#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179452 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/49/4334903.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4334903
loop_
_publ_author_name
'Brian F. Moore'
'Thomas J. Emge'
'John G. Brennan'
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rci.rutgers.edu
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Lanthanide Clusters with Azide Capping Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6021
_journal_page_last               6027
_journal_paper_doi               10.1021/ic400359x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'Ho6 O2 2(Se C6 H5) 12(N3) 10(N C5 H5), 8(N C5 H5)'
_chemical_formula_sum            'C102 H100 Ho6 N54 O2 Se2'
_chemical_formula_weight         3261.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.185(1)
_cell_angle_beta                 103.767(1)
_cell_angle_gamma                105.200(1)
_cell_formula_units_Z            1
_cell_length_a                   14.4043(10)
_cell_length_b                   15.8160(11)
_cell_length_c                   16.5175(11)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.23
_cell_volume                     3011.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32848
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.569
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.485
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16219
_refine_ls_number_restraints     1038
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                10612
_reflns_number_total             16219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400359x_si_001_3.cif
_cod_data_source_block           bm533
_cod_database_code               4334903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.38593(3) -0.12374(3) 0.26046(2) 0.02664(9) Uani 1 1 d .
Ho2 Ho 0.40867(3) 0.12870(3) 0.41508(3) 0.02734(9) Uani 1 1 d .
Ho3 Ho 0.62329(3) 0.05372(3) 0.49501(2) 0.02367(9) Uani 1 1 d .
O1 O 0.4467(4) 0.0010(4) 0.4192(4) 0.0253(11) Uani 1 1 d .
N1 N 0.4433(5) 0.0432(5) 0.2695(5) 0.0309(14) Uani 1 1 d U
N2 N 0.5148(6) 0.0798(5) 0.2512(5) 0.0341(15) Uani 1 1 d U
N3 N 0.5802(7) 0.1137(6) 0.2332(6) 0.053(2) Uani 1 1 d U
N4 N 0.5787(5) -0.0535(5) 0.3244(5) 0.0334(15) Uani 1 1 d U
N5 N 0.6332(6) -0.0834(6) 0.2833(5) 0.0424(17) Uani 1 1 d U
N6 N 0.6841(7) -0.1095(8) 0.2447(7) 0.073(3) Uani 1 1 d U
N7 N 0.6012(5) 0.1902(5) 0.4756(5) 0.0313(14) Uani 1 1 d U
N8 N 0.6677(6) 0.2736(6) 0.5050(6) 0.0447(18) Uani 1 1 d U
N9 N 0.7294(7) 0.3503(7) 0.5292(8) 0.077(3) Uani 1 1 d U
N10 N 0.4864(6) 0.2662(5) 0.5890(5) 0.0388(16) Uani 1 1 d U
N11 N 0.5223(5) 0.2583(5) 0.6552(5) 0.0306(14) Uani 1 1 d U
N12 N 0.5591(6) 0.2529(5) 0.7243(5) 0.0395(17) Uani 1 1 d U
N13 N 0.7204(5) 0.1862(5) 0.6647(5) 0.0316(15) Uani 1 1 d U
N14 N 0.7926(6) 0.2666(6) 0.6967(5) 0.0385(17) Uani 1 1 d U
N15 N 0.8607(8) 0.3435(7) 0.7296(7) 0.068(3) Uani 1 1 d U
N16 N 0.6940(5) -0.0631(5) 0.5103(5) 0.0323(15) Uani 1 1 d U
N17 N 0.7480(5) -0.0962(6) 0.4720(5) 0.0378(16) Uani 1 1 d U
N18 N 0.8011(7) -0.1256(7) 0.4395(7) 0.066(3) Uani 1 1 d U
Se1 Se 0.22786(6) -0.03880(7) 0.23104(6) 0.03447(19) Uani 1 1 d .
C1 C 0.0992(6) -0.0952(7) 0.2428(6) 0.0368(18) Uani 1 1 d U
C2 C 0.0367(7) -0.1995(8) 0.1871(7) 0.051(2) Uani 1 1 d U
H2 H 0.0592 -0.2438 0.1454 0.062 Uiso 1 1 calc R
C3 C -0.0578(8) -0.2395(9) 0.1916(8) 0.064(3) Uani 1 1 d U
H3 H -0.0976 -0.3109 0.1559 0.077 Uiso 1 1 calc R
C4 C -0.0941(7) -0.1742(8) 0.2489(8) 0.059(3) Uani 1 1 d U
H4 H -0.1607 -0.2008 0.2488 0.071 Uiso 1 1 calc R
C5 C -0.0325(7) -0.0703(8) 0.3060(8) 0.056(3) Uani 1 1 d U
H5 H -0.0557 -0.0263 0.3470 0.067 Uiso 1 1 calc R
C6 C 0.0627(7) -0.0310(7) 0.3031(7) 0.046(2) Uani 1 1 d U
H6 H 0.1042 0.0400 0.3420 0.055 Uiso 1 1 calc R
N19 N 0.4195(6) -0.1634(6) 0.1064(5) 0.0457(18) Uani 1 1 d U
