# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_RAM003_scale
_database_code_depnum_ccdc_archive 'CCDC 1034120'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2018-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT342_RAM003_scale        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02346 Ang.  
RESPONSE: The crystals supplied of this compound were all 
of poor quality, with the data collected on the best of 
the sampled crystals, even though it was known to be
a multiple. As a result, the quality of the final 
model is lower than might be expected. However, the 
identity of the compound was clearly established without 
issue.
;
_vrf_PLAT971_RAM003_scale        
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From W1              4.01 eA-3  
RESPONSE: The crystals supplied of this compound were all 
of poor quality, with the data collected on the best of 
the sampled crystals, even though it was known to be
a multiple. However, no suitable twin law could be 
found by Platon and was therefore modelled as best as 
possible. This affected the residual density present 
around some atoms in the final model.
;
_vrf_PLAT919_RAM003_scale        
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: The crystals supplied of this compound were all 
of poor quality, with the data collected on the best of 
the sampled crystals, even though it was known to be
a multiple. However, no suitable twin law could be 
found by Platon and was therefore modelled as best as 
possible. In light of this, care was taken not to over 
interpret the data and these reflections were not 
omitted as a result.
;
_vrf_PLAT934_RAM003_scale        
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          4 Check 
RESPONSE: The crystals supplied of this compound were all 
of poor quality, with the data collected on the best of 
the sampled crystals, even though it was known to be
a multiple. However, no suitable twin law could be 
found by Platon and was therefore modelled as best as 
possible. In light of this, care was taken not to over 
interpret the data and these reflections were not 
omitted as a result.
;
_vrf_PLAT972_RAM003_scale        
;
PROBLEM: Check Calcd Resid. Dens.  1.40A   From C12            -3.14 eA-3  
RESPONSE: The crystals supplied of this compound were all 
of poor quality, with the data collected on the best of 
the sampled crystals, even though it was known to be
a multiple. However, no suitable twin law could be 
found by Platon and was therefore modelled as best as 
possible. This affected the residual density present 
around some atoms in the final model.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 B N6 O2 Se2 W'
_chemical_formula_sum            'C32 H33 B N6 O2 Se2 W'
_chemical_formula_weight         886.22
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.0753(2)
_cell_length_b                   20.7893(6)
_cell_length_c                   31.3879(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6574.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19552
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.9110
_cell_measurement_theta_min      1.9600
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.2089
_exptl_crystal_size_mid          0.1771
_exptl_crystal_size_min          0.0282
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            92531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   86.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9799   77.0000  120.0000 151

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00  124.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -       19.2924   77.0000 -120.0000 151

#__ type_ start__ end____ width___ exp.time_
  3 omega  -27.00  124.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -       19.2924   77.0000    0.0000 151

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   34.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9799  -99.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega -122.00  -34.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.9799  178.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -27.00  124.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -       19.2924   77.0000  150.0000 151

#__ type_ start__ end____ width___ exp.time_
  7 omega  -78.00   65.00   1.0000   82.5000
omega____ theta____ kappa____ phi______ frames
    -       19.2924  -57.0000  -60.0000 143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0050843000
_diffrn_orient_matrix_UB_12      0.0323678000
_diffrn_orient_matrix_UB_13      -0.0069775000
_diffrn_orient_matrix_UB_21      0.0066986000
_diffrn_orient_matrix_UB_22      0.0107389000
_diffrn_orient_matrix_UB_23      0.0213363000
_diffrn_orient_matrix_UB_31      0.0698878000
_diffrn_orient_matrix_UB_32      0.0013018000
_diffrn_orient_matrix_UB_33      -0.0025652000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5525
_reflns_number_total             6714
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_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         3.787
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.237
_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)+(0.0411P)²+283.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N21, N22, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N11, N12, C11, C12, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 W1, O4, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 W1, O5, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N31, N32, C31, C32, C33, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C22(H22), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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
W1 W 0.46703(5) 0.31435(3) 0.37981(2) 0.02197(18) Uani 1 1 d . U . . .
Se1 Se 0.71253(16) 0.47479(9) 0.32627(6) 0.0361(4) Uani 1 1 d . . . . .
Se2 Se 0.25905(17) 0.48541(9) 0.34761(6) 0.0425(5) Uani 1 1 d . . . . .
O4 O 0.6440(11) 0.2794(6) 0.3006(4) 0.038(3) Uani 1 1 d . U . . .
O5 O 0.7299(11) 0.3151(6) 0.4340(4) 0.039(3) Uani 1 1 d . U . . .
N11 N 0.4339(11) 0.2075(6) 0.3941(4) 0.021(2) Uani 1 1 d . U . . .
N12 N 0.3130(12) 0.1882(6) 0.4096(4) 0.025(2) Uani 1 1 d . U . . .
N21 N 0.3348(11) 0.3283(5) 0.4359(4) 0.0184(19) Uani 1 1 d . U . . .
N22 N 0.2269(12) 0.2909(6) 0.4427(4) 0.024(2) Uani 1 1 d . U . . .
N31 N 0.2758(12) 0.2993(7) 0.3467(4) 0.030(3) Uani 1 1 d . U . . .
N32 N 0.1745(11) 0.2658(6) 0.3663(4) 0.024(2) Uani 1 1 d . U . . .
C1 C 0.5018(14) 0.3975(7) 0.3642(5) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.5333(15) 0.4585(8) 0.3448(5) 0.030(4) Uani 1 1 d . . . . .
C3 C 0.4389(15) 0.5017(8) 0.3357(5) 0.032(4) Uani 1 1 d . . . . .
H3 H 0.4632 0.5414 0.3229 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5777(14) 0.2905(7) 0.3294(5) 0.025(3) Uani 1 1 d . U . . .
C5 C 0.6290(12) 0.3153(7) 0.4127(4) 0.018(2) Uani 1 1 d . U . . .
C11 C 0.5134(15) 0.1565(7) 0.3960(5) 0.027(3) Uani 1 1 d . U . . .
C12 C 0.4440(15) 0.1032(8) 0.4126(5) 0.030(3) Uani 1 1 d . U . . .
H12 H 0.4771 0.0610 0.4172 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3167(15) 0.1258(7) 0.4208(5) 0.028(3) Uani 1 1 d . U . . .
C14 C 0.6529(16) 0.1561(8) 0.3804(6) 0.036(4) Uani 1 1 d . . . . .
H14A H 0.6541 0.1643 0.3497 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.6929 0.1140 0.3862 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.7035 0.1896 0.3951 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.2011(17) 0.0926(8) 0.4402(6) 0.042(4) Uani 1 1 d . . . . .
H15A H 0.1777 0.1138 0.4671 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.2240 0.0476 0.4458 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.1255 0.0945 0.4207 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.3411(14) 0.3706(7) 0.4687(5) 0.023(2) Uani 1 1 d . U . . .
C22 C 0.2358(14) 0.3577(7) 0.4958(5) 0.024(2) Uani 1 1 d . U . . .
H22 H 0.2153 0.3801 0.5213 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1666(14) 0.3065(7) 0.4792(5) 0.024(2) Uani 1 1 d . U . . .
C24 C 0.4440(15) 0.4212(8) 0.4713(6) 0.035(4) Uani 1 1 d . . . . .
H24A H 0.5306 0.4013 0.4767 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.4224 0.4508 0.4946 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.4472 0.4450 0.4444 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.0397(16) 0.2764(9) 0.4943(5) 0.035(4) Uani 1 1 d . . . . .
H25A H -0.0309 0.2849 0.4736 0.053 Uiso 1 1 calc GR . . . .
H25B H 0.0150 0.2948 0.5219 0.053 Uiso 1 1 calc GR . . . .
H25C H 0.0521 0.2299 0.4973 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.2316(13) 0.3184(7) 0.3088(5) 0.023(2) Uani 1 1 d . U . . .
C32 C 0.0987(14) 0.2958(8) 0.3035(5) 0.031(3) Uani 1 1 d . U . . .
H32 H 0.0431 0.3012 0.2793 0.037 Uiso 1 1 calc R . . . .
C33 C 0.0685(14) 0.2644(8) 0.3411(5) 0.029(3) Uani 1 1 d . U . . .
C34 C 0.3126(16) 0.3522(8) 0.2772(5) 0.034(4) Uani 1 1 d . . . . .
H34A H 0.3221 0.3974 0.2856 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.2695 0.3497 0.2493 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.4005 0.3321 0.2757 0.051 Uiso 1 1 calc GR . . . .
C35 C -0.0589(16) 0.2293(11) 0.3522(6) 0.051(5) Uani 1 1 d . U . . .
H35A H -0.0384 0.1847 0.3600 0.076 Uiso 1 1 calc GR . . . .
H35B H -0.1185 0.2297 0.3275 0.076 Uiso 1 1 calc GR . . . .
H35C H -0.1022 0.2508 0.3763 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.1779(18) 0.5525(9) 0.3128(6) 0.040(4) Uani 1 1 d . . . . .
C42 C 0.0603(19) 0.5323(11) 0.2926(6) 0.048(5) Uani 1 1 d . . . . .
H42 H 0.0326 0.4886 0.2938 0.057 Uiso 1 1 calc R . . . .
C43 C -0.014(2) 0.5775(13) 0.2709(7) 0.063(6) Uani 1 1 d . . . . .
H43 H -0.0954 0.5654 0.2582 0.075 Uiso 1 1 calc R . . . .
C44 C 0.030(2) 0.6403(12) 0.2677(6) 0.058(6) Uani 1 1 d . . . . .
H44 H -0.0203 0.6716 0.2527 0.070 Uiso 1 1 calc R . . . .
C45 C 0.149(2) 0.6565(10) 0.2867(7) 0.056(6) Uani 1 1 d . . . . .
H45 H 0.1817 0.6991 0.2836 0.067 Uiso 1 1 calc R . . . .
C46 C 0.222(2) 0.6129(9) 0.3099(6) 0.048(5) Uani 1 1 d . . . . .
H46 H 0.3024 0.6254 0.3235 0.058 Uiso 1 1 calc R . . . .
C51 C 0.8019(15) 0.4607(7) 0.3786(5) 0.030(3) Uani 1 1 d . U . . .
C52 C 0.9212(15) 0.4252(8) 0.3795(6) 0.034(3) Uani 1 1 d . U . . .
H52 H 0.9535 0.4070 0.3537 0.041 Uiso 1 1 calc R . . . .
C53 C 0.9924(16) 0.4163(9) 0.4163(6) 0.037(3) Uani 1 1 d . U . . .
H53 H 1.0746 0.3940 0.4156 0.045 Uiso 1 1 calc R . . . .
C54 C 0.9433(16) 0.4401(8) 0.4549(6) 0.033(3) Uani 1 1 d . U . . .
H54 H 0.9914 0.4342 0.4806 0.040 Uiso 1 1 calc R . . . .
C55 C 0.8214(16) 0.4730(8) 0.4548(6) 0.035(3) Uani 1 1 d . U . . .
H55 H 0.7834 0.4869 0.4809 0.042 Uiso 1 1 calc R . . . .
C56 C 0.7576(15) 0.4851(8) 0.4174(5) 0.030(3) Uani 1 1 d . U . . .
H56 H 0.6800 0.5110 0.4178 0.036 Uiso 1 1 calc R . . . .
B1 B 0.1950(17) 0.2370(9) 0.4107(6) 0.027(4) Uani 1 1 d . . . . .
H1 H 0.1123 0.2142 0.4198 0.033 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
W1 N11 2.291(12) . ?
W1 N21 2.227(12) . ?
W1 N31 2.211(12) . ?
W1 C1 1.832(15) . ?
W1 C4 1.998(15) . ?
W1 C5 1.931(13) . ?
Se1 C2 1.927(16) . ?
Se1 C51 1.896(16) . ?
Se2 C3 1.881(15) . ?
Se2 C41 1.951(17) . ?
O4 C4 1.147(18) . ?
O5 C5 1.217(16) . ?
N11 N12 1.372(16) . ?
N11 C11 1.329(19) . ?
N12 C13 1.344(19) . ?
N12 B1 1.56(2) . ?
N21 N22 1.354(16) . ?
N21 C21 1.354(18) . ?
N22 C23 1.336(19) . ?
N22 B1 1.54(2) . ?
N31 N32 1.380(17) . ?
N31 C31 1.332(19) . ?
N32 C33 1.328(18) . ?
N32 B1 1.53(2) . ?
C1 C2 1.44(2) . ?
C2 C3 1.34(2) . ?
C11 C12 1.41(2) . ?
C11 C14 1.49(2) . ?
C12 C13 1.39(2) . ?
C13 C15 1.48(2) . ?
C21 C22 1.39(2) . ?
C21 C24 1.48(2) . ?
C22 C23 1.37(2) . ?
C23 C25 1.50(2) . ?
C31 C32 1.429(19) . ?
C31 C34 1.46(2) . ?
C32 C33 1.38(2) . ?
C33 C35 1.52(2) . ?
C41 C42 1.41(3) . ?
C41 C46 1.34(3) . ?
C42 C43 1.38(3) . ?
C43 C44 1.38(3) . ?
C44 C45 1.38(3) . ?
C45 C46 1.38(3) . ?
C51 C52 1.41(2) . ?
C51 C56 1.39(2) . ?
C52 C53 1.37(2) . ?
C53 C54 1.40(2) . ?
C54 C55 1.41(2) . ?
C55 C56 1.36(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
N21 W1 N11 83.4(4) . . ?
N31 W1 N11 80.1(5) . . ?
N31 W1 N21 82.5(4) . . ?
C1 W1 N11 174.9(6) . . ?
C1 W1 N21 101.7(6) . . ?
C1 W1 N31 100.0(6) . . ?
C1 W1 C4 85.2(6) . . ?
C1 W1 C5 88.4(6) . . ?
C4 W1 N11 89.7(5) . . ?
C4 W1 N21 172.9(5) . . ?
C4 W1 N31 94.6(5) . . ?
C5 W1 N11 91.6(5) . . ?
C5 W1 N21 94.6(5) . . ?
C5 W1 N31 171.4(5) . . ?
C5 W1 C4 87.4(6) . . ?
C51 Se1 C2 99.0(7) . . ?
C3 Se2 C41 99.4(8) . . ?
N12 N11 W1 118.8(9) . . ?
C11 N11 W1 133.9(10) . . ?
C11 N11 N12 106.6(11) . . ?
N11 N12 B1 119.6(12) . . ?
C13 N12 N11 110.5(12) . . ?
C13 N12 B1 129.9(13) . . ?
N22 N21 W1 122.0(9) . . ?
C21 N21 W1 131.1(9) . . ?
C21 N21 N22 106.9(12) . . ?
N21 N22 B1 119.0(12) . . ?
C23 N22 N21 111.1(12) . . ?
C23 N22 B1 129.9(13) . . ?
N32 N31 W1 120.4(9) . . ?
C31 N31 W1 132.0(10) . . ?
C31 N31 N32 107.5(11) . . ?
N31 N32 B1 120.2(11) . . ?
C33 N32 N31 109.9(12) . . ?
C33 N32 B1 129.9(13) . . ?
C2 C1 W1 170.2(13) . . ?
C1 C2 Se1 119.2(11) . . ?
C3 C2 Se1 119.0(12) . . ?
C3 C2 C1 121.5(14) . . ?
C2 C3 Se2 121.4(12) . . ?
O4 C4 W1 176.9(13) . . ?
O5 C5 W1 178.8(12) . . ?
N11 C11 C12 110.1(13) . . ?
N11 C11 C14 124.0(14) . . ?
C12 C11 C14 125.8(14) . . ?
C13 C12 C11 105.0(14) . . ?
N12 C13 C12 107.7(13) . . ?
N12 C13 C15 122.3(14) . . ?
C12 C13 C15 130.0(15) . . ?
N21 C21 C22 107.7(13) . . ?
N21 C21 C24 122.5(14) . . ?
C22 C21 C24 129.7(14) . . ?
C23 C22 C21 107.8(13) . . ?
N22 C23 C22 106.4(13) . . ?
N22 C23 C25 123.9(13) . . ?
C22 C23 C25 129.4(14) . . ?
N31 C31 C32 108.6(13) . . ?
N31 C31 C34 124.2(13) . . ?
C32 C31 C34 127.0(14) . . ?
C33 C32 C31 105.1(13) . . ?
N32 C33 C32 108.7(13) . . ?
N32 C33 C35 123.6(14) . . ?
C32 C33 C35 127.5(14) . . ?
C42 C41 Se2 113.1(14) . . ?
C46 C41 Se2 124.7(15) . . ?
C46 C41 C42 122.0(18) . . ?
C43 C42 C41 118(2) . . ?
C42 C43 C44 121(2) . . ?
C45 C44 C43 118(2) . . ?
C46 C45 C44 122(2) . . ?
C41 C46 C45 118(2) . . ?
C52 C51 Se1 120.1(13) . . ?
C56 C51 Se1 123.3(12) . . ?
C56 C51 C52 116.6(15) . . ?
C53 C52 C51 122.1(17) . . ?
C52 C53 C54 119.8(16) . . ?
C53 C54 C55 118.6(16) . . ?
C56 C55 C54 120.3(17) . . ?
C55 C56 C51 122.3(15) . . ?
N22 B1 N12 109.2(12) . . ?
N32 B1 N12 109.6(13) . . ?
N32 B1 N22 109.7(13) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 -1 -44 0.0141 -1.0001 -0.9998 -43.9991 0.2797 -0.9562 0.0417
1 1 44 0.0141 1.0001 0.9998 43.9991 -0.2797 0.9562 -0.0417
0 29 -1 0.1056 -0.0000 29.0002 -0.9984 0.9456 0.2901 0.0403
0 -29 1 0.0826 0.0000 -29.0002 0.9984 -0.9456 -0.2901 -0.0403
12 14 -5 0.0960 12.0001 14.0002 -5.0007 0.4270 0.1240 0.8697
-12 -14 5 0.0810 -12.0001 -14.0002 5.0007 -0.4270 -0.1240 -0.8697
11 -19 -3 0.0947 11.0001 -19.0001 -3.0023 -0.6500 -0.1944 0.7517
-11 19 3 0.0947 -11.0001 19.0001 3.0023 0.6500 0.1944 -0.7517
14 1 -5 0.0933 14.0001 1.0001 -5.0016 -0.0039 -0.0022 0.9926
-14 -1 5 0.0845 -14.0001 -1.0001 5.0016 0.0039 0.0022 -0.9926


