#------------------------------------------------------------------------------
#$Date: 2022-04-09 01:06:08 +0200 (Sat 09 de Apr de 2022) $
#$Revision: 274442 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709960.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_7709960
loop_
_publ_author_name
'Mondal, Dipanjan'
'Sardar, Gopa'
'Kabra, Dinesh'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 2,2’-Bipyridine derived doubly BN fused
 bisphosphine-chalcogenides, [C5H3N(BF2){NCH2P(E)Ph2}]2 (E = O, S, Se):
 Tuning of structural features and photophysical studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00287F
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H32 N4 P2 Se2'
_chemical_formula_sum            'C36 H32 N4 P2 Se2'
_chemical_formula_weight         740.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-27
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.871(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4030(6)
_cell_length_b                   18.0437(4)
_cell_length_c                   20.5579(5)
_cell_measurement_reflns_used    43810
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0470
_cell_measurement_theta_min      1.6770
_cell_volume                     6690.4(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  49.00   0.50    8.00    --  -20.00   0.00-108.00  280
  2  ω    -45.00 -14.00   0.50    8.00    --  -20.00  72.00-180.00   62
  3  ω   -110.00  -9.50   0.50    8.00    --  -20.00   0.00-180.00  201
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  360
  5  ω    -32.00   2.50   0.50    8.00    --  -20.00 -72.00 108.00   69
  6  ω   -110.00 -61.00   0.50    8.00    --  -20.00   0.00  36.00   98
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304470000
_diffrn_orient_matrix_UB_12      0.0232475000
_diffrn_orient_matrix_UB_13      0.0219687000
_diffrn_orient_matrix_UB_21      -0.0084701000
_diffrn_orient_matrix_UB_22      -0.0035757000
_diffrn_orient_matrix_UB_23      0.0295988000
_diffrn_orient_matrix_UB_31      0.0234141000
_diffrn_orient_matrix_UB_32      -0.0315088000
_diffrn_orient_matrix_UB_33      0.0128229000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68419
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.619
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 8101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         22821
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+4.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                20483
_reflns_number_total             22821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00287f2.cif
_cod_data_source_block           comp_4
_cod_database_code               7709960
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C36H28N4P2Se2
_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.
;
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.470
_reflns_odcompleteness_completeness 89.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C11(H11C,H11D), C119(H11A,H11B), C83(H83A,H83B), C60(H60A,
 H60B), C47(H47A,H47B), C24(H24A,H24B), C132(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N4(H4), N14(H14), N3(H3), N6(H6), N10(H10), N16(H16), N8(H8),
 C3(H3A), C80(H80), C41(H41), C39(H39), C5(H5), C131(H131), C53(H53), C69(H69),
 C36(H36), C111(H111), C72(H72), C118(H118), C40(H40), C21(H21), C82(H82),
 C46(H46), C92(H92), C59(H59), C98(H98), C35(H35), C44(H44), C45(H45), C70(H70),
  C71(H71), C130(H130), C134(H134), C75(H75), C117(H117), C8(H8A), C68(H68),
 C81(H81), C10(H10A), C22(H22), C34(H34), C104(H104), C121(H121), C108(H108),
 C4(H4A), C15(H15), C23(H23), C77(H77), C9(H9), C20(H20), C32(H32), C107(H107),
 C76(H76), C112(H112), C99(H99), C87(H87), C116(H116), C113(H113), C88(H88),
 C52(H52), C19(H19), C89(H89), C100(H100), C57(H57), C123(H123), C51(H51),
 C102(H102), C49(H49), C26(H26), C66(H66), C86(H86), C50(H50), C125(H125),
 C91(H91), C127(H127), C13(H13), C55(H55), C136(H136), C85(H85), C122(H122),
 C58(H58), C135(H135), C106(H106), C28(H28), C105(H105), C129(H129), C101(H101),
  C95(H95), C141(H141), C124(H124), C17(H17), C33(H33), C30(H30), C64(H64),
 C138(H138), C144(H144), C65(H65), C27(H27), C140(H140), C62(H62), C128(H128),
 C93(H93), C94(H94), C137(H137), C63(H63), C14(H14A), C56(H56), C16(H16A),
 C29(H29), C143(H143), C142(H142)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.601
_oxdiff_exptl_absorpt_empirical_full_min 0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
Se5 Se -0.10416(4) 0.38538(4) -0.15703(4) 0.02867(17) Uani 1 1 d . . . . .
Se6 Se 0.32147(4) 0.05595(4) 0.24433(4) 0.03286(18) Uani 1 1 d . . . . .
Se4 Se 0.66580(4) 0.09788(4) 0.09944(4) 0.03354(18) Uani 1 1 d . . . . .
Se8 Se 0.15447(4) 0.08436(4) 0.60409(4) 0.03465(19) Uani 1 1 d . . . . .
Se3 Se 0.25582(4) 0.41158(5) -0.32269(4) 0.0377(2) Uani 1 1 d . . . . .
Se1 Se -0.60177(4) 0.41446(4) -0.66981(4) 0.03477(18) Uani 1 1 d . . . . .
Se7 Se -0.23893(4) 0.42721(5) 0.16972(4) 0.0429(2) Uani 1 1 d . . . . .
Se2 Se -0.16849(5) 0.09149(5) -0.26317(4) 0.0468(2) Uani 1 1 d . . . . .
P5 P -0.01185(9) 0.44566(9) -0.14770(8) 0.0188(3) Uani 1 1 d . . . . .
P6 P 0.29990(9) 0.01563(9) 0.13999(9) 0.0198(3) Uani 1 1 d . . . . .
P3 P 0.35766(9) 0.46166(9) -0.29823(9) 0.0216(4) Uani 1 1 d . . . . .
P7 P -0.13207(9) 0.46663(9) 0.19771(9) 0.0212(4) Uani 1 1 d . . . . .
P4 P 0.64479(9) 0.03546(9) 0.00521(9) 0.0222(4) Uani 1 1 d . . . . .
P1 P -0.50226(9) 0.46734(9) -0.65004(9) 0.0222(4) Uani 1 1 d . . . . .
P8 P 0.14961(9) 0.03309(10) 0.51022(9) 0.0228(4) Uani 1 1 d . . . . .
P2 P -0.20040(9) 0.03749(9) -0.36399(9) 0.0249(4) Uani 1 1 d . . . . .
N12 N 0.1838(3) 0.1058(3) 0.0657(3) 0.0222(12) Uani 1 1 d . . . . .
H12 H 0.2187 0.1387 0.0898 0.027 Uiso 1 1 calc R . . . .
N11 N 0.0244(3) 0.2289(3) -0.0294(3) 0.0225(12) Uani 1 1 d . . . . .
N1 N -0.3033(3) 0.2621(3) -0.3808(3) 0.0238(12) Uani 1 1 d . . . . .
N4 N -0.3197(3) 0.1247(3) -0.4345(3) 0.0226(12) Uani 1 1 d . . . . .
H4 H -0.2865 0.1577 -0.4072 0.027 Uiso 1 1 calc R . . . .
N14 N -0.0624(3) 0.3764(3) 0.3145(3) 0.0248(12) Uani 1 1 d . . . . .
H14 H -0.0895 0.3439 0.2807 0.030 Uiso 1 1 calc R . . . .
N3 N -0.4233(3) 0.3835(3) -0.5324(3) 0.0219(12) Uani 1 1 d . . . . .
H3 H -0.4515 0.3500 -0.5644 0.026 Uiso 1 1 calc R . . . .
N7 N 0.3719(3) 0.2365(3) -0.1968(3) 0.0253(13) Uani 1 1 d . . . . .
N6 N 0.4313(3) 0.3729(3) -0.1807(3) 0.0236(12) Uani 1 1 d . . . . .
H6 H 0.4067 0.3393 -0.2144 0.028 Uiso 1 1 calc R . . . .
N15 N -0.1125(3) 0.2374(3) 0.2897(3) 0.0274(13) Uani 1 1 d . . . . .
N9 N 0.2090(3) 0.2444(3) 0.1166(3) 0.0259(13) Uani 1 1 d . . . . .
N10 N 0.0804(3) 0.3619(3) -0.0341(3) 0.0206(12) Uani 1 1 d . . . . .
