#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:38:59 +0200 (Sun 05 de May de 2024) $
#$Revision: 291567 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571200.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_1571200
loop_
_publ_author_name
'Mdluli, Velabo'
'Lehnherr, Dan'
'Lam, Yu-Hong'
'Chaudhry, Mohammad T.'
'Newman, Justin A.'
'DaSilva, Jimmy O.'
'Regalado, Erik L.'
_publ_section_title
;
 Electrosynthesis of iminophosphoranes and applications in nickel
 catalysis.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5980
_journal_page_last               5992
_journal_paper_doi               10.1039/d3sc05357a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '1(C20 H17 N4 P)'
_chemical_formula_sum            'C20 H17 N4 P'
_chemical_formula_weight         344.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8140(3)
_cell_length_b                   14.2764(2)
_cell_length_c                   14.7633(2)
_cell_measurement_reflns_used    20486
_cell_measurement_temperature    297.42(10)
_cell_measurement_theta_max      76.8330
_cell_measurement_theta_min      2.5940
_cell_volume                     3574.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  22.00   0.50    0.16    --  -50.08  74.00  63.00  182
  2  ω    -93.00 -18.00   0.50    0.64    --  -90.00  74.00  63.00  150
  3  ω    -65.00 -18.00   0.50    0.64    --  -90.00  57.00  60.00   94
  4  ω    -65.00 -39.00   0.50    0.64    --  -90.00  57.00   0.00   52
  5  ω    -46.00 -18.00   0.50    0.64    --  -90.00  38.00   0.00   56
  6  ω    -46.00 -18.00   0.50    0.64    --  -90.00  38.00 -90.00   56
  7  ω    -46.00 -21.00   0.50    0.64    --  -90.00  38.00-150.00   50
  8  ω    -43.00 -18.00   0.50    0.64    --  -90.00  38.00-180.00   50
  9  ω    -33.00  23.00   0.50    0.16    --  -50.08  19.00-150.00  112
 10  ω   -122.00 -31.00   0.50    0.16    --  -50.08 -74.00 -65.00  182
 11  ω   -161.00-111.00   0.50    0.64    --  -90.00 -57.00-120.00  100
 12  ω   -159.00-133.00   0.50    0.64    --  -90.00 -74.00 -65.00   52
 13  ω   -161.00-116.00   0.50    0.64    --  -90.00 -57.00 -30.00   90
 14  ω   -161.00-128.00   0.50    0.64    --  -90.00 -57.00  30.00   66
 15  ω   -145.00-112.00   0.50    0.64    --  -90.00 -99.00   0.00   66
 16  ω   -159.00-114.00   0.50    0.64    --  -90.00 -99.00-150.00   90
 17  ω    -21.00  70.00   0.50    0.16    --   50.08 -74.00 -65.00  182
 18  ω     35.00  91.00   0.50    0.64    --  107.23 -74.00 -65.00  112
 19  ω     37.00  63.00   0.50    0.64    --  107.23 -57.00 -30.00   52
 20  ω     37.00  63.00   0.50    0.64    --  107.23 -57.00   0.00   52
 21  ω     36.00  64.00   0.50    0.64    --  107.23 -57.00-180.00   56
 22  ω    -22.00  31.00   0.50    0.16    --   50.08 -19.00 -60.00  106
 23  ω     35.00  60.00   0.50    0.64    --  107.23 -57.00  90.00   50
 24  ω     35.00  60.00   0.50    0.64    --  107.23 -57.00 120.00   50
 25  ω    118.00 178.00   0.50    0.64    --  107.23  57.00 150.00  120
 26  ω     88.00 178.00   0.50    0.64    --  107.23  74.00  63.00  180
 27  ω     31.00 122.00   0.50    0.16    --   50.08  74.00  63.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0095668000
_diffrn_orient_matrix_UB_12      0.0879799000
_diffrn_orient_matrix_UB_13      -0.0558728000
_diffrn_orient_matrix_UB_21      0.0896160000
_diffrn_orient_matrix_UB_22      -0.0014590000
_diffrn_orient_matrix_UB_23      0.0502209000
_diffrn_orient_matrix_UB_31      0.0115616000
_diffrn_orient_matrix_UB_32      -0.0624399000
_diffrn_orient_matrix_UB_33      -0.0797909000
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.435
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, acetone, hexane'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0367
_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)+(0.0581P)²+0.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6049
_reflns_number_total             7085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05357a2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 1571196--1571204.cif.'
