# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_chon-2
_database_code_depnum_ccdc_archive 'CCDC 2298102'
loop_
_audit_author_name
_audit_author_address
'Cheng Xu'
;College of Chemistry and Chemical Engineering, Hubei Normal University
China
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 F4 N O4'
_chemical_formula_sum            'C42 H29 F4 N O4'
_chemical_formula_weight         687.66
_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'
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'

_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                   11.3020(3)
_cell_length_b                   12.0469(3)
_cell_length_c                   14.3021(4)
_cell_angle_alpha                76.589(2)
_cell_angle_beta                 79.961(2)
_cell_angle_gamma                66.586(3)
_cell_volume                     1730.84(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9200
_cell_measurement_theta_min      4.0510
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16350
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         3.190
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  57.00   0.50    0.20    --   43.99  32.00   0.00   50
  2  ω     61.00 107.00   0.50    0.20    --   43.99  32.00   0.00   92
  3  ω     75.00 103.00   0.50    0.20    --   43.99  77.00  30.00   56
  4  ω     89.00 145.00   0.50    0.28    --   96.32  33.00  30.00  112
  5  ω     89.00 116.00   0.50    0.28    --   96.32 -59.00   0.00   54
  6  ω     66.00 101.00   0.50    0.28    --   96.32 -96.00   0.00   70
  7  ω     66.00  93.00   0.50    0.20    --   43.99-138.00  60.00   54
  8  ω     93.00 129.00   0.50    0.28    --   96.32-145.00 120.00   72
  9  ω     36.00  75.00   0.50    0.28    --   96.32-145.00 120.00   78
 10  ω     40.00  93.00   0.50    0.28    --   96.32-117.00 120.00  106
 11  ω     41.00 112.00   0.50    0.28    --   96.32-117.00 150.00  142
 12  ω     45.00 106.00   0.50    0.28    --   96.32 -33.00 120.00  122
 13  ω     29.00 113.00   0.50    0.28    --   96.32 -52.00 142.00  168
 14  ω     20.00  66.00   0.50    0.20    --   43.99 -65.00 120.00   92
 15  ω     26.00 127.00   0.50    0.28    --   96.32 -87.00 150.00  202
 16  ω     16.00  42.00   0.50    0.20    --   43.99-138.00  60.00   52
 17  ω    -19.00   6.00   0.50    0.20    --   43.99 -65.00 120.00   50
 18  ω    -16.00  45.00   0.50    0.20    --   43.99 -52.00 142.00  122
 19  ω    -60.00 -25.00   0.50    0.20    --  -42.11 -43.00  60.00   70
 20  ω    -60.00 -23.00   0.50    0.20    --  -42.11 -54.00  30.00   74
 21  ω    -88.00 -27.00   0.50    0.28    --  -94.45  33.00  60.00  122
 22  ω   -103.00 -71.00   0.50    0.20    --  -42.11 -52.00 142.00   64
 23  ω     21.00  64.00   0.50    0.20    --   43.99  77.00  30.00   86
 24  ω     87.00 165.00   0.50    0.28    --   96.32  59.00 -60.00  156
 25  ω     84.00 109.00   0.50    0.20    --   43.99  32.00 -90.00   50
 26  ω     76.00 101.00   0.50    0.20    --   43.99  52.00 -72.00   50
 27  ω     77.00 155.00   0.50    0.28    --   96.32  52.00 -72.00  156
 28  ω     54.00  79.00   0.50    0.28    --   96.32-117.00-120.00   50
 29  ω     37.00 109.00   0.50    0.28    --   96.32 -96.00 -90.00  144
 30  ω     29.00  88.00   0.50    0.28    --   96.32 -68.00 -30.00  118
 31  ω     30.00  92.00   0.50    0.28    --   96.32 -68.00 -90.00  124
 32  ω     46.00 112.00   0.50    0.20    --   43.99  32.00-120.00  132
 33  ω     27.00  67.00   0.50    0.20    --   43.99  52.00 -72.00   80
 34  ω     30.00  86.00   0.50    0.28    --   96.32 -59.00   0.00  112
 35  ω      1.00  26.00   0.50    0.20    --  -42.11  52.00 -72.00   50
 36  ω    -51.00 -26.00   0.50    0.20    --  -42.11  52.00 -72.00   50
 37  ω    -46.00  -8.00   0.50    0.20    --  -42.11 104.00 -60.00   76
 38  ω    -62.00 -28.00   0.50    0.28    --  -94.45 117.00 -90.00   68
 39  ω    -80.00 -54.00   0.50    0.20    --  -42.11 104.00 -60.00   52
 40  ω    -95.00 -70.00   0.50    0.28    --  -94.45  52.00 -72.00   50
 41  ω   -113.00 -88.00   0.50    0.28    --  -94.45 117.00 -90.00   50
 42  ω    -95.00 -69.00   0.50    0.28    --  -94.45  59.00-120.00   52
 43  ω   -156.00-112.00   0.50    0.28    --  -94.45 -50.00-180.00   88
 44  ω   -156.00 -71.00   0.50    0.28    --  -94.45 -17.00-180.00  170
 45  ω    -87.00 -62.00   0.50    0.20    --  -42.11-138.00-120.00   50
 46  ω   -109.00 -83.00   0.50    0.20    --  -42.11-138.00  30.00   52
 47  ω   -118.00 -92.00   0.50    0.28    --  -94.45 -33.00  90.00   52
 48  ω    -61.00 -36.00   0.50    0.20    --  -42.11 -52.00 142.00   50
 49  ω   -108.00 -30.00   0.50    0.28    --  -94.45  25.00 150.00  156
 50  ω   -121.00 -96.00   0.50    0.28    --  -94.45 -52.00 142.00   50
 51  ω   -160.00 -71.00   0.50    0.28    --  -94.45 -68.00 120.00  178
 52  ω   -157.00-127.00   0.50    0.28    --  -94.45 -33.00  90.00   60
 53  ω    -80.00 -48.00   0.50    0.20    --  -42.11 138.00  30.00   64
 54  ω     81.00 106.00   0.50    0.20    --   43.99 138.00 150.00   50
 55  ω     88.00 113.00   0.50    0.28    --   96.32-117.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1137065000
_diffrn_orient_matrix_UB_12      -0.0860302000
_diffrn_orient_matrix_UB_13      -0.0576252000
_diffrn_orient_matrix_UB_21      -0.0955883000
_diffrn_orient_matrix_UB_22      -0.0352171000
_diffrn_orient_matrix_UB_23      -0.0402687000
_diffrn_orient_matrix_UB_31      -0.0136514000
_diffrn_orient_matrix_UB_32      0.1069054000
_diffrn_orient_matrix_UB_33      -0.0861673000
_diffrn_oxdiff_digest_frames     
;
01a31aa6a64d18fd0557934db521f47b6c000387179
;
_diffrn_oxdiff_digest_hkl        
;
014c58199e5e0682662723b1cb0b8676492dae
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5095
_reflns_number_total             6295
_reflns_odcompleteness_completeness 99.98
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.103
_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)+(0.1042P)²+0.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1818
_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. Restrained distances
 O4-C40 = O4-C40A
 1.42 with sigma of 0.02
 C41-C40 = C41A-C40A = C42A-C41A = C42-C41 = C43-C42 = C43A-C42A
 1.54 with sigma of 0.02
 C40-C41 = C41-C42
 1.54 with sigma of 0.02
 C41A-C42A = C42A-C43A
 1.54 with sigma of 0.02
 C41-C42 = C42-C43
 1.54 with sigma of 0.02
 O4-C40A
 1.42 with sigma of 0.02
 C40-C42
 2.507 with sigma of 0.04
 C41A-C43A
 2.507 with sigma of 0.04
 C41-C43
 2.507 with sigma of 0.04
 O4-C39 \\sim O4A-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C40A \\sim C41A \\sim C42A \\sim C43A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C43, C42, C41, C40, O4, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C43A, C42A, C41A, C40A, O4A, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C40A)=Sof(H40c)=Sof(H40d)=Sof(C41A)=Sof(H41c)=Sof(H41d)=Sof(C42A)=
 Sof(H42c)=Sof(H42d)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(O4A)=1-FVAR(1)
 Sof(O4)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(C42)=
 Sof(H42a)=Sof(H42b)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(H43c)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b), C40A(H40c,H40d), C41A(H41c,
 H41d), C42A(H42c,H42d)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37)
6.c Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c), C43A(H43d,H43e,H43f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.2849(2) -0.18073(18) 0.37138(18) 0.1424(8) Uani 1 1 d . . . . .
