# 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).
#
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# 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
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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 \w-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 > 2\s(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/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0178(2) 0.0164(2) 0.0175(2) 0.0123(2) 0.0145(2) 0.0129(2)
Hg2 0.0235(3) 0.0241(3) 0.0268(3) 0.0202(2) 0.0206(2) 0.0176(2)
Se1 0.0217(6) 0.0190(6) 0.0220(6) 0.0159(6) 0.0184(6) 0.0156(6)
Br2 0.0281(7) 0.0234(7) 0.0319(7) 0.0217(6) 0.0256(7) 0.0192(6)
Br4 0.0410(8) 0.0296(7) 0.0346(8) 0.0279(7) 0.0328(7) 0.0284(7)
Br1 0.0268(7) 0.0218(6) 0.0266(7) 0.0197(6) 0.0224(6) 0.0197(6)
Br3 0.0381(10) 0.0890(17) 0.0515(12) 0.0516(13) 0.0362(10) 0.0498(12)
S1 0.060(3) 0.069(3) 0.068(3) 0.063(3) 0.048(3) 0.050(3)
N3 0.013(5) 0.016(5) 0.011(5) 0.009(4) 0.008(4) 0.010(4)
N2 0.011(5) 0.013(5) 0.016(5) 0.008(4) 0.010(4) 0.009(4)
N4 0.021(5) 0.013(5) 0.017(5) 0.010(5) 0.016(5) 0.010(5)
C20 0.032(7) 0.022(6) 0.029(7) 0.022(6) 0.026(7) 0.023(6)
C19 0.020(6) 0.018(6) 0.024(6) 0.016(6) 0.018(6) 0.015(5)
O1 0.033(6) 0.026(5) 0.021(5) 0.018(5) 0.014(5) 0.015(5)
C3 0.023(6) 0.018(6) 0.020(6) 0.016(6) 0.016(6) 0.015(6)
C2 0.014(6) 0.013(5) 0.013(6) 0.009(5) 0.011(5) 0.009(5)
C16 0.019(6) 0.021(6) 0.017(6) 0.016(5) 0.015(5) 0.016(5)
C4 0.019(6) 0.014(6) 0.022(6) 0.015(6) 0.013(6) 0.011(5)
N1 0.023(5) 0.022(5) 0.027(5) 0.022(5) 0.022(5) 0.020(5)
C15 0.018(6) 0.012(5) 0.014(6) 0.007(5) 0.010(5) 0.012(5)
C17 0.017(6) 0.015(6) 0.026(7) 0.015(6) 0.016(6) 0.011(5)
C11 0.015(6) 0.023(7) 0.015(6) 0.010(6) 0.010(6) 0.009(6)
C10 0.019(6) 0.016(6) 0.017(6) 0.011(6) 0.012(6) 0.010(6)
C24 0.022(6) 0.032(7) 0.027(7) 0.025(7) 0.020(6) 0.020(6)
C27 0.027(7) 0.022(6) 0.023(6) 0.019(6) 0.020(6) 0.019(6)
C25 0.015(6) 0.009(5) 0.013(6) 0.004(5) 0.008(5) 0.005(5)
C7 0.014(6) 0.015(6) 0.017(6) 0.012(5) 0.013(5) 0.009(5)
C21 0.022(7) 0.012(6) 0.013(6) 0.008(5) 0.010(6) 0.008(6)
C12 0.050(10) 0.029(8) 0.040(9) 0.027(8) 0.040(9) 0.024(8)
C22 0.030(8) 0.020(7) 0.015(6) 0.011(6) 0.013(7) 0.014(7)
C5 0.018(6) 0.025(7) 0.024(7) 0.021(6) 0.016(6) 0.016(6)
C6 0.021(6) 0.027(7) 0.029(7) 0.025(6) 0.021(6) 0.020(6)
C9 0.021(6) 0.013(5) 0.018(6) 0.012(5) 0.016(5) 0.012(5)
C26 0.023(7) 0.019(6) 0.022(7) 0.014(6) 0.015(6) 0.017(6)
C28 0.017(6) 0.033(8) 0.015(6) 0.018(6) 0.013(6) 0.016(6)
C1 0.018(6) 0.019(6) 0.013(5) 0.014(5) 0.014(5) 0.015(5)
C14 0.028(7) 0.025(7) 0.025(7) 0.019(6) 0.022(6) 0.022(6)
C31 0.062(11) 0.052(10) 0.062(11) 0.052(10) 0.058(10) 0.049(10)
C18 0.035(7) 0.025(7) 0.028(7) 0.023(6) 0.027(7) 0.027(7)
C8 0.025(6) 0.026(7) 0.025(7) 0.020(6) 0.022(6) 0.021(6)
C32 0.048(9) 0.049(9) 0.044(9) 0.042(9) 0.041(9) 0.043(9)
C23 0.014(7) 0.041(10) 0.026(8) 0.023(8) 0.013(7) 0.014(7)
C30 0.057(12) 0.034(9) 0.046(10) 0.029(9) 0.045(10) 0.034(9)
C29 0.036(8) 0.033(8) 0.025(7) 0.022(7) 0.027(7) 0.021(8)
C13 0.038(8) 0.037(8) 0.038(8) 0.033(7) 0.033(7) 0.032(7)
C33B 0.13(2) 0.14(2) 0.13(3) 0.13(2) 0.12(2) 0.12(2)
C34B 0.13(2) 0.14(2) 0.13(3) 0.13(2) 0.12(2) 0.12(2)
C33A 0.13(2) 0.14(2) 0.13(3) 0.13(2) 0.12(2) 0.12(2)
C34A 0.13(2) 0.14(2) 0.13(3) 0.13(2) 0.12(2) 0.12(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
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 ?
_shelx_fab_file
;
-24 10 9 0.0000 0.0000
-24 10 10 0.0000 0.0000
-24 11 8 0.0000 0.0000
-24 11 9 0.0000 0.0000
-24 11 10 0.0000 0.0000
-24 11 11 0.0000 0.0000
-24 12 7 0.0000 0.0000
-24 12 8 0.0000 0.0000
-24 12 9 0.0000 0.0000
-24 12 10 0.0000 0.0000
-24 12 11 0.0000 0.0000
-24 12 12 0.0000 0.0000
-24 13 6 0.0000 0.0000
-24 13 7 0.0000 0.0000
-24 13 8 0.0000 0.0000
-24 13 9 0.0000 0.0000
-24 13 10 0.0000 0.0000
-24 13 11 0.0000 0.0000
-24 13 12 0.0000 0.0000
-24 14 6 0.0000 0.0000
-24 14 7 0.0000 0.0000
-24 14 8 0.0000 0.0000
-24 14 9 0.0000 0.0000
-24 14 10 0.0000 0.0000
-24 14 11 0.0000 0.0000
-24 15 6 0.0000 0.0000
-24 15 7 0.0000 0.0000
-24 15 8 0.0000 0.0000
-24 15 9 0.0000 0.0000
-24 16 5 0.0000 0.0000
-24 16 6 0.0000 0.0000
-24 16 7 0.0000 0.0000
-24 16 8 0.0000 0.0000
-23 8 8 0.0000 0.0000
-23 9 7 0.0000 0.0000
-23 9 8 0.0000 0.0000
-23 9 9 0.0000 0.0000
-23 10 6 0.0000 0.0000
-23 10 7 0.0000 0.0000
-23 10 8 0.0000 0.0000
-23 10 9 0.0000 0.0000
-23 10 10 0.0000 0.0000
-23 11 6 0.0000 0.0000
-23 11 7 0.0000 0.0000
-23 11 8 0.0000 0.0000
-23 11 9 0.0000 0.0000
-23 11 10 0.0000 0.0000
-23 11 11 0.0000 0.0000
-23 12 5 0.0000 0.0000
-23 12 6 0.0000 0.0000
-23 12 7 0.0000 0.0000
-23 12 8 0.0000 0.0000
-23 12 9 0.0000 0.0000
-23 12 10 0.0000 0.0000
-23 12 11 0.0000 0.0000
-23 12 12 0.0000 0.0000
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23 -15 -4 0.0000 -0.0000
23 -15 -3 0.0000 -0.0000
23 -14 -11 0.0000 -0.0000
23 -14 -10 0.0000 -0.0000
23 -14 -9 0.0000 -0.0000
23 -14 -8 0.0000 -0.0000
23 -14 -7 0.0000 -0.0000
23 -14 -6 0.0000 -0.0000
23 -14 -5 0.0000 -0.0000
23 -14 -4 0.0000 -0.0000
23 -13 -12 0.0000 -0.0000
23 -13 -11 0.0000 -0.0000
23 -13 -10 0.0000 -0.0000
23 -13 -9 0.0000 -0.0000
23 -13 -8 0.0000 -0.0000
23 -13 -7 0.0000 -0.0000
23 -13 -6 0.0000 -0.0000
23 -13 -5 0.0000 -0.0000
23 -13 -4 0.0000 -0.0000
23 -12 -12 0.0000 -0.0000
23 -12 -11 0.0000 -0.0000
23 -12 -10 0.0000 -0.0000
23 -12 -9 0.0000 -0.0000
23 -12 -8 0.0000 -0.0000
23 -12 -7 0.0000 -0.0000
23 -12 -6 0.0000 -0.0000
23 -12 -5 0.0000 -0.0000
23 -11 -11 0.0000 -0.0000
23 -11 -10 0.0000 -0.0000
23 -11 -9 0.0000 -0.0000
23 -11 -8 0.0000 -0.0000
23 -11 -7 0.0000 -0.0000
23 -11 -6 0.0000 -0.0000
23 -10 -10 0.0000 -0.0000
23 -10 -9 0.0000 -0.0000
23 -10 -8 0.0000 -0.0000
23 -10 -7 0.0000 -0.0000
23 -10 -6 0.0000 -0.0000
23 -9 -9 0.0000 -0.0000
23 -9 -8 0.0000 -0.0000
23 -9 -7 0.0000 -0.0000
23 -8 -8 0.0000 -0.0000
24 -16 -8 0.0000 -0.0000
24 -16 -7 0.0000 -0.0000
24 -16 -6 0.0000 -0.0000
24 -15 -9 0.0000 -0.0000
24 -15 -8 0.0000 -0.0000
24 -15 -7 0.0000 -0.0000
24 -15 -6 0.0000 -0.0000
24 -14 -11 0.0000 -0.0000
24 -14 -10 0.0000 -0.0000
24 -14 -9 0.0000 -0.0000
24 -14 -8 0.0000 -0.0000
24 -14 -7 0.0000 -0.0000
24 -14 -6 0.0000 -0.0000
24 -13 -12 0.0000 -0.0000
24 -13 -11 0.0000 -0.0000
24 -13 -10 0.0000 -0.0000
24 -13 -9 0.0000 -0.0000
24 -13 -8 0.0000 -0.0000
24 -13 -7 0.0000 -0.0000
24 -13 -6 0.0000 -0.0000
24 -12 -12 0.0000 -0.0000
24 -12 -11 0.0000 -0.0000
24 -12 -10 0.0000 -0.0000
24 -12 -9 0.0000 -0.0000
24 -12 -8 0.0000 -0.0000
24 -12 -7 0.0000 -0.0000
24 -11 -11 0.0000 -0.0000
24 -11 -10 0.0000 -0.0000
24 -11 -9 0.0000 -0.0000
24 -11 -8 0.0000 -0.0000
24 -10 -10 0.0000 -0.0000
24 -10 -9 0.0000 -0.0000
0 0 0 0.0 0.0
;
_iucr_refine_instructions_details
;
complex-c1.res created by SHELXL-2014/7
TITL Complex-C1.res in R3
CELL 0.71075 19.1533 19.1533 19.1533 116.877 116.877 116.877
ZERR 3 0.0028 0.0028 0.0028 0.001 0.001 0.001
LATT -1
SYMM +Z,+X,+Y
SYMM +Y,+Z,+X
SFAC C H Br Hg N O S Se
UNIT 102 108 12 6 12 3 3 3
SADI S1 C34B S1 C34A S1 C33B S1 C33A
EADP C33A C33B C34A C34B
L.S. 7
PLAN 20
TEMP -173.15
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta 50
ABIN
OMIT -1 0 0
OMIT 0 0 1
OMIT -2 1 1
OMIT -1 -1 2
OMIT -2 0 2
OMIT 0 -2 2
OMIT 0 -2 1
OMIT -1 -1 1
OMIT -3 -1 1
OMIT -1 0 2
OMIT -2 -1 1
REM
REM
REM
WGHT 0.040800
FVAR 0.20096 0.52669
HG1 4 0.541968 0.146630 0.564324 11.00000 0.01781 0.01636 =
0.01750 0.01228 0.01451 0.01293
HG2 4 0.616699 -0.019482 0.652031 11.00000 0.02353 0.02408 =
0.02685 0.02018 0.02059 0.01756
SE1 8 0.412422 0.078906 0.618781 11.00000 0.02168 0.01896 =
0.02199 0.01586 0.01835 0.01562
BR2 3 0.393296 -0.277701 0.468491 11.00000 0.02812 0.02336 =
0.03191 0.02169 0.02560 0.01920
BR4 3 0.680784 0.162716 0.825784 11.00000 0.04102 0.02961 =
0.03463 0.02787 0.03276 0.02843
BR1 3 0.534335 -0.036622 0.480068 11.00000 0.02682 0.02179 =
0.02663 0.01969 0.02239 0.01969
BR3 3 0.827606 0.065279 0.778146 11.00000 0.03811 0.08905 =
0.05146 0.05165 0.03619 0.04978
S1 7 0.527683 0.313551 0.498546 11.00000 0.05995 0.06899 =
0.06767 0.06266 0.04753 0.04981
N3 5 0.259240 -0.016069 0.344912 11.00000 0.01300 0.01573 =
0.01097 0.00926 0.00778 0.00970
N2 5 0.758513 0.399239 0.866437 11.00000 0.01055 0.01303 =
0.01551 0.00842 0.00971 0.00944
N4 5 0.270398 -0.104685 0.240817 11.00000 0.02129 0.01311 =
0.01668 0.01042 0.01637 0.01003
C20 1 0.135879 -0.184950 0.137867 11.00000 0.03159 0.02216 =
0.02923 0.02212 0.02563 0.02289
C19 1 0.340140 -0.006005 0.361263 11.00000 0.01982 0.01757 =
0.02379 0.01572 0.01793 0.01471
O1 6 0.595162 0.328639 0.596040 11.00000 0.03257 0.02560 =
0.02067 0.01774 0.01441 0.01500
C3 1 0.962387 0.603932 1.130655 11.00000 0.02250 0.01764 =
0.01982 0.01623 0.01566 0.01528
AFIX 43
H3 2 0.920125 0.611960 1.138467 11.00000 -1.20000
AFIX 0
C2 1 0.891760 0.501695 1.001679 11.00000 0.01415 0.01260 =
0.01348 0.00930 0.01056 0.00851
C16 1 0.562896 0.277808 0.801524 11.00000 0.01877 0.02113 =
0.01700 0.01610 0.01508 0.01618
AFIX 23
H16A 2 0.519385 0.290589 0.805106 11.00000 -1.20000
