#------------------------------------------------------------------------------
#$Date: 2026-04-07 01:02:10 +0200 (Tue 07 de Apr de 2026) $
#$Revision: 305457 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720824.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_7720824
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         'C67 H61 N5'
_chemical_formula_sum            'C67 H61 N5'
_chemical_formula_weight         936.20
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-04-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_audit_update_record
;
2026-02-17 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8568(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0953(2)
_cell_length_b                   12.63448(11)
_cell_length_c                   16.11327(12)
_cell_measurement_reflns_used    25945
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.0730
_cell_measurement_theta_min      2.8080
_cell_volume                     5157.94(7)
_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    -86.00 -36.00   0.50    1.50    --  -57.24 125.00  90.00  100
  2  ω    -70.00 -36.00   0.50    1.50    --  -57.24 125.00 -30.00   68
  3  ω    -85.00 -36.00   0.50    1.50    --  -57.24 125.00  30.00   98
  4  ω    -85.00 -59.00   0.50    1.50    --  -57.24 125.00-120.00   52
  5  ω     28.00  55.00   0.50    1.50    --   60.05  15.00  30.00   54
  6  ω     36.00  62.00   0.50    1.50    --   60.05-125.00-120.00   52
  7  ω     27.00  66.00   0.50    1.50    --   60.05  15.00-180.00   78
  8  ω     68.00 106.00   0.50    1.50    --   60.05  15.00  30.00   76
  9  ω     75.00 107.00   0.50    1.50    --   60.05  15.00-180.00   64
 10  ω     35.00  89.00   0.50    1.50    --   60.05-125.00 -60.00  108
 11  ω     44.00  70.00   0.50    1.50    --   60.05-125.00   0.00   52
 12  ω     20.00  45.00   0.50    1.50    --   60.05 -94.00 -30.00   50
 13  ω     35.00  72.00   0.50    1.50    --   60.05-125.00 120.00   74
 14  ω     48.00  76.00   0.50    1.50    --   74.47 -94.00   0.00   56
 15  ω     40.00  83.00   0.50    1.50    --   79.86 -94.00  90.00   86
 16  ω     52.00  78.00   0.50    1.50    --   79.86  15.00  60.00   52
 17  ω     43.00  79.00   0.50    1.50    --   79.86 -94.00 120.00   72
 18  ω     41.00  75.00   0.50    1.50    --   79.86 -94.00 -90.00   68
 19  ω    101.00 126.00   0.50    1.50    --   79.86  15.00 150.00   50
 20  ω     49.00  74.00   0.50    1.50    --   79.86 -94.00 -30.00   50
 21  ω     36.00  90.00   0.50    1.50    --   79.86-125.00  30.00  108
 22  ω     52.00  87.00   0.50    1.50    --   79.86 -94.00 150.00   70
 23  ω     43.00  82.00   0.50    1.50    --   79.86 -94.00  30.00   78
 24  ω     48.00  83.00   0.50    1.50    --   79.86  15.00-120.00   70
 25  ω     41.00  69.00   0.50    1.50    --   79.86 -94.00-180.00   56
 26  ω     42.00  90.00   0.50    1.50    --   79.86 -94.00 -60.00   96
 27  ω     50.00 125.00   0.50    1.50    --   79.86  15.00   0.00  150
 28  ω    101.00 126.00   0.50    1.50    --   79.86  15.00  60.00   50
 29  ω     43.00  79.00   0.50    1.50    --   79.86 -94.00-150.00   72
 30  ω     54.00  79.00   0.50    1.50    --   79.86-125.00-150.00   50
 31  ω     38.00  64.00   0.50    1.50    --   79.86-118.00 124.00   52
 32  ω     48.00  93.00   0.50    1.50    --   79.86  15.00 -60.00   90
 33  ω     40.00  89.00   0.50    1.50    --   79.86 -94.00  60.00   98
 34  ω     83.00 108.00   0.50    1.50    --   79.86-125.00-120.00   50
 35  ω     57.00  96.00   0.50    1.50    --   79.86  15.00 150.00   78
;
_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      0.0588435000
_diffrn_orient_matrix_UB_12      0.0305375000
_diffrn_orient_matrix_UB_13      0.0209551000
_diffrn_orient_matrix_UB_21      -0.0128832000
_diffrn_orient_matrix_UB_22      0.1042222000
_diffrn_orient_matrix_UB_23      0.0403062000
_diffrn_orient_matrix_UB_31      0.0082537000
_diffrn_orient_matrix_UB_32      -0.0554348000
_diffrn_orient_matrix_UB_33      0.0873837000
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53092
_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         74.250
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.877
_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    1.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0484
_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)+(0.0594P)²+2.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9124
_reflns_number_total             10382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00490c2.cif
_cod_data_source_block           L1
_cod_original_cell_volume        5157.94(8)
_cod_database_code               7720824
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C67 H61 N5 '
_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   0.963
_shelx_estimated_absorpt_t_min   0.830
_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), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C44(H44A,H44B), C45(H45A,H45B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C39(H39),
  C41(H41), C42(H42), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
;
_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.584
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
N1 N 0.12812(5) 0.92750(10) 0.17581(8) 0.0313(3) Uani 1 1 d . . . . .
