# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pp-czpycho_auto
_database_code_depnum_ccdc_archive 'CCDC 2248100'
loop_
_audit_author_name
_audit_author_address
'Pradip Pattanayak'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H31 N3 O'
_chemical_formula_sum            'C53 H31 N3 O'
_chemical_formula_weight         725.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.35560(10)
_cell_length_b                   13.3013(2)
_cell_length_c                   15.9023(2)
_cell_angle_alpha                70.3540(10)
_cell_angle_beta                 89.5010(10)
_cell_angle_gamma                77.8060(10)
_cell_volume                     1817.49(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13237
_cell_measurement_temperature    295.1(3)
_cell_measurement_theta_max      68.0940
_cell_measurement_theta_min      2.9500
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22158
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   1.00   0.50    0.20    --  -40.33 108.00  46.00  164
  2  ω     21.00  81.00   0.50    0.20    --   40.33-108.00 -51.00  120
  3  ω   -152.00 -82.00   0.50    0.75    --  -82.50-108.00 -51.00  140
  4  ω    -83.00 -13.00   0.50    0.75    --  -82.50 108.00  46.00  140
  5  ω     27.00 108.00   0.50    0.75    --   96.67-108.00 -51.00  162
  6  ω    103.00 166.00   0.50    0.75    --   96.67 108.00  46.00  126
  7  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00  90.00  172
  8  ω   -108.00 -15.00   0.50    0.20    --  -40.33 -71.00 -32.24  186
  9  ω    -67.00  28.00   0.50    0.20    --  -40.33  77.00-150.00  190
 10  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -30.00  122
 11  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00 -90.00  138
 12  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00-150.00  122
 13  ω     41.00  99.00   0.50    0.20    --   40.33-138.00-180.00  116
 14  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00   0.00  138
 15  ω     25.00 107.00   0.50    0.20    --   40.33  38.00   0.00  164
 16  ω      8.00  35.00   0.50    0.20    --   40.33  93.00 111.46   54
 17  ω      9.00  43.00   0.50    0.20    --   40.33  89.00 -96.24   68
 18  ω     18.00  79.00   0.50    0.20    --   40.33-104.00-180.00  122
 19  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00  30.00  122
 20  ω    -56.00 -16.00   0.50    0.75    --  -82.50  50.00 -90.00   80
 21  ω    -47.00 -15.00   0.50    0.75    --  -82.50  42.00 -30.00   64
 22  ω    -56.00 -16.00   0.50    0.75    --  -82.50  50.00   0.00   80
 23  ω    -47.00 -15.00   0.50    0.75    --  -82.50  42.00-180.00   64
 24  ω    -47.00 -15.00   0.50    0.75    --  -82.50  42.00  90.00   64
 25  ω   -150.00 -69.00   0.50    0.75    --  -82.50 -33.00-180.00  162
 26  ω    -47.00 -15.00   0.50    0.75    --  -82.50  42.00-150.00   64
 27  ω     83.00 164.00   0.50    0.75    --   96.67  33.00 150.00  162
 28  ω     29.00  68.00   0.50    0.75    --   96.67 -59.00 150.00   78
 29  ω     44.00 127.00   0.50    0.75    --   96.67-145.00 150.00  166
 30  ω     30.00  57.00   0.50    0.75    --   96.67 -50.00-180.00   54
 31  ω     30.00  57.00   0.50    0.75    --   96.67 -50.00 -30.00   54
 32  ω     29.00  83.00   0.50    0.75    --   96.67 -68.00 -60.00  108
 33  ω     70.00 165.00   0.50    0.75    --   96.67  77.00  90.00  190
 34  ω     29.00  83.00   0.50    0.75    --   96.67 -68.00-120.00  108
 35  ω     83.00 164.00   0.50    0.75    --   96.67  33.00   0.00  162
 36  ω     31.00  83.00   0.50    0.75    --   96.67 -68.00-180.00  104
 37  ω    134.00 160.00   0.50    0.75    --   96.67  33.00 -30.00   52
 38  ω     30.00 105.00   0.50    0.75    --   96.67-117.00  60.00  150
 39  ω     38.00  65.00   0.50    0.75    --   96.67 -77.00 120.00   54
 40  ω     84.00 126.00   0.50    0.75    --   96.67  33.00 -30.00   84
 41  ω     29.00  78.00   0.50    0.75    --   96.67 -68.00  30.00   98
 42  ω     74.00 109.00   0.50    0.75    --   96.67-117.00 -90.00   70
 43  ω     24.00  96.00   0.50    0.75    --   96.67 -96.00-180.00  144
 44  ω    101.00 139.00   0.50    0.75    --   96.67 117.00  30.00   76
 45  ω     33.00  65.00   0.50    0.75    --   96.67-117.00 -90.00   64
 46  ω     79.00 162.00   0.50    0.75    --   96.67  50.00  30.00  166
 47  ω     32.00  76.00   0.50    0.75    --   96.67 -77.00 -60.00   88
 48  ω     44.00 108.00   0.50    0.75    --   96.67-117.00-180.00  128
 49  ω     52.00  79.00   0.50    0.75    --   96.67-145.00  60.00   54
 50  ω     85.00 127.00   0.50    0.75    --   96.67-145.00  60.00   84
 51  ω    136.00 164.00   0.50    0.75    --   96.67 145.00-180.00   56
 52  ω     95.00 123.00   0.50    0.75    --   96.67 145.00-180.00   56
 53  ω     91.00 155.00   0.50    0.75    --   96.67  33.00-150.00  128
 54  ω     30.00  56.00   0.50    0.75    --   96.67 -96.00-120.00   52
 55  ω     78.00 104.00   0.50    0.75    --   96.67 -96.00-120.00   52
 56  ω     83.00 164.00   0.50    0.75    --   96.67  33.00  90.00  162
 57  ω     44.00 127.00   0.50    0.75    --   96.67-145.00-180.00  166
 58  ω     30.00  57.00   0.50    0.75    --   96.67 -50.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0454242000
_diffrn_orient_matrix_UB_12      -0.0329180000
_diffrn_orient_matrix_UB_13      0.1001569000
_diffrn_orient_matrix_UB_21      0.1016684000
_diffrn_orient_matrix_UB_22      -0.1061070000
_diffrn_orient_matrix_UB_23      -0.0028179000
_diffrn_orient_matrix_UB_31      0.1269355000
_diffrn_orient_matrix_UB_32      0.0596625000
_diffrn_orient_matrix_UB_33      -0.0243013000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5491
_reflns_number_total             6592
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.053
_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)+(0.0736P)²+0.2051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1322
_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:
 C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00T(H00T),
 C00U(H00U), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L)
;
_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 0.83891(12) 0.28686(9) 0.75479(7) 0.0464(3) Uani 1 1 d . . . . .
N002 N 0.17034(12) 0.86447(10) 0.48341(8) 0.0514(3) Uani 1 1 d . . . . .
N003 N 0.21006(13) 0.67023(10) 0.80301(8) 0.0521(3) Uani 1 1 d . . . . .
O004 O 0.93757(14) 0.44268(10) 0.42563(8) 0.0763(4) Uani 1 1 d . . . . .
C005 C 0.57392(13) 0.54261(10) 0.61539(8) 0.0387(3) Uani 1 1 d . . . . .
C006 C 0.63196(14) 0.55840(10) 0.52980(8) 0.0403(3) Uani 1 1 d . . . . .
C007 C 0.44524(14) 0.61747(10) 0.62461(8) 0.0401(3) Uani 1 1 d . . . . .
C008 C 0.64279(14) 0.45291(10) 0.69176(8) 0.0410(3) Uani 1 1 d . . . . .
