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

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

data_ylp-acid
_database_code_depnum_ccdc_archive 'CCDC 2034147'
loop_
_audit_author_name
_audit_author_address
'Lipeng Yan'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2016-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, 4(H2 O), C39 H27 N2'
_chemical_formula_sum            'C39 H35 Cl N2 O4'
_chemical_formula_weight         631.14
_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'
Cl Cl 0.3639 0.7018 '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                   7.0556(3)
_cell_length_b                   11.2701(4)
_cell_length_c                   21.8311(8)
_cell_angle_alpha                76.950(3)
_cell_angle_beta                 80.721(3)
_cell_angle_gamma                83.880(3)
_cell_volume                     1664.53(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    293.1(6)
_cell_measurement_theta_max      72.4630
_cell_measurement_theta_min      4.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.696
_diffrn_reflns_theta_min         4.136
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -135.0000  -37.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00  150.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   70.00  178.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 15 omega   70.00  178.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   91.00  176.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  109.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   91.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   98.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00  116.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 27 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 32 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 33 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 34 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 35 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  176.00   1.0000    3.0800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0464888000
_diffrn_orient_matrix_UB_12      0.0299334000
_diffrn_orient_matrix_UB_13      -0.0729985000
_diffrn_orient_matrix_UB_21      0.2076819000
_diffrn_orient_matrix_UB_22      0.0231697000
_diffrn_orient_matrix_UB_23      0.0050072000
_diffrn_orient_matrix_UB_31      0.0626048000
_diffrn_orient_matrix_UB_32      -0.1355063000
_diffrn_orient_matrix_UB_33      0.0008818000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5472
_reflns_number_total             6486
_reflns_odcompleteness_completeness 99.95
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.021
_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)+(0.1150P)²+0.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O002(H00A,H00B), O005(H00C,H00D), O006(H00E,H00F), O007(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl00 Cl 0.93383(9) 0.24895(6) 0.54436(3) 0.0747(2) Uani 1 1 d . . . . .
O002 O 0.1612(2) 0.57574(16) 0.36118(7) 0.0652(4) Uani 1 1 d . . . . .
H00A H 0.1325 0.6303 0.3831 0.098 Uiso 1 1 d G . . . .
H00B H 0.2158 0.5131 0.3830 0.098 Uiso 1 1 d G . . . .
N003 N 0.8116(2) 0.44161(13) 0.32818(6) 0.0395(3) Uani 1 1 d . . . . .
N004 N 0.3317(2) 0.67265(13) 0.23926(7) 0.0423(3) Uani 1 1 d . . . . .
H004 H 0.3014 0.6699 0.2793 0.051 Uiso 1 1 calc R . . . .
O005 O 0.2902(3) 0.36978(16) 0.44968(9) 0.0756(5) Uani 1 1 d . . . . .
H00C H 0.1936 0.3340 0.4716 0.113 Uiso 1 1 d G . . . .
H00D H 0.3888 0.3194 0.4497 0.113 Uiso 1 1 d G . . . .
O006 O 0.6106(3) 0.17309(18) 0.48192(11) 0.0822(5) Uani 1 1 d . . . . .
H00E H 0.6805 0.1854 0.5078 0.123 Uiso 1 1 d G . . . .
H00F H 0.6558 0.1095 0.4682 0.123 Uiso 1 1 d G . . . .
O007 O 0.2892(3) 0.05184(18) 0.55619(10) 0.0812(5) Uani 1 1 d . . . . .
H00G H 0.3813 0.0927 0.5347 0.122 Uiso 1 1 d G . . . .
H00H H 0.1829 0.0937 0.5515 0.122 Uiso 1 1 d G . . . .
C008 C 0.4948(2) 0.61752(15) 0.21167(8) 0.0392(4) Uani 1 1 d . . . . .
C009 C 0.6799(2) 0.53222(15) 0.30335(8) 0.0389(3) Uani 1 1 d . . . . .
C00A C 0.6494(2) 0.54538(15) 0.23841(8) 0.0388(3) Uani 1 1 d . . . . .
C00B C 0.2665(2) 0.77644(16) 0.07016(8) 0.0430(4) Uani 1 1 d . . . . .
C00C C 0.9358(2) 0.37357(15) 0.28858(8) 0.0405(4) Uani 1 1 d . . . . .
C00D C 0.9271(2) 0.39909(15) 0.22505(8) 0.0410(4) Uani 1 1 d . . . . .
C00E C 0.0369(3) 0.79868(16) 0.21099(8) 0.0437(4) Uani 1 1 d . . . . .
C00F C 0.4900(3) 0.64439(16) 0.14544(8) 0.0416(4) Uani 1 1 d . . . . .
C00G C 0.2226(2) 0.73371(15) 0.19278(8) 0.0421(4) Uani 1 1 d . . . . .
C00H C 1.0809(3) 0.28091(17) 0.31715(8) 0.0444(4) Uani 1 1 d . . . . .
C00I C 0.5895(3) 0.61128(17) 0.34191(8) 0.0447(4) Uani 1 1 d . . . . .
H00I H 0.5102 0.6777 0.3248 0.054 Uiso 1 1 calc R . . . .
C00J C 1.0645(3) 0.32878(16) 0.18433(8) 0.0436(4) Uani 1 1 d . . . . .
C00K C 0.7848(2) 0.48694(16) 0.19747(8) 0.0412(4) Uani 1 1 d . . . . .
C00L C 0.3186(3) 0.72036(16) 0.13407(8) 0.0427(4) Uani 1 1 d . . . . .
