# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2337865'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was louis52

_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 F6 Se2'
_chemical_formula_sum            'C20 H8 F6 Se2'
_chemical_formula_weight         520.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H8 F6 Se2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3541(3)
_cell_length_b                   35.1101(8)
_cell_length_c                   5.15230(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.864(3)
_cell_angle_gamma                90
_cell_volume                     1826.02(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      31.2730
_cell_measurement_theta_min      1.9900
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    4.110
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0393
0 1 0 0.0393
1 0 0 0.0286
-1 0 0 0.0286
3 -1 -5 0.2345
-3 1 5 0.2345

_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
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
0.0001 -0.9986 0.0000 0.0053 0.0006 0.0195
-0.0001 0.9986 -0.0000 -0.0053 -0.0006 -0.0195
0.9989 0.0007 0.0007 0.0678 0.0005 -0.0184
-0.9989 -0.0007 -0.0007 -0.0678 -0.0005 0.0184
3.0162 -0.9876 -4.9975 0.0669 -0.6867 0.0227
-3.0162 0.9876 4.9975 -0.0669 0.6867 -0.0227

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.208
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  42.00   1.00   55.50    --   26.19  77.00 -30.00   43
  2  ω    -43.00  44.00   1.00   55.50    --   26.19 -57.00  60.00   87
  3  ω     43.00  86.00   1.00   55.50    --   26.19  57.00 -60.00   43
  4  ω     -4.00  37.00   1.00   55.50    --   26.19  77.00-180.00   41
  5  ω    -45.00  41.00   1.00   55.50    --   26.19 -38.00 -60.00   86
  6  ω      3.00  37.00   1.00   55.50    --   26.19  77.00  60.00   34
  7  ω    -41.00  56.00   1.00   55.50    --   26.19 -77.00-150.00   97
  8  ω    -36.00  -6.00   1.00   55.50    --   26.19 -38.00 150.00   30
  9  ω     26.00  63.00   1.00   55.50    --   26.19 -99.00   0.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0678378000
_diffrn_orient_matrix_UB_12      -0.0052840000
_diffrn_orient_matrix_UB_13      0.0286021000
_diffrn_orient_matrix_UB_21      0.0003807000
_diffrn_orient_matrix_UB_22      -0.0005508000
_diffrn_orient_matrix_UB_23      0.1377399000
_diffrn_orient_matrix_UB_31      -0.0183762000
_diffrn_orient_matrix_UB_32      -0.0194925000
_diffrn_orient_matrix_UB_33      -0.0117818000
_diffrn_oxdiff_digest_frames     
;
01aa77d38b845d7409a5bbbaf08a7a47d9005186c98
;
_diffrn_oxdiff_digest_hkl        
;
01cbbac0f2f75577577a7ebfdd39dea1ece525
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4627
_reflns_number_total             6014
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.9090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24114(3) 0.58918(2) 1.09587(6) 0.02335(9) Uani 1 1 d . . . . .
Se2 Se 0.17514(3) 0.70189(2) 0.71812(7) 0.02639(9) Uani 1 1 d . . . . .
F1 F 0.0716(2) 0.58009(8) 0.6032(5) 0.0517(7) Uani 1 1 d . . . . .
F2 F 0.0861(2) 0.53028(7) 0.8401(6) 0.0522(7) Uani 1 1 d . . . . .
F3 F -0.0204(2) 0.57851(8) 0.9359(6) 0.0558(7) Uani 1 1 d . . . . .
F4 F -0.0104(2) 0.71634(8) 0.2528(5) 0.0512(7) Uani 1 1 d . . . . .
F5 F 0.0136(2) 0.65758(7) 0.3367(6) 0.0518(7) Uani 1 1 d . . . . .
F6 F -0.0870(2) 0.69249(8) 0.5704(5) 0.0493(6) Uani 1 1 d . . . . .
C1 C 0.5563(3) 0.55616(8) 0.6770(6) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.5887(3) 0.58547(7) 0.5054(6) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.5226(3) 0.62031(8) 0.4698(5) 0.0152(5) Uani 1 1 d . . . . .
H3 H 0.454969 0.625316 0.563120 0.018 Uiso 1 1 calc R . . . .
C4 C 0.5542(3) 0.64802(8) 0.2989(5) 0.0152(5) Uani 1 1 d . . . . .
C5 C 0.4845(3) 0.68388(8) 0.2536(6) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.5209(3) 0.71061(8) 0.0867(6) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.474746 0.734163 0.058059 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6256(3) 0.70354(8) -0.0424(6) 0.0216(6) Uani 1 1 d . . . . .
H7 H 0.649867 0.722477 -0.154294 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6919(3) 0.66970(8) -0.0072(6) 0.0197(6) Uani 1 1 d . . . . .
H8 H 0.761315 0.665200 -0.096794 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6583(3) 0.64093(8) 0.1625(6) 0.0159(5) Uani 1 1 d . . . . .
C10 C 0.7247(3) 0.60609(8) 0.2006(6) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.793849 0.601302 0.110924 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6919(3) 0.57808(8) 0.3676(6) 0.0168(5) Uani 1 1 d . . . . .
C12 C 0.7586(3) 0.54204(8) 0.4023(6) 0.0193(6) Uani 1 1 d . . . . .
H12 H 0.827111 0.536942 0.311362 0.023 Uiso 1 1 calc R . . . .
C13 C 0.7243(3) 0.51496(8) 0.5653(6) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.768705 0.491099 0.584986 0.024 Uiso 1 1 calc R . . . .
C14 C 0.6233(3) 0.52199(8) 0.7055(6) 0.0199(6) Uani 1 1 d . . . . .
H14 H 0.601698 0.502978 0.820045 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4520(3) 0.56338(8) 0.8129(6) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.3626(3) 0.57241(8) 0.9143(6) 0.0192(6) Uani 1 1 d . . . . .
C17 C 0.0854(3) 0.56815(10) 0.8502(7) 0.0278(7) Uani 1 1 d . . . . .
C18 C 0.3781(3) 0.69120(8) 0.3848(6) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.2906(3) 0.69504(8) 0.5002(6) 0.0210(6) Uani 1 1 d . . . . .
C20 C 0.0133(3) 0.69141(10) 0.4502(7) 0.0285(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.824(3) . ?
Se1 C17 1.960(4) . ?
Se2 C19 1.829(3) . ?
Se2 C20 1.954(4) . ?
F1 C17 1.317(4) . ?
F2 C17 1.330(4) . ?
F3 C17 1.320(4) . ?
F4 C20 1.323(4) . ?
F5 C20 1.324(4) . ?
F6 C20 1.323(4) . ?
C1 C2 1.444(4) . ?
C1 C14 1.377(4) . ?
C1 C15 1.434(4) . ?
C2 C3 1.394(4) . ?
C2 C11 1.432(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 C5 1.444(4) . ?
C4 C9 1.434(4) . ?
C5 C6 1.381(4) . ?
C5 C18 1.438(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(4) . ?
C9 C10 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C12 1.434(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.202(4) . ?
C18 C19 1.197(4) . ?

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 96.28(13) . . ?
C19 Se2 C20 96.70(14) . . ?
C14 C1 C2 120.4(3) . . ?
C14 C1 C15 121.2(3) . . ?
C15 C1 C2 118.4(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 C11 119.5(2) . . ?
C11 C2 C1 118.4(2) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 C9 119.6(2) . . ?
C9 C4 C5 118.4(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C18 121.0(3) . . ?
C18 C5 C4 119.2(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 119.3(3) . . ?
C10 C9 C4 119.0(2) . . ?
C10 C9 C8 121.8(3) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C2 C11 C12 119.4(3) . . ?
C10 C11 C2 119.2(3) . . ?
C10 C11 C12 121.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C1 C14 C13 120.5(3) . . ?
C1 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 174.2(3) . . ?
C15 C16 Se1 173.4(3) . . ?
F1 C17 Se1 113.6(2) . . ?
F1 C17 F2 106.3(3) . . ?
F1 C17 F3 108.4(3) . . ?
F2 C17 Se1 113.0(2) . . ?
F3 C17 Se1 107.8(2) . . ?
F3 C17 F2 107.5(3) . . ?
C19 C18 C5 175.9(3) . . ?
C18 C19 Se2 172.0(3) . . ?
F4 C20 Se2 113.7(2) . . ?
F4 C20 F5 105.8(3) . . ?
F4 C20 F6 108.1(3) . . ?
F5 C20 Se2 113.3(2) . . ?
F6 C20 Se2 107.6(2) . . ?
F6 C20 F5 108.1(3) . . ?

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 -178.8(3) . . . . ?
C1 C2 C11 C10 180.0(3) . . . . ?
C1 C2 C11 C12 0.4(4) . . . . ?
C2 C1 C14 C13 -0.5(4) . . . . ?
C2 C3 C4 C5 178.3(3) . . . . ?
C2 C3 C4 C9 -1.5(4) . . . . ?
C2 C11 C12 C13 0.0(4) . . . . ?
C3 C2 C11 C10 0.3(4) . . . . ?
C3 C2 C11 C12 -179.3(3) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C3 C4 C5 C18 -0.9(4) . . . . ?
C3 C4 C9 C8 -178.7(3) . . . . ?
C3 C4 C9 C10 1.0(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C4 C9 C10 C11 0.1(4) . . . . ?
C5 C4 C9 C8 1.6(4) . . . . ?
C5 C4 C9 C10 -178.8(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C9 C4 C5 C6 -1.4(4) . . . . ?
C9 C4 C5 C18 178.8(3) . . . . ?
C9 C10 C11 C2 -0.8(4) . . . . ?
C9 C10 C11 C12 178.8(3) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C11 C2 C3 C4 0.8(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C1 1.0(5) . . . . ?
C14 C1 C2 C3 179.5(3) . . . . ?
C14 C1 C2 C11 -0.1(4) . . . . ?
C15 C1 C2 C3 0.3(4) . . . . ?
C15 C1 C2 C11 -179.4(3) . . . . ?
C15 C1 C14 C13 178.7(3) . . . . ?
C18 C5 C6 C7 179.9(3) . . . . ?

_olex2_date_sample_data_collection 2022-06-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[1x2THF]2
_database_code_depnum_ccdc_archive 'CCDC 2337868'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was louis50

_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 F6 O2 Se2'
_chemical_formula_sum            'C28 H24 F6 O2 Se2'
_chemical_formula_weight         664.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H24F6O2Se2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9375(6)
_cell_length_b                   11.1688(6)
_cell_length_c                   11.4551(7)
_cell_angle_alpha                96.766(5)
_cell_angle_beta                 98.009(5)
_cell_angle_gamma                103.066(5)
_cell_volume                     1333.55(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      31.8370
_cell_measurement_theta_min      1.9010
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1244
0 0 -1 0.1244
-3 -5 2 0.0553
3 5 -2 0.0553
5 -5 -4 0.1297
-5 5 4 0.1297
5 -4 3 0.0566
-5 4 -3 0.0566

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
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
-0.0026 0.0053 0.9979 -0.0497 0.0171 0.0351
0.0026 -0.0053 -0.9979 0.0497 -0.0171 -0.0351
-3.0137 -4.9677 2.0214 0.1375 0.3888 0.0792
3.0137 4.9677 -2.0214 -0.1375 -0.3888 -0.0792
4.9914 -5.0328 -3.9615 0.0348 0.1320 -0.4581
-4.9914 5.0328 3.9615 -0.0348 -0.1320 0.4581
4.9759 -3.9977 3.0181 -0.3302 0.1921 -0.1895
-4.9759 3.9977 -3.0181 0.3302 -0.1921 0.1895

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.217
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  33.00   1.00   55.50    --   26.03  57.00 150.00   26
  2  ω     68.00  95.00   1.00   55.50    --   26.03  57.00 150.00   27
  3  ω      8.00  88.00   1.00   55.50    --   26.03  38.00 -90.00   80
  4  ω    -36.00  -9.00   1.00   55.50    --   26.03 132.00 -97.62   27
  5  ω      8.00  34.00   1.00   55.50    --   26.03  77.00   0.00   26
  6  ω     39.00 102.00   1.00   55.50    --   26.03-178.00  30.00   63
  7  ω      1.00  40.00   1.00   55.50    --   26.03  77.00-180.00   39
  8  ω      2.00  85.00   1.00   55.50    --   26.03  38.00 150.00   83
  9  ω    -43.00  39.00   1.00   55.50    --   26.03 -57.00   0.00   82
 10  ω      4.00  19.00   1.00   55.50    --   26.03  38.00   0.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0501952000
_diffrn_orient_matrix_UB_12      -0.0174861000
_diffrn_orient_matrix_UB_13      -0.0498117000
_diffrn_orient_matrix_UB_21      -0.0195788000
_diffrn_orient_matrix_UB_22      -0.0593169000
_diffrn_orient_matrix_UB_23      0.0173651000
_diffrn_orient_matrix_UB_31      -0.0407875000
_diffrn_orient_matrix_UB_32      0.0230327000
_diffrn_orient_matrix_UB_33      0.0349748000
_diffrn_oxdiff_digest_frames     
;
0163fff5a67f90c71f639ae9ea9a5b9a8000503448d
;
_diffrn_oxdiff_digest_hkl        
;
015d6567fbafd0881b047c9c212bb063126d7f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6196
_reflns_number_total             8435
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.041
_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)+(0.0293P)²+0.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23374(2) 0.26922(2) 0.33534(2) 0.01757(7) Uani 1 1 d . . . . .
Se2 Se 0.68007(2) 0.40163(2) 0.49023(2) 0.02050(7) Uani 1 1 d . . . . .
F1 F 0.05900(16) 0.03977(15) 0.28646(18) 0.0401(5) Uani 1 1 d . . . . .
F2 F 0.1197(2) 0.11018(15) 0.47338(19) 0.0609(7) Uani 1 1 d . . . . .
F3 F 0.23982(16) 0.02913(14) 0.37327(17) 0.0370(4) Uani 1 1 d . . . . .
F4 F 0.50761(15) 0.17213(14) 0.41420(16) 0.0306(4) Uani 1 1 d . . . . .
F5 F 0.51001(18) 0.25307(15) 0.59490(17) 0.0430(5) Uani 1 1 d . . . . .
F6 F 0.65809(17) 0.16605(15) 0.55205(18) 0.0427(5) Uani 1 1 d . . . . .
C1 C 0.3182(2) 0.1294(2) -0.0206(2) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.4505(2) 0.14150(19) -0.0329(2) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.5501(2) 0.19180(19) 0.0622(2) 0.0143(5) Uani 1 1 d . . . . .
H3 H 0.531440 0.221638 0.137213 0.017 Uiso 1 1 calc R . . . .
C4 C 0.6770(2) 0.1994(2) 0.0499(2) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.7820(2) 0.2514(2) 0.1475(2) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.9046(2) 0.2527(2) 0.1317(2) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.972880 0.285109 0.196743 0.024 Uiso 1 1 calc R . . . .
C7 C 0.9305(2) 0.2060(2) 0.0190(2) 0.0210(5) Uani 1 1 d . . . . .
H7 H 1.015807 0.207829 0.009667 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8344(2) 0.1588(2) -0.0755(2) 0.0197(5) Uani 1 1 d . . . . .
H8 H 0.853696 0.128870 -0.150191 0.024 Uiso 1 1 calc R . . . .
C9 C 0.7043(2) 0.1535(2) -0.0639(2) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.6046(2) 0.1049(2) -0.1596(2) 0.0166(5) Uani 1 1 d . . . . .
H10 H 0.623108 0.076087 -0.234964 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4780(2) 0.0977(2) -0.1468(2) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.3749(2) 0.0456(2) -0.2444(2) 0.0186(5) Uani 1 1 d . . . . .
H12 H 0.392656 0.017838 -0.320441 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2520(2) 0.0354(2) -0.2291(2) 0.0198(5) Uani 1 1 d . . . . .
H13 H 0.184659 0.000057 -0.294296 0.024 Uiso 1 1 calc R . . . .
C14 C 0.2237(2) 0.0772(2) -0.1165(2) 0.0182(5) Uani 1 1 d . . . . .
H14 H 0.137291 0.068834 -0.107341 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2884(2) 0.1715(2) 0.0936(2) 0.0171(5) Uani 1 1 d . . . . .
C16 C 0.2656(2) 0.2067(2) 0.1894(2) 0.0181(5) Uani 1 1 d . . . . .
C17 C 0.1596(3) 0.1023(2) 0.3701(3) 0.0256(6) Uani 1 1 d . . . . .
C18 C 0.7558(2) 0.2997(2) 0.2609(2) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.7262(2) 0.3386(2) 0.3520(2) 0.0200(5) Uani 1 1 d . . . . .
C20 C 0.5828(3) 0.2370(2) 0.5129(3) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.83122(17) 0.62643(16) 0.43211(17) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.9655(3) 0.6439(3) 0.4372(3) 0.0336(7) Uani 1 1 d . . . . .
H25A H 0.986854 0.562591 0.421964 0.040 Uiso 1 1 calc R . . . .
H25B H 1.011623 0.687100 0.517025 0.040 Uiso 1 1 calc R . . . .
C26 C 1.0024(3) 0.7207(3) 0.3436(4) 0.0472(10) Uani 1 1 d . . . . .
H26A H 1.011061 0.810246 0.370636 0.057 Uiso 1 1 calc R . . . .
H26B H 1.082612 0.709044 0.318884 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8918(4) 0.6681(3) 0.2471(3) 0.0496(10) Uani 1 1 d . . . . .
H27A H 0.898759 0.588810 0.203192 0.059 Uiso 1 1 calc R . . . .
H27B H 0.883538 0.727159 0.190098 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7796(3) 0.6475(3) 0.3143(3) 0.0418(8) Uani 1 1 d . . . . .
H28A H 0.743882 0.721450 0.320362 0.050 Uiso 1 1 calc R . . . .
H28B H 0.711576 0.574408 0.272973 0.050 Uiso 1 1 calc R . . . .
O1 O 0.32905(17) 0.50226(15) 0.25047(17) 0.0235(4) Uani 1 1 d . . . . .
C21 C 0.4208(3) 0.5157(3) 0.1715(3) 0.0336(7) Uani 1 1 d . . . . .
H21A H 0.473007 0.454571 0.180528 0.040 Uiso 1 1 calc R . . . .
H21B H 0.478031 0.600421 0.189491 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3452(3) 0.4928(3) 0.0447(3) 0.0354(8) Uani 1 1 d . . . . .
H22A H 0.344117 0.409680 0.002725 0.043 Uiso 1 1 calc R . . . .
H22B H 0.382196 0.556903 -0.001862 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2105(3) 0.5008(2) 0.0626(3) 0.0305(6) Uani 1 1 d . . . . .
H23A H 0.180048 0.559316 0.014136 0.037 Uiso 1 1 calc R . . . .
H23B H 0.149669 0.418059 0.040886 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2264(3) 0.5480(2) 0.1946(3) 0.0248(6) Uani 1 1 d . . . . .
H24A H 0.247717 0.640037 0.209730 0.030 Uiso 1 1 calc R . . . .
H24B H 0.147185 0.515836 0.225535 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.844(3) . ?
Se1 C17 1.969(3) . ?
Se1 O2 3.0215(18) 2_666 ?
Se1 O1 2.9084(17) . ?
Se2 C19 1.838(3) . ?
Se2 C20 1.972(3) . ?
Se2 O2 2.8817(17) . ?
Se2 O1 3.0602(19) 2_666 ?
F1 C17 1.348(3) . ?
F2 C17 1.317(3) . ?
F3 C17 1.327(3) . ?
F4 C20 1.326(3) . ?
F5 C20 1.334(3) . ?
F6 C20 1.335(3) . ?
C1 C2 1.451(3) . ?
C1 C14 1.369(4) . ?
C1 C15 1.444(3) . ?
C2 C3 1.392(3) . ?
C2 C11 1.434(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.447(4) . ?
C4 C9 1.440(3) . ?
C5 C6 1.375(3) . ?
C5 C18 1.439(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(3) . ?
C9 C10 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.435(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.200(3) . ?
C18 C19 1.198(3) . ?
O2 C25 1.429(3) . ?
O2 C28 1.456(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.478(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 C21 1.437(3) . ?
O1 C24 1.437(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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 92.69(11) . . ?
C16 Se1 O2 177.03(8) . 2_666 ?
C16 Se1 O1 80.85(8) . . ?
C17 Se1 O2 87.60(8) . 2_666 ?
C17 Se1 O1 172.28(10) . . ?
O1 Se1 O2 98.64(5) . 2_666 ?
C19 Se2 C20 92.97(11) . . ?
C19 Se2 O2 79.98(8) . . ?
C19 Se2 O1 164.97(9) . 2_666 ?
C20 Se2 O2 172.93(9) . . ?
C20 Se2 O1 88.33(9) . 2_666 ?
O2 Se2 O1 98.34(5) . 2_666 ?
C14 C1 C2 119.9(2) . . ?
C14 C1 C15 120.9(2) . . ?
C15 C1 C2 119.2(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 C11 119.6(2) . . ?
C11 C2 C1 118.2(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.5(2) . . ?
C3 C4 C9 118.9(2) . . ?
C9 C4 C5 118.6(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C18 120.8(2) . . ?
C18 C5 C4 119.0(2) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.7(2) . . ?
C10 C9 C4 119.5(2) . . ?
C10 C9 C8 121.7(2) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C2 C11 C12 119.3(2) . . ?
C10 C11 C2 119.2(2) . . ?
C10 C11 C12 121.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C13 121.4(2) . . ?
C1 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C1 178.9(3) . . ?
C15 C16 Se1 177.0(2) . . ?
F1 C17 Se1 112.02(19) . . ?
F2 C17 Se1 110.46(17) . . ?
F2 C17 F1 107.4(2) . . ?
F2 C17 F3 108.0(2) . . ?
F3 C17 Se1 113.64(17) . . ?
F3 C17 F1 104.9(2) . . ?
C19 C18 C5 175.9(3) . . ?
C18 C19 Se2 178.6(2) . . ?
F4 C20 Se2 113.33(18) . . ?
F4 C20 F5 108.1(2) . . ?
F4 C20 F6 106.7(2) . . ?
F5 C20 Se2 108.59(17) . . ?
F5 C20 F6 107.4(2) . . ?
F6 C20 Se2 112.48(18) . . ?
C25 O2 Se2 120.55(14) . . ?
C25 O2 C28 106.9(2) . . ?
C28 O2 Se2 110.45(16) . . ?
O2 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
O2 C25 C26 107.1(3) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
H26A C26 H26B 109.4 . . ?
C27 C26 C25 100.5(3) . . ?
C27 C26 H26A 111.7 . . ?
C27 C26 H26B 111.7 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C26 C27 C28 103.0(3) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
O2 C28 C27 105.5(3) . . ?
O2 C28 H28A 110.6 . . ?
O2 C28 H28B 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C21 O1 Se1 122.62(14) . . ?
C21 O1 C24 105.0(2) . . ?
C24 O1 Se1 111.27(14) . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
O1 C21 C22 106.7(2) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.1(2) . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 103.7(3) . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
O1 C24 C23 105.4(2) . . ?
O1 C24 H24A 110.7 . . ?
O1 C24 H24B 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?

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
Se1 O1 C21 C22 94.1(2) . . . . ?
Se1 O1 C24 C23 -94.61(18) . . . . ?
Se2 O2 C25 C26 148.20(19) . . . . ?
Se2 O2 C28 C27 -128.4(2) . . . . ?
C1 C2 C3 C4 178.0(2) . . . . ?
C1 C2 C11 C10 -178.0(2) . . . . ?
C1 C2 C11 C12 0.9(3) . . . . ?
C2 C1 C14 C13 -0.7(3) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C9 -0.2(3) . . . . ?
C2 C11 C12 C13 -1.2(3) . . . . ?
C3 C2 C11 C10 0.9(3) . . . . ?
C3 C2 C11 C12 179.8(2) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
C3 C4 C5 C18 -1.4(3) . . . . ?
C3 C4 C9 C8 -178.6(2) . . . . ?
C3 C4 C9 C10 1.2(3) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C9 C10 C11 -1.1(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C5 C4 C9 C10 -179.0(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C11 178.6(2) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
C9 C4 C5 C18 178.80(19) . . . . ?
C9 C10 C11 C2 0.1(3) . . . . ?
C9 C10 C11 C12 -178.8(2) . . . . ?
C10 C11 C12 C13 177.7(2) . . . . ?
C11 C2 C3 C4 -0.8(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C1 0.4(4) . . . . ?
C14 C1 C2 C3 -178.8(2) . . . . ?
C14 C1 C2 C11 0.0(3) . . . . ?
C15 C1 C2 C3 0.4(3) . . . . ?
C15 C1 C2 C11 179.3(2) . . . . ?
C15 C1 C14 C13 -179.9(2) . . . . ?
C18 C5 C6 C7 -179.3(2) . . . . ?
O2 C25 C26 C27 -38.4(3) . . . . ?
C25 O2 C28 C27 4.5(3) . . . . ?
C25 C26 C27 C28 39.5(3) . . . . ?
C26 C27 C28 O2 -28.3(3) . . . . ?
C28 O2 C25 C26 21.1(3) . . . . ?
O1 C21 C22 C23 14.7(3) . . . . ?
C21 O1 C24 C23 40.1(3) . . . . ?
C21 C22 C23 C24 9.0(3) . . . . ?
C22 C23 C24 O1 -29.8(3) . . . . ?
C24 O1 C21 C22 -34.0(3) . . . . ?