C009 C 0.76832(14) 0.37989(10) 0.68060(9) 0.0428(3) Uani 1 1 d . . . . .
C00A C 0.37336(14) 0.70500(10) 0.54795(9) 0.0417(3) Uani 1 1 d . . . . .
C00B C 0.55391(15) 0.64650(11) 0.45440(9) 0.0441(3) Uani 1 1 d . . . . .
H00B H 0.589190 0.656430 0.397986 0.053 Uiso 1 1 calc R U . . .
C00C C 0.38930(14) 0.60234(11) 0.71065(9) 0.0436(3) Uani 1 1 d . . . . .
C00D C 0.79007(15) 0.18952(11) 0.79061(9) 0.0457(3) Uani 1 1 d . . . . .
C00E C 0.43116(15) 0.71527(11) 0.46277(9) 0.0453(3) Uani 1 1 d . . . . .
H00E H 0.382872 0.770705 0.412007 0.054 Uiso 1 1 calc R U . . .
C00F C 0.46302(15) 0.51231(12) 0.78587(9) 0.0473(3) Uani 1 1 d . . . . .
H00F H 0.427490 0.502768 0.842195 0.057 Uiso 1 1 calc R U . . .
C00G C 0.58302(15) 0.44088(11) 0.77697(9) 0.0462(3) Uani 1 1 d . . . . .
H00G H 0.627838 0.382672 0.827132 0.055 Uiso 1 1 calc R U . . .
C00H C 0.82624(14) 0.39732(11) 0.59804(9) 0.0453(3) Uani 1 1 d . . . . .
H00H H 0.910519 0.349112 0.592382 0.054 Uiso 1 1 calc R U . . .
C00I C 0.76131(14) 0.48528(11) 0.52328(9) 0.0435(3) Uani 1 1 d . . . . .
C00J C 0.24589(15) 0.77655(11) 0.55870(9) 0.0461(3) Uani 1 1 d . . . . .
C00K C 0.98553(14) 0.26694(12) 0.78428(9) 0.0472(3) Uani 1 1 d . . . . .
C00L C 0.90590(16) 0.10833(11) 0.84519(9) 0.0501(3) Uani 1 1 d . . . . .
C00M C 0.26887(16) 0.71152(12) 0.86163(9) 0.0516(3) Uani 1 1 d . . . . .
C00N C 0.26276(15) 0.67730(12) 0.71735(9) 0.0470(3) Uani 1 1 d . . . . .
C00O C 1.02996(16) 0.15765(12) 0.84105(9) 0.0512(3) Uani 1 1 d . . . . .
C00P C 0.07790(16) 0.64477(12) 0.83370(11) 0.0535(4) Uani 1 1 d . . . . .
C00Q C 0.17446(17) 0.71029(12) 0.93096(9) 0.0550(4) Uani 1 1 d . . . . .
C00R C 0.02860(15) 0.87426(12) 0.44964(11) 0.0544(4) Uani 1 1 d . . . . .
C00S C 0.22839(16) 0.94911(11) 0.42613(10) 0.0519(3) Uani 1 1 d . . . . .
C00T C 0.19235(15) 0.76173(12) 0.64240(10) 0.0509(3) Uani 1 1 d . . . . .
H00T H 0.107635 0.809293 0.648398 0.061 Uiso 1 1 calc R U . . .
C00U C 0.65433(16) 0.16865(13) 0.78012(10) 0.0530(3) Uani 1 1 d . . . . .
H00U H 0.578522 0.222916 0.744096 0.064 Uiso 1 1 calc R U . . .
C00V C 0.05366(17) 0.66736(12) 0.91345(10) 0.0575(4) Uani 1 1 d . . . . .
C00W C -0.00032(17) 0.96276(13) 0.36802(11) 0.0599(4) Uani 1 1 d . . . . .
C00X C 0.83024(17) 0.49877(13) 0.43768(11) 0.0592(4) Uani 1 1 d . . . . .
H00X H 0.784139 0.557552 0.388281 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.12451(17) 1.01127(13) 0.35441(10) 0.0577(4) Uani 1 1 d . . . . .
C00Z C 1.07814(17) 0.33866(14) 0.76724(11) 0.0596(4) Uani 1 1 d . . . . .
H00Z H 1.047565 0.410887 0.729413 0.071 Uiso 1 1 calc R U . . .
C010 C 0.8821(2) 0.00420(13) 0.89029(11) 0.0661(4) Uani 1 1 d . . . . .
H010 H 0.956653 -0.050462 0.927134 0.079 Uiso 1 1 calc R U . . .
C011 C 0.36175(18) 0.97525(13) 0.43276(12) 0.0642(4) Uani 1 1 d . . . . .
H011 H 0.430638 0.932919 0.479856 0.077 Uiso 1 1 calc R U . . .
C012 C 0.6349(2) 0.06403(14) 0.82514(11) 0.0644(4) Uani 1 1 d . . . . .
H012 H 0.544766 0.047567 0.818668 0.077 Uiso 1 1 calc R U . . .
C013 C 1.17226(18) 0.12051(15) 0.88126(11) 0.0670(4) Uani 1 1 d . . . . .
H013 H 1.204376 0.048271 0.918745 0.080 Uiso 1 1 calc R U . . .
C014 C 0.2104(2) 0.75019(15) 0.99685(11) 0.0707(5) Uani 1 1 d . . . . .
H014 H 0.150017 0.750047 1.043648 0.085 Uiso 1 1 calc R U . . .
C015 C 0.3947(2) 0.75042(16) 0.85655(12) 0.0688(4) Uani 1 1 d . . . . .
H015 H 0.456054 0.750538 0.810218 0.083 Uiso 1 1 calc R U . . .
C016 C -0.01920(19) 0.60382(14) 0.79649(14) 0.0717(5) Uani 1 1 d . . . . .
H016 H -0.002036 0.589939 0.743317 0.086 Uiso 1 1 calc R U . . .
C017 C 0.7471(2) -0.01657(14) 0.87958(12) 0.0722(5) Uani 1 1 d . . . . .
H017 H 0.730648 -0.085969 0.909405 0.087 Uiso 1 1 calc R U . . .
C018 C -0.07228(18) 0.81143(15) 0.48409(15) 0.0707(5) Uani 1 1 d . . . . .
H018 H -0.052726 0.753970 0.538482 0.085 Uiso 1 1 calc R U . . .
C019 C 0.1577(2) 1.10273(15) 0.28945(12) 0.0762(5) Uani 1 1 d . . . . .
H019 H 0.090779 1.145111 0.241317 0.091 Uiso 1 1 calc R U . . .
C01A C -0.0743(2) 0.64724(16) 0.95653(13) 0.0789(6) Uani 1 1 d . . . . .
H01A H -0.093762 0.661645 1.009311 0.095 Uiso 1 1 calc R U . . .
C01B C 1.21744(19) 0.29935(18) 0.80832(13) 0.0738(5) Uani 1 1 d . . . . .
H01B H 1.281953 0.346042 0.797960 0.089 Uiso 1 1 calc R U . . .
C01C C 1.26382(19) 0.19165(19) 0.86483(13) 0.0780(5) Uani 1 1 d . . . . .
H01C H 1.358406 0.167565 0.891879 0.094 Uiso 1 1 calc R U . . .
C01D C 0.3897(2) 1.06661(16) 0.36698(15) 0.0799(5) Uani 1 1 d . . . . .
H01D H 0.478834 1.085960 0.370163 0.096 Uiso 1 1 calc R U . . .
C01E C 0.3348(3) 0.78940(17) 0.99202(13) 0.0825(6) Uani 1 1 d . . . . .
