# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_exp_530_ptz-cnc_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2041739'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad campus
India
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N4 S'
_chemical_formula_sum            'C26 H24 N4 S'
_chemical_formula_weight         424.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H12 N2 O2 S1'
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'
S S 0.3331 0.5567 '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                   8.9131(4)
_cell_length_b                   11.8184(4)
_cell_length_c                   21.8914(9)
_cell_angle_alpha                91.003(3)
_cell_angle_beta                 95.825(4)
_cell_angle_gamma                106.344(4)
_cell_volume                     2198.84(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7250
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.047
_diffrn_reflns_theta_min         3.902
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -42.00   0.50    2.45    --    0.00 -57.00-180.00   54
  2  ω    -44.00 -16.00   0.50    2.45    --    0.00 -37.00 -30.00   56
  3  ω    -89.00 -35.00   0.50    2.45    --    0.00 -57.00  60.00  108
  4  ω    -10.00  16.00   0.50    2.45    --    0.00 -57.00-180.00   52
  5  ω     -6.00  19.00   0.50    2.45    --    0.00 -37.00 -30.00   50
  6  ω    -19.00  88.00   0.50    2.45    --    0.00  37.00 -60.00  214
  7  ω    -31.00  22.00   0.50    2.45    --    0.00 -57.00  60.00  106
  8  ω    -18.00  85.00   0.50    2.45    --    0.00  37.00 150.00  206
  9  ω    -33.00  -6.00   0.50    2.45    --    0.00 -77.00 -60.00   54
 10  ω     55.00 139.00   0.50    9.80    --  107.20 -82.00-180.00  168
 11  ω     39.00 131.00   0.50    9.80    --  107.20 -61.00 -30.00  184
 12  ω    100.00 126.00   0.50    9.80    --  107.20 -82.00 -60.00   52
 13  ω     27.00 133.00   0.50    9.80    --  107.20 -15.00-180.00  212
 14  ω     96.00 123.00   0.50    9.80    --  107.20 -82.00-120.00   54
 15  ω     80.00 106.00   0.50    9.80    --  107.20 -45.00  60.00   52
 16  ω     87.00 188.00   0.50    9.80    --  107.20  45.00 150.00  202
 17  ω     26.00 126.00   0.50    9.80    --  107.20 -30.00-150.00  200
 18  ω     21.00 116.00   0.50    9.80    --  107.20 -82.00   0.00  190
 19  ω     50.00 112.00   0.50    9.80    --  107.20 -82.00 -30.00  124
 20  ω     50.00 130.00   0.50    9.80    --  107.20 -61.00-180.00  160
 21  ω     93.00 196.00   0.50    9.80    --  107.20  45.00-180.00  206
 22  ω     19.00 139.00   0.50    9.80    --  107.20 -82.00  90.00  240
 23  ω     94.00 185.00   0.50    9.80    --  107.20  30.00-150.00  182
 24  ω     19.00 110.00   0.50    9.80    --  107.20 -61.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0927098000
_diffrn_orient_matrix_UB_12      -0.0275431000
_diffrn_orient_matrix_UB_13      -0.0644160000
_diffrn_orient_matrix_UB_21      -0.1130728000
_diffrn_orient_matrix_UB_22      -0.1102448000
_diffrn_orient_matrix_UB_23      0.0237028000
_diffrn_orient_matrix_UB_31      -0.1070843000
_diffrn_orient_matrix_UB_32      0.0747238000
_diffrn_orient_matrix_UB_33      0.0174455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8733
_reflns_number_total             10060
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1415P)²+0.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C49B)=Sof(H49A)=Sof(H49B)=Sof(C50B)=Sof(H50A)=Sof(H50B)=Sof(C48B)=
 Sof(H48A)=Sof(H48B)=Sof(C51B)=Sof(H51A)=Sof(H51B)=Sof(C52B)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=FVAR(1)
3.a Rotating group:
 N5(H5A,H5B), N37(H37A,H37B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C49B(H49A,H49B), C24(H24A,H24B), C50B(H50A,H50B), C48B(H48A,
 H48B), C23(H23A,H23B), C25(H25A,H25B), C51B(H51A,H51B), C48A(H48C,H48D),
 C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C31(H31), C11(H11), C14(H14), C38(H38), C41(H41), C37(H37),
 C21(H21), C18(H18), C19(H19), C43(H43), C46(H46), C20(H20), C45(H45), C44(H44)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C52B(H52A,H52B,
 H52C), C52A(H52D,H52E,H52F)
;
_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
S1 S 0.27838(9) -0.17867(7) 0.22851(4) 0.03252(19) Uani 1 1 d . . . . .
S2 S 1.03462(12) 0.36241(8) 0.05761(4) 0.0430(2) Uani 1 1 d . . . . .
N1 N 0.5919(3) -0.0170(2) 0.27260(12) 0.0241(5) Uani 1 1 d . . . . .
N2 N -0.0509(3) -0.2548(2) 0.40238(13) 0.0293(5) Uani 1 1 d . . . . .
N3 N -0.3653(3) 0.1552(2) 0.51181(13) 0.0298(5) Uani 1 1 d . . . . .
C16 C 0.5940(4) -0.1341(3) 0.26147(13) 0.0249(6) Uani 1 1 d . . . . .
N5 N -0.2879(3) -0.0943(2) 0.45326(13) 0.0272(5) Uani 1 1 d . . . . .
H5A H -0.2565 -0.1495 0.4708 0.033 Uiso 1 1 d R U . . .
H5B H -0.3395 -0.0660 0.4778 0.033 Uiso 1 1 d R U . . .
C15 C 0.3761(3) 0.1052(3) 0.38157(13) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.3969 0.1652 0.4119 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0964(3) 0.1749(3) 0.40880(14) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.1796 0.2349 0.3973 0.029 Uiso 1 1 calc R U . . .
N8 N 0.9247(3) 0.4986(3) 0.27855(14) 0.0357(6) Uani 1 1 d . . . . .
C32 C 1.4878(3) 0.4434(2) 0.36231(14) 0.0250(6) Uani 1 1 d . . . . .
C6 C -0.0204(3) 0.2046(3) 0.43760(13) 0.0235(6) Uani 1 1 d . . . . .
C1 C -0.1481(3) 0.1135(2) 0.45285(13) 0.0222(5) Uani 1 1 d . . . . .
C8 C -0.2667(3) 0.1391(2) 0.48543(14) 0.0236(6) Uani 1 1 d . . . . .
C31 C 1.4006(4) 0.3740(2) 0.31200(14) 0.0259(6) Uani 1 1 d . . . . .
H31 H 1.4397 0.3176 0.2943 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1613(3) -0.0075(2) 0.43982(13) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.4727(3) 0.0013(3) 0.30493(14) 0.0235(6) Uani 1 1 d . . . . .
C28 C 1.2822(3) 0.5450(2) 0.36546(14) 0.0239(6) Uani 1 1 d . . . . .
N17 N 1.5828(3) 0.6523(2) 0.48522(13) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.2220(3) 0.0328(2) 0.36706(13) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.0923(3) 0.0571(3) 0.39664(13) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.1963(3) -0.0586(3) 0.32194(14) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.0960 -0.1103 0.3128 0.028 Uiso 1 1 calc R U . . .
