#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301410.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_4301410
loop_
_publ_author_name
'Maravanji S. Balakrishna'
'Ramalingam Venkateswaran'
'Joel T. Mague'
_publ_section_title
;
An Acyclic Dimer of Cyclodiphosphazane {tBuHN(tBuNP)2OCH2}2 Containing
Alkoxo and Amido Functionalities: Synthesis, Derivatization, Bi- (PdII,
RhI), and Tetranuclear (PdII, AuI, RhIAuI) Transition Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1406
_journal_paper_doi               10.1021/ic801256h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C26 H60 N6 O2 P4 Se4'
_chemical_formula_sum            'C26 H60 N6 O2 P4 Se4'
_chemical_formula_weight         928.52
_chemical_name_systematic
; 
 1,2-Bis(1,3-di-tert-butyl-4-tert-butylamino-2,4-
diselenoxo-2λ⁵,4λ⁵[1,3,2,4]diazadiphosphetidin-
2-oxy)ethane 
;
_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                106.096(2)
_cell_angle_beta                 95.848(2)
_cell_angle_gamma                95.696(2)
_cell_formula_units_Z            3
_cell_length_a                   9.830(1)
_cell_length_b                   17.953(2)
_cell_length_c                   18.240(2)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.53
_cell_volume                     3049.2(6)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54612
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.081
_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     608
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+1.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                13173
_reflns_number_total             15240
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             4301404
_cod_data_source_file            ic801256h_si_002_2.cif
_cod_data_source_block           msb236
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3049.1(7)
_cod_database_code               4301410
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.94377(2) 0.488855(12) 0.125738(13) 0.02070(5) Uani 1 1 d . . .
Se2 Se 1.27288(3) 0.36213(3) 0.27700(2) 0.02168(8) Uani 0.8562(13) 1 d PD A 1
Se3 Se 1.02372(4) -0.08990(3) 0.05678(2) 0.01862(9) Uani 0.8562(13) 1 d PD A 1
Se2A Se 1.2778(2) 0.33320(16) 0.26489(14) 0.02168(8) Uani 0.1438(13) 1 d PD A 2
Se3A Se 1.0584(2) -0.06154(16) 0.07475(13) 0.01862(9) Uani 0.1438(13) 1 d PD A
2
Se4 Se 0.69856(2) -0.194077(12) 0.185266(11) 0.01826(5) Uani 1 1 d . . .
P1 P 0.95480(5) 0.37070(3) 0.10939(3) 0.01331(10) Uani 1 1 d . A .
P2 P 1.11451(5) 0.31063(3) 0.18532(3) 0.01558(10) Uani 1 1 d D . .
P3 P 0.96228(5) -0.02379(3) 0.16009(3) 0.01574(10) Uani 1 1 d D . .
P4 P 0.79214(5) -0.07793(3) 0.23064(3) 0.01219(10) Uani 1 1 d . A .
O1 O 1.09344(15) 0.21754(9) 0.16167(9) 0.0221(3) Uani 1 1 d D A .
O2 O 1.03149(15) 0.06446(9) 0.18854(9) 0.0240(3) Uani 1 1 d D A .
N1 N 0.95567(17) 0.33515(10) 0.18704(9) 0.0150(3) Uani 1 1 d . A .
N2 N 1.11038(16) 0.33790(9) 0.10490(9) 0.0137(3) Uani 1 1 d . A .
N3 N 0.84717(17) 0.31148(10) 0.03825(10) 0.0177(3) Uani 1 1 d . . .
H3N H 0.8682 0.2619 0.0320 0.021 Uiso 1 1 d R A .
N4 N 0.96652(16) -0.05977(9) 0.23592(9) 0.0130(3) Uani 1 1 d . A .
N5 N 0.79450(16) -0.02241(10) 0.16860(9) 0.0142(3) Uani 1 1 d . A .
N6 N 0.73088(17) -0.03954(10) 0.30990(9) 0.0151(3) Uani 1 1 d . . .
H6N H 0.6700 -0.0699 0.3204 0.018 Uiso 1 1 d R A .
C1 C 0.8626(2) 0.34048(13) 0.24730(12) 0.0195(4) Uani 1 1 d . . .
