#------------------------------------------------------------------------------
#$Date: 2026-04-07 01:02:10 +0200 (Tue 07 de Apr de 2026) $
#$Revision: 305457 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720827.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_7720827
loop_
_publ_author_name
'Le-Hoang, Giau'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Tailoring Exciplex Formation in Metal-Induced Supramolecular Organization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00490C
_journal_year                    2026
_chemical_formula_moiety         'C49 H49 N5 O'
_chemical_formula_sum            'C49 H49 N5 O'
_chemical_formula_weight         723.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-17 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1684(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.71021(19)
_cell_length_b                   17.83878(16)
_cell_length_c                   22.5695(2)
_cell_measurement_reflns_used    27094
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.7610
_cell_measurement_theta_min      2.8840
_cell_volume                     7914.58(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -24.00   0.50    3.00    --  -57.24 -15.00 -90.00  132
  2  ω    -86.00 -38.00   0.50    3.00    --  -57.24 125.00-180.00   96
  3  ω    -90.00 -30.00   0.50    3.00    --  -57.24 -15.00-150.00  120
  4  ω    -73.00 -35.00   0.50    3.00    --  -57.24 125.00   0.00   76
  5  ω     38.00  65.00   0.50    3.00    --   60.05 -94.00 -30.00   54
  6  ω     75.00 107.00   0.50    3.00    --   60.05  15.00 120.00   64
  7  ω     20.00  45.00   0.50    3.00    --   60.05 -94.00  30.00   50
  8  ω     35.00  74.00   0.50    3.00    --   60.05-125.00 -60.00   78
  9  ω     35.00  68.00   0.50    3.00    --   60.05 -94.00 120.00   66
 10  ω     48.00 100.00   0.50    3.00    --   60.05  15.00 -90.00  104
 11  ω     31.00  62.00   0.50    3.00    --   60.05  15.00 120.00   62
 12  ω     49.00  84.00   0.50    3.00    --   74.47 -94.00-120.00   70
 13  ω     40.00  65.00   0.50    3.00    --   79.86 -94.00-150.00   50
 14  ω     47.00  76.00   0.50    3.00    --   79.86  15.00-120.00   58
 15  ω     41.00  81.00   0.50    3.00    --   79.86-125.00 120.00   80
 16  ω     46.00  80.00   0.50    3.00    --   79.86-125.00 150.00   68
 17  ω     41.00  85.00   0.50    3.00    --   79.86 -94.00 -30.00   88
 18  ω     47.00 126.00   0.50    3.00    --   79.86  15.00 -90.00  158
 19  ω     55.00  88.00   0.50    3.00    --   79.86 -94.00 -60.00   66
 20  ω     50.00 109.00   0.50    3.00    --   79.86  15.00   0.00  118
 21  ω     40.00  65.00   0.50    3.00    --   79.86 -94.00  60.00   50
 22  ω     40.00  89.00   0.50    3.00    --   79.86 -94.00 150.00   98
 23  ω     58.00  88.00   0.50    3.00    --   79.86 -94.00  30.00   60
 24  ω     45.00  88.00   0.50    3.00    --   79.86 -94.00   0.00   86
 25  ω     47.00  79.00   0.50    3.00    --   79.86  15.00-180.00   64
 26  ω     90.00 115.00   0.50    3.00    --   79.86  15.00-180.00   50
 27  ω     40.00  87.00   0.50    3.00    --   79.86 -94.00-180.00   94
 28  ω     79.00 104.00   0.50    3.00    --   79.86  15.00-120.00   50
 29  ω     55.00 118.00   0.50    3.00    --   79.86  15.00  90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032260000
_diffrn_orient_matrix_UB_12      -0.0564315000
_diffrn_orient_matrix_UB_13      0.0513341000
_diffrn_orient_matrix_UB_21      0.0754035000
_diffrn_orient_matrix_UB_22      -0.0198226000
_diffrn_orient_matrix_UB_23      -0.0051663000
_diffrn_orient_matrix_UB_31      0.0210069000
_diffrn_orient_matrix_UB_32      0.0623356000
_diffrn_orient_matrix_UB_33      0.0449673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.289
_diffrn_reflns_theta_min         2.875
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         15921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0466
_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)+(0.0772P)²+1.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12857
_reflns_number_total             15921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00490c2.cif
_cod_data_source_block           L2
_cod_database_code               7720827
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C49 H49 N5 O1 '
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C27(H27), C10B(H10B), C27B(H27B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C25(H25A,H25B), C26(H26A,H26B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C8B(H8BA,H8BB), C9B(H9BA,H9BB),
  C25B(H25C,H25D), C26B(H26C,H26D), C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,
 H32D), C33B(H33C,H33D)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C14B(H14B), C16B(H16B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B),
 C35B(H35B), C36B(H36B), C38B(H38B), C39B(H39B), C41B(H41B), C42B(H42B),
 C43B(H43B), C45B(H45B), C46B(H46B)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C28B(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F)
;
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.698
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 0.14998(5) 0.47285(5) 0.50966(4) 0.0305(2) Uani 1 1 d . . . . .
N1 N -0.03911(6) 0.52375(6) 0.36418(5) 0.0289(3) Uani 1 1 d . . . . .
N2 N -0.07780(6) 0.64174(6) 0.37342(5) 0.0269(2) Uani 1 1 d . . . . .
N3 N 0.01118(6) 0.64856(6) 0.48764(5) 0.0262(2) Uani 1 1 d . . . . .
N4 N 0.11537(6) 0.72520(7) 0.61085(5) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.00441(6) 0.75327(6) 0.59150(5) 0.0279(2) Uani 1 1 d . . . . .
C1 C -0.08754(7) 0.53833(8) 0.31844(6) 0.0297(3) Uani 1 1 d . . . . .
C2 C -0.11294(8) 0.49186(9) 0.27199(7) 0.0373(3) Uani 1 1 d . . . . .
H2 H -0.097509 0.441696 0.268596 0.045 Uiso 1 1 calc R U . . .
C3 C -0.16109(8) 0.52160(10) 0.23145(7) 0.0415(4) Uani 1 1 d . . . . .
H3 H -0.178640 0.491442 0.199202 0.050 Uiso 1 1 calc R U . . .
C4 C -0.18495(8) 0.59521(10) 0.23644(7) 0.0402(4) Uani 1 1 d . . . . .
H4 H -0.218650 0.613369 0.207762 0.048 Uiso 1 1 calc R U . . .
C5 C -0.16073(8) 0.64216(9) 0.28205(7) 0.0351(3) Uani 1 1 d . . . . .
H5 H -0.176655 0.692146 0.285331 0.042 Uiso 1 1 calc R U . . .
C6 C -0.11175(7) 0.61208(8) 0.32284(6) 0.0289(3) Uani 1 1 d . . . . .
C7 C -0.03440(7) 0.58652(7) 0.39570(6) 0.0265(3) Uani 1 1 d . . . . .
C8 C -0.08145(7) 0.72109(7) 0.38967(6) 0.0291(3) Uani 1 1 d . . . . .
H8A H -0.069085 0.726917 0.432724 0.035 Uiso 1 1 calc R U . . .
H8B H -0.128618 0.739383 0.381443 0.035 Uiso 1 1 calc R U . . .
C9 C -0.03345(8) 0.76758(8) 0.35470(7) 0.0340(3) Uani 1 1 d . . . . .
H9A H 0.013439 0.748428 0.362873 0.041 Uiso 1 1 calc R U . . .
H9B H -0.045960 0.760912 0.311742 0.041 Uiso 1 1 calc R U . . .