H01E H 0.358320 0.816499 1.035674 0.099 Uiso 1 1 calc R U . . .
C01F C -0.1337(2) 0.98552(18) 0.31927(14) 0.0813(6) Uani 1 1 d . . . . .
H01F H -0.154564 1.042865 0.264854 0.098 Uiso 1 1 calc R U . . .
C01G C 0.2885(2) 1.12954(16) 0.29692(15) 0.0854(6) Uani 1 1 d . . . . .
H01G H 0.309699 1.191132 0.254154 0.103 Uiso 1 1 calc R U . . .
C01H C 0.4266(2) 0.78954(18) 0.92322(14) 0.0825(6) Uani 1 1 d . . . . .
H01H H 0.511126 0.816302 0.921677 0.099 Uiso 1 1 calc R U . . .
C01I C -0.1427(2) 0.58437(18) 0.84151(19) 0.0909(7) Uani 1 1 d . . . . .
H01I H -0.209413 0.555794 0.818565 0.109 Uiso 1 1 calc R U . . .
C01J C -0.1698(2) 0.6063(2) 0.91993(18) 0.0963(7) Uani 1 1 d . . . . .
H01J H -0.254657 0.592898 0.948234 0.116 Uiso 1 1 calc R U . . .
C01K C -0.2038(2) 0.8377(2) 0.4341(2) 0.0920(7) Uani 1 1 d . . . . .
H01K H -0.274597 0.797477 0.455794 0.110 Uiso 1 1 calc R U . . .
C01L C -0.2327(2) 0.9230(2) 0.35216(19) 0.0961(7) Uani 1 1 d . . . . .
H01L H -0.321094 0.937327 0.319436 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C009 1.4304(16) . ?
N001 C00D 1.3997(18) . ?
N001 C00K 1.3949(18) . ?
N002 C00J 1.4229(18) . ?
N002 C00R 1.3986(19) . ?
N002 C00S 1.397(2) . ?
N003 C00M 1.3979(19) . ?
N003 C00N 1.4244(18) . ?
N003 C00P 1.3918(19) . ?
O004 C00X 1.1738(18) . ?
C005 C006 1.4264(17) . ?
C005 C007 1.4322(18) . ?
C005 C008 1.4242(18) . ?
C006 C00B 1.4328(18) . ?
C006 C00I 1.4105(18) . ?
C007 C00A 1.4223(18) . ?
C007 C00C 1.4260(18) . ?
C008 C009 1.4087(18) . ?
C008 C00G 1.4329(18) . ?
C009 C00H 1.3810(18) . ?
C00A C00E 1.4282(18) . ?
C00A C00J 1.4084(18) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.3449(19) . ?
C00C C00F 1.4292(19) . ?
C00C C00N 1.4063(18) . ?
C00D C00L 1.4091(19) . ?
C00D C00U 1.379(2) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00G 1.3493(19) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.3886(19) . ?
C00I C00X 1.4733(19) . ?
C00J C00T 1.384(2) . ?
C00K C00O 1.403(2) . ?
C00K C00Z 1.380(2) . ?
C00L C00O 1.440(2) . ?
C00L C010 1.394(2) . ?
C00M C00Q 1.405(2) . ?
C00M C015 1.374(2) . ?
C00N C00T 1.385(2) . ?
C00O C013 1.396(2) . ?
C00P C00V 1.404(2) . ?
C00P C016 1.381(2) . ?
C00Q C00V 1.437(2) . ?
C00Q C014 1.396(2) . ?
C00R C00W 1.410(2) . ?
C00R C018 1.380(2) . ?
C00S C00Y 1.405(2) . ?
C00S C011 1.378(2) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C012 1.384(2) . ?
C00V C01A 1.405(2) . ?
C00W C00Y 1.431(2) . ?
C00W C01F 1.396(2) . ?
C00X H00X 0.9300 . ?
C00Y C019 1.397(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01B 1.377(2) . ?
C010 H010 0.9300 . ?
C010 C017 1.372(3) . ?
C011 H011 0.9300 . ?
C011 C01D 1.383(3) . ?
C012 H012 0.9300 . ?
C012 C017 1.384(3) . ?
C013 H013 0.9300 . ?
C013 C01C 1.367(3) . ?
C014 H014 0.9300 . ?
C014 C01E 1.364(3) . ?
C015 H015 0.9300 . ?
C015 C01H 1.388(3) . ?
C016 H016 0.9300 . ?
C016 C01I 1.379(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01K 1.385(3) . ?
C019 H019 0.9300 . ?
C019 C01G 1.361(3) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.364(3) . ?
C01B H01B 0.9300 . ?
C01B C01C 1.388(3) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01G 1.376(3) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.385(3) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.360(3) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01J 1.383(4) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01L 1.393(4) . ?
C01L H01L 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
C00D N001 C009 125.38(11) . . ?
C00K N001 C009 123.74(11) . . ?
C00K N001 C00D 108.39(11) . . ?
C00R N002 C00J 124.92(12) . . ?
C00S N002 C00J 126.33(12) . . ?
C00S N002 C00R 108.50(12) . . ?
C00M N003 C00N 123.64(12) . . ?
C00P N003 C00M 108.52(12) . . ?
C00P N003 C00N 126.48(13) . . ?
C006 C005 C007 119.75(11) . . ?
C008 C005 C006 120.54(11) . . ?
C008 C005 C007 119.71(11) . . ?
C005 C006 C00B 118.19(11) . . ?
C00I C006 C005 118.47(11) . . ?
C00I C006 C00B 123.33(12) . . ?
C00A C007 C005 119.85(12) . . ?
C00A C007 C00C 120.68(12) . . ?
C00C C007 C005 119.46(12) . . ?
C005 C008 C00G 118.97(11) . . ?
C009 C008 C005 118.52(11) . . ?
C009 C008 C00G 122.51(12) . . ?
C008 C009 N001 120.58(11) . . ?
C00H C009 N001 118.78(11) . . ?
C00H C009 C008 120.63(12) . . ?
C007 C00A C00E 118.73(11) . . ?
C00J C00A C007 118.69(12) . . ?
C00J C00A C00E 122.56(12) . . ?
C006 C00B H00B 119.0 . . ?
C00E C00B C006 121.98(12) . . ?
C00E C00B H00B 119.0 . . ?
C007 C00C C00F 119.09(12) . . ?
C00N C00C C007 118.00(12) . . ?
C00N C00C C00F 122.91(12) . . ?
N001 C00D C00L 108.40(12) . . ?
C00U C00D N001 129.69(13) . . ?
C00U C00D C00L 121.90(13) . . ?
C00A C00E H00E 119.3 . . ?
C00B C00E C00A 121.42(12) . . ?
C00B C00E H00E 119.3 . . ?
C00C C00F H00F 119.3 . . ?
C00G C00F C00C 121.45(12) . . ?
C00G C00F H00F 119.3 . . ?
C008 C00G H00G 119.3 . . ?
C00F C00G C008 121.31(12) . . ?
C00F C00G H00G 119.3 . . ?
C009 C00H H00H 119.3 . . ?
C009 C00H C00I 121.40(12) . . ?
C00I C00H H00H 119.3 . . ?
C006 C00I C00X 121.45(12) . . ?
C00H C00I C006 120.36(12) . . ?
C00H C00I C00X 118.18(12) . . ?
C00A C00J N002 120.27(12) . . ?
C00T C00J N002 119.33(12) . . ?
C00T C00J C00A 120.40(12) . . ?
N001 C00K C00O 108.99(12) . . ?
C00Z C00K N001 128.98(13) . . ?