C2 C 0.8997(3) 0.41853(14) 0.30976(13) 0.0290(5) Uani 1 1 d . A .
H2A H 0.9945 0.4225 0.3345 0.044 Uiso 1 1 calc R . .
H2B H 0.8363 0.4219 0.3483 0.044 Uiso 1 1 calc R . .
H2C H 0.8922 0.4614 0.2866 0.044 Uiso 1 1 calc R . .
C3 C 0.7140(2) 0.33177(15) 0.20915(13) 0.0264(5) Uani 1 1 d . A .
H3A H 0.7026 0.3749 0.1869 0.040 Uiso 1 1 calc R . .
H3B H 0.6511 0.3329 0.2477 0.040 Uiso 1 1 calc R . .
H3C H 0.6928 0.2819 0.1684 0.040 Uiso 1 1 calc R . .
C4 C 0.8825(2) 0.27298(14) 0.28183(13) 0.0252(5) Uani 1 1 d . A .
H4A H 0.8589 0.2231 0.2412 0.038 Uiso 1 1 calc R . .
H4B H 0.8224 0.2746 0.3218 0.038 Uiso 1 1 calc R . .
H4C H 0.9789 0.2781 0.3046 0.038 Uiso 1 1 calc R . .
C5 C 1.2227(2) 0.34939(12) 0.05833(11) 0.0158(4) Uani 1 1 d . . .
C6 C 1.3036(2) 0.27998(12) 0.05031(13) 0.0219(4) Uani 1 1 d . A .
H6A H 1.3531 0.2828 0.1006 0.033 Uiso 1 1 calc R . .
H6B H 1.3699 0.2814 0.0139 0.033 Uiso 1 1 calc R . .
H6C H 1.2397 0.2312 0.0312 0.033 Uiso 1 1 calc R . .
C7 C 1.3147(2) 0.42707(12) 0.09779(13) 0.0219(4) Uani 1 1 d . A .
H7A H 1.2584 0.4700 0.1050 0.033 Uiso 1 1 calc R . .
H7B H 1.3856 0.4350 0.0657 0.033 Uiso 1 1 calc R . .
H7C H 1.3589 0.4259 0.1480 0.033 Uiso 1 1 calc R . .
C8 C 1.1572(2) 0.34962(14) -0.02085(12) 0.0236(5) Uani 1 1 d . A .
H8A H 1.0993 0.2995 -0.0461 0.035 Uiso 1 1 calc R . .
H8B H 1.2298 0.3573 -0.0521 0.035 Uiso 1 1 calc R . .
H8C H 1.1003 0.3922 -0.0153 0.035 Uiso 1 1 calc R . .
C9 C 0.7388(2) 0.32115(14) -0.02119(12) 0.0217(4) Uani 1 1 d . A .
C10 C 0.6357(2) 0.37275(16) 0.01597(14) 0.0299(5) Uani 1 1 d . . .
H10A H 0.6817 0.4264 0.0391 0.045 Uiso 1 1 calc R A .
H10B H 0.5996 0.3527 0.0560 0.045 Uiso 1 1 calc R . .
H10C H 0.5594 0.3722 -0.0233 0.045 Uiso 1 1 calc R . .
C11 C 0.6661(2) 0.23886(15) -0.06140(15) 0.0327(6) Uani 1 1 d . . .
H11A H 0.5965 0.2404 -0.1033 0.049 Uiso 1 1 calc R A .
H11B H 0.6212 0.2181 -0.0243 0.049 Uiso 1 1 calc R . .
H11C H 0.7338 0.2051 -0.0825 0.049 Uiso 1 1 calc R . .
C12 C 0.8038(2) 0.35583(15) -0.07898(13) 0.0263(5) Uani 1 1 d . . .
H12A H 0.8509 0.4086 -0.0524 0.039 Uiso 1 1 calc R A .
H12B H 0.7316 0.3583 -0.1191 0.039 Uiso 1 1 calc R . .
H12C H 0.8706 0.3228 -0.1025 0.039 Uiso 1 1 calc R . .
