# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2377926'
loop_
_audit_author_name
_audit_author_address
'zhuang cheng'
;Jilin University
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H23 N5'
_chemical_formula_sum            'C37 H23 N5'
_chemical_formula_weight         537.60
_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 0.0033 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'

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

_cell_length_a                   20.6181(12)
_cell_length_b                   7.3799(4)
_cell_length_c                   18.0207(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.096(2)
_cell_angle_gamma                90
_cell_volume                     2634.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.946
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5668
_reflns_number_total             6059
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.305
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.3090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015)
2.b Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C016(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.17702(4) 0.07808(12) 0.28607(5) 0.01419(17) Uani 1 1 d . . . . .
N002 N 0.38565(4) 1.25723(12) 0.69452(5) 0.01696(18) Uani 1 1 d . . . . .
N003 N 0.44079(4) 1.29995(12) 0.56482(5) 0.01624(18) Uani 1 1 d . . . . .
N004 N 0.51443(5) 1.71992(14) 0.61480(6) 0.0236(2) Uani 1 1 d . . . . .
N005 N 0.44341(5) 1.65587(14) 0.78836(6) 0.0265(2) Uani 1 1 d . . . . .
C006 C 0.11032(5) -0.01528(13) 0.15721(6) 0.01375(19) Uani 1 1 d . . . . .
C007 C 0.15867(5) 0.09936(13) 0.20492(6) 0.01340(19) Uani 1 1 d . . . . .
C008 C 0.13516(5) -0.02358(13) 0.32048(6) 0.01408(19) Uani 1 1 d . . . . .
C009 C 0.21585(5) 0.22316(14) 0.33106(6) 0.01441(19) Uani 1 1 d . . . . .
C00A C 0.44847(5) 1.42414(14) 0.62164(6) 0.0156(2) Uani 1 1 d . . . . .
C00B C 0.34611(5) 0.88958(14) 0.55981(6) 0.0157(2) Uani 1 1 d . . . . .
C00C C 0.38708(5) 0.99552(14) 0.52503(6) 0.0159(2) Uani 1 1 d . . . . .
C00D C 0.37814(5) 1.13507(14) 0.63910(6) 0.0156(2) Uani 1 1 d . . . . .
C00E C 0.18226(5) 0.36653(14) 0.35445(6) 0.0157(2) Uani 1 1 d . . . . .
H00E H 0.134340 0.367163 0.341328 0.019 Uiso 1 1 calc R . . . .
C00F C 0.08350(5) -0.13390(13) 0.27524(6) 0.01485(19) Uani 1 1 d . . . . .
C00G C 0.28926(5) 0.51058(14) 0.41512(6) 0.0157(2) Uani 1 1 d . . . . .
C00H C 0.32654(5) 0.66889(14) 0.45763(6) 0.0163(2) Uani 1 1 d . . . . .
C00I C 0.40617(5) 1.15486(14) 0.57465(6) 0.0155(2) Uani 1 1 d . . . . .
C00J C 0.31562(5) 0.72635(14) 0.52917(6) 0.0157(2) Uani 1 1 d . . . . .
C00K C 0.07996(5) -0.17322(13) 0.19100(6) 0.01423(19) Uani 1 1 d . . . . .
C00L C 0.42222(5) 1.40286(14) 0.68483(6) 0.0161(2) Uani 1 1 d . . . . .
C00M C 0.48556(5) 1.58740(15) 0.61596(6) 0.0176(2) Uani 1 1 d . . . . .
C00N C 0.27954(5) 0.63369(14) 0.57451(6) 0.0182(2) Uani 1 1 d . . . . .
H00N H 0.257766 0.522129 0.556686 0.022 Uiso 1 1 calc R . . . .
C00O C 0.14577(6) -0.01649(14) 0.40093(6) 0.0178(2) Uani 1 1 d . . . . .
H00O H 0.182583 0.051396 0.431817 0.021 Uiso 1 1 calc R . . . .
C00P C 0.32242(5) 0.36771(15) 0.39033(6) 0.0181(2) Uani 1 1 d . . . . .
H00P H 0.370248 0.368643 0.401739 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.19010(5) 0.23381(14) 0.17185(6) 0.0163(2) Uani 1 1 d . . . . .
H00Q H 0.222946 0.310601 0.204327 0.020 Uiso 1 1 calc R . . . .
C00R C 0.21858(5) 0.50843(14) 0.39685(6) 0.0167(2) Uani 1 1 d . . . . .
H00R H 0.195456 0.604666 0.413586 0.020 Uiso 1 1 calc R . . . .
C00S C 0.28582(5) 0.22356(14) 0.34893(6) 0.0173(2) Uani 1 1 d . . . . .
H00S H 0.308746 0.125754 0.332978 0.021 Uiso 1 1 calc R . . . .
C00T C 0.34063(5) 0.96450(14) 0.63007(6) 0.0161(2) Uani 1 1 d . . . . .
C00U C 0.09507(5) 0.01105(15) 0.07724(6) 0.0176(2) Uani 1 1 d . . . . .
H00U H 0.062449 -0.065267 0.044159 0.021 Uiso 1 1 calc R . . . .
C00V C 0.12583(5) 0.14451(16) 0.04450(6) 0.0196(2) Uani 1 1 d . . . . .
H00V H 0.114215 0.159468 -0.009959 0.023 Uiso 1 1 calc R . . . .
C00W C 0.40106(5) 0.93206(15) 0.45944(6) 0.0180(2) Uani 1 1 d . . . . .
H00W H 0.430651 0.996109 0.436682 0.022 Uiso 1 1 calc R . . . .
C00X C 0.30582(5) 0.87237(15) 0.67325(6) 0.0184(2) Uani 1 1 d . . . . .
H00X H 0.301979 0.919618 0.720890 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.43367(5) 1.54202(15) 0.74350(6) 0.0190(2) Uani 1 1 d . . . . .
C00Z C 0.17381(5) 0.25575(15) 0.09253(6) 0.0184(2) Uani 1 1 d . . . . .
H00Z H 0.195497 0.347086 0.070920 0.022 Uiso 1 1 calc R . . . .