_olex2_date_sample_data_collection 2022-05-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.562
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[7xH]Br
_database_code_depnum_ccdc_archive 'CCDC 2337869'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was tiessen47

_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C40 H100 N13 P4'
_chemical_formula_sum            'C40 H100 Br N13 P4'
_chemical_formula_weight         967.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H100 N13 P4 Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.6557(3)
_cell_length_b                   23.7019(5)
_cell_length_c                   17.6543(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.985(2)
_cell_angle_gamma                90
_cell_volume                     5230.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28096
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.5040
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.1000
2 -1 0 0.0850
0 -5 -3 0.0947
0 1 1 0.1399
0 5 -3 0.0951
0 -5 3 0.0951

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
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
-1.9935 1.0001 -0.0011 0.0165 0.1093 0.0384
1.9935 -1.0001 0.0011 -0.0165 -0.1093 -0.0384
0.0030 -4.9866 -2.9931 -0.0683 0.0500 -0.1729
-0.0009 0.9966 0.9977 0.0057 -0.0159 0.0474
0.0013 4.9969 -2.9925 0.1878 0.0390 -0.0195
-0.0013 -4.9969 2.9925 -0.1878 -0.0390 0.0195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59330
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.940
_diffrn_reflns_theta_min         2.768
_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 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   6.00   1.00    8.00    --  -17.14 -77.00-180.00   38
  2  ω     46.00  76.00   1.00    8.00    --   17.14-132.00  -2.39   30
  3  ω    -51.00  42.00   1.00    8.00    --   17.14 -57.00 -60.00   93
  4  ω     -6.00  84.00   1.00    8.00    --   17.14  57.00-150.00   90
  5  ω     -6.00  86.00   1.00    8.00    --   17.14  57.00 -30.00   92
  6  ω    -42.00  47.00   1.00    8.00    --   17.14 -77.00  60.00   89
  7  ω     -4.00  86.00   1.00    8.00    --   17.14  57.00  90.00   90
  8  ω    -51.00  42.00   1.00    8.00    --   17.14 -57.00-180.00   93
  9  ω     15.00  41.00   1.00    8.00    --   17.14-132.00  -2.39   26
 10  ω      9.00  76.00   1.00    8.00    --   17.14-132.00-158.69   67
;
_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      0.0045870000
_diffrn_orient_matrix_UB_12      0.0256504000
_diffrn_orient_matrix_UB_13      -0.0199223000
_diffrn_orient_matrix_UB_21      -0.0553800000
_diffrn_orient_matrix_UB_22      -0.0011128000
_diffrn_orient_matrix_UB_23      -0.0148988000
_diffrn_orient_matrix_UB_31      -0.0115930000
_diffrn_orient_matrix_UB_32      0.0153680000
_diffrn_orient_matrix_UB_33      0.0321620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                16556
_reflns_number_total             17628
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 7369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0069(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         17628
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+1.5836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          'H1 was refined isotropically.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B),
  C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,
 H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.13369(2) 0.34792(2) 0.23904(2) 0.02560(5) Uani 1 1 d . . . . .
P1 P 0.51435(3) 0.62353(2) 0.47194(2) 0.00764(7) Uani 1 1 d . . . . .
P2 P 0.36850(3) 0.52083(2) 0.48011(2) 0.00905(8) Uani 1 1 d . . . . .
P3 P 0.42221(4) 0.72934(2) 0.53745(2) 0.00979(8) Uani 1 1 d . . . . .
P4 P 0.74338(4) 0.61125(2) 0.53998(2) 0.01013(8) Uani 1 1 d . . . . .
N1 N 0.56070(13) 0.63794(6) 0.39048(8) 0.0099(3) Uani 1 1 d . . . . .
H1 H 0.620(2) 0.6251(10) 0.3920(13) 0.011(6) Uiso 1 1 d . . . . .
N2 N 0.43789(13) 0.57020(7) 0.45903(8) 0.0124(3) Uani 1 1 d . . . . .
N3 N 0.44784(12) 0.67629(6) 0.49273(8) 0.0115(3) Uani 1 1 d . . . . .
N4 N 0.61926(12) 0.61134(7) 0.53356(8) 0.0116(3) Uani 1 1 d . . . . .
N5 N 0.42478(12) 0.45726(6) 0.48485(8) 0.0117(3) Uani 1 1 d . . . . .
N6 N 0.26500(13) 0.51158(6) 0.41130(8) 0.0124(3) Uani 1 1 d . . . . .
N7 N 0.32800(13) 0.53017(6) 0.56340(9) 0.0128(3) Uani 1 1 d . . . . .
N8 N 0.29160(12) 0.73935(6) 0.51921(9) 0.0128(3) Uani 1 1 d . . . . .
N9 N 0.45660(13) 0.72880(7) 0.63184(8) 0.0131(3) Uani 1 1 d . . . . .
N10 N 0.48617(13) 0.78549(6) 0.51232(9) 0.0135(3) Uani 1 1 d . . . . .
N11 N 0.79606(13) 0.57917(7) 0.62009(9) 0.0158(3) Uani 1 1 d . . . . .
N12 N 0.79529(13) 0.67514(7) 0.54386(9) 0.0134(3) Uani 1 1 d . . . . .
N13 N 0.78261(12) 0.57739(6) 0.46651(8) 0.0119(3) Uani 1 1 d . . . . .
C1 C 0.50317(15) 0.63660(8) 0.31086(10) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.57588(16) 0.66568(9) 0.26142(10) 0.0169(4) Uani 1 1 d . . . . .
H2A H 0.644443 0.645723 0.266527 0.025 Uiso 1 1 calc GR . . . .
H2B H 0.588142 0.704834 0.278386 0.025 Uiso 1 1 calc GR . . . .
H2C H 0.541692 0.665139 0.207648 0.025 Uiso 1 1 calc GR . . . .
C3 C 0.48291(17) 0.57587(8) 0.28308(10) 0.0172(4) Uani 1 1 d . . . . .
H3A H 0.445255 0.576064 0.230175 0.026 Uiso 1 1 calc GR . . . .
H3B H 0.439094 0.556446 0.316113 0.026 Uiso 1 1 calc GR . . . .
H3C H 0.551384 0.556171 0.285149 0.026 Uiso 1 1 calc GR . . . .
C4 C 0.39732(15) 0.66837(8) 0.30451(10) 0.0147(3) Uani 1 1 d . . . . .
H4A H 0.411221 0.707983 0.318561 0.022 Uiso 1 1 calc GR . . . .
H4B H 0.352955 0.651372 0.339212 0.022 Uiso 1 1 calc GR . . . .
H4C H 0.359774 0.666165 0.251662 0.022 Uiso 1 1 calc GR . . . .
C5 C 0.47561(15) 0.43408(8) 0.55856(10) 0.0138(3) Uani 1 1 d . . . . .
H5A H 0.473603 0.392392 0.555266 0.017 Uiso 1 1 calc R . . . .
H5B H 0.432989 0.445447 0.598517 0.017 Uiso 1 1 calc R . . . .
C6 C 0.59068(17) 0.45247(9) 0.58367(12) 0.0221(4) Uani 1 1 d . . . . .
H6A H 0.616527 0.437620 0.635030 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.594415 0.493770 0.584710 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.635379 0.437895 0.547481 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.46911(16) 0.43813(8) 0.41698(10) 0.0148(3) Uani 1 1 d . . . . .
H7A H 0.545524 0.448948 0.423029 0.018 Uiso 1 1 calc R . . . .
H7B H 0.431403 0.457890 0.371189 0.018 Uiso 1 1 calc R . . . .
C8 C 0.4599(2) 0.37493(9) 0.40340(13) 0.0252(4) Uani 1 1 d . . . . .
H8A H 0.494435 0.354934 0.449246 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.495030 0.364780 0.359635 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.384184 0.364298 0.392575 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.21209(16) 0.45725(8) 0.38879(11) 0.0166(3) Uani 1 1 d . . . . .
H9A H 0.250624 0.427002 0.420508 0.020 Uiso 1 1 calc R . . . .
H9B H 0.219077 0.449482 0.334698 0.020 Uiso 1 1 calc R . . . .
C10 C 0.09410(17) 0.45418(9) 0.39675(12) 0.0216(4) Uani 1 1 d . . . . .
H10A H 0.086350 0.458565 0.450807 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.064992 0.417560 0.378004 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.055035 0.484434 0.366559 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.20717(15) 0.56168(8) 0.37923(10) 0.0144(3) Uani 1 1 d . . . . .
H11A H 0.250384 0.595541 0.395944 0.017 Uiso 1 1 calc R . . . .
H11B H 0.139221 0.564571 0.400169 0.017 Uiso 1 1 calc R . . . .
C12 C 0.18228(18) 0.56134(10) 0.29211(11) 0.0216(4) Uani 1 1 d . . . . .
H12A H 0.135008 0.529522 0.275134 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.248963 0.557546 0.270831 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.146832 0.596732 0.274225 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.24473(15) 0.49309(8) 0.58387(11) 0.0150(3) Uani 1 1 d . . . . .
H13A H 0.271120 0.474894 0.633719 0.018 Uiso 1 1 calc R . . . .
H13B H 0.230051 0.462960 0.544806 0.018 Uiso 1 1 calc R . . . .
C14 C 0.14136(17) 0.52406(10) 0.58964(13) 0.0237(4) Uani 1 1 d . . . . .
H14A H 0.153306 0.550719 0.632559 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.086235 0.496791 0.598219 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.117780 0.544674 0.541872 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.36378(16) 0.57586(8) 0.61733(10) 0.0148(3) Uani 1 1 d . . . . .
H15A H 0.304936 0.603470 0.616644 0.018 Uiso 1 1 calc R . . . .
H15B H 0.424718 0.595580 0.600023 0.018 Uiso 1 1 calc R . . . .
C16 C 0.39788(19) 0.55534(9) 0.69904(11) 0.0209(4) Uani 1 1 d . . . . .
H16A H 0.426097 0.587128 0.731550 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.453476 0.526480 0.699809 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.336040 0.539190 0.718467 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.21698(15) 0.69287(8) 0.49900(10) 0.0145(3) Uani 1 1 d . . . . .
H17A H 0.171879 0.688435 0.539664 0.017 Uiso 1 1 calc R . . . .
H17B H 0.257890 0.657492 0.496546 0.017 Uiso 1 1 calc R . . . .
C18 C 0.14533(17) 0.70215(9) 0.42260(12) 0.0213(4) Uani 1 1 d . . . . .
H18A H 0.104030 0.736913 0.424889 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.096288 0.670139 0.411758 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.189463 0.705380 0.381865 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.24394(16) 0.79472(8) 0.52946(12) 0.0180(4) Uani 1 1 d . . . . .
H19A H 0.218107 0.811070 0.478315 0.022 Uiso 1 1 calc R . . . .
H19B H 0.300170 0.820039 0.555866 0.022 Uiso 1 1 calc R . . . .
C20 C 0.15136(18) 0.79314(9) 0.57519(12) 0.0226(4) Uani 1 1 d . . . . .
H20A H 0.173065 0.772234 0.622980 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.089797 0.774408 0.544865 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.131673 0.831746 0.587130 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.37906(16) 0.71761(8) 0.68410(10) 0.0163(4) Uani 1 1 d . . . . .
H21A H 0.406143 0.686224 0.718778 0.020 Uiso 1 1 calc R . . . .
H21B H 0.310699 0.705247 0.653498 0.020 Uiso 1 1 calc R . . . .
C22 C 0.35765(19) 0.76848(10) 0.73241(12) 0.0244(4) Uani 1 1 d . . . . .
H22A H 0.422960 0.778178 0.767544 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.300574 0.759327 0.762035 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.335680 0.800631 0.698703 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.56690(16) 0.71123(9) 0.66051(10) 0.0175(4) Uani 1 1 d . . . . .
H23A H 0.611828 0.719017 0.620562 0.021 Uiso 1 1 calc R . . . .
H23B H 0.567860 0.669988 0.669461 0.021 Uiso 1 1 calc R . . . .
C24 C 0.61571(18) 0.74052(10) 0.73406(12) 0.0250(4) Uani 1 1 d . . . . .
H24A H 0.578045 0.728716 0.775876 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.609168 0.781476 0.727262 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.691461 0.730304 0.746578 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.50442(17) 0.83696(8) 0.55840(12) 0.0186(4) Uani 1 1 d . . . . .
H25A H 0.473643 0.831913 0.606171 0.022 Uiso 1 1 calc R . . . .
H25B H 0.466181 0.868625 0.529532 0.022 Uiso 1 1 calc R . . . .
C26 C 0.62216(19) 0.85239(9) 0.57924(13) 0.0245(4) Uani 1 1 d . . . . .
H26A H 0.659689 0.822506 0.611105 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.628805 0.888031 0.607728 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.653779 0.856571 0.532290 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.50182(16) 0.79161(8) 0.43202(10) 0.0152(3) Uani 1 1 d . . . . .
H27A H 0.514459 0.753781 0.411390 0.018 Uiso 1 1 calc R . . . .
H27B H 0.566914 0.814460 0.430426 0.018 Uiso 1 1 calc R . . . .
C28 C 0.40846(18) 0.81906(9) 0.38001(12) 0.0219(4) Uani 1 1 d . . . . .
H28A H 0.394649 0.856436 0.400077 0.033 Uiso 1 1 calc GR . . . .
H28B H 0.344526 0.795478 0.378343 0.033 Uiso 1 1 calc GR . . . .
H28C H 0.426180 0.822901 0.328164 0.033 Uiso 1 1 calc GR . . . .
C29 C 0.77401(18) 0.60472(10) 0.69307(11) 0.0217(4) Uani 1 1 d . . . . .
H29A H 0.749723 0.644117 0.683149 0.026 Uiso 1 1 calc R . . . .
H29B H 0.841214 0.605728 0.730233 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6902(2) 0.57287(12) 0.72816(14) 0.0318(5) Uani 1 1 d . . . . .
H30A H 0.678064 0.591814 0.775380 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.715012 0.534233 0.740063 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.623297 0.571893 0.691801 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.89420(16) 0.54555(9) 0.62783(11) 0.0177(4) Uani 1 1 d . . . . .
H31A H 0.954294 0.568202 0.654778 0.021 Uiso 1 1 calc R . . . .
H31B H 0.910416 0.536527 0.576110 0.021 Uiso 1 1 calc R . . . .
C32 C 0.88588(19) 0.49104(11) 0.67157(14) 0.0293(5) Uani 1 1 d . . . . .
H32A H 0.882473 0.499666 0.725426 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.948735 0.467538 0.668383 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.821045 0.470721 0.649158 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.74188(16) 0.72127(8) 0.49740(11) 0.0155(3) Uani 1 1 d . . . . .
H33A H 0.740697 0.754892 0.530524 0.019 Uiso 1 1 calc R . . . .
H33B H 0.666745 0.710191 0.479350 0.019 Uiso 1 1 calc R . . . .
C34 C 0.7928(2) 0.73747(10) 0.42864(14) 0.0308(5) Uani 1 1 d . . . . .
H34A H 0.867011 0.749124 0.445700 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.752863 0.768787 0.401493 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.791609 0.705030 0.394105 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.90296(16) 0.68829(9) 0.58458(11) 0.0185(4) Uani 1 1 d . . . . .
H35A H 0.950385 0.696807 0.546455 0.022 Uiso 1 1 calc R . . . .
H35B H 0.931992 0.654636 0.613907 0.022 Uiso 1 1 calc R . . . .
C36 C 0.90453(18) 0.73782(9) 0.63912(13) 0.0242(4) Uani 1 1 d . . . . .
H36A H 0.974362 0.739722 0.672039 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.848333 0.732896 0.670965 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.891911 0.772851 0.609606 0.036 Uiso 1 1 calc GR . . . .
C37 C 0.88466(15) 0.58942(8) 0.43953(10) 0.0146(3) Uani 1 1 d . . . . .
H37A H 0.936844 0.559511 0.458292 0.018 Uiso 1 1 calc R . . . .
H37B H 0.913318 0.625710 0.461676 0.018 Uiso 1 1 calc R . . . .
C38 C 0.87335(18) 0.59261(10) 0.35279(11) 0.0216(4) Uani 1 1 d . . . . .
H38A H 0.942711 0.602046 0.337982 0.032 Uiso 1 1 calc GR . . . .
H38B H 0.821002 0.621783 0.333752 0.032 Uiso 1 1 calc GR . . . .
H38C H 0.849054 0.556071 0.330607 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.72854(15) 0.52499(8) 0.43785(11) 0.0155(3) Uani 1 1 d . . . . .
H39A H 0.704281 0.529053 0.382037 0.019 Uiso 1 1 calc R . . . .
H39B H 0.664011 0.520277 0.462524 0.019 Uiso 1 1 calc R . . . .
C40 C 0.79566(18) 0.47157(9) 0.45137(14) 0.0236(4) Uani 1 1 d . . . . .
H40A H 0.819141 0.466482 0.506521 0.035 Uiso 1 1 calc GR . . . .
H40B H 0.858352 0.474853 0.425354 0.035 Uiso 1 1 calc GR . . . .
H40C H 0.752690 0.439005 0.430946 0.035 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 N1 1.6710(15) . ?
P1 N2 1.5866(16) . ?
P1 N3 1.5822(16) . ?
P1 N4 1.6058(16) . ?
P2 N2 1.5431(16) . ?
P2 N5 1.6631(16) . ?
P2 N6 1.6561(16) . ?
P2 N7 1.6460(15) . ?
P3 N3 1.5458(15) . ?
P3 N8 1.6512(16) . ?
P3 N9 1.6553(15) . ?
P3 N10 1.6540(16) . ?
P4 N4 1.5571(16) . ?
P4 N11 1.6517(16) . ?
P4 N12 1.6480(16) . ?
P4 N13 1.6655(15) . ?
N1 H1 0.80(3) . ?
N1 C1 1.479(2) . ?
N5 C5 1.465(2) . ?
N5 C7 1.472(2) . ?
N6 C9 1.477(2) . ?
N6 C11 1.462(2) . ?
N7 C13 1.460(2) . ?
N7 C15 1.466(2) . ?
N8 C17 1.459(2) . ?
N8 C19 1.467(2) . ?
N9 C21 1.472(2) . ?
N9 C23 1.469(2) . ?
N10 C25 1.464(2) . ?
N10 C27 1.469(2) . ?
N11 C29 1.489(3) . ?
N11 C31 1.464(2) . ?
N12 C33 1.467(2) . ?
N12 C35 1.471(2) . ?
N13 C37 1.472(2) . ?
N13 C39 1.469(2) . ?
C1 C2 1.528(2) . ?
C1 C3 1.530(3) . ?
C1 C4 1.526(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.511(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.522(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
N2 P1 N1 109.11(8) . . ?
N2 P1 N4 112.04(8) . . ?
N3 P1 N1 108.00(8) . . ?
N3 P1 N2 109.17(9) . . ?
N3 P1 N4 113.49(8) . . ?
N4 P1 N1 104.81(8) . . ?
N2 P2 N5 116.35(8) . . ?
N2 P2 N6 109.76(8) . . ?
N2 P2 N7 112.45(8) . . ?
N6 P2 N5 101.57(8) . . ?
N7 P2 N5 105.52(8) . . ?
N7 P2 N6 110.62(8) . . ?
N3 P3 N8 107.51(8) . . ?
N3 P3 N9 117.70(8) . . ?
N3 P3 N10 111.53(8) . . ?
N8 P3 N9 107.17(8) . . ?
N8 P3 N10 110.43(8) . . ?
N10 P3 N9 102.32(8) . . ?
N4 P4 N11 109.31(8) . . ?
N4 P4 N12 113.12(8) . . ?
N4 P4 N13 111.35(8) . . ?
N11 P4 N13 108.39(8) . . ?
N12 P4 N11 106.41(9) . . ?
N12 P4 N13 108.04(8) . . ?
P1 N1 H1 110.1(17) . . ?
C1 N1 P1 128.81(12) . . ?
C1 N1 H1 109.9(17) . . ?
P2 N2 P1 157.95(11) . . ?
P3 N3 P1 157.37(11) . . ?
P4 N4 P1 140.13(10) . . ?
C5 N5 P2 120.62(12) . . ?
C5 N5 C7 115.92(14) . . ?
C7 N5 P2 116.93(12) . . ?
C9 N6 P2 125.88(13) . . ?
C11 N6 P2 117.88(12) . . ?
C11 N6 C9 115.18(15) . . ?
C13 N7 P2 118.53(12) . . ?
C13 N7 C15 116.45(15) . . ?
C15 N7 P2 124.87(13) . . ?
C17 N8 P3 121.96(12) . . ?
C17 N8 C19 116.29(15) . . ?
C19 N8 P3 121.52(13) . . ?
C21 N9 P3 122.41(13) . . ?
C23 N9 P3 115.81(12) . . ?
C23 N9 C21 115.06(15) . . ?
C25 N10 P3 124.25(13) . . ?
C25 N10 C27 114.87(15) . . ?
C27 N10 P3 118.92(12) . . ?
C29 N11 P4 116.65(13) . . ?
C31 N11 P4 123.61(12) . . ?
C31 N11 C29 114.30(15) . . ?
C33 N12 P4 121.05(13) . . ?
C33 N12 C35 115.21(15) . . ?
C35 N12 P4 123.22(13) . . ?
C37 N13 P4 122.81(12) . . ?
C39 N13 P4 119.73(12) . . ?
C39 N13 C37 115.92(14) . . ?
N1 C1 C2 106.39(15) . . ?
N1 C1 C3 110.97(14) . . ?
N1 C1 C4 110.84(14) . . ?
C2 C1 C3 109.10(15) . . ?
C4 C1 C2 109.61(15) . . ?
C4 C1 C3 109.85(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 H5A 108.6 . . ?
N5 C5 H5B 108.6 . . ?
N5 C5 C6 114.82(15) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 108.8 . . ?
N5 C7 H7B 108.8 . . ?
N5 C7 C8 113.74(16) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 H9A 108.5 . . ?
N6 C9 H9B 108.5 . . ?
N6 C9 C10 115.25(16) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 108.9 . . ?
N6 C11 H11B 108.9 . . ?
N6 C11 C12 113.55(16) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
N7 C13 C14 112.86(16) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 H15A 108.9 . . ?
N7 C15 H15B 108.9 . . ?
N7 C15 C16 113.15(15) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.1 . . ?
N8 C17 H17B 109.1 . . ?
N8 C17 C18 112.44(15) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
N8 C19 C20 114.09(16) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 H21A 108.8 . . ?
N9 C21 H21B 108.8 . . ?
N9 C21 C22 113.69(16) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
N9 C23 C24 113.79(16) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C25 H25A 108.9 . . ?
N10 C25 H25B 108.9 . . ?
N10 C25 C26 113.44(17) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 H27A 108.6 . . ?
N10 C27 H27B 108.6 . . ?
N10 C27 C28 114.51(16) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 H29A 109.0 . . ?
N11 C29 H29B 109.0 . . ?
N11 C29 C30 112.94(19) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 H31A 109.1 . . ?
N11 C31 H31B 109.1 . . ?
N11 C31 C32 112.69(17) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 H33A 108.5 . . ?
N12 C33 H33B 108.5 . . ?
N12 C33 C34 114.95(17) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N12 C35 H35A 108.9 . . ?
N12 C35 H35B 108.9 . . ?
N12 C35 C36 113.18(17) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 H37A 109.0 . . ?
N13 C37 H37B 109.0 . . ?
N13 C37 C38 112.76(16) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 H39A 108.4 . . ?
N13 C39 H39B 108.4 . . ?
N13 C39 C40 115.50(16) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
P1 N1 C1 C2 167.77(13) . . . . ?
P1 N1 C1 C3 -73.7(2) . . . . ?
P1 N1 C1 C4 48.7(2) . . . . ?
P2 N5 C5 C6 -84.45(19) . . . . ?
P2 N5 C7 C8 -146.63(15) . . . . ?
P2 N6 C9 C10 119.70(17) . . . . ?
P2 N6 C11 C12 134.78(15) . . . . ?
P2 N7 C13 C14 -114.17(17) . . . . ?
P2 N7 C15 C16 -131.35(16) . . . . ?
P3 N8 C17 C18 -123.47(15) . . . . ?
P3 N8 C19 C20 -130.85(16) . . . . ?
P3 N9 C21 C22 -112.81(18) . . . . ?
P3 N9 C23 C24 147.00(15) . . . . ?
P3 N10 C25 C26 122.37(17) . . . . ?
P3 N10 C27 C28 85.58(19) . . . . ?
P4 N11 C29 C30 103.42(19) . . . . ?
P4 N11 C31 C32 -137.16(17) . . . . ?
P4 N12 C33 C34 -104.94(19) . . . . ?
P4 N12 C35 C36 -129.36(17) . . . . ?
P4 N13 C37 C38 -136.23(15) . . . . ?
P4 N13 C39 C40 -111.87(17) . . . . ?
N1 P1 N2 P2 169.3(3) . . . . ?
N1 P1 N3 P3 -108.8(3) . . . . ?
N1 P1 N4 P4 2.92(18) . . . . ?
N2 P1 N1 C1 40.79(17) . . . . ?
N2 P1 N3 P3 132.7(3) . . . . ?
N2 P1 N4 P4 121.11(16) . . . . ?
N2 P2 N5 C5 96.32(15) . . . . ?
N2 P2 N5 C7 -54.20(16) . . . . ?
N2 P2 N6 C9 148.38(15) . . . . ?
N2 P2 N6 C11 -44.03(16) . . . . ?
N2 P2 N7 C13 167.77(13) . . . . ?
N2 P2 N7 C15 -7.65(18) . . . . ?
N3 P1 N1 C1 -77.76(16) . . . . ?
N3 P1 N2 P2 -72.9(3) . . . . ?
N3 P1 N4 P4 -114.69(16) . . . . ?
N3 P3 N8 C17 27.29(16) . . . . ?
N3 P3 N8 C19 -158.48(14) . . . . ?
N3 P3 N9 C21 -100.63(16) . . . . ?
N3 P3 N9 C23 49.19(17) . . . . ?
N3 P3 N10 C25 -161.05(15) . . . . ?
N3 P3 N10 C27 35.73(17) . . . . ?
N4 P1 N1 C1 160.95(15) . . . . ?
N4 P1 N2 P2 53.7(3) . . . . ?
N4 P1 N3 P3 6.9(3) . . . . ?
N4 P4 N11 C29 -60.98(17) . . . . ?
N4 P4 N11 C31 146.58(16) . . . . ?
N4 P4 N12 C33 -38.58(16) . . . . ?
N4 P4 N12 C35 150.08(14) . . . . ?
N4 P4 N13 C37 154.19(14) . . . . ?
N4 P4 N13 C39 -40.54(16) . . . . ?
N5 P2 N2 P1 -99.7(3) . . . . ?
N5 P2 N6 C9 24.68(17) . . . . ?
N5 P2 N6 C11 -167.73(13) . . . . ?
N5 P2 N7 C13 -64.42(15) . . . . ?
N5 P2 N7 C15 120.16(15) . . . . ?
N6 P2 N2 P1 145.8(3) . . . . ?
N6 P2 N5 C5 -144.57(14) . . . . ?
N6 P2 N5 C7 64.91(15) . . . . ?
N6 P2 N7 C13 44.66(16) . . . . ?
N6 P2 N7 C15 -130.77(15) . . . . ?
N7 P2 N2 P1 22.2(3) . . . . ?
N7 P2 N5 C5 -29.12(16) . . . . ?
N7 P2 N5 C7 -179.63(13) . . . . ?
N7 P2 N6 C9 -86.97(16) . . . . ?
N7 P2 N6 C11 80.63(15) . . . . ?
N8 P3 N3 P1 -159.3(3) . . . . ?
N8 P3 N9 C21 20.56(17) . . . . ?
N8 P3 N9 C23 170.38(14) . . . . ?
N8 P3 N10 C25 79.47(17) . . . . ?
N8 P3 N10 C27 -83.74(15) . . . . ?
N9 P3 N3 P1 -38.3(3) . . . . ?
N9 P3 N8 C17 -100.13(14) . . . . ?
N9 P3 N8 C19 74.10(16) . . . . ?
N9 P3 N10 C25 -34.35(17) . . . . ?
N9 P3 N10 C27 162.44(14) . . . . ?
N10 P3 N3 P1 79.5(3) . . . . ?
N10 P3 N8 C17 149.17(13) . . . . ?
N10 P3 N8 C19 -36.60(16) . . . . ?
N10 P3 N9 C21 136.76(15) . . . . ?
N10 P3 N9 C23 -73.43(15) . . . . ?
N11 P4 N4 P1 -167.03(15) . . . . ?
N11 P4 N12 C33 -158.62(14) . . . . ?
N11 P4 N12 C35 30.04(16) . . . . ?
N11 P4 N13 C37 -85.54(16) . . . . ?
N11 P4 N13 C39 79.74(15) . . . . ?
N12 P4 N4 P1 74.61(18) . . . . ?
N12 P4 N11 C29 61.50(16) . . . . ?
N12 P4 N11 C31 -90.94(17) . . . . ?
N12 P4 N13 C37 29.38(16) . . . . ?
N12 P4 N13 C39 -165.35(13) . . . . ?
N13 P4 N4 P1 -47.30(19) . . . . ?
N13 P4 N11 C29 177.48(14) . . . . ?
N13 P4 N11 C31 25.04(19) . . . . ?
N13 P4 N12 C33 85.16(15) . . . . ?
N13 P4 N12 C35 -86.18(15) . . . . ?
C5 N5 C7 C8 61.5(2) . . . . ?
C7 N5 C5 C6 66.3(2) . . . . ?
C9 N6 C11 C12 -56.3(2) . . . . ?
C11 N6 C9 C10 -48.2(2) . . . . ?
C13 N7 C15 C16 53.1(2) . . . . ?
C15 N7 C13 C14 61.6(2) . . . . ?
C17 N8 C19 C20 43.7(2) . . . . ?
C19 N8 C17 C18 62.0(2) . . . . ?
C21 N9 C23 C24 -60.9(2) . . . . ?
C23 N9 C21 C22 97.2(2) . . . . ?
C25 N10 C27 C28 -79.2(2) . . . . ?
C27 N10 C25 C26 -73.8(2) . . . . ?
C29 N11 C31 C32 69.8(2) . . . . ?
C31 N11 C29 C30 -101.6(2) . . . . ?
C33 N12 C35 C36 58.8(2) . . . . ?
C35 N12 C33 C34 67.1(2) . . . . ?
C37 N13 C39 C40 54.4(2) . . . . ?
C39 N13 C37 C38 58.0(2) . . . . ?

