#------------------------------------------------------------------------------
#$Date: 2025-07-04 18:54:13 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575046.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_1575046
loop_
_publ_author_name
'Chen, Jing-Hua'
'Luo, Jian-Bin'
'He, Zi-Lin'
'Peng, Qing-Peng'
'Wei, Jun-Hua'
'Zhang, Zhi-Zhong'
'Guo, Xiu-Xian'
'Kuang, Dai-Bin'
_publ_section_title
;
 An anti-thermal-quenching organic--inorganic hybrid manganese-based
 single-crystal scintillator for high-temperature X-ray imaging
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9375
_journal_page_last               9384
_journal_paper_doi               10.1039/D4SC08499C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(Br), C24 H30 N P'
_chemical_formula_sum            'C24 H29.5 Br2 N P'
_chemical_formula_weight         522.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.431(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4156(19)
_cell_length_b                   14.9303(8)
_cell_length_c                   11.6527(7)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      2.9110
_cell_volume                     4675.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   1.00   50.00    --   19.90 -77.00   0.00   26
  2  ω     -5.00  91.00   1.00   50.00    --   19.90  38.00-120.00   96
  3  ω     12.00  46.00   1.00   50.00    --   19.90 -72.00  89.00   34
  4  ω    -17.00  47.00   1.00   50.00    --   19.90 -57.00  30.00   64
  5  ω    -29.00  21.00   1.00   50.00    --   19.90 -77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007780000
_diffrn_orient_matrix_UB_12      -0.0345594000
_diffrn_orient_matrix_UB_13      -0.0420768000
_diffrn_orient_matrix_UB_21      0.0224754000
_diffrn_orient_matrix_UB_22      0.0161770000
_diffrn_orient_matrix_UB_23      -0.0137979000
_diffrn_orient_matrix_UB_31      0.0138258000
_diffrn_orient_matrix_UB_32      -0.0282770000
_diffrn_orient_matrix_UB_33      0.0435505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.480
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0509
_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)+(0.0338P)²+0.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7069
_reflns_number_total             10305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08499c2.cif
_cod_data_source_block           a24031104a0084_auto
_cod_original_formula_sum        'C24 H29.50 Br2 N P'
_cod_database_code               1575046
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         CHPBrN
_chemical_oxdiff_usercomment     1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00l,H00m), C00M(H00n,H00r), C00N(H00a,H00b), C00R(H00s,H00w), C00X(H00c,
 H00d), C00Z(H00z,H), C012(H01a,H01b), C019(H01c,H01d)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00x), C00Y(H00Y), C010(H010), C011(H011), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01k),
 C01B(H01l), C01C(H01m), C01D(H01n), C01E(H01o), C01F(H01p), C01G(H01q)
2.d Idealised Me refined as rotating group:
 C01H(H01e,H01f,H01g), C01I(H01h,H01i,H01j), C01J(H01r,H01s,H01t), C01K(H01u,
 H01v,H01w)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br01 Br 0.32258(2) 0.74732(3) 0.63091(4) 0.03275(12) Uani 1 1 d . . . . .
Br02 Br -0.01011(2) 0.98639(3) 0.74423(4) 0.03459(13) Uani 1 1 d . . . . .
Br03 Br 0.51456(2) 0.01856(3) 0.75205(4) 0.03508(13) Uani 1 1 d . . . . .
Br04 Br 0.17775(2) 0.27478(3) 0.82798(4) 0.03717(13) Uani 1 1 d . . . . .
P005 P 0.13331(4) 0.59832(6) 0.55408(8) 0.0195(2) Uani 1 1 d . . . . .
P006 P 0.36644(4) 0.40787(6) 0.43091(9) 0.0209(2) Uani 1 1 d . . . . .
N007 N 0.40977(15) 0.7956(2) 0.4990(3) 0.0391(10) Uani 1 1 d . . . . .
H007 H 0.381670 0.760274 0.519306 0.047 Uiso 1 1 calc R U . . .
N008 N 0.08944(16) 0.2124(2) 0.6199(3) 0.0362(10) Uani 1 1 d . . . . .
C009 C 0.10161(15) 0.7038(2) 0.5421(3) 0.0193(9) Uani 1 1 d . . . . .
C00A C 0.16992(16) 0.5912(2) 0.4427(3) 0.0197(9) Uani 1 1 d . . . . .
C00B C 0.32985(15) 0.4112(2) 0.2849(3) 0.0203(9) Uani 1 1 d . . . . .