H10 H 0.0522 0.3278 -0.0652 0.025 Uiso 1 1 calc R . . . .
N16 N 0.0370(3) 0.1173(3) 0.4177(3) 0.0245(12) Uani 1 1 d . . . . .
H16 H 0.0682 0.1509 0.4467 0.029 Uiso 1 1 calc R . . . .
N8 N 0.5258(3) 0.1177(3) -0.0750(3) 0.0240(12) Uani 1 1 d . . . . .
H8 H 0.5579 0.1517 -0.0481 0.029 Uiso 1 1 calc R . . . .
N2 N -0.4772(3) 0.2468(3) -0.5436(3) 0.0269(13) Uani 1 1 d . . . . .
N5 N 0.5282(3) 0.2537(3) -0.0200(3) 0.0224(12) Uani 1 1 d . . . . .
N13 N 0.0409(3) 0.2525(3) 0.4702(3) 0.0291(14) Uani 1 1 d . . . . .
C79 C 0.1123(3) 0.1291(3) 0.0225(3) 0.0173(13) Uani 1 1 d . . . . .
C120 C -0.1267(4) 0.5664(3) 0.1883(3) 0.0221(14) Uani 1 1 d . . . . .
C3 C -0.3222(3) 0.4112(4) -0.4124(3) 0.0222(14) Uani 1 1 d . . . . .
H3A H -0.3291 0.4628 -0.4224 0.027 Uiso 1 1 calc R . . . .
C80 C 0.0551(3) 0.0789(3) -0.0174(3) 0.0210(14) Uani 1 1 d . . . . .
H80 H 0.0651 0.0272 -0.0141 0.025 Uiso 1 1 calc R . . . .
C41 C 0.5701(4) 0.3037(4) 0.0305(3) 0.0273(16) Uani 1 1 d . . . . .
H41 H 0.6041 0.2872 0.0786 0.033 Uiso 1 1 calc R . . . .
C96 C 0.2026(3) 0.0284(3) 0.0723(3) 0.0202(13) Uani 1 1 d . . . . .
H96A H 0.1942 0.0090 0.0239 0.024 Uiso 1 1 calc R . . . .
H96B H 0.1705 0.0005 0.0877 0.024 Uiso 1 1 calc R . . . .
C39 C 0.5200(4) 0.4022(3) -0.0549(3) 0.0229(14) Uani 1 1 d . . . . .
H39 H 0.5183 0.4534 -0.0663 0.028 Uiso 1 1 calc R . . . .
C103 C 0.3119(3) -0.0832(4) 0.1358(3) 0.0225(14) Uani 1 1 d . . . . .
C115 C -0.0284(4) 0.1394(3) 0.3602(3) 0.0238(14) Uani 1 1 d . . . . .
C67 C 0.6959(3) 0.0649(3) -0.0421(3) 0.0210(14) Uani 1 1 d . . . . .
C73 C 0.1489(3) 0.2656(3) 0.0555(3) 0.0204(14) Uani 1 1 d . . . . .
C5 C -0.2572(4) 0.3116(4) -0.3333(3) 0.0273(15) Uani 1 1 d . . . . .
H5 H -0.2173 0.2946 -0.2885 0.033 Uiso 1 1 calc R . . . .
C131 C -0.0137(4) 0.4262(4) 0.1705(4) 0.0337(17) Uani 1 1 d . . . . .
H131 H 0.0184 0.4499 0.2156 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4761(4) 0.4340(4) -0.3291(4) 0.0268(15) Uani 1 1 d . . . . .
H53 H 0.5071 0.4559 -0.2827 0.032 Uiso 1 1 calc R . . . .
C11 C -0.4347(3) 0.4606(3) -0.5529(3) 0.0215(14) Uani 1 1 d . . . . .
H11C H -0.3873 0.4835 -0.5445 0.026 Uiso 1 1 calc R . . . .
H11D H -0.4531 0.4872 -0.5226 0.026 Uiso 1 1 calc R . . . .
C119 C -0.0681(4) 0.4532(3) 0.2946(3) 0.0227(14) Uani 1 1 d . . . . .
H11A H -0.0185 0.4720 0.3051 0.027 Uiso 1 1 calc R . . . .
H11B H -0.0853 0.4819 0.3247 0.027 Uiso 1 1 calc R . . . .
C69 C 0.7153(4) 0.0711(3) -0.1496(4) 0.0304(17) Uani 1 1 d . . . . .
H69 H 0.6982 0.0623 -0.2006 0.036 Uiso 1 1 calc R . . . .
C36 C -0.1776(4) 0.0590(4) -0.4877(4) 0.0307(16) Uani 1 1 d . . . . .
H36 H -0.2242 0.0357 -0.5157 0.037 Uiso 1 1 calc R . . . .
C111 C 0.0260(4) 0.4027(3) 0.4405(3) 0.0272(15) Uani 1 1 d . . . . .
H111 H 0.0211 0.4544 0.4310 0.033 Uiso 1 1 calc R . . . .
C84 C -0.0273(4) 0.5437(3) -0.1632(3) 0.0235(14) Uani 1 1 d . . . . .
C83 C 0.0649(4) 0.4396(3) -0.0540(3) 0.0228(14) Uani 1 1 d . . . . .
H83A H 0.1094 0.4641 -0.0515 0.027 Uiso 1 1 calc R . . . .
H83B H 0.0514 0.4651 -0.0193 0.027 Uiso 1 1 calc R . . . .
C60 C 0.5469(3) 0.0406(3) -0.0618(3) 0.0223(14) Uani 1 1 d . . . . .
H60A H 0.5385 0.0164 -0.1083 0.027 Uiso 1 1 calc R . . . .
H60B H 0.5167 0.0147 -0.0428 0.027 Uiso 1 1 calc R . . . .
C43 C 0.4568(3) 0.1395(3) -0.1283(3) 0.0203(14) Uani 1 1 d . . . . .
C72 C 0.7659(4) 0.0966(4) -0.0020(4) 0.0303(16) Uani 1 1 d . . . . .
H72 H 0.7841 0.1053 0.0491 0.036 Uiso 1 1 calc R . . . .
C118 C -0.1560(4) 0.1873(4) 0.2404(4) 0.0335(18) Uani 1 1 d . . . . .
H118 H -0.1988 0.2038 0.1978 0.040 Uiso 1 1 calc R . . . .
C31 C -0.1510(4) 0.0708(3) -0.4129(4) 0.0254(15) Uani 1 1 d . . . . .
C74 C 0.1377(3) 0.3406(3) 0.0316(3) 0.0223(14) Uani 1 1 d . . . . .
C38 C 0.4755(3) 0.3514(3) -0.1099(3) 0.0204(14) Uani 1 1 d . . . . .
C2 C -0.3701(3) 0.3608(3) -0.4649(3) 0.0204(14) Uani 1 1 d . . . . .
C47 C 0.4245(4) 0.4498(3) -0.2012(3) 0.0225(14) Uani 1 1 d . . . . .
H47A H 0.4734 0.4691 -0.1923 0.027 Uiso 1 1 calc R . . . .
H47B H 0.4081 0.4786 -0.1704 0.027 Uiso 1 1 calc R . . . .
C42 C 0.4357(3) 0.2151(3) -0.1389(3) 0.0196(13) Uani 1 1 d . . . . .
C40 C 0.5654(4) 0.3779(4) 0.0149(4) 0.0272(15) Uani 1 1 d . . . . .
H40 H 0.5937 0.4125 0.0525 0.033 Uiso 1 1 calc R . . . .
C21 C -0.3918(5) 0.3791(4) -0.7841(4) 0.0369(18) Uani 1 1 d . . . . .
H21 H -0.3697 0.3628 -0.8133 0.044 Uiso 1 1 calc R . . . .
C97 C 0.3541(4) 0.0602(3) 0.1018(4) 0.0249(15) Uani 1 1 d . . . . .
C82 C -0.0288(4) 0.1801(4) -0.0661(4) 0.0253(15) Uani 1 1 d . . . . .
H82 H -0.0776 0.1976 -0.0967 0.030 Uiso 1 1 calc R . . . .