N2 N 0.20314(5) 0.83177(10) 0.21140(8) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.23329(5) 0.92887(10) 0.06437(8) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.30118(5) 0.90528(10) -0.09758(8) 0.0313(3) Uani 1 1 d . . . . .
N5 N 0.34173(5) 0.95354(10) 0.03679(8) 0.0303(3) Uani 1 1 d . . . . .
C1 C 0.12818(6) 0.86887(12) 0.24846(9) 0.0296(3) Uani 1 1 d . . . . .
C2 C 0.09007(6) 0.86268(12) 0.29621(10) 0.0317(3) Uani 1 1 d . . . . .
H2 H 0.058608 0.903374 0.280800 0.038 Uiso 1 1 calc R U . . .
C3 C 0.09913(6) 0.79602(12) 0.36643(9) 0.0309(3) Uani 1 1 d . . . . .
C4 C 0.14639(6) 0.73678(13) 0.38819(10) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.152201 0.692059 0.436955 0.040 Uiso 1 1 calc R U . . .
C5 C 0.18454(6) 0.74092(13) 0.34178(10) 0.0334(3) Uani 1 1 d . . . . .
H5 H 0.215917 0.699926 0.357045 0.040 Uiso 1 1 calc R U . . .
C6 C 0.17450(6) 0.80854(12) 0.27134(9) 0.0291(3) Uani 1 1 d . . . . .
C7 C 0.17274(6) 0.90299(11) 0.15566(9) 0.0281(3) Uani 1 1 d . . . . .
C8 C 0.25113(6) 0.77397(12) 0.20518(9) 0.0298(3) Uani 1 1 d . . . . .
H8A H 0.268537 0.744544 0.261864 0.036 Uiso 1 1 calc R U . . .
H8B H 0.276087 0.823499 0.187892 0.036 Uiso 1 1 calc R U . . .
C9 C 0.23792(6) 0.68452(12) 0.14038(10) 0.0343(3) Uani 1 1 d . . . . .
H9A H 0.220831 0.715118 0.083980 0.041 Uiso 1 1 calc R U . . .
H9B H 0.211963 0.637116 0.157284 0.041 Uiso 1 1 calc R U . . .
C10 C 0.28525(7) 0.61814(14) 0.13078(13) 0.0427(4) Uani 1 1 d . . . . .
H10 H 0.302663 0.588032 0.187973 0.051 Uiso 1 1 calc R U . . .
C11 C 0.32599(8) 0.68359(17) 0.09909(15) 0.0562(5) Uani 1 1 d . . . . .
H11A H 0.355059 0.637681 0.092628 0.084 Uiso 1 1 calc R U . . .
H11B H 0.339742 0.739578 0.140541 0.084 Uiso 1 1 calc R U . . .
H11C H 0.309312 0.715492 0.043779 0.084 Uiso 1 1 calc R U . . .
C12 C 0.26561(10) 0.52630(18) 0.06943(17) 0.0662(6) Uani 1 1 d . . . . .
H12A H 0.247778 0.554398 0.013245 0.099 Uiso 1 1 calc R U . . .
H12B H 0.240806 0.483022 0.091852 0.099 Uiso 1 1 calc R U . . .
H12C H 0.295671 0.482674 0.063919 0.099 Uiso 1 1 calc R U . . .
C13 C 0.05865(6) 0.78807(13) 0.42003(10) 0.0339(3) Uani 1 1 d . . . . .
H13A H 0.068279 0.728697 0.460886 0.041 Uiso 1 1 calc R U . . .
H13B H 0.023634 0.772267 0.382166 0.041 Uiso 1 1 calc R U . . .
C14 C 0.05500(6) 0.88985(14) 0.46958(10) 0.0356(3) Uani 1 1 d . . . . .
H14A H 0.027260 0.881732 0.501623 0.043 Uiso 1 1 calc R U . . .
H14B H 0.044679 0.949084 0.428777 0.043 Uiso 1 1 calc R U . . .
C15 C 0.10764(7) 0.91641(15) 0.53229(11) 0.0420(4) Uani 1 1 d . . . . .
H15A H 0.117500 0.857493 0.573544 0.050 Uiso 1 1 calc R U . . .
H15B H 0.135439 0.922592 0.500168 0.050 Uiso 1 1 calc R U . . .
C16 C 0.10564(6) 1.01778(14) 0.58092(11) 0.0380(4) Uani 1 1 d . . . . .