C00C C 0.17057(15) 0.5964(2) 0.6987(3) 0.0198(9) Uani 1 1 d . . . . .
C00D C 0.39586(15) 0.2999(2) 0.4519(3) 0.0207(9) Uani 1 1 d . . . . .
C00E C 0.22124(16) 0.5982(2) 0.4686(3) 0.0236(9) Uani 1 1 d . . . . .
H00E H 0.238427 0.602333 0.547616 0.028 Uiso 1 1 calc R U . . .
C00F C 0.20719(17) 0.6621(2) 0.7315(3) 0.0268(10) Uani 1 1 d . . . . .
H00F H 0.212806 0.705440 0.675810 0.032 Uiso 1 1 calc R U . . .
C00G C 0.42332(16) 0.2806(2) 0.5632(3) 0.0248(9) Uani 1 1 d . . . . .
H00G H 0.426849 0.324322 0.623494 0.030 Uiso 1 1 calc R U . . .
C00H C 0.08176(16) 0.8496(2) 0.4571(3) 0.0269(10) Uani 1 1 d . . . . .
H00H H 0.083988 0.892893 0.398562 0.032 Uiso 1 1 calc R U . . .
C00I C 0.14467(17) 0.5837(2) 0.3262(3) 0.0252(9) Uani 1 1 d . . . . .
H00I H 0.109479 0.577846 0.308333 0.030 Uiso 1 1 calc R U . . .
C00J C 0.05398(16) 0.8675(2) 0.5409(3) 0.0250(9) Uani 1 1 d . . . . .
H00J H 0.037627 0.923580 0.540718 0.030 Uiso 1 1 calc R U . . .
C00K C 0.07280(16) 0.7226(3) 0.6256(3) 0.0258(10) Uani 1 1 d . . . . .
H00K H 0.069195 0.678780 0.682523 0.031 Uiso 1 1 calc R U . . .
C00L C 0.39695(15) 0.5883(2) 0.4208(3) 0.0245(9) Uani 1 1 d . . . . .
H00L H 0.377106 0.591710 0.340116 0.029 Uiso 1 1 calc R U . . .
H00M H 0.375645 0.608066 0.475439 0.029 Uiso 1 1 calc R U . . .
C00M C 0.42812(17) 0.7464(2) 0.4039(3) 0.0272(10) Uani 1 1 d . . . . .
H00N H 0.457579 0.778180 0.386952 0.033 Uiso 1 1 calc R U . . .
H00R H 0.401922 0.748096 0.332028 0.033 Uiso 1 1 calc R U . . .
C00N C 0.08691(15) 0.5123(2) 0.5336(3) 0.0236(9) Uani 1 1 d . . . . .
H00A H 0.068014 0.516947 0.597444 0.028 Uiso 1 1 calc R U . . .
H00B H 0.063321 0.524067 0.459075 0.028 Uiso 1 1 calc R U . . .
C00O C 0.10652(16) 0.7682(2) 0.4581(3) 0.0230(9) Uani 1 1 d . . . . .
H00O H 0.126627 0.756461 0.402133 0.028 Uiso 1 1 calc R U . . .
C00P C 0.16187(16) 0.5349(2) 0.7824(3) 0.0255(10) Uani 1 1 d . . . . .
H00P H 0.136628 0.490870 0.762374 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.18997(17) 0.5382(3) 0.8944(3) 0.0291(10) Uani 1 1 d . . . . .
H00Q H 0.184052 0.496165 0.951302 0.035 Uiso 1 1 calc R U . . .
C00R C 0.41415(15) 0.4912(2) 0.4490(3) 0.0236(9) Uani 1 1 d . . . . .
H00S H 0.432536 0.489054 0.531147 0.028 Uiso 1 1 calc R U . . .
H00W H 0.437884 0.475036 0.398490 0.028 Uiso 1 1 calc R U . . .
C00S C 0.32876(16) 0.4164(2) 0.5403(3) 0.0245(10) Uani 1 1 d . . . . .
C00T C 0.04972(16) 0.8042(3) 0.6256(3) 0.0274(10) Uani 1 1 d . . . . .
H00T H 0.030813 0.817299 0.683611 0.033 Uiso 1 1 calc R U . . .
C00U C 0.23498(17) 0.6645(3) 0.8430(3) 0.0294(10) Uani 1 1 d . . . . .
H00U H 0.259950 0.708914 0.864214 0.035 Uiso 1 1 calc R U . . .