H16B 2 0.616583 0.299315 0.874587 11.00000 -1.20000
AFIX 0
C4 1 1.096252 0.691674 1.244894 11.00000 0.01941 0.01413 =
0.02220 0.01484 0.01288 0.01107
AFIX 43
H4 2 1.147591 0.762723 1.333923 11.00000 -1.20000
AFIX 0
N1 5 0.851251 0.373975 0.848629 11.00000 0.02296 0.02217 =
0.02658 0.02151 0.02218 0.01995
C15 1 0.661579 0.380719 0.836421 11.00000 0.01764 0.01242 =
0.01445 0.00708 0.00988 0.01203
AFIX 23
H15A 2 0.607492 0.352942 0.758149 11.00000 -1.20000
H15B 2 0.716237 0.471467 0.918116 11.00000 -1.20000
AFIX 0
C17 1 0.278845 0.044521 0.507219 11.00000 0.01735 0.01492 =
0.02562 0.01535 0.01619 0.01148
AFIX 23
H17A 2 0.184325 -0.055019 0.425215 11.00000 -1.20000
H17B 2 0.284912 0.097884 0.562402 11.00000 -1.20000
AFIX 0
C11 1 1.162554 0.569236 0.899303 11.00000 0.01543 0.02296 =
0.01525 0.01011 0.01023 0.00914
AFIX 43
H11 2 1.250450 0.618388 0.953303 11.00000 -1.20000
AFIX 0
C10 1 1.087891 0.486565 0.886937 11.00000 0.01895 0.01566 =
0.01702 0.01114 0.01229 0.00952
AFIX 43
H10 2 1.123156 0.477732 0.930503 11.00000 -1.20000
AFIX 0
C24 1 0.007211 -0.184439 0.134158 11.00000 0.02184 0.03203 =
0.02657 0.02470 0.01969 0.02011
AFIX 43
H24 2 0.001493 -0.145700 0.179896 11.00000 -1.20000
AFIX 0
C27 1 0.418970 -0.019759 0.247918 11.00000 0.02688 0.02202 =
0.02271 0.01945 0.02006 0.01882
C25 1 0.129783 -0.127207 0.206432 11.00000 0.01477 0.00884 =
0.01280 0.00442 0.00814 0.00533
C7 1 0.952599 0.488541 0.992406 11.00000 0.01385 0.01455 =
0.01732 0.01241 0.01263 0.00886
C21 1 0.021004 -0.302537 -0.004802 11.00000 0.02216 0.01238 =
0.01310 0.00819 0.00991 0.00765
AFIX 43
H21 2 0.023943 -0.344630 -0.052187 11.00000 -1.20000
AFIX 0
C12 1 1.113341 0.582100 0.836003 11.00000 0.04963 0.02937 =
0.04049 0.02742 0.04013 0.02383
AFIX 43
H12 2 1.165717 0.637627 0.844254 11.00000 -1.20000
AFIX 0
C22 1 -0.096440 -0.356407 -0.075589 11.00000 0.03005 0.01964 =
0.01520 0.01110 0.01338 0.01397
AFIX 43
H22 2 -0.174444 -0.433897 -0.173767 11.00000 -1.20000
AFIX 0
C5 1 1.160781 0.680894 1.235789 11.00000 0.01763 0.02480 =
0.02389 0.02098 0.01612 0.01609
AFIX 43
H5 2 1.254608 0.746112 1.317969 11.00000 -1.20000
AFIX 0
C6 1 1.087747 0.575205 1.107035 11.00000 0.02091 0.02745 =
0.02936 0.02453 0.02119 0.01957
AFIX 43
H6 2 1.127148 0.562833 1.097730 11.00000 -1.20000
AFIX 0
C9 1 0.960376 0.416705 0.809616 11.00000 0.02101 0.01266 =
0.01787 0.01247 0.01610 0.01187
C26 1 0.324411 -0.126027 0.211853 11.00000 0.02319 0.01852 =
0.02200 0.01397 0.01530 0.01658
AFIX 23
H26A 2 0.373984 -0.122855 0.265946 11.00000 -1.20000
H26B 2 0.245643 -0.218764 0.112339 11.00000 -1.20000
AFIX 0
C28 1 0.558766 0.074307 0.355248 11.00000 0.01713 0.03337 =
0.01514 0.01804 0.01267 0.01585
AFIX 43
H28 2 0.593256 0.069172 0.404019 11.00000 -1.20000
AFIX 0
C1 1 0.738400 0.325285 0.779348 11.00000 0.01827 0.01860 =
0.01324 0.01390 0.01355 0.01477
C14 1 0.911590 0.431313 0.744975 11.00000 0.02798 0.02504 =
0.02486 0.01945 0.02177 0.02226
AFIX 43
H14 2 0.823159 0.381472 0.689431 11.00000 -1.20000
AFIX 0
C31 1 0.460625 0.089597 0.210470 11.00000 0.06223 0.05172 =
0.06159 0.05158 0.05838 0.04866
AFIX 43
H31 2 0.425860 0.093063 0.159840 11.00000 -1.20000
AFIX 0
C18 1 0.301187 0.083931 0.458215 11.00000 0.03474 0.02546 =
0.02805 0.02303 0.02707 0.02699
AFIX 23
H18A 2 0.246673 0.086387 0.423427 11.00000 -1.20000
H18B 2 0.400234 0.178105 0.538052 11.00000 -1.20000
AFIX 0
C8 1 0.876165 0.326681 0.793960 11.00000 0.02475 0.02624 =
0.02470 0.02024 0.02209 0.02106
AFIX 23
H8A 2 0.786204 0.230396 0.694635 11.00000 -1.20000
H8B 2 0.925346 0.326572 0.843351 11.00000 -1.20000
AFIX 0
C32 1 0.371137 -0.011736 0.176470 11.00000 0.04848 0.04887 =
0.04442 0.04162 0.04112 0.04326
AFIX 43
H32 2 0.276022 -0.076009 0.103125 11.00000 -1.20000
AFIX 0
C23 1 -0.106519 -0.304176 -0.011926 11.00000 0.01439 0.04149 =
0.02583 0.02322 0.01272 0.01439
AFIX 43
H23 2 -0.192827 -0.349135 -0.066822 11.00000 -1.20000
AFIX 0
C30 1 0.598398 0.183653 0.316942 11.00000 0.05684 0.03368 =
0.04599 0.02867 0.04525 0.03433
AFIX 43
H30 2 0.659553 0.252689 0.340648 11.00000 -1.20000
AFIX 0
C29 1 0.647552 0.177103 0.389551 11.00000 0.03573 0.03348 =
0.02505 0.02178 0.02724 0.02125
AFIX 43
H29 2 0.743303 0.243359 0.464232 11.00000 -1.20000
AFIX 0
C13 1 0.986252 0.513743 0.759291 11.00000 0.03757 0.03736 =
0.03807 0.03341 0.03316 0.03214
AFIX 43
H13 2 0.952804 0.524903 0.717896 11.00000 -1.20000
AFIX 0
PART 2
C33B 1 0.621765 0.399992 0.505068 -21.00000 0.12615 0.13828 =
0.13353 0.13228 0.12130 0.12466
AFIX 137
H33A 2 0.694393 0.499319 0.589349 -21.00000 -1.50000
H33B 2 0.560590 0.365657 0.423678 -21.00000 -1.50000
H33C 2 0.664307 0.384609 0.505919 -21.00000 -1.50000
AFIX 0
C34B 1 0.504655 0.392034 0.538172 -21.00000 0.12615 0.13828 =
0.13353 0.13228 0.12130 0.12466
AFIX 137
H34A 2 0.458427 0.361506 0.548517 -21.00000 -1.50000
H34B 2 0.447368 0.367001 0.463660 -21.00000 -1.50000
H34C 2 0.594921 0.492754 0.625140 -21.00000 -1.50000
AFIX 0
PART 0
PART 1
C33A 1 0.650022 0.410678 0.533026 21.00000 0.12615 0.13828 =
0.13353 0.13228 0.12130 0.12466
AFIX 137
H33D 2 0.741854 0.496054 0.633200 21.00000 -1.50000
H33E 2 0.629745 0.433992 0.499219 21.00000 -1.50000
H33F 2 0.648434 0.357535 0.486380 21.00000 -1.50000
AFIX 0
C34A 1 0.576340 0.447323 0.604283 21.00000 0.12615 0.13828 =
0.13353 0.13228 0.12130 0.12466
AFIX 137
H34D 2 0.565536 0.445047 0.648899 21.00000 -1.50000
H34E 2 0.517703 0.436928 0.548648 21.00000 -1.50000
H34F 2 0.673416 0.535965 0.675350 21.00000 -1.50000
AFIX 0
HKLF 4
REM Complex-C1.res in R3
REM R1 = 0.0552 for 8862 Fo > 4sig(Fo) and 0.0594 for all 9631 data
REM 429 parameters refined using 7 restraints
END
WGHT 0.0408 0.0000
REM Highest difference peak 1.973, deepest hole -2.309, 1-sigma level 0.229
Q1 1 0.4514 0.0687 0.7265 11.00000 0.05 1.97
Q2 1 1.0498 0.4797 0.7015 11.00000 0.05 1.83
Q3 1 0.5375 0.2131 0.6037 11.00000 0.05 1.49
Q4 1 0.5036 0.1310 0.5839 11.00000 0.05 1.43
Q5 1 0.6318 0.2240 0.3962 11.00000 0.05 1.41
Q6 1 0.6133 -0.0896 0.6146 11.00000 0.05 1.34
Q7 1 0.4809 0.0785 0.4433 11.00000 0.05 1.25
Q8 1 0.5872 0.1507 0.6373 11.00000 0.05 1.21
Q9 1 0.6628 0.2069 0.6235 11.00000 0.05 1.19
Q10 1 0.5753 0.1209 0.5611 11.00000 0.05 1.19
Q11 1 0.5953 0.2019 0.6804 11.00000 0.05 1.17
Q12 1 0.5657 -0.0377 0.6684 11.00000 0.05 1.17
Q13 1 0.5952 0.1799 0.5504 11.00000 0.05 1.13
Q14 1 0.4834 0.0266 0.5072 11.00000 0.05 1.12
Q15 1 0.6785 0.0112 0.6469 11.00000 0.05 1.11
Q16 1 0.6166 0.2843 0.6318 11.00000 0.05 1.08
Q17 1 0.8583 0.0837 0.7563 11.00000 0.05 1.08
Q18 1 0.5492 0.1826 0.5392 11.00000 0.05 1.08
Q19 1 0.6593 -0.0130 0.7336 11.00000 0.05 1.08
Q20 1 0.4243 0.0790 0.5082 11.00000 0.05 1.08
REM The information below was added by Olex2.
REM
REM R1 = 0.0552 for 8862 Fo > 4sig(Fo) and 0.0594 for all 9635 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.97, deepest hole -2.31
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0594
REM R1_gt = 0.0552
REM wR_ref = 0.1214
REM GOOF = 1.029
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 9635
REM Reflections_gt = 8862
REM Parameters = n/a
REM Hole = -2.31
REM Peak = 1.97
REM Flack = -0.034(9)
;
_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 \w-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 > 2\s(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/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/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 . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0642(18) 0.069(2) 0.0577(17) -0.0096(14) 0.0242(15) -0.0088(14)
C2 0.0475(14) 0.0504(15) 0.0506(14) -0.0060(12) 0.0208(12) -0.0003(11)
C3 0.0534(16) 0.0633(17) 0.0605(17) -0.0123(13) 0.0276(14) -0.0167(12)
C4 0.0496(15) 0.0627(17) 0.0556(15) -0.0102(13) 0.0281(12) -0.0127(12)
C5 0.0410(13) 0.0409(13) 0.0534(14) -0.0031(11) 0.0217(11) 0.0014(10)
C6 0.0465(13) 0.0477(14) 0.0542(15) -0.0046(12) 0.0222(12) -0.0075(11)
C7 0.0491(14) 0.0486(14) 0.0526(15) 0.0020(11) 0.0241(12) -0.0007(11)
C8 0.0405(12) 0.0427(12) 0.0511(13) -0.0031(11) 0.0206(11) 0.0009(10)
C9 0.0449(13) 0.0423(14) 0.0462(13) -0.0015(10) 0.0200(11) -0.0016(10)
C10 0.0447(14) 0.0521(15) 0.0585(16) -0.0006(12) 0.0225(12) 0.0028(11)
C11 0.0612(17) 0.0406(14) 0.0634(16) 0.0013(12) 0.0276(14) 0.0061(11)
C12 0.0545(15) 0.0451(15) 0.0555(16) 0.0000(12) 0.0215(13) -0.0038(11)
C13 0.0427(14) 0.0521(16) 0.079(2) 0.0055(14) 0.0183(14) -0.0012(11)
C14 0.0449(14) 0.0416(14) 0.0778(19) 0.0064(13) 0.0190(13) 0.0040(11)
C15 0.072(2) 0.0496(18) 0.118(3) -0.0059(19) 0.035(2) -0.0105(15)
C16 0.0546(15) 0.0480(14) 0.0558(16) -0.0050(12) 0.0268(13) -0.0055(11)
C17 0.0507(14) 0.0474(15) 0.0549(15) -0.0027(12) 0.0243(12) -0.0027(11)
C18 0.109(3) 0.079(2) 0.0475(16) -0.0035(15) 0.0341(17) -0.0082(19)
O1 0.0822(16) 0.1017(18) 0.0513(12) -0.0038(11) 0.0276(11) -0.0125(12)
O2 0.103(2) 0.0472(14) 0.222(4) 0.0011(18) 0.070(2) -0.0059(13)
O3 0.0941(16) 0.0519(12) 0.0636(13) -0.0120(10) 0.0328(12) -0.0159(10)
O4 0.0981(16) 0.0592(13) 0.0500(11) -0.0048(9) 0.0313(11) -0.0158(10)
_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) . . . . ?