C34 C 1.5135(3) 0.5975(3) 0.44179(15) 0.0264(6) Uani 1 1 d . . . . .
C9 C -0.0422(3) -0.1561(3) 0.40628(13) 0.0239(6) Uani 1 1 d . . . . .
C3 C -0.0364(3) -0.0335(2) 0.41310(13) 0.0214(5) Uani 1 1 d . . . . .
C36 C 1.1715(3) 0.3119(3) 0.23228(14) 0.0254(6) Uani 1 1 d . . . . .
C30 C 1.2559(4) 0.3865(2) 0.28719(13) 0.0240(6) Uani 1 1 d . . . . .
C12 C 0.3182(3) -0.0731(3) 0.29070(14) 0.0252(6) Uani 1 1 d . . . . .
C22 C 0.7367(3) 0.0790(3) 0.27017(15) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.8065 0.0513 0.2463 0.032 Uiso 1 1 calc R U . . .
H22B H 0.7892 0.0998 0.3115 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4984(3) 0.0886(2) 0.35131(13) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.6000 0.1370 0.3624 0.027 Uiso 1 1 calc R U . . .
C39 C 1.0211(4) 0.1670(3) 0.12546(14) 0.0275(6) Uani 1 1 d . . . . .
C38 C 1.0770(4) 0.1195(3) 0.17868(15) 0.0280(6) Uani 1 1 d . . . . .
H38 H 1.0618 0.0384 0.1796 0.034 Uiso 1 1 calc R U . . .
C35 C 1.0452(4) 0.4848(3) 0.29249(15) 0.0283(6) Uani 1 1 d . . . . .
C29 C 1.1972(3) 0.4718(2) 0.31453(14) 0.0247(6) Uani 1 1 d . . . . .
N33 N 0.9461(3) 0.0976(2) 0.07310(13) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.4534(4) -0.2208(3) 0.24116(15) 0.0291(6) Uani 1 1 d . . . . .
C40 C 1.0525(4) 0.2911(3) 0.12666(15) 0.0318(7) Uani 1 1 d . . . . .
C41 C 1.1191(4) 0.3605(3) 0.17972(15) 0.0288(6) Uani 1 1 d . . . . .
H41 H 1.1288 0.4410 0.1802 0.035 Uiso 1 1 calc R U . . .
N37 N 1.2247(3) 0.6269(2) 0.39188(13) 0.0301(6) Uani 1 1 d . . . . .
H37A H 1.1363 0.5925 0.4052 0.036 Uiso 1 1 d R U . . .
H37B H 1.2909 0.6631 0.4222 0.036 Uiso 1 1 d R U . . .
C27 C 1.4274(3) 0.5278(3) 0.38918(13) 0.0242(6) Uani 1 1 d . . . . .
C37 C 1.1541(4) 0.1911(3) 0.22968(14) 0.0267(6) Uani 1 1 d . . . . .
H37 H 1.1953 0.1576 0.2631 0.032 Uiso 1 1 calc R U . . .
C49B C 0.7840(12) -0.0980(8) 0.1044(4) 0.017(2) Uiso 0.46(3) 1 d . . P A 2
H49A H 0.8099 -0.0765 0.1480 0.021 Uiso 0.46(3) 1 calc R U P A 2
H49B H 0.6887 -0.0772 0.0907 0.021 Uiso 0.46(3) 1 calc R U P A 2
C21 C 0.7312(4) -0.1687(3) 0.27136(16) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.8251 -0.1132 0.2863 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0086(4) 0.3319(3) 0.45173(15) 0.0282(6) Uani 1 1 d . . . . .
H7A H 0.0999 0.3758 0.4615 0.042 Uiso 1 1 calc R U . . .
H7B H -0.0653 0.3376 0.4861 0.042 Uiso 1 1 calc R U . . .
H7C H -0.0529 0.3637 0.4166 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6084(4) 0.1656(3) 0.17993(17) 0.0351(7) Uani 1 1 d . . . . .
H24A H 0.5058 0.1125 0.1848 0.042 Uiso 1 1 calc R U . . .
H24B H 0.6580 0.1266 0.1520 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8709(4) 0.2567(3) 0.01918(15) 0.0348(7) Uani 1 1 d . . . . .
C18 C 0.4533(5) -0.3373(3) 0.22962(17) 0.0380(8) Uani 1 1 d . . . . .
H18 H 0.3596 -0.3941 0.2159 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8480(4) 0.1365(3) 0.02844(15) 0.0311(6) Uani 1 1 d . . . . .
C19 C 0.5916(5) -0.3685(3) 0.23840(18) 0.0444(9) Uani 1 1 d . . . . .
H19 H 0.5908 -0.4462 0.2302 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7754(4) 0.2950(3) -0.02543(16) 0.0368(7) Uani 1 1 d . . . . .
H43 H 0.7896 0.3755 -0.0295 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7267(4) 0.0560(3) -0.00959(17) 0.0384(8) Uani 1 1 d . . . . .
H46 H 0.7063 -0.0245 -0.0039 0.046 Uiso 1 1 calc R U . . .
C33 C 1.6447(4) 0.4302(3) 0.38786(16) 0.0307(7) Uani 1 1 d . . . . .
H33A H 1.6383 0.4022 0.4287 0.046 Uiso 1 1 calc R U . . .
H33B H 1.7229 0.5054 0.3891 0.046 Uiso 1 1 calc R U . . .
H33C H 1.6732 0.3748 0.3621 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7304(5) -0.2855(3) 0.25926(17) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.8234 -0.3069 0.2653 0.049 Uiso 1 1 calc R U . . .
C50B C 0.7535(13) -0.2313(8) 0.0947(4) 0.021(2) Uiso 0.46(3) 1 d . . P A 2
H50A H 0.6643 -0.2690 0.1165 0.025 Uiso 0.46(3) 1 calc R U P A 2
H50B H 0.7204 -0.2509 0.0513 0.025 Uiso 0.46(3) 1 calc R U P A 2
C48B C 0.9194(11) -0.0267(8) 0.0693(5) 0.018(2) Uiso 0.46(3) 1 d . . P A 2
H48A H 1.0155 -0.0443 0.0851 0.022 Uiso 0.46(3) 1 calc R U P A 2
H48B H 0.8966 -0.0535 0.0263 0.022 Uiso 0.46(3) 1 calc R U P A 2
C23 C 0.7073(4) 0.1893(3) 0.24178(15) 0.0318(7) Uani 1 1 d . . . . .
H23A H 0.6553 0.2256 0.2700 0.038 Uiso 1 1 calc R U . . .
H23B H 0.8080 0.2453 0.2371 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4778(6) 0.2530(4) 0.0918(2) 0.0539(10) Uani 1 1 d . . . . .
H26A H 0.5112 0.2024 0.0646 0.081 Uiso 1 1 calc R U . . .
H26B H 0.4812 0.3261 0.0727 0.081 Uiso 1 1 calc R U . . .
H26C H 0.3722 0.2150 0.1002 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6372(4) 0.0951(4) -0.05537(17) 0.0412(8) Uani 1 1 d . . . . .
