#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:12 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305395 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720576.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_7720576
loop_
_publ_author_name
'de Vere-Tucker, Matthew'
'Squire, Imogen'
'Tritto, Michelangelo'
'Anandkar, Rohil'
'Syeda, Tayyibah'
'Uthayan, Divia'
'Aguila, Gabrielle'
'Silva de Moraes, Lygia'
'Bakewell, Clare'
_publ_section_title
;
 Amidines: a deeper look at the archetypal pro-ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4977
_journal_page_last               4987
_journal_paper_doi               10.1039/d6dt00276e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C35 H50 N2'
_chemical_formula_sum            'C35 H50 N2'
_chemical_formula_weight         498.77
_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
_audit_creation_date             2026-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-30 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.313(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0630(3)
_cell_length_b                   17.1840(5)
_cell_length_c                   18.5068(5)
_cell_measurement_reflns_used    8198
_cell_measurement_temperature    293.15(10)
_cell_measurement_theta_max      75.4880
_cell_measurement_theta_min      3.5560
_cell_volume                     3126.63(16)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.122a 64-bit (release 14-09-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 111.00   0.50    0.24    --   95.64-125.00 -60.00  104
  2  ω     23.00  48.00   0.50    0.24    --   95.64-125.00 -60.00   50
  3  ω     34.00  88.00   0.50    0.24    --  101.75 -88.00 -37.66  108
  4  ω     28.00 103.00   0.50    0.24    --   95.64 -95.00  30.00  150
  5  ω     33.00 107.00   0.50    0.24    --  101.75 -88.00  48.15  148
  6  ω     61.00  95.00   0.50    0.24    --  101.75 -86.00  80.43   68
  7  ω     55.00  81.00   0.50    0.24    --  101.75 -85.00  58.19   52
  8  ω     37.00  86.00   0.50    0.24    --  101.75 -84.00 157.19   98
  9  ω     38.00  76.00   0.50    0.24    --  101.75 -87.00 -60.91   76
 10  ω     59.00 109.00   0.50    0.24    --  101.75 -85.00 -99.63  100
 11  ω     37.00  67.00   0.50    0.24    --  101.75 -83.00-143.32   60
 12  ω     37.00  62.00   0.50    0.24    --  101.75 -85.00-167.22   50
 13  ω    -25.00  27.00   0.50    0.24    --   49.58 -19.00-120.00  104
 14  ω    -31.00  -4.00   0.50    0.24    --   24.00 129.00-109.36   54
 15  ω     54.00  99.00   0.50    0.24    --  101.75 -79.00 -31.47   90
 16  ω     33.00  66.00   0.50    0.24    --  101.75 -75.00-129.59   66
 17  ω     34.00 103.00   0.50    0.24    --  101.75 -76.00  89.39  138
 18  ω     40.00  66.00   0.50    0.24    --  101.75 -79.00 123.05   52
 19  ω     37.00 100.00   0.50    0.24    --  101.75 -75.00 167.83  126
 20  ω     22.00  74.00   0.50    0.24    --   95.64 -61.00  90.00  104
 21  ω     18.00  44.00   0.50    0.24    --   95.64 -45.00-150.00   52
 22  ω     26.00  51.00   0.50    0.24    --   56.00  78.00-141.35   50
 23  ω     42.00 127.00   0.50    0.24    --   49.58  32.00-174.00  170
 24  ω    107.00 165.00   0.50    0.24    --  101.75  12.00-124.28  116
 25  ω     89.00 172.00   0.50    0.24    --   95.64  32.00-174.00  166
 26  ω     47.00  73.00   0.50    0.24    --  101.75  12.00-124.28   52
 27  ω    120.00 157.00   0.50    0.24    --  101.75   8.00 109.48   74
 28  ω     37.00  76.00   0.50    0.24    --  101.75   8.00 109.48   78
 29  ω   -129.00 -41.00   0.50    0.24    --  -51.33 -32.00  26.00  176
 30  ω   -165.00 -77.00   0.50    0.24    --  -87.86 -32.00  26.00  176
 31  ω    -34.00  26.00   0.50    0.24    --  -51.33  32.00-174.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111154000
_diffrn_orient_matrix_UB_12      0.0576841000
_diffrn_orient_matrix_UB_13      0.0111066000
_diffrn_orient_matrix_UB_21      -0.1104132000
_diffrn_orient_matrix_UB_22      -0.0596359000
_diffrn_orient_matrix_UB_23      -0.0334306000
_diffrn_orient_matrix_UB_31      0.0052003000
_diffrn_orient_matrix_UB_32      -0.0339481000
_diffrn_orient_matrix_UB_33      0.0775818000
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.196
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       cube
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6467
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0609
_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)+(0.0735P)²+0.8131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5416
_reflns_number_total             6467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           dippAmAdH_14
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_database_code               7720576
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C35 H50 N2'
_chemical_oxdiff_usercomment     'Room Temperature'
_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.