F2 F 1.06441(16) -0.28378(17) 0.40350(17) 0.1353(8) Uani 1 1 d . . . . .
F3 F 0.1574(2) 1.02998(13) -0.00312(14) 0.1253(7) Uani 1 1 d . . . . .
F4 F 0.8316(2) 0.73640(18) 0.11462(16) 0.1343(7) Uani 1 1 d . . . . .
O1 O 0.18457(13) 0.50469(14) 0.14862(13) 0.0795(5) Uani 1 1 d . . . . .
O2 O 0.34730(11) 0.33573(11) 0.19638(10) 0.0577(3) Uani 1 1 d . . . . .
O3 O 0.6310(2) 0.3493(2) 0.40346(14) 0.1094(7) Uani 1 1 d . . . . .
O4 O 0.7350(4) 0.4502(4) 0.4251(4) 0.0843(11) Uani 0.564(6) 1 d D U P A 1
N1 N 0.67062(13) 0.25449(13) 0.23823(11) 0.0508(3) Uani 1 1 d . . . . .
C1 C 0.47256(17) 0.06174(16) 0.28706(14) 0.0553(4) Uani 1 1 d . . . . .
C2 C 0.4943(2) -0.02231(19) 0.37299(16) 0.0665(5) Uani 1 1 d . . . . .
H2 H 0.552676 -0.023874 0.412232 0.080 Uiso 1 1 calc R . . . .
C3 C 0.4313(2) -0.1034(2) 0.4013(2) 0.0820(7) Uani 1 1 d . . . . .
H3 H 0.445918 -0.158545 0.459511 0.098 Uiso 1 1 calc R . . . .
C4 C 0.3479(2) -0.1018(2) 0.3435(2) 0.0907(8) Uani 1 1 d . . . . .
C5 C 0.3238(3) -0.0221(3) 0.2581(2) 0.1002(9) Uani 1 1 d . . . . .
H5 H 0.265722 -0.022638 0.219592 0.120 Uiso 1 1 calc R . . . .
C6 C 0.3870(2) 0.0598(2) 0.22919(19) 0.0777(6) Uani 1 1 d . . . . .
H6 H 0.371915 0.113897 0.170565 0.093 Uiso 1 1 calc R . . . .
C7 C 0.53297(16) 0.15458(15) 0.25830(13) 0.0510(4) Uani 1 1 d . . . . .
C8 C 0.65787(17) 0.14232(16) 0.26929(13) 0.0522(4) Uani 1 1 d . . . . .
C9 C 0.76642(17) 0.03100(17) 0.30543(15) 0.0579(4) Uani 1 1 d . . . . .
C10 C 0.80223(19) -0.07396(18) 0.26569(16) 0.0657(5) Uani 1 1 d . . . . .
H10 H 0.758109 -0.072146 0.215870 0.079 Uiso 1 1 calc R . . . .
C11 C 0.9019(2) -0.1806(2) 0.2988(2) 0.0812(7) Uani 1 1 d . . . . .
H11 H 0.924813 -0.251007 0.272692 0.097 Uiso 1 1 calc R . . . .
C12 C 0.9657(2) -0.1798(2) 0.3707(2) 0.0899(8) Uani 1 1 d . . . . .
C13 C 0.9353(3) -0.0799(3) 0.4121(2) 0.0963(8) Uani 1 1 d . . . . .
H13 H 0.981777 -0.082952 0.460881 0.116 Uiso 1 1 calc R . . . .
C14 C 0.8330(2) 0.0271(2) 0.37981(18) 0.0785(6) Uani 1 1 d . . . . .
H14 H 0.809252 0.096009 0.408053 0.094 Uiso 1 1 calc R . . . .
C15 C 0.47221(16) 0.27887(16) 0.21808(12) 0.0500(4) Uani 1 1 d . . . . .
C16 C 0.55432(16) 0.34114(15) 0.20563(12) 0.0488(4) Uani 1 1 d . . . . .
C18 C 0.38377(17) 0.52884(16) 0.14952(13) 0.0532(4) Uani 1 1 d . . . . .
C19 C 0.29681(17) 0.46156(17) 0.16374(14) 0.0580(4) Uani 1 1 d . . . . .
C20 C 0.32541(18) 0.66217(16) 0.10933(13) 0.0556(4) Uani 1 1 d . . . . .
C21 C 0.3843(2) 0.71687(18) 0.02879(14) 0.0626(5) Uani 1 1 d . . . . .
H21 H 0.462371 0.669133 -0.000601 0.075 Uiso 1 1 calc R . . . .
C22 C 0.3292(2) 0.8406(2) -0.00829(16) 0.0754(6) Uani 1 1 d . . . . .
H22 H 0.370016 0.876753 -0.061483 0.090 Uiso 1 1 calc R . . . .
C23 C 0.2138(3) 0.90866(19) 0.03460(18) 0.0806(6) Uani 1 1 d . . . . .
