#------------------------------------------------------------------------------
#$Date: 2022-04-09 02:06:08 +0300 (Sat, 09 Apr 2022) $
#$Revision: 274442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709957.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_7709957
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_formula_moiety         'C36 H32 N4 P2 S2'
_chemical_formula_sum            'C36 H32 N4 P2 S2'
_chemical_formula_weight         646.71
_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             2019-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.817(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1925(8)
_cell_length_b                   18.0964(4)
_cell_length_c                   20.5065(7)
_cell_measurement_reflns_used    31287
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2790
_cell_measurement_theta_min      1.9980
_cell_volume                     6565.4(5)
_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
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_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   -110.00  53.00   0.50    8.00    --  -20.00   0.00-180.00  326
  2  ω    -65.50  18.00   0.50    8.00    --  -20.00 -72.00 108.00  167
  3  ω    -44.00 -14.00   0.50    8.00    --  -20.00 -72.00  36.00   60
  4  ω    -88.00  44.00   0.50    8.00    --  -20.00   0.00-108.00  264
  5  ω    -53.00   8.00   0.50    8.00    --  -20.00  72.00 108.00  122
  6  ω    -48.50   0.00   0.50    8.00    --  -20.00  72.00-180.00   97
  7  ω   -110.00 -80.00   0.50    8.00    --  -20.00   0.00 108.00   60
;
_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      0.0172824000
_diffrn_orient_matrix_UB_12      0.0205495000
_diffrn_orient_matrix_UB_13      -0.0172133000
_diffrn_orient_matrix_UB_21      -0.0007064000
_diffrn_orient_matrix_UB_22      -0.0317143000
_diffrn_orient_matrix_UB_23      -0.0206369000
_diffrn_orient_matrix_UB_31      -0.0361680000
_diffrn_orient_matrix_UB_32      0.0104241000
_diffrn_orient_matrix_UB_33      -0.0289142000
_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  0.0910
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_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            68679
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.610
_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    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73386
_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    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 5473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         22464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0603
_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)+(0.0391P)²+3.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                17729
_reflns_number_total             22464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00287f2.cif
_cod_data_source_block           comp_3
_cod_database_code               7709957
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 91.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.16
_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:
 C132(H13A,H13B), C47(H47A,H47B), C11(H11A,H11B), C60(H60A,H60B), C119(H11C,
 H11D), C96(H96A,H96B), C83(H83A,H83B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N11(H11), N15(H15A), N16(H16A), N12(H12), N4(H4), N3(H3), N8(H8),
 C3(H3A), C111(H111), C118(H118), C8(H8A), C4(H4A), C5(H5), C80(H80), C39(H39),
 C116(H116), C59(H59), C10(H10), C89(H89), C142(H142), C9(H9), C131(H131),
 C113(H113), C23(H23), C141(H141), C123(H123), C41(H41), C40(H40), C134(H134),
 C45(H45), C82(H82), C81(H81), C117(H117), C77(H77), C76(H76), C112(H112),
 C32(H32), C108(H108), C35(H35), C87(H87), C122(H122), C75(H75), C140(H140),
 C88(H88), C13(H13), C44(H44), C34(H34), C36(H36), C33(H33), C58(H58),
 C143(H143), C124(H124), C27(H27), C21(H21), C64(H64), C49(H49), C22(H22),
 C66(H66), C65(H65), C68(H68), C130(H130), C28(H28), C63(H63), C14(H14),
 C136(H136), C43(H43), C121(H121), C51(H51), C19(H19), C50(H50), C99(H99),
 C55(H55), C91(H91), C98(H98), C120(H120), C69(H69), C62(H62), C144(H144),
 C86(H86), C53(H53), C129(H129), C20(H20), C85(H85), C17(H17), C30(H30),
 C15(H15), C29(H29), C16(H16), C52(H52), C26(H26), C56(H56), C57(H57),
 C107(H107), C135(H135), C92(H92), C138(H138), C102(H102), C106(H106), C95(H95),
  C104(H104), C100(H100), C137(H137), C127(H127), C128(H128), C105(H105),
 C72(H72), C101(H101), C93(H93), C94(H94), C70(H70), C71(H71)
;
_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 2.913
_oxdiff_exptl_absorpt_empirical_full_min 0.484
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
P3 P -0.01491(9) 1.45613(9) -0.14906(9) 0.0228(4) Uani 1 1 d . . . . .
S4 S -0.10061(9) 1.40113(10) -0.15518(9) 0.0311(4) Uani 1 1 d . . . . .
S3 S 0.31983(10) 1.05931(10) 0.24185(9) 0.0324(4) Uani 1 1 d . . . . .
P4 P 0.29964(9) 1.02582(9) 0.14335(9) 0.0233(4) Uani 1 1 d . . . . .
P2 P 0.64145(9) 1.05296(10) 1.00586(9) 0.0250(4) Uani 1 1 d . . . . .
S8 S -0.59521(9) 1.43943(11) 0.32411(10) 0.0366(5) Uani 1 1 d . . . . .
P8 P -0.49930(9) 1.48726(9) 0.34863(9) 0.0248(4) Uani 1 1 d . . . . .
P1 P 0.35352(9) 1.47970(10) 0.70440(9) 0.0253(4) Uani 1 1 d . . . . .
S2 S 0.66542(10) 1.11300(10) 1.09345(9) 0.0344(4) Uani 1 1 d . . . . .
S5 S 0.15072(10) 1.08716(11) 0.59978(9) 0.0361(5) Uani 1 1 d . . . . .
P6 P -0.13250(9) 1.48116(10) 0.19682(9) 0.0267(4) Uani 1 1 d . . . . .
P5 P 0.14848(9) 1.04405(10) 0.51154(9) 0.0265(4) Uani 1 1 d . . . . .
P7 P -0.20433(10) 1.05601(10) 0.63876(9) 0.0289(4) Uani 1 1 d . . . . .
S1 S 0.25698(9) 1.43432(11) 0.68132(9) 0.0373(5) Uani 1 1 d . . . . .