;
_cell_oxdiff_angle_alpha         90.008(3)
_cell_oxdiff_angle_beta          102.370(3)
_cell_oxdiff_angle_gamma         89.994(3)
_cell_oxdiff_length_a            10.0631(4)
_cell_oxdiff_length_b            17.1846(7)
_cell_oxdiff_length_c            18.5100(5)
_cell_oxdiff_measurement_reflns_used 8198
_cell_oxdiff_volume              3126.61(19)
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.830
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name exp_5_DVT405_fullexp.par
_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. Restrained distances
 C2-C5 \\sim C2-C37
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C2-C4 \\sim C2-C36
 with sigma of 0.02
 C8-C7 \\sim C38-C42
 with sigma of 0.02
 C8-C5 \\sim C38-C37
 with sigma of 0.02
 C8-C9 \\sim C38-C39
 with sigma of 0.02
 C7-C6 \\sim C42-C6A
 with sigma of 0.02
 C11-C6 \\sim C41-C6A
 with sigma of 0.02
 C11-C10 \\sim C41-C40
 with sigma of 0.02
 C6-C3 \\sim C6A-C3A
 with sigma of 0.02
 C9-C10 \\sim C39-C40
 with sigma of 0.02
 C10-C4 \\sim C40-C36
 with sigma of 0.02
 C1-C5 \\sim C1-C37
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C4 \\sim C1-C36
 with sigma of 0.04
 C2-C8 \\sim C2-C38
 with sigma of 0.04
 C2-C6 \\sim C2-C6A
 with sigma of 0.04
 C2-C10 \\sim C2-C40
 with sigma of 0.04
 C8-C6 \\sim C38-C6A
 with sigma of 0.04
 C8-C10 \\sim C38-C40
 with sigma of 0.04
 C7-C11 \\sim C42-C41
 with sigma of 0.04
 C7-C5 \\sim C42-C37
 with sigma of 0.04
 C7-C3 \\sim C42-C3A
 with sigma of 0.04
 C7-C9 \\sim C42-C39
 with sigma of 0.04
 C11-C3 \\sim C41-C3A
 with sigma of 0.04
 C11-C9 \\sim C41-C39
 with sigma of 0.04
 C11-C4 \\sim C41-C36
 with sigma of 0.04
 C5-C3 \\sim C37-C3A
 with sigma of 0.04
 C5-C9 \\sim C37-C39
 with sigma of 0.04
 C5-C4 \\sim C37-C36
 with sigma of 0.04
 C6-C10 \\sim C6A-C40
 with sigma of 0.04
 C3-C4 \\sim C3A-C36
 with sigma of 0.04
 C9-C4 \\sim C39-C36
 with sigma of 0.04
3. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40)=
 Sof(C6A)=Sof(H6A)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=1-
 FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1)
 Sof(H2)=1-FVAR(2)
 Sof(H1)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C33(H33), C30(H30), C8(H8), C6(H6), C10(H10), C38(H38),
 C40(H40), C6A(H6A)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C5(H5A,H5B), C3(H3A,H3B), C9(H9A,H9B), C4(H4A,
 H4B), C3A(H3AA,H3AB), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C14(H14), C16(H16), C26(H26), C28(H28), C15(H15), C27(H27)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C35(H35A,H35B,
 H35C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.051
_oxdiff_exptl_absorpt_empirical_full_min 0.431
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
N1 N 0.54177(11) 0.31860(7) 0.51948(6) 0.0462(3) Uani 1 1 d . . . . .
H1 H 0.521287 0.356426 0.545524 0.055 Uiso 0.86(2) 1 calc R U P . .
N2 N 0.63717(13) 0.26001(8) 0.63099(6) 0.0553(3) Uani 1 1 d . . . . .
H2 H 0.686168 0.223510 0.654931 0.066 Uiso 0.14(2) 1 calc R U P . .
C1 C 0.61502(13) 0.26011(8) 0.55993(7) 0.0430(3) Uani 1 1 d D . . . .
C12 C 0.49327(14) 0.32767(8) 0.44110(7) 0.0452(3) Uani 1 1 d . . . . .
C2 C 0.67907(13) 0.19230(8) 0.52516(8) 0.0452(3) Uani 1 1 d D . . . .
C13 C 0.56911(16) 0.37220(9) 0.40084(8) 0.0550(4) Uani 1 1 d . . . . .
C24 C 0.58351(17) 0.31804(10) 0.67118(8) 0.0568(4) Uani 1 1 d . . . . .
C17 C 0.36915(15) 0.29388(9) 0.40680(9) 0.0560(4) Uani 1 1 d . . . . .