C010 C 0.27588(5) 0.70450(15) 0.64425(6) 0.0197(2) Uani 1 1 d . . . . .
H010 H 0.252396 0.638146 0.673875 0.024 Uiso 1 1 calc R . . . .
C011 C 0.36999(5) 0.76800(15) 0.42668(6) 0.0183(2) Uani 1 1 d . . . . .
H011 H 0.379425 0.723797 0.381262 0.022 Uiso 1 1 calc R . . . .
C012 C 0.04076(6) -0.22112(15) 0.31194(6) 0.0203(2) Uani 1 1 d . . . . .
H012 H 0.004647 -0.292615 0.281887 0.024 Uiso 1 1 calc R . . . .
C013 C 0.10319(6) -0.10730(15) 0.43564(6) 0.0215(2) Uani 1 1 d . . . . .
H013 H 0.110873 -0.101502 0.490055 0.026 Uiso 1 1 calc R . . . .
C014 C 0.00742(5) -0.21271(16) 0.14254(6) 0.0213(2) Uani 1 1 d . . . . .
H01A H -0.020555 -0.104758 0.141213 0.032 Uiso 1 1 calc GR . . . .
H01B H -0.010994 -0.313629 0.165675 0.032 Uiso 1 1 calc GR . . . .
H01C H 0.007545 -0.244947 0.089825 0.032 Uiso 1 1 calc GR . . . .
C015 C 0.04933(6) -0.20675(16) 0.39105(7) 0.0239(2) Uani 1 1 d . . . . .
H015 H 0.018654 -0.264376 0.414252 0.029 Uiso 1 1 calc R . . . .
C016 C 0.12296(6) -0.34400(15) 0.18984(6) 0.0206(2) Uani 1 1 d . . . . .
H01D H 0.125129 -0.366655 0.136998 0.031 Uiso 1 1 calc GR . . . .
H01E H 0.102371 -0.448430 0.208130 0.031 Uiso 1 1 calc GR . . . .
H01F H 0.168675 -0.325279 0.223665 0.031 Uiso 1 1 calc GR . . . .


_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 C007 1.4139(12) . ?
N001 C008 1.4103(13) . ?
N001 C009 1.4440(12) . ?
N002 C00D 1.3222(14) . ?
N002 C00L 1.3517(14) . ?
N003 C00A 1.3504(13) . ?
N003 C00I 1.3258(13) . ?
N004 C00M 1.1481(15) . ?
N005 C00Y 1.1445(15) . ?
C006 C007 1.4047(14) . ?
C006 C00K 1.5273(14) . ?
C006 C00U 1.4009(14) . ?
C007 C00Q 1.4050(14) . ?
C008 C00F 1.4074(14) . ?
C008 C00O 1.4060(14) . ?
C009 C00E 1.3923(14) . ?
C009 C00S 1.3881(14) . ?
C00A C00L 1.3986(14) . ?
C00A C00M 1.4458(14) . ?
C00B C00C 1.4182(14) . ?
C00B C00J 1.3996(14) . ?
C00B C00T 1.4145(14) . ?
C00C C00I 1.4636(14) . ?
C00C C00W 1.3744(14) . ?
C00D C00I 1.4408(14) . ?
C00D C00T 1.4627(14) . ?
C00E C00R 1.3872(14) . ?
C00F C00K 1.5273(13) . ?
C00F C012 1.3970(14) . ?
C00G C00H 1.4887(14) . ?
C00G C00P 1.3957(15) . ?
C00G C00R 1.4021(14) . ?
C00H C00J 1.4329(14) . ?
C00H C011 1.3877(15) . ?
C00J C00N 1.4234(14) . ?
C00K C014 1.5362(14) . ?
C00K C016 1.5445(14) . ?
C00L C00Y 1.4456(14) . ?
C00N C010 1.3822(15) . ?
C00O C013 1.3841(15) . ?
C00P C00S 1.3948(14) . ?
C00Q C00Z 1.3843(14) . ?
C00T C00X 1.3757(14) . ?
C00U C00V 1.3885(15) . ?
C00V C00Z 1.3880(15) . ?
C00W C011 1.4195(14) . ?
C00X C010 1.4178(15) . ?
C012 C015 1.3910(15) . ?
C013 C015 1.3865(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 N001 C009 116.50(8) . . ?
C008 N001 C007 119.53(8) . . ?
C008 N001 C009 117.33(8) . . ?
C00D N002 C00L 113.41(9) . . ?
C00I N003 C00A 113.65(9) . . ?
C007 C006 C00K 121.02(9) . . ?
C00U C006 C007 117.71(9) . . ?
C00U C006 C00K 121.07(9) . . ?
C006 C007 N001 120.47(9) . . ?
C006 C007 C00Q 119.88(9) . . ?
C00Q C007 N001 119.63(9) . . ?
C00F C008 N001 120.68(9) . . ?
C00O C008 N001 119.63(9) . . ?
C00O C008 C00F 119.69(9) . . ?
C00E C009 N001 119.24(9) . . ?
C00S C009 N001 120.70(9) . . ?
C00S C009 C00E 120.03(9) . . ?
N003 C00A C00L 123.41(9) . . ?
N003 C00A C00M 117.72(9) . . ?
C00L C00A C00M 118.87(9) . . ?
C00J C00B C00C 123.88(10) . . ?
C00J C00B C00T 123.44(9) . . ?
C00T C00B C00C 112.66(9) . . ?
C00B C00C C00I 105.38(9) . . ?
C00W C00C C00B 119.01(9) . . ?
C00W C00C C00I 135.58(10) . . ?
N002 C00D C00I 123.40(9) . . ?
N002 C00D C00T 128.20(9) . . ?
C00I C00D C00T 108.39(9) . . ?
C00R C00E C009 120.16(9) . . ?
C008 C00F C00K 120.37(9) . . ?
C012 C00F C008 117.89(9) . . ?
C012 C00F C00K 121.36(9) . . ?
C00P C00G C00H 121.92(9) . . ?
C00P C00G C00R 119.06(9) . . ?
