# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_complex-c1
_audit_block_doi                 10.5517/ccdc.csd.cc1lvgjf
_database_code_depnum_ccdc_archive 'CCDC 1485195'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Br4 Hg2 N4 Se, C2 H6 O S'
_chemical_formula_sum            'C34 H36 Br4 Hg2 N4 O S Se'
_chemical_formula_weight         1348.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3:r'
_space_group_name_Hall           'P 3*'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'

_cell_length_a                   19.153(3)
_cell_length_b                   19.153(3)
_cell_length_c                   19.153(3)
_cell_angle_alpha                116.8770(10)
_cell_angle_beta                 116.8770(10)
_cell_angle_gamma                116.8770(10)
_cell_volume                     3158.7(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10506
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.021
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessings, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8862
_reflns_number_total             9631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 
;
 Flack x determined using 3676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C34B \\sim S1-C34A \\sim S1-C33B \\sim S1-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) = Uanis(C33B) = Uanis(C34A) = Uanis(C34B)
4. Others
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=1-FVAR(1)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C17(H17A,H17B), C26(H26A,H26B), C18(H18A,
 H18B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C10(H10), C24(H24), C21(H21), C12(H12), C22(H22),
 C5(H5), C6(H6), C28(H28), C14(H14), C31(H31), C32(H32), C23(H23), C30(H30),
 C29(H29), C13(H13)
5.c Idealised Me refined as rotating group:
 C33B(H33A,H33B,H33C), C34B(H34A,H34B,H34C), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.54197(5) 0.14663(5) 0.56432(5) 0.02068(14) Uani 1 1 d . . . . .
Hg2 Hg 0.61670(5) -0.01948(5) 0.65203(5) 0.02850(16) Uani 1 1 d . . . . .
Se1 Se 0.41242(14) 0.07891(13) 0.61878(14) 0.0231(3) Uani 1 1 d . . . . .
Br2 Br 0.39330(15) -0.27770(15) 0.46849(16) 0.0305(3) Uani 1 1 d . . . . .
Br4 Br 0.68078(17) 0.16272(16) 0.82578(16) 0.0325(4) Uani 1 1 d . . . . .
Br1 Br 0.53433(15) -0.03662(14) 0.48007(15) 0.0254(3) Uani 1 1 d . . . . .
Br3 Br 0.8276(2) 0.0653(3) 0.7781(2) 0.0711(8) Uani 1 1 d . . . . .
S1 S 0.5277(6) 0.3136(7) 0.4985(7) 0.0682(19) Uani 1 1 d D . . . .
N3 N 0.2592(11) -0.0161(11) 0.3449(10) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.7585(10) 0.3992(11) 0.8664(11) 0.019(2) Uani 1 1 d . . . . .
N4 N 0.2704(12) -0.1047(11) 0.2408(11) 0.023(3) Uani 1 1 d . . . . .
C20 C 0.1359(16) -0.1850(15) 0.1379(15) 0.025(3) Uani 1 1 d . . . . .
C19 C 0.3401(14) -0.0060(14) 0.3613(14) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.5952(12) 0.3286(12) 0.5960(11) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.9624(14) 0.6039(13) 1.1307(13) 0.023(3) Uani 1 1 d . . . . .
H3 H 0.9201 0.6120 1.1385 0.027 Uiso 1 1 calc R . . . .
C2 C 0.8918(13) 0.5017(12) 1.0017(13) 0.019(3) Uani 1 1 d . . . . .
C16 C 0.5629(13) 0.2778(13) 0.8015(13) 0.018(3) Uani 1 1 d . . . . .
H16A H 0.5194 0.2906 0.8051 0.022 Uiso 1 1 calc R . . . .
H16B H 0.6166 0.2993 0.8746 0.022 Uiso 1 1 calc R . . . .
C4 C 1.0963(14) 0.6917(14) 1.2449(15) 0.027(3) Uani 1 1 d . . . . .
H4 H 1.1476 0.7627 1.3339 0.033 Uiso 1 1 calc R . . . .
N1 N 0.8513(11) 0.3740(11) 0.8486(12) 0.019(2) Uani 1 1 d . . . . .
C15 C 0.6616(13) 0.3807(13) 0.8364(13) 0.024(3) Uani 1 1 d . . . . .
H15A H 0.6075 0.3529 0.7581 0.029 Uiso 1 1 calc R . . . .
H15B H 0.7162 0.4715 0.9181 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2788(14) 0.0445(14) 0.5072(15) 0.025(3) Uani 1 1 d . . . . .
H17A H 0.1843 -0.0550 0.4252 0.030 Uiso 1 1 calc R . . . .
H17B H 0.2849 0.0979 0.5624 0.030 Uiso 1 1 calc R . . . .
C11 C 1.1626(15) 0.5692(15) 0.8993(14) 0.035(4) Uani 1 1 d . . . . .
H11 H 1.2504 0.6184 0.9533 0.043 Uiso 1 1 calc R . . . .
C10 C 1.0879(14) 0.4866(14) 0.8869(14) 0.029(3) Uani 1 1 d . . . . .
H10 H 1.1232 0.4777 0.9305 0.034 Uiso 1 1 calc R . . . .
C24 C 0.0072(15) -0.1844(16) 0.1342(15) 0.029(3) Uani 1 1 d . . . . .
H24 H 0.0015 -0.1457 0.1799 0.035 Uiso 1 1 calc R . . . .
C27 C 0.4190(15) -0.0198(14) 0.2479(14) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.1298(14) -0.1272(13) 0.2064(13) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.9526(13) 0.4885(13) 0.9924(13) 0.020(3) Uani 1 1 d . . . . .
C21 C 0.0210(15) -0.3025(14) -0.0048(14) 0.032(4) Uani 1 1 d . . . . .
H21 H 0.0239 -0.3446 -0.0522 0.038 Uiso 1 1 calc R . . . .
C12 C 1.113(2) 0.5821(17) 0.8360(18) 0.048(6) Uani 1 1 d . . . . .
H12 H 1.1657 0.6376 0.8443 0.058 Uiso 1 1 calc R . . . .
C22 C -0.0964(17) -0.3564(16) -0.0756(15) 0.040(4) Uani 1 1 d . . . . .
H22 H -0.1744 -0.4339 -0.1738 0.047 Uiso 1 1 calc R . . . .
C5 C 1.1608(14) 0.6809(14) 1.2358(15) 0.024(3) Uani 1 1 d . . . . .
H5 H 1.2546 0.7461 1.3180 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0877(14) 0.5752(15) 1.1070(15) 0.025(3) Uani 1 1 d . . . . .
H6 H 1.1271 0.5628 1.0977 0.029 Uiso 1 1 calc R . . . .
C9 C 0.9604(13) 0.4167(12) 0.8096(13) 0.020(3) Uani 1 1 d . . . . .
C26 C 0.3244(15) -0.1260(14) 0.2119(15) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.3740 -0.1229 0.2659 0.035 Uiso 1 1 calc R . . . .
H26B H 0.2456 -0.2188 0.1123 0.035 Uiso 1 1 calc R . . . .
C28 C 0.5588(14) 0.0743(16) 0.3552(14) 0.031(4) Uani 1 1 d . . . . .
H28 H 0.5933 0.0692 0.4040 0.037 Uiso 1 1 calc R . . . .
C1 C 0.7384(13) 0.3253(13) 0.7793(12) 0.016(3) Uani 1 1 d . . . . .
C14 C 0.9116(15) 0.4313(15) 0.7450(15) 0.027(3) Uani 1 1 d . . . . .
H14 H 0.8232 0.3815 0.6894 0.032 Uiso 1 1 calc R . . . .
C31 C 0.461(2) 0.0896(19) 0.210(2) 0.042(4) Uani 1 1 d . . . . .
H31 H 0.4259 0.0931 0.1598 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3012(15) 0.0839(14) 0.4582(15) 0.024(3) Uani 1 1 d . . . . .
H18A H 0.2467 0.0864 0.4234 0.029 Uiso 1 1 calc R . . . .
H18B H 0.4002 0.1781 0.5381 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8762(15) 0.3267(15) 0.7940(15) 0.024(3) Uani 1 1 d . . . . .
H8A H 0.7862 0.2304 0.6946 0.029 Uiso 1 1 calc R . . . .
H8B H 0.9253 0.3266 0.8434 0.029 Uiso 1 1 calc R . . . .
C32 C 0.371(2) -0.0117(19) 0.1765(19) 0.037(4) Uani 1 1 d . . . . .
H32 H 0.2760 -0.0760 0.1031 0.044 Uiso 1 1 calc R . . . .
C23 C -0.1065(16) -0.3042(19) -0.0119(17) 0.047(5) Uani 1 1 d . . . . .
H23 H -0.1928 -0.3491 -0.0668 0.057 Uiso 1 1 calc R . . . .
C30 C 0.598(2) 0.1837(19) 0.317(2) 0.051(5) Uani 1 1 d . . . . .
H30 H 0.6596 0.2527 0.3406 0.061 Uiso 1 1 calc R . . . .
C29 C 0.6476(18) 0.1771(17) 0.3896(17) 0.040(5) Uani 1 1 d . . . . .
H29 H 0.7433 0.2434 0.4642 0.048 Uiso 1 1 calc R . . . .
C13 C 0.9863(17) 0.5137(17) 0.7593(17) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.9528 0.5249 0.7179 0.037 Uiso 1 1 calc R . . . .
C33B C 0.622(9) 0.400(10) 0.505(11) 0.073(10) Uani 0.47(8) 1 d D . P A 2
H33A H 0.6944 0.4993 0.5893 0.110 Uiso 0.47(8) 1 calc GR . P A 2
H33B H 0.5606 0.3657 0.4237 0.110 Uiso 0.47(8) 1 calc GR . P A 2
H33C H 0.6643 0.3846 0.5059 0.110 Uiso 0.47(8) 1 calc GR . P A 2
C34B C 0.505(10) 0.392(9) 0.538(10) 0.073(10) Uani 0.47(8) 1 d D . P A 2
H34A H 0.4584 0.3615 0.5485 0.110 Uiso 0.47(8) 1 calc GR . P A 2
H34B H 0.4474 0.3670 0.4637 0.110 Uiso 0.47(8) 1 calc GR . P A 2
H34C H 0.5949 0.4928 0.6251 0.110 Uiso 0.47(8) 1 calc GR . P A 2
C33A C 0.650(7) 0.411(9) 0.533(10) 0.073(10) Uani 0.53(8) 1 d D . P A 1
H33D H 0.7419 0.4961 0.6332 0.110 Uiso 0.53(8) 1 calc GR . P A 1
H33E H 0.6297 0.4340 0.4992 0.110 Uiso 0.53(8) 1 calc GR . P A 1
H33F H 0.6484 0.3575 0.4864 0.110 Uiso 0.53(8) 1 calc GR . P A 1
C34A C 0.576(9) 0.447(6) 0.604(7) 0.073(10) Uani 0.53(8) 1 d D . P A 1
H34D H 0.5655 0.4450 0.6489 0.110 Uiso 0.53(8) 1 calc GR . P A 1
H34E H 0.5177 0.4369 0.5486 0.110 Uiso 0.53(8) 1 calc GR . P A 1
H34F H 0.6734 0.5360 0.6754 0.110 Uiso 0.53(8) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Se1 3.0952(17) . ?
Hg1 Br1 3.0243(17) . ?
Hg1 C19 2.127(14) . ?
Hg1 C1 2.106(12) . ?
Hg2 Br2 2.5833(16) . ?
Hg2 Br4 2.5871(18) . ?
Hg2 Br1 2.7020(17) . ?
Hg2 Br3 2.548(2) . ?
Se1 C16 1.992(13) . ?
Se1 C17 1.951(16) . ?
S1 O1 1.494(14) . ?
S1 C33B 1.71(3) . ?
S1 C34B 1.70(3) . ?
S1 C33A 1.71(3) . ?
S1 C34A 1.73(3) . ?
N3 C19 1.33(2) . ?
N3 C25 1.375(16) . ?
N3 C18 1.516(18) . ?
N2 C2 1.405(17) . ?
N2 C15 1.469(18) . ?
N2 C1 1.314(17) . ?
N4 C20 1.41(2) . ?
N4 C19 1.291(18) . ?
N4 C26 1.50(2) . ?
C20 C25 1.38(2) . ?
C20 C21 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.406(19) . ?
C3 C4 1.38(2) . ?
C2 C7 1.37(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.48(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
N1 C7 1.421(17) . ?
N1 C1 1.330(18) . ?
N1 C8 1.459(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.53(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.38(2) . ?
C11 C12 1.37(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C24 C23 1.42(2) . ?
C27 C26 1.47(2) . ?
C27 C28 1.40(2) . ?
C27 C32 1.39(2) . ?
C7 C6 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.35(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C9 C14 1.41(2) . ?
C9 C8 1.50(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.41(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.35(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(3) . ?
C31 C30 1.37(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C32 H32 0.9500 . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.38(3) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1 Se1 101.23(4) . . ?
C19 Hg1 Se1 87.0(4) . . ?
C19 Hg1 Br1 95.4(4) . . ?
C1 Hg1 Se1 88.1(4) . . ?
C1 Hg1 Br1 98.7(4) . . ?
C1 Hg1 C19 165.7(6) . . ?
Br2 Hg2 Br4 119.99(6) . . ?
Br2 Hg2 Br1 98.02(5) . . ?
Br4 Hg2 Br1 102.23(5) . . ?
Br3 Hg2 Br2 112.89(9) . . ?
Br3 Hg2 Br4 110.26(8) . . ?
Br3 Hg2 Br1 112.11(8) . . ?
C16 Se1 Hg1 93.2(4) . . ?
C17 Se1 Hg1 95.7(5) . . ?
C17 Se1 C16 98.0(6) . . ?
Hg2 Br1 Hg1 109.00(5) . . ?
O1 S1 C33B 117(3) . . ?
O1 S1 C34B 113(3) . . ?
O1 S1 C33A 104(3) . . ?
O1 S1 C34A 96(2) . . ?
C34B S1 C33B 97(4) . . ?
C33A S1 C34A 92(4) . . ?
C19 N3 C25 110.3(13) . . ?
C19 N3 C18 126.9(11) . . ?
C25 N3 C18 122.6(13) . . ?
C2 N2 C15 122.4(11) . . ?
C1 N2 C2 108.8(11) . . ?
C1 N2 C15 128.8(11) . . ?
C20 N4 C26 123.9(12) . . ?
C19 N4 C20 109.3(13) . . ?
C19 N4 C26 126.5(13) . . ?
C25 C20 N4 106.2(12) . . ?
C21 C20 N4 132.8(16) . . ?
C21 C20 C25 120.9(15) . . ?
N3 C19 Hg1 118.7(10) . . ?
N4 C19 Hg1 132.1(12) . . ?
N4 C19 N3 108.9(13) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
C4 C3 C2 116.1(15) . . ?
N2 C2 C3 131.8(14) . . ?
C7 C2 N2 107.3(11) . . ?
C7 C2 C3 120.9(13) . . ?
Se1 C16 H16A 108.1 . . ?
Se1 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C15 C16 Se1 117.0(10) . . ?
C15 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.0(15) . . ?
C5 C4 H4 118.5 . . ?
C7 N1 C8 123.1(12) . . ?
C1 N1 C7 108.6(12) . . ?
C1 N1 C8 128.3(12) . . ?
N2 C15 C16 116.2(13) . . ?
N2 C15 H15A 108.2 . . ?
N2 C15 H15B 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
Se1 C17 H17A 108.9 . . ?
Se1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 Se1 113.5(10) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C10 121.8(16) . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(16) . . ?
C9 C10 H10 120.6 . . ?
C25 C24 H24 122.7 . . ?
C25 C24 C23 114.6(16) . . ?
C23 C24 H24 122.7 . . ?
C28 C27 C26 119.9(15) . . ?
C32 C27 C26 120.8(15) . . ?
C32 C27 C28 119.4(15) . . ?
N3 C25 C20 105.2(13) . . ?
N3 C25 C24 133.0(15) . . ?