C17 C 0.12327(7) 1.11170(16) 0.55195(11) 0.0449(4) Uani 1 1 d . . . . .
H17 H 0.137784 1.109687 0.503240 0.054 Uiso 1 1 calc R U . . .
C18 C 0.12037(7) 1.20756(15) 0.59159(12) 0.0447(4) Uani 1 1 d . . . . .
H18 H 0.133027 1.269776 0.570048 0.054 Uiso 1 1 calc R U . . .
C19 C 0.09903(6) 1.21408(13) 0.66298(11) 0.0381(4) Uani 1 1 d . . . . .
C20 C 0.09563(7) 1.31234(14) 0.70710(13) 0.0453(4) Uani 1 1 d . . . . .
H20 H 0.107659 1.375772 0.686373 0.054 Uiso 1 1 calc R U . . .
C21 C 0.07596(7) 1.31623(14) 0.77643(12) 0.0459(4) Uani 1 1 d . . . . .
H21 H 0.074824 1.382236 0.804173 0.055 Uiso 1 1 calc R U . . .
C22 C 0.05642(6) 1.22287(14) 0.81019(11) 0.0400(4) Uani 1 1 d . . . . .
C23 C 0.03506(7) 1.22478(17) 0.88161(12) 0.0491(5) Uani 1 1 d . . . . .
H23 H 0.033181 1.289980 0.910102 0.059 Uiso 1 1 calc R U . . .
C24 C 0.01660(7) 1.13360(19) 0.91168(12) 0.0517(5) Uani 1 1 d . . . . .
H24 H 0.001986 1.136937 0.960240 0.062 Uiso 1 1 calc R U . . .
C25 C 0.01916(7) 1.03719(17) 0.87173(11) 0.0455(4) Uani 1 1 d . . . . .
H25 H 0.006162 0.975153 0.892988 0.055 Uiso 1 1 calc R U . . .
C26 C 0.04072(6) 1.03062(14) 0.80042(10) 0.0362(3) Uani 1 1 d . . . . .
C27 C 0.04539(6) 0.93285(13) 0.75786(11) 0.0381(4) Uani 1 1 d . . . . .
H27 H 0.033458 0.869478 0.778826 0.046 Uiso 1 1 calc R U . . .
C28 C 0.06616(6) 0.92785(13) 0.68911(11) 0.0371(4) Uani 1 1 d . . . . .
H28 H 0.068767 0.861074 0.663337 0.044 Uiso 1 1 calc R U . . .
C29 C 0.08453(6) 1.02109(13) 0.65356(10) 0.0326(3) Uani 1 1 d . . . . .
C30 C 0.08101(6) 1.11955(12) 0.69502(10) 0.0318(3) Uani 1 1 d . . . . .
C31 C 0.05927(6) 1.12455(13) 0.76794(10) 0.0330(3) Uani 1 1 d . . . . .
C32 C 0.18589(6) 0.94903(11) 0.07912(9) 0.0275(3) Uani 1 1 d . . . . .
C33 C 0.14781(6) 1.01101(12) 0.02445(9) 0.0311(3) Uani 1 1 d . . . . .
H33 H 0.114869 1.025260 0.037527 0.037 Uiso 1 1 calc R U . . .
C34 C 0.15910(6) 1.05103(13) -0.04888(10) 0.0334(3) Uani 1 1 d . . . . .
H34 H 0.134132 1.094186 -0.086671 0.040 Uiso 1 1 calc R U . . .
C35 C 0.20705(6) 1.02773(13) -0.06677(10) 0.0327(3) Uani 1 1 d . . . . .
H35 H 0.215196 1.052254 -0.117858 0.039 Uiso 1 1 calc R U . . .
C36 C 0.24314(6) 0.96735(12) -0.00795(9) 0.0288(3) Uani 1 1 d . . . . .
C37 C 0.29511(6) 0.94224(12) -0.02396(9) 0.0291(3) Uani 1 1 d . . . . .
C38 C 0.35517(6) 0.89027(12) -0.08495(10) 0.0311(3) Uani 1 1 d . . . . .
C39 C 0.38425(6) 0.85209(13) -0.14050(10) 0.0351(3) Uani 1 1 d . . . . .
H39 H 0.367015 0.830200 -0.196648 0.042 Uiso 1 1 calc R U . . .
C40 C 0.43893(6) 0.84642(13) -0.11270(11) 0.0365(3) Uani 1 1 d . . . . .
C41 C 0.46360(6) 0.87915(13) -0.02932(11) 0.0380(4) Uani 1 1 d . . . . .
H41 H 0.500963 0.875037 -0.011173 0.046 Uiso 1 1 calc R U . . .
C42 C 0.43579(6) 0.91698(13) 0.02718(11) 0.0358(3) Uani 1 1 d . . . . .
H42 H 0.453168 0.938909 0.083254 0.043 Uiso 1 1 calc R U . . .