C54 C 0.3536(4) 0.5622(4) -0.3087(3) 0.0269(15) Uani 1 1 d . . . . .
C24 C -0.2990(3) 0.0469(4) -0.4266(4) 0.0261(15) Uani 1 1 d . . . . .
H24A H -0.3104 0.0259 -0.4752 0.031 Uiso 1 1 calc R . . . .
H24B H -0.3279 0.0191 -0.4071 0.031 Uiso 1 1 calc R . . . .
C133 C 0.1672(3) -0.0657(4) 0.5191(4) 0.0260(15) Uani 1 1 d . . . . .
C46 C 0.3254(4) 0.1858(4) -0.2427(4) 0.0298(16) Uani 1 1 d . . . . .
H46 H 0.2809 0.2020 -0.2836 0.036 Uiso 1 1 calc R . . . .
C92 C 0.1245(5) 0.4061(4) -0.2398(5) 0.050(2) Uani 1 1 d . . . . .
H92 H 0.1747 0.4149 -0.2280 0.060 Uiso 1 1 calc R . . . .
C114 C -0.0503(3) 0.2156(4) 0.3491(3) 0.0215(14) Uani 1 1 d . . . . .
C78 C 0.0935(3) 0.2060(3) 0.0146(3) 0.0167(13) Uani 1 1 d . . . . .
C59 C 0.3977(4) 0.5999(4) -0.3315(4) 0.0384(18) Uani 1 1 d . . . . .
H59 H 0.4305 0.5731 -0.3437 0.046 Uiso 1 1 calc R . . . .
C98 C 0.3317(4) 0.0604(4) 0.0271(4) 0.0306(16) Uani 1 1 d . . . . .
H98 H 0.2857 0.0387 -0.0061 0.037 Uiso 1 1 calc R . . . .
C35 C -0.1358(5) 0.0815(4) -0.5213(4) 0.0402(19) Uani 1 1 d . . . . .
H35 H -0.1539 0.0732 -0.5725 0.048 Uiso 1 1 calc R . . . .
C44 C 0.4059(3) 0.0874(4) -0.1752(3) 0.0258(14) Uani 1 1 d . . . . .
H44 H 0.4166 0.0360 -0.1678 0.031 Uiso 1 1 calc R . . . .
C48 C 0.4001(4) 0.4260(3) -0.3520(3) 0.0239(14) Uani 1 1 d . . . . .
C37 C 0.4818(3) 0.2754(3) -0.0889(3) 0.0201(14) Uani 1 1 d . . . . .
C132 C 0.0559(4) 0.0400(3) 0.4320(3) 0.0240(14) Uani 1 1 d . . . . .
H13A H 0.0546 0.0163 0.3879 0.029 Uiso 1 1 calc R . . . .
H13B H 0.0198 0.0144 0.4437 0.029 Uiso 1 1 calc R . . . .
C45 C 0.3396(4) 0.1117(4) -0.2328(3) 0.0286(16) Uani 1 1 d . . . . .
H45 H 0.3044 0.0770 -0.2651 0.034 Uiso 1 1 calc R . . . .
C70 C 0.7839(4) 0.1027(4) -0.1076(4) 0.0355(17) Uani 1 1 d . . . . .
H70 H 0.8139 0.1157 -0.1299 0.043 Uiso 1 1 calc R . . . .
C71 C 0.8095(4) 0.1156(4) -0.0342(4) 0.0387(18) Uani 1 1 d . . . . .
H71 H 0.8568 0.1375 -0.0057 0.046 Uiso 1 1 calc R . . . .
C110 C -0.0166(4) 0.3522(3) 0.3838(3) 0.0232(14) Uani 1 1 d . . . . .
C130 C 0.0141(5) 0.3947(4) 0.1270(5) 0.044(2) Uani 1 1 d . . . . .
H130 H 0.0658 0.3975 0.1424 0.053 Uiso 1 1 calc R . . . .
C109 C -0.0072(4) 0.2754(3) 0.4028(3) 0.0226(14) Uani 1 1 d . . . . .
C134 C 0.1870(5) -0.1024(4) 0.4724(4) 0.043(2) Uani 1 1 d . . . . .
H134 H 0.1938 -0.0756 0.4362 0.051 Uiso 1 1 calc R . . . .
C7 C -0.3897(3) 0.1483(3) -0.4833(3) 0.0217(14) Uani 1 1 d . . . . .
C75 C 0.1905(4) 0.3920(4) 0.0783(4) 0.0344(18) Uani 1 1 d . . . . .
H75 H 0.1843 0.4431 0.0655 0.041 Uiso 1 1 calc R . . . .
C117 C -0.1406(4) 0.1120(4) 0.2495(4) 0.0381(19) Uani 1 1 d . . . . .
H117 H -0.1736 0.0771 0.2152 0.046 Uiso 1 1 calc R . . . .
C8 C -0.4448(4) 0.0975(4) -0.5279(3) 0.0287(15) Uani 1 1 d . . . . .
H8A H -0.4348 0.0458 -0.5223 0.034 Uiso 1 1 calc R . . . .
C61 C 0.6626(4) -0.0626(4) 0.0220(4) 0.0288(16) Uani 1 1 d . . . . .
C18 C -0.4570(4) 0.4291(3) -0.7005(3) 0.0242(14) Uani 1 1 d . . . . .
C68 C 0.6714(4) 0.0521(4) -0.1169(4) 0.0260(15) Uani 1 1 d . . . . .
H68 H 0.6241 0.0302 -0.1458 0.031 Uiso 1 1 calc R . . . .
C90 C 0.0250(4) 0.4147(4) -0.2077(3) 0.0267(15) Uani 1 1 d . . . . .
C81 C -0.0157(4) 0.1046(4) -0.0616(3) 0.0255(15) Uani 1 1 d . . . . .
H81 H -0.0550 0.0709 -0.0885 0.031 Uiso 1 1 calc R . . . .
C10 C -0.5273(4) 0.1979(4) -0.5867(4) 0.0331(17) Uani 1 1 d . . . . .
H10A H -0.5741 0.2151 -0.6233 0.040 Uiso 1 1 calc R . . . .
C139 C 0.2109(4) 0.0736(4) 0.4784(4) 0.0318(17) Uani 1 1 d . . . . .
C22 C -0.3489(4) 0.4159(4) -0.7191(4) 0.0340(17) Uani 1 1 d . . . . .
H22 H -0.2978 0.4246 -0.7033 0.041 Uiso 1 1 calc R . . . .
C34 C -0.0687(5) 0.1154(4) -0.4817(5) 0.046(2) Uani 1 1 d . . . . .
H34 H -0.0398 0.1295 -0.5049 0.056 Uiso 1 1 calc R . . . .
C12 C -0.5107(4) 0.5669(4) -0.6684(3) 0.0271(16) Uani 1 1 d . . . . .
C104 C 0.3006(4) -0.1301(4) 0.1841(4) 0.0349(17) Uani 1 1 d . . . . .
H104 H 0.2894 -0.1092 0.2201 0.042 Uiso 1 1 calc R . . . .
C121 C -0.0729(4) 0.5982(4) 0.1762(4) 0.0368(18) Uani 1 1 d . . . . .
H121 H -0.0384 0.5677 0.1697 0.044 Uiso 1 1 calc R . . . .
C126 C -0.0902(4) 0.4226(4) 0.1467(3) 0.0262(15) Uani 1 1 d . . . . .
C108 C 0.3274(4) -0.1151(4) 0.0827(4) 0.0374(18) Uani 1 1 d . . . . .
H108 H 0.3341 -0.0847 0.0486 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1907(4) -0.0615(4) -0.3576(4) 0.0305(16) Uani 1 1 d . . . . .
C4 C -0.2657(4) 0.3874(4) -0.3471(4) 0.0290(16) Uani 1 1 d . . . . .
H4A H -0.2330 0.4218 -0.3120 0.035 Uiso 1 1 calc R . . . .
C15 C -0.5222(5) 0.7182(4) -0.6901(4) 0.046(2) Uani 1 1 d . . . . .
H15 H -0.5262 0.7704 -0.6973 0.055 Uiso 1 1 calc R . . . .