_olex2_date_sample_data_collection 2022-02-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2xCl][7xH]
_database_code_depnum_ccdc_archive 'CCDC 2337871'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was louis59_twin1_hklf4

_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)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H116ClF12N13P4Se4
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7931(6)
_cell_length_b                   19.8342(8)
_cell_length_c                   21.4238(13)
_cell_angle_alpha                90.139(4)
_cell_angle_beta                 100.496(5)
_cell_angle_gamma                92.831(4)
_cell_volume                     4503.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4160
_cell_measurement_theta_min      4.2100
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.586
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
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

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17752
_reflns_number_total             26168
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.006
_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
_refine_special_details          
;
Twinned crystal, component 2 rotated by 179.9974° 
around [0.00 -0.00 1.00] (reciprocal) or [0.34 0.01 0.94] (direct), BASF 0.4243(8).
Disorder oc C65/C66 over two sites in ratio 58:42, disorder of C68 over two sites in ratio 52:48. H1 was located as a electron density peak but was refined with fixed distance and isotropic displacement parameter.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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_
_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

_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)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2xBr][7xH]
_database_code_depnum_ccdc_archive 'CCDC 2337872'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was louis61_twin1_hklf4

_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)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C82H115BrF12N12P4Se4
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.76527(16)
_cell_length_b                   19.8662(2)
_cell_length_c                   21.4344(5)
_cell_angle_alpha                90.3453(13)
_cell_angle_beta                 100.6199(16)
_cell_angle_gamma                92.8667(11)
_cell_volume                     4499.36(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44390
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4160
_cell_measurement_theta_min      3.0170
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.433
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2039
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

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.035
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19036
_reflns_number_total             20805
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          
;
Twinned Crystal, component 2 rotated 
by 179.83 deg. 
around [0.00 0.00 1.00] (reciprocal) or [0.35 0.02 0.94] (direct).
Mixed anion, 78% bromide, 22% hydroxide.
Positional disorder of C77 - C80.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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_
_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

_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)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2xI][7xH]
_database_code_depnum_ccdc_archive 'CCDC 2337873'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_2xI7xH              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: That can be expected with a larger unit cell and using a beam stop.
;
# end Validation Reply Form



# was louis65_mo_twin1_hklf4

_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.754(I), C40 H16 F12 Se4, C40 H100 N13 P4, 0.246(O)'
_chemical_formula_sum            'C80 H116 F12 I0.75 N13 O0.25 P4 Se4'
_chemical_formula_weight         2027.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60  F12 I N9 P4  Se4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7927(4)
_cell_length_b                   20.0311(9)
_cell_length_c                   21.5408(10)
_cell_angle_alpha                89.415(4)
_cell_angle_beta                 77.434(4)
_cell_angle_gamma                87.161(3)
_cell_volume                     4539.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13281
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.0920
_cell_measurement_theta_min      3.5430
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.90024
_exptl_absorpt_correction_T_min  0.90024
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2066
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0116
0 0 -1 0.0221
0 -1 0 0.0244
0 1 0 0.0151
0 1 -1 0.0183
-1 0 0 0.0674
1 0 0 0.0591
0 -1 -1 0.0229
0 1 1 0.0164

_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.034
_exptl_crystal_size_rad          0.033
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
-0.0008 -0.0017 0.9984 -0.0221 -0.0045 0.0250
0.0008 0.0017 -0.9984 0.0221 0.0045 -0.0250
0.0000 -0.9980 0.0019 0.0236 0.0125 0.0233
-0.0000 0.9980 -0.0019 -0.0236 -0.0125 -0.0233
0.0008 0.9997 -1.0002 -0.0014 -0.0080 -0.0482
-0.9987 -0.0007 0.1341 0.0081 -0.0645 0.0216
0.9987 0.0007 -0.1341 -0.0081 0.0645 -0.0216
0.0008 -0.9963 -0.9965 0.0457 0.0170 -0.0017
-0.0008 0.9963 0.9965 -0.0457 -0.0170 0.0017

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_unetI/netI     0.3831
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            169633
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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 -60.00   1.00   32.00    --  -25.32  13.00 -16.00   26
  2  ω    -46.00 -21.00   1.00   32.00    --  -25.32 -13.00 171.00   25
  3  ω    -61.00 105.00   1.00   32.00    --   25.95  13.00 -16.00  166
  4  ω    -67.00 127.00   1.00   32.00    --   25.95 -13.00 171.00  194
  5  ω   -120.00 -37.00   1.00   32.00    --  -25.32 178.00 -90.00   83
  6  ω   -120.00 -52.00   1.00   32.00    --  -25.32 178.00  60.00   68
  7  ω   -114.00 -39.00   1.00   32.00    --  -25.32 178.00-180.00   75
  8  ω    -15.00  42.00   1.00   32.00    --   25.95  77.00   0.00   57
  9  ω    -15.00  42.00   1.00   32.00    --   25.95  77.00  60.00   57
 10  ω    -15.00  42.00   1.00   32.00    --   25.95  77.00 -90.00   57
 11  ω    -15.00  42.00   1.00   32.00    --   25.95  77.00-180.00   57
 12  ω     46.00 123.00   1.00   32.00    --   25.95-178.00-180.00   77
 13  ω    -15.00  42.00   1.00   32.00    --   25.95  77.00 120.00   57
 14  ω    -96.00 -60.00   1.00  128.00    --  -25.32 149.00 141.00   36
 15  ω    -12.00  14.00   1.00  128.00    --  -25.32 -77.00 150.00   26
 16  ω   -100.00 -74.00   1.00  128.00    --  -25.32  19.00  60.00   26
 17  ω     35.00  65.00   1.00  128.00    --  -25.32  19.00  60.00   30
 18  ω    -41.00 -15.00   1.00  128.00    --  -25.32 -77.00  30.00   26
 19  ω    -65.00  63.00   1.00  128.00    --  -25.32  57.00 -90.00  128
 20  ω   -115.00 -63.00   1.00  128.00    --  -25.32-149.00  94.00   52
 21  ω    -67.00 -42.00   1.00  128.00    --  -25.32  77.00  90.00   25
 22  ω   -124.00 -39.00   1.00  128.00    --  -25.32-178.00 120.00   85
 23  ω     39.00 125.00   1.00  128.00    --   25.95 178.00-120.00   86
 24  ω    -15.00  42.00   1.00  128.00    --   25.95  77.00  30.00   57
 25  ω    -13.00 114.00   1.00  128.00    --   25.95  57.00 150.00  127
 26  ω    -42.00  67.00   1.00  128.00    --   25.95 -77.00   0.00  109
 27  ω    -15.00  42.00   1.00  128.00    --   25.95  77.00-120.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0110707000
_diffrn_orient_matrix_UB_12      -0.0236441000
_diffrn_orient_matrix_UB_13      -0.0222340000
_diffrn_orient_matrix_UB_21      0.0639478000
_diffrn_orient_matrix_UB_22      -0.0125363000
_diffrn_orient_matrix_UB_23      -0.0044553000
_diffrn_orient_matrix_UB_31      -0.0182355000
_diffrn_orient_matrix_UB_32      -0.0232541000
_diffrn_orient_matrix_UB_33      0.0249786000
_diffrn_oxdiff_digest_frames     
;
0183bf93416122d5b686e89d4cff1fd2e2019017c60
;
_diffrn_oxdiff_digest_hkl        
;
01a58abbca26bd7348c809e72c64e1b81ca74d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23694
_reflns_number_total             24678
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         24678
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.328
_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)+39.9428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          
;
Twinned crystal, component 2 rotated by 179.97 deg.  
around [0.00 0.00 1.00] (reciprocal) or [-0.40 0.00 0.92] 
(direct).
Mixed crystal of bromide (75%) and hydroxide (25%). 
The thermal motion of Br1 and O1 were constrained to be same.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5540(8)
 0.4460(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(O1)
5. Others
 Sof(O1)=1-FVAR(1)
 Sof(I1)=FVAR(1)
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), C79(H79A,H79B)
6.c 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)
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), 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), C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.35118(8) 0.25046(3) 0.77028(4) 0.01306(18) Uani 0.754(3) 1 d . . P A 1
Se1 Se 0.25732(7) 0.38547(4) 0.86752(4) 0.02382(17) Uani 1 1 d . . . . .
Se2 Se 0.42101(7) 0.35402(4) 0.64618(4) 0.02241(16) Uani 1 1 d . . . . .
Se3 Se 0.42829(6) 0.14462(4) 0.64555(4) 0.01871(15) Uani 1 1 d . . . . .
Se4 Se 0.28584(7) 0.10618(4) 0.84290(4) 0.02224(16) Uani 1 1 d . . . . .
F1 F 0.0962(5) 0.4808(4) 0.9336(3) 0.061(2) Uani 1 1 d . . . . .
F2 F 0.2080(7) 0.4317(4) 0.9918(3) 0.068(2) Uani 1 1 d . . . . .
F3 F 0.2892(6) 0.5053(4) 0.9258(4) 0.073(2) Uani 1 1 d . . . . .
F4 F 0.4595(5) 0.4817(2) 0.5936(3) 0.0358(12) Uani 1 1 d . . . . .
F5 F 0.5491(5) 0.4041(3) 0.5286(2) 0.0380(12) Uani 1 1 d . . . . .
F6 F 0.3437(5) 0.4190(3) 0.5516(3) 0.0420(14) Uani 1 1 d . . . . .
F7 F 0.5653(5) 0.0893(3) 0.5307(3) 0.0419(13) Uani 1 1 d . . . . .
F8 F 0.3677(5) 0.0693(3) 0.5554(3) 0.0498(16) Uani 1 1 d . . . . .
F9 F 0.5010(6) 0.0158(3) 0.6002(3) 0.0497(15) Uani 1 1 d . . . . .
F10 F 0.3185(5) -0.0323(3) 0.8365(3) 0.0409(13) Uani 1 1 d . . . . .
F11 F 0.1411(5) 0.0040(3) 0.8938(4) 0.0551(18) Uani 1 1 d . . . . .
F12 F 0.3114(6) 0.0037(3) 0.9295(3) 0.0423(14) Uani 1 1 d . . . . .
C1 C 0.6482(6) 0.3451(3) 0.9006(3) 0.0132(12) Uani 1 1 d . . . . .
C2 C 0.7484(6) 0.3123(3) 0.8550(3) 0.0089(11) Uani 1 1 d . . . . .
C3 C 0.7297(5) 0.2839(3) 0.7929(3) 0.0081(11) Uani 1 1 d . . . . .
H3 H 0.645665 0.301595 0.785715 0.010 Uiso 1 1 calc R U . . .
C4 C 0.8338(5) 0.3107(3) 0.7408(3) 0.0089(11) Uani 1 1 d . . . . .
C5 C 0.8141(6) 0.3354(3) 0.6823(3) 0.0102(11) Uani 1 1 d . . . . .
C6 C 0.9177(6) 0.3563(3) 0.6361(3) 0.0151(13) Uani 1 1 d . . . . .
H6 H 0.904505 0.373667 0.596775 0.018 Uiso 1 1 calc R U . . .
C7 C 1.0403(7) 0.3516(3) 0.6478(4) 0.0207(14) Uani 1 1 d . . . . .
H7 H 1.110370 0.364506 0.615830 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0599(6) 0.3282(3) 0.7060(3) 0.0153(13) Uani 1 1 d . . . . .
H8 H 1.142872 0.326453 0.714308 0.018 Uiso 1 1 calc R U . . .
C9 C 0.9573(6) 0.3073(3) 0.7522(3) 0.0101(11) Uani 1 1 d . . . . .
C10 C 0.9742(6) 0.2783(3) 0.8149(3) 0.0111(11) Uani 1 1 d . . . . .
H10 H 1.057637 0.292102 0.822260 0.013 Uiso 1 1 calc R U . . .
C11 C 0.8708(6) 0.3075(3) 0.8673(3) 0.0116(11) Uani 1 1 d . . . . .
C12 C 0.8944(6) 0.3320(3) 0.9238(3) 0.0162(13) Uani 1 1 d . . . . .
H12 H 0.977805 0.327977 0.931470 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7958(7) 0.3626(3) 0.9692(3) 0.0182(13) Uani 1 1 d . . . . .
H13 H 0.811895 0.378160 1.008041 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6742(6) 0.3700(3) 0.9574(3) 0.0175(13) Uani 1 1 d . . . . .
H14 H 0.608089 0.392052 0.987731 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5225(6) 0.3563(3) 0.8894(3) 0.0160(13) Uani 1 1 d . . . . .
C16 C 0.4172(7) 0.3688(4) 0.8809(4) 0.0211(14) Uani 1 1 d . . . . .
C17 C 0.6878(6) 0.3429(3) 0.6694(3) 0.0131(12) Uani 1 1 d . . . . .
C18 C 0.5852(6) 0.3501(3) 0.6578(3) 0.0170(13) Uani 1 1 d . . . . .
C19 C 0.8191(6) 0.1480(3) 0.6824(3) 0.0102(11) Uani 1 1 d . . . . .
C20 C 0.8398(6) 0.1741(3) 0.7397(3) 0.0108(11) Uani 1 1 d . . . . .
C21 C 0.7322(6) 0.2028(3) 0.7915(3) 0.0095(11) Uani 1 1 d . . . . .
H21 H 0.649631 0.188617 0.783280 0.011 Uiso 1 1 calc R U . . .
C22 C 0.7523(6) 0.1709(3) 0.8531(3) 0.0112(12) Uani 1 1 d . . . . .
C23 C 0.6582(6) 0.1368(3) 0.8955(3) 0.0122(12) Uani 1 1 d . . . . .
C24 C 0.6849(6) 0.1062(3) 0.9499(3) 0.0164(13) Uani 1 1 d . . . . .
H24 H 0.620562 0.083634 0.978318 0.020 Uiso 1 1 calc R U . . .
C25 C 0.8049(7) 0.1086(3) 0.9624(3) 0.0172(13) Uani 1 1 d . . . . .
H25 H 0.822056 0.089004 1.000202 0.021 Uiso 1 1 calc R U . . .
C26 C 0.9008(6) 0.1397(3) 0.9197(3) 0.0136(12) Uani 1 1 d . . . . .
H26 H 0.983705 0.140148 0.927980 0.016 Uiso 1 1 calc R U . . .
C27 C 0.8758(6) 0.1699(3) 0.8653(3) 0.0142(12) Uani 1 1 d . . . . .
C28 C 0.9768(6) 0.1987(3) 0.8139(3) 0.0105(11) Uani 1 1 d . . . . .
H28 H 1.061168 0.181912 0.821321 0.013 Uiso 1 1 calc R U . . .
C29 C 0.9634(6) 0.1714(3) 0.7515(3) 0.0089(11) Uani 1 1 d . . . . .
C30 C 1.0645(6) 0.1444(3) 0.7060(3) 0.0131(12) Uani 1 1 d . . . . .
H30 H 1.148157 0.144290 0.713391 0.016 Uiso 1 1 calc R U . . .
C31 C 1.0453(6) 0.1175(3) 0.6500(3) 0.0155(13) Uani 1 1 d . . . . .
H31 H 1.115208 0.097566 0.620287 0.019 Uiso 1 1 calc R U . . .
C32 C 0.9242(6) 0.1194(3) 0.6369(3) 0.0119(12) Uani 1 1 d . . . . .
H32 H 0.911719 0.101911 0.597962 0.014 Uiso 1 1 calc R U . . .
C33 C 0.6952(6) 0.1485(3) 0.6686(3) 0.0133(12) Uani 1 1 d . . . . .
C34 C 0.5905(7) 0.1458(4) 0.6586(3) 0.0182(14) Uani 1 1 d . . . . .
C35 C 0.5342(6) 0.1287(3) 0.8807(3) 0.0141(12) Uani 1 1 d . . . . .
C36 C 0.4363(6) 0.1175(3) 0.8665(3) 0.0165(13) Uani 1 1 d . . . . .
C37 C 0.2127(8) 0.4553(5) 0.9337(4) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.4465(7) 0.4189(4) 0.5760(4) 0.0264(17) Uani 1 1 d . . . . .
C39 C 0.4711(7) 0.0758(4) 0.5793(4) 0.0265(16) Uani 1 1 d . . . . .
C40 C 0.2643(7) 0.0150(4) 0.8783(4) 0.0283(17) Uani 1 1 d . . . . .
P1 P 0.92241(15) 0.73468(8) 0.74018(8) 0.0100(3) Uani 1 1 d . . . . .
P2 P 0.79652(16) 0.61024(8) 0.71709(8) 0.0121(3) Uani 1 1 d . . . . .
P3 P 1.04278(17) 0.80721(8) 0.61919(8) 0.0139(3) Uani 1 1 d . . . . .
P4 P 0.73584(16) 0.83034(8) 0.83264(8) 0.0121(3) Uani 1 1 d . . . . .
N1 N 1.0178(5) 0.6880(3) 0.7759(3) 0.0155(11) Uani 1 1 d D . . . .
N2 N 0.8499(5) 0.6818(3) 0.7080(3) 0.0159(11) Uani 1 1 d . . . . .
N3 N 1.0061(5) 0.7827(3) 0.6891(3) 0.0145(11) Uani 1 1 d . . . . .
N4 N 0.8321(5) 0.7800(3) 0.7915(3) 0.0167(11) Uani 1 1 d . . . . .
N5 N 0.6730(5) 0.5994(3) 0.7765(3) 0.0145(11) Uani 1 1 d . . . . .
N6 N 0.9041(5) 0.5519(3) 0.7301(3) 0.0164(11) Uani 1 1 d . . . . .
N7 N 0.7574(5) 0.5916(3) 0.6493(3) 0.0156(11) Uani 1 1 d . . . . .
N8 N 1.1552(6) 0.7574(3) 0.5755(3) 0.0206(12) Uani 1 1 d . . . . .
N9 N 0.9189(6) 0.8150(3) 0.5854(3) 0.0173(12) Uani 1 1 d . . . . .
N10 N 1.1105(5) 0.8804(3) 0.6134(3) 0.0165(11) Uani 1 1 d . . . . .
N11 N 0.5880(5) 0.8065(3) 0.8382(3) 0.0156(11) Uani 1 1 d . . . . .
N12 N 0.7460(5) 0.9066(3) 0.8029(3) 0.0163(11) Uani 1 1 d . . . . .
N13 N 0.7545(5) 0.8326(3) 0.9064(3) 0.0146(11) Uani 1 1 d . . . . .
C41 C 1.1326(7) 0.7058(3) 0.7977(4) 0.0190(14) Uani 1 1 d . . . . .
C42 C 1.1168(8) 0.7777(4) 0.8242(4) 0.0263(16) Uani 1 1 d . . . . .
H42A H 1.106860 0.809182 0.790335 0.039 Uiso 1 1 calc R U . . .
H42B H 1.192079 0.787935 0.840172 0.039 Uiso 1 1 calc R U . . .
H42C H 1.041297 0.781602 0.859014 0.039 Uiso 1 1 calc R U . . .
C43 C 1.1482(7) 0.6559(4) 0.8505(4) 0.0268(17) Uani 1 1 d . . . . .
H43A H 1.074732 0.661179 0.886280 0.040 Uiso 1 1 calc R U . . .
H43B H 1.225896 0.664572 0.865073 0.040 Uiso 1 1 calc R U . . .
H43C H 1.153992 0.610252 0.833936 0.040 Uiso 1 1 calc R U . . .
C44 C 1.2502(7) 0.6986(4) 0.7427(4) 0.0252(16) Uani 1 1 d . . . . .
H44A H 1.258739 0.652866 0.726180 0.038 Uiso 1 1 calc R U . . .
H44B H 1.326239 0.708434 0.758226 0.038 Uiso 1 1 calc R U . . .
H44C H 1.240462 0.730059 0.708743 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6819(7) 0.6265(4) 0.8394(3) 0.0198(14) Uani 1 1 d . . . . .
H45A H 0.639996 0.671849 0.844457 0.024 Uiso 1 1 calc R U . . .
H45B H 0.772612 0.630933 0.839849 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6221(8) 0.5841(4) 0.8955(4) 0.0261(16) Uani 1 1 d . . . . .
H46A H 0.661364 0.538790 0.890440 0.039 Uiso 1 1 calc R U . . .
H46B H 0.530741 0.582397 0.897499 0.039 Uiso 1 1 calc R U . . .
H46C H 0.635566 0.603800 0.934824 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5439(6) 0.5898(4) 0.7681(4) 0.0209(14) Uani 1 1 d . . . . .
H47A H 0.539429 0.602127 0.724042 0.025 Uiso 1 1 calc R U . . .
H47B H 0.484075 0.620533 0.797145 0.025 Uiso 1 1 calc R U . . .
C48 C 0.5001(8) 0.5181(4) 0.7809(4) 0.0308(18) Uani 1 1 d . . . . .
H48A H 0.558207 0.487110 0.752200 0.046 Uiso 1 1 calc R U . . .
H48B H 0.414012 0.515392 0.773573 0.046 Uiso 1 1 calc R U . . .
H48C H 0.500229 0.505962 0.825098 0.046 Uiso 1 1 calc R U . . .
C49 C 1.0127(7) 0.5398(4) 0.6768(4) 0.0221(15) Uani 1 1 d . . . . .
H49A H 1.024787 0.581010 0.650774 0.027 Uiso 1 1 calc R U . . .
H49B H 0.992072 0.504203 0.649671 0.027 Uiso 1 1 calc R U . . .
C50 C 1.1388(7) 0.5193(4) 0.6957(5) 0.033(2) Uani 1 1 d . . . . .
H50A H 1.207147 0.515400 0.657475 0.049 Uiso 1 1 calc R U . . .
H50B H 1.130881 0.476227 0.717831 0.049 Uiso 1 1 calc R U . . .
H50C H 1.158763 0.553327 0.724007 0.049 Uiso 1 1 calc R U . . .
C51 C 0.8723(7) 0.4925(3) 0.7708(3) 0.0174(13) Uani 1 1 d . . . . .
H51A H 0.903940 0.451776 0.745534 0.021 Uiso 1 1 calc R U . . .
H51B H 0.778716 0.491091 0.784167 0.021 Uiso 1 1 calc R U . . .
C52 C 0.9289(8) 0.4920(4) 0.8302(4) 0.0284(18) Uani 1 1 d . . . . .
H52A H 1.021737 0.486589 0.817526 0.043 Uiso 1 1 calc R U . . .
H52B H 0.896022 0.454863 0.857870 0.043 Uiso 1 1 calc R U . . .
H52C H 0.905250 0.534316 0.853219 0.043 Uiso 1 1 calc R U . . .
C53 C 0.7238(7) 0.5245(3) 0.6372(3) 0.0206(14) Uani 1 1 d . . . . .
H53A H 0.630119 0.523569 0.644626 0.025 Uiso 1 1 calc R U . . .
H53B H 0.752132 0.493632 0.668051 0.025 Uiso 1 1 calc R U . . .
C54 C 0.7808(8) 0.4990(4) 0.5704(4) 0.0263(16) Uani 1 1 d . . . . .
H54A H 0.742958 0.524851 0.539706 0.039 Uiso 1 1 calc R U . . .
H54B H 0.763329 0.451726 0.567546 0.039 Uiso 1 1 calc R U . . .
H54C H 0.872878 0.504023 0.560769 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7390(7) 0.6438(3) 0.6031(4) 0.0209(14) Uani 1 1 d . . . . .
H55A H 0.779716 0.627587 0.559833 0.025 Uiso 1 1 calc R U . . .
H55B H 0.782848 0.683893 0.611402 0.025 Uiso 1 1 calc R U . . .
C56 C 0.6002(9) 0.6640(4) 0.6045(5) 0.037(2) Uani 1 1 d . . . . .
H56A H 0.595545 0.695428 0.569878 0.055 Uiso 1 1 calc R U . . .
H56B H 0.561540 0.685265 0.645363 0.055 Uiso 1 1 calc R U . . .
H56C H 0.554239 0.624124 0.599255 0.055 Uiso 1 1 calc R U . . .
C57 C 1.1546(8) 0.6855(4) 0.5873(4) 0.0252(16) Uani 1 1 d . . . . .
H57A H 1.092142 0.676979 0.627262 0.030 Uiso 1 1 calc R U . . .
H57B H 1.239507 0.669764 0.593518 0.030 Uiso 1 1 calc R U . . .
C58 C 1.1226(9) 0.6455(4) 0.5345(4) 0.036(2) Uani 1 1 d . . . . .
H58A H 1.180493 0.655786 0.494228 0.054 Uiso 1 1 calc R U . . .
H58B H 1.034831 0.656968 0.531347 0.054 Uiso 1 1 calc R U . . .
H58C H 1.131486 0.597692 0.543728 0.054 Uiso 1 1 calc R U . . .
C59 C 1.2476(7) 0.7785(4) 0.5188(4) 0.0209(14) Uani 1 1 d . . . . .
H59A H 1.238943 0.827719 0.514588 0.025 Uiso 1 1 calc R U . . .
H59B H 1.227493 0.758367 0.480585 0.025 Uiso 1 1 calc R U . . .
C60 C 1.3851(8) 0.7585(4) 0.5212(5) 0.037(2) Uani 1 1 d . . . . .
H60A H 1.442535 0.776406 0.483810 0.056 Uiso 1 1 calc R U . . .
H60B H 1.396226 0.709684 0.521447 0.056 Uiso 1 1 calc R U . . .
H60C H 1.404484 0.776680 0.559883 0.056 Uiso 1 1 calc R U . . .
C61 C 0.9353(7) 0.8183(4) 0.5156(3) 0.0205(14) Uani 1 1 d . . . . .
H61A H 1.024979 0.805901 0.495784 0.025 Uiso 1 1 calc R U . . .
H61B H 0.917807 0.865044 0.503443 0.025 Uiso 1 1 calc R U . . .
C62 C 0.8502(8) 0.7733(4) 0.4892(4) 0.0269(17) Uani 1 1 d . . . . .
H62A H 0.873142 0.774248 0.442583 0.040 Uiso 1 1 calc R U . . .
H62B H 0.761341 0.789170 0.503733 0.040 Uiso 1 1 calc R U . . .
H62C H 0.861233 0.727470 0.504066 0.040 Uiso 1 1 calc R U . . .
C63 C 0.7892(6) 0.8314(3) 0.6234(3) 0.0175(13) Uani 1 1 d . . . . .
H63A H 0.794257 0.837060 0.668334 0.021 Uiso 1 1 calc R U . . .
H63B H 0.735942 0.792962 0.621392 0.021 Uiso 1 1 calc R U . . .
C64 C 0.7221(7) 0.8948(4) 0.6022(4) 0.0255(16) Uani 1 1 d . . . . .
H64A H 0.724317 0.892063 0.556587 0.038 Uiso 1 1 calc R U . . .
H64B H 0.765728 0.934309 0.610739 0.038 Uiso 1 1 calc R U . . .
H64C H 0.633514 0.898187 0.625922 0.038 Uiso 1 1 calc R U . . .
C65 C 1.0554(6) 0.9418(3) 0.5928(3) 0.0171(13) Uani 1 1 d . . . . .
H65A H 1.040609 0.974745 0.627923 0.020 Uiso 1 1 calc R U . . .
H65B H 0.971928 0.932829 0.583487 0.020 Uiso 1 1 calc R U . . .
C66 C 1.1390(7) 0.9723(4) 0.5337(4) 0.0213(15) Uani 1 1 d . . . . .
H66A H 1.152736 0.940375 0.498387 0.032 Uiso 1 1 calc R U . . .
H66B H 1.221061 0.982554 0.542861 0.032 Uiso 1 1 calc R U . . .
H66C H 1.096738 1.013469 0.521972 0.032 Uiso 1 1 calc R U . . .
C67 C 1.2300(6) 0.8853(4) 0.6351(4) 0.0211(14) Uani 1 1 d . . . . .
H67A H 1.296830 0.899152 0.598716 0.025 Uiso 1 1 calc R U . . .
H67B H 1.256417 0.840390 0.648645 0.025 Uiso 1 1 calc R U . . .
C68 C 1.2221(7) 0.9338(4) 0.6894(4) 0.0268(17) Uani 1 1 d . . . . .
H68A H 1.202312 0.979097 0.675465 0.040 Uiso 1 1 calc R U . . .
H68B H 1.303684 0.932726 0.702404 0.040 Uiso 1 1 calc R U . . .
H68C H 1.155071 0.921117 0.725419 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5522(7) 0.7799(4) 0.7817(4) 0.0209(15) Uani 1 1 d . . . . .
H69A H 0.498679 0.741307 0.794719 0.025 Uiso 1 1 calc R U . . .
H69B H 0.630294 0.763252 0.751701 0.025 Uiso 1 1 calc R U . . .
C70 C 0.4801(7) 0.8300(4) 0.7467(4) 0.0274(17) Uani 1 1 d . . . . .
H70A H 0.459039 0.808045 0.710168 0.041 Uiso 1 1 calc R U . . .
H70B H 0.533489 0.867681 0.731869 0.041 Uiso 1 1 calc R U . . .
H70C H 0.401724 0.846465 0.775672 0.041 Uiso 1 1 calc R U . . .
C71 C 0.4835(7) 0.8211(4) 0.8931(4) 0.0228(15) Uani 1 1 d . . . . .
H71A H 0.417900 0.850286 0.879235 0.027 Uiso 1 1 calc R U . . .
H71B H 0.516201 0.846025 0.925162 0.027 Uiso 1 1 calc R U . . .
C72 C 0.4218(8) 0.7583(4) 0.9243(4) 0.0325(19) Uani 1 1 d . . . . .
H72A H 0.388075 0.733644 0.893054 0.049 Uiso 1 1 calc R U . . .
H72B H 0.352398 0.771247 0.960238 0.049 Uiso 1 1 calc R U . . .
H72C H 0.485482 0.729832 0.939517 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8706(7) 0.9311(4) 0.7696(4) 0.0232(15) Uani 1 1 d . . . . .
H73A H 0.865573 0.944203 0.725707 0.028 Uiso 1 1 calc R U . . .
H73B H 0.935941 0.894103 0.766568 0.028 Uiso 1 1 calc R U . . .
C74 C 0.9132(8) 0.9912(4) 0.8027(4) 0.0305(18) Uani 1 1 d . . . . .
H74A H 0.994115 1.005937 0.777483 0.046 Uiso 1 1 calc R U . . .
H74B H 0.923837 0.977915 0.845180 0.046 Uiso 1 1 calc R U . . .
H74C H 0.848576 1.027969 0.806383 0.046 Uiso 1 1 calc R U . . .
C75 C 0.6392(7) 0.9572(3) 0.8159(3) 0.0180(13) Uani 1 1 d . . . . .
H75A H 0.652366 0.988115 0.849220 0.022 Uiso 1 1 calc R U . . .
H75B H 0.559408 0.934497 0.832656 0.022 Uiso 1 1 calc R U . . .
C76 C 0.6249(7) 0.9979(4) 0.7570(4) 0.0252(16) Uani 1 1 d . . . . .
H76A H 0.613118 0.967658 0.723536 0.038 Uiso 1 1 calc R U . . .
H76B H 0.701445 1.022873 0.741713 0.038 Uiso 1 1 calc R U . . .
H76C H 0.550839 1.029291 0.768166 0.038 Uiso 1 1 calc R U . . .
C77 C 0.7699(7) 0.8932(4) 0.9412(4) 0.0220(15) Uani 1 1 d . . . . .
H77A H 0.706897 0.894641 0.982202 0.026 Uiso 1 1 calc R U . . .
H77B H 0.752073 0.932950 0.916216 0.026 Uiso 1 1 calc R U . . .
C78 C 0.9036(9) 0.8966(4) 0.9542(4) 0.035(2) Uani 1 1 d . . . . .
H78A H 0.966782 0.891812 0.914017 0.053 Uiso 1 1 calc R U . . .
H78B H 0.917940 0.860439 0.983124 0.053 Uiso 1 1 calc R U . . .
H78C H 0.911557 0.939776 0.973597 0.053 Uiso 1 1 calc R U . . .
C79 C 0.7726(8) 0.7680(3) 0.9385(3) 0.0224(15) Uani 1 1 d . . . . .
H79A H 0.864064 0.760344 0.938214 0.027 Uiso 1 1 calc R U . . .
H79B H 0.747771 0.731619 0.913637 0.027 Uiso 1 1 calc R U . . .
C80 C 0.6978(10) 0.7643(5) 1.0062(4) 0.039(2) Uani 1 1 d . . . . .
H80A H 0.609099 0.778967 1.007975 0.059 Uiso 1 1 calc R U . . .
H80B H 0.734203 0.793270 1.033197 0.059 Uiso 1 1 calc R U . . .
H80C H 0.701385 0.718050 1.021338 0.059 Uiso 1 1 calc R U . . .
O1 O 0.339(4) 0.2645(17) 0.7767(19) 0.01306(18) Uani 0.246(3) 1 d . . P A 2
H1 H 1.010(9) 0.6454(15) 0.771(5) 0.04(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.825(7) . ?
Se1 C37 1.973(9) . ?
Se2 C18 1.841(7) . ?
Se2 C38 1.965(8) . ?
Se3 C34 1.833(7) . ?
Se3 C39 1.960(9) . ?
Se4 C36 1.829(7) . ?
Se4 C40 1.977(9) . ?
F1 C37 1.334(9) . ?
F2 C37 1.324(11) . ?
F3 C37 1.316(12) . ?
F4 C38 1.340(9) . ?
F5 C38 1.355(10) . ?
F6 C38 1.326(8) . ?
F7 C39 1.328(9) . ?
F8 C39 1.340(9) . ?
F9 C39 1.327(10) . ?
F10 C40 1.335(10) . ?
F11 C40 1.328(8) . ?
F12 C40 1.325(9) . ?
C1 C2 1.431(8) . ?
C1 C14 1.415(9) . ?
C1 C15 1.435(9) . ?
C2 C3 1.514(8) . ?
C2 C11 1.402(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.520(8) . ?
C3 C21 1.625(8) . ?
C4 C5 1.404(8) . ?
C4 C9 1.406(8) . ?
C5 C6 1.402(9) . ?
C5 C17 1.450(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(8) . ?
C9 C10 1.508(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.504(9) . ?
C10 C28 1.594(8) . ?
C11 C12 1.395(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.204(10) . ?
C17 C18 1.188(9) . ?
C19 C20 1.411(8) . ?
C19 C32 1.428(8) . ?
C19 C33 1.431(8) . ?
C20 C21 1.520(8) . ?
C20 C29 1.410(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.519(8) . ?
C22 C23 1.408(9) . ?
C22 C27 1.413(8) . ?
C23 C24 1.396(9) . ?
C23 C35 1.458(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(9) . ?
C27 C28 1.506(9) . ?
C28 H28 1.0000 . ?
C28 C29 1.496(8) . ?
C29 C30 1.389(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.200(9) . ?
C35 C36 1.194(9) . ?
P1 N1 1.662(5) . ?
P1 N2 1.596(6) . ?
P1 N3 1.607(6) . ?
P1 N4 1.569(6) . ?
P2 N2 1.565(6) . ?
P2 N5 1.656(6) . ?
P2 N6 1.672(6) . ?
P2 N7 1.656(6) . ?
P3 N3 1.553(6) . ?
P3 N8 1.660(7) . ?
P3 N9 1.656(6) . ?
P3 N10 1.662(6) . ?
P4 N4 1.547(6) . ?
P4 N11 1.667(5) . ?
P4 N12 1.651(6) . ?
P4 N13 1.646(6) . ?
N1 C41 1.477(8) . ?
N1 H1 0.87(2) . ?
N5 C45 1.488(9) . ?
N5 C47 1.465(8) . ?
N6 C49 1.464(9) . ?
N6 C51 1.479(8) . ?
N7 C53 1.451(8) . ?
N7 C55 1.472(8) . ?
N8 C57 1.459(9) . ?
N8 C59 1.473(9) . ?
N9 C61 1.475(9) . ?
N9 C63 1.483(9) . ?
N10 C65 1.448(8) . ?
N10 C67 1.472(8) . ?
N11 C69 1.467(9) . ?
N11 C71 1.467(9) . ?
N12 C73 1.484(8) . ?
N12 C75 1.478(8) . ?
N13 C77 1.468(8) . ?
N13 C79 1.484(8) . ?
C41 C42 1.542(10) . ?
C41 C43 1.538(10) . ?
C41 C44 1.538(11) . ?
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 1.514(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.538(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.541(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.533(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.519(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.526(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.508(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.529(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.517(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.544(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.532(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.514(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.531(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.533(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.544(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.533(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.533(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.509(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