C00M C 0.6366(3) 0.59362(18) 0.10536(8) 0.0464(4) Uani 1 1 d . . . . .
H00M H 0.6388 0.6145 0.0615 0.056 Uiso 1 1 calc R . . . .
C00N C 0.8306(3) 0.42150(18) 0.39143(8) 0.0461(4) Uani 1 1 d . . . . .
H00N H 0.9131 0.3569 0.4084 0.055 Uiso 1 1 calc R . . . .
C00O C 0.2856(3) 0.89915(18) 0.04497(9) 0.0514(4) Uani 1 1 d . . . . .
H00O H 0.3310 0.9466 0.0684 0.062 Uiso 1 1 calc R . . . .
C00P C -0.1109(3) 0.81466(17) 0.17381(9) 0.0488(4) Uani 1 1 d . . . . .
H00P H -0.0928 0.7836 0.1371 0.059 Uiso 1 1 calc R . . . .
C00Q C 1.0410(3) 0.20761(19) 0.18640(10) 0.0547(5) Uani 1 1 d . . . . .
H00Q H 0.9361 0.1702 0.2120 0.066 Uiso 1 1 calc R . . . .
C00R C 0.7762(3) 0.51315(18) 0.13127(8) 0.0471(4) Uani 1 1 d . . . . .
H00R H 0.8674 0.4748 0.1049 0.057 Uiso 1 1 calc R . . . .
C00S C 0.6154(3) 0.59299(19) 0.40437(9) 0.0508(4) Uani 1 1 d . . . . .
H00S H 0.5553 0.6468 0.4294 0.061 Uiso 1 1 calc R . . . .
C00T C 0.7320(3) 0.49345(19) 0.42965(9) 0.0505(4) Uani 1 1 d . . . . .
H00T H 0.7428 0.4759 0.4727 0.061 Uiso 1 1 calc R . . . .
C00U C -0.2842(3) 0.87644(19) 0.19115(11) 0.0561(5) Uani 1 1 d . . . . .
H00U H -0.3815 0.8866 0.1659 0.067 Uiso 1 1 calc R . . . .
C00V C 0.0037(3) 0.84514(19) 0.26585(10) 0.0555(5) Uani 1 1 d . . . . .
H00V H 0.1001 0.8352 0.2914 0.067 Uiso 1 1 calc R . . . .
C00W C 1.2194(3) 0.3833(2) 0.14550(10) 0.0582(5) Uani 1 1 d . . . . .
H00W H 1.2361 0.4649 0.1437 0.070 Uiso 1 1 calc R . . . .
C00X C 1.0293(3) 0.1683(2) 0.35282(11) 0.0597(5) Uani 1 1 d . . . . .
H00X H 0.9003 0.1514 0.3621 0.072 Uiso 1 1 calc R . . . .
C00Y C 0.2383(3) 0.9525(2) -0.01472(10) 0.0610(5) Uani 1 1 d . . . . .
H00Y H 0.2513 1.0354 -0.0308 0.073 Uiso 1 1 calc R . . . .
C00Z C 1.2733(3) 0.3049(2) 0.30385(11) 0.0571(5) Uani 1 1 d . . . . .
H00Z H 1.3093 0.3806 0.2801 0.068 Uiso 1 1 calc R . . . .
C010 C 0.1727(3) 0.8842(2) -0.05007(10) 0.0622(5) Uani 1 1 d . . . . .
H010 H 0.1407 0.9203 -0.0901 0.075 Uiso 1 1 calc R . . . .
C011 C -0.1705(4) 0.9059(2) 0.28292(11) 0.0654(6) Uani 1 1 d . . . . .
H011 H -0.1911 0.9355 0.3201 0.079 Uiso 1 1 calc R . . . .
C012 C 0.2033(4) 0.7081(2) 0.03322(10) 0.0642(6) Uani 1 1 d . . . . .
H012 H 0.1935 0.6247 0.0484 0.077 Uiso 1 1 calc R . . . .
C013 C -0.3145(3) 0.9229(2) 0.24499(12) 0.0629(5) Uani 1 1 d . . . . .
H013 H -0.4307 0.9656 0.2559 0.076 Uiso 1 1 calc R . . . .
C014 C 1.1730(4) 0.1421(2) 0.15042(13) 0.0702(6) Uani 1 1 d . . . . .
H014 H 1.1577 0.0603 0.1524 0.084 Uiso 1 1 calc R . . . .
C015 C 1.1704(4) 0.0804(2) 0.37480(13) 0.0778(7) Uani 1 1 d . . . . .
H015 H 1.1356 0.0048 0.3989 0.093 Uiso 1 1 calc R . . . .
C016 C 0.1543(4) 0.7630(2) -0.02628(11) 0.0710(6) Uani 1 1 d . . . . .
H016 H 0.1085 0.7164 -0.0501 0.085 Uiso 1 1 calc R . . . .
C017 C 1.3603(4) 0.1048(3) 0.36107(13) 0.0808(8) Uani 1 1 d . . . . .
H017 H 1.4545 0.0457 0.3756 0.097 Uiso 1 1 calc R . . . .
C018 C 1.3500(4) 0.3174(3) 0.10923(14) 0.0773(7) Uani 1 1 d . . . . .
H018 H 1.4541 0.3547 0.0830 0.093 Uiso 1 1 calc R . . . .
C019 C 1.4111(3) 0.2168(3) 0.32573(13) 0.0738(7) Uani 1 1 d . . . . .