C24 C 0.1516(2) 0.8601(2) 0.1133(2) 0.0836(7) Uani 1 1 d . . . . .
H24 H 0.073056 0.908716 0.141425 0.100 Uiso 1 1 calc R . . . .
C25 C 0.2085(2) 0.73651(19) 0.15016(17) 0.0729(6) Uani 1 1 d . . . . .
H25 H 0.167178 0.701982 0.204033 0.088 Uiso 1 1 calc R . . . .
C26 C 0.51069(16) 0.47044(15) 0.17003(12) 0.0501(4) Uani 1 1 d . . . . .
C27 C 0.59744(17) 0.54002(16) 0.15660(13) 0.0525(4) Uani 1 1 d . . . . .
C28 C 0.70024(19) 0.52116(18) 0.08522(15) 0.0613(5) Uani 1 1 d . . . . .
H28 H 0.716017 0.463355 0.046717 0.074 Uiso 1 1 calc R . . . .
C29 C 0.7798(2) 0.5880(2) 0.07087(18) 0.0779(6) Uani 1 1 d . . . . .
H29 H 0.849006 0.575473 0.023391 0.094 Uiso 1 1 calc R . . . .
C30 C 0.7535(3) 0.6722(2) 0.1281(2) 0.0859(7) Uani 1 1 d . . . . .
C31 C 0.6532(3) 0.6938(2) 0.19852(19) 0.0821(7) Uani 1 1 d . . . . .
H31 H 0.638461 0.751936 0.236484 0.099 Uiso 1 1 calc R . . . .
C32 C 0.5736(2) 0.62758(18) 0.21253(15) 0.0644(5) Uani 1 1 d . . . . .
H32 H 0.503998 0.641997 0.259669 0.077 Uiso 1 1 calc R . . . .
C33 C 0.79127(17) 0.27155(16) 0.22867(15) 0.0590(5) Uani 1 1 d . . . . .
C34 C 0.8822(2) 0.2262(2) 0.1555(2) 0.0788(7) Uani 1 1 d . . . . .
H34 H 0.865441 0.184363 0.115421 0.095 Uiso 1 1 calc R . . . .
C35 C 0.9987(2) 0.2431(3) 0.1416(3) 0.1126(11) Uani 1 1 d . . . . .
H35 H 1.060520 0.211652 0.092642 0.135 Uiso 1 1 calc R . . . .
C36 C 1.0233(3) 0.3052(3) 0.1990(4) 0.1319(15) Uani 1 1 d . . . . .
H36 H 1.101065 0.317545 0.188587 0.158 Uiso 1 1 calc R . . . .
C37 C 0.9332(3) 0.3496(3) 0.2724(3) 0.1088(11) Uani 1 1 d . . . . .
H37 H 0.950902 0.392441 0.311091 0.131 Uiso 1 1 calc R . . . .
C38 C 0.8157(2) 0.33244(19) 0.29074(19) 0.0726(6) Uani 1 1 d . . . . .
C39 C 0.7219(3) 0.3778(2) 0.3726(2) 0.0836(7) Uani 1 1 d D U . . .
C40 C 0.6420(7) 0.4974(7) 0.5037(5) 0.116(2) Uani 0.564(6) 1 d D U P A 1
H40A H 0.563489 0.559440 0.477929 0.139 Uiso 0.564(6) 1 calc R . P A 1
H40B H 0.619957 0.431272 0.545580 0.139 Uiso 0.564(6) 1 calc R . P A 1
C41 C 0.6949(7) 0.5505(7) 0.5586(5) 0.132(2) Uani 0.564(6) 1 d D U P A 1
H41A H 0.625155 0.591969 0.603430 0.158 Uiso 0.564(6) 1 calc R . P A 1
H41B H 0.758020 0.483013 0.597072 0.158 Uiso 0.564(6) 1 calc R . P A 1
C42 C 0.7555(10) 0.6352(10) 0.5107(7) 0.174(4) Uani 0.564(6) 1 d D U P A 1
H42A H 0.694714 0.701135 0.469437 0.209 Uiso 0.564(6) 1 calc R . P A 1
H42B H 0.829318 0.592839 0.469028 0.209 Uiso 0.564(6) 1 calc R . P A 1
C43 C 0.7996(16) 0.6900(13) 0.5708(10) 0.191(6) Uani 0.564(6) 1 d D U P A 1
H43A H 0.871653 0.710056 0.536776 0.287 Uiso 0.564(6) 1 calc GR . P A 1
H43B H 0.826023 0.632722 0.629320 0.287 Uiso 0.564(6) 1 calc GR . P A 1
H43C H 0.730490 0.763394 0.586011 0.287 Uiso 0.564(6) 1 calc GR . P A 1
C40A C 0.7087(7) 0.5062(6) 0.4719(5) 0.0830(18) Uani 0.436(6) 1 d D U P A 2
H40C H 0.715147 0.441772 0.528085 0.100 Uiso 0.436(6) 1 calc R . P A 2
H40D H 0.618001 0.553096 0.462346 0.100 Uiso 0.436(6) 1 calc R . P A 2
C41A C 0.7747(8) 0.5882(7) 0.4833(5) 0.089(2) Uani 0.436(6) 1 d D U P A 2
H41C H 0.867650 0.543307 0.479110 0.107 Uiso 0.436(6) 1 calc R . P A 2
H41D H 0.756001 0.658419 0.430890 0.107 Uiso 0.436(6) 1 calc R . P A 2
C42A C 0.7317(8) 0.6328(7) 0.5777(5) 0.096(2) Uani 0.436(6) 1 d D U P A 2
H42C H 0.758320 0.563616 0.630359 0.115 Uiso 0.436(6) 1 calc R . P A 2
H42D H 0.637968 0.671193 0.584951 0.115 Uiso 0.436(6) 1 calc R . P A 2
C43A C 0.7901(12) 0.7242(10) 0.5816(10) 0.100(3) Uani 0.436(6) 1 d D U P A 2
H43D H 0.752505 0.798369 0.536487 0.149 Uiso 0.436(6) 1 calc GR . P A 2
H43E H 0.881968 0.690017 0.565321 0.149 Uiso 0.436(6) 1 calc GR . P A 2
H43F H 0.773174 0.742583 0.645606 0.149 Uiso 0.436(6) 1 calc GR . P A 2
O4A O 0.7781(6) 0.4551(5) 0.3871(4) 0.0790(13) Uani 0.436(6) 1 d D U P A 2


_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
F1 C4 1.354(2) . ?
F2 C12 1.354(3) . ?
F3 C23 1.359(3) . ?
F4 C30 1.352(2) . ?
O1 C19 1.202(2) . ?
O2 C15 1.358(2) . ?
O2 C19 1.385(2) . ?
O3 C39 1.191(3) . ?
O4 C39 1.338(5) . ?