C25 C 0.65779(19) 0.38598(10) 0.69398(9) 0.0638(4) Uani 1 1 d . . . . .
C29 C 0.46124(18) 0.30235(12) 0.69401(8) 0.0681(5) Uani 1 1 d . . . . .
C18 C 0.69629(18) 0.41531(11) 0.43765(11) 0.0697(5) Uani 1 1 d . . . . .
H18 H 0.726615 0.394241 0.487659 0.084 Uiso 1 1 calc R U . . .
C21 C 0.28072(17) 0.25123(11) 0.44980(11) 0.0705(5) Uani 1 1 d . . . . .
H21 H 0.336077 0.238477 0.498637 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5217(2) 0.37750(11) 0.32472(10) 0.0764(5) Uani 1 1 d . . . . .
H14 H 0.571404 0.405769 0.296708 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7902(2) 0.40262(11) 0.67107(11) 0.0736(5) Uani 1 1 d . . . . .
H33 H 0.789777 0.371850 0.626434 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3276(2) 0.30160(11) 0.33029(10) 0.0768(5) Uani 1 1 d . . . . .
H16 H 0.246459 0.278753 0.306148 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6073(2) 0.43734(12) 0.74033(10) 0.0804(6) Uani 1 1 d . . . . .
H26 H 0.655639 0.482477 0.756352 0.096 Uiso 1 1 calc R U . . .
C28 C 0.4166(2) 0.35668(15) 0.73954(10) 0.0854(6) Uani 1 1 d . . . . .
H28 H 0.335488 0.347692 0.754638 0.102 Uiso 1 1 calc R U . . .
C30 C 0.3852(2) 0.22649(14) 0.67193(10) 0.0840(6) Uani 1 1 d . . . . .
H30 H 0.393926 0.214731 0.621331 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4036(3) 0.34197(13) 0.29021(10) 0.0873(6) Uani 1 1 d . . . . .
H15 H 0.374863 0.345377 0.239102 0.105 Uiso 1 1 calc R U . . .
C27 C 0.4889(3) 0.42285(15) 0.76258(11) 0.0904(7) Uani 1 1 d . . . . .
H27 H 0.457376 0.457883 0.793376 0.108 Uiso 1 1 calc R U . . .
C8 C 0.7146(4) 0.1120(3) 0.4187(2) 0.0636(10) Uani 0.674(3) 1 d D . P A 1
H8 H 0.689675 0.106635 0.364767 0.076 Uiso 0.674(3) 1 calc R U P A 1
C7 C 0.8667(4) 0.1236(3) 0.4421(3) 0.0681(10) Uani 0.674(3) 1 d D . P A 1
H7A H 0.893352 0.170190 0.419189 0.082 Uiso 0.674(3) 1 calc R U P A 1
H7B H 0.913880 0.079570 0.426366 0.082 Uiso 0.674(3) 1 calc R U P A 1
C11 C 0.8629(7) 0.0585(4) 0.5614(3) 0.0998(19) Uani 0.674(3) 1 d D . P A 1
H11A H 0.887863 0.063054 0.614850 0.120 Uiso 0.674(3) 1 calc R U P A 1
H11B H 0.909892 0.013767 0.546842 0.120 Uiso 0.674(3) 1 calc R U P A 1
C5 C 0.6410(2) 0.18308(14) 0.44214(12) 0.0559(6) Uani 0.674(3) 1 d D . P A 1
H5A H 0.666424 0.229524 0.418541 0.067 Uiso 0.674(3) 1 calc R U P A 1
H5B H 0.543390 0.176264 0.426481 0.067 Uiso 0.674(3) 1 calc R U P A 1
C20 C 0.6643(3) 0.50107(14) 0.44452(17) 0.1094(8) Uani 1 1 d . . . . .
H20A H 0.631976 0.522723 0.396140 0.164 Uiso 1 1 calc R U . . .
H20B H 0.745065 0.528030 0.468767 0.164 Uiso 1 1 calc R U . . .
H20C H 0.595472 0.506645 0.473002 0.164 Uiso 1 1 calc R U . . .
C32 C 0.4515(3) 0.15891(16) 0.72078(14) 0.1129(9) Uani 1 1 d . . . . .
H32A H 0.445706 0.168480 0.771120 0.169 Uiso 1 1 calc R U . . .
H32B H 0.545329 0.154632 0.717793 0.169 Uiso 1 1 calc R U . . .
H32C H 0.405052 0.111338 0.704005 0.169 Uiso 1 1 calc R U . . .
C23 C 0.2227(3) 0.17553(13) 0.41257(19) 0.1145(9) Uani 1 1 d . . . . .
H23A H 0.149747 0.187254 0.371378 0.172 Uiso 1 1 calc R U . . .