_cod_database_code               1571200
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H18N4P
_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   0.866
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Restrained distances
 C7A-C8A \\sim C7A-C1
 with sigma of 0.02
 C7A-C12A \\sim C7A-C4
 with sigma of 0.02
 C8A-C9A \\sim C1-C2
 with sigma of 0.02
 C7A-C11A \\sim C7A-C3
 with sigma of 0.04
 C10A-C12A \\sim C10A-C4
 with sigma of 0.04
 C9A-C10A \\sim C2-C10A
 with sigma of 0.02
 C7A-C9A \\sim C7A-C2
 with sigma of 0.04
 C8A-C10A \\sim C1-C10A
 with sigma of 0.04
 C10A-C11A \\sim C10A-C3
 with sigma of 0.02
 C11A-C12A \\sim C3-C4
 with sigma of 0.02
 P1B-C18B \\sim P1B-C18C
 with sigma of 0.04
 C14B-C16B \\sim C14C-C16C
 with sigma of 0.04
 N1B-N3B \\sim N1B-N3C
 with sigma of 0.04
 C16B-C18B \\sim C16C-C18C
 with sigma of 0.04
 N3B-N4B \\sim N3C-N4C
 with sigma of 0.04
 P1B-C13B \\sim P1B-C13C
 with sigma of 0.02
 C13B-C17B \\sim C13C-C17C
 with sigma of 0.04
 N1B-C19B \\sim N1B-C19C
 with sigma of 0.02
 N2B-C19B \\sim N2C-C19C
 with sigma of 0.02
 N3B-C19B \\sim N3C-C19C
 with sigma of 0.02
 P1B-C14B \\sim P1B-C14C
 with sigma of 0.04
 N3B-C20B \\sim N3C-C20C
 with sigma of 0.02
 N1B-N2B \\sim N1B-N2C
 with sigma of 0.04
 N4B-C20B \\sim N4C-C20C
 with sigma of 0.02
 N2B-N3B \\sim N2C-N3C
 with sigma of 0.04
 C13B-C14B \\sim C13C-C14C
 with sigma of 0.02
 C13B-C18B \\sim C13C-C18C
 with sigma of 0.02
 C13B-C15B \\sim C13C-C15C
 with sigma of 0.04
 C14B-C15B \\sim C14C-C15C
 with sigma of 0.02
 C15B-C16B \\sim C15C-C16C
 with sigma of 0.02
 C14B-C18B \\sim C14C-C18C
 with sigma of 0.04
 C16B-C17B \\sim C16C-C17C
 with sigma of 0.02
 C15B-C17B \\sim C15C-C17C
 with sigma of 0.04
 C17B-C18B \\sim C17C-C18C
 with sigma of 0.02
 C19B-C20B \\sim C19C-C20C
 with sigma of 0.04
2. Others
 Sof(H10C)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=1-
 FVAR(1)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=FVAR(1)
 Sof(N4C)=Sof(C20C)=Sof(N3C)=Sof(C19C)=Sof(N2C)=Sof(H2CA)=Sof(H2CB)=Sof(C13C)=
 Sof(C14C)=Sof(H14C)=Sof(C15C)=Sof(H15C)=Sof(C16C)=Sof(H16C)=Sof(C17C)=
 Sof(H17C)=Sof(C18C)=Sof(H18C)=1-FVAR(2)
 Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(N3B)=Sof(N4B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(C20B)=FVAR(2)
3.a Rotating group:
 N2B(H2BA,H2BB), N2C(H2CA,H2CB)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C10A(H10C), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A), C18A(H18A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B),
 C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B), C1(H1), C2(H2), C3(H3), C4(H4),
  C14C(H14C), C15C(H15C), C16C(H16C), C17C(H17C), C18C(H18C)
3.c X=CH2 refined with riding coordinates:
 N2A(H2AA,H2AB)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.184
_oxdiff_exptl_absorpt_empirical_full_min 0.832
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
P1A P 0.90837(2) 0.73210(3) 0.94799(2) 0.04622(11) Uani 1 1 d . . . . .
N1A N 0.83681(7) 0.72103(9) 0.85099(8) 0.0531(3) Uani 1 1 d . . . . .
N2A N 0.76224(9) 0.63344(11) 0.72671(10) 0.0698(4) Uani 1 1 d . . . . .
H2AA H 0.750925 0.581504 0.696030 0.084 Uiso 1 1 calc R U . . .
H2AB H 0.734520 0.682680 0.705854 0.084 Uiso 1 1 calc R U . . .
N3A N 0.86767(8) 0.56301(9) 0.84201(9) 0.0589(3) Uani 1 1 d . . . . .
N4A N 0.83178(11) 0.40585(12) 0.77182(13) 0.0813(4) Uani 1 1 d . . . . .
C1A C 1.00443(8) 0.72301(10) 0.93213(10) 0.0489(3) Uani 1 1 d . . . . .
C2A C 1.01046(10) 0.73841(11) 0.84156(11) 0.0585(4) Uani 1 1 d . . . . .
H2A H 0.965248 0.748484 0.790538 0.070 Uiso 1 1 calc R U . . .
C3A C 1.08396(12) 0.73874(13) 0.82736(14) 0.0699(5) Uani 1 1 d . . . . .
H3A H 1.087790 0.749120 0.766744 0.084 Uiso 1 1 calc R U . . .
C4A C 1.15087(12) 0.72389(14) 0.90196(16) 0.0759(5) Uani 1 1 d . . . . .
H4A H 1.199893 0.724472 0.891841 0.091 Uiso 1 1 calc R U . . .
C5A C 1.14586(11) 0.70814(14) 0.99164(15) 0.0729(5) Uani 1 1 d . . . . .
H5A H 1.191446 0.697416 1.041939 0.087 Uiso 1 1 calc R U . . .
C6A C 1.07294(10) 0.70815(12) 1.00755(12) 0.0609(4) Uani 1 1 d . . . . .
H6A H 1.069844 0.698231 1.068560 0.073 Uiso 1 1 calc R U . . .