C7 C 0.4613(9) -0.2275(9) 0.0736(8) 0.063(3) Uani 1 1 d U
H7 H 0.4788 -0.2592 0.1083 0.075 Uiso 1 1 calc R
C8 C 0.4820(11) -0.2522(11) -0.0107(9) 0.086(3) Uani 1 1 d U
H8 H 0.5132 -0.2982 -0.0316 0.103 Uiso 1 1 calc R
C9 C 0.4552(11) -0.2076(12) -0.0600(9) 0.090(4) Uani 1 1 d U
H9 H 0.4667 -0.2239 -0.1174 0.108 Uiso 1 1 calc R
C10 C 0.4105(10) -0.1370(10) -0.0285(8) 0.074(3) Uani 1 1 d U
H10 H 0.3931 -0.1043 -0.0622 0.089 Uiso 1 1 calc R
C11 C 0.3939(8) -0.1190(8) 0.0543(7) 0.053(2) Uani 1 1 d U
H11 H 0.3628 -0.0731 0.0769 0.063 Uiso 1 1 calc R
N20 N 0.2368(6) -0.2936(6) 0.1109(5) 0.0403(17) Uani 1 1 d U
C12 C 0.2197(7) -0.3860(7) 0.1030(7) 0.045(2) Uani 1 1 d U
H12 H 0.2607 -0.3877 0.1554 0.054 Uiso 1 1 calc R
C13 C 0.1453(8) -0.4770(8) 0.0218(8) 0.059(3) Uani 1 1 d U
H13 H 0.1359 -0.5396 0.0187 0.071 Uiso 1 1 calc R
C14 C 0.0852(8) -0.4750(8) -0.0543(8) 0.060(3) Uani 1 1 d U
H14 H 0.0339 -0.5366 -0.1107 0.072 Uiso 1 1 calc R
C15 C 0.0996(8) -0.3832(8) -0.0486(7) 0.056(3) Uani 1 1 d U
H15 H 0.0588 -0.3805 -0.1004 0.068 Uiso 1 1 calc R
C16 C 0.1763(7) -0.2940(8) 0.0359(6) 0.045(2) Uani 1 1 d U
H16 H 0.1858 -0.2309 0.0403 0.054 Uiso 1 1 calc R
N21 N 0.2803(6) 0.2222(5) 0.4201(6) 0.0403(17) Uani 1 1 d U
C17 C 0.2199(8) 0.2120(8) 0.3384(8) 0.051(2) Uani 1 1 d U
H17 H 0.2137 0.1607 0.2784 0.061 Uiso 1 1 calc R
C18 C 0.1659(9) 0.2723(9) 0.3366(9) 0.065(3) Uani 1 1 d U
H18 H 0.1242 0.2620 0.2771 0.078 Uiso 1 1 calc R
C19 C 0.1747(9) 0.3467(9) 0.4229(9) 0.067(3) Uani 1 1 d U
H19 H 0.1418 0.3912 0.4252 0.081 Uiso 1 1 calc R
C20 C 0.2318(8) 0.3545(8) 0.5046(9) 0.058(3) Uani 1 1 d U
H20 H 0.2353 0.4030 0.5646 0.070 Uiso 1 1 calc R
C21 C 0.2854(7) 0.2946(7) 0.5042(7) 0.045(2) Uani 1 1 d U
H21 H 0.3263 0.3043 0.5637 0.053 Uiso 1 1 calc R
N22 N 0.4584(6) 0.2614(6) 0.3692(6) 0.0473(18) Uani 1 1 d U
C22 C 0.4235(9) 0.2405(9) 0.2770(8) 0.060(2) Uani 1 1 d U
H22 H 0.3825 0.1719 0.2261 0.072 Uiso 1 1 calc R
C23 C 0.4461(11) 0.3174(11) 0.2534(10) 0.081(3) Uani 1 1 d U
H23 H 0.4174 0.3016 0.1887 0.097 Uiso 1 1 calc R
C24 C 0.5116(11) 0.4163(11) 0.3287(12) 0.085(3) Uani 1 1 d U
H24 H 0.5332 0.4688 0.3154 0.102 Uiso 1 1 calc R
C25 C 0.5444(11) 0.4374(10) 0.4205(11) 0.080(3) Uani 1 1 d U
H25 H 0.5857 0.5055 0.4723 0.096 Uiso 1 1 calc R
C26 C 0.5178(8) 0.3596(8) 0.4398(9) 0.057(2) Uani 1 1 d U
H26 H 0.5423 0.3763 0.5051 0.069 Uiso 1 1 calc R
N23 N 0.7953(5) 0.1290(5) 0.4856(5) 0.0347(15) Uani 1 1 d U
C27 C 0.8859(7) 0.1424(7) 0.5461(7) 0.045(2) Uani 1 1 d U
H27 H 0.8855 0.1316 0.5978 0.054 Uiso 1 1 calc R
C28 C 0.9779(8) 0.1708(8) 0.5365(8) 0.059(3) Uani 1 1 d U
H28 H 1.0394 0.1785 0.5801 0.071 Uiso 1 1 calc R
C29 C 0.9801(8) 0.1880(8) 0.4628(9) 0.064(3) Uani 1 1 d U
H29 H 1.0430 0.2062 0.4543 0.077 Uiso 1 1 calc R
C30 C 0.8903(8) 0.1786(8) 0.4012(8) 0.056(2) Uani 1 1 d U
H30 H 0.8904 0.1918 0.3509 0.068 Uiso 1 1 calc R
C31 C 0.8000(7) 0.1490(7) 0.4158(7) 0.043(2) Uani 1 1 d U
H31 H 0.7380 0.1425 0.3739 0.051 Uiso 1 1 calc R
N24 N 0.6813(14) 0.6153(14) 0.9027(13) 0.129(4) Uani 1 1 d U
C32 C 0.7771(18) 0.6963(16) 0.9516(15) 0.129(5) Uani 1 1 d U
H32 H 0.7917 0.7492 1.0144 0.154 Uiso 1 1 calc R
C33 C 0.8500(16) 0.7060(16) 0.9179(16) 0.130(5) Uani 1 1 d U
H33 H 0.9110 0.7673 0.9515 0.156 Uiso 1 1 calc R
C34 C 0.8355(17) 0.6253(17) 0.8334(15) 0.123(5) Uani 1 1 d U
H34 H 0.8893 0.6274 0.8104 0.148 Uiso 1 1 calc R
C35 C 0.7432(18) 0.5417(16) 0.7823(15) 0.130(5) Uani 1 1 d U
H35 H 0.7295 0.4855 0.7219 0.156 Uiso 1 1 calc R
C36 C 0.6722(17) 0.5425(15) 0.8217(16) 0.126(5) Uani 1 1 d U
H36 H 0.6086 0.4835 0.7864 0.151 Uiso 1 1 calc R
N25 N 0.3650(14) 0.4289(13) 0.7529(11) 0.132(5) Uani 1 1 d U
C37 C 0.3193(17) 0.4820(16) 0.7914(15) 0.137(5) Uani 1 1 d U
H37 H 0.2932 0.5133 0.7597 0.164 Uiso 1 1 calc R
C38 C 0.3040(16) 0.4986(15) 0.8710(15) 0.128(5) Uani 1 1 d U