C00R C00G C00H 118.98(9) . . ?
C00J C00H C00G 120.51(9) . . ?
C011 C00H C00G 120.37(9) . . ?
C011 C00H C00J 119.05(9) . . ?
N003 C00I C00C 129.11(9) . . ?
N003 C00I C00D 122.73(9) . . ?
C00D C00I C00C 108.12(9) . . ?
C00B C00J C00H 116.38(9) . . ?
C00B C00J C00N 115.85(9) . . ?
C00N C00J C00H 127.72(10) . . ?
C006 C00K C00F 109.83(8) . . ?
C006 C00K C014 111.12(8) . . ?
C006 C00K C016 108.48(8) . . ?
C00F C00K C014 111.83(8) . . ?
C00F C00K C016 107.40(8) . . ?
C014 C00K C016 108.03(9) . . ?
N002 C00L C00A 123.37(9) . . ?
N002 C00L C00Y 117.02(9) . . ?
C00A C00L C00Y 119.61(9) . . ?
N004 C00M C00A 176.60(11) . . ?
C010 C00N C00J 120.62(10) . . ?
C013 C00O C008 120.74(10) . . ?
C00S C00P C00G 120.46(9) . . ?
C00Z C00Q C007 120.81(10) . . ?
C00E C00R C00G 120.34(9) . . ?
C009 C00S C00P 119.93(10) . . ?
C00B C00T C00D 105.36(9) . . ?
C00X C00T C00B 119.79(10) . . ?
C00X C00T C00D 134.84(10) . . ?
C00V C00U C006 122.46(10) . . ?
C00Z C00V C00U 119.03(10) . . ?
C00C C00W C011 118.05(10) . . ?
C00T C00X C010 117.74(10) . . ?
N005 C00Y C00L 177.77(12) . . ?
C00Q C00Z C00V 120.11(10) . . ?
C00N C010 C00X 122.52(10) . . ?
C00H C011 C00W 123.34(10) . . ?
C015 C012 C00F 122.17(10) . . ?
C00O C013 C015 120.06(10) . . ?
C013 C015 C012 119.21(10) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2377927'
loop_
_audit_author_name
_audit_author_address
'zhuang cheng'
;Jilin University
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H27 N5'
_chemical_formula_sum            'C47 H27 N5'
_chemical_formula_weight         661.73
_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 0.0033 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'

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

_cell_length_a                   8.9084(5)
_cell_length_b                   13.3065(9)
_cell_length_c                   27.8030(19)
_cell_angle_alpha                90.474(3)
_cell_angle_beta                 92.016(2)
_cell_angle_gamma                91.177(2)
_cell_volume                     3292.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      2.668
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            129886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12666
_reflns_number_total             15166
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.494
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.192
_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)+(0.0498P)²+6.8245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1864
_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:
 C00O(H00O), C00S(H00S), C00W(H00W), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C01A(H01A), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C020(H020), C023(H023), C024(H024), C025(H025),
 C026(H026), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02D(H02D),
 C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.2751(2) 1.04228(16) 0.52041(8) 0.0191(4) Uani 1 1 d . . . . .
N002 N 0.0571(2) 0.89381(16) 0.54967(7) 0.0184(4) Uani 1 1 d . . . . .
N003 N 0.0690(2) 0.48115(16) 0.20531(7) 0.0175(4) Uani 1 1 d . . . . .
N004 N 0.2119(2) 0.48132(16) 0.49383(8) 0.0196(4) Uani 1 1 d . . . . .
N005 N 0.5473(2) -0.03283(16) 0.20522(7) 0.0176(4) Uani 1 1 d . . . . .
N006 N 0.4353(3) 0.62958(16) 0.46850(8) 0.0208(5) Uani 1 1 d . . . . .
N007 N 0.2922(3) 1.18989(18) 0.62204(9) 0.0274(5) Uani 1 1 d . . . . .
N008 N 0.0120(3) 0.9768(2) 0.66558(9) 0.0298(5) Uani 1 1 d . . . . .
N009 N 0.3869(3) 0.80190(18) 0.55867(9) 0.0258(5) Uani 1 1 d . . . . .
C00A C 0.3215(3) 0.37534(18) 0.14521(9) 0.0164(5) Uani 1 1 d . . . . .
C00B C 0.1881(3) 0.85334(18) 0.43042(9) 0.0168(5) Uani 1 1 d . . . . .
N00C N 0.0794(3) 0.5980(2) 0.59391(9) 0.0323(6) Uani 1 1 d . . . . .
C00D C 0.2716(3) 0.94137(19) 0.44349(9) 0.0181(5) Uani 1 1 d . . . . .
C00E C 0.0500(3) 0.51897(18) 0.15800(9) 0.0163(5) Uani 1 1 d . . . . .
C00F C 0.2278(3) 0.96645(18) 0.49228(9) 0.0169(5) Uani 1 1 d . . . . .
C00G C 0.5663(3) 0.00215(19) 0.15810(9) 0.0164(5) Uani 1 1 d . . . . .
C00H C 0.1972(3) 0.80471(18) 0.38573(9) 0.0166(5) Uani 1 1 d . . . . .
C00I C 0.4885(3) 0.50826(18) 0.40195(9) 0.0179(5) Uani 1 1 d . . . . .
C00J C 0.0810(3) 0.45488(18) 0.11931(9) 0.0163(5) Uani 1 1 d . . . . .
C00K C 0.5278(3) -0.06181(19) 0.11913(9) 0.0165(5) Uani 1 1 d . . . . .
C00L C 0.0979(3) 0.66085(18) 0.33141(9) 0.0177(5) Uani 1 1 d . . . . .
C00M C 0.1537(3) 0.35419(18) 0.13117(8) 0.0151(5) Uani 1 1 d . . . . .
C00N C 0.0428(3) 0.37766(18) 0.21227(9) 0.0163(5) Uani 1 1 d . . . . .
C00O C 0.3291(3) -0.2684(2) 0.05954(9) 0.0205(5) Uani 1 1 d . . . . .
H00O H 0.231183 -0.247944 0.067168 0.025 Uiso 1 1 calc R . . . .