H019 H 1.5402 0.2332 0.3165 0.089 Uiso 1 1 calc R . . . .
C01A C 1.3261(4) 0.1968(3) 0.11186(14) 0.0802(8) Uani 1 1 d . . . . .
H01A H 1.4140 0.1525 0.0875 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O002 H00A 0.8500 . ?
O002 H00B 0.8499 . ?
N003 C009 1.382(2) . ?
N003 C00C 1.420(2) . ?
N003 C00N 1.374(2) . ?
N004 H004 0.8600 . ?
N004 C008 1.366(2) . ?
N004 C00G 1.385(2) . ?
O005 H00C 0.8500 . ?
O005 H00D 0.8501 . ?
O006 H00E 0.8501 . ?
O006 H00F 0.8496 . ?
O007 H00G 0.8497 . ?
O007 H00H 0.8500 . ?
C008 C00A 1.412(2) . ?
C008 C00F 1.414(2) . ?
C009 C00A 1.440(2) . ?
C009 C00I 1.398(2) . ?
C00A C00K 1.415(2) . ?
C00B C00L 1.483(2) . ?
C00B C00O 1.380(3) . ?
C00B C012 1.382(3) . ?
C00C C00D 1.362(2) . ?
C00C C00H 1.487(2) . ?
C00D C00J 1.495(2) . ?
C00D C00K 1.437(2) . ?
C00E C00G 1.473(2) . ?
C00E C00P 1.395(3) . ?
C00E C00V 1.389(3) . ?
C00F C00L 1.427(2) . ?
C00F C00M 1.404(2) . ?
C00G C00L 1.382(2) . ?
C00H C00X 1.382(3) . ?
C00H C00Z 1.384(3) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.371(2) . ?
C00J C00Q 1.383(3) . ?
C00J C00W 1.378(3) . ?
C00K C00R 1.418(2) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.367(3) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.355(3) . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.384(3) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.383(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.382(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.382(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C013 1.369(3) . ?
C00V H00V 0.9300 . ?
C00V C011 1.381(3) . ?
C00W H00W 0.9300 . ?
C00W C018 1.383(3) . ?
C00X H00X 0.9300 . ?
C00X C015 1.390(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.365(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.375(3) . ?
C010 H010 0.9300 . ?
C010 C016 1.359(4) . ?
C011 H011 0.9300 . ?
C011 C013 1.383(3) . ?
C012 H012 0.9300 . ?
C012 C016 1.388(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01A 1.368(4) . ?
C015 H015 0.9300 . ?
C015 C017 1.368(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C019 1.373(4) . ?
C018 H018 0.9300 . ?
C018 C01A 1.374(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?

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
H00A O002 H00B 109.5 . . ?
C009 N003 C00C 120.98(14) . . ?
C00N N003 C009 119.66(14) . . ?
C00N N003 C00C 119.25(14) . . ?
C008 N004 H004 125.3 . . ?
C008 N004 C00G 109.49(14) . . ?
C00G N004 H004 125.3 . . ?
H00C O005 H00D 109.5 . . ?
H00E O006 H00F 109.5 . . ?
H00G O007 H00H 109.5 . . ?
N004 C008 C00A 131.10(15) . . ?
N004 C008 C00F 107.46(14) . . ?
C00A C008 C00F 121.44(15) . . ?
N003 C009 C00A 119.09(15) . . ?
N003 C009 C00I 117.86(15) . . ?
C00I C009 C00A 122.96(15) . . ?
C008 C00A C009 123.98(15) . . ?
C008 C00A C00K 116.98(15) . . ?
C00K C00A C009 118.99(15) . . ?
C00O C00B C00L 120.36(16) . . ?
C00O C00B C012 117.88(17) . . ?
C012 C00B C00L 121.73(17) . . ?
N003 C00C C00H 118.86(15) . . ?
C00D C00C N003 119.53(15) . . ?
C00D C00C C00H 121.50(16) . . ?
C00C C00D C00J 118.21(15) . . ?
C00C C00D C00K 121.63(16) . . ?
C00K C00D C00J 120.10(15) . . ?
C00P C00E C00G 120.91(17) . . ?
C00V C00E C00G 120.94(16) . . ?
C00V C00E C00P 118.15(17) . . ?
C008 C00F C00L 107.41(15) . . ?
C00M C00F C008 119.67(15) . . ?
C00M C00F C00L 132.88(16) . . ?
N004 C00G C00E 119.72(15) . . ?
C00L C00G N004 108.94(15) . . ?
C00L C00G C00E 131.34(15) . . ?
C00X C00H C00C 121.36(17) . . ?
C00X C00H C00Z 119.42(18) . . ?
C00Z C00H C00C 119.06(17) . . ?
C009 C00I H00I 119.3 . . ?
C00S C00I C009 121.43(17) . . ?
C00S C00I H00I 119.3 . . ?
C00Q C00J C00D 120.54(17) . . ?
C00W C00J C00D 120.19(17) . . ?
C00W C00J C00Q 119.24(18) . . ?
C00A C00K C00D 118.18(15) . . ?
C00A C00K C00R 120.39(16) . . ?
C00R C00K C00D 121.41(16) . . ?
C00F C00L C00B 124.50(16) . . ?
C00G C00L C00B 128.79(16) . . ?
C00G C00L C00F 106.65(14) . . ?
C00F C00M H00M 120.3 . . ?
C00R C00M C00F 119.46(16) . . ?
C00R C00M H00M 120.3 . . ?
N003 C00N H00N 119.2 . . ?
C00T C00N N003 121.66(16) . . ?