O4 C40 1.450(6) . ?
N1 C8 1.378(2) . ?
N1 C16 1.390(2) . ?
N1 C33 1.437(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.388(3) . ?
C1 C7 1.477(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.350(4) . ?
C4 C5 1.361(4) . ?
C5 C6 1.387(3) . ?
C7 C8 1.393(2) . ?
C7 C15 1.402(2) . ?
C8 C9 1.471(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.389(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.359(4) . ?
C12 C13 1.359(4) . ?
C13 C14 1.391(3) . ?
C15 C16 1.375(2) . ?
C16 C26 1.428(2) . ?
C18 C19 1.467(2) . ?
C18 C20 1.486(2) . ?
C18 C26 1.374(2) . ?
C20 C21 1.391(3) . ?
C20 C25 1.386(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.362(3) . ?
C23 C24 1.360(3) . ?
C24 C25 1.378(3) . ?
C26 C27 1.488(2) . ?
C27 C28 1.388(3) . ?
C27 C32 1.384(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.360(4) . ?
C30 C31 1.362(4) . ?
C31 C32 1.385(3) . ?
C33 C34 1.377(3) . ?
C33 C38 1.397(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.356(5) . ?
C36 C37 1.372(5) . ?
C37 C38 1.395(3) . ?
C38 C39 1.482(4) . ?
C39 O4A 1.386(5) . ?
C40 C41 1.444(7) . ?
C41 C42 1.430(8) . ?
C42 C43 1.448(10) . ?
C40A C41A 1.504(9) . ?
C40A O4A 1.447(8) . ?
C41A C42A 1.499(7) . ?
C42A C43A 1.508(9) . ?

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 O2 C19 120.19(13) . . ?
C39 O4 C40 123.6(4) . . ?
C8 N1 C16 108.85(13) . . ?
C8 N1 C33 123.96(15) . . ?
C16 N1 C33 126.58(14) . . ?
C2 C1 C6 117.83(18) . . ?
C2 C1 C7 122.17(17) . . ?
C6 C1 C7 119.95(17) . . ?
C3 C2 C1 121.4(2) . . ?
C4 C3 C2 119.1(2) . . ?
F1 C4 C5 118.7(3) . . ?
C3 C4 F1 119.3(3) . . ?
C3 C4 C5 122.0(2) . . ?
C4 C5 C6 119.2(2) . . ?
C5 C6 C1 120.5(2) . . ?
C8 C7 C1 128.96(16) . . ?
C8 C7 C15 104.44(14) . . ?
C15 C7 C1 126.51(15) . . ?
N1 C8 C7 109.57(15) . . ?
N1 C8 C9 121.71(15) . . ?
C7 C8 C9 128.71(15) . . ?
C10 C9 C8 119.49(18) . . ?
C14 C9 C8 121.64(19) . . ?
C14 C9 C10 118.86(19) . . ?
C11 C10 C9 121.2(2) . . ?
C12 C11 C10 118.0(2) . . ?
F2 C12 C11 118.6(3) . . ?
F2 C12 C13 117.9(3) . . ?
C11 C12 C13 123.4(2) . . ?
C12 C13 C14 118.5(2) . . ?
C9 C14 C13 120.0(2) . . ?
O2 C15 C7 126.28(14) . . ?
O2 C15 C16 122.31(15) . . ?
C16 C15 C7 111.37(15) . . ?
N1 C16 C26 133.21(15) . . ?
C15 C16 N1 105.77(14) . . ?
C15 C16 C26 120.94(16) . . ?
C19 C18 C20 115.16(16) . . ?
C26 C18 C19 121.57(16) . . ?
C26 C18 C20 123.25(16) . . ?
O1 C19 O2 115.73(16) . . ?
O1 C19 C18 126.32(18) . . ?
O2 C19 C18 117.94(15) . . ?
C21 C20 C18 121.59(17) . . ?
C25 C20 C18 120.96(17) . . ?
C25 C20 C21 117.44(18) . . ?
C22 C21 C20 121.2(2) . . ?
C23 C22 C21 118.6(2) . . ?
F3 C23 C22 118.9(2) . . ?
F3 C23 C24 118.4(2) . . ?
C24 C23 C22 122.7(2) . . ?
C23 C24 C25 118.0(2) . . ?
C24 C25 C20 122.0(2) . . ?
C16 C26 C27 121.94(15) . . ?
C18 C26 C16 117.00(15) . . ?
C18 C26 C27 121.06(15) . . ?
C28 C27 C26 120.28(16) . . ?
C32 C27 C26 120.41(16) . . ?
C32 C27 C28 119.27(17) . . ?
C27 C28 C29 120.51(19) . . ?
C30 C29 C28 118.2(2) . . ?
F4 C30 C29 118.1(2) . . ?
F4 C30 C31 118.9(2) . . ?
C29 C30 C31 123.00(19) . . ?
C30 C31 C32 118.8(2) . . ?
C27 C32 C31 120.2(2) . . ?
C34 C33 N1 117.52(18) . . ?
C34 C33 C38 120.95(18) . . ?
C38 C33 N1 121.53(18) . . ?
C33 C34 C35 119.7(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 119.8(2) . . ?
C36 C37 C38 121.9(3) . . ?
C33 C38 C39 122.16(19) . . ?
C37 C38 C33 117.1(3) . . ?
C37 C38 C39 120.8(2) . . ?
O3 C39 O4 111.7(3) . . ?
O3 C39 C38 125.0(2) . . ?
O3 C39 O4A 139.5(4) . . ?
O4 C39 C38 123.2(3) . . ?
O4A C39 C38 95.5(3) . . ?
C41 C40 O4 110.5(5) . . ?
C42 C41 C40 120.4(7) . . ?
C41 C42 C43 117.2(9) . . ?
O4A C40A C41A 104.2(5) . . ?
C42A C41A C40A 112.1(6) . . ?
C41A C42A C43A 110.1(7) . . ?
C39 O4A C40A 107.1(4) . . ?

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
F1 C4 C5 C6 179.5(3) . . . . ?
F2 C12 C13 C14 -179.2(2) . . . . ?
F3 C23 C24 C25 179.0(2) . . . . ?
F4 C30 C31 C32 -179.7(2) . . . . ?
O2 C15 C16 N1 178.04(15) . . . . ?
O2 C15 C16 C26 0.8(3) . . . . ?
O3 C39 O4A C40A 7.4(8) . . . . ?
O4 C40 C41 C42 48.4(10) . . . . ?
N1 C8 C9 C10 -126.88(19) . . . . ?
N1 C8 C9 C14 54.3(3) . . . . ?
N1 C16 C26 C18 -176.00(18) . . . . ?
N1 C16 C26 C27 3.3(3) . . . . ?
N1 C33 C34 C35 178.3(2) . . . . ?