C10 C -0.03439(8) 0.85076(9) 0.36923(8) 0.0419(4) Uani 1 1 d . . . . .
H10 H -0.082446 0.868650 0.362847 0.050 Uiso 1 1 calc R U . . .
C11 C 0.00810(11) 0.89391(11) 0.32692(9) 0.0594(5) Uani 1 1 d . . . . .
H11A H 0.055368 0.876576 0.331677 0.089 Uiso 1 1 calc R U . . .
H11B H 0.006333 0.947574 0.335960 0.089 Uiso 1 1 calc R U . . .
H11C H -0.010059 0.885320 0.285901 0.089 Uiso 1 1 calc R U . . .
C12 C -0.01024(12) 0.86670(11) 0.43308(9) 0.0591(5) Uani 1 1 d . . . . .
H12A H -0.041549 0.843611 0.459533 0.089 Uiso 1 1 calc R U . . .
H12B H -0.008968 0.920997 0.439664 0.089 Uiso 1 1 calc R U . . .
H12C H 0.035439 0.845820 0.441440 0.089 Uiso 1 1 calc R U . . .
C13 C 0.01416(7) 0.59091(7) 0.44903(6) 0.0250(3) Uani 1 1 d . . . . .
C14 C 0.06059(7) 0.53282(7) 0.45618(6) 0.0269(3) Uani 1 1 d . . . . .
H14 H 0.060485 0.493531 0.427755 0.032 Uiso 1 1 calc R U . . .
C15 C 0.10717(7) 0.53250(7) 0.50511(6) 0.0269(3) Uani 1 1 d . . . . .
C16 C 0.10645(7) 0.59131(7) 0.54519(6) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.138282 0.593515 0.578831 0.033 Uiso 1 1 calc R U . . .
C17 C 0.05743(7) 0.64727(7) 0.53458(6) 0.0259(3) Uani 1 1 d . . . . .
C18 C 0.05862(7) 0.70886(7) 0.57859(6) 0.0265(3) Uani 1 1 d . . . . .
C19 C 0.09797(7) 0.78319(8) 0.64743(6) 0.0292(3) Uani 1 1 d . . . . .
C20 C 0.13829(8) 0.82111(8) 0.69124(7) 0.0359(3) Uani 1 1 d . . . . .
H20 H 0.185123 0.809356 0.698838 0.043 Uiso 1 1 calc R U . . .
C21 C 0.10776(9) 0.87642(9) 0.72325(7) 0.0384(4) Uani 1 1 d . . . . .
H21 H 0.134016 0.902861 0.753405 0.046 Uiso 1 1 calc R U . . .
C22 C 0.03869(9) 0.89393(9) 0.71179(7) 0.0393(4) Uani 1 1 d . . . . .
H22 H 0.019161 0.931942 0.734637 0.047 Uiso 1 1 calc R U . . .
C23 C -0.00184(8) 0.85754(8) 0.66824(7) 0.0359(3) Uani 1 1 d . . . . .
H23 H -0.048452 0.870116 0.660332 0.043 Uiso 1 1 calc R U . . .
C24 C 0.02900(7) 0.80139(8) 0.63642(6) 0.0291(3) Uani 1 1 d . . . . .
C25 C -0.06814(7) 0.74332(8) 0.57241(7) 0.0328(3) Uani 1 1 d . . . . .
H25A H -0.073469 0.740737 0.528500 0.039 Uiso 1 1 calc R U . . .
H25B H -0.093974 0.787374 0.585095 0.039 Uiso 1 1 calc R U . . .
C26 C -0.09757(8) 0.67282(9) 0.59811(7) 0.0371(3) Uani 1 1 d . . . . .
H26A H -0.070363 0.629403 0.586237 0.045 Uiso 1 1 calc R U . . .
H26B H -0.144436 0.665998 0.580004 0.045 Uiso 1 1 calc R U . . .
C27 C -0.09989(9) 0.67162(9) 0.66533(7) 0.0409(4) Uani 1 1 d . . . . .
H27 H -0.054867 0.688952 0.683601 0.049 Uiso 1 1 calc R U . . .
C28 C -0.11282(11) 0.59191(10) 0.68727(9) 0.0537(5) Uani 1 1 d . . . . .
H28A H -0.156882 0.574138 0.669805 0.081 Uiso 1 1 calc R U . . .
H28B H -0.113112 0.592062 0.730667 0.081 Uiso 1 1 calc R U . . .
H28C H -0.076711 0.558563 0.675345 0.081 Uiso 1 1 calc R U . . .
C29 C -0.15509(12) 0.72434(10) 0.68535(9) 0.0609(6) Uani 1 1 d . . . . .
H29A H -0.145418 0.775691 0.673035 0.091 Uiso 1 1 calc R U . . .
H29B H -0.155703 0.722380 0.728704 0.091 Uiso 1 1 calc R U . . .
H29C H -0.199490 0.708701 0.667134 0.091 Uiso 1 1 calc R U . . .
C30 C 0.19992(7) 0.46951(8) 0.55950(6) 0.0286(3) Uani 1 1 d . . . . .
H30A H 0.177583 0.473603 0.597262 0.034 Uiso 1 1 calc R U . . .
H30B H 0.232944 0.511085 0.557514 0.034 Uiso 1 1 calc R U . . .
C31 C 0.23575(7) 0.39456(7) 0.55599(6) 0.0284(3) Uani 1 1 d . . . . .
H31A H 0.256507 0.390644 0.517466 0.034 Uiso 1 1 calc R U . . .
H31B H 0.202084 0.353618 0.557985 0.034 Uiso 1 1 calc R U . . .
C32 C 0.29084(7) 0.38556(8) 0.60648(6) 0.0303(3) Uani 1 1 d . . . . .
H32A H 0.268908 0.384256 0.644560 0.036 Uiso 1 1 calc R U . . .
H32B H 0.320787 0.430151 0.607203 0.036 Uiso 1 1 calc R U . . .
C33 C 0.33502(7) 0.31497(8) 0.60227(7) 0.0316(3) Uani 1 1 d . . . . .
H33A H 0.354312 0.314344 0.562980 0.038 Uiso 1 1 calc R U . . .
H33B H 0.373469 0.317976 0.632944 0.038 Uiso 1 1 calc R U . . .
C34 C 0.29741(7) 0.24223(8) 0.61024(6) 0.0289(3) Uani 1 1 d . . . . .
C35 C 0.29005(8) 0.21687(8) 0.66792(6) 0.0324(3) Uani 1 1 d . . . . .
H35 H 0.309444 0.245459 0.700387 0.039 Uiso 1 1 calc R U . . .
C36 C 0.25543(8) 0.15146(8) 0.67952(7) 0.0335(3) Uani 1 1 d . . . . .
H36 H 0.251783 0.136049 0.719452 0.040 Uiso 1 1 calc R U . . .
C37 C 0.22591(7) 0.10803(8) 0.63315(6) 0.0291(3) Uani 1 1 d . . . . .
C38 C 0.18976(8) 0.03972(8) 0.64308(7) 0.0333(3) Uani 1 1 d . . . . .
H38 H 0.186281 0.022833 0.682665 0.040 Uiso 1 1 calc R U . . .
C39 C 0.16071(8) -0.00099(8) 0.59790(7) 0.0356(3) Uani 1 1 d . . . . .
H39 H 0.136907 -0.045643 0.606195 0.043 Uiso 1 1 calc R U . . .
C40 C 0.16513(7) 0.02205(8) 0.53725(7) 0.0329(3) Uani 1 1 d . . . . .