H38 H 0.2731 0.5440 0.8957 0.154 Uiso 1 1 calc R
C39 C 0.3308(15) 0.4533(13) 0.9163(13) 0.114(5) Uani 1 1 d U
H39 H 0.3201 0.4633 0.9730 0.137 Uiso 1 1 calc R
C40 C 0.3734(15) 0.3935(14) 0.8772(14) 0.125(5) Uani 1 1 d U
H40 H 0.3949 0.3578 0.9056 0.150 Uiso 1 1 calc R
C41 C 0.3872(15) 0.3820(15) 0.7967(15) 0.125(5) Uani 1 1 d U
H41 H 0.4158 0.3353 0.7695 0.150 Uiso 1 1 calc R
N26 N 0.0336(13) 0.6191(14) 0.7355(11) 0.126(4) Uani 1 1 d U
C42 C 0.1224(16) 0.6916(15) 0.7546(14) 0.126(5) Uani 1 1 d U
H42 H 0.1419 0.7596 0.8038 0.151 Uiso 1 1 calc R
C43 C 0.1856(15) 0.6726(15) 0.7072(15) 0.125(5) Uani 1 1 d U
H43 H 0.2515 0.7246 0.7289 0.150 Uiso 1 1 calc R
C44 C 0.1552(17) 0.5812(17) 0.6306(16) 0.154(6) Uani 1 1 d U
H44 H 0.1922 0.5671 0.5902 0.184 Uiso 1 1 calc R
C45 C 0.0603(18) 0.5041(16) 0.6136(17) 0.161(6) Uani 1 1 d U
H45 H 0.0333 0.4376 0.5588 0.193 Uiso 1 1 calc R
C46 C 0.0116(16) 0.5226(16) 0.6698(15) 0.131(5) Uani 1 1 d U
H46 H -0.0401 0.4679 0.6650 0.157 Uiso 1 1 calc R
N27 N 0.2529(16) 1.0109(15) 0.9989(14) 0.171(6) Uani 1 1 d U
C47 C 0.2554(18) 1.0239(16) 0.9225(17) 0.146(6) Uani 1 1 d U
H47 H 0.3190 1.0403 0.9146 0.176 Uiso 1 1 calc R
C48 C 0.1735(16) 1.0145(15) 0.8614(14) 0.124(5) Uani 1 1 d U
H48 H 0.1782 1.0311 0.8138 0.149 Uiso 1 1 calc R
C49 C 0.0837(17) 0.9813(16) 0.8669(14) 0.138(5) Uani 1 1 d U
H49 H 0.0230 0.9747 0.8233 0.166 Uiso 1 1 calc R
C50 C 0.0770(17) 0.9571(17) 0.9318(15) 0.145(6) Uani 1 1 d U
H50 H 0.0097 0.9288 0.9296 0.174 Uiso 1 1 calc R
C51 C 0.1511(19) 0.9683(17) 0.9952(15) 0.147(6) Uani 1 1 d U
H51 H 0.1412 0.9492 1.0403 0.177 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ho1 N13 71.81(19) . 2_656
O1 Ho1 N4 73.07(19) . .
N13 Ho1 N4 125.0(2) 2_656 .
O1 Ho1 N12 101.3(2) . 2_656
N13 Ho1 N12 75.2(2) 2_656 2_656
N4 Ho1 N12 71.8(2) . 2_656
O1 Ho1 N1 72.67(19) . .
N13 Ho1 N1 130.4(2) 2_656 .
N4 Ho1 N1 74.2(2) . .
N12 Ho1 N1 145.7(2) 2_656 .
O1 Ho1 N19 141.7(2) . .
N13 Ho1 N19 146.5(2) 2_656 .
N4 Ho1 N19 77.8(2) . .
N12 Ho1 N19 92.6(2) 2_656 .
N1 Ho1 N19 75.8(2) . .
O1 Ho1 N20 148.35(19) . .
N13 Ho1 N20 77.6(2) 2_656 .
N4 Ho1 N20 134.0(2) . .
N12 Ho1 N20 78.2(2) 2_656 .
N1 Ho1 N20 124.7(2) . .
N19 Ho1 N20 69.3(2) . .
O1 Ho1 Se1 84.19(12) . .
N13 Ho1 Se1 81.37(16) 2_656 .
N4 Ho1 Se1 134.59(16) . .
N12 Ho1 Se1 152.68(17) 2_656 .
N1 Ho1 Se1 61.52(15) . .
N19 Ho1 Se1 99.50(19) . .
N20 Ho1 Se1 83.26(16) . .
O1 Ho2 N16 72.08(19) . 2_656
O1 Ho2 N1 73.40(19) . .
N16 Ho2 N1 132.4(2) 2_656 .
O1 Ho2 N7 73.13(19) . .
N16 Ho2 N7 123.1(2) 2_656 .
N1 Ho2 N7 75.1(2) . .
O1 Ho2 N10 103.4(2) . .
N16 Ho2 N10 74.7(2) 2_656 .
N1 Ho2 N10 145.6(2) . .
N7 Ho2 N10 71.4(2) . .
O1 Ho2 N22 141.8(2) . .
N16 Ho2 N22 146.0(2) 2_656 .
N1 Ho2 N22 75.6(2) . .
N7 Ho2 N22 77.8(2) . .
N10 Ho2 N22 89.9(3) . .
O1 Ho2 N21 149.6(2) . .
N16 Ho2 N21 79.3(2) 2_656 .
N1 Ho2 N21 122.3(2) . .
N7 Ho2 N21 133.4(2) . .
N10 Ho2 N21 78.0(2) . .
N22 Ho2 N21 67.8(2) . .
O1 Ho2 Se1 84.67(12) . .
N16 Ho2 Se1 83.18(16) 2_656 .
N1 Ho2 Se1 61.90(16) . .
N7 Ho2 Se1 135.72(16) . .
N10 Ho2 Se1 152.49(17) . .
N22 Ho2 Se1 99.9(2) . .
N21 Ho2 Se1 82.01(16) . .
O1 Ho3 O1 75.16(19) 2_656 .
O1 Ho3 N4 123.3(2) 2_656 .
O1 Ho3 N4 74.0(2) . .
O1 Ho3 N7 122.5(2) 2_656 .
O1 Ho3 N7 73.8(2) . .
N4 Ho3 N7 92.3(2) . .
O1 Ho3 N16 72.8(2) 2_656 .
O1 Ho3 N16 120.8(2) . .
N4 Ho3 N16 84.0(2) . .
N7 Ho3 N16 162.8(2) . .
O1 Ho3 N13 72.9(2) 2_656 .
O1 Ho3 N13 121.7(2) . .
N4 Ho3 N13 161.7(2) . .
N7 Ho3 N13 84.2(2) . .
N16 Ho3 N13 94.0(2) . .
O1 Ho3 N23 142.9(2) 2_656 .
O1 Ho3 N23 141.9(2) . .
N4 Ho3 N23 79.7(2) . .
N7 Ho3 N23 80.4(2) . .
N16 Ho3 N23 82.4(2) . .
N13 Ho3 N23 82.0(2) . .
Ho3 O1 Ho2 112.8(2) 2_656 .
Ho3 O1 Ho1 112.6(2) 2_656 .
Ho2 O1 Ho1 104.84(19) . .
Ho3 O1 Ho3 104.84(19) 2_656 .
Ho2 O1 Ho3 111.4(2) . .
Ho1 O1 Ho3 110.6(2) . .
N2 N1 Ho2 127.0(5) . .