N1 C33 C38 C37 -176.9(2) . . . . ?
N1 C33 C38 C39 2.9(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C7 C8 N1 -175.90(17) . . . . ?
C1 C7 C8 C9 5.4(3) . . . . ?
C1 C7 C15 O2 -1.5(3) . . . . ?
C1 C7 C15 C16 176.12(17) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C7 C8 39.3(3) . . . . ?
C2 C1 C7 C15 -136.7(2) . . . . ?
C2 C3 C4 F1 -179.5(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C1 C7 C8 -143.3(2) . . . . ?
C6 C1 C7 C15 40.8(3) . . . . ?
C7 C1 C2 C3 176.11(19) . . . . ?
C7 C1 C6 C5 -176.2(2) . . . . ?
C7 C8 C9 C10 51.7(3) . . . . ?
C7 C8 C9 C14 -127.1(2) . . . . ?
C7 C15 C16 N1 0.3(2) . . . . ?
C7 C15 C16 C26 -176.91(16) . . . . ?
C8 N1 C16 C15 0.19(19) . . . . ?
C8 N1 C16 C26 176.90(18) . . . . ?
C8 N1 C33 C34 70.2(3) . . . . ?
C8 N1 C33 C38 -110.1(2) . . . . ?
C8 C7 C15 O2 -178.28(17) . . . . ?
C8 C7 C15 C16 -0.6(2) . . . . ?
C8 C9 C10 C11 -178.86(17) . . . . ?
C8 C9 C14 C13 -180.0(2) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C9 C14 C13 1.2(3) . . . . ?
C10 C11 C12 F2 -179.6(2) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C9 -1.4(4) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C15 O2 C19 O1 -178.17(18) . . . . ?
C15 O2 C19 C18 2.7(3) . . . . ?
C15 C7 C8 N1 0.8(2) . . . . ?
C15 C7 C8 C9 -177.93(18) . . . . ?
C15 C16 C26 C18 0.3(3) . . . . ?
C15 C16 C26 C27 179.56(16) . . . . ?
C16 N1 C8 C7 -0.6(2) . . . . ?
C16 N1 C8 C9 178.18(16) . . . . ?
C16 N1 C33 C34 -99.8(2) . . . . ?
C16 N1 C33 C38 79.8(3) . . . . ?
C16 C26 C27 C28 68.6(2) . . . . ?
C16 C26 C27 C32 -113.9(2) . . . . ?
C18 C20 C21 C22 179.71(19) . . . . ?
C18 C20 C25 C24 -179.1(2) . . . . ?
C18 C26 C27 C28 -112.1(2) . . . . ?
C18 C26 C27 C32 65.3(2) . . . . ?
C19 O2 C15 C7 174.98(17) . . . . ?
C19 O2 C15 C16 -2.4(3) . . . . ?
C19 C18 C20 C21 -128.17(19) . . . . ?
C19 C18 C20 C25 50.8(3) . . . . ?
C19 C18 C26 C16 0.1(3) . . . . ?
C19 C18 C26 C27 -179.14(16) . . . . ?
C20 C18 C19 O1 -2.2(3) . . . . ?
C20 C18 C19 O2 176.78(16) . . . . ?
C20 C18 C26 C16 -178.15(16) . . . . ?
C20 C18 C26 C27 2.6(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C22 C23 F3 -178.4(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C25 C20 C21 C22 0.7(3) . . . . ?
C26 C18 C19 O1 179.4(2) . . . . ?
C26 C18 C19 O2 -1.6(3) . . . . ?
C26 C18 C20 C21 50.2(3) . . . . ?
C26 C18 C20 C25 -130.8(2) . . . . ?
C26 C27 C28 C29 178.48(19) . . . . ?
C26 C27 C32 C31 -178.76(19) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
C28 C29 C30 F4 179.4(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C27 0.9(4) . . . . ?
C32 C27 C28 C29 1.0(3) . . . . ?
C33 N1 C8 C7 -172.17(17) . . . . ?
C33 N1 C8 C9 6.6(3) . . . . ?
C33 N1 C16 C15 171.48(17) . . . . ?
C33 N1 C16 C26 -11.8(3) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C33 C38 C39 O3 13.8(4) . . . . ?
C33 C38 C39 O4 -170.8(3) . . . . ?
C33 C38 C39 O4A -164.0(3) . . . . ?
C34 C33 C38 C37 2.7(3) . . . . ?
C34 C33 C38 C39 -177.5(2) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C33 -2.3(4) . . . . ?
C36 C37 C38 C39 177.9(3) . . . . ?
C37 C38 C39 O3 -166.4(3) . . . . ?
C37 C38 C39 O4 9.0(4) . . . . ?
C37 C38 C39 O4A 15.8(4) . . . . ?
C38 C33 C34 C35 -1.3(3) . . . . ?
C38 C39 O4A C40A -175.4(4) . . . . ?
C39 O4 C40 C41 168.1(6) . . . . ?
C40 O4 C39 O3 -5.7(7) . . . . ?
C40 O4 C39 C38 178.4(5) . . . . ?
C40 C41 C42 C43 176.6(10) . . . . ?
C40A C41A C42A C43A -174.4(7) . . . . ?
C41A C40A O4A C39 179.8(5) . . . . ?
O4A C40A C41A C42A -169.9(6) . . . . ?

_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 4.918
_oxdiff_exptl_absorpt_empirical_full_min 0.534
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2327902'
loop_
_audit_author_name
_audit_author_address
'Cheng Xu'
;College of Chemistry and Chemical Engineering, Hubei Normal University
China
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N O4'
_chemical_formula_weight         612.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.128(8)
_cell_length_b                   11.730(8)
_cell_length_c                   14.406(10)
_cell_angle_alpha                73.175(16)
_cell_angle_beta                 81.066(17)
_cell_angle_gamma                65.706(16)
_cell_volume                     1639(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4188
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27572
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_full        25.041
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5708
_reflns_number_gt                2575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²+0.9604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5708
_refine_ls_number_parameters     461
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2924
_refine_ls_wR_factor_gt          0.2308
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3714(5) 0.7558(5) 0.0182(4) 0.0779(15) Uani 1 1 d . . . . .
H1 H 0.4504 0.7071 -0.0093 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3149(7) 0.8872(6) -0.0210(4) 0.0945(18) Uani 1 1 d . . . . .
H2 H 0.3562 0.9269 -0.0736 0.113 Uiso 1 1 calc R U . . .
C3 C 0.1970(7) 0.9592(6) 0.0184(5) 0.0961(18) Uani 1 1 d . . . . .
H3 H 0.1579 1.0478 -0.0079 0.115 Uiso 1 1 calc R U . . .
C4 C 0.1373(6) 0.9010(6) 0.0960(5) 0.0896(17) Uani 1 1 d . . . . .