C43 C 0.38107(6) 0.92161(12) -0.00160(10) 0.0313(3) Uani 1 1 d . . . . .
C44 C 0.35105(6) 1.00795(13) 0.11970(9) 0.0338(3) Uani 1 1 d . . . . .
H44A H 0.375776 0.965558 0.163328 0.041 Uiso 1 1 calc R U . . .
H44B H 0.317338 1.013649 0.137364 0.041 Uiso 1 1 calc R U . . .
C45 C 0.37390(6) 1.11815(13) 0.11561(10) 0.0348(3) Uani 1 1 d . . . . .
H45A H 0.408092 1.110909 0.099685 0.042 Uiso 1 1 calc R U . . .
H45B H 0.381244 1.149413 0.173603 0.042 Uiso 1 1 calc R U . . .
C46 C 0.33951(7) 1.19569(13) 0.05344(10) 0.0371(4) Uani 1 1 d . . . . .
H46 H 0.330877 1.162776 -0.004693 0.045 Uiso 1 1 calc R U . . .
C47 C 0.28786(7) 1.22149(15) 0.07748(12) 0.0453(4) Uani 1 1 d . . . . .
H47A H 0.295397 1.259471 0.132089 0.068 Uiso 1 1 calc R U . . .
H47B H 0.269039 1.155674 0.082847 0.068 Uiso 1 1 calc R U . . .
H47C H 0.265927 1.265902 0.032958 0.068 Uiso 1 1 calc R U . . .
C48 C 0.37122(8) 1.29677(15) 0.04967(12) 0.0470(4) Uani 1 1 d . . . . .
H48A H 0.403024 1.279415 0.030192 0.070 Uiso 1 1 calc R U . . .
H48B H 0.381347 1.328707 0.106687 0.070 Uiso 1 1 calc R U . . .
H48C H 0.349572 1.346903 0.009720 0.070 Uiso 1 1 calc R U . . .
C49 C 0.47101(7) 0.80069(14) -0.17102(12) 0.0421(4) Uani 1 1 d . . . . .
H49A H 0.509011 0.811719 -0.144920 0.051 Uiso 1 1 calc R U . . .
H49B H 0.462177 0.838752 -0.226321 0.051 Uiso 1 1 calc R U . . .
C50 C 0.46055(7) 0.68227(14) -0.18705(11) 0.0411(4) Uani 1 1 d . . . . .
H50A H 0.483301 0.655483 -0.223551 0.049 Uiso 1 1 calc R U . . .
H50B H 0.423346 0.672109 -0.218490 0.049 Uiso 1 1 calc R U . . .
C51 C 0.47115(7) 0.61736(14) -0.10403(11) 0.0430(4) Uani 1 1 d . . . . .
H51A H 0.508964 0.623535 -0.074659 0.052 Uiso 1 1 calc R U . . .
H51B H 0.450321 0.647509 -0.065809 0.052 Uiso 1 1 calc R U . . .
C52 C 0.45740(7) 0.50236(14) -0.11883(10) 0.0379(4) Uani 1 1 d . . . . .
C53 C 0.49739(7) 0.42885(15) -0.11737(11) 0.0409(4) Uani 1 1 d . . . . .
H53 H 0.532937 0.452613 -0.105799 0.049 Uiso 1 1 calc R U . . .
C54 C 0.48688(7) 0.32218(15) -0.13228(11) 0.0421(4) Uani 1 1 d . . . . .
H54 H 0.515271 0.274398 -0.130200 0.050 Uiso 1 1 calc R U . . .
C55 C 0.43559(7) 0.28399(14) -0.15021(10) 0.0386(4) Uani 1 1 d . . . . .
C56 C 0.42264(8) 0.17406(15) -0.16713(11) 0.0457(4) Uani 1 1 d . . . . .
H56 H 0.450326 0.124765 -0.165725 0.055 Uiso 1 1 calc R U . . .
C57 C 0.37293(9) 0.13943(16) -0.18472(11) 0.0504(5) Uani 1 1 d . . . . .
H57 H 0.366142 0.066157 -0.195187 0.060 Uiso 1 1 calc R U . . .
C58 C 0.32958(8) 0.20999(16) -0.18821(11) 0.0470(4) Uani 1 1 d . . . . .
C59 C 0.27733(9) 0.1754(2) -0.20700(12) 0.0588(6) Uani 1 1 d . . . . .
H59 H 0.269809 0.102432 -0.217714 0.071 Uiso 1 1 calc R U . . .
C60 C 0.23644(9) 0.2454(2) -0.21028(14) 0.0668(7) Uani 1 1 d . . . . .
H60 H 0.201121 0.220217 -0.223619 0.080 Uiso 1 1 calc R U . . .
C61 C 0.24623(8) 0.3526(2) -0.19432(14) 0.0638(6) Uani 1 1 d . . . . .