S7 S -0.17311(11) 1.10808(12) 0.73224(10) 0.0467(5) Uani 1 1 d . . . . .
S6 S -0.23432(10) 1.44687(12) 0.16872(12) 0.0487(6) Uani 1 1 d . . . . .
N1 N 0.5258(3) 1.2701(3) 0.9841(3) 0.0243(12) Uani 1 1 d . . . . .
N14 N -0.3069(3) 1.2791(3) 0.6212(3) 0.0246(13) Uani 1 1 d . . . . .
N7 N 0.1825(3) 1.1159(3) 0.0678(3) 0.0265(13) Uani 1 1 d . . . . .
H7 H 0.2176 1.1473 0.0930 0.032 Uiso 1 1 calc R . . . .
N5 N 0.0229(3) 1.2422(3) -0.0290(3) 0.0277(13) Uani 1 1 d . . . . .
N2 N 0.3658(3) 1.2567(3) 0.8033(3) 0.0280(13) Uani 1 1 d . . . . .
N13 N -0.4823(3) 1.2674(3) 0.4513(3) 0.0259(13) Uani 1 1 d . . . . .
N9 N -0.1111(3) 1.2522(3) 0.2852(3) 0.0288(14) Uani 1 1 d . . . . .
N11 N 0.0352(3) 1.1289(3) 0.4174(3) 0.0287(14) Uani 1 1 d . . . . .
H11 H 0.0653 1.1611 0.4483 0.034 Uiso 1 1 calc R . . . .
N15 N -0.3261(3) 1.1425(3) 0.5659(3) 0.0291(13) Uani 1 1 d . . . . .
H15A H -0.2933 1.1741 0.5950 0.035 Uiso 1 1 calc R . . . .
N10 N 0.0477(3) 1.2643(3) 0.4688(3) 0.0310(14) Uani 1 1 d . . . . .
N16 N -0.4264(3) 1.4042(3) 0.4690(3) 0.0264(13) Uani 1 1 d . . . . .
H16A H -0.4565 1.3725 0.4372 0.032 Uiso 1 1 calc R . . . .
N12 N -0.0622(3) 1.3904(3) 0.3144(3) 0.0299(14) Uani 1 1 d . . . . .
H12 H -0.0914 1.3595 0.2810 0.036 Uiso 1 1 calc R . . . .
N4 N 0.5193(3) 1.1343(3) 0.9271(3) 0.0255(13) Uani 1 1 d . . . . .
H4 H 0.5516 1.1669 0.9547 0.031 Uiso 1 1 calc R . . . .
N6 N 0.2143(3) 1.2546(3) 0.1158(3) 0.0289(14) Uani 1 1 d . . . . .
N3 N 0.4279(3) 1.3913(3) 0.8221(3) 0.0289(13) Uani 1 1 d . . . . .
H3 H 0.4019 1.3592 0.7885 0.035 Uiso 1 1 calc R . . . .
N8 N 0.0807(3) 1.3737(3) -0.0353(3) 0.0267(13) Uani 1 1 d . . . . .
H8 H 0.0506 1.3407 -0.0650 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4742(3) 1.3685(3) 0.8944(3) 0.0218(14) Uani 1 1 d . . . . .
C115 C -0.3735(3) 1.3795(3) 0.5376(3) 0.0218(14) Uani 1 1 d . . . . .
C3 C 0.5202(3) 1.4175(3) 0.9499(3) 0.0243(15) Uani 1 1 d . . . . .
H3A H 0.5182 1.4676 0.9389 0.029 Uiso 1 1 calc R . . . .
C74 C -0.0296(3) 1.1528(3) 0.3575(3) 0.0240(15) Uani 1 1 d . . . . .
C111 C -0.4515(3) 1.1183(4) 0.4661(3) 0.0255(15) Uani 1 1 d . . . . .
H111 H -0.4425 1.0677 0.4711 0.031 Uiso 1 1 calc R . . . .
C118 C -0.2588(4) 1.3271(4) 0.6700(3) 0.0275(16) Uani 1 1 d . . . . .
H118 H -0.2185 1.3094 0.7138 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1107(3) 1.1409(3) 0.0236(3) 0.0234(14) Uani 1 1 d . . . . .
C8 C 0.3964(3) 1.1075(4) 0.8243(3) 0.0277(15) Uani 1 1 d . . . . .
H8A H 0.4051 1.0569 0.8316 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5684(3) 1.3934(3) 1.0207(3) 0.0266(15) Uani 1 1 d . . . . .
H4A H 0.5992 1.4264 1.0578 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5700(3) 1.3183(4) 1.0353(3) 0.0280(16) Uani 1 1 d . . . . .
H5 H 0.6032 1.3011 1.0827 0.034 Uiso 1 1 calc R . . . .
C80 C 0.0322(3) 1.4141(4) 0.4408(3) 0.0310(17) Uani 1 1 d . . . . .
H80 H 0.0270 1.4648 0.4320 0.037 Uiso 1 1 calc R . . . .
C79 C -0.0130(3) 1.3647(3) 0.3838(3) 0.0245(15) Uani 1 1 d . . . . .
C73 C -0.0488(3) 1.2299(3) 0.3468(3) 0.0226(14) Uani 1 1 d . . . . .
C39 C 0.0506(3) 1.0925(4) -0.0168(3) 0.0278(16) Uani 1 1 d . . . . .
H39 H 0.0593 1.0418 -0.0134 0.033 Uiso 1 1 calc R . . . .
C46 C 0.1416(3) 1.3519(3) 0.0310(3) 0.0250(15) Uani 1 1 d . . . . .
C110 C -0.3954(3) 1.1674(3) 0.5142(3) 0.0231(14) Uani 1 1 d . . . . .
C116 C -0.3240(3) 1.4279(4) 0.5922(3) 0.0243(15) Uani 1 1 d . . . . .
H116 H -0.3300 1.4786 0.5840 0.029 Uiso 1 1 calc R . . . .