C23 C -0.3814(4) 0.4401(4) -0.6772(4) 0.0280(15) Uani 1 1 d . . . . .
H23 H -0.3520 0.4645 -0.6318 0.034 Uiso 1 1 calc R . . . .
C77 C 0.2589(4) 0.2940(4) 0.1584(4) 0.0386(19) Uani 1 1 d . . . . .
H77 H 0.3017 0.2775 0.2009 0.046 Uiso 1 1 calc R . . . .
C9 C -0.5130(4) 0.1227(4) -0.5797(4) 0.0343(18) Uani 1 1 d . . . . .
H9 H -0.5500 0.0886 -0.6104 0.041 Uiso 1 1 calc R . . . .
C20 C -0.4653(5) 0.3656(4) -0.8074(4) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.4937 0.3391 -0.8518 0.048 Uiso 1 1 calc R . . . .
C32 C -0.0838(4) 0.1063(4) -0.3734(4) 0.0354(17) Uani 1 1 d . . . . .
H32 H -0.0656 0.1151 -0.3222 0.042 Uiso 1 1 calc R . . . .
C107 C 0.3330(4) -0.1912(4) 0.0802(5) 0.043(2) Uani 1 1 d . . . . .
H107 H 0.3443 -0.2128 0.0445 0.051 Uiso 1 1 calc R . . . .
C76 C 0.2508(4) 0.3698(4) 0.1423(4) 0.042(2) Uani 1 1 d . . . . .
H76 H 0.2858 0.4047 0.1744 0.050 Uiso 1 1 calc R . . . .
C112 C 0.0750(4) 0.3767(4) 0.5102(4) 0.0377(19) Uani 1 1 d . . . . .
H112 H 0.1034 0.4103 0.5488 0.045 Uiso 1 1 calc R . . . .
C99 C 0.3763(5) 0.0923(4) 0.0005(5) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.3613 0.0908 -0.0507 0.052 Uiso 1 1 calc R . . . .
C1 C -0.3598(3) 0.2843(3) -0.4448(3) 0.0202(14) Uani 1 1 d . . . . .
C87 C -0.0507(5) 0.6950(4) -0.1823(4) 0.045(2) Uani 1 1 d . . . . .
H87 H -0.0587 0.7470 -0.1880 0.053 Uiso 1 1 calc R . . . .
C116 C -0.0768(4) 0.0891(4) 0.3091(4) 0.0350(17) Uani 1 1 d . . . . .
H116 H -0.0654 0.0378 0.3157 0.042 Uiso 1 1 calc R . . . .
C113 C 0.0816(4) 0.3013(4) 0.5222(4) 0.0375(19) Uani 1 1 d . . . . .
H113 H 0.1164 0.2834 0.5693 0.045 Uiso 1 1 calc R . . . .
C88 C 0.0179(5) 0.6670(4) -0.1681(5) 0.056(3) Uani 1 1 d . . . . .
H88 H 0.0564 0.6988 -0.1650 0.067 Uiso 1 1 calc R . . . .
C52 C 0.5062(4) 0.4104(4) -0.3734(4) 0.0380(18) Uani 1 1 d . . . . .
H52 H 0.5577 0.4165 -0.3577 0.046 Uiso 1 1 calc R . . . .
C19 C -0.4989(4) 0.3910(4) -0.7654(4) 0.0323(17) Uani 1 1 d . . . . .
H19 H -0.5500 0.3820 -0.7815 0.039 Uiso 1 1 calc R . . . .
C89 C 0.0288(4) 0.5903(4) -0.1583(4) 0.0423(19) Uani 1 1 d . . . . .
H89 H 0.0755 0.5699 -0.1480 0.051 Uiso 1 1 calc R . . . .
C100 C 0.4425(5) 0.1261(4) 0.0480(5) 0.051(2) Uani 1 1 d . . . . .
H100 H 0.4726 0.1483 0.0293 0.061 Uiso 1 1 calc R . . . .
C57 C 0.3484(5) 0.7146(4) -0.3200(4) 0.049(2) Uani 1 1 d . . . . .
H57 H 0.3461 0.7671 -0.3242 0.059 Uiso 1 1 calc R . . . .
C123 C -0.1171(5) 0.7187(4) 0.1836(4) 0.048(2) Uani 1 1 d . . . . .
H123 H -0.1153 0.7710 0.1793 0.057 Uiso 1 1 calc R . . . .
C51 C 0.4608(5) 0.3776(4) -0.4411(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.4813 0.3620 -0.4719 0.052 Uiso 1 1 calc R . . . .
C102 C 0.4211(4) 0.0955(4) 0.1493(4) 0.0356(17) Uani 1 1 d . . . . .
H102 H 0.4365 0.0971 0.2006 0.043 Uiso 1 1 calc R . . . .
C49 C 0.3561(4) 0.3919(4) -0.4189(4) 0.0322(17) Uani 1 1 d . . . . .
H49 H 0.3048 0.3848 -0.4344 0.039 Uiso 1 1 calc R . . . .
C26 C -0.1738(4) -0.1027(4) -0.4045(5) 0.0398(19) Uani 1 1 d . . . . .
H26 H -0.1647 -0.0781 -0.4404 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6578(5) -0.1103(4) -0.0333(4) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.6459 -0.0910 -0.0805 0.064 Uiso 1 1 calc R . . . .
C86 C -0.1063(5) 0.6505(4) -0.1883(4) 0.046(2) Uani 1 1 d . . . . .
H86 H -0.1531 0.6712 -0.1992 0.055 Uiso 1 1 calc R . . . .
C50 C 0.3863(5) 0.3679(5) -0.4634(4) 0.047(2) Uani 1 1 d . . . . .
H50 H 0.3556 0.3448 -0.5093 0.056 Uiso 1 1 calc R . . . .
C125 C -0.1753(5) 0.6111(4) 0.2003(5) 0.047(2) Uani 1 1 d . . . . .
H125 H -0.2132 0.5894 0.2086 0.057 Uiso 1 1 calc R . . . .
C6 C -0.4098(3) 0.2246(3) -0.4920(3) 0.0198(14) Uani 1 1 d . . . . .
C91 C 0.0988(4) 0.4259(4) -0.1909(4) 0.0361(18) Uani 1 1 d . . . . .
H91 H 0.1320 0.4475 -0.1450 0.043 Uiso 1 1 calc R . . . .
C127 C -0.1350(5) 0.3873(4) 0.0816(4) 0.0356(18) Uani 1 1 d . . . . .
H127 H -0.1869 0.3846 0.0652 0.043 Uiso 1 1 calc R . . . .
C13 C -0.4698(5) 0.6026(4) -0.6949(5) 0.053(2) Uani 1 1 d . . . . .
H13 H -0.4372 0.5747 -0.7066 0.064 Uiso 1 1 calc R . . . .
C55 C 0.3047(5) 0.6008(5) -0.2921(4) 0.0436(19) Uani 1 1 d . . . . .
H55 H 0.2725 0.5754 -0.2781 0.052 Uiso 1 1 calc R . . . .
C136 C 0.1866(4) -0.2190(4) 0.5283(5) 0.042(2) Uani 1 1 d . . . . .
H136 H 0.1924 -0.2713 0.5304 0.051 Uiso 1 1 calc R . . . .
C85 C -0.0955(4) 0.5745(4) -0.1788(4) 0.0348(18) Uani 1 1 d . . . . .
H85 H -0.1348 0.5435 -0.1829 0.042 Uiso 1 1 calc R . . . .
C122 C -0.0679(5) 0.6748(4) 0.1731(4) 0.048(2) Uani 1 1 d . . . . .
H122 H -0.0307 0.6966 0.1638 0.057 Uiso 1 1 calc R . . . .
C58 C 0.3950(5) 0.6763(4) -0.3371(5) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.4259 0.7018 -0.3528 0.059 Uiso 1 1 calc R . . . .
C135 C 0.1971(5) -0.1784(4) 0.4781(5) 0.048(2) Uani 1 1 d . . . . .
H135 H 0.2118 -0.2030 0.4462 0.058 Uiso 1 1 calc R . . . .
C106 C 0.3227(4) -0.2355(4) 0.1277(5) 0.044(2) Uani 1 1 d . . . . .