C00V C 0.22232(17) 0.5938(2) 0.2634(3) 0.0280(10) Uani 1 1 d . . . . .
H00V H 0.240445 0.596225 0.201950 0.034 Uiso 1 1 calc R U . . .
C00W C 0.39054(17) 0.2363(2) 0.3622(3) 0.0270(10) Uani 1 1 d . . . . .
H00X H 0.371211 0.248929 0.286894 0.032 Uiso 1 1 calc R U . . .
C00X C 0.06094(17) 0.3530(3) 0.5058(4) 0.0306(10) Uani 1 1 d . . . . .
H00C H 0.040973 0.361705 0.567018 0.037 Uiso 1 1 calc R U . . .
H00D H 0.039818 0.369521 0.429680 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.44532(16) 0.1976(3) 0.5852(3) 0.0269(10) Uani 1 1 d . . . . .
H00Y H 0.463407 0.183537 0.661277 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.44214(16) 0.6495(3) 0.4324(4) 0.0300(10) Uani 1 1 d . . . . .
H00Z H 0.461590 0.645871 0.513471 0.036 Uiso 1 1 calc R U . . .
H H 0.463640 0.628170 0.379092 0.036 Uiso 1 1 calc R U . . .
C010 C 0.27901(18) 0.3946(3) 0.0552(4) 0.0348(11) Uani 1 1 d . . . . .
H010 H 0.261533 0.388044 -0.023303 0.042 Uiso 1 1 calc R U . . .
C011 C 0.17158(17) 0.5851(3) 0.2372(3) 0.0294(10) Uani 1 1 d . . . . .
H011 H 0.154807 0.579913 0.157911 0.035 Uiso 1 1 calc R U . . .
C012 C 0.07464(18) 0.2553(3) 0.5024(4) 0.0313(11) Uani 1 1 d . . . . .
H01A H 0.045875 0.222221 0.457018 0.038 Uiso 1 1 calc R U . . .
H01B H 0.102511 0.249359 0.460372 0.038 Uiso 1 1 calc R U . . .
C013 C 0.27965(17) 0.3894(3) 0.2612(4) 0.0298(10) Uani 1 1 d . . . . .
H013 H 0.262516 0.380490 0.323634 0.036 Uiso 1 1 calc R U . . .
C014 C 0.22655(17) 0.6020(3) 0.9245(4) 0.0311(11) Uani 1 1 d . . . . .
H014 H 0.246085 0.603056 1.001526 0.037 Uiso 1 1 calc R U . . .
C015 C 0.33537(17) 0.4855(3) 0.6217(3) 0.0295(10) Uani 1 1 d . . . . .
H015 H 0.360056 0.529969 0.620668 0.035 Uiso 1 1 calc R U . . .
C016 C 0.35486(17) 0.4264(2) 0.1928(3) 0.0274(10) Uani 1 1 d . . . . .
H016 H 0.389099 0.442243 0.208389 0.033 Uiso 1 1 calc R U . . .
C017 C 0.27036(18) 0.4238(3) 0.7078(4) 0.0383(12) Uani 1 1 d . . . . .
H017 H 0.250239 0.426506 0.765380 0.046 Uiso 1 1 calc R U . . .
C018 C 0.24736(17) 0.5992(3) 0.3783(3) 0.0293(10) Uani 1 1 d . . . . .
H018 H 0.282623 0.603662 0.395533 0.035 Uiso 1 1 calc R U . . .
C019 C 0.10588(16) 0.4157(2) 0.5306(4) 0.0267(10) Uani 1 1 d . . . . .
H01C H 0.125705 0.409484 0.468729 0.032 Uiso 1 1 calc R U . . .
H01D H 0.127408 0.400381 0.606764 0.032 Uiso 1 1 calc R U . . .
C01A C 0.44097(16) 0.1345(3) 0.4956(4) 0.0290(10) Uani 1 1 d . . . . .
H01K H 0.456603 0.077776 0.510527 0.035 Uiso 1 1 calc R U . . .
C01B C 0.41429(17) 0.1539(3) 0.3861(4) 0.0305(10) Uani 1 1 d . . . . .
H01L H 0.411933 0.110510 0.325539 0.037 Uiso 1 1 calc R U . . .
C01C C 0.32858(18) 0.4180(3) 0.0777(4) 0.0320(11) Uani 1 1 d . . . . .
H01M H 0.345033 0.428494 0.014510 0.038 Uiso 1 1 calc R U . . .