_iucr_refine_instructions_details
;
2b.res created by SHELXL-2014/7
TITL 2b
CELL 0.71073 25.424 8.1347 15.68 90 113.947 90
ZERR 8 0.008 0.0017 0.004 0 0.013 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H O
UNIT 144 112 32
L.S. 10
PLAN 20
TEMP -173.15
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta 50
REM
REM
REM
WGHT 0.095000
FVAR 0.25067
C1 1 0.736654 0.898101 1.320400 11.00000 0.06419 0.06917 =
0.05774 -0.00965 0.02425 -0.00881
AFIX 43
H1 2 0.768391 0.971364 1.337519 11.00000 -1.20000
AFIX 0
C2 1 0.710286 0.845266 1.222008 11.00000 0.04748 0.05042 =
0.05056 -0.00605 0.02080 -0.00028
C3 1 0.733208 0.898715 1.160526 11.00000 0.05339 0.06332 =
0.06048 -0.01225 0.02761 -0.01670
AFIX 43
H3 2 0.765742 0.969443 1.182159 11.00000 -1.20000
AFIX 0
C4 1 0.709301 0.850368 1.067692 11.00000 0.04963 0.06268 =
0.05560 -0.01019 0.02809 -0.01273
AFIX 43
H4 2 0.725415 0.888466 1.026240 11.00000 -1.20000
AFIX 0
C5 1 0.661586 0.745796 1.034964 11.00000 0.04104 0.04090 =
0.05344 -0.00309 0.02169 0.00138
C6 1 0.639224 0.693365 1.097962 11.00000 0.04646 0.04767 =
0.05423 -0.00464 0.02217 -0.00750
AFIX 43
H6 2 0.606873 0.621952 1.076858 11.00000 -1.20000
AFIX 0
C7 1 0.662588 0.741916 1.189835 11.00000 0.04906 0.04860 =
0.05258 0.00196 0.02411 -0.00067
AFIX 43
H7 2 0.646228 0.705041 1.231194 11.00000 -1.20000
AFIX 0
C8 1 0.636439 0.690688 0.936540 11.00000 0.04045 0.04270 =
0.05113 -0.00307 0.02060 0.00086
C9 1 0.602691 0.534526 0.915414 11.00000 0.04488 0.04226 =
0.04619 -0.00152 0.01997 -0.00156
C10 1 0.630324 0.384293 0.929868 11.00000 0.04475 0.05209 =
0.05853 -0.00057 0.02252 0.00280
AFIX 43
H10 2 0.671045 0.380488 0.951597 11.00000 -1.20000
AFIX 0
C11 1 0.599695 0.241366 0.913236 11.00000 0.06121 0.04057 =
0.06340 0.00126 0.02757 0.00613
AFIX 43
H11 2 0.619146 0.138816 0.922966 11.00000 -1.20000
AFIX 0
C12 1 0.540176 0.245230 0.882130 11.00000 0.05453 0.04514 =
0.05552 0.00005 0.02150 -0.00382
C13 1 0.512350 0.395135 0.866715 11.00000 0.04272 0.05211 =
0.07879 0.00552 0.01825 -0.00119
AFIX 43
H13 2 0.471611 0.398960 0.844633 11.00000 -1.20000
AFIX 0
C14 1 0.543392 0.538972 0.883211 11.00000 0.04489 0.04159 =
0.07785 0.00644 0.01903 0.00398
AFIX 43
H14 2 0.524005 0.641720 0.872431 11.00000 -1.20000
AFIX 0
C15 1 0.506558 0.094093 0.867829 11.00000 0.07235 0.04960 =
0.11824 -0.00588 0.03482 -0.01053
AFIX 43
H15 2 0.465846 0.104040 0.838910 11.00000 -1.20000
AFIX 0
C16 1 0.642452 0.779306 0.869313 11.00000 0.05464 0.04797 =
0.05576 -0.00496 0.02682 -0.00553
AFIX 43
H16 2 0.661871 0.881659 0.886892 11.00000 -1.20000
AFIX 0
C17 1 0.621785 0.732576 0.771220 11.00000 0.05068 0.04744 =
0.05494 -0.00271 0.02433 -0.00273
C18 1 0.606210 0.829542 0.621544 11.00000 0.10912 0.07861 =
0.04751 -0.00346 0.03409 -0.00823
AFIX 137
H18A 2 0.606706 0.932460 0.589391 11.00000 -1.50000
H18B 2 0.567246 0.783435 0.595361 11.00000 -1.50000
H18C 2 0.632978 0.751039 0.613196 11.00000 -1.50000
AFIX 0
O1 3 0.722045 0.857910 1.380295 11.00000 0.08220 0.10167 =
0.05135 -0.00385 0.02764 -0.01249
O2 3 0.525820 -0.040109 0.889297 11.00000 0.10295 0.04720 =
0.22209 0.00114 0.06961 -0.00592
O3 3 0.606694 0.598662 0.738555 11.00000 0.09414 0.05191 =
0.06364 -0.01205 0.03281 -0.01591
O4 3 0.623446 0.861499 0.719781 11.00000 0.09812 0.05919 =
0.05003 -0.00481 0.03135 -0.01580
HKLF 4
REM 2b
REM R1 = 0.0785 for 1881 Fo > 4sig(Fo) and 0.0936 for all 2713 data
REM 200 parameters refined using 0 restraints
END
WGHT 0.0950 0.0000
REM Highest difference peak 0.268, deepest hole -0.279, 1-sigma level 0.076
Q1 1 0.7009 0.8581 0.8761 11.00000 0.05 0.27
Q2 1 0.5204 -0.0324 0.8112 11.00000 0.05 0.25
Q3 1 0.6977 0.9723 1.0554 11.00000 0.05 0.25
Q4 1 0.6399 0.6635 1.2638 11.00000 0.05 0.24
Q5 1 0.7317 0.7342 1.3766 11.00000 0.05 0.23
Q6 1 0.7500 1.1120 1.1272 11.00000 0.05 0.22
Q7 1 0.5000 -0.0200 0.7500 10.50000 0.05 0.22
Q8 1 0.6102 0.4818 0.7592 11.00000 0.05 0.22
Q9 1 0.7200 1.0879 1.1330 11.00000 0.05 0.21
Q10 1 0.7946 1.0794 1.4056 11.00000 0.05 0.20
Q11 1 0.7273 0.9844 1.0222 11.00000 0.05 0.20
Q12 1 0.5461 0.6972 0.9992 11.00000 0.05 0.19
Q13 1 0.5220 -0.1763 0.8895 11.00000 0.05 0.19
Q14 1 0.7682 1.0653 1.3511 11.00000 0.05 0.18
Q15 1 0.8103 1.1161 1.1551 11.00000 0.05 0.18
Q16 1 0.6671 0.7517 1.3666 11.00000 0.05 0.18
Q17 1 0.5997 0.5592 1.0551 11.00000 0.05 0.18
Q18 1 0.7063 0.8637 0.7136 11.00000 0.05 0.18
Q19 1 0.6321 0.7777 1.0553 11.00000 0.05 0.18
Q20 1 0.5479 0.9813 0.5772 11.00000 0.05 0.18
REM The information below was added by Olex2.
REM
REM R1 = 0.0785 for 1881 Fo > 4sig(Fo) and 0.0936 for all 13463 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.27, deepest hole -0.28
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0936
REM R1_gt = 0.0785
REM wR_ref = 0.2427
REM GOOF = 1.096
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 13463
REM Reflections_gt = 1881
REM Parameters = n/a
REM Hole = -0.28
REM Peak = 0.27
REM Flack = n/a
;
_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 '\f and \w 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 > 2\s(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/[\s^2^(Fo^2^)+(0.0657P)^2^+2.7256P] where P=(Fo^2^+2Fc^2^)/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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C17 0.0305(19) 0.037(2) 0.0262(18) 0.0125(16) 0.0119(15) 0.0168(16)
C30 0.049(2) 0.027(2) 0.033(2) 0.0084(17) 0.0012(18) 0.0012(17)
C21 0.0233(17) 0.0172(16) 0.0244(17) 0.0039(13) 0.0107(13) 0.0033(13)
C18 0.0321(19) 0.0275(18) 0.0324(19) 0.0165(15) 0.0172(16) 0.0119(15)
C20 0.0217(16) 0.0155(15) 0.0283(18) 0.0018(13) 0.0070(14) 0.0012(12)
C25 0.0297(18) 0.0184(16) 0.0247(17) 0.0017(13) 0.0110(14) 0.0019(13)
C24 0.0262(18) 0.0241(18) 0.0309(19) 0.0030(15) 0.0160(15) 0.0011(14)
C23 0.0216(17) 0.0220(17) 0.0327(19) 0.0002(15) 0.0082(15) 0.0022(13)
C22 0.0251(17) 0.0189(17) 0.0284(18) 0.0039(14) 0.0073(14) 0.0033(13)
C26 0.0230(17) 0.0271(18) 0.0239(17) 0.0038(14) 0.0027(14) 0.0016(14)
C27 0.0183(16) 0.0265(18) 0.0245(17) 0.0046(14) 0.0024(13) 0.0047(13)
C32 0.055(3) 0.030(2) 0.0254(19) 0.0073(16) 0.0170(18) 0.0104(17)
C31 0.079(3) 0.025(2) 0.032(2) 0.0004(17) 0.016(2) 0.014(2)
C29 0.0256(18) 0.038(2) 0.0249(18) 0.0122(16) 0.0047(14) 0.0027(15)
C28 0.0234(17) 0.0317(19) 0.0220(17) 0.0019(14) 0.0036(14) 0.0062(14)
C19 0.0228(17) 0.0220(17) 0.0286(18) 0.0045(14) 0.0102(14) 0.0034(13)
C16 0.0280(19) 0.037(2) 0.0237(18) 0.0036(15) 0.0094(15) 0.0106(15)
C15 0.0253(19) 0.043(2) 0.032(2) 0.0023(17) 0.0078(15) 0.0067(16)
C8 0.0187(18) 0.045(2) 0.044(2) 0.0083(19) 0.0063(16) 0.0069(16)
C1 0.0232(19) 0.069(3) 0.039(2) 0.026(2) 0.0104(17) 0.0103(19)
C2 0.0203(18) 0.050(2) 0.035(2) 0.0212(18) 0.0110(15) 0.0086(16)
C3 0.0285(19) 0.039(2) 0.039(2) 0.0213(18) 0.0139(16) 0.0120(16)
C4 0.0263(19) 0.038(2) 0.032(2) 0.0178(17) 0.0079(15) 0.0010(15)
C5 0.0187(17) 0.049(2) 0.0304(19) 0.0202(17) 0.0070(15) 0.0062(16)
C6 0.031(2) 0.048(2) 0.031(2) 0.0139(18) 0.0144(16) 0.0128(17)
C7 0.0262(19) 0.049(2) 0.030(2) 0.0088(18) 0.0088(16) 0.0011(17)
C9 0.0139(16) 0.052(2) 0.034(2) 0.0116(18) 0.0033(15) 0.0066(15)
C14 0.0156(16) 0.047(2) 0.0299(19) 0.0092(17) 0.0048(14) 0.0079(15)
C13 0.0206(18) 0.048(2) 0.033(2) 0.0084(18) 0.0056(15) 0.0092(16)
C12 0.0231(18) 0.046(2) 0.038(2) 0.0087(18) 0.0033(16) 0.0082(16)
C11 0.0210(18) 0.053(3) 0.040(2) -0.0003(19) 0.0039(16) 0.0103(17)
C10 0.0190(18) 0.062(3) 0.0282(19) 0.0050(19) 0.0060(15) 0.0088(17)
N3 0.0219(14) 0.0232(14) 0.0249(15) 0.0061(12) 0.0103(12) 0.0039(11)
N4 0.0216(14) 0.0197(14) 0.0256(15) 0.0035(12) 0.0072(11) 0.0035(11)
N2 0.0208(15) 0.0417(19) 0.0326(17) 0.0060(14) 0.0077(13) 0.0065(13)
N1 0.0175(15) 0.051(2) 0.0392(18) 0.0150(16) 0.0088(13) 0.0076(14)
O1B 0.041(5) 0.176(13) 0.094(18) 0.031(11) 0.012(6) 0.013(6)
Se1 0.0392(2) 0.0297(2) 0.0303(2) 0.00937(16) 0.01800(16) 0.00923(16)
Br1 0.047(3) 0.053(3) 0.022(3) -0.008(3) 0.027(2) 0.001(3)
Br2 0.053(6) 0.171(14) 0.081(8) 0.089(10) 0.044(6) 0.061(8)
Br2A 0.0468(7) 0.0852(10) 0.0993(11) 0.0567(10) 0.0530(7) 0.0375(8)
Br2B 0.0173(8) 0.0311(9) 0.0330(9) 0.0023(6) 0.0123(6) 0.0060(7)
Br3 0.071(10) 0.33(4) 0.027(6) 0.009(12) 0.009(6) -0.062(16)
Br21 0.0173(8) 0.0311(9) 0.0330(9) 0.0023(6) 0.0123(6) 0.0060(7)
Br31 0.0173(8) 0.0311(9) 0.0330(9) 0.0023(6) 0.0123(6) 0.0060(7)
Br0A 0.0343(2) 0.0320(2) 0.0322(2) 0.00711(16) 0.00995(16) 0.00717(15)
O1A 0.047(6) 0.135(11) 0.090(16) 0.045(10) 0.036(7) 0.026(6)
_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) . . . . ?
_iucr_refine_instructions_details
;
l2br.res created by SHELXL-2014/7
TITL BP_RMS_01REPT100K_0m in P-1
CELL 0.71073 11.4917 11.5144 12.376 96.35 99.617 99.243
ZERR 2 0.0013 0.0012 0.0014 0.005 0.005 0.005
LATT 1
SFAC C H Br N O Se
UNIT 64 68 4 8 2 2
EADP Br2B Br31 Br21
L.S. 8
PLAN -10 0 0
TEMP -173.15
HTAB
BOND $H
CONF
MORE -1
fmap 2
acta
OMIT -1 -2 3
REM
REM
REM
WGHT 0.065700 2.725600
FVAR 0.15282 0.48898
C17 1 0.474673 0.183586 0.367673 11.00000 0.03053 0.03748 =
0.02619 0.01254 0.01194 0.01680
AFIX 23
H17A 2 0.561014 0.190224 0.364707 11.00000 -1.20000
H17B 2 0.463787 0.163502 0.441522 11.00000 -1.20000
AFIX 0
C30 1 0.362085 0.548025 -0.139596 11.00000 0.04878 0.02693 =
0.03298 0.00842 0.00116 0.00118
AFIX 43
H30 2 0.383303 0.628743 -0.149775 11.00000 -1.20000
AFIX 0
C21 1 0.507623 0.124330 0.116979 11.00000 0.02334 0.01722 =
0.02442 0.00395 0.01073 0.00333
C18 1 0.403949 0.083696 0.280384 11.00000 0.03212 0.02754 =
0.03240 0.01646 0.01724 0.01190
AFIX 23
H18A 2 0.437185 0.010524 0.289954 11.00000 -1.20000
H18B 2 0.319508 0.068240 0.290645 11.00000 -1.20000
AFIX 0
C20 1 0.468372 0.152552 0.012060 11.00000 0.02168 0.01551 =
0.02826 0.00181 0.00699 0.00120
C25 1 0.545098 0.171026 -0.062586 11.00000 0.02969 0.01836 =
0.02471 0.00167 0.01103 0.00190
AFIX 43
H25 2 0.517839 0.189341 -0.134415 11.00000 -1.20000
AFIX 0
C24 1 0.663411 0.161296 -0.026610 11.00000 0.02620 0.02415 =
0.03085 0.00302 0.01595 0.00115
AFIX 43
H24 2 0.719146 0.174206 -0.074678 11.00000 -1.20000
AFIX 0
C23 1 0.703195 0.132746 0.079429 11.00000 0.02162 0.02197 =
0.03273 0.00022 0.00818 0.00219
AFIX 43
H23 2 0.785184 0.127144 0.101022 11.00000 -1.20000
AFIX 0
C22 1 0.626353 0.112609 0.153118 11.00000 0.02508 0.01894 =