C41 C 0.13515(8) -0.01883(9) 0.48970(8) 0.0409(4) Uani 1 1 d . . . . .
H41 H 0.110273 -0.063020 0.497213 0.049 Uiso 1 1 calc R U . . .
C42 C 0.14104(9) 0.00395(10) 0.43174(8) 0.0435(4) Uani 1 1 d . . . . .
H42 H 0.119892 -0.024349 0.399864 0.052 Uiso 1 1 calc R U . . .
C43 C 0.17773(8) 0.06798(9) 0.41992(7) 0.0398(4) Uani 1 1 d . . . . .
H43 H 0.181951 0.082692 0.379899 0.048 Uiso 1 1 calc R U . . .
C44 C 0.20855(8) 0.11112(8) 0.46604(6) 0.0328(3) Uani 1 1 d . . . . .
C45 C 0.24814(8) 0.17664(9) 0.45562(7) 0.0346(3) Uani 1 1 d . . . . .
H45 H 0.254698 0.190959 0.415896 0.041 Uiso 1 1 calc R U . . .
C46 C 0.27634(7) 0.21850(8) 0.50075(6) 0.0319(3) Uani 1 1 d . . . . .
H46 H 0.301669 0.261907 0.491966 0.038 Uiso 1 1 calc R U . . .
C47 C 0.26898(7) 0.19894(8) 0.56221(6) 0.0272(3) Uani 1 1 d . . . . .
C48 C 0.23229(7) 0.13209(8) 0.57368(6) 0.0273(3) Uani 1 1 d . . . . .
C49 C 0.20186(7) 0.08858(8) 0.52573(6) 0.0290(3) Uani 1 1 d . . . . .
O1B O 0.32601(5) 0.52613(5) 0.47175(4) 0.0318(2) Uani 1 1 d . . . . .
N1B N 0.51728(6) 0.48168(6) 0.61993(5) 0.0289(3) Uani 1 1 d . . . . .
N2B N 0.56072(6) 0.36643(6) 0.60700(5) 0.0274(2) Uani 1 1 d . . . . .
N3B N 0.47064(6) 0.35744(6) 0.49605(5) 0.0264(2) Uani 1 1 d . . . . .
N4B N 0.37224(6) 0.26331(7) 0.37998(5) 0.0293(3) Uani 1 1 d . . . . .
N5B N 0.48648(6) 0.25650(7) 0.39429(5) 0.0290(3) Uani 1 1 d . . . . .
C1B C 0.56772(7) 0.46797(8) 0.66418(6) 0.0288(3) Uani 1 1 d . . . . .
C2B C 0.59357(8) 0.51419(9) 0.71055(7) 0.0350(3) Uani 1 1 d . . . . .
H2B H 0.576473 0.563463 0.715253 0.042 Uiso 1 1 calc R U . . .
C3B C 0.64467(8) 0.48591(9) 0.74923(7) 0.0378(3) Uani 1 1 d . . . . .
H3B H 0.662738 0.516066 0.781296 0.045 Uiso 1 1 calc R U . . .
C4B C 0.67047(8) 0.41337(9) 0.74205(7) 0.0375(3) Uani 1 1 d . . . . .
H4B H 0.705551 0.395651 0.769609 0.045 Uiso 1 1 calc R U . . .
C5B C 0.64645(8) 0.36679(9) 0.69611(6) 0.0332(3) Uani 1 1 d . . . . .
H5B H 0.664213 0.317831 0.691311 0.040 Uiso 1 1 calc R U . . .
C6B C 0.59470(7) 0.39579(8) 0.65729(6) 0.0279(3) Uani 1 1 d . . . . .
C7B C 0.51446(7) 0.42038(8) 0.58692(6) 0.0263(3) Uani 1 1 d . . . . .
C8B C 0.56839(8) 0.28832(8) 0.58825(7) 0.0332(3) Uani 1 1 d . . . . .
H8BA H 0.616172 0.272250 0.596787 0.040 Uiso 1 1 calc R U . . .
H8BB H 0.557202 0.284200 0.544895 0.040 Uiso 1 1 calc R U . . .
C9B C 0.52111(9) 0.23707(9) 0.62123(9) 0.0475(4) Uani 1 1 d . . . . .
H9BA H 0.531434 0.243007 0.664562 0.057 Uiso 1 1 calc R U . . .
H9BB H 0.473391 0.252863 0.611790 0.057 Uiso 1 1 calc R U . . .
C10B C 0.52835(10) 0.15515(10) 0.60491(11) 0.0615(6) Uani 1 1 d . . . . .
H10B H 0.577392 0.141124 0.611999 0.074 Uiso 1 1 calc R U . . .
C11B C 0.48738(14) 0.10771(13) 0.64654(16) 0.1015(11) Uani 1 1 d . . . . .
H11D H 0.502335 0.119093 0.687917 0.152 Uiso 1 1 calc R U . . .
H11E H 0.494782 0.054390 0.638763 0.152 Uiso 1 1 calc R U . . .
H11F H 0.438877 0.119380 0.639472 0.152 Uiso 1 1 calc R U . . .
C12B C 0.50693(13) 0.14028(12) 0.54032(13) 0.0881(9) Uani 1 1 d . . . . .
H12D H 0.460168 0.157806 0.531461 0.132 Uiso 1 1 calc R U . . .
H12E H 0.509327 0.086350 0.532446 0.132 Uiso 1 1 calc R U . . .
H12F H 0.537399 0.167028 0.515159 0.132 Uiso 1 1 calc R U . . .
C13B C 0.46596(7) 0.41540(7) 0.53395(6) 0.0257(3) Uani 1 1 d . . . . .
C14B C 0.41795(7) 0.47198(8) 0.52591(6) 0.0276(3) Uani 1 1 d . . . . .
H14B H 0.417437 0.512524 0.553164 0.033 Uiso 1 1 calc R U . . .
C15B C 0.37065(7) 0.46831(7) 0.47733(6) 0.0271(3) Uani 1 1 d . . . . .
C16B C 0.37248(7) 0.40795(7) 0.43851(6) 0.0269(3) Uani 1 1 d . . . . .
H16B H 0.339746 0.402813 0.405736 0.032 Uiso 1 1 calc R U . . .
C17B C 0.42410(7) 0.35524(7) 0.44945(6) 0.0255(3) Uani 1 1 d . . . . .
C18B C 0.42728(7) 0.29193(8) 0.40762(6) 0.0267(3) Uani 1 1 d . . . . .
C19B C 0.39587(7) 0.20577(8) 0.34572(6) 0.0296(3) Uani 1 1 d . . . . .
C20B C 0.35974(9) 0.15609(9) 0.30734(7) 0.0367(3) Uani 1 1 d . . . . .
H20B H 0.311500 0.157758 0.302150 0.044 Uiso 1 1 calc R U . . .
C21B C 0.39652(10) 0.10453(9) 0.27722(7) 0.0418(4) Uani 1 1 d . . . . .
H21B H 0.373071 0.070607 0.250517 0.050 Uiso 1 1 calc R U . . .
C22B C 0.46743(10) 0.10105(9) 0.28507(7) 0.0436(4) Uani 1 1 d . . . . .
H22B H 0.491028 0.064842 0.263546 0.052 Uiso 1 1 calc R U . . .
C23B C 0.50404(9) 0.14898(9) 0.32336(7) 0.0400(4) Uani 1 1 d . . . . .
H23B H 0.552231 0.146479 0.328810 0.048 Uiso 1 1 calc R U . . .