C7A C 0.90048(9) 0.84916(10) 0.98924(10) 0.0517(3) Uani 1 1 d D . . . .
C8A C 0.9677(4) 0.8938(6) 1.0502(9) 0.082(2) Uani 0.477(16) 1 d D . P A 1
H8A H 1.016740 0.864864 1.065270 0.098 Uiso 0.477(16) 1 calc R U P A 1
C9A C 0.9602(5) 0.9805(6) 1.0873(9) 0.094(3) Uani 0.477(16) 1 d D . P A 1
H9A H 1.003968 1.010168 1.128364 0.112 Uiso 0.477(16) 1 calc R U P A 1
C10A C 0.88599(16) 1.02376(14) 1.06256(16) 0.0900(6) Uani 1 1 d D . . . .
H10A H 0.878547 1.078386 1.093055 0.108 Uiso 0.477(16) 1 calc R U P A 1
H10C H 0.885088 1.085024 1.083628 0.108 Uiso 0.523(16) 1 calc R U P A 2
C11A C 0.8268(6) 0.9860(8) 0.9955(10) 0.098(4) Uani 0.477(16) 1 d D . P A 1
H11A H 0.779326 1.018353 0.974038 0.117 Uiso 0.477(16) 1 calc R U P A 1
C12A C 0.8335(7) 0.9002(9) 0.9565(9) 0.081(4) Uani 0.477(16) 1 d D . P A 1
H12A H 0.791590 0.876947 0.907100 0.097 Uiso 0.477(16) 1 calc R U P A 1
C13A C 0.90340(8) 0.65715(10) 1.04421(10) 0.0481(3) Uani 1 1 d . . . . .
C14A C 0.85012(9) 0.67956(12) 1.09260(11) 0.0596(4) Uani 1 1 d . . . . .
H14A H 0.821181 0.734766 1.078321 0.072 Uiso 1 1 calc R U . . .
C15A C 0.83988(11) 0.62028(14) 1.16182(13) 0.0697(5) Uani 1 1 d . . . . .
H15A H 0.803518 0.635130 1.193293 0.084 Uiso 1 1 calc R U . . .
C16A C 0.88342(10) 0.53938(13) 1.18418(12) 0.0662(4) Uani 1 1 d . . . . .
H16A H 0.876782 0.499772 1.231152 0.079 Uiso 1 1 calc R U . . .
C17A C 0.93682(11) 0.51685(12) 1.13724(13) 0.0681(4) Uani 1 1 d . . . . .
H17A H 0.966115 0.461963 1.152403 0.082 Uiso 1 1 calc R U . . .
C18A C 0.94695(11) 0.57541(11) 1.06789(12) 0.0619(4) Uani 1 1 d . . . . .
H18A H 0.983337 0.559989 1.036625 0.074 Uiso 1 1 calc R U . . .
C19A C 0.82297(9) 0.63764(11) 0.80690(10) 0.0518(3) Uani 1 1 d . . . . .
C20A C 0.84673(10) 0.48063(12) 0.80136(11) 0.0602(4) Uani 1 1 d . . . . .
P1B P 0.44120(2) 0.68803(3) 0.28025(3) 0.05575(12) Uani 1 1 d D . . . .
N1B N 0.53279(12) 0.70277(14) 0.29491(15) 0.0800(5) Uani 1 1 d D . . . .
N2B N 0.6629(3) 0.7510(6) 0.3941(8) 0.0940(18) Uani 0.621(16) 1 d D . P B 1
H2BA H 0.670776 0.766528 0.340288 0.113 Uiso 0.621(16) 1 d R U P B 1
H2BB H 0.683351 0.794688 0.436188 0.113 Uiso 0.621(16) 1 d R U P B 1
N3B N 0.5610(5) 0.7588(8) 0.4585(7) 0.0679(19) Uani 0.621(16) 1 d D . P B 1
N4B N 0.6514(3) 0.7943(5) 0.6213(6) 0.0759(14) Uani 0.621(16) 1 d D . P B 1
C1B C 0.41439(9) 0.61854(11) 0.36728(10) 0.0517(3) Uani 1 1 d . . . . .
C2B C 0.42424(11) 0.52204(12) 0.36660(12) 0.0648(4) Uani 1 1 d . . . . .
H2B H 0.443462 0.494622 0.321003 0.078 Uiso 1 1 calc R U . . .
C3B C 0.40563(12) 0.46669(14) 0.43334(14) 0.0781(5) Uani 1 1 d . . . . .
H3B H 0.411961 0.402075 0.432346 0.094 Uiso 1 1 calc R U . . .
C4B C 0.37785(13) 0.50686(16) 0.50098(14) 0.0818(6) Uani 1 1 d . . . . .
H4B H 0.364965 0.469372 0.545560 0.098 Uiso 1 1 calc R U . . .
C5B C 0.36895(13) 0.60209(16) 0.50327(13) 0.0795(5) Uani 1 1 d . . . . .
H5B H 0.350342 0.628896 0.549674 0.095 Uiso 1 1 calc R U . . .
C6B C 0.38745(11) 0.65861(13) 0.43708(11) 0.0627(4) Uani 1 1 d . . . . .
H6B H 0.381843 0.723257 0.439371 0.075 Uiso 1 1 calc R U . . .
C7B C 0.38826(9) 0.79722(11) 0.26744(10) 0.0541(3) Uani 1 1 d . . . . .