C13 C 1.1930(2) 0.17536(15) 0.19322(17) 0.0225(5) Uani 0.8562(13) 1 d PD A 1
H13A H 1.1931 0.1866 0.2495 0.027 Uiso 0.8562(13) 1 calc PR A 1
H13B H 1.2870 0.1917 0.1835 0.027 Uiso 0.8562(13) 1 calc PR A 1
C14 C 1.1507(2) 0.08995(15) 0.15415(16) 0.0216(5) Uani 0.8562(13) 1 d PD A 1
H14A H 1.1249 0.0808 0.0982 0.026 Uiso 0.8562(13) 1 calc PR A 1
H14B H 1.2278 0.0602 0.1618 0.026 Uiso 0.8562(13) 1 calc PR A 1
C13A C 1.1632(15) 0.1500(8) 0.1421(9) 0.0225(5) Uani 0.1438(13) 1 d PD A 2
H13C H 1.2595 0.1648 0.1349 0.027 Uiso 0.1438(13) 1 calc PR A 2
H13D H 1.1156 0.1119 0.0939 0.027 Uiso 0.1438(13) 1 calc PR A 2
C14A C 1.1602(13) 0.1163(8) 0.2068(9) 0.0216(5) Uani 0.1438(13) 1 d PD A 2
H14C H 1.2395 0.0871 0.2108 0.026 Uiso 0.1438(13) 1 calc PR A 2
H14D H 1.1627 0.1577 0.2560 0.026 Uiso 0.1438(13) 1 calc PR A 2
C15 C 1.0799(2) -0.09709(12) 0.26748(12) 0.0171(4) Uani 1 1 d . . .
C16 C 1.0770(2) -0.18211(12) 0.22052(13) 0.0235(5) Uani 1 1 d . A .
H16A H 0.9925 -0.2130 0.2257 0.035 Uiso 1 1 calc R . .
H16B H 1.1575 -0.2029 0.2395 0.035 Uiso 1 1 calc R . .
H16C H 1.0790 -0.1850 0.1662 0.035 Uiso 1 1 calc R . .
C17 C 1.0628(3) -0.09167(16) 0.35063(13) 0.0305(5) Uani 1 1 d . A .
H17A H 0.9706 -0.1167 0.3527 0.046 Uiso 1 1 calc R . .
H17B H 1.0740 -0.0366 0.3811 0.046 Uiso 1 1 calc R . .
H17C H 1.1327 -0.1182 0.3717 0.046 Uiso 1 1 calc R . .
C18 C 1.2171(2) -0.05015(13) 0.26479(14) 0.0250(5) Uani 1 1 d . A .
H18A H 1.2930 -0.0703 0.2891 0.038 Uiso 1 1 calc R . .
H18B H 1.2168 0.0050 0.2925 0.038 Uiso 1 1 calc R . .
H18C H 1.2293 -0.0551 0.2111 0.038 Uiso 1 1 calc R . .
C19 C 0.6812(2) -0.00847(12) 0.11407(12) 0.0181(4) Uani 1 1 d . . .
C20 C 0.7321(2) 0.06544(14) 0.09416(14) 0.0271(5) Uani 1 1 d . A .
H20A H 0.7516 0.1095 0.1413 0.041 Uiso 1 1 calc R . .
H20B H 0.6609 0.0763 0.0583 0.041 Uiso 1 1 calc R . .
H20C H 0.8164 0.0581 0.0702 0.041 Uiso 1 1 calc R . .
C21 C 0.6476(2) -0.07788(14) 0.04111(13) 0.0266(5) Uani 1 1 d . A .
H21A H 0.7294 -0.0842 0.0145 0.040 Uiso 1 1 calc R . .
H21B H 0.5719 -0.0683 0.0070 0.040 Uiso 1 1 calc R . .
H21C H 0.6200 -0.1256 0.0551 0.040 Uiso 1 1 calc R . .
C22 C 0.5538(2) 0.00243(16) 0.15477(13) 0.0281(5) Uani 1 1 d . A .
H22A H 0.5283 -0.0437 0.1718 0.042 Uiso 1 1 calc R . .
H22B H 0.4774 0.0090 0.1192 0.042 Uiso 1 1 calc R . .
H22C H 0.5738 0.0490 0.1996 0.042 Uiso 1 1 calc R . .
C23 C 0.7449(2) 0.03907(12) 0.36818(11) 0.0168(4) Uani 1 1 d . A .
