#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:47:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716506.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_7716506
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         'C40 H100 N13 P4, C40 H16 F12 Se4, Cl'
_chemical_formula_sum            'C80 H116 Cl F12 N13 P4 Se4'
_chemical_formula_weight         1963.02
_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             2022-10-24
_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                90.139(4)
_cell_angle_beta                 100.496(5)
_cell_angle_gamma                92.831(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7931(6)
_cell_length_b                   19.8342(8)
_cell_length_c                   21.4238(13)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4160
_cell_measurement_theta_min      4.2100
_cell_volume                     4503.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -18.00   1.00   49.50    --  -38.50 -37.00  60.00   68
  2  ω    -82.00 -18.00   1.00   49.50    --  -38.50 -57.00   0.00   64
  3  ω    -63.00 -21.00   1.00   49.50    --  -38.50  57.00  30.00   42
  4  ω   -108.00 -28.00   1.00   49.50    --  -38.50 -37.00 150.00   80
  5  ω    -98.00 -13.00   1.00   49.50    --  -38.50 -57.00-120.00   85
  6  ω     48.00  93.00   1.00   49.50    --   42.45-125.00-180.00   45
  7  ω    121.00 172.00   1.00   82.50    --  111.00  77.00  30.00   51
  8  ω     73.00 113.00   1.00   82.50    --  111.00-125.00 -60.00   40
  9  ω     56.00 137.00   1.00   82.50    --  111.00 -61.00 -90.00   81
 10  ω    147.00 176.00   1.00   82.50    --  111.00  61.00  60.00   29
 11  ω     46.00 107.00   1.00   82.50    --  111.00 -94.00 120.00   61
 12  ω     89.00 138.00   1.00   82.50    --  111.00  45.00 -30.00   49
 13  ω    153.00 178.00   1.00   82.50    --  111.00  45.00 -30.00   25
 14  ω     43.00 107.00   1.00   82.50    --  111.00 -61.00  60.00   64
 15  ω    106.00 133.00   1.00   82.50    --  111.00  61.00  60.00   27
 16  ω     96.00 150.00   1.00   82.50    --  111.00 -15.00  30.00   54
 17  ω     85.00 129.00   1.00   82.50    --  111.00 -30.00 -60.00   44
 18  ω     39.00  74.00   1.00   82.50    --  111.00 -30.00 -60.00   35
 19  ω    108.00 174.00   1.00   82.50    --  111.00  77.00   0.00   66
 20  ω    115.00 177.00   1.00   82.50    --  111.00  77.00 -90.00   62
 21  ω     51.00 108.00   1.00   82.50    --  111.00-125.00-150.00   57
 22  ω     80.00 107.00   1.00   82.50    --  111.00 -94.00 -60.00   27
 23  ω     45.00 137.00   1.00   82.50    --  111.00 -61.00-180.00   92
 24  ω     32.00  79.00   1.00   82.50    --  111.00 -15.00  30.00   47
 25  ω     80.00 113.00   1.00   82.50    --  111.00-125.00  90.00   33
 26  ω     78.00 107.00   1.00   82.50    --  111.00 -94.00   0.00   29
 27  ω     48.00 107.00   1.00   82.50    --  111.00 -99.00  76.58   59
 28  ω     39.00 108.00   1.00   82.50    --  111.00-105.00-144.85   69
;
_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      -0.0203542000
_diffrn_orient_matrix_UB_12      0.0743574000
_diffrn_orient_matrix_UB_13      -0.0178218000
_diffrn_orient_matrix_UB_21      0.0607640000
_diffrn_orient_matrix_UB_22      -0.0098211000
_diffrn_orient_matrix_UB_23      -0.0589006000
_diffrn_orient_matrix_UB_31      -0.1304625000
_diffrn_orient_matrix_UB_32      -0.0205671000
_diffrn_orient_matrix_UB_33      -0.0395248000
_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  0.0563
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.602
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         26168
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0642
_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)+(0.1111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17752
_reflns_number_total             26168
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9974° 
around [0.00 -0.00 1.00] (reciprocal) or [0.34 0.01 0.94] (direct)
;
_cod_data_source_file            d4dt01730g2.cif
_cod_data_source_block           '[2xCl][7xH]'
_cod_depositor_comments
'Adding full bibliography for 7716503--7716512.cif.'
_cod_database_code               7716506
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C80H116ClF12N13P4Se4
_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   0.933
_shelx_estimated_absorpt_t_min   0.586
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5757(8)
 0.4243(8)
2. 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) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-H1
 0.88 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Sof(C65B)=Sof(H65C)=Sof(H65D)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
 Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(H67A)=Sof(H67B)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C23(H23), C30(H30)
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), C67(H67A,H67B), C67(H67C,H67D), C69(H69A,H69B), C71(H71A,H71B),
  C73(H73A,H73B), C75(H75A,H75B), C77(H77A,H77B), C79(H79A,H79B), C65A(H65A,
 H65B), C65B(H65C,H65D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27),
 C28(H28), C32(H32), C33(H33), C34(H34)
6.d Idealised Me refined as rotating group:
 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), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C80(H80A,
 H80B,H80C), C66A(H66A,H66B,H66C), C68A(H68A,H68B,H68C), C66B(H66D,H66E,H66F),
 C68B(H68D,H68E,H68F)
;
_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 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.626
_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
Se1 Se -0.11279(7) 0.65210(4) 0.33959(4) 0.03950(18) Uani 1 1 d . . . . .
Se2 Se -0.24902(6) 0.62508(4) 0.13388(3) 0.03620(17) Uani 1 1 d . . . . .
Se3 Se -0.09471(7) 0.85087(4) 0.34854(4) 0.04080(18) Uani 1 1 d . . . . .
Se4 Se -0.22219(6) 0.88717(4) 0.15757(4) 0.03785(17) Uani 1 1 d . . . . .
F1 F 0.0000(5) 0.6096(3) 0.4606(2) 0.0766(17) Uani 1 1 d . . . . .
F2 F -0.0759(5) 0.5277(2) 0.3995(2) 0.0629(13) Uani 1 1 d . . . . .
F3 F -0.2032(4) 0.5903(3) 0.4346(2) 0.0594(13) Uani 1 1 d . . . . .
F4 F -0.2209(5) 0.5009(3) 0.0780(3) 0.0825(18) Uani 1 1 d . . . . .
F5 F -0.4115(5) 0.5301(3) 0.0700(2) 0.0673(15) Uani 1 1 d . . . . .
F6 F -0.2937(6) 0.5739(3) 0.0105(2) 0.0743(17) Uani 1 1 d . . . . .
F7 F -0.1630(5) 0.9245(3) 0.4408(3) 0.0685(14) Uani 1 1 d . . . . .
F8 F -0.0136(6) 0.9761(3) 0.4039(3) 0.0814(18) Uani 1 1 d . . . . .
F9 F 0.0263(6) 0.8952(4) 0.4691(3) 0.0862(19) Uani 1 1 d . . . . .
F10 F -0.3688(4) 0.9897(3) 0.1114(3) 0.0808(18) Uani 1 1 d . . . . .
F11 F -0.1909(5) 1.0271(2) 0.1625(2) 0.0630(13) Uani 1 1 d . . . . .
F12 F -0.2032(6) 0.9900(3) 0.0696(2) 0.0715(16) Uani 1 1 d . . . . .
C1 C 0.2869(6) 0.6687(3) 0.3128(3) 0.0331(13) Uani 1 1 d . . . . .