H23B H 0.188905 0.143966 0.447522 0.172 Uiso 1 1 calc R U . . .
H23C H 0.292855 0.147832 0.395443 0.172 Uiso 1 1 calc R U . . .
C35 C 0.8071(3) 0.48729(15) 0.65082(18) 0.1188(9) Uani 1 1 d . . . . .
H35A H 0.725814 0.504845 0.617705 0.178 Uiso 1 1 calc R U . . .
H35B H 0.882802 0.491949 0.627145 0.178 Uiso 1 1 calc R U . . .
H35C H 0.823249 0.518520 0.694844 0.178 Uiso 1 1 calc R U . . .
C22 C 0.1643(3) 0.30208(15) 0.46054(19) 0.1183(10) Uani 1 1 d . . . . .
H22A H 0.199602 0.348055 0.487370 0.178 Uiso 1 1 calc R U . . .
H22B H 0.108881 0.273980 0.487896 0.178 Uiso 1 1 calc R U . . .
H22C H 0.110466 0.316567 0.413173 0.178 Uiso 1 1 calc R U . . .
C6 C 0.9048(3) 0.1313(2) 0.5261(2) 0.0770(10) Uani 0.674(3) 1 d D . P A 1
H6 H 1.003452 0.138054 0.541713 0.092 Uiso 0.674(3) 1 calc R U P A 1
C3 C 0.8333(2) 0.20251(16) 0.55008(13) 0.0588(6) Uani 0.674(3) 1 d D . P A 1
H3A H 0.861798 0.249156 0.528043 0.071 Uiso 0.674(3) 1 calc R U P A 1
H3B H 0.857867 0.208013 0.603433 0.071 Uiso 0.674(3) 1 calc R U P A 1
C9 C 0.6715(5) 0.0390(3) 0.4541(4) 0.0939(16) Uani 0.674(3) 1 d D . P A 1
H9A H 0.573892 0.031912 0.438565 0.113 Uiso 0.674(3) 1 calc R U P A 1
H9B H 0.715922 -0.006183 0.438506 0.113 Uiso 0.674(3) 1 calc R U P A 1
C19 C 0.8126(3) 0.4063(2) 0.3973(2) 0.1332(11) Uani 1 1 d . . . . .
H19A H 0.827317 0.352110 0.389350 0.200 Uiso 1 1 calc R U . . .
H19B H 0.893887 0.428631 0.426676 0.200 Uiso 1 1 calc R U . . .
H19C H 0.789798 0.432639 0.350544 0.200 Uiso 1 1 calc R U . . .
C31 C 0.2333(3) 0.2306(2) 0.67093(19) 0.1422(13) Uani 1 1 d . . . . .
H31A H 0.189859 0.183745 0.649489 0.213 Uiso 1 1 calc R U . . .
H31B H 0.194215 0.274539 0.642073 0.213 Uiso 1 1 calc R U . . .
H31C H 0.220302 0.235937 0.720587 0.213 Uiso 1 1 calc R U . . .
C10 C 0.7104(5) 0.0470(2) 0.5372(3) 0.0954(13) Uani 0.674(3) 1 d D . P A 1
H10 H 0.683992 -0.000336 0.560206 0.115 Uiso 0.674(3) 1 calc R U P A 1
C34 C 0.9114(3) 0.3762(2) 0.72842(19) 0.1416(13) Uani 1 1 d . . . . .
H34A H 0.912257 0.402660 0.774212 0.212 Uiso 1 1 calc R U . . .
H34B H 0.993297 0.388025 0.711934 0.212 Uiso 1 1 calc R U . . .
H34C H 0.905762 0.321085 0.735692 0.212 Uiso 1 1 calc R U . . .