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 94.1(3) . . ?
C18 Se2 C38 97.0(3) . . ?
C34 Se3 C39 94.2(3) . . ?
C36 Se4 C40 95.0(3) . . ?
C2 C1 C15 122.0(6) . . ?
C14 C1 C2 119.5(6) . . ?
C14 C1 C15 118.5(6) . . ?
C1 C2 C3 123.3(5) . . ?
C11 C2 C1 118.6(6) . . ?
C11 C2 C3 118.1(5) . . ?
C2 C3 H3 108.4 . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 C21 113.7(5) . . ?
C4 C3 H3 108.4 . . ?
C4 C3 C21 111.2(5) . . ?
C21 C3 H3 108.4 . . ?
C5 C4 C3 124.1(5) . . ?
C5 C4 C9 119.4(5) . . ?
C9 C4 C3 116.5(5) . . ?
C4 C5 C17 121.5(6) . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 C17 118.9(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C10 117.4(5) . . ?
C8 C9 C4 120.5(6) . . ?
C8 C9 C10 122.0(6) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C28 111.3(5) . . ?
C11 C10 C9 109.0(5) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C28 112.2(5) . . ?
C28 C10 H10 108.1 . . ?
C2 C11 C10 116.1(5) . . ?
C12 C11 C2 121.0(6) . . ?
C12 C11 C10 122.8(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.0 . . ?
C1 C14 H14 119.7 . . ?
C13 C14 C1 120.5(6) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 176.9(7) . . ?
C15 C16 Se1 178.5(7) . . ?
C18 C17 C5 178.5(7) . . ?
C17 C18 Se2 173.8(6) . . ?
C20 C19 C32 119.4(6) . . ?
C20 C19 C33 122.0(6) . . ?
C32 C19 C33 118.6(6) . . ?
C19 C20 C21 122.4(5) . . ?
C29 C20 C19 119.8(6) . . ?
C29 C20 C21 117.7(5) . . ?
C3 C21 H21 108.8 . . ?
C20 C21 C3 111.6(5) . . ?
C20 C21 H21 108.8 . . ?
C22 C21 C3 113.1(5) . . ?
C22 C21 C20 105.6(5) . . ?
C22 C21 H21 108.8 . . ?
C23 C22 C21 123.7(5) . . ?
C23 C22 C27 118.2(6) . . ?
C27 C22 C21 117.8(5) . . ?
C22 C23 C35 120.4(6) . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 C35 118.8(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C28 116.0(6) . . ?
C26 C27 C22 120.5(6) . . ?
C26 C27 C28 123.4(6) . . ?
C10 C28 H28 107.6 . . ?
C27 C28 C10 113.2(5) . . ?
C27 C28 H28 107.6 . . ?
C29 C28 C10 112.7(5) . . ?
C29 C28 C27 108.0(5) . . ?
C29 C28 H28 107.6 . . ?
C20 C29 C28 116.4(5) . . ?
C30 C29 C20 119.8(6) . . ?
C30 C29 C28 123.8(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(6) . . ?
C32 C31 H31 119.7 . . ?
C19 C32 H32 120.3 . . ?
C31 C32 C19 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C19 176.6(7) . . ?
C33 C34 Se3 177.6(7) . . ?
C36 C35 C23 175.0(7) . . ?
C35 C36 Se4 176.1(6) . . ?
F1 C37 Se1 108.5(6) . . ?
F2 C37 Se1 112.9(7) . . ?
F2 C37 F1 106.1(7) . . ?
F3 C37 Se1 114.6(6) . . ?
F3 C37 F1 107.3(9) . . ?
F3 C37 F2 107.0(8) . . ?
F4 C38 Se2 114.4(6) . . ?
F4 C38 F5 105.7(6) . . ?
F5 C38 Se2 114.3(5) . . ?
F6 C38 Se2 106.7(5) . . ?
F6 C38 F4 107.5(6) . . ?
F6 C38 F5 108.0(7) . . ?
F7 C39 Se3 115.4(6) . . ?
F7 C39 F8 106.7(7) . . ?
F8 C39 Se3 107.2(6) . . ?
F9 C39 Se3 114.3(6) . . ?
F9 C39 F7 106.0(7) . . ?
F9 C39 F8 106.8(7) . . ?
F10 C40 Se4 112.7(6) . . ?
F11 C40 Se4 108.8(5) . . ?
F11 C40 F10 106.8(7) . . ?
F12 C40 Se4 114.8(6) . . ?
F12 C40 F10 105.7(7) . . ?
F12 C40 F11 107.6(7) . . ?
N2 P1 N1 104.2(3) . . ?
N2 P1 N3 112.8(3) . . ?
N3 P1 N1 109.4(3) . . ?
N4 P1 N1 108.6(3) . . ?
N4 P1 N2 113.8(3) . . ?
N4 P1 N3 108.0(3) . . ?
N2 P2 N5 117.4(3) . . ?
N2 P2 N6 112.9(3) . . ?
N2 P2 N7 106.1(3) . . ?
N5 P2 N6 103.4(3) . . ?
N7 P2 N5 109.0(3) . . ?
N7 P2 N6 107.7(3) . . ?
N3 P3 N8 111.6(3) . . ?
N3 P3 N9 112.5(3) . . ?
N3 P3 N10 112.1(3) . . ?
N8 P3 N10 102.7(3) . . ?
N9 P3 N8 109.8(3) . . ?
N9 P3 N10 107.8(3) . . ?
N4 P4 N11 110.2(3) . . ?
N4 P4 N12 112.0(3) . . ?
N4 P4 N13 111.9(3) . . ?
N12 P4 N11 108.6(3) . . ?
N13 P4 N11 105.1(3) . . ?
N13 P4 N12 108.8(3) . . ?
P1 N1 H1 112(7) . . ?
C41 N1 P1 129.9(4) . . ?
C41 N1 H1 115(6) . . ?
P2 N2 P1 142.5(4) . . ?
P3 N3 P1 148.0(4) . . ?
P4 N4 P1 170.5(4) . . ?
C45 N5 P2 116.2(4) . . ?
C47 N5 P2 124.0(5) . . ?
C47 N5 C45 115.5(6) . . ?
C49 N6 P2 114.9(5) . . ?
C49 N6 C51 113.6(5) . . ?
C51 N6 P2 123.8(5) . . ?
C53 N7 P2 120.8(4) . . ?
C53 N7 C55 117.2(5) . . ?
C55 N7 P2 121.5(5) . . ?
C57 N8 P3 119.3(5) . . ?
C57 N8 C59 115.4(6) . . ?
C59 N8 P3 124.8(5) . . ?
C61 N9 P3 121.4(5) . . ?
C61 N9 C63 116.3(5) . . ?
C63 N9 P3 121.4(5) . . ?
C65 N10 P3 124.5(5) . . ?
C65 N10 C67 116.7(5) . . ?
C67 N10 P3 118.6(4) . . ?
C69 N11 P4 119.2(5) . . ?
C71 N11 P4 123.8(5) . . ?
C71 N11 C69 116.1(6) . . ?
C73 N12 P4 120.5(5) . . ?
C75 N12 P4 122.9(5) . . ?
C75 N12 C73 115.9(6) . . ?
C77 N13 P4 125.4(5) . . ?
C77 N13 C79 116.3(6) . . ?
C79 N13 P4 117.9(5) . . ?
N1 C41 C42 110.6(6) . . ?
N1 C41 C43 106.7(6) . . ?
N1 C41 C44 110.2(6) . . ?
C43 C41 C42 109.9(6) . . ?
C43 C41 C44 109.1(6) . . ?
C44 C41 C42 110.3(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 108.7 . . ?
N5 C45 H45B 108.7 . . ?
N5 C45 C46 114.2(6) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
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 114.3(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 108.5 . . ?
N6 C49 H49B 108.5 . . ?
N6 C49 C50 115.0(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
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 113.2(6) . . ?
H51A C51 H51B 107.8 . . ?
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 108.7 . . ?
N7 C53 H53B 108.7 . . ?
N7 C53 C54 114.3(6) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
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 108.7 . . ?
N7 C55 H55B 108.7 . . ?
N7 C55 C56 114.4(6) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
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 108.8 . . ?
N8 C57 H57B 108.8 . . ?
N8 C57 C58 113.8(7) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
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 109.0 . . ?
N8 C59 H59B 109.0 . . ?
N8 C59 C60 113.0(6) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
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(6) . . ?
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 108.4 . . ?
N9 C63 H63B 108.4 . . ?
N9 C63 C64 115.3(6) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
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(6) . . ?
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 114.3(6) . . ?
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 108.5 . . ?
N11 C69 H69B 108.5 . . ?
N11 C69 C70 115.0(6) . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
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 108.9 . . ?
N11 C71 H71B 108.9 . . ?
N11 C71 C72 113.3(6) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
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 108.8 . . ?
N12 C73 H73B 108.8 . . ?
N12 C73 C74 113.6(6) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
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 108.9 . . ?
N12 C75 H75B 108.9 . . ?
N12 C75 C76 113.2(6) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
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 109.1 . . ?
N13 C77 H77B 109.1 . . ?
N13 C77 C78 112.6(6) . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
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 108.7 . . ?
N13 C79 H79B 108.7 . . ?
N13 C79 C80 114.2(7) . . ?
H79A C79 H79B 107.6 . . ?
C80 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
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 . . ?

_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 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.739
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.5540(8) 6731 163441 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4460(8) 0 163441 nmt -0.9977 -0.0000 -0.0006 0.0008 -0.9979 -0.0017 -0.8642
0.0019 0.9983

_twin_special_details            
;
Component 2 rotated by 179.9707° 
around [0.00 0.00 1.00] (reciprocal) or [-0.40 0.00 0.92] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[7xH]IxMe2CO
_database_code_depnum_ccdc_archive 'CCDC 2337870'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was tiessen46

_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C40 H100 N13 P4, C3 H6 O'
_chemical_formula_sum            'C43 H106 I N13 O P4'
_chemical_formula_weight         1072.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H106 N13 I O P4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2326(2)
_cell_length_b                   26.7724(4)
_cell_length_c                   19.2696(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9320(10)
_cell_angle_gamma                90
_cell_volume                     5707.98(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59836
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      34.0940
_cell_measurement_theta_min      1.9390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 5 1 0.0638
-5 -3 3 0.0334
2 -4 -5 0.0835
0 2 5 0.0814
1 -4 -5 0.1017
1 -5 -1 0.1228
-1 5 -1 0.0898

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.139
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
2.9987 5.0050 0.9997 0.2266 0.0225 0.0809
-4.9977 -3.0098 2.9996 -0.3188 -0.0304 0.0815
1.9992 -3.9945 -4.9991 0.0724 -0.0114 -0.2211
0.0007 2.0005 4.9994 0.0322 -0.0691 0.1786
0.9994 -3.9970 -4.9992 0.0118 0.0082 -0.2141
1.0004 -4.9953 -0.9995 0.0160 -0.1008 -0.1085
-1.0008 4.9946 -1.0003 -0.0222 0.1449 0.0486

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            243682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.441
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  61.00   1.00   22.00    --   31.19 -77.00-174.00  100
  2  ω      6.00 104.00   1.00   22.00    --   31.19  38.00 150.00   98
  3  ω     11.00 100.00   1.00   22.00    --   31.19  57.00  30.00   89
  4  ω    -38.00  53.00   1.00   22.00    --   31.19 -57.00  90.00   91
  5  ω     11.00 100.00   1.00   22.00    --   31.19  57.00 -30.00   89
  6  ω    -10.00  16.00   1.00   22.00    --   31.19  98.00  89.77   26
  7  ω    -41.00  57.00   1.00   22.00    --   31.19 -38.00 -30.00   98
  8  ω    -38.00  53.00   1.00   22.00    --   31.19 -57.00-120.00   91
  9  ω    -11.00  15.00   1.00   22.00    --   31.19  99.00-153.34   26
 10  ω    -15.00  73.00   1.00   22.00    --   31.19 -99.00  60.00   88
 11  ω    -11.00  15.00   1.00   22.00    --   31.19  99.00 -63.00   26
 12  ω    -11.00  15.00   1.00   22.00    --   31.19 100.00 145.18   26
 13  ω     39.00 107.00   1.00   22.00    --   31.19 178.00  60.00   68
 14  ω     11.00 100.00   1.00   22.00    --   31.19  57.00-120.00   89
 15  ω    -42.00   7.00   1.00   22.00    --  -23.50 -77.00  30.00   49
 16  ω    -99.00 -39.00   1.00   22.00    --  -23.50-178.00 -90.00   60
 17  ω    -11.00  15.00   1.00   22.00    --   31.19  99.00  21.60   26
 18  ω     37.00 108.00   1.00   22.00    --   31.19-178.00  30.00   71
 19  ω      6.00 104.00   1.00   22.00    --   31.19  38.00 -30.00   98
 20  ω     11.00 100.00   1.00   22.00    --   31.19  57.00-150.00   89
 21  ω     -7.00  23.00   1.00   22.00    --   31.19  92.00-137.15   30
 22  ω    -15.00  73.00   1.00   22.00    --   31.19 -99.00 -90.00   88
 23  ω    -10.00   4.00   1.00   22.00    --   31.19  98.00 123.21   14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0606424000
_diffrn_orient_matrix_UB_12      0.0083240000
_diffrn_orient_matrix_UB_13      0.0031080000
_diffrn_orient_matrix_UB_21      -0.0196168000
_diffrn_orient_matrix_UB_22      0.0206628000
_diffrn_orient_matrix_UB_23      -0.0220797000
_diffrn_orient_matrix_UB_31      -0.0069526000
_diffrn_orient_matrix_UB_32      0.0143368000
_diffrn_orient_matrix_UB_33      0.0299842000
_diffrn_oxdiff_digest_frames     
;
01a80a082f80993de43b4eace4da755ab101532f233
;
_diffrn_oxdiff_digest_hkl        
;
01179aaea4dffa4afaadb3b343cb2e2e3fccb5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18704
_reflns_number_total             23174
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         23174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+3.0070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          
'Disorder of  I1 over two sites (64:36), of C33/C34 (84:16), and of actone (75:25).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C43B) = Uanis(C43A)
3. Others
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(I1B)=1-FVAR(2)
 Sof(I1A)=FVAR(2)
 Sof(O1B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=Sof(C43B)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(O1A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(C43A)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B),
  C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33A(H33A,
 H33B), C33B(H33C,H33D), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B)
4.b Me refined with riding coordinates:
 C41B(H41D,H41E,H41F), C43B(H43D,H43E,H43F)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41A(H41A,H41B,
 H41C), C43A(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1A I 0.64629(11) 0.15800(4) 0.72075(6) 0.02605(14) Uani 0.636(13) 1 d . . P A
1
I1B I 0.6336(4) 0.16239(15) 0.71657(16) 0.0367(3) Uani 0.364(13) 1 d . . P A 2
P1 P 0.27699(3) 0.33781(2) 0.79305(2) 0.01142(5) Uani 1 1 d . . . . .
P2 P 0.17000(3) 0.40079(2) 0.90083(2) 0.01315(5) Uani 1 1 d . . . . .
P3 P 0.16717(3) 0.23635(2) 0.77469(2) 0.01340(5) Uani 1 1 d . . . . .
P4 P 0.29296(3) 0.39326(2) 0.65826(2) 0.01355(5) Uani 1 1 d . . . . .
N1 N 0.41370(9) 0.31392(4) 0.82231(5) 0.01559(18) Uani 1 1 d . . . . .
H1 H 0.4260(16) 0.2902(7) 0.8023(9) 0.024(4) Uiso 1 1 d . . . . .
N2 N 0.22863(9) 0.36080(4) 0.85934(5) 0.01578(18) Uani 1 1 d . . . . .
N3 N 0.20149(9) 0.29107(4) 0.75775(5) 0.01485(17) Uani 1 1 d . . . . .
N4 N 0.27758(9) 0.38070(4) 0.73519(5) 0.01468(17) Uani 1 1 d . . . . .
N5 N 0.26350(9) 0.43957(4) 0.95174(5) 0.01577(18) Uani 1 1 d . . . . .
N6 N 0.09247(10) 0.37179(4) 0.95406(5) 0.01716(19) Uani 1 1 d . . . . .
N7 N 0.08404(9) 0.44133(4) 0.84925(5) 0.01558(18) Uani 1 1 d . . . . .
N8 N 0.25954(9) 0.20157(4) 0.83169(5) 0.01695(18) Uani 1 1 d . . . . .
N9 N 0.04118(9) 0.23691(4) 0.80862(6) 0.01797(19) Uani 1 1 d . . . . .
N10 N 0.15526(10) 0.20494(4) 0.69993(5) 0.01727(19) Uani 1 1 d . . . . .
N11 N 0.18907(9) 0.36462(4) 0.59911(5) 0.01616(18) Uani 1 1 d . . . . .
N12 N 0.41903(10) 0.37825(4) 0.62976(6) 0.0205(2) Uani 1 1 d . . . . .
N13 N 0.28463(10) 0.45491(4) 0.65163(5) 0.01793(19) Uani 1 1 d . . . . .
C1 C 0.52320(10) 0.33580(5) 0.86544(6) 0.0165(2) Uani 1 1 d . . . . .
C2 C 0.62633(12) 0.29880(6) 0.86332(7) 0.0245(3) Uani 1 1 d . . . . .
H2A H 0.605272 0.266383 0.881487 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.700370 0.311410 0.892493 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.639392 0.294920 0.814623 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.55504(12) 0.38620(5) 0.83569(7) 0.0226(2) Uani 1 1 d . . . . .
H3A H 0.573191 0.381388 0.788183 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.625844 0.400340 0.866208 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.486462 0.409098 0.833640 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.50493(12) 0.34163(5) 0.94174(7) 0.0226(2) Uani 1 1 d . . . . .
H4A H 0.435047 0.363229 0.943412 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.577302 0.356641 0.969626 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.490727 0.308757 0.961150 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.34525(11) 0.46919(5) 0.91592(7) 0.0194(2) Uani 1 1 d . . . . .
H5A H 0.319327 0.465401 0.864424 0.023 Uiso 1 1 calc R . . . .
H5B H 0.427622 0.455030 0.928112 0.023 Uiso 1 1 calc R . . . .
C6 C 0.35157(14) 0.52461(5) 0.93330(8) 0.0280(3) Uani 1 1 d . . . . .
H6A H 0.407937 0.541013 0.907028 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.379730 0.529084 0.983943 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.271112 0.539478 0.920116 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.31080(12) 0.42809(5) 1.02623(6) 0.0189(2) Uani 1 1 d . . . . .
H7A H 0.398777 0.421881 1.031402 0.023 Uiso 1 1 calc R . . . .
H7B H 0.272551 0.396873 1.038994 0.023 Uiso 1 1 calc R . . . .
C8 C 0.28975(14) 0.46897(6) 1.07822(7) 0.0277(3) Uani 1 1 d . . . . .
H8A H 0.207174 0.481818 1.065462 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.347455 0.496220 1.076555 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.301138 0.455080 1.125962 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.09669(14) 0.31744(5) 0.96450(7) 0.0234(3) Uani 1 1 d . . . . .
H9A H 0.109452 0.301268 0.920172 0.028 Uiso 1 1 calc R . . . .
H9B H 0.017483 0.306119 0.974524 0.028 Uiso 1 1 calc R . . . .
C10 C 0.19575(17) 0.30001(6) 1.02426(8) 0.0332(3) Uani 1 1 d . . . . .
H10A H 0.275153 0.307389 1.012171 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.188242 0.263948 1.031076 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.187317 0.317527 1.067801 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.02836(12) 0.39950(5) 1.00252(7) 0.0207(2) Uani 1 1 d . . . . .
H11A H 0.051007 0.435209 1.001877 0.025 Uiso 1 1 calc R . . . .
H11B H 0.055174 0.386877 1.050983 0.025 Uiso 1 1 calc R . . . .
C12 C -0.10820(13) 0.39511(6) 0.98422(8) 0.0287(3) Uani 1 1 d . . . . .
H12A H -0.136653 0.411491 0.938922 0.043 Uiso 1 1 calc GR . . . .
H12B H -0.145005 0.411236 1.020993 0.043 Uiso 1 1 calc GR . . . .
H12C H -0.131114 0.359753 0.980950 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.04037(12) 0.48812(5) 0.87644(7) 0.0199(2) Uani 1 1 d . . . . .
H13A H 0.091797 0.496336 0.922076 0.024 Uiso 1 1 calc R . . . .
H13B H -0.043119 0.483016 0.885105 0.024 Uiso 1 1 calc R . . . .
C14 C 0.04149(18) 0.53177(5) 0.82649(8) 0.0341(4) Uani 1 1 d . . . . .
H14A H -0.015910 0.525427 0.782999 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.122874 0.535783 0.815398 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.018214 0.562321 0.848766 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.01109(11) 0.42344(5) 0.78304(6) 0.0176(2) Uani 1 1 d . . . . .
H15A H 0.050209 0.393242 0.767601 0.021 Uiso 1 1 calc R . . . .
H15B H 0.011814 0.449371 0.746492 0.021 Uiso 1 1 calc R . . . .
C16 C -0.11992(12) 0.41084(6) 0.78691(8) 0.0264(3) Uani 1 1 d . . . . .
H16A H -0.161005 0.399208 0.740725 0.040 Uiso 1 1 calc GR . . . .
H16B H -0.160778 0.440715 0.800511 0.040 Uiso 1 1 calc GR . . . .
H16C H -0.122207 0.384513 0.821983 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.27494(14) 0.21435(5) 0.90723(7) 0.0260(3) Uani 1 1 d . . . . .
H17A H 0.209814 0.237738 0.914293 0.031 Uiso 1 1 calc R . . . .
H17B H 0.352858 0.232060 0.920750 0.031 Uiso 1 1 calc R . . . .
C18 C 0.27290(18) 0.17029(7) 0.95580(8) 0.0387(4) Uani 1 1 d . . . . .
H18A H 0.198444 0.151148 0.941124 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.275979 0.182220 1.004162 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.342939 0.148876 0.953685 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.36861(11) 0.18037(5) 0.80983(7) 0.0203(2) Uani 1 1 d . . . . .
H19A H 0.440587 0.197339 0.836449 0.024 Uiso 1 1 calc R . . . .
H19B H 0.365983 0.187700 0.759235 0.024 Uiso 1 1 calc R . . . .
C20 C 0.38335(15) 0.12442(6) 0.82105(11) 0.0363(4) Uani 1 1 d . . . . .
H20A H 0.443718 0.111807 0.794287 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.305802 0.107800 0.804823 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.410032 0.117534 0.871273 0.054 Uiso 1 1 calc GR . . . .
C21 C -0.01442(13) 0.19054(5) 0.83016(7) 0.0223(2) Uani 1 1 d . . . . .
H21A H 0.047412 0.163813 0.837224 0.027 Uiso 1 1 calc R . . . .
H21B H -0.079562 0.179872 0.791663 0.027 Uiso 1 1 calc R . . . .
C22 C -0.06678(17) 0.19655(6) 0.89742(9) 0.0359(4) Uani 1 1 d . . . . .
H22A H -0.136480 0.219105 0.888668 0.054 Uiso 1 1 calc GR . . . .
H22B H -0.005101 0.210550 0.934518 0.054 Uiso 1 1 calc GR . . . .
H22C H -0.092473 0.163887 0.912413 0.054 Uiso 1 1 calc GR . . . .
C23 C -0.04438(12) 0.27828(5) 0.78787(7) 0.0226(2) Uani 1 1 d . . . . .
H23A H 0.001602 0.309982 0.790980 0.027 Uiso 1 1 calc R . . . .
H23B H -0.100603 0.280181 0.822091 0.027 Uiso 1 1 calc R . . . .
C24 C -0.11845(13) 0.27380(6) 0.71389(9) 0.0314(3) Uani 1 1 d . . . . .
H24A H -0.063875 0.271849 0.679412 0.047 Uiso 1 1 calc GR . . . .
H24B H -0.170815 0.303125 0.703853 0.047 Uiso 1 1 calc GR . . . .
H24C H -0.168229 0.243559 0.710899 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.11629(14) 0.15266(5) 0.69659(7) 0.0236(3) Uani 1 1 d . . . . .
H25A H 0.114883 0.140678 0.745043 0.028 Uiso 1 1 calc R . . . .
H25B H 0.176535 0.132405 0.677119 0.028 Uiso 1 1 calc R . . . .
C26 C -0.00705(16) 0.14408(6) 0.65221(8) 0.0347(4) Uani 1 1 d . . . . .
H26A H -0.004879 0.153275 0.603219 0.052 Uiso 1 1 calc GR . . . .
H26B H -0.067131 0.164651 0.670239 0.052 Uiso 1 1 calc GR . . . .
H26C H -0.028940 0.108752 0.654464 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.17490(12) 0.22713(5) 0.63313(6) 0.0203(2) Uani 1 1 d . . . . .
H27A H 0.198527 0.262547 0.641337 0.024 Uiso 1 1 calc R . . . .
H27B H 0.097936 0.226365 0.599212 0.024 Uiso 1 1 calc R . . . .
C28 C 0.27145(16) 0.20051(6) 0.60088(8) 0.0311(3) Uani 1 1 d . . . . .
H28A H 0.283006 0.217860 0.557753 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.246120 0.166014 0.589541 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.347591 0.200480 0.634524 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.06792(11) 0.35679(5) 0.61652(6) 0.0175(2) Uani 1 1 d . . . . .
H29A H 0.076555 0.349545 0.667519 0.021 Uiso 1 1 calc R . . . .
H29B H 0.031553 0.326995 0.590741 0.021 Uiso 1 1 calc R . . . .
C30 C -0.01881(13) 0.40071(6) 0.59915(7) 0.0256(3) Uani 1 1 d . . . . .
H30A H -0.031985 0.407063 0.548309 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.016004 0.430518 0.624380 0.038 Uiso 1 1 calc GR . . . .
H30C H -0.096113 0.392754 0.613599 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.19017(13) 0.36984(5) 0.52288(6) 0.0219(2) Uani 1 1 d . . . . .
H31A H 0.273111 0.378439 0.516092 0.026 Uiso 1 1 calc R . . . .
H31B H 0.136525 0.397870 0.504276 0.026 Uiso 1 1 calc R . . . .
C32 C 0.14956(14) 0.32304(6) 0.48057(7) 0.0272(3) Uani 1 1 d . . . . .
H32A H 0.157508 0.328262 0.431236 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.064933 0.315965 0.483410 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.200070 0.294752 0.499799 0.041 Uiso 1 1 calc GR . . . .
C33A C 0.43685(14) 0.32722(6) 0.60577(9) 0.0220(4) Uani 0.841(4) 1 d . . P B 1
H33A H 0.447160 0.328301 0.555796 0.026 Uiso 0.841(4) 1 calc R . P B 1
H33B H 0.363489 0.307329 0.608468 0.026 Uiso 0.841(4) 1 calc R . P B 1
C33B C 0.4590(7) 0.3192(3) 0.6486(4) 0.0167(17) Uani 0.159(4) 1 d . . P B 2
H33C H 0.525229 0.318272 0.689740 0.020 Uiso 0.159(4) 1 calc R . P B 2
H33D H 0.389359 0.300600 0.660886 0.020 Uiso 0.159(4) 1 calc R . P B 2
C34A C 0.54529(18) 0.30141(8) 0.64854(10) 0.0324(4) Uani 0.841(4) 1 d . . P B 1
H34A H 0.548554 0.266710 0.632764 0.049 Uiso 0.841(4) 1 calc GR . P B 1
H34B H 0.538188 0.301978 0.698511 0.049 Uiso 0.841(4) 1 calc GR . P B 1
H34C H 0.619295 0.318826 0.642009 0.049 Uiso 0.841(4) 1 calc GR . P B 1
C34B C 0.4996(11) 0.2950(4) 0.5872(5) 0.033(2) Uani 0.159(4) 1 d . . P B 2
H34D H 0.438679 0.300146 0.544926 0.049 Uiso 0.159(4) 1 calc GR . P B 2
H34E H 0.510476 0.259080 0.596216 0.049 Uiso 0.159(4) 1 calc GR . P B 2
H34F H 0.576509 0.309697 0.580185 0.049 Uiso 0.159(4) 1 calc GR . P B 2
C35 C 0.52602(13) 0.41086(6) 0.63891(8) 0.0262(3) Uani 1 1 d . . . . .
H35A H 0.589395 0.396352 0.675428 0.031 Uiso 1 1 calc R . . . .
H35B H 0.504020 0.443918 0.655947 0.031 Uiso 1 1 calc R . . . .
C36 C 0.57736(15) 0.41797(7) 0.57132(9) 0.0348(3) Uani 1 1 d . . . . .
H36A H 0.514185 0.431038 0.534292 0.052 Uiso 1 1 calc GR . . . .
H36B H 0.606037 0.385798 0.556370 0.052 Uiso 1 1 calc GR . . . .
H36C H 0.644872 0.441631 0.579835 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.29939(14) 0.48126(5) 0.58656(7) 0.0247(3) Uani 1 1 d . . . . .
H37A H 0.320800 0.456550 0.552526 0.030 Uiso 1 1 calc R . . . .
H37B H 0.367776 0.504914 0.597648 0.030 Uiso 1 1 calc R . . . .
C38 C 0.18838(19) 0.50991(6) 0.55176(8) 0.0373(4) Uani 1 1 d . . . . .
H38A H 0.203369 0.524343 0.507336 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.170971 0.536711 0.583173 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.119122 0.487155 0.542316 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.25448(12) 0.48642(5) 0.70839(6) 0.0189(2) Uani 1 1 d . . . . .
H39A H 0.233249 0.464755 0.746067 0.023 Uiso 1 1 calc R . . . .
H39B H 0.182626 0.506860 0.689735 0.023 Uiso 1 1 calc R . . . .
C40 C 0.35722(14) 0.52076(5) 0.73973(8) 0.0278(3) Uani 1 1 d . . . . .
H40A H 0.377850 0.542700 0.702855 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.427963 0.500725 0.759549 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.332205 0.541050 0.777038 0.042 Uiso 1 1 calc GR . . . .
O1A O 0.3566(3) 0.44134(9) 0.4219(2) 0.0555(9) Uani 0.754(9) 1 d . . P C 1
C41A C 0.3418(5) 0.4550(2) 0.3005(3) 0.0736(16) Uani 0.754(9) 1 d . . P C 1
H41A H 0.427548 0.445803 0.309316 0.110 Uiso 0.754(9) 1 calc GR . P C 1
H41B H 0.332821 0.489182 0.282285 0.110 Uiso 0.754(9) 1 calc GR . P C 1
H41C H 0.297174 0.432002 0.265781 0.110 Uiso 0.754(9) 1 calc GR . P C 1
C42A C 0.2934(3) 0.45178(12) 0.3668(2) 0.0314(6) Uani 0.754(9) 1 d . . P C 1
C43A C 0.1595(4) 0.46378(17) 0.36139(19) 0.0417(7) Uani 0.754(9) 1 d . . P C 1
H43A H 0.111590 0.439500 0.330279 0.063 Uiso 0.754(9) 1 calc GR . P C 1
H43B H 0.143588 0.497465 0.342092 0.063 Uiso 0.754(9) 1 calc GR . P C 1
H43C H 0.137192 0.462110 0.408314 0.063 Uiso 0.754(9) 1 calc GR . P C 1
O1B O 0.4020(9) 0.4414(2) 0.3898(5) 0.045(3) Uani 0.246(9) 1 d . . P C 2
C41B C 0.3183(12) 0.4584(7) 0.2719(7) 0.062(4) Uani 0.246(9) 1 d . . P C 2
H41D H 0.236368 0.465416 0.246962 0.094 Uiso 0.246(9) 1 calc R . P C 2
H41E H 0.371085 0.486756 0.266404 0.094 Uiso 0.246(9) 1 calc R . P C 2
H41F H 0.349250 0.428302 0.252197 0.094 Uiso 0.246(9) 1 calc R . P C 2
C42B C 0.3157(12) 0.4508(4) 0.3444(5) 0.036(2) Uani 0.246(9) 1 d . . P C 2
C43B C 0.1950(10) 0.4579(6) 0.3679(7) 0.0417(7) Uani 0.246(9) 1 d . . P C 2
H43D H 0.132945 0.465248 0.326879 0.063 Uiso 0.246(9) 1 calc R . P C 2
H43E H 0.173473 0.427276 0.390724 0.063 Uiso 0.246(9) 1 calc R . P C 2
H43F H 0.200580 0.485716 0.401358 0.063 Uiso 0.246(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 N1 1.6692(10) . ?
P1 N2 1.5954(10) . ?
P1 N3 1.5966(10) . ?
P1 N4 1.6012(10) . ?
P2 N2 1.5495(10) . ?
P2 N5 1.6697(10) . ?
P2 N6 1.6497(11) . ?
P2 N7 1.6634(10) . ?
P3 N3 1.5635(10) . ?
P3 N8 1.6604(10) . ?
P3 N9 1.6582(11) . ?
P3 N10 1.6536(10) . ?
P4 N4 1.5585(10) . ?
P4 N11 1.6704(10) . ?
P4 N12 1.6543(11) . ?
P4 N13 1.6568(11) . ?
N1 H1 0.768(18) . ?
N1 C1 1.4811(15) . ?
N5 C5 1.4722(16) . ?
N5 C7 1.4744(15) . ?
N6 C9 1.4685(17) . ?
N6 C11 1.4739(16) . ?
N7 C13 1.4741(15) . ?
N7 C15 1.4725(15) . ?
N8 C17 1.4761(16) . ?
N8 C19 1.4760(16) . ?
N9 C21 1.4808(16) . ?
N9 C23 1.4757(16) . ?
N10 C25 1.4646(16) . ?
N10 C27 1.4684(16) . ?
N11 C29 1.4716(16) . ?
N11 C31 1.4777(16) . ?
N12 C33A 1.4670(19) . ?
N12 C33B 1.666(7) . ?
N12 C35 1.4712(17) . ?
N13 C37 1.4727(16) . ?
N13 C39 1.4663(15) . ?
C1 C2 1.5300(17) . ?
C1 C3 1.5324(18) . ?
C1 C4 1.5272(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5200(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5294(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.530(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.515(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5239(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.526(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5269(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5213(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.515(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.487(12) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5171(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1A C42A 1.204(4) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41A C42A 1.476(5) . ?
C42A C43A 1.523(5) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
O1B C42B 1.215(12) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C41B C42B 1.417(13) . ?
C42B C43B 1.512(17) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?