C2 C 0.3120(6) 0.6934(3) 0.2555(3) 0.0312(13) Uani 1 1 d . . . . .
C3 C 0.2147(5) 0.7192(3) 0.2032(3) 0.0266(12) Uani 1 1 d . . . . .
H3 H 0.129322 0.702033 0.209690 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2385(5) 0.6910(3) 0.1408(3) 0.0282(12) Uani 1 1 d . . . . .
C5 C 0.1433(6) 0.6571(3) 0.0956(3) 0.0293(12) Uani 1 1 d . . . . .
C6 C 0.1721(6) 0.6312(3) 0.0398(3) 0.0368(14) Uani 1 1 d . . . . .
H6 H 0.107829 0.609067 0.009377 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2946(6) 0.6377(3) 0.0286(3) 0.0370(14) Uani 1 1 d . . . . .
H7 H 0.313676 0.620472 -0.009744 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3900(6) 0.6692(3) 0.0733(3) 0.0352(14) Uani 1 1 d . . . . .
H8 H 0.473647 0.673614 0.065137 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3632(5) 0.6943(3) 0.1297(3) 0.0291(12) Uani 1 1 d . . . . .
C10 C 0.4619(6) 0.7247(3) 0.1821(3) 0.0300(12) Uani 1 1 d . . . . .
H10 H 0.546109 0.710385 0.175480 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4380(6) 0.6964(3) 0.2450(3) 0.0298(12) Uani 1 1 d . . . . .
C12 C 0.5369(6) 0.6771(3) 0.2925(3) 0.0350(14) Uani 1 1 d . . . . .
H12 H 0.621173 0.679884 0.285142 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5117(7) 0.6540(3) 0.3505(3) 0.0400(15) Uani 1 1 d . . . . .
H13 H 0.578331 0.640963 0.382902 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3867(6) 0.6501(3) 0.3603(3) 0.0364(14) Uani 1 1 d . . . . .
H14 H 0.369119 0.634679 0.399848 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1609(7) 0.6613(3) 0.3232(3) 0.0355(14) Uani 1 1 d . . . . .
C16 C 0.0522(6) 0.6545(3) 0.3322(3) 0.0366(14) Uani 1 1 d . . . . .
C17 C -0.0950(7) 0.5923(5) 0.4121(3) 0.0482(18) Uani 1 1 d . . . . .
C18 C 0.0154(6) 0.6486(3) 0.1072(3) 0.0322(13) Uani 1 1 d . . . . .
C19 C -0.0899(6) 0.6392(3) 0.1180(3) 0.0348(14) Uani 1 1 d . . . . .
C20 C -0.2918(7) 0.5533(4) 0.0693(4) 0.0433(16) Uani 1 1 d . . . . .
C21 C 0.2996(6) 0.8534(3) 0.3153(3) 0.0332(13) Uani 1 1 d . . . . .
C22 C 0.3227(6) 0.8301(3) 0.2571(3) 0.0270(12) Uani 1 1 d . . . . .
C23 C 0.2194(6) 0.8003(3) 0.2045(3) 0.0297(12) Uani 1 1 d . . . . .
H23 H 0.136337 0.814970 0.212563 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2434(5) 0.8325(3) 0.1435(3) 0.0278(12) Uani 1 1 d . . . . .
C25 C 0.1496(5) 0.8647(3) 0.1004(3) 0.0281(12) Uani 1 1 d . . . . .
C26 C 0.1815(6) 0.8944(3) 0.0457(3) 0.0352(14) Uani 1 1 d . . . . .
H26 H 0.119331 0.916098 0.016572 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3035(6) 0.8921(3) 0.0340(3) 0.0341(14) Uani 1 1 d . . . . .
H27 H 0.323587 0.910697 -0.003917 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3957(6) 0.8630(3) 0.0771(3) 0.0328(13) Uani 1 1 d . . . . .
H28 H 0.479601 0.863228 0.069269 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3673(6) 0.8333(3) 0.1321(3) 0.0287(12) Uani 1 1 d . . . . .
C30 C 0.4652(6) 0.8053(3) 0.1829(3) 0.0322(13) Uani 1 1 d . . . . .
H30 H 0.550205 0.822480 0.175832 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4453(6) 0.8323(3) 0.2454(3) 0.0305(13) Uani 1 1 d . . . . .
C32 C 0.5480(6) 0.8597(3) 0.2916(3) 0.0338(14) Uani 1 1 d . . . . .
H32 H 0.631593 0.861866 0.283334 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5231(7) 0.8830(3) 0.3485(3) 0.0421(16) Uani 1 1 d . . . . .
H33 H 0.590537 0.900903 0.379907 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4011(7) 0.8805(3) 0.3606(3) 0.0392(15) Uani 1 1 d . . . . .
H34 H 0.385765 0.897332 0.399931 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1746(7) 0.8526(3) 0.3277(3) 0.0397(16) Uani 1 1 d . . . . .
C36 C 0.0677(6) 0.8509(3) 0.3370(3) 0.0376(14) Uani 1 1 d . . . . .
C37 C -0.0544(8) 0.9147(5) 0.4200(4) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.0246(6) 0.8703(3) 0.1159(3) 0.0358(14) Uani 1 1 d . . . . .
C39 C -0.0717(6) 0.8779(3) 0.1319(3) 0.0338(13) Uani 1 1 d . . . . .
C40 C -0.2445(6) 0.9787(3) 0.1231(4) 0.0402(16) Uani 1 1 d . . . . .
Cl1 Cl -0.17227(16) 0.75184(9) 0.22796(8) 0.0422(4) Uani 1 1 d . . . . .
P1 P 0.40653(14) 0.26898(7) 0.26348(7) 0.0268(3) Uani 1 1 d . . . . .
P2 P 0.22779(15) 0.16973(8) 0.17302(8) 0.0293(3) Uani 1 1 d . . . . .
P3 P 0.52412(17) 0.20009(9) 0.38522(8) 0.0374(4) Uani 1 1 d . . . . .
P4 P 0.27431(15) 0.39447(8) 0.28427(8) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.4985(6) 0.3147(3) 0.2242(3) 0.0400(14) Uani 1 1 d D . . . .
H1 H 0.489(7) 0.3576(9) 0.232(3) 0.048 Uiso 1 1 d D U . . .
N2 N 0.3224(5) 0.2179(3) 0.2164(3) 0.0343(12) Uani 1 1 d . . . . .
N3 N 0.4929(5) 0.2276(3) 0.3175(3) 0.0405(13) Uani 1 1 d . . . . .
N4 N 0.3266(5) 0.3221(3) 0.2931(3) 0.0337(12) Uani 1 1 d . . . . .
N5 N 0.2533(6) 0.1675(3) 0.0994(3) 0.0381(13) Uani 1 1 d . . . . .
N6 N 0.2318(5) 0.0929(3) 0.2016(3) 0.0325(11) Uani 1 1 d . . . . .
N7 N 0.0812(5) 0.1951(3) 0.1660(3) 0.0333(11) Uani 1 1 d . . . . .
N8 N 0.5952(6) 0.1281(3) 0.3873(3) 0.0452(14) Uani 1 1 d . . . . .
N9 N 0.3983(6) 0.1878(3) 0.4186(3) 0.0382(13) Uani 1 1 d . . . . .
N10 N 0.6259(6) 0.2505(3) 0.4321(3) 0.0416(14) Uani 1 1 d . . . . .
N11 N 0.2288(6) 0.4129(3) 0.3515(3) 0.0382(13) Uani 1 1 d . . . . .