H4 H 0.0574 0.9498 0.1225 0.107 Uiso 1 1 calc R U . . .
C5 C 0.1952(5) 0.7704(5) 0.1350(4) 0.0766(14) Uani 1 1 d . . . . .
H5 H 0.1537 0.7319 0.1881 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3131(5) 0.6944(5) 0.0977(4) 0.0640(13) Uani 1 1 d . . . . .
C7 C 0.2865(5) 0.4846(5) 0.1537(3) 0.0640(13) Uani 1 1 d . . . . .
C8 C 0.3740(4) 0.5527(4) 0.1394(3) 0.0589(12) Uani 1 1 d . . . . .
C9 C 0.5048(4) 0.4894(4) 0.1628(3) 0.0557(12) Uani 1 1 d . . . . .
C10 C 0.5501(4) 0.3538(4) 0.2013(3) 0.0532(11) Uani 1 1 d . . . . .
C11 C 0.4687(4) 0.2888(4) 0.2144(3) 0.0543(11) Uani 1 1 d . . . . .
C12 C 0.5310(4) 0.1580(4) 0.2581(3) 0.0550(11) Uani 1 1 d . . . . .
C13 C 0.6570(4) 0.1425(4) 0.2723(3) 0.0576(12) Uani 1 1 d . . . . .
C14 C 0.7703(5) 0.0244(4) 0.3125(4) 0.0678(13) Uani 1 1 d . . . . .
C15 C 0.8070(5) -0.0839(5) 0.2779(4) 0.0762(15) Uani 1 1 d . . . . .
H15 H 0.7588 -0.0817 0.2297 0.091 Uiso 1 1 calc R U . . .
C16 C 0.9131(6) -0.1945(6) 0.3132(6) 0.104(2) Uani 1 1 d . . . . .
H16 H 0.9377 -0.2665 0.2887 0.125 Uiso 1 1 calc R U . . .
C17 C 0.9827(7) -0.1971(7) 0.3854(7) 0.127(3) Uani 1 1 d . . . . .
H17 H 1.0547 -0.2717 0.4100 0.152 Uiso 1 1 calc R U . . .
C18 C 0.9475(7) -0.0922(7) 0.4214(6) 0.136(3) Uani 1 1 d . . . . .
H18 H 0.9955 -0.0951 0.4701 0.163 Uiso 1 1 calc R U . . .
C19 C 0.8410(6) 0.0182(6) 0.3858(5) 0.100(2) Uani 1 1 d . . . . .
H19 H 0.8163 0.0894 0.4112 0.120 Uiso 1 1 calc R U . . .
C20 C 0.4703(4) 0.0620(4) 0.2881(4) 0.0608(12) Uani 1 1 d . . . . .
C21 C 0.4923(5) -0.0261(5) 0.3781(4) 0.0754(14) Uani 1 1 d . . . . .
H21 H 0.5511 -0.0283 0.4186 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4291(7) -0.1096(5) 0.4086(5) 0.0961(18) Uani 1 1 d . . . . .
H22 H 0.4432 -0.1658 0.4702 0.115 Uiso 1 1 calc R U . . .
C23 C 0.3455(7) -0.1114(6) 0.3495(7) 0.107(2) Uani 1 1 d . . . . .
H23 H 0.3039 -0.1694 0.3698 0.128 Uiso 1 1 calc R U . . .
C24 C 0.3242(6) -0.0272(7) 0.2606(6) 0.109(2) Uani 1 1 d . . . . .
H24 H 0.2671 -0.0276 0.2201 0.130 Uiso 1 1 calc R U . . .
C25 C 0.3858(5) 0.0594(5) 0.2292(4) 0.0836(16) Uani 1 1 d . . . . .
H25 H 0.3699 0.1162 0.1680 0.100 Uiso 1 1 calc R U . . .
C26 C 0.5922(4) 0.5596(4) 0.1512(3) 0.0599(12) Uani 1 1 d . . . . .
C27 C 0.5695(5) 0.6461(5) 0.2070(4) 0.0748(14) Uani 1 1 d . . . . .
H27 H 0.4986 0.6598 0.2520 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6506(7) 0.7109(6) 0.1962(5) 0.1001(19) Uani 1 1 d . . . . .
H28 H 0.6346 0.7682 0.2340 0.120 Uiso 1 1 calc R U . . .
C29 C 0.7557(8) 0.6920(7) 0.1297(6) 0.122(2) Uani 1 1 d . . . . .
H29 H 0.8113 0.7354 0.1232 0.146 Uiso 1 1 calc R U . . .
C30 C 0.7776(6) 0.6085(6) 0.0733(5) 0.106(2) Uani 1 1 d . . . . .
H30 H 0.8478 0.5962 0.0277 0.127 Uiso 1 1 calc R U . . .
C31 C 0.6965(5) 0.5430(5) 0.0835(4) 0.0800(15) Uani 1 1 d . . . . .
H31 H 0.7121 0.4870 0.0446 0.096 Uiso 1 1 calc R U . . .
C32 C 0.7914(5) 0.2768(4) 0.2314(4) 0.0724(14) Uani 1 1 d . . . . .
C33 C 0.8816(6) 0.2331(5) 0.1605(5) 0.0973(19) Uani 1 1 d . . . . .
H33 H 0.8624 0.1940 0.1203 0.117 Uiso 1 1 calc R U . . .
C34 C 1.0001(7) 0.2466(7) 0.1485(8) 0.153(4) Uani 1 1 d . . . . .
H34 H 1.0622 0.2142 0.1017 0.183 Uiso 1 1 calc R U . . .
C35 C 1.0266(7) 0.3074(8) 0.2050(10) 0.174(5) Uani 1 1 d . . . . .
H35 H 1.1056 0.3193 0.1951 0.209 Uiso 1 1 calc R U . . .
C36 C 0.9372(7) 0.3515(6) 0.2769(8) 0.142(3) Uani 1 1 d . . . . .
H36 H 0.9564 0.3925 0.3156 0.170 Uiso 1 1 calc R U . . .
C37 C 0.8189(5) 0.3351(5) 0.2917(5) 0.0856(17) Uani 1 1 d . . . . .
C38 C 0.7249(8) 0.3792(6) 0.3715(6) 0.100(2) Uani 1 1 d . . . . .
