# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rn-en-4
_database_code_depnum_ccdc_archive 'CCDC 2482172'
loop_
_audit_author_name
_audit_author_address
'R J Butcher'
;VIT AP University
India
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_rn-en-4             
;
PROBLEM: Short Inter D...A Contact  Se2      ..O6       .       2.67 Ang.  
RESPONSE: Short Se...O and Se...N intermolecular are common for Se containing
heterocycles and can be as short as 2.274 (CSD refcode HIFDOT).
;
_vrf_PLAT971_rn-en-4             
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From Se1             3.42 eA-3  
RESPONSE: The crystal was a thin plate. A face-indexed absorption correction was
applied but there are still residual peaks near the Se atoms (top four peaks in
difference Fourier).
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H70 N2 O6 Se2'
_chemical_formula_sum            'C62 H70 N2 O6 Se2'
_chemical_formula_weight         1097.12

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'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   12.29912(15)
_cell_length_b                   21.6544(3)
_cell_length_c                   42.9575(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11440.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42989
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      71.3770

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    2.013
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            112396
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         4.083
_diffrn_reflns_theta_max         71.655
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11015
_reflns_number_gt                9610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.91a 64-bit (release 2'
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²+140.4806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11015
_refine_ls_number_parameters     726
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.1008
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2768
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73387(7) 0.45277(4) 0.73584(2) 0.0392(2) Uani 1 1 d . . . . .
Se2 Se 0.97810(6) 0.23621(4) 0.74004(2) 0.0339(2) Uani 1 1 d . . . . .
O1 O 0.5898(4) 0.5204(2) 0.68717(11) 0.0335(11) Uani 1 1 d . . . . .
O2 O 0.5681(5) 0.4041(2) 0.66003(12) 0.0401(12) Uani 1 1 d . . . . .
H2 H 0.557463 0.437792 0.669224 0.060 Uiso 1 1 calc R U . . .
O3 O 0.7970(4) 0.3501(2) 0.65645(11) 0.0338(11) Uani 1 1 d . . . . .
O4 O 0.8046(4) 0.4776(2) 0.66706(12) 0.0371(11) Uani 1 1 d . . . . .
H4 H 0.818676 0.439878 0.664937 0.056 Uiso 1 1 calc R U . . .
O5 O 0.4682(4) 0.4233(3) 0.78549(13) 0.0460(13) Uani 1 1 d . . . . .
O6 O 0.6601(4) 0.2182(2) 0.72719(12) 0.0385(12) Uani 1 1 d . . . . .
N1 N 0.5898(5) 0.4612(3) 0.75021(16) 0.0400(14) Uani 1 1 d . . . . .
N2 N 0.8378(5) 0.2482(3) 0.72307(14) 0.0343(13) Uani 1 1 d . . . . .
C1 C 0.5837(6) 0.5569(3) 0.66032(17) 0.0326(15) Uani 1 1 d . . . . .
C2 C 0.6677(6) 0.5970(3) 0.65254(17) 0.0322(15) Uani 1 1 d . . . . .
C3 C 0.6568(6) 0.6305(3) 0.62497(18) 0.0374(16) Uani 1 1 d . . . . .
H3 H 0.711906 0.659447 0.619713 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5691(7) 0.6236(3) 0.60484(19) 0.0402(17) Uani 1 1 d . . . . .
C5 C 0.4891(6) 0.5819(3) 0.61345(18) 0.0385(17) Uani 1 1 d . . . . .
H5 H 0.428455 0.576412 0.600019 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4934(6) 0.5477(3) 0.64095(18) 0.0355(16) Uani 1 1 d . . . . .
C7 C 0.5621(7) 0.6617(4) 0.5746(2) 0.052(2) Uani 1 1 d D . . . .
C8 C 0.673(3) 0.687(4) 0.5642(14) 0.094(17) Uani 0.54(13) 1 d D U P A 1
H8A H 0.668936 0.698575 0.542203 0.140 Uiso 0.54(13) 1 calc R U P A 1
H8B H 0.728026 0.654401 0.566816 0.140 Uiso 0.54(13) 1 calc R U P A 1
H8C H 0.692024 0.722596 0.576808 0.140 Uiso 0.54(13) 1 calc R U P A 1
C9 C 0.487(6) 0.716(2) 0.5823(15) 0.116(18) Uani 0.54(13) 1 d D U P A 1
H9A H 0.485868 0.744795 0.564739 0.174 Uiso 0.54(13) 1 calc R U P A 1
H9B H 0.513407 0.736987 0.600936 0.174 Uiso 0.54(13) 1 calc R U P A 1
H9C H 0.413176 0.700330 0.586007 0.174 Uiso 0.54(13) 1 calc R U P A 1
C10 C 0.513(5) 0.624(3) 0.5481(11) 0.061(9) Uani 0.54(13) 1 d D U P A 1
H10A H 0.503453 0.650360 0.529796 0.091 Uiso 0.54(13) 1 calc R U P A 1
H10B H 0.442659 0.607329 0.554583 0.091 Uiso 0.54(13) 1 calc R U P A 1
H10C H 0.562239 0.589747 0.542872 0.091 Uiso 0.54(13) 1 calc R U P A 1
C8A C 0.676(2) 0.669(3) 0.5600(13) 0.057(11) Uani 0.46(13) 1 d D U P A 2
H8AA H 0.670029 0.691385 0.540389 0.085 Uiso 0.46(13) 1 calc R U P A 2
H8AB H 0.706306 0.627493 0.555968 0.085 Uiso 0.46(13) 1 calc R U P A 2
H8AC H 0.723337 0.691015 0.574373 0.085 Uiso 0.46(13) 1 calc R U P A 2
C9A C 0.517(6) 0.7261(18) 0.5814(17) 0.099(16) Uani 0.46(13) 1 d D U P A 2
H9AA H 0.504485 0.747935 0.561692 0.148 Uiso 0.46(13) 1 calc R U P A 2
H9AB H 0.569322 0.749274 0.593985 0.148 Uiso 0.46(13) 1 calc R U P A 2
H9AC H 0.448197 0.722395 0.592715 0.148 Uiso 0.46(13) 1 calc R U P A 2
C10A C 0.489(5) 0.630(3) 0.5509(12) 0.073(16) Uani 0.46(13) 1 d D U P A 2
H10D H 0.498171 0.648612 0.530429 0.109 Uiso 0.46(13) 1 calc R U P A 2
H10E H 0.412494 0.633678 0.557437 0.109 Uiso 0.46(13) 1 calc R U P A 2
H10F H 0.507689 0.585659 0.549752 0.109 Uiso 0.46(13) 1 calc R U P A 2
C11 C 0.4057(6) 0.5004(3) 0.64810(18) 0.0375(16) Uani 1 1 d . . . . .
H11A H 0.333428 0.518925 0.644096 0.045 Uiso 1 1 calc R U . . .
H11B H 0.409287 0.489164 0.670412 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4184(6) 0.4425(3) 0.62846(17) 0.0328(15) Uani 1 1 d . . . . .
C13 C 0.3518(6) 0.4337(3) 0.60274(17) 0.0377(16) Uani 1 1 d . . . . .
H13 H 0.296768 0.463219 0.598394 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3633(6) 0.3824(3) 0.58291(18) 0.0375(16) Uani 1 1 d . . . . .
C15 C 0.4449(6) 0.3405(3) 0.59033(18) 0.0380(16) Uani 1 1 d . . . . .
H15 H 0.453745 0.304982 0.577570 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5144(6) 0.3482(3) 0.61571(17) 0.0342(15) Uani 1 1 d . . . . .
C17 C 0.4991(6) 0.3996(3) 0.63508(17) 0.0348(15) Uani 1 1 d . . . . .
C18 C 0.2907(7) 0.3744(3) 0.55420(18) 0.0453(19) Uani 1 1 d D . . . .
C19 C 0.3176(14) 0.4272(6) 0.5317(3) 0.060(5) Uani 0.574(14) 1 d D U P B 1
H19A H 0.272343 0.423487 0.513022 0.090 Uiso 0.574(14) 1 calc R U P B 1
H19B H 0.394469 0.424980 0.525855 0.090 Uiso 0.574(14) 1 calc R U P B 1
H19C H 0.303027 0.466861 0.541877 0.090 Uiso 0.574(14) 1 calc R U P B 1
C20 C 0.1737(11) 0.3762(8) 0.5637(4) 0.063(5) Uani 0.574(14) 1 d D U P B 1
H20A H 0.127509 0.374179 0.545181 0.095 Uiso 0.574(14) 1 calc R U P B 1
H20B H 0.159044 0.414598 0.575034 0.095 Uiso 0.574(14) 1 calc R U P B 1
H20C H 0.157901 0.340830 0.577267 0.095 Uiso 0.574(14) 1 calc R U P B 1
C21 C 0.3146(14) 0.3132(6) 0.5368(3) 0.056(5) Uani 0.574(14) 1 d D U P B 1
H21A H 0.259965 0.306938 0.520441 0.084 Uiso 0.574(14) 1 calc R U P B 1
H21B H 0.311770 0.278648 0.551497 0.084 Uiso 0.574(14) 1 calc R U P B 1
H21C H 0.387021 0.315176 0.527318 0.084 Uiso 0.574(14) 1 calc R U P B 1
C19A C 0.2134(17) 0.4302(8) 0.5481(5) 0.057(6) Uani 0.426(14) 1 d D U P B 2
H19D H 0.169933 0.422145 0.529394 0.085 Uiso 0.426(14) 1 calc R U P B 2
H19E H 0.256740 0.467699 0.544977 0.085 Uiso 0.426(14) 1 calc R U P B 2
H19F H 0.165092 0.435818 0.565978 0.085 Uiso 0.426(14) 1 calc R U P B 2
C20A C 0.2169(17) 0.3180(8) 0.5597(6) 0.069(7) Uani 0.426(14) 1 d D U P B 2
H20D H 0.167077 0.313334 0.542033 0.104 Uiso 0.426(14) 1 calc R U P B 2
H20E H 0.174997 0.324018 0.578825 0.104 Uiso 0.426(14) 1 calc R U P B 2
H20F H 0.261813 0.280829 0.561620 0.104 Uiso 0.426(14) 1 calc R U P B 2
C21A C 0.3595(18) 0.3643(13) 0.5255(4) 0.080(9) Uani 0.426(14) 1 d D U P B 2
H21D H 0.312548 0.353067 0.507996 0.120 Uiso 0.426(14) 1 calc R U P B 2
H21E H 0.411569 0.330970 0.529444 0.120 Uiso 0.426(14) 1 calc R U P B 2
H21F H 0.398948 0.402384 0.520562 0.120 Uiso 0.426(14) 1 calc R U P B 2
C22 C 0.6112(7) 0.3067(3) 0.62103(19) 0.0408(18) Uani 1 1 d . . . . .
H22A H 0.597116 0.265676 0.611736 0.049 Uiso 1 1 calc R U . . .
H22B H 0.622796 0.301116 0.643665 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7130(6) 0.3348(3) 0.60640(18) 0.0348(16) Uani 1 1 d . . . . .
C24 C 0.7166(7) 0.3449(3) 0.57470(18) 0.0389(17) Uani 1 1 d . . . . .
H24 H 0.659429 0.328951 0.562195 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8002(7) 0.3774(4) 0.56021(18) 0.0426(18) Uani 1 1 d . . . . .
C26 C 0.8853(6) 0.3981(3) 0.57907(18) 0.0351(15) Uani 1 1 d . . . . .
H26 H 0.944380 0.419348 0.569697 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8864(6) 0.3888(3) 0.61085(17) 0.0316(15) Uani 1 1 d . . . . .
C28 C 0.7996(6) 0.3551(3) 0.62429(16) 0.0313(14) Uani 1 1 d . . . . .
C29 C 0.7951(9) 0.3903(4) 0.5250(2) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.6909(10) 0.4289(6) 0.5184(3) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.685583 0.437141 0.495990 0.110 Uiso 1 1 calc R U . . .
H30B H 0.694869 0.468140 0.529703 0.110 Uiso 1 1 calc R U . . .
H30C H 0.626729 0.405812 0.525221 0.110 Uiso 1 1 calc R U . . .
C31 C 0.7849(13) 0.3303(5) 0.5072(2) 0.087(4) Uani 1 1 d . . . . .
H31A H 0.778605 0.339214 0.484875 0.130 Uiso 1 1 calc R U . . .
H31B H 0.720007 0.308047 0.514193 0.130 Uiso 1 1 calc R U . . .
H31C H 0.849483 0.304841 0.510871 0.130 Uiso 1 1 calc R U . . .
C32 C 0.8920(10) 0.4282(6) 0.5134(2) 0.077(3) Uani 1 1 d . . . . .
H32A H 0.882454 0.437286 0.491188 0.116 Uiso 1 1 calc R U . . .
H32B H 0.959137 0.404535 0.516353 0.116 Uiso 1 1 calc R U . . .
H32C H 0.896392 0.466919 0.525082 0.116 Uiso 1 1 calc R U . . .
C33 C 0.9751(6) 0.4168(3) 0.63093(17) 0.0340(15) Uani 1 1 d . . . . .
H33A H 0.971929 0.398426 0.652010 0.041 Uiso 1 1 calc R U . . .
H33B H 1.046960 0.406925 0.621844 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9630(6) 0.4862(3) 0.63344(16) 0.0304(14) Uani 1 1 d . . . . .
C35 C 1.0316(6) 0.5255(3) 0.61718(17) 0.0341(15) Uani 1 1 d . . . . .
H35 H 1.088665 0.508049 0.605141 0.041 Uiso 1 1 calc R U . . .
C36 C 1.0205(6) 0.5895(3) 0.61775(17) 0.0349(15) Uani 1 1 d . . . . .
C37 C 0.9360(6) 0.6131(3) 0.63604(17) 0.0341(15) Uani 1 1 d . . . . .
H37 H 0.926874 0.656586 0.637063 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8651(6) 0.5761(3) 0.65273(16) 0.0321(15) Uani 1 1 d . . . . .