C00Z C00K C00O 121.97(14) . . ?
C00D C00L C00O 107.23(12) . . ?
C010 C00L C00D 118.97(14) . . ?
C010 C00L C00O 133.79(14) . . ?
N003 C00M C00Q 108.56(13) . . ?
C015 C00M N003 129.04(14) . . ?
C015 C00M C00Q 122.38(15) . . ?
C00C C00N N003 119.73(13) . . ?
C00T C00N N003 119.10(12) . . ?
C00T C00N C00C 121.09(13) . . ?
C00K C00O C00L 106.95(12) . . ?
C013 C00O C00K 118.89(15) . . ?
C013 C00O C00L 134.13(14) . . ?
N003 C00P C00V 108.67(14) . . ?
C016 C00P N003 128.89(15) . . ?
C016 C00P C00V 122.45(15) . . ?
C00M C00Q C00V 107.05(13) . . ?
C014 C00Q C00M 118.51(16) . . ?
C014 C00Q C00V 134.42(15) . . ?
N002 C00R C00W 108.29(14) . . ?
C018 C00R N002 129.56(16) . . ?
C018 C00R C00W 122.15(15) . . ?
N002 C00S C00Y 108.50(14) . . ?
C011 C00S N002 129.84(14) . . ?
C011 C00S C00Y 121.65(15) . . ?
C00J C00T C00N 121.12(12) . . ?
C00J C00T H00T 119.4 . . ?
C00N C00T H00T 119.4 . . ?
C00D C00U H00U 121.2 . . ?
C00D C00U C012 117.61(14) . . ?
C012 C00U H00U 121.2 . . ?
C00P C00V C00Q 107.19(13) . . ?
C00P C00V C01A 118.37(18) . . ?
C01A C00V C00Q 134.43(17) . . ?
C00R C00W C00Y 107.25(13) . . ?
C01F C00W C00R 118.85(18) . . ?
C01F C00W C00Y 133.91(18) . . ?
O004 C00X C00I 126.46(15) . . ?
O004 C00X H00X 116.8 . . ?
C00I C00X H00X 116.8 . . ?
C00S C00Y C00W 107.38(14) . . ?
C019 C00Y C00S 118.55(17) . . ?
C019 C00Y C00W 134.05(16) . . ?
C00K C00Z H00Z 121.2 . . ?
C01B C00Z C00K 117.56(16) . . ?
C01B C00Z H00Z 121.2 . . ?
C00L C010 H010 120.5 . . ?
C017 C010 C00L 119.08(15) . . ?
C017 C010 H010 120.5 . . ?
C00S C011 H011 121.1 . . ?
C00S C011 C01D 117.74(17) . . ?
C01D C011 H011 121.1 . . ?
C00U C012 H012 119.3 . . ?
C017 C012 C00U 121.32(16) . . ?
C017 C012 H012 119.3 . . ?
C00O C013 H013 120.4 . . ?
C01C C013 C00O 119.19(16) . . ?
C01C C013 H013 120.4 . . ?
C00Q C014 H014 120.3 . . ?
C01E C014 C00Q 119.43(16) . . ?
C01E C014 H014 120.3 . . ?
C00M C015 H015 121.3 . . ?
C00M C015 C01H 117.44(17) . . ?
C01H C015 H015 121.3 . . ?
C00P C016 H016 121.4 . . ?
C01I C016 C00P 117.2(2) . . ?
C01I C016 H016 121.4 . . ?
C010 C017 C012 121.12(15) . . ?
C010 C017 H017 119.4 . . ?
C012 C017 H017 119.4 . . ?
C00R C018 H018 121.5 . . ?
C00R C018 C01K 117.1(2) . . ?
C01K C018 H018 121.5 . . ?
C00Y C019 H019 120.1 . . ?
C01G C019 C00Y 119.72(17) . . ?
C01G C019 H019 120.1 . . ?
C00V C01A H01A 120.4 . . ?
C01J C01A C00V 119.1(2) . . ?
C01J C01A H01A 120.4 . . ?
C00Z C01B H01B 119.2 . . ?
C00Z C01B C01C 121.53(17) . . ?
C01C C01B H01B 119.2 . . ?
C013 C01C C01B 120.87(16) . . ?
C013 C01C H01C 119.6 . . ?
C01B C01C H01C 119.6 . . ?
C011 C01D H01D 119.2 . . ?
C01G C01D C011 121.50(19) . . ?
C01G C01D H01D 119.2 . . ?
C014 C01E H01E 119.4 . . ?
C014 C01E C01H 121.14(17) . . ?
C01H C01E H01E 119.4 . . ?
C00W C01F H01F 120.3 . . ?
C01L C01F C00W 119.3(2) . . ?
C01L C01F H01F 120.3 . . ?
C019 C01G C01D 120.83(18) . . ?
C019 C01G H01G 119.6 . . ?
C01D C01G H01G 119.6 . . ?
C015 C01H H01H 119.5 . . ?
C01E C01H C015 121.10(19) . . ?
C01E C01H H01H 119.5 . . ?
C016 C01I H01I 119.2 . . ?
C016 C01I C01J 121.6(2) . . ?
C01J C01I H01I 119.2 . . ?
C01A C01J C01I 121.25(19) . . ?
C01A C01J H01J 119.4 . . ?
C01I C01J H01J 119.4 . . ?
C018 C01K H01K 119.2 . . ?
C018 C01K C01L 121.6(2) . . ?
C01L C01K H01K 119.2 . . ?
C01F C01L C01K 121.02(19) . . ?
C01F C01L H01L 119.5 . . ?
C01K C01L H01L 119.5 . . ?

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
N001 C009 C00H C00I 179.05(12) . . . . ?
N001 C00D C00L C00O -1.03(15) . . . . ?
N001 C00D C00L C010 178.41(13) . . . . ?
N001 C00D C00U C012 -178.81(14) . . . . ?
N001 C00K C00O C00L 0.96(15) . . . . ?
N001 C00K C00O C013 -177.68(13) . . . . ?
N001 C00K C00Z C01B 176.88(15) . . . . ?
N002 C00J C00T C00N -179.89(13) . . . . ?
N002 C00R C00W C00Y -3.00(16) . . . . ?
N002 C00R C00W C01F 177.06(14) . . . . ?
N002 C00R C018 C01K -177.63(16) . . . . ?
N002 C00S C00Y C00W -0.35(16) . . . . ?
N002 C00S C00Y C019 178.35(14) . . . . ?
N002 C00S C011 C01D -178.10(16) . . . . ?
N003 C00M C00Q C00V -0.37(16) . . . . ?
N003 C00M C00Q C014 -178.82(13) . . . . ?
N003 C00M C015 C01H 178.48(17) . . . . ?
N003 C00N C00T C00J 175.27(12) . . . . ?
N003 C00P C00V C00Q 1.17(16) . . . . ?
N003 C00P C00V C01A -179.83(14) . . . . ?
N003 C00P C016 C01I 179.22(17) . . . . ?
C005 C006 C00B C00E 1.72(19) . . . . ?
C005 C006 C00I C00H 2.84(19) . . . . ?
C005 C006 C00I C00X -177.91(12) . . . . ?
C005 C007 C00A C00E 0.68(19) . . . . ?
C005 C007 C00A C00J 179.14(11) . . . . ?
C005 C007 C00C C00F -0.17(19) . . . . ?
C005 C007 C00C C00N -179.99(12) . . . . ?
C005 C008 C009 N001 -178.24(11) . . . . ?
C005 C008 C009 C00H 2.34(19) . . . . ?
C005 C008 C00G C00F 0.3(2) . . . . ?