H45 H 0.5605 0.0403 -0.0811 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5874(6) 0.2775(3) 0.15191(19) 0.0479(9) Uani 1 1 d . . . . .
H25A H 0.6894 0.3281 0.1442 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5451 0.3195 0.1811 0.058 Uiso 1 1 calc R U . . .
C51B C 0.8782(19) -0.2876(12) 0.1128(7) 0.049(3) Uiso 0.46(3) 1 d . . P A 2
H51A H 0.9197 -0.2645 0.1553 0.058 Uiso 0.46(3) 1 calc R U P A 2
H51B H 0.9634 -0.2597 0.0875 0.058 Uiso 0.46(3) 1 calc R U P A 2
C44 C 0.6601(4) 0.2144(4) -0.06351(17) 0.0410(8) Uani 1 1 d . . . . .
H44 H 0.5987 0.2399 -0.0941 0.049 Uiso 1 1 calc R U . . .
C52B C 0.816(3) -0.4252(14) 0.1054(8) 0.072(4) Uiso 0.46(3) 1 d . . P A 2
H52A H 0.7278 -0.4476 0.0745 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52B H 0.7852 -0.4565 0.1439 0.108 Uiso 0.46(3) 1 calc R U P A 2
H52C H 0.8984 -0.4561 0.0935 0.108 Uiso 0.46(3) 1 calc R U P A 2
C48A C 0.9373(13) -0.0341(9) 0.0783(5) 0.035(3) Uiso 0.54(3) 1 d . . P A 1
H48C H 0.9265 -0.0695 0.0372 0.042 Uiso 0.54(3) 1 calc R U P A 1
H48D H 1.0359 -0.0396 0.0993 0.042 Uiso 0.54(3) 1 calc R U P A 1
C49A C 0.8053(15) -0.1045(10) 0.1115(6) 0.043(3) Uiso 0.54(3) 1 d . . P A 1
H49C H 0.7098 -0.0839 0.0979 0.051 Uiso 0.54(3) 1 calc R U P A 1
H49D H 0.8301 -0.0851 0.1553 0.051 Uiso 0.54(3) 1 calc R U P A 1
C50A C 0.7783(18) -0.2358(12) 0.0997(6) 0.054(4) Uiso 0.54(3) 1 d . . P A 1
H50C H 0.6872 -0.2795 0.1188 0.065 Uiso 0.54(3) 1 calc R U P A 1
H50D H 0.7580 -0.2551 0.0558 0.065 Uiso 0.54(3) 1 calc R U P A 1
C51A C 0.9151(14) -0.2686(9) 0.1245(5) 0.041(2) Uiso 0.54(3) 1 d . . P A 1
H51C H 0.9441 -0.2391 0.1670 0.049 Uiso 0.54(3) 1 calc R U P A 1
H51D H 1.0026 -0.2333 0.1015 0.049 Uiso 0.54(3) 1 calc R U P A 1
C52A C 0.8817(14) -0.4030(8) 0.1212(5) 0.047(3) Uiso 0.54(3) 1 d . . P A 1
H52D H 0.8600 -0.4315 0.0790 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52E H 0.7924 -0.4380 0.1427 0.071 Uiso 0.54(3) 1 calc R U P A 1
H52F H 0.9718 -0.4238 0.1399 0.071 Uiso 0.54(3) 1 calc R U P A 1


_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
S1 C12 1.769(3) . ?
S1 C17 1.764(3) . ?
S2 C40 1.759(3) . ?
S2 C42 1.756(4) . ?
N1 C16 1.407(4) . ?
N1 C13 1.398(4) . ?
N1 C22 1.465(4) . ?
N2 C9 1.148(4) . ?
N3 C8 1.156(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.393(4) . ?
N5 H5A 0.8613 . ?
N5 H5B 0.8612 . ?
N5 C2 1.356(4) . ?
C15 H15 0.9300 . ?
C15 C10 1.400(4) . ?
C15 C14 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C4 1.402(4) . ?
N8 C35 1.144(4) . ?
C32 C31 1.387(4) . ?
C32 C27 1.406(4) . ?
C32 C33 1.503(4) . ?
C6 C1 1.403(4) . ?
C6 C7 1.504(4) . ?
C1 C8 1.429(4) . ?
C1 C2 1.422(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.396(4) . ?
C2 C3 1.413(4) . ?
C13 C12 1.410(4) . ?
C13 C14 1.389(4) . ?
C28 C29 1.411(4) . ?
C28 N37 1.361(4) . ?
C28 C27 1.415(4) . ?
N17 C34 1.157(4) . ?
C10 C4 1.473(4) . ?
C10 C11 1.405(4) . ?
C4 C3 1.414(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C34 C27 1.423(4) . ?
C9 C3 1.440(4) . ?
C36 C30 1.481(4) . ?
C36 C41 1.392(4) . ?
C36 C37 1.391(4) . ?
C30 C29 1.410(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(4) . ?
C14 H14 0.9300 . ?
C39 C38 1.408(4) . ?
C39 N33 1.391(4) . ?
C39 C40 1.413(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.386(4) . ?
C35 C29 1.441(4) . ?
N33 C47 1.414(4) . ?
N33 C48B 1.421(9) . ?
N33 C48A 1.543(11) . ?
C17 C18 1.395(4) . ?
C40 C41 1.388(5) . ?
C41 H41 0.9300 . ?
N37 H37A 0.8614 . ?
N37 H37B 0.8608 . ?
C37 H37 0.9300 . ?
C49B H49A 0.9700 . ?
C49B H49B 0.9700 . ?
C49B C50B 1.528(13) . ?
C49B C48B 1.547(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.515(5) . ?
C24 C25 1.518(5) . ?
C42 C47 1.399(5) . ?
C42 C43 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C47 C46 1.407(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 H20 0.9300 . ?
C50B H50A 0.9700 . ?
C50B H50B 0.9700 . ?
C50B C51B 1.473(15) . ?
C48B H48A 0.9700 . ?
C48B H48B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.529(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.384(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C51B C52B 1.563(18) . ?
C44 H44 0.9300 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.500(15) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.515(17) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.440(16) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.531(12) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C12 97.53(15) . . ?
C42 S2 C40 99.01(16) . . ?
C16 N1 C22 119.1(2) . . ?
C13 N1 C16 117.8(2) . . ?
C13 N1 C22 119.7(2) . . ?
C17 C16 N1 119.6(3) . . ?
C21 C16 N1 122.3(3) . . ?
C21 C16 C17 118.1(3) . . ?
H5A N5 H5B 109.3 . . ?
C2 N5 H5A 109.4 . . ?
C2 N5 H5B 109.5 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C31 C32 C27 118.8(3) . . ?
C31 C32 C33 121.2(3) . . ?
C27 C32 C33 120.0(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 120.2(3) . . ?
C1 C6 C7 121.2(3) . . ?
C6 C1 C8 120.6(3) . . ?
C6 C1 C2 122.0(2) . . ?
C2 C1 C8 117.2(2) . . ?
N3 C8 C1 177.3(3) . . ?
C32 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
N5 C2 C1 121.3(2) . . ?
N5 C2 C3 121.4(3) . . ?