H106 H 0.3275 -0.2877 0.1251 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1825(5) -0.2150(5) -0.3467(6) 0.058(3) Uani 1 1 d . . . . .
H28 H -0.1789 -0.2674 -0.3424 0.070 Uiso 1 1 calc R . . . .
C105 C 0.3054(5) -0.2061(4) 0.1800(5) 0.049(2) Uani 1 1 d . . . . .
H105 H 0.2971 -0.2376 0.2125 0.059 Uiso 1 1 calc R . . . .
C129 C -0.0310(6) 0.3598(4) 0.0625(5) 0.052(2) Uani 1 1 d . . . . .
H129 H -0.0106 0.3386 0.0336 0.062 Uiso 1 1 calc R . . . .
C101 C 0.4646(5) 0.1274(5) 0.1225(5) 0.051(2) Uani 1 1 d . . . . .
H101 H 0.5100 0.1505 0.1553 0.062 Uiso 1 1 calc R . . . .
C95 C -0.0233(4) 0.3807(4) -0.2742(4) 0.0381(18) Uani 1 1 d . . . . .
H95 H -0.0734 0.3714 -0.2857 0.046 Uiso 1 1 calc R . . . .
C141 C 0.2461(8) 0.0959(6) 0.3840(7) 0.079(4) Uani 1 1 d . . . . .
H141 H 0.2369 0.0913 0.3344 0.094 Uiso 1 1 calc R . . . .
C124 C -0.1683(5) 0.6880(4) 0.2001(5) 0.058(3) Uani 1 1 d . . . . .
H124 H -0.1993 0.7189 0.2114 0.070 Uiso 1 1 calc R . . . .
C17 C -0.5598(5) 0.6070(4) -0.6542(5) 0.053(2) Uani 1 1 d . . . . .
H17 H -0.5904 0.5828 -0.6374 0.064 Uiso 1 1 calc R . . . .
C33 C -0.0430(4) 0.1292(4) -0.4074(5) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.0026 0.1545 -0.3799 0.056 Uiso 1 1 calc R . . . .
C30 C -0.2029(5) -0.0987(4) -0.3045(5) 0.048(2) Uani 1 1 d . . . . .
H30 H -0.2134 -0.0715 -0.2708 0.057 Uiso 1 1 calc R . . . .
C64 C 0.6875(5) -0.2132(5) 0.0485(5) 0.053(2) Uani 1 1 d . . . . .
H64 H 0.6953 -0.2649 0.0577 0.064 Uiso 1 1 calc R . . . .
C138 C 0.1573(5) -0.1062(4) 0.5705(5) 0.045(2) Uani 1 1 d . . . . .
H138 H 0.1433 -0.0815 0.6029 0.054 Uiso 1 1 calc R . . . .
C144 C 0.2744(4) 0.1116(4) 0.5292(5) 0.053(2) Uani 1 1 d . . . . .
H144 H 0.2840 0.1175 0.5788 0.064 Uiso 1 1 calc R . . . .
C65 C 0.6701(6) -0.1856(4) -0.0200(5) 0.068(3) Uani 1 1 d . . . . .
H65 H 0.6666 -0.2179 -0.0580 0.082 Uiso 1 1 calc R . . . .
C27 C -0.1698(5) -0.1797(4) -0.3999(5) 0.050(2) Uani 1 1 d . . . . .
H27 H -0.1587 -0.2077 -0.4327 0.060 Uiso 1 1 calc R . . . .
C140 C 0.1967(5) 0.0668(4) 0.4046(5) 0.053(2) Uani 1 1 d . . . . .
H140 H 0.1533 0.0423 0.3696 0.064 Uiso 1 1 calc R . . . .
C62 C 0.6815(4) -0.0916(4) 0.0904(4) 0.0408(19) Uani 1 1 d . . . . .
H62 H 0.6864 -0.0597 0.1291 0.049 Uiso 1 1 calc R . . . .
C128 C -0.1052(6) 0.3555(5) 0.0394(4) 0.055(3) Uani 1 1 d . . . . .
H128 H -0.1366 0.3309 -0.0053 0.066 Uiso 1 1 calc R . . . .
C93 C 0.0771(6) 0.3738(5) -0.3054(5) 0.061(3) Uani 1 1 d . . . . .
H93 H 0.0948 0.3603 -0.3391 0.073 Uiso 1 1 calc R . . . .
C94 C 0.0031(6) 0.3604(5) -0.3236(4) 0.058(3) Uani 1 1 d . . . . .
H94 H -0.0291 0.3377 -0.3692 0.069 Uiso 1 1 calc R . . . .
C137 C 0.1673(5) -0.1826(4) 0.5760(5) 0.053(2) Uani 1 1 d . . . . .
H137 H 0.1610 -0.2096 0.6123 0.064 Uiso 1 1 calc R . . . .
C63 C 0.6935(5) -0.1667(4) 0.1031(5) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.7062 -0.1862 0.1504 0.056 Uiso 1 1 calc R . . . .
C14 C -0.4742(6) 0.6784(4) -0.7054(6) 0.060(3) Uani 1 1 d . . . . .
H14A H -0.4442 0.7025 -0.7229 0.072 Uiso 1 1 calc R . . . .
C56 C 0.3043(5) 0.6784(5) -0.2966(5) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.2729 0.7062 -0.2832 0.064 Uiso 1 1 calc R . . . .
C16 C -0.5642(6) 0.6826(5) -0.6646(5) 0.067(3) Uani 1 1 d . . . . .
H16A H -0.5974 0.7104 -0.6536 0.081 Uiso 1 1 calc R . . . .
C29 C -0.1997(5) -0.1754(5) -0.3012(6) 0.061(3) Uani 1 1 d . . . . .
H29 H -0.2098 -0.2005 -0.2662 0.074 Uiso 1 1 calc R . . . .
C143 C 0.3227(5) 0.1401(6) 0.5058(8) 0.083(4) Uani 1 1 d . . . . .
H143 H 0.3659 0.1657 0.5397 0.100 Uiso 1 1 calc R . . . .
C142 C 0.3087(7) 0.1317(7) 0.4340(9) 0.093(5) Uani 1 1 d . . . . .
H142 H 0.3429 0.1508 0.4189 0.112 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'
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
C84 P5 Se5 114.6(2) . . ?
C84 P5 C83 103.8(3) . . ?
C84 P5 C90 106.1(3) . . ?
C83 P5 Se5 110.7(2) . . ?
C90 P5 Se5 114.7(2) . . ?
C90 P5 C83 106.0(3) . . ?
C96 P6 Se6 111.5(2) . . ?
C103 P6 Se6 114.9(2) . . ?
C103 P6 C96 102.2(3) . . ?
C103 P6 C97 107.1(3) . . ?
C97 P6 Se6 114.0(2) . . ?
C97 P6 C96 106.1(3) . . ?
C47 P3 Se3 111.2(2) . . ?
C54 P3 Se3 114.5(2) . . ?
C54 P3 C47 102.4(3) . . ?
C48 P3 Se3 113.8(2) . . ?
C48 P3 C47 107.4(3) . . ?
C48 P3 C54 106.8(3) . . ?
C120 P7 Se7 114.4(2) . . ?
C119 P7 Se7 112.2(2) . . ?
C119 P7 C120 101.6(3) . . ?
C126 P7 Se7 113.7(2) . . ?
C126 P7 C120 107.7(3) . . ?
C126 P7 C119 106.5(3) . . ?
C67 P4 Se4 114.7(2) . . ?
C67 P4 C60 106.4(3) . . ?
C60 P4 Se4 110.4(2) . . ?
C61 P4 Se4 114.3(2) . . ?
C61 P4 C67 106.0(3) . . ?
C61 P4 C60 104.2(3) . . ?
C11 P1 Se1 110.4(2) . . ?
C11 P1 C12 104.0(3) . . ?
C18 P1 Se1 114.8(2) . . ?
C18 P1 C11 105.9(3) . . ?
C18 P1 C12 106.2(3) . . ?
C12 P1 Se1 114.6(2) . . ?
C133 P8 Se8 114.8(2) . . ?
C133 P8 C132 103.4(3) . . ?
C133 P8 C139 107.2(3) . . ?