C24 C 0.8074(2) 0.03211(13) 0.44602(12) 0.0234(5) Uani 1 1 d . . .
H24A H 0.7504 -0.0088 0.4596 0.035 Uiso 1 1 calc R A .
H24B H 0.8105 0.0822 0.4856 0.035 Uiso 1 1 calc R . .
H24C H 0.9011 0.0185 0.4427 0.035 Uiso 1 1 calc R . .
C25 C 0.6006(2) 0.06204(13) 0.37531(13) 0.0229(4) Uani 1 1 d . . .
H25A H 0.5592 0.0666 0.3258 0.034 Uiso 1 1 calc R A .
H25B H 0.6065 0.1124 0.4149 0.034 Uiso 1 1 calc R . .
H25C H 0.5434 0.0219 0.3898 0.034 Uiso 1 1 calc R . .
C26 C 0.8354(2) 0.09978(13) 0.34436(13) 0.0247(5) Uani 1 1 d . . .
H26A H 0.9277 0.0842 0.3402 0.037 Uiso 1 1 calc R A .
H26B H 0.8423 0.1507 0.3831 0.037 Uiso 1 1 calc R . .
H26C H 0.7945 0.1036 0.2944 0.037 Uiso 1 1 calc R . .
Se5 Se 0.47497(2) 0.850102(11) 0.389419(12) 0.01681(5) Uani 1 1 d . . .
Se6 Se 0.41734(2) 0.715391(13) 0.597658(13) 0.02361(5) Uani 1 1 d . . .
P5 P 0.52046(5) 0.73764(3) 0.38726(3) 0.01182(9) Uani 1 1 d . . .
P6 P 0.49164(5) 0.67629(3) 0.49321(3) 0.01397(10) Uani 1 1 d . . .
O3 O 0.53773(15) 0.59187(8) 0.48035(8) 0.0203(3) Uani 1 1 d . . .
N7 N 0.61784(16) 0.72851(9) 0.46616(9) 0.0128(3) Uani 1 1 d . . .
N8 N 0.40071(16) 0.67670(9) 0.41033(10) 0.0141(3) Uani 1 1 d . . .
N9 N 0.57473(17) 0.69789(10) 0.30610(9) 0.0159(3) Uani 1 1 d . . .
H9N H 0.5857 0.7320 0.2801 0.019 Uiso 1 1 d R . .
C27 C 0.7509(2) 0.77400(12) 0.51094(12) 0.0177(4) Uani 1 1 d . . .
C28 C 0.7227(3) 0.84248(15) 0.57663(14) 0.0333(6) Uani 1 1 d . . .
H28A H 0.6687 0.8766 0.5554 0.050 Uiso 1 1 calc R . .
H28B H 0.8104 0.8724 0.6047 0.050 Uiso 1 1 calc R . .
H28C H 0.6708 0.8224 0.6118 0.050 Uiso 1 1 calc R . .
C29 C 0.8299(2) 0.71814(15) 0.54155(15) 0.0305(5) Uani 1 1 d . . .
H29A H 0.7775 0.6989 0.5770 0.046 Uiso 1 1 calc R . .
H29B H 0.9199 0.7455 0.5689 0.046 Uiso 1 1 calc R . .
H29C H 0.8435 0.6739 0.4985 0.046 Uiso 1 1 calc R . .
C30 C 0.8323(2) 0.80678(12) 0.45751(12) 0.0197(4) Uani 1 1 d . . .
H30A H 0.8485 0.7638 0.4141 0.029 Uiso 1 1 calc R . .
H30B H 0.9210 0.8350 0.4859 0.029 Uiso 1 1 calc R . .
H30C H 0.7798 0.8427 0.4382 0.029 Uiso 1 1 calc R . .
C31 C 0.2491(2) 0.65616(12) 0.38266(13) 0.0216(4) Uani 1 1 d . . .
C32 C 0.2012(2) 0.58001(13) 0.40002(16) 0.0304(5) Uani 1 1 d . . .
H32A H 0.2510 0.5385 0.3727 0.046 Uiso 1 1 calc R . .
H32B H 0.1019 0.5653 0.3830 0.046 Uiso 1 1 calc R . .