_ins_header                      
;
TITL RAM001_scale in Pbcm 
REM Pbcm (#57 in standard setting)
CELL 0.71073  10.075299  20.789336  31.387891  90.0000  90.0000  90.0000
ZERR    8.00   0.000179   0.000561   0.000764   0.0000   0.0000   0.0000
LATT  1
SYMM -x,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x,-y+1/2,-z 
SFAC C H B N O Se W
UNIT 256.00 264.00 8.00 48.00 16.00 16.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_RAM012(F6)(6)
_database_code_depnum_ccdc_archive 'CCDC 1034121'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             14-07-15
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\RAM012(F6)( At 23:28 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT910_RAM012F66           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         45 Note  
RESPONSE: The data was collected on a dual 
source Agilent Supernova diffractometer  
which, combined with the strong diffraction 
of the numerous heavy atoms present in the 
complex, necessitated the omission of some 
of the low angle reflections from the data.
;
# end Validation Reply Form

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
#  

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.1236(2)
_cell_length_b                   15.4789(3)
_cell_length_c                   19.9039(4)
_cell_angle_alpha                76.1006(17)
_cell_angle_beta                 81.6539(15)
_cell_angle_gamma                84.5006(14)
_cell_volume                     2989.55(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.7943 1.1372 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C58 H60 B2 N12 O4 Se2 W2 
# Dc =      1.71 Fooo =   1500.00 Mu =     88.46 M =   1536.43
# Found Formula = C58 H60 B2 N12 O4 Se2 W2 
# Dc =      1.71 FOOO =   1500.00 Mu =     88.46 M =   1536.43

_chemical_formula_sum            'C58 H60 B2 N12 O4 Se2 W2'
_chemical_formula_moiety         'C52 H54 B2 N12 O4 Se2 W2, C6 H6'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1536.43


_cell_measurement_reflns_used    17740
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.039
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_max          0.117

_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    8.846

# Sheldrick geometric approximatio 0.48 0.71 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            36975
_reflns_number_total             11767
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11767 
# Theoretical number of reflections is about 23624 


_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         72.281
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        72.281
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -18
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   3.20
_oxford_diffrn_Wilson_scale      0.23

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.03
_refine_diff_density_max         2.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     0
_refine_ls_number_parameters     721
_oxford_refine_ls_R_factor_ref   0.0411
_refine_ls_wR_factor_ref         0.0978
_refine_ls_goodness_of_fit_ref   0.9384
_refine_ls_shift/su_max          0.0015490
_refine_ls_shift/su_mean         0.0000248


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11722
_refine_ls_R_factor_all          0.0411
_refine_ls_wR_factor_all         0.0979

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10564
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_gt          0.0927