C3 C2 C1 117.3(2) . . ?
N1 C13 C12 118.9(3) . . ?
C14 C13 N1 123.4(3) . . ?
C14 C13 C12 117.7(3) . . ?
C29 C28 C27 117.5(3) . . ?
N37 C28 C29 121.3(3) . . ?
N37 C28 C27 121.2(3) . . ?
C15 C10 C4 120.1(3) . . ?
C15 C10 C11 117.7(2) . . ?
C11 C10 C4 122.2(3) . . ?
C5 C4 C10 118.7(3) . . ?
C5 C4 C3 118.7(3) . . ?
C3 C4 C10 122.7(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
N17 C34 C27 178.7(3) . . ?
N2 C9 C3 177.4(3) . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 C9 117.0(2) . . ?
C4 C3 C9 121.5(2) . . ?
C41 C36 C30 121.7(3) . . ?
C37 C36 C30 120.6(3) . . ?
C37 C36 C41 117.5(3) . . ?
C31 C30 C36 118.9(3) . . ?
C31 C30 C29 118.7(3) . . ?
C29 C30 C36 122.4(3) . . ?
C13 C12 S1 119.0(2) . . ?
C11 C12 S1 120.1(2) . . ?
C11 C12 C13 120.8(3) . . ?
N1 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
N1 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C38 C39 C40 116.2(3) . . ?
N33 C39 C38 122.6(3) . . ?
N33 C39 C40 121.1(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.3 . . ?
N8 C35 C29 175.6(3) . . ?
C28 C29 C35 117.5(3) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 C35 121.0(3) . . ?
C39 N33 C47 121.9(3) . . ?
C39 N33 C48B 122.6(5) . . ?
C39 N33 C48A 113.5(5) . . ?
C47 N33 C48B 112.6(5) . . ?
C47 N33 C48A 122.0(5) . . ?
C16 C17 S1 118.7(2) . . ?
C18 C17 S1 120.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C39 C40 S2 119.8(2) . . ?
C41 C40 S2 118.1(2) . . ?
C41 C40 C39 121.5(3) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C28 N37 H37A 109.7 . . ?
C28 N37 H37B 109.0 . . ?
H37A N37 H37B 109.2 . . ?
C32 C27 C28 121.6(3) . . ?
C32 C27 C34 119.5(3) . . ?
C28 C27 C34 118.9(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
H49A C49B H49B 107.8 . . ?
C50B C49B H49A 109.1 . . ?
C50B C49B H49B 109.1 . . ?
C50B C49B C48B 112.6(7) . . ?
C48B C49B H49A 109.1 . . ?
C48B C49B H49B 109.1 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.7(3) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C47 C42 S2 120.4(3) . . ?
C43 C42 S2 118.1(3) . . ?
C43 C42 C47 121.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C42 C47 N33 121.2(3) . . ?
C42 C47 C46 117.4(3) . . ?
C46 C47 N33 121.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C49B C50B H50A 107.2 . . ?
C49B C50B H50B 107.2 . . ?
H50A C50B H50B 106.8 . . ?
C51B C50B C49B 120.6(10) . . ?
C51B C50B H50A 107.2 . . ?
C51B C50B H50B 107.2 . . ?
N33 C48B C49B 115.1(6) . . ?
N33 C48B H48A 108.5 . . ?
N33 C48B H48B 108.5 . . ?
C49B C48B H48A 108.5 . . ?
C49B C48B H48B 108.5 . . ?
H48A C48B H48B 107.5 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C24 C25 C26 112.7(4) . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C50B C51B H51A 109.2 . . ?
C50B C51B H51B 109.2 . . ?
C50B C51B C52B 112.0(10) . . ?
H51A C51B H51B 107.9 . . ?
C52B C51B H51A 109.2 . . ?
C52B C51B H51B 109.2 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C51B C52B H52A 109.5 . . ?
C51B C52B H52B 109.5 . . ?
C51B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
N33 C48A H48C 108.5 . . ?
N33 C48A H48D 108.5 . . ?
H48C C48A H48D 107.5 . . ?
C49A C48A N33 115.0(7) . . ?
C49A C48A H48C 108.5 . . ?
C49A C48A H48D 108.5 . . ?
C48A C49A H49C 109.4 . . ?
C48A C49A H49D 109.4 . . ?
C48A C49A C50A 111.1(9) . . ?
H49C C49A H49D 108.0 . . ?
C50A C49A H49C 109.4 . . ?
C50A C49A H49D 109.4 . . ?
C49A C50A H50C 109.8 . . ?
C49A C50A H50D 109.8 . . ?
H50C C50A H50D 108.2 . . ?
C51A C50A C49A 109.6(10) . . ?
C51A C50A H50C 109.8 . . ?
C51A C50A H50D 109.8 . . ?
C50A C51A H51C 109.6 . . ?
C50A C51A H51D 109.6 . . ?
C50A C51A C52A 110.4(9) . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A H51C 109.6 . . ?
C52A C51A H51D 109.6 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C17 C18 C19 178.6(3) . . . . ?
S2 C40 C41 C36 -164.5(3) . . . . ?
S2 C42 C47 N33 6.3(4) . . . . ?
S2 C42 C47 C46 -171.9(3) . . . . ?
S2 C42 C43 C44 170.0(3) . . . . ?
N1 C16 C17 S1 1.5(4) . . . . ?
N1 C16 C17 C18 179.7(3) . . . . ?
N1 C16 C21 C20 -179.3(3) . . . . ?
N1 C13 C12 S1 -5.0(4) . . . . ?
N1 C13 C12 C11 179.6(3) . . . . ?
N1 C13 C14 C15 178.8(3) . . . . ?
N1 C22 C23 C24 -51.7(4) . . . . ?
C16 N1 C13 C12 -42.3(4) . . . . ?
C16 N1 C13 C14 136.8(3) . . . . ?
C16 N1 C22 C23 142.4(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C21 C20 C19 -1.3(5) . . . . ?
N5 C2 C3 C4 177.2(3) . . . . ?
N5 C2 C3 C9 -5.8(4) . . . . ?
C15 C10 C4 C5 36.4(4) . . . . ?
C15 C10 C4 C3 -143.8(3) . . . . ?
C15 C10 C11 C12 -3.1(4) . . . . ?
C5 C6 C1 C8 176.6(3) . . . . ?
C5 C6 C1 C2 0.1(4) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C5 C4 C3 C9 -175.2(3) . . . . ?
C32 C31 C30 C36 178.2(3) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C6 C5 C4 C10 -178.8(3) . . . . ?
C6 C5 C4 C3 1.4(4) . . . . ?
C6 C1 C2 N5 -178.1(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C1 C2 C3 C4 -3.6(4) . . . . ?
C1 C2 C3 C9 173.3(3) . . . . ?
C8 C1 C2 N5 5.3(4) . . . . ?
C8 C1 C2 C3 -173.9(3) . . . . ?
C31 C32 C27 C28 -1.2(4) . . . . ?
C31 C32 C27 C34 178.4(3) . . . . ?
C31 C30 C29 C28 0.8(4) . . . . ?
C31 C30 C29 C35 -177.2(3) . . . . ?