C00P C 0.4702(3) 0.34998(18) 0.35413(9) 0.0171(5) Uani 1 1 d . . . . .
C00Q C 0.4518(3) -0.23368(18) 0.08725(9) 0.0175(5) Uani 1 1 d . . . . .
C00R C 0.1036(3) 0.71698(18) 0.37807(9) 0.0169(5) Uani 1 1 d . . . . .
C00S C 0.2764(3) 0.23124(19) 0.37848(9) 0.0180(5) Uani 1 1 d . . . . .
H00S H 0.223311 0.169194 0.373425 0.022 Uiso 1 1 calc R . . . .
C00T C 0.2600(3) 1.1247(2) 0.59659(9) 0.0210(5) Uani 1 1 d . . . . .
C00U C 0.2143(3) 1.04274(19) 0.56415(9) 0.0183(5) Uani 1 1 d . . . . .
C00V C 0.0770(3) 0.54633(18) 0.24669(9) 0.0173(5) Uani 1 1 d . . . . .
C00W C 0.3938(3) 0.32430(19) 0.18276(9) 0.0198(5) Uani 1 1 d . . . . .
H00W H 0.337648 0.279448 0.201937 0.024 Uiso 1 1 calc R . . . .
C00X C 0.5074(3) -0.20323(19) 0.17585(9) 0.0163(5) Uani 1 1 d . . . . .
C00Y C 0.4404(3) -0.15938(18) 0.12948(9) 0.0159(5) Uani 1 1 d . . . . .
C00Z C 0.2376(3) 0.5681(2) 0.51870(9) 0.0205(5) Uani 1 1 d . . . . .
C010 C 0.5464(3) -0.13684(18) 0.21391(9) 0.0165(5) Uani 1 1 d . . . . .
C011 C 0.2753(3) -0.12981(18) 0.13844(9) 0.0169(5) Uani 1 1 d . . . . .
C012 C -0.0131(3) 0.34131(19) 0.25533(9) 0.0189(5) Uani 1 1 d . . . . .
H012 H -0.029086 0.386214 0.281309 0.023 Uiso 1 1 calc R . . . .
C013 C 0.5828(3) -0.2772(2) 0.26728(9) 0.0208(5) Uani 1 1 d . . . . .
H013 H 0.604172 -0.302271 0.298624 0.025 Uiso 1 1 calc R . . . .
C014 C -0.0225(3) 0.17318(19) 0.22229(10) 0.0203(5) Uani 1 1 d . . . . .
H014 H -0.047395 0.103806 0.225301 0.024 Uiso 1 1 calc R . . . .
C015 C 0.0049(3) 0.73468(19) 0.45955(9) 0.0186(5) Uani 1 1 d . . . . .
H015 H -0.058726 0.710289 0.483749 0.022 Uiso 1 1 calc R . . . .
C016 C 0.2323(3) 0.29496(19) 0.41602(9) 0.0192(5) Uani 1 1 d . . . . .
H016 H 0.152764 0.275602 0.436090 0.023 Uiso 1 1 calc R . . . .
C017 C 0.0724(3) 0.31105(19) 0.17453(9) 0.0168(5) Uani 1 1 d . . . . .
C018 C -0.0189(3) 0.6503(2) 0.10269(10) 0.0214(5) Uani 1 1 d . . . . .
H018 H -0.050821 0.717054 0.097117 0.026 Uiso 1 1 calc R . . . .
C019 C 0.5132(3) 0.03759(18) 0.24258(9) 0.0167(5) Uani 1 1 d . . . . .
C01A C 0.0019(3) 0.61640(19) 0.14957(9) 0.0195(5) Uani 1 1 d . . . . .
H01A H -0.016694 0.659786 0.175908 0.023 Uiso 1 1 calc R . . . .
C01B C 0.1400(3) 0.27954(18) 0.08846(9) 0.0165(5) Uani 1 1 d . . . . .
C01C C 0.4103(3) 0.54522(19) 0.44382(9) 0.0190(5) Uani 1 1 d . . . . .
C01D C 0.3070(3) 0.38570(19) 0.42290(9) 0.0173(5) Uani 1 1 d . . . . .
C01E C 0.5861(3) 0.14887(19) 0.30865(9) 0.0183(5) Uani 1 1 d . . . . .
H01E H 0.661837 0.176734 0.329983 0.022 Uiso 1 1 calc R . . . .
C01F C 0.4065(3) 0.44197(19) 0.11806(9) 0.0194(5) Uani 1 1 d . . . . .
H01F H 0.358961 0.478617 0.092834 0.023 Uiso 1 1 calc R . . . .
C01G C -0.0453(3) 0.2392(2) 0.25996(9) 0.0196(5) Uani 1 1 d . . . . .
H01G H -0.083206 0.214598 0.289220 0.024 Uiso 1 1 calc R . . . .
C01H C -0.0481(3) 0.59733(19) 0.26218(9) 0.0192(5) Uani 1 1 d . . . . .
H01H H -0.140339 0.593174 0.244006 0.023 Uiso 1 1 calc R . . . .
C01I C 0.2009(3) -0.06516(19) 0.10653(10) 0.0209(5) Uani 1 1 d . . . . .
H01I H 0.251509 -0.040522 0.079385 0.025 Uiso 1 1 calc R . . . .
C01J C 0.3464(3) 0.64036(19) 0.50632(9) 0.0199(5) Uani 1 1 d . . . . .
C01K C 0.4233(3) 0.41203(19) 0.39141(9) 0.0175(5) Uani 1 1 d . . . . .
C01L C 0.5853(3) 0.39088(19) 0.32572(9) 0.0202(5) Uani 1 1 d . . . . .
H01L H 0.620418 0.352896 0.299465 0.024 Uiso 1 1 calc R . . . .
C01M C 0.2608(3) 0.22503(19) 0.07311(9) 0.0204(5) Uani 1 1 d . . . . .
H01M H 0.356728 0.234670 0.088667 0.024 Uiso 1 1 calc R . . . .