C8B C 0.30751(11) 0.79798(13) 0.25053(13) 0.0672(4) Uani 1 1 d . . . . .
H8B H 0.280105 0.742020 0.247432 0.081 Uiso 1 1 calc R U . . .
C9B C 0.26796(13) 0.88216(15) 0.23831(16) 0.0826(6) Uani 1 1 d . . . . .
H9B H 0.213599 0.883002 0.226466 0.099 Uiso 1 1 calc R U . . .
C10B C 0.30845(14) 0.96500(14) 0.24352(14) 0.0801(6) Uani 1 1 d . . . . .
H10B H 0.281268 1.021521 0.235885 0.096 Uiso 1 1 calc R U . . .
C11B C 0.38788(13) 0.96514(13) 0.25973(12) 0.0722(5) Uani 1 1 d . . . . .
H11B H 0.414748 1.021448 0.262567 0.087 Uiso 1 1 calc R U . . .
C12B C 0.42849(11) 0.88112(12) 0.27198(11) 0.0634(4) Uani 1 1 d . . . . .
H12B H 0.482792 0.880907 0.283267 0.076 Uiso 1 1 calc R U . . .
C13B C 0.4117(8) 0.6290(13) 0.1696(8) 0.064(2) Uani 0.621(16) 1 d D . P B 1
C14B C 0.3417(7) 0.5815(8) 0.1444(6) 0.083(3) Uani 0.621(16) 1 d D . P B 1
H14B H 0.310702 0.582447 0.184956 0.099 Uiso 0.621(16) 1 calc R U P B 1
C15B C 0.3161(7) 0.5322(8) 0.0604(7) 0.093(3) Uani 0.621(16) 1 d D . P B 1
H15B H 0.269305 0.498204 0.043964 0.112 Uiso 0.621(16) 1 calc R U P B 1
C16B C 0.3629(8) 0.5359(8) 0.0021(6) 0.090(4) Uani 0.621(16) 1 d D . P B 1
H16B H 0.347744 0.502247 -0.054548 0.108 Uiso 0.621(16) 1 calc R U P B 1
C17B C 0.4305(8) 0.5866(8) 0.0239(7) 0.092(3) Uani 0.621(16) 1 d D . P B 1
H17B H 0.459566 0.588830 -0.018795 0.110 Uiso 0.621(16) 1 calc R U P B 1
C18B C 0.4565(6) 0.6349(7) 0.1089(6) 0.0733(17) Uani 0.621(16) 1 d D . P B 1
H18B H 0.502699 0.670005 0.124463 0.088 Uiso 0.621(16) 1 calc R U P B 1
C19B C 0.5819(4) 0.7371(10) 0.3804(7) 0.079(3) Uani 0.621(16) 1 d D . P B 1
C20B C 0.6104(4) 0.7802(7) 0.5435(6) 0.0623(16) Uani 0.621(16) 1 d D . P B 1
C1 C 0.9454(5) 0.8749(4) 1.0808(4) 0.0697(17) Uani 0.523(16) 1 d D . P A 2
H1 H 0.982027 0.833128 1.118092 0.084 Uiso 0.523(16) 1 calc R U P A 2
C2 C 0.9362(6) 0.9611(5) 1.1162(4) 0.0831(19) Uani 0.523(16) 1 d D . P A 2
H2 H 0.965122 0.976434 1.178348 0.100 Uiso 0.523(16) 1 calc R U P A 2
C3 C 0.8361(7) 0.9964(8) 0.9764(7) 0.094(4) Uani 0.523(16) 1 d D . P A 2
H3 H 0.797447 1.037372 0.941359 0.112 Uiso 0.523(16) 1 calc R U P A 2
C4 C 0.8426(7) 0.9081(7) 0.9409(7) 0.071(3) Uani 0.523(16) 1 d D . P A 2
H4 H 0.807095 0.889234 0.883363 0.085 Uiso 0.523(16) 1 calc R U P A 2
N4C N 0.6630(6) 0.7882(9) 0.5881(8) 0.076(2) Uani 0.379(16) 1 d D . P B 2
C20C C 0.6198(6) 0.7711(12) 0.5154(9) 0.062(3) Uani 0.379(16) 1 d D . P B 2
N3C N 0.5607(7) 0.7537(13) 0.4412(10) 0.076(4) Uani 0.379(16) 1 d D . P B 2
C19C C 0.5842(8) 0.7321(17) 0.3678(11) 0.092(6) Uani 0.379(16) 1 d D . P B 2
N2C N 0.6553(4) 0.7308(7) 0.3500(8) 0.0702(19) Uani 0.379(16) 1 d D . P B 2
H2CA H 0.687988 0.693560 0.388973 0.084 Uiso 0.379(16) 1 d R U P B 2
H2CB H 0.650132 0.712505 0.292458 0.084 Uiso 0.379(16) 1 d R U P B 2
C13C C 0.3961(12) 0.6215(19) 0.1699(12) 0.050(2) Uani 0.379(16) 1 d D . P B 2
C14C C 0.3258(7) 0.5718(11) 0.1523(8) 0.0492(19) Uani 0.379(16) 1 d D . P B 2
H14C H 0.299513 0.570806 0.197813 0.059 Uiso 0.379(16) 1 calc R U P B 2
C15C C 0.2939(7) 0.5224(11) 0.0652(9) 0.062(2) Uani 0.379(16) 1 d D . P B 2
H15C H 0.245396 0.492732 0.053057 0.074 Uiso 0.379(16) 1 calc R U P B 2
C16C C 0.3340(9) 0.5178(14) -0.0019(12) 0.064(2) Uani 0.379(16) 1 d D . P B 2
H16C H 0.314042 0.482752 -0.057170 0.077 Uiso 0.379(16) 1 calc R U P B 2
C17C C 0.4032(8) 0.5658(11) 0.0150(9) 0.075(4) Uani 0.379(16) 1 d D . P B 2
H17C H 0.429860 0.565392 -0.030203 0.090 Uiso 0.379(16) 1 calc R U P B 2
C18C C 0.4343(7) 0.6156(10) 0.1000(9) 0.065(2) Uani 0.379(16) 1 d D . P B 2
H18C H 0.482357 0.646045 0.110489 0.077 Uiso 0.379(16) 1 calc R U P B 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'
P P 0.2955 0.4335 '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 2 0.0751
0 -1 0 0.0662
-1 -2 1 0.0736
-1 2 2 0.1403
1 1 -1 0.0619
1 -2 -2 0.0987
-1 0 0 0.0461
1 0 0 0.0575
-2 -1 -1 0.0769
-2 0 1 0.0580
1 0 -2 0.1057
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
N1A P1A C1A 113.76(7) . . ?
