#------------------------------------------------------------------------------
#$Date: 2024-11-06 01:11:02 +0200 (Wed, 06 Nov 2024) $
#$Revision: 295773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573035.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_1573035
loop_
_publ_author_name
'Závodná, Aneta'
'Janovský, Petr'
'Kolařík, Václav'
'Ward, Jas S.'
'Prucková, Zdeňka'
'Rouchal, Michal'
'Rissanen, Kari'
'Vícha, Robert'
_publ_section_title
;
 Allosteric release of cucurbit[6]uril from a rotaxane using a molecular
 signal
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC03970J
_journal_year                    2024
_chemical_formula_moiety
'C36 H36 N24 O12, C21 H42 N2, 2(F6 P), C7 H8, 3(C2 H3 N), 7(C7 H8)'
_chemical_formula_sum            'C119 H167 F12 N29 O12 P2'
_chemical_formula_weight         2485.71
_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             2023-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.05160(10)
_cell_length_b                   25.7006(2)
_cell_length_c                   27.3571(2)
_cell_measurement_reflns_used    72719
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      76.2770
_cell_measurement_theta_min      2.4310
_cell_volume                     11281.12(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   6.00   0.50    0.50    --  -51.89  48.00  27.00   52
  2  ω   -111.00 -80.00   0.50    0.50    --  -51.89 -48.00-121.00   62
  3  ω    -23.00  67.00   0.50    0.50    --   51.89 -48.00-121.00  180
  4  ω     39.00 127.00   0.50    0.50    --   51.89  48.00  27.00  176
  5  ω   -150.00-116.00   0.50    3.00    --  -87.58 -48.00-121.00   68
  6  ω    -40.00 -15.00   0.50    3.00    --  -87.58  48.00  27.00   50
  7  ω     87.00 176.00   0.50    3.00    --  102.12  48.00  27.00  178
  8  ω     26.00  51.00   0.50    3.00    --  102.12 -48.00-121.00   50
  9  ω     -3.00  25.00   0.50    0.50    --  -51.89  19.00  90.00   56
 10  ω     -4.00  24.00   0.50    0.50    --  -51.89  19.00 120.00   56
 11  ω     22.00 102.00   0.50    0.50    --   51.89-125.00 -90.00  160
 12  ω   -100.00 -19.00   0.50    3.00    --  -87.58 125.00  30.00  162
 13  ω   -100.00 -46.00   0.50    3.00    --  -87.58  77.00  30.00  108
 14  ω    -49.00 -14.00   0.50    3.00    --  -87.58  57.00 -30.00   70
 15  ω    -53.00 -16.00   0.50    3.00    --  -87.58  57.00-150.00   74
 16  ω    -53.00 -14.00   0.50    3.00    --  -87.58  57.00  60.00   78
 17  ω   -155.00 -90.00   0.50    3.00    --  -87.58 -99.00   0.00  130
 18  ω   -121.00 -95.00   0.50    3.00    --  -87.58-125.00  30.00   52
 19  ω   -158.00-130.00   0.50    3.00    --  -87.58-125.00  30.00   56
 20  ω     36.00  79.00   0.50    3.00    --  102.12 -99.00 -60.00   86
 21  ω     40.00 106.00   0.50    3.00    --  102.12 -99.00-120.00  132
 22  ω     32.00  80.00   0.50    3.00    --  102.12-125.00-180.00   96
 23  ω    138.00 168.00   0.50    3.00    --  102.12  77.00-120.00   60
 24  ω     88.00 129.00   0.50    3.00    --  102.12  38.00  90.00   82
 25  ω     41.00 106.00   0.50    3.00    --  102.12 -99.00-180.00  130
 26  ω     36.00  74.00   0.50    3.00    --  102.12 -77.00  30.00   76
 27  ω     40.00  75.00   0.50    3.00    --  102.12 -57.00-150.00   70
 28  ω     43.00  69.00   0.50    3.00    --  102.12-125.00-150.00   52
 29  ω     76.00 106.00   0.50    3.00    --  102.12 -99.00 150.00   60
 30  ω    144.00 170.00   0.50    3.00    --  102.12  57.00   0.00   52
 31  ω     80.00 136.00   0.50    3.00    --  102.12 125.00  60.00  112
 32  ω     41.00 106.00   0.50    3.00    --  102.12 -99.00 -30.00  130
 33  ω    147.00 175.00   0.50    3.00    --  102.12  38.00  90.00   56
 34  ω     54.00 106.00   0.50    3.00    --  102.12 -99.00  90.00  104
 35  ω    109.00 175.00   0.50    3.00    --  102.12  38.00  60.00  132
 36  ω     78.00 103.00   0.50    3.00    --  102.12  77.00 120.00   50
 37  ω    123.00 149.00   0.50    3.00    --  102.12  77.00 120.00   52
 38  ω     35.00  60.00   0.50    3.00    --  102.12 -57.00-120.00   50
 39  ω     73.00 106.00   0.50    3.00    --  102.12 -99.00 120.00   66
 40  ω     70.00 105.00   0.50    3.00    --  102.12 -99.00 -90.00   70
 41  ω     81.00 106.00   0.50    3.00    --  102.12 -99.00-150.00   50
 42  ω     38.00  76.00   0.50    3.00    --  102.12 -99.00-150.00   76
 43  ω     62.00 106.00   0.50    3.00    --  102.12 -99.00  30.00   88
 44  ω    111.00 176.00   0.50    3.00    --  102.12  38.00 -30.00  130
 45  ω     51.00 106.00   0.50    3.00    --  102.12 -99.00   0.00  110
 46  ω     79.00 105.00   0.50    3.00    --  102.12 -99.00  60.00   52
 47  ω     35.00  71.00   0.50    3.00    --  102.12-125.00-120.00   72
 48  ω     91.00 117.00   0.50    3.00    --  102.12  38.00   0.00   52
 49  ω    129.00 155.00   0.50    3.00    --  102.12  38.00   0.00   52
 50  ω     44.00  75.00   0.50    3.00    --  102.12 -57.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0828070000
_diffrn_orient_matrix_UB_12      0.0169041000
_diffrn_orient_matrix_UB_13      -0.0222988000
_diffrn_orient_matrix_UB_21      -0.0072526000
_diffrn_orient_matrix_UB_22      0.0535294000
_diffrn_orient_matrix_UB_23      0.0248491000
_diffrn_orient_matrix_UB_31      0.0480700000
_diffrn_orient_matrix_UB_32      -0.0210435000
_diffrn_orient_matrix_UB_33      0.0453639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            187105
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (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    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             5272
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/toluene'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         23051
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1245P)²+13.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20122
_reflns_number_total             23051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03970j2.cif
_cod_data_source_block           6a
_cod_database_code               1573035
_shelxl_version_number           2014/6
_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   0.937
_shelx_estimated_absorpt_t_min   0.795
_diffrn_oxdiff_digest_frames
;
012912599bc415933981b4d9977f54906e0428071f5
;
_diffrn_oxdiff_digest_hkl
;
01f9b084014b59ba8ffd03502598f48da86f49
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7A-C6
 1.55 with sigma of 0.02
 C8A-C9
 1.5 with sigma of 0.015
3. Rigid body (RIGU) restrains
 P221, F222, F223, F224, F225, F226, F227
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P211, F212, F213, F214, F215, F216, F217
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H6BC)=Sof(H6BD)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H9BC)=Sof(H9BD)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H9AA)=Sof(H9AB)=FVAR(1)
 Sof(P221)=Sof(F222)=Sof(F223)=Sof(F224)=Sof(F225)=Sof(F226)=Sof(F227)=1-FVAR(2)
 Sof(P211)=Sof(F212)=Sof(F213)=Sof(F214)=Sof(F215)=Sof(F216)=Sof(F217)=FVAR(2)
5.a Free rotating group:
 P221(F222,F223,F224,F225,F226,F227)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C18(H18), C20(H20), C22(H22), C54(H54), C58(H58), C66(H66), C70(H70),
 C78(H78), C82(H82), C90(H90), C94(H94), C102(H102), C106(H106), C114(H114),
 C118(H118)
5.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), N5(H5A,H5B), C6(H6AA,H6AB), C6(H6BC,H6BD), C7(H7A,H7B), C7A(H7AA,
 H7AB), C8(H8A,H8B), C8A(H8AA,H8AB), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10C,
 H10D), C11(H11C,H11D), N12(H12E,H12F), C13(H13A,H13B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B),
  C61(H61A,H61B), C62(H62A,H62B), C73(H73A,H73B), C74(H74A,H74B), C85(H85A,
 H85B), C86(H86A,H86B), C97(H97A,H97B), C98(H98A,H98B), C109(H10A,H10B),
 C110(H11A,H11B), C121(H12A,H12B), C122(H12C,H12D)
5.d Aromatic/amide H refined with riding coordinates:
 C322(H322), C323(H323), C324(H324), C325(H325), C326(H326)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C303(H30A,H30B,H30C), C313(H31A,H31B,H31C),
 C327(H32A,H32B,H32C)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.646
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
C1 C 0.4381(4) 0.9037(3) 0.5685(2) 0.1068(19) Uani 1 1 d . . . . .