C24B C 0.46690(7) 0.20115(8) 0.35359(6) 0.0303(3) Uani 1 1 d . . . . .
C25B C 0.55649(7) 0.28453(9) 0.40293(7) 0.0327(3) Uani 1 1 d . . . . .
H25C H 0.588672 0.241945 0.402654 0.039 Uiso 1 1 calc R U . . .
H25D H 0.563098 0.309683 0.442028 0.039 Uiso 1 1 calc R U . . .
C26B C 0.57133(7) 0.34000(8) 0.35364(7) 0.0333(3) Uani 1 1 d . . . . .
H26C H 0.561082 0.315291 0.314744 0.040 Uiso 1 1 calc R U . . .
H26D H 0.540206 0.383333 0.355680 0.040 Uiso 1 1 calc R U . . .
C27B C 0.64415(8) 0.36897(9) 0.35642(7) 0.0366(3) Uani 1 1 d . . . . .
H27B H 0.656612 0.387221 0.397669 0.044 Uiso 1 1 calc R U . . .
C28B C 0.64843(10) 0.43462(10) 0.31388(8) 0.0481(4) Uani 1 1 d . . . . .
H28D H 0.617851 0.474644 0.325195 0.072 Uiso 1 1 calc R U . . .
H28E H 0.634960 0.418032 0.273332 0.072 Uiso 1 1 calc R U . . .
H28F H 0.695223 0.453503 0.315716 0.072 Uiso 1 1 calc R U . . .
C29B C 0.69397(9) 0.30720(11) 0.34194(9) 0.0514(5) Uani 1 1 d . . . . .
H29D H 0.740302 0.327466 0.344310 0.077 Uiso 1 1 calc R U . . .
H29E H 0.682231 0.288381 0.301699 0.077 Uiso 1 1 calc R U . . .
H29F H 0.691349 0.266119 0.370506 0.077 Uiso 1 1 calc R U . . .
C30B C 0.27649(7) 0.52758(8) 0.42148(6) 0.0292(3) Uani 1 1 d . . . . .
H30C H 0.243225 0.486368 0.424212 0.035 Uiso 1 1 calc R U . . .
H30D H 0.299065 0.522080 0.383937 0.035 Uiso 1 1 calc R U . . .
C31B C 0.24142(7) 0.60293(8) 0.42371(7) 0.0306(3) Uani 1 1 d . . . . .
H31C H 0.275821 0.643260 0.422687 0.037 Uiso 1 1 calc R U . . .
H31D H 0.219336 0.607311 0.461574 0.037 Uiso 1 1 calc R U . . .
C32B C 0.18822(7) 0.61331(8) 0.37214(7) 0.0318(3) Uani 1 1 d . . . . .
H32C H 0.156817 0.569930 0.370953 0.038 Uiso 1 1 calc R U . . .
H32D H 0.211303 0.613338 0.334617 0.038 Uiso 1 1 calc R U . . .
C33B C 0.14629(7) 0.68566(8) 0.37524(7) 0.0332(3) Uani 1 1 d . . . . .
H33C H 0.109809 0.685138 0.342686 0.040 Uiso 1 1 calc R U . . .
H33D H 0.124292 0.686445 0.413292 0.040 Uiso 1 1 calc R U . . .
C34B C 0.18765(7) 0.75642(8) 0.37051(7) 0.0309(3) Uani 1 1 d . . . . .
C35B C 0.19845(8) 0.78357(8) 0.31389(7) 0.0348(3) Uani 1 1 d . . . . .
H35B H 0.178682 0.757604 0.280166 0.042 Uiso 1 1 calc R U . . .
C36B C 0.23701(8) 0.84706(8) 0.30524(7) 0.0350(3) Uani 1 1 d . . . . .
H36B H 0.242641 0.864072 0.266018 0.042 Uiso 1 1 calc R U . . .
C37B C 0.26765(8) 0.88628(8) 0.35356(6) 0.0314(3) Uani 1 1 d . . . . .
C38B C 0.30760(8) 0.95285(9) 0.34665(7) 0.0365(3) Uani 1 1 d . . . . .
H38B H 0.313119 0.971360 0.307830 0.044 Uiso 1 1 calc R U . . .
C39B C 0.33737(8) 0.98958(9) 0.39378(8) 0.0404(4) Uani 1 1 d . . . . .
H39B H 0.363405 1.033319 0.387527 0.048 Uiso 1 1 calc R U . . .
C40B C 0.33044(8) 0.96383(9) 0.45323(7) 0.0371(3) Uani 1 1 d . . . . .
C41B C 0.36140(9) 1.00056(10) 0.50288(8) 0.0472(4) Uani 1 1 d . . . . .
H41B H 0.388066 1.044069 0.497532 0.057 Uiso 1 1 calc R U . . .
C42B C 0.35366(10) 0.97428(11) 0.55962(8) 0.0512(5) Uani 1 1 d . . . . .
H42B H 0.375888 0.999129 0.592836 0.061 Uiso 1 1 calc R U . . .
C43B C 0.31366(9) 0.91191(10) 0.56834(8) 0.0460(4) Uani 1 1 d . . . . .
H43B H 0.308475 0.894853 0.607628 0.055 Uiso 1 1 calc R U . . .
C44B C 0.28084(8) 0.87366(9) 0.52044(7) 0.0368(3) Uani 1 1 d . . . . .
C45B C 0.23643(8) 0.81168(9) 0.52783(7) 0.0394(4) Uani 1 1 d . . . . .
H45B H 0.227811 0.796220 0.566860 0.047 Uiso 1 1 calc R U . . .
C46B C 0.20633(8) 0.77438(9) 0.48093(7) 0.0349(3) Uani 1 1 d . . . . .
H46B H 0.177406 0.733160 0.487803 0.042 Uiso 1 1 calc R U . . .
C47B C 0.21706(7) 0.79568(8) 0.42046(6) 0.0296(3) Uani 1 1 d . . . . .
C48B C 0.25829(7) 0.85999(8) 0.41195(6) 0.0291(3) Uani 1 1 d . . . . .
C49B C 0.28999(7) 0.89892(8) 0.46175(7) 0.0323(3) Uani 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 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0512
0 1 1 0.0472
4 -1 -1 0.0925
-1 0 0 0.0927
0 1 -1 0.0055
0 -1 2 0.0224
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
C15 O1 C30 118.49(10) . . ?
C7 N1 C1 105.07(12) . . ?
C6 N2 C8 123.06(12) . . ?
C7 N2 C6 106.14(11) . . ?
C7 N2 C8 129.85(12) . . ?
C17 N3 C13 115.82(11) . . ?
C18 N4 C19 104.90(12) . . ?
C18 N5 C24 105.95(11) . . ?
C18 N5 C25 128.28(11) . . ?
C24 N5 C25 124.58(12) . . ?
N1 C1 C2 129.74(14) . . ?
N1 C1 C6 110.11(12) . . ?
C2 C1 C6 120.15(14) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.47(15) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.80(14) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.77(15) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.33(14) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 105.63(12) . . ?
N2 C6 C5 131.89(14) . . ?
C5 C6 C1 122.47(13) . . ?
N1 C7 N2 113.02(12) . . ?
N1 C7 C13 119.69(12) . . ?
N2 C7 C13 127.29(12) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 C9 110.67(12) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.73(13) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10 107.9 . . ?
C9 C10 C11 110.00(15) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 C9 112.42(14) . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 110.69(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C7 120.47(12) . . ?
N3 C13 C14 123.61(12) . . ?