C13 N1 C16 C17 44.6(4) . . . . ?
C13 N1 C16 C21 -133.8(3) . . . . ?
C13 N1 C22 C23 -59.0(4) . . . . ?
C10 C15 C14 C13 1.1(4) . . . . ?
C10 C4 C3 C2 -178.2(3) . . . . ?
C10 C4 C3 C9 5.0(4) . . . . ?
C10 C11 C12 S1 -173.2(2) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C4 C10 C11 C12 174.1(3) . . . . ?
C11 C10 C4 C5 -140.7(3) . . . . ?
C11 C10 C4 C3 39.1(4) . . . . ?
C36 C30 C29 C28 -177.6(3) . . . . ?
C36 C30 C29 C35 4.3(4) . . . . ?
C30 C36 C41 C40 174.3(3) . . . . ?
C30 C36 C37 C38 -179.4(3) . . . . ?
C12 S1 C17 C16 -37.2(3) . . . . ?
C12 S1 C17 C18 144.6(3) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C22 N1 C16 C17 -156.4(3) . . . . ?
C22 N1 C16 C21 25.2(4) . . . . ?
C22 N1 C13 C12 158.9(3) . . . . ?
C22 N1 C13 C14 -22.0(4) . . . . ?
C14 C15 C10 C4 -175.8(3) . . . . ?
C14 C15 C10 C11 1.4(4) . . . . ?
C14 C13 C12 S1 175.8(2) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C39 C38 C37 C36 4.0(5) . . . . ?
C39 N33 C47 C42 27.7(5) . . . . ?
C39 N33 C47 C46 -154.2(3) . . . . ?
C39 N33 C48B C49B 75.6(9) . . . . ?
C39 N33 C48A C49A 82.1(9) . . . . ?
C39 C40 C41 C36 6.3(5) . . . . ?
C38 C39 N33 C47 159.5(3) . . . . ?
C38 C39 N33 C48B 0.3(6) . . . . ?
C38 C39 N33 C48A -2.5(6) . . . . ?
C38 C39 C40 S2 163.7(2) . . . . ?
C38 C39 C40 C41 -6.9(5) . . . . ?
C29 C28 C27 C32 1.7(4) . . . . ?
C29 C28 C27 C34 -177.9(3) . . . . ?
N33 C39 C38 C37 178.6(3) . . . . ?
N33 C39 C40 S2 -13.2(4) . . . . ?
N33 C39 C40 C41 176.3(3) . . . . ?
N33 C47 C46 C45 -176.4(3) . . . . ?
N33 C48A C49A C50A 164.6(9) . . . . ?
C17 S1 C12 C13 39.2(3) . . . . ?
C17 S1 C12 C11 -145.4(3) . . . . ?
C17 C16 C21 C20 2.3(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C40 S2 C42 C47 -33.4(3) . . . . ?
C40 S2 C42 C43 153.6(3) . . . . ?
C40 C39 C38 C37 1.9(5) . . . . ?
C40 C39 N33 C47 -23.9(5) . . . . ?
C40 C39 N33 C48B 176.9(5) . . . . ?
C40 C39 N33 C48A 174.1(5) . . . . ?
C41 C36 C30 C31 -127.4(3) . . . . ?
C41 C36 C30 C29 51.0(4) . . . . ?
C41 C36 C37 C38 -4.8(4) . . . . ?
N37 C28 C29 C30 -179.7(3) . . . . ?
N37 C28 C29 C35 -1.6(4) . . . . ?
N37 C28 C27 C32 179.9(3) . . . . ?
N37 C28 C27 C34 0.3(4) . . . . ?
C27 C32 C31 C30 0.6(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C27 C28 C29 C35 176.6(3) . . . . ?
C37 C36 C30 C31 47.0(4) . . . . ?
C37 C36 C30 C29 -134.6(3) . . . . ?
C37 C36 C41 C40 -0.3(5) . . . . ?
C49B C50B C51B C52B 173.8(9) . . . . ?
C21 C16 C17 S1 179.9(2) . . . . ?
C21 C16 C17 C18 -1.9(5) . . . . ?
C7 C6 C1 C8 -3.5(4) . . . . ?
C7 C6 C1 C2 180.0(3) . . . . ?
C42 S2 C40 C39 36.7(3) . . . . ?
C42 S2 C40 C41 -152.3(3) . . . . ?
C42 C47 C46 C45 1.8(5) . . . . ?
C42 C43 C44 C45 2.1(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C47 N33 C48B C49B -85.3(8) . . . . ?
C47 N33 C48A C49A -79.9(9) . . . . ?
C47 C42 C43 C44 -3.0(5) . . . . ?
C47 C46 C45 C44 -2.6(5) . . . . ?
C43 C42 C47 N33 179.2(3) . . . . ?
C43 C42 C47 C46 1.0(5) . . . . ?
C46 C45 C44 C43 0.6(6) . . . . ?
C33 C32 C31 C30 -179.0(3) . . . . ?
C33 C32 C27 C28 178.3(3) . . . . ?
C33 C32 C27 C34 -2.1(4) . . . . ?
C50B C49B C48B N33 175.9(8) . . . . ?
C48B N33 C47 C42 -171.2(4) . . . . ?
C48B N33 C47 C46 6.9(5) . . . . ?
C48B C49B C50B C51B 59.9(12) . . . . ?
C23 C24 C25 C26 -175.8(3) . . . . ?
C25 C24 C23 C22 -177.6(3) . . . . ?
C48A N33 C47 C42 -171.8(5) . . . . ?
C48A N33 C47 C46 6.4(6) . . . . ?
C48A C49A C50A C51A 64.0(13) . . . . ?