H61 H 0.217596 0.399912 -0.196775 0.077 Uiso 1 1 calc R U . . .
C62 C 0.29794(7) 0.39129(17) -0.17467(12) 0.0495(5) Uani 1 1 d . . . . .
C63 C 0.31042(8) 0.50155(17) -0.15599(13) 0.0508(5) Uani 1 1 d . . . . .
H63 H 0.282687 0.550532 -0.156818 0.061 Uiso 1 1 calc R U . . .
C64 C 0.36080(7) 0.53599(16) -0.13742(11) 0.0452(4) Uani 1 1 d . . . . .
H64 H 0.367523 0.608861 -0.124847 0.054 Uiso 1 1 calc R U . . .
C65 C 0.40475(7) 0.46675(14) -0.13589(10) 0.0375(4) Uani 1 1 d . . . . .
C66 C 0.39337(7) 0.35723(14) -0.15257(9) 0.0370(4) Uani 1 1 d . . . . .
C67 C 0.34023(7) 0.32000(15) -0.17177(10) 0.0411(4) 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1164
0 1 -2 0.1961
0 1 0 0.1213
0 -1 0 0.1113
-5 0 1 0.0366
5 0 -1 0.0366
0 -1 -2 0.2201
1 0 0 0.0497
-1 0 0 0.0497
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
C7 N1 C1 105.08(12) . . ?
C6 N2 C8 123.44(12) . . ?
C7 N2 C6 105.63(11) . . ?
C7 N2 C8 130.11(12) . . ?
C32 N3 C36 117.52(13) . . ?
C37 N4 C38 104.65(12) . . ?
C37 N5 C43 106.09(12) . . ?
C37 N5 C44 128.44(13) . . ?
C43 N5 C44 124.41(13) . . ?
N1 C1 C2 129.66(14) . . ?
N1 C1 C6 109.86(13) . . ?
C2 C1 C6 120.48(14) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.63(14) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.53(14) . . ?
C2 C3 C13 119.92(14) . . ?
C4 C3 C13 120.55(14) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.01(14) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.38(14) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 106.04(12) . . ?
N2 C6 C5 131.98(14) . . ?
C5 C6 C1 121.98(14) . . ?
N1 C7 N2 113.38(13) . . ?
N1 C7 C32 120.58(13) . . ?
N2 C7 C32 126.03(13) . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.00(12) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 114.88(13) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10 108.3 . . ?
C11 C10 C9 112.33(15) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 110.28(17) . . ?
C12 C10 C9 109.09(15) . . ?
C12 C10 H10 108.3 . . ?
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 . . ?
C3 C13 H13A 109.1 . . ?
C3 C13 H13B 109.1 . . ?
C3 C13 C14 112.34(13) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.71(13) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.99(14) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C17 C16 C15 119.59(16) . . ?
C17 C16 C29 118.65(16) . . ?
C29 C16 C15 121.72(16) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.24(16) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.70(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 122.71(16) . . ?
C18 C19 C30 118.73(16) . . ?
C30 C19 C20 118.54(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.60(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.74(16) . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 123.00(17) . . ?
C23 C22 C31 119.06(17) . . ?
C31 C22 C21 117.94(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.16(18) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.69(17) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.49(18) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 122.82(16) . . ?
C25 C26 C31 119.38(16) . . ?
C31 C26 C27 117.79(14) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.12(15) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.77(15) . . ?
C29 C28 H28 119.1 . . ?
C16 C29 C28 122.66(15) . . ?
C16 C29 C30 119.82(15) . . ?
C30 C29 C28 117.52(14) . . ?
C19 C30 C29 119.85(15) . . ?
C31 C30 C19 119.56(15) . . ?
C31 C30 C29 120.59(14) . . ?
C22 C31 C26 119.20(15) . . ?
C30 C31 C22 120.60(15) . . ?
C30 C31 C26 120.19(15) . . ?
N3 C32 C7 118.86(13) . . ?
N3 C32 C33 122.80(13) . . ?
C33 C32 C7 118.33(13) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.63(14) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.36(14) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.25(14) . . ?
C36 C35 H35 120.9 . . ?
N3 C36 C35 123.37(14) . . ?
N3 C36 C37 116.68(13) . . ?
C35 C36 C37 119.95(13) . . ?
N4 C37 N5 113.63(13) . . ?
N4 C37 C36 123.16(13) . . ?
N5 C37 C36 123.20(13) . . ?
N4 C38 C39 130.12(14) . . ?
N4 C38 C43 109.88(13) . . ?
C39 C38 C43 120.00(14) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.09(15) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 119.48(15) . . ?
C39 C40 C49 119.77(15) . . ?
C41 C40 C49 120.69(15) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 C40 122.70(15) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 117.03(15) . . ?
C43 C42 H42 121.5 . . ?