C14 C13 C7 115.91(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.40(12) . . ?
C15 C14 H14 120.3 . . ?
O1 C15 C14 115.87(12) . . ?
O1 C15 C16 125.45(13) . . ?
C14 C15 C16 118.68(12) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 117.95(13) . . ?
C17 C16 H16 121.0 . . ?
N3 C17 C16 124.53(12) . . ?
N3 C17 C18 119.48(12) . . ?
C16 C17 C18 115.99(12) . . ?
N4 C18 N5 113.25(12) . . ?
N4 C18 C17 120.31(12) . . ?
N5 C18 C17 126.43(12) . . ?
N4 C19 C20 129.19(14) . . ?
N4 C19 C24 110.30(12) . . ?
C20 C19 C24 120.49(13) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.86(15) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.00(14) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.96(14) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.85(15) . . ?
C24 C23 H23 121.6 . . ?
N5 C24 C19 105.59(12) . . ?
N5 C24 C23 132.59(14) . . ?
C23 C24 C19 121.82(13) . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 112.19(12) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C25 C26 C27 115.64(13) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27 108.5 . . ?
C26 C27 C28 110.66(14) . . ?
C26 C27 C29 111.06(15) . . ?
C28 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C29 C27 C28 109.64(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
O1 C30 C31 106.86(11) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.28(11) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C31 C32 C33 114.58(12) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.25(12) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C35 C34 C33 118.31(13) . . ?
C35 C34 C47 118.42(13) . . ?
C47 C34 C33 123.26(13) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.34(13) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.67(14) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 122.58(13) . . ?
C36 C37 C48 118.65(13) . . ?
C48 C37 C38 118.77(13) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.86(14) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.02(14) . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 122.14(14) . . ?
C41 C40 C49 119.25(14) . . ?
C49 C40 C39 118.61(13) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.98(15) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.29(15) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.95(15) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 122.60(14) . . ?
C43 C44 C49 119.02(14) . . ?
C49 C44 C45 118.37(13) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.75(14) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.68(14) . . ?
C47 C46 H46 119.2 . . ?
C34 C47 C46 122.77(13) . . ?
C34 C47 C48 119.68(13) . . ?
C48 C47 C46 117.54(13) . . ?
C37 C48 C47 120.22(13) . . ?
C37 C48 C49 119.33(13) . . ?
C47 C48 C49 120.46(13) . . ?
C40 C49 C48 120.38(13) . . ?
C44 C49 C40 119.49(13) . . ?
C44 C49 C48 120.12(13) . . ?
C15B O1B C30B 118.97(11) . . ?
C7B N1B C1B 105.06(12) . . ?
C6B N2B C7B 105.98(11) . . ?
C6B N2B C8B 122.97(12) . . ?
C7B N2B C8B 130.34(12) . . ?
C17B N3B C13B 116.35(11) . . ?
C18B N4B C19B 104.65(12) . . ?
C18B N5B C24B 105.78(11) . . ?
C18B N5B C25B 128.11(12) . . ?
C24B N5B C25B 123.06(12) . . ?
N1B C1B C2B 129.89(14) . . ?
N1B C1B C6B 109.94(12) . . ?
C2B C1B C6B 120.16(13) . . ?
C1B C2B H2B 121.1 . . ?
C3B C2B C1B 117.85(15) . . ?
C3B C2B H2B 121.1 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.19(14) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B H4B 118.9 . . ?
C5B C4B C3B 122.17(14) . . ?
C5B C4B H4B 118.9 . . ?
C4B C5B H5B 121.9 . . ?
C4B C5B C6B 116.24(14) . . ?
C6B C5B H5B 121.9 . . ?
N2B C6B C1B 105.89(12) . . ?
N2B C6B C5B 131.72(14) . . ?
C5B C6B C1B 122.37(13) . . ?
N1B C7B N2B 113.10(12) . . ?
N1B C7B C13B 120.25(12) . . ?
N2B C7B C13B 126.65(12) . . ?
N2B C8B H8BA 109.6 . . ?
N2B C8B H8BB 109.6 . . ?
N2B C8B C9B 110.28(13) . . ?
H8BA C8B H8BB 108.1 . . ?
C9B C8B H8BA 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
C8B C9B H9BA 109.1 . . ?
C8B C9B H9BB 109.1 . . ?
H9BA C9B H9BB 107.8 . . ?
C10B C9B C8B 112.63(16) . . ?
C10B C9B H9BA 109.1 . . ?
C10B C9B H9BB 109.1 . . ?
C9B C10B H10B 108.0 . . ?
C9B C10B C11B 108.6(2) . . ?
C11B C10B H10B 108.0 . . ?
C12B C10B C9B 112.26(17) . . ?
C12B C10B H10B 108.0 . . ?
C12B C10B C11B 111.7(2) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3B C13B C7B 119.26(12) . . ?
N3B C13B C14B 123.53(12) . . ?
C14B C13B C7B 117.20(12) . . ?
C13B C14B H14B 120.6 . . ?
C13B C14B C15B 118.80(13) . . ?
C15B C14B H14B 120.6 . . ?
O1B C15B C14B 115.57(12) . . ?
O1B C15B C16B 125.25(12) . . ?
C14B C15B C16B 119.18(12) . . ?
C15B C16B H16B 121.2 . . ?
C15B C16B C17B 117.57(13) . . ?
C17B C16B H16B 121.2 . . ?
N3B C17B C16B 124.49(13) . . ?
N3B C17B C18B 117.65(12) . . ?
C16B C17B C18B 117.85(12) . . ?
N4B C18B N5B 113.62(12) . . ?
N4B C18B C17B 121.90(12) . . ?
N5B C18B C17B 124.47(12) . . ?
N4B C19B C20B 129.69(14) . . ?
N4B C19B C24B 110.26(12) . . ?
C20B C19B C24B 120.06(14) . . ?
C19B C20B H20B 121.1 . . ?
C21B C20B C19B 117.75(15) . . ?
C21B C20B H20B 121.1 . . ?
C20B C21B H21B 119.2 . . ?
C20B C21B C22B 121.56(15) . . ?
C22B C21B H21B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B C21B 121.61(15) . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B H23B 121.6 . . ?
C22B C23B C24B 116.80(16) . . ?
C24B C23B H23B 121.6 . . ?
N5B C24B C19B 105.67(12) . . ?
N5B C24B C23B 132.11(14) . . ?
C23B C24B C19B 122.22(14) . . ?
N5B C25B H25C 109.5 . . ?
N5B C25B H25D 109.5 . . ?
N5B C25B C26B 110.53(12) . . ?
H25C C25B H25D 108.1 . . ?
C26B C25B H25C 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C25B C26B H26C 108.6 . . ?
C25B C26B H26D 108.6 . . ?
H26C C26B H26D 107.6 . . ?
C27B C26B C25B 114.73(12) . . ?
C27B C26B H26C 108.6 . . ?
C27B C26B H26D 108.6 . . ?
C26B C27B H27B 108.4 . . ?
C26B C27B C29B 111.42(13) . . ?
C28B C27B C26B 109.32(13) . . ?
C28B C27B H27B 108.4 . . ?
C28B C27B C29B 110.77(14) . . ?
C29B C27B H27B 108.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O1B C30B H30C 110.6 . . ?
O1B C30B H30D 110.6 . . ?
O1B C30B C31B 105.92(11) . . ?
H30C C30B H30D 108.7 . . ?
C31B C30B H30C 110.6 . . ?
C31B C30B H30D 110.6 . . ?
C30B C31B H31C 109.2 . . ?