N12 N 0.3821(5) 0.4529(3) 0.2707(3) 0.0343(12) Uani 1 1 d . . . . .
N13 N 0.1556(5) 0.4041(3) 0.2252(3) 0.0342(12) Uani 1 1 d . . . . .
C41 C 0.6175(6) 0.2974(4) 0.2037(4) 0.0434(17) Uani 1 1 d . . . . .
C42 C 0.7291(7) 0.3073(4) 0.2579(5) 0.060(2) Uani 1 1 d . . . . .
H42A H 0.740771 0.355148 0.270079 0.090 Uiso 1 1 calc R U . . .
H42B H 0.805323 0.292399 0.244329 0.090 Uiso 1 1 calc R U . . .
H42C H 0.713107 0.280629 0.294362 0.090 Uiso 1 1 calc R U . . .
C43 C 0.6320(8) 0.3444(4) 0.1486(5) 0.068(3) Uani 1 1 d . . . . .
H43A H 0.561624 0.335189 0.113289 0.102 Uiso 1 1 calc R U . . .
H43B H 0.711752 0.336668 0.134673 0.102 Uiso 1 1 calc R U . . .
H43C H 0.631980 0.391466 0.162707 0.102 Uiso 1 1 calc R U . . .
C44 C 0.6058(7) 0.2243(4) 0.1804(4) 0.0492(18) Uani 1 1 d . . . . .
H44A H 0.599103 0.194185 0.216011 0.074 Uiso 1 1 calc R U . . .
H44B H 0.680632 0.214109 0.162841 0.074 Uiso 1 1 calc R U . . .
H44C H 0.530317 0.217465 0.147462 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2717(8) 0.2325(4) 0.0683(3) 0.0453(17) Uani 1 1 d . . . . .
H45A H 0.362948 0.241168 0.068756 0.054 Uiso 1 1 calc R U . . .
H45B H 0.243855 0.268840 0.093513 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2025(9) 0.2364(5) 0.0011(4) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.250276 0.214429 -0.027289 0.097 Uiso 1 1 calc R U . . .
H46B H 0.193255 0.283845 -0.010732 0.097 Uiso 1 1 calc R U . . .
H46C H 0.118901 0.213525 -0.002611 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2716(8) 0.1073(4) 0.0639(3) 0.0443(17) Uani 1 1 d . . . . .
H47A H 0.210375 0.105904 0.023376 0.053 Uiso 1 1 calc R U . . .
H47B H 0.252881 0.067092 0.088451 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4032(9) 0.1034(4) 0.0494(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.406780 0.063215 0.023200 0.086 Uiso 1 1 calc R U . . .
H48B H 0.463970 0.100570 0.089201 0.086 Uiso 1 1 calc R U . . .
H48C H 0.424038 0.143825 0.026433 0.086 Uiso 1 1 calc R U . . .
C49 C 0.3523(7) 0.0669(4) 0.2360(4) 0.0445(17) Uani 1 1 d . . . . .
H49A H 0.339109 0.050161 0.277948 0.053 Uiso 1 1 calc R U . . .
H49B H 0.416738 0.104704 0.243574 0.053 Uiso 1 1 calc R U . . .
C50 C 0.4026(8) 0.0107(4) 0.2014(4) 0.053(2) Uani 1 1 d . . . . .
H50A H 0.420271 0.027369 0.160689 0.080 Uiso 1 1 calc R U . . .
H50B H 0.339630 -0.027137 0.193689 0.080 Uiso 1 1 calc R U . . .
H50C H 0.480447 -0.004495 0.227229 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1267(7) 0.0418(3) 0.1856(3) 0.0387(15) Uani 1 1 d . . . . .
H51A H 0.145605 0.010848 0.152694 0.046 Uiso 1 1 calc R U . . .
H51B H 0.049099 0.064769 0.167423 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1021(8) 0.0009(4) 0.2417(4) 0.0472(18) Uani 1 1 d . . . . .
H52A H 0.028006 -0.029899 0.228602 0.071 Uiso 1 1 calc R U . . .
H52B H 0.086653 0.031249 0.275327 0.071 Uiso 1 1 calc R U . . .
H52C H 0.175691 -0.025307 0.257702 0.071 Uiso 1 1 calc R U . . .
C53 C -0.0197(7) 0.1788(4) 0.1119(4) 0.0419(16) Uani 1 1 d . . . . .
H53A H -0.085273 0.149222 0.126371 0.050 Uiso 1 1 calc R U . . .
H53B H 0.015118 0.153246 0.079874 0.050 Uiso 1 1 calc R U . . .
C54 C -0.0812(7) 0.2413(4) 0.0806(4) 0.0523(19) Uani 1 1 d . . . . .
H54A H -0.141369 0.227622 0.042176 0.079 Uiso 1 1 calc R U . . .
H54B H -0.015854 0.272617 0.069334 0.079 Uiso 1 1 calc R U . . .
H54C H -0.125504 0.263621 0.110301 0.079 Uiso 1 1 calc R U . . .
C55 C 0.0428(7) 0.2226(3) 0.2230(4) 0.0397(15) Uani 1 1 d . . . . .
H55A H -0.008669 0.262002 0.210579 0.048 Uiso 1 1 calc R U . . .
H55B H 0.119506 0.238989 0.252890 0.048 Uiso 1 1 calc R U . . .
C56 C -0.0320(7) 0.1729(4) 0.2573(4) 0.0454(17) Uani 1 1 d . . . . .
H56A H -0.113888 0.161381 0.230433 0.068 Uiso 1 1 calc R U . . .
H56B H -0.045069 0.193461 0.297140 0.068 Uiso 1 1 calc R U . . .
H56C H 0.014784 0.131942 0.266636 0.068 Uiso 1 1 calc R U . . .
C57 C 0.7082(8) 0.1254(4) 0.3597(5) 0.068(3) Uani 1 1 d . . . . .
H57A H 0.780695 0.118170 0.394197 0.082 Uiso 1 1 calc R U . . .
H57B H 0.723746 0.169694 0.340636 0.082 Uiso 1 1 calc R U . . .
C58 C 0.7039(9) 0.0714(4) 0.3098(5) 0.066(2) Uani 1 1 d . . . . .
H58A H 0.640198 0.081391 0.272692 0.099 Uiso 1 1 calc R U . . .
H58B H 0.682035 0.027522 0.326991 0.099 Uiso 1 1 calc R U . . .
H58C H 0.786697 0.070047 0.297336 0.099 Uiso 1 1 calc R U . . .
C59 C 0.5499(9) 0.0645(4) 0.4119(4) 0.056(2) Uani 1 1 d . . . . .
H59A H 0.532976 0.030358 0.377234 0.067 Uiso 1 1 calc R U . . .
H59B H 0.469366 0.071519 0.426363 0.067 Uiso 1 1 calc R U . . .
C60 C 0.6445(13) 0.0375(6) 0.4672(5) 0.103(5) Uani 1 1 d . . . . .
H60A H 0.725220 0.031597 0.453576 0.154 Uiso 1 1 calc R U . . .
H60B H 0.611788 -0.006096 0.480546 0.154 Uiso 1 1 calc R U . . .
H60C H 0.657028 0.069604 0.502903 0.154 Uiso 1 1 calc R U . . .
C61 C 0.2730(7) 0.1688(4) 0.3804(3) 0.0389(15) Uani 1 1 d . . . . .
H61A H 0.280904 0.166816 0.335092 0.047 Uiso 1 1 calc R U . . .
H61B H 0.214794 0.204773 0.385108 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2141(9) 0.1010(4) 0.3981(4) 0.050(2) Uani 1 1 d . . . . .