N2 N1 Ho1 127.3(5) . .
Ho2 N1 Ho1 93.1(2) . .
N3 N2 N1 179.0(9) . .
N5 N4 Ho3 129.4(6) . .
N5 N4 Ho1 127.9(6) . .
Ho3 N4 Ho1 100.8(2) . .
N6 N5 N4 178.5(10) . .
N8 N7 Ho3 128.2(5) . .
N8 N7 Ho2 129.8(5) . .
Ho3 N7 Ho2 100.6(2) . .
N9 N8 N7 177.5(11) . .
N11 N10 Ho2 125.8(6) . .
N10 N11 N12 178.2(8) . .
N11 N12 Ho1 131.6(6) . 2_656
N14 N13 Ho3 125.9(5) . .
N14 N13 Ho1 132.1(5) . 2_656
Ho3 N13 Ho1 101.2(2) . 2_656
N15 N14 N13 177.9(9) . .
N17 N16 Ho3 128.1(5) . .
N17 N16 Ho2 128.8(5) . 2_656
Ho3 N16 Ho2 101.4(2) . 2_656
N18 N17 N16 177.6(9) . .
C1 Se1 Ho2 116.4(2) . .
C1 Se1 Ho1 117.4(3) . .
Ho2 Se1 Ho1 74.06(2) . .
C2 C1 C6 118.1(8) . .
C2 C1 Se1 120.9(7) . .
C6 C1 Se1 120.9(7) . .
C3 C2 C1 121.1(9) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 119.7(10) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.9(9) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0(9) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 121.0(9) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
C7 N19 C11 117.1(9) . .
C7 N19 Ho1 121.3(7) . .
C11 N19 Ho1 121.6(6) . .
N19 C7 C8 123.9(12) . .
N19 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C9 C8 C7 117.2(12) . .
C9 C8 H8 121.4 . .
C7 C8 H8 121.4 . .
C8 C9 C10 122.1(11) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 115.5(12) . .
C11 C10 H10 122.3 . .
C9 C10 H10 122.3 . .
N19 C11 C10 124.2(11) . .
N19 C11 H11 117.9 . .
C10 C11 H11 117.9 . .
C16 N20 C12 116.9(8) . .
C16 N20 Ho1 120.8(6) . .
C12 N20 Ho1 122.3(6) . .
N20 C12 C13 122.9(10) . .
N20 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C14 C13 C12 118.8(11) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C15 119.9(10) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 118.2(10) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
N20 C16 C15 123.3(9) . .
N20 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C17 N21 C21 116.3(8) . .
C17 N21 Ho2 120.5(6) . .
C21 N21 Ho2 122.2(6) . .
N21 C17 C18 124.1(10) . .
N21 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
C19 C18 C17 118.3(10) . .
C19 C18 H18 120.9 . .
C17 C18 H18 120.9 . .
C20 C19 C18 117.7(10) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C19 C20 C21 122.6(10) . .
C19 C20 H20 118.7 . .
C21 C20 H20 118.7 . .
N21 C21 C20 120.8(10) . .
N21 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C26 N22 C22 117.2(9) . .
C26 N22 Ho2 119.2(7) . .
C22 N22 Ho2 123.5(7) . .
N22 C22 C23 122.6(12) . .
N22 C22 H22 118.7 . .
C23 C22 H22 118.7 . .
C24 C23 C22 117.5(12) . .
C24 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C25 C24 C23 119.7(12) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.3(13) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
N22 C26 C25 122.5(12) . .
N22 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C31 N23 C27 116.5(8) . .
C31 N23 Ho3 122.1(6) . .
C27 N23 Ho3 121.2(6) . .
N23 C27 C28 123.3(9) . .
N23 C27 H27 118.3 . .
C28 C27 H27 118.3 . .
C27 C28 C29 119.1(10) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C28 C29 C30 119.8(10) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 117.4(10) . .
C29 C30 H30 121.3 . .
C31 C30 H30 121.3 . .
N23 C31 C30 123.9(9) . .
N23 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
C36 N24 C32 113(2) . .
C33 C32 N24 125(2) . .
C33 C32 H32 117.5 . .
N24 C32 H32 117.5 . .
C32 C33 C34 118(2) . .
C32 C33 H33 120.9 . .
C34 C33 H33 120.9 . .
C33 C34 C35 120(2) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 117(2) . .
C36 C35 H35 121.6 . .
C34 C35 H35 121.6 . .
N24 C36 C35 127(2) . .
N24 C36 H36 116.5 . .
C35 C36 H36 116.5 . .
C37 N25 C41 110.5(18) . .
N25 C37 C38 127(2) . .
N25 C37 H37 116.4 . .
C38 C37 H37 116.4 . .
C39 C38 C37 121(2) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C40 C39 C38 114.7(18) . .
C40 C39 H39 122.6 . .
C38 C39 H39 122.6 . .
C39 C40 C41 120(2) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
N25 C41 C40 126.0(19) . .
N25 C41 H41 117.0 . .
C40 C41 H41 117.0 . .
C42 N26 C46 116.7(18) . .
N26 C42 C43 123(2) . .
N26 C42 H42 118.3 . .
C43 C42 H42 118.3 . .
C44 C43 C42 120(2) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 115(2) . .
C43 C44 H44 122.7 . .
C45 C44 H44 122.7 . .
C46 C45 C44 123(2) . .
C46 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
C45 C46 N26 120.4(19) . .
C45 C46 H46 119.8 . .
N26 C46 H46 119.8 . .
C47 N27 C51 115.2(19) . .
C48 C47 N27 122(2) . .
C48 C47 H47 119.1 . .
N27 C47 H47 119.1 . .
C47 C48 C49 118(2) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
C50 C49 C48 121(2) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C51 C50 C49 125(2) . .
C51 C50 H50 117.5 . .
C49 C50 H50 117.5 . .
C50 C51 N27 118(2) . .
C50 C51 H51 121.1 . .
N27 C51 H51 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.266(5) .
Ho1 N13 2.448(6) 2_656
Ho1 N4 2.460(7) .
Ho1 N12 2.461(7) 2_656
Ho1 N1 2.478(7) .
Ho1 N19 2.547(7) .
Ho1 N20 2.595(7) .
Ho1 Se1 2.9761(9) .
Ho2 O1 2.250(5) .
Ho2 N16 2.435(6) 2_656
Ho2 N1 2.453(6) .
Ho2 N7 2.465(6) .
Ho2 N10 2.472(7) .
Ho2 N22 2.513(7) .
Ho2 N21 2.649(7) .
Ho2 Se1 2.9668(9) .