C39 C 0.8790(5) 0.5116(3) 0.65106(17) 0.0324(15) Uani 1 1 d . . . . .
C40 C 1.0928(6) 0.6330(4) 0.59879(19) 0.0398(17) Uani 1 1 d . . . . .
C41 C 1.1874(7) 0.5989(4) 0.5836(2) 0.055(2) Uani 1 1 d . . . . .
H41A H 1.232959 0.628432 0.572303 0.082 Uiso 1 1 calc R U . . .
H41B H 1.159130 0.567906 0.569116 0.082 Uiso 1 1 calc R U . . .
H41C H 1.230816 0.578472 0.599747 0.082 Uiso 1 1 calc R U . . .
C42 C 1.1383(8) 0.6841(4) 0.6198(2) 0.053(2) Uani 1 1 d . . . . .
H42A H 1.178838 0.713874 0.607103 0.079 Uiso 1 1 calc R U . . .
H42B H 1.186931 0.665920 0.635354 0.079 Uiso 1 1 calc R U . . .
H42C H 1.078191 0.705254 0.630310 0.079 Uiso 1 1 calc R U . . .
C43 C 1.0219(7) 0.6617(4) 0.5727(2) 0.0469(19) Uani 1 1 d . . . . .
H43A H 1.066351 0.689809 0.560129 0.070 Uiso 1 1 calc R U . . .
H43B H 0.961589 0.684773 0.582078 0.070 Uiso 1 1 calc R U . . .
H43C H 0.992841 0.628845 0.559429 0.070 Uiso 1 1 calc R U . . .
C44 C 0.7716(5) 0.6023(3) 0.67116(17) 0.0309(14) Uani 1 1 d . . . . .
H44A H 0.786019 0.646156 0.676102 0.037 Uiso 1 1 calc R U . . .
H44B H 0.763951 0.579413 0.691002 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5518(7) 0.5502(4) 0.71498(18) 0.0411(17) Uani 1 1 d . . . . .
H45A H 0.494148 0.580338 0.709750 0.049 Uiso 1 1 calc R U . . .
H45B H 0.612401 0.572692 0.725078 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5078(6) 0.5021(4) 0.73671(18) 0.0408(17) Uani 1 1 d . . . . .
H46A H 0.468731 0.523113 0.753837 0.049 Uiso 1 1 calc R U . . .
H46B H 0.454267 0.476611 0.725272 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5621(7) 0.4245(4) 0.77471(18) 0.0410(17) Uani 1 1 d . . . . .
C48 C 0.6541(7) 0.3884(4) 0.78579(18) 0.0411(17) Uani 1 1 d . . . . .
C49 C 0.6517(8) 0.3456(4) 0.8103(2) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.585431 0.337281 0.820841 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7456(9) 0.3159(5) 0.8190(2) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.744248 0.287884 0.835962 0.069 Uiso 1 1 calc R U . . .
C51 C 0.8424(8) 0.3263(4) 0.80317(19) 0.051(2) Uani 1 1 d . . . . .
H51 H 0.906427 0.305387 0.809654 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8476(7) 0.3664(4) 0.77829(19) 0.0442(18) Uani 1 1 d . . . . .
H52 H 0.913637 0.372710 0.767259 0.053 Uiso 1 1 calc R U . . .
C53 C 0.7525(7) 0.3974(4) 0.76983(18) 0.0386(16) Uani 1 1 d . . . . .
C54 C 0.8294(6) 0.2928(3) 0.66979(17) 0.0348(15) Uani 1 1 d . . . . .
H54A H 0.906250 0.283531 0.664778 0.042 Uiso 1 1 calc R U . . .
H54B H 0.783121 0.258644 0.662145 0.042 Uiso 1 1 calc R U . . .
C55 C 0.8147(6) 0.3021(3) 0.70397(17) 0.0357(16) Uani 1 1 d . . . . .
H55A H 0.862614 0.336283 0.710741 0.043 Uiso 1 1 calc R U . . .
H55B H 0.738685 0.315060 0.707828 0.043 Uiso 1 1 calc R U . . .
C56 C 0.7569(6) 0.2133(3) 0.73523(15) 0.0327(15) Uani 1 1 d . . . . .
C57 C 0.8006(6) 0.1697(3) 0.75842(16) 0.0302(14) Uani 1 1 d . . . . .
C58 C 0.7385(6) 0.1248(4) 0.77303(18) 0.0410(17) Uani 1 1 d . . . . .
H58 H 0.663164 0.121018 0.768581 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7875(7) 0.0857(4) 0.79409(19) 0.0457(19) Uani 1 1 d . . . . .
H59 H 0.745794 0.054692 0.804188 0.055 Uiso 1 1 calc R U . . .
C60 C 0.8978(6) 0.0914(4) 0.80064(18) 0.0404(17) Uani 1 1 d . . . . .
H60 H 0.930028 0.064377 0.815386 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9614(6) 0.1354(3) 0.78627(17) 0.0365(16) Uani 1 1 d . . . . .
H61 H 1.036674 0.138909 0.790877 0.044 Uiso 1 1 calc R U . . .
C62 C 0.9117(6) 0.1745(3) 0.76476(16) 0.0316(15) 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 N1 1.886(7) . ?
Se1 C53 1.903(8) . ?
Se2 N2 1.891(6) . ?
Se2 C62 1.892(7) . ?
O1 C1 1.400(9) . ?
O1 C45 1.436(9) . ?
O2 C17 1.371(9) . ?
O2 H2 0.8400 . ?
O3 C28 1.386(8) . ?
O3 C54 1.424(8) . ?
O4 C39 1.361(8) . ?
O4 H4 0.8400 . ?
O5 C47 1.244(10) . ?
O6 C56 1.244(9) . ?
N1 C47 1.363(10) . ?
N1 C46 1.461(10) . ?
N2 C56 1.354(9) . ?
N2 C55 1.454(9) . ?
C1 C2 1.391(10) . ?
C1 C6 1.402(10) . ?
C2 C3 1.396(10) . ?
C2 C44 1.512(9) . ?
C3 C4 1.391(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(11) . ?
C4 C7 1.542(11) . ?
C5 C6 1.396(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(10) . ?
C7 C10 1.526(17) . ?
C7 C9 1.529(17) . ?
C7 C9A 1.529(19) . ?
C7 C8 1.529(19) . ?
C7 C10A 1.530(18) . ?
C7 C8A 1.539(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.519(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.388(10) . ?
C12 C17 1.389(10) . ?
C13 C14 1.407(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(11) . ?
C14 C18 1.532(11) . ?
C15 C16 1.396(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(10) . ?
C16 C22 1.509(11) . ?
C18 C20 1.497(13) . ?
C18 C21A 1.510(15) . ?
C18 C19 1.532(13) . ?
C18 C20A 1.540(15) . ?
C18 C21 1.552(13) . ?
C18 C19A 1.559(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.528(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.380(11) . ?
C23 C28 1.384(10) . ?
C24 C25 1.393(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(11) . ?
C25 C29 1.537(12) . ?
C26 C27 1.380(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(10) . ?
C27 C33 1.517(10) . ?
C29 C31 1.514(14) . ?
C29 C32 1.531(15) . ?
C29 C30 1.557(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.513(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.388(10) . ?
C34 C39 1.394(10) . ?
C35 C36 1.393(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(10) . ?
C36 C40 1.530(10) . ?
C37 C38 1.384(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(10) . ?
C38 C44 1.507(9) . ?
C40 C41 1.523(11) . ?
C40 C42 1.534(12) . ?
C40 C43 1.551(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.500(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.456(12) . ?
C48 C49 1.401(11) . ?
C48 C53 1.405(11) . ?
C49 C50 1.373(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.397(12) . ?
C52 H52 0.9500 . ?
C54 C55 1.493(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.475(10) . ?
C57 C58 1.386(10) . ?
C57 C62 1.398(10) . ?
C58 C59 1.378(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(10) . ?
C61 H61 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
N1 Se1 C53 85.6(3) . . ?
N2 Se2 C62 85.4(3) . . ?
C1 O1 C45 114.5(5) . . ?
C17 O2 H2 109.5 . . ?
C28 O3 C54 117.5(5) . . ?
C39 O4 H4 109.5 . . ?
C47 N1 C46 119.2(7) . . ?
C47 N1 Se1 115.5(6) . . ?
C46 N1 Se1 125.3(5) . . ?
C56 N2 C55 121.4(6) . . ?
C56 N2 Se2 116.4(5) . . ?
C55 N2 Se2 120.4(5) . . ?
C2 C1 O1 120.7(6) . . ?
C2 C1 C6 122.3(7) . . ?
O1 C1 C6 116.9(6) . . ?
C1 C2 C3 117.2(7) . . ?
C1 C2 C44 123.2(6) . . ?
C3 C2 C44 119.4(7) . . ?
C4 C3 C2 123.1(7) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C7 122.3(7) . . ?
C3 C4 C7 120.6(7) . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 117.2(7) . . ?
C5 C6 C11 120.1(7) . . ?
C1 C6 C11 122.6(7) . . ?
C10 C7 C9 109.5(15) . . ?
C10 C7 C8 108.7(16) . . ?
C9 C7 C8 109.4(16) . . ?
C9A C7 C10A 109.1(16) . . ?
C9A C7 C8A 108.7(16) . . ?
C10A C7 C8A 108.1(15) . . ?
C10 C7 C4 111(3) . . ?
C9 C7 C4 105(3) . . ?
C9A C7 C4 110(3) . . ?
C8 C7 C4 113(3) . . ?
C10A C7 C4 110(3) . . ?
C8A C7 C4 110(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6 C11 C12 111.8(6) . . ?
C6 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C17 119.5(7) . . ?
C13 C12 C11 119.7(7) . . ?
C17 C12 C11 120.8(7) . . ?
C12 C13 C14 122.1(7) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 116.7(7) . . ?
C15 C14 C18 122.1(7) . . ?
C13 C14 C18 121.2(7) . . ?
C14 C15 C16 122.8(7) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 118.5(7) . . ?
C15 C16 C22 122.0(7) . . ?
C17 C16 C22 119.3(7) . . ?
O2 C17 C12 123.7(6) . . ?
O2 C17 C16 115.9(6) . . ?
C12 C17 C16 120.4(7) . . ?
C20 C18 C14 109.7(8) . . ?
C21A C18 C14 110.3(11) . . ?
C20 C18 C19 111.2(10) . . ?
C14 C18 C19 107.3(8) . . ?
C21A C18 C20A 109.8(12) . . ?
C14 C18 C20A 108.1(10) . . ?
C20 C18 C21 109.6(9) . . ?
C14 C18 C21 112.0(8) . . ?
C19 C18 C21 107.0(9) . . ?
C21A C18 C19A 108.4(11) . . ?
C14 C18 C19A 113.8(9) . . ?
C20A C18 C19A 106.3(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C16 C22 C23 110.3(6) . . ?
C16 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C16 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 118.3(7) . . ?
C24 C23 C22 119.7(7) . . ?
C28 C23 C22 121.9(7) . . ?
C23 C24 C25 123.0(7) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 117.1(7) . . ?
C24 C25 C29 120.1(8) . . ?
C26 C25 C29 122.8(8) . . ?
C27 C26 C25 122.3(7) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 118.1(6) . . ?
C26 C27 C33 120.7(6) . . ?
C28 C27 C33 121.1(6) . . ?
C23 C28 O3 120.7(6) . . ?
C23 C28 C27 121.1(7) . . ?
O3 C28 C27 117.6(6) . . ?
C31 C29 C32 111.0(10) . . ?
C31 C29 C25 110.2(8) . . ?
C32 C29 C25 112.8(8) . . ?
C31 C29 C30 107.4(10) . . ?
C32 C29 C30 107.0(9) . . ?
C25 C29 C30 108.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 111.6(6) . . ?
C34 C33 H33A 109.3 . . ?
C27 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C27 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C39 118.8(6) . . ?
C35 C34 C33 120.9(6) . . ?
C39 C34 C33 120.2(6) . . ?
C34 C35 C36 122.8(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 116.5(7) . . ?
C35 C36 C40 123.0(7) . . ?
C37 C36 C40 120.5(7) . . ?
C38 C37 C36 123.2(7) . . ?
C38 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C37 C38 C39 118.1(7) . . ?
C37 C38 C44 122.4(6) . . ?
C39 C38 C44 119.5(6) . . ?
O4 C39 C34 124.0(6) . . ?
O4 C39 C38 115.4(6) . . ?
C34 C39 C38 120.6(7) . . ?
C41 C40 C36 111.9(6) . . ?
C41 C40 C42 108.8(7) . . ?
C36 C40 C42 110.1(7) . . ?
C41 C40 C43 108.4(7) . . ?
C36 C40 C43 107.7(6) . . ?
C42 C40 C43 109.9(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 C2 109.8(6) . . ?
C38 C44 H44A 109.7 . . ?
C2 C44 H44A 109.7 . . ?
C38 C44 H44B 109.7 . . ?
C2 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O1 C45 C46 108.9(6) . . ?
O1 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O1 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
N1 C46 C45 114.8(7) . . ?
N1 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
N1 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
O5 C47 N1 122.1(8) . . ?
O5 C47 C48 126.0(7) . . ?
N1 C47 C48 111.8(7) . . ?
C49 C48 C53 118.5(8) . . ?
C49 C48 C47 125.7(8) . . ?
C53 C48 C47 115.8(7) . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 120.8(8) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 121.4(9) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 117.8(8) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C48 121.8(7) . . ?
C52 C53 Se1 127.1(6) . . ?
C48 C53 Se1 111.0(6) . . ?
O3 C54 C55 104.2(6) . . ?
O3 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
O3 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
N2 C55 C54 115.1(6) . . ?
N2 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
N2 C55 H55B 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O6 C56 N2 123.3(7) . . ?
O6 C56 C57 126.1(7) . . ?
N2 C56 C57 110.6(6) . . ?
C58 C57 C62 120.2(7) . . ?
C58 C57 C56 123.7(7) . . ?
C62 C57 C56 116.1(6) . . ?
C59 C58 C57 119.2(7) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 120.3(7) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 121.7(7) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 117.9(7) . . ?