N5 C43 C38 105.73(13) . . ?
N5 C43 C42 132.57(14) . . ?
C42 C43 C38 121.70(14) . . ?
N5 C44 H44A 109.3 . . ?
N5 C44 H44B 109.3 . . ?
N5 C44 C45 111.70(12) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C44 C45 C46 116.10(13) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 H46 108.2 . . ?
C45 C46 C48 108.82(14) . . ?
C47 C46 C45 112.73(14) . . ?
C47 C46 H46 108.2 . . ?
C47 C46 C48 110.55(15) . . ?
C48 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 H49A 109.2 . . ?
C40 C49 H49B 109.2 . . ?
C40 C49 C50 112.00(14) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C49 C50 C51 112.76(15) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 113.06(14) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C53 C52 C51 119.52(16) . . ?
C53 C52 C65 118.81(16) . . ?
C65 C52 C51 121.66(16) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 121.97(17) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.06(16) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 123.09(17) . . ?
C54 C55 C66 118.60(16) . . ?
C66 C55 C56 118.31(16) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 121.93(18) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.57(19) . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 122.4(2) . . ?
C59 C58 C67 118.8(2) . . ?
C67 C58 C57 118.79(17) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(2) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.8(2) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(2) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 122.7(2) . . ?
C61 C62 C67 119.2(2) . . ?
C67 C62 C63 118.09(17) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.07(18) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C65 122.59(19) . . ?
C65 C64 H64 118.7 . . ?
C52 C65 C64 123.06(17) . . ?
C52 C65 C66 119.71(15) . . ?
C66 C65 C64 117.23(16) . . ?
C65 C66 C55 119.83(16) . . ?
C67 C66 C55 119.62(16) . . ?
C67 C66 C65 120.54(16) . . ?
C62 C67 C58 119.78(17) . . ?
C62 C67 C66 120.44(17) . . ?
C66 C67 C58 119.78(17) . . ?
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
N1 C1 1.3849(19) . ?
N1 C7 1.3184(19) . ?
N2 C6 1.3870(18) . ?
N2 C7 1.3800(18) . ?
N2 C8 1.4737(18) . ?
N3 C32 1.3389(19) . ?
N3 C36 1.3432(19) . ?
N4 C37 1.3192(19) . ?
N4 C38 1.3874(19) . ?
N5 C37 1.3740(19) . ?
N5 C43 1.3798(19) . ?
N5 C44 1.4700(19) . ?
C1 C2 1.398(2) . ?
C1 C6 1.401(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 C4 1.413(2) . ?
C3 C13 1.519(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C7 C32 1.476(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(3) . ?
C10 C12 1.531(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 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.509(2) . ?
C16 C17 1.393(3) . ?
C16 C29 1.409(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 C20 1.444(2) . ?
C19 C30 1.425(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.337(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.442(3) . ?
C22 C23 1.394(3) . ?
C22 C31 1.427(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(2) . ?
C26 C27 1.432(2) . ?
C26 C31 1.427(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.441(2) . ?
C29 C30 1.425(2) . ?
C30 C31 1.423(2) . ?
C32 C33 1.399(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(2) . ?
C36 C37 1.474(2) . ?
C38 C39 1.391(2) . ?
C38 C43 1.408(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(2) . ?
C40 C41 1.406(2) . ?
C40 C49 1.515(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.522(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.524(2) . ?
C46 C48 1.531(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.532(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.537(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(2) . ?
C52 C53 1.393(2) . ?
C52 C65 1.409(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 C56 1.440(3) . ?
C55 C66 1.432(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.334(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.431(3) . ?
C58 C59 1.394(3) . ?
C58 C67 1.430(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.398(3) . ?
C62 C63 1.446(3) . ?
C62 C67 1.417(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.349(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.438(2) . ?
C65 C66 1.427(2) . ?
C66 C67 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
N1 C1 C2 C3 178.93(15) . . . . ?
N1 C1 C6 N2 0.34(17) . . . . ?
N1 C1 C6 C5 -179.20(14) . . . . ?
N1 C7 C32 N3 174.83(13) . . . . ?
N1 C7 C32 C33 -5.9(2) . . . . ?
N2 C7 C32 N3 -6.2(2) . . . . ?
N2 C7 C32 C33 173.01(14) . . . . ?
N2 C8 C9 C10 -178.74(13) . . . . ?
N3 C32 C33 C34 1.6(2) . . . . ?
N3 C36 C37 N4 131.49(15) . . . . ?
N3 C36 C37 N5 -47.4(2) . . . . ?
N4 C38 C39 C40 178.74(15) . . . . ?
N4 C38 C43 N5 1.38(17) . . . . ?
N4 C38 C43 C42 -178.52(14) . . . . ?
N5 C44 C45 C46 61.21(18) . . . . ?
C1 N1 C7 N2 -0.64(17) . . . . ?