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
N2 P1 N1 107.33(5) . . ?
N2 P1 N3 114.48(6) . . ?
N2 P1 N4 108.89(5) . . ?
N3 P1 N1 103.51(5) . . ?
N3 P1 N4 109.33(5) . . ?
N4 P1 N1 113.32(5) . . ?
N2 P2 N5 116.90(6) . . ?
N2 P2 N6 108.21(6) . . ?
N2 P2 N7 113.40(5) . . ?
N6 P2 N5 105.86(5) . . ?
N6 P2 N7 111.37(5) . . ?
N7 P2 N5 100.78(5) . . ?
N3 P3 N8 121.01(5) . . ?
N3 P3 N9 109.38(5) . . ?
N3 P3 N10 106.29(5) . . ?
N9 P3 N8 102.86(5) . . ?
N10 P3 N8 103.80(5) . . ?
N10 P3 N9 113.69(6) . . ?
N4 P4 N11 111.78(5) . . ?
N4 P4 N12 120.34(6) . . ?
N4 P4 N13 105.92(5) . . ?
N12 P4 N11 101.49(5) . . ?
N12 P4 N13 104.87(6) . . ?
N13 P4 N11 112.40(6) . . ?
P1 N1 H1 112.5(13) . . ?
C1 N1 P1 131.64(8) . . ?
C1 N1 H1 113.9(13) . . ?
P2 N2 P1 155.99(7) . . ?
P3 N3 P1 141.03(7) . . ?
P4 N4 P1 146.25(7) . . ?
C5 N5 P2 116.07(8) . . ?
C5 N5 C7 114.81(10) . . ?
C7 N5 P2 121.81(8) . . ?
C9 N6 P2 122.92(9) . . ?
C9 N6 C11 114.81(10) . . ?
C11 N6 P2 121.67(9) . . ?
C13 N7 P2 122.45(8) . . ?
C15 N7 P2 118.97(8) . . ?
C15 N7 C13 114.51(9) . . ?
C17 N8 P3 118.42(9) . . ?
C19 N8 P3 118.79(8) . . ?
C19 N8 C17 114.12(10) . . ?
C21 N9 P3 122.20(9) . . ?
C23 N9 P3 117.39(8) . . ?
C23 N9 C21 114.76(10) . . ?
C25 N10 P3 120.20(9) . . ?
C25 N10 C27 115.92(10) . . ?
C27 N10 P3 123.78(8) . . ?
C29 N11 P4 118.32(8) . . ?
C29 N11 C31 114.00(10) . . ?
C31 N11 P4 120.68(9) . . ?
P4 N12 C33B 111.9(3) . . ?
C33A N12 P4 120.12(9) . . ?
C33A N12 C35 115.94(11) . . ?
C35 N12 P4 122.99(9) . . ?
C35 N12 C33B 110.7(3) . . ?
C37 N13 P4 121.98(9) . . ?
C39 N13 P4 122.19(8) . . ?
C39 N13 C37 115.71(10) . . ?
N1 C1 C2 106.76(10) . . ?
N1 C1 C3 111.29(10) . . ?
N1 C1 C4 110.13(10) . . ?
C2 C1 C3 109.47(11) . . ?
C4 C1 C2 108.66(10) . . ?
C4 C1 C3 110.42(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 H5A 108.4 . . ?
N5 C5 H5B 108.4 . . ?
N5 C5 C6 115.58(11) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 108.6 . . ?
N5 C7 H7B 108.6 . . ?
N5 C7 C8 114.71(11) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 H9A 108.7 . . ?
N6 C9 H9B 108.7 . . ?
N6 C9 C10 114.05(12) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 108.9 . . ?
N6 C11 H11B 108.9 . . ?
N6 C11 C12 113.48(11) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
N7 C13 C14 112.94(11) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 H15A 108.5 . . ?
N7 C15 H15B 108.5 . . ?
N7 C15 C16 115.29(10) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 108.6 . . ?
N8 C17 H17B 108.6 . . ?
N8 C17 C18 114.77(12) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 108.6 . . ?
N8 C19 H19B 108.6 . . ?
N8 C19 C20 114.47(11) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 H21A 108.9 . . ?
N9 C21 H21B 108.9 . . ?
N9 C21 C22 113.19(11) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N9 C23 H23A 108.6 . . ?
N9 C23 H23B 108.6 . . ?
N9 C23 C24 114.76(12) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N10 C25 H25A 108.7 . . ?
N10 C25 H25B 108.7 . . ?
N10 C25 C26 114.02(12) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 H27A 108.9 . . ?
N10 C27 H27B 108.9 . . ?
N10 C27 C28 113.27(11) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 H29A 108.6 . . ?
N11 C29 H29B 108.6 . . ?
N11 C29 C30 114.87(11) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 H31A 108.8 . . ?
N11 C31 H31B 108.8 . . ?
N11 C31 C32 113.68(11) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33A H33A 108.9 . . ?
N12 C33A H33B 108.9 . . ?
N12 C33A C34A 113.21(14) . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A H33A 108.9 . . ?
C34A C33A H33B 108.9 . . ?
N12 C33B H33C 109.6 . . ?
N12 C33B H33D 109.6 . . ?
H33C C33B H33D 108.1 . . ?
C34B C33B N12 110.4(6) . . ?
C34B C33B H33C 109.6 . . ?
C34B C33B H33D 109.6 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N12 C35 H35A 108.9 . . ?
N12 C35 H35B 108.9 . . ?
N12 C35 C36 113.16(12) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 H37A 108.7 . . ?
N13 C37 H37B 108.7 . . ?
N13 C37 C38 114.43(12) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 H39A 109.0 . . ?
N13 C39 H39B 109.0 . . ?
N13 C39 C40 112.83(11) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C42A C41A H41A 109.5 . . ?
C42A C41A H41B 109.5 . . ?
C42A C41A H41C 109.5 . . ?
O1A C42A C41A 121.8(4) . . ?
O1A C42A C43A 122.3(3) . . ?
C41A C42A C43A 115.8(3) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C42B C41B H41D 109.5 . . ?
C42B C41B H41E 109.5 . . ?
C42B C41B H41F 109.5 . . ?
O1B C42B C41B 126.1(11) . . ?
O1B C42B C43B 117.1(9) . . ?
C41B C42B C43B 116.7(10) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

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
P1 N1 C1 C2 -169.73(10) . . . . ?
P1 N1 C1 C3 -50.33(15) . . . . ?
P1 N1 C1 C4 72.48(14) . . . . ?
P2 N5 C5 C6 132.49(10) . . . . ?
P2 N5 C7 C8 -126.28(11) . . . . ?
P2 N6 C9 C10 89.75(13) . . . . ?
P2 N6 C11 C12 112.88(12) . . . . ?
P2 N7 C13 C14 141.24(11) . . . . ?
P2 N7 C15 C16 96.19(12) . . . . ?
P3 N8 C17 C18 136.06(12) . . . . ?
P3 N8 C19 C20 -127.74(12) . . . . ?
P3 N9 C21 C22 141.49(12) . . . . ?
P3 N9 C23 C24 75.87(13) . . . . ?
P3 N10 C25 C26 111.78(12) . . . . ?
P3 N10 C27 C28 123.36(12) . . . . ?
P4 N11 C29 C30 85.75(12) . . . . ?
P4 N11 C31 C32 145.42(10) . . . . ?
P4 N12 C33A C34A -119.09(14) . . . . ?
P4 N12 C33B C34B 137.1(6) . . . . ?
P4 N12 C35 C36 -131.48(12) . . . . ?
P4 N13 C37 C38 116.91(12) . . . . ?
P4 N13 C39 C40 115.63(11) . . . . ?
N1 P1 N2 P2 133.32(18) . . . . ?
N1 P1 N3 P3 53.29(12) . . . . ?
N1 P1 N4 P4 70.33(13) . . . . ?
N2 P1 N1 C1 -52.39(12) . . . . ?
N2 P1 N3 P3 -63.20(12) . . . . ?
N2 P1 N4 P4 -170.31(11) . . . . ?
N2 P2 N5 C5 58.09(10) . . . . ?
N2 P2 N5 C7 -90.46(10) . . . . ?
N2 P2 N6 C9 7.60(12) . . . . ?
N2 P2 N6 C11 178.25(9) . . . . ?
N2 P2 N7 C13 -166.99(10) . . . . ?
N2 P2 N7 C15 36.94(11) . . . . ?
N3 P1 N1 C1 -173.82(11) . . . . ?
N3 P1 N2 P2 -112.41(18) . . . . ?
N3 P1 N4 P4 -44.57(14) . . . . ?
N3 P3 N8 C17 70.82(12) . . . . ?
N3 P3 N8 C19 -75.03(11) . . . . ?
N3 P3 N9 C21 -179.98(9) . . . . ?
N3 P3 N9 C23 27.93(11) . . . . ?
N3 P3 N10 C25 -176.16(10) . . . . ?
N3 P3 N10 C27 0.10(12) . . . . ?
N4 P1 N1 C1 67.86(12) . . . . ?
N4 P1 N2 P2 10.3(2) . . . . ?
N4 P1 N3 P3 174.34(10) . . . . ?
N4 P4 N11 C29 33.44(11) . . . . ?
N4 P4 N11 C31 -177.59(9) . . . . ?
N4 P4 N12 C33A 81.43(13) . . . . ?
N4 P4 N12 C33B 48.6(3) . . . . ?
N4 P4 N12 C35 -86.94(12) . . . . ?
N4 P4 N13 C37 177.91(10) . . . . ?
N4 P4 N13 C39 -6.09(12) . . . . ?
N5 P2 N2 P1 -94.81(19) . . . . ?
N5 P2 N6 C9 -118.46(10) . . . . ?
N5 P2 N6 C11 52.18(11) . . . . ?
N5 P2 N7 C13 -41.25(11) . . . . ?
N5 P2 N7 C15 162.69(9) . . . . ?
N6 P2 N2 P1 145.88(18) . . . . ?
N6 P2 N5 C5 178.65(9) . . . . ?
N6 P2 N5 C7 30.11(11) . . . . ?
N6 P2 N7 C13 70.67(11) . . . . ?
N6 P2 N7 C15 -85.39(10) . . . . ?
N7 P2 N2 P1 21.8(2) . . . . ?
N7 P2 N5 C5 -65.27(9) . . . . ?
N7 P2 N5 C7 146.19(9) . . . . ?
N7 P2 N6 C9 132.89(10) . . . . ?
N7 P2 N6 C11 -56.47(11) . . . . ?
N8 P3 N3 P1 -29.73(13) . . . . ?
N8 P3 N9 C21 -50.15(11) . . . . ?
N8 P3 N9 C23 157.76(9) . . . . ?
N8 P3 N10 C25 55.20(11) . . . . ?
N8 P3 N10 C27 -128.54(10) . . . . ?
N9 P3 N3 P1 89.40(11) . . . . ?
N9 P3 N8 C17 -51.48(11) . . . . ?
N9 P3 N8 C19 162.67(9) . . . . ?
N9 P3 N10 C25 -55.78(11) . . . . ?
N9 P3 N10 C27 120.48(10) . . . . ?
N10 P3 N3 P1 -147.48(10) . . . . ?
N10 P3 N8 C17 -170.20(10) . . . . ?
N10 P3 N8 C19 43.96(10) . . . . ?
N10 P3 N9 C21 61.40(11) . . . . ?
N10 P3 N9 C23 -90.69(10) . . . . ?
N11 P4 N4 P1 61.17(14) . . . . ?
N11 P4 N12 C33A -42.46(12) . . . . ?
N11 P4 N12 C33B -75.3(3) . . . . ?
N11 P4 N12 C35 149.17(11) . . . . ?
N11 P4 N13 C37 -59.76(12) . . . . ?
N11 P4 N13 C39 116.24(10) . . . . ?
N12 P4 N4 P1 -57.67(14) . . . . ?
N12 P4 N11 C29 162.95(9) . . . . ?
N12 P4 N11 C31 -48.07(11) . . . . ?
N12 P4 N13 C37 49.65(12) . . . . ?
N12 P4 N13 C39 -134.34(10) . . . . ?
N13 P4 N4 P1 -176.10(12) . . . . ?
N13 P4 N11 C29 -85.52(10) . . . . ?
N13 P4 N11 C31 63.46(11) . . . . ?
N13 P4 N12 C33A -159.62(11) . . . . ?
N13 P4 N12 C33B 167.6(3) . . . . ?
N13 P4 N12 C35 32.01(13) . . . . ?
C5 N5 C7 C8 84.82(14) . . . . ?
C7 N5 C5 C6 -76.76(14) . . . . ?
C9 N6 C11 C12 -75.77(15) . . . . ?
C11 N6 C9 C10 -81.48(15) . . . . ?
C13 N7 C15 C16 -61.70(15) . . . . ?
C15 N7 C13 C14 -61.73(15) . . . . ?
C17 N8 C19 C20 85.01(15) . . . . ?
C19 N8 C17 C18 -76.56(16) . . . . ?
C21 N9 C23 C24 -78.27(14) . . . . ?
C23 N9 C21 C22 -65.75(16) . . . . ?
C25 N10 C27 C28 -60.24(16) . . . . ?
C27 N10 C25 C26 -64.76(16) . . . . ?
C29 N11 C31 C32 -64.36(15) . . . . ?
C31 N11 C29 C30 -65.22(14) . . . . ?
C33A N12 C35 C36 59.70(18) . . . . ?
C33B N12 C35 C36 92.5(3) . . . . ?
C35 N12 C33A C34A 50.07(19) . . . . ?
C35 N12 C33B C34B -81.8(7) . . . . ?
C37 N13 C39 C40 -68.13(15) . . . . ?
C39 N13 C37 C38 -59.34(16) . . . . ?

_olex2_date_sample_data_collection 2022-02-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2xCl][PPh4]x2C6H6
_database_code_depnum_ccdc_archive 'CCDC 2337874'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_2xClPPh4x2C6H6      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note  
RESPONSE: That can be expected with a larger unit cell and using a beam stop.
;
# end Validation Reply Form

# was louis64

_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H16 F12 Se4, Cl, C24 H20 P, 2(C6 H6), 1[C6H6]'
_chemical_formula_sum            'C82 H54 Cl F12 P Se4'
_chemical_formula_weight         1649.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C82 H54 Cl F12 P Se4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 '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 0.1491 0.1597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0176 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1027 0.0952 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0931 2.2370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1681(8)
_cell_length_b                   21.1450(7)
_cell_length_c                   21.2518(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.640(5)
_cell_angle_gamma                90
_cell_volume                     7171.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40323
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.9210
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1336
1 0 -1 0.1072
0 -1 0 0.0904
0 1 0 0.0510
0 0 1 0.1497
0 0 -1 0.1625
-1 1 -1 0.0763
1 -1 0 0.1184
1 0 1 0.1301
-1 -1 -1 0.1247
8 2 23 0.1266

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
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
-0.9999 -0.0004 1.0019 0.0249 0.0380 0.0046
0.9999 0.0004 -1.0019 -0.0249 -0.0380 -0.0046
0.0003 -1.0009 0.0003 -0.0185 0.0150 -0.0237
-0.0003 1.0009 -0.0003 0.0185 -0.0150 0.0237
0.0009 -0.0003 0.9999 -0.0122 0.0234 0.0243
-0.0009 0.0003 -0.9999 0.0122 -0.0234 -0.0243
-1.0021 1.0012 -0.9982 0.0678 -0.0238 -0.0204
1.0011 -1.0009 -0.0017 -0.0556 0.0004 -0.0039
1.0018 -0.0003 0.9979 -0.0493 0.0088 0.0441
-1.0015 -1.0006 -0.9977 0.0307 0.0062 -0.0677
7.5677 1.5611 22.9619 -0.5304 0.4047 0.7449

