#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059412
loop_
_publ_author_name
'Mukherjee, Atasi'
'Chakravarty, Manab'
_publ_section_title
;
 Regioisomeric monopyridine-functionalized triarylethene: small AIEgens
 with isomeric effect and an efficient platform for the selective and
 sensitive detection of Pd2+ and Fe3+
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6173
_journal_page_last               6181
_journal_paper_doi               10.1039/D0NJ00306A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C35 H25 N'
_chemical_formula_sum            'C35 H25 N'
_chemical_formula_weight         459.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.421(2)
_cell_angle_beta                 95.716(2)
_cell_angle_gamma                114.431(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3645(2)
_cell_length_b                   9.8616(2)
_cell_length_c                   29.8334(6)
_cell_measurement_reflns_used    14161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.3810
_cell_measurement_theta_min      4.9290
_cell_volume                     2489.29(10)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  88.00   0.50    1.38    --    0.00  37.00  90.00  212
  2  ω    -20.00  13.00   0.50    1.38    --    0.00  77.00-150.00   66
  3  ω     44.00  85.00   0.50    1.38    --    0.00  77.00-150.00   82
  4  ω     58.00  89.00   0.50    1.38    --    0.00  37.00-150.00   62
  5  ω    -88.00  12.00   0.50    1.38    --    0.00 -37.00 120.00  200
  6  ω    -32.00   1.00   0.50    1.38    --    0.00 -57.00-150.00   66
  7  ω      2.00  27.00   0.50    1.38    --    0.00  57.00  30.00   50
  8  ω    -73.00 -46.00   0.50    1.38    --    0.00 -57.00-150.00   54
  9  ω     66.00 123.00   0.50    5.54    --  107.20 -30.00  30.00  114
 10  ω     19.00 112.00   0.50    5.54    --  107.20 -61.00  30.00  186
 11  ω     27.00  59.00   0.50    5.54    --  107.20 -30.00  30.00   64
 12  ω     83.00 110.00   0.50    5.54    --  107.20 -82.00 -60.00   54
 13  ω     89.00 128.00   0.50    5.54    --  107.20  30.00 -60.00   78
 14  ω    142.00 195.00   0.50    5.54    --  107.20  30.00 -60.00  106
 15  ω     21.00  75.00   0.50    5.54    --  107.20 -82.00 -30.00  108
 16  ω     80.00 197.00   0.50    5.54    --  107.20  15.00-120.00  234
 17  ω     25.00 140.00   0.50    5.54    --  107.20 -82.00  30.00  230
 18  ω     18.00 126.00   0.50    5.54    --  107.20 -30.00 120.00  216
 19  ω    158.00 197.00   0.50    5.54    --  107.20  15.00 150.00   78
 20  ω     91.00 140.00   0.50    5.54    --  107.20  15.00 150.00   98
 21  ω     24.00  53.00   0.50    5.54    --  107.20 -61.00-120.00   58
 22  ω     71.00  97.00   0.50    5.54    --  107.20 -61.00-120.00   52
 23  ω     45.00 136.00   0.50    5.54    --  107.20 -82.00-180.00  182
 24  ω     21.00  56.00   0.50    5.54    --  107.20 -82.00 -60.00   70
 25  ω     78.00 139.00   0.50    5.54    --  107.20 -82.00-120.00  122
 26  ω     87.00 134.00   0.50    5.54    --  107.20 -82.00  90.00   94
 27  ω     32.00  62.00   0.50    5.54    --  107.20 -82.00-120.00   60
 28  ω     95.00 137.00   0.50    5.54    --  107.20 -82.00 -30.00   84
 29  ω     76.00 125.00   0.50    5.54    --  107.20 -82.00 120.00   98
 30  ω     29.00  88.00   0.50    5.54    --  107.20 -45.00 -60.00  118
;
_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      0.0781109000
_diffrn_orient_matrix_UB_12      0.0103619000
_diffrn_orient_matrix_UB_13      0.0486738000
_diffrn_orient_matrix_UB_21      0.0386374000
_diffrn_orient_matrix_UB_22      -0.1327106000
_diffrn_orient_matrix_UB_23      -0.0123285000
_diffrn_orient_matrix_UB_31      0.1598037000
_diffrn_orient_matrix_UB_32      0.1089840000
_diffrn_orient_matrix_UB_33      -0.0136570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28630
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.988
_diffrn_reflns_theta_min         4.480
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78058
_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_crystal_colour            white
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1001
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0674P)²+2.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9379
_reflns_number_total             10468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00306a2.cif
_cod_data_source_block           exp_450_np4py
_cod_depositor_comments
;
 Adding full bibliography for 7059411--7059412.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         947.10
_cod_original_formula_moiety         '2(C35 H25 N)'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C60.50 H55 N5.50 O5.50'
_cod_database_code               7059412
_shelx_shelxl_version_number     2016/4
_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.