C49A C50A C51A C52A 172.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.655
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5140 8934 16909 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4860 0 16909 nmt -0.9994 0.0004 -0.0008 -0.0005 -0.9999 0.0009 0.5579
0.1860 1.0007

_twin_special_details            
;
Component 2 rotated by -179.9674° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.27 0.09 0.96] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_517_sb-an-cnc
_database_code_depnum_ccdc_archive 'CCDC 2041742'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad
India
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.55(C23 H15 N3)'
_chemical_formula_sum            'C11 H10 N O'
_chemical_formula_weight         172.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6645(4)
_cell_length_b                   11.3340(2)
_cell_length_c                   18.9113(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1920(10)
_cell_angle_gamma                90
_cell_volume                     6785.52(16)
_cell_formula_units_Z            29
_cell_measurement_reflns_used    13307
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.2600
_cell_measurement_theta_min      4.6520
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.646
_diffrn_reflns_theta_min         4.143
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  60.00   0.50    7.63    --    0.00  57.00 120.00  166
  2  ω    -88.00  19.00   0.50    7.63    --    0.00 -37.00-120.00  214
  3  ω     -6.00  19.00   0.50    7.63    --    0.00 -77.00 120.00   50
  4  ω     18.00  89.00   0.50   30.54    --  107.20 -61.00 150.00  142
  5  ω    121.00 166.00   0.50   30.54    --  107.20  30.00 -60.00   90
  6  ω     59.00 107.00   0.50   30.54    --  107.20 -82.00   0.00   96
  7  ω     80.00 137.00   0.50   30.54    --  107.20 -77.00 -60.00  114
  8  ω     83.00 162.00   0.50   30.54    --  107.20  61.00  30.00  158
  9  ω     19.00  79.00   0.50   30.54    --  107.20 -82.00 150.00  120
 10  ω     89.00 115.00   0.50   30.54    --  107.20 -82.00 150.00   52
 11  ω     99.00 139.00   0.50   30.54    --  107.20 -82.00 120.00   80
 12  ω     84.00 192.00   0.50   30.54    --  107.20  61.00-120.00  216
 13  ω     18.00 133.00   0.50   30.54    --  107.20 -82.00  90.00  230
 14  ω     80.00 110.00   0.50   30.54    --  107.20 -82.00  30.00   60
 15  ω    101.00 177.00   0.50   30.54    --  107.20  45.00 -90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245354000
_diffrn_orient_matrix_UB_12      0.1173316000
_diffrn_orient_matrix_UB_13      -0.0025377000
_diffrn_orient_matrix_UB_21      -0.0419991000
_diffrn_orient_matrix_UB_22      -0.0686076000
_diffrn_orient_matrix_UB_23      -0.0022382000
_diffrn_orient_matrix_UB_31      -0.0009079000
_diffrn_orient_matrix_UB_32      0.0018161000
_diffrn_orient_matrix_UB_33      0.0814289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6054
_reflns_number_total             7169
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (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         0.742
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.062
_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)+(0.0713P)²+4.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N001(H00A,H00B), N002(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01J), C01C(H01C), C01E(H01K),
 C01F(H01F), C01G(H01G)
2.c Idealised Me refined as rotating group:
 C01A(H01E,H01H,H01I), C01D(H01A,H01B,H01D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.55964(4) 0.34363(11) 0.52407(7) 0.0234(3) Uani 1 1 d . . . . .
H00A H 0.550990 0.368377 0.483290 0.028 Uiso 1 1 d GR . . . .
H00B H 0.539920 0.352516 0.554200 0.028 Uiso 1 1 d GR . . . .
N002 N 0.57030(4) 0.65178(11) 0.25996(6) 0.0230(3) Uani 1 1 d . . . . .
H00C H 0.569185 0.683346 0.218588 0.028 Uiso 1 1 d GR . . . .
H00D H 0.546920 0.664528 0.281023 0.028 Uiso 1 1 d GR . . . .
N003 N 0.63973(4) 0.35424(11) 0.40456(7) 0.0264(3) Uani 1 1 d . . . . .
N004 N 0.49619(4) 0.52175(11) 0.37833(7) 0.0259(3) Uani 1 1 d . . . . .
N005 N 0.64714(4) 0.64493(12) 0.13503(7) 0.0289(3) Uani 1 1 d . . . . .
N006 N 0.48966(4) 0.20329(12) 0.64220(7) 0.0305(3) Uani 1 1 d . . . . .
C007 C 0.68353(4) 0.26958(11) 0.17900(7) 0.0182(3) Uani 1 1 d . . . . .
C008 C 0.57635(4) 0.53397(12) 0.25322(7) 0.0183(3) Uani 1 1 d . . . . .
C009 C 0.63849(4) -0.01071(11) 0.35223(7) 0.0184(3) Uani 1 1 d . . . . .
C00A C 0.66716(4) 0.26352(12) 0.03116(7) 0.0197(3) Uani 1 1 d . . . . .
C00B C 0.55262(4) 0.45097(12) 0.29138(7) 0.0186(3) Uani 1 1 d . . . . .
C00C C 0.60250(4) 0.18971(12) 0.47469(7) 0.0184(3) Uani 1 1 d . . . . .
C00D C 0.60700(4) 0.48827(12) 0.20682(7) 0.0185(3) Uani 1 1 d . . . . .
C00E C 0.64762(4) 0.03388(12) 0.42039(7) 0.0183(3) Uani 1 1 d . . . . .
C00F C 0.67268(4) -0.04536(12) 0.30779(7) 0.0199(3) Uani 1 1 d . . . . .
C00G C 0.68956(4) 0.04333(12) 0.44601(7) 0.0194(3) Uani 1 1 d . . . . .
C00H C 0.63693(4) 0.31582(12) 0.07760(7) 0.0187(3) Uani 1 1 d . . . . .
C00I C 0.62438(4) 0.27833(12) 0.43535(7) 0.0196(3) Uani 1 1 d . . . . .
C00J C 0.64584(4) 0.31825(11) 0.15094(7) 0.0178(3) Uani 1 1 d . . . . .
C00K C 0.58945(4) 0.28831(12) 0.23880(7) 0.0198(3) Uani 1 1 d . . . . .
H00K H 0.593928 0.207575 0.234348 0.024 Uiso 1 1 calc R . . . .
C00L C 0.54775(4) 0.13889(12) 0.55620(7) 0.0191(3) Uani 1 1 d . . . . .
C00M C 0.72318(4) 0.00247(12) 0.40214(7) 0.0199(3) Uani 1 1 d . . . . .
C00N C 0.61369(4) 0.36661(12) 0.19993(7) 0.0180(3) Uani 1 1 d . . . . .
C00O C 0.56978(4) 0.22771(12) 0.51945(7) 0.0183(3) Uani 1 1 d . . . . .
C00P C 0.71401(4) -0.04051(12) 0.33453(7) 0.0212(3) Uani 1 1 d . . . . .
H00P H 0.735965 -0.066565 0.306588 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.63032(4) 0.57216(12) 0.16600(7) 0.0209(3) Uani 1 1 d . . . . .
C00R C 0.52127(4) 0.49129(12) 0.33917(7) 0.0204(3) Uani 1 1 d . . . . .
C00S C 0.59635(4) -0.02354(12) 0.32465(7) 0.0214(3) Uani 1 1 d . . . . .
H00S H 0.573671 -0.006567 0.353428 0.026 Uiso 1 1 calc R . . . .
C00T C 0.71264(4) 0.21342(12) 0.13214(7) 0.0198(3) Uani 1 1 d . . . . .
C00U C 0.55864(4) 0.32904(12) 0.28420(7) 0.0191(3) Uani 1 1 d . . . . .
C00V C 0.61242(4) 0.07028(12) 0.46693(7) 0.0188(3) Uani 1 1 d . . . . .
C00W C 0.69472(4) 0.27466(12) 0.25279(7) 0.0212(3) Uani 1 1 d . . . . .
H00W H 0.676725 0.311954 0.283972 0.025 Uiso 1 1 calc R . . . .
C00X C 0.70376(4) 0.21231(12) 0.05962(7) 0.0209(3) Uani 1 1 d . . . . .
H00X H 0.722738 0.176517 0.029469 0.025 Uiso 1 1 calc R . . . .
C00Y C 0.58941(4) -0.01433(12) 0.50352(7) 0.0215(3) Uani 1 1 d . . . . .
H00Y H 0.595764 -0.093861 0.497955 0.026 Uiso 1 1 calc R . . . .
C00Z C 0.59859(4) 0.36140(12) 0.04684(8) 0.0219(3) Uani 1 1 d . . . . .