C00T C00N H00N 119.2 . . ?
C00B C00O H00O 119.5 . . ?
C00B C00O C00Y 120.94(19) . . ?
C00Y C00O H00O 119.5 . . ?
C00E C00P H00P 119.8 . . ?
C00U C00P C00E 120.42(19) . . ?
C00U C00P H00P 119.8 . . ?
C00J C00Q H00Q 120.0 . . ?
C014 C00Q C00J 120.1(2) . . ?
C014 C00Q H00Q 120.0 . . ?
C00K C00R H00R 119.3 . . ?
C00M C00R C00K 121.38(16) . . ?
C00M C00R H00R 119.3 . . ?
C00I C00S H00S 120.5 . . ?
C00I C00S C00T 119.03(17) . . ?
C00T C00S H00S 120.5 . . ?
C00N C00T C00S 119.73(17) . . ?
C00N C00T H00T 120.1 . . ?
C00S C00T H00T 120.1 . . ?
C00P C00U H00U 119.6 . . ?
C013 C00U C00P 120.89(19) . . ?
C013 C00U H00U 119.6 . . ?
C00E C00V H00V 119.6 . . ?
C011 C00V C00E 120.9(2) . . ?
C011 C00V H00V 119.6 . . ?
C00J C00W H00W 119.9 . . ?
C00J C00W C018 120.3(2) . . ?
C018 C00W H00W 119.9 . . ?
C00H C00X H00X 120.1 . . ?
C00H C00X C015 119.9(2) . . ?
C015 C00X H00X 120.1 . . ?
C00O C00Y H00Y 119.8 . . ?
C010 C00Y C00O 120.4(2) . . ?
C010 C00Y H00Y 119.8 . . ?
C00H C00Z H00Z 120.0 . . ?
C019 C00Z C00H 120.0(2) . . ?
C019 C00Z H00Z 120.0 . . ?
C00Y C010 H010 120.2 . . ?
C016 C010 C00Y 119.52(19) . . ?
C016 C010 H010 120.2 . . ?
C00V C011 H011 119.8 . . ?
C00V C011 C013 120.3(2) . . ?
C013 C011 H011 119.8 . . ?
C00B C012 H012 119.7 . . ?
C00B C012 C016 120.6(2) . . ?
C016 C012 H012 119.7 . . ?
C00U C013 C011 119.3(2) . . ?
C00U C013 H013 120.3 . . ?
C011 C013 H013 120.3 . . ?
C00Q C014 H014 119.8 . . ?
C01A C014 C00Q 120.4(2) . . ?
C01A C014 H014 119.8 . . ?
C00X C015 H015 119.9 . . ?
C017 C015 C00X 120.3(2) . . ?
C017 C015 H015 119.9 . . ?
C010 C016 C012 120.6(2) . . ?
C010 C016 H016 119.7 . . ?
C012 C016 H016 119.7 . . ?
C015 C017 H017 120.1 . . ?
C015 C017 C019 119.8(2) . . ?
C019 C017 H017 120.1 . . ?
C00W C018 H018 120.0 . . ?
C01A C018 C00W 120.1(2) . . ?
C01A C018 H018 120.0 . . ?
C00Z C019 H019 119.6 . . ?
C017 C019 C00Z 120.7(2) . . ?
C017 C019 H019 119.6 . . ?
C014 C01A C018 119.9(2) . . ?
C014 C01A H01A 120.1 . . ?
C018 C01A H01A 120.1 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_date_sample_data_collection 2016-11-18
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ylp-base4_sq
_database_code_depnum_ccdc_archive 'CCDC 2034148'
loop_
_audit_author_name
_audit_author_address
'Lipeng Yan'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2016-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H26 N2'
_chemical_formula_sum            'C39 H26 N2'
_chemical_formula_weight         522.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.61201(13)
_cell_length_b                   15.7662(2)
_cell_length_c                   16.56274(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.2696(10)
_cell_angle_gamma                90
_cell_volume                     3014.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    294.7(6)
_cell_measurement_theta_max      72.1730
_cell_measurement_theta_min      4.4350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.748
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9797
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   63.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   55.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   53.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   84.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -115.0000  -71.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  116.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  178.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  176.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  135.00   1.0000   20.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00  104.00   1.0000    5.0800
omega____ theta____ kappa____ phi______ frames
    -       36.4171   77.0000  -90.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0068536000
_diffrn_orient_matrix_UB_12      0.0440883000
_diffrn_orient_matrix_UB_13      -0.0824000000
_diffrn_orient_matrix_UB_21      -0.0029448000
_diffrn_orient_matrix_UB_22      0.0873004000
_diffrn_orient_matrix_UB_23      0.0416127000
_diffrn_orient_matrix_UB_31      0.1331212000
_diffrn_orient_matrix_UB_32      -0.0002171000
_diffrn_orient_matrix_UB_33      0.0153711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4537
_reflns_number_total             5383
_reflns_odcompleteness_completeness 99.91
_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.
 
 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.038
_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)+(0.1071P)²+0.1683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015)
;
_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
N001 N 0.29521(10) 0.48278(8) 0.39562(7) 0.0469(3) Uani 1 1 d . . . . .
N002 N 0.31843(11) 0.47082(8) 0.66589(7) 0.0491(3) Uani 1 1 d . . . . .
C003 C 0.35779(11) 0.53399(9) 0.53192(9) 0.0433(3) Uani 1 1 d . . . . .
C004 C 0.47503(12) 0.66259(9) 0.63025(9) 0.0470(3) Uani 1 1 d . . . . .