0.02835 0.00387 0.00727 0.00332
AFIX 43
H22 2 0.652874 0.092002 0.224182 11.00000 -1.20000
AFIX 0
C26 1 0.267330 0.183800 -0.093416 11.00000 0.02303 0.02713 =
0.02395 0.00377 0.00268 0.00158
AFIX 23
H26A 2 0.182902 0.167549 -0.083218 11.00000 -1.20000
H26B 2 0.273969 0.131962 -0.160633 11.00000 -1.20000
AFIX 0
C27 1 0.301034 0.312589 -0.108791 11.00000 0.01827 0.02649 =
0.02448 0.00459 0.00237 0.00473
C32 1 0.289703 0.402273 -0.030000 11.00000 0.05524 0.02970 =
0.02544 0.00733 0.01703 0.01044
AFIX 43
H32 2 0.261066 0.383312 0.034779 11.00000 -1.20000
AFIX 0
C31 1 0.319973 0.520180 -0.044940 11.00000 0.07938 0.02528 =
0.03201 0.00044 0.01613 0.01368
AFIX 43
H31 2 0.311930 0.581857 0.009475 11.00000 -1.20000
AFIX 0
C29 1 0.372978 0.458452 -0.218519 11.00000 0.02558 0.03787 =
0.02494 0.01223 0.00474 0.00271
AFIX 43
H29 2 0.401581 0.477342 -0.283333 11.00000 -1.20000
AFIX 0
C28 1 0.342289 0.340771 -0.203581 11.00000 0.02338 0.03166 =
0.02199 0.00185 0.00357 0.00624
AFIX 43
H28 2 0.349501 0.279112 -0.258410 11.00000 -1.20000
AFIX 0
C19 1 0.313245 0.131834 0.097827 11.00000 0.02284 0.02203 =
0.02862 0.00446 0.01019 0.00340
AFIX 43
H19 2 0.234687 0.129719 0.113126 11.00000 -1.20000
AFIX 0
C16 1 0.341589 0.356888 0.472513 11.00000 0.02795 0.03660 =
0.02373 0.00362 0.00937 0.01057
AFIX 23
H16A 2 0.369638 0.308220 0.529231 11.00000 -1.20000
H16B 2 0.360992 0.441096 0.507125 11.00000 -1.20000
AFIX 0
C15 1 0.207347 0.321058 0.436794 11.00000 0.02527 0.04310 =
0.03246 0.00225 0.00783 0.00671
AFIX 23
H15A 2 0.179948 0.358418 0.371123 11.00000 -1.20000
H15B 2 0.185462 0.233713 0.416286 11.00000 -1.20000
AFIX 0
C8 1 0.101229 0.290703 0.596073 11.00000 0.01869 0.04532 =
0.04363 0.00833 0.00627 0.00689
AFIX 43
H8 2 0.095713 0.206932 0.589702 11.00000 -1.20000
AFIX 0
C1 1 0.005156 0.310063 0.762706 11.00000 0.02320 0.06929 =
0.03894 0.02553 0.01039 0.01035
AFIX 23
H1A 2 0.038844 0.362464 0.833708 11.00000 -1.20000
H1B 2 0.022625 0.229775 0.771211 11.00000 -1.20000
AFIX 0
C2 1 -0.129514 0.303622 0.736413 11.00000 0.02033 0.05021 =
0.03452 0.02117 0.01099 0.00861
C3 1 -0.200344 0.206445 0.665643 11.00000 0.02851 0.03855 =
0.03857 0.02132 0.01394 0.01196
AFIX 43
H3 2 -0.164202 0.144210 0.636742 11.00000 -1.20000
AFIX 0
C4 1 -0.324229 0.199778 0.636806 11.00000 0.02625 0.03771 =
0.03221 0.01780 0.00791 0.00102
AFIX 43
H4 2 -0.372302 0.133666 0.587879 11.00000 -1.20000
AFIX 0
C5 1 -0.376538 0.290267 0.680059 11.00000 0.01871 0.04898 =
0.03038 0.02018 0.00699 0.00622
AFIX 43
H5 2 -0.460814 0.286030 0.660658 11.00000 -1.20000
AFIX 0
C6 1 -0.306546 0.387310 0.751706 11.00000 0.03096 0.04784 =
0.03072 0.01388 0.01444 0.01285
AFIX 43
H6 2 -0.342854 0.449239 0.780950 11.00000 -1.20000
AFIX 0
C7 1 -0.183499 0.393294 0.780286 11.00000 0.02618 0.04949 =
0.03033 0.00876 0.00876 0.00106
AFIX 43
H7 2 -0.135796 0.458941 0.830071 11.00000 -1.20000
AFIX 0
C9 1 0.088598 0.475679 0.657811 11.00000 0.01389 0.05210 =
0.03425 0.01164 0.00326 0.00662
C14 1 0.142403 0.476827 0.565179 11.00000 0.01556 0.04658 =
0.02994 0.00921 0.00482 0.00790
C13 1 0.180994 0.583202 0.526284 11.00000 0.02061 0.04846 =
0.03267 0.00838 0.00559 0.00921
AFIX 43
H13 2 0.218490 0.584738 0.463486 11.00000 -1.20000
AFIX 0
C12 1 0.161750 0.685740 0.583886 11.00000 0.02309 0.04644 =
0.03849 0.00869 0.00330 0.00816
AFIX 43
H12 2 0.185884 0.759792 0.559633 11.00000 -1.20000
AFIX 0
C11 1 0.107222 0.683711 0.677825 11.00000 0.02101 0.05255 =
0.03973 -0.00034 0.00388 0.01026
AFIX 43
H11 2 0.095928 0.756255 0.715667 11.00000 -1.20000
AFIX 0
C10 1 0.070009 0.578325 0.715726 11.00000 0.01897 0.06200 =
0.02817 0.00498 0.00598 0.00875
AFIX 43
H10 2 0.033201 0.576525 0.778930 11.00000 -1.20000
AFIX 0
N3 4 0.407084 0.110891 0.168342 11.00000 0.02186 0.02316 =
0.02485 0.00612 0.01032 0.00389
N4 4 0.345978 0.156033 0.003228 11.00000 0.02161 0.01972 =
0.02555 0.00350 0.00717 0.00353
N2 4 0.147785 0.359541 0.528830 11.00000 0.02075 0.04168 =
0.03259 0.00601 0.00774 0.00650
N1 4 0.063481 0.356662 0.673688 11.00000 0.01753 0.05070 =
0.03924 0.01500 0.00877 0.00755
PART 2
AFIX 6
O1B 5 -0.047314 0.014145 0.428035 -21.00000 0.04071 0.17554 =
0.09400 0.03063 0.01221 0.01341
H1BA 2 -0.037991 0.090646 0.428181 -21.00000 -1.50000
H1BB 2 -0.111562 -0.020486 0.380653 -21.00000 -1.50000
AFIX 0
PART 0
SE1 6 0.427863 0.337856 0.350751 11.00000 0.03925 0.02970 =
0.03033 0.00937 0.01800 0.00923
BR1 3 -0.033705 -0.301129 -0.061876 10.10000 0.04731 0.05339 =
0.02222 -0.00756 0.02749 0.00074
BR2 3 0.044784 -0.124462 0.052227 10.05000 0.05255 0.17149 =
0.08124 0.08850 0.04391 0.06055
BR2A 3 -0.025766 -0.238579 -0.060448 10.50000 0.04685 0.08515 =
0.09928 0.05668 0.05302 0.03755
BR2B 3 0.041278 0.054145 0.206342 10.25000 0.01731 0.03113 =
0.03301 0.00233 0.01226 0.00595
BR3 3 0.004150 -0.385009 -0.034414 10.05000 0.07116 0.33325 =
0.02662 0.00869 0.00914 -0.06239
BR21 3 0.088116 0.053954 0.230390 10.02000 0.01731 0.03113 =
0.03301 0.00233 0.01226 0.00595
BR31 3 0.060375 0.013529 0.183368 10.03000 0.01731 0.03113 =
0.03301 0.00233 0.01226 0.00595
BR0A 3 0.327478 0.056215 0.596747 11.00000 0.03429 0.03200 =
0.03218 0.00711 0.00995 0.00717
PART 1
AFIX 6
O1A 5 -0.051441 -0.016593 0.359591 21.00000 0.04699 0.13507 =
0.08954 0.04457 0.03599 0.02643
H2B 2 -0.006432 0.018037 0.318171 21.00000 -1.50000
H1AA 2 -0.101450 0.028500 0.376682 21.00000 -1.50000
AFIX 0
HKLF 4
REM BP_RMS_01REPT100K_0m in P-1
REM R1 = 0.0377 for 4829 Fo > 4sig(Fo) and 0.0440 for all 5471 data
REM 419 parameters refined using 0 restraints
END
WGHT 0.0657 2.7256
REM Instructions for potential hydrogen bonds
HTAB C17 Br0A
EQIV $1 -x+1, -y, -z+1
HTAB C18 Br0A_$1
HTAB C18 Br21
HTAB C18 Br31
HTAB C22 Br0A_$1
EQIV $2 -x, -y, -z
HTAB C26 Br1_$2
HTAB C26 Br2_$2
HTAB C26 Br2A_$2
HTAB C19 Br2A_$2
HTAB C19 Br2B
HTAB C19 Br21
HTAB C19 Br31
HTAB C16 Br0A
HTAB C15 Br21
EQIV $3 -x, -y, -z+1
HTAB C8 O1B_$3
HTAB C8 O1A_$3
HTAB C1 Br1_$3
HTAB C1 Br3_$3
HTAB C1 Br2_$3
HTAB C1 Br31_$3
EQIV $4 x, y+1, z+1
HTAB C10 Br1_$4
HTAB C10 Br2A_$4
HTAB C10 Br3_$4
HTAB O1B Br0A_$3
HTAB Br2B O1A
HTAB Br21 O1A
HTAB Br31 O1A
HTAB O1A Br2B
HTAB O1A Br21
HTAB O1A Br31
HTAB O1A Br0A_$3
REM Highest difference peak 1.056, deepest hole -0.638, 1-sigma level 0.090
Q1 1 0.0883 0.0629 0.2570 11.00000 0.05 1.06
Q2 1 0.0411 -0.0077 0.1680 11.00000 0.05 0.94
Q3 1 0.0509 0.0821 0.1960 11.00000 0.05 0.87
Q4 1 -0.0050 -0.1749 -0.0039 11.00000 0.05 0.84
Q5 1 0.0703 0.1808 0.5752 11.00000 0.05 0.52
Q6 1 -0.0880 -0.3218 -0.0965 11.00000 0.05 0.48
Q7 1 -0.0531 -0.3353 -0.1012 11.00000 0.05 0.46
Q8 1 -0.0097 -0.4395 -0.0360 11.00000 0.05 0.46
Q9 1 0.1643 0.1248 0.1556 11.00000 0.05 0.46
Q10 1 -0.0283 -0.2294 -0.1043 11.00000 0.05 0.45
REM The information below was added by Olex2.
REM
REM R1 = 0.0377 for 4829 Fo > 4sig(Fo) and 0.0440 for all 11394 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.06, deepest hole -0.64
REM Mean Shift 0, Max Shift 0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0440
REM R1_gt = 0.0377
REM wR_ref = 0.1134
REM GOOF = 1.026
REM Shift_max = 0.001
REM Shift_mean = 0
REM Reflections_all = 11394
REM Reflections_gt = 4829
REM Parameters = n/a
REM Hole = -0.64
REM Peak = 1.06
REM Flack = n/a
;
_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 '\w 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 > 2\s(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/[\s^2^(Fo^2^)+(0.0226P)^2^+23.5246P] where P=(Fo^2^+2Fc^2^)/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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0262(7) 0.0411(7) 0.0532(8) 0.0119(9) 0.0060(8) 0.0010(6)
Se1 0.0330(11) 0.0608(13) 0.0701(15) 0.0303(13) 0.0093(11) 0.0009(9)
N4 0.030(6) 0.035(6) 0.029(7) 0.011(5) 0.013(5) 0.004(4)
N3 0.030(6) 0.045(6) 0.040(8) 0.013(6) 0.006(5) 0.002(4)
C19 0.026(6) 0.038(6) 0.019(7) 0.007(5) 0.010(5) 0.007(4)
C9 0.037(8) 0.036(9) 0.045(7) 0.007(6) -0.007(6) -0.003(6)
N2 0.037(6) 0.040(6) 0.052(9) 0.003(6) -0.002(6) -0.006(5)
C25 0.029(6) 0.045(7) 0.041(10) 0.010(7) 0.004(6) 0.004(5)
C20 0.034(6) 0.045(7) 0.044(10) 0.006(6) 0.001(6) 0.006(5)
C14 0.037(8) 0.037(9) 0.057(9) 0.004(7) -0.007(6) -0.003(7)
C6 0.033(7) 0.056(9) 0.039(10) 0.000(8) -0.005(6) -0.006(6)
C29 0.029(8) 0.035(8) 0.046(8) 0.005(7) 0.006(6) 0.004(6)
C28 0.027(8) 0.036(8) 0.048(7) 0.004(6) 0.004(6) 0.006(6)
N1 0.041(6) 0.040(6) 0.070(11) 0.013(6) 0.005(6) -0.008(5)
C13 0.041(9) 0.045(11) 0.064(9) 0.001(8) 0.001(7) -0.008(8)
C2AA 0.051(8) 0.051(9) 0.054(12) -0.006(8) 0.019(7) -0.017(6)
C21 0.036(7) 0.046(8) 0.054(11) 0.001(8) 0.004(7) 0.004(5)
C31 0.030(9) 0.037(8) 0.049(7) 0.004(6) -0.003(6) -0.005(7)
C32 0.018(7) 0.033(7) 0.050(7) -0.001(5) 0.001(5) 0.009(5)
C12 0.057(9) 0.034(9) 0.065(10) -0.002(8) -0.007(7) -0.007(7)
C30 0.028(8) 0.044(8) 0.055(8) 0.005(7) 0.003(8) 0.001(6)
C10 0.037(8) 0.031(9) 0.051(7) 0.010(6) -0.009(6) -0.004(6)
C26 0.031(8) 0.032(7) 0.045(8) 0.003(6) 0.002(6) 0.003(5)
C27 0.022(7) 0.031(7) 0.047(7) 0.001(5) 0.006(5) 0.013(5)
C24 0.027(7) 0.054(9) 0.047(10) 0.017(8) 0.005(6) 0.010(6)
C23 0.032(8) 0.065(9) 0.040(11) 0.011(8) 0.007(7) 0.004(6)
C2 0.037(6) 0.048(7) 0.038(9) 0.006(7) 0.017(6) -0.007(5)
C22 0.032(8) 0.065(9) 0.032(9) 0.008(8) 0.008(7) 0.003(6)
C8 0.031(9) 0.042(7) 0.048(8) 0.006(6) -0.011(6) -0.002(6)
C11 0.049(9) 0.034(9) 0.049(8) 0.010(7) -0.008(6) -0.008(7)
C4 0.048(8) 0.065(9) 0.064(13) -0.009(9) 0.017(8) -0.014(6)
C0AA 0.032(6) 0.039(7) 0.059(11) 0.017(6) 0.006(6) -0.006(5)
C5 0.044(8) 0.064(9) 0.032(10) -0.003(8) 0.002(7) -0.016(6)
C15 0.042(9) 0.037(8) 0.064(10) 0.025(7) 0.015(7) -0.011(6)
C18 0.035(8) 0.039(7) 0.044(10) 0.006(6) 0.002(7) 0.000(6)
C7 0.031(6) 0.049(7) 0.048(11) 0.002(7) -0.002(6) -0.010(5)
C17 0.034(8) 0.065(12) 0.075(12) 0.038(10) 0.008(7) 0.008(7)
C16 0.043(10) 0.042(9) 0.071(10) 0.034(7) 0.016(7) -0.002(7)
O1 0.064(9) 0.070(10) 0.086(12) -0.028(10) 0.011(9) -0.010(7)
N5A 0.058(11) 0.080(14) 0.12(3) -0.040(15) 0.005(12) -0.012(9)
O2A 0.076(15) 0.095(13) 0.15(3) -0.031(15) 0.012(17) -0.001(10)
O3A 0.088(14) 0.121(18) 0.18(3) -0.037(18) 0.037(16) -0.025(12)
O1W 0.27(7) 0.41(9) 0.34(8) -0.28(7) 0.23(6) -0.15(6)
_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) . . . . ?