H32C H 0.2199 0.5874 0.4556 0.046 Uiso 1 1 calc R . .
C33 C 0.1713(2) 0.72111(14) 0.42449(16) 0.0306(5) Uani 1 1 d . . .
H33A H 0.1845 0.7266 0.4798 0.046 Uiso 1 1 calc R . .
H33B H 0.0727 0.7079 0.4047 0.046 Uiso 1 1 calc R . .
H33C H 0.2066 0.7705 0.4158 0.046 Uiso 1 1 calc R . .
C34 C 0.2264(2) 0.64489(15) 0.29607(14) 0.0302(5) Uani 1 1 d . . .
H34A H 0.2615 0.6934 0.2855 0.045 Uiso 1 1 calc R . .
H34B H 0.1276 0.6316 0.2771 0.045 Uiso 1 1 calc R . .
H34C H 0.2757 0.6025 0.2699 0.045 Uiso 1 1 calc R . .
C35 C 0.6273(2) 0.62198(12) 0.26989(11) 0.0177(4) Uani 1 1 d . . .
C36 C 0.7848(2) 0.63468(14) 0.28445(15) 0.0317(6) Uani 1 1 d . . .
H36A H 0.8195 0.6809 0.2698 0.048 Uiso 1 1 calc R . .
H36B H 0.8204 0.5887 0.2537 0.048 Uiso 1 1 calc R . .
H36C H 0.8157 0.6426 0.3392 0.048 Uiso 1 1 calc R . .
C37 C 0.5789(2) 0.60108(13) 0.18394(12) 0.0238(5) Uani 1 1 d . . .
H37A H 0.4778 0.5933 0.1748 0.036 Uiso 1 1 calc R . .
H37B H 0.6136 0.5528 0.1575 0.036 Uiso 1 1 calc R . .
H37C H 0.6142 0.6436 0.1641 0.036 Uiso 1 1 calc R . .
C38 C 0.5725(3) 0.55636(13) 0.30116(14) 0.0290(5) Uani 1 1 d . . .
H38A H 0.6077 0.5689 0.3560 0.043 Uiso 1 1 calc R . .
H38B H 0.6030 0.5074 0.2731 0.043 Uiso 1 1 calc R . .
H38C H 0.4714 0.5505 0.2945 0.043 Uiso 1 1 calc R . .
C39 C 0.5109(3) 0.54007(13) 0.52627(13) 0.0292(5) Uani 1 1 d . . .
H39A H 0.4279 0.5515 0.5516 0.035 Uiso 1 1 calc R . .
H39B H 0.5903 0.5464 0.5666 0.035 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'
P P 0.1023 0.0942 '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'
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
N3 P1 N2 107.44(9) . . ?
N3 P1 N1 108.68(9) . . ?
N2 P1 N1 82.71(8) . . ?
N3 P1 Se1 115.31(6) . . ?
N2 P1 Se1 119.28(6) . . ?
N1 P1 Se1 118.81(6) . . ?
O1 P2 N1 104.79(8) . . ?
O1 P2 N2 108.16(8) . . ?
N1 P2 N2 84.79(8) . . ?
O1 P2 Se2A 99.85(10) . . ?
N1 P2 Se2A 132.93(10) . . ?
N2 P2 Se2A 124.26(9) . . ?
O1 P2 Se2 113.32(6) . . ?
N1 P2 Se2 121.93(7) . . ?
N2 P2 Se2 119.94(6) . . ?
O2 P3 N5 106.22(8) . . ?
O2 P3 N4 108.73(8) . . ?
N5 P3 N4 84.41(8) . . ?
O2 P3 Se3A 99.61(11) . . ?
N5 P3 Se3A 132.89(10) . . ?
N4 P3 Se3A 123.39(8) . . ?
O2 P3 Se3 114.13(7) . . ?
N5 P3 Se3 120.16(6) . . ?
N4 P3 Se3 119.20(6) . . ?
N6 P4 N4 114.89(8) . . ?
N6 P4 N5 114.83(9) . . ?
N4 P4 N5 82.89(8) . . ?
N6 P4 Se4 108.21(6) . . ?
N4 P4 Se4 117.92(6) . . ?
N5 P4 Se4 116.60(6) . . ?