C01D C 0.29362(18) 0.3496(3) 0.5457(4) 0.0340(11) Uani 1 1 d . . . . .
H01N H 0.290213 0.300737 0.492394 0.041 Uiso 1 1 calc R U . . .
C01E C 0.25471(18) 0.3808(3) 0.1467(4) 0.0345(11) Uani 1 1 d . . . . .
H01O H 0.220439 0.365113 0.130693 0.041 Uiso 1 1 calc R U . . .
C01F C 0.30520(18) 0.4887(3) 0.7051(4) 0.0358(12) Uani 1 1 d . . . . .
H01P H 0.308961 0.536219 0.760362 0.043 Uiso 1 1 calc R U . . .
C01G C 0.26394(19) 0.3542(3) 0.6278(4) 0.0384(12) Uani 1 1 d . . . . .
H01Q H 0.239212 0.309916 0.629585 0.046 Uiso 1 1 calc R U . . .
C01H C 0.0500(2) 0.2190(4) 0.6910(4) 0.0570(16) Uani 1 1 d . . . . .
H01E H 0.046223 0.281643 0.712996 0.085 Uiso 1 1 calc R U . . .
H01F H 0.059337 0.182551 0.761850 0.085 Uiso 1 1 calc R U . . .
H01G H 0.018363 0.197243 0.644874 0.085 Uiso 1 1 calc R U . . .
C01I C 0.1040(2) 0.1184(3) 0.6063(5) 0.076(2) Uani 1 1 d . . . . .
H01H H 0.074577 0.083457 0.571007 0.113 Uiso 1 1 calc R U . . .
H01I H 0.118560 0.093411 0.683226 0.113 Uiso 1 1 calc R U . . .
H01J H 0.128543 0.115886 0.555587 0.113 Uiso 1 1 calc R U . . .
C01J C 0.4482(3) 0.8055(5) 0.6067(5) 0.106(3) Uani 1 1 d . . . . .
H01R H 0.459417 0.746121 0.636677 0.159 Uiso 1 1 calc R U . . .
H01S H 0.434081 0.837689 0.665879 0.159 Uiso 1 1 calc R U . . .
H01T H 0.476436 0.839255 0.589106 0.159 Uiso 1 1 calc R U . . .
C01K C 0.3894(3) 0.8831(3) 0.4505(6) 0.113(3) Uani 1 1 d . . . . .
H01U H 0.416114 0.919044 0.429077 0.170 Uiso 1 1 calc R U . . .
H01V H 0.375150 0.915128 0.509537 0.170 Uiso 1 1 calc R U . . .
H01W H 0.363379 0.872787 0.380836 0.170 Uiso 1 1 calc R U . . .
H008 H 0.119(2) 0.248(3) 0.655(5) 0.078(19) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C009 P005 C00A 109.14(17) . . ?
C00C P005 C009 105.39(17) . . ?
C00C P005 C00A 112.55(19) . . ?
C00C P005 C00N 111.86(18) . . ?
C00N P005 C009 107.43(18) . . ?
C00N P005 C00A 110.20(18) . . ?
C00B P006 C00D 107.74(17) . . ?
C00B P006 C00S 112.2(2) . . ?
C00D P006 C00S 105.82(17) . . ?
C00R P006 C00B 110.55(18) . . ?
C00R P006 C00D 108.06(19) . . ?
C00R P006 C00S 112.14(18) . . ?
C00M N007 H007 107.7 . . ?
C01J N007 H007 107.7 . . ?
C01J N007 C00M 113.0(4) . . ?
C01J N007 C01K 112.7(5) . . ?
C01K N007 H007 107.7 . . ?
C01K N007 C00M 107.8(4) . . ?
C012 N008 H008 101(3) . . ?
C01H N008 C012 112.7(4) . . ?
C01H N008 H008 112(3) . . ?
C01I N008 C012 109.8(4) . . ?
C01I N008 C01H 111.3(4) . . ?
C01I N008 H008 110(3) . . ?
C00K C009 P005 117.0(3) . . ?
C00O C009 P005 123.2(3) . . ?
C00O C009 C00K 119.7(3) . . ?
C00E C00A P005 121.9(3) . . ?
C00E C00A C00I 120.2(4) . . ?
C00I C00A P005 117.8(3) . . ?
C013 C00B P006 121.9(3) . . ?
C013 C00B C016 120.1(4) . . ?
C016 C00B P006 117.6(3) . . ?
C00F C00C P005 119.4(3) . . ?