C20 C25 C24 121.7(13) . . ?
C2 C7 N1 105.5(11) . . ?
C2 C7 C6 123.8(13) . . ?
C6 C7 N1 130.7(14) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.0(17) . . ?
C22 C21 H21 121.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(16) . . ?
C13 C12 H12 120.0 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.5(15) . . ?
C23 C22 H22 118.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 H6 122.2 . . ?
C5 C6 C7 115.6(15) . . ?
C5 C6 H6 122.2 . . ?
C10 C9 C14 118.4(14) . . ?
C10 C9 C8 120.7(14) . . ?
C14 C9 C8 120.9(14) . . ?
N4 C26 H26A 109.3 . . ?
N4 C26 H26B 109.3 . . ?
C27 C26 N4 111.6(13) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(17) . . ?
C29 C28 H28 120.7 . . ?
N2 C1 Hg1 120.1(10) . . ?
N2 C1 N1 109.9(11) . . ?
N1 C1 Hg1 129.7(10) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.3(15) . . ?
C13 C14 H14 118.9 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 120(2) . . ?
N3 C18 C17 112.8(12) . . ?
N3 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N1 C8 C9 112.0(12) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C27 C32 C31 121.2(18) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.2(17) . . ?
C22 C23 H23 118.9 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C29 119.4(19) . . ?
C29 C30 H30 120.3 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(18) . . ?
C30 C29 H29 119.2 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(17) . . ?
C14 C13 H13 120.7 . . ?
S1 C33B H33A 109.5 . . ?
S1 C33B H33B 109.5 . . ?
S1 C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
S1 C34B H34A 109.5 . . ?
S1 C34B H34B 109.5 . . ?
S1 C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
S1 C33A H33D 109.5 . . ?
S1 C33A H33E 109.5 . . ?
S1 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
S1 C34A H34D 109.5 . . ?
S1 C34A H34E 109.5 . . ?
S1 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C16 C15 N2 -70.8(14) . . . . ?
Se1 C17 C18 N3 72.8(13) . . . . ?
N2 C2 C7 N1 -1.4(15) . . . . ?
N2 C2 C7 C6 178.6(13) . . . . ?
N4 C20 C25 N3 0.6(17) . . . . ?
N4 C20 C25 C24 -178.3(15) . . . . ?
N4 C20 C21 C22 179.3(17) . . . . ?
C20 N4 C19 Hg1 174.5(12) . . . . ?
C20 N4 C19 N3 0.4(18) . . . . ?
C20 N4 C26 C27 104.1(16) . . . . ?
C20 C21 C22 C23 -4(3) . . . . ?
C19 N3 C25 C20 -0.4(17) . . . . ?
C19 N3 C25 C24 178.3(18) . . . . ?
C19 N3 C18 C17 -91.8(18) . . . . ?
C19 N4 C20 C25 -0.7(17) . . . . ?
C19 N4 C20 C21 -177.7(17) . . . . ?
C19 N4 C26 C27 -70(2) . . . . ?
C3 C2 C7 N1 178.2(13) . . . . ?
C3 C2 C7 C6 -2(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C2 N2 C15 C16 -93.4(15) . . . . ?
C2 N2 C1 Hg1 173.0(9) . . . . ?
C2 N2 C1 N1 -1.2(16) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C7 C6 C5 -1(2) . . . . ?
C4 C3 C2 N2 -177.8(15) . . . . ?
C4 C3 C2 C7 3(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
N1 C7 C6 C5 178.8(14) . . . . ?
C15 N2 C2 C3 -1(2) . . . . ?
C15 N2 C2 C7 178.7(13) . . . . ?
C15 N2 C1 Hg1 -4(2) . . . . ?
C15 N2 C1 N1 -178.0(14) . . . . ?
C11 C10 C9 C14 1(2) . . . . ?
C11 C10 C9 C8 -179.6(13) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10 C9 C14 C13 -2(2) . . . . ?
C10 C9 C8 N1 119.7(15) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C25 N3 C19 Hg1 -175.0(10) . . . . ?
C25 N3 C19 N4 0.0(18) . . . . ?
C25 N3 C18 C17 93.6(16) . . . . ?
C25 C20 C21 C22 3(2) . . . . ?
C25 C24 C23 C22 -1(3) . . . . ?
C7 N1 C1 Hg1 -173.2(10) . . . . ?
C7 N1 C1 N2 0.3(16) . . . . ?
C7 N1 C8 C9 -77.9(17) . . . . ?
C21 C20 C25 N3 178.1(14) . . . . ?
C21 C20 C25 C24 -1(2) . . . . ?
C21 C22 C23 C24 4(3) . . . . ?
C12 C11 C10 C9 -1(2) . . . . ?
C9 C14 C13 C12 3(3) . . . . ?
C26 N4 C20 C25 -175.9(14) . . . . ?
C26 N4 C20 C21 7(3) . . . . ?
C26 N4 C19 Hg1 -10(2) . . . . ?
C26 N4 C19 N3 175.5(14) . . . . ?
C26 C27 C28 C29 -178.5(16) . . . . ?
C26 C27 C32 C31 179.7(16) . . . . ?
C28 C27 C26 N4 114.6(17) . . . . ?
C28 C27 C32 C31 0(3) . . . . ?
C1 N2 C2 C3 -178.0(15) . . . . ?
C1 N2 C2 C7 1.7(16) . . . . ?
C1 N2 C15 C16 83.0(19) . . . . ?
C1 N1 C7 C2 0.8(16) . . . . ?
C1 N1 C7 C6 -179.2(15) . . . . ?
C1 N1 C8 C9 99.6(16) . . . . ?
C14 C9 C8 N1 -61.1(17) . . . . ?
C31 C30 C29 C28 1(3) . . . . ?
C18 N3 C19 Hg1 10(2) . . . . ?
C18 N3 C19 N4 -175.2(13) . . . . ?
C18 N3 C25 C20 175.0(13) . . . . ?
C18 N3 C25 C24 -6(3) . . . . ?
C8 N1 C7 C2 178.7(13) . . . . ?
C8 N1 C7 C6 -1(2) . . . . ?
C8 N1 C1 Hg1 9(2) . . . . ?
C8 N1 C1 N2 -177.5(13) . . . . ?
C8 C9 C14 C13 178.7(14) . . . . ?
C32 C27 C26 N4 -65(2) . . . . ?
C32 C27 C28 C29 2(2) . . . . ?
C32 C31 C30 C29 0(3) . . . . ?
C23 C24 C25 N3 -178.4(18) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
C30 C31 C32 C27 -1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.053 0.053 0.053 385.7 0.0 ?
2 0.075 0.785 0.400 9.8 0.0 ?
3 0.400 0.075 0.785 9.8 0.0 ?
4 0.785 0.400 0.075 9.8 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1485196'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 O4'
_chemical_formula_sum            'C18 H14 O4'
_chemical_formula_weight         294.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   25.424(8)
_cell_length_b                   8.1347(17)
_cell_length_c                   15.680(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.947(13)
_cell_angle_gamma                90
_cell_volume                     2963.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296
_cell_measurement_reflns_used    3658
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        Pflugrath, JW (1999) Acta Cryst. D55, 1718-1725.
       Although that is the official publication, Thad Niemeyer
       of Rigaku/MSC has re-written the bulk of the crystal-
       lographic code in d*TREK.  Robert Bolotovsky of Rigaku
       has made numerous contributions as well.  The reqab
       absorption correction algorithm is written by Robert
       Jacobson of Iowa State University.  The habscor absorption
       correction algorithm is written by Tsuneyuki Higashi
       of Rigaku.  We also want to acknowledge the works of many
       others.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.3191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2594
_diffrn_reflns_av_unetI/netI     0.1472
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         3.174
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1881
_reflns_number_total             2713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_cell_refinement       
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
        CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2427
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73665(13) 0.8981(4) 1.3204(2) 0.0639(8) Uani 1 1 d . . . . .
H1 H 0.7684 0.9714 1.3375 0.077 Uiso 1 1 calc R . . . .
C2 C 0.71029(11) 0.8453(3) 1.22201(18) 0.0492(7) Uani 1 1 d . . . . .
C3 C 0.73321(12) 0.8987(4) 1.1605(2) 0.0576(8) Uani 1 1 d . . . . .
H3 H 0.7657 0.9694 1.1822 0.069 Uiso 1 1 calc R . . . .
C4 C 0.70930(11) 0.8504(3) 1.06769(19) 0.0538(7) Uani 1 1 d . . . . .
H4 H 0.7254 0.8885 1.0262 0.065 Uiso 1 1 calc R . . . .
C5 C 0.66159(10) 0.7458(3) 1.03496(18) 0.0443(6) Uani 1 1 d . . . . .
C6 C 0.63922(11) 0.6934(3) 1.09796(18) 0.0489(6) Uani 1 1 d . . . . .
H6 H 0.6069 0.6220 1.0769 0.059 Uiso 1 1 calc R . . . .
C7 C 0.66259(11) 0.7419(3) 1.18983(18) 0.0490(7) Uani 1 1 d . . . . .
H7 H 0.6462 0.7050 1.2312 0.059 Uiso 1 1 calc R . . . .
C8 C 0.63644(10) 0.6907(3) 0.93654(18) 0.0441(6) Uani 1 1 d . . . . .
C9 C 0.60269(10) 0.5345(3) 0.91541(16) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.63032(11) 0.3843(3) 0.92987(19) 0.0513(7) Uani 1 1 d . . . . .
H10 H 0.6710 0.3805 0.9516 0.062 Uiso 1 1 calc R . . . .
C11 C 0.59970(12) 0.2414(3) 0.9132(2) 0.0543(7) Uani 1 1 d . . . . .
H11 H 0.6191 0.1388 0.9230 0.065 Uiso 1 1 calc R . . . .
C12 C 0.54018(12) 0.2452(3) 0.88213(19) 0.0520(7) Uani 1 1 d . . . . .
C13 C 0.51235(11) 0.3951(3) 0.8667(2) 0.0599(8) Uani 1 1 d . . . . .
H13 H 0.4716 0.3990 0.8446 0.072 Uiso 1 1 calc R . . . .
C14 C 0.54339(11) 0.5390(3) 0.8832(2) 0.0567(7) Uani 1 1 d . . . . .
H14 H 0.5240 0.6417 0.8724 0.068 Uiso 1 1 calc R . . . .
C15 C 0.50656(15) 0.0941(4) 0.8678(3) 0.0813(11) Uani 1 1 d . . . . .
H15 H 0.4658 0.1040 0.8389 0.098 Uiso 1 1 calc R . . . .
C16 C 0.64245(11) 0.7793(3) 0.86931(18) 0.0514(7) Uani 1 1 d . . . . .
H16 H 0.6619 0.8817 0.8869 0.062 Uiso 1 1 calc R . . . .
C17 C 0.62179(11) 0.7326(3) 0.77122(19) 0.0501(7) Uani 1 1 d . . . . .
C18 C 0.60621(17) 0.8295(4) 0.6215(2) 0.0777(10) Uani 1 1 d . . . . .
H18A H 0.6067 0.9325 0.5894 0.117 Uiso 1 1 calc GR . . . .
H18B H 0.5672 0.7834 0.5954 0.117 Uiso 1 1 calc GR . . . .
H18C H 0.6330 0.7510 0.6132 0.117 Uiso 1 1 calc GR . . . .
O1 O 0.72204(10) 0.8579(3) 1.38030(14) 0.0782(7) Uani 1 1 d . . . . .
O2 O 0.52582(13) -0.0401(3) 0.8893(3) 0.1229(12) Uani 1 1 d . . . . .
O3 O 0.60669(9) 0.5987(2) 0.73856(14) 0.0696(7) Uani 1 1 d . . . . .
O4 O 0.62345(10) 0.8615(2) 0.71978(13) 0.0687(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.475(4) . ?
C1 O1 1.187(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 C6 1.392(4) . ?
C5 C8 1.480(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.493(3) . ?
C8 C16 1.336(4) . ?
C9 C10 1.382(3) . ?
C9 C14 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 C13 1.381(3) . ?
C12 C15 1.462(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 O2 1.188(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.460(4) . ?
C17 O3 1.199(3) . ?
C17 O4 1.334(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O4 1.444(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 116.9 . . ?
O1 C1 H1 116.9 . . ?
O1 C1 C2 126.3(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 119.3(2) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.7(2) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C8 121.3(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C5 C8 C9 117.1(2) . . ?
C16 C8 C5 121.3(2) . . ?
C16 C8 C9 121.6(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 C14 119.3(2) . . ?
C14 C9 C8 120.1(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C15 121.4(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 C15 119.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C12 C15 H15 117.2 . . ?
O2 C15 C12 125.5(3) . . ?
O2 C15 H15 117.2 . . ?
C8 C16 H16 117.2 . . ?
C8 C16 C17 125.7(2) . . ?
C17 C16 H16 117.2 . . ?
O3 C17 C16 127.1(3) . . ?
O3 C17 O4 122.6(2) . . ?
O4 C17 C16 110.3(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
C17 O4 C18 115.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C7 C6 -179.4(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C8 -178.8(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C8 C9 156.5(2) . . . . ?
C4 C5 C8 C16 -25.3(4) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C5 C8 C9 C10 -81.7(3) . . . . ?
C5 C8 C9 C14 96.7(3) . . . . ?
C5 C8 C16 C17 177.0(2) . . . . ?
C6 C5 C8 C9 -22.5(3) . . . . ?
C6 C5 C8 C16 155.8(3) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C8 C5 C6 C7 179.2(2) . . . . ?
C8 C9 C10 C11 178.0(2) . . . . ?
C8 C9 C14 C13 -177.8(3) . . . . ?
C8 C16 C17 O3 -15.6(5) . . . . ?
C8 C16 C17 O4 166.5(3) . . . . ?
C9 C8 C16 C17 -4.9(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C10 C11 C12 C15 -177.2(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C11 C12 C15 O2 7.9(6) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C13 C12 C15 O2 -170.4(4) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
C15 C12 C13 C14 177.5(3) . . . . ?
C16 C8 C9 C10 100.0(3) . . . . ?
C16 C8 C9 C14 -81.6(3) . . . . ?
C16 C17 O4 C18 177.6(3) . . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
O1 C1 C2 C7 1.9(5) . . . . ?
O3 C17 O4 C18 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l2br
_audit_block_doi                 10.5517/ccdc.csd.cc1lvgd9
_database_code_depnum_ccdc_archive 'CCDC 1485191'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 N4 Se, 0.51(H2 O), Br H0.98 O0.49, Br'
_chemical_formula_sum            'C32 H34 Br2 N4 O Se'
_chemical_formula_weight         729.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4917(13)
_cell_length_b                   11.5144(12)
_cell_length_c                   12.3760(14)
_cell_angle_alpha                96.350(5)
_cell_angle_beta                 99.617(5)
_cell_angle_gamma                99.243(5)
_cell_volume                     1577.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5935
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11391
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  ccdc_depositL2Br
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4829
_reflns_number_total             5471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+2.7256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br2B) = Uanis(Br31) = Uanis(Br21)
3. Others
 Sof(O1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(1)
 Sof(O1A)=Sof(H2B)=Sof(H1AA)=FVAR(1)
 Fixed Sof: Br1(0.1) Br2(0.05) Br2A(0.5) Br2B(0.25) Br3(0.05) Br21(0.02)
 Br31(0.03)
4.a Free rotating group:
 O1B(H1BA,H1BB), O1A(H2B,H1AA)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B), C16(H16A,H16B), C15(H15A,
 H15B), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C25(H25), C24(H24), C23(H23), C22(H22), C32(H32), C31(H31),
 C29(H29), C28(H28), C19(H19), C8(H8), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
 C13(H13), C12(H12), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C17 C 0.4747(3) 0.1836(3) 0.3677(3) 0.0288(8) Uani 1 1 d . . . . .
H17A H 0.5610 0.1902 0.3647 0.035 Uiso 1 1 calc R . . . .
H17B H 0.4638 0.1635 0.4415 0.035 Uiso 1 1 calc R . . . .