Ho3 O1 2.245(5) 2_656
Ho3 O1 2.283(5) .
Ho3 N4 2.394(7) .
Ho3 N7 2.401(6) .
Ho3 N16 2.404(6) .
Ho3 N13 2.409(6) .
Ho3 N23 2.524(6) .
O1 Ho3 2.245(5) 2_656
N1 N2 1.213(9) .
N2 N3 1.126(9) .
N4 N5 1.214(9) .
N5 N6 1.128(10) .
N7 N8 1.210(9) .
N8 N9 1.129(10) .
N10 N11 1.167(9) .
N11 N12 1.186(9) .
N12 Ho1 2.461(7) 2_656
N13 N14 1.205(9) .
N13 Ho1 2.448(6) 2_656
N14 N15 1.138(10) .
N16 N17 1.202(9) .
N16 Ho2 2.435(6) 2_656
N17 N18 1.122(9) .
Se1 C1 1.930(8) .
C1 C2 1.383(12) .
C1 C6 1.401(12) .
C2 C3 1.377(13) .
C2 H2 0.9400 .
C3 C4 1.388(14) .
C3 H3 0.9400 .
C4 C5 1.376(14) .
C4 H4 0.9400 .
C5 C6 1.372(13) .
C5 H5 0.9400 .
C6 H6 0.9400 .
N19 C7 1.301(13) .
N19 C11 1.368(12) .
C7 C8 1.405(15) .
C7 H7 0.9400 .
C8 C9 1.339(18) .
C8 H8 0.9400 .
C9 C10 1.405(18) .
C9 H9 0.9400 .
C10 C11 1.368(13) .
C10 H10 0.9400 .
C11 H11 0.9400 .
N20 C16 1.330(11) .
N20 C12 1.360(11) .
C12 C13 1.372(13) .
C12 H12 0.9400 .
C13 C14 1.365(15) .
C13 H13 0.9400 .
C14 C15 1.370(15) .
C14 H14 0.9400 .
C15 C16 1.389(13) .
C15 H15 0.9400 .
C16 H16 0.9400 .
N21 C17 1.336(11) .
N21 C21 1.342(11) .
C17 C18 1.385(13) .
C17 H17 0.9400 .
C18 C19 1.356(16) .
C18 H18 0.9400 .
C19 C20 1.338(15) .
C19 H19 0.9400 .
C20 C21 1.369(13) .
C20 H20 0.9400 .
C21 H21 0.9400 .
N22 C26 1.338(13) .
N22 C22 1.343(12) .
C22 C23 1.412(15) .
C22 H22 0.9400 .
C23 C24 1.377(18) .
C23 H23 0.9400 .
C24 C25 1.334(18) .
C24 H24 0.9400 .
C25 C26 1.381(15) .
C25 H25 0.9400 .
C26 H26 0.9400 .
N23 C31 1.331(10) .
N23 C27 1.342(11) .
C27 C28 1.353(12) .
C27 H27 0.9400 .
C28 C29 1.360(15) .
C28 H28 0.9400 .
C29 C30 1.369(15) .
C29 H29 0.9400 .
C30 C31 1.377(12) .
C30 H30 0.9400 .
C31 H31 0.9400 .
N24 C36 1.29(2) .
N24 C32 1.36(2) .
C32 C33 1.30(2) .
C32 H32 0.9400 .
C33 C34 1.35(2) .
C33 H33 0.9400 .
C34 C35 1.35(2) .
C34 H34 0.9400 .
C35 C36 1.34(2) .
C35 H35 0.9400 .
C36 H36 0.9400 .
N25 C37 1.26(2) .
N25 C41 1.28(2) .
C37 C38 1.31(2) .
C37 H37 0.9400 .
C38 C39 1.30(2) .
C38 H38 0.9400 .
C39 C40 1.29(2) .
C39 H39 0.9400 .
C40 C41 1.34(2) .
C40 H40 0.9400 .
C41 H41 0.9400 .
N26 C42 1.33(2) .
N26 C46 1.33(2) .
C42 C43 1.35(2) .
C42 H42 0.9400 .
C43 C44 1.32(2) .
C43 H43 0.9400 .
C44 C45 1.44(3) .
C44 H44 0.9400 .
C45 C46 1.28(2) .
C45 H45 0.9400 .
C46 H46 0.9400 .
N27 C47 1.37(2) .
N27 C51 1.42(3) .
C47 C48 1.28(2) .
C47 H47 0.9400 .
C48 C49 1.30(2) .
C48 H48 0.9400 .
C49 C50 1.30(2) .
C49 H49 0.9400 .
C50 C51 1.22(2) .
C50 H50 0.9400 .
C51 H51 0.9400 .
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_4
N16 Ho2 O1 Ho3 -8.2(2) 2_656 2_656
N1 Ho2 O1 Ho3 -155.0(3) . 2_656
N7 Ho2 O1 Ho3 126.0(3) . 2_656
N10 Ho2 O1 Ho3 60.6(3) . 2_656
N22 Ho2 O1 Ho3 168.0(3) . 2_656
N21 Ho2 O1 Ho3 -28.5(5) . 2_656
Se1 Ho2 O1 Ho3 -92.74(18) . 2_656
N16 Ho2 O1 Ho1 114.6(2) 2_656 .
N1 Ho2 O1 Ho1 -32.1(2) . .
N7 Ho2 O1 Ho1 -111.1(2) . .
N10 Ho2 O1 Ho1 -176.6(2) . .
N22 Ho2 O1 Ho1 -69.2(4) . .
N21 Ho2 O1 Ho1 94.3(4) . .
Se1 Ho2 O1 Ho1 30.10(15) . .
N16 Ho2 O1 Ho3 -125.7(3) 2_656 .
N1 Ho2 O1 Ho3 87.5(2) . .
N7 Ho2 O1 Ho3 8.5(2) . .
N10 Ho2 O1 Ho3 -57.0(3) . .
N22 Ho2 O1 Ho3 50.5(5) . .
N21 Ho2 O1 Ho3 -146.0(3) . .
Se1 Ho2 O1 Ho3 149.72(19) . .
N13 Ho1 O1 Ho3 10.1(2) 2_656 2_656
N4 Ho1 O1 Ho3 -126.8(3) . 2_656
N12 Ho1 O1 Ho3 -60.0(3) 2_656 2_656
N1 Ho1 O1 Ho3 154.9(3) . 2_656
N19 Ho1 O1 Ho3 -169.1(3) . 2_656
N20 Ho1 O1 Ho3 25.9(5) . 2_656
Se1 Ho1 O1 Ho3 92.93(18) . 2_656
N13 Ho1 O1 Ho2 -112.8(2) 2_656 .
