#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:47:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293821 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/65/7716507.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_7716507
loop_
_publ_author_name
'Beckmann, J. Louis'
'Tiessen, Natalia'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Hoge, Berthold'
'Mitzel, Norbert W.'
_publ_section_title
;
 Polydentate chalcogen bonding: anion trapping with a water-stable host
 compound carrying Se-CF₃ functions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12234
_journal_page_last               12239
_journal_paper_doi               10.1039/d4dt01730g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'0.765(Br), C40 H16 F12 Se4, C40 H100 N13 P4, 0.235(OH)'
_chemical_formula_sum            'C80 H116 Br0.76 F12 N13 O0.24 P4 Se4'
_chemical_formula_weight         1992.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-02
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.3453(13)
_cell_angle_beta                 100.6199(16)
_cell_angle_gamma                92.8667(11)
_cell_formula_units_Z            2
_cell_length_a                   10.76527(16)
_cell_length_b                   19.8662(2)
_cell_length_c                   21.4344(5)
_cell_measurement_reflns_used    44390
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4160
_cell_measurement_theta_min      3.0170
_cell_volume                     4499.37(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -6.00   1.00    8.00    --  -38.50 125.00   0.00   62
  2  ω    -56.00 -29.00   1.00    8.00    --  -38.50  38.00-180.00   27
  3  ω    -59.00  33.00   1.00    8.00    --  -38.50  38.00 -90.00   92
  4  ω   -107.00  -7.00   1.00    8.00    --  -38.50 -19.00-150.00  100
  5  ω    -44.00  -6.00   1.00    8.00    --  -38.50 125.00 -60.00   38
  6  ω    -15.00  33.00   1.00    8.00    --  -38.50  38.00-180.00   48
  7  ω     11.00  40.00   1.00    8.00    --   42.70  81.00 -41.55   29
  8  ω     71.00  98.00   1.00    8.00    --   42.70  38.00  90.00   27
  9  ω     18.00  71.00   1.00    8.00    --   42.70  57.00  30.00   53
 10  ω     22.00  69.00   1.00    8.00    --   42.70  38.00   0.00   47
 11  ω     11.00  41.00   1.00    8.00    --   42.70  82.00  53.85   30
 12  ω     15.00 112.00   1.00    8.00    --   42.70  67.00 160.64   97
 13  ω     12.00  37.00   1.00    8.00    --   42.70  79.00 156.86   25
 14  ω     74.00 102.00   1.00    8.00    --   42.70  57.00  30.00   28
 15  ω     22.00  60.00   1.00    8.00    --   42.70  38.00  90.00   38
 16  ω     17.00  93.00   1.00    8.00    --   42.70  68.00-133.79   76
 17  ω      9.00  80.00   1.00    8.00    --   42.70 -99.00 120.00   71
 18  ω     19.00 105.00   1.00    8.00    --   42.70  57.00 120.00   86
 19  ω      6.00  78.00   1.00    8.00    --   42.70 -99.00 -60.00   72
 20  ω     14.00  41.00   1.00    8.00    --   42.70  80.00-136.16   27
 21  ω     13.00  42.00   1.00    8.00    --   42.70  78.00 -66.39   29
 22  ω     87.00 176.00   1.00   32.00    --  111.00  50.00 151.44   89
 23  ω     87.00 114.00   1.00   32.00    --  111.00  53.00 -42.76   27
 24  ω     85.00 112.00   1.00   32.00    --  111.00  59.00 -86.23   27
 25  ω    126.00 176.00   1.00   32.00    --  111.00 125.00  30.00   50
 26  ω     38.00 107.00   1.00   32.00    --  111.00-104.00-137.86   69
 27  ω     89.00 118.00   1.00   32.00    --  111.00  45.00   0.00   29
 28  ω     89.00 139.00   1.00   32.00    --  111.00  45.00 -60.00   50
 29  ω     85.00 111.00   1.00   32.00    --  111.00  61.00 150.00   26
 30  ω     43.00 113.00   1.00   32.00    --  111.00-125.00   0.00   70
 31  ω    134.00 177.00   1.00   32.00    --  111.00  57.00 -33.99   43
 32  ω     39.00 109.00   1.00   32.00    --  111.00-108.00  47.18   70
 33  ω     85.00 116.00   1.00   32.00    --  111.00  61.00-180.00   31
 34  ω    112.00 178.00   1.00   32.00    --  111.00  66.00  67.19   66
 35  ω     86.00 112.00   1.00   32.00    --  111.00  57.00 -33.99   26
 36  ω     86.00 113.00   1.00   32.00    --  111.00  57.00 -90.71   27
 37  ω     84.00 111.00   1.00   32.00    --  111.00  66.00  67.19   27
 38  ω     86.00 113.00   1.00   32.00    --  111.00  56.00  57.86   27
 39  ω     86.00 114.00   1.00   32.00    --  111.00  56.00-112.91   28
 40  ω    127.00 164.00   1.00   32.00    --  111.00  61.00   0.00   37
 41  ω     85.00 124.00   1.00   32.00    --  111.00  61.00   0.00   39
 42  ω     86.00 141.00   1.00   32.00    --  111.00  59.00 102.18   55
 43  ω     85.00 177.00   1.00   32.00    --  111.00  61.00  30.00   92
 44  ω     89.00 174.00   1.00   32.00    --  111.00  45.00 -90.00   85
 45  ω     85.00 112.00   1.00   32.00    --  111.00  61.00  90.00   27
 46  ω     85.00 162.00   1.00   32.00    --  111.00  61.00 120.00   77
 47  ω     85.00 112.00   1.00   32.00    --  111.00  59.00  81.44   27
 48  ω     85.00 112.00   1.00   32.00    --  111.00  61.00-150.00   27
 49  ω     87.00 116.00   1.00   32.00    --  111.00  54.00-121.47   29
 50  ω     83.00 164.00   1.00   32.00    --  111.00  67.00  12.23   81
 51  ω    107.00 135.00   1.00   32.00    --  111.00 -61.00 120.00   28
 52  ω     85.00 112.00   1.00   32.00    --  111.00  61.00 -30.00   27
 53  ω     85.00 178.00   1.00   32.00    --  111.00  61.00 -60.00   93
 54  ω     89.00 115.00   1.00   32.00    --  111.00  45.00  60.00   26
 55  ω     50.00  85.00   1.00   32.00    --  111.00 -61.00 120.00   35
 56  ω     85.00 112.00   1.00   32.00    --  111.00  61.00  60.00   27
 57  ω    121.00 178.00   1.00   32.00    --  111.00  65.00-142.99   57
 58  ω     43.00 113.00   1.00   32.00    --  111.00-125.00  30.00   70
 59  ω     84.00 110.00   1.00   32.00    --  111.00  65.00-142.99   26
 60  ω     32.00 105.00   1.00   32.00    --  111.00 -94.00 150.00   73
 61  ω     86.00 112.00   1.00   32.00    --  111.00  57.00-151.32   26
 62  ω     43.00 113.00   1.00   32.00    --  111.00-125.00 150.00   70
 63  ω     40.00  77.00   1.00   32.00    --  111.00 -77.00  60.00   37
 64  ω     84.00 110.00   1.00   32.00    --  111.00  65.00 164.49   26
 65  ω     85.00 112.00   1.00   32.00    --  111.00  59.00 -64.41   27
 66  ω     85.00 112.00   1.00   32.00    --  111.00  60.00 158.07   27
 67  ω     83.00 177.00   1.00   32.00    --  111.00  67.00-176.95   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0916131000
_diffrn_orient_matrix_UB_12      0.0576754000
_diffrn_orient_matrix_UB_13      -0.0047395000
_diffrn_orient_matrix_UB_21      0.1059405000
_diffrn_orient_matrix_UB_22      0.0500588000
_diffrn_orient_matrix_UB_23      -0.0129519000
_diffrn_orient_matrix_UB_31      -0.0404986000
_diffrn_orient_matrix_UB_32      -0.0140611000
_diffrn_orient_matrix_UB_33      -0.0718226000
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65505
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.365
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
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    1.470
_exptl_crystal_description       needle
_exptl_crystal_F_000             2039
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         20805
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0554
_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)+(0.1171P)²+6.0069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19036
_reflns_number_total             20805
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.8285° 
around [0.00 0.00 1.00] (reciprocal) or [0.35 0.02 0.94] (direct)
;
_cod_data_source_file            d4dt01730g2.cif
_cod_data_source_block           '[2xBr][7xH]'
_cod_depositor_comments
'Adding full bibliography for 7716503--7716512.cif.'