C30 C 0.3621(4) 0.5480(4) -0.1396(3) 0.0373(9) Uani 1 1 d . . . . .
H30 H 0.3833 0.6287 -0.1498 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5076(3) 0.1243(3) 0.1170(3) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.4039(3) 0.0837(3) 0.2804(3) 0.0277(8) Uani 1 1 d . . . . .
H18A H 0.4372 0.0105 0.2900 0.033 Uiso 1 1 calc R . . . .
H18B H 0.3195 0.0682 0.2906 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4684(3) 0.1526(3) 0.0121(3) 0.0219(7) Uani 1 1 d . . . . .
C25 C 0.5451(3) 0.1710(3) -0.0626(3) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.5178 0.1893 -0.1344 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6634(3) 0.1613(3) -0.0266(3) 0.0263(7) Uani 1 1 d . . . . .
H24 H 0.7191 0.1742 -0.0747 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7032(3) 0.1327(3) 0.0794(3) 0.0256(7) Uani 1 1 d . . . . .
H23 H 0.7852 0.1271 0.1010 0.031 Uiso 1 1 calc R . . . .
C22 C 0.6264(3) 0.1126(3) 0.1531(3) 0.0239(7) Uani 1 1 d . . . . .
H22 H 0.6529 0.0920 0.2242 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2673(3) 0.1838(3) -0.0934(3) 0.0252(7) Uani 1 1 d . . . . .
H26A H 0.1829 0.1675 -0.0832 0.030 Uiso 1 1 calc R . . . .
H26B H 0.2740 0.1320 -0.1606 0.030 Uiso 1 1 calc R . . . .
C27 C 0.3010(3) 0.3126(3) -0.1088(3) 0.0231(7) Uani 1 1 d . . . . .
C32 C 0.2897(4) 0.4023(3) -0.0300(3) 0.0351(9) Uani 1 1 d . . . . .
H32 H 0.2611 0.3833 0.0348 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3200(5) 0.5202(4) -0.0449(3) 0.0447(11) Uani 1 1 d . . . . .
H31 H 0.3119 0.5819 0.0095 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3730(3) 0.4585(3) -0.2185(3) 0.0292(8) Uani 1 1 d . . . . .
H29 H 0.4016 0.4773 -0.2833 0.035 Uiso 1 1 calc R . . . .
C28 C 0.3423(3) 0.3408(3) -0.2036(3) 0.0258(7) Uani 1 1 d . . . . .
H28 H 0.3495 0.2791 -0.2584 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3132(3) 0.1318(3) 0.0978(3) 0.0239(7) Uani 1 1 d . . . . .
H19 H 0.2347 0.1297 0.1131 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3416(3) 0.3569(3) 0.4725(3) 0.0284(8) Uani 1 1 d . . . . .
H16A H 0.3696 0.3082 0.5292 0.034 Uiso 1 1 calc R . . . .
H16B H 0.3610 0.4411 0.5071 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2073(3) 0.3211(4) 0.4368(3) 0.0335(8) Uani 1 1 d . . . . .
H15A H 0.1799 0.3584 0.3711 0.040 Uiso 1 1 calc R . . . .
H15B H 0.1855 0.2337 0.4163 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1012(3) 0.2907(4) 0.5961(3) 0.0356(9) Uani 1 1 d . . . . .
H8 H 0.0957 0.2069 0.5897 0.043 Uiso 1 1 calc R . . . .
C1 C 0.0052(3) 0.3101(4) 0.7627(4) 0.0417(10) Uani 1 1 d . . . . .
H1A H 0.0388 0.3625 0.8337 0.050 Uiso 1 1 calc R . . . .
H1B H 0.0226 0.2298 0.7712 0.050 Uiso 1 1 calc R . . . .
C2 C -0.1295(3) 0.3036(4) 0.7364(3) 0.0329(9) Uani 1 1 d . . . . .
C3 C -0.2003(3) 0.2064(4) 0.6656(3) 0.0324(8) Uani 1 1 d . . . . .
H3 H -0.1642 0.1442 0.6367 0.039 Uiso 1 1 calc R . . . .
C4 C -0.3242(3) 0.1998(3) 0.6368(3) 0.0313(8) Uani 1 1 d . . . . .
H4 H -0.3723 0.1337 0.5879 0.038 Uiso 1 1 calc R . . . .
C5 C -0.3765(3) 0.2903(4) 0.6801(3) 0.0313(8) Uani 1 1 d . . . . .
H5 H -0.4608 0.2860 0.6607 0.038 Uiso 1 1 calc R . . . .
C6 C -0.3065(3) 0.3873(4) 0.7517(3) 0.0342(9) Uani 1 1 d . . . . .
H6 H -0.3429 0.4492 0.7810 0.041 Uiso 1 1 calc R . . . .
C7 C -0.1835(3) 0.3933(4) 0.7803(3) 0.0353(9) Uani 1 1 d . . . . .
H7 H -0.1358 0.4589 0.8301 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0886(3) 0.4757(4) 0.6578(3) 0.0331(9) Uani 1 1 d . . . . .
C14 C 0.1424(3) 0.4768(4) 0.5652(3) 0.0301(8) Uani 1 1 d . . . . .
C13 C 0.1810(3) 0.5832(4) 0.5263(3) 0.0333(9) Uani 1 1 d . . . . .
H13 H 0.2185 0.5847 0.4635 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1618(3) 0.6857(4) 0.5839(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 0.1859 0.7598 0.5596 0.043 Uiso 1 1 calc R . . . .
C11 C 0.1072(3) 0.6837(4) 0.6778(3) 0.0381(9) Uani 1 1 d . . . . .
H11 H 0.0959 0.7563 0.7157 0.046 Uiso 1 1 calc R . . . .
C10 C 0.0700(3) 0.5783(4) 0.7157(3) 0.0362(9) Uani 1 1 d . . . . .
H10 H 0.0332 0.5765 0.7789 0.043 Uiso 1 1 calc R . . . .
N3 N 0.4071(2) 0.1109(2) 0.1683(2) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.3460(2) 0.1560(2) 0.0032(2) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.1478(3) 0.3595(3) 0.5288(3) 0.0312(7) Uani 1 1 d . . . . .
N1 N 0.0635(3) 0.3567(3) 0.6737(3) 0.0346(7) Uani 1 1 d . . . . .
O1B O -0.0473(11) 0.014(2) 0.428(3) 0.103(7) Uani 0.51(5) 1 d . . P A 2
H1BA H -0.0380 0.0906 0.4282 0.155 Uiso 0.51(5) 1 d G . P A 2
H1BB H -0.1116 -0.0205 0.3807 0.155 Uiso 0.51(5) 1 d G . P A 2
Se1 Se 0.42786(3) 0.33786(3) 0.35075(3) 0.03102(13) Uani 1 1 d . . . . .
Br1 Br -0.0337(6) -0.3011(6) -0.0619(5) 0.0405(14) Uani 0.1 1 d . . P . .
Br2 Br 0.0448(10) -0.1245(16) 0.0522(11) 0.088(5) Uani 0.05 1 d . . P . .
Br2A Br -0.02577(13) -0.23858(17) -0.06045(15) 0.0662(5) Uani 0.5 1 d . . P . .
Br2B Br 0.04128(14) 0.05415(15) 0.20634(14) 0.0263(3) Uani 0.25 1 d . . P . .
Br3 Br 0.0042(16) -0.385(4) -0.0344(11) 0.156(13) Uani 0.05 1 d . . P . .
Br21 Br 0.088(2) 0.054(2) 0.230(2) 0.0263(3) Uani 0.02 1 d . . P . .
Br31 Br 0.0604(13) 0.0135(13) 0.1834(13) 0.0263(3) Uani 0.03 1 d . . P . .
Br0A Br 0.32748(3) 0.05622(3) 0.59675(3) 0.03207(13) Uani 1 1 d . . . . .
O1A O -0.0514(12) -0.0166(19) 0.360(3) 0.084(7) Uani 0.49(5) 1 d . . P A 1
H2B H -0.0064 0.0180 0.3182 0.127 Uiso 0.49(5) 1 d G . P A 1
H1AA H -0.1014 0.0285 0.3767 0.127 Uiso 0.49(5) 1 d G . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(5) . ?
C17 Se1 1.960(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(6) . ?
C30 C29 1.376(6) . ?
C21 C20 1.393(5) . ?
C21 C22 1.396(5) . ?
C21 N3 1.404(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N3 1.460(4) . ?
C20 C25 1.390(5) . ?
C20 N4 1.400(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.408(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C22 H22 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(5) . ?
C26 N4 1.472(4) . ?
C27 C32 1.377(5) . ?
C27 C28 1.388(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C19 H19 0.9500 . ?
C19 N3 1.341(4) . ?
C19 N4 1.332(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.508(5) . ?
C16 Se1 1.949(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N2 1.486(5) . ?
C8 H8 0.9500 . ?
C8 N2 1.329(5) . ?
C8 N1 1.331(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(5) . ?
C1 N1 1.488(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9500 . ?
C9 C14 1.391(5) . ?
C9 C10 1.379(6) . ?
C9 N1 1.397(5) . ?
C14 C13 1.399(6) . ?
C14 N2 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(6) . ?
C10 H10 0.9500 . ?
O1B H1BA 0.8699 . ?
O1B H1BB 0.8701 . ?
Br1 Br2 2.30(2) . ?
Br1 Br2A 0.709(7) . ?
Br1 Br3 1.18(4) . ?
Br2 Br2A 1.790(19) . ?
Br2 Br2B 2.656(18) . ?
Br2 Br21 2.76(3) . ?
Br2 Br31 2.11(2) . ?
Br2A Br3 1.83(4) . ?
Br2B Br21 0.57(2) . ?
Br2B Br31 0.610(14) . ?
Br2B H2B 1.6421 . ?
Br21 Br31 0.70(2) . ?
Br21 H2B 1.6974 . ?
Br31 H2B 1.9486 . ?
O1A H2B 0.8700 . ?
O1A H1AA 0.8699 . ?

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
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C18 C17 Se1 113.6(2) . . ?
Se1 C17 H17A 108.8 . . ?
Se1 C17 H17B 108.8 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 N3 106.4(3) . . ?
C22 C21 N3 131.7(3) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N3 C18 C17 112.3(3) . . ?
N3 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
C21 C20 N4 106.8(3) . . ?
C25 C20 C21 122.0(3) . . ?
C25 C20 N4 131.2(3) . . ?
C20 C25 H25 121.8 . . ?
C24 C25 C20 116.4(3) . . ?
C24 C25 H25 121.8 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.0 . . ?
C21 C22 H22 121.9 . . ?
C23 C22 C21 116.1(3) . . ?
C23 C22 H22 121.9 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N4 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
N4 C26 C27 111.0(3) . . ?
C32 C27 C26 120.5(3) . . ?
C32 C27 C28 119.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
N3 C19 H19 124.9 . . ?
N4 C19 H19 124.9 . . ?
N4 C19 N3 110.3(3) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 Se1 113.2(3) . . ?
Se1 C16 H16A 108.9 . . ?
Se1 C16 H16B 108.9 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C15 C16 109.6(3) . . ?
N2 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
N2 C8 H8 125.1 . . ?
N2 C8 N1 109.8(4) . . ?
N1 C8 H8 125.1 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.2(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 119.4(3) . . ?
C7 C2 C1 121.6(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C14 C9 N1 106.0(3) . . ?
C10 C9 C14 122.2(4) . . ?
C10 C9 N1 131.8(4) . . ?
C9 C14 C13 121.3(4) . . ?
N2 C14 C9 106.8(3) . . ?
N2 C14 C13 131.9(3) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 C14 116.5(4) . . ?
C12 C13 H13 121.8 . . ?
C13 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C21 N3 C18 126.9(3) . . ?
C19 N3 C21 108.1(3) . . ?
C19 N3 C18 125.0(3) . . ?
C20 N4 C26 125.8(3) . . ?
C19 N4 C20 108.4(3) . . ?
C19 N4 C26 125.8(3) . . ?
C8 N2 C15 126.3(3) . . ?
C8 N2 C14 108.7(3) . . ?
C14 N2 C15 124.7(3) . . ?
C8 N1 C1 125.1(4) . . ?
C8 N1 C9 108.7(3) . . ?
C9 N1 C1 126.2(3) . . ?
H1BA O1B H1BB 109.5 . . ?
C16 Se1 C17 100.85(15) . . ?
Br2A Br1 Br2 37.3(5) . . ?
Br2A Br1 Br3 148.9(13) . . ?
Br3 Br1 Br2 115.6(11) . . ?
Br1 Br2 Br2B 154.7(5) . . ?
Br1 Br2 Br21 161.1(7) . . ?
Br2A Br2 Br1 13.9(3) . . ?
Br2A Br2 Br2B 152.8(5) . . ?
Br2A Br2 Br21 164.0(7) . . ?
Br2A Br2 Br31 158.6(7) . . ?
Br2B Br2 Br21 11.9(4) . . ?
Br31 Br2 Br1 158.2(7) . . ?
Br31 Br2 Br2B 6.4(4) . . ?
Br31 Br2 Br21 5.6(6) . . ?
Br1 Br2A Br2 128.8(7) . . ?
Br1 Br2A Br3 19.5(8) . . ?
Br2 Br2A Br3 112.5(6) . . ?
Br2 Br2B H2B 116.4 . . ?
Br21 Br2B Br2 95(2) . . ?
Br21 Br2B Br31 72(2) . . ?
Br21 Br2B H2B 85.7 . . ?
Br31 Br2B Br2 22.5(15) . . ?
Br31 Br2B H2B 111.3 . . ?
Br1 Br3 Br2A 11.6(6) . . ?
Br2 Br21 H2B 109.4 . . ?
Br2B Br21 Br2 73(2) . . ?
Br2B Br21 Br31 56(2) . . ?
Br2B Br21 H2B 74.7 . . ?
Br31 Br21 Br2 17.0(19) . . ?
Br31 Br21 H2B 100.4 . . ?
Br2 Br31 H2B 131.2 . . ?
Br2B Br31 Br2 151.2(19) . . ?
Br2B Br31 Br21 51(2) . . ?
Br2B Br31 H2B 51.7 . . ?
Br21 Br31 Br2 157(3) . . ?
Br21 Br31 H2B 59.0 . . ?
H2B O1A H1AA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C18 N3 C21 66.8(4) . . . . ?
C17 C18 N3 C19 -110.5(4) . . . . ?
C30 C29 C28 C27 -0.3(5) . . . . ?
C21 C20 C25 C24 -0.8(5) . . . . ?
C21 C20 N4 C26 179.3(3) . . . . ?
C21 C20 N4 C19 0.3(4) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C20 C21 N3 C18 -178.5(3) . . . . ?
C20 C21 N3 C19 -0.8(4) . . . . ?
C20 C25 C24 C23 0.8(5) . . . . ?
C25 C20 N4 C26 -1.1(5) . . . . ?
C25 C20 N4 C19 179.9(3) . . . . ?
C25 C24 C23 C22 0.2(5) . . . . ?
C24 C23 C22 C21 -1.1(5) . . . . ?
C22 C21 C20 C25 -0.2(5) . . . . ?
C22 C21 C20 N4 179.5(3) . . . . ?
C22 C21 N3 C18 2.4(6) . . . . ?
C22 C21 N3 C19 -179.9(3) . . . . ?
C26 C27 C32 C31 -179.6(4) . . . . ?
C26 C27 C28 C29 179.8(3) . . . . ?
C27 C26 N4 C20 -68.2(4) . . . . ?
C27 C26 N4 C19 110.6(4) . . . . ?
C27 C32 C31 C30 -0.1(7) . . . . ?
C32 C27 C28 C29 0.6(5) . . . . ?
C31 C30 C29 C28 -0.1(6) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C28 C27 C32 C31 -0.4(6) . . . . ?
C16 C15 N2 C8 -102.5(4) . . . . ?
C16 C15 N2 C14 70.8(4) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C1 C2 C7 C6 177.7(3) . . . . ?
C2 C1 N1 C8 -102.3(5) . . . . ?
C2 C1 N1 C9 78.3(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C2 C7 C6 -1.5(6) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 C2 0.9(6) . . . . ?