C4 C 0.6368(3) 0.11716(13) 0.56175(18) 0.0736(8) Uani 0.674(3) 1 d D . P A 1
H4A H 0.660643 0.122074 0.615172 0.088 Uiso 0.674(3) 1 calc R U P A 1
H4B H 0.539128 0.109854 0.547035 0.088 Uiso 0.674(3) 1 calc R U P A 1
C3A C 0.7709(6) 0.1405(3) 0.5817(3) 0.0666(15) Uani 0.326(3) 1 d D . P A 2
H3AA H 0.719063 0.120213 0.616119 0.080 Uiso 0.326(3) 1 calc R U P A 2
H3AB H 0.844832 0.171525 0.609621 0.080 Uiso 0.326(3) 1 calc R U P A 2
C36 C 0.5709(4) 0.1395(3) 0.4747(3) 0.0532(11) Uani 0.326(3) 1 d D . P A 2
H36A H 0.510145 0.118132 0.503836 0.064 Uiso 0.326(3) 1 calc R U P A 2
H36B H 0.517019 0.171013 0.435684 0.064 Uiso 0.326(3) 1 calc R U P A 2
C37 C 0.7746(4) 0.2217(3) 0.4710(2) 0.0507(11) Uani 0.326(3) 1 d D . P A 2
H37A H 0.721183 0.253532 0.432112 0.061 Uiso 0.326(3) 1 calc R U P A 2
H37B H 0.847058 0.253752 0.498769 0.061 Uiso 0.326(3) 1 calc R U P A 2
C38 C 0.8375(8) 0.1530(4) 0.4356(5) 0.0582(17) Uani 0.326(3) 1 d D . P A 2
H38 H 0.894998 0.173429 0.403383 0.070 Uiso 0.326(3) 1 calc R U P A 2
C39 C 0.7241(9) 0.1051(6) 0.3904(4) 0.0627(19) Uani 0.326(3) 1 d D . P A 2
H39A H 0.668882 0.137435 0.352615 0.075 Uiso 0.326(3) 1 calc R U P A 2
H39B H 0.762266 0.063308 0.365919 0.075 Uiso 0.326(3) 1 calc R U P A 2
C40 C 0.6371(7) 0.0714(4) 0.4392(4) 0.0626(17) Uani 0.326(3) 1 d D . P A 2
H40 H 0.565364 0.039330 0.409323 0.075 Uiso 0.326(3) 1 calc R U P A 2
C6A C 0.8303(11) 0.0722(6) 0.5454(6) 0.075(3) Uani 0.326(3) 1 d D . P A 2
H6A H 0.885129 0.039976 0.584335 0.090 Uiso 0.326(3) 1 calc R U P A 2
C41 C 0.7216(8) 0.0222(4) 0.4990(6) 0.077(2) Uani 0.326(3) 1 d D . P A 2
H41A H 0.763220 -0.020097 0.477067 0.092 Uiso 0.326(3) 1 calc R U P A 2
H41B H 0.664365 -0.000068 0.529755 0.092 Uiso 0.326(3) 1 calc R U P A 2
C42 C 0.9232(7) 0.1052(4) 0.4967(5) 0.0707(17) Uani 0.326(3) 1 d D . P A 2
H42A H 0.993519 0.137413 0.526182 0.085 Uiso 0.326(3) 1 calc R U P A 2
H42B H 0.966651 0.062960 0.475717 0.085 Uiso 0.326(3) 1 calc R U P A 2
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
-1 0 12 0.1786
1 11 -2 0.1614
1 -2 -12 0.1330
-1 -11 1 0.1164
-1 4 -10 0.1785
-6 0 6 0.1017
1 -4 10 0.1907
6 0 -6 0.0828
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
C1 N1 H1 114.4 . . ?
C1 N1 C12 131.16(11) . . ?
C12 N1 H1 114.4 . . ?
C1 N2 H2 118.9 . . ?
C1 N2 C24 122.21(12) . . ?
C24 N2 H2 118.9 . . ?
N1 C1 C2 123.49(11) . . ?
N2 C1 N1 121.01(12) . . ?
N2 C1 C2 115.47(12) . . ?
C13 C12 N1 119.31(12) . . ?
C17 C12 N1 119.38(13) . . ?
C17 C12 C13 121.28(13) . . ?
C1 C2 C4 105.56(13) . . ?
C1 C2 C36 112.91(18) . . ?
C1 C2 C37 112.47(18) . . ?
C5 C2 C1 117.85(12) . . ?
C5 C2 C3 109.82(15) . . ?
C5 C2 C4 108.75(18) . . ?
C3 C2 C1 105.99(13) . . ?
C3 C2 C4 108.49(18) . . ?
C3A C2 C1 113.7(2) . . ?
C3A C2 C36 108.3(3) . . ?
C3A C2 C37 104.8(3) . . ?
C36 C2 C37 103.9(2) . . ?
C12 C13 C18 122.22(14) . . ?
C14 C13 C12 117.80(16) . . ?
C14 C13 C18 119.96(16) . . ?
C25 C24 N2 120.36(15) . . ?
C25 C24 C29 120.83(15) . . ?
C29 C24 N2 118.49(16) . . ?
C12 C17 C21 122.20(14) . . ?
C16 C17 C12 117.77(16) . . ?
C16 C17 C21 120.02(15) . . ?
C24 C25 C33 121.27(15) . . ?
C26 C25 C24 118.00(18) . . ?
C26 C25 C33 120.70(18) . . ?
C24 C29 C30 120.26(16) . . ?
C28 C29 C24 117.87(19) . . ?
C28 C29 C30 121.81(18) . . ?
C13 C18 H18 107.9 . . ?
C13 C18 C20 109.82(16) . . ?
C13 C18 C19 113.27(19) . . ?