H62A H 0.127868 0.094735 0.374102 0.076 Uiso 1 1 calc R U . . .
H62B H 0.212406 0.100903 0.443663 0.076 Uiso 1 1 calc R U . . .
H62C H 0.264588 0.064226 0.387791 0.076 Uiso 1 1 calc R U . . .
C63 C 0.4086(8) 0.1845(4) 0.4878(3) 0.0456(18) Uani 1 1 d . . . . .
H63A H 0.495352 0.199766 0.508112 0.055 Uiso 1 1 calc R U . . .
H63B H 0.394779 0.136966 0.499805 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3145(10) 0.2277(4) 0.5135(4) 0.062(2) Uani 1 1 d . . . . .
H64A H 0.228331 0.213327 0.493255 0.092 Uiso 1 1 calc R U . . .
H64B H 0.330932 0.275289 0.504132 0.092 Uiso 1 1 calc R U . . .
H64C H 0.324132 0.222004 0.559529 0.092 Uiso 1 1 calc R U . . .
C67 C 0.6063(10) 0.3232(4) 0.4318(5) 0.064(2) Uani 1 1 d . U . . .
H67A H 0.536675 0.330753 0.395908 0.077 Uiso 0.525(17) 1 calc R U P A 1
H67B H 0.573604 0.332988 0.470996 0.077 Uiso 0.525(17) 1 calc R U P A 1
H67C H 0.689920 0.345707 0.448130 0.077 Uiso 0.475(17) 1 calc R U P A 2
H67D H 0.583803 0.335864 0.386651 0.077 Uiso 0.475(17) 1 calc R U P A 2
C69 C 0.2050(10) 0.3600(4) 0.3957(4) 0.058(2) Uani 1 1 d . . . . .
H69A H 0.243304 0.375018 0.439401 0.070 Uiso 1 1 calc R U . . .
H69B H 0.246919 0.318992 0.386052 0.070 Uiso 1 1 calc R U . . .
C70 C 0.0645(11) 0.3421(5) 0.3932(5) 0.078(3) Uani 1 1 d . . . . .
H70A H 0.029677 0.318477 0.353105 0.117 Uiso 1 1 calc R U . . .
H70B H 0.019823 0.383518 0.395941 0.117 Uiso 1 1 calc R U . . .
H70C H 0.054073 0.312803 0.428815 0.117 Uiso 1 1 calc R U . . .
C71 C 0.1963(8) 0.4818(3) 0.3647(4) 0.0459(18) Uani 1 1 d . . . . .
H71A H 0.103250 0.483713 0.357020 0.055 Uiso 1 1 calc R U . . .
H71B H 0.228647 0.512929 0.334706 0.055 Uiso 1 1 calc R U . . .
C72 C 0.2481(9) 0.5058(4) 0.4312(4) 0.057(2) Uani 1 1 d . . . . .
H72A H 0.233921 0.553892 0.435059 0.086 Uiso 1 1 calc R U . . .
H72B H 0.338850 0.498838 0.441133 0.086 Uiso 1 1 calc R U . . .
H72C H 0.205484 0.480200 0.460995 0.086 Uiso 1 1 calc R U . . .
C73 C 0.4934(7) 0.4628(4) 0.3230(4) 0.055(2) Uani 1 1 d . . . . .
H73A H 0.507831 0.419406 0.345261 0.066 Uiso 1 1 calc R U . . .
H73B H 0.473358 0.495851 0.353869 0.066 Uiso 1 1 calc R U . . .
C74 C 0.6145(7) 0.4871(5) 0.3020(5) 0.072(3) Uani 1 1 d . . . . .
H74A H 0.631918 0.456793 0.268745 0.107 Uiso 1 1 calc R U . . .
H74B H 0.684410 0.487286 0.338294 0.107 Uiso 1 1 calc R U . . .
H74C H 0.605581 0.532894 0.285281 0.107 Uiso 1 1 calc R U . . .
C75 C 0.3535(7) 0.5124(3) 0.2310(3) 0.0380(15) Uani 1 1 d . . . . .
H75A H 0.385139 0.553522 0.256500 0.046 Uiso 1 1 calc R U . . .
H75B H 0.260825 0.514410 0.218709 0.046 Uiso 1 1 calc R U . . .
C76 C 0.4108(8) 0.5128(4) 0.1715(4) 0.055(2) Uani 1 1 d . . . . .
H76A H 0.384155 0.470968 0.147176 0.082 Uiso 1 1 calc R U . . .
H76B H 0.503034 0.515955 0.183209 0.082 Uiso 1 1 calc R U . . .
H76C H 0.382291 0.551575 0.145468 0.082 Uiso 1 1 calc R U . . .
C77 C 0.0257(7) 0.4143(4) 0.2325(4) 0.0468(17) Uani 1 1 d . . . . .
H77A H 0.016615 0.402577 0.276352 0.056 Uiso 1 1 calc R U . . .
H77B H -0.031602 0.382927 0.203287 0.056 Uiso 1 1 calc R U . . .
C78 C -0.0161(8) 0.4863(4) 0.2192(5) 0.061(2) Uani 1 1 d . . . . .
H78A H -0.007737 0.498507 0.175832 0.092 Uiso 1 1 calc R U . . .
H78B H 0.037105 0.517634 0.249365 0.092 Uiso 1 1 calc R U . . .
H78C H -0.104314 0.488860 0.223997 0.092 Uiso 1 1 calc R U . . .
C79 C 0.1709(7) 0.3768(4) 0.1625(3) 0.0429(16) Uani 1 1 d . . . . .
H79A H 0.131267 0.330519 0.157248 0.051 Uiso 1 1 calc R U . . .
H79B H 0.262119 0.373287 0.162456 0.051 Uiso 1 1 calc R U . . .
C80 C 0.1150(8) 0.4180(4) 0.1060(3) 0.053(2) Uani 1 1 d . . . . .
H80A H 0.128971 0.396294 0.066883 0.079 Uiso 1 1 calc R U . . .
H80B H 0.155556 0.463478 0.109733 0.079 Uiso 1 1 calc R U . . .
H80C H 0.024206 0.420882 0.104744 0.079 Uiso 1 1 calc R U . . .