C00P C00C P005 121.7(3) . . ?
C00P C00C C00F 118.8(4) . . ?
C00G C00D P006 117.2(3) . . ?
C00G C00D C00W 120.8(4) . . ?
C00W C00D P006 122.0(3) . . ?
C00A C00E H00E 120.3 . . ?
C00A C00E C018 119.5(4) . . ?
C018 C00E H00E 120.3 . . ?
C00C C00F H00F 119.7 . . ?
C00U C00F C00C 120.7(4) . . ?
C00U C00F H00F 119.7 . . ?
C00D C00G H00G 120.2 . . ?
C00Y C00G C00D 119.6(4) . . ?
C00Y C00G H00G 120.2 . . ?
C00J C00H H00H 120.0 . . ?
C00J C00H C00O 120.0(4) . . ?
C00O C00H H00H 120.0 . . ?
C00A C00I H00I 120.3 . . ?
C011 C00I C00A 119.3(4) . . ?
C011 C00I H00I 120.3 . . ?
C00H C00J H00J 119.7 . . ?
C00H C00J C00T 120.6(4) . . ?
C00T C00J H00J 119.7 . . ?
C009 C00K H00K 119.9 . . ?
C00T C00K C009 120.1(4) . . ?
C00T C00K H00K 119.9 . . ?
H00L C00L H00M 108.2 . . ?
C00R C00L H00L 109.7 . . ?
C00R C00L H00M 109.7 . . ?
C00Z C00L H00L 109.7 . . ?
C00Z C00L H00M 109.7 . . ?
C00Z C00L C00R 109.7(3) . . ?
N007 C00M H00N 108.6 . . ?
N007 C00M H00R 108.6 . . ?
N007 C00M C00Z 114.5(3) . . ?
H00N C00M H00R 107.6 . . ?
C00Z C00M H00N 108.6 . . ?
C00Z C00M H00R 108.6 . . ?
P005 C00N H00A 108.2 . . ?
P005 C00N H00B 108.2 . . ?
H00A C00N H00B 107.4 . . ?
C019 C00N P005 116.2(3) . . ?
C019 C00N H00A 108.2 . . ?
C019 C00N H00B 108.2 . . ?
C009 C00O H00O 120.2 . . ?
C00H C00O C009 119.5(4) . . ?
C00H C00O H00O 120.2 . . ?
C00C C00P H00P 120.1 . . ?
C00Q C00P C00C 119.9(4) . . ?
C00Q C00P H00P 120.1 . . ?
C00P C00Q H00Q 119.7 . . ?
C014 C00Q C00P 120.5(4) . . ?
C014 C00Q H00Q 119.7 . . ?
P006 C00R H00S 108.2 . . ?
P006 C00R H00W 108.2 . . ?
C00L C00R P006 116.4(3) . . ?
C00L C00R H00S 108.2 . . ?
C00L C00R H00W 108.2 . . ?
H00S C00R H00W 107.3 . . ?
C015 C00S P006 121.5(3) . . ?
C015 C00S C01D 119.9(4) . . ?
C01D C00S P006 118.6(3) . . ?
C00J C00T H00T 120.0 . . ?
C00K C00T C00J 120.0(4) . . ?
C00K C00T H00T 120.0 . . ?
C00F C00U H00U 120.1 . . ?
C00F C00U C014 119.8(4) . . ?
C014 C00U H00U 120.1 . . ?
C011 C00V H00V 119.7 . . ?
C011 C00V C018 120.6(4) . . ?
C018 C00V H00V 119.7 . . ?
C00D C00W H00X 120.8 . . ?
C01B C00W C00D 118.4(4) . . ?
C01B C00W H00X 120.8 . . ?
H00C C00X H00D 107.7 . . ?
C012 C00X H00C 108.8 . . ?
C012 C00X H00D 108.8 . . ?
C012 C00X C019 113.7(4) . . ?
C019 C00X H00C 108.8 . . ?
C019 C00X H00D 108.8 . . ?
C00G C00Y H00Y 120.0 . . ?
C00G C00Y C01A 119.9(4) . . ?
C01A C00Y H00Y 120.0 . . ?
C00L C00Z H00Z 109.0 . . ?
C00L C00Z H 109.0 . . ?
C00M C00Z C00L 112.7(4) . . ?
C00M C00Z H00Z 109.0 . . ?
C00M C00Z H 109.0 . . ?
H00Z C00Z H 107.8 . . ?
C01C C010 H010 120.0 . . ?