H004 H 0.5175 0.7027 0.6621 0.056 Uiso 1 1 calc R . . . .
C005 C 0.42098(12) 0.59569(9) 0.66709(9) 0.0452(3) Uani 1 1 d . . . . .
C006 C 0.36534(12) 0.52932(9) 0.61839(9) 0.0450(3) Uani 1 1 d . . . . .
C007 C 0.37889(12) 0.62134(9) 0.41156(9) 0.0454(3) Uani 1 1 d . . . . .
C008 C 0.46516(12) 0.66871(9) 0.54750(9) 0.0463(3) Uani 1 1 d . . . . .
H008 H 0.4997 0.7142 0.5237 0.056 Uiso 1 1 calc R . . . .
C009 C 0.40383(11) 0.60780(9) 0.49726(9) 0.0441(3) Uani 1 1 d . . . . .
C00A C 0.30663(11) 0.46980(9) 0.47855(9) 0.0450(3) Uani 1 1 d . . . . .
C00B C 0.40566(13) 0.70624(9) 0.37784(8) 0.0480(3) Uani 1 1 d . . . . .
C00C C 0.32313(13) 0.56191(9) 0.36224(9) 0.0471(3) Uani 1 1 d . . . . .
C00D C 0.34184(13) 0.50060(10) 0.74385(9) 0.0495(3) Uani 1 1 d . . . . .
C00E C 0.40517(13) 0.57585(10) 0.74883(9) 0.0485(3) Uani 1 1 d . . . . .
C00F C 0.44744(13) 0.62476(10) 0.82204(9) 0.0508(4) Uani 1 1 d . . . . .
C00G C 0.26796(13) 0.39115(10) 0.50638(10) 0.0512(3) Uani 1 1 d . . . . .
H00G H 0.2712 0.3815 0.5620 0.061 Uiso 1 1 calc R . . . .
C00H C 0.27843(14) 0.57845(10) 0.27605(9) 0.0517(4) Uani 1 1 d . . . . .
C00I C 0.29036(13) 0.45472(11) 0.80923(9) 0.0527(4) Uani 1 1 d . . . . .
C00J C 0.25689(14) 0.41813(10) 0.34385(10) 0.0548(4) Uani 1 1 d . . . . .
H00J H 0.2543 0.4270 0.2882 0.066 Uiso 1 1 calc R . . . .
C00K C 0.22611(14) 0.32913(10) 0.45389(11) 0.0569(4) Uani 1 1 d . . . . .
H00K H 0.1998 0.2782 0.4736 0.068 Uiso 1 1 calc R . . . .
C00L C 0.49851(14) 0.58492(12) 0.89208(10) 0.0597(4) Uani 1 1 d . . . . .
H00L H 0.5075 0.5263 0.8921 0.072 Uiso 1 1 calc R . . . .
C00M C 0.22291(14) 0.34236(11) 0.37072(11) 0.0585(4) Uani 1 1 d . . . . .
H00M H 0.1978 0.2997 0.3342 0.070 Uiso 1 1 calc R . . . .
C00N C 0.32730(16) 0.77174(11) 0.37822(10) 0.0590(4) Uani 1 1 d . . . . .
H00N H 0.2543 0.7618 0.3944 0.071 Uiso 1 1 calc R . . . .
C00O C 0.24097(15) 0.49802(12) 0.87005(10) 0.0610(4) Uani 1 1 d . . . . .
H00O H 0.2439 0.5570 0.8717 0.073 Uiso 1 1 calc R . . . .
C00P C 0.43732(16) 0.71267(12) 0.82459(10) 0.0613(4) Uani 1 1 d . . . . .
H00P H 0.4041 0.7414 0.7789 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.51241(15) 0.72189(12) 0.35089(12) 0.0660(5) Uani 1 1 d . . . . .
H00Q H 0.5658 0.6781 0.3493 0.079 Uiso 1 1 calc R . . . .
C00R C 0.35097(18) 0.58487(12) 0.21562(11) 0.0676(5) Uani 1 1 d . . . . .
H00R H 0.4303 0.5768 0.2278 0.081 Uiso 1 1 calc R . . . .
C00S C 0.16101(16) 0.59141(12) 0.25639(12) 0.0672(5) Uani 1 1 d . . . . .
H00S H 0.1112 0.5877 0.2966 0.081 Uiso 1 1 calc R . . . .
C00T C 0.28518(16) 0.36711(12) 0.80920(11) 0.0620(4) Uani 1 1 d . . . . .
H00T H 0.3179 0.3368 0.7693 0.074 Uiso 1 1 calc R . . . .
C00U C 0.18296(16) 0.36750(14) 0.92665(10) 0.0709(5) Uani 1 1 d . . . . .
H00U H 0.1467 0.3384 0.9656 0.085 Uiso 1 1 calc R . . . .
C00V C 0.23190(16) 0.32379(13) 0.86775(11) 0.0695(5) Uani 1 1 d . . . . .
H00V H 0.2294 0.2648 0.8670 0.083 Uiso 1 1 calc R . . . .
C00W C 0.18760(17) 0.45437(15) 0.92802(11) 0.0721(5) Uani 1 1 d . . . . .
H00W H 0.1546 0.4841 0.9682 0.086 Uiso 1 1 calc R . . . .
C00X C 0.3571(2) 0.85281(12) 0.35439(11) 0.0740(5) Uani 1 1 d . . . . .
H00X H 0.3046 0.8971 0.3560 0.089 Uiso 1 1 calc R . . . .