_iucr_refine_instructions_details
;
complex-c4.res created by SHELXL-2014/7
TITL testpna21_a.res in Pna2(1)
REM Old TITL TestPna21 in Pna21 #33
REM SHELXT solution in Pna2(1)
REM R1 0.162, Rweak 0.041, Alpha 0.041, Orientation a'=c, b'=-b, c'=a
REM Flack x = 0.039 ( 0.025 ) from Parsons' quotients
REM Formula found by SHELXT: N33B N5B O3A Se Pd
CELL 0.71073 20.3673 18.9758 7.46 90 90 90
ZERR 4 0.0051 0.0045 0.0017 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SFAC C H N O Pd Se
UNIT 128 122 20 15 4 4
SADI O1 N5A O2A N5A O3A N5A O3B N5B O1 N5B O2B N5B
RIGU
L.S. 7
PLAN 7
SIZE 0.2 0.2 0.2
TEMP 100
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta 50
OMIT 0 2 0
OMIT 2 0 0
OMIT 2 1 0
OMIT 1 1 0
OMIT 0 1 1
OMIT 2 1 -4
OMIT 1 14 2
OMIT 1 5 3
OMIT 1 11 -1
OMIT 2 1 4
OMIT 1 15 3
OMIT 12 0 2
OMIT 1 13 3
OMIT 1 5 -3
OMIT 0 4 0
OMIT 3 1 0
OMIT 10 2 0
OMIT 1 12 2
OMIT 1 1 1
OMIT 19 2 5
OMIT 1 6 2
REM
REM
REM
WGHT 0.022600 23.524601
FVAR 0.25266
PD1 5 0.477725 0.285246 0.330120 11.00000 0.02615 0.04107 =
0.05319 0.01190 0.00599 0.00102
SE1 6 0.451134 0.190950 0.549810 11.00000 0.03304 0.06079 =
0.07009 0.03027 0.00931 0.00088
N4 3 0.609195 0.246272 0.495326 11.00000 0.02975 0.03501 =
0.02904 0.01143 0.01304 0.00363
N3 3 0.599918 0.360798 0.436644 11.00000 0.02967 0.04538 =
0.03972 0.01329 0.00618 0.00176
C19 1 0.567989 0.295600 0.423453 11.00000 0.02613 0.03776 =
0.01899 0.00729 0.00973 0.00700
C9 1 0.306251 0.404757 0.446659 11.00000 0.03735 0.03578 =
0.04459 0.00691 -0.00731 -0.00332
N2 3 0.332678 0.314570 0.217351 11.00000 0.03749 0.04031 =
0.05216 0.00349 -0.00232 -0.00567
C25 1 0.668545 0.279766 0.546574 11.00000 0.02870 0.04520 =
0.04135 0.00986 0.00392 0.00413
C20 1 0.662681 0.352096 0.516410 11.00000 0.03429 0.04471 =
0.04367 0.00629 0.00141 0.00588
C14 1 0.248038 0.443493 0.468262 11.00000 0.03699 0.03658 =
0.05705 0.00448 -0.00712 -0.00302
AFIX 43
H14 2 0.225957 0.460351 0.367921 11.00000 -1.20000
AFIX 0
C6 1 0.212258 0.299363 0.127754 11.00000 0.03281 0.05620 =
0.03858 -0.00018 -0.00478 -0.00553
AFIX 43
H6 2 0.199093 0.345983 0.141436 11.00000 -1.20000
AFIX 0
C29 1 0.547043 0.444457 -0.141886 11.00000 0.02890 0.03492 =
0.04574 0.00509 0.00641 0.00445
AFIX 43
H29 2 0.561363 0.473087 -0.235210 11.00000 -1.20000
AFIX 0
C28 1 0.566157 0.458253 0.029570 11.00000 0.02718 0.03590 =
0.04759 0.00418 0.00422 0.00608
AFIX 43
H28 2 0.592844 0.496886 0.053561 11.00000 -1.20000
AFIX 0
N1 3 0.362729 0.205997 0.189050 11.00000 0.04134 0.03991 =
0.06954 0.01331 0.00462 -0.00763
C13 1 0.223721 0.456537 0.634516 11.00000 0.04085 0.04523 =
0.06359 0.00111 0.00084 -0.00780
AFIX 43
H13 2 0.184742 0.481588 0.646986 11.00000 -1.20000
AFIX 0
C2AA 1 0.251505 0.156264 0.092756 11.00000 0.05055 0.05053 =
0.05441 -0.00606 0.01948 -0.01706
AFIX 43
H2AA 2 0.263888 0.109287 0.081811 11.00000 -1.20000
AFIX 0
C21 1 0.711578 0.399400 0.550846 11.00000 0.03572 0.04558 =
0.05388 0.00125 0.00419 0.00383
AFIX 43
H21 2 0.707768 0.446927 0.522240 11.00000 -1.20000
AFIX 0
C31 1 0.485100 0.344054 -0.041229 11.00000 0.03001 0.03735 =
0.04864 0.00381 -0.00275 -0.00521
AFIX 43
H31 2 0.458205 0.305811 -0.067433 11.00000 -1.20000
AFIX 0
C32 1 0.503878 0.357232 0.132730 11.00000 0.01829 0.03280 =
0.04963 -0.00064 0.00105 0.00870
C12 1 0.257458 0.432142 0.790130 11.00000 0.05672 0.03401 =
0.06473 -0.00177 -0.00661 -0.00722
AFIX 43
H12 2 0.240974 0.440782 0.904292 11.00000 -1.20000
AFIX 0
C30 1 0.506507 0.388076 -0.176718 11.00000 0.02793 0.04377 =
0.05544 0.00461 0.00350 0.00059
AFIX 43
H30 2 0.493236 0.379416 -0.293950 11.00000 -1.20000
AFIX 0
C10 1 0.340404 0.381200 0.593812 11.00000 0.03718 0.03065 =
0.05113 0.00970 -0.00950 -0.00404
AFIX 43
H10 2 0.379415 0.356365 0.579426 11.00000 -1.20000
AFIX 0
C26 1 0.572572 0.425477 0.356331 11.00000 0.03093 0.03204 =
0.04477 0.00302 0.00166 0.00288
AFIX 23
H26A 2 0.606850 0.460835 0.348641 11.00000 -1.20000
H26B 2 0.538256 0.443732 0.433617 11.00000 -1.20000
AFIX 0
C27 1 0.545026 0.412943 0.174268 11.00000 0.02173 0.03090 =
0.04749 0.00118 0.00590 0.01252
C24 1 0.724991 0.249693 0.625107 11.00000 0.02699 0.05396 =
0.04651 0.01735 0.00522 0.01034
AFIX 43
H24 2 0.728975 0.201880 0.650235 11.00000 -1.20000
AFIX 0
C23 1 0.773515 0.298046 0.660812 11.00000 0.03246 0.06509 =
0.03983 0.01115 0.00736 0.00399
AFIX 43
H23 2 0.812801 0.280883 0.706971 11.00000 -1.20000
AFIX 0
C2 1 0.295721 0.207353 0.147655 11.00000 0.03671 0.04782 =
0.03819 0.00571 0.01749 -0.00650
C22 1 0.768922 0.371029 0.633670 11.00000 0.03206 0.06508 =
0.03233 0.00799 0.00795 0.00309
AFIX 43
H22 2 0.802904 0.400617 0.669295 11.00000 -1.20000
AFIX 0
C8 1 0.333969 0.388806 0.264051 11.00000 0.03133 0.04192 =
0.04817 0.00588 -0.01077 -0.00196
AFIX 23
H8A 2 0.309192 0.414903 0.175034 11.00000 -1.20000
H8B 2 0.379018 0.405294 0.259471 11.00000 -1.20000
AFIX 0
C11 1 0.315777 0.395022 0.766266 11.00000 0.04917 0.03356 =
0.04901 0.01007 -0.00798 -0.00766
AFIX 43
H11 2 0.338803 0.379120 0.866032 11.00000 -1.20000
AFIX 0
C4 1 0.187389 0.178251 0.054407 11.00000 0.04763 0.06469 =
0.06386 -0.00915 0.01738 -0.01434
AFIX 43
H4 2 0.156388 0.145415 0.016975 11.00000 -1.20000
AFIX 0
C0AA 1 0.385680 0.270246 0.235850 11.00000 0.03170 0.03923 =
0.05912 0.01702 0.00586 -0.00596
C5 1 0.170024 0.246984 0.071303 11.00000 0.04433 0.06434 =
0.03197 -0.00331 0.00224 -0.01585
AFIX 43
H5 2 0.127106 0.259538 0.043165 11.00000 -1.20000
AFIX 0
C15 1 0.407368 0.145893 0.193902 11.00000 0.04233 0.03730 =
0.06400 0.02488 0.01482 -0.01053
AFIX 23
H15A 2 0.448497 0.159508 0.138236 11.00000 -1.20000
H15B 2 0.388653 0.108113 0.122762 11.00000 -1.20000
AFIX 0
C18 1 0.594108 0.173453 0.486317 11.00000 0.03458 0.03882 =
0.04448 0.00575 0.00151 0.00034
AFIX 23
H18A 2 0.633007 0.146118 0.514493 11.00000 -1.20000
H18B 2 0.580468 0.161507 0.365499 11.00000 -1.20000
AFIX 0
C7 1 0.276526 0.276838 0.162857 11.00000 0.03115 0.04876 =
0.04760 0.00188 -0.00176 -0.00987
C17 1 0.538086 0.154460 0.620876 11.00000 0.03378 0.06493 =
0.07518 0.03796 0.00826 0.00845
AFIX 23
H17A 2 0.549230 0.173256 0.737903 11.00000 -1.20000
H17B 2 0.535501 0.103594 0.631677 11.00000 -1.20000
AFIX 0
C16 1 0.422128 0.117164 0.385804 11.00000 0.04302 0.04176 =
0.07131 0.03411 0.01640 -0.00212
AFIX 23
H16A 2 0.455889 0.081239 0.378038 11.00000 -1.20000
H16B 2 0.382801 0.095275 0.433536 11.00000 -1.20000
AFIX 0
O1 4 0.646341 0.027943 0.103147 11.00000 0.06418 0.07006 =
0.08562 -0.02795 0.01054 -0.00989
PART 1
N5A 3 0.589406 0.052359 0.083278 10.75000 0.05819 0.07975 =
0.11928 -0.03956 0.00510 -0.01170
O2A 4 0.573336 0.114549 0.056394 10.75000 0.07556 0.09487 =
0.15263 -0.03089 0.01158 -0.00075
O3A 4 0.540264 0.019504 0.138421 10.75000 0.08789 0.12055 =
0.18152 -0.03665 0.03667 -0.02484
O1W 4 0.418209 0.014557 -0.039031 10.75000 0.27186 0.40518 =
0.34331 -0.28110 0.23058 -0.14901
AFIX 3
H1WA 2 0.451259 0.021487 0.028289 10.75000 -1.50000
H1WB 2 0.427509 -0.016733 -0.116501 10.75000 -1.50000
AFIX 0
PART 0
PART 2
O3B 4 0.578464 -0.001378 0.291213 10.25000 0.09449
N5B 3 0.594805 0.043466 0.179342 10.25000 0.08192
O2B 4 0.555189 0.082400 0.102744 10.25000 0.05909
HKLF 4
REM testpna21_a.res in Pna2(1)
REM R1 = 0.0857 for 3692 Fo > 4sig(Fo) and 0.1123 for all 5071 data
REM 400 parameters refined using 385 restraints
END
WGHT 0.0226 23.5230
REM Highest difference peak 1.178, deepest hole -0.867, 1-sigma level 0.143
Q1 1 0.5011 0.1977 0.1100 11.00000 0.05 1.18
Q2 1 0.4751 0.3618 0.3249 11.00000 0.05 1.09
Q3 1 0.4511 0.3806 -0.4540 11.00000 0.05 1.05
Q4 1 0.4542 0.2552 0.5401 11.00000 0.05 1.05
Q5 1 0.5969 0.0244 -0.1664 11.00000 0.05 0.89
Q6 1 0.4741 0.1417 0.3353 11.00000 0.05 0.80
Q7 1 0.4758 0.0950 0.3316 11.00000 0.05 0.78
REM The information below was added by Olex2.
REM
REM R1 = 0.0857 for 3692 Fo > 4sig(Fo) and 0.1123 for all 25515 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.18, deepest hole -0.87
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1123
REM R1_gt = 0.0857
REM wR_ref = 0.1996
REM GOOF = 1.049
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 25515
REM Reflections_gt = 3692
REM Parameters = n/a
REM Hole = -0.87
REM Peak = 1.18
REM Flack = 0.01(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 \l/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 '\f and \w 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 > 2\s(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/[\s^2^(Fo^2^)+(0.0701P)^2^+2.3667P] where P=(Fo^2^+2Fc^2^)/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 . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0087(3) 0.0149(3) 0.0198(3) -0.0037(2) -0.0044(2) -0.0048(2)
Br1 0.0211(4) 0.0244(4) 0.0367(5) -0.0069(3) -0.0127(3) -0.0038(3)
Br2 0.0232(4) 0.0371(5) 0.0565(6) -0.0154(4) -0.0072(4) -0.0149(4)
Se1 0.0143(4) 0.0167(4) 0.0251(4) -0.0058(3) -0.0042(3) -0.0054(3)
N2 0.009(3) 0.015(3) 0.021(3) -0.004(2) -0.001(2) -0.004(2)
N1 0.015(3) 0.020(3) 0.017(3) -0.004(2) -0.001(2) -0.008(2)
N4 0.008(3) 0.019(3) 0.018(3) -0.006(2) -0.004(2) -0.003(2)
N3 0.018(3) 0.022(3) 0.015(3) 0.000(2) -0.007(2) -0.010(3)
C14 0.015(3) 0.010(3) 0.024(4) -0.001(3) -0.003(3) -0.004(3)
C13 0.021(4) 0.025(4) 0.025(4) 0.001(3) -0.004(3) -0.008(3)
C12 0.013(4) 0.020(4) 0.046(5) 0.002(4) -0.008(3) -0.002(3)
C11 0.021(4) 0.025(4) 0.037(5) -0.011(4) 0.002(4) -0.005(3)
C10 0.027(4) 0.028(4) 0.019(4) -0.010(3) 0.004(3) -0.011(3)
C9 0.018(4) 0.017(4) 0.034(4) -0.009(3) -0.005(3) -0.009(3)
C2 0.011(3) 0.037(5) 0.021(4) -0.006(3) -0.003(3) -0.010(3)
C3 0.017(4) 0.014(4) 0.027(4) -0.006(3) -0.003(3) -0.004(3)
C4 0.020(4) 0.027(4) 0.031(4) -0.009(4) -0.008(3) -0.002(3)
C5 0.035(5) 0.045(6) 0.021(4) -0.006(4) -0.003(4) -0.013(4)
C6 0.027(4) 0.045(5) 0.041(5) -0.020(4) 0.012(4) -0.020(4)
C7 0.019(4) 0.036(5) 0.039(5) -0.008(4) -0.006(4) -0.010(4)
C8 0.024(4) 0.041(5) 0.019(4) -0.003(3) -0.006(3) -0.015(4)
C15 0.014(3) 0.025(4) 0.016(4) -0.007(3) -0.002(3) -0.007(3)
C16 0.016(4) 0.024(4) 0.019(4) -0.001(3) -0.003(3) -0.010(3)
C17 0.012(3) 0.029(4) 0.019(4) -0.008(3) -0.005(3) -0.005(3)
C18 0.011(3) 0.021(4) 0.019(4) -0.005(3) -0.004(3) -0.005(3)
C26 0.014(3) 0.029(4) 0.022(4) 0.000(3) -0.006(3) -0.009(3)
C27 0.012(3) 0.028(4) 0.023(4) -0.007(3) -0.003(3) -0.010(3)
C32 0.031(4) 0.031(5) 0.025(4) -0.004(3) -0.011(3) -0.017(4)
C31 0.033(5) 0.023(4) 0.036(5) -0.002(4) -0.007(4) -0.010(4)
C30 0.041(5) 0.027(5) 0.038(5) -0.014(4) -0.006(4) -0.005(4)
C29 0.050(6) 0.045(6) 0.031(5) -0.022(4) 0.002(4) -0.015(5)
C28 0.026(4) 0.042(5) 0.026(4) -0.005(4) -0.010(3) -0.016(4)
C20 0.016(3) 0.021(4) 0.024(4) -0.002(3) -0.007(3) -0.011(3)
C21 0.012(3) 0.020(4) 0.022(4) -0.001(3) -0.006(3) -0.007(3)
C22 0.021(4) 0.020(4) 0.022(4) -0.001(3) -0.005(3) -0.007(3)
C23 0.017(4) 0.031(5) 0.038(5) 0.004(4) -0.012(3) -0.015(3)
C24 0.034(5) 0.037(5) 0.037(5) 0.002(4) -0.016(4) -0.026(4)
C25 0.025(4) 0.030(5) 0.033(4) -0.007(4) -0.013(3) -0.013(3)
C1 0.016(3) 0.024(4) 0.021(4) -0.010(3) -0.003(3) -0.014(3)
C19 0.014(3) 0.014(4) 0.023(4) 0.002(3) -0.009(3) -0.003(3)
_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) . . . . ?