C132 P8 Se8 110.9(2) . . ?
C139 P8 Se8 114.1(3) . . ?
C139 P8 C132 105.5(3) . . ?
C31 P2 Se2 113.2(2) . . ?
C24 P2 Se2 112.6(2) . . ?
C24 P2 C31 107.0(3) . . ?
C25 P2 Se2 114.6(2) . . ?
C25 P2 C31 107.3(3) . . ?
C25 P2 C24 101.1(3) . . ?
C79 N12 H12 119.5 . . ?
C79 N12 C96 121.0(5) . . ?
C96 N12 H12 119.5 . . ?
C82 N11 C78 120.3(5) . . ?
C5 N1 C1 120.4(6) . . ?
C24 N4 H4 119.0 . . ?
C7 N4 H4 119.0 . . ?
C7 N4 C24 122.0(5) . . ?
C119 N14 H14 118.9 . . ?
C110 N14 H14 118.9 . . ?
C110 N14 C119 122.2(5) . . ?
C11 N3 H3 119.0 . . ?
C2 N3 H3 119.0 . . ?
C2 N3 C11 122.0(5) . . ?
C46 N7 C42 120.1(6) . . ?
C38 N6 H6 119.5 . . ?
C38 N6 C47 120.9(5) . . ?
C47 N6 H6 119.5 . . ?
C118 N15 C114 120.0(6) . . ?
C77 N9 C73 120.3(6) . . ?
C83 N10 H10 119.2 . . ?
C74 N10 H10 119.2 . . ?
C74 N10 C83 121.6(5) . . ?
C115 N16 H16 119.3 . . ?
C115 N16 C132 121.4(5) . . ?
C132 N16 H16 119.3 . . ?
C60 N8 H8 119.0 . . ?
C43 N8 H8 119.0 . . ?
C43 N8 C60 122.0(5) . . ?
C10 N2 C6 120.8(6) . . ?
C41 N5 C37 120.1(5) . . ?
C113 N13 C109 120.6(6) . . ?
N12 C79 C80 121.6(5) . . ?
N12 C79 C78 121.3(5) . . ?
C80 C79 C78 117.2(5) . . ?
C121 C120 P7 122.0(5) . . ?
C121 C120 C125 119.5(6) . . ?
C125 C120 P7 118.2(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(6) . . ?
C81 C80 H80 120.1 . . ?
N5 C41 H41 119.1 . . ?
N5 C41 C40 121.8(6) . . ?
C40 C41 H41 119.1 . . ?
P6 C96 H96A 109.7 . . ?
P6 C96 H96B 109.7 . . ?
N12 C96 P6 109.9(4) . . ?
N12 C96 H96A 109.7 . . ?
N12 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(6) . . ?
C104 C103 P6 119.4(5) . . ?
C108 C103 P6 122.0(5) . . ?
C108 C103 C104 118.5(6) . . ?
N16 C115 C114 121.7(6) . . ?
N16 C115 C116 121.6(6) . . ?
C116 C115 C114 116.6(6) . . ?
C72 C67 P4 119.4(5) . . ?
C68 C67 P4 123.0(5) . . ?
C68 C67 C72 117.4(6) . . ?
N9 C73 C74 121.7(6) . . ?
N9 C73 C78 116.2(5) . . ?
C74 C73 C78 122.1(5) . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 122.1(6) . . ?
C4 C5 H5 119.0 . . ?
C130 C131 H131 120.6 . . ?
C130 C131 C126 118.7(7) . . ?
C126 C131 H131 120.6 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C48 120.5(7) . . ?
P1 C11 H11C 109.9 . . ?
P1 C11 H11D 109.9 . . ?
N3 C11 P1 108.7(4) . . ?
N3 C11 H11C 109.9 . . ?
N3 C11 H11D 109.9 . . ?
H11C C11 H11D 108.3 . . ?
P7 C119 H11A 109.4 . . ?
P7 C119 H11B 109.4 . . ?
N14 C119 P7 111.3(4) . . ?
N14 C119 H11A 109.4 . . ?
N14 C119 H11B 109.4 . . ?
H11A C119 H11B 108.0 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.6(7) . . ?
C68 C69 H69 120.2 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C31 119.7(7) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C112 C111 C110 120.1(6) . . ?
C89 C84 P5 120.9(5) . . ?
C89 C84 C85 118.5(6) . . ?
C85 C84 P5 120.6(5) . . ?
P5 C83 H83A 110.0 . . ?
P5 C83 H83B 110.0 . . ?
N10 C83 P5 108.7(4) . . ?
N10 C83 H83A 110.0 . . ?
N10 C83 H83B 110.0 . . ?
H83A C83 H83B 108.3 . . ?
P4 C60 H60A 110.0 . . ?
P4 C60 H60B 110.0 . . ?
N8 C60 P4 108.5(4) . . ?
N8 C60 H60A 110.0 . . ?
N8 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
N8 C43 C42 121.5(5) . . ?
N8 C43 C44 120.7(6) . . ?
C44 C43 C42 117.8(6) . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.0(7) . . ?
C71 C72 H72 119.0 . . ?
N15 C118 H118 118.9 . . ?
N15 C118 C117 122.1(6) . . ?
C117 C118 H118 118.9 . . ?
C36 C31 P2 122.0(5) . . ?
C32 C31 P2 118.7(5) . . ?
C32 C31 C36 119.3(7) . . ?
N10 C74 C73 122.4(5) . . ?
N10 C74 C75 121.2(5) . . ?
C75 C74 C73 116.4(6) . . ?
N6 C38 C39 121.8(6) . . ?
N6 C38 C37 121.3(5) . . ?
C39 C38 C37 116.8(5) . . ?
N3 C2 C3 121.7(6) . . ?
N3 C2 C1 121.5(5) . . ?
C3 C2 C1 116.7(5) . . ?
P3 C47 H47A 109.5 . . ?
P3 C47 H47B 109.5 . . ?
N6 C47 P3 110.7(4) . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N7 C42 C43 120.7(6) . . ?
N7 C42 C37 116.0(5) . . ?
C43 C42 C37 123.3(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(7) . . ?
C98 C97 P6 122.0(5) . . ?
C98 C97 C102 118.5(6) . . ?
C102 C97 P6 119.5(5) . . ?
N11 C82 H82 118.8 . . ?
N11 C82 C81 122.4(6) . . ?
C81 C82 H82 118.8 . . ?
C59 C54 P3 122.2(5) . . ?
C59 C54 C55 119.8(7) . . ?
C55 C54 P3 118.0(6) . . ?
P2 C24 H24A 109.7 . . ?
P2 C24 H24B 109.7 . . ?
N4 C24 P2 109.7(4) . . ?
N4 C24 H24A 109.7 . . ?
N4 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C134 C133 P8 120.9(5) . . ?
C134 C133 C138 118.5(7) . . ?
C138 C133 P8 120.5(6) . . ?
N7 C46 H46 118.9 . . ?
N7 C46 C45 122.3(6) . . ?
C45 C46 H46 118.9 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C93 C92 C91 119.6(8) . . ?
N15 C114 C115 121.2(5) . . ?
N15 C114 C109 116.0(6) . . ?
C115 C114 C109 122.8(5) . . ?
N11 C78 C79 121.2(5) . . ?
N11 C78 C73 116.0(5) . . ?
C79 C78 C73 122.7(5) . . ?
C54 C59 H59 119.5 . . ?
C54 C59 C58 121.1(7) . . ?
C58 C59 H59 119.5 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(7) . . ?
C99 C98 H98 119.9 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C53 C48 P3 121.8(5) . . ?
C49 C48 P3 119.3(5) . . ?
C49 C48 C53 118.9(6) . . ?
N5 C37 C38 121.3(5) . . ?
N5 C37 C42 114.9(5) . . ?
C38 C37 C42 123.7(5) . . ?
P8 C132 H13A 110.0 . . ?
P8 C132 H13B 110.0 . . ?
N16 C132 P8 108.3(4) . . ?
N16 C132 H13A 110.0 . . ?
N16 C132 H13B 110.0 . . ?
H13A C132 H13B 108.4 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 120.9(7) . . ?
C71 C70 H70 119.5 . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.3(7) . . ?