_cod_original_cell_volume        4499.36(13)
_cod_database_code               7716507
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C82H115BrF12N12P4Se4
_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   0.883
_shelx_estimated_absorpt_t_min   0.433
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6131(9)
 0.3869(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H77C,H77D,H1} of C77B, All C(H,H) groups
 At 1.5 times of:
  {H80D,H80E,H80F} of C80B, {H46A,H46B,H46C} of C46, {H60A,H60B,H60C} of C60,
  {H52A,H52B,H52C} of C52, {H54A,H54B,H54C} of C54, {H50A,H50B,H50C} of C50,
  {H58A,H58B,H58C} of C58, {H62A,H62B,H62C} of C62, {H48A,H48B,H48C} of C48,
  {H56A,H56B,H56C} of C56, {H64A,H64B,H64C} of C64, {H42A,H42B,H42C} of C42,
  {H43A,H43B,H43C} of C43, {H44A,H44B,H44C} of C44, {H66A,H66B,H66C} of C66,
  {H68A,H68B,H68C} of C68, {H76A,H76B,H76C} of C76, {H78A,H78B,H78C} of C78,
  {H70A,H70B,H70C} of C70, {H72A,H72B,H72C} of C72, {H78D,H78E,H78F} of C78B,
  {H74A,H74B,H74C} of C74, {H80A,H80B,H80C} of C80
3. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 N13-C80 \\sim N13-C80B
 with sigma of 0.04
 N13-C79 \\sim N13-C79B
 with sigma of 0.02
 C80-C79 \\sim C80B-C79B
 with sigma of 0.02
 C78B-C77B \\sim C78-C77
 with sigma of 0.02
 N13-C77 \\sim N13-C77B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C79 \\sim C79B \\sim C80 \\sim C80B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Br1 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
5. Others
 Sof(C79B)=Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(1)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(1)
 Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Sof(O1)=1-FVAR(3)
 Sof(Br1)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,
 H53B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B),
 C63(H63A,H63B), C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B),
  C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B), C77B(H77C,H77D), C79(H79A,
 H79B), C79B(H79C,H79D)
6.c Me refined with riding coordinates:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C78B(H78D,H78E,H78F), C80(H80A,H80B,H80C),
 C80B(H80D,H80E,H80F)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C30(H30), C31(H31), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.638
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br -0.17127(10) 0.75285(4) 0.22685(4) 0.0233(3) Uani 0.766(5) 1 d . U P A 1
Se1 Se -0.11328(5) 0.65187(3) 0.34159(3) 0.02577(13) Uani 1 1 d . . . . .
Se2 Se -0.25205(5) 0.62228(3) 0.13242(3) 0.02352(12) Uani 1 1 d . . . . .
Se3 Se -0.22363(5) 0.89068(3) 0.15604(3) 0.02332(12) Uani 1 1 d . . . . .
Se4 Se -0.09285(5) 0.85316(3) 0.35083(3) 0.02641(13) Uani 1 1 d . . . . .
F1 F -0.2015(4) 0.5908(2) 0.43681(19) 0.0425(9) Uani 1 1 d . . . . .
F2 F 0.0004(5) 0.6092(3) 0.4621(2) 0.0581(13) Uani 1 1 d . . . . .
F3 F -0.0762(4) 0.5271(2) 0.4002(2) 0.0456(10) Uani 1 1 d . . . . .
F4 F -0.2206(5) 0.4998(2) 0.0751(3) 0.0646(15) Uani 1 1 d . . . . .
F5 F -0.2959(5) 0.5720(3) 0.00871(19) 0.0624(14) Uani 1 1 d . . . . .
F6 F -0.4121(4) 0.5259(3) 0.0688(2) 0.0538(12) Uani 1 1 d . . . . .
F7 F -0.1972(5) 0.9931(2) 0.0690(2) 0.0476(10) Uani 1 1 d . . . . .
F8 F -0.3677(4) 0.9929(2) 0.1070(3) 0.0522(11) Uani 1 1 d . . . . .
F9 F -0.1917(4) 1.03017(19) 0.1626(2) 0.0439(9) Uani 1 1 d . . . . .
F10 F -0.0103(5) 0.9785(2) 0.4059(3) 0.0632(14) Uani 1 1 d . . . . .
F11 F -0.1579(4) 0.9262(2) 0.4440(2) 0.0494(10) Uani 1 1 d . . . . .
F12 F 0.0355(5) 0.8988(3) 0.4697(2) 0.0726(17) Uani 1 1 d . . . . .
C1 C 0.2862(5) 0.6685(2) 0.3129(2) 0.0193(9) Uani 1 1 d . . . . .
C2 C 0.3131(4) 0.6931(2) 0.2553(2) 0.0163(8) Uani 1 1 d . . . . .
C3 C 0.2137(4) 0.7192(2) 0.2032(2) 0.0164(9) Uani 1 1 d . . . . .
H3 H 0.128352 0.702300 0.210287 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2355(4) 0.6902(2) 0.1409(2) 0.0174(9) Uani 1 1 d . . . . .
C5 C 0.1408(5) 0.6574(2) 0.0959(2) 0.0193(9) Uani 1 1 d . . . . .
C6 C 0.1698(5) 0.6306(3) 0.0392(2) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.105247 0.608155 0.008884 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2923(5) 0.6371(3) 0.0283(2) 0.0240(10) Uani 1 1 d . . . . .
H7 H 0.311261 0.620267 -0.010247 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3891(5) 0.6684(3) 0.0737(2) 0.0209(9) Uani 1 1 d . . . . .
H8 H 0.473352 0.672226 0.066117 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3612(4) 0.6938(2) 0.1296(2) 0.0173(9) Uani 1 1 d . . . . .
C10 C 0.4622(5) 0.7240(2) 0.1822(2) 0.0186(9) Uani 1 1 d . . . . .
H10 H 0.546012 0.708981 0.175346 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4377(5) 0.6958(2) 0.2452(2) 0.0177(9) Uani 1 1 d . . . . .
C12 C 0.5374(5) 0.6769(2) 0.2922(3) 0.0223(10) Uani 1 1 d . . . . .
H12 H 0.621937 0.679456 0.284919 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5102(5) 0.6541(3) 0.3499(3) 0.0244(10) Uani 1 1 d . . . . .
H13 H 0.576987 0.641525 0.382438 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3868(5) 0.6498(2) 0.3602(2) 0.0226(10) Uani 1 1 d . . . . .
H14 H 0.369901 0.634005 0.399734 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1584(5) 0.6612(2) 0.3239(2) 0.0229(10) Uani 1 1 d . . . . .
C16 C 0.0537(5) 0.6538(3) 0.3334(3) 0.0241(10) Uani 1 1 d . . . . .
C17 C 0.0130(5) 0.6479(2) 0.1076(2) 0.0194(9) Uani 1 1 d . . . . .
C18 C -0.0902(5) 0.6372(3) 0.1169(2) 0.0225(10) Uani 1 1 d . . . . .
C19 C 0.1508(5) 0.8644(2) 0.1012(2) 0.0179(9) Uani 1 1 d . . . . .
C20 C 0.2429(5) 0.8319(2) 0.1436(2) 0.0173(9) Uani 1 1 d . . . . .
C21 C 0.2198(4) 0.8010(2) 0.2051(2) 0.0171(9) Uani 1 1 d . . . . .
H21 H 0.137026 0.815971 0.213464 0.021 Uiso 1 1 calc R U . . .
C22 C 0.3238(5) 0.8297(2) 0.2574(2) 0.0173(9) Uani 1 1 d . . . . .
C23 C 0.3016(5) 0.8543(2) 0.3155(2) 0.0197(9) Uani 1 1 d . . . . .
C24 C 0.4043(6) 0.8818(3) 0.3606(2) 0.0258(11) Uani 1 1 d . . . . .
H24 H 0.389321 0.899203 0.399786 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5244(5) 0.8836(3) 0.3488(2) 0.0238(10) Uani 1 1 d . . . . .