;
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G), C00L(H00L),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020)
;
_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 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.603
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.7967(3) 0.2476(3) 0.31600(8) 0.0443(5) Uani 1 1 d . . . . .
C002 C 0.3158(2) 0.8277(2) 0.35022(7) 0.0250(4) Uani 1 1 d . . . . .
C003 C 0.5931(3) 1.0234(2) 0.37849(7) 0.0268(4) Uani 1 1 d . . . . .
C004 C 0.3013(2) 0.7227(2) 0.38650(7) 0.0243(4) Uani 1 1 d . . . . .
C005 C 0.7514(3) 1.1062(2) 0.36985(8) 0.0289(4) Uani 1 1 d . . . . .
C006 C 0.1099(2) 1.0110(2) 0.16087(7) 0.0267(4) Uani 1 1 d . . . . .
C007 C -0.2788(2) 0.6276(2) 0.04937(7) 0.0260(4) Uani 1 1 d . . . . .
H007 H -0.370193 0.600652 0.029265 0.031 Uiso 1 1 calc R . . . .
C008 C -0.1844(2) 0.5492(2) 0.04625(7) 0.0249(4) Uani 1 1 d . . . . .
C009 C 0.0231(3) 0.7253(2) 0.32098(7) 0.0274(4) Uani 1 1 d . . . . .
C00A C -0.3352(2) 0.8208(2) 0.17443(7) 0.0264(4) Uani 1 1 d . . . . .
C00B C 0.1906(2) 0.8281(2) 0.32359(7) 0.0280(4) Uani 1 1 d . . . . .
H00B H 0.213949 0.904550 0.304117 0.034 Uiso 1 1 calc R . . . .
C00C C -0.6568(3) 0.6347(2) 0.17989(7) 0.0268(4) Uani 1 1 d . . . . .
C00D C -0.1677(2) 0.9219(2) 0.17424(7) 0.0280(4) Uani 1 1 d . . . . .
H00D H -0.130124 1.007699 0.193669 0.034 Uiso 1 1 calc R . . . .
C00E C -0.1024(2) 0.7865(2) 0.11289(7) 0.0247(4) Uani 1 1 d . . . . .
C00F C -0.2386(2) 0.7444(2) 0.08177(7) 0.0261(4) Uani 1 1 d . . . . .
H00F H -0.302565 0.795392 0.082918 0.031 Uiso 1 1 calc R . . . .
C00G C -0.4457(3) 0.8806(2) 0.17897(7) 0.0287(4) Uani 1 1 d . . . . .
H00G H -0.412641 0.983646 0.180068 0.034 Uiso 1 1 calc R . . . .
C00H C 0.2515(2) 0.4045(2) 0.48693(7) 0.0291(4) Uani 1 1 d . . . . .
C00I C -0.0612(2) 0.9064(2) 0.14956(7) 0.0257(4) Uani 1 1 d . . . . .
C00J C -0.3039(2) 0.5349(2) 0.31518(7) 0.0270(4) Uani 1 1 d . . . . .
C00K C -0.2329(2) 0.4189(2) 0.01303(7) 0.0273(4) Uani 1 1 d . . . . .
C00L C 0.1902(2) 0.6950(2) 0.41684(7) 0.0269(4) Uani 1 1 d . . . . .
H00L H 0.124880 0.745064 0.415229 0.032 Uiso 1 1 calc R . . . .
C00M C 0.2728(2) 0.5172(2) 0.45319(7) 0.0272(4) Uani 1 1 d . . . . .
C00N C 0.2031(3) 1.0872(2) 0.12663(8) 0.0279(4) Uani 1 1 d . . . . .
C00O C -0.0046(2) 0.7129(2) 0.10842(7) 0.0272(4) Uani 1 1 d . . . . .