C70 C71 H71 120.3 . . ?
N14 C110 C111 120.9(6) . . ?
N14 C110 C109 122.4(6) . . ?
C111 C110 C109 116.6(5) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 C131 121.5(8) . . ?
C129 C130 H130 119.2 . . ?
N13 C109 C114 115.8(6) . . ?
N13 C109 C110 121.5(6) . . ?
C110 C109 C114 122.7(5) . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 119.9(7) . . ?
C135 C134 H134 120.0 . . ?
N4 C7 C8 121.0(6) . . ?
N4 C7 C6 122.1(6) . . ?
C8 C7 C6 116.9(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.1(6) . . ?
C76 C75 H75 119.4 . . ?
C118 C117 H117 120.8 . . ?
C116 C117 C118 118.5(6) . . ?
C116 C117 H117 120.8 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8A 120.0 . . ?
C66 C61 P4 121.2(5) . . ?
C62 C61 P4 120.2(6) . . ?
C62 C61 C66 118.6(7) . . ?
C23 C18 P1 121.6(5) . . ?
C19 C18 P1 119.3(5) . . ?
C19 C18 C23 119.0(6) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.7(7) . . ?
C69 C68 H68 119.6 . . ?
C91 C90 P5 122.1(5) . . ?
C91 C90 C95 119.5(6) . . ?
C95 C90 P5 118.4(5) . . ?
C80 C81 C82 119.1(6) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 H81 120.5 . . ?
N2 C10 H10A 119.2 . . ?
N2 C10 C9 121.5(6) . . ?
C9 C10 H10A 119.2 . . ?
C144 C139 P8 118.8(6) . . ?
C144 C139 C140 119.7(7) . . ?
C140 C139 P8 121.6(6) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C13 C12 P1 122.3(5) . . ?
C13 C12 C17 118.8(7) . . ?
C17 C12 P1 118.9(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.1(7) . . ?
C105 C104 H104 119.5 . . ?
C120 C121 H121 119.7 . . ?
C120 C121 C122 120.7(7) . . ?
C122 C121 H121 119.7 . . ?
C131 C126 P7 121.7(5) . . ?
C127 C126 P7 119.2(6) . . ?
C127 C126 C131 119.1(7) . . ?
C103 C108 H108 120.3 . . ?
C107 C108 C103 119.5(7) . . ?
C107 C108 H108 120.3 . . ?
C26 C25 P2 122.5(6) . . ?
C26 C25 C30 118.7(7) . . ?
C30 C25 P2 118.7(6) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
N9 C77 H77 118.8 . . ?
N9 C77 C76 122.4(6) . . ?
C76 C77 H77 118.8 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C108 C107 H107 119.4 . . ?
C106 C107 C108 121.2(8) . . ?
C106 C107 H107 119.4 . . ?
C75 C76 C77 117.8(6) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C111 C112 H112 120.6 . . ?
C113 C112 C111 118.7(6) . . ?
C113 C112 H112 120.6 . . ?
C98 C99 H99 119.7 . . ?
C100 C99 C98 120.6(8) . . ?
C100 C99 H99 119.7 . . ?
N1 C1 C2 121.0(5) . . ?
N1 C1 C6 115.8(5) . . ?
C2 C1 C6 123.2(5) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C86 C87 C88 121.7(7) . . ?
C115 C116 H116 119.3 . . ?
C117 C116 C115 121.4(6) . . ?
C117 C116 H116 119.3 . . ?
N13 C113 C112 122.4(6) . . ?
N13 C113 H113 118.8 . . ?
C112 C113 H113 118.8 . . ?
C87 C88 H88 121.0 . . ?
C87 C88 C89 117.9(8) . . ?
C89 C88 H88 121.0 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C84 C89 C88 121.3(7) . . ?
C84 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C99 C100 H100 120.2 . . ?
C101 C100 C99 119.6(7) . . ?
C101 C100 H100 120.2 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.5(8) . . ?
C56 C57 H57 119.7 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C124 C123 C122 120.6(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 119.9 . . ?
C97 C102 H102 119.5 . . ?
C101 C102 C97 121.0(8) . . ?
C101 C102 H102 119.5 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(7) . . ?
C50 C49 H49 119.7 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(8) . . ?
C65 C66 H66 119.7 . . ?
C87 C86 H86 119.9 . . ?
C87 C86 C85 120.3(8) . . ?
C85 C86 H86 119.9 . . ?
C51 C50 C49 120.0(7) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C120 C125 H125 120.2 . . ?
C120 C125 C124 119.7(8) . . ?
C124 C125 H125 120.2 . . ?
N2 C6 C7 121.0(5) . . ?
N2 C6 C1 115.7(5) . . ?
C7 C6 C1 123.2(5) . . ?
C92 C91 C90 121.1(8) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
C126 C127 H127 119.6 . . ?
C126 C127 C128 120.9(8) . . ?
C128 C127 H127 119.6 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(8) . . ?
C14 C13 H13 119.1 . . ?
C54 C55 H55 121.0 . . ?
C54 C55 C56 118.0(8) . . ?
C56 C55 H55 121.0 . . ?
C135 C136 H136 120.6 . . ?
C135 C136 C137 118.8(7) . . ?
C137 C136 H136 120.6 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.3(7) . . ?
C86 C85 H85 119.8 . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.5(8) . . ?
C123 C122 H122 120.3 . . ?
C59 C58 H58 120.2 . . ?
C57 C58 C59 119.6(8) . . ?
C57 C58 H58 120.2 . . ?
C134 C135 H135 119.1 . . ?
C136 C135 C134 121.8(8) . . ?
C136 C135 H135 119.1 . . ?
C107 C106 H106 119.5 . . ?
C107 C106 C105 121.1(7) . . ?
C105 C106 H106 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(8) . . ?
C104 C105 C106 118.6(7) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.7 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 C130 120.0(8) . . ?
C128 C129 H129 120.0 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.1(8) . . ?
C102 C101 H101 119.9 . . ?
C90 C95 H95 120.4 . . ?
C90 C95 C94 119.3(8) . . ?
C94 C95 H95 120.4 . . ?
C140 C141 H141 119.6 . . ?
C140 C141 C142 120.8(11) . . ?
C142 C141 H141 119.6 . . ?
C123 C124 C125 119.8(8) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C12 C17 H17 120.2 . . ?
C12 C17 C16 119.5(8) . . ?
C16 C17 H17 120.2 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(8) . . ?
C32 C33 H33 120.0 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.6(9) . . ?
C29 C30 H30 120.2 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(8) . . ?
C133 C138 H138 119.3 . . ?
C133 C138 C137 121.4(8) . . ?
C137 C138 H138 119.3 . . ?
C139 C144 H144 120.5 . . ?
C143 C144 C139 119.0(10) . . ?
C143 C144 H144 120.5 . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.5(9) . . ?
C64 C65 H65 120.2 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C139 C140 H140 120.3 . . ?
C141 C140 C139 119.3(10) . . ?
C141 C140 H140 120.3 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(8) . . ?
C63 C62 H62 119.8 . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(8) . . ?
C129 C128 H128 120.1 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 120.9(8) . . ?
C94 C93 H93 119.5 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.6(8) . . ?
C93 C94 H94 120.2 . . ?
C136 C137 C138 119.5(7) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C64 C63 C62 120.7(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C57 C56 C55 120.9(8) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C15 C16 C17 121.4(8) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C144 C143 H143 119.7 . . ?
C142 C143 C144 120.6(11) . . ?
C142 C143 H143 119.7 . . ?
C141 C142 C143 120.6(10) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 H142 119.7 . . ?
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
Se5 P5 2.1045(18) . ?
Se6 P6 2.1074(17) . ?
Se4 P4 2.1043(18) . ?
Se8 P8 2.1001(18) . ?
Se3 P3 2.1000(18) . ?
Se1 P1 2.1039(19) . ?
Se7 P7 2.1018(19) . ?
Se2 P2 2.0995(18) . ?
P5 C84 1.798(6) . ?
P5 C83 1.831(6) . ?
P5 C90 1.807(6) . ?
P6 C96 1.830(6) . ?
P6 C103 1.808(7) . ?
P6 C97 1.815(7) . ?