H25 H 0.592288 0.901970 0.379918 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5487(5) 0.8586(2) 0.2909(2) 0.0213(9) Uani 1 1 d . . . . .
H26 H 0.632513 0.860058 0.282611 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4483(5) 0.8319(2) 0.2461(2) 0.0166(9) Uani 1 1 d . . . . .
C28 C 0.4675(5) 0.8042(2) 0.1828(2) 0.0193(9) Uani 1 1 d . . . . .
H28 H 0.552476 0.820978 0.175240 0.023 Uiso 1 1 calc R U . . .
C29 C 0.3668(4) 0.8324(2) 0.1323(2) 0.0175(9) Uani 1 1 d . . . . .
C30 C 0.3966(5) 0.8621(3) 0.0774(2) 0.0210(9) Uani 1 1 d . . . . .
H30 H 0.480642 0.861848 0.069716 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3043(5) 0.8916(3) 0.0345(2) 0.0243(10) Uani 1 1 d . . . . .
H31 H 0.324396 0.910116 -0.003337 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1821(5) 0.8943(3) 0.0465(2) 0.0219(10) Uani 1 1 d . . . . .
H32 H 0.119787 0.916384 0.017710 0.026 Uiso 1 1 calc R U . . .
C33 C 0.0273(5) 0.8709(2) 0.1157(2) 0.0182(9) Uani 1 1 d . . . . .
C34 C -0.0723(5) 0.8804(2) 0.1318(3) 0.0212(9) Uani 1 1 d . . . . .
C35 C 0.1756(5) 0.8538(2) 0.3283(2) 0.0233(10) Uani 1 1 d . . . . .
C36 C 0.0704(5) 0.8527(3) 0.3382(3) 0.0243(10) Uani 1 1 d . . . . .
C37 C -0.0942(6) 0.5905(3) 0.4148(3) 0.0335(13) Uani 1 1 d . . . . .
C38 C -0.2957(6) 0.5501(3) 0.0676(3) 0.0316(12) Uani 1 1 d . . . . .
C39 C -0.2455(5) 0.9823(3) 0.1211(3) 0.0269(11) Uani 1 1 d . . . . .
C40 C -0.0516(7) 0.9176(3) 0.4231(3) 0.0367(13) Uani 1 1 d . . . . .
P1 P 0.59258(11) 0.73069(6) 0.73638(6) 0.0155(2) Uani 1 1 d . . . . .
P2 P 0.72587(11) 0.60574(6) 0.71583(6) 0.0160(2) Uani 1 1 d . . . . .
P3 P 0.77185(12) 0.82989(6) 0.82789(6) 0.0168(2) Uani 1 1 d . . . . .
P4 P 0.47523(13) 0.80034(6) 0.61508(6) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.4997(4) 0.6844(2) 0.7752(3) 0.0261(10) Uani 1 1 d D . . . .
N2 N 0.6726(4) 0.6774(2) 0.7069(2) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.6776(4) 0.7812(2) 0.7845(2) 0.0229(9) Uani 1 1 d . . . . .
N4 N 0.5064(5) 0.7730(2) 0.6832(2) 0.0278(10) Uani 1 1 d . . . . .
N5 N 0.6166(4) 0.5472(2) 0.7292(2) 0.0211(8) Uani 1 1 d . . . . .
N6 N 0.8436(4) 0.5969(2) 0.7756(2) 0.0201(8) Uani 1 1 d . . . . .
N7 N 0.7709(5) 0.5869(2) 0.6487(2) 0.0238(9) Uani 1 1 d . . . . .
N8 N 0.9183(4) 0.8047(2) 0.8343(2) 0.0205(8) Uani 1 1 d . . . . .
N9 N 0.7460(5) 0.8324(2) 0.9019(2) 0.0243(9) Uani 1 1 d . . . . .
N10 N 0.7672(4) 0.9071(2) 0.7993(2) 0.0202(8) Uani 1 1 d . . . . .
N11 N 0.6021(5) 0.8119(2) 0.5818(2) 0.0259(9) Uani 1 1 d . . . . .
N12 N 0.4044(5) 0.8725(2) 0.6140(3) 0.0335(11) Uani 1 1 d . . . . .
N13 N 0.3720(5) 0.7494(2) 0.5681(2) 0.0277(10) Uani 1 1 d D . . . .
C41 C 0.3823(6) 0.7020(3) 0.7956(3) 0.0318(13) Uani 1 1 d . . . . .
C42 C 0.2693(6) 0.6921(3) 0.7423(4) 0.0424(16) Uani 1 1 d . . . . .
H42A H 0.192679 0.704231 0.757388 0.064 Uiso 1 1 calc R U . . .
H42B H 0.281604 0.720894 0.706725 0.064 Uiso 1 1 calc R U . . .
H42C H 0.260338 0.644811 0.728181 0.064 Uiso 1 1 calc R U . . .
C43 C 0.3928(6) 0.7755(3) 0.8195(3) 0.0305(12) Uani 1 1 d . . . . .
H43A H 0.313913 0.786547 0.832886 0.046 Uiso 1 1 calc R U . . .
H43B H 0.463296 0.781450 0.855519 0.046 Uiso 1 1 calc R U . . .
H43C H 0.408013 0.805511 0.785198 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3653(7) 0.6553(4) 0.8500(4) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.287576 0.665350 0.865134 0.074 Uiso 1 1 calc R U . . .
H44B H 0.359456 0.608297 0.835080 0.074 Uiso 1 1 calc R U . . .
H44C H 0.437929 0.662155 0.884874 0.074 Uiso 1 1 calc R U . . .
C45 C 0.5078(6) 0.5366(3) 0.6768(3) 0.0379(15) Uani 1 1 d . . . . .
H45A H 0.529254 0.502918 0.646749 0.045 Uiso 1 1 calc R U . . .
H45B H 0.494333 0.579419 0.653819 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3854(6) 0.5130(3) 0.6963(5) 0.055(2) Uani 1 1 d . . . . .
H46A H 0.318753 0.507296 0.658548 0.082 Uiso 1 1 calc R U . . .
H46B H 0.396529 0.469793 0.718010 0.082 Uiso 1 1 calc R U . . .
H46C H 0.361528 0.546469 0.725097 0.082 Uiso 1 1 calc R U . . .
C47 C 0.6468(5) 0.4881(2) 0.7691(3) 0.0222(10) Uani 1 1 d . . . . .
H47A H 0.739851 0.487146 0.781845 0.027 Uiso 1 1 calc R U . . .
H47B H 0.616821 0.446778 0.743566 0.027 Uiso 1 1 calc R U . . .
C48 C 0.5883(8) 0.4873(3) 0.8283(3) 0.0419(16) Uani 1 1 d . . . . .
H48A H 0.612053 0.446763 0.852640 0.063 Uiso 1 1 calc R U . . .
H48B H 0.619083 0.527424 0.854473 0.063 Uiso 1 1 calc R U . . .
H48C H 0.495926 0.487014 0.816154 0.063 Uiso 1 1 calc R U . . .
C49 C 0.8284(6) 0.6243(3) 0.8375(3) 0.0266(11) Uani 1 1 d . . . . .
H49A H 0.737021 0.628260 0.837233 0.032 Uiso 1 1 calc R U . . .
H49B H 0.869214 0.670226 0.842970 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8839(7) 0.5823(3) 0.8947(3) 0.0395(15) Uani 1 1 d . . . . .
H50A H 0.869711 0.604029 0.933790 0.059 Uiso 1 1 calc R U . . .
H50B H 0.842527 0.537025 0.890593 0.059 Uiso 1 1 calc R U . . .
H50C H 0.974983 0.579073 0.896342 0.059 Uiso 1 1 calc R U . . .
C51 C 0.9751(5) 0.5853(3) 0.7684(3) 0.0304(12) Uani 1 1 d . . . . .
H51A H 1.033162 0.616295 0.797936 0.036 Uiso 1 1 calc R U . . .
H51B H 0.984573 0.597330 0.724717 0.036 Uiso 1 1 calc R U . . .
C52 C 1.0163(6) 0.5138(3) 0.7808(4) 0.0401(15) Uani 1 1 d . . . . .
H52A H 1.104039 0.510949 0.774948 0.060 Uiso 1 1 calc R U . . .