C20 C18 H18 107.9 . . ?
C20 C18 C19 109.7(2) . . ?
C19 C18 H18 107.9 . . ?
C17 C21 H21 108.2 . . ?
C17 C21 C23 112.85(18) . . ?
C17 C21 C22 110.55(17) . . ?
C23 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C23 108.63(18) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.32(18) . . ?
C15 C14 H14 119.3 . . ?
C25 C33 H33 106.8 . . ?
C25 C33 C35 113.69(19) . . ?
C35 C33 H33 106.8 . . ?
C34 C33 C25 112.06(18) . . ?
C34 C33 H33 106.8 . . ?
C34 C33 C35 110.2(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.30(18) . . ?
C15 C16 H16 119.3 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.2 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C30 H30 106.9 . . ?
C29 C30 C32 111.07(16) . . ?
C29 C30 C31 114.1(2) . . ?
C32 C30 H30 106.9 . . ?
C31 C30 H30 106.9 . . ?
C31 C30 C32 110.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.38(17) . . ?
C16 C15 H15 119.8 . . ?
C26 C27 C28 119.90(19) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C7 C8 H8 109.1 . . ?
C7 C8 C5 109.4(3) . . ?
C7 C8 C9 110.5(4) . . ?
C5 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
C9 C8 C5 109.6(3) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C8 C7 C6 108.8(3) . . ?
H7A C7 H7B 108.3 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H11A C11 H11B 108.2 . . ?
C6 C11 H11A 109.7 . . ?
C6 C11 H11B 109.7 . . ?
C6 C11 C10 109.7(3) . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C2 C5 C8 109.7(2) . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
C8 C5 H5A 109.7 . . ?
C8 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C6 H6 109.2 . . ?
C7 C6 C3 109.5(3) . . ?
C11 C6 C7 109.6(4) . . ?
C11 C6 H6 109.2 . . ?
C11 C6 C3 110.1(3) . . ?
C3 C6 H6 109.2 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C6 C3 C2 109.2(2) . . ?
C6 C3 H3A 109.8 . . ?
C6 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 109.1(3) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C10 H10 109.3 . . ?
C11 C10 C4 109.4(4) . . ?
C9 C10 C11 109.8(4) . . ?
C9 C10 H10 109.3 . . ?
C9 C10 C4 109.6(3) . . ?
C4 C10 H10 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C4 H4A 109.8 . . ?
C2 C4 H4B 109.8 . . ?
C10 C4 C2 109.2(2) . . ?
C10 C4 H4A 109.8 . . ?
C10 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C2 C3A H3AA 109.1 . . ?
C2 C3A H3AB 109.1 . . ?
C2 C3A C6A 112.4(4) . . ?
H3AA C3A H3AB 107.9 . . ?
C6A C3A H3AA 109.1 . . ?
C6A C3A H3AB 109.1 . . ?
C2 C36 H36A 109.1 . . ?
C2 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C40 C36 C2 112.4(4) . . ?
C40 C36 H36A 109.1 . . ?
C40 C36 H36B 109.1 . . ?
C2 C37 H37A 109.2 . . ?
C2 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C2 112.1(4) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38 109.4 . . ?
C39 C38 C37 108.8(6) . . ?
C39 C38 H38 109.4 . . ?
C39 C38 C42 111.2(7) . . ?
C42 C38 C37 108.5(6) . . ?
C42 C38 H38 109.4 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.2(6) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C36 C40 H40 109.3 . . ?
C39 C40 C36 108.7(6) . . ?
C39 C40 H40 109.3 . . ?
C39 C40 C41 110.4(7) . . ?
C41 C40 C36 109.7(6) . . ?
C41 C40 H40 109.3 . . ?
C3A C6A H6A 108.8 . . ?
C3A C6A C42 108.5(8) . . ?
C41 C6A C3A 112.5(7) . . ?
C41 C6A H6A 108.8 . . ?
C41 C6A C42 109.5(8) . . ?
C42 C6A H6A 108.8 . . ?
C40 C41 C6A 109.0(6) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C6A C41 H41A 109.9 . . ?
C6A C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C38 C42 C6A 108.5(6) . . ?
C38 C42 H42A 110.0 . . ?
C38 C42 H42B 110.0 . . ?
C6A C42 H42A 110.0 . . ?
C6A C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
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 H1 0.8600 . ?
N1 C1 1.3706(17) . ?
N1 C12 1.4369(16) . ?
N2 H2 0.8600 . ?
N2 C1 1.2861(17) . ?
N2 C24 1.4180(19) . ?
C1 C2 1.5376(18) . ?
C12 C13 1.402(2) . ?
C12 C17 1.401(2) . ?
C2 C5 1.511(3) . ?
C2 C3 1.532(2) . ?