C01C C010 C01E 120.0(4) . . ?
C01E C010 H010 120.0 . . ?
C00I C011 H011 119.9 . . ?
C00V C011 C00I 120.1(4) . . ?
C00V C011 H011 119.9 . . ?
N008 C012 C00X 114.5(3) . . ?
N008 C012 H01A 108.6 . . ?
N008 C012 H01B 108.6 . . ?
C00X C012 H01A 108.6 . . ?
C00X C012 H01B 108.6 . . ?
H01A C012 H01B 107.6 . . ?
C00B C013 H013 120.1 . . ?
C01E C013 C00B 119.8(4) . . ?
C01E C013 H013 120.1 . . ?
C00Q C014 C00U 120.3(4) . . ?
C00Q C014 H014 119.9 . . ?
C00U C014 H014 119.9 . . ?
C00S C015 H015 120.5 . . ?
C00S C015 C01F 119.1(4) . . ?
C01F C015 H015 120.5 . . ?
C00B C016 H016 120.6 . . ?
C01C C016 C00B 118.9(4) . . ?
C01C C016 H016 120.6 . . ?
C01F C017 H017 119.6 . . ?
C01F C017 C01G 120.9(4) . . ?
C01G C017 H017 119.6 . . ?
C00E C018 H018 119.9 . . ?
C00V C018 C00E 120.2(4) . . ?
C00V C018 H018 119.9 . . ?
C00N C019 H01C 110.0 . . ?
C00N C019 H01D 110.0 . . ?
C00X C019 C00N 108.4(3) . . ?
C00X C019 H01C 110.0 . . ?
C00X C019 H01D 110.0 . . ?
H01C C019 H01D 108.4 . . ?
C00Y C01A H01K 119.8 . . ?
C01B C01A C00Y 120.4(4) . . ?
C01B C01A H01K 119.8 . . ?
C00W C01B H01L 119.5 . . ?
C01A C01B C00W 120.9(4) . . ?
C01A C01B H01L 119.5 . . ?
C010 C01C C016 120.5(4) . . ?
C010 C01C H01M 119.7 . . ?
C016 C01C H01M 119.7 . . ?
C00S C01D H01N 119.9 . . ?
C01G C01D C00S 120.2(4) . . ?
C01G C01D H01N 119.9 . . ?
C010 C01E H01O 119.6 . . ?
C013 C01E C010 120.7(5) . . ?
C013 C01E H01O 119.6 . . ?
C015 C01F H01P 119.8 . . ?
C017 C01F C015 120.4(4) . . ?
C017 C01F H01P 119.8 . . ?
C017 C01G H01Q 120.2 . . ?
C01D C01G C017 119.5(4) . . ?
C01D C01G H01Q 120.2 . . ?
N008 C01H H01E 109.5 . . ?
N008 C01H H01F 109.5 . . ?
N008 C01H H01G 109.5 . . ?
H01E C01H H01F 109.5 . . ?
H01E C01H H01G 109.5 . . ?
H01F C01H H01G 109.5 . . ?
N008 C01I H01H 109.5 . . ?
N008 C01I H01I 109.5 . . ?
N008 C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
N007 C01J H01R 109.5 . . ?
N007 C01J H01S 109.5 . . ?
N007 C01J H01T 109.5 . . ?
H01R C01J H01S 109.5 . . ?
H01R C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
N007 C01K H01U 109.5 . . ?
N007 C01K H01V 109.5 . . ?
N007 C01K H01W 109.5 . . ?
H01U C01K H01V 109.5 . . ?
H01U C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?
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
P005 C009 1.790(4) . ?
P005 C00A 1.795(4) . ?
P005 C00C 1.789(4) . ?
P005 C00N 1.790(4) . ?
P006 C00B 1.796(4) . ?
P006 C00D 1.797(4) . ?
P006 C00R 1.787(4) . ?
P006 C00S 1.798(4) . ?
N007 H007 1.0000 . ?
N007 C00M 1.497(5) . ?
N007 C01J 1.477(7) . ?
N007 C01K 1.488(6) . ?
N008 C012 1.492(5) . ?
N008 C01H 1.491(6) . ?
N008 C01I 1.477(6) . ?
N008 H008 1.00(6) . ?
C009 C00K 1.399(5) . ?
C009 C00O 1.397(5) . ?
C00A C00E 1.383(5) . ?
C00A C00I 1.400(5) . ?
C00B C013 1.387(6) . ?
C00B C016 1.403(5) . ?