N4 Ho1 O1 Ho2 110.2(2) . .
N12 Ho1 O1 Ho2 177.0(2) 2_656 .
N1 Ho1 O1 Ho2 31.9(2) . .
N19 Ho1 O1 Ho2 68.0(4) . .
N20 Ho1 O1 Ho2 -97.1(4) . .
Se1 Ho1 O1 Ho2 -30.03(15) . .
N13 Ho1 O1 Ho3 127.0(3) 2_656 .
N4 Ho1 O1 Ho3 -9.9(2) . .
N12 Ho1 O1 Ho3 56.9(3) 2_656 .
N1 Ho1 O1 Ho3 -88.2(2) . .
N19 Ho1 O1 Ho3 -52.2(4) . .
N20 Ho1 O1 Ho3 142.8(3) . .
Se1 Ho1 O1 Ho3 -150.15(18) . .
O1 Ho3 O1 Ho3 0.0 2_656 2_656
N4 Ho3 O1 Ho3 131.8(3) . 2_656
N7 Ho3 O1 Ho3 -130.9(3) . 2_656
N16 Ho3 O1 Ho3 59.0(3) . 2_656
N13 Ho3 O1 Ho3 -58.6(3) . 2_656
N23 Ho3 O1 Ho3 179.8(2) . 2_656
O1 Ho3 O1 Ho2 122.2(3) 2_656 .
N4 Ho3 O1 Ho2 -106.0(3) . .
N7 Ho3 O1 Ho2 -8.7(2) . .
N16 Ho3 O1 Ho2 -178.7(2) . .
N13 Ho3 O1 Ho2 63.6(3) . .
N23 Ho3 O1 Ho2 -57.9(4) . .
O1 Ho3 O1 Ho1 -121.6(3) 2_656 .
N4 Ho3 O1 Ho1 10.1(2) . .
N7 Ho3 O1 Ho1 107.5(3) . .
N16 Ho3 O1 Ho1 -62.6(3) . .
N13 Ho3 O1 Ho1 179.8(2) . .
N23 Ho3 O1 Ho1 58.2(4) . .
O1 Ho2 N1 N2 -115.1(7) . .
N16 Ho2 N1 N2 -160.0(6) 2_656 .
N7 Ho2 N1 N2 -38.6(6) . .
N10 Ho2 N1 N2 -25.4(9) . .
N22 Ho2 N1 N2 42.3(7) . .
N21 Ho2 N1 N2 93.8(7) . .
Se1 Ho2 N1 N2 152.1(7) . .
O1 Ho2 N1 Ho1 28.08(18) . .
N16 Ho2 N1 Ho1 -16.9(4) 2_656 .
N7 Ho2 N1 Ho1 104.6(2) . .
N10 Ho2 N1 Ho1 117.7(4) . .
N22 Ho2 N1 Ho1 -174.5(3) . .
N21 Ho2 N1 Ho1 -123.1(2) . .
Se1 Ho2 N1 Ho1 -64.74(15) . .
O1 Ho1 N1 N2 114.9(7) . .
N13 Ho1 N1 N2 161.0(6) 2_656 .
N4 Ho1 N1 N2 38.2(6) . .
N12 Ho1 N1 N2 30.3(8) 2_656 .
N19 Ho1 N1 N2 -42.9(6) . .
N20 Ho1 N1 N2 -94.8(7) . .
Se1 Ho1 N1 N2 -152.3(7) . .
O1 Ho1 N1 Ho2 -28.00(18) . .
N13 Ho1 N1 Ho2 18.0(4) 2_656 .
N4 Ho1 N1 Ho2 -104.8(2) . .
N12 Ho1 N1 Ho2 -112.7(4) 2_656 .
N19 Ho1 N1 Ho2 174.1(3) . .
N20 Ho1 N1 Ho2 122.3(2) . .
Se1 Ho1 N1 Ho2 64.79(15) . .
Ho2 N1 N2 N3 -116(59) . .
Ho1 N1 N2 N3 113(59) . .
O1 Ho3 N4 N5 -114.6(7) 2_656 .
O1 Ho3 N4 N5 -174.2(8) . .
N7 Ho3 N4 N5 113.4(7) . .
N16 Ho3 N4 N5 -49.7(7) . .
N13 Ho3 N4 N5 35.0(12) . .
N23 Ho3 N4 N5 33.6(7) . .
O1 Ho3 N4 Ho1 50.7(3) 2_656 .
O1 Ho3 N4 Ho1 -8.90(19) . .
N7 Ho3 N4 Ho1 -81.3(2) . .
N16 Ho3 N4 Ho1 115.6(3) . .
N13 Ho3 N4 Ho1 -159.7(6) . .
N23 Ho3 N4 Ho1 -161.1(3) . .
O1 Ho1 N4 N5 174.6(8) . .
N13 Ho1 N4 N5 122.3(7) 2_656 .
N12 Ho1 N4 N5 66.2(7) 2_656 .
N1 Ho1 N4 N5 -109.1(7) . .
N19 Ho1 N4 N5 -30.6(7) . .
N20 Ho1 N4 N5 14.1(9) . .
Se1 Ho1 N4 N5 -122.0(7) . .
O1 Ho1 N4 Ho3 9.01(19) . .
N13 Ho1 N4 Ho3 -43.3(3) 2_656 .
N12 Ho1 N4 Ho3 -99.4(3) 2_656 .
N1 Ho1 N4 Ho3 85.3(2) . .
N19 Ho1 N4 Ho3 163.8(3) . .
N20 Ho1 N4 Ho3 -151.5(2) . .
Se1 Ho1 N4 Ho3 72.4(3) . .
Ho3 N4 N5 N6 -98(40) . .
Ho1 N4 N5 N6 101(40) . .
O1 Ho3 N7 N8 115.4(7) 2_656 .
O1 Ho3 N7 N8 175.4(8) . .
N4 Ho3 N7 N8 -112.0(7) . .
N16 Ho3 N7 N8 -34.7(12) . .
N13 Ho3 N7 N8 50.0(7) . .
N23 Ho3 N7 N8 -32.9(7) . .
O1 Ho3 N7 Ho2 -52.4(3) 2_656 .
O1 Ho3 N7 Ho2 7.51(18) . .
N4 Ho3 N7 Ho2 80.1(2) . .
N16 Ho3 N7 Ho2 157.5(6) . .
N13 Ho3 N7 Ho2 -117.9(2) . .
N23 Ho3 N7 Ho2 159.2(3) . .
O1 Ho2 N7 N8 -175.2(8) . .
N16 Ho2 N7 N8 -120.8(7) 2_656 .