C2 C4 1.559(3) . ?
C2 C3A 1.527(5) . ?
C2 C36 1.565(4) . ?
C2 C37 1.611(4) . ?
C13 C18 1.510(2) . ?
C13 C14 1.391(2) . ?
C24 C25 1.402(2) . ?
C24 C29 1.410(2) . ?
C17 C21 1.505(2) . ?
C17 C16 1.394(2) . ?
C25 C33 1.509(3) . ?
C25 C26 1.400(2) . ?
C29 C28 1.395(3) . ?
C29 C30 1.522(3) . ?
C18 H18 0.9800 . ?
C18 C20 1.520(3) . ?
C18 C19 1.524(3) . ?
C21 H21 0.9800 . ?
C21 C23 1.529(3) . ?
C21 C22 1.508(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(3) . ?
C33 H33 0.9800 . ?
C33 C35 1.521(3) . ?
C33 C34 1.506(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.363(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.368(3) . ?
C30 H30 0.9800 . ?
C30 C32 1.534(3) . ?
C30 C31 1.527(3) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C8 H8 0.9800 . ?
C8 C7 1.513(6) . ?
C8 C5 1.539(4) . ?
C8 C9 1.520(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.526(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C6 1.513(8) . ?
C11 C10 1.517(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C3 1.532(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C4 1.534(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C6A 1.534(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C40 1.558(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.548(8) . ?
C38 H38 0.9800 . ?
C38 C39 1.508(12) . ?
C38 C42 1.511(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.502(11) . ?
C40 H40 0.9800 . ?
C40 C41 1.505(9) . ?
C6A H6A 0.9800 . ?
C6A C41 1.508(14) . ?
C6A C42 1.538(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
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 C5 -9.8(2) . . . . ?
N1 C1 C2 C3 113.58(16) . . . . ?
N1 C1 C2 C4 -131.44(18) . . . . ?
N1 C1 C2 C3A 172.4(3) . . . . ?
N1 C1 C2 C36 -63.7(2) . . . . ?
N1 C1 C2 C37 53.6(2) . . . . ?
N1 C12 C13 C18 -3.8(2) . . . . ?
N1 C12 C13 C14 177.77(13) . . . . ?
N1 C12 C17 C21 2.9(2) . . . . ?
N1 C12 C17 C16 -177.83(13) . . . . ?
N2 C1 C2 C5 171.82(15) . . . . ?
N2 C1 C2 C3 -64.79(17) . . . . ?
N2 C1 C2 C4 50.18(19) . . . . ?
N2 C1 C2 C3A -5.9(3) . . . . ?
N2 C1 C2 C36 117.9(2) . . . . ?
N2 C1 C2 C37 -124.8(2) . . . . ?
N2 C24 C25 C33 5.3(2) . . . . ?
N2 C24 C25 C26 -173.09(14) . . . . ?
N2 C24 C29 C28 173.90(15) . . . . ?
N2 C24 C29 C30 -3.4(2) . . . . ?
C1 N1 C12 C13 -96.82(17) . . . . ?
C1 N1 C12 C17 85.13(18) . . . . ?
C1 N2 C24 C25 -90.17(18) . . . . ?
C1 N2 C24 C29 96.21(17) . . . . ?
C1 C2 C5 C8 -179.6(2) . . . . ?
C1 C2 C3 C6 172.7(2) . . . . ?
C1 C2 C4 C10 -173.3(3) . . . . ?
C1 C2 C3A C6A 178.6(6) . . . . ?
C1 C2 C36 C40 179.5(4) . . . . ?
C1 C2 C37 C38 -179.4(4) . . . . ?
C12 N1 C1 N2 -173.26(13) . . . . ?
C12 N1 C1 C2 8.5(2) . . . . ?
C12 C13 C18 C20 -101.2(2) . . . . ?
C12 C13 C18 C19 135.7(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C12 C17 C21 C23 -136.79(18) . . . . ?
C12 C17 C21 C22 101.3(2) . . . . ?
C12 C17 C16 C15 -1.3(3) . . . . ?
C2 C3A C6A C41 -57.2(9) . . . . ?
C2 C3A C6A C42 64.1(8) . . . . ?
C2 C36 C40 C39 -62.3(7) . . . . ?
C2 C36 C40 C41 58.5(7) . . . . ?
C2 C37 C38 C39 60.8(7) . . . . ?
C2 C37 C38 C42 -60.3(6) . . . . ?
C13 C12 C17 C21 -175.07(14) . . . . ?
C13 C12 C17 C16 4.2(2) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C24 N2 C1 N1 2.4(2) . . . . ?
C24 N2 C1 C2 -179.16(13) . . . . ?
C24 C25 C33 C35 139.4(2) . . . . ?