C7 C2 C3 C4 1.3(5) . . . . ?
C9 C14 C13 C12 -0.6(5) . . . . ?
C9 C14 N2 C15 -175.0(3) . . . . ?
C9 C14 N2 C8 -0.7(4) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C14 C9 N1 C8 0.7(4) . . . . ?
C14 C9 N1 C1 -179.8(3) . . . . ?
C14 C13 C12 C11 0.7(5) . . . . ?
C13 C14 N2 C15 4.0(6) . . . . ?
C13 C14 N2 C8 178.4(4) . . . . ?
C13 C12 C11 C10 -0.4(6) . . . . ?
C12 C11 C10 C9 0.0(5) . . . . ?
C10 C9 C14 C13 0.3(5) . . . . ?
C10 C9 C14 N2 179.4(3) . . . . ?
C10 C9 N1 C8 -178.7(4) . . . . ?
C10 C9 N1 C1 0.9(6) . . . . ?
N3 C21 C20 C25 -179.3(3) . . . . ?
N3 C21 C20 N4 0.3(3) . . . . ?
N3 C21 C22 C23 -180.0(3) . . . . ?
N3 C19 N4 C20 -0.8(4) . . . . ?
N3 C19 N4 C26 -179.9(3) . . . . ?
N4 C20 C25 C24 179.7(3) . . . . ?
N4 C26 C27 C32 -64.3(4) . . . . ?
N4 C26 C27 C28 116.5(3) . . . . ?
N4 C19 N3 C21 1.1(4) . . . . ?
N4 C19 N3 C18 178.8(3) . . . . ?
N2 C8 N1 C1 179.3(3) . . . . ?
N2 C8 N1 C9 -1.1(4) . . . . ?
N2 C14 C13 C12 -179.5(4) . . . . ?
N1 C8 N2 C15 175.4(3) . . . . ?
N1 C8 N2 C14 1.1(4) . . . . ?
N1 C1 C2 C3 81.9(5) . . . . ?
N1 C1 C2 C7 -97.2(5) . . . . ?
N1 C9 C14 C13 -179.2(3) . . . . ?
N1 C9 C14 N2 0.0(4) . . . . ?
N1 C9 C10 C11 179.3(4) . . . . ?
Se1 C17 C18 N3 53.7(3) . . . . ?
Se1 C16 C15 N2 -169.2(3) . . . . ?
Br1 Br2 Br2A Br3 -12.6(8) . . . . ?
Br2 Br1 Br2A Br3 37(2) . . . . ?
Br2 Br1 Br3 Br2A -24.0(15) . . . . ?
Br2 Br2A Br3 Br1 149.3(19) . . . . ?
Br2 Br2B Br21 Br31 -2.3(17) . . . . ?
Br2 Br2B Br31 Br21 174(4) . . . . ?
Br2 Br21 Br31 Br2B -173(6) . . . . ?
Br2B Br2 Br2A Br1 -112.1(13) . . . . ?
Br2B Br2 Br2A Br3 -124.7(13) . . . . ?
Br2B Br21 Br31 Br2 173(6) . . . . ?
Br3 Br1 Br2A Br2 -37(2) . . . . ?
Br21 Br2 Br2A Br1 -101(3) . . . . ?
Br21 Br2 Br2A Br3 -114(3) . . . . ?
Br21 Br2B Br31 Br2 -174(4) . . . . ?
Br31 Br2 Br2A Br1 -106(2) . . . . ?
Br31 Br2 Br2A Br3 -119(2) . . . . ?
Br31 Br2B Br21 Br2 2.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-c4
_audit_block_doi                 10.5517/ccdc.csd.cc1lzz1l
_database_code_depnum_ccdc_archive 'CCDC 1489520'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N4 Pd Se, N O3, 0.75(H2 O)'
_chemical_formula_sum            'C32 H30.50 N5 O3.75 Pd Se'
_chemical_formula_weight         730.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.367(5)
_cell_length_b                   18.976(5)
_cell_length_c                   7.4600(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2883.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4982
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessings, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2218
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24569
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.0494
	          2theta: 29.5950
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.0494
	          2theta: 29.5950
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 15.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.0494
	          2theta: 29.5950
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3692
_reflns_number_total             5071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    "'ShelXT (Sheldrick, 2015)"
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 1046 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+23.5246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-N5A \\sim O2A-N5A \\sim O3A-N5A \\sim O3B-N5B \\sim O1-N5B \\sim O2B-N5B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N5A(0.75) O2A(0.75) O3A(0.75) O1W(0.75) H1WA(0.75) H1WB(0.75)
 O3B(0.25) N5B(0.25) O2B(0.25)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C8(H8A,H8B), C15(H15A,H15B), C18(H18A,H18B), C17(H17A,H17B),
 C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C29(H29), C28(H28), C13(H13), C2AA(H2AA), C21(H21),
 C31(H31), C12(H12), C30(H30), C10(H10), C24(H24), C23(H23), C22(H22), C11(H11),
  C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47772(6) 0.28525(7) 0.3301(2) 0.0401(4) Uani 1 1 d . U . . .
Se1 Se 0.45113(10) 0.19095(12) 0.5498(3) 0.0546(6) Uani 1 1 d . U . . .
N4 N 0.6092(7) 0.2463(8) 0.4953(18) 0.031(3) Uani 1 1 d . U . . .
N3 N 0.5999(7) 0.3608(8) 0.437(2) 0.038(3) Uani 1 1 d . U . . .
C19 C 0.5680(8) 0.2956(9) 0.423(2) 0.028(3) Uani 1 1 d . U . . .
C9 C 0.3063(9) 0.4048(10) 0.447(3) 0.039(4) Uani 1 1 d . U . . .
N2 N 0.3327(8) 0.3146(9) 0.217(2) 0.043(4) Uani 1 1 d . U . . .
C25 C 0.6685(9) 0.2798(10) 0.547(3) 0.038(4) Uani 1 1 d . U . . .
C20 C 0.6627(9) 0.3521(10) 0.516(3) 0.041(4) Uani 1 1 d . U . . .
C14 C 0.2480(9) 0.4435(10) 0.468(3) 0.044(4) Uani 1 1 d . U . . .
H14 H 0.2260 0.4604 0.3679 0.052 Uiso 1 1 calc R . . . .
C6 C 0.2123(9) 0.2994(11) 0.128(3) 0.043(4) Uani 1 1 d . U . . .
H6 H 0.1991 0.3460 0.1414 0.051 Uiso 1 1 calc R . . . .
C29 C 0.5470(8) 0.4445(9) -0.142(3) 0.037(4) Uani 1 1 d . U . . .
H29 H 0.5614 0.4731 -0.2352 0.044 Uiso 1 1 calc R . . . .
C28 C 0.5662(8) 0.4583(9) 0.030(3) 0.037(4) Uani 1 1 d . U . . .
H28 H 0.5928 0.4969 0.0536 0.044 Uiso 1 1 calc R . . . .
N1 N 0.3627(8) 0.2060(9) 0.189(3) 0.050(4) Uani 1 1 d . U . . .
C13 C 0.2237(10) 0.4565(11) 0.635(3) 0.050(5) Uani 1 1 d . U . . .
H13 H 0.1847 0.4816 0.6470 0.060 Uiso 1 1 calc R . . . .
C2AA C 0.2515(10) 0.1563(11) 0.093(3) 0.052(5) Uani 1 1 d . U . . .
H2AA H 0.2639 0.1093 0.0818 0.062 Uiso 1 1 calc R . . . .
C21 C 0.7116(8) 0.3994(10) 0.551(3) 0.045(4) Uani 1 1 d . U . . .
H21 H 0.7078 0.4469 0.5222 0.054 Uiso 1 1 calc R . . . .
C31 C 0.4851(9) 0.3441(10) -0.041(3) 0.039(4) Uani 1 1 d . U . . .
H31 H 0.4582 0.3058 -0.0674 0.046 Uiso 1 1 calc R . . . .
C32 C 0.5039(8) 0.3572(9) 0.133(3) 0.034(3) Uani 1 1 d . U . . .
C12 C 0.2575(10) 0.4321(10) 0.790(3) 0.052(5) Uani 1 1 d . U . . .
H12 H 0.2410 0.4408 0.9043 0.062 Uiso 1 1 calc R . . . .
C30 C 0.5065(7) 0.3881(9) -0.177(4) 0.042(4) Uani 1 1 d . U . . .
H30 H 0.4932 0.3794 -0.2940 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3404(9) 0.3812(9) 0.594(3) 0.040(4) Uani 1 1 d . U . . .
H10 H 0.3794 0.3564 0.5794 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5726(8) 0.4255(9) 0.356(3) 0.036(4) Uani 1 1 d . U . . .
H26A H 0.6069 0.4608 0.3486 0.043 Uiso 1 1 calc R . . . .
H26B H 0.5383 0.4437 0.4336 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5450(8) 0.4129(9) 0.174(3) 0.033(3) Uani 1 1 d . U . . .
C24 C 0.7250(9) 0.2497(11) 0.625(3) 0.042(4) Uani 1 1 d . U . . .
H24 H 0.7290 0.2019 0.6502 0.051 Uiso 1 1 calc R . . . .
C23 C 0.7735(9) 0.2980(11) 0.661(3) 0.046(4) Uani 1 1 d . U . . .
H23 H 0.8128 0.2809 0.7070 0.055 Uiso 1 1 calc R . . . .
C2 C 0.2957(9) 0.2074(10) 0.148(3) 0.041(4) Uani 1 1 d . U . . .
C22 C 0.7689(9) 0.3710(11) 0.634(3) 0.043(4) Uani 1 1 d . U . . .
H22 H 0.8029 0.4006 0.6693 0.052 Uiso 1 1 calc R . . . .
C8 C 0.3340(9) 0.3888(10) 0.264(3) 0.040(4) Uani 1 1 d . U . . .
H8A H 0.3092 0.4149 0.1750 0.049 Uiso 1 1 calc R . . . .
H8B H 0.3790 0.4053 0.2595 0.049 Uiso 1 1 calc R . . . .
C11 C 0.3158(10) 0.3950(10) 0.766(3) 0.044(4) Uani 1 1 d . U . . .
H11 H 0.3388 0.3791 0.8660 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1874(10) 0.1783(12) 0.054(4) 0.059(5) Uani 1 1 d . U . . .
H4 H 0.1564 0.1454 0.0170 0.070 Uiso 1 1 calc R . . . .
C0AA C 0.3857(9) 0.2702(10) 0.236(3) 0.043(4) Uani 1 1 d . U . . .
C5 C 0.1700(10) 0.2470(12) 0.071(3) 0.047(4) Uani 1 1 d . U . . .
H5 H 0.1271 0.2595 0.0432 0.056 Uiso 1 1 calc R . . . .
C15 C 0.4074(10) 0.1459(10) 0.194(3) 0.048(4) Uani 1 1 d . U . . .
H15A H 0.4485 0.1595 0.1382 0.057 Uiso 1 1 calc R . . . .
H15B H 0.3887 0.1081 0.1228 0.057 Uiso 1 1 calc R . . . .
C18 C 0.5941(9) 0.1735(10) 0.486(3) 0.039(4) Uani 1 1 d . U . . .
H18A H 0.6330 0.1461 0.5145 0.047 Uiso 1 1 calc R . . . .
H18B H 0.5805 0.1615 0.3655 0.047 Uiso 1 1 calc R . . . .
C7 C 0.2765(9) 0.2768(11) 0.163(3) 0.043(4) Uani 1 1 d . U . . .
C17 C 0.5381(9) 0.1545(12) 0.621(3) 0.058(6) Uani 1 1 d . U . . .
H17A H 0.5492 0.1733 0.7379 0.070 Uiso 1 1 calc R . . . .
H17B H 0.5355 0.1036 0.6317 0.070 Uiso 1 1 calc R . . . .
C16 C 0.4221(10) 0.1172(11) 0.386(3) 0.052(5) Uani 1 1 d . U . . .
H16A H 0.4559 0.0812 0.3780 0.062 Uiso 1 1 calc R . . . .
H16B H 0.3828 0.0953 0.4335 0.062 Uiso 1 1 calc R . . . .
O1 O 0.6463(8) 0.0279(9) 0.103(3) 0.073(5) Uani 1 1 d D U . . .
N5A N 0.5894(11) 0.0524(14) 0.083(5) 0.086(9) Uani 0.75 1 d D U P A 1
O2A O 0.5733(13) 0.1145(16) 0.056(5) 0.108(10) Uani 0.75 1 d D U P A 1
O3A O 0.5403(15) 0.0195(18) 0.138(6) 0.130(12) Uani 0.75 1 d D U P A 1
O1W O 0.418(3) 0.015(4) -0.039(9) 0.34(5) Uani 0.75 1 d . U P B 1
H1WA H 0.4513 0.0215 0.0283 0.510 Uiso 0.75 1 d R . P B 1
H1WB H 0.4275 -0.0167 -0.1165 0.510 Uiso 0.75 1 d R . P B 1
O3B O 0.578(4) -0.001(4) 0.291(11) 0.09(2) Uiso 0.25 1 d D U P A 2
N5B N 0.595(3) 0.043(5) 0.179(10) 0.08(3) Uiso 0.25 1 d D U P A 2
O2B O 0.555(3) 0.082(4) 0.103(9) 0.059(19) Uiso 0.25 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.486(3) . ?
Pd1 C19 1.976(17) . ?
Pd1 C32 2.078(19) . ?
Pd1 C0AA 2.022(19) . ?
Se1 C17 1.974(19) . ?
Se1 C16 1.95(2) . ?
N4 C19 1.37(2) . ?
N4 C25 1.42(2) . ?
N4 C18 1.42(2) . ?
N3 C19 1.40(2) . ?
N3 C20 1.42(2) . ?
N3 C26 1.47(2) . ?
C9 C14 1.40(3) . ?
C9 C10 1.37(3) . ?
C9 C8 1.51(3) . ?
N2 C8 1.45(2) . ?
N2 C0AA 1.38(2) . ?
N2 C7 1.41(2) . ?
C25 C20 1.40(2) . ?
C25 C24 1.41(2) . ?
C20 C21 1.37(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.36(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.38(3) . ?
C6 C7 1.40(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.36(3) . ?
C29 C30 1.38(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.45(3) . ?
N1 C2 1.40(2) . ?
N1 C0AA 1.35(3) . ?
N1 C15 1.46(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.43(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C2 1.39(3) . ?
C2AA C4 1.40(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.43(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.38(3) . ?
C31 C30 1.38(3) . ?
C32 C27 1.38(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.39(3) . ?
C30 H30 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.41(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.49(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.37(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.40(3) . ?
C2 C7 1.38(3) . ?
C22 H22 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.36(3) . ?
C5 H5 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.56(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.56(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O1 N5A 1.26(2) . ?
O1 N5B 1.23(3) . ?
N5A O2A 1.24(2) . ?
N5A O3A 1.25(2) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O3B N5B 1.24(3) . ?
N5B O2B 1.23(3) . ?

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
C19 Pd1 Se1 92.4(5) . . ?
C19 Pd1 C32 86.9(7) . . ?
C19 Pd1 C0AA 177.6(8) . . ?
C32 Pd1 Se1 174.9(5) . . ?
C0AA Pd1 Se1 85.8(5) . . ?
C0AA Pd1 C32 94.8(7) . . ?
C17 Se1 Pd1 103.5(6) . . ?
C16 Se1 Pd1 99.7(5) . . ?
C16 Se1 C17 100.9(10) . . ?
C19 N4 C25 108.8(14) . . ?
C19 N4 C18 121.1(15) . . ?
C18 N4 C25 129.4(14) . . ?
C19 N3 C20 110.2(15) . . ?
C19 N3 C26 122.1(15) . . ?
C20 N3 C26 127.4(15) . . ?
N4 C19 Pd1 129.9(13) . . ?
N4 C19 N3 107.0(15) . . ?
N3 C19 Pd1 123.0(12) . . ?
C14 C9 C8 121.7(17) . . ?
C10 C9 C14 120.4(19) . . ?