C006 C005 C007 C00A 2.03(18) . . . . ?
C006 C005 C007 C00C -178.89(11) . . . . ?
C006 C005 C008 C009 -0.58(18) . . . . ?
C006 C005 C008 C00G 178.81(11) . . . . ?
C006 C00B C00E C00A 1.0(2) . . . . ?
C006 C00I C00X O004 179.77(16) . . . . ?
C007 C005 C006 C00B -3.21(18) . . . . ?
C007 C005 C006 C00I 178.11(11) . . . . ?
C007 C005 C008 C009 179.35(11) . . . . ?
C007 C005 C008 C00G -1.27(18) . . . . ?
C007 C00A C00E C00B -2.3(2) . . . . ?
C007 C00A C00J N002 -179.46(12) . . . . ?
C007 C00A C00J C00T 0.1(2) . . . . ?
C007 C00C C00F C00G -0.8(2) . . . . ?
C007 C00C C00N N003 -175.06(12) . . . . ?
C007 C00C C00N C00T 1.6(2) . . . . ?
C008 C005 C006 C00B 176.71(11) . . . . ?
C008 C005 C006 C00I -1.97(18) . . . . ?
C008 C005 C007 C00A -177.89(11) . . . . ?
C008 C005 C007 C00C 1.18(18) . . . . ?
C008 C009 C00H C00I -1.5(2) . . . . ?
C009 N001 C00D C00L 164.20(12) . . . . ?
C009 N001 C00D C00U -17.1(2) . . . . ?
C009 N001 C00K C00O -164.53(12) . . . . ?
C009 N001 C00K C00Z 18.2(2) . . . . ?
C009 C008 C00G C00F 179.69(13) . . . . ?
C009 C00H C00I C006 -1.1(2) . . . . ?
C009 C00H C00I C00X 179.58(13) . . . . ?
C00A C007 C00C C00F 178.90(12) . . . . ?
C00A C007 C00C C00N -0.92(19) . . . . ?
C00A C00J C00T C00N 0.5(2) . . . . ?
C00B C006 C00I C00H -175.77(12) . . . . ?
C00B C006 C00I C00X 3.5(2) . . . . ?
C00C C007 C00A C00E -178.38(11) . . . . ?
C00C C007 C00A C00J 0.08(19) . . . . ?
C00C C00F C00G C008 0.7(2) . . . . ?
C00C C00N C00T C00J -1.4(2) . . . . ?
C00D N001 C009 C008 77.87(17) . . . . ?
C00D N001 C009 C00H -102.70(15) . . . . ?
C00D N001 C00K C00O -1.61(15) . . . . ?
C00D N001 C00K C00Z -178.92(14) . . . . ?
C00D C00L C00O C00K 0.04(15) . . . . ?
C00D C00L C00O C013 178.38(16) . . . . ?
C00D C00L C010 C017 0.6(2) . . . . ?
C00D C00U C012 C017 0.7(2) . . . . ?
C00E C00A C00J N002 -1.1(2) . . . . ?
C00E C00A C00J C00T 178.55(13) . . . . ?
C00F C00C C00N N003 5.1(2) . . . . ?
C00F C00C C00N C00T -178.24(13) . . . . ?
C00G C008 C009 N001 2.4(2) . . . . ?
C00G C008 C009 C00H -177.02(13) . . . . ?
C00H C00I C00X O004 -1.0(3) . . . . ?
C00I C006 C00B C00E -179.67(12) . . . . ?
C00J N002 C00R C00W -171.69(13) . . . . ?
C00J N002 C00R C018 7.1(2) . . . . ?
C00J N002 C00S C00Y 172.90(13) . . . . ?
C00J N002 C00S C011 -7.7(2) . . . . ?
C00J C00A C00E C00B 179.35(13) . . . . ?
C00K N001 C009 C008 -122.11(14) . . . . ?
C00K N001 C009 C00H 57.32(18) . . . . ?
C00K N001 C00D C00L 1.63(15) . . . . ?
C00K N001 C00D C00U -179.64(13) . . . . ?
C00K C00O C013 C01C 0.5(2) . . . . ?
C00K C00Z C01B C01C 0.0(3) . . . . ?
C00L C00D C00U C012 -0.2(2) . . . . ?
C00L C00O C013 C01C -177.67(16) . . . . ?
C00L C010 C017 C012 -0.2(3) . . . . ?
C00M N003 C00N C00C 80.17(18) . . . . ?
C00M N003 C00N C00T -96.54(17) . . . . ?
C00M N003 C00P C00V -1.41(16) . . . . ?
C00M N003 C00P C016 178.73(16) . . . . ?
C00M C00Q C00V C00P -0.49(16) . . . . ?
C00M C00Q C00V C01A -179.26(17) . . . . ?
C00M C00Q C014 C01E 0.3(2) . . . . ?
C00M C015 C01H C01E -0.1(3) . . . . ?
C00N N003 C00M C00Q 168.55(13) . . . . ?
C00N N003 C00M C015 -10.2(2) . . . . ?
C00N N003 C00P C00V -168.41(13) . . . . ?
C00N N003 C00P C016 11.7(2) . . . . ?
C00N C00C C00F C00G 179.02(13) . . . . ?
C00O C00K C00Z C01B -0.1(2) . . . . ?
C00O C00L C010 C017 179.88(16) . . . . ?
C00O C013 C01C C01B -0.6(3) . . . . ?
C00P N003 C00M C00Q 1.10(16) . . . . ?
C00P N003 C00M C015 -177.64(16) . . . . ?
C00P N003 C00N C00C -114.68(16) . . . . ?
C00P N003 C00N C00T 68.62(19) . . . . ?
C00P C00V C01A C01J 0.3(3) . . . . ?
C00P C016 C01I C01J 0.9(3) . . . . ?
C00Q C00M C015 C01H -0.1(3) . . . . ?
C00Q C00V C01A C01J 178.94(18) . . . . ?
C00Q C014 C01E C01H -0.5(3) . . . . ?
C00R N002 C00J C00A 114.79(15) . . . . ?
C00R N002 C00J C00T -64.82(19) . . . . ?
C00R N002 C00S C00Y -1.51(16) . . . . ?
C00R N002 C00S C011 177.85(15) . . . . ?
C00R C00W C00Y C00S 2.06(16) . . . . ?
C00R C00W C00Y C019 -176.36(17) . . . . ?
C00R C00W C01F C01L 0.9(3) . . . . ?
C00R C018 C01K C01L 0.7(3) . . . . ?
C00S N002 C00J C00A -58.74(19) . . . . ?
C00S N002 C00J C00T 121.65(16) . . . . ?
C00S N002 C00R C00W 2.81(16) . . . . ?
C00S N002 C00R C018 -178.35(15) . . . . ?
C00S C00Y C019 C01G -0.1(2) . . . . ?
C00S C011 C01D C01G -0.2(3) . . . . ?
C00U C00D C00L C00O -179.88(12) . . . . ?
C00U C00D C00L C010 -0.4(2) . . . . ?
C00U C012 C017 C010 -0.5(3) . . . . ?
C00V C00P C016 C01I -0.6(3) . . . . ?
C00V C00Q C014 C01E -177.66(17) . . . . ?
C00V C01A C01J C01I 0.0(3) . . . . ?
C00W C00R C018 C01K 1.1(2) . . . . ?
C00W C00Y C019 C01G 178.21(18) . . . . ?
C00W C01F C01L C01K 0.9(3) . . . . ?
C00Y C00S C011 C01D 1.2(2) . . . . ?
C00Y C00W C01F C01L -179.05(18) . . . . ?
C00Y C019 C01G C01D 1.1(3) . . . . ?