C60 C61 H61 121.1 . . ?
C62 C61 H61 121.1 . . ?
C61 C62 C57 120.8(7) . . ?
C61 C62 Se2 127.8(6) . . ?
C57 C62 Se2 111.4(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
C53 Se1 N1 C47 -4.2(6) . . . . ?
C53 Se1 N1 C46 177.4(7) . . . . ?
C62 Se2 N2 C56 2.3(5) . . . . ?
C62 Se2 N2 C55 167.6(6) . . . . ?
C45 O1 C1 C2 86.3(8) . . . . ?
C45 O1 C1 C6 -98.0(7) . . . . ?
O1 C1 C2 C3 178.3(6) . . . . ?
C6 C1 C2 C3 2.8(10) . . . . ?
O1 C1 C2 C44 2.7(10) . . . . ?
C6 C1 C2 C44 -172.8(6) . . . . ?
C1 C2 C3 C4 -2.6(11) . . . . ?
C44 C2 C3 C4 173.2(7) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C2 C3 C4 C7 -179.6(7) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C7 C4 C5 C6 -179.1(7) . . . . ?
C4 C5 C6 C1 0.1(11) . . . . ?
C4 C5 C6 C11 -176.8(7) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
O1 C1 C6 C5 -177.3(6) . . . . ?
C2 C1 C6 C11 175.2(7) . . . . ?
O1 C1 C6 C11 -0.4(10) . . . . ?
C5 C4 C7 C10 -38(3) . . . . ?
C3 C4 C7 C10 143(3) . . . . ?
C5 C4 C7 C9 81(3) . . . . ?
C3 C4 C7 C9 -98(3) . . . . ?
C5 C4 C7 C9A 97(3) . . . . ?
C3 C4 C7 C9A -82(3) . . . . ?
C5 C4 C7 C8 -160(3) . . . . ?
C3 C4 C7 C8 21(3) . . . . ?
C5 C4 C7 C10A -24(3) . . . . ?
C3 C4 C7 C10A 157(3) . . . . ?
C5 C4 C7 C8A -143(3) . . . . ?
C3 C4 C7 C8A 38(3) . . . . ?
C5 C6 C11 C12 74.6(9) . . . . ?
C1 C6 C11 C12 -102.2(8) . . . . ?
C6 C11 C12 C13 -101.9(8) . . . . ?
C6 C11 C12 C17 75.1(9) . . . . ?
C17 C12 C13 C14 -0.1(11) . . . . ?
C11 C12 C13 C14 177.0(7) . . . . ?
C12 C13 C14 C15 0.1(11) . . . . ?
C12 C13 C14 C18 -178.5(7) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C18 C14 C15 C16 177.5(7) . . . . ?
C14 C15 C16 C17 2.0(11) . . . . ?
C14 C15 C16 C22 -172.1(7) . . . . ?
C13 C12 C17 O2 -179.5(7) . . . . ?
C11 C12 C17 O2 3.4(11) . . . . ?
C13 C12 C17 C16 1.0(11) . . . . ?
C11 C12 C17 C16 -176.1(7) . . . . ?
C15 C16 C17 O2 178.6(7) . . . . ?
C22 C16 C17 O2 -7.2(10) . . . . ?
C15 C16 C17 C12 -1.9(11) . . . . ?
C22 C16 C17 C12 172.4(7) . . . . ?
C15 C14 C18 C20 126.0(10) . . . . ?
C13 C14 C18 C20 -55.5(11) . . . . ?
C15 C14 C18 C21A -51.4(14) . . . . ?
C13 C14 C18 C21A 127.2(13) . . . . ?
C15 C14 C18 C19 -113.1(10) . . . . ?
C13 C14 C18 C19 65.4(11) . . . . ?
C15 C14 C18 C20A 68.7(13) . . . . ?
C13 C14 C18 C20A -112.7(12) . . . . ?
C15 C14 C18 C21 4.0(12) . . . . ?
C13 C14 C18 C21 -177.4(9) . . . . ?
C15 C14 C18 C19A -173.5(11) . . . . ?
C13 C14 C18 C19A 5.1(13) . . . . ?
C15 C16 C22 C23 93.2(8) . . . . ?
C17 C16 C22 C23 -80.8(8) . . . . ?
C16 C22 C23 C24 -61.4(9) . . . . ?
C16 C22 C23 C28 113.6(7) . . . . ?
C28 C23 C24 C25 -3.6(11) . . . . ?
C22 C23 C24 C25 171.5(7) . . . . ?
C23 C24 C25 C26 2.5(11) . . . . ?
C23 C24 C25 C29 -176.2(7) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C29 C25 C26 C27 176.8(7) . . . . ?
C25 C26 C27 C28 2.2(10) . . . . ?
C25 C26 C27 C33 -174.5(7) . . . . ?
C24 C23 C28 O3 175.4(6) . . . . ?
C22 C23 C28 O3 0.4(10) . . . . ?
C24 C23 C28 C27 4.0(10) . . . . ?
C22 C23 C28 C27 -171.1(6) . . . . ?
C54 O3 C28 C23 84.5(8) . . . . ?
C54 O3 C28 C27 -103.8(7) . . . . ?
C26 C27 C28 C23 -3.3(10) . . . . ?
C33 C27 C28 C23 173.4(6) . . . . ?
C26 C27 C28 O3 -175.0(6) . . . . ?
C33 C27 C28 O3 1.7(9) . . . . ?
C24 C25 C29 C31 -57.1(12) . . . . ?
C26 C25 C29 C31 124.3(10) . . . . ?
C24 C25 C29 C32 178.2(9) . . . . ?
C26 C25 C29 C32 -0.3(13) . . . . ?
C24 C25 C29 C30 60.0(10) . . . . ?
C26 C25 C29 C30 -118.5(9) . . . . ?
C26 C27 C33 C34 70.7(8) . . . . ?
C28 C27 C33 C34 -105.9(7) . . . . ?
C27 C33 C34 C35 -105.1(8) . . . . ?
C27 C33 C34 C39 71.8(9) . . . . ?
C39 C34 C35 C36 0.2(11) . . . . ?
C33 C34 C35 C36 177.2(7) . . . . ?
C34 C35 C36 C37 0.6(11) . . . . ?
C34 C35 C36 C40 -177.3(7) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C40 C36 C37 C38 177.4(7) . . . . ?
C36 C37 C38 C39 -0.2(11) . . . . ?
C36 C37 C38 C44 -177.2(7) . . . . ?
C35 C34 C39 O4 177.7(6) . . . . ?
C33 C34 C39 O4 0.7(11) . . . . ?
C35 C34 C39 C38 -1.0(10) . . . . ?
C33 C34 C39 C38 -178.0(6) . . . . ?
C37 C38 C39 O4 -177.8(6) . . . . ?
C44 C38 C39 O4 -0.6(10) . . . . ?
C37 C38 C39 C34 1.0(10) . . . . ?
C44 C38 C39 C34 178.2(6) . . . . ?
C35 C36 C40 C41 -8.8(11) . . . . ?
C37 C36 C40 C41 173.3(7) . . . . ?
C35 C36 C40 C42 -130.0(8) . . . . ?
C37 C36 C40 C42 52.2(9) . . . . ?
C35 C36 C40 C43 110.3(8) . . . . ?
C37 C36 C40 C43 -67.6(9) . . . . ?
C37 C38 C44 C2 98.7(8) . . . . ?
C39 C38 C44 C2 -78.3(8) . . . . ?
C1 C2 C44 C38 110.3(7) . . . . ?
C3 C2 C44 C38 -65.3(8) . . . . ?
C1 O1 C45 C46 150.7(6) . . . . ?
C47 N1 C46 C45 167.0(7) . . . . ?
Se1 N1 C46 C45 -14.8(10) . . . . ?
O1 C45 C46 N1 69.4(9) . . . . ?
C46 N1 C47 O5 2.0(11) . . . . ?
Se1 N1 C47 O5 -176.5(6) . . . . ?
C46 N1 C47 C48 -178.2(7) . . . . ?
Se1 N1 C47 C48 3.3(8) . . . . ?
O5 C47 C48 C49 0.8(13) . . . . ?
N1 C47 C48 C49 -179.0(8) . . . . ?
O5 C47 C48 C53 179.8(7) . . . . ?
N1 C47 C48 C53 0.0(10) . . . . ?
C53 C48 C49 C50 2.8(13) . . . . ?
C47 C48 C49 C50 -178.1(8) . . . . ?
C48 C49 C50 C51 -1.9(15) . . . . ?
C49 C50 C51 C52 -0.3(15) . . . . ?
C50 C51 C52 C53 1.4(13) . . . . ?
C51 C52 C53 C48 -0.3(12) . . . . ?
C51 C52 C53 Se1 -177.6(6) . . . . ?
C49 C48 C53 C52 -1.8(12) . . . . ?
C47 C48 C53 C52 179.1(7) . . . . ?
C49 C48 C53 Se1 175.9(6) . . . . ?
C47 C48 C53 Se1 -3.3(9) . . . . ?
C28 O3 C54 C55 -178.6(6) . . . . ?
C56 N2 C55 C54 -102.9(8) . . . . ?
Se2 N2 C55 C54 92.6(7) . . . . ?
O3 C54 C55 N2 177.2(6) . . . . ?
C55 N2 C56 O6 11.9(11) . . . . ?
Se2 N2 C56 O6 177.0(5) . . . . ?
C55 N2 C56 C57 -168.8(6) . . . . ?
Se2 N2 C56 C57 -3.7(7) . . . . ?
O6 C56 C57 C58 4.4(12) . . . . ?
N2 C56 C57 C58 -174.9(7) . . . . ?
O6 C56 C57 C62 -177.2(7) . . . . ?
N2 C56 C57 C62 3.6(9) . . . . ?
C62 C57 C58 C59 0.8(11) . . . . ?
C56 C57 C58 C59 179.2(7) . . . . ?
C57 C58 C59 C60 0.2(13) . . . . ?
C58 C59 C60 C61 -0.7(13) . . . . ?
C59 C60 C61 C62 0.1(12) . . . . ?
C60 C61 C62 C57 0.9(11) . . . . ?
C60 C61 C62 Se2 -176.8(6) . . . . ?
C58 C57 C62 C61 -1.4(11) . . . . ?
C56 C57 C62 C61 -179.9(6) . . . . ?
C58 C57 C62 Se2 176.7(6) . . . . ?
C56 C57 C62 Se2 -1.8(8) . . . . ?
N2 Se2 C62 C61 177.7(7) . . . . ?
N2 Se2 C62 C57 -0.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.84 1.99 2.788(7) 158.9 . yes
O4 H4 O3 0.84 2.00 2.799(7) 160.0 . yes
C52 H52 O5 0.95 2.60 3.350(10) 135.6 6_657 yes
C55 H55A Se1 0.99 3.17 3.675(7) 113.4 . yes
C55 H55A O5 0.99 2.29 3.264(9) 166.4 6_657 yes
C61 H61 O6 0.95 2.42 3.086(9) 127.0 6_657 yes

_refine_diff_density_max         3.153
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2530386'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
; IIT madras and VIT AP University 
India
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H70 N2 O6 Se2'
_chemical_formula_weight         1097.12

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-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                   44.516(9)
_cell_length_b                   12.701(2)
_cell_length_c                   21.170(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.955(7)
_cell_angle_gamma                90
_cell_volume                     11616(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      22.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85673
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.1951
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         22.142
_diffrn_reflns_theta_full        22.142
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7190
_reflns_number_gt                4331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1421P)²+93.1709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7190
_refine_ls_number_parameters     761
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2672
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5142(2) 0.0354(8) 0.3478(4) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5343(2) 0.0952(10) 0.3194(5) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.533815 0.168365 0.320074 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5542(3) 0.0430(13) 0.2908(5) 0.068(4) Uani 1 1 d . . . . .
H3 H 0.567921 0.081289 0.272829 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5546(3) -0.0640(13) 0.2880(6) 0.069(4) Uani 1 1 d . . . . .
H4 H 0.568312 -0.097742 0.267899 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5353(3) -0.1212(10) 0.3142(6) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.535563 -0.194308 0.311500 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5146(2) -0.0715(8) 0.3455(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.4918(3) -0.1219(10) 0.3774(6) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.4514(3) -0.1004(10) 0.4294(8) 0.095(5) Uani 1 1 d . . . . .
H8A H 0.432848 -0.111421 0.394982 0.114 Uiso 1 1 calc R U . . .
H8B H 0.457550 -0.168617 0.448855 0.114 Uiso 1 1 calc R U . . .
C9 C 0.4431(4) -0.0357(11) 0.4781(7) 0.089(5) Uani 1 1 d . . . . .
H9A H 0.431943 -0.079135 0.502575 0.107 Uiso 1 1 calc R U . . .
H9B H 0.461956 -0.012396 0.508086 0.107 Uiso 1 1 calc R U . . .
C10 C 0.3930(2) 0.0398(8) 0.4405(5) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.3774(3) 0.0314(8) 0.4906(5) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.3457(2) 0.0224(8) 0.4747(5) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.335543 0.015902 0.508033 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3282(2) 0.0228(9) 0.4103(5) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.3446(2) 0.0339(8) 0.3626(5) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.333641 0.036458 0.319311 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3763(2) 0.0412(8) 0.3765(5) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.3923(2) 0.0593(8) 0.3204(5) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.414526 0.056087 0.337155 0.053 Uiso 1 1 calc R U . . .
H16B H 0.386259 0.003919 0.288302 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3834(2) 0.1660(8) 0.2882(5) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.3628(2) 0.1714(8) 0.2275(5) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.355992 0.108781 0.206039 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3520(2) 0.2651(8) 0.1971(5) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.3631(2) 0.3577(8) 0.2316(5) 0.045(3) Uani 1 1 d . . . . .
H20 H 0.356467 0.422409 0.212787 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3837(2) 0.3563(7) 0.2928(4) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.3941(2) 0.2600(8) 0.3196(4) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3943(2) 0.4563(8) 0.3307(5) 0.047(3) Uani 1 1 d . . . . .