C10 C9 C8 117.9(16) . . ?
C0AA N2 C8 123.7(16) . . ?
C0AA N2 C7 110.8(17) . . ?
C7 N2 C8 125.2(16) . . ?
C20 C25 N4 108.9(15) . . ?
C20 C25 C24 122.3(18) . . ?
C24 C25 N4 128.7(17) . . ?
C25 C20 N3 105.0(16) . . ?
C21 C20 N3 131.2(18) . . ?
C21 C20 C25 123.6(18) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(19) . . ?
C13 C14 H14 119.7 . . ?
C5 C6 H6 122.6 . . ?
C5 C6 C7 115(2) . . ?
C7 C6 H6 122.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 120(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.1(17) . . ?
C27 C28 H28 119.9 . . ?
C2 N1 C15 128.9(17) . . ?
C0AA N1 C2 112.2(17) . . ?
C0AA N1 C15 118.9(17) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(19) . . ?
C12 C13 H13 119.7 . . ?
C2 C2AA H2AA 121.4 . . ?
C2 C2AA C4 117(2) . . ?
C4 C2AA H2AA 121.4 . . ?
C20 C21 H21 122.2 . . ?
C20 C21 C22 115.5(19) . . ?
C22 C21 H21 122.2 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.5(18) . . ?
C30 C31 H31 120.3 . . ?
C31 C32 Pd1 118.5(14) . . ?
C31 C32 C27 121.2(18) . . ?
C27 C32 Pd1 119.9(14) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118(2) . . ?
C11 C12 H12 120.9 . . ?
C29 C30 C31 121(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(18) . . ?
C11 C10 H10 120.3 . . ?
N3 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
N3 C26 C27 112.3(15) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C28 C27 C26 118.3(16) . . ?
C32 C27 C28 117.9(17) . . ?
C32 C27 C26 123.7(17) . . ?
C25 C24 H24 123.3 . . ?
C23 C24 C25 113.3(19) . . ?
C23 C24 H24 123.3 . . ?
C24 C23 H23 117.2 . . ?
C24 C23 C22 125.7(19) . . ?
C22 C23 H23 117.2 . . ?
C2AA C2 N1 133(2) . . ?
C7 C2 N1 106.0(17) . . ?
C7 C2 C2AA 121(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(19) . . ?
C23 C22 H22 120.3 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N2 C8 C9 113.9(17) . . ?
N2 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C2AA C4 H4 119.7 . . ?
C5 C4 C2AA 121(2) . . ?
C5 C4 H4 119.7 . . ?
N2 C0AA Pd1 132.6(15) . . ?
N1 C0AA Pd1 122.5(14) . . ?
N1 C0AA N2 104.7(17) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5 118.0 . . ?
N1 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
N1 C15 C16 114.6(18) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 C17 110.7(16) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C6 C7 N2 131.1(19) . . ?
C2 C7 N2 106.2(17) . . ?
C2 C7 C6 122.7(18) . . ?
Se1 C17 H17A 108.8 . . ?
Se1 C17 H17B 108.8 . . ?
C18 C17 Se1 113.7(14) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
Se1 C16 H16A 109.1 . . ?
Se1 C16 H16B 109.1 . . ?
C15 C16 Se1 112.5(14) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O2A N5A O1 128(3) . . ?
O2A N5A O3A 108(3) . . ?
O3A N5A O1 121(3) . . ?
H1WA O1W H1WB 109.5 . . ?
O1 N5B O3B 112(6) . . ?
O1 N5B O2B 119(6) . . ?
O2B N5B O3B 123(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C32 C27 C28 175.0(11) . . . . ?
Pd1 C32 C27 C26 0(2) . . . . ?
N4 C25 C20 N3 -3(2) . . . . ?
N4 C25 C20 C21 -179.6(19) . . . . ?
N4 C25 C24 C23 -178.8(19) . . . . ?
N4 C18 C17 Se1 71(2) . . . . ?
N3 C20 C21 C22 -179.8(19) . . . . ?
N3 C26 C27 C28 -128.4(16) . . . . ?
N3 C26 C27 C32 47(2) . . . . ?
C19 N4 C25 C20 4(2) . . . . ?
C19 N4 C25 C24 -179.6(19) . . . . ?
C19 N4 C18 C17 -74(2) . . . . ?
C19 N3 C20 C25 2(2) . . . . ?
C19 N3 C20 C21 178(2) . . . . ?
C19 N3 C26 C27 -42(2) . . . . ?
C9 C14 C13 C12 1(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C25 N4 C19 Pd1 -178.7(13) . . . . ?
C25 N4 C19 N3 -2.7(18) . . . . ?
C25 N4 C18 C17 117(2) . . . . ?
C25 C20 C21 C22 -4(3) . . . . ?
C25 C24 C23 C22 3(3) . . . . ?
C20 N3 C19 Pd1 177.1(12) . . . . ?
C20 N3 C19 N4 0.7(19) . . . . ?
C20 N3 C26 C27 130.0(19) . . . . ?
C20 C25 C24 C23 -3(3) . . . . ?
C20 C21 C22 C23 5(3) . . . . ?
C14 C9 C10 C11 1(3) . . . . ?
C14 C9 C8 N2 -113(2) . . . . ?
C14 C13 C12 C11 0(3) . . . . ?
C29 C28 C27 C32 -2(2) . . . . ?
C29 C28 C27 C26 173.8(15) . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
N1 C2 C7 N2 -1(2) . . . . ?
N1 C2 C7 C6 178.7(19) . . . . ?
N1 C15 C16 Se1 -52(2) . . . . ?
C13 C12 C11 C10 -1(3) . . . . ?
C2AA C2 C7 N2 -178.9(18) . . . . ?
C2AA C2 C7 C6 1(3) . . . . ?
C2AA C4 C5 C6 -1(4) . . . . ?
C31 C32 C27 C28 2(3) . . . . ?
C31 C32 C27 C26 -173.4(17) . . . . ?
C32 C31 C30 C29 1(3) . . . . ?
C30 C29 C28 C27 1(2) . . . . ?
C30 C31 C32 Pd1 -174.7(13) . . . . ?
C30 C31 C32 C27 -1(3) . . . . ?
C10 C9 C14 C13 -2(3) . . . . ?
C10 C9 C8 N2 68(2) . . . . ?
C26 N3 C19 Pd1 -10(2) . . . . ?
C26 N3 C19 N4 174.0(15) . . . . ?
C26 N3 C20 C25 -171.3(18) . . . . ?
C26 N3 C20 C21 5(3) . . . . ?
C24 C25 C20 N3 179.9(18) . . . . ?
C24 C25 C20 C21 4(3) . . . . ?
C24 C23 C22 C21 -5(3) . . . . ?
C2 N1 C0AA Pd1 173.1(14) . . . . ?
C2 N1 C0AA N2 -2(2) . . . . ?
C2 N1 C15 C16 -101(3) . . . . ?
C2 C2AA C4 C5 0(3) . . . . ?
C8 C9 C14 C13 179(2) . . . . ?
C8 C9 C10 C11 -179.8(17) . . . . ?
C8 N2 C0AA Pd1 2(3) . . . . ?
C8 N2 C0AA N1 176.2(18) . . . . ?
C8 N2 C7 C6 5(3) . . . . ?
C8 N2 C7 C2 -174.7(18) . . . . ?
C4 C2AA C2 N1 -177(2) . . . . ?
C4 C2AA C2 C7 0(3) . . . . ?
C0AA N2 C8 C9 -98(2) . . . . ?
C0AA N2 C7 C6 180(2) . . . . ?
C0AA N2 C7 C2 0(2) . . . . ?
C0AA N1 C2 C2AA 179(2) . . . . ?
C0AA N1 C2 C7 2(2) . . . . ?
C0AA N1 C15 C16 76(2) . . . . ?
C5 C6 C7 N2 178(2) . . . . ?
C5 C6 C7 C2 -2(3) . . . . ?
C15 N1 C2 C2AA -3(4) . . . . ?
C15 N1 C2 C7 180(2) . . . . ?
C15 N1 C0AA Pd1 -5(3) . . . . ?
C15 N1 C0AA N2 180.0(17) . . . . ?
C18 N4 C19 Pd1 10(2) . . . . ?
C18 N4 C19 N3 -173.6(14) . . . . ?
C18 N4 C25 C20 173.7(16) . . . . ?
C18 N4 C25 C24 -10(3) . . . . ?
C7 N2 C8 C9 76(2) . . . . ?
C7 N2 C0AA Pd1 -173.3(16) . . . . ?
C7 N2 C0AA N1 1(2) . . . . ?
C7 C6 C5 C4 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complexc3
_audit_block_doi                 10.5517/ccdc.csd.cc1lvghd
_database_code_depnum_ccdc_archive 'CCDC 1485194'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Br2 N4 Pd Se'
_chemical_formula_sum            'C32 H30 Br2 N4 Pd Se'
_chemical_formula_weight         815.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8235(15)
_cell_length_b                   11.8672(14)
_cell_length_c                   12.6937(15)
_cell_angle_alpha                75.555(7)
_cell_angle_beta                 69.682(7)
_cell_angle_gamma                64.940(7)
_cell_volume                     1502.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4996
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.519
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
        wR2(int) was 0.1045 before and 0.0638 after correction.
        The Ratio of minimum to maximum transmission is 0.8243. The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4097
_reflns_number_total             5504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+2.3667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C10(H10), C4(H4), C5(H5), C6(H6), C7(H7),
 C8(H8), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C22(H22), C23(H23),
 C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46346(5) 0.46703(5) 0.29390(4) 0.01387(16) Uani 1 1 d . . . . .
Br1 Br 0.27896(7) 0.67111(7) 0.31415(7) 0.0271(2) Uani 1 1 d . . . . .
Br2 Br 0.62228(8) 0.56181(8) 0.26704(8) 0.0368(2) Uani 1 1 d . . . . .
Se1 Se 0.40352(6) 0.13748(6) 0.53291(6) 0.01853(19) Uani 1 1 d . . . . .
N2 N 0.6555(5) 0.2264(5) 0.3721(5) 0.0152(12) Uani 1 1 d . . . . .
N1 N 0.7060(5) 0.2608(5) 0.1883(5) 0.0176(13) Uani 1 1 d . . . . .
N4 N 0.2384(5) 0.3827(5) 0.4074(5) 0.0148(12) Uani 1 1 d . . . . .
N3 N 0.3233(5) 0.3395(5) 0.2345(5) 0.0174(13) Uani 1 1 d . . . . .
C14 C 0.7707(6) 0.1267(6) 0.3326(6) 0.0172(15) Uani 1 1 d . . . . .
C13 C 0.8507(7) 0.0250(7) 0.3886(6) 0.0255(17) Uani 1 1 d . . . . .
H13 H 0.8316 0.0113 0.4671 0.031 Uiso 1 1 calc R . . . .
C12 C 0.9613(7) -0.0553(7) 0.3204(7) 0.0287(19) Uani 1 1 d . . . . .
H12 H 1.0179 -0.1246 0.3542 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9894(7) -0.0349(7) 0.2028(7) 0.0304(19) Uani 1 1 d . . . . .
H11 H 1.0635 -0.0914 0.1601 0.036 Uiso 1 1 calc R . . . .
C10 C 0.9095(7) 0.0676(7) 0.1483(6) 0.0258(18) Uani 1 1 d . . . . .
H10 H 0.9288 0.0814 0.0698 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7999(7) 0.1489(7) 0.2150(6) 0.0218(16) Uani 1 1 d . . . . .
C2 C 0.7059(6) 0.3253(7) 0.0742(6) 0.0226(17) Uani 1 1 d . . . . .
H2A H 0.6352 0.4064 0.0795 0.027 Uiso 1 1 calc R . . . .
H2B H 0.6893 0.2773 0.0335 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8312(7) 0.3443(6) 0.0072(6) 0.0200(16) Uani 1 1 d . . . . .
C4 C 0.8563(7) 0.3644(7) -0.1104(6) 0.0272(18) Uani 1 1 d . . . . .
H4 H 0.7977 0.3631 -0.1432 0.033 Uiso 1 1 calc R . . . .
C5 C 0.9657(8) 0.3860(8) -0.1783(7) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.9799 0.4007 -0.2564 0.043 Uiso 1 1 calc R . . . .
C6 C 1.0537(8) 0.3862(8) -0.1323(7) 0.038(2) Uani 1 1 d . . . . .
H6 H 1.1279 0.4008 -0.1786 0.045 Uiso 1 1 calc R . . . .
C7 C 1.0321(7) 0.3643(8) -0.0154(7) 0.0309(19) Uani 1 1 d . . . . .
H7 H 1.0935 0.3612 0.0164 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9199(7) 0.3471(8) 0.0534(6) 0.0274(18) Uani 1 1 d . . . . .
H8 H 0.9038 0.3373 0.1316 0.033 Uiso 1 1 calc R . . . .
C15 C 0.5969(6) 0.2503(7) 0.4916(5) 0.0180(15) Uani 1 1 d . . . . .
H15A H 0.5268 0.3318 0.4953 0.022 Uiso 1 1 calc R . . . .
H15B H 0.6618 0.2537 0.5196 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5436(6) 0.1527(7) 0.5696(6) 0.0193(16) Uani 1 1 d . . . . .
H16A H 0.5121 0.1735 0.6464 0.023 Uiso 1 1 calc R . . . .
H16B H 0.6145 0.0718 0.5676 0.023 Uiso 1 1 calc R . . . .
C17 C 0.2590(6) 0.2798(7) 0.5994(6) 0.0196(16) Uani 1 1 d . . . . .
H17A H 0.1815 0.2597 0.6271 0.024 Uiso 1 1 calc R . . . .
H17B H 0.2757 0.2930 0.6641 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2323(6) 0.4011(6) 0.5202(6) 0.0169(15) Uani 1 1 d . . . . .
H18A H 0.1468 0.4604 0.5530 0.020 Uiso 1 1 calc R . . . .
H18B H 0.2955 0.4368 0.5121 0.020 Uiso 1 1 calc R . . . .
C26 C 0.3997(6) 0.3338(7) 0.1158(6) 0.0214(16) Uani 1 1 d . . . . .
H26A H 0.4485 0.3878 0.0965 0.026 Uiso 1 1 calc R . . . .
H26B H 0.3409 0.3658 0.0685 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4939(6) 0.2018(7) 0.0896(6) 0.0198(16) Uani 1 1 d . . . . .
C32 C 0.5413(7) 0.1089(7) 0.1702(6) 0.0257(17) Uani 1 1 d . . . . .
H32 H 0.5096 0.1228 0.2458 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6357(8) -0.0053(7) 0.1397(7) 0.0318(19) Uani 1 1 d . . . . .
H31 H 0.6662 -0.0682 0.1949 0.038 Uiso 1 1 calc R . . . .
C30 C 0.6847(8) -0.0263(8) 0.0278(7) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.7491 -0.1028 0.0074 0.045 Uiso 1 1 calc R . . . .
C29 C 0.6383(9) 0.0659(9) -0.0536(7) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.6715 0.0517 -0.1291 0.052 Uiso 1 1 calc R . . . .
C28 C 0.5431(7) 0.1788(8) -0.0240(6) 0.0294(18) Uani 1 1 d . . . . .
H28 H 0.5111 0.2404 -0.0793 0.035 Uiso 1 1 calc R . . . .
C20 C 0.2190(6) 0.3000(7) 0.2787(6) 0.0189(15) Uani 1 1 d . . . . .
C21 C 0.1643(6) 0.3285(6) 0.3896(6) 0.0173(15) Uani 1 1 d . . . . .
C22 C 0.0530(7) 0.3053(7) 0.4573(6) 0.0221(16) Uani 1 1 d . . . . .
H22 H 0.0149 0.3254 0.5311 0.026 Uiso 1 1 calc R . . . .
C23 C 0.0019(7) 0.2512(7) 0.4103(7) 0.0269(18) Uani 1 1 d . . . . .
H23 H -0.0738 0.2372 0.4524 0.032 Uiso 1 1 calc R . . . .