H52B H 1.009997 0.501624 0.824383 0.060 Uiso 1 1 calc R U . . .
H52C H 0.961294 0.482615 0.750993 0.060 Uiso 1 1 calc R U . . .
C53 C 0.8060(6) 0.5181(3) 0.6361(3) 0.0293(12) Uani 1 1 d . . . . .
H53A H 0.774105 0.486912 0.666117 0.035 Uiso 1 1 calc R U . . .
H53B H 0.899369 0.516934 0.643933 0.035 Uiso 1 1 calc R U . . .
C54 C 0.7535(8) 0.4939(3) 0.5687(3) 0.0427(17) Uani 1 1 d . . . . .
H54A H 0.779442 0.448009 0.562883 0.064 Uiso 1 1 calc R U . . .
H54B H 0.660858 0.493927 0.560963 0.064 Uiso 1 1 calc R U . . .
H54C H 0.786158 0.523958 0.538773 0.064 Uiso 1 1 calc R U . . .
C55 C 0.8006(8) 0.6394(3) 0.6048(3) 0.0409(17) Uani 1 1 d . . . . .
H55A H 0.755488 0.680023 0.612464 0.049 Uiso 1 1 calc R U . . .
H55B H 0.765996 0.623411 0.560895 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9363(10) 0.6598(4) 0.6085(5) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.944483 0.694850 0.577307 0.094 Uiso 1 1 calc R U . . .
H56B H 0.971712 0.677463 0.651225 0.094 Uiso 1 1 calc R U . . .
H56C H 0.982257 0.620653 0.599476 0.094 Uiso 1 1 calc R U . . .
C57 C 0.9573(5) 0.7776(3) 0.7780(3) 0.0252(10) Uani 1 1 d . . . . .
H57A H 0.880754 0.760703 0.747973 0.030 Uiso 1 1 calc R U . . .
H57B H 1.009606 0.738594 0.790605 0.030 Uiso 1 1 calc R U . . .
C58 C 1.0317(6) 0.8273(3) 0.7437(3) 0.0308(12) Uani 1 1 d . . . . .
H58A H 1.053934 0.804986 0.706638 0.046 Uiso 1 1 calc R U . . .
H58B H 0.980079 0.865590 0.729758 0.046 Uiso 1 1 calc R U . . .
H58C H 1.109194 0.843436 0.772478 0.046 Uiso 1 1 calc R U . . .
C59 C 1.0205(5) 0.8204(3) 0.8893(3) 0.0285(11) Uani 1 1 d . . . . .
H59A H 0.985546 0.845596 0.921530 0.034 Uiso 1 1 calc R U . . .
H59B H 1.086421 0.850134 0.875313 0.034 Uiso 1 1 calc R U . . .
C60 C 1.0810(6) 0.7587(3) 0.9195(3) 0.0357(13) Uani 1 1 d . . . . .
H60A H 1.147708 0.772549 0.955508 0.053 Uiso 1 1 calc R U . . .
H60B H 1.016766 0.729547 0.934435 0.053 Uiso 1 1 calc R U . . .
H60C H 1.117730 0.734090 0.888177 0.053 Uiso 1 1 calc R U . . .
C61 C 0.7266(6) 0.7676(3) 0.9323(3) 0.0297(12) Uani 1 1 d . . . . .
H61A H 0.753060 0.731172 0.906650 0.036 Uiso 1 1 calc R U . . .
H61B H 0.635092 0.759437 0.932255 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7977(8) 0.7635(4) 0.9994(3) 0.0432(16) Uani 1 1 d . . . . .
H62A H 0.780133 0.719082 1.016421 0.065 Uiso 1 1 calc R U . . .
H62B H 0.888654 0.770239 0.999904 0.065 Uiso 1 1 calc R U . . .
H62C H 0.770519 0.798544 1.025545 0.065 Uiso 1 1 calc R U . . .
C63 C 0.7292(6) 0.8931(3) 0.9367(3) 0.0294(12) Uani 1 1 d . . . . .
H63A H 0.747558 0.932901 0.911734 0.035 Uiso 1 1 calc R U . . .
H63B H 0.790827 0.895091 0.977239 0.035 Uiso 1 1 calc R U . . .
C64 C 0.5954(7) 0.8964(3) 0.9510(3) 0.0398(15) Uani 1 1 d . . . . .
H64A H 0.589291 0.938250 0.974501 0.060 Uiso 1 1 calc R U . . .
H64B H 0.534017 0.895534 0.911052 0.060 Uiso 1 1 calc R U . . .
H64C H 0.577301 0.857710 0.976581 0.060 Uiso 1 1 calc R U . . .
C65 C 0.8735(6) 0.9579(3) 0.8152(3) 0.0258(11) Uani 1 1 d . . . . .
H65A H 0.951461 0.934664 0.832507 0.031 Uiso 1 1 calc R U . . .
H65B H 0.856073 0.988489 0.848809 0.031 Uiso 1 1 calc R U . . .
C66 C 0.8961(6) 0.9992(3) 0.7591(3) 0.0310(12) Uani 1 1 d . . . . .
H66A H 0.967410 1.031812 0.772601 0.047 Uiso 1 1 calc R U . . .
H66B H 0.915434 0.969311 0.726028 0.047 Uiso 1 1 calc R U . . .
H66C H 0.819981 1.023172 0.742342 0.047 Uiso 1 1 calc R U . . .
C67 C 0.6474(6) 0.9321(3) 0.7655(3) 0.0277(11) Uani 1 1 d . . . . .
H67A H 0.583011 0.894105 0.758567 0.033 Uiso 1 1 calc R U . . .
H67B H 0.659743 0.948016 0.723281 0.033 Uiso 1 1 calc R U . . .
C68 C 0.5965(7) 0.9893(3) 0.8000(3) 0.0357(13) Uani 1 1 d . . . . .
H68A H 0.516845 1.003147 0.774598 0.054 Uiso 1 1 calc R U . . .
H68B H 0.581610 0.973767 0.841423 0.054 Uiso 1 1 calc R U . . .
H68C H 0.658463 1.027763 0.806081 0.054 Uiso 1 1 calc R U . . .
C69 C 0.7282(6) 0.8303(3) 0.6206(3) 0.0264(11) Uani 1 1 d . . . . .
H69A H 0.786300 0.794422 0.615551 0.032 Uiso 1 1 calc R U . . .
H69B H 0.720228 0.832047 0.665835 0.032 Uiso 1 1 calc R U . . .
C70 C 0.7873(7) 0.8976(3) 0.6037(3) 0.0375(14) Uani 1 1 d . . . . .
H70A H 0.870026 0.906055 0.631350 0.056 Uiso 1 1 calc R U . . .
H70B H 0.798080 0.896118 0.559349 0.056 Uiso 1 1 calc R U . . .
H70C H 0.731896 0.933807 0.609719 0.056 Uiso 1 1 calc R U . . .
C71 C 0.5919(7) 0.8147(3) 0.5124(3) 0.0343(13) Uani 1 1 d . . . . .
H71A H 0.606866 0.862011 0.500377 0.041 Uiso 1 1 calc R U . . .
H71B H 0.504566 0.799912 0.491995 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6831(9) 0.7717(3) 0.4872(3) 0.0481(19) Uani 1 1 d . . . . .
H72A H 0.671247 0.775896 0.440978 0.072 Uiso 1 1 calc R U . . .
H72B H 0.769991 0.786681 0.506296 0.072 Uiso 1 1 calc R U . . .
H72C H 0.667581 0.724514 0.497904 0.072 Uiso 1 1 calc R U . . .
C73 C 0.4482(8) 0.9352(3) 0.5879(3) 0.0441(17) Uani 1 1 d . . . . .
H73A H 0.528826 0.927374 0.573629 0.053 Uiso 1 1 calc R U . . .
H73B H 0.466617 0.969607 0.622367 0.053 Uiso 1 1 calc R U . . .
C74 C 0.3582(13) 0.9634(5) 0.5332(4) 0.079(4) Uani 1 1 d . . . . .
H74A H 0.396120 1.005223 0.519164 0.119 Uiso 1 1 calc R U . . .
H74B H 0.341122 0.930568 0.497994 0.119 Uiso 1 1 calc R U . . .