H23A H 0.416456 0.453615 0.349153 0.056 Uiso 1 1 calc R U . . .
H23B H 0.389854 0.516697 0.301950 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3775(2) 0.4669(8) 0.3844(4) 0.043(3) Uani 1 1 d . . . . .
C25 C 0.3456(2) 0.4767(8) 0.3693(5) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.335202 0.483841 0.325745 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3286(2) 0.4763(9) 0.4149(5) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.3448(2) 0.4655(8) 0.4797(5) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.333738 0.463695 0.511876 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3766(2) 0.4575(8) 0.4977(5) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.3928(2) 0.4617(8) 0.4499(5) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.4427(4) 0.5380(11) 0.4632(6) 0.094(5) Uani 1 1 d . . . . .
H30A H 0.461258 0.516020 0.450322 0.113 Uiso 1 1 calc R U . . .
H30B H 0.430991 0.582777 0.428888 0.113 Uiso 1 1 calc R U . . .
C31 C 0.4517(3) 0.5981(9) 0.5203(7) 0.094(5) Uani 1 1 d . . . . .
H31A H 0.433058 0.610077 0.535530 0.113 Uiso 1 1 calc R U . . .
H31B H 0.458011 0.666261 0.507402 0.113 Uiso 1 1 calc R U . . .
C32 C 0.4917(3) 0.6228(9) 0.6147(6) 0.050(3) Uani 1 1 d . . . . .
C33 C 0.5146(2) 0.5728(8) 0.6688(5) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5349(3) 0.6216(10) 0.7197(6) 0.061(3) Uani 1 1 d . . . . .
H34 H 0.535366 0.694746 0.722263 0.074 Uiso 1 1 calc R U . . .
C35 C 0.5544(3) 0.5631(13) 0.7666(6) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.568079 0.596730 0.800778 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5538(2) 0.4561(13) 0.7636(5) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.567122 0.417920 0.796206 0.079 Uiso 1 1 calc R U . . .
C37 C 0.5346(2) 0.4041(9) 0.7150(5) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.534642 0.330943 0.712734 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5140(2) 0.4660(9) 0.6666(5) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.3926(2) 0.4412(8) 0.5697(5) 0.045(3) Uani 1 1 d . . . . .
H39A H 0.414913 0.443541 0.575410 0.054 Uiso 1 1 calc R U . . .
H39B H 0.386806 0.497281 0.595460 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3834(2) 0.3359(8) 0.5929(4) 0.040(2) Uani 1 1 d . . . . .
C41 C 0.3633(2) 0.3295(8) 0.6333(4) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.356588 0.391564 0.648654 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3527(2) 0.2345(8) 0.6519(5) 0.046(3) Uani 1 1 d . . . . .
C43 C 0.3637(2) 0.1429(8) 0.6289(5) 0.043(3) Uani 1 1 d . . . . .
H43 H 0.356878 0.078193 0.640622 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3844(2) 0.1442(8) 0.5894(4) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.3942(2) 0.2417(8) 0.5720(4) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.3945(2) 0.0433(8) 0.5616(5) 0.048(3) Uani 1 1 d . . . . .
H46A H 0.416659 0.045542 0.565192 0.057 Uiso 1 1 calc R U . . .
H46B H 0.390183 -0.016688 0.586341 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2934(3) 0.0112(11) 0.3951(5) 0.080(4) Uani 1 1 d D U . . .
C48 C 0.2818(12) -0.078(4) 0.433(2) 0.114(12) Uani 0.31(2) 1 d D U P A 1
H48A H 0.259549 -0.079783 0.420136 0.172 Uiso 0.31(2) 1 calc R U P A 1
H48B H 0.289896 -0.143768 0.422303 0.172 Uiso 0.31(2) 1 calc R U P A 1
H48C H 0.288551 -0.064710 0.478422 0.172 Uiso 0.31(2) 1 calc R U P A 1
C49 C 0.2753(14) 0.005(4) 0.3249(13) 0.095(12) Uani 0.31(2) 1 d D U P A 1
H49A H 0.253635 -0.001818 0.323235 0.142 Uiso 0.31(2) 1 calc R U P A 1
H49B H 0.278579 0.068584 0.302594 0.142 Uiso 0.31(2) 1 calc R U P A 1
H49C H 0.282103 -0.054260 0.304226 0.142 Uiso 0.31(2) 1 calc R U P A 1
C50 C 0.2833(12) 0.114(3) 0.424(3) 0.111(14) Uani 0.31(2) 1 d D U P A 1
H50A H 0.261196 0.115456 0.416488 0.167 Uiso 0.31(2) 1 calc R U P A 1
H50B H 0.292614 0.117437 0.469453 0.167 Uiso 0.31(2) 1 calc R U P A 1
H50C H 0.289926 0.173868 0.402459 0.167 Uiso 0.31(2) 1 calc R U P A 1
C48' C 0.2863(5) -0.1072(14) 0.3819(14) 0.117(8) Uani 0.69(2) 1 d D U P A 2
H48D H 0.296136 -0.131539 0.349032 0.175 Uiso 0.69(2) 1 calc R U P A 2
H48E H 0.293953 -0.146372 0.421305 0.175 Uiso 0.69(2) 1 calc R U P A 2
H48F H 0.264306 -0.117033 0.367368 0.175 Uiso 0.69(2) 1 calc R U P A 2
C49' C 0.2787(6) 0.068(2) 0.3304(9) 0.106(8) Uani 0.69(2) 1 d D U P A 2
H49D H 0.288387 0.043908 0.297116 0.158 Uiso 0.69(2) 1 calc R U P A 2
H49E H 0.256960 0.052374 0.317849 0.158 Uiso 0.69(2) 1 calc R U P A 2
H49F H 0.281609 0.142454 0.336066 0.158 Uiso 0.69(2) 1 calc R U P A 2
C50' C 0.2780(5) 0.049(2) 0.4464(10) 0.101(8) Uani 0.69(2) 1 d D U P A 2
H50D H 0.256099 0.038672 0.432130 0.152 Uiso 0.69(2) 1 calc R U P A 2
H50E H 0.285939 0.011003 0.485988 0.152 Uiso 0.69(2) 1 calc R U P A 2
H50F H 0.282233 0.123080 0.454027 0.152 Uiso 0.69(2) 1 calc R U P A 2
C51 C 0.3288(3) 0.2679(8) 0.1317(5) 0.069(3) Uani 1 1 d D U . . .
C52 C 0.2996(9) 0.218(5) 0.148(3) 0.106(15) Uani 0.28(3) 1 d D U P B 1
H52A H 0.283101 0.215888 0.109311 0.159 Uiso 0.28(3) 1 calc R U P B 1
H52B H 0.304354 0.148080 0.164219 0.159 Uiso 0.28(3) 1 calc R U P B 1
H52C H 0.293429 0.260073 0.180403 0.159 Uiso 0.28(3) 1 calc R U P B 1
C53 C 0.3396(14) 0.205(5) 0.081(2) 0.114(13) Uani 0.28(3) 1 d D U P B 1
H53A H 0.324323 0.208669 0.040006 0.170 Uiso 0.28(3) 1 calc R U P B 1
H53B H 0.358841 0.232857 0.075146 0.170 Uiso 0.28(3) 1 calc R U P B 1
H53C H 0.342483 0.132578 0.094229 0.170 Uiso 0.28(3) 1 calc R U P B 1
C54 C 0.3222(15) 0.384(2) 0.111(3) 0.075(14) Uani 0.28(3) 1 d D U P B 1
H54A H 0.307546 0.386350 0.069822 0.112 Uiso 0.28(3) 1 calc R U P B 1
H54B H 0.313814 0.419211 0.143225 0.112 Uiso 0.28(3) 1 calc R U P B 1
H54C H 0.341073 0.417369 0.108180 0.112 Uiso 0.28(3) 1 calc R U P B 1
C52' C 0.3076(6) 0.1707(17) 0.1189(13) 0.120(10) Uani 0.72(3) 1 d D U P B 2
H52D H 0.293539 0.176934 0.076920 0.180 Uiso 0.72(3) 1 calc R U P B 2
H52E H 0.319979 0.108484 0.120090 0.180 Uiso 0.72(3) 1 calc R U P B 2
H52F H 0.296139 0.166150 0.151816 0.180 Uiso 0.72(3) 1 calc R U P B 2
C53' C 0.3489(5) 0.266(2) 0.0804(9) 0.097(8) Uani 0.72(3) 1 d D U P B 2
H53D H 0.335610 0.267896 0.037361 0.145 Uiso 0.72(3) 1 calc R U P B 2
H53E H 0.362315 0.326510 0.086640 0.145 Uiso 0.72(3) 1 calc R U P B 2
H53F H 0.361163 0.203146 0.085748 0.145 Uiso 0.72(3) 1 calc R U P B 2
C54' C 0.3095(6) 0.3679(17) 0.1214(14) 0.092(8) Uani 0.72(3) 1 d D U P B 2
H54D H 0.295281 0.365765 0.079378 0.138 Uiso 0.72(3) 1 calc R U P B 2
H54E H 0.298151 0.373154 0.154521 0.138 Uiso 0.72(3) 1 calc R U P B 2
H54F H 0.322848 0.427884 0.123854 0.138 Uiso 0.72(3) 1 calc R U P B 2
C55 C 0.2932(3) 0.4822(11) 0.3965(5) 0.081(4) Uani 1 1 d D U . . .
C56 C 0.2784(6) 0.453(3) 0.3268(9) 0.100(9) Uani 0.55(2) 1 d D U P C 1
H56A H 0.286741 0.496091 0.298035 0.150 Uiso 0.55(2) 1 calc R U P C 1
H56B H 0.282559 0.380135 0.319808 0.150 Uiso 0.55(2) 1 calc R U P C 1
H56C H 0.256432 0.463492 0.318378 0.150 Uiso 0.55(2) 1 calc R U P C 1
C57 C 0.2855(7) 0.5981(17) 0.4073(19) 0.131(10) Uani 0.55(2) 1 d D U P C 1
H57A H 0.294772 0.617776 0.451462 0.197 Uiso 0.55(2) 1 calc R U P C 1
H57B H 0.293341 0.642244 0.378212 0.197 Uiso 0.55(2) 1 calc R U P C 1
H57C H 0.263414 0.606305 0.398937 0.197 Uiso 0.55(2) 1 calc R U P C 1
C58 C 0.2801(7) 0.414(3) 0.4424(13) 0.112(10) Uani 0.55(2) 1 d D U P C 1
H58A H 0.289597 0.432727 0.486637 0.168 Uiso 0.55(2) 1 calc R U P C 1
H58B H 0.258149 0.424491 0.434073 0.168 Uiso 0.55(2) 1 calc R U P C 1
H58C H 0.284276 0.341134 0.435503 0.168 Uiso 0.55(2) 1 calc R U P C 1
C56' C 0.2829(8) 0.383(3) 0.3536(19) 0.121(11) Uani 0.45(2) 1 d D U P C 2
H56D H 0.293424 0.381900 0.319024 0.181 Uiso 0.45(2) 1 calc R U P C 2
H56E H 0.287937 0.321219 0.379747 0.181 Uiso 0.45(2) 1 calc R U P C 2
H56F H 0.260963 0.386262 0.335559 0.181 Uiso 0.45(2) 1 calc R U P C 2
C57' C 0.2808(8) 0.576(3) 0.3524(19) 0.110(10) Uani 0.45(2) 1 d D U P C 2
H57D H 0.291440 0.579868 0.318016 0.165 Uiso 0.45(2) 1 calc R U P C 2
H57E H 0.259047 0.566424 0.333970 0.165 Uiso 0.45(2) 1 calc R U P C 2
H57F H 0.284116 0.639541 0.377377 0.165 Uiso 0.45(2) 1 calc R U P C 2
C58' C 0.2758(9) 0.479(3) 0.4495(15) 0.098(10) Uani 0.45(2) 1 d D U P C 2
H58D H 0.254014 0.483547 0.430342 0.148 Uiso 0.45(2) 1 calc R U P C 2
H58E H 0.280342 0.414501 0.473374 0.148 Uiso 0.45(2) 1 calc R U P C 2
H58F H 0.282095 0.537584 0.478475 0.148 Uiso 0.45(2) 1 calc R U P C 2
C59 C 0.3306(3) 0.2329(8) 0.6973(6) 0.077(3) Uani 1 1 d D U . . .
C60 C 0.3021(7) 0.297(3) 0.659(2) 0.091(7) Uani 0.40(3) 1 d D U P D 1
H60A H 0.294695 0.267689 0.616769 0.136 Uiso 0.40(3) 1 calc R U P D 1
H60B H 0.286045 0.294538 0.682473 0.136 Uiso 0.40(3) 1 calc R U P D 1
H60C H 0.308168 0.369068 0.655666 0.136 Uiso 0.40(3) 1 calc R U P D 1
C61 C 0.3436(10) 0.275(3) 0.7653(13) 0.093(7) Uani 0.40(3) 1 d D U P D 1
H61A H 0.328159 0.270666 0.789848 0.139 Uiso 0.40(3) 1 calc R U P D 1
H61B H 0.361316 0.233704 0.786330 0.139 Uiso 0.40(3) 1 calc R U P D 1
H61C H 0.349769 0.346949 0.762805 0.139 Uiso 0.40(3) 1 calc R U P D 1
C62 C 0.3197(10) 0.1152(18) 0.701(2) 0.077(7) Uani 0.40(3) 1 d D U P D 1
H62A H 0.311437 0.088761 0.657991 0.115 Uiso 0.40(3) 1 calc R U P D 1
H62B H 0.337067 0.072814 0.722529 0.115 Uiso 0.40(3) 1 calc R U P D 1
H62C H 0.304056 0.112341 0.725359 0.115 Uiso 0.40(3) 1 calc R U P D 1
C60' C 0.3110(6) 0.3337(17) 0.6962(17) 0.095(6) Uani 0.60(3) 1 d D U P D 2
H60D H 0.324301 0.394189 0.701974 0.142 Uiso 0.60(3) 1 calc R U P D 2
H60E H 0.296053 0.338643 0.655247 0.142 Uiso 0.60(3) 1 calc R U P D 2
H60F H 0.300501 0.330749 0.730843 0.142 Uiso 0.60(3) 1 calc R U P D 2
C61' C 0.3522(6) 0.227(2) 0.7686(9) 0.088(6) Uani 0.60(3) 1 d D U P D 2
H61D H 0.365703 0.287247 0.776092 0.132 Uiso 0.60(3) 1 calc R U P D 2
H61E H 0.339655 0.227143 0.799728 0.132 Uiso 0.60(3) 1 calc R U P D 2
H61F H 0.364316 0.163958 0.773325 0.132 Uiso 0.60(3) 1 calc R U P D 2
C62' C 0.3098(6) 0.1366(18) 0.6883(17) 0.083(7) Uani 0.60(3) 1 d D U P D 2
H62D H 0.296551 0.140038 0.717891 0.125 Uiso 0.60(3) 1 calc R U P D 2
H62E H 0.297448 0.134581 0.644389 0.125 Uiso 0.60(3) 1 calc R U P D 2
H62F H 0.322336 0.074265 0.696942 0.125 Uiso 0.60(3) 1 calc R U P D 2
N1 N 0.47673(19) -0.0630(6) 0.3978(4) 0.0390(19) Uani 1 1 d . U . . .