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173219
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   0.00   1.00   35.00    --  -16.48 -60.00  71.00   87
  2  ω    -27.00  54.00   1.00   35.00    --  -16.48  60.00-149.00   81
  3  ω      5.00  87.00   1.00   35.00    --   17.10  60.00-149.00   82
  4  ω    -53.00  44.00   1.00   35.00    --   17.10 -60.00  71.00   97
  5  ω    -91.00 -28.00   1.00   35.00    --  -16.48 153.00 -84.02   63
  6  ω    -91.00 -30.00   1.00   35.00    --  -16.48 153.00-165.15   61
  7  ω    -14.00  38.00   1.00   35.00    --   17.10  77.00  60.00   52
  8  ω     27.00  86.00   1.00   35.00    --   17.10-146.00-125.75   59
  9  ω    -38.00  30.00   1.00   35.00    --   17.10 -77.00 -30.00   68
 10  ω     -5.00  90.00   1.00   35.00    --   17.10  38.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370790000
_diffrn_orient_matrix_UB_12      0.0184813000
_diffrn_orient_matrix_UB_13      -0.0121354000
_diffrn_orient_matrix_UB_21      -0.0145479000
_diffrn_orient_matrix_UB_22      -0.0149561000
_diffrn_orient_matrix_UB_23      0.0234354000
_diffrn_orient_matrix_UB_31      0.0197566000
_diffrn_orient_matrix_UB_32      0.0236534000
_diffrn_orient_matrix_UB_33      0.0243223000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17250
_reflns_number_total             20941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         20941
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+5.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          
;
Crystal contains one disordered solvent molecule, 
which could be refined at two positions with ratio of 76:24. 
A third benzene molecule could not been refine reasonably, 
therefore , a solvent mask was calculated and 154 electrons were 
found in a volume of 706 Ang³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H6] per asymmetric unit 
which account for 168 electrons 
per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
3. Others
 Sof(C71)=Sof(H8A)=Sof(C72)=Sof(H9A)=Sof(C73)=Sof(H1A)=Sof(C74)=Sof(H11A)=
 Sof(C75)=Sof(H4A)=Sof(C76)=Sof(H10A)=1-FVAR(1)
 Sof(C77)=Sof(H10)=Sof(C78)=Sof(H8)=Sof(C79)=Sof(H9)=Sof(C80)=Sof(H1)=Sof(C81)=
 Sof(H11)=Sof(C82)=Sof(H4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H00Q), C10(H01T), C21(H011), C28(H01G)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H01J), C7(H01U), C8(H00T), C12(H00W), C13(H013), C14(H01Q), C24(H01E),
 C25(H01V), C26(H00X), C30(H01B), C31(H01H), C32(H01O), C42(H028), C43(H02A),
 C44(H027), C45(H029), C46(H01W), C48(H01N), C49(H01L), C50(H01Y), C51(H02B),
 C52(H021), C54(H020), C55(H01X), C56(H01M), C57(H01R), C58(H019), C60(H01Z),
 C61(H023), C62(H024), C63(H022), C64(H01S), C65(H026), C66(H02E), C67(H02G),
 C68(H02D), C69(H02I), C70(H02H), C71(H8A), C72(H9A), C73(H1A), C74(H11A),
 C75(H4A), C76(H10A), C77(H10), C78(H8), C79(H9), C80(H1), C81(H11), C82(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22821(2) 0.62788(2) 0.68585(2) 0.01885(4) Uani 1 1 d . . . . .
Se2 Se 0.17015(2) 0.86189(2) 0.67825(2) 0.01894(4) Uani 1 1 d . . . . .
Se3 Se 0.02752(2) 0.81284(2) 0.78449(2) 0.02685(5) Uani 1 1 d . . . . .
Se4 Se 0.08953(2) 0.61416(2) 0.78799(2) 0.02051(4) Uani 1 1 d . . . . .
F1 F 0.36544(7) 0.55428(6) 0.72873(6) 0.0377(3) Uani 1 1 d . . . . .
F2 F 0.25985(8) 0.50254(5) 0.66083(7) 0.0327(3) Uani 1 1 d . . . . .
F3 F 0.32416(7) 0.56859(5) 0.62088(6) 0.0308(3) Uani 1 1 d . . . . .
F4 F 0.23061(10) 0.93725(7) 0.59894(7) 0.0467(4) Uani 1 1 d . . . . .
F5 F 0.12858(9) 0.98048(6) 0.61834(8) 0.0476(4) Uani 1 1 d . . . . .
F6 F 0.25052(8) 0.97464(6) 0.69817(6) 0.0389(3) Uani 1 1 d . . . . .
F7 F -0.06328(11) 0.91803(8) 0.79837(8) 0.0598(4) Uani 1 1 d . . . . .
F8 F 0.01712(11) 0.87461(9) 0.89130(7) 0.0682(5) Uani 1 1 d . . . . .
F9 F -0.10241(10) 0.83297(9) 0.83191(9) 0.0648(5) Uani 1 1 d . . . . .
F10 F -0.00383(8) 0.52852(6) 0.83135(7) 0.0375(3) Uani 1 1 d . . . . .
F11 F 0.13011(9) 0.52877(6) 0.88870(6) 0.0407(3) Uani 1 1 d . . . . .
F12 F 0.07889(8) 0.48262(5) 0.79126(6) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0.01076(11) 0.60794(8) 0.49019(8) 0.0162(3) Uani 1 1 d . . . . .
C2 C -0.05394(10) 0.65312(7) 0.47140(8) 0.0141(3) Uani 1 1 d . . . . .
C3 C -0.05377(10) 0.71053(7) 0.51458(8) 0.0135(3) Uani 1 1 d . . . . .
H00Q H 0.004933 0.718181 0.546675 0.016 Uiso 1 1 calc R U . . .
C4 C -0.08195(10) 0.76709(7) 0.46752(8) 0.0145(3) Uani 1 1 d . . . . .
C5 C -0.04296(11) 0.82666(8) 0.48278(8) 0.0175(3) Uani 1 1 d . . . . .
C6 C -0.07289(12) 0.87693(8) 0.43663(9) 0.0231(4) Uani 1 1 d . . . . .
H01J H -0.046153 0.917033 0.446412 0.028 Uiso 1 1 calc R U . . .
C7 C -0.14141(13) 0.86806(8) 0.37684(10) 0.0265(4) Uani 1 1 d . . . . .
H01U H -0.161172 0.902096 0.345829 0.032 Uiso 1 1 calc R U . . .
C8 C -0.18142(12) 0.80929(8) 0.36208(9) 0.0215(4) Uani 1 1 d . . . . .
H00T H -0.228794 0.803485 0.321523 0.026 Uiso 1 1 calc R U . . .
C9 C -0.15135(10) 0.75945(8) 0.40720(8) 0.0165(3) Uani 1 1 d . . . . .
C10 C -0.19215(10) 0.69439(7) 0.39435(8) 0.0161(3) Uani 1 1 d . . . . .
H01T H -0.228002 0.691091 0.345213 0.019 Uiso 1 1 calc R U . . .
C11 C -0.12242(10) 0.64566(7) 0.41024(8) 0.0159(3) Uani 1 1 d . . . . .
C12 C -0.12486(11) 0.59554(8) 0.36703(9) 0.0189(3) Uani 1 1 d . . . . .
H00W H -0.170746 0.591520 0.325158 0.023 Uiso 1 1 calc R U . . .
C13 C -0.06013(12) 0.55126(8) 0.38506(9) 0.0225(4) Uani 1 1 d . . . . .
H013 H -0.061816 0.517254 0.355364 0.027 Uiso 1 1 calc R U . . .
C14 C 0.00678(12) 0.55682(8) 0.44639(9) 0.0212(4) Uani 1 1 d . . . . .
H01Q H 0.050153 0.526049 0.458943 0.025 Uiso 1 1 calc R U . . .
C15 C 0.08082(11) 0.61241(7) 0.55333(9) 0.0171(3) Uani 1 1 d . . . . .
C16 C 0.13984(11) 0.61547(8) 0.60577(9) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.02648(11) 0.83711(7) 0.54535(9) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.08395(11) 0.84604(8) 0.59794(9) 0.0185(3) Uani 1 1 d . . . . .
C19 C -0.17966(11) 0.80175(8) 0.58188(9) 0.0182(3) Uani 1 1 d . . . . .
C20 C -0.18249(10) 0.74949(7) 0.54044(8) 0.0154(3) Uani 1 1 d . . . . .
C21 C -0.11272(10) 0.70049(7) 0.55799(8) 0.0142(3) Uani 1 1 d . . . . .
H011 H -0.077352 0.704428 0.607176 0.017 Uiso 1 1 calc R U . . .
C22 C -0.15421(10) 0.63599(7) 0.54582(8) 0.0150(3) Uani 1 1 d . . . . .
C23 C -0.12702(11) 0.58609(8) 0.59264(8) 0.0166(3) Uani 1 1 d . . . . .
C24 C -0.16996(12) 0.52798(8) 0.57837(10) 0.0220(4) Uani 1 1 d . . . . .
H01E H -0.152197 0.494175 0.609917 0.026 Uiso 1 1 calc R U . . .
C25 C -0.23806(12) 0.51992(8) 0.51844(10) 0.0245(4) Uani 1 1 d . . . . .
H01V H -0.266512 0.480463 0.508998 0.029 Uiso 1 1 calc R U . . .
C26 C -0.26515(11) 0.56925(8) 0.47190(9) 0.0212(4) Uani 1 1 d . . . . .
H00X H -0.312146 0.563493 0.431057 0.025 Uiso 1 1 calc R U . . .
C27 C -0.22314(11) 0.62703(8) 0.48541(9) 0.0166(3) Uani 1 1 d . . . . .
C28 C -0.25066(10) 0.68333(8) 0.43800(8) 0.0172(3) Uani 1 1 d . . . . .
H01G H -0.309194 0.675374 0.405749 0.021 Uiso 1 1 calc R U . . .
C29 C -0.25179(11) 0.74106(8) 0.48008(9) 0.0173(3) Uani 1 1 d . . . . .
C30 C -0.31747(11) 0.78453(9) 0.46077(9) 0.0229(4) Uani 1 1 d . . . . .
H01B H -0.364264 0.778602 0.419830 0.027 Uiso 1 1 calc R U . . .
C31 C -0.31426(12) 0.83687(9) 0.50183(10) 0.0274(4) Uani 1 1 d . . . . .
H01H H -0.358884 0.866608 0.488619 0.033 Uiso 1 1 calc R U . . .
C32 C -0.24635(12) 0.84559(9) 0.56167(10) 0.0244(4) Uani 1 1 d . . . . .
H01O H -0.244626 0.881295 0.589292 0.029 Uiso 1 1 calc R U . . .
C33 C -0.11146(11) 0.80932(8) 0.64603(9) 0.0183(3) Uani 1 1 d . . . . .
C34 C -0.05745(11) 0.81249(8) 0.70129(9) 0.0209(3) Uani 1 1 d . . . . .
C35 C -0.05624(11) 0.59393(8) 0.65508(9) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.00168(11) 0.60130(8) 0.70774(9) 0.0187(3) Uani 1 1 d . . . . .
C37 C 0.29699(11) 0.55883(8) 0.67163(9) 0.0210(3) Uani 1 1 d . . . . .
C38 C 0.19560(13) 0.94346(9) 0.64539(10) 0.0277(4) Uani 1 1 d . . . . .
C39 C -0.03572(16) 0.86242(13) 0.82790(12) 0.0424(6) Uani 1 1 d . . . . .
C40 C 0.07114(12) 0.53318(9) 0.82598(10) 0.0256(4) Uani 1 1 d . . . . .
Cl1 Cl 0.12092(3) 0.73360(2) 0.71472(2) 0.02057(8) Uani 1 1 d . . . . .
P1 P 0.13239(3) 0.82733(2) 0.33035(2) 0.01760(9) Uani 1 1 d . . . . .
C41 C 0.11891(11) 0.90556(8) 0.35796(9) 0.0210(3) Uani 1 1 d . . . . .
C42 C 0.17407(16) 0.92922(10) 0.41930(11) 0.0367(5) Uani 1 1 d . . . . .
H028 H 0.219507 0.904020 0.447173 0.044 Uiso 1 1 calc R U . . .
C43 C 0.16254(19) 0.98971(11) 0.43966(12) 0.0464(7) Uani 1 1 d . . . . .
H02A H 0.200025 1.005796 0.481648 0.056 Uiso 1 1 calc R U . . .
C44 C 0.09688(16) 1.02660(10) 0.39921(12) 0.0386(5) Uani 1 1 d . . . . .
H027 H 0.088951 1.067772 0.413727 0.046 Uiso 1 1 calc R U . . .
C45 C 0.04252(14) 1.00391(10) 0.33760(13) 0.0387(5) Uani 1 1 d . . . . .
H029 H -0.002213 1.029649 0.309647 0.046 Uiso 1 1 calc R U . . .
C46 C 0.05346(13) 0.94333(10) 0.31662(12) 0.0330(5) Uani 1 1 d . . . . .
H01W H 0.016406 0.927736 0.274222 0.040 Uiso 1 1 calc R U . . .
C47 C 0.17655(11) 0.77650(8) 0.40280(9) 0.0209(3) Uani 1 1 d . . . . .
C48 C 0.15042(12) 0.78183(9) 0.45760(9) 0.0237(4) Uani 1 1 d . . . . .
H01N H 0.112666 0.814411 0.458339 0.028 Uiso 1 1 calc R U . . .
C49 C 0.18003(13) 0.73913(10) 0.51108(10) 0.0279(4) Uani 1 1 d . . . . .
H01L H 0.163171 0.742965 0.548761 0.033 Uiso 1 1 calc R U . . .
C50 C 0.23410(13) 0.69102(11) 0.50939(11) 0.0331(5) Uani 1 1 d . . . . .
H01Y H 0.253526 0.661603 0.545653 0.040 Uiso 1 1 calc R U . . .
C51 C 0.26001(14) 0.68560(12) 0.45495(12) 0.0400(5) Uani 1 1 d . . . . .
H02B H 0.296966 0.652459 0.454092 0.048 Uiso 1 1 calc R U . . .
C52 C 0.23215(13) 0.72835(11) 0.40189(11) 0.0335(5) Uani 1 1 d . . . . .
H021 H 0.250673 0.725014 0.365052 0.040 Uiso 1 1 calc R U . . .
C53 C 0.03289(11) 0.79505(8) 0.27607(9) 0.0190(3) Uani 1 1 d . . . . .
C54 C -0.01282(13) 0.75531(10) 0.30183(10) 0.0302(4) Uani 1 1 d . . . . .
H020 H 0.008021 0.744954 0.348626 0.036 Uiso 1 1 calc R U . . .
C55 C -0.08939(13) 0.73074(11) 0.25868(11) 0.0340(5) Uani 1 1 d . . . . .
H01X H -0.120623 0.703534 0.276119 0.041 Uiso 1 1 calc R U . . .
C56 C -0.11981(12) 0.74595(9) 0.19061(10) 0.0267(4) Uani 1 1 d . . . . .
H01M H -0.171854 0.729119 0.161289 0.032 Uiso 1 1 calc R U . . .
C57 C -0.07439(12) 0.78574(9) 0.16516(10) 0.0269(4) Uani 1 1 d . . . . .
H01R H -0.095676 0.796209 0.118396 0.032 Uiso 1 1 calc R U . . .
C58 C 0.00189(12) 0.81044(9) 0.20733(10) 0.0229(4) Uani 1 1 d . . . . .
H019 H 0.032799 0.837636 0.189568 0.028 Uiso 1 1 calc R U . . .
C59 C 0.20069(11) 0.82794(8) 0.28359(9) 0.0201(3) Uani 1 1 d . . . . .
C60 C 0.25718(12) 0.87738(9) 0.29070(10) 0.0266(4) Uani 1 1 d . . . . .
H01Z H 0.256283 0.913443 0.317076 0.032 Uiso 1 1 calc R U . . .
C61 C 0.31496(14) 0.87348(10) 0.25882(11) 0.0336(5) Uani 1 1 d . . . . .
H023 H 0.352746 0.907387 0.262661 0.040 Uiso 1 1 calc R U . . .
C62 C 0.31732(14) 0.82042(11) 0.22170(12) 0.0347(5) Uani 1 1 d . . . . .
H024 H 0.358054 0.817393 0.201376 0.042 Uiso 1 1 calc R U . . .
C63 C 0.26050(14) 0.77138(10) 0.21384(11) 0.0321(5) Uani 1 1 d . . . . .
H022 H 0.261984 0.735266 0.187705 0.039 Uiso 1 1 calc R U . . .
C64 C 0.20151(12) 0.77527(9) 0.24429(10) 0.0252(4) Uani 1 1 d . . . . .
H01S H 0.161953 0.742217 0.238351 0.030 Uiso 1 1 calc R U . . .
C65 C -0.54897(15) 0.86787(11) 0.43126(12) 0.0383(5) Uani 1 1 d . . . . .
H026 H -0.526575 0.862175 0.396905 0.046 Uiso 1 1 calc R U . . .
C66 C -0.5627(2) 0.92738(13) 0.45097(15) 0.0621(9) Uani 1 1 d . . . . .
H02E H -0.550502 0.963343 0.429415 0.074 Uiso 1 1 calc R U . . .
C67 C -0.5939(2) 0.93562(15) 0.50153(16) 0.0660(9) Uani 1 1 d . . . . .
H02G H -0.602513 0.977131 0.514789 0.079 Uiso 1 1 calc R U . . .
C68 C -0.61236(17) 0.88489(16) 0.53255(13) 0.0524(7) Uani 1 1 d . . . . .
H02D H -0.633602 0.890596 0.567595 0.063 Uiso 1 1 calc R U . . .
C69 C -0.6002(3) 0.82616(16) 0.51296(18) 0.0739(10) Uani 1 1 d . . . . .
H02I H -0.613533 0.790435 0.534154 0.089 Uiso 1 1 calc R U . . .
C70 C -0.5684(2) 0.81728(13) 0.46235(17) 0.0654(9) Uani 1 1 d . . . . .
H02H H -0.560096 0.775623 0.449277 0.078 Uiso 1 1 calc R U . . .
C71 C -0.2078(8) 0.4086(6) 0.7762(7) 0.0558(5) Uani 0.241(3) 1 d . U P A 2
H8A H -0.255079 0.421787 0.785868 0.067 Uiso 0.241(3) 1 calc R U P A 2
C72 C -0.1372(9) 0.3910(6) 0.8298(8) 0.0557(5) Uani 0.241(3) 1 d . U P A 2
H9A H -0.135506 0.391482 0.875023 0.067 Uiso 0.241(3) 1 calc R U P A 2
C73 C -0.0765(12) 0.3745(8) 0.8164(8) 0.0557(5) Uani 0.241(3) 1 d . U P A 2
H1A H -0.028840 0.360119 0.853347 0.067 Uiso 0.241(3) 1 calc R U P A 2
C74 C -0.0694(9) 0.3745(5) 0.7501(7) 0.0560(6) Uani 0.241(3) 1 d . U P A 2
H11A H -0.019751 0.363561 0.742759 0.067 Uiso 0.241(3) 1 calc R U P A 2
C75 C -0.1431(9) 0.3923(6) 0.6992(8) 0.0561(6) Uani 0.241(3) 1 d . U P A 2
H4A H -0.144810 0.393542 0.654036 0.067 Uiso 0.241(3) 1 calc R U P A 2
C76 C -0.2148(10) 0.4085(6) 0.7109(9) 0.0560(5) Uani 0.241(3) 1 d . U P A 2
H10A H -0.265794 0.418916 0.675143 0.067 Uiso 0.241(3) 1 calc R U P A 2
C77 C -0.2252(3) 0.44853(18) 0.7614(2) 0.0558(5) Uani 0.759(3) 1 d . U P A 1
H10 H -0.276446 0.471328 0.748084 0.067 Uiso 0.759(3) 1 calc R U P A 1
C78 C -0.1783(2) 0.44033(17) 0.8286(2) 0.0553(5) Uani 0.759(3) 1 d . U P A 1
H8 H -0.195622 0.458604 0.862146 0.066 Uiso 0.759(3) 1 calc R U P A 1
C79 C -0.1052(3) 0.40513(19) 0.8473(2) 0.0557(5) Uani 0.759(3) 1 d . U P A 1
H9 H -0.073939 0.397881 0.893974 0.067 Uiso 0.759(3) 1 calc R U P A 1
C80 C -0.0756(4) 0.3794(2) 0.7978(3) 0.0556(5) Uani 0.759(3) 1 d . U P A 1
H1 H -0.024621 0.356348 0.810732 0.067 Uiso 0.759(3) 1 calc R U P A 1
C81 C -0.1240(3) 0.38949(19) 0.7310(2) 0.0561(5) Uani 0.759(3) 1 d . U P A 1
H11 H -0.106418 0.372839 0.696860 0.067 Uiso 0.759(3) 1 calc R U P A 1
C82 C -0.1979(3) 0.4234(2) 0.7124(3) 0.0559(5) Uani 0.759(3) 1 d . U P A 1
H4 H -0.230371 0.429656 0.665760 0.067 Uiso 0.759(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.8338(17) . ?
Se1 C37 1.9698(18) . ?
Se2 C18 1.8309(17) . ?
Se2 C38 1.9696(19) . ?
Se3 C34 1.8309(18) . ?
Se3 C39 1.967(2) . ?
Se4 C36 1.8331(18) . ?
Se4 C40 1.9678(19) . ?
F1 C37 1.346(2) . ?
F2 C37 1.330(2) . ?
F3 C37 1.340(2) . ?
F4 C38 1.338(3) . ?
F5 C38 1.334(2) . ?
F6 C38 1.342(2) . ?
F7 C39 1.335(3) . ?
F8 C39 1.343(3) . ?
F9 C39 1.333(3) . ?
F10 C40 1.337(2) . ?
F11 C40 1.347(2) . ?
F12 C40 1.333(2) . ?
C1 C2 1.407(2) . ?
C1 C14 1.412(2) . ?
C1 C15 1.437(2) . ?
C2 C3 1.521(2) . ?
C2 C11 1.403(2) . ?
C3 H00Q 1.0000 . ?
C3 C4 1.519(2) . ?
C3 C21 1.615(2) . ?
C4 C5 1.407(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.409(2) . ?
C5 C17 1.439(2) . ?
C6 H01J 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H01U 0.9500 . ?
C7 C8 1.398(2) . ?
C8 H00T 0.9500 . ?
C8 C9 1.390(2) . ?
C9 C10 1.522(2) . ?
C10 H01T 1.0000 . ?
C10 C11 1.520(2) . ?
C10 C28 1.616(2) . ?
C11 C12 1.393(2) . ?
C12 H00W 0.9500 . ?
C12 C13 1.395(2) . ?
C13 H013 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H01Q 0.9500 . ?
C15 C16 1.200(2) . ?
C17 C18 1.202(2) . ?
C19 C20 1.403(2) . ?
C19 C32 1.411(2) . ?
C19 C33 1.441(2) . ?
C20 C21 1.522(2) . ?
C20 C29 1.403(2) . ?
C21 H011 1.0000 . ?
C21 C22 1.516(2) . ?
C22 C23 1.407(2) . ?
C22 C27 1.402(2) . ?
C23 C24 1.407(2) . ?
C23 C35 1.441(2) . ?
C24 H01E 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H01V 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H00X 0.9500 . ?
C26 C27 1.394(2) . ?
C27 C28 1.518(2) . ?
C28 H01G 1.0000 . ?
C28 C29 1.518(2) . ?
C29 C30 1.394(2) . ?
C30 H01B 0.9500 . ?
C30 C31 1.398(3) . ?
C31 H01H 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H01O 0.9500 . ?
C33 C34 1.200(2) . ?
C35 C36 1.202(2) . ?
P1 C41 1.7982(19) . ?
P1 C47 1.7999(18) . ?
P1 C53 1.8060(18) . ?
P1 C59 1.7951(18) . ?
C41 C42 1.391(3) . ?
C41 C46 1.394(3) . ?
C42 H028 0.9500 . ?
C42 C43 1.388(3) . ?
C43 H02A 0.9500 . ?
C43 C44 1.380(4) . ?
C44 H027 0.9500 . ?
C44 C45 1.384(3) . ?
C45 H029 0.9500 . ?
C45 C46 1.392(3) . ?
C46 H01W 0.9500 . ?
C47 C48 1.398(3) . ?
C47 C52 1.401(3) . ?
C48 H01N 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H01L 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H01Y 0.9500 . ?
C50 C51 1.389(3) . ?
C51 H02B 0.9500 . ?
C51 C52 1.386(3) . ?
C52 H021 0.9500 . ?
C53 C54 1.392(3) . ?
C53 C58 1.396(3) . ?
C54 H020 0.9500 . ?
C54 C55 1.396(3) . ?
C55 H01X 0.9500 . ?
C55 C56 1.383(3) . ?
C56 H01M 0.9500 . ?
C56 C57 1.385(3) . ?
C57 H01R 0.9500 . ?
C57 C58 1.388(3) . ?
C58 H019 0.9500 . ?
C59 C60 1.396(2) . ?
C59 C64 1.395(3) . ?
C60 H01Z 0.9500 . ?
C60 C61 1.395(3) . ?
C61 H023 0.9500 . ?
C61 C62 1.381(3) . ?
C62 H024 0.9500 . ?
C62 C63 1.391(3) . ?
C63 H022 0.9500 . ?
C63 C64 1.391(3) . ?
C64 H01S 0.9500 . ?
C65 H026 0.9500 . ?
C65 C66 1.374(4) . ?
C65 C70 1.362(4) . ?
C66 H02E 0.9500 . ?
C66 C67 1.377(4) . ?
C67 H02G 0.9500 . ?
C67 C68 1.357(4) . ?
C68 H02D 0.9500 . ?
C68 C69 1.350(5) . ?
C69 H02I 0.9500 . ?
C69 C70 1.387(5) . ?
C70 H02H 0.9500 . ?
C71 H8A 0.9500 . ?
C71 C72 1.373(18) . ?
C71 C76 1.35(2) . ?
C72 H9A 0.9500 . ?
C72 C73 1.23(2) . ?
C73 H1A 0.9500 . ?
C73 C74 1.46(2) . ?
C74 H11A 0.9500 . ?
C74 C75 1.379(19) . ?
C75 H4A 0.9500 . ?
C75 C76 1.39(2) . ?
C76 H10A 0.9500 . ?
C77 H10 0.9500 . ?
C77 C78 1.368(6) . ?
C77 C82 1.396(7) . ?
C78 H8 0.9500 . ?
C78 C79 1.385(6) . ?
C79 H9 0.9500 . ?
C79 C80 1.433(8) . ?
C80 H1 0.9500 . ?
C80 C81 1.372(7) . ?
C81 H11 0.9500 . ?
C81 C82 1.381(7) . ?
C82 H4 0.9500 . ?