C13A O1 P2 143.9(6) . . ?
C13 O1 P2 120.83(15) . . ?
C14A O2 P3 145.2(6) . . ?
C14 O2 P3 120.16(15) . . ?
C1 N1 P2 130.27(13) . . ?
C1 N1 P1 132.51(13) . . ?
P2 N1 P1 95.88(9) . . ?
C5 N2 P2 130.31(13) . . ?
C5 N2 P1 131.57(13) . . ?
P2 N2 P1 96.24(8) . . ?
C9 N3 P1 135.33(15) . . ?
C9 N3 H3N 116.1 . . ?
P1 N3 H3N 108.2 . . ?
C15 N4 P3 127.92(13) . . ?
C15 N4 P4 131.16(13) . . ?
P3 N4 P4 94.96(8) . . ?
C19 N5 P3 128.87(13) . . ?
C19 N5 P4 131.18(13) . . ?
P3 N5 P4 95.06(8) . . ?
C23 N6 P4 137.01(14) . . ?
C23 N6 H6N 108.9 . . ?
P4 N6 H6N 113.9 . . ?
N1 C1 C2 110.21(17) . . ?
N1 C1 C3 108.50(17) . . ?
C2 C1 C3 110.66(19) . . ?
N1 C1 C4 107.21(16) . . ?
C2 C1 C4 110.05(19) . . ?
C3 C1 C4 110.14(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.49(16) . . ?
N2 C5 C6 107.00(16) . . ?
C8 C5 C6 109.57(17) . . ?
N2 C5 C7 110.19(16) . . ?
C8 C5 C7 109.83(17) . . ?
C6 C5 C7 111.68(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C11 104.96(18) . . ?
N3 C9 C10 111.28(18) . . ?
C11 C9 C10 109.77(19) . . ?
N3 C9 C12 110.99(17) . . ?
C11 C9 C12 110.15(19) . . ?
C10 C9 C12 109.61(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 107.35(19) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C14 C13 107.5(2) . . ?
O2 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
O2 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O1 C13A C14A 106.1(11) . . ?
O1 C13A H13C 110.5 . . ?
C14A C13A H13C 110.5 . . ?
O1 C13A H13D 110.5 . . ?
C14A C13A H13D 110.5 . . ?
H13C C13A H13D 108.7 . . ?
O2 C14A C13A 104.4(11) . . ?
O2 C14A H14C 110.9 . . ?
C13A C14A H14C 110.9 . . ?
O2 C14A H14D 110.9 . . ?
C13A C14A H14D 110.9 . . ?
H14C C14A H14D 108.9 . . ?
N4 C15 C17 107.89(16) . . ?
N4 C15 C16 111.72(16) . . ?
C17 C15 C16 110.53(18) . . ?
N4 C15 C18 107.47(16) . . ?
C17 C15 C18 109.61(19) . . ?
C16 C15 C18 109.54(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C22 108.30(16) . . ?
N5 C19 C20 107.05(16) . . ?
C22 C19 C20 110.72(19) . . ?
N5 C19 C21 110.71(16) . . ?
C22 C19 C21 109.66(19) . . ?
C20 C19 C21 110.36(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C26 111.05(16) . . ?
N6 C23 C25 107.78(16) . . ?
C26 C23 C25 110.60(18) . . ?
N6 C23 C24 108.53(16) . . ?
C26 C23 C24 110.29(18) . . ?
C25 C23 C24 108.51(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 P5 N8 112.75(9) . . ?
N9 P5 N7 114.44(8) . . ?
N8 P5 N7 83.42(8) . . ?
N9 P5 Se5 108.97(6) . . ?
N8 P5 Se5 118.18(6) . . ?
N7 P5 Se5 117.36(6) . . ?
O3 P6 N7 105.09(8) . . ?
O3 P6 N8 107.09(8) . . ?
N7 P6 N8 84.57(8) . . ?
O3 P6 Se6 112.19(6) . . ?
N7 P6 Se6 122.79(6) . . ?
N8 P6 Se6 121.30(6) . . ?
C39 O3 P6 126.07(14) . . ?
C27 N7 P6 130.30(13) . . ?
C27 N7 P5 131.13(13) . . ?
P6 N7 P5 95.54(8) . . ?