C24 C 0.0612(8) 0.2174(8) 0.3014(7) 0.0304(19) Uani 1 1 d . . . . .
H24 H 0.0266 0.1774 0.2737 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1712(7) 0.2419(7) 0.2326(7) 0.0267(18) Uani 1 1 d . . . . .
H25 H 0.2103 0.2202 0.1593 0.032 Uiso 1 1 calc R . . . .
C1 C 0.6158(6) 0.3061(7) 0.2851(6) 0.0172(15) Uani 1 1 d . . . . .
C19 C 0.3364(6) 0.3885(6) 0.3132(6) 0.0175(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
Pd1 Br1 2.4771(9) . ?
Pd1 Br2 2.4619(10) . ?
Pd1 C1 1.989(7) . ?
Pd1 C19 2.000(7) . ?
Se1 C16 1.956(7) . ?
Se1 C17 1.937(7) . ?
N2 C14 1.400(8) . ?
N2 C15 1.477(8) . ?
N2 C1 1.340(9) . ?
N1 C9 1.378(9) . ?
N1 C2 1.459(9) . ?
N1 C1 1.368(8) . ?
N4 C18 1.475(8) . ?
N4 C21 1.384(9) . ?
N4 C19 1.357(8) . ?
N3 C26 1.464(9) . ?
N3 C20 1.391(9) . ?
N3 C19 1.355(9) . ?
C14 C13 1.390(10) . ?
C14 C9 1.392(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.392(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.512(9) . ?
C3 C4 1.396(10) . ?
C3 C8 1.382(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(10) . ?
C8 H8 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.526(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.526(10) . ?
C27 C32 1.374(10) . ?
C27 C28 1.403(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.383(11) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.373(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.373(12) . ?
C28 H28 0.9300 . ?
C20 C21 1.391(10) . ?
C20 C25 1.377(10) . ?
C21 C22 1.397(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(10) . ?
C25 H25 0.9300 . ?

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
Br2 Pd1 Br1 92.64(3) . . ?
C1 Pd1 Br1 176.00(19) . . ?
C1 Pd1 Br2 84.63(19) . . ?
C1 Pd1 C19 94.8(3) . . ?
C19 Pd1 Br1 88.01(19) . . ?
C19 Pd1 Br2 179.0(2) . . ?
C17 Se1 C16 99.6(3) . . ?
C14 N2 C15 124.6(6) . . ?
C1 N2 C14 110.5(5) . . ?
C1 N2 C15 124.3(5) . . ?
C9 N1 C2 125.3(6) . . ?
C1 N1 C9 109.9(6) . . ?
C1 N1 C2 124.7(6) . . ?
C21 N4 C18 123.8(5) . . ?
C19 N4 C18 123.6(5) . . ?
C19 N4 C21 110.9(5) . . ?
C20 N3 C26 122.1(6) . . ?
C19 N3 C26 126.9(6) . . ?
C19 N3 C20 110.9(6) . . ?
C13 C14 N2 132.0(7) . . ?
C13 C14 C9 122.2(6) . . ?
C9 C14 N2 105.7(6) . . ?
C14 C13 H13 121.9 . . ?
C14 C13 C12 116.1(7) . . ?
C12 C13 H13 121.9 . . ?
C13 C12 H12 119.1 . . ?
C13 C12 C11 121.8(7) . . ?
C11 C12 H12 119.1 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 121.3 . . ?
C11 C10 C9 117.5(7) . . ?
C9 C10 H10 121.3 . . ?
N1 C9 C14 107.0(6) . . ?
N1 C9 C10 132.0(7) . . ?
C10 C9 C14 121.0(7) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.9(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C4 C3 C2 116.7(7) . . ?
C8 C3 C2 125.1(7) . . ?
C8 C3 C4 118.1(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(8) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(7) . . ?
C7 C8 H8 119.7 . . ?
N2 C15 H15A 108.6 . . ?
N2 C15 H15B 108.6 . . ?
N2 C15 C16 114.6(6) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
Se1 C16 H16A 108.5 . . ?
Se1 C16 H16B 108.5 . . ?
C15 C16 Se1 115.3(5) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
Se1 C17 H17A 108.5 . . ?
Se1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 Se1 114.9(5) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
N4 C18 C17 112.3(6) . . ?
N4 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.5(6) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C32 C27 C26 123.0(6) . . ?
C32 C27 C28 118.9(7) . . ?
C28 C27 C26 117.8(7) . . ?
C27 C32 H32 119.8 . . ?
C27 C32 C31 120.4(7) . . ?
C31 C32 H32 119.8 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 H31 119.9 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.1 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C21 C20 N3 106.0(6) . . ?
C25 C20 N3 131.8(7) . . ?
C25 C20 C21 122.2(7) . . ?
N4 C21 C20 106.4(6) . . ?
N4 C21 C22 132.8(6) . . ?
C20 C21 C22 120.8(6) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.3(7) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(7) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 116.5(7) . . ?
C20 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
N2 C1 Pd1 126.9(5) . . ?
N2 C1 N1 106.8(6) . . ?
N1 C1 Pd1 126.1(5) . . ?
N4 C19 Pd1 126.1(5) . . ?
N3 C19 Pd1 127.9(5) . . ?
N3 C19 N4 105.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C17 C18 N4 43.9(7) . . . . ?
N2 C14 C13 C12 -178.4(7) . . . . ?
N2 C14 C9 N1 2.0(7) . . . . ?
N2 C14 C9 C10 179.6(6) . . . . ?
N2 C15 C16 Se1 -61.6(7) . . . . ?
N1 C2 C3 C4 158.6(6) . . . . ?
N1 C2 C3 C8 -23.4(10) . . . . ?
N4 C21 C22 C23 178.3(7) . . . . ?
N3 C26 C27 C32 -24.4(9) . . . . ?
N3 C26 C27 C28 161.7(6) . . . . ?
N3 C20 C21 N4 -0.4(7) . . . . ?
N3 C20 C21 C22 177.4(6) . . . . ?
N3 C20 C25 C24 -178.7(7) . . . . ?
C14 N2 C15 C16 -68.0(8) . . . . ?
C14 N2 C1 Pd1 -176.7(5) . . . . ?
C14 N2 C1 N1 -1.3(7) . . . . ?
C14 C13 C12 C11 -0.2(11) . . . . ?
C13 C14 C9 N1 -175.9(6) . . . . ?
C13 C14 C9 C10 1.7(11) . . . . ?
C13 C12 C11 C10 1.0(12) . . . . ?
C12 C11 C10 C9 -0.4(12) . . . . ?
C11 C10 C9 N1 176.0(7) . . . . ?
C11 C10 C9 C14 -0.9(11) . . . . ?
C9 N1 C2 C3 -51.6(9) . . . . ?
C9 N1 C1 Pd1 178.0(5) . . . . ?
C9 N1 C1 N2 2.6(7) . . . . ?
C9 C14 C13 C12 -1.1(11) . . . . ?
C2 N1 C9 C14 174.1(6) . . . . ?
C2 N1 C9 C10 -3.2(12) . . . . ?
C2 N1 C1 Pd1 1.1(9) . . . . ?
C2 N1 C1 N2 -174.4(6) . . . . ?
C2 C3 C4 C5 178.2(7) . . . . ?
C2 C3 C8 C7 179.5(7) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C4 C3 C8 C7 -2.5(11) . . . . ?
C4 C5 C6 C7 0.0(13) . . . . ?
C5 C6 C7 C8 -2.4(13) . . . . ?
C6 C7 C8 C3 3.7(12) . . . . ?
C8 C3 C4 C5 0.1(11) . . . . ?
C15 N2 C14 C13 5.5(12) . . . . ?
C15 N2 C14 C9 -172.1(6) . . . . ?
C15 N2 C1 Pd1 -5.0(9) . . . . ?
C15 N2 C1 N1 170.4(6) . . . . ?
C18 N4 C21 C20 -165.9(6) . . . . ?
C18 N4 C21 C22 16.7(11) . . . . ?
C18 N4 C19 Pd1 -18.0(9) . . . . ?
C18 N4 C19 N3 166.5(6) . . . . ?
C26 N3 C20 C21 -175.3(6) . . . . ?
C26 N3 C20 C25 5.9(12) . . . . ?
C26 N3 C19 Pd1 -0.5(10) . . . . ?
C26 N3 C19 N4 174.9(6) . . . . ?
C26 C27 C32 C31 -173.9(7) . . . . ?
C26 C27 C28 C29 173.2(7) . . . . ?
C27 C32 C31 C30 1.0(12) . . . . ?
C32 C27 C28 C29 -0.9(11) . . . . ?
C32 C31 C30 C29 -0.9(13) . . . . ?
C31 C30 C29 C28 -0.1(14) . . . . ?
C30 C29 C28 C27 1.0(13) . . . . ?
C28 C27 C32 C31 -0.1(11) . . . . ?
C20 N3 C26 C27 -76.0(8) . . . . ?
C20 N3 C19 Pd1 -176.6(5) . . . . ?
C20 N3 C19 N4 -1.3(7) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C21 N4 C18 C17 56.1(8) . . . . ?
C21 N4 C19 Pd1 176.4(5) . . . . ?
C21 N4 C19 N3 1.0(7) . . . . ?
C21 C20 C25 C24 2.6(11) . . . . ?
C21 C22 C23 C24 2.1(11) . . . . ?
C22 C23 C24 C25 -3.2(12) . . . . ?
C23 C24 C25 C20 0.8(12) . . . . ?
C25 C20 C21 N4 178.5(7) . . . . ?
C25 C20 C21 C22 -3.6(11) . . . . ?
C1 N2 C14 C13 177.1(7) . . . . ?
C1 N2 C14 C9 -0.5(7) . . . . ?
C1 N2 C15 C16 121.5(7) . . . . ?
C1 N1 C9 C14 -2.9(8) . . . . ?
C1 N1 C9 C10 179.9(8) . . . . ?
C1 N1 C2 C3 124.9(7) . . . . ?
C19 N4 C18 C17 -107.7(7) . . . . ?
C19 N4 C21 C20 -0.3(8) . . . . ?
C19 N4 C21 C22 -177.8(7) . . . . ?
C19 N3 C26 C27 108.2(8) . . . . ?
C19 N3 C20 C21 1.1(8) . . . . ?
C19 N3 C20 C25 -177.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lh2-bf4-2
_database_code_depnum_ccdc_archive 'CCDC 1485192'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 N4 Se, 2(B F4)'
_chemical_formula_sum            'C32 H32 B2 F8 N4 Se'
_chemical_formula_weight         725.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7285(8)
_cell_length_b                   11.8807(7)
_cell_length_c                   12.3142(8)
_cell_angle_alpha                96.183(5)
_cell_angle_beta                 98.868(6)
_cell_angle_gamma                101.395(5)
_cell_volume                     1644.96(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2014/5 (Bruker,2014/5) was used for absorption 
correction. wR2(int) was 0.0391 before and 0.0310 after 
correction. The Ratio of minimum to maximum transmission 
is 0.8935. The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             5803
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-2, (Bruker 2009)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelxT (Sheldrick, 2015)'
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²+4.0784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{B2A, B2B}
{F5A, F5B}
3. Restrained distances
 F4B-B1B = B1B-F3B
 1.35 with sigma of 0.02
 F4B-F3B
 2.205 with sigma of 0.04
 F5A-B2A \\sim F6A-B2A \\sim F7B-B2B \\sim F8A-B2A \\sim F6B-B2B \\sim F7A-B2A
\\sim F8B-B2B
 with sigma of 0.02
 F3B-B1B \\sim F4B-B1B \\sim F1B-B1B \\sim F2B-B1B
 with sigma of 0.02
 F2A-B1A \\sim F4A-B1A \\sim F1A-B1A \\sim F3A-B1A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(B2A) = Uanis(B2B)
Uanis(F5A) = Uanis(F5B)
Uiso(B1A) = Uiso(B1B)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(B2B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(B2A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
 Fixed Sof: F1A(0.53) F2A(0.53) F1B(0.47) F2B(0.47) F3B(0.47) F3A(0.53)
 F4B(0.47) F4A(0.53) B1A(0.53) B1B(0.47)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C23(H23A,H23B), C26(H26A,H26B), C38(H38A,
 H38B), C42(H42A,H42B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C22(H22), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C37(H37), C41(H41), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.41753(6) 0.34050(6) 0.84507(6) 0.0489(3) Uani 1 1 d . U . . .
N2 N 0.3471(5) 0.1571(4) 0.5015(4) 0.0408(11) Uani 1 1 d . U . . .
C3 C 0.6222(6) 0.1189(5) 0.6457(5) 0.0437(14) Uani 1 1 d . U . . .
H3 H 0.6491 0.1000 0.7168 0.052 Uiso 1 1 calc R . . . .
N4 N 0.4088(5) 0.1152(4) 0.6667(4) 0.0402(11) Uani 1 1 d . U . . .
N5 N 0.1440(4) 0.3605(5) 1.0286(4) 0.0454(12) Uani 1 1 d . U . . .
C6 C 0.5050(6) 0.1291(5) 0.6125(5) 0.0396(12) Uani 1 1 d . U . . .
C7 C 0.4664(6) 0.1553(5) 0.5069(5) 0.0391(12) Uani 1 1 d . U . . .
C8 C 0.1825(6) 0.5749(6) 1.0188(6) 0.0481(15) Uani 1 1 d . U . . .
H8 H 0.2171 0.5732 0.9539 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2690(6) 0.1827(5) 0.4068(5) 0.0447(14) Uani 1 1 d . U . . .
H10A H 0.1863 0.1652 0.4191 0.054 Uiso 1 1 calc R . . . .
H10B H 0.2735 0.1327 0.3385 0.054 Uiso 1 1 calc R . . . .
C11 C 0.3041(6) 0.3095(5) 0.3914(5) 0.0418(13) Uani 1 1 d . U . . .
N12 N 0.0619(5) 0.3630(5) 1.1765(5) 0.0475(12) Uani 1 1 d . U . . .
C13 C 0.0780(6) 0.5813(6) 1.2127(5) 0.0474(15) Uani 1 1 d . U . . .
H13 H 0.0430 0.5836 1.2773 0.057 Uiso 1 1 calc R . . . .
C14 C 0.3350(6) 0.3567(6) 0.9700(5) 0.0483(15) Uani 1 1 d . U . . .
H14A H 0.3615 0.3087 1.0256 0.058 Uiso 1 1 calc R . . . .
H14B H 0.3566 0.4386 1.0057 0.058 Uiso 1 1 calc R . . . .
C15 C 0.3689(6) 0.4561(5) 0.2811(5) 0.0455(15) Uani 1 1 d . U . . .
H15 H 0.3950 0.4765 0.2151 0.055 Uiso 1 1 calc R . . . .
C16 C 0.6552(6) 0.1643(5) 0.4652(6) 0.0479(15) Uani 1 1 d . U . . .
H16 H 0.7092 0.1772 0.4155 0.057 Uiso 1 1 calc R . . . .
C17 C -0.3661(6) 0.3192(6) 1.1954(6) 0.0515(15) Uani 1 1 d . U . . .
H17 H -0.4479 0.3187 1.1767 0.062 Uiso 1 1 calc R . . . .
C18 C -0.2045(6) 0.2270(6) 1.1800(5) 0.0485(15) Uani 1 1 d . U . . .
H18 H -0.1756 0.1628 1.1513 0.058 Uiso 1 1 calc R . . . .
C19 C 0.1426(5) 0.4745(5) 1.0628(5) 0.0414(13) Uani 1 1 d . U . . .
C20 C 0.3391(6) 0.3404(5) 0.2952(5) 0.0425(14) Uani 1 1 d . U . . .
H20 H 0.3428 0.2819 0.2377 0.051 Uiso 1 1 calc R . . . .
C21 C -0.1268(6) 0.3212(6) 1.2466(5) 0.0476(14) Uani 1 1 d . U . . .
C22 C 0.1182(6) 0.6799(6) 1.1693(6) 0.0516(16) Uani 1 1 d . U . . .
H22 H 0.1111 0.7524 1.2053 0.062 Uiso 1 1 calc R . . . .