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 95.12(7) . . ?
C18 Se2 C38 92.20(8) . . ?
C34 Se3 C39 94.25(9) . . ?
C36 Se4 C40 92.93(8) . . ?
C2 C1 C14 119.45(15) . . ?
C2 C1 C15 121.46(15) . . ?
C14 C1 C15 119.09(15) . . ?
C1 C2 C3 123.02(14) . . ?
C11 C2 C1 119.39(15) . . ?
C11 C2 C3 117.58(14) . . ?
C2 C3 H00Q 108.5 . . ?
C2 C3 C21 112.18(12) . . ?
C4 C3 C2 107.56(13) . . ?
C4 C3 H00Q 108.5 . . ?
C4 C3 C21 111.40(13) . . ?
C21 C3 H00Q 108.5 . . ?
C5 C4 C3 122.96(14) . . ?
C9 C4 C3 117.94(14) . . ?
C9 C4 C5 119.08(14) . . ?
C4 C5 C6 119.65(15) . . ?
C4 C5 C17 120.81(15) . . ?
C6 C5 C17 119.53(15) . . ?
C5 C6 H01J 119.9 . . ?
C7 C6 C5 120.21(16) . . ?
C7 C6 H01J 119.9 . . ?
C6 C7 H01U 119.8 . . ?
C6 C7 C8 120.35(16) . . ?
C8 C7 H01U 119.8 . . ?
C7 C8 H00T 120.3 . . ?
C9 C8 C7 119.50(16) . . ?
C9 C8 H00T 120.3 . . ?
C4 C9 C10 116.63(14) . . ?
C8 C9 C4 121.20(15) . . ?
C8 C9 C10 122.17(15) . . ?
C9 C10 H01T 108.4 . . ?
C9 C10 C28 111.73(13) . . ?
C11 C10 C9 107.47(13) . . ?
C11 C10 H01T 108.4 . . ?
C11 C10 C28 112.30(13) . . ?
C28 C10 H01T 108.4 . . ?
C2 C11 C10 116.86(14) . . ?
C12 C11 C2 120.50(15) . . ?
C12 C11 C10 122.65(15) . . ?
C11 C12 H00W 119.9 . . ?
C11 C12 C13 120.17(16) . . ?
C13 C12 H00W 119.9 . . ?
C12 C13 H013 120.0 . . ?
C14 C13 C12 120.04(16) . . ?
C14 C13 H013 120.0 . . ?
C1 C14 H01Q 119.8 . . ?
C13 C14 C1 120.40(16) . . ?
C13 C14 H01Q 119.8 . . ?
C16 C15 C1 179.11(19) . . ?
C15 C16 Se1 174.81(15) . . ?
C18 C17 C5 179.3(2) . . ?
C17 C18 Se2 178.33(16) . . ?
C20 C19 C32 119.35(16) . . ?
C20 C19 C33 120.62(15) . . ?
C32 C19 C33 119.97(15) . . ?
C19 C20 C21 122.71(14) . . ?
C29 C20 C19 119.72(15) . . ?
C29 C20 C21 117.57(14) . . ?
C3 C21 H011 108.6 . . ?
C20 C21 C3 111.88(13) . . ?
C20 C21 H011 108.6 . . ?
C22 C21 C3 112.00(13) . . ?
C22 C21 C20 107.03(13) . . ?
C22 C21 H011 108.6 . . ?
C23 C22 C21 122.80(14) . . ?
C27 C22 C21 117.57(14) . . ?
C27 C22 C23 119.62(15) . . ?
C22 C23 C24 119.46(16) . . ?
C22 C23 C35 120.82(15) . . ?
C24 C23 C35 119.72(15) . . ?
C23 C24 H01E 119.9 . . ?
C25 C24 C23 120.19(16) . . ?
C25 C24 H01E 119.9 . . ?
C24 C25 H01V 119.7 . . ?
C24 C25 C26 120.52(16) . . ?
C26 C25 H01V 119.7 . . ?
C25 C26 H00X 120.1 . . ?
C27 C26 C25 119.85(17) . . ?
C27 C26 H00X 120.1 . . ?
C22 C27 C28 116.93(14) . . ?
C26 C27 C22 120.35(16) . . ?
C26 C27 C28 122.68(15) . . ?
C10 C28 H01G 108.1 . . ?
C27 C28 C10 112.80(13) . . ?
C27 C28 H01G 108.1 . . ?
C29 C28 C10 111.56(13) . . ?
C29 C28 C27 107.95(14) . . ?
C29 C28 H01G 108.1 . . ?
C20 C29 C28 116.77(14) . . ?
C30 C29 C20 120.43(16) . . ?
C30 C29 C28 122.80(15) . . ?
C29 C30 H01B 120.1 . . ?
C29 C30 C31 119.79(16) . . ?
C31 C30 H01B 120.1 . . ?
C30 C31 H01H 119.8 . . ?
C32 C31 C30 120.32(16) . . ?
C32 C31 H01H 119.8 . . ?
C19 C32 H01O 119.8 . . ?
C31 C32 C19 120.38(17) . . ?
C31 C32 H01O 119.8 . . ?
C34 C33 C19 175.32(19) . . ?
C33 C34 Se3 176.53(16) . . ?
C36 C35 C23 178.49(19) . . ?
C35 C36 Se4 178.90(16) . . ?
F1 C37 Se1 106.75(12) . . ?
F2 C37 Se1 114.42(12) . . ?
F2 C37 F1 107.19(14) . . ?
F2 C37 F3 106.62(15) . . ?
F3 C37 Se1 114.56(12) . . ?
F3 C37 F1 106.83(15) . . ?
F4 C38 Se2 113.22(14) . . ?
F4 C38 F6 107.24(16) . . ?
F5 C38 Se2 113.44(14) . . ?
F5 C38 F4 106.89(17) . . ?
F5 C38 F6 107.48(16) . . ?
F6 C38 Se2 108.25(13) . . ?
F7 C39 Se3 114.23(17) . . ?
F7 C39 F8 107.1(2) . . ?
F8 C39 Se3 106.71(17) . . ?
F9 C39 Se3 114.61(17) . . ?
F9 C39 F7 106.1(2) . . ?
F9 C39 F8 107.7(2) . . ?
F10 C40 Se4 113.85(12) . . ?
F10 C40 F11 107.84(16) . . ?
F11 C40 Se4 106.88(13) . . ?
F12 C40 Se4 114.01(13) . . ?
F12 C40 F10 106.49(16) . . ?
F12 C40 F11 107.46(15) . . ?
C41 P1 C47 109.54(9) . . ?
C41 P1 C53 110.54(8) . . ?
C47 P1 C53 108.75(8) . . ?
C59 P1 C41 111.28(8) . . ?
C59 P1 C47 108.83(8) . . ?
C59 P1 C53 107.82(8) . . ?
C42 C41 P1 120.76(15) . . ?
C42 C41 C46 119.75(18) . . ?
C46 C41 P1 119.48(14) . . ?
C41 C42 H028 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H028 120.1 . . ?
C42 C43 H02A 119.8 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H02A 119.8 . . ?
C43 C44 H027 119.9 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H027 119.9 . . ?
C44 C45 H029 120.0 . . ?
C44 C45 C46 119.9(2) . . ?
C46 C45 H029 120.0 . . ?
C41 C46 H01W 120.1 . . ?
C45 C46 C41 119.9(2) . . ?
C45 C46 H01W 120.1 . . ?
C48 C47 P1 120.06(14) . . ?
C48 C47 C52 119.98(17) . . ?
C52 C47 P1 119.76(15) . . ?
C47 C48 H01N 120.2 . . ?
C49 C48 C47 119.65(18) . . ?
C49 C48 H01N 120.2 . . ?
C48 C49 H01L 120.0 . . ?
C50 C49 C48 120.06(19) . . ?
C50 C49 H01L 120.0 . . ?
C49 C50 H01Y 119.8 . . ?
C49 C50 C51 120.35(19) . . ?
C51 C50 H01Y 119.8 . . ?
C50 C51 H02B 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H02B 119.9 . . ?
C47 C52 H021 120.2 . . ?
C51 C52 C47 119.7(2) . . ?
C51 C52 H021 120.2 . . ?
C54 C53 P1 120.96(14) . . ?
C54 C53 C58 119.96(17) . . ?
C58 C53 P1 119.08(13) . . ?
C53 C54 H020 120.1 . . ?
C53 C54 C55 119.79(19) . . ?
C55 C54 H020 120.1 . . ?
C54 C55 H01X 119.9 . . ?
C56 C55 C54 120.10(19) . . ?
C56 C55 H01X 119.9 . . ?
C55 C56 H01M 120.0 . . ?
C55 C56 C57 119.98(18) . . ?
C57 C56 H01M 120.0 . . ?
C56 C57 H01R 119.7 . . ?
C56 C57 C58 120.64(18) . . ?
C58 C57 H01R 119.7 . . ?
C53 C58 H019 120.2 . . ?
C57 C58 C53 119.52(17) . . ?
C57 C58 H019 120.2 . . ?
C60 C59 P1 121.00(14) . . ?
C64 C59 P1 118.59(13) . . ?
C64 C59 C60 120.18(17) . . ?
C59 C60 H01Z 120.2 . . ?
C61 C60 C59 119.57(19) . . ?
C61 C60 H01Z 120.2 . . ?
C60 C61 H023 119.9 . . ?
C62 C61 C60 120.10(19) . . ?
C62 C61 H023 119.9 . . ?
C61 C62 H024 119.8 . . ?
C61 C62 C63 120.49(19) . . ?
C63 C62 H024 119.8 . . ?
C62 C63 H022 120.0 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H022 120.0 . . ?
C59 C64 H01S 120.1 . . ?
C63 C64 C59 119.71(17) . . ?
C63 C64 H01S 120.1 . . ?
C66 C65 H026 120.9 . . ?
C70 C65 H026 120.9 . . ?
C70 C65 C66 118.1(3) . . ?
C65 C66 H02E 119.5 . . ?
C65 C66 C67 120.9(3) . . ?
C67 C66 H02E 119.5 . . ?
C66 C67 H02G 119.8 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H02G 119.8 . . ?
C67 C68 H02D 120.4 . . ?
C69 C68 C67 119.1(3) . . ?
C69 C68 H02D 120.4 . . ?
C68 C69 H02I 119.5 . . ?
C68 C69 C70 120.9(3) . . ?
C70 C69 H02I 119.5 . . ?
C65 C70 C69 120.4(3) . . ?
C65 C70 H02H 119.8 . . ?
C69 C70 H02H 119.8 . . ?
C72 C71 H8A 117.6 . . ?
C76 C71 H8A 117.6 . . ?
C76 C71 C72 124.8(15) . . ?
C71 C72 H9A 121.7 . . ?
C73 C72 C71 116.7(16) . . ?
C73 C72 H9A 121.7 . . ?
C72 C73 H1A 116.4 . . ?
C72 C73 C74 127.1(17) . . ?
C74 C73 H1A 116.4 . . ?
C73 C74 H11A 123.9 . . ?
C75 C74 C73 112.2(15) . . ?
C75 C74 H11A 123.9 . . ?
C74 C75 H4A 118.5 . . ?
C74 C75 C76 123.0(15) . . ?
C76 C75 H4A 118.5 . . ?
C71 C76 C75 115.9(15) . . ?
C71 C76 H10A 122.0 . . ?
C75 C76 H10A 122.0 . . ?
C78 C77 H10 120.0 . . ?
C78 C77 C82 120.0(4) . . ?
C82 C77 H10 120.0 . . ?
C77 C78 H8 120.3 . . ?
C77 C78 C79 119.4(4) . . ?
C79 C78 H8 120.3 . . ?
C78 C79 H9 119.3 . . ?
C78 C79 C80 121.5(4) . . ?
C80 C79 H9 119.3 . . ?
C79 C80 H1 121.4 . . ?
C81 C80 C79 117.2(5) . . ?
C81 C80 H1 121.4 . . ?
C80 C81 H11 119.4 . . ?
C80 C81 C82 121.2(5) . . ?
C82 C81 H11 119.4 . . ?
C77 C82 H4 119.7 . . ?
C81 C82 C77 120.6(5) . . ?
C81 C82 H4 119.7 . . ?

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 136.89(16) . . . . ?
C1 C2 C3 C21 -100.26(17) . . . . ?
C1 C2 C11 C10 177.27(15) . . . . ?
C1 C2 C11 C12 -2.7(2) . . . . ?
C2 C1 C14 C13 0.3(3) . . . . ?
C2 C3 C4 C5 -136.92(16) . . . . ?
C2 C3 C4 C9 44.83(19) . . . . ?
C2 C3 C21 C20 -119.89(14) . . . . ?
C2 C3 C21 C22 0.28(18) . . . . ?
C2 C11 C12 C13 1.7(3) . . . . ?
C3 C2 C11 C10 -2.6(2) . . . . ?
C3 C2 C11 C12 177.40(15) . . . . ?
C3 C4 C5 C6 -179.79(16) . . . . ?
C3 C4 C5 C17 -0.6(3) . . . . ?
C3 C4 C9 C8 179.14(16) . . . . ?
C3 C4 C9 C10 -0.2(2) . . . . ?
C3 C21 C22 C23 103.75(18) . . . . ?
C3 C21 C22 C27 -77.10(18) . . . . ?
C4 C3 C21 C20 0.75(18) . . . . ?
C4 C3 C21 C22 120.93(14) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C4 C9 C10 C11 -45.8(2) . . . . ?
C4 C9 C10 C28 77.79(18) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
C5 C4 C9 C10 -178.52(15) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C7 C8 C9 C10 179.76(18) . . . . ?
C8 C9 C10 C11 134.83(17) . . . . ?
C8 C9 C10 C28 -101.55(19) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
C9 C4 C5 C17 177.66(16) . . . . ?
C9 C10 C11 C2 47.37(19) . . . . ?
C9 C10 C11 C12 -132.63(16) . . . . ?
C9 C10 C28 C27 -120.63(15) . . . . ?
C9 C10 C28 C29 1.08(18) . . . . ?
C10 C11 C12 C13 -178.28(16) . . . . ?
C10 C28 C29 C20 -79.17(18) . . . . ?
C10 C28 C29 C30 100.54(19) . . . . ?
C11 C2 C3 C4 -43.24(19) . . . . ?
C11 C2 C3 C21 79.61(17) . . . . ?
C11 C10 C28 C27 0.22(18) . . . . ?
C11 C10 C28 C29 121.93(15) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C1 -1.4(3) . . . . ?
C14 C1 C2 C3 -178.44(15) . . . . ?
C14 C1 C2 C11 1.7(2) . . . . ?
C15 C1 C2 C3 1.9(2) . . . . ?
C15 C1 C2 C11 -177.96(15) . . . . ?
C15 C1 C14 C13 180.00(17) . . . . ?
C17 C5 C6 C7 -178.19(18) . . . . ?
C19 C20 C21 C3 -102.56(18) . . . . ?
C19 C20 C21 C22 134.40(16) . . . . ?
C19 C20 C29 C28 -179.75(15) . . . . ?
C19 C20 C29 C30 0.5(3) . . . . ?
C20 C19 C32 C31 0.5(3) . . . . ?
C20 C21 C22 C23 -133.29(16) . . . . ?
C20 C21 C22 C27 45.87(19) . . . . ?
C20 C29 C30 C31 0.0(3) . . . . ?
C21 C3 C4 C5 99.76(18) . . . . ?
C21 C3 C4 C9 -78.49(18) . . . . ?
C21 C20 C29 C28 0.3(2) . . . . ?
C21 C20 C29 C30 -179.44(16) . . . . ?
C21 C22 C23 C24 178.59(16) . . . . ?
C21 C22 C23 C35 -1.0(3) . . . . ?
C21 C22 C27 C26 -178.60(16) . . . . ?
C21 C22 C27 C28 -0.8(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C27 C28 C10 78.57(18) . . . . ?
C22 C27 C28 C29 -45.1(2) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C23 C22 C27 C28 178.39(15) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C25 C26 C27 C28 -178.22(17) . . . . ?
C26 C27 C28 C10 -103.67(19) . . . . ?
C26 C27 C28 C29 132.61(17) . . . . ?
C27 C22 C23 C24 -0.5(2) . . . . ?
C27 C22 C23 C35 179.87(16) . . . . ?
C27 C28 C29 C20 45.3(2) . . . . ?
C27 C28 C29 C30 -135.00(17) . . . . ?
C28 C10 C11 C2 -75.91(18) . . . . ?
C28 C10 C11 C12 104.10(18) . . . . ?
C28 C29 C30 C31 -179.70(17) . . . . ?
C29 C20 C21 C3 77.40(18) . . . . ?
C29 C20 C21 C22 -45.63(19) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C19 0.0(3) . . . . ?
C32 C19 C20 C21 179.17(16) . . . . ?
C32 C19 C20 C29 -0.8(3) . . . . ?
C33 C19 C20 C21 -3.7(3) . . . . ?
C33 C19 C20 C29 176.31(16) . . . . ?
C33 C19 C32 C31 -176.58(18) . . . . ?
C35 C23 C24 C25 -179.94(17) . . . . ?
P1 C41 C42 C43 180.00(19) . . . . ?
P1 C41 C46 C45 179.96(18) . . . . ?
P1 C47 C48 C49 175.04(15) . . . . ?
P1 C47 C52 C51 -174.02(18) . . . . ?
P1 C53 C54 C55 -179.68(17) . . . . ?
P1 C53 C58 C57 179.82(15) . . . . ?
P1 C59 C60 C61 173.76(16) . . . . ?
P1 C59 C64 C63 -172.64(16) . . . . ?
C41 P1 C47 C48 39.12(17) . . . . ?
C41 P1 C47 C52 -145.90(16) . . . . ?
C41 P1 C53 C54 -96.24(17) . . . . ?
C41 P1 C53 C58 83.76(16) . . . . ?
C41 P1 C59 C60 21.46(18) . . . . ?
C41 P1 C59 C64 -164.05(14) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C41 C46 C45 -1.4(3) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C46 C41 C42 C43 1.4(3) . . . . ?
C47 P1 C41 C42 32.34(19) . . . . ?
C47 P1 C41 C46 -149.07(16) . . . . ?
C47 P1 C53 C54 24.06(19) . . . . ?
C47 P1 C53 C58 -155.95(15) . . . . ?
C47 P1 C59 C60 -99.35(17) . . . . ?
C47 P1 C59 C64 75.14(16) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C47 C52 C51 1.0(3) . . . . ?
C48 C49 C50 C51 0.9(3) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C51 C52 C47 -1.1(4) . . . . ?
C52 C47 C48 C49 0.1(3) . . . . ?
C53 P1 C41 C42 152.16(17) . . . . ?
C53 P1 C41 C46 -29.24(19) . . . . ?
C53 P1 C47 C48 -81.80(16) . . . . ?
C53 P1 C47 C52 93.18(17) . . . . ?
C53 P1 C59 C60 142.85(16) . . . . ?
C53 P1 C59 C64 -42.67(17) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C53 C58 C57 -0.2(3) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
C56 C57 C58 C53 -0.1(3) . . . . ?
C58 C53 C54 C55 0.3(3) . . . . ?
C59 P1 C41 C42 -88.05(18) . . . . ?
C59 P1 C41 C46 90.54(18) . . . . ?
C59 P1 C47 C48 160.99(15) . . . . ?
C59 P1 C47 C52 -24.03(19) . . . . ?
C59 P1 C53 C54 141.92(16) . . . . ?
C59 P1 C53 C58 -38.09(17) . . . . ?
C59 C60 C61 C62 -1.4(3) . . . . ?
C60 C59 C64 C63 1.9(3) . . . . ?
C60 C61 C62 C63 2.1(4) . . . . ?
C61 C62 C63 C64 -0.9(4) . . . . ?
C62 C63 C64 C59 -1.1(3) . . . . ?
C64 C59 C60 C61 -0.6(3) . . . . ?
C65 C66 C67 C68 -0.6(6) . . . . ?
C66 C65 C70 C69 -0.7(5) . . . . ?
C66 C67 C68 C69 -0.3(5) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C65 -0.1(6) . . . . ?
C70 C65 C66 C67 1.1(5) . . . . ?
C71 C72 C73 C74 3(2) . . . . ?
C72 C71 C76 C75 -3.4(19) . . . . ?
C72 C73 C74 C75 -4(2) . . . . ?
C73 C74 C75 C76 0.4(17) . . . . ?
C74 C75 C76 C71 2.8(19) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
C77 C78 C79 C80 2.8(5) . . . . ?
C78 C77 C82 C81 0.8(5) . . . . ?
C78 C79 C80 C81 -1.9(6) . . . . ?
C79 C80 C81 C82 0.4(6) . . . . ?
C80 C81 C82 C77 0.1(6) . . . . ?
C82 C77 C78 C79 -2.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 353.3 77.4 '2 benzene'
2 0.500 0.500 0.500 353.3 77.4 '2 benzene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-08-02
_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2337867'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was Louis67

_audit_creation_date             2023-12-09
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C Cl F3 Se'
_chemical_formula_sum            'C Cl F3 Se'
_chemical_formula_weight         183.418
_chemical_oxdiff_formula         'C Cl F3 Se'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.6701(4)
_cell_length_b                   8.6917(3)
_cell_length_c                   9.1211(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.049(4)
_cell_angle_gamma                90
_cell_volume                     889.12(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16018
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      40.6820
_cell_measurement_theta_min      4.0470
_exptl_absorpt_coefficient_mu    8.956
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             673.490
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 10 -8 0.2967
-4 -10 8 0.2967
2 8 9 0.1543
-1 -7 -10 0.1773
-16 3 3 0.1229
16 -2 -3 0.1690
-13 -2 -4 0.1181
13 3 4 0.1726
3 -8 -10 0.1541
-8 9 8 0.1088

_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
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
3.6569 9.6253 -7.9333 -0.0086 0.0120 0.9999
-3.6569 -9.6253 7.9333 0.0086 -0.0120 -0.9999
1.8023 7.5582 9.2402 -0.4774 0.8776 0.0440
-1.4059 -6.5164 -10.1062 0.4767 -0.8767 0.0645
-16.0465 2.6663 3.0139 0.8783 0.4777 -0.0223
16.1508 -2.3270 -3.2929 -0.8770 -0.4769 0.0575
-12.8982 -2.4616 -4.4709 0.9724 -0.2326 0.0188
13.2258 3.4419 3.6207 -0.9690 0.2320 0.0849
3.3391 -7.7718 -9.9377 0.1830 -0.9831 -0.0090
-7.5940 8.5150 8.4506 0.1291 0.9850 0.1145

_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9876
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42856
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9876
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         41.08
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  40.00   1.00   25.00    --   37.60-141.00 161.00   26
  2  ω     27.00  52.00   1.00   25.00    --   37.60-129.00 -26.00   25
  3  ω    -94.00 -20.00   1.00   25.00    --  -38.54 129.00  46.00   74
  4  ω   -104.00 -14.00   1.00   25.00    --  -38.54 141.00-141.00   90
  5  ω      4.00  40.00   1.00   25.00    --   37.60  80.00  18.94   36
  6  ω      4.00  42.00   1.00   25.00    --   37.60  80.00 -87.61   38
  7  ω    -44.00 -10.00   1.00   25.00    --  -38.54 -57.00-150.00   34
  8  ω    -63.00 -37.00   1.00   25.00    --  -38.54  38.00-120.00   26
  9  ω    -34.00  34.00   1.00   25.00    --  -38.54  38.00-120.00   68
 10  ω   -111.00 -14.00   1.00   25.00    --  -38.54 -38.00-120.00   97
 11  ω   -111.00 -10.00   1.00   25.00    --  -38.54 -57.00   0.00  101
 12  ω   -111.00 -15.00   1.00   25.00    --  -38.54 -57.00 150.00   96
 13  ω   -111.00 -11.00   1.00   25.00    --  -38.54 -57.00  90.00  100
 14  ω   -125.00 -39.00   1.00   25.00    --  -38.54-178.00  60.00   86
 15  ω    -67.00  34.00   1.00   25.00    --  -38.54  57.00  30.00  101
 16  ω    -59.00 -34.00   1.00   25.00    --  -38.54  38.00 -60.00   25
 17  ω     11.00  36.00   1.00   25.00    --  -38.54  38.00 -60.00   25
 18  ω   -110.00 -74.00   1.00   25.00    --  -38.54 -57.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0622304000
_diffrn_orient_matrix_UB_12      -0.0058709000
_diffrn_orient_matrix_UB_13      -0.0347293000
_diffrn_orient_matrix_UB_21      -0.0108920000
_diffrn_orient_matrix_UB_22      0.0510167000
_diffrn_orient_matrix_UB_23      0.0553667000
_diffrn_orient_matrix_UB_31      0.0029717000
_diffrn_orient_matrix_UB_32      0.0634357000
_diffrn_orient_matrix_UB_33      -0.0477023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4838
_reflns_number_total             5811
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac6-012 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.7194
_refine_diff_density_min         -1.3787
_refine_diff_density_rms         0.1842
_refine_ls_d_res_high            0.5408
_refine_ls_d_res_low             6.1719
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0553
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.0553
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          
;
in-situ grown crystal. A seed was 
manually generated at 173.5 K, afterwards
 the capillary was cooled with 1 K/h to 170 K
 and with 20 K/h to 100 K.
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-12-08_10-59-11
;
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-12-08_10-59-11
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se1 Se 0.857551(14) 0.51919(2) 0.76573(2) 0.02230(5) Uani 1.000000 .
Cl1 Cl 0.95439(4) 0.32461(6) 0.88885(6) 0.02921(9) Uani 1.000000 .
F1 F 0.74603(14) 0.28797(18) 0.57116(19) 0.0404(3) Uani 1.000000 .
F2 F 0.66799(12) 0.3260(2) 0.75347(17) 0.0389(3) Uani 1.000000 .
F3 F 0.63949(11) 0.49074(16) 0.57047(16) 0.0335(3) Uani 1.000000 .
C1 C 0.71850(15) 0.3954(2) 0.6589(2) 0.0237(3) Uani 1.000000 .
Se2 Se 0.749039(16) 0.86323(2) 0.63255(2) 0.02379(5) Uani 1.000000 .
Cl2 Cl 0.85171(4) 0.93145(6) 0.85715(6) 0.02920(9) Uani 1.000000 .
F4 F 0.56548(13) 0.99121(16) 0.72826(18) 0.0357(3) Uani 1.000000 .
F5 F 0.51430(11) 0.81111(19) 0.56031(15) 0.0361(3) Uani 1.000000 .
F6 F 0.59863(11) 0.75511(16) 0.79569(15) 0.0307(2) Uani 1.000000 .
C2 C 0.59636(15) 0.8558(2) 0.6845(2) 0.0236(3) Uani 1.000000 .


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 Cl1 2.1673(5) . ?
Se1 C1 1.9661(17) . ?
F1 C1 1.326(2) . ?
F2 C1 1.318(2) . ?
F3 C1 1.333(2) . ?
Se2 Cl2 2.1510(5) . ?
Se2 C2 1.9673(17) . ?
F4 C2 1.324(2) . ?
F5 C2 1.323(2) . ?
F6 C2 1.334(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Cl1 94.05(6) . . ?
F1 C1 Se1 112.34(12) . . ?
F2 C1 Se1 112.54(13) . . ?
F2 C1 F1 107.42(18) . . ?
F3 C1 Se1 107.34(13) . . ?
F3 C1 F1 108.38(16) . . ?
F3 C1 F2 108.71(15) . . ?
C2 Se2 Cl2 94.75(6) . . ?
F4 C2 Se2 112.55(13) . . ?
F5 C2 Se2 107.02(12) . . ?
F5 C2 F4 109.02(16) . . ?
F6 C2 Se2 112.06(12) . . ?
F6 C2 F4 107.68(16) . . ?
F6 C2 F5 108.40(16) . . ?


_olex2_date_sample_data_collection 2023-12-07
_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 40.993
_oxdiff_exptl_absorpt_empirical_full_min 0.506
_oxdiff_exptl_absorpt_spherical_max 0.126
_oxdiff_exptl_absorpt_spherical_min 0.079
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2x1_5C6H6
_database_code_depnum_ccdc_archive 'CCDC 2337866'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

# was louis57

_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C40 H16 F12 Se4, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H25 F12 Se4'
_chemical_formula_weight         1157.563
_chemical_oxdiff_formula         C49H26F12Se4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08110 2.30834 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.3597(3)
_cell_length_b                   13.1741(3)
_cell_length_c                   14.8239(4)
_cell_angle_alpha                84.490(2)
_cell_angle_beta                 88.860(2)
_cell_angle_gamma                79.798(2)
_cell_volume                     2173.28(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45950
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.5080
_cell_measurement_theta_min      2.9810
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (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    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             1126.748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 5 2 0.1312
-3 -5 -2 0.1472
-5 5 -1 0.1199
5 -2 2 0.1425
0 0 -1 0.1262
0 0 1 0.1262
6 -16 -2 0.1591
5 -4 -1 0.1182
-5 -1 5 0.1970

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
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
2.9964 4.9918 1.9784 0.0291 -0.3050 0.0561
-2.9964 -4.9918 -1.9784 -0.0291 0.3050 -0.0561
-5.0007 4.9940 -0.9919 -0.0139 0.0323 0.4583
5.0004 -1.9976 1.9849 0.0006 -0.1473 -0.3378
-0.0027 -0.0018 -0.9985 0.0443 0.0166 0.0078
0.0027 0.0018 0.9985 -0.0443 -0.0166 -0.0078
6.0021 -15.9806 -1.9865 0.0551 0.3424 -0.9524
4.9944 -3.9993 -1.0069 0.1129 -0.0318 -0.3999
-4.9789 -0.9846 5.0100 -0.3420 0.1293 0.1547