N1A P1A C7A 105.67(7) . . ?
N1A P1A C13A 115.28(7) . . ?
C1A P1A C13A 109.73(7) . . ?
C7A P1A C1A 106.66(7) . . ?
C7A P1A C13A 104.89(7) . . ?
C19A N1A P1A 119.79(11) . . ?
H2AA N2A H2AB 120.0 . . ?
C19A N2A H2AA 120.0 . . ?
C19A N2A H2AB 120.0 . . ?
C20A N3A C19A 118.81(14) . . ?
C2A C1A P1A 118.01(12) . . ?
C2A C1A C6A 119.04(14) . . ?
C6A C1A P1A 122.78(11) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 119.98(16) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.47(17) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.9 . . ?
C3A C4A C5A 120.23(17) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.24(18) . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.03(16) . . ?
C5A C6A H6A 120.0 . . ?
C8A C7A P1A 119.8(3) . . ?
C12A C7A P1A 122.0(5) . . ?
C12A C7A C8A 117.9(6) . . ?
C1 C7A P1A 119.5(2) . . ?
C4 C7A P1A 121.7(4) . . ?
C4 C7A C1 117.8(4) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A C7A 119.6(5) . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A H9A 120.3 . . ?
C8A C9A C10A 119.4(5) . . ?
C10A C9A H9A 120.3 . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A C9A 119.2(5) . . ?
C11A C10A H10A 120.4 . . ?
C2 C10A H10C 120.5 . . ?
C2 C10A C3 119.1(5) . . ?
C3 C10A H10C 120.5 . . ?
C10A C11A H11A 119.1 . . ?
C10A C11A C12A 121.8(9) . . ?
C12A C11A H11A 119.1 . . ?
C7A C12A C11A 120.6(9) . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C14A C13A P1A 118.36(11) . . ?
C18A C13A P1A 122.68(11) . . ?
C18A C13A C14A 118.83(14) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.36(15) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.00(15) . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.14(15) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.09(16) . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 119.7 . . ?
C17A C18A C13A 120.57(15) . . ?
C17A C18A H18A 119.7 . . ?
N2A C19A N1A 116.56(14) . . ?
N3A C19A N1A 121.31(13) . . ?
N3A C19A N2A 122.12(14) . . ?
N4A C20A N3A 175.1(2) . . ?
N1B P1B C1B 117.44(8) . . ?
N1B P1B C7B 112.42(9) . . ?
N1B P1B C13B 101.0(4) . . ?
N1B P1B C13C 109.8(5) . . ?
C1B P1B C7B 107.88(7) . . ?
C1B P1B C13C 102.0(7) . . ?
C7B P1B C13C 106.3(10) . . ?
C13B P1B C1B 109.1(5) . . ?
C13B P1B C7B 108.5(7) . . ?
C19B N1B P1B 120.3(3) . . ?
C19C N1B P1B 127.6(7) . . ?
H2BA N2B H2BB 108.3 . . ?
C19B N2B H2BA 110.3 . . ?
C19B N2B H2BB 112.7 . . ?
C20B N3B C19B 125.7(7) . . ?
C2B C1B P1B 118.67(12) . . ?
C6B C1B P1B 122.08(12) . . ?
C6B C1B C2B 119.20(14) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B C1B 120.27(17) . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.03(19) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 119.9 . . ?
C3B C4B C5B 120.27(17) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.47(18) . . ?
C6B C5B H5B 119.8 . . ?
C1B C6B H6B 120.1 . . ?
C5B C6B C1B 119.74(17) . . ?
C5B C6B H6B 120.1 . . ?
C8B C7B P1B 120.53(13) . . ?
C8B C7B C12B 119.71(15) . . ?
C12B C7B P1B 119.74(13) . . ?
C7B C8B H8B 120.2 . . ?