C23 C 0.4085(6) 0.0944(5) 0.7825(5) 0.0472(15) Uani 1 1 d . U . . .
H23A H 0.4450 0.0277 0.7957 0.057 Uiso 1 1 calc R . . . .
H23B H 0.3257 0.0742 0.7944 0.057 Uiso 1 1 calc R . . . .
C24 C 0.3165(6) 0.1329(5) 0.5976(5) 0.0433(14) Uani 1 1 d . U . . .
H24 H 0.2396 0.1288 0.6146 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4745(6) 0.1985(5) 0.8644(5) 0.0437(14) Uani 1 1 d . U . . .
H26A H 0.5591 0.2127 0.8578 0.052 Uiso 1 1 calc R . . . .
H26B H 0.4688 0.1807 0.9403 0.052 Uiso 1 1 calc R . . . .
C27 C 0.0910(5) 0.4775(6) 1.1572(5) 0.0425(13) Uani 1 1 d . U . . .
C29 C 0.5409(6) 0.1726(5) 0.4309(5) 0.0442(14) Uani 1 1 d . U . . .
H29 H 0.5143 0.1893 0.3588 0.053 Uiso 1 1 calc R . . . .
C30 C 0.3608(7) 0.5413(6) 0.3625(5) 0.0577(18) Uani 1 1 d . U . . .
H30 H 0.3823 0.6207 0.3535 0.069 Uiso 1 1 calc R . . . .
C31 C 0.2933(9) 0.3955(6) 0.4720(6) 0.072(2) Uani 1 1 d . U . . .
H31 H 0.2666 0.3754 0.5379 0.087 Uiso 1 1 calc R . . . .
C32 C -0.1708(6) 0.4144(7) 1.2895(6) 0.0523(16) Uani 1 1 d . U . . .
H32 H -0.1189 0.4785 1.3370 0.063 Uiso 1 1 calc R . . . .
C33 C -0.2916(6) 0.4133(7) 1.2626(6) 0.0539(16) Uani 1 1 d . U . . .
H33 H -0.3217 0.4771 1.2904 0.065 Uiso 1 1 calc R . . . .
C34 C 0.6961(6) 0.1378(5) 0.5695(6) 0.0464(14) Uani 1 1 d . U . . .
H34 H 0.7763 0.1327 0.5886 0.056 Uiso 1 1 calc R . . . .
C35 C 0.0953(6) 0.2969(6) 1.0993(6) 0.0512(15) Uani 1 1 d . U . . .
H35 H 0.0860 0.2152 1.0948 0.061 Uiso 1 1 calc R . . . .
C37 C -0.3243(6) 0.2260(6) 1.1549(6) 0.0501(15) Uani 1 1 d . U . . .
H37 H -0.3772 0.1610 1.1098 0.060 Uiso 1 1 calc R . . . .
C38 C 0.2007(6) 0.3205(7) 0.9358(6) 0.0536(17) Uani 1 1 d . U . . .
H38A H 0.1748 0.3550 0.8691 0.064 Uiso 1 1 calc R . . . .
H38B H 0.1764 0.2350 0.9172 0.064 Uiso 1 1 calc R . . . .
C41 C 0.1689(6) 0.6780(6) 1.0748(6) 0.0534(16) Uani 1 1 d . U . . .
H41 H 0.1950 0.7488 1.0477 0.064 Uiso 1 1 calc R . . . .
C42 C 0.0028(6) 0.3221(7) 1.2686(6) 0.0581(17) Uani 1 1 d . U . . .
H42A H 0.0406 0.3737 1.3388 0.070 Uiso 1 1 calc R . . . .
H42B H 0.0136 0.2429 1.2776 0.070 Uiso 1 1 calc R . . . .
C50 C 0.3214(10) 0.5112(7) 0.4564(6) 0.081(3) Uani 1 1 d . U . . .
H50 H 0.3133 0.5699 0.5116 0.098 Uiso 1 1 calc R . . . .
B2A B 0.3070(6) 0.0431(5) 1.0862(5) 0.0414(14) Uani 0.431(9) 1 d D U P A 3
F5A F 0.4005(5) 0.1049(6) 1.1589(6) 0.127(2) Uani 0.431(9) 1 d D U P A 3
F6A F 0.3060(12) -0.0644(7) 1.1018(8) 0.068(3) Uani 0.431(9) 1 d D U P A 3
F7A F 0.2795(12) 0.0489(9) 0.9727(7) 0.081(4) Uani 0.431(9) 1 d D U P A 3
F1A F -0.0344(9) 0.3225(10) 0.5392(7) 0.090(3) Uani 0.53 1 d D U P B 1
F8A F 0.2172(10) 0.0868(12) 1.1225(12) 0.094(4) Uani 0.431(9) 1 d D U P A 3
F2A F -0.0297(10) 0.1742(11) 0.6480(8) 0.103(4) Uani 0.53 1 d D U P B 1
F1B F 0.1073(8) 0.0501(16) 0.7316(11) 0.140(7) Uani 0.47 1 d D U P C 2
B1A B 0.0187(14) 0.2334(10) 0.5694(11) 0.058(3) Uiso 0.53 1 d D U P B 1
B2B B 0.3070(6) 0.0431(5) 1.0862(5) 0.0414(14) Uani 0.569(9) 1 d D U P A 4
F2B F -0.0827(10) 0.0470(10) 0.6956(12) 0.105(4) Uani 0.47 1 d D U P C 2
F5B F 0.4005(5) 0.1049(6) 1.1589(6) 0.127(2) Uani 0.569(9) 1 d . U P A 4
F6B F 0.2630(8) 0.1295(8) 1.0464(8) 0.081(3) Uani 0.569(9) 1 d D U P A 4
F3B F -0.0002(10) -0.0483(12) 0.844(2) 0.288(17) Uani 0.47 1 d D U P C 2
F3A F 0.0139(18) 0.1497(11) 0.4861(11) 0.163(7) Uani 0.53 1 d D U P B 1
F4B F -0.0074(12) 0.1083(15) 0.8775(12) 0.143(6) Uani 0.47 1 d D U P C 2
F4A F 0.1249(16) 0.2844(13) 0.6249(15) 0.165(6) Uani 0.53 1 d D U P B 1
B1B B 0.0072(11) 0.0417(12) 0.7819(10) 0.058(3) Uiso 0.47 1 d D U P C 2
F7B F 0.2228(9) -0.0298(9) 1.1287(11) 0.107(4) Uani 0.569(9) 1 d D U P A 4
F8B F 0.3619(12) -0.0125(11) 1.0165(10) 0.121(4) Uani 0.569(9) 1 d D U P A 4


_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 C14 1.952(6) . ?
Se1 C26 1.958(6) . ?
N2 C7 1.396(8) . ?
N2 C10 1.466(8) . ?
N2 C24 1.332(8) . ?
C3 H3 0.9500 . ?
C3 C6 1.405(9) . ?
C3 C34 1.378(10) . ?
N4 C6 1.388(8) . ?
N4 C23 1.474(8) . ?
N4 C24 1.336(8) . ?
N5 C19 1.379(8) . ?
N5 C35 1.334(9) . ?
N5 C38 1.489(8) . ?
C6 C7 1.398(8) . ?
C7 C29 1.380(9) . ?
C8 H8 0.9500 . ?
C8 C19 1.390(9) . ?
C8 C41 1.389(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(8) . ?
C11 C20 1.376(9) . ?
C11 C31 1.384(9) . ?
N12 C27 1.391(8) . ?
N12 C35 1.322(8) . ?
N12 C42 1.493(9) . ?
C13 H13 0.9500 . ?
C13 C22 1.370(10) . ?
C13 C27 1.391(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C38 1.527(9) . ?
C15 H15 0.9500 . ?
C15 C20 1.386(8) . ?
C15 C30 1.374(9) . ?
C16 H16 0.9500 . ?
C16 C29 1.367(10) . ?
C16 C34 1.391(9) . ?
C17 H17 0.9500 . ?
C17 C33 1.375(11) . ?
C17 C37 1.374(10) . ?
C18 H18 0.9500 . ?
C18 C21 1.387(10) . ?
C18 C37 1.388(9) . ?
C19 C27 1.392(9) . ?
C20 H20 0.9500 . ?
C21 C32 1.400(10) . ?
C21 C42 1.500(9) . ?
C22 H22 0.9500 . ?
C22 C41 1.386(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.502(9) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C50 1.366(11) . ?
C31 H31 0.9500 . ?
C31 C50 1.391(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C50 H50 0.9500 . ?
B2A F5A 1.334(8) . ?
B2A F6A 1.310(9) . ?
B2A F7A 1.398(9) . ?
B2A F8A 1.375(10) . ?
F1A B1A 1.385(12) . ?
F2A B1A 1.383(12) . ?
F1B B1B 1.401(12) . ?
B1A F3A 1.337(12) . ?
B1A F4A 1.317(14) . ?
B2B F5B 1.334(8) . ?
B2B F6B 1.342(8) . ?
B2B F7B 1.385(9) . ?
B2B F8B 1.343(9) . ?
F2B B1B 1.392(12) . ?
F3B B1B 1.379(11) . ?
F4B B1B 1.398(11) . ?

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
C14 Se1 C26 102.1(3) . . ?
C7 N2 C10 125.8(5) . . ?
C24 N2 C7 108.4(5) . . ?
C24 N2 C10 125.8(6) . . ?
C6 C3 H3 121.8 . . ?
C34 C3 H3 121.8 . . ?
C34 C3 C6 116.4(6) . . ?
C6 N4 C23 127.1(5) . . ?
C24 N4 C6 107.7(5) . . ?
C24 N4 C23 125.0(6) . . ?
C19 N5 C38 124.8(6) . . ?
C35 N5 C19 107.4(5) . . ?
C35 N5 C38 127.5(6) . . ?
N4 C6 C3 131.6(6) . . ?
N4 C6 C7 107.3(5) . . ?
C7 C6 C3 121.1(6) . . ?
N2 C7 C6 105.9(6) . . ?
C29 C7 N2 132.2(6) . . ?
C29 C7 C6 121.9(6) . . ?
C19 C8 H8 121.8 . . ?
C41 C8 H8 121.8 . . ?
C41 C8 C19 116.3(7) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 C11 110.8(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C20 C11 C10 121.1(6) . . ?
C20 C11 C31 118.9(6) . . ?
C31 C11 C10 119.8(6) . . ?
C27 N12 C42 125.7(6) . . ?
C35 N12 C27 108.3(6) . . ?
C35 N12 C42 126.1(6) . . ?
C22 C13 H13 121.8 . . ?
C22 C13 C27 116.5(6) . . ?
C27 C13 H13 121.8 . . ?
Se1 C14 H14A 109.0 . . ?
Se1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C38 C14 Se1 113.0(4) . . ?
C38 C14 H14A 109.0 . . ?
C38 C14 H14B 109.0 . . ?
C20 C15 H15 120.0 . . ?
C30 C15 H15 120.0 . . ?
C30 C15 C20 120.1(6) . . ?
C29 C16 H16 118.4 . . ?
C29 C16 C34 123.2(7) . . ?
C34 C16 H16 118.4 . . ?
C33 C17 H17 119.4 . . ?
C37 C17 H17 119.4 . . ?
C37 C17 C33 121.1(7) . . ?
C21 C18 H18 119.8 . . ?
C21 C18 C37 120.4(7) . . ?
C37 C18 H18 119.8 . . ?
N5 C19 C8 130.8(6) . . ?
N5 C19 C27 107.6(6) . . ?
C8 C19 C27 121.6(6) . . ?
C11 C20 C15 120.7(6) . . ?
C11 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C18 C21 C32 119.2(6) . . ?
C18 C21 C42 119.3(6) . . ?
C32 C21 C42 121.5(7) . . ?
C13 C22 H22 118.8 . . ?
C13 C22 C41 122.5(7) . . ?
C41 C22 H22 118.8 . . ?
N4 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
N4 C23 C26 112.2(5) . . ?
H23A C23 H23B 107.9 . . ?
C26 C23 H23A 109.2 . . ?
C26 C23 H23B 109.2 . . ?
N2 C24 N4 110.7(6) . . ?
N2 C24 H24 124.7 . . ?
N4 C24 H24 124.7 . . ?
Se1 C26 H26A 108.7 . . ?
Se1 C26 H26B 108.7 . . ?
C23 C26 Se1 114.4(4) . . ?
C23 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N12 C27 C13 132.6(6) . . ?
N12 C27 C19 105.8(5) . . ?
C13 C27 C19 121.6(6) . . ?
C7 C29 H29 121.9 . . ?
C16 C29 C7 116.3(6) . . ?
C16 C29 H29 121.9 . . ?
C15 C30 H30 120.2 . . ?
C50 C30 C15 119.6(6) . . ?
C50 C30 H30 120.2 . . ?
C11 C31 H31 120.0 . . ?
C11 C31 C50 119.9(7) . . ?
C50 C31 H31 120.0 . . ?
C21 C32 H32 120.0 . . ?
C21 C32 C33 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C17 C33 C32 119.4(7) . . ?
C17 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C3 C34 C16 121.2(6) . . ?
C3 C34 H34 119.4 . . ?
C16 C34 H34 119.4 . . ?
N5 C35 H35 124.6 . . ?
N12 C35 N5 110.9(6) . . ?
N12 C35 H35 124.6 . . ?
C17 C37 C18 119.9(7) . . ?
C17 C37 H37 120.1 . . ?
C18 C37 H37 120.1 . . ?
N5 C38 C14 109.6(5) . . ?
N5 C38 H38A 109.8 . . ?
N5 C38 H38B 109.8 . . ?
C14 C38 H38A 109.8 . . ?
C14 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C8 C41 H41 119.2 . . ?
C22 C41 C8 121.5(7) . . ?
C22 C41 H41 119.2 . . ?
N12 C42 C21 111.7(5) . . ?
N12 C42 H42A 109.3 . . ?
N12 C42 H42B 109.3 . . ?
C21 C42 H42A 109.3 . . ?
C21 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C30 C50 C31 120.6(7) . . ?
C30 C50 H50 119.7 . . ?
C31 C50 H50 119.7 . . ?
F5A B2A F7A 127.6(8) . . ?
F5A B2A F8A 100.9(7) . . ?
F6A B2A F5A 104.1(7) . . ?
F6A B2A F7A 109.8(7) . . ?
F6A B2A F8A 114.5(10) . . ?
F8A B2A F7A 99.9(9) . . ?
F2A B1A F1A 114.6(11) . . ?
F3A B1A F1A 114.6(12) . . ?
F3A B1A F2A 103.6(11) . . ?
F4A B1A F1A 105.6(11) . . ?
F4A B1A F2A 101.6(13) . . ?
F4A B1A F3A 116.3(16) . . ?
F5B B2B F6B 99.8(7) . . ?
F5B B2B F7B 116.7(8) . . ?
F5B B2B F8B 100.0(8) . . ?
F6B B2B F7B 110.8(7) . . ?
F6B B2B F8B 114.5(8) . . ?
F8B B2B F7B 114.0(9) . . ?
F2B B1B F1B 103.7(10) . . ?
F2B B1B F4B 108.2(12) . . ?
F3B B1B F1B 110.0(13) . . ?
F3B B1B F2B 122.5(15) . . ?
F3B B1B F4B 85.3(13) . . ?
F4B B1B F1B 128.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C14 C38 N5 -166.9(5) . . . . ?
N2 C7 C29 C16 179.9(6) . . . . ?
N2 C10 C11 C20 119.0(6) . . . . ?
N2 C10 C11 C31 -65.5(9) . . . . ?
C3 C6 C7 N2 179.2(5) . . . . ?
C3 C6 C7 C29 -0.1(8) . . . . ?
N4 C6 C7 N2 0.4(6) . . . . ?
N4 C6 C7 C29 -179.0(5) . . . . ?
N4 C23 C26 Se1 56.3(7) . . . . ?
N5 C19 C27 N12 -0.3(6) . . . . ?
N5 C19 C27 C13 179.2(5) . . . . ?
C6 C3 C34 C16 -0.7(8) . . . . ?