C59 C 0.3319(4) 0.8979(4) 0.0863(4) 0.0385(18) Uani 1 1 d . . . . .
H59 H 0.3403 0.9289 0.0548 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4302(3) 1.2343(3) 0.8623(3) 0.0200(14) Uani 1 1 d . . . . .
C10 C 0.3175(4) 1.2072(4) 0.7550(4) 0.0331(18) Uani 1 1 d . . . . .
H10 H 0.2740 1.2240 0.7137 0.040 Uiso 1 1 calc R . . . .
C89 C 0.1980(4) 0.9118(4) 0.4790(4) 0.0406(19) Uani 1 1 d . . . . .
H89 H 0.2121 0.9404 0.4500 0.049 Uiso 1 1 calc R . . . .
C142 C -0.3808(4) 1.3977(4) 0.2227(4) 0.0373(18) Uani 1 1 d . . . . .
H142 H -0.3577 1.3807 0.1958 0.045 Uiso 1 1 calc R . . . .
C133 C -0.5064(3) 1.5858(4) 0.3305(3) 0.0249(15) Uani 1 1 d . . . . .
C9 C 0.3305(4) 1.1328(4) 0.7649(4) 0.0314(17) Uani 1 1 d . . . . .
H9 H 0.2951 1.0995 0.7318 0.038 Uiso 1 1 calc R . . . .
C131 C -0.1742(4) 0.9147(4) 0.6041(4) 0.0394(18) Uani 1 1 d . . . . .
H131 H -0.1631 0.9377 0.5699 0.047 Uiso 1 1 calc R . . . .
C113 C -0.5328(4) 1.2196(4) 0.4052(4) 0.0336(18) Uani 1 1 d . . . . .
H113 H -0.5785 1.2373 0.3674 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4501(3) 1.1571(4) 0.8734(3) 0.0236(15) Uani 1 1 d . . . . .
C23 C 0.4718(4) 1.4521(4) 0.6728(4) 0.0316(16) Uani 1 1 d . . . . .
H23 H 0.5036 1.4745 0.7182 0.038 Uiso 1 1 calc R . . . .
C141 C -0.3395(4) 1.4380(4) 0.2864(4) 0.0338(17) Uani 1 1 d . . . . .
H141 H -0.2888 1.4483 0.3027 0.041 Uiso 1 1 calc R . . . .
C54 C 0.3132(3) 0.9277(3) 0.1373(3) 0.0254(15) Uani 1 1 d . . . . .
C123 C -0.1398(4) 1.0927(4) 0.4793(4) 0.0417(19) Uani 1 1 d . . . . .
H123 H -0.1585 1.0834 0.4288 0.050 Uiso 1 1 calc R . . . .
C41 C -0.0330(4) 1.1943(4) -0.0658(4) 0.0298(16) Uani 1 1 d . . . . .
H41 H -0.0818 1.2121 -0.0954 0.036 Uiso 1 1 calc R . . . .
C114 C -0.3642(3) 1.3023(3) 0.5561(3) 0.0208(14) Uani 1 1 d . . . . .
C40 C -0.0206(3) 1.1187(4) -0.0613(3) 0.0282(16) Uani 1 1 d . . . . .
H40 H -0.0603 1.0863 -0.0882 0.034 Uiso 1 1 calc R . . . .
C134 C -0.4723(4) 1.6201(4) 0.2949(4) 0.0420(19) Uani 1 1 d . . . . .
H134 H -0.4449 1.5918 0.2783 0.050 Uiso 1 1 calc R . . . .
C45 C 0.1977(4) 1.4024(4) 0.0763(4) 0.0329(17) Uani 1 1 d . . . . .
H45 H 0.1925 1.4522 0.0637 0.040 Uiso 1 1 calc R . . . .
C84 C 0.1672(3) 0.9456(4) 0.5180(3) 0.0258(15) Uani 1 1 d . . . . .
C82 C 0.0905(4) 1.3126(4) 0.5215(4) 0.0367(19) Uani 1 1 d . . . . .
H82 H 0.1259 1.2948 0.5680 0.044 Uiso 1 1 calc R . . . .
C81 C 0.0843(4) 1.3878(4) 0.5097(4) 0.0391(19) Uani 1 1 d . . . . .
H81 H 0.1147 1.4202 0.5476 0.047 Uiso 1 1 calc R . . . .
C37 C 0.0937(3) 1.2176(3) 0.0157(3) 0.0241(15) Uani 1 1 d . . . . .
C117 C -0.2664(3) 1.4015(4) 0.6582(3) 0.0269(15) Uani 1 1 d . . . . .
H117 H -0.2331 1.4340 0.6942 0.032 Uiso 1 1 calc R . . . .
C77 C -0.1565(4) 1.2042(4) 0.2349(4) 0.0355(18) Uani 1 1 d . . . . .
H77 H -0.1987 1.2217 0.1926 0.043 Uiso 1 1 calc R . . . .
C76 C -0.1435(4) 1.1287(4) 0.2429(4) 0.0352(18) Uani 1 1 d . . . . .
H76 H -0.1767 1.0959 0.2073 0.042 Uiso 1 1 calc R . . . .
C112 C -0.5201(4) 1.1448(4) 0.4112(4) 0.0342(17) Uani 1 1 d . . . . .
H112 H -0.5571 1.1123 0.3789 0.041 Uiso 1 1 calc R . . . .
C132 C -0.4340(3) 1.4799(3) 0.4476(3) 0.0234(14) Uani 1 1 d . . . . .
H13A H -0.3851 1.4998 0.4584 0.028 Uiso 1 1 calc R . . . .
H13B H -0.4528 1.5081 0.4754 0.028 Uiso 1 1 calc R . . . .
C32 C 0.6638(4) 1.0652(3) 0.8807(4) 0.0283(16) Uani 1 1 d . . . . .
H32 H 0.6161 1.0443 0.8533 0.034 Uiso 1 1 calc R . . . .