H1A H 0.4043 0.9040 0.5978 0.160 Uiso 1 1 calc GR . . . .
H1B H 0.4945 0.9160 0.5770 0.160 Uiso 1 1 calc GR . . . .
H1C H 0.4410 0.8682 0.5557 0.160 Uiso 1 1 calc GR . . . .
C2 C 0.3974(4) 0.9404(2) 0.5287(2) 0.0993(17) Uani 1 1 d . . . . .
H2 H 0.4325 0.9397 0.4991 0.119 Uiso 1 1 calc R . . . .
C3 C 0.3962(6) 0.9957(3) 0.5482(3) 0.152(3) Uani 1 1 d . . . . .
H3A H 0.3672 1.0183 0.5245 0.227 Uiso 1 1 calc GR . . . .
H3B H 0.4535 1.0080 0.5536 0.227 Uiso 1 1 calc GR . . . .
H3C H 0.3671 0.9964 0.5792 0.227 Uiso 1 1 calc GR . . . .
C4 C 0.3088(3) 0.92206(18) 0.51370(16) 0.0765(11) Uani 1 1 d . . . . .
H4A H 0.2747 0.9198 0.5432 0.092 Uiso 1 1 calc R . . . .
H4B H 0.2826 0.9481 0.4915 0.092 Uiso 1 1 calc R . . . .
N5 N 0.3091(2) 0.86984(14) 0.48856(12) 0.0660(8) Uani 1 1 d . . . . .
H5A H 0.3405 0.8721 0.4615 0.079 Uiso 1 1 calc R . . . .
H5B H 0.3336 0.8461 0.5090 0.079 Uiso 1 1 calc R . . . .
C6 C 0.2272(2) 0.85151(15) 0.47430(13) 0.0608(9) Uani 1 1 d D . . . .
H6AA H 0.2036 0.8747 0.4485 0.073 Uiso 0.557(10) 1 calc R . P A 1
H6AB H 0.1908 0.8537 0.5028 0.073 Uiso 0.557(10) 1 calc R . P A 1
H6BC H 0.1921 0.8814 0.4639 0.073 Uiso 0.443(10) 1 calc R . P A 2
H6BD H 0.2011 0.8350 0.5027 0.073 Uiso 0.443(10) 1 calc R . P A 2
C7 C 0.2268(4) 0.7943(3) 0.4548(2) 0.0416(15) Uani 0.557(10) 1 d . . P A 1
H7A H 0.2498 0.7709 0.4806 0.050 Uiso 0.557(10) 1 calc R . P A 1
H7B H 0.1687 0.7834 0.4472 0.050 Uiso 0.557(10) 1 calc R . P A 1
C7A C 0.2307(6) 0.8145(5) 0.4349(4) 0.065(3) Uani 0.443(10) 1 d D . P A 2
H7AA H 0.2547 0.8325 0.4065 0.078 Uiso 0.443(10) 1 calc R . P A 2
H7AB H 0.1727 0.8051 0.4254 0.078 Uiso 0.443(10) 1 calc R . P A 2
C8 C 0.2783(3) 0.7892(2) 0.4091(2) 0.0432(16) Uani 0.557(10) 1 d . . P A 1
H8A H 0.2511 0.8089 0.3820 0.052 Uiso 0.557(10) 1 calc R . P A 1
H8B H 0.3343 0.8042 0.4154 0.052 Uiso 0.557(10) 1 calc R . P A 1
C8A C 0.2768(5) 0.7667(4) 0.4426(3) 0.066(3) Uani 0.443(10) 1 d D . P A 2
H8AA H 0.2481 0.7455 0.4673 0.079 Uiso 0.443(10) 1 calc R . P A 2
H8AB H 0.3330 0.7753 0.4562 0.079 Uiso 0.443(10) 1 calc R . P A 2
C9 C 0.2868(2) 0.73255(15) 0.39422(13) 0.0567(8) Uani 1 1 d D . . . .
H9AA H 0.3299 0.7299 0.3691 0.068 Uiso 0.557(10) 1 calc R . P A 1
H9AB H 0.3065 0.7122 0.4230 0.068 Uiso 0.557(10) 1 calc R . P A 1
H9BC H 0.3106 0.7549 0.3686 0.068 Uiso 0.443(10) 1 calc R . P A 2
H9BD H 0.3273 0.7043 0.4014 0.068 Uiso 0.443(10) 1 calc R . P A 2
C10 C 0.2078(2) 0.70890(14) 0.37440(12) 0.0525(7) Uani 1 1 d . . . . .
H10C H 0.1774 0.7348 0.3539 0.063 Uiso 1 1 calc R . . . .
H10D H 0.1719 0.6994 0.4019 0.063 Uiso 1 1 calc R . . . .
C11 C 0.22467(19) 0.66108(13) 0.34420(11) 0.0477(7) Uani 1 1 d . . . . .
H11C H 0.2631 0.6704 0.3179 0.057 Uiso 1 1 calc R . . . .
H11D H 0.2526 0.6346 0.3652 0.057 Uiso 1 1 calc R . . . .
N12 N 0.14783(17) 0.63840(11) 0.32203(10) 0.0521(6) Uani 1 1 d . . . . .
H12E H 0.1209 0.6633 0.3040 0.062 Uiso 1 1 calc R . . . .
H12F H 0.1136 0.6286 0.3463 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1637(2) 0.59239(14) 0.29005(13) 0.0553(8) Uani 1 1 d . . . . .
H13A H 0.1952 0.5660 0.3094 0.066 Uiso 1 1 calc R . . . .
H13B H 0.1992 0.6035 0.2630 0.066 Uiso 1 1 calc R . . . .
C14 C 0.0848(2) 0.56696(14) 0.26835(12) 0.0558(8) Uani 1 1 d . . . . .
C15 C 0.0328(3) 0.60575(15) 0.23779(14) 0.0626(9) Uani 1 1 d . . . . .
H15A H 0.0134 0.6344 0.2588 0.075 Uiso 1 1 calc R . . . .
H15B H 0.0671 0.6209 0.2119 0.075 Uiso 1 1 calc R . . . .
C16 C 0.1144(3) 0.52302(18) 0.23491(17) 0.0774(12) Uani 1 1 d . . . . .
H16A H 0.1478 0.4975 0.2543 0.093 Uiso 1 1 calc R . . . .
H16B H 0.1500 0.5375 0.2093 0.093 Uiso 1 1 calc R . . . .
C17 C 0.0305(2) 0.54297(16) 0.30799(14) 0.0643(9) Uani 1 1 d . . . . .
H17A H 0.0641 0.5180 0.3278 0.077 Uiso 1 1 calc R . . . .
H17B H 0.0109 0.5707 0.3300 0.077 Uiso 1 1 calc R . . . .
C18 C -0.0421(3) 0.57705(18) 0.21475(16) 0.0741(11) Uani 1 1 d . . . . .
H18 H -0.0761 0.6023 0.1948 0.089 Uiso 1 1 calc R . . . .
C19 C -0.0117(4) 0.5335(2) 0.18103(18) 0.0977(17) Uani 1 1 d . . . . .