_iucr_refine_instructions_details
;
complexc3.res created by SHELXL-2014/7
TITL Complex_C3 in P-1
CELL 0.71073 11.8235 11.8672 12.6937 75.555 69.682 64.94
ZERR 2 0.0015 0.0014 0.0015 0.007 0.007 0.007
LATT 1
SFAC C H Br N Pd Se
UNIT 64 60 4 8 2 2
L.S. 4
PLAN -5 0 0
TEMP 23
HTAB
BOND $H
CONF
fmap 2
acta
REM
REM
REM
WGHT 0.070100 2.366700
FVAR 0.10748
PD1 5 0.463458 0.467030 0.293897 11.00000 0.00870 0.01486 =
0.01984 -0.00369 -0.00443 -0.00475
BR1 3 0.278957 0.671111 0.314145 11.00000 0.02110 0.02435 =
0.03666 -0.00685 -0.01270 -0.00376
BR2 3 0.622276 0.561810 0.267041 11.00000 0.02324 0.03711 =
0.05647 -0.01538 -0.00721 -0.01487
SE1 6 0.403522 0.137477 0.532913 11.00000 0.01429 0.01674 =
0.02508 -0.00583 -0.00419 -0.00538
N2 4 0.655545 0.226390 0.372091 11.00000 0.00850 0.01477 =
0.02053 -0.00421 -0.00127 -0.00368
N1 4 0.706004 0.260781 0.188282 11.00000 0.01486 0.02004 =
0.01716 -0.00376 -0.00127 -0.00750
N4 4 0.238361 0.382665 0.407373 11.00000 0.00819 0.01884 =
0.01787 -0.00573 -0.00403 -0.00307
N3 4 0.323338 0.339500 0.234455 11.00000 0.01787 0.02218 =
0.01539 0.00011 -0.00708 -0.00987
C14 1 0.770680 0.126736 0.332582 11.00000 0.01478 0.00992 =
0.02437 -0.00120 -0.00316 -0.00438
C13 1 0.850743 0.024971 0.388598 11.00000 0.02057 0.02506 =
0.02493 0.00125 -0.00364 -0.00752
AFIX 43
H13 2 0.831591 0.011324 0.467125 11.00000 -1.20000
AFIX 0
C12 1 0.961259 -0.055349 0.320367 11.00000 0.01251 0.01978 =
0.04573 0.00241 -0.00820 -0.00175
AFIX 43
H12 2 1.017855 -0.124560 0.354207 11.00000 -1.20000
AFIX 0
C11 1 0.989413 -0.034920 0.202820 11.00000 0.02088 0.02494 =
0.03748 -0.01143 0.00186 -0.00491
AFIX 43
H11 2 1.063485 -0.091420 0.160087 11.00000 -1.20000
AFIX 0
C10 1 0.909541 0.067606 0.148322 11.00000 0.02709 0.02776 =
0.01905 -0.00989 0.00364 -0.01083
AFIX 43
H10 2 0.928807 0.081419 0.069791 11.00000 -1.20000
AFIX 0
C9 1 0.799879 0.148877 0.215007 11.00000 0.01849 0.01663 =
0.03373 -0.00863 -0.00467 -0.00866
C2 1 0.705854 0.325266 0.074235 11.00000 0.01098 0.03739 =
0.02073 -0.00638 -0.00255 -0.00994
AFIX 23
H2A 2 0.635220 0.406385 0.079455 11.00000 -1.20000
H2B 2 0.689311 0.277293 0.033514 11.00000 -1.20000
AFIX 0
C3 1 0.831236 0.344333 0.007215 11.00000 0.01701 0.01390 =
0.02658 -0.00579 -0.00283 -0.00395
C4 1 0.856253 0.364388 -0.110379 11.00000 0.02006 0.02748 =
0.03116 -0.00922 -0.00768 -0.00246
AFIX 43
H4 2 0.797749 0.363070 -0.143202 11.00000 -1.20000
AFIX 0
C5 1 0.965710 0.386001 -0.178271 11.00000 0.03476 0.04503 =
0.02096 -0.00556 -0.00264 -0.01262
AFIX 43
H5 2 0.979853 0.400664 -0.256387 11.00000 -1.20000
AFIX 0
C6 1 1.053721 0.386163 -0.132278 11.00000 0.02674 0.04479 =
0.04077 -0.02000 0.01171 -0.02043
AFIX 43
H6 2 1.127875 0.400807 -0.178631 11.00000 -1.20000
AFIX 0
C7 1 1.032075 0.364270 -0.015392 11.00000 0.01914 0.03556 =
0.03873 -0.00850 -0.00553 -0.01042
AFIX 43
H7 2 1.093474 0.361206 0.016397 11.00000 -1.20000
AFIX 0
C8 1 0.919935 0.347110 0.053426 11.00000 0.02423 0.04117 =
0.01866 -0.00262 -0.00551 -0.01480
AFIX 43
H8 2 0.903772 0.337312 0.131626 11.00000 -1.20000
AFIX 0
C15 1 0.596854 0.250284 0.491649 11.00000 0.01351 0.02466 =
0.01611 -0.00720 -0.00164 -0.00666
AFIX 23
H15A 2 0.526753 0.331767 0.495313 11.00000 -1.20000
H15B 2 0.661818 0.253709 0.519630 11.00000 -1.20000
AFIX 0
C16 1 0.543611 0.152735 0.569617 11.00000 0.01563 0.02412 =
0.01876 -0.00104 -0.00323 -0.01006
AFIX 23
H16A 2 0.512124 0.173543 0.646450 11.00000 -1.20000
H16B 2 0.614465 0.071790 0.567641 11.00000 -1.20000
AFIX 0
C17 1 0.258991 0.279804 0.599420 11.00000 0.01199 0.02900 =
0.01876 -0.00755 -0.00549 -0.00491
AFIX 23
H17A 2 0.181461 0.259665 0.627093 11.00000 -1.20000
H17B 2 0.275723 0.292960 0.664117 11.00000 -1.20000
AFIX 0
C18 1 0.232285 0.401150 0.520164 11.00000 0.01119 0.02135 =
0.01864 -0.00545 -0.00366 -0.00511
AFIX 23
H18A 2 0.146818 0.460386 0.552993 11.00000 -1.20000
H18B 2 0.295475 0.436797 0.512136 11.00000 -1.20000
AFIX 0
C26 1 0.399682 0.333782 0.115775 11.00000 0.01356 0.02943 =
0.02155 0.00026 -0.00626 -0.00891
AFIX 23
H26A 2 0.448461 0.387832 0.096467 11.00000 -1.20000
H26B 2 0.340877 0.365825 0.068456 11.00000 -1.20000
AFIX 0
C27 1 0.493944 0.201800 0.089585 11.00000 0.01219 0.02791 =
0.02257 -0.00662 -0.00284 -0.01015
C32 1 0.541263 0.108865 0.170231 11.00000 0.03099 0.03052 =
0.02491 -0.00371 -0.01143 -0.01683
AFIX 43
H32 2 0.509613 0.122833 0.245788 11.00000 -1.20000
AFIX 0
C31 1 0.635673 -0.005297 0.139654 11.00000 0.03277 0.02305 =
0.03556 -0.00157 -0.00682 -0.00968
AFIX 43
H31 2 0.666201 -0.068166 0.194873 11.00000 -1.20000
AFIX 0
C30 1 0.684711 -0.026316 0.027756 11.00000 0.04100 0.02740 =
0.03848 -0.01444 -0.00578 -0.00546
AFIX 43
H30 2 0.749094 -0.102770 0.007365 11.00000 -1.20000
AFIX 0
C29 1 0.638301 0.065891 -0.053606 11.00000 0.04998 0.04487 =
0.03106 -0.02231 0.00216 -0.01548
AFIX 43
H29 2 0.671510 0.051733 -0.129147 11.00000 -1.20000
AFIX 0
C28 1 0.543137 0.178846 -0.023971 11.00000 0.02634 0.04247 =
0.02561 -0.00487 -0.01004 -0.01575
AFIX 43
H28 2 0.511146 0.240384 -0.079340 11.00000 -1.20000
AFIX 0
C20 1 0.218955 0.299973 0.278653 11.00000 0.01609 0.02130 =
0.02367 -0.00165 -0.00668 -0.01057
C21 1 0.164341 0.328500 0.389579 11.00000 0.01199 0.01969 =
0.02189 -0.00054 -0.00614 -0.00734
C22 1 0.053032 0.305292 0.457339 11.00000 0.02128 0.02042 =
0.02169 -0.00055 -0.00470 -0.00723
AFIX 43
H22 2 0.014946 0.325447 0.531127 11.00000 -1.20000
AFIX 0
C23 1 0.001892 0.251243 0.410329 11.00000 0.01726 0.03065 =
0.03825 0.00428 -0.01211 -0.01497
AFIX 43
H23 2 -0.073830 0.237169 0.452424 11.00000 -1.20000
AFIX 0
C24 1 0.061163 0.217417 0.301435 11.00000 0.03353 0.03655 =
0.03688 0.00196 -0.01647 -0.02575
AFIX 43
H24 2 0.026575 0.177384 0.273701 11.00000 -1.20000
AFIX 0
C25 1 0.171210 0.241919 0.232582 11.00000 0.02494 0.03042 =
0.03339 -0.00656 -0.01277 -0.01302
AFIX 43
H25 2 0.210307 0.220163 0.159340 11.00000 -1.20000
AFIX 0
C1 1 0.615847 0.306135 0.285131 11.00000 0.01629 0.02397 =
0.02086 -0.00972 -0.00342 -0.01374
C19 1 0.336447 0.388523 0.313237 11.00000 0.01445 0.01357 =
0.02291 0.00233 -0.00904 -0.00310
HKLF 4
REM Complex_C3 in P-1
REM R1 = 0.0507 for 4097 Fo > 4sig(Fo) and 0.0761 for all 5504 data
REM 361 parameters refined using 0 restraints
END
WGHT 0.0701 2.3751
REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, -y+1, -z+1
HTAB C15 Br1_$1
HTAB C17 Br2_$1
REM Highest difference peak 1.442, deepest hole -1.614, 1-sigma level 0.184
Q1 1 0.6478 0.6005 0.1627 11.00000 0.05 1.44
Q2 1 0.6208 0.5550 0.3644 11.00000 0.05 1.08
Q3 1 0.4288 0.4636 0.3679 11.00000 0.05 1.06
Q4 1 0.2196 0.6688 0.4051 11.00000 0.05 0.97
Q5 1 0.4943 0.4173 0.2444 11.00000 0.05 0.97
REM The information below was added by Olex2.
REM
REM R1 = 0.0507 for 4097 Fo > 4sig(Fo) and 0.0761 for all 18842 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.44, deepest hole -1.61
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0761
REM R1_gt = 0.0507
REM wR_ref = 0.1399
REM GOOF = 1.047
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 18842
REM Reflections_gt = 4097
REM Parameters = n/a
REM Hole = -1.61
REM Peak = 1.44
REM Flack = n/a
;
_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 \l/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 '\f and \w 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 > 2\s(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/[\s^2^(Fo^2^)+(0.1353P)^2^+4.0784P] where P=(Fo^2^+2Fc^2^)/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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.0691(5) 0.0385(4) 0.0477(4) 0.0104(3) 0.0231(3) 0.0203(3)
N2 0.051(3) 0.029(2) 0.039(2) 0.005(2) 0.000(2) 0.007(2)
C3 0.055(3) 0.023(3) 0.047(3) 0.002(2) -0.003(2) 0.004(2)
N4 0.059(3) 0.026(2) 0.035(2) 0.0057(19) 0.004(2) 0.012(2)
N5 0.035(3) 0.047(3) 0.050(3) -0.004(2) 0.002(2) 0.010(2)
C6 0.056(3) 0.018(3) 0.041(3) 0.001(2) 0.001(2) 0.005(2)
C7 0.053(3) 0.020(3) 0.038(3) -0.002(2) -0.002(2) 0.003(2)
C8 0.042(3) 0.053(3) 0.046(3) 0.004(3) 0.001(3) 0.010(3)
C10 0.056(4) 0.035(3) 0.038(3) 0.001(2) -0.002(3) 0.006(3)
C11 0.051(4) 0.036(3) 0.034(3) 0.003(2) -0.003(2) 0.008(2)
N12 0.037(3) 0.050(3) 0.055(3) 0.007(2) 0.003(2) 0.014(2)
C13 0.043(3) 0.054(3) 0.042(3) -0.004(3) 0.003(3) 0.014(3)
C14 0.046(3) 0.056(4) 0.041(3) -0.007(3) 0.009(3) 0.012(3)
C15 0.056(4) 0.040(3) 0.036(3) 0.008(2) -0.001(3) 0.008(3)
C16 0.059(3) 0.029(3) 0.051(3) 0.005(3) 0.007(3) -0.001(3)
C17 0.050(4) 0.067(4) 0.052(4) 0.031(3) 0.020(3) 0.025(3)
C18 0.057(3) 0.051(3) 0.048(3) 0.023(3) 0.016(3) 0.022(3)
C19 0.034(3) 0.045(3) 0.042(3) -0.001(2) 0.000(2) 0.011(2)
C20 0.053(4) 0.038(3) 0.035(3) 0.004(2) -0.001(3) 0.013(3)
C21 0.050(3) 0.056(3) 0.043(3) 0.022(3) 0.013(3) 0.017(3)
C22 0.049(4) 0.050(3) 0.052(4) -0.004(3) 0.001(3) 0.014(3)
C23 0.069(4) 0.039(3) 0.038(3) 0.014(2) 0.008(3) 0.019(3)
C24 0.057(3) 0.029(3) 0.043(3) 0.006(2) 0.005(2) 0.011(3)
C26 0.058(4) 0.038(3) 0.037(3) 0.008(2) 0.007(3) 0.017(3)
C27 0.032(3) 0.050(3) 0.043(3) 0.002(2) -0.002(2) 0.013(2)
C29 0.059(3) 0.026(3) 0.041(3) 0.002(2) 0.004(2) 0.000(3)
C30 0.092(5) 0.036(3) 0.042(3) 0.010(3) 0.002(3) 0.010(3)
C31 0.137(8) 0.042(3) 0.043(4) 0.010(3) 0.027(4) 0.023(4)
C32 0.056(4) 0.059(4) 0.048(4) 0.019(3) 0.015(3) 0.018(3)
C33 0.062(4) 0.062(4) 0.051(4) 0.019(3) 0.025(3) 0.027(3)
C34 0.049(3) 0.026(3) 0.057(3) 0.004(3) 0.000(3) 0.000(3)
C35 0.040(3) 0.048(3) 0.065(4) 0.003(3) 0.006(3) 0.015(3)
C37 0.051(3) 0.056(4) 0.051(4) 0.029(3) 0.015(3) 0.014(3)
C38 0.047(3) 0.063(4) 0.047(3) -0.010(3) 0.002(3) 0.016(3)
C41 0.046(4) 0.052(4) 0.058(4) 0.005(3) 0.003(3) 0.009(3)
C42 0.052(3) 0.066(4) 0.061(4) 0.020(3) 0.009(3) 0.022(3)
C50 0.160(9) 0.040(4) 0.047(4) 0.004(3) 0.030(5) 0.021(4)
B2A 0.058(4) 0.025(3) 0.039(3) 0.006(2) 0.003(3) 0.007(2)
F5A 0.090(3) 0.118(4) 0.143(5) -0.064(4) -0.021(3) 0.029(3)
F6A 0.111(9) 0.040(4) 0.054(6) 0.008(4) 0.002(5) 0.025(4)
F7A 0.128(9) 0.052(6) 0.052(5) 0.015(4) -0.005(4) 0.007(6)
F1A 0.089(6) 0.146(9) 0.040(4) -0.007(5) -0.002(4) 0.058(6)
F8A 0.087(6) 0.086(8) 0.105(8) -0.017(6) 0.008(5) 0.033(6)
F2A 0.103(8) 0.160(11) 0.079(7) 0.044(7) 0.038(6) 0.076(8)
F1B 0.025(5) 0.30(2) 0.134(10) 0.151(13) 0.036(6) 0.039(8)
B2B 0.058(4) 0.025(3) 0.039(3) 0.006(2) 0.003(3) 0.007(2)
F2B 0.068(7) 0.080(8) 0.151(12) 0.022(8) -0.020(7) 0.007(6)
F5B 0.090(3) 0.118(4) 0.143(5) -0.064(4) -0.021(3) 0.029(3)
F6B 0.094(6) 0.070(5) 0.097(7) 0.043(5) 0.028(5) 0.035(4)
F3B 0.049(7) 0.111(11) 0.75(5) 0.27(2) 0.051(15) 0.022(7)
F3A 0.31(2) 0.104(10) 0.114(10) 0.009(8) 0.126(12) 0.082(12)
F4B 0.081(9) 0.214(18) 0.117(11) -0.038(11) 0.028(8) 0.020(10)
F4A 0.208(17) 0.126(12) 0.197(16) 0.063(12) 0.056(14) 0.089(12)
F7B 0.083(6) 0.086(7) 0.163(9) 0.074(6) 0.023(6) 0.014(5)
F8B 0.160(9) 0.109(8) 0.105(7) -0.017(6) 0.042(6) 0.061(7)
_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) . . . . ?