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.190E+04 0.316E+04 0.199E+04 867. 213. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.7554(6) 0.0895(4) 0.1000(3) 0.0437 1.0000 Uani . . . . . .
B2 B 0.8485(6) 0.7202(4) 0.5180(3) 0.0437 1.0000 Uani . . . . . .
N11 N 0.9946(4) 0.0538(2) 0.12340(19) 0.0379 1.0000 Uani . . . . . .
N12 N 0.8832(4) 0.0281(2) 0.10353(19) 0.0391 1.0000 Uani . . . . . .
N21 N 0.7962(4) 0.1604(2) 0.19703(19) 0.0387 1.0000 Uani . . . . . .
N22 N 0.7129(4) 0.1139(3) 0.1717(2) 0.0421 1.0000 Uani . . . . . .
N31 N 0.8815(4) 0.2275(3) 0.0484(2) 0.0441 1.0000 Uani . . . . . .
N32 N 0.7818(4) 0.1757(3) 0.0441(2) 0.0450 1.0000 Uani . . . . . .
N41 N 0.8817(4) 0.8296(2) 0.4010(2) 0.0425 1.0000 Uani . . . . . .
N42 N 0.8608(4) 0.8159(3) 0.4722(2) 0.0456 1.0000 Uani . . . . . .
N51 N 1.0036(4) 0.6458(2) 0.4347(2) 0.0413 1.0000 Uani . . . . . .
N52 N 0.9750(4) 0.6620(3) 0.4997(2) 0.0427 1.0000 Uani . . . . . .
N61 N 0.7194(4) 0.6720(3) 0.4341(2) 0.0423 1.0000 Uani . . . . . .
N62 N 0.7247(4) 0.6815(3) 0.5008(2) 0.0417 1.0000 Uani . . . . . .
O7 O 1.2747(4) 0.2180(3) 0.0464(2) 0.0598 1.0000 Uani . . . . . .
O8 O 1.1589(4) 0.1318(3) 0.2661(2) 0.0612 1.0000 Uani . . . . . .
O9 O 0.7057(5) 0.8277(3) 0.2407(2) 0.0677 1.0000 Uani . . . . . .
O10 O 1.1420(4) 0.7764(3) 0.2460(2) 0.0666 1.0000 Uani . . . . . .
Se1 Se 1.17060(6) 0.38170(4) 0.22947(3) 0.0587 1.0000 Uani . . . . . .
Se2 Se 0.75712(6) 0.42927(4) 0.14733(4) 0.0629 1.0000 Uani . . . . . .
W1 W 0.99462(2) 0.195488(13) 0.138721(10) 0.0372 1.0000 Uani . . . . . .
W2 W 0.88587(2) 0.712844(13) 0.350269(10) 0.0392 1.0000 Uani . . . . . .
C1 C 1.0035(5) 0.3044(3) 0.1595(3) 0.0428 1.0000 Uani . . . . . .
C2 C 1.0131(5) 0.3797(3) 0.1856(3) 0.0438 1.0000 Uani . . . . . .
C3 C 0.9126(5) 0.4448(3) 0.1883(3) 0.0448 1.0000 Uani . . . . . .
C4 C 0.9114(5) 0.5138(3) 0.2227(3) 0.0467 1.0000 Uani . . . . . .
C5 C 0.9015(5) 0.5707(3) 0.2551(3) 0.0474 1.0000 Uani . . . . . .
C6 C 0.8922(5) 0.6272(3) 0.2990(3) 0.0449 1.0000 Uani . . . . . .
C7 C 1.1740(5) 0.2119(3) 0.0788(3) 0.0481 1.0000 Uani . . . . . .
C8 C 1.0982(5) 0.1529(3) 0.2214(3) 0.0456 1.0000 Uani . . . . . .
C9 C 0.7701(6) 0.7874(3) 0.2811(3) 0.0524 1.0000 Uani . . . . . .
C10 C 1.0486(6) 0.7555(3) 0.2836(3) 0.0505 1.0000 Uani . . . . . .
C11 C 1.0878(5) -0.0146(3) 0.1246(2) 0.0435 1.0000 Uani . . . . . .
C12 C 1.0351(5) -0.0832(3) 0.1051(3) 0.0487 1.0000 Uani . . . . . .
C13 C 0.9081(5) -0.0548(3) 0.0920(2) 0.0452 1.0000 Uani . . . . . .
C14 C 1.2216(5) -0.0127(4) 0.1455(3) 0.0552 1.0000 Uani . . . . . .
C15 C 0.8078(7) -0.1006(4) 0.0671(3) 0.0591 1.0000 Uani . . . . . .
C21 C 0.7353(5) 0.1717(3) 0.2594(2) 0.0423 1.0000 Uani . . . . . .
C22 C 0.6131(5) 0.1325(4) 0.2734(3) 0.0507 1.0000 Uani . . . . . .
C23 C 0.6023(5) 0.0959(4) 0.2179(3) 0.0495 1.0000 Uani . . . . . .
C24 C 0.7939(5) 0.2190(4) 0.3032(3) 0.0510 1.0000 Uani . . . . . .
C25 C 0.4910(6) 0.0485(5) 0.2044(4) 0.0691 1.0000 Uani . . . . . .
C31 C 0.8857(6) 0.2958(3) -0.0091(3) 0.0508 1.0000 Uani . . . . . .
C32 C 0.7914(6) 0.2861(4) -0.0497(3) 0.0584 1.0000 Uani . . . . . .
C33 C 0.7269(6) 0.2102(4) -0.0150(3) 0.0526 1.0000 Uani . . . . . .
C34 C 0.9802(7) 0.3679(4) -0.0218(3) 0.0636 1.0000 Uani . . . . . .
C35 C 0.6125(7) 0.1694(5) -0.0334(3) 0.0708 1.0000 Uani . . . . . .
C41 C 0.8904(6) 0.9183(3) 0.3760(3) 0.0496 1.0000 Uani . . . . . .
C42 C 0.8735(6) 0.9599(3) 0.4314(3) 0.0589 1.0000 Uani . . . . . .
C43 C 0.8550(6) 0.8946(4) 0.4912(3) 0.0554 1.0000 Uani . . . . . .
C44 C 0.9150(7) 0.9592(3) 0.3007(3) 0.0616 1.0000 Uani . . . . . .
C45 C 0.8301(9) 0.9022(5) 0.5649(3) 0.0796 1.0000 Uani . . . . . .
C51 C 1.1136(5) 0.5887(3) 0.4360(3) 0.0480 1.0000 Uani . . . . . .
C52 C 1.1554(5) 0.5691(3) 0.5013(3) 0.0514 1.0000 Uani . . . . . .
C53 C 1.0679(6) 0.6163(3) 0.5401(3) 0.0514 1.0000 Uani . . . . . .
C54 C 1.1774(6) 0.5576(4) 0.3734(3) 0.0595 1.0000 Uani . . . . . .
C55 C 1.0668(7) 0.6239(4) 0.6133(3) 0.0674 1.0000 Uani . . . . . .
C61 C 0.6017(5) 0.6384(3) 0.4349(3) 0.0501 1.0000 Uani . . . . . .
C62 C 0.5325(5) 0.6268(4) 0.5015(3) 0.0569 1.0000 Uani . . . . . .
C63 C 0.6100(5) 0.6548(3) 0.5414(3) 0.0506 1.0000 Uani . . . . . .
C64 C 0.5616(7) 0.6173(5) 0.3715(3) 0.0690 1.0000 Uani . . . . . .
C65 C 0.5810(6) 0.6610(4) 0.6160(3) 0.0651 1.0000 Uani . . . . . .
C71 C 1.2978(5) 0.3735(3) 0.1495(3) 0.0495 1.0000 Uani . . . . . .
C72 C 1.4114(7) 0.3151(4) 0.1594(4) 0.0692 1.0000 Uani . . . . . .
C73 C 1.5065(7) 0.3151(5) 0.1033(5) 0.0802 1.0000 Uani . . . . . .
C74 C 1.4916(7) 0.3679(5) 0.0403(5) 0.0843 1.0000 Uani . . . . . .
C75 C 1.3791(7) 0.4232(5) 0.0308(4) 0.0777 1.0000 Uani . . . . . .
C76 C 1.2828(6) 0.4270(4) 0.0854(3) 0.0592 1.0000 Uani . . . . . .
C81 C 0.6388(5) 0.5266(4) 0.1683(3) 0.0520 1.0000 Uani . . . . . .
C82 C 0.6710(6) 0.6145(4) 0.1459(3) 0.0623 1.0000 Uani . . . . . .
C83 C 0.5802(7) 0.6814(4) 0.1614(4) 0.0674 1.0000 Uani . . . . . .
C84 C 0.4555(6) 0.6601(5) 0.1961(4) 0.0682 1.0000 Uani . . . . . .
C85 C 0.4221(6) 0.5740(5) 0.2150(3) 0.0681 1.0000 Uani . . . . . .
C86 C 0.5152(6) 0.5073(4) 0.2031(3) 0.0646 1.0000 Uani . . . . . .
C101 C 0.2685(9) 0.8341(5) 0.4846(5) 0.0884 1.0000 Uani . . . . . .
C102 C 0.3781(10) 0.8686(6) 0.4999(4) 0.0926 1.0000 Uani . . . . . .
C103 C 0.4828(8) 0.8922(6) 0.4489(6) 0.0969 1.0000 Uani . . . . . .
C104 C 0.4768(11) 0.8816(7) 0.3857(6) 0.1146 1.0000 Uani . . . . . .
C105 C 0.3648(15) 0.8488(8) 0.3683(5) 0.1242 1.0000 Uani . . . . . .
C106 C 0.2591(9) 0.8247(5) 0.4203(5) 0.0888 1.0000 Uani . . . . . .
H1 H 0.6758 0.0559 0.0873 0.0524 1.0000 Uiso . . . . . .
H2 H 0.8368 0.7212 0.5731 0.0525 1.0000 Uiso . . . . . .
H121 H 1.0777 -0.1375 0.1021 0.0580 1.0000 Uiso . . . . . .
H141 H 1.2667 -0.0707 0.1508 0.0830 1.0000 Uiso . . . . . .
H142 H 1.2739 0.0290 0.1113 0.0830 1.0000 Uiso . . . . . .
H143 H 1.2121 0.0044 0.1890 0.0830 1.0000 Uiso . . . . . .
H151 H 0.8427 -0.1590 0.0646 0.0888 1.0000 Uiso . . . . . .
H152 H 0.7867 -0.0687 0.0224 0.0891 1.0000 Uiso . . . . . .
H153 H 0.7273 -0.1055 0.0988 0.0887 1.0000 Uiso . . . . . .
H221 H 0.5496 0.1308 0.3136 0.0611 1.0000 Uiso . . . . . .
H241 H 0.8072 0.2793 0.2781 0.0761 1.0000 Uiso . . . . . .
H242 H 0.7348 0.2187 0.3450 0.0758 1.0000 Uiso . . . . . .
H243 H 0.8779 0.1902 0.3151 0.0761 1.0000 Uiso . . . . . .
H251 H 0.4551 0.0803 0.1629 0.1040 1.0000 Uiso . . . . . .
H252 H 0.4217 0.0435 0.2428 0.1037 1.0000 Uiso . . . . . .
H253 H 0.5223 -0.0101 0.1995 0.1037 1.0000 Uiso . . . . . .
H321 H 0.7746 0.3237 -0.0918 0.0699 1.0000 Uiso . . . . . .
H341 H 1.0679 0.3422 -0.0157 0.0948 1.0000 Uiso . . . . . .
H342 H 0.9546 0.4050 0.0102 0.0947 1.0000 Uiso . . . . . .
H343 H 0.9805 0.4027 -0.0682 0.0949 1.0000 Uiso . . . . . .
H351 H 0.6270 0.1060 -0.0221 0.1059 1.0000 Uiso . . . . . .
H352 H 0.5306 0.1852 -0.0070 0.1058 1.0000 Uiso . . . . . .
H353 H 0.6066 0.1893 -0.0821 0.1059 1.0000 Uiso . . . . . .
H421 H 0.8757 1.0208 0.4282 0.0711 1.0000 Uiso . . . . . .
H441 H 0.8448 0.9456 0.2786 0.0921 1.0000 Uiso . . . . . .
H442 H 0.9174 1.0216 0.2946 0.0921 1.0000 Uiso . . . . . .
H443 H 0.9985 0.9356 0.2820 0.0921 1.0000 Uiso . . . . . .
H451 H 0.7462 0.8778 0.5858 0.1200 1.0000 Uiso . . . . . .
H452 H 0.8261 0.9638 0.5664 0.1201 1.0000 Uiso . . . . . .
H453 H 0.8996 0.8699 0.5904 0.1200 1.0000 Uiso . . . . . .
H521 H 1.2283 0.5312 0.5163 0.0617 1.0000 Uiso . . . . . .
H541 H 1.1112 0.5378 0.3515 0.0890 1.0000 Uiso . . . . . .
H542 H 1.2208 0.6054 0.3402 0.0890 1.0000 Uiso . . . . . .
H543 H 1.2423 0.5089 0.3860 0.0891 1.0000 Uiso . . . . . .
H551 H 1.1464 0.5953 0.6306 0.1012 1.0000 Uiso . . . . . .
H552 H 1.0626 0.6853 0.6152 0.1011 1.0000 Uiso . . . . . .
H553 H 0.9904 0.5979 0.6426 0.1006 1.0000 Uiso . . . . . .
H621 H 0.4484 0.6049 0.5161 0.0678 1.0000 Uiso . . . . . .
H641 H 0.5605 0.6701 0.3346 0.1041 1.0000 Uiso . . . . . .
H642 H 0.4743 0.5957 0.3821 0.1038 1.0000 Uiso . . . . . .
H643 H 0.6231 0.5734 0.3561 0.1038 1.0000 Uiso . . . . . .
H651 H 0.5820 0.7217 0.6180 0.0979 1.0000 Uiso . . . . . .
H652 H 0.6477 0.6257 0.6419 0.0979 1.0000 Uiso . . . . . .