H19A H -0.0600 0.5159 0.1649 0.117 Uiso 1 1 calc R . . . .
H19B H 0.0234 0.5484 0.1553 0.117 Uiso 1 1 calc R . . . .
C20 C 0.0373(4) 0.4957(2) 0.2109(2) 0.0940(16) Uani 1 1 d . . . . .
H20 H 0.0568 0.4671 0.1892 0.113 Uiso 1 1 calc R . . . .
C21 C -0.0142(4) 0.47204(19) 0.2512(2) 0.0969(16) Uani 1 1 d . . . . .
H21A H -0.0628 0.4533 0.2366 0.116 Uiso 1 1 calc R . . . .
H21B H 0.0200 0.4469 0.2704 0.116 Uiso 1 1 calc R . . . .
C22 C -0.0439(3) 0.51511(19) 0.28439(18) 0.0839(13) Uani 1 1 d . . . . .
H22 H -0.0793 0.5000 0.3103 0.101 Uiso 1 1 calc R . . . .
C23 C -0.0953(3) 0.5551(2) 0.2538(2) 0.0882(14) Uani 1 1 d . . . . .
H23A H -0.1449 0.5379 0.2387 0.106 Uiso 1 1 calc R . . . .
H23B H -0.1146 0.5834 0.2752 0.106 Uiso 1 1 calc R . . . .
N51 N 0.52021(13) 0.80920(9) 0.39593(8) 0.0361(5) Uani 1 1 d . . . . .
C52 C 0.50086(15) 0.80635(11) 0.44452(9) 0.0357(5) Uani 1 1 d . . . . .
N53 N 0.52126(14) 0.75795(9) 0.46115(7) 0.0365(5) Uani 1 1 d . . . . .
C54 C 0.55714(15) 0.72542(11) 0.42386(9) 0.0352(5) Uani 1 1 d . . . . .
H54 H 0.6151 0.7142 0.4332 0.042 Uiso 1 1 calc R . . . .
N55 N 0.50535(13) 0.68172(9) 0.40866(7) 0.0354(5) Uani 1 1 d . . . . .
C56 C 0.47748(15) 0.68567(11) 0.36091(9) 0.0345(5) Uani 1 1 d . . . . .
N57 N 0.50282(13) 0.73290(9) 0.34327(7) 0.0360(5) Uani 1 1 d . . . . .
C58 C 0.55529(15) 0.76154(11) 0.37785(9) 0.0342(5) Uani 1 1 d . . . . .
H58 H 0.6124 0.7671 0.3652 0.041 Uiso 1 1 calc R . . . .
O59 O 0.47273(12) 0.84178(8) 0.46838(7) 0.0419(4) Uani 1 1 d . . . . .
O60 O 0.43750(12) 0.65301(8) 0.33816(7) 0.0421(4) Uani 1 1 d . . . . .
C61 C 0.51322(16) 0.74367(11) 0.51186(9) 0.0367(5) Uani 1 1 d . . . . .
H61A H 0.5110 0.7758 0.5318 0.044 Uiso 1 1 calc R . . . .
H61B H 0.5634 0.7239 0.5227 0.044 Uiso 1 1 calc R . . . .
C62 C 0.49876(16) 0.63360(11) 0.43597(9) 0.0371(5) Uani 1 1 d . . . . .
H62A H 0.4885 0.6047 0.4127 0.045 Uiso 1 1 calc R . . . .
H62B H 0.5526 0.6268 0.4533 0.045 Uiso 1 1 calc R . . . .
N63 N 0.43987(13) 0.71248(9) 0.52103(7) 0.0352(5) Uani 1 1 d . . . . .
C64 C 0.37314(16) 0.73186(11) 0.54492(9) 0.0348(5) Uani 1 1 d . . . . .
N65 N 0.32285(13) 0.69102(9) 0.55699(7) 0.0353(5) Uani 1 1 d . . . . .
C66 C 0.35598(15) 0.64145(10) 0.54252(9) 0.0330(5) Uani 1 1 d . . . . .
H66 H 0.3642 0.6177 0.5712 0.040 Uiso 1 1 calc R . . . .
N67 N 0.31102(12) 0.61588(9) 0.50262(8) 0.0347(4) Uani 1 1 d . . . . .
C68 C 0.35835(15) 0.60936(10) 0.46204(8) 0.0321(5) Uani 1 1 d . . . . .
N69 N 0.43350(13) 0.63380(9) 0.47112(7) 0.0338(4) Uani 1 1 d . . . . .
C70 C 0.44068(15) 0.65600(10) 0.51958(9) 0.0332(5) Uani 1 1 d . . . . .
H70 H 0.4891 0.6412 0.5387 0.040 Uiso 1 1 calc R . . . .
O71 O 0.36077(12) 0.77780(8) 0.55439(7) 0.0426(4) Uani 1 1 d . . . . .
O72 O 0.33812(12) 0.58594(7) 0.42499(6) 0.0383(4) Uani 1 1 d . . . . .
C73 C 0.25105(15) 0.69697(12) 0.58703(9) 0.0363(5) Uani 1 1 d . . . . .
H73A H 0.2557 0.7305 0.6048 0.044 Uiso 1 1 calc R . . . .
H73B H 0.2514 0.6688 0.6117 0.044 Uiso 1 1 calc R . . . .
C74 C 0.23308(15) 0.58802(11) 0.50779(10) 0.0368(5) Uani 1 1 d . . . . .
H74A H 0.2284 0.5612 0.4818 0.044 Uiso 1 1 calc R . . . .
H74B H 0.2345 0.5698 0.5397 0.044 Uiso 1 1 calc R . . . .
N75 N 0.17200(13) 0.69575(9) 0.55990(8) 0.0368(5) Uani 1 1 d . . . . .
C76 C 0.12431(17) 0.73944(12) 0.55338(9) 0.0381(6) Uani 1 1 d . . . . .
N77 N 0.04987(14) 0.72451(10) 0.53211(8) 0.0412(5) Uani 1 1 d . . . . .
C78 C 0.04183(15) 0.66896(12) 0.52743(9) 0.0367(6) Uani 1 1 d . . . . .
H78 H -0.0049 0.6553 0.5471 0.044 Uiso 1 1 calc R . . . .
N79 N 0.03727(13) 0.64958(10) 0.47741(7) 0.0364(5) Uani 1 1 d . . . . .
C80 C 0.10491(15) 0.62084(11) 0.46541(9) 0.0348(5) Uani 1 1 d . . . . .
N81 N 0.15999(12) 0.62082(9) 0.50492(7) 0.0352(5) Uani 1 1 d . . . . .
C82 C 0.12778(15) 0.64822(11) 0.54671(9) 0.0342(5) Uani 1 1 d . . . . .
H82 H 0.1218 0.6247 0.5755 0.041 Uiso 1 1 calc R . . . .
O83 O 0.14371(13) 0.78321(8) 0.56525(7) 0.0459(5) Uani 1 1 d . . . . .
O84 O 0.11481(11) 0.59830(8) 0.42663(7) 0.0404(4) Uani 1 1 d . . . . .
C85 C -0.01862(18) 0.76074(13) 0.52404(9) 0.0446(7) Uani 1 1 d . . . . .
H85A H -0.0705 0.7446 0.5356 0.054 Uiso 1 1 calc R . . . .
H85B H -0.0078 0.7923 0.5439 0.054 Uiso 1 1 calc R . . . .
C86 C -0.03739(16) 0.65207(12) 0.44684(10) 0.0391(6) Uani 1 1 d . . . . .
H86A H -0.0864 0.6475 0.4676 0.047 Uiso 1 1 calc R . . . .
H86B H -0.0369 0.6229 0.4233 0.047 Uiso 1 1 calc R . . . .
N87 N -0.03125(15) 0.77587(10) 0.47342(8) 0.0435(5) Uani 1 1 d . . . . .
C88 C -0.00545(17) 0.82304(13) 0.45633(10) 0.0426(6) Uani 1 1 d . . . . .
N89 N -0.03245(15) 0.82693(10) 0.40796(8) 0.0428(5) Uani 1 1 d . . . . .
C90 C -0.08578(16) 0.78439(12) 0.39306(9) 0.0406(6) Uani 1 1 d . . . . .