C24 C25 C33 C34 -94.8(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C29 C28 C27 -0.9(3) . . . . ?
C24 C29 C30 C32 78.7(2) . . . . ?
C24 C29 C30 C31 -155.5(2) . . . . ?
C17 C12 C13 C18 174.19(14) . . . . ?
C17 C12 C13 C14 -4.2(2) . . . . ?
C17 C16 C15 C14 -1.4(3) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
C25 C24 C29 C30 -177.00(15) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C29 C24 C25 C33 178.80(15) . . . . ?
C29 C24 C25 C26 0.4(2) . . . . ?
C29 C28 C27 C26 0.7(3) . . . . ?
C18 C13 C14 C15 -177.04(18) . . . . ?
C21 C17 C16 C15 177.95(18) . . . . ?
C14 C13 C18 C20 77.2(2) . . . . ?
C14 C13 C18 C19 -45.9(3) . . . . ?
C33 C25 C26 C27 -179.00(18) . . . . ?
C16 C17 C21 C23 44.0(2) . . . . ?
C16 C17 C21 C22 -77.9(2) . . . . ?
C26 C25 C33 C35 -42.2(3) . . . . ?
C26 C25 C33 C34 83.6(3) . . . . ?
C28 C29 C30 C32 -98.5(2) . . . . ?
C28 C29 C30 C31 27.3(3) . . . . ?
C30 C29 C28 C27 176.41(19) . . . . ?
C8 C7 C6 C11 59.5(5) . . . . ?
C8 C7 C6 C3 -61.4(4) . . . . ?
C8 C9 C10 C11 -59.2(5) . . . . ?
C8 C9 C10 C4 61.0(4) . . . . ?
C7 C8 C5 C2 -60.4(4) . . . . ?
C7 C8 C9 C10 59.8(5) . . . . ?
C7 C6 C3 C2 60.1(3) . . . . ?
C11 C6 C3 C2 -60.5(4) . . . . ?
C11 C10 C4 C2 60.3(4) . . . . ?
C5 C2 C3 C6 -59.0(3) . . . . ?
C5 C2 C4 C10 59.4(3) . . . . ?
C5 C8 C7 C6 61.0(4) . . . . ?
C5 C8 C9 C10 -60.9(4) . . . . ?
C6 C11 C10 C9 59.9(6) . . . . ?
C6 C11 C10 C4 -60.4(5) . . . . ?
C3 C2 C5 C8 59.0(3) . . . . ?
C3 C2 C4 C10 -60.0(3) . . . . ?
C9 C8 C7 C6 -59.7(4) . . . . ?
C9 C8 C5 C2 60.9(4) . . . . ?
C9 C10 C4 C2 -60.2(4) . . . . ?
C10 C11 C6 C7 -60.0(5) . . . . ?
C10 C11 C6 C3 60.5(5) . . . . ?
C4 C2 C5 C8 -59.6(3) . . . . ?
C4 C2 C3 C6 59.7(3) . . . . ?
C3A C2 C36 C40 -53.7(5) . . . . ?
C3A C2 C37 C38 56.6(5) . . . . ?
C3A C6A C41 C40 59.4(10) . . . . ?
C3A C6A C42 C38 -63.4(8) . . . . ?
C36 C2 C3A C6A 52.2(7) . . . . ?
C36 C2 C37 C38 -57.0(5) . . . . ?
C36 C40 C41 C6A -59.3(9) . . . . ?
C37 C2 C3A C6A -58.3(7) . . . . ?
C37 C2 C36 C40 57.3(5) . . . . ?
C37 C38 C39 C40 -62.1(8) . . . . ?
C37 C38 C42 C6A 61.9(8) . . . . ?
C38 C39 C40 C36 62.2(8) . . . . ?
C38 C39 C40 C41 -58.2(9) . . . . ?
C39 C38 C42 C6A -57.7(9) . . . . ?
C39 C40 C41 C6A 60.6(9) . . . . ?
C41 C6A C42 C38 59.7(8) . . . . ?
C42 C38 C39 C40 57.4(9) . . . . ?
C42 C6A C41 C40 -61.3(9) . . . . ?
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
-0.7556 -0.2190 11.9531 0.2041 -0.3031 0.9308
1.0656 10.9274 -1.8007 0.4919 -0.7091 -0.5051
0.5959 -1.5107 -11.8135 -0.2846 0.4192 -0.8621
-1.0308 -10.9933 1.1424 -0.5069 0.7312 0.4565
-0.9074 4.4931 -10.2605 0.2460 0.1753 -0.9533
-6.2148 -0.3608 6.0415 0.7368 0.5057 0.4486
0.7817 -4.4853 10.3459 -0.2307 -0.1647 0.9590
6.2180 0.3532 -6.0255 -0.7375 -0.5062 -0.4471