H653 H 0.4943 0.6392 0.6347 0.0977 1.0000 Uiso . . . . . .
H721 H 1.4213 0.2776 0.2025 0.0827 1.0000 Uiso . . . . . .
H731 H 1.5826 0.2784 0.1093 0.0962 1.0000 Uiso . . . . . .
H741 H 1.5584 0.3675 0.0035 0.1010 1.0000 Uiso . . . . . .
H751 H 1.3678 0.4583 -0.0136 0.0929 1.0000 Uiso . . . . . .
H761 H 1.2075 0.4657 0.0793 0.0710 1.0000 Uiso . . . . . .
H821 H 0.7547 0.6289 0.1215 0.0749 1.0000 Uiso . . . . . .
H831 H 0.6031 0.7406 0.1477 0.0811 1.0000 Uiso . . . . . .
H841 H 0.3942 0.7049 0.2067 0.0818 1.0000 Uiso . . . . . .
H851 H 0.3355 0.5604 0.2364 0.0819 1.0000 Uiso . . . . . .
H861 H 0.4947 0.4477 0.2194 0.0782 1.0000 Uiso . . . . . .
H1011 H 0.1980 0.8170 0.5199 0.1061 1.0000 Uiso . . . . . .
H1021 H 0.3808 0.8763 0.5449 0.1113 1.0000 Uiso . . . . . .
H1031 H 0.5571 0.9162 0.4589 0.1159 1.0000 Uiso . . . . . .
H1041 H 0.5491 0.8975 0.3511 0.1371 1.0000 Uiso . . . . . .
H1051 H 0.3613 0.8436 0.3230 0.1481 1.0000 Uiso . . . . . .
H1061 H 0.1837 0.8024 0.4108 0.1071 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.280(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . N12 . 1.529(7) yes
B1 . N22 . 1.554(6) yes
B1 . N32 . 1.535(7) yes
B1 . H1 . 1.090 no
B2 . N42 . 1.548(6) yes
B2 . N52 . 1.545(7) yes
B2 . N62 . 1.554(7) yes
B2 . H2 . 1.090 no
N11 . N12 . 1.370(5) yes
N11 . W1 . 2.286(3) yes
N11 . C11 . 1.347(6) yes
N12 . C13 . 1.352(6) yes
N21 . N22 . 1.377(5) yes
N21 . W1 . 2.215(4) yes
N21 . C21 . 1.346(6) yes
N22 . C23 . 1.346(6) yes
N31 . N32 . 1.372(6) yes
N31 . W1 . 2.203(4) yes
N31 . C31 . 1.357(6) yes
N32 . C33 . 1.346(6) yes
N41 . N42 . 1.369(5) yes
N41 . W2 . 2.268(4) yes
N41 . C41 . 1.350(6) yes
N42 . C43 . 1.352(6) yes
N51 . N52 . 1.360(5) yes
N51 . W2 . 2.198(4) yes
N51 . C51 . 1.352(6) yes
N52 . C53 . 1.360(6) yes
N61 . N62 . 1.379(5) yes
N61 . W2 . 2.214(4) yes
N61 . C61 . 1.342(6) yes
N62 . C63 . 1.354(6) yes
O7 . C7 . 1.124(6) yes
O8 . C8 . 1.121(6) yes
O9 . C9 . 1.137(6) yes
O10 . C10 . 1.138(7) yes
Se1 . C2 . 1.932(5) yes
Se1 . C71 . 1.917(5) yes
Se2 . C3 . 1.934(5) yes
Se2 . C81 . 1.922(5) yes
W1 . C1 . 1.842(5) yes
W1 . C7 . 2.024(5) yes
W1 . C8 . 2.022(5) yes
W2 . C6 . 1.849(5) yes
W2 . C9 . 2.013(5) yes
W2 . C10 . 2.016(5) yes
C1 . C2 . 1.403(6) yes
C2 . C3 . 1.367(7) yes
C3 . C4 . 1.397(7) yes
C4 . C5 . 1.199(7) yes
C5 . C6 . 1.367(7) yes
C11 . C12 . 1.389(7) yes
C11 . C14 . 1.478(7) yes
C12 . C13 . 1.359(7) yes
C12 . H121 . 0.919 no
C13 . C15 . 1.494(7) yes
C14 . H141 . 0.957 no
C14 . H142 . 0.955 no
C14 . H143 . 0.954 no
C15 . H151 . 0.948 no
C15 . H152 . 0.951 no
C15 . H153 . 0.953 no
C21 . C22 . 1.393(7) yes
C21 . C24 . 1.479(7) yes
C22 . C23 . 1.379(7) yes
C22 . H221 . 0.947 no
C23 . C25 . 1.491(7) yes
C24 . H241 . 0.959 no
C24 . H242 . 0.951 no
C24 . H243 . 0.956 no
C25 . H251 . 0.957 no
C25 . H252 . 0.954 no
C25 . H253 . 0.954 no
C31 . C32 . 1.377(8) yes
C31 . C34 . 1.491(8) yes
C32 . C33 . 1.382(8) yes
C32 . H321 . 0.926 no
C33 . C35 . 1.498(9) yes
C34 . H341 . 0.949 no
C34 . H342 . 0.951 no
C34 . H343 . 0.951 no
C35 . H351 . 0.955 no
C35 . H352 . 0.958 no
C35 . H353 . 0.953 no
C41 . C42 . 1.387(8) yes
C41 . C44 . 1.474(8) yes
C42 . C43 . 1.368(8) yes
C42 . H421 . 0.931 no
C43 . C45 . 1.484(8) yes
C44 . H441 . 0.952 no
C44 . H442 . 0.946 no
C44 . H443 . 0.950 no
C45 . H451 . 0.959 no
C45 . H452 . 0.958 no
C45 . H453 . 0.957 no
C51 . C52 . 1.380(8) yes
C51 . C54 . 1.484(8) yes
C52 . C53 . 1.364(8) yes
C52 . H521 . 0.935 no
C53 . C55 . 1.488(8) yes
C54 . H541 . 0.959 no
C54 . H542 . 0.958 no
C54 . H543 . 0.962 no
C55 . H551 . 0.950 no
C55 . H552 . 0.956 no
C55 . H553 . 0.958 no
C61 . C62 . 1.386(8) yes
C61 . C64 . 1.495(8) yes
C62 . C63 . 1.358(8) yes
C62 . H621 . 0.928 no
C63 . C65 . 1.496(8) yes
C64 . H641 . 0.959 no
C64 . H642 . 0.953 no
C64 . H643 . 0.953 no
C65 . H651 . 0.951 no
C65 . H652 . 0.956 no
C65 . H653 . 0.962 no
C71 . C72 . 1.400(8) yes
C71 . C76 . 1.365(8) yes
C72 . C73 . 1.363(11) yes
C72 . H721 . 0.927 no
C73 . C74 . 1.343(12) yes
C73 . H731 . 0.917 no
C74 . C75 . 1.365(11) yes
C74 . H741 . 0.924 no
C75 . C76 . 1.359(9) yes
C75 . H751 . 0.936 no
C76 . H761 . 0.927 no
C81 . C82 . 1.381(8) yes
C81 . C86 . 1.362(8) yes
C82 . C83 . 1.378(9) yes
C82 . H821 . 0.931 no
C83 . C84 . 1.378(9) yes
C83 . H831 . 0.933 no
C84 . C85 . 1.357(10) yes
C84 . H841 . 0.928 no
C85 . C86 . 1.370(9) yes
C85 . H851 . 0.937 no
C86 . H861 . 0.935 no
C101 . C102 . 1.378(12) yes
C101 . C106 . 1.340(12) yes
C101 . H1011 . 0.936 no
C102 . C103 . 1.368(12) yes
C102 . H1021 . 0.937 no
C103 . C104 . 1.317(14) yes
C103 . H1031 . 0.936 no
C104 . C105 . 1.405(16) yes
C104 . H1041 . 0.937 no
C105 . C106 . 1.387(14) yes
C105 . H1051 . 0.931 no
C106 . H1061 . 0.928 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 . B1 . N22 . 109.3(4) yes
N12 . B1 . N32 . 109.6(4) yes
N22 . B1 . N32 . 108.7(4) yes
N12 . B1 . H1 . 109.7 no
N22 . B1 . H1 . 109.7 no
N32 . B1 . H1 . 109.7 no
N42 . B2 . N52 . 109.0(4) yes
N42 . B2 . N62 . 108.1(4) yes
N52 . B2 . N62 . 108.9(4) yes
N42 . B2 . H2 . 110.3 no
N52 . B2 . H2 . 110.2 no
N62 . B2 . H2 . 110.2 no
N12 . N11 . W1 . 119.0(3) yes
N12 . N11 . C11 . 106.9(4) yes
W1 . N11 . C11 . 134.0(3) yes
B1 . N12 . N11 . 120.3(3) yes
B1 . N12 . C13 . 130.3(4) yes
N11 . N12 . C13 . 109.3(4) yes
N22 . N21 . W1 . 120.6(3) yes
N22 . N21 . C21 . 107.1(4) yes
W1 . N21 . C21 . 132.2(3) yes
B1 . N22 . N21 . 119.8(4) yes
B1 . N22 . C23 . 130.5(4) yes
N21 . N22 . C23 . 109.7(4) yes
N32 . N31 . W1 . 121.2(3) yes
N32 . N31 . C31 . 106.7(4) yes
W1 . N31 . C31 . 132.1(4) yes
B1 . N32 . N31 . 119.8(4) yes
B1 . N32 . C33 . 130.5(4) yes
N31 . N32 . C33 . 109.6(4) yes
N42 . N41 . W2 . 119.9(3) yes
N42 . N41 . C41 . 106.4(4) yes
W2 . N41 . C41 . 133.7(3) yes
B2 . N42 . N41 . 120.0(4) yes
B2 . N42 . C43 . 129.9(4) yes
N41 . N42 . C43 . 110.1(4) yes
N52 . N51 . W2 . 121.4(3) yes
N52 . N51 . C51 . 106.5(4) yes
W2 . N51 . C51 . 132.0(3) yes
B2 . N52 . N51 . 120.2(4) yes
B2 . N52 . C53 . 130.6(4) yes
N51 . N52 . C53 . 109.1(4) yes
N62 . N61 . W2 . 120.5(3) yes
N62 . N61 . C61 . 106.8(4) yes
W2 . N61 . C61 . 132.7(3) yes
B2 . N62 . N61 . 120.2(4) yes
B2 . N62 . C63 . 130.6(4) yes
N61 . N62 . C63 . 109.1(4) yes
C2 . Se1 . C71 . 96.2(2) yes
C3 . Se2 . C81 . 101.0(2) yes
N21 . W1 . N31 . 82.78(14) yes
N21 . W1 . N11 . 81.16(13) yes
N31 . W1 . N11 . 82.42(14) yes
N21 . W1 . C1 . 98.94(17) yes
N31 . W1 . C1 . 103.71(18) yes
N11 . W1 . C1 . 173.84(18) yes
N21 . W1 . C7 . 171.35(16) yes
N31 . W1 . C7 . 93.58(19) yes
N11 . W1 . C7 . 90.59(16) yes
C1 . W1 . C7 . 89.54(19) yes
N21 . W1 . C8 . 96.00(17) yes
N31 . W1 . C8 . 174.15(17) yes
N11 . W1 . C8 . 91.74(17) yes
C1 . W1 . C8 . 82.1(2) yes
C7 . W1 . C8 . 86.8(2) yes
N61 . W2 . N51 . 81.08(15) yes
N61 . W2 . N41 . 82.69(14) yes
N51 . W2 . N41 . 82.80(14) yes
N61 . W2 . C6 . 102.32(19) yes
N51 . W2 . C6 . 102.28(18) yes
N41 . W2 . C6 . 173.28(18) yes
N61 . W2 . C9 . 95.71(19) yes
N51 . W2 . C9 . 171.78(17) yes
N41 . W2 . C9 . 89.30(18) yes
C6 . W2 . C9 . 85.8(2) yes
N61 . W2 . C10 . 172.31(19) yes
N51 . W2 . C10 . 93.52(19) yes
N41 . W2 . C10 . 91.24(18) yes
C6 . W2 . C10 . 84.1(2) yes
C9 . W2 . C10 . 88.9(2) yes
W1 . C1 . C2 . 171.2(4) yes
C1 . C2 . Se1 . 116.4(4) yes
C1 . C2 . C3 . 123.7(5) yes
Se1 . C2 . C3 . 119.4(3) yes
Se2 . C3 . C2 . 114.4(3) yes
Se2 . C3 . C4 . 120.2(4) yes
C2 . C3 . C4 . 125.1(5) yes
C3 . C4 . C5 . 175.1(6) yes
C4 . C5 . C6 . 173.0(5) yes
C5 . C6 . W2 . 174.0(4) yes
W1 . C7 . O7 . 177.6(5) yes
W1 . C8 . O8 . 177.3(5) yes
W2 . C9 . O9 . 177.9(5) yes
W2 . C10 . O10 . 177.4(5) yes
N11 . C11 . C12 . 108.9(4) yes
N11 . C11 . C14 . 122.8(4) yes
C12 . C11 . C14 . 128.3(5) yes
C11 . C12 . C13 . 106.9(4) yes
C11 . C12 . H121 . 126.4 no
C13 . C12 . H121 . 126.7 no
C12 . C13 . N12 . 108.1(4) yes
C12 . C13 . C15 . 129.5(5) yes
N12 . C13 . C15 . 122.4(5) yes
C11 . C14 . H141 . 109.8 no
C11 . C14 . H142 . 110.6 no
H141 . C14 . H142 . 109.2 no
C11 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 108.9 no
H142 . C14 . H143 . 108.8 no
C13 . C15 . H151 . 109.3 no
C13 . C15 . H152 . 111.2 no
H151 . C15 . H152 . 109.4 no