H90 H -0.1438 0.7965 0.3850 0.049 Uiso 1 1 calc R . . . .
N91 N -0.05396(15) 0.75158(10) 0.35478(8) 0.0424(5) Uani 1 1 d . . . . .
C92 C -0.03283(16) 0.70302(12) 0.37093(9) 0.0385(6) Uani 1 1 d . . . . .
N93 N -0.04660(14) 0.70041(10) 0.41998(8) 0.0400(5) Uani 1 1 d . . . . .
C94 C -0.08293(16) 0.74767(12) 0.43875(9) 0.0401(6) Uani 1 1 d . . . . .
H94 H -0.1399 0.7414 0.4514 0.048 Uiso 1 1 calc R . . . .
O95 O 0.03351(14) 0.85584(9) 0.47884(8) 0.0528(5) Uani 1 1 d . . . . .
O96 O -0.00764(13) 0.66772(9) 0.34585(7) 0.0446(4) Uani 1 1 d . . . . .
C97 C -0.02619(18) 0.87553(12) 0.38084(10) 0.0438(6) Uani 1 1 d . . . . .
H97A H -0.0803 0.8825 0.3638 0.053 Uiso 1 1 calc R . . . .
H97B H -0.0154 0.9043 0.4043 0.053 Uiso 1 1 calc R . . . .
C98 C -0.04561(17) 0.76678(13) 0.30417(9) 0.0416(6) Uani 1 1 d . . . . .
H98A H -0.0451 0.7350 0.2837 0.050 Uiso 1 1 calc R . . . .
H98B H -0.0950 0.7875 0.2939 0.050 Uiso 1 1 calc R . . . .
N99 N 0.03869(14) 0.87525(11) 0.34535(8) 0.0424(5) Uani 1 1 d . . . . .
C100 C 0.11389(16) 0.89962(11) 0.35395(9) 0.0387(6) Uani 1 1 d . . . . .
N101 N 0.16124(13) 0.89196(10) 0.31327(8) 0.0397(5) Uani 1 1 d . . . . .
C102 C 0.11519(16) 0.86640(11) 0.27377(9) 0.0370(6) Uani 1 1 d . . . . .
H102 H 0.1076 0.8897 0.2447 0.044 Uiso 1 1 calc R . . . .
N103 N 0.14788(14) 0.81597(10) 0.26026(8) 0.0384(5) Uani 1 1 d . . . . .
C104 C 0.09514(16) 0.77578(11) 0.27142(8) 0.0364(6) Uani 1 1 d . . . . .
N105 N 0.02837(13) 0.79669(10) 0.29512(8) 0.0385(5) Uani 1 1 d . . . . .
C106 C 0.03057(16) 0.85302(12) 0.29690(9) 0.0380(6) Uani 1 1 d . . . . .
H106 H -0.0173 0.8687 0.2779 0.046 Uiso 1 1 calc R . . . .
O107 O 0.13397(13) 0.92430(8) 0.38994(7) 0.0458(5) Uani 1 1 d . . . . .
O108 O 0.10582(12) 0.72987(8) 0.26225(7) 0.0429(4) Uani 1 1 d . . . . .
C109 C 0.23815(16) 0.92030(11) 0.30674(10) 0.0399(6) Uani 1 1 d . . . . .
H10A H 0.2433 0.9476 0.3322 0.048 Uiso 1 1 calc R . . . .
H10B H 0.2355 0.9378 0.2745 0.048 Uiso 1 1 calc R . . . .
C110 C 0.21944(16) 0.80922(12) 0.23009(9) 0.0398(6) Uani 1 1 d . . . . .
H11A H 0.2189 0.8368 0.2049 0.048 Uiso 1 1 calc R . . . .
H11B H 0.2146 0.7753 0.2131 0.048 Uiso 1 1 calc R . . . .
N111 N 0.31184(13) 0.88763(10) 0.30944(8) 0.0384(5) Uani 1 1 d . . . . .
C112 C 0.36576(16) 0.88758(11) 0.34928(9) 0.0356(5) Uani 1 1 d . . . . .
N113 N 0.43381(13) 0.85804(9) 0.33775(8) 0.0363(5) Uani 1 1 d . . . . .
C114 C 0.42946(15) 0.83859(11) 0.28815(9) 0.0353(5) Uani 1 1 d . . . . .
H114 H 0.4759 0.8525 0.2684 0.042 Uiso 1 1 calc R . . . .
N115 N 0.42234(13) 0.78306(9) 0.28357(8) 0.0365(5) Uani 1 1 d . . . . .
C116 C 0.34658(16) 0.76712(12) 0.26371(8) 0.0364(6) Uani 1 1 d . . . . .
N117 N 0.29843(13) 0.81096(9) 0.25699(8) 0.0379(5) Uani 1 1 d . . . . .
C118 C 0.34277(16) 0.85835(11) 0.26838(9) 0.0365(5) Uani 1 1 d . . . . .
H118 H 0.3483 0.8808 0.2388 0.044 Uiso 1 1 calc R . . . .
O119 O 0.35607(12) 0.91037(8) 0.38784(7) 0.0438(4) Uani 1 1 d . . . . .
O120 O 0.32619(12) 0.72306(8) 0.25350(7) 0.0424(4) Uani 1 1 d . . . . .
C121 C 0.50872(16) 0.85677(11) 0.36827(9) 0.0373(5) Uani 1 1 d . . . . .
H12A H 0.5075 0.8864 0.3914 0.045 Uiso 1 1 calc R . . . .
H12B H 0.5574 0.8617 0.3473 0.045 Uiso 1 1 calc R . . . .
C122 C 0.49010(16) 0.74704(11) 0.29240(9) 0.0365(5) Uani 1 1 d . . . . .
H12C H 0.5421 0.7627 0.2805 0.044 Uiso 1 1 calc R . . . .
H12D H 0.4791 0.7150 0.2731 0.044 Uiso 1 1 calc R . . . .
P201 P 0.72955(5) 0.85645(4) 0.28446(4) 0.0594(2) Uani 1 1 d . . . . .
F202 F 0.69782(16) 0.90780(12) 0.30815(12) 0.0975(9) Uani 1 1 d . . . . .
F203 F 0.71914(18) 0.87887(14) 0.23105(10) 0.1042(10) Uani 1 1 d . . . . .
F204 F 0.76032(18) 0.80367(14) 0.26046(15) 0.1209(12) Uani 1 1 d . . . . .
F205 F 0.73915(19) 0.82979(15) 0.33686(12) 0.1171(12) Uani 1 1 d . . . . .
F206 F 0.63677(12) 0.83436(10) 0.28154(8) 0.0706(6) Uani 1 1 d . . . . .
F207 F 0.82275(13) 0.87547(12) 0.28940(12) 0.0973(9) Uani 1 1 d . . . . .
P211 P 0.74175(8) 0.65563(12) 0.53171(5) 0.0625(6) Uani 0.852(7) 1 d . U P B 1
F212 F 0.7182(3) 0.71081(17) 0.55324(15) 0.0960(12) Uani 0.852(7) 1 d . U P B 1
F213 F 0.7466(2) 0.6809(2) 0.47811(11) 0.1039(14) Uani 0.852(7) 1 d . U P B 1
F214 F 0.7642(3) 0.6029(2) 0.50613(17) 0.1113(16) Uani 0.852(7) 1 d . U P B 1
F215 F 0.7367(2) 0.63107(19) 0.58349(12) 0.0952(13) Uani 0.852(7) 1 d . U P B 1
F216 F 0.64573(17) 0.64493(17) 0.52208(17) 0.0810(10) Uani 0.852(7) 1 d . U P B
1
F217 F 0.83773(14) 0.6689(2) 0.53895(10) 0.1120(19) Uani 0.852(7) 1 d . U P B 1
P221 P 0.7425(5) 0.6429(4) 0.5329(5) 0.080(4) Uani 0.148(7) 1 d . U P B 2
F222 F 0.7449(9) 0.6961(5) 0.5653(7) 0.111(6) Uani 0.148(7) 1 d G U P B 2
F223 F 0.7850(11) 0.6736(6) 0.4880(7) 0.114(6) Uani 0.148(7) 1 d G U P B 2
F224 F 0.7401(10) 0.5898(5) 0.5006(6) 0.086(6) Uani 0.148(7) 1 d G U P B 2
F225 F 0.6999(10) 0.6122(6) 0.5779(6) 0.098(6) Uani 0.148(7) 1 d G U P B 2
F226 F 0.6505(7) 0.6585(7) 0.5111(7) 0.096(7) Uani 0.148(7) 1 d G U P B 2
F227 F 0.8345(6) 0.6274(6) 0.5547(7) 0.089(5) Uani 0.148(7) 1 d G U P B 2
N301 N 0.2505(3) 0.43968(15) 0.31871(12) 0.0806(10) Uani 1 1 d . . . . .