H00O H 0.089809 0.743215 0.127418 0.033 Uiso 1 1 calc R . . . .
C00P C -0.1884(3) 0.4799(2) 0.32370(7) 0.0289(4) Uani 1 1 d . . . . .
H00P H -0.219912 0.378751 0.327572 0.035 Uiso 1 1 calc R . . . .
C00Q C -0.0460(2) 0.5959(2) 0.07621(7) 0.0279(4) Uani 1 1 d . . . . .
H00Q H 0.019859 0.547047 0.074449 0.034 Uiso 1 1 calc R . . . .
C00R C 0.4796(2) 0.9309(2) 0.34236(7) 0.0264(4) Uani 1 1 d . . . . .
C00S C 0.2196(3) 0.4268(3) 0.53035(8) 0.0322(5) Uani 1 1 d . . . . .
H00S H 0.216105 0.516538 0.538987 0.039 Uiso 1 1 calc R . . . .
C00T C 0.1786(3) 1.0314(3) 0.20484(8) 0.0316(5) Uani 1 1 d . . . . .
H00T H 0.116347 0.985561 0.227225 0.038 Uiso 1 1 calc R . . . .
C00U C -0.6029(3) 0.7899(2) 0.18184(7) 0.0284(4) Uani 1 1 d . . . . .
H00U H -0.673376 0.832697 0.185111 0.034 Uiso 1 1 calc R . . . .
C00V C 0.4019(2) 0.6504(2) 0.39110(7) 0.0280(4) Uani 1 1 d . . . . .
H00V H 0.480168 0.670791 0.372105 0.034 Uiso 1 1 calc R . . . .
C00W C -0.3900(3) 0.6655(2) 0.17286(7) 0.0298(5) Uani 1 1 d . . . . .
H00W H -0.319250 0.622674 0.170111 0.036 Uiso 1 1 calc R . . . .
C00X C 0.3691(3) 1.1746(2) 0.13866(8) 0.0307(5) Uani 1 1 d . . . . .
C00Y C 0.1377(3) 1.0861(2) 0.08150(8) 0.0299(4) Uani 1 1 d . . . . .
H00Y H 0.029534 1.033296 0.073257 0.036 Uiso 1 1 calc R . . . .
C00Z C 0.1757(2) 0.5937(2) 0.44940(7) 0.0278(4) Uani 1 1 d . . . . .
H00Z H 0.100072 0.576198 0.469120 0.033 Uiso 1 1 calc R . . . .
C010 C -0.4729(3) 0.4368(2) 0.31478(7) 0.0289(4) Uani 1 1 d . . . . .
C011 C 0.5247(3) 0.9319(2) 0.29991(8) 0.0313(5) Uani 1 1 d . . . . .
H011 H 0.450360 0.874038 0.276187 0.038 Uiso 1 1 calc R . . . .
C012 C -0.0928(3) 0.7792(2) 0.31065(8) 0.0318(5) Uani 1 1 d . . . . .
H012 H -0.061665 0.879564 0.305536 0.038 Uiso 1 1 calc R . . . .
C013 C -0.3076(3) 0.4157(3) -0.03001(7) 0.0300(4) Uani 1 1 d . . . . .
H013 H -0.322670 0.499008 -0.038935 0.036 Uiso 1 1 calc R . . . .
C014 C 0.5538(3) 1.0421(2) 0.42233(8) 0.0312(5) Uani 1 1 d . . . . .
H014 H 0.449604 0.992969 0.428229 0.037 Uiso 1 1 calc R . . . .
N015 N -1.1487(3) 0.3496(3) 0.18390(8) 0.0528(6) Uani 1 1 d . . . . .
C016 C 0.3869(3) 0.5483(2) 0.42367(8) 0.0299(4) Uani 1 1 d . . . . .
H016 H 0.454011 0.500169 0.425772 0.036 Uiso 1 1 calc R . . . .
C017 C 0.4348(3) 1.1877(2) 0.18445(9) 0.0354(5) Uani 1 1 d . . . . .
H017 H 0.542689 1.242987 0.192450 0.043 Uiso 1 1 calc R . . . .
C018 C -0.5467(3) 0.5745(2) 0.17531(7) 0.0296(4) Uani 1 1 d . . . . .
H018 H -0.579976 0.471503 0.173891 0.036 Uiso 1 1 calc R . . . .