C39A C 0.7075(18) 0.517(2) 0.4820(14) 0.159(3) Uani 0.430(11) 1 d D U P A 1
H39A H 0.6229 0.5361 0.5104 0.190 Uiso 0.430(11) 1 calc R U P A 1
C40A C 0.8143(19) 0.563(2) 0.5040(14) 0.160(3) Uani 0.430(11) 1 d D U P A 1
H40A H 0.8939 0.5639 0.4732 0.192 Uiso 0.430(11) 1 calc R U P A 1
C41A C 0.7404(18) 0.6033(18) 0.5909(10) 0.137(3) Uani 0.430(11) 1 d D U P A 1
H41A H 0.6783 0.5785 0.6332 0.165 Uiso 0.430(11) 1 calc R U P A 1
C42A C 0.8024(19) 0.7016(19) 0.5871(15) 0.131(5) Uani 0.430(11) 1 d D U P A 1
H42A H 0.7664 0.7415 0.6402 0.196 Uiso 0.430(11) 1 calc R U P A 1
H42B H 0.8963 0.6573 0.5920 0.196 Uiso 0.430(11) 1 calc R U P A 1
H42C H 0.7829 0.7667 0.5269 0.196 Uiso 0.430(11) 1 calc R U P A 1
C39B C 0.6595(14) 0.4855(16) 0.4902(10) 0.170(3) Uani 0.570(11) 1 d D U P A 2
H39B H 0.5737 0.4909 0.4900 0.204 Uiso 0.570(11) 1 calc R U P A 2
C40B C 0.7072(16) 0.5172(13) 0.5689(9) 0.167(3) Uani 0.570(11) 1 d D U P A 2
H40B H 0.7077 0.4877 0.6361 0.201 Uiso 0.570(11) 1 calc R U P A 2
C41B C 0.7545(17) 0.6166(15) 0.4958(10) 0.167(3) Uani 0.570(11) 1 d D U P A 2
H41B H 0.7734 0.6317 0.4292 0.200 Uiso 0.570(11) 1 calc R U P A 2
C42B C 0.759(2) 0.6811(18) 0.5716(14) 0.172(5) Uani 0.570(11) 1 d D U P A 2
H42D H 0.7880 0.7505 0.5412 0.258 Uiso 0.570(11) 1 calc R U P A 2
H42E H 0.6730 0.7146 0.6015 0.258 Uiso 0.570(11) 1 calc R U P A 2
H42F H 0.8200 0.6190 0.6201 0.258 Uiso 0.570(11) 1 calc R U P A 2
N1 N 0.6691(3) 0.2608(3) 0.2384(3) 0.0603(10) Uani 1 1 d . . . . .
O1 O 0.6283(6) 0.3572(5) 0.3977(3) 0.1213(17) Uani 1 1 d . . . . .
O2 O 0.7608(5) 0.4452(5) 0.4137(5) 0.1583(19) Uani 1 1 d D U . . .
O3 O 0.3399(3) 0.3506(3) 0.1895(2) 0.0633(9) Uani 1 1 d . . . . .
O4 O 0.1709(3) 0.5310(3) 0.1369(3) 0.0887(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(7) . ?
C1 C6 1.388(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C8 1.485(6) . ?
C7 O4 1.205(5) . ?
C7 O3 1.395(5) . ?
C7 C8 1.454(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.418(6) . ?
C9 C26 1.478(6) . ?
C10 C11 1.366(6) . ?
C10 N1 1.387(5) . ?
C11 O3 1.365(5) . ?
C11 C12 1.390(6) . ?
C12 C13 1.378(6) . ?
C12 C20 1.472(6) . ?
C13 N1 1.387(5) . ?
C13 C14 1.473(6) . ?
C14 C19 1.380(7) . ?
C14 C15 1.381(7) . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.375(7) . ?
C20 C21 1.387(7) . ?
C21 C22 1.367(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.381(6) . ?
C26 C27 1.392(6) . ?
C27 C28 1.367(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.369(7) . ?
C32 C37 1.383(7) . ?
C32 N1 1.433(6) . ?
C33 C34 1.370(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.356(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.487(10) . ?
C38 O1 1.188(8) . ?
C38 O2 1.316(7) . ?
C39A O2 1.386(9) . ?
C39A C40A 1.593(10) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.473(10) . ?
C40A H40A 0.9300 . ?
C41A C42A 1.555(9) . ?
C41A H41A 0.9300 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C39B O2 1.478(9) . ?
C39B C40B 1.517(9) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.539(9) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.515(10) . ?
C41B H41B 0.9300 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 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
C2 C1 C6 121.5(5) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.1(5) . . ?
C5 C6 C8 121.5(5) . . ?
C1 C6 C8 121.3(5) . . ?
O4 C7 O3 115.1(4) . . ?
O4 C7 C8 127.1(5) . . ?
O3 C7 C8 117.8(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 C6 122.6(4) . . ?
C7 C8 C6 115.5(4) . . ?
C8 C9 C10 116.5(4) . . ?
C8 C9 C26 121.8(4) . . ?
C10 C9 C26 121.6(4) . . ?
C11 C10 N1 105.0(4) . . ?
C11 C10 C9 121.9(4) . . ?
N1 C10 C9 133.0(4) . . ?
O3 C11 C10 121.8(4) . . ?
O3 C11 C12 125.7(4) . . ?
C10 C11 C12 112.4(4) . . ?
C13 C12 C11 104.5(4) . . ?
C13 C12 C20 128.7(4) . . ?
C11 C12 C20 126.6(4) . . ?
C12 C13 N1 109.3(4) . . ?
C12 C13 C14 129.8(4) . . ?
N1 C13 C14 120.9(4) . . ?
C19 C14 C15 118.5(5) . . ?
C19 C14 C13 121.4(5) . . ?
C15 C14 C13 120.1(5) . . ?
C16 C15 C14 121.2(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 117.5(4) . . ?
C25 C20 C12 121.1(5) . . ?
C21 C20 C12 121.3(4) . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.2(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 120.4(6) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C31 C26 C27 118.6(4) . . ?
C31 C26 C9 120.8(4) . . ?
C27 C26 C9 120.6(4) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.5(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 120.3(5) . . ?
C33 C32 N1 117.1(5) . . ?
C37 C32 N1 122.7(5) . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.5(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 118.7(7) . . ?
C36 C37 C38 119.8(7) . . ?
C32 C37 C38 121.5(5) . . ?
O1 C38 O2 121.8(8) . . ?
O1 C38 C37 125.5(5) . . ?
O2 C38 C37 112.7(7) . . ?
O2 C39A C40A 109.2(10) . . ?
O2 C39A H39A 125.4 . . ?
C40A C39A H39A 125.4 . . ?
C41A C40A C39A 93.7(9) . . ?
C41A C40A H40A 133.1 . . ?
C39A C40A H40A 133.2 . . ?
C40A C41A C42A 95.2(9) . . ?
C40A C41A H41A 132.4 . . ?
C42A C41A H41A 132.4 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.4 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O2 C39B C40B 114.3(10) . . ?
O2 C39B H39B 122.9 . . ?
C40B C39B H39B 122.9 . . ?
C39B C40B C41B 93.2(9) . . ?
C39B C40B H40B 133.4 . . ?