N1 Ho2 N7 N8 108.0(8) . .
N10 Ho2 N7 N8 -64.2(7) . .
N22 Ho2 N7 N8 29.8(7) . .
N21 Ho2 N7 N8 -12.7(9) . .
Se1 Ho2 N7 N8 121.5(7) . .
O1 Ho2 N7 Ho3 -7.65(19) . .
N16 Ho2 N7 Ho3 46.8(3) 2_656 .
N1 Ho2 N7 Ho3 -84.5(2) . .
N10 Ho2 N7 Ho3 103.3(3) . .
N22 Ho2 N7 Ho3 -162.6(3) . .
N21 Ho2 N7 Ho3 154.9(2) . .
Se1 Ho2 N7 Ho3 -70.9(3) . .
Ho3 N7 N8 N9 107(23) . .
Ho2 N7 N8 N9 -88(23) . .
O1 Ho2 N10 N11 -8.0(7) . .
N16 Ho2 N10 N11 58.9(7) 2_656 .
N1 Ho2 N10 N11 -88.1(8) . .
N7 Ho2 N10 N11 -74.7(7) . .
N22 Ho2 N10 N11 -151.8(7) . .
N21 Ho2 N10 N11 140.9(7) . .
Se1 Ho2 N10 N11 96.6(7) . .
Ho2 N10 N11 N12 -171(100) . .
N10 N11 N12 Ho1 -174(100) . 2_656
O1 Ho3 N13 N14 -179.7(7) 2_656 .
O1 Ho3 N13 N14 -120.0(7) . .
N4 Ho3 N13 N14 26.5(12) . .
N7 Ho3 N13 N14 -53.1(7) . .
N16 Ho3 N13 N14 109.7(7) . .
N23 Ho3 N13 N14 27.9(7) . .
O1 Ho3 N13 Ho1 -8.90(19) 2_656 2_656
O1 Ho3 N13 Ho1 50.8(3) . 2_656
N4 Ho3 N13 Ho1 -162.6(6) . 2_656
N7 Ho3 N13 Ho1 117.7(3) . 2_656
N16 Ho3 N13 Ho1 -79.5(2) . 2_656
N23 Ho3 N13 Ho1 -161.2(3) . 2_656
Ho3 N13 N14 N15 172(28) . .
Ho1 N13 N14 N15 4(29) 2_656 .
O1 Ho3 N16 N17 172.9(8) 2_656 .
O1 Ho3 N16 N17 112.7(7) . .
N4 Ho3 N16 N17 45.3(7) . .
N7 Ho3 N16 N17 -33.2(12) . .
N13 Ho3 N16 N17 -116.4(7) . .
N23 Ho3 N16 N17 -35.0(7) . .
O1 Ho3 N16 Ho2 7.19(19) 2_656 2_656
O1 Ho3 N16 Ho2 -53.0(3) . 2_656
N4 Ho3 N16 Ho2 -120.4(3) . 2_656
N7 Ho3 N16 Ho2 161.1(6) . 2_656
N13 Ho3 N16 Ho2 77.9(3) . 2_656
N23 Ho3 N16 Ho2 159.3(3) . 2_656
Ho3 N16 N17 N18 120(22) . .
Ho2 N16 N17 N18 -78(23) 2_656 .
O1 Ho2 Se1 C1 90.6(3) . .
N16 Ho2 Se1 C1 18.0(3) 2_656 .
N1 Ho2 Se1 C1 164.6(3) . .
N7 Ho2 Se1 C1 149.7(4) . .
N10 Ho2 Se1 C1 -18.4(5) . .
N22 Ho2 Se1 C1 -127.7(3) . .
N21 Ho2 Se1 C1 -62.0(3) . .
O1 Ho2 Se1 Ho1 -22.57(12) . .
N16 Ho2 Se1 Ho1 -95.11(15) 2_656 .
N1 Ho2 Se1 Ho1 51.43(17) . .
N7 Ho2 Se1 Ho1 36.6(2) . .
N10 Ho2 Se1 Ho1 -131.6(4) . .
N22 Ho2 Se1 Ho1 119.14(16) . .
N21 Ho2 Se1 Ho1 -175.16(16) . .
O1 Ho1 Se1 C1 -89.5(3) . .
N13 Ho1 Se1 C1 -17.1(3) 2_656 .
N4 Ho1 Se1 C1 -148.7(3) . .
N12 Ho1 Se1 C1 14.0(5) 2_656 .
N1 Ho1 Se1 C1 -162.9(3) . .
N19 Ho1 Se1 C1 129.0(3) . .
N20 Ho1 Se1 C1 61.4(3) . .
O1 Ho1 Se1 Ho2 22.43(12) . .
N13 Ho1 Se1 Ho2 94.86(15) 2_656 .
N4 Ho1 Se1 Ho2 -36.8(2) . .
N12 Ho1 Se1 Ho2 125.9(4) 2_656 .
N1 Ho1 Se1 Ho2 -50.98(16) . .
N19 Ho1 Se1 Ho2 -119.05(18) . .
N20 Ho1 Se1 Ho2 173.31(16) . .
Ho2 Se1 C1 C2 -140.4(7) . .
Ho1 Se1 C1 C2 -55.5(8) . .
Ho2 Se1 C1 C6 44.0(8) . .
Ho1 Se1 C1 C6 129.0(6) . .
C6 C1 C2 C3 -1.0(15) . .
Se1 C1 C2 C3 -176.7(8) . .
C1 C2 C3 C4 3.4(17) . .
C2 C3 C4 C5 -4.3(18) . .
C3 C4 C5 C6 2.7(17) . .
C4 C5 C6 C1 -0.3(15) . .
C2 C1 C6 C5 -0.6(14) . .
Se1 C1 C6 C5 175.1(7) . .
O1 Ho1 N19 C7 106.7(8) . .
N13 Ho1 N19 C7 -71.9(9) 2_656 .
N4 Ho1 N19 C7 65.6(8) . .
N12 Ho1 N19 C7 -5.2(8) 2_656 .
N1 Ho1 N19 C7 142.1(8) . .
N20 Ho1 N19 C7 -81.6(8) . .
Se1 Ho1 N19 C7 -160.6(8) . .
O1 Ho1 N19 C11 -73.7(8) . .
N13 Ho1 N19 C11 107.6(7) 2_656 .
N4 Ho1 N19 C11 -114.9(7) . .
N12 Ho1 N19 C11 174.3(7) 2_656 .
N1 Ho1 N19 C11 -38.3(7) . .
N20 Ho1 N19 C11 98.0(7) . .
Se1 Ho1 N19 C11 18.9(7) . .