C019 C -0.2523(3) 0.6865(2) 0.30792(8) 0.0316(5) Uani 1 1 d . . . . .
H019 H -0.326207 0.725574 0.301156 0.038 Uiso 1 1 calc R . . . .
C01A C -0.0302(3) 0.5713(2) 0.32646(7) 0.0291(4) Uani 1 1 d . . . . .
H01A H 0.043099 0.530931 0.332055 0.035 Uiso 1 1 calc R . . . .
C01B C 0.7937(3) 1.1005(3) 0.32568(8) 0.0329(5) Uani 1 1 d . . . . .
H01B H 0.897938 1.152456 0.320202 0.040 Uiso 1 1 calc R . . . .
C01C C 0.3411(3) 1.1200(3) 0.21683(8) 0.0338(5) Uani 1 1 d . . . . .
H01C H 0.384678 1.132360 0.246866 0.041 Uiso 1 1 calc R . . . .
C01D C -0.8251(3) 0.5366(3) 0.18201(8) 0.0313(5) Uani 1 1 d . . . . .
C01E C -0.5917(3) 0.4578(3) 0.28809(8) 0.0340(5) Uani 1 1 d . . . . .
H01E H -0.566192 0.535950 0.269205 0.041 Uiso 1 1 calc R . . . .
C01F C 0.8667(3) 1.1948(2) 0.40572(9) 0.0360(5) Uani 1 1 d . . . . .
H01F H 0.971534 1.245685 0.400576 0.043 Uiso 1 1 calc R . . . .
C01G C -0.5230(3) 0.3174(2) 0.34242(8) 0.0325(5) Uani 1 1 d . . . . .
H01G H -0.449267 0.298129 0.361228 0.039 Uiso 1 1 calc R . . . .
C01H C 0.6811(3) 1.0187(3) 0.29143(8) 0.0336(5) Uani 1 1 d . . . . .
H01H H 0.707431 1.020009 0.262150 0.040 Uiso 1 1 calc R . . . .
C01I C -0.3598(3) 0.2901(3) -0.05966(8) 0.0346(5) Uani 1 1 d . . . . .
H01I H -0.409084 0.289664 -0.088343 0.042 Uiso 1 1 calc R . . . .
C01J C 0.4619(3) 1.2476(3) 0.10467(9) 0.0380(5) Uani 1 1 d . . . . .
H01J H 0.570296 1.301662 0.112042 0.046 Uiso 1 1 calc R . . . .
C01K C -0.9185(3) 0.5756(3) 0.20855(8) 0.0388(5) Uani 1 1 d . . . . .
H01K H -0.875187 0.665455 0.226257 0.047 Uiso 1 1 calc R . . . .
C01L C 0.1927(3) 0.3179(3) 0.56115(8) 0.0372(5) Uani 1 1 d . . . . .
H01L H 0.171883 0.334956 0.590084 0.045 Uiso 1 1 calc R . . . .
C01M C 0.6659(3) 1.1307(3) 0.45584(8) 0.0370(5) Uani 1 1 d . . . . .
H01M H 0.637587 1.141951 0.484247 0.044 Uiso 1 1 calc R . . . .
C01N C 0.2317(3) 1.1617(3) 0.05004(9) 0.0381(5) Uani 1 1 d . . . . .
H01N H 0.186572 1.160985 0.020776 0.046 Uiso 1 1 calc R . . . .
C01O C -0.8989(3) 0.3995(3) 0.15651(9) 0.0379(5) Uani 1 1 d . . . . .
H01O H -0.842052 0.367207 0.138399 0.045 Uiso 1 1 calc R . . . .
C01P C 0.3963(3) 1.2407(3) 0.06144(10) 0.0427(6) Uani 1 1 d . . . . .
H01P H 0.459846 1.288015 0.039451 0.051 Uiso 1 1 calc R . . . .
C01Q C 0.8245(3) 1.2054(3) 0.44766(9) 0.0399(5) Uani 1 1 d . . . . .
H01Q H 0.901031 1.262418 0.471059 0.048 Uiso 1 1 calc R . . . .
C01R C 0.2587(3) 0.2700(3) 0.47512(9) 0.0429(6) Uani 1 1 d . . . . .
H01R H 0.282658 0.253416 0.446544 0.051 Uiso 1 1 calc R . . . .