C00Z C00K C00O C00L 178.49(14) . . . . ?
C00Z C00K C00O C013 -0.1(2) . . . . ?
C00Z C01B C01C C013 0.4(3) . . . . ?
C010 C00L C00O C00K -179.27(17) . . . . ?
C010 C00L C00O C013 -0.9(3) . . . . ?
C011 C00S C00Y C00W -179.78(14) . . . . ?
C011 C00S C00Y C019 -1.1(2) . . . . ?
C011 C01D C01G C019 -1.0(3) . . . . ?
C014 C00Q C00V C00P 177.61(17) . . . . ?
C014 C00Q C00V C01A -1.2(3) . . . . ?
C014 C01E C01H C015 0.4(3) . . . . ?
C015 C00M C00Q C00V 178.47(15) . . . . ?
C015 C00M C00Q C014 0.0(2) . . . . ?
C016 C00P C00V C00Q -178.96(15) . . . . ?
C016 C00P C00V C01A 0.0(2) . . . . ?
C016 C01I C01J C01A -0.6(3) . . . . ?
C018 C00R C00W C00Y 178.06(14) . . . . ?
C018 C00R C00W C01F -1.9(2) . . . . ?
C018 C01K C01L C01F -1.7(3) . . . . ?
C01F C00W C00Y C00S -178.01(17) . . . . ?
C01F C00W C00Y C019 3.6(3) . . . . ?


_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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_PP-PHPYCHO_1
_database_code_depnum_ccdc_archive 'CCDC 2248101'
loop_
_audit_author_name
_audit_author_address
'Pradip Pattanayak'
;IISER KOLKATA
India
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C35 H22 O, 0.5[CHCl3]'
_chemical_formula_sum            'C36.5 Cl4.5 H23.5 O1 '
_chemical_formula_weight         637.629
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-C 2yc (x+z,y,-x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   19.0544(5)
_cell_length_b                   12.1894(3)
_cell_length_c                   23.5040(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.505(3)
_cell_angle_gamma                90
_cell_volume                     5234.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10008
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.8610
_cell_measurement_theta_min      2.6530
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blackish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             2635.567
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.9945
_diffrn_reflns_Laue_measured_fraction_max 0.9904
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20877
_diffrn_reflns_point_group_measured_fraction_full 0.9945
_diffrn_reflns_point_group_measured_fraction_max 0.9904
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         3.92
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00-120.00   64
  2  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 -90.00   64
  3  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 -30.00   64
  4  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00   0.00   64
  5  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  30.00   64
  6  ω    -33.00  28.00   0.50    0.23    --  -41.33  28.00  31.00  122
  7  ω    -28.00  30.00   0.50    0.23    --  -41.33  21.00 -90.00  116
  8  ω     44.00 127.00   0.50    0.90    --   96.67-145.00 150.00  166
  9  ω     18.00  80.00   0.50    0.23    --   41.33-104.00  30.00  124
 10  ω     41.00 100.00   0.50    0.23    --   41.33-138.00 -60.00  118
 11  ω     22.00 106.00   0.50    0.90    --   96.67 -96.00 -60.00  168
 12  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00 -90.00   54
 13  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00-150.00  108
 14  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00 -60.00  108
 15  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 -90.00   78
 16  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00   0.00   78
 17  ω     28.00 105.00   0.50    0.90    --   96.67 -77.00  60.00  154
 18  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00  90.00  108
 19  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 150.00   78
 20  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00 120.00   54
 21  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00  90.00   54
 22  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00-120.00   54
 23  ω     82.00 167.00   0.50    0.90    --   96.67  25.00   0.00  170
 24  ω     84.00 166.00   0.50    0.90    --   96.67  28.00  31.00  164
 25  ω     83.00 164.00   0.50    0.90    --   96.67  33.00  60.00  162
 26  ω     28.00 109.00   0.50    0.23    --   41.33  32.00 120.00  162
 27  ω     28.00 111.00   0.50    0.23    --   41.33  28.00  31.00  166
 28  ω     75.00 164.00   0.50    0.90    --   96.67  59.00-120.00  178
 29  ω     99.00 164.00   0.50    0.90    --   96.67 117.00 -60.00  130
 30  ω    -28.00  33.00   0.50    0.23    --   41.33 -28.00-130.00  122
 31  ω   -110.00 -14.00   0.50    0.23    --  -41.33 -77.00 -30.00  192
 32  ω   -110.00 -14.00   0.50    0.23    --  -41.33 -77.00 150.00  192
 33  ω   -109.00 -18.00   0.50    0.23    --  -41.33 -65.00  60.00  182
 34  ω    -30.00  28.00   0.50    0.23    --   41.33 -21.00  90.00  116
 35  ω   -109.00 -18.00   0.50    0.23    --  -41.33 -65.00-180.00  182
 36  ω   -110.00 -28.00   0.50    0.23    --  -41.33 -28.00-130.00  164
 37  ω   -152.00 -69.00   0.50    0.90    --  -82.50 -28.00-130.00  166
 38  ω   -157.00 -83.00   0.50    0.90    --  -82.50 -96.00   0.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0334683000
_diffrn_orient_matrix_UB_12      -0.0294757000
_diffrn_orient_matrix_UB_13      -0.0504566000
_diffrn_orient_matrix_UB_21      -0.0713182000
_diffrn_orient_matrix_UB_22      0.0357902000
_diffrn_orient_matrix_UB_23      -0.0460985000
_diffrn_orient_matrix_UB_31      0.0301076000
_diffrn_orient_matrix_UB_32      0.1175801000
_diffrn_orient_matrix_UB_33      0.0013851000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -28
_reflns_number_gt                4230
_reflns_number_total             4741
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.2454
_refine_diff_density_min         -0.2495
_refine_diff_density_rms         0.0475
_refine_ls_d_res_high            0.8304
_refine_ls_d_res_low             11.2678
_refine_ls_extinction_coef       0.00038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.0361
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0918P)²+2.5102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1447
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O 0.84279(6) 0.42640(9) 0.88808(5) 0.0384(3) Uani 1.000000 .
C002 C 0.61221(7) 0.39925(11) 0.70805(6) 0.0277(3) Uani 1.000000 .
C003 C 0.61259(7) 0.20685(11) 0.74245(6) 0.0265(3) Uani 1.000000 .
C004 C 0.61043(7) 0.01806(11) 0.77803(6) 0.0277(3) Uani 1.000000 .
C005 C 0.52233(7) 0.07581(11) 0.68507(6) 0.0276(3) Uani 1.000000 .
C006 C 0.46355(7) 0.04268(11) 0.63105(6) 0.0271(3) Uani 1.000000 .
C007 C 0.64370(7) 0.12285(11) 0.78453(6) 0.0268(3) Uani 1.000000 .
C008 C 0.74416(7) 0.43925(12) 0.79718(6) 0.0283(3) Uani 1.000000 .
C009 C 0.64535(7) 0.31371(11) 0.74838(6) 0.0265(3) Uani 1.000000 .
C00A C 0.71142(7) 0.33450(11) 0.79439(6) 0.0274(3) Uani 1.000000 .
C00B C 0.46916(8) 0.06615(11) 0.57430(6) 0.0299(3) Uani 1.000000 .
H00B H 0.50988(8) 0.10676(11) 0.56995(6) 0.0358(4) Uiso 1.000000 R
C00C C 0.55192(7) -0.00351(11) 0.72794(6) 0.0282(3) Uani 1.000000 .
H00C H 0.53145(7) -0.07515(11) 0.72288(6) 0.0339(4) Uiso 1.000000 R
C00D C 0.74292(8) 0.24668(12) 0.83408(6) 0.0293(3) Uani 1.000000 .