C302 C 0.2371(2) 0.46161(14) 0.35371(13) 0.0589(8) Uani 1 1 d . . . . .
C303 C 0.2187(3) 0.48941(16) 0.39855(14) 0.0683(10) Uani 1 1 d . . . . .
H30A H 0.1671 0.5094 0.3937 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.2647 0.5131 0.4070 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.2119 0.4644 0.4252 0.102 Uiso 1 1 calc GR . . . .
N311 N 0.4861(4) 0.4728(2) 0.2639(3) 0.151(3) Uani 1 1 d . . . . .
C312 C 0.4444(4) 0.5024(2) 0.2852(2) 0.1000(17) Uani 1 1 d . . . . .
C313 C 0.3907(5) 0.5406(3) 0.3077(4) 0.153(3) Uani 1 1 d . . . . .
H31A H 0.3997 0.5748 0.2929 0.230 Uiso 1 1 calc GR . . . .
H31B H 0.4038 0.5424 0.3429 0.230 Uiso 1 1 calc GR . . . .
H31C H 0.3323 0.5304 0.3025 0.230 Uiso 1 1 calc GR . . . .
C321 C 0.6350(2) 0.63073(17) 0.28964(15) 0.0671(10) Uani 1 1 d . . . . .
C322 C 0.6885(3) 0.6727(2) 0.2824(2) 0.0895(14) Uani 1 1 d . . . . .
H322 H 0.6872 0.6906 0.2520 0.107 Uiso 1 1 calc R . . . .
C323 C 0.7422(3) 0.6878(3) 0.3187(2) 0.1042(18) Uani 1 1 d . . . . .
H323 H 0.7783 0.7166 0.3139 0.125 Uiso 1 1 calc R . . . .
C324 C 0.7446(3) 0.6616(2) 0.3625(2) 0.0930(16) Uani 1 1 d . . . . .
H324 H 0.7832 0.6722 0.3876 0.112 Uiso 1 1 calc R . . . .
C325 C 0.6919(2) 0.6201(2) 0.37096(17) 0.0765(11) Uani 1 1 d . . . . .
H325 H 0.6944 0.6018 0.4012 0.092 Uiso 1 1 calc R . . . .
C326 C 0.6367(2) 0.60627(16) 0.33476(15) 0.0663(9) Uani 1 1 d . . . . .
H326 H 0.5981 0.5791 0.3405 0.080 Uiso 1 1 calc R . . . .
C327 C 0.5744(3) 0.6144(2) 0.24994(19) 0.0952(15) Uani 1 1 d . . . . .
H32A H 0.5761 0.6393 0.2229 0.143 Uiso 1 1 calc GR . . . .
H32B H 0.5180 0.6135 0.2628 0.143 Uiso 1 1 calc GR . . . .
H32C H 0.5893 0.5797 0.2382 0.143 Uiso 1 1 calc GR . . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 -15 -8 0.0226
-1 15 8 0.0426
0 0 18 0.0553
0 0 -18 0.0532
-9 -2 8 0.0956
7 4 -12 0.0844
6 5 -14 0.0741
10 1 6 0.1016
7 9 -10 0.0799
0 9 -15 0.0439
4 9 -13 0.0620
-1 16 -4 0.0328
1 12 12 0.0501
-3 16 1 0.0401
2 16 3 0.0434
-8 6 9 0.0795
-4 -5 16 0.0742
0 14 -10 0.0341
7 -5 -12 0.0831
1 16 4 0.0390
-9 5 7 0.0884
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.5 . . ?
C3 C2 C1 109.1(5) . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C4 111.0(6) . . ?
C4 C2 C1 111.3(5) . . ?
C4 C2 H2 108.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.2 . . ?
C2 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N5 C4 C2 112.2(4) . . ?
N5 C4 H4A 109.2 . . ?
N5 C4 H4B 109.2 . . ?
C4 N5 H5A 108.9 . . ?
C4 N5 H5B 108.9 . . ?
H5A N5 H5B 107.7 . . ?
C6 N5 C4 113.6(3) . . ?
C6 N5 H5A 108.9 . . ?
C6 N5 H5B 108.9 . . ?
N5 C6 H6AA 108.9 . . ?
N5 C6 H6AB 108.9 . . ?
N5 C6 H6BC 109.4 . . ?
N5 C6 H6BD 109.4 . . ?
N5 C6 C7 113.3(3) . . ?
N5 C6 C7A 111.4(5) . . ?
H6AA C6 H6AB 107.7 . . ?
H6BC C6 H6BD 108.0 . . ?
C7 C6 H6AA 108.9 . . ?
C7 C6 H6AB 108.9 . . ?
C7A C6 H6BC 109.4 . . ?
C7A C6 H6BD 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.3(5) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7A H7AA 107.6 . . ?
C6 C7A H7AB 107.6 . . ?
C6 C7A C8A 118.8(9) . . ?
H7AA C7A H7AB 107.1 . . ?
C8A C7A H7AA 107.6 . . ?
C8A C7A H7AB 107.6 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.0(5) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7A C8A H8AA 108.8 . . ?
C7A C8A H8AB 108.8 . . ?
C7A C8A C9 114.0(7) . . ?
H8AA C8A H8AB 107.6 . . ?
C9 C8A H8AA 108.8 . . ?
C9 C8A H8AB 108.8 . . ?
C8 C9 H9AA 108.8 . . ?
C8 C9 H9AB 108.8 . . ?
C8A C9 H9BC 108.6 . . ?
C8A C9 H9BD 108.6 . . ?
H9AA C9 H9AB 107.7 . . ?
H9BC C9 H9BD 107.6 . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 C8A 114.7(4) . . ?
C10 C9 H9AA 108.8 . . ?
C10 C9 H9AB 108.8 . . ?
C10 C9 H9BC 108.6 . . ?
C10 C9 H9BD 108.6 . . ?
C9 C10 H10C 109.3 . . ?
C9 C10 H10D 109.3 . . ?
C9 C10 C11 111.4(3) . . ?
H10C C10 H10D 108.0 . . ?
C11 C10 H10C 109.3 . . ?
C11 C10 H10D 109.3 . . ?
C10 C11 H11C 109.1 . . ?
C10 C11 H11D 109.1 . . ?
H11C C11 H11D 107.8 . . ?
N12 C11 C10 112.6(3) . . ?
N12 C11 H11C 109.1 . . ?
N12 C11 H11D 109.1 . . ?
C11 N12 H12E 108.9 . . ?
C11 N12 H12F 108.9 . . ?
C11 N12 C13 113.4(3) . . ?
H12E N12 H12F 107.7 . . ?
C13 N12 H12E 108.9 . . ?
C13 N12 H12F 108.9 . . ?
N12 C13 H13A 108.7 . . ?
N12 C13 H13B 108.7 . . ?
N12 C13 C14 114.3(3) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 C15 111.5(3) . . ?
C13 C14 C16 106.2(3) . . ?
C13 C14 C17 112.1(3) . . ?
C15 C14 C16 109.0(3) . . ?
C15 C14 C17 109.5(3) . . ?
C16 C14 C17 108.4(3) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C18 C15 C14 108.7(3) . . ?
C18 C15 H15A 110.0 . . ?
C18 C15 H15B 110.0 . . ?
C14 C16 H16A 109.8 . . ?
C14 C16 H16B 109.8 . . ?
C14 C16 C20 109.2(4) . . ?
H16A C16 H16B 108.3 . . ?