C31 N8 P6 130.45(14) . . ?
C31 N8 P5 130.14(14) . . ?
P6 N8 P5 95.87(8) . . ?
C35 N9 P5 135.94(14) . . ?
C35 N9 H9N 113.0 . . ?
P5 N9 H9N 110.4 . . ?
N7 C27 C29 107.47(17) . . ?
N7 C27 C30 108.94(16) . . ?
C29 C27 C30 110.52(18) . . ?
N7 C27 C28 110.30(17) . . ?
C29 C27 C28 111.18(19) . . ?
C30 C27 C28 108.41(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 C34 108.50(18) . . ?
N8 C31 C33 110.13(17) . . ?
C34 C31 C33 110.41(19) . . ?
N8 C31 C32 107.60(17) . . ?
C34 C31 C32 110.28(19) . . ?
C33 C31 C32 109.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 C38 112.37(17) . . ?
N9 C35 C37 106.37(16) . . ?
C38 C35 C37 109.79(18) . . ?
N9 C35 C36 108.86(17) . . ?
C38 C35 C36 109.68(19) . . ?
C37 C35 C36 109.70(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C39 106.9(2) . 2_666 ?
O3 C39 H39A 110.3 . . ?
C39 C39 H39A 110.3 2_666 . ?
O3 C39 H39B 110.3 . . ?
C39 C39 H39B 110.3 2_666 . ?
H39A C39 H39B 108.6 . . ?
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 P1 2.0740(6) . ?
Se2 P2 2.0979(6) . ?
Se3 P3 2.1114(7) . ?
Se2A P2 1.979(2) . ?
Se3A P3 1.902(2) . ?
Se4 P4 2.0943(6) . ?
P1 N3 1.6326(17) . ?
P1 N2 1.6942(16) . ?
P1 N1 1.7070(17) . ?
P2 O1 1.5922(15) . ?
P2 N1 1.6648(17) . ?
P2 N2 1.6682(17) . ?
P3 O2 1.5813(16) . ?
P3 N5 1.6743(17) . ?
P3 N4 1.6796(16) . ?
P4 N6 1.6233(17) . ?
P4 N4 1.7006(16) . ?
P4 N5 1.7032(16) . ?
O1 C13A 1.429(12) . ?
O1 C13 1.462(3) . ?
O2 C14A 1.445(12) . ?
O2 C14 1.476(3) . ?
N1 C1 1.489(3) . ?
N2 C5 1.492(2) . ?
N3 C9 1.499(2) . ?
N3 H3N 0.9129 . ?
N4 C15 1.501(2) . ?
N5 C19 1.503(2) . ?
N6 C23 1.497(3) . ?
N6 H6N 0.8415 . ?
C1 C2 1.524(3) . ?
C1 C3 1.527(3) . ?
C1 C4 1.532(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.521(3) . ?
C5 C6 1.525(3) . ?
C5 C7 1.530(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.521(3) . ?
C9 C10 1.524(3) . ?
C9 C12 1.526(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.497(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13A C14A 1.469(15) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15 C17 1.520(3) . ?
C15 C16 1.525(3) . ?
C15 C18 1.530(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.521(3) . ?
C19 C20 1.522(3) . ?
C19 C21 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.522(3) . ?
C23 C25 1.524(3) . ?
C23 C24 1.531(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Se5 P5 2.1017(6) . ?
Se6 P6 2.0735(6) . ?
P5 N9 1.6236(17) . ?
P5 N8 1.6911(17) . ?
P5 N7 1.7016(16) . ?
P5 P6 2.5015(7) . ?
P6 O3 1.5867(15) . ?
P6 N7 1.6767(17) . ?
P6 N8 1.6783(17) . ?
O3 C39 1.437(3) . ?
N7 C27 1.499(2) . ?
N8 C31 1.498(2) . ?
N9 C35 1.507(2) . ?
N9 H9N 0.8773 . ?
C27 C29 1.516(3) . ?
C27 C30 1.523(3) . ?
C27 C28 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.525(3) . ?
C31 C33 1.527(3) . ?
C31 C32 1.528(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.521(3) . ?
C35 C37 1.520(3) . ?
C35 C36 1.528(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C39 1.472(4) 2_666 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