H00D H 0.78760(8) 0.25858(12) 0.86411(6) 0.0352(4) Uiso 1.000000 R
C00E C 0.64542(8) 0.50393(11) 0.71291(6) 0.0284(3) Uani 1.000000 .
C00F C 0.61119(8) 0.59825(11) 0.67465(6) 0.0300(3) Uani 1.000000 .
C00G C 0.55032(7) 0.18367(11) 0.69344(6) 0.0267(3) Uani 1.000000 .
C00H C 0.63654(7) -0.07113(12) 0.82242(7) 0.0298(3) Uani 1.000000 .
C00I C 0.51800(8) 0.27248(12) 0.65475(6) 0.0297(3) Uani 1.000000 .
H00I H 0.47513(8) 0.25901(12) 0.62310(6) 0.0357(4) Uiso 1.000000 R
C00J C 0.40324(8) -0.01709(12) 0.63616(6) 0.0295(3) Uani 1.000000 .
H00J H 0.39873(8) -0.03412(12) 0.67440(6) 0.0353(4) Uiso 1.000000 R
C00K C 0.71022(8) 0.14716(12) 0.82959(6) 0.0294(3) Uani 1.000000 .
H00K H 0.73212(8) 0.09155(12) 0.85727(6) 0.0353(4) Uiso 1.000000 R
C00L C 0.71152(8) 0.51978(12) 0.75609(6) 0.0297(3) Uani 1.000000 .
H00L H 0.73554(8) 0.58849(12) 0.75769(6) 0.0356(4) Uiso 1.000000 R
C00M C 0.41557(8) 0.03054(12) 0.52408(6) 0.0324(3) Uani 1.000000 .
H00M H 0.42003(8) 0.04673(12) 0.48572(6) 0.0389(4) Uiso 1.000000 R
C00N C 0.34945(8) -0.05218(12) 0.58580(7) 0.0333(3) Uani 1.000000 .
H00N H 0.30845(8) -0.09240(12) 0.58988(7) 0.0399(4) Uiso 1.000000 R
C00O C 0.54658(8) 0.37430(12) 0.66192(6) 0.0304(3) Uani 1.000000 .
H00O H 0.52273(8) 0.43102(12) 0.63581(6) 0.0365(4) Uiso 1.000000 R
C00P C 0.81073(8) 0.47449(12) 0.84289(6) 0.0319(3) Uani 1.000000 .
H00P H 0.83095(8) 0.54288(12) 0.83622(6) 0.0383(4) Uiso 1.000000 R
C00Q C 0.64668(8) -0.17766(12) 0.80368(7) 0.0329(3) Uani 1.000000 .
H00Q H 0.63857(8) -0.19252(12) 0.76264(7) 0.0394(4) Uiso 1.000000 R
C00R C 0.54249(8) 0.63733(12) 0.67523(7) 0.0340(3) Uani 1.000000 .
H00R H 0.51645(8) 0.60138(12) 0.69884(7) 0.0408(4) Uiso 1.000000 R
C00S C 0.64824(8) -0.05271(13) 0.88282(7) 0.0340(3) Uani 1.000000 .
H00S H 0.64073(8) 0.01865(13) 0.89626(7) 0.0408(4) Uiso 1.000000 R
C00T C 0.35579(8) -0.02839(13) 0.52982(7) 0.0354(3) Uani 1.000000 .
H00T H 0.31925(8) -0.05241(13) 0.49549(7) 0.0425(4) Uiso 1.000000 R
C00U C 0.68123(9) -0.24201(13) 0.90484(8) 0.0400(4) Uani 1.000000 .
H00U H 0.69695(9) -0.29973(13) 0.93271(8) 0.0480(5) Uiso 1.000000 R
C00V C 0.64864(9) 0.65254(13) 0.64003(7) 0.0366(4) Uani 1.000000 .
H00V H 0.69553(9) 0.62722(13) 0.63930(7) 0.0440(4) Uiso 1.000000 R
C00W C 0.66858(8) -0.26162(13) 0.84497(8) 0.0376(4) Uani 1.000000 .
H00W H 0.67493(8) -0.33360(13) 0.83175(8) 0.0451(4) Uiso 1.000000 R
C00X C 0.51184(9) 0.72828(13) 0.64163(7) 0.0379(4) Uani 1.000000 .
H00X H 0.46495(9) 0.75386(13) 0.64222(7) 0.0455(4) Uiso 1.000000 R
C00Y C 0.67078(9) -0.13717(14) 0.92398(7) 0.0384(4) Uani 1.000000 .
H00Y H 0.67899(9) -0.12296(14) 0.96509(7) 0.0461(4) Uiso 1.000000 R
C00Z C 0.54940(9) 0.78166(13) 0.60734(8) 0.0423(4) Uani 1.000000 .
H00Z H 0.52852(9) 0.84398(13) 0.58448(8) 0.0508(5) Uiso 1.000000 R
C010 C 0.61781(10) 0.74362(14) 0.60652(8) 0.0436(4) Uani 1.000000 .
H010 H 0.64370(10) 0.78001(14) 0.58295(8) 0.0524(5) Uiso 1.000000 R


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
O001 C00P 1.2150(18) . ?
C002 C009 1.4298(19) . ?
C002 C00E 1.414(2) . ?
C002 C00O 1.436(2) . ?
C003 C007 1.4300(19) . ?
C003 C009 1.4340(19) . ?
C003 C00G 1.4276(19) . ?
C004 C007 1.415(2) . ?
C004 C00C 1.397(2) . ?
C004 C00H 1.491(2) . ?
C005 C006 1.4905(19) . ?
C005 C00C 1.395(2) . ?
C005 C00G 1.4114(19) . ?
C006 C00B 1.398(2) . ?
C006 C00J 1.394(2) . ?
C007 C00K 1.4329(19) . ?
C008 C00A 1.414(2) . ?
C008 C00L 1.394(2) . ?
C008 C00P 1.4743(19) . ?
C009 C00A 1.4301(19) . ?
C00A C00D 1.435(2) . ?
C00B H00B 0.9500 . ?
C00B C00M 1.393(2) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00K 1.354(2) . ?
C00E C00F 1.491(2) . ?
C00E C00L 1.388(2) . ?
C00F C00R 1.397(2) . ?
C00F C00V 1.392(2) . ?
C00G C00I 1.4352(19) . ?
C00H C00Q 1.402(2) . ?
C00H C00S 1.391(2) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.347(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.395(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00T 1.385(2) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.386(2) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.390(2) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.390(2) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.394(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.379(2) . ?
C00U C00Y 1.388(2) . ?
C00V H00V 0.9500 . ?
C00V C010 1.391(2) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.383(2) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.389(2) . ?
C010 H010 0.9500 . ?

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
C00E C002 C009 120.08(13) . . ?
C00O C002 C009 118.17(13) . . ?
C00O C002 C00E 121.71(13) . . ?
C009 C003 C007 119.98(12) . . ?
C00G C003 C007 120.17(12) . . ?
C00G C003 C009 119.82(12) . . ?
C00C C004 C007 119.12(13) . . ?
C00H C004 C007 122.18(12) . . ?
C00H C004 C00C 118.69(12) . . ?
C00C C005 C006 118.64(12) . . ?
C00G C005 C006 122.26(12) . . ?
C00G C005 C00C 119.07(13) . . ?
C00B C006 C005 120.99(12) . . ?
C00J C006 C005 120.43(12) . . ?
C00J C006 C00B 118.52(13) . . ?
C004 C007 C003 119.13(12) . . ?