C108 C -0.0717(4) 1.6117(4) 0.1735(4) 0.0397(18) Uani 1 1 d . . . . .
H108 H -0.0389 1.5818 0.1654 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8053(4) 1.1280(4) 0.9614(4) 0.0345(17) Uani 1 1 d . . . . .
H35 H 0.8526 1.1498 0.9882 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2013(3) 1.0390(3) 0.0736(3) 0.0240(15) Uani 1 1 d . . . . .
H47A H 0.1933 1.0209 0.0258 0.029 Uiso 1 1 calc R . . . .
H47B H 0.1689 1.0113 0.0874 0.029 Uiso 1 1 calc R . . . .
C18 C 0.3952(3) 1.4432(3) 0.6506(3) 0.0264(15) Uani 1 1 d . . . . .
C87 C 0.1873(4) 0.7941(4) 0.5238(4) 0.041(2) Uani 1 1 d . . . . .
H87 H 0.1931 0.7431 0.5252 0.049 Uiso 1 1 calc R . . . .
C122 C -0.0709(4) 1.1273(4) 0.5196(5) 0.043(2) Uani 1 1 d . . . . .
H122 H -0.0424 1.1403 0.4967 0.052 Uiso 1 1 calc R . . . .
C75 C -0.0802(4) 1.1036(4) 0.3047(3) 0.0349(18) Uani 1 1 d . . . . .
H75 H -0.0710 1.0531 0.3114 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4225(3) 1.4681(3) 0.8025(3) 0.0253(15) Uani 1 1 d . . . . .
H11A H 0.4715 1.4861 0.8115 0.030 Uiso 1 1 calc R . . . .
H11B H 0.4071 1.4967 0.8330 0.030 Uiso 1 1 calc R . . . .
C109 C -0.4144(3) 1.2443(3) 0.5059(3) 0.0208(14) Uani 1 1 d . . . . .
C42 C 0.1514(3) 1.2766(3) 0.0550(3) 0.0258(15) Uani 1 1 d . . . . .
C140 C -0.3742(4) 1.4630(4) 0.3260(3) 0.0295(16) Uani 1 1 d . . . . .
H140 H -0.3465 1.4900 0.3694 0.035 Uiso 1 1 calc R . . . .
C97 C -0.0910(4) 1.4357(4) 0.1466(3) 0.0299(16) Uani 1 1 d . . . . .
C48 C 0.3537(4) 1.0736(3) 0.1076(4) 0.0292(16) Uani 1 1 d . . . . .
C88 C 0.2086(4) 0.8361(4) 0.4816(4) 0.0433(19) Uani 1 1 d . . . . .
H88 H 0.2300 0.8141 0.4551 0.052 Uiso 1 1 calc R . . . .
C60 C 0.0665(3) 1.4504(3) -0.0558(3) 0.0236(14) Uani 1 1 d . . . . .
H60A H 0.1105 1.4725 -0.0554 0.028 Uiso 1 1 calc R . . . .
H60B H 0.0561 1.4768 -0.0205 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3895(4) 1.6159(4) 0.6636(4) 0.0385(18) Uani 1 1 d . . . . .
H13 H 0.4188 1.5889 0.6483 0.046 Uiso 1 1 calc R . . . .
C31 C 0.6922(3) 1.0799(3) 0.9566(3) 0.0242(15) Uani 1 1 d . . . . .
C44 C 0.2605(4) 1.3781(4) 0.1393(4) 0.0347(18) Uani 1 1 d . . . . .
H44 H 0.2980 1.4112 0.1696 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7770(4) 1.1125(4) 0.8873(4) 0.0364(17) Uani 1 1 d . . . . .
H34 H 0.8060 1.1231 0.8644 0.044 Uiso 1 1 calc R . . . .
C103 C -0.1254(4) 1.5796(3) 0.1880(3) 0.0267(15) Uani 1 1 d . . . . .
C61 C -0.0308(3) 1.5548(4) -0.1640(3) 0.0264(15) Uani 1 1 d . . . . .
C36 C 0.7626(4) 1.1110(4) 0.9967(4) 0.0346(17) Uani 1 1 d . . . . .
H36 H 0.7819 1.1207 1.0471 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7070(4) 1.0818(4) 0.8464(4) 0.0323(17) Uani 1 1 d . . . . .
H33 H 0.6884 1.0721 0.7961 0.039 Uiso 1 1 calc R . . . .
C125 C -0.1549(4) 1.0867(4) 0.5888(4) 0.0296(16) Uani 1 1 d . . . . .
C78 C -0.0034(3) 1.2883(4) 0.4007(3) 0.0261(15) Uani 1 1 d . . . . .
C58 C 0.3384(4) 0.8221(4) 0.0818(5) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.3513 0.8026 0.0474 0.054 Uiso 1 1 calc R . . . .
C143 C -0.4553(4) 1.3820(4) 0.1982(4) 0.0387(19) Uani 1 1 d . . . . .
H143 H -0.4824 1.3547 0.1548 0.046 Uiso 1 1 calc R . . . .
C1 C 0.4774(3) 1.2924(3) 0.9144(3) 0.0234(15) Uani 1 1 d . . . . .
C124 C -0.1815(4) 1.0717(4) 0.5140(4) 0.0324(17) Uani 1 1 d . . . . .
H124 H -0.2275 1.0474 0.4869 0.039 Uiso 1 1 calc R . . . .
C90 C 0.2120(4) 1.0886(4) 0.4850(4) 0.0322(17) Uani 1 1 d . . . . .
C119 C -0.3056(3) 1.0660(3) 0.5738(4) 0.0273(15) Uani 1 1 d . . . . .
H11C H -0.3171 1.0457 0.5257 0.033 Uiso 1 1 calc R . . . .
H11D H -0.3346 1.0389 0.5923 0.033 Uiso 1 1 calc R . . . .
C96 C -0.0670(4) 1.4679(3) 0.2950(3) 0.0286(16) Uani 1 1 d . . . . .
H96A H -0.0173 1.4858 0.3062 0.034 Uiso 1 1 calc R . . . .