H74C H 0.278744 0.972916 0.546864 0.119 Uiso 1 1 calc R U . . .
C75 C 0.2892(6) 0.8755(3) 0.6396(5) 0.051(2) Uani 1 1 d . . . . .
H75A H 0.271287 0.831256 0.657919 0.061 Uiso 1 1 calc R U . . .
H75B H 0.218173 0.883533 0.604412 0.061 Uiso 1 1 calc R U . . .
C76 C 0.2936(7) 0.9293(4) 0.6899(4) 0.0465(17) Uani 1 1 d . . . . .
H76A H 0.212697 0.928152 0.704722 0.070 Uiso 1 1 calc R U . . .
H76B H 0.362034 0.921245 0.725567 0.070 Uiso 1 1 calc R U . . .
H76C H 0.308835 0.973605 0.671975 0.070 Uiso 1 1 calc R U . . .
C77 C 0.3961(17) 0.6779(5) 0.5638(9) 0.022(4) Uani 0.549(19) 1 d D . P B 1
H77A H 0.412415 0.663877 0.608729 0.027 Uiso 0.549(19) 1 calc R U P B 1
H77B H 0.311918 0.656877 0.545367 0.027 Uiso 0.549(19) 1 calc R U P B 1
C77B C 0.375(3) 0.6778(8) 0.5783(18) 0.056(12) Uani 0.451(19) 1 d D . P B 2
H77C H 0.437993 0.663976 0.552833 0.067 Uiso 0.451(19) 1 calc R U P B 2
H77D H 0.419037 0.675221 0.623007 0.067 Uiso 0.451(19) 1 calc R U P B 2
H1 H 0.521(10) 0.642(2) 0.783(5) 0.067 Uiso 1 1 d D U . . .
C78 C 0.4726(19) 0.6437(8) 0.5386(6) 0.063(5) Uani 0.549(19) 1 d D . P B 1
H78A H 0.458432 0.595697 0.546589 0.094 Uiso 0.549(19) 1 calc R U P B 1
H78B H 0.457779 0.651142 0.492691 0.094 Uiso 0.549(19) 1 calc R U P B 1
H78C H 0.560001 0.658261 0.557139 0.094 Uiso 0.549(19) 1 calc R U P B 1
C78B C 0.2977(13) 0.6276(7) 0.5726(8) 0.041(5) Uani 0.451(19) 1 d D . P B 2
H78D H 0.342909 0.586826 0.585357 0.061 Uiso 0.451(19) 1 calc R U P B 2
H78E H 0.235177 0.634146 0.599736 0.061 Uiso 0.451(19) 1 calc R U P B 2
H78F H 0.254488 0.622690 0.528246 0.061 Uiso 0.451(19) 1 calc R U P B 2
C79 C 0.2924(10) 0.7712(6) 0.5071(5) 0.0357(14) Uani 0.583(10) 1 d D U P B 1
H79A H 0.316463 0.747322 0.470759 0.043 Uiso 0.583(10) 1 calc R U P B 1
H79B H 0.307303 0.820202 0.501702 0.043 Uiso 0.583(10) 1 calc R U P B 1
C79B C 0.2392(13) 0.7679(8) 0.5340(7) 0.0357(14) Uani 0.417(10) 1 d D U P B 2
H79C H 0.173858 0.743525 0.553382 0.043 Uiso 0.417(10) 1 calc R U P B 2
H79D H 0.229984 0.816883 0.538979 0.043 Uiso 0.417(10) 1 calc R U P B 2
C80 C 0.1542(10) 0.7554(6) 0.5084(5) 0.0367(14) Uani 0.583(10) 1 d D U P B 1
H80A H 0.102608 0.769663 0.468555 0.055 Uiso 0.583(10) 1 calc R U P B 1
H80B H 0.139676 0.706759 0.513224 0.055 Uiso 0.583(10) 1 calc R U P B 1
H80C H 0.130537 0.779474 0.544097 0.055 Uiso 0.583(10) 1 calc R U P B 1
C80B C 0.2205(15) 0.7497(8) 0.4647(7) 0.0361(15) Uani 0.417(10) 1 d D U P B 2
H80D H 0.135987 0.761686 0.443565 0.054 Uiso 0.417(10) 1 calc R U P B 2
H80E H 0.284619 0.774321 0.445420 0.054 Uiso 0.417(10) 1 calc R U P B 2
H80F H 0.228595 0.701095 0.459797 0.054 Uiso 0.417(10) 1 calc R U P B 2
O1 O -0.111(3) 0.7390(15) 0.2343(11) 0.045(4) Uani 0.234(5) 1 d . 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'
Br Br -0.6763 1.2805 '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'
Se Se -0.7943 1.1372 '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 0 0.1380
-1 0 0 0.1229
1 -1 0 0.1248
0 1 1 0.0297
0 1 0 0.0366
0 -1 0 0.0325
0 0 -1 0.0068
0 0 1 0.0286
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
C16 Se1 C37 95.7(3) . . ?
C18 Se2 C38 93.7(2) . . ?
C34 Se3 C39 94.9(2) . . ?
C36 Se4 C40 93.8(3) . . ?
C2 C1 C14 118.9(5) . . ?
C2 C1 C15 121.4(5) . . ?
C14 C1 C15 119.7(5) . . ?
C1 C2 C3 123.3(4) . . ?
C11 C2 C1 119.5(5) . . ?
C11 C2 C3 117.2(4) . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 C21 110.1(4) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C21 113.1(4) . . ?
C21 C3 H3 108.7 . . ?
C5 C4 C3 124.0(4) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 C3 117.2(4) . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 C17 120.6(4) . . ?
C6 C5 C17 118.9(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C10 116.8(4) . . ?
C8 C9 C4 120.8(5) . . ?
C8 C9 C10 122.4(4) . . ?
C9 C10 H10 108.2 . . ?
C9 C10 C11 108.1(4) . . ?
C9 C10 C28 112.5(4) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C28 111.5(4) . . ?
C28 C10 H10 108.2 . . ?
C2 C11 C10 117.4(4) . . ?
C2 C11 C12 121.5(5) . . ?
C12 C11 C10 121.0(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C1 C14 H14 119.7 . . ?
C13 C14 C1 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 178.6(6) . . ?
C15 C16 Se1 172.6(5) . . ?
C18 C17 C5 177.1(5) . . ?
C17 C18 Se2 178.7(5) . . ?
C20 C19 C32 120.0(5) . . ?
C20 C19 C33 119.9(4) . . ?
C32 C19 C33 120.0(4) . . ?
C19 C20 C21 123.8(4) . . ?
C29 C20 C19 119.2(4) . . ?
C29 C20 C21 116.8(4) . . ?
C3 C21 H21 108.2 . . ?
C20 C21 C3 113.1(4) . . ?
C20 C21 H21 108.2 . . ?
C20 C21 C22 106.9(4) . . ?
C22 C21 C3 112.0(4) . . ?
C22 C21 H21 108.2 . . ?
C23 C22 C21 123.5(4) . . ?
C23 C22 C27 118.9(5) . . ?
C27 C22 C21 117.6(4) . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 C35 120.4(5) . . ?
C24 C23 C35 120.3(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 C28 116.9(4) . . ?
C26 C27 C22 121.4(5) . . ?
C26 C27 C28 121.8(5) . . ?
C10 C28 H28 108.6 . . ?
C27 C28 C10 111.2(4) . . ?
C27 C28 H28 108.6 . . ?
C27 C28 C29 107.0(4) . . ?
C29 C28 C10 112.6(4) . . ?
C29 C28 H28 108.6 . . ?
C20 C29 C28 118.0(4) . . ?
C20 C29 C30 120.2(4) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C19 C32 H32 120.0 . . ?
C31 C32 C19 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C19 174.5(5) . . ?
C33 C34 Se3 177.4(4) . . ?
C36 C35 C23 179.1(6) . . ?
C35 C36 Se4 177.9(5) . . ?
F1 C37 Se1 106.5(4) . . ?
F1 C37 F2 108.1(5) . . ?
F1 C37 F3 107.5(5) . . ?
F2 C37 Se1 114.0(5) . . ?
F3 C37 Se1 114.1(4) . . ?
F3 C37 F2 106.3(6) . . ?
F4 C38 Se2 114.7(4) . . ?