N2 N 0.4767(2) 0.5633(6) 0.5796(4) 0.041(2) Uani 1 1 d . U . . .
O1 O 0.48908(19) -0.2229(6) 0.3784(5) 0.084(3) Uani 1 1 d . . . . .
O2 O 0.42498(16) 0.0531(6) 0.4559(3) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.41485(14) 0.2530(5) 0.3800(3) 0.0514(18) Uani 1 1 d . . . . .
H3A H 0.413596 0.306076 0.401211 0.077 Uiso 1 1 calc R U . . .
O4 O 0.42493(16) 0.4480(6) 0.4674(3) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.4894(2) 0.7221(6) 0.6106(5) 0.085(3) Uani 1 1 d . . . . .
O6 O 0.41477(15) 0.2456(5) 0.5322(3) 0.0521(18) Uani 1 1 d . . . . .
H6 H 0.428369 0.288825 0.546670 0.078 Uiso 1 1 calc R U . . .
Se1 Se 0.48376(2) 0.08465(8) 0.39024(5) 0.0480(4) Uani 1 1 d . U . . .
Se2 Se 0.48372(2) 0.41552(8) 0.59304(5) 0.0482(4) Uani 1 1 d . U . . .


_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
C1 C6 1.359(14) . ?
C1 C2 1.412(14) . ?
C1 Se1 1.904(9) . ?
C2 C3 1.362(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(15) . ?
C7 N1 1.156(14) . ?
C7 O1 1.289(13) . ?
C8 C9 1.435(18) . ?
C8 N1 1.520(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.399(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.380(13) . ?
C10 O2 1.390(12) . ?
C10 C11 1.406(14) . ?
C11 C12 1.374(14) . ?
C11 C46 1.522(14) . ?
C12 C13 1.397(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(14) . ?
C13 C47 1.511(16) . ?
C14 C15 1.374(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.540(13) . ?
C16 C17 1.526(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.389(13) . ?
C17 C22 1.395(14) . ?
C18 C19 1.382(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(14) . ?
C19 C51 1.514(14) . ?
C20 C21 1.395(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(13) . ?
C21 C23 1.515(13) . ?
C22 O3 1.387(11) . ?
C23 C24 1.509(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.387(14) . ?
C24 C29 1.390(13) . ?
C25 C26 1.364(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(14) . ?
C26 C55 1.528(16) . ?
C27 C28 1.382(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(13) . ?
C28 C39 1.533(13) . ?
C29 O4 1.400(12) . ?
C30 C31 1.404(18) . ?
C30 O4 1.405(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N2 1.530(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N2 1.153(13) . ?
C32 O5 1.267(13) . ?
C32 C33 1.479(15) . ?
C33 C38 1.357(14) . ?
C33 C34 1.376(15) . ?
C34 C35 1.370(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(18) . ?
C35 H35 0.9300 . ?
C36 C37 1.344(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.433(14) . ?
C37 H37 0.9300 . ?
C38 Se2 1.908(9) . ?
C39 C40 1.515(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.380(13) . ?
C40 C45 1.400(13) . ?
C41 C42 1.387(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(13) . ?
C42 C59 1.535(14) . ?
C43 C44 1.384(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(13) . ?
C44 C46 1.523(13) . ?
C45 O6 1.388(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C50' 1.498(15) . ?
C47 C49 1.512(19) . ?
C47 C48 1.539(19) . ?
C47 C49' 1.545(16) . ?
C47 C48' 1.548(16) . ?
C47 C50 1.55(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51 C53 1.52(2) . ?
C51 C54' 1.520(15) . ?
C51 C52' 1.538(15) . ?
C51 C54 1.54(2) . ?
C51 C52 1.56(2) . ?
C51 C53' 1.564(16) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
C55 C58' 1.509(18) . ?
C55 C56 1.511(16) . ?
C55 C58 1.521(17) . ?
C55 C57' 1.531(18) . ?
C55 C57 1.541(17) . ?
C55 C56' 1.551(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59 C61 1.513(18) . ?
C59 C62' 1.516(17) . ?
C59 C60' 1.545(16) . ?
C59 C60 1.556(18) . ?
C59 C62 1.579(18) . ?
C59 C61' 1.584(17) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9600 . ?
C62' H62F 0.9600 . ?
N1 Se1 1.915(7) . ?
N2 Se2 1.913(7) . ?
O3 H3A 0.8200 . ?
O6 H6 0.8200 . ?

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
C6 C1 C2 120.5(10) . . ?
C6 C1 Se1 111.3(7) . . ?
C2 C1 Se1 128.3(9) . . ?
C3 C2 C1 118.3(12) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 121.4(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.5(12) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.5(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.8(11) . . ?
C1 C6 C7 113.3(9) . . ?
C5 C6 C7 127.9(12) . . ?
N1 C7 O1 124.8(11) . . ?
N1 C7 C6 114.3(10) . . ?
O1 C7 C6 120.8(13) . . ?
C9 C8 N1 119.0(13) . . ?
C9 C8 H8A 107.6 . . ?
N1 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
N1 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
O2 C9 C8 116.6(11) . . ?
O2 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
O2 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C15 C10 O2 120.5(9) . . ?
C15 C10 C11 119.5(9) . . ?
O2 C10 C11 119.8(9) . . ?
C12 C11 C10 119.2(10) . . ?
C12 C11 C46 119.4(9) . . ?
C10 C11 C46 121.1(10) . . ?
C11 C12 C13 122.5(10) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 116.2(10) . . ?
C14 C13 C47 123.1(10) . . ?
C12 C13 C47 120.7(10) . . ?
C15 C14 C13 123.0(10) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C10 119.5(9) . . ?
C14 C15 C16 119.1(9) . . ?
C10 C15 C16 121.3(9) . . ?
C17 C16 C15 111.0(8) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 118.2(9) . . ?
C18 C17 C16 120.0(9) . . ?
C22 C17 C16 121.7(9) . . ?
C19 C18 C17 123.5(10) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 115.9(9) . . ?
C18 C19 C51 122.0(9) . . ?
C20 C19 C51 122.0(9) . . ?
C21 C20 C19 122.7(9) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C22 C21 C20 118.3(9) . . ?
C22 C21 C23 119.6(8) . . ?
C20 C21 C23 122.1(9) . . ?
C21 C22 O3 121.3(9) . . ?
C21 C22 C17 121.4(8) . . ?
O3 C22 C17 117.3(9) . . ?
C24 C23 C21 109.1(8) . . ?
C24 C23 H23A 109.9 . . ?
C21 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C21 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C29 117.5(9) . . ?
C25 C24 C23 120.0(9) . . ?
C29 C24 C23 122.4(9) . . ?
C26 C25 C24 123.3(9) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 117.0(10) . . ?
C25 C26 C55 122.1(9) . . ?
C27 C26 C55 120.8(10) . . ?
C28 C27 C26 122.1(10) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.6(9) . . ?
C29 C28 C39 122.4(9) . . ?
C27 C28 C39 119.0(9) . . ?
C28 C29 C24 121.3(9) . . ?
C28 C29 O4 118.9(9) . . ?
C24 C29 O4 119.4(9) . . ?
C31 C30 O4 115.8(11) . . ?
C31 C30 H30A 108.3 . . ?
O4 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
O4 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 N2 123.3(13) . . ?
C30 C31 H31A 106.5 . . ?
N2 C31 H31A 106.5 . . ?
C30 C31 H31B 106.5 . . ?
N2 C31 H31B 106.5 . . ?
H31A C31 H31B 106.5 . . ?
N2 C32 O5 125.7(11) . . ?
N2 C32 C33 113.6(10) . . ?
O5 C32 C33 120.6(12) . . ?
C38 C33 C34 118.7(11) . . ?
C38 C33 C32 113.5(9) . . ?
C34 C33 C32 127.7(11) . . ?
C35 C34 C33 120.3(12) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.5(11) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 121.9(12) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 117.2(12) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 H37 121.4 . . ?
C33 C38 C37 121.4(10) . . ?
C33 C38 Se2 111.6(8) . . ?
C37 C38 Se2 127.1(9) . . ?
C40 C39 C28 110.2(7) . . ?
C40 C39 H39A 109.6 . . ?
C28 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C28 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C45 117.9(9) . . ?
C41 C40 C39 121.3(9) . . ?
C45 C40 C39 120.8(9) . . ?
C40 C41 C42 122.9(9) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 117.1(9) . . ?
C41 C42 C59 120.2(9) . . ?
C43 C42 C59 122.7(9) . . ?
C44 C43 C42 122.7(9) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 117.9(9) . . ?
C43 C44 C46 121.7(9) . . ?
C45 C44 C46 120.3(9) . . ?
O6 C45 C44 119.2(9) . . ?
O6 C45 C40 119.2(9) . . ?
C44 C45 C40 121.5(9) . . ?
C11 C46 C44 109.9(8) . . ?
C11 C46 H46A 109.7 . . ?
C44 C46 H46A 109.7 . . ?
C11 C46 H46B 109.7 . . ?
C44 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C50' C47 C13 115.9(12) . . ?
C13 C47 C49 119(3) . . ?
C13 C47 C48 115(2) . . ?
C49 C47 C48 107.7(19) . . ?
C50' C47 C49' 108.8(12) . . ?
C13 C47 C49' 109.8(14) . . ?
C50' C47 C48' 109.6(11) . . ?
C13 C47 C48' 106.7(12) . . ?
C49' C47 C48' 105.6(11) . . ?
C13 C47 C50 102(2) . . ?
C49 C47 C50 106.7(19) . . ?
C48 C47 C50 104.7(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C19 C51 C53 112(2) . . ?
C19 C51 C54' 112.8(14) . . ?
C19 C51 C52' 113.2(11) . . ?
C54' C51 C52' 110.0(11) . . ?
C19 C51 C54 109(3) . . ?
C53 C51 C54 112.2(18) . . ?
C19 C51 C52 102(2) . . ?
C53 C51 C52 111.6(16) . . ?
C54 C51 C52 109.6(17) . . ?
C19 C51 C53' 105.0(11) . . ?
C54' C51 C53' 108.1(12) . . ?
C52' C51 C53' 107.2(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C56 C55 C58 109.7(13) . . ?
C58' C55 C26 119.4(18) . . ?
C56 C55 C26 114.7(14) . . ?
C58 C55 C26 109.9(16) . . ?
C58' C55 C57' 107.4(14) . . ?
C26 C55 C57' 113.1(16) . . ?
C56 C55 C57 108.6(12) . . ?
C58 C55 C57 108.4(13) . . ?
C26 C55 C57 105.3(14) . . ?
C58' C55 C56' 106.4(15) . . ?
C26 C55 C56' 104.6(16) . . ?
C57' C55 C56' 104.9(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56' H56D 109.5 . . ?
C55 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C55 C57' H57D 109.5 . . ?
C55 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C55 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C55 C58' H58D 109.5 . . ?
C55 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C55 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C61 C59 C42 115.7(19) . . ?
C62' C59 C42 113.3(16) . . ?
C62' C59 C60' 110.0(12) . . ?
C42 C59 C60' 115.2(13) . . ?
C61 C59 C60 112.5(13) . . ?
C42 C59 C60 103.6(16) . . ?
C61 C59 C62 109.7(15) . . ?
C42 C59 C62 107.2(19) . . ?
C60 C59 C62 107.6(14) . . ?
C62' C59 C61' 107.2(13) . . ?
C42 C59 C61' 105.3(13) . . ?
C60' C59 C61' 105.2(11) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C60' H60D 109.5 . . ?
C59 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C59 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C59 C61' H61D 109.5 . . ?
C59 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C59 C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C59 C62' H62D 109.5 . . ?
C59 C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C59 C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C7 N1 C8 121.5(9) . . ?
C7 N1 Se1 118.7(7) . . ?
C8 N1 Se1 119.8(7) . . ?
C32 N2 C31 122.3(9) . . ?
C32 N2 Se2 119.9(7) . . ?
C31 N2 Se2 117.8(7) . . ?
C10 O2 C9 117.0(10) . . ?
C22 O3 H3A 109.5 . . ?
C29 O4 C30 116.0(10) . . ?
C45 O6 H6 109.5 . . ?
C1 Se1 N1 82.4(4) . . ?
C38 Se2 N2 81.3(4) . . ?

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
C6 C1 C2 C3 -1.2(14) . . . . ?
Se1 C1 C2 C3 -179.3(8) . . . . ?
C1 C2 C3 C4 1.6(16) . . . . ?
C2 C3 C4 C5 -0.6(18) . . . . ?
C3 C4 C5 C6 -0.8(17) . . . . ?
C2 C1 C6 C5 -0.1(14) . . . . ?
Se1 C1 C6 C5 178.3(7) . . . . ?
C2 C1 C6 C7 -179.5(8) . . . . ?