C20 C16 H16A 109.8 . . ?
C20 C16 H16B 109.8 . . ?
C14 C17 H17A 109.6 . . ?
C14 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C22 C17 C14 110.1(3) . . ?
C22 C17 H17A 109.6 . . ?
C22 C17 H17B 109.6 . . ?
C15 C18 H18 108.8 . . ?
C15 C18 C19 109.8(4) . . ?
C19 C18 H18 108.8 . . ?
C23 C18 C15 110.2(3) . . ?
C23 C18 H18 108.8 . . ?
C23 C18 C19 110.5(4) . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 C18 108.6(4) . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C16 C20 H20 108.9 . . ?
C19 C20 C16 109.9(4) . . ?
C19 C20 H20 108.9 . . ?
C19 C20 C21 111.8(5) . . ?
C21 C20 C16 108.4(4) . . ?
C21 C20 H20 108.9 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C20 109.2(4) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C17 C22 H22 109.7 . . ?
C17 C22 C23 108.5(4) . . ?
C21 C22 C17 109.9(4) . . ?
C21 C22 H22 109.7 . . ?
C21 C22 C23 109.4(4) . . ?
C23 C22 H22 109.7 . . ?
C18 C23 C22 109.3(4) . . ?
C18 C23 H23A 109.8 . . ?
C18 C23 H23B 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C52 N51 C58 112.8(2) . . ?
C52 N51 C121 121.4(2) . . ?
C58 N51 C121 125.7(2) . . ?
N53 C52 N51 108.2(2) . . ?
O59 C52 N51 125.2(3) . . ?
O59 C52 N53 126.5(2) . . ?
C52 N53 C54 112.8(2) . . ?
C52 N53 C61 121.7(2) . . ?
C61 N53 C54 125.2(2) . . ?
N53 C54 H54 111.8 . . ?
N53 C54 N55 114.3(2) . . ?
N53 C54 C58 103.0(2) . . ?
N55 C54 H54 111.8 . . ?
N55 C54 C58 103.38(19) . . ?
C58 C54 H54 111.8 . . ?
C56 N55 C54 112.6(2) . . ?
C56 N55 C62 121.8(2) . . ?
C62 N55 C54 124.2(2) . . ?
N57 C56 N55 108.0(2) . . ?
O60 C56 N55 126.0(2) . . ?
O60 C56 N57 126.0(2) . . ?
C56 N57 C58 113.1(2) . . ?
C56 N57 C122 121.7(2) . . ?
C122 N57 C58 124.3(2) . . ?
N51 C58 C54 103.12(19) . . ?
N51 C58 N57 115.5(2) . . ?
N51 C58 H58 111.6 . . ?
C54 C58 H58 111.6 . . ?
N57 C58 C54 102.8(2) . . ?
N57 C58 H58 111.6 . . ?
N53 C61 H61A 108.8 . . ?
N53 C61 H61B 108.8 . . ?
N53 C61 N63 113.7(2) . . ?
H61A C61 H61B 107.7 . . ?
N63 C61 H61A 108.8 . . ?
N63 C61 H61B 108.8 . . ?
N55 C62 H62A 108.8 . . ?
N55 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
N69 C62 N55 113.9(2) . . ?
N69 C62 H62A 108.8 . . ?
N69 C62 H62B 108.8 . . ?
C61 N63 C70 122.6(2) . . ?
C64 N63 C61 122.2(2) . . ?
C64 N63 C70 112.7(2) . . ?
N63 C64 N65 108.2(2) . . ?
O71 C64 N63 125.9(3) . . ?
O71 C64 N65 125.9(2) . . ?
C64 N65 C66 112.7(2) . . ?
C64 N65 C73 122.8(2) . . ?
C66 N65 C73 123.9(2) . . ?
N65 C66 H66 111.4 . . ?
N65 C66 N67 115.4(2) . . ?
N65 C66 C70 103.4(2) . . ?
N67 C66 H66 111.4 . . ?
N67 C66 C70 103.11(19) . . ?
C70 C66 H66 111.4 . . ?
C66 N67 C74 124.2(2) . . ?
C68 N67 C66 112.9(2) . . ?
C68 N67 C74 121.1(2) . . ?
N67 C68 N69 107.5(2) . . ?
O72 C68 N67 126.4(2) . . ?
O72 C68 N69 126.1(2) . . ?
C62 N69 C70 124.9(2) . . ?
C68 N69 C62 121.9(2) . . ?
C68 N69 C70 113.09(19) . . ?
N63 C70 C66 102.7(2) . . ?
N63 C70 H70 111.8 . . ?
C66 C70 H70 111.8 . . ?
N69 C70 N63 114.8(2) . . ?
N69 C70 C66 103.13(19) . . ?
N69 C70 H70 111.8 . . ?
N65 C73 H73A 108.7 . . ?
N65 C73 H73B 108.7 . . ?
N65 C73 N75 114.0(2) . . ?
H73A C73 H73B 107.6 . . ?
N75 C73 H73A 108.7 . . ?
N75 C73 H73B 108.7 . . ?
N67 C74 H74A 108.7 . . ?
N67 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
N81 C74 N67 114.1(2) . . ?
N81 C74 H74A 108.7 . . ?
N81 C74 H74B 108.7 . . ?
C73 N75 C82 124.0(2) . . ?
C76 N75 C73 121.8(2) . . ?
C76 N75 C82 113.0(2) . . ?
N75 C76 N77 107.7(2) . . ?
O83 C76 N75 126.2(3) . . ?
O83 C76 N77 126.1(3) . . ?
C76 N77 C78 113.0(2) . . ?
C76 N77 C85 122.2(3) . . ?
C78 N77 C85 123.8(2) . . ?
N77 C78 H78 111.6 . . ?
N77 C78 N79 115.1(2) . . ?
N77 C78 C82 103.5(2) . . ?
N79 C78 H78 111.6 . . ?
N79 C78 C82 102.79(19) . . ?
C82 C78 H78 111.6 . . ?
C80 N79 C78 113.2(2) . . ?
C80 N79 C86 122.6(2) . . ?
C86 N79 C78 123.2(2) . . ?
N79 C80 N81 108.0(2) . . ?
O84 C80 N79 126.2(2) . . ?
O84 C80 N81 125.8(2) . . ?
C74 N81 C82 123.2(2) . . ?
C80 N81 C74 123.0(2) . . ?
C80 N81 C82 112.5(2) . . ?
N75 C82 C78 102.6(2) . . ?
N75 C82 H82 111.8 . . ?
C78 C82 H82 111.8 . . ?
N81 C82 N75 114.9(2) . . ?
N81 C82 C78 103.40(19) . . ?
N81 C82 H82 111.8 . . ?
N77 C85 H85A 108.8 . . ?
N77 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
N87 C85 N77 113.7(2) . . ?
N87 C85 H85A 108.8 . . ?
N87 C85 H85B 108.8 . . ?
N79 C86 H86A 108.8 . . ?
N79 C86 H86B 108.8 . . ?
N79 C86 N93 113.8(2) . . ?
H86A C86 H86B 107.7 . . ?
N93 C86 H86A 108.8 . . ?
N93 C86 H86B 108.8 . . ?
C88 N87 C85 122.0(3) . . ?
C88 N87 C94 113.3(2) . . ?
C94 N87 C85 123.9(3) . . ?
N87 C88 N89 107.5(3) . . ?
O95 C88 N87 127.0(3) . . ?
O95 C88 N89 125.5(3) . . ?
C88 N89 C90 112.5(2) . . ?
C88 N89 C97 121.6(3) . . ?
C90 N89 C97 123.7(2) . . ?
N89 C90 H90 111.6 . . ?
N89 C90 N91 115.3(2) . . ?
N89 C90 C94 103.2(2) . . ?
N91 C90 H90 111.6 . . ?
N91 C90 C94 102.9(2) . . ?
C94 C90 H90 111.6 . . ?
C92 N91 C90 112.8(2) . . ?
C92 N91 C98 121.8(2) . . ?
C98 N91 C90 125.3(2) . . ?
N91 C92 N93 108.5(2) . . ?
O96 C92 N91 125.8(2) . . ?