C01S C -0.6829(3) 0.2279(3) 0.34169(9) 0.0394(5) Uani 1 1 d . . . . .
H01S H -0.712740 0.148981 0.360328 0.047 Uiso 1 1 calc R . . . .
C01T C -0.7486(3) 0.3613(3) 0.28980(9) 0.0407(6) Uani 1 1 d . . . . .
H01T H -0.825403 0.377369 0.271337 0.049 Uiso 1 1 calc R . . . .
C01U C -0.2108(3) 0.2926(3) 0.02521(9) 0.0396(5) Uani 1 1 d . . . . .
H01U H -0.159700 0.292816 0.053598 0.047 Uiso 1 1 calc R . . . .
C01V C -1.0757(3) 0.4802(4) 0.20838(9) 0.0495(7) Uani 1 1 d . . . . .
H01V H -1.134980 0.508756 0.226597 0.059 Uiso 1 1 calc R . . . .
C01W C -0.3390(3) 0.1654(3) -0.04683(9) 0.0417(6) Uani 1 1 d . . . . .
H01W H -0.375234 0.080668 -0.066675 0.050 Uiso 1 1 calc R . . . .
C01X C -0.2643(4) 0.1669(3) -0.00454(9) 0.0473(6) Uani 1 1 d . . . . .
H01X H -0.249639 0.083077 0.004093 0.057 Uiso 1 1 calc R . . . .
C01Y C -1.0577(3) 0.3124(3) 0.15861(10) 0.0498(7) Uani 1 1 d . . . . .
H01Y H -1.104609 0.221776 0.141305 0.060 Uiso 1 1 calc R . . . .
C01Z C 0.1972(3) 0.1840(3) 0.54841(10) 0.0466(6) Uani 1 1 d . . . . .
H01Z H 0.177834 0.109912 0.568634 0.056 Uiso 1 1 calc R . . . .
C020 C 0.2305(4) 0.1607(3) 0.50570(10) 0.0507(7) Uani 1 1 d . . . . .
H020 H 0.234044 0.070789 0.497283 0.061 Uiso 1 1 calc R . . . .
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'
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
C01T N001 C01S 115.8(2) . . ?
C004 C002 C00R 116.72(17) . . ?
C00B C002 C004 123.42(19) . . ?
C00B C002 C00R 119.78(18) . . ?
C005 C003 C00R 118.77(19) . . ?
C005 C003 C014 118.0(2) . . ?
C014 C003 C00R 123.1(2) . . ?
C00L C004 C002 121.83(18) . . ?
C00L C004 C00V 118.09(19) . . ?
C00V C004 C002 120.07(18) . . ?
C003 C005 C01B 120.1(2) . . ?
C003 C005 C01F 119.5(2) . . ?
C01B C005 C01F 120.4(2) . . ?
C00N C006 C00I 121.23(19) . . ?
C00T C006 C00I 119.24(19) . . ?
C00T C006 C00N 119.5(2) . . ?
C008 C007 H007 119.3 . . ?
C00F C007 H007 119.3 . . ?
C00F C007 C008 121.34(19) . . ?
C007 C008 C00K 120.96(19) . . ?
C00Q C008 C007 117.57(19) . . ?
C00Q C008 C00K 121.45(18) . . ?
C012 C009 C00B 119.49(19) . . ?
C012 C009 C01A 117.0(2) . . ?
C01A C009 C00B 123.46(19) . . ?
C00G C00A C00D 119.57(19) . . ?
C00W C00A C00D 122.96(18) . . ?
C00W C00A C00G 117.36(19) . . ?
C002 C00B C009 129.31(19) . . ?
C002 C00B H00B 115.3 . . ?
C009 C00B H00B 115.3 . . ?
C00U C00C C018 117.92(19) . . ?
C00U C00C C01D 121.17(18) . . ?
C018 C00C C01D 120.91(19) . . ?
C00A C00D H00D 115.7 . . ?
C00I C00D C00A 128.5(2) . . ?
C00I C00D H00D 115.7 . . ?
C00F C00E C00I 121.63(18) . . ?
C00O C00E C00F 117.95(19) . . ?
C00O C00E C00I 120.42(18) . . ?
C007 C00F C00E 120.62(18) . . ?
C007 C00F H00F 119.7 . . ?