C9B C8B C7B 119.52(18) . . ?
C9B C8B H8B 120.2 . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B C8B 120.33(19) . . ?
C10B C9B H9B 119.8 . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B C9B 120.69(18) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 120.1 . . ?
C10B C11B C12B 119.70(18) . . ?
C12B C11B H11B 120.1 . . ?
C7B C12B H12B 120.0 . . ?
C11B C12B C7B 120.04(18) . . ?
C11B C12B H12B 120.0 . . ?
C14B C13B P1B 118.4(6) . . ?
C14B C13B C18B 121.2(6) . . ?
C18B C13B P1B 120.4(6) . . ?
C13B C14B H14B 119.3 . . ?
C13B C14B C15B 121.4(7) . . ?
C15B C14B H14B 119.3 . . ?
C14B C15B H15B 121.7 . . ?
C16B C15B C14B 116.7(7) . . ?
C16B C15B H15B 121.7 . . ?
C15B C16B H16B 118.7 . . ?
C17B C16B C15B 122.6(7) . . ?
C17B C16B H16B 118.7 . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.5(7) . . ?
C18B C17B H17B 119.8 . . ?
C13B C18B C17B 117.5(6) . . ?
C13B C18B H18B 121.3 . . ?
C17B C18B H18B 121.3 . . ?
N1B C19B N2B 120.9(8) . . ?
N3B C19B N1B 126.6(6) . . ?
N3B C19B N2B 112.5(8) . . ?
N4B C20B N3B 175.3(10) . . ?
C7A C1 H1 119.7 . . ?
C2 C1 C7A 120.6(5) . . ?
C2 C1 H1 119.7 . . ?
C10A C2 C1 120.8(5) . . ?
C10A C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C10A C3 H3 119.8 . . ?
C10A C3 C4 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C7A C4 C3 120.4(7) . . ?
C7A C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N4C C20C N3C 168.9(11) . . ?
C20C N3C C19C 111.2(11) . . ?
N1B C19C N3C 117.0(11) . . ?
N1B C19C N2C 107.8(10) . . ?
N3C C19C N2C 135.2(13) . . ?
C19C N2C H2CA 110.8 . . ?
C19C N2C H2CB 111.5 . . ?
H2CA N2C H2CB 108.3 . . ?
C14C C13C P1B 123.5(9) . . ?
C14C C13C C18C 116.2(9) . . ?
C18C C13C P1B 120.2(9) . . ?
C13C C14C H14C 119.7 . . ?
C13C C14C C15C 120.6(9) . . ?
C15C C14C H14C 119.7 . . ?
C14C C15C H15C 119.4 . . ?
C16C C15C C14C 121.2(10) . . ?
C16C C15C H15C 119.4 . . ?
C15C C16C H16C 120.7 . . ?
C17C C16C C15C 118.6(12) . . ?
C17C C16C H16C 120.7 . . ?
C16C C17C H17C 119.8 . . ?
C16C C17C C18C 120.4(11) . . ?
C18C C17C H17C 119.8 . . ?
C13C C18C H18C 118.6 . . ?
C17C C18C C13C 122.9(8) . . ?
C17C C18C H18C 118.6 . . ?
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
P1A N1A 1.6068(12) . ?
P1A C1A 1.8016(15) . ?
P1A C7A 1.7989(15) . ?
P1A C13A 1.8021(14) . ?
N1A C19A 1.3430(19) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N2A C19A 1.338(2) . ?
N3A C19A 1.336(2) . ?
N3A C20A 1.321(2) . ?
N4A C20A 1.153(2) . ?
C1A C2A 1.391(2) . ?
C1A C6A 1.393(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.388(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.369(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.373(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.389(2) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.411(6) . ?
C7A C12A 1.355(9) . ?
C7A C1 1.393(5) . ?
C7A C4 1.353(8) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.376(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.402(8) . ?
C10A H10A 0.9300 . ?
C10A H10C 0.9300 . ?
C10A C11A 1.320(10) . ?
C10A C2 1.339(7) . ?
C10A C3 1.367(8) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.374(10) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.389(2) . ?
C13A C18A 1.386(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.381(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.374(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.376(2) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.376(2) . ?
C18A H18A 0.9300 . ?
P1B N1B 1.5926(19) . ?
P1B C1B 1.7998(14) . ?
P1B C7B 1.8017(16) . ?
P1B C13B 1.769(7) . ?
P1B C13C 1.843(11) . ?
N1B C19B 1.386(7) . ?
N1B C19C 1.252(13) . ?
N2B H2BA 0.8763 . ?
N2B H2BB 0.8776 . ?
N2B C19B 1.408(7) . ?
N3B C19B 1.352(9) . ?
N3B C20B 1.329(8) . ?
N4B C20B 1.175(8) . ?
C1B C2B 1.389(2) . ?
C1B C6B 1.387(2) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.380(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.369(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.370(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.383(2) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.383(2) . ?
C7B C12B 1.387(2) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.377(3) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.375(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.361(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.384(3) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.367(8) . ?
C13B C18B 1.373(8) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.376(8) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.371(8) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.357(8) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.382(9) . ?
C18B H18B 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.367(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C4 H4 0.9300 . ?
N4C C20C 1.140(11) . ?
C20C N3C 1.289(11) . ?