C00C C00F 1.401(5) . ?
C00C C00P 1.394(5) . ?
C00D C00G 1.394(5) . ?
C00D C00W 1.398(5) . ?
C00E H00E 0.9500 . ?
C00E C018 1.384(5) . ?
C00F H00F 0.9500 . ?
C00F C00U 1.370(6) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.379(5) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.379(5) . ?
C00H C00O 1.391(5) . ?
C00I H00I 0.9500 . ?
C00I C011 1.387(5) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.388(5) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.373(5) . ?
C00L H00L 0.9900 . ?
C00L H00M 0.9900 . ?
C00L C00R 1.540(5) . ?
C00L C00Z 1.524(5) . ?
C00M H00N 0.9900 . ?
C00M H00R 0.9900 . ?
C00M C00Z 1.516(5) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C019 1.535(5) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.379(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.377(6) . ?
C00R H00S 0.9900 . ?
C00R H00W 0.9900 . ?
C00S C015 1.388(5) . ?
C00S C01D 1.397(6) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C014 1.383(5) . ?
C00V H00V 0.9500 . ?
C00V C011 1.370(6) . ?
C00V C018 1.381(6) . ?
C00W H00X 0.9500 . ?
C00W C01B 1.394(5) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C012 1.509(5) . ?
C00X C019 1.529(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.394(5) . ?
C00Z H00Z 0.9900 . ?
C00Z H 0.9900 . ?
C010 H010 0.9500 . ?
C010 C01C 1.377(6) . ?
C010 C01E 1.380(6) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H013 0.9500 . ?
C013 C01E 1.379(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01F 1.396(5) . ?
C016 H016 0.9500 . ?
C016 C01C 1.396(6) . ?
C017 H017 0.9500 . ?
C017 C01F 1.365(6) . ?
C017 C01G 1.384(6) . ?
C018 H018 0.9500 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A H01K 0.9500 . ?
C01A C01B 1.370(6) . ?
C01B H01L 0.9500 . ?
C01C H01M 0.9500 . ?
C01D H01N 0.9500 . ?
C01D C01G 1.375(5) . ?
C01E H01O 0.9500 . ?
C01F H01P 0.9500 . ?
C01G H01Q 0.9500 . ?
C01H H01E 0.9800 . ?
C01H H01F 0.9800 . ?
C01H H01G 0.9800 . ?
C01I H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01J H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01K H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
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
P005 C009 C00K C00T 176.4(3) . . . . ?
P005 C009 C00O C00H -178.0(3) . . . . ?
P005 C00A C00E C018 -175.0(3) . . . . ?
P005 C00A C00I C011 175.0(3) . . . . ?
P005 C00C C00F C00U 177.4(3) . . . . ?
P005 C00C C00P C00Q -177.1(3) . . . . ?
P005 C00N C019 C00X -176.9(3) . . . . ?
P006 C00B C013 C01E -171.0(3) . . . . ?
P006 C00B C016 C01C 171.9(3) . . . . ?
P006 C00D C00G C00Y 177.9(3) . . . . ?
P006 C00D C00W C01B -179.5(3) . . . . ?
P006 C00S C015 C01F -179.7(3) . . . . ?
P006 C00S C01D C01G -179.6(4) . . . . ?
N007 C00M C00Z C00L 77.1(4) . . . . ?
C009 P005 C00A C00E 107.0(3) . . . . ?
C009 P005 C00A C00I -69.1(3) . . . . ?
C009 P005 C00C C00F -60.5(3) . . . . ?
C009 P005 C00C C00P 115.0(3) . . . . ?
C009 P005 C00N C019 175.3(3) . . . . ?
C009 C00K C00T C00J 1.5(6) . . . . ?
C00A P005 C009 C00K -177.3(3) . . . . ?
C00A P005 C009 C00O -0.7(4) . . . . ?
C00A P005 C00C C00F 58.4(3) . . . . ?
C00A P005 C00C C00P -126.2(3) . . . . ?
C00A P005 C00N C019 56.5(3) . . . . ?
C00A C00E C018 C00V 0.4(6) . . . . ?
C00A C00I C011 C00V -0.2(6) . . . . ?
C00B P006 C00D C00G -175.3(3) . . . . ?
C00B P006 C00D C00W 2.8(4) . . . . ?
C00B P006 C00R C00L 55.6(3) . . . . ?
C00B P006 C00S C015 -120.6(4) . . . . ?
C00B P006 C00S C01D 62.1(4) . . . . ?