Se1 C1 C6 C7 -1.1(10) . . . . ?
C4 C5 C6 C1 1.2(15) . . . . ?
C4 C5 C6 C7 -179.6(10) . . . . ?
C1 C6 C7 N1 1.9(14) . . . . ?
C5 C6 C7 N1 -177.4(10) . . . . ?
C1 C6 C7 O1 179.0(10) . . . . ?
C5 C6 C7 O1 -0.3(16) . . . . ?
N1 C8 C9 O2 76.0(18) . . . . ?
C15 C10 C11 C12 1.4(15) . . . . ?
O2 C10 C11 C12 177.5(9) . . . . ?
C15 C10 C11 C46 -172.2(9) . . . . ?
O2 C10 C11 C46 3.9(14) . . . . ?
C10 C11 C12 C13 -0.9(16) . . . . ?
C46 C11 C12 C13 172.8(10) . . . . ?
C11 C12 C13 C14 -0.7(16) . . . . ?
C11 C12 C13 C47 179.1(11) . . . . ?
C12 C13 C14 C15 1.8(16) . . . . ?
C47 C13 C14 C15 -178.0(11) . . . . ?
C13 C14 C15 C10 -1.3(16) . . . . ?
C13 C14 C15 C16 -176.8(9) . . . . ?
O2 C10 C15 C14 -176.4(9) . . . . ?
C11 C10 C15 C14 -0.3(15) . . . . ?
O2 C10 C15 C16 -1.0(14) . . . . ?
C11 C10 C15 C16 175.0(8) . . . . ?
C14 C15 C16 C17 64.5(12) . . . . ?
C10 C15 C16 C17 -110.9(10) . . . . ?
C15 C16 C17 C18 -105.7(10) . . . . ?
C15 C16 C17 C22 71.0(12) . . . . ?
C22 C17 C18 C19 -1.5(15) . . . . ?
C16 C17 C18 C19 175.3(9) . . . . ?
C17 C18 C19 C20 0.3(15) . . . . ?
C17 C18 C19 C51 -178.2(10) . . . . ?
C18 C19 C20 C21 -0.4(15) . . . . ?
C51 C19 C20 C21 178.1(10) . . . . ?
C19 C20 C21 C22 1.7(15) . . . . ?
C19 C20 C21 C23 -176.9(9) . . . . ?
C20 C21 C22 O3 179.4(8) . . . . ?
C23 C21 C22 O3 -2.0(13) . . . . ?
C20 C21 C22 C17 -3.0(14) . . . . ?
C23 C21 C22 C17 175.7(9) . . . . ?
C18 C17 C22 C21 2.9(14) . . . . ?
C16 C17 C22 C21 -173.9(9) . . . . ?
C18 C17 C22 O3 -179.4(8) . . . . ?
C16 C17 C22 O3 3.9(13) . . . . ?
C22 C21 C23 C24 -74.8(11) . . . . ?
C20 C21 C23 C24 103.8(10) . . . . ?
C21 C23 C24 C25 -62.2(12) . . . . ?
C21 C23 C24 C29 114.2(10) . . . . ?
C29 C24 C25 C26 -3.2(16) . . . . ?
C23 C24 C25 C26 173.4(10) . . . . ?
C24 C25 C26 C27 0.0(17) . . . . ?
C24 C25 C26 C55 -177.1(11) . . . . ?
C25 C26 C27 C28 1.2(16) . . . . ?
C55 C26 C27 C28 178.4(11) . . . . ?
C26 C27 C28 C29 0.8(16) . . . . ?
C26 C27 C28 C39 -177.4(9) . . . . ?
C27 C28 C29 C24 -4.2(15) . . . . ?
C39 C28 C29 C24 174.0(9) . . . . ?
C27 C28 C29 O4 -176.6(9) . . . . ?
C39 C28 C29 O4 1.5(14) . . . . ?
C25 C24 C29 C28 5.3(15) . . . . ?
C23 C24 C29 C28 -171.3(9) . . . . ?
C25 C24 C29 O4 177.7(9) . . . . ?
C23 C24 C29 O4 1.2(15) . . . . ?
O4 C30 C31 N2 73(2) . . . . ?
N2 C32 C33 C38 0.8(14) . . . . ?
O5 C32 C33 C38 179.5(10) . . . . ?
N2 C32 C33 C34 -177.4(11) . . . . ?
O5 C32 C33 C34 1.4(17) . . . . ?
C38 C33 C34 C35 0.9(16) . . . . ?
C32 C33 C34 C35 179.0(10) . . . . ?
C33 C34 C35 C36 -0.2(17) . . . . ?
C34 C35 C36 C37 0.5(18) . . . . ?
C35 C36 C37 C38 -1.4(16) . . . . ?
C34 C33 C38 C37 -1.8(14) . . . . ?
C32 C33 C38 C37 179.8(9) . . . . ?
C34 C33 C38 Se2 179.0(8) . . . . ?
C32 C33 C38 Se2 0.6(11) . . . . ?
C36 C37 C38 C33 2.1(14) . . . . ?
C36 C37 C38 Se2 -178.9(8) . . . . ?
C29 C28 C39 C40 -113.7(10) . . . . ?
C27 C28 C39 C40 64.5(12) . . . . ?
C28 C39 C40 C41 -106.6(10) . . . . ?
C28 C39 C40 C45 71.0(11) . . . . ?
C45 C40 C41 C42 -2.2(14) . . . . ?
C39 C40 C41 C42 175.5(9) . . . . ?
C40 C41 C42 C43 1.1(14) . . . . ?
C40 C41 C42 C59 179.6(9) . . . . ?
C41 C42 C43 C44 0.2(14) . . . . ?
C59 C42 C43 C44 -178.2(9) . . . . ?
C42 C43 C44 C45 -0.4(14) . . . . ?
C42 C43 C44 C46 -176.3(9) . . . . ?
C43 C44 C45 O6 -179.7(8) . . . . ?
C46 C44 C45 O6 -3.7(13) . . . . ?
C43 C44 C45 C40 -0.7(13) . . . . ?
C46 C44 C45 C40 175.3(8) . . . . ?
C41 C40 C45 O6 -179.1(8) . . . . ?
C39 C40 C45 O6 3.3(13) . . . . ?
C41 C40 C45 C44 2.0(13) . . . . ?
C39 C40 C45 C44 -175.7(8) . . . . ?
C12 C11 C46 C44 -61.9(13) . . . . ?
C10 C11 C46 C44 111.7(10) . . . . ?
C43 C44 C46 C11 102.3(10) . . . . ?
C45 C44 C46 C11 -73.6(12) . . . . ?
C14 C13 C47 C50' -152.5(15) . . . . ?
C12 C13 C47 C50' 27.7(19) . . . . ?
C14 C13 C47 C49 3(3) . . . . ?
C12 C13 C47 C49 -176(2) . . . . ?
C14 C13 C47 C48 133(3) . . . . ?
C12 C13 C47 C48 -46(3) . . . . ?
C14 C13 C47 C49' -28.8(18) . . . . ?
C12 C13 C47 C49' 151.4(14) . . . . ?
C14 C13 C47 C48' 85.2(16) . . . . ?
C12 C13 C47 C48' -94.7(15) . . . . ?
C14 C13 C47 C50 -114(2) . . . . ?
C12 C13 C47 C50 66(2) . . . . ?
C18 C19 C51 C53 -54(3) . . . . ?
C20 C19 C51 C53 128(3) . . . . ?
C18 C19 C51 C54' 154.0(15) . . . . ?
C20 C19 C51 C54' -24.4(18) . . . . ?
C18 C19 C51 C52' 28.1(19) . . . . ?
C20 C19 C51 C52' -150.2(17) . . . . ?
C18 C19 C51 C54 -179(3) . . . . ?
C20 C19 C51 C54 3(3) . . . . ?
C18 C19 C51 C52 65(3) . . . . ?
C20 C19 C51 C52 -113(3) . . . . ?
C18 C19 C51 C53' -88.5(14) . . . . ?
C20 C19 C51 C53' 93.1(15) . . . . ?
C25 C26 C55 C58' 179(2) . . . . ?
C27 C26 C55 C58' 2(2) . . . . ?
C25 C26 C55 C56 19(2) . . . . ?
C27 C26 C55 C56 -158.0(17) . . . . ?
C25 C26 C55 C58 143.3(18) . . . . ?
C27 C26 C55 C58 -34(2) . . . . ?
C25 C26 C55 C57' -53(2) . . . . ?
C27 C26 C55 C57' 129(2) . . . . ?
C25 C26 C55 C57 -100.2(19) . . . . ?
C27 C26 C55 C57 82.7(19) . . . . ?
C25 C26 C55 C56' 60(2) . . . . ?
C27 C26 C55 C56' -117(2) . . . . ?
C41 C42 C59 C61 -65(2) . . . . ?
C43 C42 C59 C61 114(2) . . . . ?
C41 C42 C59 C62' 152.7(15) . . . . ?
C43 C42 C59 C62' -28.9(18) . . . . ?
C41 C42 C59 C60' 24.8(19) . . . . ?
C43 C42 C59 C60' -156.8(17) . . . . ?
C41 C42 C59 C60 59(2) . . . . ?
C43 C42 C59 C60 -122.6(19) . . . . ?
C41 C42 C59 C62 172.7(18) . . . . ?
C43 C42 C59 C62 -9(2) . . . . ?
C41 C42 C59 C61' -90.5(14) . . . . ?
C43 C42 C59 C61' 87.8(16) . . . . ?
O1 C7 N1 C8 0.5(19) . . . . ?
C6 C7 N1 C8 177.4(10) . . . . ?
O1 C7 N1 Se1 -178.7(9) . . . . ?
C6 C7 N1 Se1 -1.8(13) . . . . ?
C9 C8 N1 C7 152.1(12) . . . . ?
C9 C8 N1 Se1 -28.7(16) . . . . ?
O5 C32 N2 C31 1(2) . . . . ?
C33 C32 N2 C31 -179.9(10) . . . . ?
O5 C32 N2 Se2 179.4(9) . . . . ?
C33 C32 N2 Se2 -1.9(13) . . . . ?
C30 C31 N2 C32 151.1(13) . . . . ?
C30 C31 N2 Se2 -27.0(17) . . . . ?
C15 C10 O2 C9 -108.2(11) . . . . ?
C11 C10 O2 C9 75.7(12) . . . . ?
C8 C9 O2 C10 88.9(15) . . . . ?
C28 C29 O4 C30 -109.9(11) . . . . ?
C24 C29 O4 C30 77.4(12) . . . . ?
C31 C30 O4 C29 92.0(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O5 0.93 2.43 3.074(15) 126.6 5_666 yes
C9 H9B Se1 0.97 2.97 3.793(15) 143.7 5_656 yes
C30 H30A Se2 0.97 2.95 3.791(15) 146.1 5_666 yes
C37 H37 O1 0.93 2.40 3.051(15) 127.4 5_656 yes
O3 H3A O4 0.82 2.26 3.060(10) 163.7 . yes
O6 H6 O4 0.82 2.61 2.999(9) 110.8 . yes
O6 H6 Se2 0.82 2.91 3.719(7) 170.3 . yes

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.131


# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration. 
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration and yielded a dataset of suboptimal quality.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  Se1      ..O5       .       2.73 Ang.  
RESPONSE: The short contact between these atoms is due to the presence
of an intermolecular C-H...O (C2-H2...O5/C37-H37...O1) interaction.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.195 Report
RESPONSE: The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration and yielded a dataset of suboptimal quality.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.50 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2530387'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
; IIT madras and VIT AP University 
India
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H70 N2 O6 Se2'
_chemical_formula_weight         1097.12

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-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                   44.443(7)
_cell_length_b                   12.6181(17)
_cell_length_c                   20.733(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.062(4)
_cell_angle_gamma                90
_cell_volume                     11278(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      21.97

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.363
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70882
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.2034
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.543
_diffrn_reflns_theta_max         22.143
_diffrn_reflns_theta_full        22.143
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6969
_reflns_number_gt                4443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX6/SAINT V8.42 (Bruker)'
_computing_data_reduction        'SAINT V8.42/XPREP (Bruker)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+489.0264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6969
_refine_ls_number_parameters     590
_refine_ls_number_restraints     1080
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.2802
_refine_ls_wR_factor_gt          0.2437
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48603(16) 0.0322(6) 0.6517(4) 0.023(2) Uani 1 1 d G U . . .
C2 C 0.46603(18) 0.0908(5) 0.6799(4) 0.028(2) Uani 1 1 d G U . . .
H2 H 0.466323 0.166028 0.678249 0.034 Uiso 1 1 calc R U . . .
C3 C 0.44558(17) 0.0393(6) 0.7106(4) 0.035(2) Uani 1 1 d G U . . .
H3 H 0.431910 0.079342 0.729857 0.042 Uiso 1 1 calc R U . . .
C4 C 0.44515(16) -0.0708(7) 0.7130(4) 0.035(2) Uani 1 1 d G U . . .
H4 H 0.431177 -0.105943 0.733946 0.042 Uiso 1 1 calc R U . . .
C5 C 0.46515(18) -0.1293(5) 0.6848(4) 0.029(2) Uani 1 1 d G U . . .
H5 H 0.464856 -0.204543 0.686425 0.035 Uiso 1 1 calc R U . . .
C6 C 0.48560(16) -0.0778(6) 0.6541(4) 0.0212(19) Uani 1 1 d G U . . .
C7 C 0.5088(3) -0.1336(10) 0.6262(6) 0.025(2) Uani 1 1 d . U . . .
C8 C 0.5496(3) -0.1061(11) 0.5723(7) 0.036(2) Uani 1 1 d . U . . .
H8A H 0.543072 -0.176847 0.553321 0.043 Uiso 1 1 calc R U . . .
H8B H 0.568880 -0.115267 0.607746 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5563(4) -0.0352(11) 0.5182(7) 0.038(3) Uani 1 1 d . U . . .
H9A H 0.566562 -0.078218 0.489796 0.046 Uiso 1 1 calc R U . . .
H9B H 0.536279 -0.010207 0.489945 0.046 Uiso 1 1 calc R U . . .