N3C C19C 1.313(12) . ?
C19C N2C 1.369(12) . ?
N2C H2CA 0.8650 . ?
N2C H2CB 0.8665 . ?
C13C C14C 1.393(11) . ?
C13C C18C 1.402(11) . ?
C14C H14C 0.9300 . ?
C14C C15C 1.422(11) . ?
C15C H15C 0.9300 . ?
C15C C16C 1.388(13) . ?
C16C H16C 0.9300 . ?
C16C C17C 1.365(12) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.400(12) . ?
C18C H18C 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2A H2AB N4B 0.86 2.27 3.116(7) 167.6 . yes
N2A H2AB N4C 0.86 2.36 3.159(11) 155.2 . yes
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
P1A N1A C19A N2A 179.73(11) . . . . ?
P1A N1A C19A N3A 0.0(2) . . . . ?
P1A C1A C2A C3A 175.42(13) . . . . ?
P1A C1A C6A C5A -175.62(13) . . . . ?
P1A C7A C8A C9A -175.2(5) . . . . ?
P1A C7A C12A C11A 174.1(11) . . . . ?
P1A C7A C1 C2 -175.1(4) . . . . ?
P1A C7A C4 C3 177.3(9) . . . . ?
P1A C13A C14A C15A 174.94(14) . . . . ?
P1A C13A C18A C17A -175.10(14) . . . . ?
N1A P1A C1A C2A 20.60(14) . . . . ?
N1A P1A C1A C6A -164.22(13) . . . . ?
N1A P1A C7A C8A -156.3(7) . . . . ?
N1A P1A C7A C12A 17.1(9) . . . . ?
N1A P1A C7A C1 168.4(5) . . . . ?
N1A P1A C7A C4 0.1(7) . . . . ?
N1A P1A C13A C14A -75.27(14) . . . . ?
N1A P1A C13A C18A 100.70(14) . . . . ?
C1A P1A N1A C19A 68.88(13) . . . . ?
C1A P1A C7A C8A -35.0(7) . . . . ?
C1A P1A C7A C12A 138.5(9) . . . . ?
C1A P1A C7A C1 -70.2(5) . . . . ?
C1A P1A C7A C4 121.5(7) . . . . ?
C1A P1A C13A C14A 154.74(12) . . . . ?
C1A P1A C13A C18A -29.29(16) . . . . ?
C1A C2A C3A C4A 0.1(3) . . . . ?
C2A C1A C6A C5A -0.5(2) . . . . ?
C2A C3A C4A C5A 0.3(3) . . . . ?
C3A C4A C5A C6A -0.7(3) . . . . ?
C4A C5A C6A C1A 0.8(3) . . . . ?
C6A C1A C2A C3A 0.1(2) . . . . ?
C7A P1A N1A C19A -174.45(12) . . . . ?
C7A P1A C1A C2A -95.49(13) . . . . ?
C7A P1A C1A C6A 79.69(14) . . . . ?
C7A P1A C13A C14A 40.50(14) . . . . ?
C7A P1A C13A C18A -143.53(14) . . . . ?
C7A C8A C9A C10A -1.0(10) . . . . ?
C7A C1 C2 C10A -2.5(8) . . . . ?
C8A C7A C12A C11A -12.3(17) . . . . ?
C8A C9A C10A C11A -8.2(12) . . . . ?
C9A C10A C11A C12A 7.3(18) . . . . ?
C10A C11A C12A C7A 3(2) . . . . ?
C10A C3 C4 C7A -2.6(19) . . . . ?
C12A C7A C8A C9A 11.1(11) . . . . ?
C13A P1A N1A C19A -59.14(13) . . . . ?
C13A P1A C1A C2A 151.41(12) . . . . ?
C13A P1A C1A C6A -33.41(15) . . . . ?
C13A P1A C7A C8A 81.4(7) . . . . ?
C13A P1A C7A C12A -105.1(9) . . . . ?
C13A P1A C7A C1 46.2(5) . . . . ?
C13A P1A C7A C4 -122.1(7) . . . . ?
C13A C14A C15A C16A 1.0(3) . . . . ?
C14A C13A C18A C17A 0.8(3) . . . . ?
C14A C15A C16A C17A -0.5(3) . . . . ?
C15A C16A C17A C18A 0.2(3) . . . . ?
C16A C17A C18A C13A -0.3(3) . . . . ?
C18A C13A C14A C15A -1.2(2) . . . . ?
C20A N3A C19A N1A 173.19(14) . . . . ?
C20A N3A C19A N2A -6.6(2) . . . . ?
P1B N1B C19B N2B -179.7(8) . . . . ?
P1B N1B C19B N3B 1.9(16) . . . . ?
P1B N1B C19C N3C 0(3) . . . . ?
P1B N1B C19C N2C 178.1(7) . . . . ?
P1B C1B C2B C3B 178.85(14) . . . . ?
P1B C1B C6B C5B -178.86(14) . . . . ?
P1B C7B C8B C9B -178.18(15) . . . . ?
P1B C7B C12B C11B 178.32(12) . . . . ?
P1B C13B C14B C15B -178.4(11) . . . . ?
P1B C13B C18B C17B 179.5(11) . . . . ?
P1B C13C C14C C15C 179.5(17) . . . . ?