O96 C92 N93 125.7(3) . . ?
C92 N93 C86 121.5(2) . . ?
C92 N93 C94 112.6(2) . . ?
C94 N93 C86 125.2(2) . . ?
N87 C94 C90 103.0(2) . . ?
N87 C94 N93 115.2(2) . . ?
N87 C94 H94 111.6 . . ?
C90 C94 H94 111.6 . . ?
N93 C94 C90 103.0(2) . . ?
N93 C94 H94 111.6 . . ?
N89 C97 H97A 108.9 . . ?
N89 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
N99 C97 N89 113.5(2) . . ?
N99 C97 H97A 108.9 . . ?
N99 C97 H97B 108.9 . . ?
N91 C98 H98A 108.7 . . ?
N91 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
N105 C98 N91 114.0(2) . . ?
N105 C98 H98A 108.7 . . ?
N105 C98 H98B 108.7 . . ?
C97 N99 C106 124.8(2) . . ?
C100 N99 C97 122.0(2) . . ?
C100 N99 C106 113.1(2) . . ?
N99 C100 N101 107.4(2) . . ?
O107 C100 N99 126.3(2) . . ?
O107 C100 N101 126.3(3) . . ?
C100 N101 C102 112.7(2) . . ?
C100 N101 C109 121.3(2) . . ?
C109 N101 C102 123.6(2) . . ?
N101 C102 H102 111.7 . . ?
N101 C102 N103 114.5(2) . . ?
N101 C102 C106 103.3(2) . . ?
N103 C102 H102 111.7 . . ?
N103 C102 C106 103.5(2) . . ?
C106 C102 H102 111.7 . . ?
C104 N103 C102 112.6(2) . . ?
C104 N103 C110 122.8(2) . . ?
C110 N103 C102 123.5(2) . . ?
N103 C104 N105 107.7(2) . . ?
O108 C104 N103 126.2(2) . . ?
O108 C104 N105 126.2(3) . . ?
C98 N105 C106 123.1(2) . . ?
C104 N105 C98 121.9(2) . . ?
C104 N105 C106 112.8(2) . . ?
N99 C106 C102 103.3(2) . . ?
N99 C106 N105 115.3(2) . . ?
N99 C106 H106 111.5 . . ?
C102 C106 H106 111.5 . . ?
N105 C106 C102 103.2(2) . . ?
N105 C106 H106 111.5 . . ?
N101 C109 H10A 108.9 . . ?
N101 C109 H10B 108.9 . . ?
N101 C109 N111 113.5(2) . . ?
H10A C109 H10B 107.7 . . ?
N111 C109 H10A 108.9 . . ?
N111 C109 H10B 108.9 . . ?
N103 C110 H11A 108.8 . . ?
N103 C110 H11B 108.8 . . ?
N103 C110 N117 113.9(2) . . ?
H11A C110 H11B 107.7 . . ?
N117 C110 H11A 108.8 . . ?
N117 C110 H11B 108.8 . . ?
C109 N111 C118 123.9(2) . . ?
C112 N111 C109 122.4(2) . . ?
C112 N111 C118 113.1(2) . . ?
N111 C112 N113 107.8(2) . . ?
O119 C112 N111 126.4(2) . . ?
O119 C112 N113 125.8(2) . . ?
C112 N113 C114 112.9(2) . . ?
C112 N113 C121 122.3(2) . . ?
C121 N113 C114 123.5(2) . . ?
N113 C114 H114 111.5 . . ?
N113 C114 C118 103.3(2) . . ?
N115 C114 N113 115.3(2) . . ?
N115 C114 H114 111.5 . . ?
N115 C114 C118 103.0(2) . . ?
C118 C114 H114 111.5 . . ?
C114 N115 C122 124.4(2) . . ?
C116 N115 C114 113.3(2) . . ?
C116 N115 C122 121.8(2) . . ?
N117 C116 N115 107.2(2) . . ?
O120 C116 N115 126.8(3) . . ?
O120 C116 N117 126.1(2) . . ?
C116 N117 C110 121.5(2) . . ?
C116 N117 C118 113.0(2) . . ?
C118 N117 C110 123.8(2) . . ?
N111 C118 C114 102.8(2) . . ?
N111 C118 H118 111.6 . . ?
C114 C118 H118 111.6 . . ?
N117 C118 N111 115.3(2) . . ?
N117 C118 C114 103.3(2) . . ?
N117 C118 H118 111.6 . . ?
N51 C121 H12A 108.7 . . ?
N51 C121 H12B 108.7 . . ?
N113 C121 N51 114.4(2) . . ?
N113 C121 H12A 108.7 . . ?
N113 C121 H12B 108.7 . . ?
H12A C121 H12B 107.6 . . ?
N57 C122 H12C 108.8 . . ?
N57 C122 H12D 108.8 . . ?
N115 C122 N57 114.0(2) . . ?
N115 C122 H12C 108.8 . . ?
N115 C122 H12D 108.8 . . ?
H12C C122 H12D 107.6 . . ?
F202 P201 F203 92.8(2) . . ?
F202 P201 F204 178.99(17) . . ?
F202 P201 F205 90.8(2) . . ?
F202 P201 F206 90.36(14) . . ?
F202 P201 F207 91.29(16) . . ?
F203 P201 F204 87.4(2) . . ?
F203 P201 F205 175.9(2) . . ?
F203 P201 F206 90.55(13) . . ?
F203 P201 F207 92.36(16) . . ?
F204 P201 F205 88.9(2) . . ?
F204 P201 F206 88.64(15) . . ?
F205 P201 F206 87.58(15) . . ?
F207 P201 F204 89.69(17) . . ?
F207 P201 F205 89.39(17) . . ?
F207 P201 F206 176.57(16) . . ?
F212 P211 F213 89.7(3) . . ?
F214 P211 F212 175.3(2) . . ?
F214 P211 F213 85.7(3) . . ?
F214 P211 F216 90.6(2) . . ?
F214 P211 F217 90.4(3) . . ?
F215 P211 F212 90.3(2) . . ?
F215 P211 F213 179.8(3) . . ?
F215 P211 F214 94.3(3) . . ?
F215 P211 F216 90.3(2) . . ?
F215 P211 F217 92.81(19) . . ?
F216 P211 F212 88.6(2) . . ?
F216 P211 F213 89.5(2) . . ?
F216 P211 F217 176.6(3) . . ?
F217 P211 F212 90.2(2) . . ?
F217 P211 F213 87.41(18) . . ?
F223 P221 F222 90.0 . . ?
F223 P221 F225 179.96(5) . . ?
F223 P221 F226 90.0 . . ?
F223 P221 F227 90.0 . . ?
F224 P221 F222 180.0 . . ?
F224 P221 F223 90.0 . . ?
F224 P221 F225 90.0 . . ?
F224 P221 F226 90.0 . . ?
F224 P221 F227 90.0 . . ?
F225 P221 F222 90.0 . . ?
F226 P221 F222 90.0 . . ?
F226 P221 F225 90.0 . . ?
F227 P221 F222 90.0 . . ?
F227 P221 F225 90.0 . . ?
F227 P221 F226 180.0 . . ?
N301 C302 C303 179.1(5) . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30B 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
N311 C312 C313 175.3(9) . . ?
C312 C313 H31A 109.5 . . ?
C312 C313 H31B 109.5 . . ?
C312 C313 H31C 109.5 . . ?
H31A C313 H31B 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C322 C321 C327 120.2(5) . . ?
C326 C321 C322 118.8(4) . . ?
C326 C321 C327 121.0(4) . . ?
C321 C322 H322 120.0 . . ?
C323 C322 C321 119.9(5) . . ?
C323 C322 H322 120.0 . . ?
C322 C323 H323 120.0 . . ?
C322 C323 C324 120.0(5) . . ?
C324 C323 H323 120.0 . . ?
C323 C324 H324 119.3 . . ?
C323 C324 C325 121.4(5) . . ?
C325 C324 H324 119.3 . . ?
C324 C325 H325 121.0 . . ?
C326 C325 C324 118.0(5) . . ?
C326 C325 H325 121.0 . . ?
C321 C326 H326 119.1 . . ?