C6 N4 C23 C26 69.0(7) . . . . ?
C6 N4 C24 N2 0.2(6) . . . . ?
C6 C7 C29 C16 -0.9(8) . . . . ?
C7 N2 C10 C11 -68.7(7) . . . . ?
C7 N2 C24 N4 0.1(6) . . . . ?
C8 C19 C27 N12 179.7(5) . . . . ?
C8 C19 C27 C13 -0.8(9) . . . . ?
C10 N2 C7 C6 179.0(5) . . . . ?
C10 N2 C7 C29 -1.7(10) . . . . ?
C10 N2 C24 N4 -179.2(5) . . . . ?
C10 C11 C20 C15 178.8(6) . . . . ?
C10 C11 C31 C50 -177.8(8) . . . . ?
C11 C31 C50 C30 -0.5(15) . . . . ?
C13 C22 C41 C8 -0.4(10) . . . . ?
C15 C30 C50 C31 2.1(14) . . . . ?
C18 C21 C32 C33 -1.8(9) . . . . ?
C18 C21 C42 N12 83.0(8) . . . . ?
C19 N5 C35 N12 0.5(7) . . . . ?
C19 N5 C38 C14 70.8(8) . . . . ?
C19 C8 C41 C22 -0.1(9) . . . . ?
C20 C11 C31 C50 -2.2(12) . . . . ?
C20 C15 C30 C50 -1.0(11) . . . . ?
C21 C18 C37 C17 0.6(9) . . . . ?
C21 C32 C33 C17 1.1(10) . . . . ?
C22 C13 C27 N12 179.7(6) . . . . ?
C22 C13 C27 C19 0.3(9) . . . . ?
C23 N4 C6 C3 5.6(9) . . . . ?
C23 N4 C6 C7 -175.7(5) . . . . ?
C23 N4 C24 N2 175.7(5) . . . . ?
C24 N2 C7 C6 -0.3(6) . . . . ?
C24 N2 C7 C29 179.0(6) . . . . ?
C24 N2 C10 C11 110.4(7) . . . . ?
C24 N4 C6 C3 -179.0(6) . . . . ?
C24 N4 C6 C7 -0.3(6) . . . . ?
C24 N4 C23 C26 -105.6(7) . . . . ?
C27 N12 C35 N5 -0.7(7) . . . . ?
C27 N12 C42 C21 75.8(8) . . . . ?
C27 C13 C22 C41 0.3(9) . . . . ?
C29 C16 C34 C3 -0.4(9) . . . . ?
C30 C15 C20 C11 -1.8(10) . . . . ?
C31 C11 C20 C15 3.3(10) . . . . ?
C32 C21 C42 N12 -95.5(8) . . . . ?
C33 C17 C37 C18 -1.3(9) . . . . ?
C34 C3 C6 N4 179.5(6) . . . . ?
C34 C3 C6 C7 0.9(8) . . . . ?
C34 C16 C29 C7 1.2(9) . . . . ?
C35 N5 C19 C8 179.9(6) . . . . ?
C35 N5 C19 C27 -0.1(7) . . . . ?
C35 N5 C38 C14 -102.9(8) . . . . ?
C35 N12 C27 C13 -178.8(7) . . . . ?
C35 N12 C27 C19 0.6(7) . . . . ?
C35 N12 C42 C21 -104.1(7) . . . . ?
C37 C17 C33 C32 0.4(10) . . . . ?
C37 C18 C21 C32 0.9(9) . . . . ?
C37 C18 C21 C42 -177.6(6) . . . . ?
C38 N5 C19 C8 5.2(10) . . . . ?
C38 N5 C19 C27 -174.8(5) . . . . ?
C38 N5 C35 N12 175.0(5) . . . . ?
C41 C8 C19 N5 -179.3(6) . . . . ?
C41 C8 C19 C27 0.6(9) . . . . ?
C42 N12 C27 C13 1.3(10) . . . . ?
C42 N12 C27 C19 -179.3(5) . . . . ?
C42 N12 C35 N5 179.2(5) . . . . ?
C42 C21 C32 C33 176.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex_c2
_database_code_depnum_ccdc_archive 'CCDC 1485193'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Br N4 Pd Se, Br'
_chemical_formula_sum            'C32 H30 Br2 N4 Pd Se'
_chemical_formula_weight         815.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   30.8531(18)
_cell_length_b                   10.9709(7)
_cell_length_c                   17.1227(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5795.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.4294.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33763
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4152
_reflns_number_total             5116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+5.9062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46693(16) 0.2842(5) 0.0218(3) 0.0185(11) Uani 1 1 d . . . . .
H1A H 0.496447 0.253062 0.032582 0.022 Uiso 1 1 calc R . . . .
H1B H 0.455607 0.321201 0.070424 0.022 Uiso 1 1 calc R . . . .
C2 C 0.46915(16) 0.3797(5) -0.0411(3) 0.0176(11) Uani 1 1 d . . . . .
C3 C 0.43507(18) 0.4612(5) -0.0515(3) 0.0217(11) Uani 1 1 d . . . . .
H3 H 0.410452 0.456558 -0.018321 0.026 Uiso 1 1 calc R . . . .
C4 C 0.43653(18) 0.5490(5) -0.1097(3) 0.0224(12) Uani 1 1 d . . . . .
H4 H 0.413332 0.605206 -0.115690 0.027 Uiso 1 1 calc R . . . .
C5 C 0.47210(18) 0.5543(5) -0.1592(3) 0.0242(12) Uani 1 1 d . . . . .
H5 H 0.473014 0.613005 -0.199898 0.029 Uiso 1 1 calc R . . . .
C6 C 0.50620(18) 0.4741(5) -0.1492(3) 0.0240(12) Uani 1 1 d . . . . .
H6 H 0.530621 0.478128 -0.182881 0.029 Uiso 1 1 calc R . . . .
C7 C 0.50482(18) 0.3880(5) -0.0901(3) 0.0215(12) Uani 1 1 d . . . . .
H7 H 0.528554 0.333911 -0.083108 0.026 Uiso 1 1 calc R . . . .
C8 C 0.45096(16) 0.0897(5) -0.0529(3) 0.0182(11) Uani 1 1 d . . . . .
C9 C 0.49020(17) 0.0636(5) -0.0886(3) 0.0208(11) Uani 1 1 d . . . . .
H9 H 0.514903 0.114093 -0.081397 0.025 Uiso 1 1 calc R . . . .
C10 C 0.49170(18) -0.0386(5) -0.1348(3) 0.0242(12) Uani 1 1 d . . . . .
H10 H 0.517932 -0.058619 -0.160880 0.029 Uiso 1 1 calc R . . . .
C11 C 0.45544(19) -0.1141(5) -0.1445(3) 0.0235(12) Uani 1 1 d . . . . .
H11 H 0.457945 -0.185118 -0.175878 0.028 Uiso 1 1 calc R . . . .
C12 C 0.41595(18) -0.0879(5) -0.1094(3) 0.0198(11) Uani 1 1 d . . . . .
H12 H 0.391286 -0.138594 -0.116390 0.024 Uiso 1 1 calc R . . . .
C13 C 0.41448(17) 0.0164(5) -0.0633(3) 0.0175(11) Uani 1 1 d . . . . .
C14 C 0.39677(16) 0.1700(5) 0.0174(3) 0.0174(11) Uani 1 1 d . . . . .
C15 C 0.33547(17) 0.0391(5) -0.0195(3) 0.0211(11) Uani 1 1 d . . . . .
H15A H 0.324532 0.037055 0.034843 0.025 Uiso 1 1 calc R . . . .
H15B H 0.331556 -0.043079 -0.042362 0.025 Uiso 1 1 calc R . . . .
C16 C 0.30952(18) 0.1317(5) -0.0666(3) 0.0223(12) Uani 1 1 d . . . . .
H16A H 0.278335 0.111743 -0.061865 0.027 Uiso 1 1 calc R . . . .
H16B H 0.317535 0.123649 -0.122364 0.027 Uiso 1 1 calc R . . . .
C17 C 0.25958(16) 0.3358(5) 0.0024(3) 0.0220(11) Uani 1 1 d . . . . .
H17A H 0.254239 0.424732 0.000839 0.026 Uiso 1 1 calc R . . . .
H17B H 0.238751 0.296421 -0.033595 0.026 Uiso 1 1 calc R . . . .
C18 C 0.25125(18) 0.2897(5) 0.0851(3) 0.0206(11) Uani 1 1 d . . . . .
H18A H 0.219672 0.288846 0.095378 0.025 Uiso 1 1 calc R . . . .
H18B H 0.262180 0.205250 0.090166 0.025 Uiso 1 1 calc R . . . .
C19 C 0.31641(16) 0.3807(5) 0.1479(3) 0.0169(11) Uani 1 1 d . . . . .
C20 C 0.25129(17) 0.4539(5) 0.1879(3) 0.0202(11) Uani 1 1 d . . . . .
C21 C 0.20783(18) 0.4762(6) 0.2012(3) 0.0265(13) Uani 1 1 d . . . . .
H21 H 0.185827 0.428046 0.177632 0.032 Uiso 1 1 calc R . . . .
C22 C 0.19788(19) 0.5729(6) 0.2511(3) 0.0292(13) Uani 1 1 d . . . . .
H22 H 0.168342 0.590907 0.261724 0.035 Uiso 1 1 calc R . . . .
C23 C 0.2298(2) 0.6432(6) 0.2854(3) 0.0323(14) Uani 1 1 d . . . . .
H23 H 0.221721 0.709753 0.317808 0.039 Uiso 1 1 calc R . . . .
C24 C 0.27375(19) 0.6181(5) 0.2735(3) 0.0271(13) Uani 1 1 d . . . . .
H24 H 0.295807 0.665168 0.297736 0.032 Uiso 1 1 calc R . . . .
C25 C 0.28363(17) 0.5213(5) 0.2245(3) 0.0194(11) Uani 1 1 d . . . . .
C26 C 0.36477(17) 0.5164(5) 0.2303(3) 0.0193(11) Uani 1 1 d . . . . .
H26A H 0.387739 0.458716 0.214122 0.023 Uiso 1 1 calc R . . . .
H26B H 0.363797 0.516851 0.288139 0.023 Uiso 1 1 calc R . . . .
C27 C 0.37636(17) 0.6420(5) 0.2020(3) 0.0214(12) Uani 1 1 d . . . . .
C28 C 0.36986(17) 0.6746(5) 0.1246(3) 0.0217(11) Uani 1 1 d . . . . .
H28 H 0.357101 0.618190 0.089355 0.026 Uiso 1 1 calc R . . . .
C29 C 0.38200(19) 0.7898(5) 0.0985(3) 0.0242(12) Uani 1 1 d . . . . .
H29 H 0.377078 0.812562 0.045737 0.029 Uiso 1 1 calc R . . . .
C30 C 0.40121(17) 0.8712(5) 0.1495(3) 0.0265(13) Uani 1 1 d . . . . .
H30 H 0.409715 0.949459 0.131482 0.032 Uiso 1 1 calc R . . . .
C31 C 0.40810(18) 0.8396(5) 0.2261(4) 0.0282(13) Uani 1 1 d . . . . .
H31 H 0.421194 0.896164 0.260882 0.034 Uiso 1 1 calc R . . . .
C32 C 0.39595(19) 0.7248(5) 0.2530(3) 0.0239(12) Uani 1 1 d . . . . .
H32 H 0.400969 0.702822 0.305847 0.029 Uiso 1 1 calc R . . . .
N1 N 0.43877(13) 0.1824(4) -0.0016(2) 0.0147(9) Uani 1 1 d . . . . .
N2 N 0.38152(13) 0.0702(4) -0.0192(2) 0.0164(9) Uani 1 1 d . . . . .
N3 N 0.32299(13) 0.4734(4) 0.2003(2) 0.0174(9) Uani 1 1 d . . . . .
N4 N 0.27286(13) 0.3679(4) 0.1424(2) 0.0160(9) Uani 1 1 d . . . . .
Se1 Se 0.31834(2) 0.30361(5) -0.03416(3) 0.01753(15) Uani 1 1 d . . . . .
Br1 Br 0.40428(2) 0.22365(5) 0.19607(3) 0.02103(15) Uani 1 1 d . . . . .
Pd1 Pd 0.35873(2) 0.27703(3) 0.08475(2) 0.01440(13) Uani 1 1 d . . . . .
Br2 Br 0.18236(2) 0.12181(5) -0.06649(3) 0.02662(16) 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.504(7) . ?
C1 N1 1.471(6) . ?
C2 C3 1.391(7) . ?
C2 C7 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(7) . ?
C8 C13 1.395(7) . ?
C8 N1 1.396(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(7) . ?
C13 N2 1.398(7) . ?
C14 N1 1.343(6) . ?
C14 N2 1.347(7) . ?
C14 Pd1 2.021(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(7) . ?
C15 N2 1.461(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 Se1 1.985(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(7) . ?
C17 Se1 1.950(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N4 1.464(6) . ?
C19 N3 1.371(6) . ?
C19 N4 1.354(6) . ?
C19 Pd1 2.042(5) . ?
C20 C21 1.382(8) . ?
C20 C25 1.391(7) . ?
C20 N4 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C25 N3 1.386(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.504(7) . ?
C26 N3 1.466(6) . ?
C27 C28 1.387(7) . ?
C27 C32 1.397(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(8) . ?
C32 H32 0.9500 . ?
Se1 Pd1 2.4048(6) . ?
Br1 Pd1 2.4396(6) . ?

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
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.2(4) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C1 121.0(5) . . ?
C7 C2 C3 118.7(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(5) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C13 122.0(5) . . ?
C9 C8 N1 131.6(5) . . ?
C13 C8 N1 106.4(4) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.9(5) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C8 C13 N2 106.0(4) . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 N2 132.7(5) . . ?
N1 C14 N2 107.8(4) . . ?
N1 C14 Pd1 129.8(4) . . ?
N2 C14 Pd1 122.3(4) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 C16 110.9(4) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 Se1 114.4(3) . . ?
H16A C16 H16B 107.6 . . ?
Se1 C16 H16A 108.7 . . ?
Se1 C16 H16B 108.7 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C18 C17 Se1 113.3(4) . . ?
Se1 C17 H17A 108.9 . . ?
Se1 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N4 C18 C17 110.5(4) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N3 C19 Pd1 131.7(4) . . ?
N4 C19 N3 105.6(4) . . ?
N4 C19 Pd1 122.6(4) . . ?
C21 C20 C25 121.8(5) . . ?
C21 C20 N4 132.5(5) . . ?
C25 C20 N4 105.6(4) . . ?
C20 C21 H21 121.7 . . ?
C20 C21 C22 116.6(5) . . ?
C22 C21 H21 121.7 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.6 . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 C20 121.5(5) . . ?
N3 C25 C20 107.0(4) . . ?
N3 C25 C24 131.5(5) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
N3 C26 C27 113.0(4) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 C32 119.4(5) . . ?
C32 C27 C26 119.8(5) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C8 N1 C1 124.5(4) . . ?
C14 N1 C1 125.5(4) . . ?
C14 N1 C8 109.8(4) . . ?
C13 N2 C15 127.3(4) . . ?
C14 N2 C13 109.9(4) . . ?
C14 N2 C15 122.1(4) . . ?
C19 N3 C25 110.3(4) . . ?
C19 N3 C26 126.7(4) . . ?
C25 N3 C26 122.9(4) . . ?
C19 N4 C18 124.0(4) . . ?
C19 N4 C20 111.4(4) . . ?
C20 N4 C18 123.7(4) . . ?
C16 Se1 Pd1 101.12(15) . . ?
C17 Se1 C16 97.7(2) . . ?
C17 Se1 Pd1 103.39(15) . . ?
C14 Pd1 C19 175.69(19) . . ?
C14 Pd1 Se1 83.59(13) . . ?
C14 Pd1 Br1 88.39(13) . . ?
C19 Pd1 Se1 92.85(14) . . ?
C19 Pd1 Br1 95.05(13) . . ?
Se1 Pd1 Br1 171.55(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