H00Z H 0.578182 0.393044 0.075980 0.026 Uiso 1 1 calc R . . . .
C010 C 0.70041(5) 0.08994(13) 0.51431(8) 0.0241(3) Uani 1 1 d . . . . .
H010 H 0.679216 0.117202 0.543447 0.029 Uiso 1 1 calc R . . . .
C011 C 0.65850(5) 0.26468(13) -0.04333(7) 0.0239(3) Uani 1 1 d . . . . .
H011 H 0.678099 0.232624 -0.073830 0.029 Uiso 1 1 calc R . . . .
C012 C 0.51520(4) 0.17393(12) 0.60356(7) 0.0222(3) Uani 1 1 d . . . . .
C013 C 0.75032(4) 0.16126(13) 0.16160(8) 0.0240(3) Uani 1 1 d . . . . .
H013 H 0.768832 0.122487 0.131953 0.029 Uiso 1 1 calc R . . . .
C014 C 0.55720(4) 0.01864(13) 0.54806(7) 0.0206(3) Uani 1 1 d . . . . .
C015 C 0.76570(4) 0.00871(13) 0.42904(8) 0.0253(3) Uani 1 1 d . . . . .
H015 H 0.787627 -0.018354 0.401379 0.030 Uiso 1 1 calc R . . . .
C016 C 0.66334(5) -0.08304(13) 0.23707(8) 0.0254(3) Uani 1 1 d . . . . .
H016 H 0.685332 -0.104017 0.207749 0.031 Uiso 1 1 calc R . . . .
C017 C 0.73126(5) 0.22573(13) 0.27781(8) 0.0243(3) Uani 1 1 d . . . . .
H017 H 0.737983 0.230414 0.325837 0.029 Uiso 1 1 calc R . . . .
C018 C 0.59154(5) 0.35913(13) -0.02449(8) 0.0265(3) Uani 1 1 d . . . . .
H018 H 0.566388 0.388970 -0.043396 0.032 Uiso 1 1 calc R . . . .
C019 C 0.58885(5) -0.06023(13) 0.25690(8) 0.0253(3) Uani 1 1 d . . . . .
H019 H 0.561182 -0.066693 0.239852 0.030 Uiso 1 1 calc R . . . .
C01A C 0.53216(4) 0.24510(13) 0.32576(8) 0.0233(3) Uani 1 1 d . . . . .
H01E H 0.539801 0.250805 0.375028 0.035 Uiso 1 1 calc GR . . . .
H01H H 0.536893 0.165974 0.309634 0.035 Uiso 1 1 calc GR . . . .
H01I H 0.502860 0.264837 0.319181 0.035 Uiso 1 1 calc GR . . . .
C01B C 0.75943(5) 0.16738(13) 0.23156(8) 0.0263(3) Uani 1 1 d . . . . .
H01J H 0.784127 0.133446 0.249599 0.032 Uiso 1 1 calc R . . . .
C01C C 0.62287(5) -0.08875(13) 0.21194(8) 0.0274(3) Uani 1 1 d . . . . .
H01C H 0.617400 -0.111306 0.165364 0.033 Uiso 1 1 calc R . . . .
C01D C 0.53303(5) -0.07344(13) 0.58771(8) 0.0259(3) Uani 1 1 d . . . . .
H01A H 0.539409 -0.066625 0.637388 0.039 Uiso 1 1 calc GR . . . .
H01B H 0.540961 -0.150465 0.571562 0.039 Uiso 1 1 calc GR . . . .
H01D H 0.503292 -0.062016 0.579485 0.039 Uiso 1 1 calc GR . . . .
C01E C 0.62228(5) 0.31158(13) -0.07030(8) 0.0276(3) Uani 1 1 d . . . . .
H01K H 0.617475 0.312703 -0.118976 0.033 Uiso 1 1 calc R . . . .
C01F C 0.77453(5) 0.05329(14) 0.49397(9) 0.0299(3) Uani 1 1 d . . . . .
H01F H 0.802364 0.056840 0.510518 0.036 Uiso 1 1 calc R . . . .
C01G C 0.74138(5) 0.09480(14) 0.53706(8) 0.0292(3) Uani 1 1 d . . . . .
H01G H 0.747832 0.125765 0.581530 0.035 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 H00A 0.8600 . ?
N001 H00B 0.8600 . ?
N001 C00O 1.3558(18) . ?
N002 H00C 0.8604 . ?
N002 H00D 0.8601 . ?
N002 C008 1.3553(18) . ?
N003 C00I 1.1521(19) . ?
N004 C00R 1.1502(18) . ?
N005 C00Q 1.1489(19) . ?
N006 C012 1.1504(19) . ?
C007 C00J 1.4085(19) . ?
C007 C00T 1.4401(18) . ?
C007 C00W 1.4338(19) . ?
C008 C00B 1.4117(18) . ?
C008 C00D 1.4197(17) . ?
C009 C00E 1.4089(19) . ?
C009 C00F 1.4388(18) . ?
C009 C00S 1.4302(19) . ?
C00A C00H 1.4403(18) . ?
C00A C00X 1.394(2) . ?
C00A C011 1.4295(19) . ?
C00B C00R 1.4312(18) . ?
C00B C00U 1.4020(19) . ?
C00C C00I 1.4365(18) . ?
C00C C00O 1.4184(17) . ?
C00C C00V 1.3980(19) . ?
C00D C00N 1.4016(19) . ?
C00D C00Q 1.4384(18) . ?
C00E C00G 1.4080(19) . ?
C00E C00V 1.4926(17) . ?
C00F C00P 1.394(2) . ?
C00F C016 1.429(2) . ?
C00G C00M 1.4398(18) . ?
C00G C010 1.431(2) . ?
C00H C00J 1.4099(19) . ?
C00H C00Z 1.4317(19) . ?
C00J C00N 1.4946(17) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.3931(18) . ?
C00K C00U 1.3919(18) . ?
C00L C00O 1.4153(18) . ?
C00L C012 1.4355(18) . ?
C00L C014 1.4046(19) . ?
C00M C00P 1.393(2) . ?
C00M C015 1.4311(19) . ?
C00P H00P 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C019 1.363(2) . ?
C00T C00X 1.3944(19) . ?
C00T C013 1.4337(19) . ?
C00U C01A 1.5009(18) . ?
C00V C00Y 1.3965(19) . ?
C00W H00W 0.9300 . ?
C00W C017 1.359(2) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.3875(18) . ?
C00Z H00Z 0.9300 . ?
C00Z C018 1.363(2) . ?
C010 H010 0.9300 . ?
C010 C01G 1.359(2) . ?
C011 H011 0.9300 . ?
C011 C01E 1.354(2) . ?
C013 H013 0.9300 . ?
C013 C01B 1.350(2) . ?
C014 C01D 1.5036(19) . ?
C015 H015 0.9300 . ?
C015 C01F 1.352(2) . ?
C016 H016 0.9300 . ?
C016 C01C 1.359(2) . ?
C017 H017 0.9300 . ?
C017 C01B 1.425(2) . ?
C018 H018 0.9300 . ?
C018 C01E 1.422(2) . ?
C019 H019 0.9300 . ?
C019 C01C 1.423(2) . ?