C30B C31B H31D 109.2 . . ?
C30B C31B C32B 111.95(12) . . ?
H31C C31B H31D 107.9 . . ?
C32B C31B H31C 109.2 . . ?
C32B C31B H31D 109.2 . . ?
C31B C32B H32C 108.7 . . ?
C31B C32B H32D 108.7 . . ?
C31B C32B C33B 114.24(12) . . ?
H32C C32B H32D 107.6 . . ?
C33B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
C32B C33B H33C 108.8 . . ?
C32B C33B H33D 108.8 . . ?
H33C C33B H33D 107.7 . . ?
C34B C33B C32B 113.82(12) . . ?
C34B C33B H33C 108.8 . . ?
C34B C33B H33D 108.8 . . ?
C35B C34B C33B 118.23(13) . . ?
C35B C34B C47B 118.44(14) . . ?
C47B C34B C33B 123.31(13) . . ?
C34B C35B H35B 118.9 . . ?
C36B C35B C34B 122.25(14) . . ?
C36B C35B H35B 118.9 . . ?
C35B C36B H36B 119.7 . . ?
C35B C36B C37B 120.69(14) . . ?
C37B C36B H36B 119.7 . . ?
C36B C37B C38B 122.54(14) . . ?
C36B C37B C48B 118.71(14) . . ?
C48B C37B C38B 118.74(14) . . ?
C37B C38B H38B 119.1 . . ?
C39B C38B C37B 121.74(14) . . ?
C39B C38B H38B 119.1 . . ?
C38B C39B H39B 119.4 . . ?
C38B C39B C40B 121.15(15) . . ?
C40B C39B H39B 119.4 . . ?
C41B C40B C39B 122.25(16) . . ?
C41B C40B C49B 119.18(15) . . ?
C49B C40B C39B 118.57(14) . . ?
C40B C41B H41B 119.6 . . ?
C42B C41B C40B 120.79(17) . . ?
C42B C41B H41B 119.6 . . ?
C41B C42B H42B 119.8 . . ?
C41B C42B C43B 120.39(16) . . ?
C43B C42B H42B 119.8 . . ?
C42B C43B H43B 119.4 . . ?
C42B C43B C44B 121.24(16) . . ?
C44B C43B H43B 119.4 . . ?
C43B C44B C45B 122.78(15) . . ?
C43B C44B C49B 118.86(16) . . ?
C49B C44B C45B 118.32(14) . . ?
C44B C45B H45B 119.1 . . ?
C46B C45B C44B 121.88(14) . . ?
C46B C45B H45B 119.1 . . ?
C45B C46B H46B 119.2 . . ?
C45B C46B C47B 121.59(15) . . ?
C47B C46B H46B 119.2 . . ?
C34B C47B C46B 122.82(14) . . ?
C34B C47B C48B 119.67(13) . . ?
C48B C47B C46B 117.51(13) . . ?
C37B C48B C47B 120.20(13) . . ?
C37B C48B C49B 119.37(13) . . ?
C49B C48B C47B 120.43(13) . . ?
C44B C49B C40B 119.49(14) . . ?
C44B C49B C48B 120.10(14) . . ?
C48B C49B C40B 120.40(14) . . ?
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
O1 C15 1.3572(16) . ?
O1 C30 1.4410(16) . ?
N1 C1 1.3788(18) . ?
N1 C7 1.3262(17) . ?
N2 C6 1.3856(18) . ?
N2 C7 1.3756(18) . ?
N2 C8 1.4654(17) . ?
N3 C13 1.3520(17) . ?
N3 C17 1.3467(18) . ?
N4 C18 1.3222(18) . ?
N4 C19 1.3822(18) . ?
N5 C18 1.3782(17) . ?
N5 C24 1.3886(17) . ?
N5 C25 1.4739(18) . ?
C1 C2 1.400(2) . ?
C1 C6 1.405(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C7 C13 1.4844(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(3) . ?
C10 C12 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3841(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3840(19) . ?
C15 C16 1.3859(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3978(19) . ?
C17 C18 1.4801(18) . ?
C19 C20 1.397(2) . ?
C19 C24 1.402(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.533(2) . ?
C27 C29 1.531(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5168(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5242(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5380(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(2) . ?
C34 C35 1.396(2) . ?
C34 C47 1.4132(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(2) . ?
C37 C38 1.437(2) . ?
C37 C48 1.4234(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.345(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.438(2) . ?
C40 C41 1.393(2) . ?
C40 C49 1.424(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(2) . ?
C44 C45 1.434(2) . ?
C44 C49 1.421(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.350(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.4479(19) . ?
C47 C48 1.4279(19) . ?
C48 C49 1.4279(19) . ?
O1B C15B 1.3556(16) . ?
O1B C30B 1.4420(16) . ?
N1B C1B 1.3789(18) . ?
N1B C7B 1.3222(18) . ?
N2B C6B 1.3788(17) . ?
N2B C7B 1.3794(17) . ?
N2B C8B 1.4671(17) . ?
N3B C13B 1.3493(17) . ?
N3B C17B 1.3450(17) . ?
N4B C18B 1.3148(18) . ?
N4B C19B 1.3859(18) . ?
N5B C18B 1.3793(18) . ?
N5B C24B 1.3842(18) . ?
N5B C25B 1.4672(18) . ?
C1B C2B 1.399(2) . ?
C1B C6B 1.406(2) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.380(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.404(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.385(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3948(19) . ?
C7B C13B 1.4782(18) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.536(2) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.516(2) . ?
C10B H10B 1.0000 . ?
C10B C11B 1.537(3) . ?
C10B C12B 1.512(3) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.3863(19) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3883(19) . ?
C15B C16B 1.3902(19) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.3942(19) . ?
C17B C18B 1.4763(19) . ?
C19B C20B 1.398(2) . ?
C19B C24B 1.401(2) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.380(2) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.397(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.381(2) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.393(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.533(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.522(2) . ?
C27B H27B 1.0000 . ?
C27B C28B 1.520(2) . ?
C27B C29B 1.527(2) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.5141(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.5203(19) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.5369(19) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.510(2) . ?
C34B C35B 1.397(2) . ?
C34B C47B 1.415(2) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.386(2) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.396(2) . ?
C37B C38B 1.440(2) . ?
C37B C48B 1.4233(19) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.347(2) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.434(2) . ?
C40B C41B 1.399(2) . ?
C40B C49B 1.427(2) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.383(3) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.386(3) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.397(2) . ?
C44B C45B 1.427(2) . ?
C44B C49B 1.423(2) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.351(2) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.447(2) . ?
C47B C48B 1.427(2) . ?
C48B C49B 1.426(2) . ?
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
O1 C15 C16 C17 -178.12(13) . . . . ?
O1 C30 C31 C32 179.10(11) . . . . ?
N1 C1 C2 C3 -179.10(15) . . . . ?
N1 C1 C6 N2 -1.28(16) . . . . ?
N1 C1 C6 C5 179.45(13) . . . . ?
N1 C7 C13 N3 -167.92(12) . . . . ?
N1 C7 C13 C14 11.37(19) . . . . ?
N2 C7 C13 N3 11.8(2) . . . . ?
N2 C7 C13 C14 -168.91(13) . . . . ?
N2 C8 C9 C10 -179.96(12) . . . . ?
N3 C13 C14 C15 -0.1(2) . . . . ?
N3 C17 C18 N4 -154.51(13) . . . . ?
N3 C17 C18 N5 26.6(2) . . . . ?
N4 C19 C20 C21 -178.16(14) . . . . ?