C13 . C15 . H153 . 110.5 no
H151 . C15 . H153 . 108.1 no
H152 . C15 . H153 . 108.4 no
N21 . C21 . C22 . 108.7(4) yes
N21 . C21 . C24 . 123.4(4) yes
C22 . C21 . C24 . 127.9(4) yes
C21 . C22 . C23 . 106.9(4) yes
C21 . C22 . H221 . 126.8 no
C23 . C22 . H221 . 126.3 no
C22 . C23 . N22 . 107.5(4) yes
C22 . C23 . C25 . 130.0(5) yes
N22 . C23 . C25 . 122.5(5) yes
C21 . C24 . H241 . 109.4 no
C21 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 109.6 no
C21 . C24 . H243 . 110.6 no
H241 . C24 . H243 . 109.1 no
H242 . C24 . H243 . 108.8 no
C23 . C25 . H251 . 110.8 no
C23 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 108.8 no
C23 . C25 . H253 . 110.1 no
H251 . C25 . H253 . 109.2 no
H252 . C25 . H253 . 108.4 no
N31 . C31 . C32 . 109.3(5) yes
N31 . C31 . C34 . 122.2(5) yes
C32 . C31 . C34 . 128.5(5) yes
C31 . C32 . C33 . 106.6(5) yes
C31 . C32 . H321 . 126.3 no
C33 . C32 . H321 . 127.1 no
C32 . C33 . N32 . 107.9(5) yes
C32 . C33 . C35 . 130.1(5) yes
N32 . C33 . C35 . 122.0(5) yes
C31 . C34 . H341 . 109.6 no
C31 . C34 . H342 . 110.3 no
H341 . C34 . H342 . 108.7 no
C31 . C34 . H343 . 109.7 no
H341 . C34 . H343 . 109.0 no
H342 . C34 . H343 . 109.6 no
C33 . C35 . H351 . 109.4 no
C33 . C35 . H352 . 110.1 no
H351 . C35 . H352 . 108.4 no
C33 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 108.9 no
H352 . C35 . H353 . 110.2 no
N41 . C41 . C42 . 109.1(5) yes
N41 . C41 . C44 . 122.5(5) yes
C42 . C41 . C44 . 128.4(5) yes
C41 . C42 . C43 . 107.0(4) yes
C41 . C42 . H421 . 126.2 no
C43 . C42 . H421 . 126.7 no
C42 . C43 . N42 . 107.3(5) yes
C42 . C43 . C45 . 129.5(5) yes
N42 . C43 . C45 . 123.1(5) yes
C41 . C44 . H441 . 108.6 no
C41 . C44 . H442 . 108.6 no
H441 . C44 . H442 . 110.7 no
C41 . C44 . H443 . 109.1 no
H441 . C44 . H443 . 110.1 no
H442 . C44 . H443 . 109.6 no
C43 . C45 . H451 . 108.9 no
C43 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 109.3 no
C43 . C45 . H453 . 110.5 no
H451 . C45 . H453 . 108.9 no
H452 . C45 . H453 . 109.9 no
N51 . C51 . C52 . 110.0(5) yes
N51 . C51 . C54 . 122.2(5) yes
C52 . C51 . C54 . 127.7(5) yes
C51 . C52 . C53 . 105.8(5) yes
C51 . C52 . H521 . 127.4 no
C53 . C52 . H521 . 126.8 no
C52 . C53 . N52 . 108.6(5) yes
C52 . C53 . C55 . 129.7(5) yes
N52 . C53 . C55 . 121.7(5) yes
C51 . C54 . H541 . 110.2 no
C51 . C54 . H542 . 110.1 no
H541 . C54 . H542 . 108.2 no
C51 . C54 . H543 . 110.5 no
H541 . C54 . H543 . 108.7 no
H542 . C54 . H543 . 109.1 no
C53 . C55 . H551 . 109.7 no
C53 . C55 . H552 . 110.2 no
H551 . C55 . H552 . 108.6 no
C53 . C55 . H553 . 111.1 no
H551 . C55 . H553 . 109.8 no
H552 . C55 . H553 . 107.4 no
N61 . C61 . C62 . 109.0(5) yes
N61 . C61 . C64 . 122.1(5) yes
C62 . C61 . C64 . 128.9(5) yes
C61 . C62 . C63 . 107.2(5) yes
C61 . C62 . H621 . 126.5 no
C63 . C62 . H621 . 126.2 no
C62 . C63 . N62 . 107.8(5) yes
C62 . C63 . C65 . 129.6(5) yes
N62 . C63 . C65 . 122.6(5) yes
C61 . C64 . H641 . 109.9 no
C61 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 108.7 no
C61 . C64 . H643 . 110.5 no
H641 . C64 . H643 . 108.8 no
H642 . C64 . H643 . 109.4 no
C63 . C65 . H651 . 108.6 no
C63 . C65 . H652 . 109.5 no
H651 . C65 . H652 . 109.9 no
C63 . C65 . H653 . 108.8 no
H651 . C65 . H653 . 110.1 no
H652 . C65 . H653 . 109.9 no
Se1 . C71 . C72 . 118.3(5) yes
Se1 . C71 . C76 . 121.2(4) yes
C72 . C71 . C76 . 120.5(6) yes
C71 . C72 . C73 . 117.8(7) yes
C71 . C72 . H721 . 121.0 no
C73 . C72 . H721 . 121.2 no
C72 . C73 . C74 . 121.6(6) yes
C72 . C73 . H731 . 118.7 no
C74 . C73 . H731 . 119.7 no
C73 . C74 . C75 . 120.3(7) yes
C73 . C74 . H741 . 119.8 no
C75 . C74 . H741 . 119.9 no
C74 . C75 . C76 . 120.3(8) yes
C74 . C75 . H751 . 119.9 no
C76 . C75 . H751 . 119.8 no
C71 . C76 . C75 . 119.6(6) yes
C71 . C76 . H761 . 120.0 no
C75 . C76 . H761 . 120.5 no
Se2 . C81 . C82 . 122.8(4) yes
Se2 . C81 . C86 . 117.7(4) yes
C82 . C81 . C86 . 119.4(5) yes
C81 . C82 . C83 . 119.9(5) yes
C81 . C82 . H821 . 120.5 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 119.5(6) yes
C82 . C83 . H831 . 119.9 no
C84 . C83 . H831 . 120.6 no
C83 . C84 . C85 . 120.4(6) yes
C83 . C84 . H841 . 119.7 no
C85 . C84 . H841 . 119.9 no
C84 . C85 . C86 . 119.9(6) yes
C84 . C85 . H851 . 119.8 no
C86 . C85 . H851 . 120.3 no
C85 . C86 . C81 . 120.8(6) yes
C85 . C86 . H861 . 120.0 no
C81 . C86 . H861 . 119.2 no
C102 . C101 . C106 . 122.0(8) yes
C102 . C101 . H1011 . 119.3 no
C106 . C101 . H1011 . 118.7 no
C101 . C102 . C103 . 119.8(8) yes
C101 . C102 . H1021 . 120.3 no
C103 . C102 . H1021 . 119.9 no
C102 . C103 . C104 . 119.2(9) yes
C102 . C103 . H1031 . 120.1 no
C104 . C103 . H1031 . 120.7 no
C103 . C104 . C105 . 122.2(9) yes
C103 . C104 . H1041 . 118.9 no
C105 . C104 . H1041 . 118.9 no
C104 . C105 . C106 . 118.3(9) yes
C104 . C105 . H1051 . 121.0 no
C106 . C105 . H1051 . 120.7 no
C105 . C106 . C101 . 118.5(9) yes
C105 . C106 . H1061 . 120.9 no
C101 . C106 . H1061 . 120.6 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/07/14 at 00:38:25
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/07/14 at 00:38:25
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 2 0 x .
-2 2 0 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
####################################################################### 
# 
# 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_RAM010(F8)(2)
_database_code_depnum_ccdc_archive 'CCDC 1034163'
_audit_update_record             
;
2018-08-04 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_audit_creation_date             2014-08-28
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'C:\Users\Hill Group\Desktop\Jas At 11: 9 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT027_RAM010F82           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      56.34 Degree
RESPONSE: The crystals which were supplied 
of this compound were all very small and 
of poor quality. Data was collected on the 
best of the sampled crystals, even though 
it was known to be very small and the high 
angle reflections could not observed, even 
with prolonged exposure times using Cu 
radiation.
;
_vrf_PLAT234_RAM010F82           
;
PROBLEM: Large Hirshfeld Difference W1       --C7               0.27 Ang.  
RESPONSE: The crystals which were supplied 
of this compound were all very small and 
of poor quality. Data was collected on the 
best of the sampled crystals, even though 
it was known to be very small and the high 
angle reflections could not observed, even 
with prolonged exposure times using Cu 
radiation. This resulted in the poor modelling 
of some of the lighter atoms in the structure, 
which gave rise to these large Hirshfeld 
differences in the final solve.
;
_vrf_PLAT242_RAM010F82           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se1 Check 
RESPONSE: The neighbouring methyl group (C71) 
was disordered but could not be adequately modelled, 
which resulted in a large thermal ellipsoid for C71 
and a discrepancy with the more accurately determined 
position of Se1.
;
_vrf_PLAT342_RAM010F82           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03207 Ang.  
RESPONSE: The crystals which were supplied 
of this compound were all very small and 
of poor quality. Data was collected on the 
best of the sampled crystals, even though 
it was known to be very small and the high 
angle reflections could not observed, even 
with prolonged exposure times using Cu 
radiation. This resulted in lower than ideal 
quality data, which had a knock-on effect to 
the C-C bond precision.
;
_vrf_PLAT373_RAM010F82           
;
PROBLEM: Long   C(sp)-C(sp)   Bond  C1       - C2       .       1.49 Ang.  
RESPONSE: The crystals which were supplied 
of this compound were all very small and 
of poor quality. Data was collected on the 
best of the sampled crystals, even though 
it was known to be very small and the high 
angle reflections could not observed, even 
with prolonged exposure times using Cu 
radiation. This resulted in lower than ideal 
quality data, which had a knock-on effect to 
the C-C bond precision, especially C1 due to 
its proximity to W1.
;
# end Validation Reply Form