C01N C 0.1178(3) 0.89268(18) 0.50675(9) 0.0171(5) Uani 1 1 d . . . . .
C01O C 0.4374(3) 0.17961(18) 0.31186(9) 0.0161(5) Uani 1 1 d . . . . .
C01P C 0.0373(3) 0.20926(19) 0.17985(9) 0.0185(5) Uani 1 1 d . . . . .
H01P H 0.054384 0.163739 0.154207 0.022 Uiso 1 1 calc R . . . .
C01Q C 0.0066(3) 0.5873(2) 0.06412(9) 0.0218(5) Uani 1 1 d . . . . .
H01Q H -0.010789 0.609719 0.032088 0.026 Uiso 1 1 calc R . . . .
C01R C 0.5505(3) -0.34396(19) 0.22955(10) 0.0211(5) Uani 1 1 d . . . . .
H01R H 0.554556 -0.414394 0.234586 0.025 Uiso 1 1 calc R . . . .
C01S C 0.0580(3) 0.4906(2) 0.07271(9) 0.0194(5) Uani 1 1 d . . . . .
H01S H 0.077892 0.448075 0.046166 0.023 Uiso 1 1 calc R . . . .
C01T C 0.3645(3) 0.06698(19) 0.24590(9) 0.0195(5) Uani 1 1 d . . . . .
H01T H 0.288909 0.039064 0.224537 0.023 Uiso 1 1 calc R . . . .
C01U C 0.3705(3) 0.7307(2) 0.53549(10) 0.0217(5) Uani 1 1 d . . . . .
C01V C 0.0120(3) 0.68409(19) 0.41483(9) 0.0196(5) Uani 1 1 d . . . . .
H01V H -0.048229 0.625040 0.409500 0.023 Uiso 1 1 calc R . . . .
C01W C 0.2119(3) 0.5546(2) 0.27276(10) 0.0213(5) Uani 1 1 d . . . . .
H01W H 0.297339 0.520628 0.261939 0.026 Uiso 1 1 calc R . . . .
C01X C 0.6236(3) 0.07756(19) 0.27431(9) 0.0180(5) Uani 1 1 d . . . . .
H01X H 0.724370 0.056264 0.272559 0.022 Uiso 1 1 calc R . . . .
C01Y C 0.5118(3) -0.30652(19) 0.18406(9) 0.0193(5) Uani 1 1 d . . . . .
H01Y H 0.488083 -0.352109 0.158299 0.023 Uiso 1 1 calc R . . . .
C01Z C 0.0925(3) 0.82020(18) 0.46720(9) 0.0165(5) Uani 1 1 d . . . . .
C020 C 0.3273(3) 0.13704(19) 0.28046(9) 0.0197(5) Uani 1 1 d . . . . .
H020 H 0.225738 0.156341 0.282821 0.024 Uiso 1 1 calc R . . . .
C021 C 0.0530(3) 0.9738(2) 0.62678(9) 0.0217(5) Uani 1 1 d . . . . .
C022 C 0.3939(3) 0.25463(18) 0.34842(9) 0.0169(5) Uani 1 1 d . . . . .
C023 C 0.1985(3) -0.1641(2) 0.17820(10) 0.0208(5) Uani 1 1 d . . . . .
H023 H 0.246596 -0.208112 0.200332 0.025 Uiso 1 1 calc R . . . .
C024 C -0.0369(3) 0.65401(19) 0.30421(9) 0.0196(5) Uani 1 1 d . . . . .
H024 H -0.122132 0.688740 0.314697 0.023 Uiso 1 1 calc R . . . .
C025 C 0.2232(3) 0.6122(2) 0.31469(10) 0.0217(5) Uani 1 1 d . . . . .
H025 H 0.316759 0.618521 0.332027 0.026 Uiso 1 1 calc R . . . .
C026 C 0.5602(3) 0.4552(2) 0.12756(10) 0.0236(5) Uani 1 1 d . . . . .
H026 H 0.616816 0.499895 0.108411 0.028 Uiso 1 1 calc R . . . .
C027 C 0.2994(3) 0.47001(19) 0.45656(9) 0.0184(5) Uani 1 1 d . . . . .
C028 C 0.5842(3) -0.17409(19) 0.25966(9) 0.0194(5) Uani 1 1 d . . . . .
H028 H 0.610742 -0.128996 0.285381 0.023 Uiso 1 1 calc R . . . .
C029 C 0.2951(3) 0.85082(19) 0.35263(9) 0.0190(5) Uani 1 1 d . . . . .
H029 H 0.304561 0.822214 0.321488 0.023 Uiso 1 1 calc R . . . .
C02A C 0.3475(3) -0.3334(2) 0.02040(10) 0.0250(6) Uani 1 1 d . . . . .
H02A H 0.262287 -0.356322 0.001607 0.030 Uiso 1 1 calc R . . . .
C02B C -0.0007(3) 0.2614(2) 0.06534(9) 0.0212(5) Uani 1 1 d . . . . .
H02B H -0.085599 0.296492 0.075829 0.025 Uiso 1 1 calc R . . . .
C02C C 0.1093(3) 0.97002(19) 0.57867(9) 0.0193(5) Uani 1 1 d . . . . .
C02D C 0.6129(3) -0.3314(2) 0.03707(10) 0.0248(6) Uani 1 1 d . . . . .
H02D H 0.710483 -0.353031 0.029753 0.030 Uiso 1 1 calc R . . . .
C02E C 0.6219(3) 0.0652(2) 0.06499(10) 0.0249(6) Uani 1 1 d . . . . .
H02E H 0.642819 0.085958 0.033257 0.030 Uiso 1 1 calc R . . . .
C02F C 0.5475(3) 0.3384(2) 0.19244(10) 0.0229(5) Uani 1 1 d . . . . .
H02F H 0.595171 0.303086 0.218109 0.028 Uiso 1 1 calc R . . . .
C02G C -0.0214(3) -0.0710(2) 0.15357(11) 0.0266(6) Uani 1 1 d . . . . .
H02G H -0.121612 -0.051452 0.158596 0.032 Uiso 1 1 calc R . . . .