N4 C19 C24 N5 -0.52(16) . . . . ?
N4 C19 C24 C23 178.95(13) . . . . ?
N5 C25 C26 C27 64.87(17) . . . . ?
C1 N1 C7 N2 0.59(16) . . . . ?
C1 N1 C7 C13 -179.65(12) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C1 C6 N2 178.88(13) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 N2 -178.83(15) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C6 N2 C7 N1 -1.40(16) . . . . ?
C6 N2 C7 C13 178.86(13) . . . . ?
C6 N2 C8 C9 -80.42(16) . . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
C7 N1 C1 C2 -179.73(15) . . . . ?
C7 N1 C1 C6 0.45(16) . . . . ?
C7 N2 C6 C1 1.56(15) . . . . ?
C7 N2 C6 C5 -179.27(15) . . . . ?
C7 N2 C8 C9 86.82(17) . . . . ?
C7 C13 C14 C15 -179.40(12) . . . . ?
C8 N2 C6 C1 171.40(12) . . . . ?
C8 N2 C6 C5 -9.4(2) . . . . ?
C8 N2 C7 N1 -170.29(13) . . . . ?
C8 N2 C7 C13 10.0(2) . . . . ?
C8 C9 C10 C11 -172.93(13) . . . . ?
C8 C9 C10 C12 63.24(18) . . . . ?
C13 N3 C17 C16 -0.2(2) . . . . ?
C13 N3 C17 C18 178.99(12) . . . . ?
C13 C14 C15 O1 178.60(12) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 O1 C30 C31 175.09(11) . . . . ?
C15 C16 C17 N3 -0.8(2) . . . . ?
C15 C16 C17 C18 179.96(12) . . . . ?
C16 C17 C18 N4 24.76(19) . . . . ?
C16 C17 C18 N5 -154.16(13) . . . . ?
C17 N3 C13 C7 179.93(12) . . . . ?
C17 N3 C13 C14 0.69(19) . . . . ?
C18 N4 C19 C20 178.74(15) . . . . ?
C18 N4 C19 C24 0.10(16) . . . . ?
C18 N5 C24 C19 0.72(15) . . . . ?
C18 N5 C24 C23 -178.68(16) . . . . ?
C18 N5 C25 C26 65.12(18) . . . . ?
C19 N4 C18 N5 0.39(16) . . . . ?
C19 N4 C18 C17 -178.67(12) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C20 C19 C24 N5 -179.30(13) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C23 C24 N5 178.54(15) . . . . ?
C22 C23 C24 C19 -0.8(2) . . . . ?
C24 N5 C18 N4 -0.72(16) . . . . ?
C24 N5 C18 C17 178.27(13) . . . . ?
C24 N5 C25 C26 -100.70(15) . . . . ?
C24 C19 C20 C21 0.4(2) . . . . ?
C25 N5 C18 N4 -168.62(13) . . . . ?
C25 N5 C18 C17 10.4(2) . . . . ?
C25 N5 C24 C19 169.18(13) . . . . ?
C25 N5 C24 C23 -10.2(2) . . . . ?
C25 C26 C27 C28 -165.43(14) . . . . ?
C25 C26 C27 C29 72.56(18) . . . . ?
C30 O1 C15 C14 179.66(12) . . . . ?
C30 O1 C15 C16 -0.9(2) . . . . ?
C30 C31 C32 C33 -173.48(12) . . . . ?
C31 C32 C33 C34 -67.27(16) . . . . ?
C32 C33 C34 C35 -83.94(16) . . . . ?
C32 C33 C34 C47 95.63(16) . . . . ?
C33 C34 C35 C36 178.96(13) . . . . ?
C33 C34 C47 C46 3.2(2) . . . . ?
C33 C34 C47 C48 -177.96(12) . . . . ?
C34 C35 C36 C37 -0.3(2) . . . . ?
C34 C47 C48 C37 -1.69(19) . . . . ?
C34 C47 C48 C49 178.54(12) . . . . ?
C35 C34 C47 C46 -177.19(13) . . . . ?
C35 C34 C47 C48 1.61(19) . . . . ?
C35 C36 C37 C38 179.80(13) . . . . ?
C35 C36 C37 C48 0.3(2) . . . . ?
C36 C37 C38 C39 179.01(14) . . . . ?
C36 C37 C48 C47 0.7(2) . . . . ?
C36 C37 C48 C49 -179.48(13) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C37 C48 C49 C40 0.4(2) . . . . ?
C37 C48 C49 C44 -179.07(12) . . . . ?
C38 C37 C48 C47 -178.82(12) . . . . ?
C38 C37 C48 C49 0.96(19) . . . . ?
C38 C39 C40 C41 -179.59(15) . . . . ?
C38 C39 C40 C49 0.9(2) . . . . ?
C39 C40 C41 C42 -179.00(15) . . . . ?
C39 C40 C49 C44 178.15(13) . . . . ?
C39 C40 C49 C48 -1.3(2) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C41 C40 C49 C44 -1.4(2) . . . . ?
C41 C40 C49 C48 179.13(13) . . . . ?
C41 C42 C43 C44 -0.9(2) . . . . ?
C42 C43 C44 C45 178.54(15) . . . . ?
C42 C43 C44 C49 0.0(2) . . . . ?
C43 C44 C45 C46 178.59(15) . . . . ?
C43 C44 C49 C40 1.1(2) . . . . ?
C43 C44 C49 C48 -179.38(13) . . . . ?
C44 C45 C46 C47 0.9(2) . . . . ?
C45 C44 C49 C40 -177.48(13) . . . . ?
C45 C44 C49 C48 2.0(2) . . . . ?
C45 C46 C47 C34 -179.34(14) . . . . ?
C45 C46 C47 C48 1.8(2) . . . . ?
C46 C47 C48 C37 177.17(12) . . . . ?
C46 C47 C48 C49 -2.60(19) . . . . ?
C47 C34 C35 C36 -0.6(2) . . . . ?
C47 C48 C49 C40 -179.82(12) . . . . ?
C47 C48 C49 C44 0.7(2) . . . . ?
C48 C37 C38 C39 -1.4(2) . . . . ?
C49 C40 C41 C42 0.5(2) . . . . ?
C49 C44 C45 C46 -2.8(2) . . . . ?
O1B C15B C16B C17B 176.89(13) . . . . ?
O1B C30B C31B C32B 178.85(11) . . . . ?
N1B C1B C2B C3B 179.83(15) . . . . ?
N1B C1B C6B N2B 1.40(15) . . . . ?
N1B C1B C6B C5B -179.67(13) . . . . ?
N1B C7B C13B N3B 170.26(12) . . . . ?
N1B C7B C13B C14B -9.22(19) . . . . ?
N2B C7B C13B N3B -8.5(2) . . . . ?
N2B C7B C13B C14B 171.98(13) . . . . ?
N2B C8B C9B C10B -178.34(14) . . . . ?
N3B C13B C14B C15B 1.9(2) . . . . ?
N3B C17B C18B N4B 146.84(13) . . . . ?
N3B C17B C18B N5B -32.1(2) . . . . ?
N4B C19B C20B C21B 178.50(14) . . . . ?
N4B C19B C24B N5B 0.92(16) . . . . ?
N4B C19B C24B C23B -178.67(13) . . . . ?
N5B C25B C26B C27B -176.54(12) . . . . ?
C1B N1B C7B N2B -0.10(16) . . . . ?
C1B N1B C7B C13B -179.05(12) . . . . ?
C1B C2B C3B C4B 0.6(2) . . . . ?