P3 C47 1.828(6) . ?
P3 C54 1.824(7) . ?
P3 C48 1.813(7) . ?
P7 C120 1.819(6) . ?
P7 C119 1.816(6) . ?
P7 C126 1.815(7) . ?
P4 C67 1.808(7) . ?
P4 C60 1.823(6) . ?
P4 C61 1.806(7) . ?
P1 C11 1.824(6) . ?
P1 C18 1.816(7) . ?
P1 C12 1.827(7) . ?
P8 C133 1.811(7) . ?
P8 C132 1.840(6) . ?
P8 C139 1.813(7) . ?
P2 C31 1.826(7) . ?
P2 C24 1.820(6) . ?
P2 C25 1.796(7) . ?
N12 H12 0.8800 . ?
N12 C79 1.373(7) . ?
N12 C96 1.437(8) . ?
N11 C82 1.325(8) . ?
N11 C78 1.337(8) . ?
N1 C5 1.334(8) . ?
N1 C1 1.343(8) . ?
N4 H4 0.8800 . ?
N4 C24 1.454(8) . ?
N4 C7 1.373(8) . ?
N14 H14 0.8800 . ?
N14 C119 1.433(8) . ?
N14 C110 1.361(8) . ?
N3 H3 0.8800 . ?
N3 C11 1.440(8) . ?
N3 C2 1.366(8) . ?
N7 C42 1.346(8) . ?
N7 C46 1.338(8) . ?
N6 H6 0.8800 . ?
N6 C38 1.362(8) . ?
N6 C47 1.438(8) . ?
N15 C118 1.338(8) . ?
N15 C114 1.345(8) . ?
N9 C73 1.337(8) . ?
N9 C77 1.326(8) . ?
N10 H10 0.8800 . ?
N10 C83 1.454(8) . ?
N10 C74 1.366(8) . ?
N16 H16 0.8800 . ?
N16 C115 1.365(8) . ?
N16 C132 1.439(8) . ?
N8 H8 0.8800 . ?
N8 C60 1.443(8) . ?
N8 C43 1.376(8) . ?
N2 C10 1.328(8) . ?
N2 C6 1.346(8) . ?
N5 C41 1.339(8) . ?
N5 C37 1.344(8) . ?
N13 C109 1.335(8) . ?
N13 C113 1.333(8) . ?
C79 C80 1.401(8) . ?
C79 C78 1.429(8) . ?
C120 C121 1.361(10) . ?
C120 C125 1.386(10) . ?
C3 H3A 0.9500 . ?
C3 C2 1.399(8) . ?
C3 C4 1.368(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.371(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.409(8) . ?
C39 C40 1.366(9) . ?
C103 C104 1.403(9) . ?
C103 C108 1.394(9) . ?
C115 C114 1.431(9) . ?
C115 C116 1.390(9) . ?
C67 C72 1.395(9) . ?
C67 C68 1.395(9) . ?
C73 C74 1.420(9) . ?
C73 C78 1.501(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(9) . ?
C131 H131 0.9500 . ?
C131 C130 1.388(10) . ?
C131 C126 1.402(10) . ?
C53 H53 0.9500 . ?
C53 C48 1.400(9) . ?
C53 C52 1.385(9) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C70 1.379(10) . ?
C69 C68 1.393(9) . ?
C36 H36 0.9500 . ?
C36 C31 1.387(9) . ?
C36 C35 1.386(10) . ?
C111 H111 0.9500 . ?
C111 C110 1.412(9) . ?
C111 C112 1.391(9) . ?
C84 C89 1.385(10) . ?
C84 C85 1.390(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C43 C42 1.418(9) . ?
C43 C44 1.398(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.377(10) . ?
C118 H118 0.9500 . ?
C118 C117 1.387(9) . ?
C31 C32 1.382(9) . ?
C74 C75 1.406(9) . ?
C38 C37 1.424(9) . ?
C2 C1 1.428(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C42 C37 1.490(8) . ?
C40 H40 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.378(10) . ?
C21 C20 1.367(11) . ?
C97 C98 1.383(9) . ?
C97 C102 1.407(10) . ?
C82 H82 0.9500 . ?
C82 C81 1.383(9) . ?
C54 C59 1.373(10) . ?
C54 C55 1.383(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C133 C134 1.373(10) . ?
C133 C138 1.374(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.363(9) . ?
C92 H92 0.9500 . ?
C92 C91 1.381(10) . ?
C92 C93 1.369(13) . ?
C114 C109 1.499(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(9) . ?
C48 C49 1.385(9) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C45 H45 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.366(10) . ?
C71 H71 0.9500 . ?
C110 C109 1.428(9) . ?
C130 H130 0.9500 . ?
C130 C129 1.364(12) . ?
C134 H134 0.9500 . ?
C134 C135 1.384(10) . ?
C7 C8 1.407(9) . ?
C7 C6 1.424(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(9) . ?
C117 H117 0.9500 . ?
C117 C116 1.369(9) . ?
C8 H8A 0.9500 . ?
C8 C9 1.375(9) . ?
C61 C66 1.392(11) . ?
C61 C62 1.375(10) . ?
C18 C23 1.399(9) . ?
C18 C19 1.385(9) . ?
C68 H68 0.9500 . ?
C90 C91 1.393(10) . ?
C90 C95 1.398(10) . ?
C81 H81 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C9 1.382(10) . ?
C139 C144 1.405(11) . ?
C139 C140 1.411(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(11) . ?
C12 C13 1.354(10) . ?
C12 C17 1.373(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.380(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(10) . ?
C126 C127 1.374(9) . ?
C108 H108 0.9500 . ?
C108 C107 1.382(10) . ?
C25 C26 1.384(10) . ?
C25 C30 1.399(10) . ?
C4 H4A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.365(11) . ?
C15 C16 1.358(12) . ?
C23 H23 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.397(10) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.406(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(11) . ?
C107 H107 0.9500 . ?
C107 C106 1.351(11) . ?
C76 H76 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.378(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(12) . ?
C1 C6 1.489(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(12) . ?
C87 C86 1.349(12) . ?
C116 H116 0.9500 . ?
C113 H113 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.401(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.392(11) . ?
C19 H19 0.9500 . ?
C89 H89 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.381(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.349(12) . ?
C57 C56 1.369(13) . ?
C123 H123 0.9500 . ?
C123 C122 1.373(11) . ?
C123 C124 1.358(12) . ?
C51 H51 0.9500 . ?
C51 C50 1.379(12) . ?
C102 H102 0.9500 . ?
C102 C101 1.370(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.386(11) . ?
C86 H86 0.9500 . ?
C86 C85 1.387(10) . ?
C50 H50 0.9500 . ?
C125 H125 0.9500 . ?
C125 C124 1.396(11) . ?
C91 H91 0.9500 . ?
C127 H127 0.9500 . ?
C127 C128 1.395(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.403(12) . ?
C136 H136 0.9500 . ?
C136 C135 1.360(11) . ?
C136 C137 1.381(12) . ?
C85 H85 0.9500 . ?
C122 H122 0.9500 . ?
C58 H58 0.9500 . ?
C135 H135 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.385(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(13) . ?
C28 C29 1.348(14) . ?
C105 H105 0.9500 . ?
C129 H129 0.9500 . ?
C129 C128 1.361(13) . ?
C101 H101 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.403(11) . ?
C141 H141 0.9500 . ?
C141 C140 1.368(13) . ?
C141 C142 1.370(17) . ?
C124 H124 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.376(11) . ?
C33 H33 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.375(13) . ?
C64 C63 1.359(12) . ?
C138 H138 0.9500 . ?
C138 C137 1.391(11) . ?
C144 H144 0.9500 . ?
C144 C143 1.380(12) . ?
C65 H65 0.9500 . ?
C27 H27 0.9500 . ?
C140 H140 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.382(11) . ?
C128 H128 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.396(13) . ?
C94 H94 0.9500 . ?
C137 H137 0.9500 . ?
C63 H63 0.9500 . ?
C14 H14A 0.9500 . ?
C56 H56 0.9500 . ?
C16 H16A 0.9500 . ?
C29 H29 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.376(17) . ?
C142 H142 0.9500 . ?