C65A C 0.7037(16) 0.2285(8) 0.4928(8) 0.050(4) Uani 0.58(2) 1 d . . P B 1
H65A H 0.687830 0.179508 0.498310 0.060 Uiso 0.58(2) 1 calc R U P B 1
H65B H 0.679365 0.252624 0.528879 0.060 Uiso 0.58(2) 1 calc R U P B 1
C66A C 0.8469(16) 0.2439(8) 0.4922(9) 0.064(6) Uani 0.58(2) 1 d . . P B 1
H66A H 0.869309 0.222743 0.454714 0.097 Uiso 0.58(2) 1 calc R U P B 1
H66B H 0.897357 0.225867 0.530662 0.097 Uiso 0.58(2) 1 calc R U P B 1
H66C H 0.863830 0.292870 0.490970 0.097 Uiso 0.58(2) 1 calc R U P B 1
C68A C 0.7006(16) 0.3738(7) 0.4280(9) 0.066(6) Uani 0.525(17) 1 d . . P A 1
H68A H 0.773431 0.367505 0.461792 0.099 Uiso 0.525(17) 1 calc R U P A 1
H68B H 0.667446 0.418203 0.432925 0.099 Uiso 0.525(17) 1 calc R U P A 1
H68C H 0.726592 0.370810 0.386613 0.099 Uiso 0.525(17) 1 calc R U P A 1
C65B C 0.760(3) 0.2342(9) 0.4673(13) 0.055(7) Uani 0.42(2) 1 d . . P B 2
H65C H 0.772205 0.185469 0.462453 0.066 Uiso 0.42(2) 1 calc R U P B 2
H65D H 0.823816 0.259663 0.447647 0.066 Uiso 0.42(2) 1 calc R U P B 2
C66B C 0.7797(19) 0.2516(10) 0.5353(10) 0.053(6) Uani 0.42(2) 1 d . . P B 2
H66D H 0.767625 0.299855 0.540363 0.079 Uiso 0.42(2) 1 calc R U P B 2
H66E H 0.865635 0.241505 0.555441 0.079 Uiso 0.42(2) 1 calc R U P B 2
H66F H 0.718909 0.225164 0.555348 0.079 Uiso 0.42(2) 1 calc R U P B 2
C68B C 0.519(3) 0.3548(11) 0.4638(10) 0.081(7) Uani 0.475(17) 1 d . U P A 2
H68D H 0.432745 0.343774 0.441483 0.122 Uiso 0.475(17) 1 calc R U P A 2
H68E H 0.535640 0.403824 0.464419 0.122 Uiso 0.475(17) 1 calc R U P A 2
H68F H 0.528741 0.338402 0.507465 0.122 Uiso 0.475(17) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
0 0 -1 0.0096
0 0 1 0.0096
0 -1 0 0.0119
0 1 0 0.0119
-1 0 -1 0.0674
1 0 1 0.0634
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 C17 95.8(3) . . ?
C19 Se2 C20 93.1(3) . . ?
C36 Se3 C37 93.1(3) . . ?
C39 Se4 C40 94.3(3) . . ?
C2 C1 C14 119.8(6) . . ?
C2 C1 C15 120.3(6) . . ?
C14 C1 C15 119.8(6) . . ?
C1 C2 C3 124.6(6) . . ?
C1 C2 C11 119.0(6) . . ?
C11 C2 C3 116.4(5) . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C4 107.9(5) . . ?
C2 C3 C23 110.4(5) . . ?
C4 C3 H3 108.7 . . ?
C4 C3 C23 112.4(5) . . ?
C23 C3 H3 108.7 . . ?
C5 C4 C3 123.2(5) . . ?
C9 C4 C3 118.0(5) . . ?
C9 C4 C5 118.6(6) . . ?
C4 C5 C18 120.4(6) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 C18 119.3(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 116.2(5) . . ?
C8 C9 C4 120.3(6) . . ?
C8 C9 C10 123.5(5) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 108.6(5) . . ?
C9 C10 C30 112.5(5) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C30 111.2(5) . . ?
C30 C10 H10 108.1 . . ?
C2 C11 C10 117.4(5) . . ?
C12 C11 C2 120.7(6) . . ?
C12 C11 C10 121.8(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C1 C14 H14 119.4 . . ?
C13 C14 C1 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C1 179.6(7) . . ?
C15 C16 Se1 173.7(6) . . ?
F1 C17 Se1 115.6(6) . . ?
F2 C17 Se1 115.3(5) . . ?
F2 C17 F1 103.8(7) . . ?
F3 C17 Se1 108.3(5) . . ?
F3 C17 F1 108.0(6) . . ?
F3 C17 F2 105.1(6) . . ?
C19 C18 C5 177.5(7) . . ?
C18 C19 Se2 179.8(7) . . ?
F4 C20 Se2 115.4(5) . . ?
F4 C20 F5 106.9(7) . . ?
F4 C20 F6 107.4(7) . . ?
F5 C20 Se2 107.7(5) . . ?
F6 C20 Se2 114.2(5) . . ?
F6 C20 F5 104.6(6) . . ?
C22 C21 C34 119.2(6) . . ?
C22 C21 C35 120.5(6) . . ?
C34 C21 C35 120.3(6) . . ?
C21 C22 C23 123.5(6) . . ?
C31 C22 C21 119.8(6) . . ?
C31 C22 C23 116.7(5) . . ?
C3 C23 H23 108.1 . . ?
C22 C23 C3 112.2(5) . . ?
C22 C23 H23 108.1 . . ?
C24 C23 C3 114.2(5) . . ?
C24 C23 C22 106.0(5) . . ?
C24 C23 H23 108.1 . . ?
C25 C24 C23 123.5(5) . . ?
C29 C24 C23 117.0(5) . . ?
C29 C24 C25 119.4(5) . . ?
C24 C25 C38 119.3(5) . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 C38 121.3(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C30 117.0(5) . . ?
C28 C29 C24 119.7(6) . . ?
C28 C29 C30 123.2(5) . . ?
C10 C30 H30 108.3 . . ?
C29 C30 C10 112.8(5) . . ?
C29 C30 H30 108.3 . . ?
C31 C30 C10 111.4(5) . . ?
C31 C30 C29 107.8(5) . . ?
C31 C30 H30 108.3 . . ?
C22 C31 C30 117.6(5) . . ?
C22 C31 C32 120.7(6) . . ?
C32 C31 C30 121.6(6) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(6) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C21 C34 H34 119.6 . . ?
C33 C34 C21 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C21 178.5(8) . . ?
C35 C36 Se3 177.7(7) . . ?
F7 C37 Se3 107.1(6) . . ?
F8 C37 Se3 113.6(6) . . ?
F8 C37 F7 105.3(7) . . ?
F9 C37 Se3 116.0(6) . . ?
F9 C37 F7 106.6(7) . . ?
F9 C37 F8 107.5(8) . . ?
C39 C38 C25 175.1(7) . . ?
C38 C39 Se4 178.3(6) . . ?
F10 C40 Se4 108.4(5) . . ?
F11 C40 Se4 113.9(5) . . ?
F11 C40 F10 106.0(6) . . ?
F11 C40 F12 105.7(6) . . ?
F12 C40 Se4 115.6(5) . . ?
F12 C40 F10 106.7(6) . . ?
N2 P1 N1 108.9(3) . . ?
N2 P1 N3 108.8(3) . . ?
N2 P1 N4 112.9(3) . . ?
N3 P1 N1 109.0(3) . . ?
N4 P1 N1 105.3(3) . . ?
N4 P1 N3 111.8(3) . . ?
N2 P2 N5 112.8(3) . . ?
N2 P2 N6 110.5(3) . . ?
N2 P2 N7 111.3(3) . . ?
N5 P2 N7 104.2(3) . . ?
N6 P2 N5 109.2(3) . . ?
N6 P2 N7 108.6(3) . . ?
N3 P3 N8 111.9(3) . . ?
N3 P3 N9 113.1(3) . . ?
N3 P3 N10 111.9(3) . . ?
N8 P3 N9 107.8(3) . . ?
N10 P3 N8 103.8(3) . . ?
N10 P3 N9 107.9(3) . . ?
N4 P4 N11 105.8(3) . . ?
N4 P4 N12 113.1(3) . . ?
N4 P4 N13 116.7(3) . . ?
N11 P4 N12 109.0(3) . . ?
N13 P4 N11 108.8(3) . . ?
N13 P4 N12 103.4(3) . . ?
P1 N1 H1 108(5) . . ?
C41 N1 P1 129.7(4) . . ?
C41 N1 H1 117(5) . . ?
P2 N2 P1 174.0(4) . . ?
P3 N3 P1 151.6(4) . . ?
P4 N4 P1 143.3(4) . . ?
C45 N5 P2 117.6(5) . . ?