C00B C013 C01E C010 -0.8(6) . . . . ?
C00B C016 C01C C010 -0.3(6) . . . . ?
C00C P005 C009 C00K -56.3(4) . . . . ?
C00C P005 C009 C00O 120.4(4) . . . . ?
C00C P005 C00A C00E -9.7(4) . . . . ?
C00C P005 C00A C00I 174.2(3) . . . . ?
C00C P005 C00N C019 -69.5(3) . . . . ?
C00C C00F C00U C014 -0.6(6) . . . . ?
C00C C00P C00Q C014 0.2(6) . . . . ?
C00D P006 C00B C013 94.0(3) . . . . ?
C00D P006 C00B C016 -78.7(3) . . . . ?
C00D P006 C00R C00L 173.3(3) . . . . ?
C00D P006 C00S C015 122.1(4) . . . . ?
C00D P006 C00S C01D -55.1(4) . . . . ?
C00D C00G C00Y C01A 1.5(6) . . . . ?
C00D C00W C01B C01A 1.9(6) . . . . ?
C00E C00A C00I C011 -1.1(5) . . . . ?
C00F C00C C00P C00Q -1.6(6) . . . . ?
C00F C00U C014 C00Q -0.8(6) . . . . ?
C00G C00D C00W C01B -1.4(6) . . . . ?
C00G C00Y C01A C01B -1.0(6) . . . . ?
C00H C00J C00T C00K -0.7(7) . . . . ?
C00I C00A C00E C018 1.0(5) . . . . ?
C00J C00H C00O C009 2.2(6) . . . . ?
C00K C009 C00O C00H -1.4(6) . . . . ?
C00N P005 C009 C00K 63.2(4) . . . . ?
C00N P005 C009 C00O -120.1(4) . . . . ?
C00N P005 C00A C00E -135.3(3) . . . . ?
C00N P005 C00A C00I 48.6(3) . . . . ?
C00N P005 C00C C00F -176.9(3) . . . . ?
C00N P005 C00C C00P -1.4(4) . . . . ?
C00O C009 C00K C00T -0.4(6) . . . . ?
C00O C00H C00J C00T -1.1(6) . . . . ?
C00P C00C C00F C00U 1.8(6) . . . . ?
C00P C00Q C014 C00U 1.0(6) . . . . ?
C00R P006 C00B C013 -148.1(3) . . . . ?
C00R P006 C00B C016 39.2(3) . . . . ?
C00R P006 C00D C00G 65.2(3) . . . . ?
C00R P006 C00D C00W -116.7(3) . . . . ?
C00R P006 C00S C015 4.5(4) . . . . ?
C00R P006 C00S C01D -172.7(3) . . . . ?
C00R C00L C00Z C00M 179.1(3) . . . . ?
C00S P006 C00B C013 -22.1(4) . . . . ?
C00S P006 C00B C016 165.2(3) . . . . ?
C00S P006 C00D C00G -55.1(4) . . . . ?
C00S P006 C00D C00W 123.0(3) . . . . ?
C00S P006 C00R C00L -70.4(3) . . . . ?
C00S C015 C01F C017 1.2(7) . . . . ?
C00S C01D C01G C017 -2.3(7) . . . . ?
C00W C00D C00G C00Y -0.3(6) . . . . ?
C00Y C01A C01B C00W -0.7(7) . . . . ?
C00Z C00L C00R P006 -176.1(3) . . . . ?
C011 C00V C018 C00E -1.7(6) . . . . ?
C012 C00X C019 C00N -179.2(3) . . . . ?
C013 C00B C016 C01C -1.0(5) . . . . ?
C015 C00S C01D C01G 3.1(7) . . . . ?
C016 C00B C013 C01E 1.5(6) . . . . ?
C018 C00V C011 C00I 1.6(6) . . . . ?
C019 C00X C012 N008 80.3(5) . . . . ?
C01C C010 C01E C013 -0.5(6) . . . . ?
C01D C00S C015 C01F -2.5(6) . . . . ?
C01E C010 C01C C016 1.1(6) . . . . ?
C01F C017 C01G C01D 1.0(7) . . . . ?
C01G C017 C01F C015 -0.5(7) . . . . ?
C01H N008 C012 C00X 57.6(5) . . . . ?
C01I N008 C012 C00X -177.7(4) . . . . ?
C01J N007 C00M C00Z 64.6(5) . . . . ?
C01K N007 C00M C00Z -170.2(5) . . . . ?