C00Y C 0.53625(16) 0.63003(14) 0.96148(11) 0.0698(5) Uani 1 1 d . . . . .
H00Y H 0.5692 0.6017 1.0076 0.084 Uiso 1 1 calc R . . . .
C00Z C 0.52503(17) 0.71663(15) 0.96224(12) 0.0757(5) Uani 1 1 d . . . . .
H00Z H 0.5506 0.7472 1.0088 0.091 Uiso 1 1 calc R . . . .
C010 C 0.47585(19) 0.75821(13) 0.89394(12) 0.0735(5) Uani 1 1 d . . . . .
H010 H 0.4684 0.8169 0.8943 0.088 Uiso 1 1 calc R . . . .
C011 C 0.3052(2) 0.60349(15) 0.13641(12) 0.0855(6) Uani 1 1 d . . . . .
H011 H 0.3542 0.6076 0.0958 0.103 Uiso 1 1 calc R . . . .
C012 C 0.4630(2) 0.86750(13) 0.32877(14) 0.0838(6) Uani 1 1 d . . . . .
H012 H 0.4827 0.9218 0.3130 0.101 Uiso 1 1 calc R . . . .
C013 C 0.1890(3) 0.61585(13) 0.11791(13) 0.0865(7) Uani 1 1 d . . . . .
H013 H 0.1591 0.6283 0.0649 0.104 Uiso 1 1 calc R . . . .
C014 C 0.1170(2) 0.60989(14) 0.17728(15) 0.0827(6) Uani 1 1 d . . . . .
H014 H 0.0378 0.6183 0.1646 0.099 Uiso 1 1 calc R . . . .
C015 C 0.5398(2) 0.80249(14) 0.32629(15) 0.0835(6) Uani 1 1 d . . . . .
H015 H 0.6114 0.8124 0.3079 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00A 1.3807(19) . ?
N001 C00C 1.4164(19) . ?
N001 C00J 1.374(2) . ?
N002 C006 1.3638(19) . ?
N002 C00D 1.3730(19) . ?
C003 C006 1.427(2) . ?
C003 C009 1.427(2) . ?
C003 C00A 1.430(2) . ?
C004 H004 0.9300 . ?
C004 C005 1.401(2) . ?
C004 C008 1.366(2) . ?
C005 C006 1.431(2) . ?
C005 C00E 1.421(2) . ?
C007 C009 1.433(2) . ?
C007 C00B 1.496(2) . ?
C007 C00C 1.360(2) . ?
C008 H008 0.9300 . ?
C008 C009 1.411(2) . ?
C00A C00G 1.413(2) . ?
C00B C00N 1.377(2) . ?
C00B C00Q 1.385(2) . ?
C00C C00H 1.488(2) . ?
C00D C00E 1.393(2) . ?
C00D C00I 1.481(2) . ?
C00E C00F 1.475(2) . ?
C00F C00L 1.393(2) . ?
C00F C00P 1.392(2) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.362(2) . ?
C00H C00R 1.381(2) . ?
C00H C00S 1.382(2) . ?
C00I C00O 1.391(2) . ?
C00I C00T 1.383(3) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.349(2) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.390(2) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.382(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00X 1.393(3) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.382(3) . ?
C00P H00P 0.9300 . ?
C00P C010 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C015 1.382(3) . ?
C00R H00R 0.9300 . ?
C00R C011 1.392(3) . ?
C00S H00S 0.9300 . ?
C00S C014 1.384(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.386(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.368(3) . ?
C00U C00W 1.371(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C012 1.363(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.372(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.376(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C013 1.365(4) . ?
C012 H012 0.9300 . ?
C012 C015 1.363(3) . ?
C013 H013 0.9300 . ?
C013 C014 1.362(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?

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
C00A N001 C00C 121.17(12) . . ?
C00J N001 C00A 120.01(13) . . ?
C00J N001 C00C 118.82(13) . . ?
C006 N002 C00D 105.11(12) . . ?
C006 C003 C00A 124.04(13) . . ?
C009 C003 C006 117.46(13) . . ?
C009 C003 C00A 118.50(13) . . ?
C005 C004 H004 120.1 . . ?
C008 C004 H004 120.1 . . ?
C008 C004 C005 119.84(14) . . ?
C004 C005 C006 120.07(13) . . ?
C004 C005 C00E 133.75(14) . . ?
C00E C005 C006 106.18(13) . . ?
N002 C006 C003 128.99(13) . . ?
N002 C006 C005 110.70(13) . . ?
C003 C006 C005 120.14(13) . . ?
C009 C007 C00B 118.36(13) . . ?
C00C C007 C009 121.59(14) . . ?
C00C C007 C00B 119.80(13) . . ?
C004 C008 H008 119.2 . . ?
C004 C008 C009 121.66(13) . . ?
C009 C008 H008 119.2 . . ?
C003 C009 C007 118.40(13) . . ?
C008 C009 C003 120.32(13) . . ?
C008 C009 C007 121.12(13) . . ?
N001 C00A C003 119.90(13) . . ?
N001 C00A C00G 117.08(13) . . ?
C00G C00A C003 123.01(14) . . ?
C00N C00B C007 120.33(14) . . ?
C00N C00B C00Q 118.89(16) . . ?
C00Q C00B C007 120.64(14) . . ?
N001 C00C C00H 117.26(13) . . ?
C007 C00C N001 119.13(13) . . ?
C007 C00C C00H 123.30(14) . . ?
N002 C00D C00E 113.31(13) . . ?