C02H C 0.4896(3) -0.3644(2) 0.00900(10) 0.0237(6) Uani 1 1 d . . . . .
H02H H 0.502401 -0.407778 -0.017780 0.028 Uiso 1 1 calc R . . . .
C02I C 0.6277(3) 0.0981(2) 0.15028(9) 0.0203(5) Uani 1 1 d . . . . .
H02I H 0.652035 0.141600 0.176818 0.024 Uiso 1 1 calc R . . . .
C02J C -0.0182(3) 0.1932(2) 0.02749(10) 0.0244(6) Uani 1 1 d . . . . .
H02J H -0.114272 0.182453 0.012187 0.029 Uiso 1 1 calc R . . . .
C02K C 0.5945(3) -0.2670(2) 0.07571(10) 0.0231(5) Uani 1 1 d . . . . .
H02K H 0.679877 -0.245168 0.094697 0.028 Uiso 1 1 calc R . . . .
C02L C 0.3676(3) 0.98354(19) 0.41138(9) 0.0196(5) Uani 1 1 d . . . . .
H02L H 0.426119 1.042060 0.419569 0.024 Uiso 1 1 calc R . . . .
C02M C 0.6008(3) 0.54595(19) 0.37427(9) 0.0205(5) Uani 1 1 d . . . . .
H02M H 0.645710 0.610231 0.380798 0.025 Uiso 1 1 calc R . . . .
C02N C 0.1470(3) 0.5845(2) 0.56033(10) 0.0231(5) Uani 1 1 d . . . . .
C02O C 0.2430(3) 0.1561(2) 0.03502(10) 0.0242(6) Uani 1 1 d . . . . .
H02O H 0.326992 0.119586 0.024918 0.029 Uiso 1 1 calc R . . . .
C02P C 0.5598(3) -0.0296(2) 0.07286(9) 0.0218(5) Uani 1 1 d . . . . .
H02P H 0.538640 -0.073443 0.046227 0.026 Uiso 1 1 calc R . . . .
C02Q C 0.1043(3) 0.1406(2) 0.01185(10) 0.0253(6) Uani 1 1 d . . . . .
H02Q H 0.092965 0.094497 -0.014383 0.030 Uiso 1 1 calc R . . . .
C02R C 0.3763(3) 0.9368(2) 0.36556(9) 0.0207(5) Uani 1 1 d . . . . .
H02R H 0.440887 0.965952 0.342800 0.025 Uiso 1 1 calc R . . . .
C02S C 0.0516(3) -0.1345(2) 0.18578(11) 0.0251(6) Uani 1 1 d . . . . .
H02S H 0.001182 -0.157904 0.213201 0.030 Uiso 1 1 calc R . . . .
C02T C 0.6472(3) 0.4856(2) 0.33573(9) 0.0221(5) Uani 1 1 d . . . . .
H02T H 0.723784 0.510781 0.315887 0.027 Uiso 1 1 calc R . . . .
C02U C 0.0546(3) -0.0365(2) 0.11383(11) 0.0249(6) Uani 1 1 d . . . . .
H02U H 0.005946 0.006964 0.091582 0.030 Uiso 1 1 calc R . . . .
C02V C 0.6315(3) 0.4037(2) 0.16481(10) 0.0246(6) Uani 1 1 d . . . . .
H02V H 0.736261 0.413034 0.171311 0.029 Uiso 1 1 calc R . . . .
C02W C 0.6531(3) 0.1296(2) 0.10383(10) 0.0242(6) Uani 1 1 d . . . . .
H02W H 0.692010 0.195389 0.098523 0.029 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 C00F 1.324(3) . ?
N001 C00U 1.349(3) . ?
N002 C01N 1.327(3) . ?
N002 C02C 1.355(3) . ?
N003 C00E 1.418(3) . ?
N003 C00N 1.408(3) . ?
N003 C00V 1.434(3) . ?
N004 C00Z 1.353(3) . ?
N004 C027 1.328(3) . ?
N005 C00G 1.409(3) . ?
N005 C010 1.407(3) . ?
N005 C019 1.438(3) . ?
N006 C01C 1.322(3) . ?
N006 C01J 1.347(4) . ?
N007 C00T 1.141(4) . ?
N008 C021 1.152(4) . ?
N009 C01U 1.146(4) . ?
C00A C00M 1.551(3) . ?
C00A C00W 1.396(4) . ?
C00A C01F 1.398(4) . ?
C00B C00D 1.412(4) . ?
C00B C00H 1.402(3) . ?
C00B C01Z 1.421(3) . ?
N00C C02N 1.144(4) . ?
C00D C00F 1.463(3) . ?
C00D C02L 1.373(4) . ?
C00E C00J 1.406(3) . ?
C00E C01A 1.393(3) . ?
C00F C01N 1.442(4) . ?
C00G C00K 1.401(3) . ?
C00G C02I 1.401(4) . ?
C00H C00R 1.430(3) . ?
C00H C029 1.424(3) . ?
C00I C01C 1.464(4) . ?
C00I C01K 1.419(3) . ?
C00I C02M 1.373(4) . ?
C00J C00M 1.533(3) . ?
C00J C01S 1.394(3) . ?
C00K C00Y 1.535(3) . ?
C00K C02P 1.396(4) . ?
C00L C00R 1.491(3) . ?
C00L C024 1.398(4) . ?
C00L C025 1.393(4) . ?
C00M C017 1.537(3) . ?
C00M C01B 1.542(3) . ?
C00N C012 1.399(3) . ?
C00N C017 1.403(3) . ?
C00O C00Q 1.384(4) . ?
C00O C02A 1.400(4) . ?
C00P C01K 1.400(3) . ?
C00P C01L 1.418(4) . ?
C00P C022 1.432(3) . ?
C00Q C00Y 1.536(3) . ?
C00Q C02K 1.401(4) . ?
C00R C01V 1.398(4) . ?
C00S C016 1.411(3) . ?
C00S C022 1.394(3) . ?
C00T C00U 1.452(4) . ?
C00U C02C 1.404(4) . ?
C00V C01H 1.396(3) . ?
C00V C01W 1.383(4) . ?