C2B C1B C6B N2B -177.66(13) . . . . ?
C2B C1B C6B C5B 1.3(2) . . . . ?
C2B C3B C4B C5B 0.2(2) . . . . ?
C3B C4B C5B C6B -0.3(2) . . . . ?
C4B C5B C6B N2B 178.20(14) . . . . ?
C4B C5B C6B C1B -0.4(2) . . . . ?
C6B N2B C7B N1B 0.97(16) . . . . ?
C6B N2B C7B C13B 179.85(13) . . . . ?
C6B N2B C8B C9B 83.74(17) . . . . ?
C6B C1B C2B C3B -1.3(2) . . . . ?
C7B N1B C1B C2B 178.13(15) . . . . ?
C7B N1B C1B C6B -0.82(15) . . . . ?
C7B N2B C6B C1B -1.39(14) . . . . ?
C7B N2B C6B C5B 179.83(15) . . . . ?
C7B N2B C8B C9B -85.21(18) . . . . ?
C7B C13B C14B C15B -178.65(12) . . . . ?
C8B N2B C6B C1B -172.64(12) . . . . ?
C8B N2B C6B C5B 8.6(2) . . . . ?
C8B N2B C7B N1B 171.33(13) . . . . ?
C8B N2B C7B C13B -9.8(2) . . . . ?
C8B C9B C10B C11B 171.72(17) . . . . ?
C8B C9B C10B C12B -64.2(2) . . . . ?
C13B N3B C17B C16B -0.2(2) . . . . ?
C13B N3B C17B C18B -179.17(12) . . . . ?
C13B C14B C15B O1B -178.96(12) . . . . ?
C13B C14B C15B C16B 0.5(2) . . . . ?
C14B C15B C16B C17B -2.46(19) . . . . ?
C15B O1B C30B C31B -172.62(11) . . . . ?
C15B C16B C17B N3B 2.5(2) . . . . ?
C15B C16B C17B C18B -178.62(12) . . . . ?
C16B C17B C18B N4B -32.16(19) . . . . ?
C16B C17B C18B N5B 148.89(13) . . . . ?
C17B N3B C13B C7B 178.57(12) . . . . ?
C17B N3B C13B C14B -1.99(19) . . . . ?
C18B N4B C19B C20B 179.85(15) . . . . ?
C18B N4B C19B C24B -0.26(15) . . . . ?
C18B N5B C24B C19B -1.18(15) . . . . ?
C18B N5B C24B C23B 178.35(16) . . . . ?
C18B N5B C25B C26B -78.66(17) . . . . ?
C19B N4B C18B N5B -0.53(16) . . . . ?
C19B N4B C18B C17B -179.59(12) . . . . ?
C19B C20B C21B C22B 0.8(2) . . . . ?
C20B C19B C24B N5B -179.18(13) . . . . ?
C20B C19B C24B C23B 1.2(2) . . . . ?
C20B C21B C22B C23B 0.1(3) . . . . ?
C21B C22B C23B C24B -0.3(2) . . . . ?
C22B C23B C24B N5B -179.86(15) . . . . ?
C22B C23B C24B C19B -0.4(2) . . . . ?
C24B N5B C18B N4B 1.12(16) . . . . ?
C24B N5B C18B C17B -179.85(13) . . . . ?
C24B N5B C25B C26B 78.71(17) . . . . ?
C24B C19B C20B C21B -1.4(2) . . . . ?
C25B N5B C18B N4B 161.54(13) . . . . ?
C25B N5B C18B C17B -19.4(2) . . . . ?
C25B N5B C24B C19B -162.84(13) . . . . ?
C25B N5B C24B C23B 16.7(2) . . . . ?
C25B C26B C27B C28B -168.28(13) . . . . ?
C25B C26B C27B C29B 68.95(17) . . . . ?
C30B O1B C15B C14B 178.23(12) . . . . ?
C30B O1B C15B C16B -1.1(2) . . . . ?
C30B C31B C32B C33B 174.58(12) . . . . ?
C31B C32B C33B C34B 64.75(17) . . . . ?
C32B C33B C34B C35B 85.75(16) . . . . ?
C32B C33B C34B C47B -92.98(17) . . . . ?
C33B C34B C35B C36B -178.51(13) . . . . ?
C33B C34B C47B C46B -4.3(2) . . . . ?
C33B C34B C47B C48B 176.84(12) . . . . ?
C34B C35B C36B C37B 0.8(2) . . . . ?
C34B C47B C48B C37B 2.4(2) . . . . ?
C34B C47B C48B C49B -178.12(13) . . . . ?
C35B C34B C47B C46B 176.97(13) . . . . ?
C35B C34B C47B C48B -1.9(2) . . . . ?
C35B C36B C37B C38B -179.43(14) . . . . ?
C35B C36B C37B C48B -0.3(2) . . . . ?
C36B C37B C38B C39B -179.34(15) . . . . ?
C36B C37B C48B C47B -1.3(2) . . . . ?
C36B C37B C48B C49B 179.21(13) . . . . ?
C37B C38B C39B C40B -0.1(2) . . . . ?
C37B C48B C49B C40B 0.3(2) . . . . ?
C37B C48B C49B C44B 179.63(13) . . . . ?
C38B C37B C48B C47B 177.84(13) . . . . ?
C38B C37B C48B C49B -1.6(2) . . . . ?
C38B C39B C40B C41B 179.35(16) . . . . ?
C38B C39B C40B C49B -1.3(2) . . . . ?
C39B C40B C41B C42B 179.95(16) . . . . ?
C39B C40B C49B C44B -178.20(14) . . . . ?
C39B C40B C49B C48B 1.1(2) . . . . ?
C40B C41B C42B C43B -1.5(3) . . . . ?
C41B C40B C49B C44B 1.2(2) . . . . ?
C41B C40B C49B C48B -179.48(14) . . . . ?
C41B C42B C43B C44B 0.6(3) . . . . ?
C42B C43B C44B C45B -176.62(16) . . . . ?
C42B C43B C44B C49B 1.1(2) . . . . ?
C43B C44B C45B C46B -178.52(16) . . . . ?
C43B C44B C49B C40B -2.0(2) . . . . ?
C43B C44B C49B C48B 178.65(14) . . . . ?
C44B C45B C46B C47B -0.5(2) . . . . ?
C45B C44B C49B C40B 175.82(14) . . . . ?
C45B C44B C49B C48B -3.5(2) . . . . ?
C45B C46B C47B C34B 178.27(14) . . . . ?
C45B C46B C47B C48B -2.8(2) . . . . ?
C46B C47B C48B C37B -176.48(13) . . . . ?
C46B C47B C48B C49B 3.0(2) . . . . ?
C47B C34B C35B C36B 0.3(2) . . . . ?
C47B C48B C49B C40B -179.13(13) . . . . ?
C47B C48B C49B C44B 0.2(2) . . . . ?
C48B C37B C38B C39B 1.5(2) . . . . ?
C49B C40B C41B C42B 0.6(3) . . . . ?
C49B C44B C45B C46B 3.7(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.9992 -0.9994 0.0051 0.0250 -0.1072
0.0002 0.9992 0.9994 -0.0051 -0.0250 0.1072
3.9993 -0.9991 -1.0012 -0.0079 0.3265 -0.0233
-0.9999 -0.0000 0.0005 0.0033 -0.0754 -0.0210
0.0002 0.9989 -0.9993 -0.1077 -0.0146 0.0173
-0.0002 -0.9987 1.9987 0.1590 0.0095 0.0276