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.6869(7)
_cell_length_b                   13.9225(7)
_cell_length_c                   19.4076(16)
_cell_angle_alpha                100.513(5)
_cell_angle_beta                 104.632(6)
_cell_angle_gamma                102.645(5)
_cell_volume                     2885.2(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.7943 1.1372 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C48 H64 B2 N12 O6 Se2 W2 
# Dc =      1.67 Fooo =   1288.00 Mu =     91.46 M =   1452.36
# Found Formula = C42 H50 B2 N12 O4 Se2 W2 
# Dc =      1.54 FOOO =   1288.00 Mu =     90.66 M =   1334.18

_chemical_formula_sum            'C42 H50 B2 N12 O4 Se2 W2'
_chemical_formula_moiety         'C42 H50 B2 N12 O4 Se2 W2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1334.18


_cell_measurement_reflns_used    2283
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.025
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_max          0.054

_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    9.066

# Sheldrick geometric approximatio 0.72 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.004 0.000 594 167 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      56.34 Degree
RESPONSE: The crystals supplied were generally very small and very long exposure 
times were used for data collection as the diffraction pattern was very weak. 
The identity of the compound is clearly established and there do not appear 
to be any refinement anomalies.
;
# end Validation Reply Form

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            16759
_reflns_number_total             10931
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10931 
# Theoretical number of reflections is about 22781 


_diffrn_reflns_theta_min         3.362
_diffrn_reflns_theta_max         72.234
_diffrn_measured_fraction_theta_max 0.957

_diffrn_reflns_theta_full        56.342
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   3.00
_oxford_diffrn_Wilson_scale      0.37

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.64
_refine_diff_density_max         2.21


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         10898
_refine_ls_number_restraints     8
_refine_ls_number_parameters     577
_oxford_refine_ls_R_factor_ref   0.1265
_refine_ls_wR_factor_ref         0.2218
_refine_ls_goodness_of_fit_ref   1.0015
_refine_ls_shift/su_max          0.0002414
_refine_ls_shift/su_mean         0.0000149


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10898
_refine_ls_R_factor_all          0.1265
_refine_ls_wR_factor_all         0.2218

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6490
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_gt          0.1884