C00W C02F 1.395(4) . ?
C00X C00Y 1.527(3) . ?
C00X C010 1.402(3) . ?
C00X C01Y 1.396(3) . ?
C00Y C011 1.559(3) . ?
C00Z C01J 1.404(4) . ?
C00Z C02N 1.452(4) . ?
C010 C028 1.401(3) . ?
C011 C01I 1.401(4) . ?
C011 C023 1.395(4) . ?
C012 C01G 1.390(4) . ?
C013 C01R 1.387(4) . ?
C013 C028 1.391(4) . ?
C014 C01G 1.385(4) . ?
C014 C01P 1.396(4) . ?
C015 C01V 1.413(3) . ?
C015 C01Z 1.377(4) . ?
C016 C01D 1.375(4) . ?
C017 C01P 1.394(4) . ?
C018 C01A 1.390(4) . ?
C018 C01Q 1.384(4) . ?
C019 C01T 1.395(4) . ?
C019 C01X 1.392(4) . ?
C01B C01M 1.388(4) . ?
C01B C02B 1.404(4) . ?
C01C C027 1.447(4) . ?
C01D C01K 1.421(4) . ?
C01D C027 1.459(3) . ?
C01E C01O 1.400(4) . ?
C01E C01X 1.394(3) . ?
C01F C026 1.393(4) . ?
C01H C024 1.385(4) . ?
C01I C02U 1.386(4) . ?
C01J C01U 1.452(4) . ?
C01L C02T 1.387(4) . ?
C01M C02O 1.398(4) . ?
C01N C01Z 1.465(3) . ?
C01O C020 1.398(3) . ?
C01O C022 1.485(3) . ?
C01Q C01S 1.395(4) . ?
C01R C01Y 1.398(4) . ?
C01T C020 1.386(4) . ?
C01W C025 1.390(4) . ?
C021 C02C 1.446(4) . ?
C023 C02S 1.397(4) . ?
C026 C02V 1.389(4) . ?
C029 C02R 1.379(4) . ?
C02A C02H 1.386(4) . ?
C02B C02J 1.386(4) . ?
C02D C02H 1.386(4) . ?
C02D C02K 1.384(4) . ?
C02E C02P 1.390(4) . ?
C02E C02W 1.389(4) . ?
C02F C02V 1.389(4) . ?
C02G C02S 1.390(4) . ?
C02G C02U 1.392(4) . ?
C02I C02W 1.386(4) . ?
C02J C02Q 1.389(4) . ?
C02L C02R 1.418(4) . ?
C02M C02T 1.413(4) . ?
C02O C02Q 1.384(4) . ?

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
C00F N001 C00U 114.0(2) . . ?
C01N N002 C02C 113.7(2) . . ?
C00E N003 C00V 121.8(2) . . ?
C00N N003 C00E 117.9(2) . . ?
C00N N003 C00V 118.4(2) . . ?
C027 N004 C00Z 113.9(2) . . ?
C00G N005 C019 119.3(2) . . ?
C010 N005 C00G 119.5(2) . . ?
C010 N005 C019 120.9(2) . . ?
C01C N006 C01J 114.0(2) . . ?
C00W C00A C00M 121.5(2) . . ?
C00W C00A C01F 118.4(2) . . ?
C01F C00A C00M 120.0(2) . . ?
C00D C00B C01Z 112.7(2) . . ?
C00H C00B C00D 123.6(2) . . ?
C00H C00B C01Z 123.6(2) . . ?
C00B C00D C00F 105.5(2) . . ?
C02L C00D C00B 119.6(2) . . ?
C02L C00D C00F 134.8(2) . . ?
C00J C00E N003 118.0(2) . . ?
C01A C00E N003 121.6(2) . . ?
C01A C00E C00J 120.4(2) . . ?
N001 C00F C00D 128.9(2) . . ?
N001 C00F C01N 122.9(2) . . ?
C01N C00F C00D 108.3(2) . . ?
C00K C00G N005 119.0(2) . . ?
C02I C00G N005 120.6(2) . . ?
C02I C00G C00K 120.4(2) . . ?
C00B C00H C00R 116.5(2) . . ?
C00B C00H C029 115.8(2) . . ?
C029 C00H C00R 127.6(2) . . ?
C01K C00I C01C 105.3(2) . . ?
C02M C00I C01C 134.6(2) . . ?
C02M C00I C01K 120.1(2) . . ?
C00E C00J C00M 117.6(2) . . ?
C01S C00J C00E 118.2(2) . . ?
C01S C00J C00M 123.9(2) . . ?
C00G C00K C00Y 117.8(2) . . ?
C02P C00K C00G 118.4(2) . . ?
C02P C00K C00Y 123.6(2) . . ?
C024 C00L C00R 119.6(2) . . ?
C025 C00L C00R 121.5(2) . . ?
C025 C00L C024 118.8(2) . . ?
C00J C00M C00A 107.97(19) . . ?
C00J C00M C017 106.81(19) . . ?
C00J C00M C01B 112.1(2) . . ?
C017 C00M C00A 109.75(19) . . ?
C017 C00M C01B 109.98(19) . . ?
C01B C00M C00A 110.17(19) . . ?
C012 C00N N003 121.4(2) . . ?
C012 C00N C017 120.3(2) . . ?
C017 C00N N003 118.4(2) . . ?
C00Q C00O C02A 120.8(2) . . ?
C01K C00P C01L 115.6(2) . . ?
C01K C00P C022 116.4(2) . . ?
C01L C00P C022 127.9(2) . . ?
C00O C00Q C00Y 123.6(2) . . ?
C00O C00Q C02K 118.2(2) . . ?
C02K C00Q C00Y 118.2(2) . . ?
C00H C00R C00L 121.8(2) . . ?
C01V C00R C00H 119.3(2) . . ?
C01V C00R C00L 118.8(2) . . ?
C022 C00S C016 123.4(2) . . ?
N007 C00T C00U 178.2(3) . . ?
N001 C00U C00T 116.8(2) . . ?
N001 C00U C02C 123.3(2) . . ?