C47 N5 P2 126.0(5) . . ?
C47 N5 C45 116.1(6) . . ?
C49 N6 P2 120.6(5) . . ?
C51 N6 P2 123.3(5) . . ?
C51 N6 C49 115.2(5) . . ?
C53 N7 P2 124.4(5) . . ?
C53 N7 C55 116.5(6) . . ?
C55 N7 P2 117.7(4) . . ?
C57 N8 P3 118.6(5) . . ?
C57 N8 C59 116.1(6) . . ?
C59 N8 P3 125.2(5) . . ?
C61 N9 P3 121.4(4) . . ?
C63 N9 P3 121.7(5) . . ?
C63 N9 C61 116.3(6) . . ?
C67 N10 P3 119.1(5) . . ?
C67 N10 C65A 112.3(8) . . ?
C67 N10 C65B 112.0(9) . . ?
C65A N10 P3 123.7(7) . . ?
C65B N10 P3 127.5(8) . . ?
C69 N11 P4 121.0(5) . . ?
C69 N11 C71 117.9(6) . . ?
C71 N11 P4 120.6(4) . . ?
C73 N12 P4 114.8(5) . . ?
C75 N12 P4 124.2(4) . . ?
C75 N12 C73 114.6(5) . . ?
C77 N13 P4 124.8(5) . . ?
C77 N13 C79 115.5(6) . . ?
C79 N13 P4 116.0(5) . . ?
N1 C41 C42 110.9(7) . . ?
N1 C41 C43 106.2(6) . . ?
N1 C41 C44 109.3(5) . . ?
C42 C41 C43 111.0(7) . . ?
C42 C41 C44 109.9(6) . . ?
C44 C41 C43 109.6(7) . . ?
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 108.6 . . ?
N5 C45 H45B 108.6 . . ?
N5 C45 C46 114.7(7) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
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 108.7 . . ?
N5 C47 H47B 108.7 . . ?
N5 C47 C48 114.2(6) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
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 108.7 . . ?
N6 C49 H49B 108.7 . . ?
N6 C49 C50 114.2(6) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
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 108.9 . . ?
N6 C51 H51B 108.9 . . ?
N6 C51 C52 113.5(6) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
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 108.9 . . ?
N7 C53 H53B 108.9 . . ?
N7 C53 C54 113.2(6) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
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 108.6 . . ?
N7 C55 H55B 108.6 . . ?
N7 C55 C56 114.8(6) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
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 115.2(7) . . ?
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 109.1 . . ?
N8 C59 H59B 109.1 . . ?
N8 C59 C60 112.6(9) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
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 108.6 . . ?
N9 C61 H61B 108.6 . . ?
N9 C61 C62 114.7(6) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
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 108.9 . . ?
N9 C63 H63B 108.9 . . ?
N9 C63 C64 113.5(6) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
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 C67 H67A 106.2 . . ?
N10 C67 H67B 106.2 . . ?
N10 C67 H67C 106.1 . . ?
N10 C67 H67D 106.1 . . ?
H67A C67 H67B 106.4 . . ?
H67C C67 H67D 106.3 . . ?
C68A C67 N10 124.4(11) . . ?
C68A C67 H67A 106.2 . . ?
C68A C67 H67B 106.2 . . ?
C68B C67 N10 124.8(12) . . ?
C68B C67 H67C 106.1 . . ?
C68B C67 H67D 106.1 . . ?
N11 C69 H69A 108.9 . . ?
N11 C69 H69B 108.9 . . ?
N11 C69 C70 113.4(8) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
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(6) . . ?
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 108.5 . . ?
N12 C73 H73B 108.5 . . ?
N12 C73 C74 114.9(7) . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
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 108.8 . . ?
N12 C75 H75B 108.8 . . ?
N12 C75 C76 113.7(6) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
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 108.7 . . ?
N13 C77 H77B 108.7 . . ?
N13 C77 C78 114.3(6) . . ?
H77A C77 H77B 107.6 . . ?
C78 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
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 . . ?
N13 C79 H79A 108.5 . . ?
N13 C79 H79B 108.5 . . ?
N13 C79 C80 115.0(6) . . ?
H79A C79 H79B 107.5 . . ?
C80 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
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 . . ?
N10 C65A H65A 109.6 . . ?
N10 C65A H65B 109.6 . . ?
N10 C65A C66A 110.2(14) . . ?
H65A C65A H65B 108.1 . . ?
C66A C65A H65A 109.6 . . ?
C66A C65A H65B 109.6 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67 C68A H68A 109.5 . . ?
C67 C68A H68B 109.5 . . ?
C67 C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
N10 C65B H65C 109.2 . . ?
N10 C65B H65D 109.2 . . ?
H65C C65B H65D 107.9 . . ?
C66B C65B N10 112(2) . . ?
C66B C65B H65C 109.2 . . ?
C66B C65B H65D 109.2 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C67 C68B H68D 109.5 . . ?
C67 C68B H68E 109.5 . . ?
C67 C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 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 1.814(6) . ?
Se1 C17 1.945(8) . ?
Se2 C19 1.820(7) . ?
Se2 C20 1.961(8) . ?
Se3 C36 1.814(7) . ?
Se3 C37 1.957(8) . ?
Se4 C39 1.825(7) . ?
Se4 C40 1.971(7) . ?
F1 C17 1.349(9) . ?
F2 C17 1.343(10) . ?
F3 C17 1.341(8) . ?
F4 C20 1.313(9) . ?
F5 C20 1.352(8) . ?
F6 C20 1.323(8) . ?
F7 C37 1.350(9) . ?
F8 C37 1.342(10) . ?
F9 C37 1.310(10) . ?
F10 C40 1.348(8) . ?
F11 C40 1.316(8) . ?
F12 C40 1.319(9) . ?
C1 C2 1.390(9) . ?
C1 C14 1.405(9) . ?
C1 C15 1.419(9) . ?
C2 C3 1.500(8) . ?
C2 C11 1.416(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.516(8) . ?
C3 C23 1.607(8) . ?
C4 C5 1.418(8) . ?
C4 C9 1.407(8) . ?
C5 C6 1.393(9) . ?
C5 C18 1.449(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(9) . ?
C9 C10 1.503(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.521(8) . ?
C10 C30 1.597(9) . ?
C11 C12 1.403(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.224(9) . ?
C18 C19 1.205(9) . ?
C21 C22 1.398(9) . ?
C21 C34 1.408(9) . ?
C21 C35 1.420(10) . ?
C22 C23 1.529(8) . ?
C22 C31 1.390(9) . ?
C23 H23 1.0000 . ?
C23 C24 1.513(8) . ?
C24 C25 1.419(8) . ?
C24 C29 1.403(8) . ?
C25 C26 1.402(8) . ?
C25 C38 1.456(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(8) . ?
C29 C30 1.499(9) . ?
C30 H30 1.0000 . ?
C30 C31 1.496(9) . ?
C31 C32 1.430(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.206(10) . ?
C38 C39 1.169(9) . ?
P1 N1 1.653(5) . ?
P1 N2 1.562(5) . ?
P1 N3 1.603(6) . ?
P1 N4 1.594(5) . ?
P2 N2 1.540(5) . ?
P2 N5 1.651(6) . ?
P2 N6 1.644(5) . ?
P2 N7 1.665(5) . ?
P3 N3 1.537(6) . ?
P3 N8 1.651(6) . ?
P3 N9 1.655(6) . ?
P3 N10 1.642(6) . ?
P4 N4 1.568(5) . ?
P4 N11 1.650(6) . ?