_iucr_refine_instructions_details
;
lh2-bf4-2.res created by SHELXL-2014/7
TITL (LH2)(BF4)
CELL 0.71073 11.7285 11.8807 12.3142 96.1831 98.8682 101.3954
ZERR 2 0.0008 0.0007 0.0008 0.0046 0.0056 0.0049
LATT 1
SFAC C H B F N Se
UNIT 64 64 4 16 8 2
DFIX 1.35 F4B B1B B1B F3B
SADI F3B B1B F4B B1B F1B B1B F2B B1B
SADI F5A B2A F6A B2A F7B B2B F8A B2A F6B B2B F7A B2A F8B B2B
SADI F2A B1A F4A B1A F1A B1A F3A B1A
DANG 2.205 F4B F3B
RIGU
EADP B2A B2B
EADP F5A F5B
EADP B1A B1B
EXYZ B2A B2B
EXYZ F5A F5B
L.S. 7
PLAN 20
TEMP -173.15
MORE -1
BOND $H
CONF
fmap 2 53
acta 50
OMIT -1 1 0
OMIT 2 0 0
OMIT -1 2 0
OMIT -2 2 0
OMIT -2 0 1
OMIT -1 0 1
OMIT 1 0 0
OMIT -1 -1 2
REM
REM
REM
WGHT 0.135300 4.078400
FVAR 0.16843 0.43120
SE1 6 0.417526 0.340496 0.845067 11.00000 0.06909 0.03849 =
0.04769 0.01045 0.02311 0.02029
N2 5 0.347066 0.157107 0.501484 11.00000 0.05105 0.02869 =
0.03929 0.00517 -0.00015 0.00689
C3 1 0.622215 0.118896 0.645675 11.00000 0.05501 0.02281 =
0.04677 0.00196 -0.00308 0.00443
AFIX 43
H3 2 0.649121 0.099985 0.716807 11.00000 -1.20000
AFIX 0
N4 5 0.408850 0.115249 0.666681 11.00000 0.05906 0.02625 =
0.03506 0.00571 0.00421 0.01169
N5 5 0.143980 0.360488 1.028597 11.00000 0.03500 0.04709 =
0.05048 -0.00423 0.00201 0.01043
C6 1 0.505006 0.129050 0.612488 11.00000 0.05570 0.01772 =
0.04074 0.00107 0.00118 0.00460
C7 1 0.466417 0.155296 0.506909 11.00000 0.05316 0.01964 =
0.03789 -0.00151 -0.00239 0.00332
C8 1 0.182473 0.574925 1.018751 11.00000 0.04237 0.05277 =
0.04603 0.00379 0.00136 0.00955
AFIX 43
H8 2 0.217068 0.573161 0.953899 11.00000 -1.20000
AFIX 0
C10 1 0.268995 0.182710 0.406752 11.00000 0.05562 0.03492 =
0.03783 0.00147 -0.00232 0.00650
AFIX 23
H10A 2 0.186286 0.165227 0.419120 11.00000 -1.20000
H10B 2 0.273536 0.132737 0.338522 11.00000 -1.20000
AFIX 0
C11 1 0.304110 0.309480 0.391443 11.00000 0.05124 0.03560 =
0.03391 0.00284 -0.00328 0.00841
N12 5 0.061868 0.362968 1.176479 11.00000 0.03745 0.05025 =
0.05500 0.00662 0.00349 0.01438
C13 1 0.077955 0.581270 1.212686 11.00000 0.04328 0.05412 =
0.04212 -0.00395 0.00271 0.01393
AFIX 43
H13 2 0.042997 0.583597 1.277310 11.00000 -1.20000
AFIX 0
C14 1 0.334950 0.356718 0.970001 11.00000 0.04561 0.05603 =
0.04077 -0.00724 0.00936 0.01169
AFIX 23
H14A 2 0.361513 0.308675 1.025588 11.00000 -1.20000
H14B 2 0.356614 0.438613 1.005684 11.00000 -1.20000
AFIX 0
C15 1 0.368897 0.456098 0.281109 11.00000 0.05619 0.04036 =
0.03649 0.00834 -0.00106 0.00790
AFIX 43
H15 2 0.395013 0.476487 0.215126 11.00000 -1.20000
AFIX 0
C16 1 0.655153 0.164292 0.465245 11.00000 0.05855 0.02916 =
0.05071 0.00542 0.00736 -0.00075
AFIX 43
H16 2 0.709173 0.177236 0.415460 11.00000 -1.20000
AFIX 0
C17 1 -0.366094 0.319228 1.195389 11.00000 0.04964 0.06669 =
0.05186 0.03135 0.01971 0.02466
AFIX 43
H17 2 -0.447892 0.318658 1.176656 11.00000 -1.20000
AFIX 0
C18 1 -0.204525 0.227009 1.179952 11.00000 0.05663 0.05093 =
0.04781 0.02342 0.01574 0.02173
AFIX 43
H18 2 -0.175622 0.162800 1.151291 11.00000 -1.20000
AFIX 0
C19 1 0.142642 0.474528 1.062760 11.00000 0.03418 0.04530 =
0.04204 -0.00072 0.00013 0.01095
C20 1 0.339058 0.340437 0.295162 11.00000 0.05305 0.03764 =
0.03516 0.00389 -0.00053 0.01304
AFIX 43
H20 2 0.342774 0.281872 0.237678 11.00000 -1.20000
AFIX 0
C21 1 -0.126784 0.321168 1.246576 11.00000 0.05024 0.05622 =
0.04315 0.02165 0.01275 0.01655
C22 1 0.118216 0.679912 1.169260 11.00000 0.04865 0.04982 =
0.05238 -0.00441 0.00114 0.01363
AFIX 43
H22 2 0.111106 0.752387 1.205267 11.00000 -1.20000
AFIX 0
C23 1 0.408462 0.094446 0.782484 11.00000 0.06915 0.03857 =
0.03836 0.01380 0.00819 0.01902
AFIX 23
H23A 2 0.444995 0.027679 0.795741 11.00000 -1.20000
H23B 2 0.325722 0.074162 0.794357 11.00000 -1.20000
AFIX 0
C24 1 0.316501 0.132925 0.597564 11.00000 0.05653 0.02942 =
0.04332 0.00627 0.00477 0.01072
AFIX 43
H24 2 0.239628 0.128810 0.614610 11.00000 -1.20000
AFIX 0
C26 1 0.474531 0.198453 0.864368 11.00000 0.05843 0.03850 =
0.03703 0.00835 0.00672 0.01714
AFIX 23
H26A 2 0.559103 0.212665 0.857849 11.00000 -1.20000
H26B 2 0.468805 0.180685 0.940318 11.00000 -1.20000
AFIX 0
C27 1 0.090961 0.477492 1.157155 11.00000 0.03226 0.04978 =
0.04339 0.00220 -0.00153 0.01289
C29 1 0.540927 0.172567 0.430939 11.00000 0.05895 0.02609 =
0.04122 0.00162 0.00382 0.00025
AFIX 43
H29 2 0.514348 0.189278 0.358814 11.00000 -1.20000
AFIX 0
C30 1 0.360756 0.541294 0.362480 11.00000 0.09170 0.03577 =
0.04162 0.00981 0.00165 0.01017
AFIX 43
H30 2 0.382338 0.620672 0.353491 11.00000 -1.20000
AFIX 0
C31 1 0.293282 0.395462 0.471990 11.00000 0.13730 0.04211 =
0.04321 0.00961 0.02724 0.02336
AFIX 43
H31 2 0.266640 0.375425 0.537856 11.00000 -1.20000
AFIX 0
C32 1 -0.170839 0.414429 1.289535 11.00000 0.05650 0.05873 =
0.04811 0.01867 0.01506 0.01757
AFIX 43
H32 2 -0.118882 0.478453 1.336969 11.00000 -1.20000
AFIX 0
C33 1 -0.291579 0.413340 1.262566 11.00000 0.06220 0.06170 =
0.05059 0.01928 0.02505 0.02654
AFIX 43
H33 2 -0.321687 0.477051 1.290443 11.00000 -1.20000
AFIX 0
C34 1 0.696061 0.137841 0.569497 11.00000 0.04905 0.02639 =
0.05672 0.00427 0.00018 -0.00030
AFIX 43
H34 2 0.776328 0.132739 0.588552 11.00000 -1.20000
AFIX 0
C35 1 0.095320 0.296933 1.099305 11.00000 0.04040 0.04786 =
0.06531 0.00298 0.00643 0.01471
AFIX 43
H35 2 0.085950 0.215199 1.094831 11.00000 -1.20000
AFIX 0
C37 1 -0.324287 0.226006 1.154893 11.00000 0.05085 0.05572 =
0.05124 0.02852 0.01461 0.01419
AFIX 43
H37 2 -0.377229 0.160964 1.109819 11.00000 -1.20000
AFIX 0
C38 1 0.200689 0.320490 0.935821 11.00000 0.04657 0.06279 =
0.04706 -0.00979 0.00165 0.01604
AFIX 23
H38A 2 0.174782 0.355018 0.869122 11.00000 -1.20000
H38B 2 0.176419 0.235023 0.917236 11.00000 -1.20000
AFIX 0
C41 1 0.168921 0.677981 1.074799 11.00000 0.04610 0.05242 =
0.05833 0.00510 0.00344 0.00916
AFIX 43
H41 2 0.195021 0.748789 1.047741 11.00000 -1.20000
AFIX 0
C42 1 0.002808 0.322122 1.268606 11.00000 0.05247 0.06597 =
0.06147 0.02025 0.00886 0.02151
AFIX 23
H42A 2 0.040611 0.373679 1.338839 11.00000 -1.20000
H42B 2 0.013599 0.242863 1.277572 11.00000 -1.20000
AFIX 0
C50 1 0.321437 0.511220 0.456425 11.00000 0.16032 0.04008 =
0.04670 0.00357 0.02970 0.02145
AFIX 43
H50 2 0.313256 0.569943 0.511632 11.00000 -1.20000
AFIX 0
PART 3
B2A 3 0.307049 0.043131 1.086244 21.00000 0.05788 0.02516 =
0.03885 0.00612 0.00302 0.00745
F5A 4 0.400459 0.104927 1.158923 21.00000 0.08972 0.11754 =
0.14255 -0.06393 -0.02094 0.02856
F6A 4 0.306028 -0.064428 1.101777 21.00000 0.11057 0.03989 =
0.05441 0.00789 0.00197 0.02453
F7A 4 0.279469 0.048940 0.972681 21.00000 0.12845 0.05212 =
0.05170 0.01459 -0.00461 0.00689
PART 0
PART 1
F1A 4 -0.034385 0.322499 0.539234 10.53000 0.08897 0.14639 =
0.04025 -0.00685 -0.00210 0.05754
PART 0
PART 3
F8A 4 0.217232 0.086802 1.122530 21.00000 0.08683 0.08595 =
0.10520 -0.01653 0.00815 0.03295
PART 0
PART 1
F2A 4 -0.029675 0.174211 0.647972 10.53000 0.10341 0.16002 =
0.07929 0.04381 0.03827 0.07574
PART 0
PART 2
F1B 4 0.107288 0.050113 0.731645 10.47000 0.02536 0.29773 =
0.13416 0.15120 0.03629 0.03916
PART 0
PART 1
B1A 3 0.018704 0.233431 0.569394 10.53000 0.05808
PART 0
PART 4
B2B 3 0.307049 0.043131 1.086244 -21.00000 0.05788 0.02516 =
0.03885 0.00612 0.00302 0.00745
PART 0
PART 2
F2B 4 -0.082731 0.047048 0.695631 10.47000 0.06804 0.08049 =
0.15097 0.02225 -0.02050 0.00685
PART 0
PART 4
F5B 4 0.400459 0.104927 1.158923 -21.00000 0.08972 0.11754 =
0.14255 -0.06393 -0.02094 0.02856
F6B 4 0.262955 0.129462 1.046356 -21.00000 0.09415 0.07049 =
0.09658 0.04288 0.02844 0.03486
PART 0
PART 2
F3B 4 -0.000216 -0.048286 0.844257 10.47000 0.04864 0.11144 =
0.74748 0.26893 0.05093 0.02243
PART 0
PART 1
F3A 4 0.013900 0.149667 0.486057 10.53000 0.31278 0.10384 =
0.11359 0.00927 0.12585 0.08193
PART 0
PART 2
F4B 4 -0.007357 0.108272 0.877455 10.47000 0.08129 0.21421 =
0.11743 -0.03754 0.02797 0.02023
PART 0
PART 1
F4A 4 0.124862 0.284371 0.624914 10.53000 0.20829 0.12643 =
0.19662 0.06251 0.05562 0.08906
PART 0
PART 2
B1B 3 0.007158 0.041688 0.781854 10.47000 0.05808
PART 0
PART 4
F7B 4 0.222809 -0.029779 1.128733 -21.00000 0.08330 0.08642 =
0.16266 0.07379 0.02271 0.01361
F8B 4 0.361947 -0.012493 1.016522 -21.00000 0.16023 0.10857 =
0.10536 -0.01699 0.04191 0.06057
HKLF 4
REM (LH2)(BF4)
REM R1 = 0.0812 for 4149 Fo > 4sig(Fo) and 0.1141 for all 5803 data
REM 486 parameters refined using 393 restraints
END
WGHT 0.1353 4.0787
REM Highest difference peak 1.145, deepest hole -0.710, 1-sigma level 0.117
Q1 1 0.1140 0.1006 0.7512 11.00000 0.05 1.14
Q2 1 -0.0007 -0.0587 0.7862 11.00000 0.05 1.13
Q3 1 0.0140 -0.0199 0.9156 11.00000 0.05 1.01
Q4 1 0.4875 0.3126 0.8776 11.00000 0.05 0.85
Q5 1 0.0648 -0.0570 0.6374 11.00000 0.05 0.80
Q6 1 0.1002 0.0015 0.6960 11.00000 0.05 0.79
Q7 1 0.3655 0.0553 1.1860 11.00000 0.05 0.68
Q8 1 0.0951 0.0176 0.7691 11.00000 0.05 0.64
Q9 1 0.2210 -0.0524 1.0519 11.00000 0.05 0.63
Q10 1 0.1542 0.1412 0.6522 11.00000 0.05 0.61
Q11 1 -0.0928 0.1382 0.4701 11.00000 0.05 0.59
Q12 1 0.3468 0.2994 0.8125 11.00000 0.05 0.53
Q13 1 0.4209 0.0251 1.0201 11.00000 0.05 0.52
Q14 1 0.0575 0.1496 1.1124 11.00000 0.05 0.50
Q15 1 0.3479 0.1378 1.1292 11.00000 0.05 0.48
Q16 1 0.0991 0.2074 0.5376 11.00000 0.05 0.48
Q17 1 0.3937 0.1432 1.1142 11.00000 0.05 0.46
Q18 1 0.0127 0.1951 0.4599 11.00000 0.05 0.46
Q19 1 0.3007 -0.0337 1.0092 11.00000 0.05 0.45
Q20 1 -0.0298 0.3875 0.5221 11.00000 0.05 0.43
REM The information below was added by Olex2.