C10 C 0.60724(14) 0.0374(7) 0.5588(4) 0.028(2) Uani 1 1 d G U . . .
C11 C 0.62331(18) 0.0289(7) 0.5093(3) 0.029(2) Uani 1 1 d G U . . .
C12 C 0.65551(18) 0.0230(8) 0.5262(3) 0.033(2) Uani 1 1 d G U . . .
H12 H 0.666492 0.017233 0.492368 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67163(14) 0.0256(8) 0.5926(4) 0.038(2) Uani 1 1 d G U . . .
C14 C 0.65555(18) 0.0341(8) 0.6422(3) 0.035(2) Uani 1 1 d G U . . .
H14 H 0.666574 0.035854 0.687566 0.042 Uiso 1 1 calc R U . . .
C15 C 0.62336(18) 0.0400(7) 0.6252(3) 0.029(2) Uani 1 1 d G U . . .
C16 C 0.6069(3) 0.0600(11) 0.6818(6) 0.031(2) Uani 1 1 d . U . . .
H16A H 0.584214 0.059784 0.663079 0.037 Uiso 1 1 calc R U . . .
H16B H 0.611991 0.001511 0.714469 0.037 Uiso 1 1 calc R U . . .
C17 C 0.61636(19) 0.1645(5) 0.7172(4) 0.028(2) Uani 1 1 d G U . . .
C18 C 0.63699(19) 0.1662(5) 0.7794(4) 0.030(2) Uani 1 1 d G U . . .
H18 H 0.643871 0.101543 0.801660 0.036 Uiso 1 1 calc R U . . .
C19 C 0.64753(17) 0.2623(7) 0.8092(3) 0.032(2) Uani 1 1 d G U . . .
C20 C 0.63746(19) 0.3569(5) 0.7766(4) 0.027(2) Uani 1 1 d G U . . .
H20 H 0.644667 0.422625 0.796937 0.033 Uiso 1 1 calc R U . . .
C21 C 0.61683(19) 0.3553(5) 0.7144(4) 0.026(2) Uani 1 1 d G U . . .
C22 C 0.60628(16) 0.2591(6) 0.6846(3) 0.026(2) Uani 1 1 d G U . . .
C23 C 0.6068(3) 0.4595(11) 0.6762(6) 0.029(2) Uani 1 1 d . U . . .
H23A H 0.584002 0.459451 0.657846 0.035 Uiso 1 1 calc R U . . .
H23B H 0.612128 0.520504 0.706919 0.035 Uiso 1 1 calc R U . . .
C24 C 0.62325(17) 0.4704(7) 0.6194(3) 0.026(2) Uani 1 1 d G U . . .
C25 C 0.65546(17) 0.4753(8) 0.6363(3) 0.032(2) Uani 1 1 d G U . . .
H25 H 0.666389 0.480991 0.681593 0.039 Uiso 1 1 calc R U . . .
C26 C 0.67168(14) 0.4717(8) 0.5868(4) 0.039(2) Uani 1 1 d G U . . .
C27 C 0.65568(17) 0.4633(8) 0.5205(3) 0.034(2) Uani 1 1 d G U . . .
H27 H 0.666766 0.460914 0.486690 0.040 Uiso 1 1 calc R U . . .
C28 C 0.62347(17) 0.4585(7) 0.5036(3) 0.028(2) Uani 1 1 d G U . . .
C29 C 0.60725(13) 0.4620(7) 0.5531(3) 0.024(2) Uani 1 1 d G U . . .
C30 C 0.5564(4) 0.5360(11) 0.5410(7) 0.040(3) Uani 1 1 d . U . . .
H30A H 0.567143 0.579986 0.579171 0.048 Uiso 1 1 calc R U . . .
H30B H 0.536550 0.512128 0.549793 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5495(4) 0.6028(11) 0.4808(7) 0.041(3) Uani 1 1 d . U . . .
H31A H 0.543178 0.673874 0.492912 0.050 Uiso 1 1 calc R U . . .
H31B H 0.568732 0.611514 0.465410 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5091(3) 0.6326(10) 0.3830(6) 0.028(2) Uani 1 1 d . U . . .
C33 C 0.48559(16) 0.5790(6) 0.3307(3) 0.024(2) Uani 1 1 d G U . . .
C34 C 0.46523(18) 0.6309(5) 0.2789(4) 0.028(2) Uani 1 1 d G U . . .
H34 H 0.465013 0.706129 0.277027 0.034 Uiso 1 1 calc R U . . .
C35 C 0.44517(17) 0.5727(7) 0.2297(3) 0.035(3) Uani 1 1 d G U . . .
H35 H 0.431249 0.608198 0.194197 0.042 Uiso 1 1 calc R U . . .
C36 C 0.44548(17) 0.4626(7) 0.2323(3) 0.035(3) Uani 1 1 d G U . . .
H36 H 0.431773 0.422890 0.198702 0.042 Uiso 1 1 calc R U . . .
C37 C 0.46585(19) 0.4107(5) 0.2842(4) 0.029(2) Uani 1 1 d G U . . .
H37 H 0.466061 0.335511 0.286037 0.035 Uiso 1 1 calc R U . . .
C38 C 0.48590(16) 0.4689(6) 0.3334(3) 0.024(2) Uani 1 1 d G U . . .
C39 C 0.6062(3) 0.4412(11) 0.4301(6) 0.028(2) Uani 1 1 d . U . . .
H39A H 0.583529 0.441487 0.426063 0.034 Uiso 1 1 calc R U . . .
H39B H 0.611106 0.499952 0.402702 0.034 Uiso 1 1 calc R U . . .
C40 C 0.61574(19) 0.3355(5) 0.4046(4) 0.026(2) Uani 1 1 d G U . . .
C41 C 0.63639(19) 0.3337(5) 0.3639(4) 0.029(2) Uani 1 1 d G U . . .
H41 H 0.643271 0.398234 0.348711 0.035 Uiso 1 1 calc R U . . .
C42 C 0.64698(17) 0.2374(7) 0.3454(4) 0.032(2) Uani 1 1 d G U . . .
C43 C 0.63692(19) 0.1430(5) 0.3676(4) 0.030(2) Uani 1 1 d G U . . .
H43 H 0.644157 0.077186 0.354982 0.035 Uiso 1 1 calc R U . . .
C44 C 0.61627(19) 0.1448(5) 0.4083(4) 0.026(2) Uani 1 1 d G U . . .
C45 C 0.60568(16) 0.2411(7) 0.4268(3) 0.027(2) Uani 1 1 d G U . . .
C46 C 0.6067(3) 0.0404(11) 0.4346(6) 0.030(2) Uani 1 1 d . U . . .
H46A H 0.612502 -0.019527 0.409223 0.036 Uiso 1 1 calc R U . . .
H46B H 0.583975 0.038906 0.429079 0.036 Uiso 1 1 calc R U . . .
C47 C 0.7082(4) 0.0186(16) 0.6097(9) 0.061(3) Uani 1 1 d . U . . .
C48 C 0.7161(4) -0.1011(17) 0.6105(11) 0.081(5) Uani 1 1 d . U . . .
H48A H 0.710359 -0.128886 0.565014 0.122 Uiso 1 1 calc R U . . .
H48B H 0.704445 -0.139078 0.637882 0.122 Uiso 1 1 calc R U . . .
H48C H 0.738349 -0.111102 0.629123 0.122 Uiso 1 1 calc R U . . .
C49 C 0.7228(4) 0.0547(17) 0.6804(8) 0.072(5) Uani 1 1 d . U . . .
H49A H 0.745470 0.049897 0.688835 0.109 Uiso 1 1 calc R U . . .
H49B H 0.715602 0.009325 0.711893 0.109 Uiso 1 1 calc R U . . .
H49C H 0.716877 0.128320 0.685982 0.109 Uiso 1 1 calc R U . . .
C50 C 0.7217(4) 0.070(2) 0.5614(10) 0.093(6) Uani 1 1 d . U . . .
H50A H 0.718111 0.146689 0.562305 0.140 Uiso 1 1 calc R U . . .
H50B H 0.712134 0.042526 0.516946 0.140 Uiso 1 1 calc R U . . .
H50C H 0.744072 0.056253 0.572021 0.140 Uiso 1 1 calc R U . . .
C51 C 0.6700(4) 0.2625(13) 0.8801(7) 0.043(3) Uani 1 1 d . U . . .
C52 C 0.6920(4) 0.1664(16) 0.8910(9) 0.076(5) Uani 1 1 d . U . . .
H52A H 0.706273 0.171216 0.935032 0.114 Uiso 1 1 calc R U . . .
H52B H 0.703789 0.165665 0.856798 0.114 Uiso 1 1 calc R U . . .
H52C H 0.679764 0.101096 0.888082 0.114 Uiso 1 1 calc R U . . .
C53 C 0.6516(4) 0.2597(15) 0.9327(7) 0.056(4) Uani 1 1 d . U . . .
H53A H 0.639801 0.193359 0.928852 0.084 Uiso 1 1 calc R U . . .
H53B H 0.637194 0.319858 0.926260 0.084 Uiso 1 1 calc R U . . .
H53C H 0.665765 0.264092 0.976873 0.084 Uiso 1 1 calc R U . . .
C54 C 0.6916(4) 0.3621(15) 0.8898(9) 0.074(5) Uani 1 1 d . U . . .
H54A H 0.678996 0.426225 0.888700 0.111 Uiso 1 1 calc R U . . .
H54B H 0.702457 0.365176 0.854039 0.111 Uiso 1 1 calc R U . . .
H54C H 0.706731 0.357431 0.932794 0.111 Uiso 1 1 calc R U . . .
C55 C 0.7076(4) 0.4733(17) 0.6055(9) 0.062(3) Uani 1 1 d . U . . .
C56 C 0.7201(4) 0.413(2) 0.6691(9) 0.096(6) Uani 1 1 d . U . . .
H56A H 0.716560 0.336984 0.660907 0.144 Uiso 1 1 calc R U . . .
H56B H 0.709530 0.436469 0.702835 0.144 Uiso 1 1 calc R U . . .
H56C H 0.742442 0.426269 0.684821 0.144 Uiso 1 1 calc R U . . .
C57 C 0.7174(4) 0.5889(18) 0.6231(11) 0.090(5) Uani 1 1 d . U . . .
H57A H 0.740013 0.594713 0.632602 0.134 Uiso 1 1 calc R U . . .
H57B H 0.710295 0.610670 0.662348 0.134 Uiso 1 1 calc R U . . .
H57C H 0.707992 0.635040 0.585551 0.134 Uiso 1 1 calc R U . . .
C58 C 0.7217(4) 0.439(2) 0.5515(10) 0.088(5) Uani 1 1 d . U . . .
H58A H 0.718160 0.362559 0.543713 0.132 Uiso 1 1 calc R U . . .
H58B H 0.744095 0.452577 0.564171 0.132 Uiso 1 1 calc R U . . .
H58C H 0.712321 0.477775 0.510776 0.132 Uiso 1 1 calc R U . . .
C59 C 0.6688(3) 0.2377(13) 0.2968(7) 0.044(3) Uani 1 1 d . U . . .
C60 C 0.6902(4) 0.3327(16) 0.3099(10) 0.076(5) Uani 1 1 d . U . . .
H60A H 0.705828 0.326165 0.284067 0.114 Uiso 1 1 calc R U . . .
H60B H 0.700446 0.335988 0.357401 0.114 Uiso 1 1 calc R U . . .
H60C H 0.678090 0.397588 0.296854 0.114 Uiso 1 1 calc R U . . .
C61 C 0.6499(4) 0.2390(16) 0.2255(7) 0.061(4) Uani 1 1 d . U . . .
H61A H 0.637951 0.173141 0.215851 0.092 Uiso 1 1 calc R U . . .
H61B H 0.663800 0.245325 0.195563 0.092 Uiso 1 1 calc R U . . .
H61C H 0.635612 0.299537 0.218749 0.092 Uiso 1 1 calc R U . . .
C62 C 0.6885(4) 0.1342(15) 0.3066(9) 0.061(4) Uani 1 1 d . U . . .
H62A H 0.674945 0.073275 0.291356 0.091 Uiso 1 1 calc R U . . .
H62B H 0.698676 0.125501 0.353843 0.091 Uiso 1 1 calc R U . . .
H62C H 0.704229 0.138715 0.280841 0.091 Uiso 1 1 calc R U . . .
N1 N 0.5253(3) -0.0617(8) 0.6012(5) 0.030(2) Uani 1 1 d . U . . .
N2 N 0.5251(3) 0.5623(8) 0.4251(5) 0.033(2) Uani 1 1 d . U . . .
O1 O 0.5116(2) -0.2301(7) 0.6227(5) 0.039(2) Uani 1 1 d . U . . .
O2 O 0.5754(2) 0.0554(7) 0.5416(4) 0.0282(18) Uani 1 1 d . U . . .
O3 O 0.58508(19) 0.2528(7) 0.6234(4) 0.0267(19) Uani 1 1 d . U . . .
H3A H 0.584331 0.311245 0.603672 0.040 Uiso 1 1 calc R U . . .
O4 O 0.5751(2) 0.4447(7) 0.5376(4) 0.0266(18) Uani 1 1 d . U . . .
O5 O 0.5118(2) 0.7298(7) 0.3895(5) 0.039(2) Uani 1 1 d . U . . .
O6 O 0.58511(18) 0.2474(7) 0.4667(4) 0.028(2) Uani 1 1 d . U . . .
H6 H 0.580428 0.186075 0.476600 0.042 Uiso 1 1 calc R U . . .
Se1 Se 0.51660(3) 0.08304(10) 0.61030(6) 0.0245(4) Uani 1 1 d . U . . .
Se2 Se 0.51664(3) 0.41703(10) 0.40737(6) 0.0246(4) Uani 1 1 d . U . . .


_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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 Se1 1.887(5) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.477(14) . ?
C7 O1 1.229(15) . ?
C7 N1 1.346(16) . ?
C8 N1 1.471(17) . ?
C8 C9 1.518(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.436(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 O2 1.393(11) . ?