C00E C00F H00F 119.7 . . ?
C00A C00G H00G 119.3 . . ?
C00U C00G C00A 121.5(2) . . ?
C00U C00G H00G 119.3 . . ?
C00S C00H C00M 121.8(2) . . ?
C00S C00H C01R 118.1(2) . . ?
C01R C00H C00M 120.1(2) . . ?
C00D C00I C006 118.64(19) . . ?
C00D C00I C00E 123.77(19) . . ?
C00E C00I C006 117.53(17) . . ?
C00P C00J C010 121.04(19) . . ?
C019 C00J C00P 117.48(19) . . ?
C019 C00J C010 121.47(19) . . ?
C013 C00K C008 121.62(19) . . ?
C013 C00K C01U 118.1(2) . . ?
C01U C00K C008 120.2(2) . . ?
C004 C00L H00L 119.6 . . ?
C00Z C00L C004 120.79(19) . . ?
C00Z C00L H00L 119.6 . . ?
C00Z C00M C00H 120.64(19) . . ?
C016 C00M C00H 121.55(19) . . ?
C016 C00M C00Z 117.79(19) . . ?
C006 C00N C00X 118.8(2) . . ?
C00Y C00N C006 123.0(2) . . ?
C00Y C00N C00X 118.2(2) . . ?
C00E C00O H00O 119.5 . . ?
C00Q C00O C00E 120.98(19) . . ?
C00Q C00O H00O 119.5 . . ?
C00J C00P H00P 119.1 . . ?
C01A C00P C00J 121.76(19) . . ?
C01A C00P H00P 119.1 . . ?
C008 C00Q H00Q 119.3 . . ?
C00O C00Q C008 121.41(19) . . ?
C00O C00Q H00Q 119.3 . . ?
C003 C00R C002 121.53(18) . . ?
C011 C00R C002 119.3(2) . . ?
C011 C00R C003 119.0(2) . . ?
C00H C00S H00S 119.3 . . ?
C01L C00S C00H 121.5(2) . . ?
C01L C00S H00S 119.3 . . ?
C006 C00T H00T 119.2 . . ?
C006 C00T C01C 121.6(2) . . ?
C01C C00T H00T 119.2 . . ?
C00C C00U H00U 119.6 . . ?
C00G C00U C00C 120.73(19) . . ?
C00G C00U H00U 119.6 . . ?
C004 C00V H00V 119.5 . . ?
C016 C00V C004 120.99(19) . . ?
C016 C00V H00V 119.5 . . ?
C00A C00W H00W 119.3 . . ?
C018 C00W C00A 121.37(19) . . ?
C018 C00W H00W 119.3 . . ?
C017 C00X C00N 119.2(2) . . ?
C01J C00X C00N 118.8(2) . . ?
C01J C00X C017 122.0(2) . . ?
C00N C00Y H00Y 119.6 . . ?
C01N C00Y C00N 120.8(2) . . ?
C01N C00Y H00Y 119.6 . . ?
C00L C00Z C00M 121.30(19) . . ?
C00L C00Z H00Z 119.3 . . ?
C00M C00Z H00Z 119.3 . . ?
C01E C010 C00J 122.9(2) . . ?
C01E C010 C01G 116.0(2) . . ?
C01G C010 C00J 121.1(2) . . ?
C00R C011 H011 119.2 . . ?
C00R C011 C01H 121.6(2) . . ?
C01H C011 H011 119.2 . . ?
C009 C012 H012 119.2 . . ?
C019 C012 C009 121.5(2) . . ?
C019 C012 H012 119.2 . . ?
C00K C013 H013 119.6 . . ?
C01I C013 C00K 120.8(2) . . ?
C01I C013 H013 119.6 . . ?
C003 C014 H014 119.4 . . ?
C01M C014 C003 121.2(2) . . ?
C01M C014 H014 119.4 . . ?
C01V N015 C01Y 115.5(2) . . ?
C00M C016 H016 119.5 . . ?
C00V C016 C00M 120.97(19) . . ?
C00V C016 H016 119.5 . . ?
C00X C017 H017 119.7 . . ?
C01C C017 C00X 120.7(2) . . ?
C01C C017 H017 119.7 . . ?
C00C C018 H018 119.4 . . ?
C00W C018 C00C 121.1(2) . . ?
C00W C018 H018 119.4 . . ?