H96B H -0.0838 1.4961 0.3245 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3498(4) 1.5790(4) 0.6924(3) 0.0282(16) Uani 1 1 d . . . . .
C27 C 0.7033(4) 0.8547(4) 1.1108(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.7233 0.8374 1.1594 0.051 Uiso 1 1 calc R . . . .
C139 C -0.4503(3) 1.4483(4) 0.3016(3) 0.0262(15) Uani 1 1 d . . . . .
C21 C 0.4544(5) 1.3938(4) 0.5602(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.4739 1.3776 0.5299 0.055 Uiso 1 1 calc R . . . .
C64 C -0.0552(5) 1.7059(4) -0.1817(4) 0.045(2) Uani 1 1 d . . . . .
H64 H -0.0631 1.7567 -0.1864 0.054 Uiso 1 1 calc R . . . .
C49 C 0.3324(4) 1.0739(4) 0.0320(4) 0.0389(19) Uani 1 1 d . . . . .
H49 H 0.2882 1.0503 -0.0019 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5010(4) 1.4276(4) 0.6272(4) 0.0385(18) Uani 1 1 d . . . . .
H22 H 0.5520 1.4341 0.6421 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6600(4) 0.9556(4) 1.0242(4) 0.0321(17) Uani 1 1 d . . . . .
C66 C 0.0261(4) 1.6012(4) -0.1558(4) 0.042(2) Uani 1 1 d . . . . .
H66 H 0.0730 1.5816 -0.1446 0.050 Uiso 1 1 calc R . . . .
C65 C 0.0152(5) 1.6766(4) -0.1640(4) 0.053(2) Uani 1 1 d . . . . .
H65 H 0.0545 1.7076 -0.1577 0.064 Uiso 1 1 calc R . . . .
C68 C 0.0900(4) 1.4383(4) -0.2009(4) 0.0407(18) Uani 1 1 d . . . . .
H68 H 0.1247 1.4625 -0.1579 0.049 Uiso 1 1 calc R . . . .
C130 C -0.1698(4) 0.8381(4) 0.6107(4) 0.045(2) Uani 1 1 d . . . . .
H130 H -0.1555 0.8101 0.5814 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6877(4) 0.8060(4) 1.0543(5) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.6969 0.7558 1.0643 0.061 Uiso 1 1 calc R . . . .
C63 C -0.1125(4) 1.6592(4) -0.1920(4) 0.043(2) Uani 1 1 d . . . . .
H63 H -0.1600 1.6784 -0.2052 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3870(5) 1.6926(4) 0.6568(4) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.4145 1.7166 0.6375 0.055 Uiso 1 1 calc R . . . .
C136 C -0.5178(5) 1.7363(4) 0.3063(4) 0.044(2) Uani 1 1 d . . . . .
H136 H -0.5220 1.7871 0.2979 0.053 Uiso 1 1 calc R . . . .
C43 C 0.2670(4) 1.3041(4) 0.1568(4) 0.0376(19) Uani 1 1 d . . . . .
H43 H 0.3100 1.2879 0.1991 0.045 Uiso 1 1 calc R . . . .
C83 C 0.0551(4) 1.0525(4) 0.4309(3) 0.0311(16) Uani 1 1 d . . . . .
H83A H 0.0551 1.0307 0.3877 0.037 Uiso 1 1 calc R . . . .
H83B H 0.0183 1.0264 0.4400 0.037 Uiso 1 1 calc R . . . .
C121 C -0.0441(4) 1.1425(4) 0.5949(5) 0.047(2) Uani 1 1 d . . . . .
H121 H 0.0021 1.1664 0.6222 0.056 Uiso 1 1 calc R . . . .
C67 C 0.0168(4) 1.4248(4) -0.2127(4) 0.0314(16) Uani 1 1 d . . . . .
C51 C 0.4426(5) 1.1446(5) 0.0568(5) 0.057(2) Uani 1 1 d . . . . .
H51 H 0.4722 1.1684 0.0398 0.068 Uiso 1 1 calc R . . . .
C19 C 0.3496(4) 1.4078(4) 0.5832(4) 0.0348(17) Uani 1 1 d . . . . .
H19 H 0.2987 1.4002 0.5682 0.042 Uiso 1 1 calc R . . . .
C50 C 0.3770(5) 1.1093(4) 0.0073(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.3625 1.1092 -0.0431 0.059 Uiso 1 1 calc R . . . .
C99 C 0.0145(5) 1.4065(5) 0.1279(5) 0.056(2) Uani 1 1 d . . . . .
H99 H 0.0662 1.4081 0.1445 0.068 Uiso 1 1 calc R . . . .
C55 C 0.2999(4) 0.8799(4) 0.1830(4) 0.0403(19) Uani 1 1 d . . . . .
H55 H 0.2869 0.8989 0.2175 0.048 Uiso 1 1 calc R . . . .
C91 C 0.2027(5) 1.0822(4) 0.4125(4) 0.043(2) Uani 1 1 d . . . . .
H91 H 0.1624 1.0555 0.3762 0.051 Uiso 1 1 calc R . . . .
C126 C -0.1947(4) 0.9569(4) 0.6473(4) 0.0358(18) Uani 1 1 d . . . . .
C98 C -0.0139(4) 1.4398(4) 0.1697(4) 0.0415(19) Uani 1 1 d . . . . .
H98 H 0.0183 1.4648 0.2132 0.050 Uiso 1 1 calc R . . . .
C120 C -0.0859(4) 1.1222(4) 0.6287(4) 0.0382(18) Uani 1 1 d . . . . .
H120 H -0.0676 1.1325 0.6789 0.046 Uiso 1 1 calc R . . . .
C69 C 0.1110(5) 1.4157(4) -0.2532(5) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.1597 1.4247 -0.2450 0.067 Uiso 1 1 calc R . . . .
C62 C -0.1008(4) 1.5839(4) -0.1832(4) 0.0352(17) Uani 1 1 d . . . . .