_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9547
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            135687
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9547
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.51
_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 0.9980
_diffrn_measured_fraction_theta_max 0.9547
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  13.00   1.00   15.00    --  -17.14 -77.00-120.00   55
  2  ω    -76.00 -30.00   1.00   15.00    --  -17.14 132.00  46.65   46
  3  ω     -8.00  86.00   1.00   15.00    --   17.14  57.00  30.00   94
  4  ω    -54.00  38.00   1.00   15.00    --   17.14 -38.00  90.00   92
  5  ω     -8.00  86.00   1.00   15.00    --   17.14  57.00 150.00   94
  6  ω    -42.00  47.00   1.00   15.00    --   17.14 -77.00   0.00   89
  7  ω     -4.00  88.00   1.00   15.00    --   17.14  38.00 -90.00   92
  8  ω    -51.00  42.00   1.00   15.00    --   17.14 -57.00-120.00   93
  9  ω    -42.00  47.00   1.00   15.00    --   17.14 -77.00-180.00   89
 10  ω      2.00  69.00   1.00   15.00    --   17.14-121.00 -48.70   67
 11  ω    -90.00 -42.00   1.00   15.00    --  -17.14 153.00 -94.77   48
 12  ω    -42.00  13.00   1.00   15.00    --  -17.14 -77.00 120.00   55
 13  ω    -76.00 -30.00   1.00   15.00    --  -17.14 132.00 150.30   46
 14  ω    -72.00 -28.00   1.00   15.00    --  -17.14 126.00 -34.02   44
 15  ω     11.00  77.00   1.00   15.00    --   17.14-135.00 119.93   66
 16  ω      9.00  76.00   1.00   15.00    --   17.14-132.00  24.56   67
 17  ω      2.00  69.00   1.00   15.00    --   17.14-121.00-150.48   67
 18  ω     39.00 101.00   1.00   15.00    --   17.14 178.00-150.00   62
 19  ω    -47.00  21.00   1.00   15.00    --  -17.14  77.00-150.00   68
 20  ω    -47.00  21.00   1.00   15.00    --  -17.14  77.00  30.00   68
 21  ω    -47.00  21.00   1.00   15.00    --  -17.14  77.00 -60.00   68
 22  ω    -15.00  56.00   1.00   15.00    --   17.14 -99.00   0.00   71
 23  ω    -68.00  -1.00   1.00   15.00    --   17.14   0.00-150.00   67
 24  ω    -68.00 103.00   1.00   15.00    --   17.14   0.00-180.00  171
 25  ω      2.00  69.00   1.00   15.00    --   17.14-121.00  78.56   67
 26  ω     39.00 101.00   1.00   15.00    --   17.14 178.00 -60.00   62
;
_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      0.0218946000
_diffrn_orient_matrix_UB_12      0.0103025000
_diffrn_orient_matrix_UB_13      -0.0444703000
_diffrn_orient_matrix_UB_21      -0.0360652000
_diffrn_orient_matrix_UB_22      -0.0329200000
_diffrn_orient_matrix_UB_23      -0.0165050000
_diffrn_orient_matrix_UB_31      -0.0473814000
_diffrn_orient_matrix_UB_32      0.0427726000
_diffrn_orient_matrix_UB_33      -0.0077963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12914
_reflns_number_total             15436
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.6599
_refine_diff_density_min         -0.8738
_refine_diff_density_rms         0.0995
_refine_ls_d_res_high            0.6553
_refine_ls_d_res_low             8.1292
_refine_ls_goodness_of_fit_ref   1.0712
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     726
_refine_ls_number_reflns         15436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.0712
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+1.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          
;
Disorder of two SeCF3 groups in ratio 62:38.
Hydrogen atoms were refined isotropically.
Refinement using NoSpherA2, an implementation of 
NOn-SPHERical Atom-form-factors in Olex2. Please cite: 
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021 
NoSpherA2 implementation of HAR makes use of tailor-made 
aspherical atomic form factors calculated on-the-fly 
from a Hirshfeld-partitioned electron density (ED) - not from 
spherical-atom form factors. The ED is calculated from a 
gaussian basis set single determinant SCF wavefunction - either 
Hartree-Fock or DFT using selected funtionals - for a fragment 
of the crystal. This fragment can be embedded in an electrostatic 
crystal field by employing cluster charges or modelled 
using implicit solvation models, depending on the software used. 
The following options were used: SOFTWARE: ORCA 5.0 PARTITIONING: NoSpherA2 
INT ACCURACY: Normal METHOD: PBE BASIS SET: def2-TZVP CHARGE: 0 
MULTIPLICITY: 1 DATE: 2022-09-20 11:48
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C39B) = Uanis(C39A)
2. Others
 Sof(Se1B)=Sof(Se4B)=Sof(F1B)=Sof(F3B)=Sof(C39B)=1-FVAR(1)
 Sof(Se1A)=Sof(Se4A)=Sof(F1A)=Sof(F3A)=Sof(C39A)=FVAR(1)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_disorder_group
Se1A Se 0.2737(2) 0.06997(15) 0.16579(14) 0.0294(2) Uani 0.615(7) . 1
Se1B Se 0.2561(3) 0.0519(3) 0.1686(2) 0.0265(3) Uani 0.385(7) . 2
Se2 Se 0.419504(13) 0.344338(12) 0.142807(9) 0.02440(3) Uani 1.000000 . .
Se3 Se -0.064850(14) 0.150334(12) 0.219466(10) 0.02806(4) Uani 1.000000 . .
Se4A Se 0.13876(11) 0.52348(14) 0.17923(5) 0.02963(19) Uani 0.615(7) . 1
Se4B Se 0.1048(5) 0.5542(3) 0.18755(15) 0.0468(7) Uani 0.385(7) . 2
F1A F 0.3639(5) -0.1368(5) 0.1572(5) 0.0501(11) Uani 0.615(7) . 1
F1B F 0.4034(10) -0.1342(8) 0.1696(8) 0.069(3) Uani 0.385(7) . 2
F2 F 0.38745(9) -0.03997(9) 0.03864(6) 0.0401(2) Uani 1.000000 . .
F3A F 0.4996(7) -0.0436(4) 0.1535(5) 0.0428(11) Uani 0.615(7) . 1
F3B F 0.4974(11) -0.0101(9) 0.1445(9) 0.070(3) Uani 0.385(7) . 2
F4 F 0.59418(11) 0.16960(8) 0.16988(8) 0.0510(3) Uani 1.000000 . .
F5 F 0.59330(12) 0.24978(11) 0.03807(7) 0.0615(4) Uani 1.000000 . .
F6 F 0.66506(10) 0.30776(10) 0.14999(10) 0.0555(3) Uani 1.000000 . .
F7 F -0.04571(11) 0.28765(9) 0.07674(6) 0.0439(3) Uani 1.000000 . .
F8 F 0.09239(10) 0.28398(9) 0.17502(9) 0.0469(3) Uani 1.000000 . .
F9 F -0.08352(11) 0.36346(7) 0.19783(7) 0.0434(3) Uani 1.000000 . .
F10 F 0.33768(10) 0.60497(9) 0.19813(8) 0.0468(3) Uani 1.000000 . .
F11 F 0.23040(13) 0.67326(10) 0.08306(7) 0.0562(3) Uani 1.000000 . .
F12 F 0.18720(13) 0.71936(8) 0.21513(9) 0.0573(3) Uani 1.000000 . .
C1 C 0.32714(10) 0.02362(9) 0.46451(8) 0.0144(2) Uani 1.000000 . .
C2 C 0.32396(10) 0.11148(9) 0.51134(8) 0.0126(2) Uani 1.000000 . .
C3 C 0.30320(10) 0.22056(9) 0.46534(8) 0.0126(2) Uani 1.000000 . .
C4 C 0.39804(10) 0.27450(9) 0.49916(8) 0.0130(2) Uani 1.000000 . .
C5 C 0.46589(10) 0.33221(9) 0.44158(8) 0.0151(2) Uani 1.000000 . .
C6 C 0.55467(11) 0.37790(10) 0.47818(9) 0.0196(2) Uani 1.000000 . .
C7 C 0.57558(12) 0.36531(11) 0.57069(10) 0.0217(3) Uani 1.000000 . .
C8 C 0.50815(11) 0.30776(10) 0.62809(9) 0.0186(2) Uani 1.000000 . .
C9 C 0.41944(10) 0.26284(9) 0.59256(8) 0.0141(2) Uani 1.000000 . .
C10 C 0.34440(11) 0.19797(9) 0.65070(8) 0.0144(2) Uani 1.000000 . .
C11 C 0.34233(10) 0.10027(9) 0.60493(8) 0.0136(2) Uani 1.000000 . .
C12 C 0.36119(11) 0.00235(10) 0.65174(9) 0.0174(2) Uani 1.000000 . .
C13 C 0.36271(12) -0.08544(10) 0.60558(9) 0.0193(2) Uani 1.000000 . .
C14 C 0.34686(11) -0.07535(9) 0.51255(9) 0.0179(2) Uani 1.000000 . .
C15 C 0.31087(11) 0.03349(9) 0.36856(9) 0.0167(2) Uani 1.000000 . .
C16 C 0.29875(12) 0.04152(10) 0.28722(9) 0.0215(2) Uani 1.000000 . .
C17 C 0.39200(14) -0.04354(13) 0.12833(10) 0.0300(3) Uani 1.000000 . .
C18 C 0.44876(11) 0.34158(10) 0.34572(9) 0.0174(2) Uani 1.000000 . .
C19 C 0.43697(12) 0.34385(10) 0.26462(9) 0.0208(2) Uani 1.000000 . .
C20 C 0.57849(14) 0.26192(12) 0.12498(10) 0.0295(3) Uani 1.000000 . .
C21 C 0.01111(11) 0.16576(9) 0.50936(9) 0.0159(2) Uani 1.000000 . .
C22 C 0.09733(10) 0.21605(9) 0.54294(8) 0.0136(2) Uani 1.000000 . .
C23 C 0.17055(10) 0.28142(9) 0.48347(8) 0.0129(2) Uani 1.000000 . .
C24 C 0.17239(10) 0.37970(9) 0.52821(8) 0.0139(2) Uani 1.000000 . .
C25 C 0.15464(10) 0.47845(9) 0.48102(9) 0.0160(2) Uani 1.000000 . .
C26 C 0.15470(11) 0.56594(10) 0.52813(10) 0.0203(2) Uani 1.000000 . .
C27 C 0.17462(12) 0.55472(10) 0.62056(10) 0.0224(3) Uani 1.000000 . .
C28 C 0.19435(12) 0.45636(10) 0.66769(9) 0.0196(2) Uani 1.000000 . .
C29 C 0.19290(10) 0.36966(9) 0.62171(8) 0.0153(2) Uani 1.000000 . .
C30 C 0.21277(11) 0.26119(9) 0.66863(8) 0.0151(2) Uani 1.000000 . .
C31 C 0.11680(10) 0.20740(9) 0.63638(8) 0.0151(2) Uani 1.000000 . .
C32 C 0.04988(12) 0.15162(10) 0.69545(9) 0.0201(2) Uani 1.000000 . .
C33 C -0.03708(12) 0.10314(10) 0.66190(10) 0.0223(3) Uani 1.000000 . .
C34 C -0.05606(11) 0.10923(10) 0.56940(10) 0.0207(2) Uani 1.000000 . .
C35 C -0.01022(11) 0.16929(9) 0.41450(9) 0.0183(2) Uani 1.000000 . .
C36 C -0.03113(12) 0.16990(10) 0.33486(10) 0.0219(3) Uani 1.000000 . .
C37 C -0.02261(15) 0.28005(12) 0.16518(10) 0.0294(3) Uani 1.000000 . .
C38 C 0.14112(11) 0.49283(10) 0.38506(9) 0.0190(2) Uani 1.000000 . .
C39A C 0.1417(8) 0.5046(7) 0.2999(6) 0.0191(9) Uani 0.615(7) . 1
C39B C 0.1238(13) 0.5203(12) 0.3107(11) 0.0191(9) Uani 0.385(7) . 2
C40 C 0.22731(15) 0.63983(12) 0.17024(11) 0.0298(3) Uani 1.000000 . .
C41 C 0.36582(17) 0.42605(15) -0.09950(12) 0.0384(4) Uani 1.000000 . .
C42 C 0.25491(17) 0.46623(14) -0.06488(12) 0.0382(4) Uani 1.000000 . .
C43 C 0.17450(16) 0.40130(15) -0.03917(12) 0.0378(4) Uani 1.000000 . .
C44 C 0.20525(16) 0.29568(15) -0.04722(12) 0.0375(4) Uani 1.000000 . .
C45 C 0.31587(17) 0.25601(14) -0.08142(12) 0.0361(4) Uani 1.000000 . .
C46 C 0.39593(16) 0.32111(15) -0.10788(12) 0.0372(4) Uani 1.000000 . .
C47 C 0.00841(16) -0.09589(12) 0.04925(11) 0.0312(3) Uani 1.000000 . .
C48 C 0.10688(15) -0.07062(13) 0.00135(11) 0.0305(3) Uani 1.000000 . .
C49 C 0.09820(16) 0.02573(13) -0.04793(11) 0.0322(3) Uani 1.000000 . .
H3 H 0.3126(14) 0.2192(12) 0.3951(11) 0.022(4) Uiso 1.000000 . .
H6 H 0.6056(17) 0.4224(15) 0.4334(13) 0.041(5) Uiso 1.000000 . .
H7 H 0.6403(18) 0.4005(15) 0.5994(13) 0.045(5) Uiso 1.000000 . .
H8 H 0.5223(15) 0.2999(14) 0.7000(12) 0.032(4) Uiso 1.000000 . .
H10 H 0.3865(14) 0.1763(13) 0.7168(11) 0.026(4) Uiso 1.000000 . .
H12 H 0.3796(16) -0.0068(14) 0.7219(13) 0.038(5) Uiso 1.000000 . .
H13 H 0.3761(16) -0.1603(14) 0.6419(12) 0.036(5) Uiso 1.000000 . .
H14 H 0.3472(16) -0.1407(14) 0.4762(12) 0.033(4) Uiso 1.000000 . .
H23 H 0.1270(14) 0.3015(12) 0.4189(11) 0.024(4) Uiso 1.000000 . .
H26 H 0.1376(17) 0.6415(14) 0.4913(12) 0.037(5) Uiso 1.000000 . .
H27 H 0.1767(17) 0.6211(15) 0.6541(13) 0.039(5) Uiso 1.000000 . .
H28 H 0.2104(16) 0.4484(14) 0.7395(13) 0.037(5) Uiso 1.000000 . .
H30 H 0.2072(14) 0.2656(12) 0.7420(11) 0.022(4) Uiso 1.000000 . .
H32 H 0.0628(16) 0.1459(14) 0.7674(12) 0.033(4) Uiso 1.000000 . .
H33 H -0.0886(16) 0.0618(14) 0.7066(12) 0.037(5) Uiso 1.000000 . .
H34 H -0.1206(17) 0.0728(15) 0.5420(13) 0.041(5) Uiso 1.000000 . .
H41 H 0.4251(19) 0.4782(16) -0.1207(14) 0.049(6) Uiso 1.000000 . .
H42 H 0.232(2) 0.547(2) -0.0580(17) 0.069(7) Uiso 1.000000 . .
H43 H 0.091(2) 0.4258(17) -0.0126(15) 0.058(6) Uiso 1.000000 . .
H44 H 0.142(2) 0.2474(18) -0.0285(15) 0.059(6) Uiso 1.000000 . .
H45 H 0.3383(19) 0.1759(17) -0.0850(14) 0.051(6) Uiso 1.000000 . .
H46 H 0.4824(19) 0.2921(16) -0.1355(14) 0.049(6) Uiso 1.000000 . .
H47 H 0.0173(19) -0.1715(16) 0.0887(14) 0.049(6) Uiso 1.000000 . .
H48 H 0.1903(19) -0.1243(16) -0.0001(14) 0.050(6) Uiso 1.000000 . .
H49 H 0.1756(18) 0.0458(16) -0.0847(14) 0.047(5) Uiso 1.000000 . .


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
Se1A C16 1.821(2) . ?
Se1A C17 1.941(2) . ?
Se1B C16 1.819(3) . ?
Se1B C17 1.935(4) . ?
Se2 C19 1.8198(13) . ?
Se2 C20 1.9627(15) . ?
Se3 C36 1.8124(14) . ?
Se3 C37 1.9516(17) . ?
Se4A C39A 1.782(9) . ?
Se4A C40 1.9699(19) . ?
Se4B C39B 1.844(17) . ?
Se4B C40 1.940(2) . ?
F1A C17 1.352(6) . ?
F1B C17 1.275(11) . ?
F2 C17 1.3275(17) . ?
F3A C17 1.285(8) . ?
F3B C17 1.380(13) . ?
F4 C20 1.3140(18) . ?
F5 C20 1.3172(18) . ?
F6 C20 1.318(2) . ?
F7 C37 1.3330(18) . ?
F8 C37 1.328(2) . ?
F9 C37 1.3191(17) . ?
F10 C40 1.317(2) . ?
F11 C40 1.3265(18) . ?
F12 C40 1.3043(19) . ?
C1 C2 1.4006(16) . ?
C1 C14 1.4078(17) . ?
C1 C15 1.4285(17) . ?
C2 C3 1.5112(16) . ?
C2 C11 1.3969(16) . ?
C3 C4 1.5093(16) . ?
C3 C23 1.6072(16) . ?
C3 H3 1.046(15) . ?
C4 C5 1.3991(16) . ?
C4 C9 1.3995(16) . ?
C5 C6 1.4048(17) . ?
C5 C18 1.4288(17) . ?
C6 C7 1.3856(19) . ?
C6 H6 1.071(19) . ?
C7 C8 1.3933(19) . ?
C7 H7 1.05(2) . ?
C8 C9 1.3912(17) . ?
C8 H8 1.073(18) . ?
C9 C10 1.5123(17) . ?
C10 C11 1.5155(16) . ?
C10 C30 1.6080(17) . ?
C10 H10 1.089(16) . ?
C11 C12 1.3884(16) . ?
C12 C13 1.3966(18) . ?
C12 H12 1.057(18) . ?
C13 C14 1.3850(18) . ?
C13 H13 1.065(18) . ?
C14 H14 1.058(18) . ?
C15 C16 1.2088(18) . ?
C18 C19 1.2092(18) . ?
C21 C22 1.3995(16) . ?
C21 C34 1.4057(18) . ?
C21 C35 1.4266(18) . ?
C22 C23 1.5130(16) . ?
C22 C31 1.3978(17) . ?
C23 C24 1.5139(16) . ?
C23 H23 1.074(16) . ?
C24 C25 1.4001(16) . ?
C24 C29 1.3999(17) . ?
C25 C26 1.4039(18) . ?
C25 C38 1.4246(18) . ?
C26 C27 1.383(2) . ?
C26 H26 1.076(19) . ?
C27 C28 1.3953(19) . ?
C27 H27 1.051(19) . ?
C28 C29 1.3880(17) . ?
C28 H28 1.076(19) . ?
C29 C30 1.5092(17) . ?
C30 C31 1.5096(17) . ?
C30 H30 1.095(16) . ?
C31 C32 1.3901(17) . ?
C32 C33 1.3911(19) . ?
C32 H32 1.073(18) . ?
C33 C34 1.385(2) . ?
C33 H33 1.051(18) . ?
C34 H34 1.052(19) . ?
C35 C36 1.2079(19) . ?
C38 C39A 1.257(9) . ?
C38 C39B 1.137(17) . ?
C41 C42 1.386(3) . ?
C41 C46 1.381(3) . ?
C41 H41 1.07(2) . ?
C42 C43 1.382(3) . ?
C42 H42 1.07(3) . ?
C43 C44 1.389(3) . ?
C43 H43 1.03(2) . ?
C44 C45 1.379(2) . ?
C44 H44 1.06(2) . ?
C45 C46 1.384(3) . ?
C45 H45 1.05(2) . ?
C46 H46 1.08(2) . ?
C47 C48 1.386(2) . ?
C47 C49 1.386(2) 2 ?
C47 H47 1.10(2) . ?
C48 C49 1.391(2) . ?
C48 H48 1.08(2) . ?
C49 H49 1.08(2) . ?

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
C17 Se1A C16 96.75(11) . . ?
C17 Se1B C16 97.03(15) . . ?
C20 Se2 C19 94.44(6) . . ?
C37 Se3 C36 95.57(6) . . ?
C40 Se4A C39A 95.2(3) . . ?
C40 Se4B C39B 97.7(6) . . ?
C14 C1 C2 119.60(11) . . ?
C15 C1 C2 120.65(11) . . ?
C15 C1 C14 119.75(11) . . ?
C3 C2 C1 123.17(10) . . ?
C11 C2 C1 119.88(11) . . ?
C11 C2 C3 116.95(10) . . ?
C4 C3 C2 107.22(9) . . ?
C23 C3 C2 112.03(9) . . ?
C23 C3 C4 111.98(9) . . ?
H3 C3 C2 110.3(8) . . ?
H3 C3 C4 108.6(8) . . ?
H3 C3 C23 106.8(8) . . ?
C5 C4 C3 123.08(10) . . ?
C9 C4 C3 117.25(10) . . ?
C9 C4 C5 119.65(11) . . ?
C6 C5 C4 119.62(11) . . ?
C18 C5 C4 120.52(11) . . ?
C18 C5 C6 119.81(11) . . ?
C7 C6 C5 120.23(12) . . ?
H6 C6 C5 118.9(10) . . ?
H6 C6 C7 120.8(10) . . ?
C8 C7 C6 120.20(12) . . ?
H7 C7 C6 121.2(11) . . ?
H7 C7 C8 118.5(11) . . ?
C9 C8 C7 119.99(12) . . ?
H8 C8 C7 120.3(9) . . ?
H8 C8 C9 119.7(9) . . ?
C8 C9 C4 120.31(11) . . ?
C10 C9 C4 116.91(10) . . ?
C10 C9 C8 122.76(11) . . ?
C11 C10 C9 107.61(9) . . ?
C30 C10 C9 111.96(9) . . ?
C30 C10 C11 112.87(10) . . ?
H10 C10 C9 109.1(9) . . ?
H10 C10 C11 108.6(9) . . ?
H10 C10 C30 106.7(9) . . ?
C10 C11 C2 117.22(10) . . ?
C12 C11 C2 120.07(11) . . ?
C12 C11 C10 122.68(11) . . ?
C13 C12 C11 120.29(12) . . ?
H12 C12 C11 120.3(10) . . ?
H12 C12 C13 119.3(10) . . ?
C14 C13 C12 120.11(11) . . ?
H13 C13 C12 120.0(10) . . ?
H13 C13 C14 119.9(10) . . ?
C13 C14 C1 120.03(11) . . ?
H14 C14 C1 118.5(10) . . ?
H14 C14 C13 121.5(10) . . ?
C16 C15 C1 179.13(13) . . ?
Se1B C16 Se1A 10.60(9) . . ?
C15 C16 Se1A 173.15(13) . . ?
C15 C16 Se1B 170.98(16) . . ?
Se1B C17 Se1A 9.95(9) . . ?
F1A C17 Se1A 112.0(3) . . ?
F1A C17 Se1B 102.6(3) . . ?
F1B C17 Se1A 121.5(6) . . ?
F1B C17 Se1B 113.8(6) . . ?
F1B C17 F1A 21.5(5) . . ?
F2 C17 Se1A 107.55(12) . . ?
F2 C17 Se1B 108.08(14) . . ?
F2 C17 F1A 104.0(3) . . ?
F2 C17 F1B 114.9(5) . . ?
F3A C17 Se1A 115.0(3) . . ?
F3A C17 Se1B 122.7(3) . . ?
F3A C17 F1A 107.8(4) . . ?
F3A C17 F1B 86.4(5) . . ?
F3A C17 F2 109.9(4) . . ?
F3B C17 Se1A 101.6(5) . . ?
F3B C17 Se1B 110.7(5) . . ?
F3B C17 F1A 126.5(5) . . ?
F3B C17 F1B 104.9(6) . . ?
F3B C17 F2 103.9(5) . . ?
F3B C17 F3A 18.8(6) . . ?
C19 C18 C5 176.42(13) . . ?
C18 C19 Se2 178.81(12) . . ?
F4 C20 Se2 113.48(11) . . ?
F5 C20 Se2 108.63(11) . . ?
F5 C20 F4 108.05(14) . . ?
F6 C20 Se2 112.28(11) . . ?
F6 C20 F4 106.63(14) . . ?
F6 C20 F5 107.54(15) . . ?
C34 C21 C22 120.07(12) . . ?
C35 C21 C22 121.52(11) . . ?
C35 C21 C34 118.41(11) . . ?
C23 C22 C21 123.53(11) . . ?
C31 C22 C21 119.01(11) . . ?
C31 C22 C23 117.45(10) . . ?
C22 C23 C3 112.39(9) . . ?
C24 C23 C3 111.89(9) . . ?
C24 C23 C22 107.74(10) . . ?
H23 C23 C3 107.5(8) . . ?
H23 C23 C22 108.5(9) . . ?
H23 C23 C24 108.8(8) . . ?
C25 C24 C23 123.44(11) . . ?
C29 C24 C23 117.33(10) . . ?
C29 C24 C25 119.23(11) . . ?
C26 C25 C24 119.79(12) . . ?
C38 C25 C24 121.68(11) . . ?
C38 C25 C26 118.47(11) . . ?
C27 C26 C25 120.24(12) . . ?
H26 C26 C25 118.9(10) . . ?
H26 C26 C27 120.9(10) . . ?
C28 C27 C26 120.21(12) . . ?
H27 C27 C26 118.9(10) . . ?
H27 C27 C28 120.8(10) . . ?
C29 C28 C27 119.83(13) . . ?
H28 C28 C27 119.6(10) . . ?
H28 C28 C29 120.5(10) . . ?
C28 C29 C24 120.68(11) . . ?
C30 C29 C24 116.78(10) . . ?
C30 C29 C28 122.54(11) . . ?
C29 C30 C10 112.57(10) . . ?
C31 C30 C10 111.55(9) . . ?
C31 C30 C29 107.43(10) . . ?
H30 C30 C10 105.3(8) . . ?
H30 C30 C29 109.0(8) . . ?
H30 C30 C31 111.1(8) . . ?
C30 C31 C22 116.75(10) . . ?
C32 C31 C22 120.66(12) . . ?
C32 C31 C30 122.60(11) . . ?
C33 C32 C31 120.14(12) . . ?
H32 C32 C31 121.2(10) . . ?
H32 C32 C33 118.7(10) . . ?
C34 C33 C32 120.01(12) . . ?
H33 C33 C32 120.2(10) . . ?
H33 C33 C34 119.8(10) . . ?
C33 C34 C21 120.10(12) . . ?
H34 C34 C21 118.1(10) . . ?
H34 C34 C33 121.8(10) . . ?
C36 C35 C21 177.66(14) . . ?
C35 C36 Se3 171.25(12) . . ?
F7 C37 Se3 107.86(11) . . ?
F8 C37 Se3 112.66(10) . . ?
F8 C37 F7 108.03(13) . . ?
F9 C37 Se3 114.08(11) . . ?
F9 C37 F7 107.35(12) . . ?
F9 C37 F8 106.59(14) . . ?
C39A C38 C25 173.6(4) . . ?
C39B C38 C25 169.1(6) . . ?
C39B C38 C39A 14.0(8) . . ?
C38 C39A Se4A 178.5(5) . . ?
C38 C39B Se4B 174.9(9) . . ?
Se4B C40 Se4A 15.53(14) . . ?
F10 C40 Se4A 108.72(11) . . ?
F10 C40 Se4B 121.09(18) . . ?
F11 C40 Se4A 106.66(12) . . ?
F11 C40 Se4B 108.26(12) . . ?
F11 C40 F10 108.53(14) . . ?
F12 C40 Se4A 118.37(13) . . ?
F12 C40 Se4B 104.0(2) . . ?
F12 C40 F10 106.31(15) . . ?
F12 C40 F11 107.95(13) . . ?
C46 C41 C42 119.88(18) . . ?
H41 C41 C42 118.4(11) . . ?
H41 C41 C46 121.7(11) . . ?
C43 C42 C41 119.97(17) . . ?
H42 C42 C41 119.9(13) . . ?
H42 C42 C43 120.1(13) . . ?
C44 C43 C42 120.04(17) . . ?
H43 C43 C42 124.1(12) . . ?
H43 C43 C44 115.8(12) . . ?
C45 C44 C43 119.79(18) . . ?
H44 C44 C43 118.9(12) . . ?
H44 C44 C45 121.3(12) . . ?
C46 C45 C44 120.17(17) . . ?
H45 C45 C44 118.5(12) . . ?
H45 C45 C46 121.3(12) . . ?
C45 C46 C41 120.15(17) . . ?
H46 C46 C41 118.3(11) . . ?
H46 C46 C45 121.5(11) . . ?
C49 C47 C48 120.25(15) 2 . ?
H47 C47 C48 118.6(11) . . ?
H47 C47 C49 121.1(11) . 2 ?
C49 C48 C47 119.58(16) . . ?
H48 C48 C47 121.9(11) . . ?
H48 C48 C49 118.5(11) . . ?
C48 C49 C47 120.16(16) . 2 ?
H49 C49 C47 120.3(11) . 2 ?
H49 C49 C48 119.5(11) . . ?

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 -131.65(12) . . . . ?
C1 C2 C3 C23 105.11(12) . . . . ?
C1 C2 C11 C10 176.79(11) . . . . ?
C1 C2 C11 C12 -1.36(13) . . . . ?
C1 C14 C13 C12 -1.09(14) . . . . ?
C2 C3 C4 C5 132.42(9) . . . . ?
C2 C3 C4 C9 -45.92(10) . . . . ?
C2 C3 C23 C22 0.47(11) . . . . ?
C2 C3 C23 C24 121.84(10) . . . . ?
C2 C11 C10 C9 -44.32(11) . . . . ?
C2 C11 C10 C30 79.71(11) . . . . ?
C2 C11 C12 C13 0.43(14) . . . . ?
C3 C4 C5 C6 -178.37(11) . . . . ?
C3 C4 C5 C18 -0.83(13) . . . . ?
C3 C4 C9 C8 178.00(10) . . . . ?
C3 C4 C9 C10 -0.55(12) . . . . ?
C3 C23 C22 C21 -100.96(10) . . . . ?
C3 C23 C22 C31 79.95(10) . . . . ?
C3 C23 C24 C25 100.60(10) . . . . ?
C3 C23 C24 C29 -79.49(10) . . . . ?
C4 C5 C6 C7 0.47(14) . . . . ?
C4 C9 C8 C7 0.48(14) . . . . ?
C4 C9 C10 C11 45.76(11) . . . . ?
C4 C9 C10 C30 -78.82(11) . . . . ?
C5 C6 C7 C8 -0.40(15) . . . . ?
C6 C7 C8 C9 -0.08(15) . . . . ?
C7 C8 C9 C10 178.94(11) . . . . ?
C8 C9 C10 C11 -132.75(12) . . . . ?
C8 C9 C10 C30 102.67(12) . . . . ?
C9 C10 C11 C12 133.78(10) . . . . ?
C9 C10 C30 C29 1.40(11) . . . . ?
C9 C10 C30 C31 122.26(10) . . . . ?
C10 C11 C12 C13 -177.62(12) . . . . ?
C10 C30 C29 C24 76.41(11) . . . . ?
C10 C30 C29 C28 -103.67(11) . . . . ?
C10 C30 C31 C22 -76.21(10) . . . . ?
C10 C30 C31 C32 103.83(11) . . . . ?
C11 C12 C13 C14 0.80(15) . . . . ?
C21 C22 C23 C24 135.32(12) . . . . ?
C21 C22 C31 C30 178.65(10) . . . . ?
C21 C22 C31 C32 -1.39(13) . . . . ?
C21 C34 C33 C32 -1.02(15) . . . . ?
C22 C23 C24 C25 -135.38(9) . . . . ?
C22 C23 C24 C29 44.53(11) . . . . ?
C22 C31 C30 C29 47.61(11) . . . . ?
C22 C31 C32 C33 0.37(14) . . . . ?
C23 C24 C25 C26 178.36(11) . . . . ?
C23 C24 C25 C38 -4.23(14) . . . . ?
C23 C24 C29 C28 -179.17(10) . . . . ?
C23 C24 C29 C30 0.75(12) . . . . ?
C24 C25 C26 C27 1.31(14) . . . . ?
C24 C25 C38 C39B 165(4) . . . . ?
C24 C29 C28 C27 0.32(14) . . . . ?
C24 C29 C30 C31 -46.79(11) . . . . ?
C25 C26 C27 C28 -0.24(15) . . . . ?
C26 C27 C28 C29 -0.58(15) . . . . ?
C27 C28 C29 C30 -179.60(11) . . . . ?
C28 C29 C30 C31 133.13(12) . . . . ?
C29 C30 C31 C32 -132.36(10) . . . . ?
C30 C31 C32 C33 -179.67(12) . . . . ?
C31 C32 C33 C34 0.85(15) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C41 C46 C45 C44 0.5(2) . . . . ?
C42 C43 C44 C45 -0.4(2) . . . . ?
C43 C44 C45 C46 -0.2(2) . . . . ?
C47 C48 C49 C47 -0.15(14) . . . 2 ?
C47 C49 C48 C47 -0.15(15) 2 . . . ?


_olex2_date_sample_data_collection 2022-08-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.806