P4 N12 1.665(5) . ?
P4 N13 1.648(5) . ?
N1 H1 0.8800(13) . ?
N1 C41 1.486(8) . ?
N5 C45 1.473(8) . ?
N5 C47 1.455(8) . ?
N6 C49 1.490(8) . ?
N6 C51 1.474(8) . ?
N7 C53 1.462(8) . ?
N7 C55 1.471(9) . ?
N8 C57 1.452(10) . ?
N8 C59 1.465(9) . ?
N9 C61 1.479(9) . ?
N9 C63 1.467(9) . ?
N10 C67 1.469(10) . ?
N10 C65A 1.492(15) . ?
N10 C65B 1.55(2) . ?
N11 C69 1.460(8) . ?
N11 C71 1.467(8) . ?
N12 C73 1.490(9) . ?
N12 C75 1.468(8) . ?
N13 C77 1.463(9) . ?
N13 C79 1.487(9) . ?
C41 C42 1.517(11) . ?
C41 C43 1.531(10) . ?
C41 C44 1.525(10) . ?
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 1.500(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.513(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.507(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.533(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.504(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.533(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.537(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.535(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C67 C68A 1.406(17) . ?
C67 C68B 1.43(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.532(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.500(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.515(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.516(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.530(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.511(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.56(2) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.47(4) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 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 -136.2(6) . . . . ?
C1 C2 C3 C23 100.6(7) . . . . ?
C1 C2 C11 C10 -179.1(6) . . . . ?
C1 C2 C11 C12 -2.2(9) . . . . ?
C2 C1 C14 C13 -2.1(10) . . . . ?
C2 C3 C4 C5 128.6(6) . . . . ?
C2 C3 C4 C9 -46.6(7) . . . . ?
C2 C3 C23 C22 1.3(7) . . . . ?
C2 C3 C23 C24 121.9(6) . . . . ?
C2 C11 C12 C13 0.7(9) . . . . ?
C3 C2 C11 C10 -0.6(8) . . . . ?
C3 C2 C11 C12 176.3(6) . . . . ?
C3 C4 C5 C6 -178.8(6) . . . . ?
C3 C4 C5 C18 0.8(9) . . . . ?
C3 C4 C9 C8 -179.9(6) . . . . ?
C3 C4 C9 C10 1.3(8) . . . . ?
C3 C23 C24 C25 107.9(7) . . . . ?
C3 C23 C24 C29 -76.0(7) . . . . ?
C4 C3 C23 C22 -119.3(5) . . . . ?
C4 C3 C23 C24 1.3(7) . . . . ?
C4 C5 C6 C7 0.9(10) . . . . ?
C4 C9 C10 C11 43.9(7) . . . . ?
C4 C9 C10 C30 -79.6(7) . . . . ?
C5 C4 C9 C8 4.7(9) . . . . ?
C5 C4 C9 C10 -174.1(5) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C7 C8 C9 C4 -3.0(10) . . . . ?
C7 C8 C9 C10 175.7(6) . . . . ?
C8 C9 C10 C11 -134.8(6) . . . . ?
C8 C9 C10 C30 101.7(7) . . . . ?
C9 C4 C5 C6 -3.6(9) . . . . ?
C9 C4 C5 C18 175.9(6) . . . . ?
C9 C10 C11 C2 -44.9(7) . . . . ?
C9 C10 C11 C12 138.3(6) . . . . ?
C9 C10 C30 C29 1.3(7) . . . . ?
C9 C10 C30 C31 122.6(6) . . . . ?
C10 C11 C12 C13 177.4(6) . . . . ?
C10 C30 C31 C22 -77.9(7) . . . . ?
C10 C30 C31 C32 102.3(7) . . . . ?
C11 C2 C3 C4 45.4(7) . . . . ?
C11 C2 C3 C23 -77.8(7) . . . . ?
C11 C10 C30 C29 -120.8(6) . . . . ?
C11 C10 C30 C31 0.6(7) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C1 0.5(10) . . . . ?
C14 C1 C2 C3 -175.5(6) . . . . ?
C14 C1 C2 C11 2.9(9) . . . . ?
C15 C1 C2 C3 5.3(10) . . . . ?
C15 C1 C2 C11 -176.3(6) . . . . ?
C15 C1 C14 C13 177.2(6) . . . . ?
C18 C5 C6 C7 -178.6(6) . . . . ?
C21 C22 C23 C3 -100.0(7) . . . . ?
C21 C22 C23 C24 134.7(6) . . . . ?
C21 C22 C31 C30 178.7(5) . . . . ?
C21 C22 C31 C32 -1.5(9) . . . . ?
C22 C21 C34 C33 -1.3(10) . . . . ?
C22 C23 C24 C25 -128.1(6) . . . . ?
C22 C23 C24 C29 48.0(7) . . . . ?
C22 C31 C32 C33 1.0(9) . . . . ?
C23 C3 C4 C5 -109.3(6) . . . . ?
C23 C3 C4 C9 75.5(7) . . . . ?
C23 C22 C31 C30 -0.3(8) . . . . ?
C23 C22 C31 C32 179.5(5) . . . . ?
C23 C24 C25 C26 178.6(6) . . . . ?
C23 C24 C25 C38 2.7(9) . . . . ?
C23 C24 C29 C28 -179.2(6) . . . . ?
C23 C24 C29 C30 -3.0(8) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C24 C29 C30 C10 78.8(7) . . . . ?
C24 C29 C30 C31 -44.6(7) . . . . ?
C25 C24 C29 C28 -2.9(9) . . . . ?
C25 C24 C29 C30 173.3(6) . . . . ?
C25 C26 C27 C28 -2.5(10) . . . . ?
C26 C27 C28 C29 2.3(10) . . . . ?
C27 C28 C29 C24 0.5(10) . . . . ?
C27 C28 C29 C30 -175.5(6) . . . . ?
C28 C29 C30 C10 -105.1(7) . . . . ?
C28 C29 C30 C31 131.5(6) . . . . ?
C29 C24 C25 C26 2.7(9) . . . . ?
C29 C24 C25 C38 -173.3(6) . . . . ?
C29 C30 C31 C22 46.3(7) . . . . ?
C29 C30 C31 C32 -133.5(6) . . . . ?
C30 C10 C11 C2 79.5(7) . . . . ?
C30 C10 C11 C12 -97.4(7) . . . . ?
C30 C31 C32 C33 -179.3(6) . . . . ?
C31 C22 C23 C3 78.9(6) . . . . ?
C31 C22 C23 C24 -46.4(7) . . . . ?
C31 C32 C33 C34 -0.6(10) . . . . ?
C32 C33 C34 C21 0.8(10) . . . . ?
C34 C21 C22 C23 -179.4(6) . . . . ?
C34 C21 C22 C31 1.7(9) . . . . ?
C35 C21 C22 C23 -2.2(9) . . . . ?
C35 C21 C22 C31 178.9(6) . . . . ?
C35 C21 C34 C33 -178.5(6) . . . . ?
C38 C25 C26 C27 175.9(6) . . . . ?
P1 N1 C41 C42 -81.5(8) . . . . ?
P1 N1 C41 C43 157.9(6) . . . . ?
P1 N1 C41 C44 39.8(10) . . . . ?
P2 N5 C45 C46 -136.1(6) . . . . ?
P2 N5 C47 C48 -112.7(7) . . . . ?
P2 N6 C49 C50 -112.1(7) . . . . ?
P2 N6 C51 C52 -138.7(6) . . . . ?