H62 H -0.1404 1.5528 -0.1902 0.042 Uiso 1 1 calc R . . . .
C144 C -0.4905(4) 1.4068(4) 0.2378(3) 0.0338(17) Uani 1 1 d . . . . .
H144 H -0.5410 1.3955 0.2215 0.041 Uiso 1 1 calc R . . . .
C86 C 0.1575(5) 0.8270(5) 0.5640(5) 0.054(2) Uani 1 1 d . . . . .
H86 H 0.1440 0.7984 0.5934 0.065 Uiso 1 1 calc R . . . .
C53 C 0.4200(4) 1.1101(4) 0.1579(4) 0.0387(18) Uani 1 1 d . . . . .
H53 H 0.4342 1.1112 0.2083 0.046 Uiso 1 1 calc R . . . .
C129 C -0.1867(4) 0.8042(4) 0.6606(5) 0.050(2) Uani 1 1 d . . . . .
H129 H -0.1839 0.7530 0.6653 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3788(5) 1.3839(5) 0.5383(4) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.3474 1.3611 0.4932 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5402(3) 1.0576(4) 0.9394(3) 0.0286(16) Uani 1 1 d . . . . .
H24A H 0.5299 1.0341 0.8930 0.034 Uiso 1 1 calc R . . . .
H24B H 0.5115 1.0322 0.9593 0.034 Uiso 1 1 calc R . . . .
C85 C 0.1477(4) 0.9024(5) 0.5608(4) 0.048(2) Uani 1 1 d . . . . .
H85 H 0.1275 0.9244 0.5883 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3057(4) 1.6199(4) 0.7148(4) 0.0412(19) Uani 1 1 d . . . . .
H17 H 0.2778 1.5965 0.7340 0.049 Uiso 1 1 calc R . . . .
C30 C 0.6456(4) 0.9052(4) 0.9681(4) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.6267 0.9219 0.9194 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3435(4) 1.7319(4) 0.6788(4) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.3406 1.7831 0.6739 0.052 Uiso 1 1 calc R . . . .
C29 C 0.6584(5) 0.8317(4) 0.9828(5) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.6473 0.7987 0.9441 0.071 Uiso 1 1 calc R . . . .
C16 C 0.3043(5) 1.6961(5) 0.7080(4) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.2758 1.7237 0.7237 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4645(4) 1.1446(4) 0.1324(5) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.5091 1.1678 0.1659 0.060 Uiso 1 1 calc R . . . .
C26 C 0.6896(4) 0.9299(4) 1.0964(4) 0.0400(19) Uani 1 1 d . . . . .
H26 H 0.7003 0.9627 1.1351 0.048 Uiso 1 1 calc R . . . .
C56 C 0.3059(5) 0.8045(4) 0.1774(4) 0.047(2) Uani 1 1 d . . . . .
H56 H 0.2963 0.7730 0.2077 0.056 Uiso 1 1 calc R . . . .
C57 C 0.3259(4) 0.7755(4) 0.1274(4) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.3309 0.7246 0.1246 0.051 Uiso 1 1 calc R . . . .
C107 C -0.0663(5) 1.6865(4) 0.1708(4) 0.048(2) Uani 1 1 d . . . . .
H107 H -0.0306 1.7073 0.1600 0.057 Uiso 1 1 calc R . . . .
C135 C -0.4774(4) 1.6950(4) 0.2830(4) 0.047(2) Uani 1 1 d . . . . .
H135 H -0.4533 1.7171 0.2592 0.057 Uiso 1 1 calc R . . . .
C92 C 0.2546(5) 1.1163(5) 0.3959(5) 0.056(2) Uani 1 1 d . . . . .
H92 H 0.2485 1.1123 0.3481 0.067 Uiso 1 1 calc R . . . .
C138 C -0.5473(5) 1.6288(4) 0.3532(4) 0.051(2) Uani 1 1 d . . . . .
H138 H -0.5717 1.6065 0.3766 0.062 Uiso 1 1 calc R . . . .
C102 C -0.1377(5) 1.3985(4) 0.0815(4) 0.045(2) Uani 1 1 d . . . . .
H102 H -0.1892 1.3950 0.0656 0.054 Uiso 1 1 calc R . . . .
C106 C -0.1131(5) 1.7313(4) 0.1840(4) 0.046(2) Uani 1 1 d . . . . .
H106 H -0.1099 1.7823 0.1810 0.055 Uiso 1 1 calc R . . . .
C95 C 0.2719(4) 1.1296(4) 0.5380(4) 0.043(2) Uani 1 1 d . . . . .
H95 H 0.2784 1.1348 0.5859 0.052 Uiso 1 1 calc R . . . .
C104 C -0.1709(4) 1.6254(4) 0.2022(5) 0.052(2) Uani 1 1 d . . . . .
H104 H -0.2071 1.6050 0.2125 0.063 Uiso 1 1 calc R . . . .
C100 C -0.0316(7) 1.3716(5) 0.0630(6) 0.071(3) Uani 1 1 d . . . . .
H100 H -0.0118 1.3514 0.0344 0.086 Uiso 1 1 calc R . . . .
C137 C -0.5531(6) 1.7034(5) 0.3426(5) 0.065(3) Uani 1 1 d . . . . .
H137 H -0.5803 1.7317 0.3594 0.078 Uiso 1 1 calc R . . . .
C127 C -0.2112(5) 0.9220(5) 0.6985(4) 0.050(2) Uani 1 1 d . . . . .
H127 H -0.2243 0.9498 0.7287 0.060 Uiso 1 1 calc R . . . .
C128 C -0.2078(5) 0.8452(5) 0.7039(5) 0.062(3) Uani 1 1 d . . . . .
H128 H -0.2200 0.8216 0.7370 0.074 Uiso 1 1 calc R . . . .
C105 C -0.1642(5) 1.7016(5) 0.2014(5) 0.063(3) Uani 1 1 d . . . . .
H105 H -0.1944 1.7320 0.2128 0.076 Uiso 1 1 calc R . . . .