F4 C38 F5 105.9(6) . . ?
F4 C38 F6 108.1(6) . . ?
F5 C38 Se2 112.9(4) . . ?
F6 C38 Se2 108.2(4) . . ?
F6 C38 F5 106.6(5) . . ?
F7 C39 Se3 114.6(4) . . ?
F7 C39 F9 105.7(5) . . ?
F8 C39 Se3 109.0(4) . . ?
F8 C39 F7 107.5(5) . . ?
F8 C39 F9 107.4(5) . . ?
F9 C39 Se3 112.3(4) . . ?
F10 C40 Se4 112.4(4) . . ?
F11 C40 Se4 106.9(5) . . ?
F11 C40 F10 107.0(6) . . ?
F12 C40 Se4 114.7(5) . . ?
F12 C40 F10 105.8(6) . . ?
F12 C40 F11 109.8(6) . . ?
N2 P1 N1 104.7(2) . . ?
N2 P1 N4 112.7(2) . . ?
N3 P1 N1 108.8(3) . . ?
N3 P1 N2 112.8(2) . . ?
N3 P1 N4 108.6(3) . . ?
N4 P1 N1 109.1(3) . . ?
N2 P2 N5 112.5(2) . . ?
N2 P2 N6 116.6(2) . . ?
N2 P2 N7 105.8(2) . . ?
N6 P2 N5 103.4(2) . . ?
N6 P2 N7 109.7(2) . . ?
N7 P2 N5 108.7(2) . . ?
N3 P3 N8 110.6(2) . . ?
N3 P3 N9 112.9(3) . . ?
N3 P3 N10 110.8(2) . . ?
N8 P3 N9 104.8(2) . . ?
N10 P3 N8 108.6(2) . . ?
N10 P3 N9 108.9(2) . . ?
N4 P4 N11 113.0(3) . . ?
N4 P4 N12 111.0(3) . . ?
N4 P4 N13 111.6(3) . . ?
N12 P4 N11 108.5(3) . . ?
N13 P4 N11 107.9(3) . . ?
N13 P4 N12 104.3(3) . . ?
P1 N1 H1 116(7) . . ?
C41 N1 P1 129.2(4) . . ?
C41 N1 H1 115(7) . . ?
P2 N2 P1 143.5(3) . . ?
P3 N3 P1 174.2(3) . . ?
P4 N4 P1 150.8(3) . . ?
C45 N5 P2 114.7(4) . . ?
C47 N5 P2 123.3(4) . . ?
C47 N5 C45 115.0(4) . . ?
C49 N6 P2 116.7(3) . . ?
C49 N6 C51 115.8(4) . . ?
C51 N6 P2 124.2(4) . . ?
C53 N7 P2 120.6(3) . . ?
C53 N7 C55 116.7(4) . . ?
C55 N7 P2 121.7(3) . . ?
C57 N8 P3 118.5(4) . . ?
C57 N8 C59 116.1(4) . . ?
C59 N8 P3 124.2(4) . . ?
C61 N9 P3 117.2(4) . . ?
C63 N9 P3 125.3(4) . . ?
C63 N9 C61 117.2(4) . . ?
C65 N10 P3 122.9(4) . . ?
C67 N10 P3 120.3(4) . . ?
C67 N10 C65 115.9(4) . . ?
C69 N11 P4 121.2(4) . . ?
C71 N11 P4 121.7(4) . . ?
C71 N11 C69 116.5(5) . . ?
C73 N12 P4 124.8(5) . . ?
C75 N12 P4 119.4(4) . . ?
C75 N12 C73 115.8(5) . . ?
C77 N13 P4 119.6(7) . . ?
C77 N13 C79 109.9(9) . . ?
C77B N13 P4 118.7(14) . . ?
C77B N13 C79B 110.6(16) . . ?
C79 N13 P4 123.6(5) . . ?
C79B N13 P4 125.5(6) . . ?
N1 C41 C42 111.5(6) . . ?
N1 C41 C43 110.4(5) . . ?
N1 C41 C44 106.8(5) . . ?
C42 C41 C43 109.3(5) . . ?
C42 C41 C44 109.5(6) . . ?
C44 C41 C43 109.3(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 108.5 . . ?
N5 C45 H45B 108.5 . . ?
N5 C45 C46 115.2(6) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 108.8 . . ?
N5 C47 H47B 108.8 . . ?
N5 C47 C48 113.7(5) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 H49A 108.6 . . ?
N6 C49 H49B 108.6 . . ?
N6 C49 C50 114.9(5) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 H51A 108.5 . . ?
N6 C51 H51B 108.5 . . ?
N6 C51 C52 115.3(5) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.0 . . ?
N7 C53 H53B 109.0 . . ?
N7 C53 C54 112.8(5) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 H55A 108.1 . . ?
N7 C55 H55B 108.1 . . ?
N7 C55 C56 116.7(6) . . ?
H55A C55 H55B 107.3 . . ?
C56 C55 H55A 108.1 . . ?
C56 C55 H55B 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 H57A 108.5 . . ?
N8 C57 H57B 108.5 . . ?
N8 C57 C58 114.9(5) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 H59A 108.9 . . ?
N8 C59 H59B 108.9 . . ?
N8 C59 C60 113.5(5) . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 H61A 108.7 . . ?
N9 C61 H61B 108.7 . . ?
N9 C61 C62 114.2(5) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C63 H63A 109.0 . . ?
N9 C63 H63B 109.0 . . ?
N9 C63 C64 112.9(5) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N10 C65 H65A 108.9 . . ?
N10 C65 H65B 108.9 . . ?
N10 C65 C66 113.3(5) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N10 C67 H67A 108.7 . . ?
N10 C67 H67B 108.7 . . ?
N10 C67 C68 114.4(5) . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11 C69 H69A 108.6 . . ?
N11 C69 H69B 108.6 . . ?
N11 C69 C70 114.5(5) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N11 C71 H71A 108.8 . . ?
N11 C71 H71B 108.8 . . ?
N11 C71 C72 113.7(5) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C73 H73A 108.3 . . ?
N12 C73 H73B 108.3 . . ?
N12 C73 C74 115.8(8) . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N12 C75 H75A 108.7 . . ?
N12 C75 H75B 108.7 . . ?
N12 C75 C76 114.4(6) . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N13 C77 H77A 103.4 . . ?
N13 C77 H77B 103.4 . . ?
H77A C77 H77B 105.2 . . ?
C78 C77 N13 135.1(17) . . ?
C78 C77 H77A 103.4 . . ?
C78 C77 H77B 103.4 . . ?
N13 C77B H77C 102.7 . . ?
N13 C77B H77D 102.7 . . ?
H77C C77B H77D 105.0 . . ?
C78B C77B N13 138(3) . . ?
C78B C77B H77C 102.7 . . ?
C78B C77B H77D 102.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
N13 C79 H79A 109.7 . . ?
N13 C79 H79B 109.7 . . ?
N13 C79 C80 109.7(8) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
N13 C79B H79C 109.6 . . ?
N13 C79B H79D 109.6 . . ?
H79C C79B H79D 108.1 . . ?
C80B C79B N13 110.2(11) . . ?
C80B C79B H79C 109.6 . . ?
C80B C79B H79D 109.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 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
Se1 C16 1.837(5) . ?
Se1 C37 1.980(6) . ?
Se2 C18 1.844(5) . ?
Se2 C38 1.969(6) . ?
Se3 C34 1.820(5) . ?
Se3 C39 1.981(6) . ?
Se4 C36 1.828(5) . ?
Se4 C40 1.975(6) . ?
F1 C37 1.327(7) . ?
F2 C37 1.334(8) . ?
F3 C37 1.328(8) . ?
F4 C38 1.308(8) . ?
F5 C38 1.336(7) . ?
F6 C38 1.324(7) . ?
F7 C39 1.330(7) . ?
F8 C39 1.322(7) . ?
F9 C39 1.332(7) . ?
F10 C40 1.345(8) . ?
F11 C40 1.322(8) . ?
F12 C40 1.308(8) . ?
C1 C2 1.403(7) . ?
C1 C14 1.408(7) . ?
C1 C15 1.439(8) . ?
C2 C3 1.512(7) . ?
C2 C11 1.395(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.513(7) . ?