C00J C019 H019 119.5 . . ?
C012 C019 C00J 120.97(19) . . ?
C012 C019 H019 119.5 . . ?
C009 C01A H01A 119.4 . . ?
C00P C01A C009 121.17(19) . . ?
C00P C01A H01A 119.4 . . ?
C005 C01B H01B 120.1 . . ?
C01H C01B C005 119.7(2) . . ?
C01H C01B H01B 120.1 . . ?
C00T C01C H01C 119.9 . . ?
C017 C01C C00T 120.1(2) . . ?
C017 C01C H01C 119.9 . . ?
C01K C01D C00C 122.4(2) . . ?
C01K C01D C01O 116.7(2) . . ?
C01O C01D C00C 120.8(2) . . ?
C010 C01E H01E 120.2 . . ?
C01T C01E C010 119.7(2) . . ?
C01T C01E H01E 120.2 . . ?
C005 C01F H01F 119.9 . . ?
C01Q C01F C005 120.3(2) . . ?
C01Q C01F H01F 119.9 . . ?
C010 C01G H01G 120.1 . . ?
C01S C01G C010 119.8(2) . . ?
C01S C01G H01G 120.1 . . ?
C011 C01H H01H 119.7 . . ?
C01B C01H C011 120.6(2) . . ?
C01B C01H H01H 119.7 . . ?
C013 C01I H01I 119.9 . . ?
C01W C01I C013 120.2(2) . . ?
C01W C01I H01I 119.9 . . ?
C00X C01J H01J 119.3 . . ?
C01P C01J C00X 121.5(2) . . ?
C01P C01J H01J 119.3 . . ?
C01D C01K H01K 120.2 . . ?
C01V C01K C01D 119.6(3) . . ?
C01V C01K H01K 120.2 . . ?
C00S C01L H01L 120.3 . . ?
C01Z C01L C00S 119.5(2) . . ?
C01Z C01L H01L 120.3 . . ?
C014 C01M H01M 119.9 . . ?
C014 C01M C01Q 120.3(2) . . ?
C01Q C01M H01M 119.9 . . ?
C00Y C01N H01N 119.6 . . ?
C00Y C01N C01P 120.8(2) . . ?
C01P C01N H01N 119.6 . . ?
C01D C01O H01O 120.5 . . ?
C01Y C01O C01D 119.1(2) . . ?
C01Y C01O H01O 120.5 . . ?
C01J C01P C01N 119.8(2) . . ?
C01J C01P H01P 120.1 . . ?
C01N C01P H01P 120.1 . . ?
C01F C01Q C01M 120.6(2) . . ?
C01F C01Q H01Q 119.7 . . ?
C01M C01Q H01Q 119.7 . . ?
C00H C01R H01R 119.8 . . ?
C020 C01R C00H 120.5(2) . . ?
C020 C01R H01R 119.8 . . ?
N001 C01S C01G 124.2(2) . . ?
N001 C01S H01S 117.9 . . ?
C01G C01S H01S 117.9 . . ?
N001 C01T C01E 124.5(2) . . ?
N001 C01T H01T 117.7 . . ?
C01E C01T H01T 117.7 . . ?
C00K C01U H01U 119.6 . . ?
C01X C01U C00K 120.7(2) . . ?
C01X C01U H01U 119.6 . . ?
N015 C01V C01K 124.6(3) . . ?
N015 C01V H01V 117.7 . . ?
C01K C01V H01V 117.7 . . ?
C01I C01W H01W 120.1 . . ?
C01X C01W C01I 119.8(2) . . ?
C01X C01W H01W 120.1 . . ?
C01U C01X H01X 119.9 . . ?
C01W C01X C01U 120.3(2) . . ?
C01W C01X H01X 119.9 . . ?
N015 C01Y C01O 124.6(3) . . ?
N015 C01Y H01Y 117.7 . . ?
C01O C01Y H01Y 117.7 . . ?
C01L C01Z H01Z 120.1 . . ?
C020 C01Z C01L 119.9(2) . . ?
C020 C01Z H01Z 120.1 . . ?
C01R C020 H020 119.7 . . ?
C01Z C020 C01R 120.6(2) . . ?
C01Z C020 H020 119.7 . . ?
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 C01S 1.333(3) . ?
N001 C01T 1.330(3) . ?