REM
REM R1 = 0.0812 for 4149 Fo > 4sig(Fo) and 0.1141 for all 10927 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.14, deepest hole -0.71
REM Mean Shift 0, Max Shift -0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1141
REM R1_gt = 0.0812
REM wR_ref = 0.2388
REM GOOF = 1.036
REM Shift_max = -0.001
REM Shift_mean = 0
REM Reflections_all = 10927
REM Reflections_gt = 4149
REM Parameters = n/a
REM Hole = -0.71
REM Peak = 1.14
REM Flack = n/a
;
_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 \l/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 '\f and \w 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 > 2\s(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/[\s^2^(Fo^2^)+(0.0585P)^2^+5.9062P] where P=(Fo^2^+2Fc^2^)/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 . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.013(3) 0.021(3) 0.022(3) -0.005(2) -0.003(2) 0.001(2)
C2 0.017(3) 0.020(3) 0.016(3) -0.005(2) -0.0016(19) -0.005(2)
C3 0.019(3) 0.020(3) 0.026(3) -0.008(2) -0.004(2) 0.002(2)
C4 0.019(3) 0.021(3) 0.028(3) -0.003(2) -0.006(2) 0.004(2)
C5 0.030(3) 0.023(3) 0.020(3) 0.000(2) -0.001(2) -0.003(2)
C6 0.021(3) 0.030(3) 0.022(3) -0.001(2) 0.005(2) 0.000(2)
C7 0.018(3) 0.023(3) 0.024(3) -0.003(2) -0.003(2) 0.007(2)
C8 0.018(3) 0.022(3) 0.015(2) 0.003(2) -0.003(2) 0.005(2)
C9 0.016(3) 0.028(3) 0.018(3) -0.001(2) 0.001(2) 0.002(2)
C10 0.022(3) 0.026(3) 0.025(3) 0.000(2) 0.001(2) 0.011(2)
C11 0.035(3) 0.020(3) 0.015(3) -0.006(2) -0.004(2) 0.006(2)
C12 0.021(3) 0.018(3) 0.021(3) 0.001(2) -0.005(2) 0.006(2)
C13 0.017(3) 0.019(3) 0.017(3) 0.001(2) -0.003(2) 0.003(2)
C14 0.014(3) 0.024(3) 0.014(2) 0.002(2) -0.0028(19) 0.001(2)
C15 0.017(3) 0.023(3) 0.023(3) 0.001(2) -0.003(2) -0.004(2)
C16 0.020(3) 0.023(3) 0.024(3) -0.005(2) -0.006(2) -0.003(2)
C17 0.014(3) 0.026(3) 0.026(3) -0.006(2) -0.005(2) 0.002(2)
C18 0.014(3) 0.021(3) 0.027(3) -0.002(2) 0.000(2) -0.002(2)
C19 0.015(3) 0.021(3) 0.015(3) 0.002(2) -0.0022(19) 0.002(2)
C20 0.021(3) 0.024(3) 0.016(3) 0.004(2) 0.000(2) 0.001(2)
C21 0.016(3) 0.044(4) 0.019(3) 0.005(2) 0.000(2) 0.005(3)
C22 0.025(3) 0.042(4) 0.021(3) 0.001(3) 0.004(2) 0.017(3)
C23 0.036(4) 0.043(4) 0.017(3) -0.002(2) 0.002(2) 0.018(3)
C24 0.026(3) 0.036(3) 0.019(3) -0.003(2) -0.008(2) 0.009(3)
C25 0.017(3) 0.029(3) 0.012(2) 0.003(2) -0.0012(19) 0.007(2)
C26 0.016(3) 0.022(3) 0.020(3) -0.005(2) -0.006(2) 0.000(2)
C27 0.013(3) 0.027(3) 0.025(3) -0.003(2) 0.000(2) 0.002(2)
C28 0.017(3) 0.020(3) 0.028(3) -0.004(2) -0.004(2) 0.003(2)
C29 0.024(3) 0.021(3) 0.027(3) 0.004(2) 0.000(2) 0.006(2)
C30 0.017(3) 0.024(3) 0.038(3) 0.001(2) 0.004(2) 0.000(2)
C31 0.022(3) 0.025(3) 0.038(3) -0.009(3) -0.001(2) -0.002(2)
C32 0.025(3) 0.026(3) 0.021(3) -0.004(2) -0.003(2) -0.004(2)
N1 0.013(2) 0.018(2) 0.013(2) -0.0023(16) -0.0011(16) -0.0003(17)
N2 0.014(2) 0.019(2) 0.016(2) 0.0020(17) -0.0026(16) 0.0002(18)
N3 0.016(2) 0.020(2) 0.016(2) -0.0017(17) -0.0019(16) 0.0022(18)
N4 0.011(2) 0.020(2) 0.017(2) -0.0017(17) 0.0018(16) 0.0007(17)
Se1 0.0151(3) 0.0220(3) 0.0155(3) 0.0001(2) -0.00327(19) 0.0010(2)
Br1 0.0182(3) 0.0263(3) 0.0186(3) 0.0009(2) -0.00255(19) 0.0032(2)
Pd1 0.0114(2) 0.0186(2) 0.0131(2) -0.00053(15) -0.00116(14) 0.00093(15)
Br2 0.0225(3) 0.0326(3) 0.0248(3) -0.0010(2) 0.0014(2) -0.0062(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
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) . . ?
_iucr_refine_instructions_details
;
TITL Complex_C2 in Pbcn
complex_c2.res
created by SHELXL-2016/6 at 16:47:45 on 22-Mar-2017
CELL 0.71073 30.8531 10.9709 17.1227 90 90 90
ZERR 8 0.0018 0.0007 0.001 0 0 0
LATT 1
SYMM 0.5+X,0.5-Y,-Z
SYMM -X,+Y,0.5-Z
SYMM 0.5-X,0.5-Y,0.5+Z
SFAC C H Br N Pd Se
UNIT 256 240 16 32 8 8
L.S. 4
PLAN -20 0 0
TEMP -173.15
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.058500 5.906200
FVAR 0.03433
C1 1 0.466931 0.284200 0.021798 11.00000 0.01259 0.02135 =
0.02155 -0.00535 -0.00333 0.00052
AFIX 23
H1A 2 0.496447 0.253062 0.032582 11.00000 -1.20000
H1B 2 0.455607 0.321201 0.070424 11.00000 -1.20000
AFIX 0
C2 1 0.469148 0.379748 -0.041063 11.00000 0.01677 0.01978 =
0.01624 -0.00510 -0.00165 -0.00489
C3 1 0.435069 0.461181 -0.051516 11.00000 0.01856 0.02028 =
0.02639 -0.00761 -0.00444 0.00204
AFIX 43
H3 2 0.410452 0.456558 -0.018321 11.00000 -1.20000
AFIX 0
C4 1 0.436530 0.549030 -0.109725 11.00000 0.01884 0.02068 =
0.02778 -0.00301 -0.00587 0.00396
AFIX 43
H4 2 0.413332 0.605206 -0.115690 11.00000 -1.20000
AFIX 0
C5 1 0.472099 0.554276 -0.159160 11.00000 0.03048 0.02271 =
0.01951 -0.00050 -0.00099 -0.00332
AFIX 43
H5 2 0.473014 0.613005 -0.199898 11.00000 -1.20000
AFIX 0
C6 1 0.506201 0.474130 -0.149186 11.00000 0.02061 0.02966 =
0.02176 -0.00140 0.00475 0.00016
AFIX 43
H6 2 0.530621 0.478128 -0.182881 11.00000 -1.20000
AFIX 0
C7 1 0.504817 0.387971 -0.090113 11.00000 0.01779 0.02299 =
0.02373 -0.00304 -0.00269 0.00683
AFIX 43
H7 2 0.528554 0.333911 -0.083108 11.00000 -1.20000
AFIX 0
C8 1 0.450959 0.089715 -0.052949 11.00000 0.01765 0.02169 =
0.01514 0.00258 -0.00330 0.00548
C9 1 0.490199 0.063637 -0.088593 11.00000 0.01614 0.02816 =
0.01807 -0.00068 0.00101 0.00199
AFIX 43
H9 2 0.514903 0.114093 -0.081397 11.00000 -1.20000
AFIX 0
C10 1 0.491698 -0.038600 -0.134820 11.00000 0.02164 0.02594 =
0.02487 0.00035 0.00075 0.01126
AFIX 43
H10 2 0.517932 -0.058619 -0.160880 11.00000 -1.20000
AFIX 0
C11 1 0.455435 -0.114100 -0.144458 11.00000 0.03519 0.02041 =
0.01504 -0.00601 -0.00379 0.00641
AFIX 43
H11 2 0.457945 -0.185118 -0.175878 11.00000 -1.20000
AFIX 0
C12 1 0.415954 -0.087949 -0.109352 11.00000 0.02087 0.01783 =
0.02056 0.00100 -0.00486 0.00578
AFIX 43
H12 2 0.391286 -0.138594 -0.116390 11.00000 -1.20000
AFIX 0
C13 1 0.414477 0.016424 -0.063318 11.00000 0.01675 0.01896 =
0.01667 0.00133 -0.00264 0.00267
C14 1 0.396768 0.170049 0.017413 11.00000 0.01441 0.02411 =
0.01366 0.00175 -0.00284 0.00116
C15 1 0.335475 0.039065 -0.019494 11.00000 0.01734 0.02330 =
0.02257 0.00119 -0.00268 -0.00370
AFIX 23
H15A 2 0.324532 0.037055 0.034843 11.00000 -1.20000
H15B 2 0.331556 -0.043079 -0.042362 11.00000 -1.20000
AFIX 0
C16 1 0.309520 0.131658 -0.066614 11.00000 0.02011 0.02286 =
0.02404 -0.00547 -0.00624 -0.00288
AFIX 23
H16A 2 0.278335 0.111743 -0.061865 11.00000 -1.20000
H16B 2 0.317535 0.123649 -0.122364 11.00000 -1.20000
AFIX 0
C17 1 0.259580 0.335787 0.002433 11.00000 0.01383 0.02603 =
0.02607 -0.00622 -0.00509 0.00237
AFIX 23
H17A 2 0.254239 0.424732 0.000839 11.00000 -1.20000
H17B 2 0.238751 0.296421 -0.033595 11.00000 -1.20000
AFIX 0
C18 1 0.251245 0.289716 0.085081 11.00000 0.01372 0.02131 =
0.02690 -0.00217 -0.00038 -0.00221
AFIX 23
H18A 2 0.219672 0.288846 0.095378 11.00000 -1.20000
H18B 2 0.262180 0.205250 0.090166 11.00000 -1.20000
AFIX 0
C19 1 0.316407 0.380737 0.147935 11.00000 0.01481 0.02087 =
0.01511 0.00162 -0.00223 0.00172
C20 1 0.251293 0.453931 0.187876 11.00000 0.02059 0.02421 =
0.01583 0.00398 -0.00041 0.00126
C21 1 0.207830 0.476158 0.201214 11.00000 0.01579 0.04438 =
0.01938 0.00511 -0.00028 0.00463
AFIX 43
H21 2 0.185827 0.428046 0.177632 11.00000 -1.20000
AFIX 0
C22 1 0.197878 0.572905 0.251104 11.00000 0.02479 0.04190 =
0.02102 0.00088 0.00380 0.01720
AFIX 43
H22 2 0.168342 0.590907 0.261724 11.00000 -1.20000
AFIX 0
C23 1 0.229785 0.643171 0.285448 11.00000 0.03620 0.04323 =
0.01744 -0.00171 0.00168 0.01779
AFIX 43
H23 2 0.221721 0.709753 0.317808 11.00000 -1.20000
AFIX 0
C24 1 0.273752 0.618098 0.273458 11.00000 0.02626 0.03591 =
0.01907 -0.00319 -0.00792 0.00924
AFIX 43
H24 2 0.295807 0.665168 0.297736 11.00000 -1.20000
AFIX 0
C25 1 0.283630 0.521348 0.224488 11.00000 0.01659 0.02947 =
0.01222 0.00273 -0.00121 0.00723
C26 1 0.364774 0.516425 0.230349 11.00000 0.01617 0.02168 =
0.01994 -0.00468 -0.00586 0.00022
AFIX 23
H26A 2 0.387739 0.458716 0.214122 11.00000 -1.20000
H26B 2 0.363797 0.516851 0.288139 11.00000 -1.20000
AFIX 0
C27 1 0.376356 0.641990 0.202026 11.00000 0.01262 0.02688 =
0.02469 -0.00337 0.00045 0.00244
C28 1 0.369857 0.674599 0.124621 11.00000 0.01720 0.01970 =
0.02818 -0.00449 -0.00371 0.00295
AFIX 43
H28 2 0.357101 0.618190 0.089355 11.00000 -1.20000
AFIX 0
C29 1 0.381997 0.789842 0.098536 11.00000 0.02377 0.02143 =
0.02745 0.00418 -0.00010 0.00643
AFIX 43
H29 2 0.377078 0.812562 0.045737 11.00000 -1.20000
AFIX 0
C30 1 0.401213 0.871152 0.149545 11.00000 0.01729 0.02439 =
0.03770 0.00080 0.00445 0.00012
AFIX 43
H30 2 0.409715 0.949459 0.131482 11.00000 -1.20000
AFIX 0
C31 1 0.408105 0.839575 0.226135 11.00000 0.02215 0.02488 =
0.03766 -0.00918 -0.00064 -0.00211
AFIX 43
H31 2 0.421194 0.896164 0.260882 11.00000 -1.20000
AFIX 0
C32 1 0.395949 0.724817 0.252953 11.00000 0.02501 0.02551 =
0.02119 -0.00440 -0.00275 -0.00418
AFIX 43
H32 2 0.400969 0.702822 0.305847 11.00000 -1.20000
AFIX 0
N1 4 0.438769 0.182379 -0.001617 11.00000 0.01312 0.01751 =
0.01345 -0.00226 -0.00112 -0.00032
N2 4 0.381516 0.070188 -0.019156 11.00000 0.01368 0.01909 =
0.01631 0.00205 -0.00259 0.00025
N3 4 0.322986 0.473441 0.200321 11.00000 0.01577 0.02012 =
0.01630 -0.00173 -0.00193 0.00220
N4 4 0.272862 0.367945 0.142378 11.00000 0.01060 0.02047 =
0.01707 -0.00174 0.00182 0.00069
SE1 6 0.318344 0.303609 -0.034158 11.00000 0.01511 0.02204 =
0.01545 0.00009 -0.00327 0.00103
BR1 3 0.404280 0.223651 0.196075 11.00000 0.01818 0.02631 =
0.01860 0.00088 -0.00255 0.00318
PD1 5 0.358730 0.277026 0.084747 11.00000 0.01144 0.01864 =
0.01311 -0.00053 -0.00116 0.00093
BR2 3 0.182359 0.121814 -0.066486 11.00000 0.02248 0.03261 =
0.02477 -0.00102 0.00136 -0.00617
HKLF 4
REM Complex_C2 in Pbcn
REM R1 = 0.0423 for 4152 Fo > 4sig(Fo) and 0.0566 for all 5116 data
REM 361 parameters refined using 0 restraints
END
WGHT 0.0585 5.8912
REM Highest difference peak 1.086, deepest hole -1.346, 1-sigma level 0.156
Q1 1 0.3580 0.1744 0.0841 11.00000 0.05 1.09
Q2 1 0.3175 0.2037 -0.0341 11.00000 0.05 0.95
Q3 1 0.4073 0.3320 0.1975 11.00000 0.05 0.87
Q4 1 0.4038 0.1265 0.1920 11.00000 0.05 0.87
Q5 1 0.3625 0.3812 0.0883 11.00000 0.05 0.85
Q6 1 0.3179 0.5131 -0.0636 11.00000 0.05 0.85
Q7 1 0.3193 0.2900 -0.0833 11.00000 0.05 0.84
Q8 1 0.4156 0.1376 0.1974 11.00000 0.05 0.83
Q9 1 0.3699 0.3618 0.0995 11.00000 0.05 0.82
Q10 1 0.1771 0.2264 -0.0668 11.00000 0.05 0.75
Q11 1 0.3589 0.2878 0.1254 11.00000 0.05 0.70
Q12 1 0.3165 0.4108 -0.0366 11.00000 0.05 0.61
Q13 1 0.3033 0.3661 -0.0188 11.00000 0.05 0.60
Q14 1 0.3820 0.1577 0.2140 11.00000 0.05 0.58
Q15 1 0.4671 0.3258 -0.0147 11.00000 0.05 0.57
Q16 1 0.4298 0.2872 0.2084 11.00000 0.05 0.56
Q17 1 0.3810 0.3428 0.0659 11.00000 0.05 0.54
Q18 1 0.3612 0.2988 0.0426 11.00000 0.05 0.53
Q19 1 0.3191 0.3381 0.0052 11.00000 0.05 0.52
Q20 1 0.3821 0.3003 0.1830 11.00000 0.05 0.50
REM The information below was added by Olex2.
REM
REM R1 = 0.0423 for 4152 Fo > 4sig(Fo) and 0.0566 for all 35810 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.09, deepest hole -1.35
REM Mean Shift 0, Max Shift 0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0566
REM R1_gt = 0.0423
REM wR_ref = 0.1096
REM GOOF = 1.037
REM Shift_max = 0.001
REM Shift_mean = 0
REM Reflections_all = 35810
REM Reflections_gt = 4152
REM Parameters = n/a
REM Hole = -1.35
REM Peak = 1.09
REM Flack = n/a
;
_olex2_submission_special_instructions 'No special instructions were received'