C3 C21 1.623(6) . ?
C4 C5 1.399(7) . ?
C4 C9 1.416(6) . ?
C5 C6 1.416(7) . ?
C5 C17 1.448(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(7) . ?
C9 C10 1.511(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(7) . ?
C10 C28 1.591(6) . ?
C11 C12 1.397(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.184(8) . ?
C17 C18 1.173(8) . ?
C19 C20 1.403(7) . ?
C19 C32 1.405(7) . ?
C19 C33 1.432(7) . ?
C20 C21 1.514(6) . ?
C20 C29 1.398(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.517(7) . ?
C22 C23 1.400(7) . ?
C22 C27 1.404(7) . ?
C23 C24 1.412(7) . ?
C23 C35 1.432(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 C28 1.515(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.516(7) . ?
C29 C30 1.400(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.208(8) . ?
C35 C36 1.189(8) . ?
P1 N1 1.662(4) . ?
P1 N2 1.597(4) . ?
P1 N3 1.567(4) . ?
P1 N4 1.602(5) . ?
P2 N2 1.561(4) . ?
P2 N5 1.677(4) . ?
P2 N6 1.645(4) . ?
P2 N7 1.648(4) . ?
P3 N3 1.541(4) . ?
P3 N8 1.660(4) . ?
P3 N9 1.661(4) . ?
P3 N10 1.655(4) . ?
P4 N4 1.545(5) . ?
P4 N11 1.661(5) . ?
P4 N12 1.656(5) . ?
P4 N13 1.655(5) . ?
N1 C41 1.469(7) . ?
N1 H1 0.89(2) . ?
N5 C45 1.470(7) . ?
N5 C47 1.470(6) . ?
N6 C49 1.471(7) . ?
N6 C51 1.481(7) . ?
N7 C53 1.472(6) . ?
N7 C55 1.472(7) . ?
N8 C57 1.457(7) . ?
N8 C59 1.476(7) . ?
N9 C61 1.470(7) . ?
N9 C63 1.451(7) . ?
N10 C65 1.476(7) . ?
N10 C67 1.469(7) . ?
N11 C69 1.483(7) . ?
N11 C71 1.472(7) . ?
N12 C73 1.461(8) . ?
N12 C75 1.450(10) . ?
N13 C77 1.461(11) . ?
N13 C77B 1.442(16) . ?
N13 C79 1.504(10) . ?
N13 C79B 1.544(13) . ?
C41 C42 1.512(10) . ?
C41 C43 1.537(8) . ?
C41 C44 1.527(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.518(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.532(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.521(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.517(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.484(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.510(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.504(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.531(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.509(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.531(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.525(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.503(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.507(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.505(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.28(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.26(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.511(14) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.501(17) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
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
C1 C2 C3 C4 -135.7(4) . . . . ?
C1 C2 C3 C21 100.7(5) . . . . ?
C1 C2 C11 C10 -179.0(4) . . . . ?
C1 C2 C11 C12 -2.4(7) . . . . ?
C2 C1 C14 C13 -1.3(7) . . . . ?
C2 C3 C4 C5 129.6(5) . . . . ?
C2 C3 C4 C9 -47.0(5) . . . . ?
C2 C3 C21 C20 121.8(4) . . . . ?
C2 C3 C21 C22 0.9(5) . . . . ?
C2 C11 C12 C13 0.8(7) . . . . ?
C3 C2 C11 C10 -0.8(6) . . . . ?
C3 C2 C11 C12 175.9(4) . . . . ?
C3 C4 C5 C6 -178.7(4) . . . . ?
C3 C4 C5 C17 -1.4(7) . . . . ?
C3 C4 C9 C8 -180.0(4) . . . . ?
C3 C4 C9 C10 2.1(6) . . . . ?
C3 C21 C22 C23 -101.5(5) . . . . ?
C3 C21 C22 C27 78.9(5) . . . . ?
C4 C3 C21 C20 1.5(6) . . . . ?
C4 C3 C21 C22 -119.5(4) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C4 C9 C10 C11 43.2(5) . . . . ?
C4 C9 C10 C28 -80.4(5) . . . . ?
C5 C4 C9 C8 3.3(7) . . . . ?
C5 C4 C9 C10 -174.6(4) . . . . ?
C5 C6 C7 C8 1.9(8) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C7 C8 C9 C4 -1.8(7) . . . . ?
C7 C8 C9 C10 176.0(4) . . . . ?
C8 C9 C10 C11 -134.7(5) . . . . ?
C8 C9 C10 C28 101.7(5) . . . . ?
C9 C4 C5 C6 -2.2(7) . . . . ?
C9 C4 C5 C17 175.1(4) . . . . ?
C9 C10 C11 C2 -44.3(6) . . . . ?
C9 C10 C11 C12 139.0(5) . . . . ?
C9 C10 C28 C27 122.4(4) . . . . ?
C9 C10 C28 C29 2.3(6) . . . . ?
C10 C11 C12 C13 177.3(4) . . . . ?
C10 C28 C29 C20 77.7(5) . . . . ?
C10 C28 C29 C30 -106.1(5) . . . . ?
C11 C2 C3 C4 46.1(5) . . . . ?
C11 C2 C3 C21 -77.5(5) . . . . ?
C11 C10 C28 C27 0.7(5) . . . . ?
C11 C10 C28 C29 -119.5(4) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C1 -0.3(8) . . . . ?
C14 C1 C2 C3 -175.5(4) . . . . ?
C14 C1 C2 C11 2.6(7) . . . . ?
C15 C1 C2 C3 5.4(7) . . . . ?
C15 C1 C2 C11 -176.5(4) . . . . ?
C15 C1 C14 C13 177.8(5) . . . . ?
C17 C5 C6 C7 -177.7(5) . . . . ?
C19 C20 C21 C3 108.7(5) . . . . ?
C19 C20 C21 C22 -127.5(5) . . . . ?
C19 C20 C29 C28 172.9(4) . . . . ?
C19 C20 C29 C30 -3.4(7) . . . . ?
C20 C19 C32 C31 0.0(7) . . . . ?
C20 C21 C22 C23 134.1(5) . . . . ?
C20 C21 C22 C27 -45.6(5) . . . . ?
C20 C29 C30 C31 0.8(7) . . . . ?
C21 C3 C4 C5 -108.7(5) . . . . ?
C21 C3 C4 C9 74.8(5) . . . . ?
C21 C20 C29 C28 -1.7(6) . . . . ?
C21 C20 C29 C30 -177.9(4) . . . . ?
C21 C22 C23 C24 -178.3(4) . . . . ?
C21 C22 C23 C35 -0.6(7) . . . . ?
C21 C22 C27 C26 178.7(4) . . . . ?
C21 C22 C27 C28 -0.9(6) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C22 C27 C28 C10 -77.5(5) . . . . ?
C22 C27 C28 C29 45.9(5) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
C23 C22 C27 C28 179.5(4) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C25 C26 C27 C22 0.4(7) . . . . ?
C25 C26 C27 C28 179.9(4) . . . . ?
C26 C27 C28 C10 102.9(5) . . . . ?
C26 C27 C28 C29 -133.7(5) . . . . ?
C27 C22 C23 C24 1.3(7) . . . . ?
C27 C22 C23 C35 179.0(4) . . . . ?
C27 C28 C29 C20 -44.8(5) . . . . ?
C27 C28 C29 C30 131.4(5) . . . . ?
C28 C10 C11 C2 79.9(5) . . . . ?
C28 C10 C11 C12 -96.8(5) . . . . ?
C28 C29 C30 C31 -175.4(5) . . . . ?
C29 C20 C21 C3 -77.1(5) . . . . ?
C29 C20 C21 C22 46.7(5) . . . . ?
C29 C30 C31 C32 2.3(8) . . . . ?
C30 C31 C32 C19 -2.7(8) . . . . ?
C32 C19 C20 C21 177.2(4) . . . . ?
C32 C19 C20 C29 3.0(7) . . . . ?
C33 C19 C20 C21 1.1(7) . . . . ?
C33 C19 C20 C29 -173.0(4) . . . . ?
C33 C19 C32 C31 176.0(5) . . . . ?
C35 C23 C24 C25 -178.9(5) . . . . ?
P1 N1 C41 C42 82.7(7) . . . . ?