P1B C13C C18C C17C 179.7(16) . . . . ?
N1B P1B C1B C2B -73.93(16) . . . . ?
N1B P1B C1B C6B 103.31(16) . . . . ?
N1B P1B C7B C8B 177.57(14) . . . . ?
N1B P1B C7B C12B -0.67(16) . . . . ?
N1B P1B C13B C14B 162.3(14) . . . . ?
N1B P1B C13B C18B -20.7(17) . . . . ?
N1B P1B C13C C14C 159(2) . . . . ?
N1B P1B C13C C18C -19(3) . . . . ?
C1B P1B N1B C19B -53.5(7) . . . . ?
C1B P1B N1B C19C -52.7(15) . . . . ?
C1B P1B C7B C8B -51.37(15) . . . . ?
C1B P1B C7B C12B 130.39(12) . . . . ?
C1B P1B C13B C14B 38.0(17) . . . . ?
C1B P1B C13B C18B -145.0(14) . . . . ?
C1B P1B C13C C14C 33(3) . . . . ?
C1B P1B C13C C18C -144(2) . . . . ?
C1B C2B C3B C4B -0.5(3) . . . . ?
C2B C1B C6B C5B -1.6(3) . . . . ?
C2B C3B C4B C5B -0.5(3) . . . . ?
C3B C4B C5B C6B 0.4(3) . . . . ?
C4B C5B C6B C1B 0.7(3) . . . . ?
C6B C1B C2B C3B 1.5(3) . . . . ?
C7B P1B N1B C19B 72.6(7) . . . . ?
C7B P1B N1B C19C 73.4(15) . . . . ?
C7B P1B C1B C2B 157.82(13) . . . . ?
C7B P1B C1B C6B -24.94(16) . . . . ?
C7B P1B C13B C14B -79.3(16) . . . . ?
C7B P1B C13B C18B 97.7(15) . . . . ?
C7B P1B C13C C14C -80(2) . . . . ?
C7B P1B C13C C18C 103(2) . . . . ?
C7B C8B C9B C10B -0.5(3) . . . . ?
C8B C7B C12B C11B 0.1(2) . . . . ?
C8B C9B C10B C11B 0.7(3) . . . . ?
C9B C10B C11B C12B -0.6(3) . . . . ?
C10B C11B C12B C7B 0.2(3) . . . . ?
C12B C7B C8B C9B 0.1(3) . . . . ?
C13B P1B N1B C19B -172.0(10) . . . . ?
C13B P1B C1B C2B 40.1(6) . . . . ?
C13B P1B C1B C6B -142.6(6) . . . . ?
C13B P1B C7B C8B 66.7(4) . . . . ?
C13B P1B C7B C12B -111.5(4) . . . . ?
C13B C14B C15B C16B -2(2) . . . . ?
C14B C13B C18B C17B -4(2) . . . . ?
C14B C15B C16B C17B -1.3(18) . . . . ?
C15B C16B C17B C18B 2.3(17) . . . . ?
C16B C17B C18B C13B 0.2(18) . . . . ?
C18B C13B C14B C15B 5(3) . . . . ?
C20B N3B C19B N1B 170.8(11) . . . . ?
C20B N3B C19B N2B -7.7(19) . . . . ?
C1 C7A C4 C3 8.7(16) . . . . ?
C2 C10A C3 C4 -6.4(15) . . . . ?
C3 C10A C2 C1 8.8(10) . . . . ?
C4 C7A C1 C2 -6.4(10) . . . . ?
N4C C20C N3C C19C -178(9) . . . . ?
C20C N3C C19C N1B 171.6(18) . . . . ?
C20C N3C C19C N2C -6(4) . . . . ?
C13C P1B N1B C19C -168.5(18) . . . . ?
C13C P1B C1B C2B 46.1(9) . . . . ?
C13C P1B C1B C6B -136.6(9) . . . . ?
C13C P1B C7B C8B 57.4(5) . . . . ?
C13C P1B C7B C12B -120.8(5) . . . . ?
C13C C14C C15C C16C 4(3) . . . . ?
C14C C13C C18C C17C 2(4) . . . . ?
C14C C15C C16C C17C -3(3) . . . . ?
C15C C16C C17C C18C 2(3) . . . . ?
C16C C17C C18C C13C -2(3) . . . . ?
C18C C13C C14C C15C -3(4) . . . . ?
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
-1.0000 -0.0000 2.0000 -0.1213 0.0108 -0.1711
0.0000 -1.0000 -0.0000 -0.0880 0.0015 0.0624
-1.0000 -2.0000 1.0000 -0.2414 -0.0365 0.0335
-1.0000 2.0000 2.0000 0.0546 0.0079 -0.2960
1.0000 1.0000 -1.0000 0.1534 0.0379 0.0289
1.0000 -2.0000 -2.0000 -0.0546 -0.0079 0.2960
-1.0000 -0.0000 0.0000 -0.0096 -0.0896 -0.0116
1.0000 0.0000 -0.0000 0.0096 0.0896 0.0116
-2.0000 -1.0000 -1.0000 -0.0512 -0.2280 0.1191
-2.0000 -0.0000 1.0000 -0.0750 -0.1290 -0.1029
1.0000 0.0000 -2.0000 0.1213 -0.0108 0.1711