C72 C -0.0335(4) 1.3870(4) -0.2773(4) 0.043(2) Uani 1 1 d . . . . .
H72 H -0.0821 1.3765 -0.2857 0.052 Uiso 1 1 calc R . . . .
C101 C -0.1075(7) 1.3663(5) 0.0398(5) 0.066(3) Uani 1 1 d . . . . .
H101 H -0.1389 1.3412 -0.0039 0.079 Uiso 1 1 calc R . . . .
C93 C 0.3138(5) 1.1550(5) 0.4481(6) 0.066(3) Uani 1 1 d . . . . .
H93 H 0.3485 1.1762 0.4361 0.079 Uiso 1 1 calc R . . . .
C94 C 0.3229(5) 1.1633(5) 0.5180(6) 0.061(3) Uani 1 1 d . . . . .
H94 H 0.3630 1.1913 0.5529 0.073 Uiso 1 1 calc R . . . .
C70 C 0.0604(6) 1.3805(6) -0.3162(5) 0.067(3) Uani 1 1 d . . . . .
H70 H 0.0747 1.3667 -0.3513 0.080 Uiso 1 1 calc R . . . .
C71 C -0.0114(6) 1.3651(5) -0.3290(4) 0.064(3) Uani 1 1 d . . . . .
H71 H -0.0450 1.3401 -0.3720 0.077 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'
S S 0.1246 0.1234 '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
C60 P3 S4 111.2(2) . . ?
C61 P3 S4 114.4(2) . . ?
C61 P3 C60 103.3(3) . . ?
C67 P3 S4 114.1(2) . . ?
C67 P3 C60 106.6(3) . . ?
C67 P3 C61 106.5(3) . . ?
C54 P4 S3 114.3(2) . . ?
C54 P4 C47 102.6(3) . . ?
C47 P4 S3 112.1(2) . . ?
C48 P4 S3 114.0(2) . . ?
C48 P4 C54 107.5(3) . . ?
C48 P4 C47 105.2(3) . . ?
C31 P2 S2 114.0(2) . . ?
C31 P2 C24 107.5(3) . . ?
C25 P2 S2 114.7(2) . . ?
C25 P2 C31 105.1(3) . . ?
C25 P2 C24 104.2(3) . . ?
C24 P2 S2 110.6(2) . . ?
C133 P8 S8 114.4(2) . . ?
C133 P8 C132 104.2(3) . . ?
C133 P8 C139 106.3(3) . . ?
C132 P8 S8 110.6(2) . . ?
C132 P8 C139 106.0(3) . . ?
C139 P8 S8 114.6(2) . . ?
C18 P1 S1 113.8(2) . . ?
C18 P1 C11 107.4(3) . . ?
C18 P1 C12 106.3(3) . . ?
C11 P1 S1 111.2(2) . . ?
C12 P1 S1 114.4(2) . . ?
C12 P1 C11 102.9(3) . . ?
C97 P6 S6 113.5(2) . . ?
C97 P6 C96 106.3(3) . . ?
C103 P6 S6 114.1(2) . . ?
C103 P6 C97 108.1(3) . . ?
C103 P6 C96 101.0(3) . . ?
C96 P6 S6 112.8(3) . . ?
C84 P5 S5 114.5(2) . . ?
C84 P5 C83 103.7(3) . . ?
C90 P5 S5 113.5(3) . . ?
C90 P5 C84 107.9(3) . . ?
C90 P5 C83 105.3(3) . . ?
C83 P5 S5 111.1(2) . . ?
C125 P7 S7 113.6(2) . . ?
C125 P7 C119 106.4(3) . . ?
C119 P7 S7 112.7(2) . . ?
C126 P7 S7 114.7(3) . . ?
C126 P7 C125 107.1(3) . . ?
C126 P7 C119 101.5(3) . . ?
C5 N1 C1 120.7(6) . . ?
C118 N14 C114 120.8(5) . . ?
C38 N7 H7 118.9 . . ?
C38 N7 C47 122.2(5) . . ?
C47 N7 H7 118.9 . . ?
C41 N5 C37 120.1(6) . . ?
C10 N2 C6 120.4(6) . . ?
C113 N13 C109 120.9(6) . . ?
C77 N9 C73 121.3(6) . . ?
C74 N11 H11 118.7 . . ?
C74 N11 C83 122.6(5) . . ?
C83 N11 H11 118.7 . . ?
C110 N15 H15A 118.6 . . ?
C110 N15 C119 122.7(5) . . ?
C119 N15 H15A 118.6 . . ?
C82 N10 C78 120.2(6) . . ?
C115 N16 H16A 118.5 . . ?
C115 N16 C132 123.1(5) . . ?
C132 N16 H16A 118.5 . . ?
C79 N12 H12 118.9 . . ?
C79 N12 C96 122.2(5) . . ?
C96 N12 H12 118.9 . . ?
C7 N4 H4 118.8 . . ?
C7 N4 C24 122.4(5) . . ?
C24 N4 H4 118.8 . . ?
C43 N6 C42 119.9(6) . . ?
C2 N3 H3 119.6 . . ?
C2 N3 C11 120.8(5) . . ?
C11 N3 H3 119.6 . . ?
C46 N8 H8 119.3 . . ?
C46 N8 C60 121.4(5) . . ?
C60 N8 H8 119.3 . . ?
N3 C2 C3 121.9(6) . . ?
N3 C2 C1 120.7(5) . . ?
C3 C2 C1 117.4(5) . . ?
N16 C115 C116 121.5(6) . . ?
N16 C115 C114 121.8(5) . . ?
C116 C115 C114 116.6(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3A 119.4 . . ?
N11 C74 C73 121.1(5) . . ?
N11 C74 C75 121.6(6) . . ?
C75 C74 C73 117.3(5) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C112 C111 C110 120.3(6) . . ?
N14 C118 H118 118.9 . . ?
N14 C118 C117 122.2(6) . . ?
C117 C118 H118 118.9 . . ?