P1 N1 C41 C43 -39.1(8) . . . . ?
P1 N1 C41 C44 -157.8(5) . . . . ?
P2 N5 C45 C46 -151.4(4) . . . . ?
P2 N5 C47 C48 115.6(5) . . . . ?
P2 N6 C49 C50 143.3(5) . . . . ?
P2 N6 C51 C52 -105.2(6) . . . . ?
P2 N7 C53 C54 137.6(5) . . . . ?
P2 N7 C55 C56 98.2(7) . . . . ?
P3 N8 C57 C58 98.4(5) . . . . ?
P3 N8 C59 C60 124.6(5) . . . . ?
P3 N9 C61 C62 135.4(5) . . . . ?
P3 N9 C63 C64 113.4(5) . . . . ?
P3 N10 C65 C66 139.4(4) . . . . ?
P3 N10 C67 C68 113.0(5) . . . . ?
P4 N11 C69 C70 -119.5(5) . . . . ?
P4 N11 C71 C72 -132.5(6) . . . . ?
P4 N12 C73 C74 118.7(6) . . . . ?
P4 N12 C75 C76 125.4(6) . . . . ?
P4 N13 C77 C78 -73(2) . . . . ?
P4 N13 C77B C78B 147(4) . . . . ?
P4 N13 C79 C80 -124.6(8) . . . . ?
P4 N13 C79B C80B 129.4(10) . . . . ?
N1 P1 N2 P2 -26.3(6) . . . . ?
N1 P1 N4 P4 -136.8(7) . . . . ?
N2 P1 N1 C41 -160.1(6) . . . . ?
N2 P1 N4 P4 -20.9(8) . . . . ?
N2 P2 N5 C45 62.8(5) . . . . ?
N2 P2 N5 C47 -148.0(4) . . . . ?
N2 P2 N6 C49 48.1(4) . . . . ?
N2 P2 N6 C51 -110.5(4) . . . . ?
N2 P2 N7 C53 -169.5(4) . . . . ?
N2 P2 N7 C55 22.1(6) . . . . ?
N3 P1 N1 C41 79.1(6) . . . . ?
N3 P1 N2 P2 91.8(5) . . . . ?
N3 P1 N4 P4 104.8(7) . . . . ?
N3 P3 N8 C57 39.5(5) . . . . ?
N3 P3 N8 C59 -153.7(4) . . . . ?
N3 P3 N9 C61 47.2(5) . . . . ?
N3 P3 N9 C63 -126.6(5) . . . . ?
N3 P3 N10 C65 -156.8(4) . . . . ?
N3 P3 N10 C67 34.1(5) . . . . ?
N4 P1 N1 C41 -39.2(6) . . . . ?
N4 P1 N2 P2 -144.8(5) . . . . ?
N4 P4 N11 C69 -31.0(5) . . . . ?
N4 P4 N11 C71 158.6(4) . . . . ?
N4 P4 N12 C73 124.7(6) . . . . ?
N4 P4 N12 C75 -56.1(6) . . . . ?
N4 P4 N13 C77 -52.4(11) . . . . ?
N4 P4 N13 C77B -33.6(19) . . . . ?
N4 P4 N13 C79 159.5(7) . . . . ?
N4 P4 N13 C79B 118.4(8) . . . . ?
N5 P2 N2 P1 48.0(6) . . . . ?
N5 P2 N6 C49 -75.9(4) . . . . ?
N5 P2 N6 C51 125.5(4) . . . . ?
N5 P2 N7 C53 -48.4(5) . . . . ?
N5 P2 N7 C55 143.2(5) . . . . ?
N6 P2 N2 P1 -71.2(5) . . . . ?
N6 P2 N5 C45 -170.6(4) . . . . ?
N6 P2 N5 C47 -21.4(5) . . . . ?
N6 P2 N7 C53 63.9(5) . . . . ?
N6 P2 N7 C55 -104.4(5) . . . . ?
N7 P2 N2 P1 166.6(5) . . . . ?
N7 P2 N5 C45 -54.1(5) . . . . ?
N7 P2 N5 C47 95.1(4) . . . . ?
N7 P2 N6 C49 168.3(4) . . . . ?
N7 P2 N6 C51 9.7(5) . . . . ?
N8 P3 N9 C61 -73.2(5) . . . . ?
N8 P3 N9 C63 112.9(5) . . . . ?
N8 P3 N10 C65 -35.2(5) . . . . ?
N8 P3 N10 C67 155.8(4) . . . . ?
N9 P3 N8 C57 161.5(4) . . . . ?
N9 P3 N8 C59 -31.8(5) . . . . ?
N9 P3 N10 C65 78.4(5) . . . . ?
N9 P3 N10 C67 -90.6(4) . . . . ?
N10 P3 N8 C57 -82.2(4) . . . . ?
N10 P3 N8 C59 84.5(5) . . . . ?
N10 P3 N9 C61 170.7(4) . . . . ?
N10 P3 N9 C63 -3.1(6) . . . . ?
N11 P4 N4 P1 -28.6(8) . . . . ?
N11 P4 N12 C73 -0.1(6) . . . . ?
N11 P4 N12 C75 179.1(5) . . . . ?
N11 P4 N13 C77 72.4(11) . . . . ?
N11 P4 N13 C77B 91.1(19) . . . . ?
N11 P4 N13 C79 -75.7(7) . . . . ?
N11 P4 N13 C79B -116.9(8) . . . . ?
N12 P4 N4 P1 -150.8(7) . . . . ?
N12 P4 N11 C69 92.7(4) . . . . ?
N12 P4 N11 C71 -77.7(5) . . . . ?
N12 P4 N13 C77 -172.3(11) . . . . ?
N12 P4 N13 C77B -153.6(19) . . . . ?
N12 P4 N13 C79 39.6(7) . . . . ?
N12 P4 N13 C79B -1.6(9) . . . . ?
N13 P4 N4 P1 93.2(8) . . . . ?
N13 P4 N11 C69 -154.8(4) . . . . ?
N13 P4 N11 C71 34.8(5) . . . . ?
N13 P4 N12 C73 -114.9(6) . . . . ?
N13 P4 N12 C75 64.2(6) . . . . ?
C45 N5 C47 C48 -95.2(6) . . . . ?
C47 N5 C45 C46 56.8(7) . . . . ?
C49 N6 C51 C52 96.0(6) . . . . ?
C51 N6 C49 C50 -56.3(7) . . . . ?
C53 N7 C55 C56 -70.6(8) . . . . ?
C55 N7 C53 C54 -53.4(8) . . . . ?
C57 N8 C59 C60 -68.4(7) . . . . ?
C59 N8 C57 C58 -69.4(6) . . . . ?
C61 N9 C63 C64 -60.5(7) . . . . ?
C63 N9 C61 C62 -50.2(8) . . . . ?
C65 N10 C67 C68 -56.8(7) . . . . ?
C67 N10 C65 C66 -51.2(7) . . . . ?
C69 N11 C71 C72 56.7(7) . . . . ?
C71 N11 C69 C70 51.4(7) . . . . ?
C73 N12 C75 C76 -55.4(9) . . . . ?
C75 N12 C73 C74 -60.5(9) . . . . ?
C77 N13 C79 C80 84.6(13) . . . . ?
C77B N13 C79B C80B -77(2) . . . . ?
C79 N13 C77 C78 79(2) . . . . ?
C79B N13 C77B C78B -9(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6131(9) 13730 59797 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3869(9) 0 59797 nmt -1.0000 -0.0014 -0.0001 0.0062 -0.9998 0.0008 0.7386
0.0361 1.0006
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
1.0021 -0.0022 0.0238 -0.0920 0.1057 -0.0423
-1.0021 0.0022 -0.0238 0.0920 -0.1057 0.0423
1.0018 -1.0009 0.0257 -0.1496 0.0557 -0.0283
0.0019 0.9947 1.0010 0.0525 0.0370 -0.0860
0.0002 0.9987 -0.0018 0.0576 0.0500 -0.0139
-0.0002 -0.9987 0.0018 -0.0576 -0.0500 0.0139
-0.0016 0.0040 -1.0029 0.0051 0.0130 0.0720
0.0016 -0.0040 1.0029 -0.0051 -0.0130 -0.0720