N002 C00D C00I 117.79(13) . . ?
C00E C00D C00I 128.68(14) . . ?
C005 C00E C00F 127.03(14) . . ?
C00D C00E C005 104.68(13) . . ?
C00D C00E C00F 128.29(14) . . ?
C00L C00F C00E 121.46(15) . . ?
C00P C00F C00E 121.59(14) . . ?
C00P C00F C00L 116.95(15) . . ?
C00A C00G H00G 119.1 . . ?
C00K C00G C00A 121.70(15) . . ?
C00K C00G H00G 119.1 . . ?
C00R C00H C00C 122.13(15) . . ?
C00R C00H C00S 118.87(17) . . ?
C00S C00H C00C 118.94(16) . . ?
C00O C00I C00D 121.37(15) . . ?
C00T C00I C00D 120.57(15) . . ?
C00T C00I C00O 117.98(15) . . ?
N001 C00J H00J 118.7 . . ?
C00M C00J N001 122.51(16) . . ?
C00M C00J H00J 118.7 . . ?
C00G C00K H00K 120.2 . . ?
C00G C00K C00M 119.59(15) . . ?
C00M C00K H00K 120.2 . . ?
C00F C00L H00L 119.1 . . ?
C00Y C00L C00F 121.87(18) . . ?
C00Y C00L H00L 119.1 . . ?
C00J C00M C00K 118.88(16) . . ?
C00J C00M H00M 120.6 . . ?
C00K C00M H00M 120.6 . . ?
C00B C00N H00N 119.9 . . ?
C00B C00N C00X 120.15(18) . . ?
C00X C00N H00N 119.9 . . ?
C00I C00O H00O 119.7 . . ?
C00W C00O C00I 120.68(19) . . ?
C00W C00O H00O 119.7 . . ?
C00F C00P H00P 119.3 . . ?
C010 C00P C00F 121.34(17) . . ?
C010 C00P H00P 119.3 . . ?
C00B C00Q H00Q 119.9 . . ?
C015 C00Q C00B 120.13(18) . . ?
C015 C00Q H00Q 119.9 . . ?
C00H C00R H00R 120.1 . . ?
C00H C00R C011 119.9(2) . . ?
C011 C00R H00R 120.1 . . ?
C00H C00S H00S 119.8 . . ?
C00H C00S C014 120.5(2) . . ?
C014 C00S H00S 119.8 . . ?
C00I C00T H00T 119.5 . . ?
C00I C00T C00V 120.99(18) . . ?
C00V C00T H00T 119.5 . . ?
C00V C00U H00U 120.1 . . ?
C00V C00U C00W 119.77(17) . . ?
C00W C00U H00U 120.1 . . ?
C00T C00V H00V 119.9 . . ?
C00U C00V C00T 120.19(19) . . ?
C00U C00V H00V 119.9 . . ?
C00O C00W H00W 119.8 . . ?
C00U C00W C00O 120.39(19) . . ?
C00U C00W H00W 119.8 . . ?
C00N C00X H00X 119.8 . . ?
C012 C00X C00N 120.31(18) . . ?
C012 C00X H00X 119.8 . . ?
C00L C00Y H00Y 120.1 . . ?
C00Z C00Y C00L 119.87(17) . . ?
C00Z C00Y H00Y 120.1 . . ?
C00Y C00Z H00Z 120.1 . . ?
C00Y C00Z C010 119.86(18) . . ?
C010 C00Z H00Z 120.1 . . ?
C00P C010 H010 120.0 . . ?
C00Z C010 C00P 120.10(19) . . ?
C00Z C010 H010 120.0 . . ?
C00R C011 H011 119.7 . . ?
C013 C011 C00R 120.5(2) . . ?
C013 C011 H011 119.7 . . ?
C00X C012 H012 120.1 . . ?
C015 C012 C00X 119.82(19) . . ?
C015 C012 H012 120.1 . . ?
C011 C013 H013 120.1 . . ?
C014 C013 C011 119.87(19) . . ?
C014 C013 H013 120.1 . . ?
C00S C014 H014 119.8 . . ?
C013 C014 C00S 120.4(2) . . ?
C013 C014 H014 119.8 . . ?
C00Q C015 H015 119.7 . . ?
C012 C015 C00Q 120.7(2) . . ?
C012 C015 H015 119.7 . . ?

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
N001 C00A C00G C00K 2.9(2) . . . . ?
N001 C00C C00H C00R -112.47(18) . . . . ?
N001 C00C C00H C00S 70.35(19) . . . . ?
N001 C00J C00M C00K 0.3(3) . . . . ?
N002 C00D C00E C005 1.10(17) . . . . ?
N002 C00D C00E C00F -178.73(14) . . . . ?
N002 C00D C00I C00O -136.84(16) . . . . ?
N002 C00D C00I C00T 40.0(2) . . . . ?
C003 C00A C00G C00K -175.87(14) . . . . ?
C004 C005 C006 N002 -179.99(13) . . . . ?
C004 C005 C006 C003 -4.3(2) . . . . ?
C004 C005 C00E C00D 178.98(15) . . . . ?
C004 C005 C00E C00F -1.2(3) . . . . ?
C004 C008 C009 C003 -5.0(2) . . . . ?
C004 C008 C009 C007 170.38(13) . . . . ?
C005 C004 C008 C009 -1.6(2) . . . . ?
C005 C00E C00F C00L -136.10(17) . . . . ?
C005 C00E C00F C00P 44.4(2) . . . . ?
C006 N002 C00D C00E -1.47(17) . . . . ?