C11 C12 1.3900 . ?
C11 C46 1.551(14) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C47 1.579(18) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.545(14) . ?
C16 C17 1.518(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C51 1.564(15) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C23 1.544(14) . ?
C22 O3 1.387(9) . ?
C23 C24 1.537(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C55 1.550(18) . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 C39 1.546(13) . ?
C29 O4 1.405(10) . ?
C30 O4 1.431(15) . ?
C30 C31 1.475(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.469(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.236(15) . ?
C32 N2 1.325(16) . ?
C32 C33 1.473(14) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 Se2 1.905(5) . ?
C39 C40 1.532(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C59 1.558(14) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C46 1.526(14) . ?
C45 O6 1.376(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.44(2) . ?
C47 C49 1.52(2) . ?
C47 C48 1.55(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.52(2) . ?
C51 C52 1.54(2) . ?
C51 C54 1.56(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58 1.48(2) . ?
C55 C56 1.51(3) . ?
C55 C57 1.54(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.51(2) . ?
C59 C60 1.51(2) . ?
C59 C62 1.56(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Se1 1.886(10) . ?
N2 Se2 1.889(11) . ?
O3 H3A 0.8400 . ?
O6 H6 0.8400 . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 Se1 128.0(4) . . ?
C6 C1 Se1 112.0(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 123.5(7) . . ?
C1 C6 C7 116.4(7) . . ?
O1 C7 N1 125.0(12) . . ?
O1 C7 C6 125.8(11) . . ?
N1 C7 C6 109.1(10) . . ?
N1 C8 C9 111.8(12) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 C8 115.1(11) . . ?
O2 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
O2 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 O2 119.8(6) . . ?
C15 C10 O2 119.8(6) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C46 117.8(7) . . ?
C10 C11 C46 121.7(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C47 118.4(8) . . ?
C14 C13 C47 121.6(8) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C16 117.7(7) . . ?
C10 C15 C16 122.1(7) . . ?
C17 C16 C15 112.5(9) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 120.3(7) . . ?
C22 C17 C16 119.5(7) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C51 119.2(8) . . ?
C20 C19 C51 120.8(8) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 120.4(7) . . ?
C22 C21 C23 119.5(7) . . ?
O3 C22 C21 122.4(7) . . ?
O3 C22 C17 117.5(7) . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C21 109.6(9) . . ?
C24 C23 H23A 109.8 . . ?
C21 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C21 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C23 117.7(7) . . ?
C29 C24 C23 121.8(7) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C55 119.8(8) . . ?
C25 C26 C55 120.2(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C39 119.3(7) . . ?
C29 C28 C39 120.6(7) . . ?
C28 C29 C24 120.0 . . ?
C28 C29 O4 120.5(6) . . ?
C24 C29 O4 119.0(6) . . ?
O4 C30 C31 115.0(12) . . ?
O4 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
O4 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N2 C31 C30 115.4(13) . . ?
N2 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
O5 C32 N2 124.8(13) . . ?
O5 C32 C33 124.6(11) . . ?
N2 C32 C33 110.4(11) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 124.4(7) . . ?
C38 C33 C32 115.5(7) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 Se2 128.0(4) . . ?
C33 C38 Se2 112.0(4) . . ?
C40 C39 C28 110.5(9) . . ?
C40 C39 H39A 109.6 . . ?
C28 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C28 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 120.2(7) . . ?
C45 C40 C39 119.6(7) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C59 121.1(8) . . ?
C41 C42 C59 118.8(8) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C46 121.0(7) . . ?
C43 C44 C46 119.0(7) . . ?
O6 C45 C44 122.4(7) . . ?
O6 C45 C40 117.6(7) . . ?
C44 C45 C40 120.0 . . ?
C44 C46 C11 109.3(9) . . ?
C44 C46 H46A 109.8 . . ?
C11 C46 H46A 109.8 . . ?
C44 C46 H46B 109.8 . . ?
C11 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C50 C47 C49 112.4(17) . . ?
C50 C47 C48 108.4(18) . . ?
C49 C47 C48 103.9(16) . . ?
C50 C47 C13 113.5(14) . . ?
C49 C47 C13 112.0(14) . . ?
C48 C47 C13 105.9(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 108.1(14) . . ?
C53 C51 C54 110.3(14) . . ?
C52 C51 C54 105.6(14) . . ?
C53 C51 C19 110.0(11) . . ?
C52 C51 C19 112.0(12) . . ?
C54 C51 C19 110.7(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 C56 112.3(18) . . ?
C58 C55 C57 108.3(17) . . ?
C56 C55 C57 104.4(17) . . ?
C58 C55 C26 114.1(14) . . ?
C56 C55 C26 110.5(14) . . ?
C57 C55 C26 106.5(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 110.0(15) . . ?
C61 C59 C42 110.4(11) . . ?
C60 C59 C42 110.3(12) . . ?
C61 C59 C62 107.3(14) . . ?
C60 C59 C62 109.3(14) . . ?
C42 C59 C62 109.3(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C7 N1 C8 115.1(11) . . ?
C7 N1 Se1 118.0(9) . . ?
C8 N1 Se1 126.8(8) . . ?
C32 N2 C31 117.4(11) . . ?
C32 N2 Se2 118.2(9) . . ?
C31 N2 Se2 124.4(9) . . ?
C10 O2 C9 115.9(10) . . ?
C22 O3 H3A 109.5 . . ?
C29 O4 C30 115.8(10) . . ?
C45 O6 H6 109.5 . . ?
N1 Se1 C1 84.5(4) . . ?
N2 Se2 C38 83.9(4) . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
Se1 C1 C2 C3 -177.7(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 176.5(9) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Se1 C1 C6 C5 178.0(5) . . . . ?
C2 C1 C6 C7 -176.8(8) . . . . ?
Se1 C1 C6 C7 1.2(8) . . . . ?
C5 C6 C7 O1 4.8(17) . . . . ?
C1 C6 C7 O1 -178.5(11) . . . . ?
C5 C6 C7 N1 -178.9(8) . . . . ?
C1 C6 C7 N1 -2.3(12) . . . . ?
N1 C8 C9 O2 78.6(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
O2 C10 C11 C12 172.7(9) . . . . ?
C15 C10 C11 C46 -172.0(9) . . . . ?
O2 C10 C11 C46 0.8(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C46 C11 C12 C13 172.3(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C47 179.9(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C47 C13 C14 C15 -179.9(12) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C16 -174.3(9) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
O2 C10 C15 C14 -172.7(9) . . . . ?
C11 C10 C15 C16 174.1(9) . . . . ?
O2 C10 C15 C16 1.3(10) . . . . ?
C14 C15 C16 C17 60.8(11) . . . . ?
C10 C15 C16 C17 -113.4(9) . . . . ?
C15 C16 C17 C18 -103.6(9) . . . . ?
C15 C16 C17 C22 71.1(11) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 174.7(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C51 178.4(9) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C51 C19 C20 C21 -178.3(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C23 -176.9(9) . . . . ?
C20 C21 C22 O3 178.2(8) . . . . ?
C23 C21 C22 O3 -4.8(10) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C23 C21 C22 C17 177.0(9) . . . . ?
C18 C17 C22 O3 -178.3(8) . . . . ?
C16 C17 C22 O3 7.0(9) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 -174.7(9) . . . . ?
C20 C21 C23 C24 105.0(9) . . . . ?
C22 C21 C23 C24 -71.9(11) . . . . ?
C21 C23 C24 C25 -61.4(11) . . . . ?
C21 C23 C24 C29 110.5(9) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 172.0(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C55 -177.9(12) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C55 C26 C27 C28 177.9(12) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C39 -175.7(9) . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C39 C28 C29 C24 175.7(9) . . . . ?
C27 C28 C29 O4 -172.5(9) . . . . ?
C39 C28 C29 O4 3.2(10) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 -171.6(9) . . . . ?
C25 C24 C29 O4 172.6(8) . . . . ?
C23 C24 C29 O4 1.0(10) . . . . ?
O4 C30 C31 N2 77.7(17) . . . . ?
O5 C32 C33 C34 5.8(17) . . . . ?
N2 C32 C33 C34 -179.5(8) . . . . ?
O5 C32 C33 C38 -178.0(11) . . . . ?
N2 C32 C33 C38 -3.4(13) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 176.0(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C37 C38 Se2 -177.8(6) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 -176.3(9) . . . . ?
C34 C33 C38 Se2 178.1(5) . . . . ?
C32 C33 C38 Se2 1.8(8) . . . . ?
C27 C28 C39 C40 60.7(11) . . . . ?
C29 C28 C39 C40 -115.0(9) . . . . ?
C28 C39 C40 C41 -103.0(9) . . . . ?
C28 C39 C40 C45 71.7(11) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C42 174.7(9) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C59 176.9(9) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C59 C42 C43 C44 -176.8(9) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C46 -177.2(9) . . . . ?
C43 C44 C45 O6 179.6(8) . . . . ?
C46 C44 C45 O6 -3.2(10) . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C46 C44 C45 C40 177.2(9) . . . . ?
C41 C40 C45 O6 -179.6(8) . . . . ?
C39 C40 C45 O6 5.7(9) . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C39 C40 C45 C44 -174.7(9) . . . . ?
C45 C44 C46 C11 -71.7(11) . . . . ?
C43 C44 C46 C11 105.5(9) . . . . ?
C12 C11 C46 C44 -63.2(11) . . . . ?
C10 C11 C46 C44 108.9(9) . . . . ?
C12 C13 C47 C50 34(2) . . . . ?
C14 C13 C47 C50 -145.7(15) . . . . ?
C12 C13 C47 C49 163.0(12) . . . . ?
C14 C13 C47 C49 -17.1(19) . . . . ?
C12 C13 C47 C48 -84.4(14) . . . . ?
C14 C13 C47 C48 95.5(14) . . . . ?
C18 C19 C51 C53 -86.4(13) . . . . ?
C20 C19 C51 C53 91.9(13) . . . . ?
C18 C19 C51 C52 33.8(16) . . . . ?
C20 C19 C51 C52 -147.9(12) . . . . ?
C18 C19 C51 C54 151.4(11) . . . . ?
C20 C19 C51 C54 -30.3(15) . . . . ?
C27 C26 C55 C58 -15(2) . . . . ?
C25 C26 C55 C58 163.3(14) . . . . ?
C27 C26 C55 C56 -142.4(14) . . . . ?
C25 C26 C55 C56 36(2) . . . . ?
C27 C26 C55 C57 104.8(14) . . . . ?
C25 C26 C55 C57 -77.3(15) . . . . ?
C43 C42 C59 C61 90.5(14) . . . . ?
C41 C42 C59 C61 -86.3(13) . . . . ?
C43 C42 C59 C60 -147.7(12) . . . . ?
C41 C42 C59 C60 35.5(16) . . . . ?
C43 C42 C59 C62 -27.4(14) . . . . ?
C41 C42 C59 C62 155.8(10) . . . . ?
O1 C7 N1 C8 -4(2) . . . . ?
C6 C7 N1 C8 179.3(10) . . . . ?
O1 C7 N1 Se1 178.6(11) . . . . ?
C6 C7 N1 Se1 2.3(14) . . . . ?
C9 C8 N1 C7 152.4(12) . . . . ?
C9 C8 N1 Se1 -30.9(16) . . . . ?
O5 C32 N2 C31 -5(2) . . . . ?
C33 C32 N2 C31 -179.6(11) . . . . ?
O5 C32 N2 Se2 178.1(11) . . . . ?
C33 C32 N2 Se2 3.5(14) . . . . ?
C30 C31 N2 C32 152.5(13) . . . . ?
C30 C31 N2 Se2 -30.8(17) . . . . ?
C11 C10 O2 C9 78.1(10) . . . . ?
C15 C10 O2 C9 -109.1(9) . . . . ?
C8 C9 O2 C10 82.8(14) . . . . ?
C28 C29 O4 C30 -108.9(9) . . . . ?
C24 C29 O4 C30 78.5(10) . . . . ?
C31 C30 O4 C29 83.9(14) . . . . ?
C7 N1 Se1 C1 -1.4(10) . . . . ?
C8 N1 Se1 C1 -178.0(11) . . . . ?
C2 C1 Se1 N1 177.8(6) . . . . ?
C6 C1 Se1 N1 0.0(5) . . . . ?
C32 N2 Se2 C38 -2.2(10) . . . . ?
C31 N2 Se2 C38 -178.9(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O5 0.95 2.31 2.977(12) 127.1 5_666 yes
C9 H9B Se1 0.99 2.88 3.709(15) 141.5 5_656 yes
C30 H30B Se2 0.99 2.86 3.705(15) 143.3 5_666 yes
C37 H37 O1 0.95 2.33 2.997(12) 126.9 5_656 yes
O3 H3A O4 0.84 2.15 2.974(12) 168.0 . yes
O6 H6 O2 0.84 2.18 2.966(12) 156.8 . yes
C2 H2 O5 0.95 2.31 2.977(12) 127.1 5_666 yes
C9 H9B Se1 0.99 2.88 3.709(15) 141.5 5_656 yes
C30 H30B Se2 0.99 2.86 3.705(15) 143.3 5_666 yes
C37 H37 O1 0.95 2.33 2.997(12) 126.9 5_656 yes
O3 H3A O4 0.84 2.15 2.974(12) 168.0 . yes
O6 H6 O2 0.84 2.18 2.966(12) 156.8 . yes

_refine_diff_density_max         0.751
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.160


# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration. 
;
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration and yielded a dataset of suboptimal quality.
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  Se1      ..O5       .       2.68 Ang.  
RESPONSE: The short contact between these atoms is due to the presence
of an intermolecular C-H...O (C2-H2...O5/C37-H37...O1) interaction.
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.203 Report
RESPONSE: The crystal diffracted weakly at higher angles, 
necessitating the application of a resolution cutoff of 0.95 Angstrom
during data integration and yielded a dataset of suboptimal quality.
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01511 Ang.  
RESPONSE: The crystal diffracted weakly and yielded a dataset of 
suboptimal quality.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.54 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