C1 N1 C7 C32 178.43(13) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C13 179.57(14) . . . . ?
C2 C1 C6 N2 179.36(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C13 C14 -68.46(19) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C3 C13 C14 C15 -61.11(18) . . . . ?
C4 C3 C13 C14 110.78(16) . . . . ?
C4 C5 C6 N2 -179.62(15) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C6 N2 C7 N1 0.86(17) . . . . ?
C6 N2 C7 C32 -178.16(14) . . . . ?
C6 N2 C8 C9 93.82(16) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C7 N1 C1 C2 -178.74(16) . . . . ?
C7 N1 C1 C6 0.17(17) . . . . ?
C7 N2 C6 C1 -0.68(16) . . . . ?
C7 N2 C6 C5 178.79(17) . . . . ?
C7 N2 C8 C9 -74.27(19) . . . . ?
C7 C32 C33 C34 -177.62(14) . . . . ?
C8 N2 C6 C1 -171.25(13) . . . . ?
C8 N2 C6 C5 8.2(3) . . . . ?
C8 N2 C7 N1 170.55(14) . . . . ?
C8 N2 C7 C32 -8.5(2) . . . . ?
C8 C9 C10 C11 -62.0(2) . . . . ?
C8 C9 C10 C12 175.41(16) . . . . ?
C13 C3 C4 C5 180.00(15) . . . . ?
C13 C14 C15 C16 178.80(14) . . . . ?
C14 C15 C16 C17 -96.31(19) . . . . ?
C14 C15 C16 C29 81.3(2) . . . . ?
C15 C16 C17 C18 177.21(16) . . . . ?
C15 C16 C29 C28 3.5(2) . . . . ?
C15 C16 C29 C30 -176.86(14) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C29 C30 C19 -0.2(2) . . . . ?
C16 C29 C30 C31 179.32(14) . . . . ?
C17 C16 C29 C28 -178.90(15) . . . . ?
C17 C16 C29 C30 0.8(2) . . . . ?
C17 C18 C19 C20 179.38(17) . . . . ?
C17 C18 C19 C30 0.9(3) . . . . ?
C18 C19 C20 C21 -178.66(17) . . . . ?
C18 C19 C30 C29 -0.6(2) . . . . ?
C18 C19 C30 C31 179.82(15) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C19 C30 C31 C22 -1.3(2) . . . . ?
C19 C30 C31 C26 179.59(14) . . . . ?
C20 C19 C30 C29 -179.13(14) . . . . ?
C20 C19 C30 C31 1.3(2) . . . . ?
C20 C21 C22 C23 -179.11(17) . . . . ?
C20 C21 C22 C31 0.8(2) . . . . ?
C21 C22 C23 C24 179.74(16) . . . . ?
C21 C22 C31 C26 179.37(14) . . . . ?
C21 C22 C31 C30 0.3(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C22 C31 C26 -0.7(2) . . . . ?
C23 C22 C31 C30 -179.77(14) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 178.60(16) . . . . ?
C24 C25 C26 C31 -1.2(2) . . . . ?
C25 C26 C27 C28 179.85(15) . . . . ?
C25 C26 C31 C22 1.3(2) . . . . ?
C25 C26 C31 C30 -179.56(14) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
C27 C26 C31 C22 -178.42(14) . . . . ?
C27 C26 C31 C30 0.7(2) . . . . ?
C27 C28 C29 C16 -179.02(15) . . . . ?
C27 C28 C29 C30 1.3(2) . . . . ?
C28 C29 C30 C19 179.46(14) . . . . ?
C28 C29 C30 C31 -1.0(2) . . . . ?
C29 C16 C17 C18 -0.5(3) . . . . ?
C29 C30 C31 C22 179.10(14) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C30 C19 C20 C21 -0.2(3) . . . . ?
C31 C22 C23 C24 -0.2(3) . . . . ?
C31 C26 C27 C28 -0.4(2) . . . . ?
C32 N3 C36 C35 1.0(2) . . . . ?
C32 N3 C36 C37 -178.66(13) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C33 C34 C35 C36 -2.3(2) . . . . ?
C34 C35 C36 N3 1.4(2) . . . . ?
C34 C35 C36 C37 -178.98(14) . . . . ?
C35 C36 C37 N4 -48.2(2) . . . . ?
C35 C36 C37 N5 132.90(16) . . . . ?
C36 N3 C32 C7 176.71(13) . . . . ?
C36 N3 C32 C33 -2.5(2) . . . . ?
C37 N4 C38 C39 179.50(16) . . . . ?
C37 N4 C38 C43 -1.12(17) . . . . ?
C37 N5 C43 C38 -1.07(16) . . . . ?
C37 N5 C43 C42 178.83(17) . . . . ?
C37 N5 C44 C45 -99.76(18) . . . . ?
C38 N4 C37 N5 0.44(17) . . . . ?