P2 N7 C53 C54 -125.0(6) . . . . ?
P2 N7 C55 C56 -98.8(6) . . . . ?
P3 N8 C57 C58 -124.7(7) . . . . ?
P3 N8 C59 C60 -120.3(7) . . . . ?
P3 N9 C61 C62 120.2(6) . . . . ?
P3 N9 C63 C64 132.8(6) . . . . ?
P3 N10 C67 C68A -132.6(11) . . . . ?
P3 N10 C67 C68B 78.8(15) . . . . ?
P3 N10 C65A C66A 124.2(11) . . . . ?
P3 N10 C65B C66B -129.2(12) . . . . ?
P4 N11 C69 C70 -102.5(8) . . . . ?
P4 N11 C71 C72 -136.9(6) . . . . ?
P4 N12 C73 C74 151.6(6) . . . . ?
P4 N12 C75 C76 -114.7(6) . . . . ?
P4 N13 C77 C78 106.8(7) . . . . ?
P4 N13 C79 C80 -143.9(6) . . . . ?
N1 P1 N3 P3 138.5(9) . . . . ?
N1 P1 N4 P4 25.1(7) . . . . ?
N2 P1 N1 C41 -79.2(7) . . . . ?
N2 P1 N3 P3 -102.8(10) . . . . ?
N2 P1 N4 P4 -93.6(7) . . . . ?
N2 P2 N5 C45 -48.2(6) . . . . ?
N2 P2 N5 C47 125.5(6) . . . . ?
N2 P2 N6 C49 -33.9(6) . . . . ?
N2 P2 N6 C51 157.7(5) . . . . ?
N2 P2 N7 C53 154.7(5) . . . . ?
N2 P2 N7 C55 -39.4(6) . . . . ?
N3 P1 N1 C41 39.4(8) . . . . ?
N3 P1 N4 P4 143.3(6) . . . . ?
N3 P3 N8 C57 54.0(7) . . . . ?
N3 P3 N8 C59 -122.4(7) . . . . ?
N3 P3 N9 C61 31.2(6) . . . . ?
N3 P3 N9 C63 -158.7(5) . . . . ?
N3 P3 N10 C67 46.8(8) . . . . ?
N3 P3 N10 C65A -160.1(11) . . . . ?
N3 P3 N10 C65B -118.3(16) . . . . ?
N4 P1 N1 C41 159.4(7) . . . . ?
N4 P1 N3 P3 22.6(10) . . . . ?
N4 P4 N11 C69 -18.9(7) . . . . ?
N4 P4 N11 C71 168.7(6) . . . . ?
N4 P4 N12 C73 -61.8(6) . . . . ?
N4 P4 N12 C75 147.8(5) . . . . ?
N4 P4 N13 C77 108.6(6) . . . . ?
N4 P4 N13 C79 -48.8(6) . . . . ?
N5 P2 N6 C49 90.7(6) . . . . ?
N5 P2 N6 C51 -77.7(6) . . . . ?
N5 P2 N7 C53 32.9(6) . . . . ?
N5 P2 N7 C55 -161.2(5) . . . . ?
N6 P2 N5 C45 -171.4(5) . . . . ?
N6 P2 N5 C47 2.3(7) . . . . ?
N6 P2 N7 C53 -83.4(6) . . . . ?
N6 P2 N7 C55 82.5(5) . . . . ?
N7 P2 N5 C45 72.7(6) . . . . ?
N7 P2 N5 C47 -113.6(6) . . . . ?
N7 P2 N6 C49 -156.2(5) . . . . ?
N7 P2 N6 C51 35.3(6) . . . . ?
N8 P3 N3 P1 149.2(9) . . . . ?
N8 P3 N9 C61 -93.1(6) . . . . ?
N8 P3 N9 C63 77.0(6) . . . . ?
N8 P3 N10 C67 167.6(7) . . . . ?
N8 P3 N10 C65A -39.4(11) . . . . ?
N8 P3 N10 C65B 2.4(16) . . . . ?
N9 P3 N3 P1 27.2(11) . . . . ?
N9 P3 N8 C57 179.0(6) . . . . ?
N9 P3 N8 C59 2.6(8) . . . . ?
N9 P3 N10 C67 -78.2(7) . . . . ?
N9 P3 N10 C65A 74.8(11) . . . . ?
N9 P3 N10 C65B 116.6(16) . . . . ?
N10 P3 N3 P1 -94.8(10) . . . . ?
N10 P3 N8 C57 -66.8(7) . . . . ?
N10 P3 N8 C59 116.8(7) . . . . ?
N10 P3 N9 C61 155.4(5) . . . . ?
N10 P3 N9 C63 -34.4(6) . . . . ?
N11 P4 N4 P1 -166.2(6) . . . . ?
N11 P4 N12 C73 55.5(6) . . . . ?
N11 P4 N12 C75 -94.9(6) . . . . ?
N11 P4 N13 C77 -10.8(6) . . . . ?
N11 P4 N13 C79 -168.3(5) . . . . ?
N12 P4 N4 P1 -47.1(7) . . . . ?
N12 P4 N11 C69 -140.7(6) . . . . ?
N12 P4 N11 C71 46.8(7) . . . . ?
N12 P4 N13 C77 -126.5(6) . . . . ?
N12 P4 N13 C79 76.0(5) . . . . ?
N13 P4 N4 P1 72.7(7) . . . . ?
N13 P4 N11 C69 107.2(7) . . . . ?
N13 P4 N11 C71 -65.2(6) . . . . ?
N13 P4 N12 C73 171.0(5) . . . . ?
N13 P4 N12 C75 20.6(6) . . . . ?
C45 N5 C47 C48 61.1(9) . . . . ?
C47 N5 C45 C46 49.5(10) . . . . ?
C49 N6 C51 C52 52.3(9) . . . . ?
C51 N6 C49 C50 57.2(9) . . . . ?
C53 N7 C55 C56 68.2(8) . . . . ?
C55 N7 C53 C54 69.0(8) . . . . ?
C57 N8 C59 C60 63.2(10) . . . . ?
C59 N8 C57 C58 52.0(11) . . . . ?
C61 N9 C63 C64 -56.6(8) . . . . ?
C63 N9 C61 C62 -50.5(8) . . . . ?
C67 N10 C65A C66A -81.1(15) . . . . ?
C67 N10 C65B C66B 65(2) . . . . ?
C69 N11 C71 C72 50.4(10) . . . . ?
C71 N11 C69 C70 70.1(9) . . . . ?
C73 N12 C75 C76 94.8(8) . . . . ?
C75 N12 C73 C74 -55.1(9) . . . . ?
C77 N13 C79 C80 56.5(8) . . . . ?
C79 N13 C77 C78 -95.6(8) . . . . ?
C65A N10 C67 C68A 71.5(16) . . . . ?
C65B N10 C67 C68B -113.9(19) . . . . ?
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 0.5757(8) 11308 30603 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4243(8) 11313 30603 nmt -0.9990 0.0007 0.0020 -0.0007 -1.0006 -0.0010 0.7344
0.0217 0.9997
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
-0.0015 -0.0015 -1.0053 0.0178 0.0591 0.0400
0.0015 0.0015 1.0053 -0.0178 -0.0591 -0.0400
-0.0029 -1.0035 0.0048 -0.0746 0.0094 0.0208
0.0029 1.0035 -0.0048 0.0746 -0.0094 -0.0208
-1.0081 -0.0002 -1.0084 0.0385 -0.0019 0.1714
1.0081 0.0002 1.0084 -0.0385 0.0019 -0.1714