C002 C004 1.493(3) . ?
C002 C00B 1.351(3) . ?
C002 C00R 1.495(3) . ?
C003 C005 1.419(3) . ?
C003 C00R 1.430(3) . ?
C003 C014 1.422(3) . ?
C004 C00L 1.394(3) . ?
C004 C00V 1.396(3) . ?
C005 C01B 1.420(3) . ?
C005 C01F 1.420(3) . ?
C006 C00I 1.501(3) . ?
C006 C00N 1.429(3) . ?
C006 C00T 1.374(3) . ?
C007 H007 0.9300 . ?
C007 C008 1.402(3) . ?
C007 C00F 1.384(3) . ?
C008 C00K 1.485(3) . ?
C008 C00Q 1.396(3) . ?
C009 C00B 1.466(3) . ?
C009 C012 1.406(3) . ?
C009 C01A 1.408(3) . ?
C00A C00D 1.470(3) . ?
C00A C00G 1.403(3) . ?
C00A C00W 1.397(3) . ?
C00B H00B 0.9300 . ?
C00C C00U 1.397(3) . ?
C00C C018 1.401(3) . ?
C00C C01D 1.478(3) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.352(3) . ?
C00E C00F 1.403(3) . ?
C00E C00I 1.489(3) . ?
C00E C00O 1.398(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00U 1.383(3) . ?
C00H C00M 1.483(3) . ?
C00H C00S 1.390(3) . ?
C00H C01R 1.395(3) . ?
C00J C00P 1.402(3) . ?
C00J C010 1.473(3) . ?
C00J C019 1.398(3) . ?
C00K C013 1.393(3) . ?
C00K C01U 1.395(3) . ?
C00L H00L 0.9300 . ?
C00L C00Z 1.387(3) . ?
C00M C00Z 1.400(3) . ?
C00M C016 1.393(3) . ?
C00N C00X 1.433(3) . ?
C00N C00Y 1.421(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.381(3) . ?
C00P H00P 0.9300 . ?
C00P C01A 1.372(3) . ?
C00Q H00Q 0.9300 . ?
C00R C011 1.373(3) . ?
C00S H00S 0.9300 . ?
C00S C01L 1.390(3) . ?
C00T H00T 0.9300 . ?
C00T C01C 1.408(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C016 1.391(3) . ?
C00W H00W 0.9300 . ?
C00W C018 1.379(3) . ?
C00X C017 1.421(3) . ?
C00X C01J 1.413(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01N 1.367(3) . ?
C00Z H00Z 0.9300 . ?
C010 C01E 1.392(3) . ?
C010 C01G 1.398(3) . ?
C011 H011 0.9300 . ?
C011 C01H 1.410(3) . ?
C012 H012 0.9300 . ?
C012 C019 1.384(3) . ?
C013 H013 0.9300 . ?
C013 C01I 1.384(3) . ?
C014 H014 0.9300 . ?
C014 C01M 1.361(3) . ?
N015 C01V 1.336(4) . ?
N015 C01Y 1.343(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01C 1.366(4) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01H 1.359(3) . ?
C01C H01C 0.9300 . ?
C01D C01K 1.393(3) . ?
C01D C01O 1.398(3) . ?
C01E H01E 0.9300 . ?
C01E C01T 1.388(3) . ?
C01F H01F 0.9300 . ?
C01F C01Q 1.364(4) . ?
C01G H01G 0.9300 . ?
C01G C01S 1.386(3) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01W 1.379(4) . ?
C01J H01J 0.9300 . ?
C01J C01P 1.360(4) . ?
C01K H01K 0.9300 . ?
C01K C01V 1.381(4) . ?
C01L H01L 0.9300 . ?
C01L C01Z 1.384(4) . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.409(4) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.410(4) . ?
C01O H01O 0.9300 . ?
C01O C01Y 1.385(4) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C020 1.388(4) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01X 1.385(4) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01X 1.377(4) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C020 1.377(4) . ?
C020 H020 0.9300 . ?
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 -0.771 -0.244 -0.944 876.4 7.2 C3H8CO2
2 0.125 0.778 0.375 0.0 0.0 ?
3 0.292 0.000 0.512 0.0 0.0 ?
4 0.708 0.000 0.487 0.0 0.0 ?
5 0.875 0.222 0.625 0.0 0.0 ?