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.276E+04 0.426E+04 0.247E+04 950. 204. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B2 B 0.227(2) 0.5222(18) 0.3464(15) 0.0821 1.0000 Uani . . . . . .
B1 B 0.8919(19) -0.1039(16) 0.3135(15) 0.0770 1.0000 Uani . . . . . .
N11 N 0.7717(15) -0.0479(13) 0.4016(10) 0.0879 1.0000 Uani . . . . . .
N12 N 0.8560(14) -0.0996(11) 0.3877(9) 0.0782 1.0000 Uani . . . . . .
N21 N 0.6869(13) -0.0960(11) 0.2407(8) 0.0731 1.0000 Uani . . . . . .
N22 N 0.7755(16) -0.1482(13) 0.2477(9) 0.0825 1.0000 Uani . . . . . .
N31 N 0.9003(15) 0.0763(11) 0.3209(8) 0.0791 1.0000 Uani . . . . . .
N32 N 0.9569(14) 0.0034(12) 0.3134(9) 0.0785 1.0000 Uani . . . . . .
N41 N 0.3501(13) 0.4055(11) 0.3869(9) 0.0780 1.0000 Uani . . . . . .
N42 N 0.2685(13) 0.4590(11) 0.3997(9) 0.0732 1.0000 Uani . . . . . .
N51 N 0.4290(14) 0.5606(10) 0.3167(8) 0.0753 1.0000 Uani . . . . . .
N52 N 0.3395(14) 0.5975(12) 0.3384(8) 0.0769 1.0000 Uani . . . . . .
N61 N 0.2103(15) 0.3915(11) 0.2366(9) 0.0815 1.0000 Uani . . . . . .
N62 N 0.1515(16) 0.4533(13) 0.2708(11) 0.0921 1.0000 Uani . . . . . .
O9 O 0.3590(13) 0.1578(10) 0.2505(8) 0.0959 1.0000 Uani . . . . . .
O7 O 0.7421(16) 0.2347(11) 0.4484(8) 0.1058 1.0000 Uani . . . . . .
O8 O 0.4431(14) -0.0078(12) 0.3308(10) 0.1167 1.0000 Uani D U . . . .
O10 O 0.6783(15) 0.4030(12) 0.3579(9) 0.1052 1.0000 Uani . . . . . .
Se1 Se 0.6501(3) 0.3053(3) 0.05448(15) 0.1184 1.0000 Uani . . . . . .
Se2 Se 0.4660(3) 0.4464(2) 0.06915(15) 0.1188 1.0000 Uani . . . . . .
W1 W 0.70948(8) 0.04556(6) 0.32225(5) 0.0737 1.0000 Uani D . . . . .
W2 W 0.40429(8) 0.39518(6) 0.28380(5) 0.0732 1.0000 Uani . . . . . .
C1 C 0.6617(17) 0.1182(16) 0.2643(11) 0.0923 1.0000 Uani . . . . . .
C2 C 0.627(2) 0.1870(16) 0.2170(12) 0.0895 1.0000 Uani . . . . . .
C3 C 0.608(2) 0.2459(15) 0.1811(11) 0.0891 1.0000 Uani . . . . . .
C4 C 0.5764(17) 0.3101(15) 0.1317(12) 0.0885 1.0000 Uani . . . . . .
C5 C 0.5039(17) 0.3714(12) 0.1413(11) 0.0735 1.0000 Uani . . . . . .
C6 C 0.4549(15) 0.3828(11) 0.2049(11) 0.0782 1.0000 Uani . . . . . .
C7 C 0.735(2) 0.1601(19) 0.4001(14) 0.0976 1.0000 Uani . . . . . .
C8 C 0.5483(16) 0.0125(17) 0.3284(15) 0.1154 1.0000 Uani D U . . . .
C9 C 0.3744(16) 0.2465(13) 0.2654(10) 0.0711 1.0000 Uani . . . . . .
C10 C 0.569(3) 0.4020(15) 0.3318(13) 0.0964 1.0000 Uani . . . . . .
C11 C 0.759(2) -0.0626(13) 0.4639(11) 0.0812 1.0000 Uani . . . . . .
C12 C 0.8278(19) -0.1211(14) 0.4907(11) 0.0813 1.0000 Uani . . . . . .
C13 C 0.8885(18) -0.1455(16) 0.4423(14) 0.0926 1.0000 Uani . . . . . .
C14 C 0.676(3) -0.0169(19) 0.4961(13) 0.1179 1.0000 Uani . . . . . .
C15 C 0.975(2) -0.2046(19) 0.4456(15) 0.1144 1.0000 Uani . . . . . .
C21 C 0.5965(18) -0.1481(15) 0.1794(11) 0.0840 1.0000 Uani . . . . . .
C22 C 0.629(2) -0.2306(16) 0.1464(10) 0.0975 1.0000 Uani . . . . . .
C23 C 0.738(2) -0.2304(18) 0.1910(14) 0.0950 1.0000 Uani . . . . . .
C24 C 0.488(2) -0.1157(19) 0.1526(15) 0.1325 1.0000 Uani . . . . . .
C25 C 0.814(2) -0.3028(17) 0.1835(16) 0.1187 1.0000 Uani . . . . . .
C31 C 0.9818(17) 0.1661(15) 0.3201(11) 0.0814 1.0000 Uani . . . . . .
C32 C 1.0826(19) 0.1361(18) 0.3086(13) 0.0964 1.0000 Uani . . . . . .
C33 C 1.0700(18) 0.0397(18) 0.3055(12) 0.0893 1.0000 Uani . . . . . .
C34 C 0.952(2) 0.2626(17) 0.3290(13) 0.1024 1.0000 Uani . . . . . .
C35 C 1.149(2) -0.0252(18) 0.2907(15) 0.1129 1.0000 Uani . . . . . .
C41 C 0.3656(17) 0.3591(12) 0.4451(11) 0.0759 1.0000 Uani . . . . . .
C42 C 0.296(2) 0.3821(19) 0.4872(11) 0.0944 1.0000 Uani . . . . . .
C43 C 0.2371(18) 0.4454(16) 0.4600(11) 0.0840 1.0000 Uani . . . . . .
C44 C 0.4567(18) 0.2965(16) 0.4535(10) 0.0827 1.0000 Uani . . . . . .
C45 C 0.1455(19) 0.4900(17) 0.4839(11) 0.0949 1.0000 Uani . . . . . .
C51 C 0.5131(18) 0.6413(13) 0.3163(10) 0.0744 1.0000 Uani . . . . . .
C52 C 0.4839(19) 0.7303(14) 0.3408(11) 0.0843 1.0000 Uani . . . . . .
C53 C 0.372(2) 0.7017(14) 0.3498(11) 0.0907 1.0000 Uani . . . . . .
C54 C 0.627(2) 0.6320(16) 0.3001(12) 0.0973 1.0000 Uani . . . . . .
C55 C 0.293(2) 0.7624(16) 0.3753(13) 0.1109 1.0000 Uani . . . . . .
C61 C 0.123(2) 0.3368(15) 0.1708(13) 0.0931 1.0000 Uani . . . . . .
C62 C 0.014(2) 0.3598(19) 0.1670(15) 0.1057 1.0000 Uani . . . . . .
C63 C 0.035(2) 0.4353(17) 0.2270(15) 0.0994 1.0000 Uani . . . . . .
C64 C 0.1513(19) 0.2604(17) 0.1198(13) 0.1058 1.0000 Uani . . . . . .
C65 C -0.049(2) 0.4855(19) 0.2476(15) 0.1209 1.0000 Uani . . . . . .
C71 C 0.677(5) 0.174(4) 0.049(2) 0.2490 1.0000 Uani . . . . . .
C81 C 0.365(2) 0.5142(17) 0.1044(14) 0.1132 1.0000 Uani . . . . . .
H121 H 0.8357 -0.1395 0.5362 0.0611 1.0000 Uiso . . . . . .
H141 H 0.6907 -0.0196 0.5461 0.1220 1.0000 Uiso . . . . . .
H142 H 0.6832 0.0507 0.4918 0.1220 1.0000 Uiso . . . . . .
H143 H 0.5894 -0.0572 0.4693 0.1221 1.0000 Uiso . . . . . .
H151 H 0.9927 -0.2272 0.4901 0.1220 1.0000 Uiso . . . . . .
H152 H 1.0539 -0.1650 0.4428 0.1220 1.0000 Uiso . . . . . .
H153 H 0.9458 -0.2646 0.4042 0.1220 1.0000 Uiso . . . . . .
H221 H 0.5829 -0.2798 0.1025 0.0820 1.0000 Uiso . . . . . .
H241 H 0.4395 -0.1494 0.1031 0.1470 1.0000 Uiso . . . . . .
H242 H 0.4325 -0.1266 0.1837 0.1470 1.0000 Uiso . . . . . .
H243 H 0.5087 -0.0420 0.1567 0.1470 1.0000 Uiso . . . . . .
H251 H 0.7778 -0.3520 0.1361 0.1360 1.0000 Uiso . . . . . .
H252 H 0.8188 -0.3385 0.2216 0.1360 1.0000 Uiso . . . . . .
H253 H 0.8971 -0.2676 0.1861 0.1360 1.0000 Uiso . . . . . .
H321 H 1.1527 0.1832 0.3062 0.0730 1.0000 Uiso . . . . . .
H341 H 1.0159 0.3130 0.3225 0.1030 1.0000 Uiso . . . . . .
H342 H 0.9453 0.2834 0.3775 0.1030 1.0000 Uiso . . . . . .
H343 H 0.8752 0.2556 0.2933 0.1030 1.0000 Uiso . . . . . .
H351 H 1.2271 0.0152 0.2910 0.1430 1.0000 Uiso . . . . . .
H352 H 1.1648 -0.0603 0.3300 0.1430 1.0000 Uiso . . . . . .
H353 H 1.1108 -0.0748 0.2452 0.1430 1.0000 Uiso . . . . . .
H421 H 0.2932 0.3610 0.5300 0.0740 1.0000 Uiso . . . . . .
H441 H 0.4558 0.2671 0.4954 0.0860 1.0000 Uiso . . . . . .
H442 H 0.5372 0.3353 0.4599 0.0859 1.0000 Uiso . . . . . .
H443 H 0.4308 0.2400 0.4101 0.0860 1.0000 Uiso . . . . . .
H451 H 0.1231 0.4617 0.5225 0.0840 1.0000 Uiso . . . . . .
H452 H 0.1792 0.5634 0.5045 0.0840 1.0000 Uiso . . . . . .
H453 H 0.0709 0.4788 0.4443 0.0841 1.0000 Uiso . . . . . .
H521 H 0.5302 0.7970 0.3469 0.0631 1.0000 Uiso . . . . . .
H541 H 0.6860 0.6953 0.3087 0.0870 1.0000 Uiso . . . . . .
H542 H 0.6662 0.5901 0.3288 0.0870 1.0000 Uiso . . . . . .
H543 H 0.6069 0.5958 0.2481 0.0870 1.0000 Uiso . . . . . .
H551 H 0.3296 0.8332 0.3817 0.1180 1.0000 Uiso . . . . . .
H552 H 0.2818 0.7504 0.4205 0.1180 1.0000 Uiso . . . . . .
H553 H 0.2126 0.7419 0.3383 0.1180 1.0000 Uiso . . . . . .
H621 H -0.0589 0.3311 0.1273 0.0811 1.0000 Uiso . . . . . .
H641 H 0.0812 0.2254 0.0777 0.1160 1.0000 Uiso . . . . . .
H642 H 0.2182 0.2919 0.1029 0.1160 1.0000 Uiso . . . . . .
H643 H 0.1778 0.2095 0.1439 0.1160 1.0000 Uiso . . . . . .
H651 H -0.1286 0.4678 0.2108 0.1290 1.0000 Uiso . . . . . .
H652 H -0.0169 0.5605 0.2593 0.1290 1.0000 Uiso . . . . . .
H653 H -0.0666 0.4726 0.2934 0.1290 1.0000 Uiso . . . . . .
H811 H 0.3065 0.5326 0.0679 0.1150 1.0000 Uiso . . . . . .
H812 H 0.4129 0.5802 0.1426 0.1150 1.0000 Uiso . . . . . .
H813 H 0.3167 0.4760 0.1310 0.1150 1.0000 Uiso . . . . . .
H1 H 0.9545 -0.1516 0.3120 0.0595 1.0000 Uiso . . . . . .
H2 H 0.1721 0.5677 0.3683 0.0601 1.0000 Uiso . . . . . .
H711 H 0.7162 0.1593 0.0125 0.2754 1.0000 Uiso . . . . . .
H712 H 0.7312 0.1740 0.0958 0.2754 1.0000 Uiso . . . . . .
H713 H 0.6023 0.1239 0.0383 0.2754 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.33(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B2 . N42 . 1.53(3) yes
B2 . N52 . 1.55(3) yes
B2 . N62 . 1.52(3) yes
B2 . H2 . 1.099 no
B1 . N12 . 1.59(3) yes
B1 . N22 . 1.53(3) yes
B1 . N32 . 1.52(2) yes
B1 . H1 . 1.094 no
N11 . N12 . 1.39(2) yes
N11 . W1 . 2.275(17) yes
N11 . C11 . 1.30(2) yes
N12 . C13 . 1.35(2) yes
N21 . N22 . 1.38(2) yes
N21 . W1 . 2.209(15) yes
N21 . C21 . 1.33(2) yes
N22 . C23 . 1.34(3) yes
N31 . N32 . 1.333(19) yes
N31 . W1 . 2.185(16) yes
N31 . C31 . 1.40(2) yes
N32 . C33 . 1.37(2) yes
N41 . N42 . 1.374(19) yes
N41 . W2 . 2.236(17) yes
N41 . C41 . 1.39(2) yes
N42 . C43 . 1.34(2) yes
N51 . N52 . 1.38(2) yes
N51 . W2 . 2.208(14) yes
N51 . C51 . 1.32(2) yes
N52 . C53 . 1.38(2) yes
N61 . N62 . 1.39(2) yes
N61 . W2 . 2.206(17) yes
N61 . C61 . 1.38(2) yes
N62 . C63 . 1.36(2) yes
O9 . C9 . 1.178(19) yes
O7 . C7 . 1.24(3) yes
O8 . C8 . 1.215(17) yes
O10 . C10 . 1.25(3) yes
Se1 . C4 . 1.91(2) yes
Se1 . C71 . 1.91(5) yes
Se2 . C5 . 1.916(17) yes
Se2 . C81 . 1.85(3) yes
W1 . C1 . 1.72(3) yes
W1 . C7 . 1.90(3) yes
W1 . C8 . 1.878(16) yes
W2 . C6 . 1.77(2) yes
W2 . C9 . 1.970(17) yes
W2 . C10 . 1.89(3) yes
C1 . C2 . 1.49(3) yes
C2 . C3 . 1.19(3) yes
C3 . C4 . 1.46(3) yes
C4 . C5 . 1.35(3) yes
C5 . C6 . 1.48(3) yes
C11 . C12 . 1.35(3) yes
C11 . C14 . 1.47(3) yes
C12 . C13 . 1.35(3) yes
C12 . H121 . 0.951 no