C11 N19 C7 C8 0.6(17) . .
Ho1 N19 C7 C8 -179.8(9) . .
N19 C7 C8 C9 -1(2) . .
C7 C8 C9 C10 1(2) . .
C8 C9 C10 C11 -2(2) . .
C7 N19 C11 C10 -0.7(15) . .
Ho1 N19 C11 C10 179.7(8) . .
C9 C10 C11 N19 1.2(17) . .
O1 Ho1 N20 C16 107.6(7) . .
N13 Ho1 N20 C16 122.9(7) 2_656 .
N4 Ho1 N20 C16 -109.9(6) . .
N12 Ho1 N20 C16 -159.9(7) 2_656 .
N1 Ho1 N20 C16 -8.0(7) . .
N19 Ho1 N20 C16 -62.5(6) . .
Se1 Ho1 N20 C16 40.3(6) . .
O1 Ho1 N20 C12 -75.5(8) . .
N13 Ho1 N20 C12 -60.2(6) 2_656 .
N4 Ho1 N20 C12 66.9(7) . .
N12 Ho1 N20 C12 17.0(6) 2_656 .
N1 Ho1 N20 C12 168.9(6) . .
N19 Ho1 N20 C12 114.3(7) . .
Se1 Ho1 N20 C12 -142.8(6) . .
C16 N20 C12 C13 1.0(13) . .
Ho1 N20 C12 C13 -176.0(7) . .
N20 C12 C13 C14 -0.3(15) . .
C12 C13 C14 C15 -0.2(16) . .
C13 C14 C15 C16 0.0(15) . .
C12 N20 C16 C15 -1.1(13) . .
Ho1 N20 C16 C15 175.9(7) . .
C14 C15 C16 N20 0.7(15) . .
O1 Ho2 N21 C17 -104.5(7) . .
N16 Ho2 N21 C17 -124.1(7) 2_656 .
N1 Ho2 N21 C17 9.7(8) . .
N7 Ho2 N21 C17 110.0(7) . .
N10 Ho2 N21 C17 159.4(7) . .
N22 Ho2 N21 C17 64.6(7) . .
Se1 Ho2 N21 C17 -39.6(6) . .
O1 Ho2 N21 C21 87.2(8) . .
N16 Ho2 N21 C21 67.6(7) 2_656 .
N1 Ho2 N21 C21 -158.6(6) . .
N7 Ho2 N21 C21 -58.3(7) . .
N10 Ho2 N21 C21 -8.9(7) . .
N22 Ho2 N21 C21 -103.7(7) . .
Se1 Ho2 N21 C21 152.1(7) . .
C21 N21 C17 C18 1.5(14) . .
Ho2 N21 C17 C18 -167.4(8) . .
N21 C17 C18 C19 0.1(17) . .
C17 C18 C19 C20 -2.7(18) . .
C18 C19 C20 C21 3.6(18) . .
C17 N21 C21 C20 -0.7(13) . .
Ho2 N21 C21 C20 168.1(7) . .
C19 C20 C21 N21 -2.0(16) . .
O1 Ho2 N22 C26 -104.7(7) . .
N16 Ho2 N22 C26 68.8(9) 2_656 .
N1 Ho2 N22 C26 -141.3(7) . .
N7 Ho2 N22 C26 -63.8(7) . .
N10 Ho2 N22 C26 7.1(7) . .
N21 Ho2 N22 C26 84.2(7) . .
Se1 Ho2 N22 C26 161.3(7) . .
O1 Ho2 N22 C22 79.4(8) . .
N16 Ho2 N22 C22 -107.1(8) 2_656 .
N1 Ho2 N22 C22 42.8(7) . .
N7 Ho2 N22 C22 120.3(7) . .
N10 Ho2 N22 C22 -168.8(7) . .
N21 Ho2 N22 C22 -91.7(7) . .
Se1 Ho2 N22 C22 -14.6(7) . .
C26 N22 C22 C23 -0.8(15) . .
Ho2 N22 C22 C23 175.2(8) . .
N22 C22 C23 C24 3.8(18) . .
C22 C23 C24 C25 -5(2) . .
C23 C24 C25 C26 4(2) . .
C22 N22 C26 C25 -0.9(15) . .
Ho2 N22 C26 C25 -177.1(8) . .
C24 C25 C26 N22 -0.6(18) . .
O1 Ho3 N23 C31 178.4(6) 2_656 .
O1 Ho3 N23 C31 -1.3(8) . .
N4 Ho3 N23 C31 45.3(7) . .
N7 Ho3 N23 C31 -48.9(7) . .
N16 Ho3 N23 C31 130.6(7) . .
N13 Ho3 N23 C31 -134.2(7) . .
O1 Ho3 N23 C27 4.3(8) 2_656 .
O1 Ho3 N23 C27 -175.4(6) . .
N4 Ho3 N23 C27 -128.7(7) . .
N7 Ho3 N23 C27 137.1(7) . .
N16 Ho3 N23 C27 -43.4(6) . .
N13 Ho3 N23 C27 51.7(7) . .
C31 N23 C27 C28 -2.6(14) . .
Ho3 N23 C27 C28 171.8(8) . .
N23 C27 C28 C29 0.8(16) . .
C27 C28 C29 C30 1.4(17) . .
C28 C29 C30 C31 -1.7(17) . .
C27 N23 C31 C30 2.2(13) . .
Ho3 N23 C31 C30 -172.1(7) . .
C29 C30 C31 N23 -0.1(15) . .
C36 N24 C32 C33 6(3) . .
N24 C32 C33 C34 -8(3) . .
C32 C33 C34 C35 6(3) . .
C33 C34 C35 C36 -3(3) . .
C32 N24 C36 C35 -3(3) . .
C34 C35 C36 N24 1(3) . .
C41 N25 C37 C38 7(4) . .
N25 C37 C38 C39 -5(4) . .
C37 C38 C39 C40 1(3) . .
C38 C39 C40 C41 0(3) . .
C37 N25 C41 C40 -6(3) . .
C39 C40 C41 N25 3(4) . .
C46 N26 C42 C43 4(3) . .
N26 C42 C43 C44 8(3) . .
C42 C43 C44 C45 -9(3) . .
C43 C44 C45 C46 -2(4) . .
C44 C45 C46 N26 14(4) . .
C42 N26 C46 C45 -15(3) . .
C51 N27 C47 C48 11(4) . .
N27 C47 C48 C49 -7(4) . .
C47 C48 C49 C50 -1(4) . .
C48 C49 C50 C51 5(4) . .
C49 C50 C51 N27 0(4) . .
C47 N27 C51 C50 -7(4) . .