C41B C40B H40B 133.4 . . ?
C42B C41B C40B 94.1(9) . . ?
C42B C41B H41B 132.9 . . ?
C40B C41B H41B 132.9 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C10 N1 C13 108.9(3) . . ?
C10 N1 C32 126.8(4) . . ?
C13 N1 C32 123.8(4) . . ?
C38 O2 C39A 137.3(9) . . ?
C38 O2 C39B 107.8(8) . . ?
C11 O3 C7 119.9(4) . . ?

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
C6 C1 C2 C3 -1.1(8) . . . . ?
C1 C2 C3 C4 0.5(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C8 -179.0(5) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C2 C1 C6 C8 179.8(5) . . . . ?
O4 C7 C8 C9 178.9(5) . . . . ?
O3 C7 C8 C9 -2.0(6) . . . . ?
O4 C7 C8 C6 -1.4(7) . . . . ?
O3 C7 C8 C6 177.8(4) . . . . ?
C5 C6 C8 C9 -131.1(5) . . . . ?
C1 C6 C8 C9 50.1(6) . . . . ?
C5 C6 C8 C7 49.2(6) . . . . ?
C1 C6 C8 C7 -129.6(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C6 C8 C9 C10 -179.5(4) . . . . ?
C7 C8 C9 C26 -177.9(4) . . . . ?
C6 C8 C9 C26 2.4(7) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C26 C9 C10 C11 178.4(4) . . . . ?
C8 C9 C10 N1 -175.0(4) . . . . ?
C26 C9 C10 N1 3.1(7) . . . . ?
N1 C10 C11 O3 177.5(4) . . . . ?
C9 C10 C11 O3 1.1(6) . . . . ?
N1 C10 C11 C12 -0.2(5) . . . . ?
C9 C10 C11 C12 -176.6(4) . . . . ?
O3 C11 C12 C13 -177.6(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
O3 C11 C12 C20 -1.7(7) . . . . ?
C10 C11 C12 C20 175.9(4) . . . . ?
C11 C12 C13 N1 0.2(5) . . . . ?
C20 C12 C13 N1 -175.6(4) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C20 C12 C13 C14 6.7(8) . . . . ?
C12 C13 C14 C19 -129.5(6) . . . . ?
N1 C13 C14 C19 53.1(7) . . . . ?
C12 C13 C14 C15 49.7(7) . . . . ?
N1 C13 C14 C15 -127.8(5) . . . . ?
C19 C14 C15 C16 -1.6(8) . . . . ?
C13 C14 C15 C16 179.2(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
C16 C17 C18 C19 0.2(13) . . . . ?
C17 C18 C19 C14 -1.0(11) . . . . ?
C15 C14 C19 C18 1.7(9) . . . . ?
C13 C14 C19 C18 -179.1(6) . . . . ?
C13 C12 C20 C25 -141.8(5) . . . . ?
C11 C12 C20 C25 43.3(7) . . . . ?
C13 C12 C20 C21 40.7(7) . . . . ?
C11 C12 C20 C21 -134.3(5) . . . . ?
C25 C20 C21 C22 -2.0(7) . . . . ?
C12 C20 C21 C22 175.6(5) . . . . ?
C20 C21 C22 C23 2.2(9) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C21 C20 C25 C24 1.0(8) . . . . ?
C12 C20 C25 C24 -176.7(5) . . . . ?
C23 C24 C25 C20 -0.1(9) . . . . ?
C8 C9 C26 C31 -113.4(5) . . . . ?
C10 C9 C26 C31 68.6(6) . . . . ?
C8 C9 C26 C27 65.3(6) . . . . ?
C10 C9 C26 C27 -112.7(5) . . . . ?
C31 C26 C27 C28 -1.3(8) . . . . ?
C9 C26 C27 C28 180.0(5) . . . . ?
C26 C27 C28 C29 0.2(9) . . . . ?
C27 C28 C29 C30 0.8(11) . . . . ?
C28 C29 C30 C31 -0.8(11) . . . . ?
C29 C30 C31 C26 -0.4(10) . . . . ?
C27 C26 C31 C30 1.4(8) . . . . ?
C9 C26 C31 C30 -179.9(5) . . . . ?
C37 C32 C33 C34 0.0(9) . . . . ?
N1 C32 C33 C34 179.1(6) . . . . ?
C32 C33 C34 C35 -2.2(12) . . . . ?
C33 C34 C35 C36 2.4(14) . . . . ?
C34 C35 C36 C37 -0.5(13) . . . . ?
C35 C36 C37 C32 -1.6(10) . . . . ?
C35 C36 C37 C38 178.0(7) . . . . ?
C33 C32 C37 C36 1.9(8) . . . . ?
N1 C32 C37 C36 -177.2(5) . . . . ?
C33 C32 C37 C38 -177.8(5) . . . . ?
N1 C32 C37 C38 3.2(8) . . . . ?
C36 C37 C38 O1 -171.0(7) . . . . ?
C32 C37 C38 O1 8.6(10) . . . . ?
C36 C37 C38 O2 7.6(8) . . . . ?
C32 C37 C38 O2 -172.7(5) . . . . ?
O2 C39A C40A C41A -166.8(16) . . . . ?
C39A C40A C41A C42A -155.7(17) . . . . ?
O2 C39B C40B C41B 54.9(14) . . . . ?
C39B C40B C41B C42B 162.1(13) . . . . ?
C11 C10 N1 C13 0.3(4) . . . . ?
C9 C10 N1 C13 176.1(4) . . . . ?
C11 C10 N1 C32 171.9(4) . . . . ?
C9 C10 N1 C32 -12.3(8) . . . . ?
C12 C13 N1 C10 -0.3(5) . . . . ?
C14 C13 N1 C10 177.6(4) . . . . ?
C12 C13 N1 C32 -172.2(4) . . . . ?
C14 C13 N1 C32 5.7(7) . . . . ?
C33 C32 N1 C10 -99.0(6) . . . . ?
C37 C32 N1 C10 80.0(7) . . . . ?
C33 C32 N1 C13 71.4(6) . . . . ?
C37 C32 N1 C13 -109.6(5) . . . . ?
O1 C38 O2 C39A -9.2(19) . . . . ?
C37 C38 O2 C39A 172.0(16) . . . . ?
O1 C38 O2 C39B -2.2(11) . . . . ?
C37 C38 O2 C39B 179.1(8) . . . . ?
C40A C39A O2 C38 176.2(12) . . . . ?
C40B C39B O2 C38 158.3(9) . . . . ?
C10 C11 O3 C7 -2.9(6) . . . . ?
C12 C11 O3 C7 174.4(4) . . . . ?
O4 C7 O3 C11 -177.5(4) . . . . ?
C8 C7 O3 C11 3.3(6) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.053