C13 . C15 . 1.43(3) yes
C14 . H141 . 0.951 no
C14 . H142 . 0.947 no
C14 . H143 . 0.993 no
C15 . H151 . 0.963 no
C15 . H152 . 0.988 no
C15 . H153 . 0.975 no
C21 . C22 . 1.38(3) yes
C21 . C24 . 1.44(3) yes
C22 . C23 . 1.35(3) yes
C22 . H221 . 0.937 no
C23 . C25 . 1.49(3) yes
C24 . H241 . 0.953 no
C24 . H242 . 0.997 no
C24 . H243 . 0.985 no
C25 . H251 . 0.970 no
C25 . H252 . 0.959 no
C25 . H253 . 0.968 no
C31 . C32 . 1.39(3) yes
C31 . C34 . 1.45(3) yes
C32 . C33 . 1.31(3) yes
C32 . H321 . 0.948 no
C33 . C35 . 1.47(3) yes
C34 . H341 . 0.956 no
C34 . H342 . 0.963 no
C34 . H343 . 0.962 no
C35 . H351 . 0.958 no
C35 . H352 . 0.981 no
C35 . H353 . 0.947 no
C41 . C42 . 1.34(3) yes
C41 . C44 . 1.51(2) yes
C42 . C43 . 1.34(3) yes
C42 . H421 . 0.936 no
C43 . C45 . 1.48(3) yes
C44 . H441 . 0.975 no
C44 . H442 . 0.942 no
C44 . H443 . 0.972 no
C45 . H451 . 0.972 no
C45 . H452 . 0.977 no
C45 . H453 . 0.967 no
C51 . C52 . 1.39(3) yes
C51 . C54 . 1.47(3) yes
C52 . C53 . 1.35(3) yes
C52 . H521 . 0.937 no
C53 . C55 . 1.49(3) yes
C54 . H541 . 0.951 no
C54 . H542 . 0.984 no
C54 . H543 . 0.986 no
C55 . H551 . 0.957 no
C55 . H552 . 0.957 no
C55 . H553 . 0.971 no
C61 . C62 . 1.37(3) yes
C61 . C64 . 1.47(3) yes
C62 . C63 . 1.35(3) yes
C62 . H621 . 0.940 no
C63 . C65 . 1.41(3) yes
C64 . H641 . 0.958 no
C64 . H642 . 0.971 no
C64 . H643 . 0.980 no
C65 . H651 . 0.967 no
C65 . H652 . 0.990 no
C65 . H653 . 1.000 no
C71 . H711 . 0.957 no
C71 . H712 . 0.962 no
C71 . H713 . 0.943 no
C81 . H811 . 0.966 no
C81 . H812 . 1.013 no
C81 . H813 . 0.992 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N42 . B2 . N52 . 110.9(17) yes
N42 . B2 . N62 . 110.5(17) yes
N52 . B2 . N62 . 108.6(18) yes
N42 . B2 . H2 . 109.4 no
N52 . B2 . H2 . 107.3 no
N62 . B2 . H2 . 110.2 no
N12 . B1 . N22 . 109.4(15) yes
N12 . B1 . N32 . 108.6(17) yes
N22 . B1 . N32 . 110.5(17) yes
N12 . B1 . H1 . 108.5 no
N22 . B1 . H1 . 110.3 no
N32 . B1 . H1 . 109.4 no
N12 . N11 . W1 . 117.0(13) yes
N12 . N11 . C11 . 105.1(17) yes
W1 . N11 . C11 . 137.6(15) yes
B1 . N12 . N11 . 120.3(15) yes
B1 . N12 . C13 . 130.4(19) yes
N11 . N12 . C13 . 109.1(18) yes
N22 . N21 . W1 . 121.8(12) yes
N22 . N21 . C21 . 106.5(16) yes
W1 . N21 . C21 . 131.6(13) yes
N21 . N22 . B1 . 117.7(16) yes
N21 . N22 . C23 . 109.2(18) yes
B1 . N22 . C23 . 133.1(19) yes
N32 . N31 . W1 . 122.6(11) yes
N32 . N31 . C31 . 106.8(16) yes
W1 . N31 . C31 . 130.3(13) yes
B1 . N32 . N31 . 119.4(15) yes
B1 . N32 . C33 . 129.2(18) yes
N31 . N32 . C33 . 111.4(16) yes
N42 . N41 . W2 . 121.1(11) yes
N42 . N41 . C41 . 102.1(15) yes
W2 . N41 . C41 . 136.3(13) yes
B2 . N42 . N41 . 118.6(16) yes
B2 . N42 . C43 . 130.0(17) yes
N41 . N42 . C43 . 111.4(16) yes
N52 . N51 . W2 . 120.4(11) yes
N52 . N51 . C51 . 105.9(15) yes
W2 . N51 . C51 . 133.5(14) yes
B2 . N52 . N51 . 119.5(15) yes
B2 . N52 . C53 . 131.5(18) yes
N51 . N52 . C53 . 109.0(16) yes
N62 . N61 . W2 . 123.6(13) yes
N62 . N61 . C61 . 104.5(17) yes
W2 . N61 . C61 . 131.9(15) yes
N61 . N62 . B2 . 116.2(17) yes
N61 . N62 . C63 . 109.3(20) yes
B2 . N62 . C63 . 135(2) yes
C4 . Se1 . C71 . 98.4(14) yes
C5 . Se2 . C81 . 101.1(9) yes
N21 . W1 . N11 . 81.5(6) yes
N21 . W1 . N31 . 82.9(6) yes
N11 . W1 . N31 . 83.0(6) yes
N21 . W1 . C1 . 100.0(7) yes
N11 . W1 . C1 . 178.4(8) yes
N31 . W1 . C1 . 97.7(7) yes
N21 . W1 . C7 . 174.0(7) yes
N11 . W1 . C7 . 92.5(7) yes
N31 . W1 . C7 . 96.5(7) yes
C1 . W1 . C7 . 86.0(8) yes
N21 . W1 . C8 . 96.3(9) yes
N11 . W1 . C8 . 92.5(8) yes
N31 . W1 . C8 . 175.5(8) yes
C1 . W1 . C8 . 86.8(9) yes
C7 . W1 . C8 . 83.9(10) yes
N41 . W2 . N51 . 80.3(5) yes
N41 . W2 . N61 . 81.8(6) yes
N51 . W2 . N61 . 82.8(6) yes
N41 . W2 . C6 . 176.0(7) yes
N51 . W2 . C6 . 102.0(7) yes
N61 . W2 . C6 . 101.7(7) yes
N41 . W2 . C9 . 92.4(6) yes
N51 . W2 . C9 . 172.6(7) yes
N61 . W2 . C9 . 95.8(6) yes
C6 . W2 . C9 . 85.4(7) yes
N41 . W2 . C10 . 93.7(7) yes
N51 . W2 . C10 . 95.4(7) yes
N61 . W2 . C10 . 175.4(7) yes
C6 . W2 . C10 . 82.8(8) yes
C9 . W2 . C10 . 85.5(8) yes
W1 . C1 . C2 . 176.2(16) yes
C1 . C2 . C3 . 176(2) yes
C2 . C3 . C4 . 175(2) yes
C3 . C4 . Se1 . 115.4(16) yes
C3 . C4 . C5 . 122(2) yes
Se1 . C4 . C5 . 122.0(16) yes
Se2 . C5 . C4 . 117.3(16) yes
Se2 . C5 . C6 . 120.0(14) yes
C4 . C5 . C6 . 122.7(18) yes
C5 . C6 . W2 . 176.7(15) yes
O7 . C7 . W1 . 175.2(19) yes
O8 . C8 . W1 . 178(2) yes
W2 . C9 . O9 . 175.7(16) yes
O10 . C10 . W2 . 174.9(18) yes
N11 . C11 . C12 . 112(2) yes
N11 . C11 . C14 . 119.9(19) yes
C12 . C11 . C14 . 128(2) yes
C11 . C12 . C13 . 107.2(19) yes
C11 . C12 . H121 . 126.8 no
C13 . C12 . H121 . 126.0 no
C12 . C13 . N12 . 106.7(19) yes
C12 . C13 . C15 . 129(2) yes
N12 . C13 . C15 . 124(2) yes
C11 . C14 . H141 . 110.3 no
C11 . C14 . H142 . 112.0 no
H141 . C14 . H142 . 110.8 no
C11 . C14 . H143 . 109.0 no
H141 . C14 . H143 . 107.1 no
H142 . C14 . H143 . 107.5 no
C13 . C15 . H151 . 113.3 no
C13 . C15 . H152 . 110.9 no
H151 . C15 . H152 . 106.8 no
C13 . C15 . H153 . 111.8 no
H151 . C15 . H153 . 107.7 no
H152 . C15 . H153 . 105.9 no
N21 . C21 . C22 . 108.9(17) yes
N21 . C21 . C24 . 122.9(20) yes
C22 . C21 . C24 . 128(2) yes
C21 . C22 . C23 . 107.3(18) yes
C21 . C22 . H221 . 127.2 no
C23 . C22 . H221 . 125.5 no
C22 . C23 . N22 . 108.1(20) yes
C22 . C23 . C25 . 130(3) yes
N22 . C23 . C25 . 122(2) yes
C21 . C24 . H241 . 115.0 no
C21 . C24 . H242 . 110.6 no
H241 . C24 . H242 . 106.8 no
C21 . C24 . H243 . 111.5 no
H241 . C24 . H243 . 107.8 no
H242 . C24 . H243 . 104.5 no
C23 . C25 . H251 . 109.6 no
C23 . C25 . H252 . 110.7 no
H251 . C25 . H252 . 108.8 no
C23 . C25 . H253 . 111.1 no
H251 . C25 . H253 . 107.7 no
H252 . C25 . H253 . 108.9 no
N31 . C31 . C32 . 104.2(18) yes
N31 . C31 . C34 . 122.3(18) yes
C32 . C31 . C34 . 133.5(19) yes
C31 . C32 . C33 . 112.1(19) yes
C31 . C32 . H321 . 121.7 no
C33 . C32 . H321 . 126.1 no
N32 . C33 . C32 . 105.5(18) yes
N32 . C33 . C35 . 123(2) yes
C32 . C33 . C35 . 131(2) yes
C31 . C34 . H341 . 109.7 no
C31 . C34 . H342 . 109.7 no
H341 . C34 . H342 . 109.4 no
C31 . C34 . H343 . 109.7 no
H341 . C34 . H343 . 109.6 no
H342 . C34 . H343 . 108.8 no
C33 . C35 . H351 . 110.6 no
C33 . C35 . H352 . 108.7 no
H351 . C35 . H352 . 107.4 no
C33 . C35 . H353 . 111.4 no
H351 . C35 . H353 . 110.3 no
H352 . C35 . H353 . 108.4 no
N41 . C41 . C42 . 111.0(17) yes
N41 . C41 . C44 . 118.7(18) yes
C42 . C41 . C44 . 130.3(18) yes
C41 . C42 . C43 . 107.9(18) yes
C41 . C42 . H421 . 126.0 no
C43 . C42 . H421 . 126.0 no
N42 . C43 . C42 . 107.6(18) yes
N42 . C43 . C45 . 122.5(19) yes
C42 . C43 . C45 . 130(2) yes
C41 . C44 . H441 . 109.6 no
C41 . C44 . H442 . 112.1 no
H441 . C44 . H442 . 109.6 no
C41 . C44 . H443 . 109.1 no
H441 . C44 . H443 . 106.8 no
H442 . C44 . H443 . 109.6 no
C43 . C45 . H451 . 110.7 no
C43 . C45 . H452 . 110.8 no
H451 . C45 . H452 . 106.8 no
C43 . C45 . H453 . 112.8 no
H451 . C45 . H453 . 108.0 no
H452 . C45 . H453 . 107.4 no
N51 . C51 . C52 . 110.8(18) yes
N51 . C51 . C54 . 121.3(18) yes
C52 . C51 . C54 . 127.4(18) yes
C51 . C52 . C53 . 106.5(17) yes
C51 . C52 . H521 . 127.0 no
C53 . C52 . H521 . 126.4 no
N52 . C53 . C52 . 107(2) yes
N52 . C53 . C55 . 121(2) yes
C52 . C53 . C55 . 131.5(19) yes
C51 . C54 . H541 . 114.2 no
C51 . C54 . H542 . 111.3 no
H541 . C54 . H542 . 108.2 no
C51 . C54 . H543 . 109.4 no
H541 . C54 . H543 . 107.8 no
H542 . C54 . H543 . 105.5 no
C53 . C55 . H551 . 109.8 no
C53 . C55 . H552 . 110.5 no
H551 . C55 . H552 . 110.0 no
C53 . C55 . H553 . 109.0 no
H551 . C55 . H553 . 108.9 no
H552 . C55 . H553 . 108.6 no
N61 . C61 . C62 . 110(2) yes
N61 . C61 . C64 . 120(2) yes
C62 . C61 . C64 . 130(2) yes
C61 . C62 . C63 . 107(2) yes
C61 . C62 . H621 . 125.0 no
C63 . C62 . H621 . 127.7 no
N62 . C63 . C62 . 109(2) yes
N62 . C63 . C65 . 123(2) yes
C62 . C63 . C65 . 129(2) yes
C61 . C64 . H641 . 111.5 no
C61 . C64 . H642 . 110.8 no
H641 . C64 . H642 . 108.5 no
C61 . C64 . H643 . 111.1 no
H641 . C64 . H643 . 107.9 no
H642 . C64 . H643 . 106.9 no
C63 . C65 . H651 . 114.5 no
C63 . C65 . H652 . 112.3 no
H651 . C65 . H652 . 106.3 no
C63 . C65 . H653 . 113.4 no
H651 . C65 . H653 . 105.6 no
H652 . C65 . H653 . 103.8 no
Se1 . C71 . H711 . 110.0 no
Se1 . C71 . H712 . 109.7 no
H711 . C71 . H712 . 107.9 no
Se1 . C71 . H713 . 110.7 no
H711 . C71 . H713 . 109.4 no
H712 . C71 . H713 . 109.1 no
Se2 . C81 . H811 . 115.5 no
Se2 . C81 . H812 . 112.6 no
H811 . C81 . H812 . 105.0 no
Se2 . C81 . H813 . 113.4 no
H811 . C81 . H813 . 106.3 no
H812 . C81 . H813 . 102.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 . H351 . O8 1_655 131.4(13) 0.958 2.555 3.27(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 28/08/14 at 17:27:02
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 28/08/14 at 17:27:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
DIST 1.2, 0.03 = C(8) TO O(8) 
DIST 1.93, 0.02 = W(1) TO C(8) 
REM 
U(IJ) 0.0, 0.02 = C(8) TO O(8) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 -12 3 x .
2 14 0 x .
3 14 0 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