C38 N4 C37 C36 -178.59(13) . . . . ?
C38 C39 C40 C41 0.1(2) . . . . ?
C38 C39 C40 C49 177.40(15) . . . . ?
C39 C38 C43 N5 -179.17(14) . . . . ?
C39 C38 C43 C42 0.9(2) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C39 C40 C49 C50 -66.8(2) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C40 C49 C50 C51 -56.6(2) . . . . ?
C41 C40 C49 C50 110.54(18) . . . . ?
C41 C42 C43 N5 179.42(16) . . . . ?
C41 C42 C43 C38 -0.7(2) . . . . ?
C43 N5 C37 N4 0.41(17) . . . . ?
C43 N5 C37 C36 179.44(13) . . . . ?
C43 N5 C44 C45 66.78(19) . . . . ?
C43 C38 C39 C40 -0.6(2) . . . . ?
C44 N5 C37 N4 168.89(14) . . . . ?
C44 N5 C37 C36 -12.1(2) . . . . ?
C44 N5 C43 C38 -170.13(13) . . . . ?
C44 N5 C43 C42 9.8(3) . . . . ?
C44 C45 C46 C47 63.87(18) . . . . ?
C44 C45 C46 C48 -173.12(14) . . . . ?
C49 C40 C41 C42 -177.16(16) . . . . ?
C49 C50 C51 C52 175.99(15) . . . . ?
C50 C51 C52 C53 101.19(18) . . . . ?
C50 C51 C52 C65 -77.6(2) . . . . ?
C51 C52 C53 C54 -178.69(15) . . . . ?
C51 C52 C65 C64 -2.3(2) . . . . ?
C51 C52 C65 C66 177.77(14) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C52 C65 C66 C55 1.2(2) . . . . ?
C52 C65 C66 C67 -178.66(14) . . . . ?
C53 C52 C65 C64 178.95(15) . . . . ?
C53 C52 C65 C66 -1.0(2) . . . . ?
C53 C54 C55 C56 179.25(16) . . . . ?
C53 C54 C55 C66 -0.4(2) . . . . ?
C54 C55 C56 C57 -179.59(16) . . . . ?
C54 C55 C66 C65 -0.6(2) . . . . ?
C54 C55 C66 C67 179.33(14) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C55 C66 C67 C58 0.2(2) . . . . ?
C55 C66 C67 C62 -179.80(14) . . . . ?
C56 C55 C66 C65 179.83(14) . . . . ?
C56 C55 C66 C67 -0.3(2) . . . . ?
C56 C57 C58 C59 179.60(17) . . . . ?
C56 C57 C58 C67 -0.4(3) . . . . ?
C57 C58 C59 C60 -179.68(18) . . . . ?
C57 C58 C67 C62 -179.85(15) . . . . ?
C57 C58 C67 C66 0.2(2) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C59 C58 C67 C62 0.1(2) . . . . ?
C59 C58 C67 C66 -179.87(15) . . . . ?
C59 C60 C61 C62 0.1(3) . . . . ?
C60 C61 C62 C63 -178.83(19) . . . . ?
C60 C61 C62 C67 0.4(3) . . . . ?
C61 C62 C63 C64 -179.90(18) . . . . ?
C61 C62 C67 C58 -0.5(3) . . . . ?
C61 C62 C67 C66 179.50(16) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C63 C62 C67 C58 178.79(16) . . . . ?
C63 C62 C67 C66 -1.2(2) . . . . ?
C63 C64 C65 C52 178.24(16) . . . . ?
C63 C64 C65 C66 -1.8(2) . . . . ?
C64 C65 C66 C55 -178.72(14) . . . . ?
C64 C65 C66 C67 1.4(2) . . . . ?
C65 C52 C53 C54 0.1(2) . . . . ?
C65 C66 C67 C58 -179.92(14) . . . . ?
C65 C66 C67 C62 0.1(2) . . . . ?
C66 C55 C56 C57 0.0(2) . . . . ?
C67 C58 C59 C60 0.4(3) . . . . ?
C67 C62 C63 C64 0.9(3) . . . . ?
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
0.0005 -0.0000 0.9997 0.0210 0.0403 0.0874
0.0002 0.9997 -1.9996 -0.0114 0.0236 -0.2301
0.0012 0.9996 -0.0001 0.0306 0.1042 -0.0554
-0.0012 -0.9996 0.0001 -0.0306 -0.1042 0.0554
-4.9983 0.0011 0.9996 -0.2731 0.1048 0.0460
4.9983 -0.0011 -0.9996 0.2731 -0.1048 -0.0460
-0.0022 -0.9996 -1.9994 -0.0726 -0.1847 -0.1193
0.9998 -0.0002 0.0000 0.0588 -0.0129 0.0083
-0.9998 0.0002 -0.0000 -0.0588 0.0129 -0.0083