C02C C00U C00T 119.9(2) . . ?
C01H C00V N003 121.9(2) . . ?
C01W C00V N003 118.2(2) . . ?
C01W C00V C01H 119.8(2) . . ?
C02F C00W C00A 120.8(2) . . ?
C010 C00X C00Y 118.1(2) . . ?
C01Y C00X C00Y 122.5(2) . . ?
C01Y C00X C010 118.8(2) . . ?
C00K C00Y C00Q 110.1(2) . . ?
C00K C00Y C011 106.94(19) . . ?
C00Q C00Y C011 112.5(2) . . ?
C00X C00Y C00K 107.75(19) . . ?
C00X C00Y C00Q 110.9(2) . . ?
C00X C00Y C011 108.4(2) . . ?
N004 C00Z C01J 123.3(2) . . ?
N004 C00Z C02N 116.7(2) . . ?
C01J C00Z C02N 119.9(2) . . ?
C00X C010 N005 118.9(2) . . ?
C028 C010 N005 120.9(2) . . ?
C028 C010 C00X 120.2(2) . . ?
C01I C011 C00Y 119.8(2) . . ?
C023 C011 C00Y 122.1(2) . . ?
C023 C011 C01I 118.1(2) . . ?
C01G C012 C00N 119.8(2) . . ?
C01R C013 C028 120.6(2) . . ?
C01G C014 C01P 119.5(2) . . ?
C01Z C015 C01V 118.4(2) . . ?
C01D C016 C00S 118.5(2) . . ?
C00N C017 C00M 117.3(2) . . ?
C01P C017 C00M 123.7(2) . . ?
C01P C017 C00N 118.8(2) . . ?
C01Q C018 C01A 120.3(2) . . ?
C01T C019 N005 117.9(2) . . ?
C01X C019 N005 122.1(2) . . ?
C01X C019 C01T 120.0(2) . . ?
C018 C01A C00E 120.2(2) . . ?
C01M C01B C00M 122.5(2) . . ?
C01M C01B C02B 117.9(2) . . ?
C02B C01B C00M 119.5(2) . . ?
N006 C01C C00I 128.5(2) . . ?
N006 C01C C027 123.3(2) . . ?
C027 C01C C00I 108.2(2) . . ?
C016 C01D C01K 118.6(2) . . ?
C016 C01D C027 136.0(2) . . ?
C01K C01D C027 105.4(2) . . ?
C01X C01E C01O 120.3(2) . . ?
C026 C01F C00A 120.7(2) . . ?
C014 C01G C012 120.6(2) . . ?
C024 C01H C00V 119.6(2) . . ?
C02U C01I C011 121.2(3) . . ?
N006 C01J C00Z 123.1(2) . . ?
N006 C01J C01U 116.6(2) . . ?
C00Z C01J C01U 120.3(2) . . ?
C00I C01K C01D 112.7(2) . . ?
C00P C01K C00I 123.2(2) . . ?
C00P C01K C01D 124.1(2) . . ?
C02T C01L C00P 120.9(2) . . ?
C01B C01M C02O 120.8(3) . . ?
N002 C01N C00F 123.0(2) . . ?
N002 C01N C01Z 128.7(2) . . ?
C00F C01N C01Z 108.2(2) . . ?
C01E C01O C022 121.5(2) . . ?
C020 C01O C01E 119.0(2) . . ?
C020 C01O C022 119.5(2) . . ?
C017 C01P C014 121.0(2) . . ?
C018 C01Q C01S 119.4(2) . . ?
C013 C01R C01Y 119.3(2) . . ?
C00J C01S C01Q 121.6(2) . . ?
C020 C01T C019 119.9(2) . . ?
N009 C01U C01J 178.8(3) . . ?
C00R C01V C015 123.0(2) . . ?
C00V C01W C025 120.4(2) . . ?
C019 C01X C01E 120.0(2) . . ?
C00X C01Y C01R 121.1(2) . . ?
C00B C01Z C01N 105.2(2) . . ?
C015 C01Z C00B 119.1(2) . . ?
C015 C01Z C01N 135.7(2) . . ?
C01T C020 C01O 120.8(2) . . ?
N008 C021 C02C 178.2(3) . . ?
C00P C022 C01O 122.0(2) . . ?
C00S C022 C00P 118.9(2) . . ?
C00S C022 C01O 119.1(2) . . ?
C011 C023 C02S 120.7(3) . . ?
C01H C024 C00L 120.9(2) . . ?
C01W C025 C00L 120.3(2) . . ?
C02V C026 C01F 120.5(3) . . ?
N004 C027 C01C 122.3(2) . . ?
N004 C027 C01D 129.3(2) . . ?
C01C C027 C01D 108.4(2) . . ?
C013 C028 C010 119.8(2) . . ?
C02R C029 C00H 120.3(2) . . ?
C02H C02A C00O 120.2(3) . . ?
C02J C02B C01B 121.2(3) . . ?
N002 C02C C00U 123.1(2) . . ?
N002 C02C C021 117.0(2) . . ?
C00U C02C C021 119.9(2) . . ?
C02K C02D C02H 120.4(3) . . ?
C02W C02E C02P 119.5(2) . . ?
C02V C02F C00W 120.4(3) . . ?
C02S C02G C02U 119.0(3) . . ?
C02A C02H C02D 119.3(2) . . ?
C02W C02I C00G 120.0(2) . . ?
C02B C02J C02Q 120.3(3) . . ?
C02D C02K C00Q 121.0(3) . . ?
C00D C02L C02R 117.8(2) . . ?
C00I C02M C02T 117.5(2) . . ?
N00C C02N C00Z 178.0(3) . . ?
C02Q C02O C01M 120.7(3) . . ?
C02E C02P C00K 121.3(2) . . ?
C02O C02Q C02J 119.1(2) . . ?
C029 C02R C02L 122.8(2) . . ?
C02G C02S C023 120.6(3) . . ?
C01L C02T C02M 122.6(2) . . ?
C01I C02U C02G 120.4(3) . . ?
C026 C02V C02F 119.2(3) . . ?
C02I C02W C02E 120.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