C006 N002 C00D C00I 173.65(13) . . . . ?
C006 C003 C009 C007 -168.84(12) . . . . ?
C006 C003 C009 C008 6.63(19) . . . . ?
C006 C003 C00A N001 175.01(12) . . . . ?
C006 C003 C00A C00G -6.2(2) . . . . ?
C006 C005 C00E C00D -0.29(16) . . . . ?
C006 C005 C00E C00F 179.55(14) . . . . ?
C007 C00B C00N C00X 173.55(15) . . . . ?
C007 C00B C00Q C015 -174.51(18) . . . . ?
C007 C00C C00H C00R 74.0(2) . . . . ?
C007 C00C C00H C00S -103.19(19) . . . . ?
C008 C004 C005 C006 6.2(2) . . . . ?
C008 C004 C005 C00E -172.99(15) . . . . ?
C009 C003 C006 N002 172.74(13) . . . . ?
C009 C003 C006 C005 -2.08(19) . . . . ?
C009 C003 C00A N001 -4.60(19) . . . . ?
C009 C003 C00A C00G 174.18(13) . . . . ?
C009 C007 C00B C00N -84.67(18) . . . . ?
C009 C007 C00B C00Q 90.95(18) . . . . ?
C009 C007 C00C N001 -3.8(2) . . . . ?
C009 C007 C00C C00H 169.62(13) . . . . ?
C00A N001 C00C C007 10.4(2) . . . . ?
C00A N001 C00C C00H -163.42(13) . . . . ?
C00A N001 C00J C00M 3.9(2) . . . . ?
C00A C003 C006 N002 -6.9(2) . . . . ?
C00A C003 C006 C005 178.30(13) . . . . ?
C00A C003 C009 C007 10.80(19) . . . . ?
C00A C003 C009 C008 -173.73(12) . . . . ?
C00A C00G C00K C00M 1.2(2) . . . . ?
C00B C007 C009 C003 167.62(12) . . . . ?
C00B C007 C009 C008 -7.81(19) . . . . ?
C00B C007 C00C N001 -178.06(12) . . . . ?
C00B C007 C00C C00H -4.6(2) . . . . ?
C00B C00N C00X C012 1.5(3) . . . . ?
C00B C00Q C015 C012 0.5(4) . . . . ?
C00C N001 C00A C003 -6.08(19) . . . . ?
C00C N001 C00A C00G 175.06(12) . . . . ?
C00C N001 C00J C00M -176.53(15) . . . . ?
C00C C007 C009 C003 -6.7(2) . . . . ?
C00C C007 C009 C008 177.86(13) . . . . ?
C00C C007 C00B C00N 89.77(18) . . . . ?
C00C C007 C00B C00Q -94.61(18) . . . . ?
C00C C00H C00R C011 -177.65(18) . . . . ?
C00C C00H C00S C014 177.74(16) . . . . ?
C00D N002 C006 C003 -173.98(14) . . . . ?
C00D N002 C006 C005 1.23(16) . . . . ?
C00D C00E C00F C00L 43.7(2) . . . . ?
C00D C00E C00F C00P -135.78(18) . . . . ?
C00D C00I C00O C00W 176.39(16) . . . . ?
C00D C00I C00T C00V -176.66(15) . . . . ?
C00E C005 C006 N002 -0.60(16) . . . . ?
C00E C005 C006 C003 175.10(12) . . . . ?
C00E C00D C00I C00O 37.4(2) . . . . ?
C00E C00D C00I C00T -145.72(17) . . . . ?
C00E C00F C00L C00Y -178.68(16) . . . . ?
C00E C00F C00P C010 179.15(16) . . . . ?
C00F C00L C00Y C00Z -0.8(3) . . . . ?
C00F C00P C010 C00Z -0.2(3) . . . . ?
C00G C00K C00M C00J -2.8(2) . . . . ?
C00H C00R C011 C013 0.3(3) . . . . ?
C00H C00S C014 C013 -0.3(3) . . . . ?
C00I C00D C00E C005 -173.36(14) . . . . ?
C00I C00D C00E C00F 6.8(3) . . . . ?
C00I C00O C00W C00U 0.3(3) . . . . ?
C00I C00T C00V C00U 0.2(3) . . . . ?
C00J N001 C00A C003 173.48(13) . . . . ?
C00J N001 C00A C00G -5.37(19) . . . . ?
C00J N001 C00C C007 -169.17(13) . . . . ?
C00J N001 C00C C00H 17.01(19) . . . . ?
C00L C00F C00P C010 -0.3(3) . . . . ?
C00L C00Y C00Z C010 0.2(3) . . . . ?
C00N C00B C00Q C015 1.2(3) . . . . ?
C00N C00X C012 C015 0.2(3) . . . . ?
C00O C00I C00T C00V 0.3(2) . . . . ?
C00P C00F C00L C00Y 0.8(2) . . . . ?
C00Q C00B C00N C00X -2.1(2) . . . . ?
C00R C00H C00S C014 0.5(3) . . . . ?
C00R C011 C013 C014 -0.1(3) . . . . ?
C00S C00H C00R C011 -0.5(3) . . . . ?
C00T C00I C00O C00W -0.6(2) . . . . ?
C00V C00U C00W C00O 0.3(3) . . . . ?
C00W C00U C00V C00T -0.5(3) . . . . ?
C00X C012 C015 C00Q -1.2(4) . . . . ?
C00Y C00Z C010 C00P 0.2(3) . . . . ?
C011 C013 C014 C00S 0.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