C325 C326 C321 121.8(4) . . ?
C325 C326 H326 119.1 . . ?
C321 C327 H32A 109.5 . . ?
C321 C327 H32B 109.5 . . ?
C321 C327 H32C 109.5 . . ?
H32A C327 H32B 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.570(9) . ?
C2 H2 1.0000 . ?
C2 C3 1.517(8) . ?
C2 C4 1.542(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N5 1.508(5) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C6 1.439(5) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C7 1.564(8) . ?
C6 C7A 1.440(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(8) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.449(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(7) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9 1.600(8) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C10 1.495(5) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.510(5) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 N12 1.478(4) . ?
N12 H12E 0.9100 . ?
N12 H12F 0.9100 . ?
N12 C13 1.497(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(5) . ?
C14 C15 1.533(5) . ?
C14 C16 1.537(5) . ?
C14 C17 1.539(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C18 1.531(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C20 1.553(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C22 1.521(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(7) . ?
C18 C23 1.496(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.481(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.548(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N51 C52 1.376(3) . ?
N51 C58 1.442(4) . ?
N51 C121 1.447(3) . ?
C52 N53 1.361(4) . ?
C52 O59 1.215(3) . ?
N53 C54 1.451(3) . ?
N53 C61 1.444(3) . ?
C54 H54 1.0000 . ?
C54 N55 1.451(4) . ?
C54 C58 1.564(3) . ?
N55 C56 1.372(3) . ?
N55 C62 1.450(3) . ?
C56 N57 1.372(4) . ?
C56 O60 1.217(3) . ?
N57 C58 1.449(3) . ?
N57 C122 1.447(3) . ?
C58 H58 1.0000 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 N63 1.452(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 N69 1.442(3) . ?
N63 C64 1.365(3) . ?
N63 C70 1.452(4) . ?
C64 N65 1.370(4) . ?
C64 O71 1.226(3) . ?
N65 C66 1.440(3) . ?
N65 C73 1.443(3) . ?
C66 H66 1.0000 . ?
C66 N67 1.449(3) . ?
C66 C70 1.559(3) . ?
N67 C68 1.373(3) . ?
N67 C74 1.452(3) . ?
C68 N69 1.376(3) . ?
C68 O72 1.215(3) . ?
N69 C70 1.445(3) . ?
C70 H70 1.0000 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 N75 1.452(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 N81 1.445(3) . ?
N75 C76 1.368(4) . ?
N75 C82 1.453(4) . ?
C76 N77 1.369(4) . ?
C76 O83 1.209(4) . ?
N77 C78 1.439(4) . ?
N77 C85 1.453(3) . ?
C78 H78 1.0000 . ?
C78 N79 1.456(3) . ?
C78 C82 1.557(3) . ?
N79 C80 1.361(3) . ?
N79 C86 1.443(3) . ?
C80 N81 1.377(3) . ?
C80 O84 1.223(3) . ?
N81 C82 1.451(3) . ?
C82 H82 1.0000 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 N87 1.447(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 N93 1.449(4) . ?
N87 C88 1.368(4) . ?
N87 C94 1.438(4) . ?
C88 N89 1.384(3) . ?
C88 O95 1.208(4) . ?
N89 C90 1.440(4) . ?
N89 C97 1.458(4) . ?
C90 H90 1.0000 . ?
C90 N91 1.449(4) . ?
C90 C94 1.566(4) . ?
N91 C92 1.363(4) . ?
N91 C98 1.449(3) . ?
C92 N93 1.368(3) . ?
C92 O96 1.214(3) . ?
N93 C94 1.448(4) . ?
C94 H94 1.0000 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 N99 1.444(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 N105 1.442(4) . ?
N99 C100 1.374(4) . ?
N99 C106 1.446(3) . ?
C100 N101 1.380(3) . ?
C100 O107 1.207(3) . ?
N101 C102 1.449(3) . ?
N101 C109 1.449(4) . ?
C102 H102 1.0000 . ?
C102 N103 1.450(4) . ?
C102 C106 1.553(4) . ?
N103 C104 1.375(4) . ?
N103 C110 1.444(3) . ?
C104 N105 1.378(3) . ?
C104 O108 1.219(3) . ?
N105 C106 1.449(4) . ?
C106 H106 1.0000 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 N111 1.451(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 N117 1.448(3) . ?
N111 C112 1.372(3) . ?
N111 C118 1.451(3) . ?
C112 N113 1.374(3) . ?
C112 O119 1.220(3) . ?
N113 C114 1.446(3) . ?
N113 C121 1.444(3) . ?
C114 H114 1.0000 . ?
C114 N115 1.437(4) . ?
C114 C118 1.563(3) . ?
N115 C116 1.380(3) . ?
N115 C122 1.444(3) . ?
C116 N117 1.376(4) . ?
C116 O120 1.209(3) . ?
N117 C118 1.440(4) . ?
C118 H118 1.0000 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
P201 F202 1.562(3) . ?
P201 F203 1.575(3) . ?
P201 F204 1.592(3) . ?
P201 F205 1.592(3) . ?
P201 F206 1.594(2) . ?
P201 F207 1.576(2) . ?
P211 F212 1.586(4) . ?
P211 F213 1.608(3) . ?
P211 F214 1.571(4) . ?
P211 F215 1.555(3) . ?
P211 F216 1.580(3) . ?
P211 F217 1.585(3) . ?
P221 F222 1.6284 . ?
P221 F223 1.6268 . ?
P221 F224 1.6255 . ?
P221 F225 1.6282 . ?
P221 F226 1.6275 . ?
P221 F227 1.6271 . ?
N301 C302 1.137(5) . ?
C302 C303 1.457(5) . ?
C303 H30A 0.9800 . ?
C303 H30B 0.9800 . ?
C303 H30C 0.9800 . ?
N311 C312 1.180(8) . ?
C312 C313 1.454(9) . ?
C313 H31A 0.9800 . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C321 C322 1.396(6) . ?
C321 C326 1.385(6) . ?
C321 C327 1.498(6) . ?
C322 H322 0.9500 . ?
C322 C323 1.354(8) . ?
C323 H323 0.9500 . ?
C323 C324 1.375(8) . ?
C324 H324 0.9500 . ?
C324 C325 1.385(7) . ?
C325 H325 0.9500 . ?
C325 C326 1.358(6) . ?
C326 H326 0.9500 . ?
C327 H32A 0.9800 . ?
C327 H32B 0.9800 . ?
C327 H32C 0.9800 . ?
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
0.6443 -14.9569 -7.8207 -0.0251 -0.9996 -0.0091
-0.6443 14.9569 7.8207 0.0251 0.9996 0.0091
0.4546 -0.2158 17.7133 -0.3610 0.4253 0.8299
-0.2316 -0.0560 -17.7381 0.3754 -0.4421 -0.8146
-9.4401 -2.3605 7.5355 -0.9896 0.1294 -0.0623
7.2221 4.3829 -12.2637 0.9456 -0.1225 -0.3014
5.7279 5.1865 -14.0397 0.8751 -0.1128 -0.4707
9.9802 1.0747 6.0370 0.7100 0.1352 0.7310
6.9709 9.1402 -9.9156 0.9528 0.1923 -0.3071
-0.0169 9.0930 -14.9368 0.4854 0.1157 -0.8697
3.9768 9.1250 -12.9242 0.7717 0.1385 -0.5871
-1.0462 16.0204 -3.9037 0.2712 0.7681 -0.5645
0.9517 11.9459 12.0699 0.0116 0.9325 0.3419
-3.0476 15.9690 1.0867 -0.0067 0.9039 -0.4332
1.9448 16.0120 3.1027 0.3625 0.9201 -0.1027
-8.0162 5.8621 9.0041 -0.7655 0.5957 -0.1002
-3.9917 -5.1408 15.9469 -0.7730 0.1500 0.6397
-0.0365 14.0659 -9.9091 0.4557 0.5070 -0.7473
7.0166 -4.8548 -11.9998 0.7665 -0.6089 -0.1049
0.9452 15.9951 4.0987 0.2573 0.9512 -0.1052
-9.0103 4.8624 6.9957 -0.8199 0.4995 -0.2181