C01A H01E 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B H01J 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01A 0.9600 . ?
C01D H01B 0.9600 . ?
C01D H01D 0.9600 . ?
C01E H01K 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01G 1.422(2) . ?
C01G H01G 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 N001 H00B 109.5 . . ?
C00O N001 H00A 109.3 . . ?
C00O N001 H00B 109.4 . . ?
H00C N002 H00D 109.4 . . ?
C008 N002 H00C 109.1 . . ?
C008 N002 H00D 109.5 . . ?
C00J C007 C00T 119.30(12) . . ?
C00J C007 C00W 122.76(12) . . ?
C00W C007 C00T 117.93(12) . . ?
N002 C008 C00B 122.05(12) . . ?
N002 C008 C00D 121.16(12) . . ?
C00B C008 C00D 116.79(12) . . ?
C00E C009 C00F 119.33(12) . . ?
C00E C009 C00S 122.83(12) . . ?
C00S C009 C00F 117.84(12) . . ?
C00X C00A C00H 119.58(12) . . ?
C00X C00A C011 121.68(13) . . ?
C011 C00A C00H 118.73(13) . . ?
C008 C00B C00R 119.58(12) . . ?
C00U C00B C008 122.18(12) . . ?
C00U C00B C00R 118.25(12) . . ?
C00O C00C C00I 117.57(12) . . ?
C00V C00C C00I 120.72(12) . . ?
C00V C00C C00O 121.68(12) . . ?
C008 C00D C00Q 117.11(12) . . ?
C00N C00D C008 121.54(12) . . ?
C00N C00D C00Q 121.34(12) . . ?
C009 C00E C00V 119.82(12) . . ?
C00G C00E C009 121.07(12) . . ?
C00G C00E C00V 119.11(12) . . ?
C00P C00F C009 119.30(12) . . ?
C00P C00F C016 121.71(13) . . ?
C016 C00F C009 119.00(13) . . ?
C00E C00G C00M 118.73(12) . . ?
C00E C00G C010 123.08(12) . . ?
C010 C00G C00M 118.18(12) . . ?
C00J C00H C00A 119.09(12) . . ?
C00J C00H C00Z 122.91(12) . . ?
C00Z C00H C00A 118.00(12) . . ?
N003 C00I C00C 175.53(15) . . ?
C007 C00J C00H 120.90(12) . . ?
C007 C00J C00N 119.53(12) . . ?
C00H C00J C00N 119.47(12) . . ?
C00N C00K H00K 119.5 . . ?
C00U C00K H00K 119.5 . . ?
C00U C00K C00N 121.01(13) . . ?
C00O C00L C012 118.50(12) . . ?
C014 C00L C00O 121.87(12) . . ?
C014 C00L C012 119.62(12) . . ?
C00P C00M C00G 119.92(12) . . ?
C00P C00M C015 121.34(13) . . ?
C015 C00M C00G 118.73(13) . . ?
C00D C00N C00J 121.64(12) . . ?
C00K C00N C00D 119.45(12) . . ?
C00K C00N C00J 118.90(12) . . ?
N001 C00O C00C 120.64(12) . . ?
N001 C00O C00L 122.53(12) . . ?
C00L C00O C00C 116.79(12) . . ?
C00F C00P H00P 119.2 . . ?
C00M C00P C00F 121.51(12) . . ?
C00M C00P H00P 119.2 . . ?
N005 C00Q C00D 175.38(15) . . ?
N004 C00R C00B 178.68(16) . . ?
C009 C00S H00S 119.4 . . ?
C019 C00S C009 121.11(13) . . ?
C019 C00S H00S 119.4 . . ?
C00X C00T C007 119.39(12) . . ?
C00X C00T C013 121.84(13) . . ?
C013 C00T C007 118.76(13) . . ?
C00B C00U C01A 119.71(12) . . ?
C00K C00U C00B 119.02(12) . . ?
C00K C00U C01A 121.27(13) . . ?
C00C C00V C00E 120.11(12) . . ?
C00Y C00V C00C 119.48(12) . . ?
C00Y C00V C00E 120.40(12) . . ?
C007 C00W H00W 119.5 . . ?
C017 C00W C007 120.91(13) . . ?
C017 C00W H00W 119.5 . . ?
C00A C00X C00T 121.66(12) . . ?
C00A C00X H00X 119.2 . . ?
C00T C00X H00X 119.2 . . ?
C00V C00Y H00Y 119.5 . . ?
C014 C00Y C00V 120.90(13) . . ?
C014 C00Y H00Y 119.5 . . ?
C00H C00Z H00Z 119.5 . . ?
C018 C00Z C00H 121.03(13) . . ?
C018 C00Z H00Z 119.5 . . ?
C00G C010 H010 119.7 . . ?
C01G C010 C00G 120.70(13) . . ?
C01G C010 H010 119.7 . . ?
C00A C011 H011 119.4 . . ?
C01E C011 C00A 121.23(13) . . ?
C01E C011 H011 119.4 . . ?
N006 C012 C00L 178.72(16) . . ?
C00T C013 H013 119.4 . . ?
C01B C013 C00T 121.25(13) . . ?
C01B C013 H013 119.4 . . ?
C00L C014 C01D 120.47(12) . . ?
C00Y C014 C00L 119.27(13) . . ?
C00Y C014 C01D 120.27(13) . . ?
C00M C015 H015 119.4 . . ?
C01F C015 C00M 121.11(13) . . ?
C01F C015 H015 119.4 . . ?
C00F C016 H016 119.4 . . ?
C01C C016 C00F 121.11(13) . . ?
C01C C016 H016 119.4 . . ?
C00W C017 H017 119.5 . . ?
C00W C017 C01B 120.99(13) . . ?
C01B C017 H017 119.5 . . ?
C00Z C018 H018 119.7 . . ?
C00Z C018 C01E 120.66(14) . . ?
C01E C018 H018 119.7 . . ?
C00S C019 H019 119.6 . . ?
C00S C019 C01C 120.76(14) . . ?
C01C C019 H019 119.6 . . ?
C00U C01A H01E 109.5 . . ?
C00U C01A H01H 109.5 . . ?
C00U C01A H01I 109.5 . . ?
H01E C01A H01H 109.5 . . ?
H01E C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C013 C01B C017 120.11(13) . . ?
C013 C01B H01J 119.9 . . ?
C017 C01B H01J 119.9 . . ?
C016 C01C C019 120.02(13) . . ?
C016 C01C H01C 120.0 . . ?
C019 C01C H01C 120.0 . . ?
C014 C01D H01A 109.5 . . ?
C014 C01D H01B 109.5 . . ?
C014 C01D H01D 109.5 . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01D 109.5 . . ?
H01B C01D H01D 109.5 . . ?
C011 C01E C018 120.28(13) . . ?
C011 C01E H01K 119.9 . . ?
C018 C01E H01K 119.9 . . ?
C015 C01F H01F 119.9 . . ?
C015 C01F C01G 120.20(14) . . ?
C01G C01F H01F 119.9 . . ?
C010 C01G C01F 121.07(14) . . ?
C010 C01G H01G 119.5 . . ?
C01F C01G H01G 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.732