C00K C007 C003 117.97(12) . . ?
C00K C007 C004 122.79(13) . . ?
C00L C008 C00A 119.98(13) . . ?
C00P C008 C00A 125.00(13) . . ?
C00P C008 C00L 114.96(13) . . ?
C003 C009 C002 120.00(12) . . ?
C00A C009 C002 120.01(13) . . ?
C00A C009 C003 119.99(12) . . ?
C009 C00A C008 118.49(13) . . ?
C00D C00A C008 123.09(13) . . ?
C00D C00A C009 118.38(13) . . ?
H00B C00B C006 119.71(8) . . ?
C00M C00B C006 120.58(13) . . ?
C00M C00B H00B 119.71(9) . . ?
C005 C00C C004 122.70(13) . . ?
H00C C00C C004 118.65(8) . . ?
H00C C00C C005 118.65(8) . . ?
H00D C00D C00A 119.35(8) . . ?
C00K C00D C00A 121.30(13) . . ?
C00K C00D H00D 119.35(8) . . ?
C00F C00E C002 122.55(13) . . ?
C00L C00E C002 118.47(13) . . ?
C00L C00E C00F 118.96(12) . . ?
C00R C00F C00E 120.51(13) . . ?
C00V C00F C00E 120.66(13) . . ?
C00V C00F C00R 118.75(14) . . ?
C005 C00G C003 119.43(13) . . ?
C00I C00G C003 118.07(12) . . ?
C00I C00G C005 122.50(12) . . ?
C00Q C00H C004 120.26(13) . . ?
C00S C00H C004 121.42(13) . . ?
C00S C00H C00Q 118.26(13) . . ?
H00I C00I C00G 118.98(8) . . ?
C00O C00I C00G 122.05(13) . . ?
C00O C00I H00I 118.98(8) . . ?
H00J C00J C006 119.60(8) . . ?
C00N C00J C006 120.81(13) . . ?
C00N C00J H00J 119.60(8) . . ?
C00D C00K C007 122.25(13) . . ?
H00K C00K C007 118.87(8) . . ?
H00K C00K C00D 118.87(8) . . ?
C00E C00L C008 122.83(13) . . ?
H00L C00L C008 118.58(8) . . ?
H00L C00L C00E 118.58(8) . . ?
H00M C00M C00B 119.86(9) . . ?
C00T C00M C00B 120.28(14) . . ?
C00T C00M H00M 119.86(9) . . ?
H00N C00N C00J 119.99(8) . . ?
C00T C00N C00J 120.03(14) . . ?
C00T C00N H00N 119.99(9) . . ?
C00I C00O C002 121.60(13) . . ?
H00O C00O C002 119.20(8) . . ?
H00O C00O C00I 119.20(8) . . ?
C008 C00P O001 127.69(14) . . ?
H00P C00P O001 116.16(9) . . ?
H00P C00P C008 116.16(8) . . ?
H00Q C00Q C00H 119.89(9) . . ?
C00W C00Q C00H 120.22(14) . . ?
C00W C00Q H00Q 119.89(9) . . ?
H00R C00R C00F 119.66(9) . . ?
C00X C00R C00F 120.68(14) . . ?
C00X C00R H00R 119.66(9) . . ?
H00S C00S C00H 119.43(9) . . ?
C00Y C00S C00H 121.15(14) . . ?
C00Y C00S H00S 119.43(9) . . ?
C00N C00T C00M 119.79(14) . . ?
H00T C00T C00M 120.10(9) . . ?
H00T C00T C00N 120.10(9) . . ?
C00W C00U H00U 120.31(9) . . ?
C00Y C00U H00U 120.31(9) . . ?
C00Y C00U C00W 119.39(14) . . ?
H00V C00V C00F 119.80(9) . . ?
C010 C00V C00F 120.40(15) . . ?
C010 C00V H00V 119.80(10) . . ?
C00U C00W C00Q 121.02(15) . . ?
H00W C00W C00Q 119.49(9) . . ?
H00W C00W C00U 119.49(9) . . ?
H00X C00X C00R 119.91(9) . . ?
C00Z C00X C00R 120.19(15) . . ?
C00Z C00X H00X 119.91(9) . . ?
C00U C00Y C00S 119.96(15) . . ?
H00Y C00Y C00S 120.02(9) . . ?
H00Y C00Y C00U 120.02(9) . . ?
H00Z C00Z C00X 120.19(9) . . ?
C010 C00Z C00X 119.61(15) . . ?
C010 C00Z H00Z 120.19(9) . . ?
C00Z C010 C00V 120.37(15) . . ?
H010 C010 C00V 119.81(10) . . ?
H010 C010 C00Z 119.81(9) . . ?

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
O001 C00P C008 C00A -9.10(19) . . . . ?
O001 C00P C008 C00L 168.19(16) . . . . ?
C002 C009 C003 C007 -176.91(12) . . . . ?
C002 C009 C003 C00G 5.06(14) . . . . ?
C002 C009 C00A C008 -2.63(14) . . . . ?
C002 C009 C00A C00D 179.84(12) . . . . ?
C002 C00E C00F C00R 59.94(16) . . . . ?
C002 C00E C00F C00V -123.39(15) . . . . ?
C002 C00E C00L C008 -4.17(16) . . . . ?
C002 C00O C00I C00G 1.45(16) . . . . ?
C003 C007 C004 C00C 5.44(15) . . . . ?
C003 C007 C004 C00H -175.62(12) . . . . ?
C003 C007 C00K C00D 1.49(15) . . . . ?
C003 C009 C00A C008 176.97(13) . . . . ?
C003 C009 C00A C00D -0.56(15) . . . . ?
C003 C00G C005 C006 -172.29(12) . . . . ?
C003 C00G C005 C00C 5.89(15) . . . . ?
C003 C00G C00I C00O 3.04(15) . . . . ?
C004 C007 C00K C00D 177.63(13) . . . . ?
C004 C00C C005 C006 175.61(13) . . . . ?
C004 C00C C005 C00G -2.63(16) . . . . ?
C004 C00H C00Q C00W -177.76(13) . . . . ?
C004 C00H C00S C00Y 178.28(13) . . . . ?
C005 C006 C00B C00M 177.08(13) . . . . ?
C005 C006 C00J C00N -177.43(13) . . . . ?
C005 C00G C00I C00O -177.71(14) . . . . ?
C006 C00B C00M C00T 0.24(17) . . . . ?
C006 C00J C00N C00T 0.44(17) . . . . ?
C007 C00K C00D C00A 1.46(16) . . . . ?
C008 C00A C00D C00K -179.34(14) . . . . ?
C008 C00L C00E C00F 174.17(13) . . . . ?
C009 C00A C00D C00K -1.92(15) . . . . ?
C00B C00M C00T C00N -0.17(17) . . . . ?
C00E C00F C00R C00X 177.12(14) . . . . ?
C00E C00F C00V C010 -177.03(15) . . . . ?
C00F C00R C00X C00Z -0.35(18) . . . . ?
C00F C00V C010 C00Z 0.19(19) . . . . ?
C00H C00Q C00W C00U -0.47(17) . . . . ?
C00H C00S C00Y C00U -0.64(17) . . . . ?
C00J C00N C00T C00M -0.17(17) . . . . ?
C00Q C00W C00U C00Y 1.03(17) . . . . ?
C00R C00X C00Z C010 0.22(19) . . . . ?
C00S C00Y C00U C00W -0.48(18) . . . . ?
C00V C010 C00Z C00X -0.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.045 0.000 0.000 473.5 130.3 '2 chloroform'
2 -0.824 0.500 0.500 473.5 130.3 '2 chloroform'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.625