N7 C38 C39 121.7(6) . . ?
N7 C38 C37 121.4(5) . . ?
C39 C38 C37 116.9(5) . . ?
C9 C8 H8A 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C7 C8 H8A 119.7 . . ?
C3 C4 H4A 121.0 . . ?
C3 C4 C5 118.0(6) . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C81 C80 C79 120.2(6) . . ?
N12 C79 C80 120.4(6) . . ?
N12 C79 C78 122.1(5) . . ?
C80 C79 C78 117.4(5) . . ?
N9 C73 C74 119.7(5) . . ?
N9 C73 C78 116.6(5) . . ?
C74 C73 C78 123.7(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
N8 C46 C45 121.2(6) . . ?
N8 C46 C42 121.4(5) . . ?
C45 C46 C42 117.3(5) . . ?
N15 C110 C111 121.0(6) . . ?
N15 C110 C109 122.0(5) . . ?
C111 C110 C109 117.0(5) . . ?
C115 C116 H116 119.7 . . ?
C117 C116 C115 120.7(6) . . ?
C117 C116 H116 119.7 . . ?
C54 C59 H59 119.8 . . ?
C54 C59 C58 120.3(7) . . ?
C58 C59 H59 119.8 . . ?
N2 C6 C7 120.7(5) . . ?
N2 C6 C1 116.3(5) . . ?
C7 C6 C1 122.9(5) . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C9 121.9(6) . . ?
C9 C10 H10 119.0 . . ?
C84 C89 H89 119.2 . . ?
C84 C89 C88 121.6(7) . . ?
C88 C89 H89 119.2 . . ?
C141 C142 H142 119.4 . . ?
C143 C142 H142 119.4 . . ?
C143 C142 C141 121.2(7) . . ?
C134 C133 P8 123.0(5) . . ?
C134 C133 C138 117.7(7) . . ?
C138 C133 P8 119.3(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C130 C131 H131 119.5 . . ?
C126 C131 H131 119.5 . . ?
C126 C131 C130 121.0(8) . . ?
N13 C113 H113 118.9 . . ?
N13 C113 C112 122.3(6) . . ?
C112 C113 H113 118.9 . . ?
N4 C7 C8 121.8(6) . . ?
N4 C7 C6 121.4(5) . . ?
C8 C7 C6 116.7(5) . . ?
C18 C23 H23 119.9 . . ?
C18 C23 C22 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C142 C141 H141 120.5 . . ?
C142 C141 C140 119.1(7) . . ?
C140 C141 H141 120.5 . . ?
C59 C54 P4 122.7(5) . . ?
C59 C54 C55 118.6(6) . . ?
C55 C54 P4 118.6(5) . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.2(7) . . ?
C124 C123 H123 119.9 . . ?
N5 C41 H41 119.1 . . ?
N5 C41 C40 121.9(6) . . ?
C40 C41 H41 119.1 . . ?
N14 C114 C115 120.3(5) . . ?
N14 C114 C109 116.4(5) . . ?
C115 C114 C109 123.3(5) . . ?
C39 C40 C41 119.1(6) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C133 C134 H134 119.1 . . ?
C133 C134 C135 121.8(7) . . ?
C135 C134 H134 119.1 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
C89 C84 P5 122.2(5) . . ?
C85 C84 P5 119.6(6) . . ?
C85 C84 C89 118.2(7) . . ?
N10 C82 H82 118.8 . . ?
N10 C82 C81 122.4(6) . . ?
C81 C82 H82 118.8 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.8(6) . . ?
C82 C81 H81 120.6 . . ?
N5 C37 C38 121.2(5) . . ?
N5 C37 C42 115.2(5) . . ?
C38 C37 C42 123.6(5) . . ?
C118 C117 C116 119.2(6) . . ?
C118 C117 H117 120.4 . . ?
C116 C117 H117 120.4 . . ?
N9 C77 H77 118.9 . . ?
N9 C77 C76 122.3(6) . . ?
C76 C77 H77 118.9 . . ?
C77 C76 H76 120.8 . . ?
C75 C76 C77 118.4(6) . . ?
C75 C76 H76 120.8 . . ?
C111 C112 H112 120.5 . . ?
C113 C112 C111 119.1(6) . . ?
C113 C112 H112 120.5 . . ?
P8 C132 H13A 109.9 . . ?
P8 C132 H13B 109.9 . . ?
N16 C132 P8 109.1(4) . . ?
N16 C132 H13A 109.9 . . ?
N16 C132 H13B 109.9 . . ?
H13A C132 H13B 108.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C103 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C107 C108 C103 120.8(7) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
P4 C47 H47A 109.7 . . ?
P4 C47 H47B 109.7 . . ?
N7 C47 P4 109.8(4) . . ?
N7 C47 H47A 109.7 . . ?
N7 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C23 C18 P1 121.9(5) . . ?
C19 C18 P1 119.6(5) . . ?
C19 C18 C23 118.5(7) . . ?
C88 C87 H87 119.9 . . ?
C88 C87 C86 120.2(7) . . ?
C86 C87 H87 119.9 . . ?
C123 C122 H122 120.2 . . ?
C123 C122 C121 119.5(8) . . ?
C121 C122 H122 120.2 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(6) . . ?
C76 C75 H75 119.5 . . ?
P1 C11 H11A 109.8 . . ?
P1 C11 H11B 109.8 . . ?
N3 C11 P1 109.5(4) . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N13 C109 C110 120.3(5) . . ?
N13 C109 C114 116.1(5) . . ?
C110 C109 C114 123.6(5) . . ?
N6 C42 C46 121.0(5) . . ?
N6 C42 C37 115.6(5) . . ?
C46 C42 C37 123.4(5) . . ?
C141 C140 H140 119.6 . . ?
C141 C140 C139 120.8(6) . . ?
C139 C140 H140 119.6 . . ?
C98 C97 P6 122.0(5) . . ?
C102 C97 P6 118.8(6) . . ?
C102 C97 C98 119.1(7) . . ?
C49 C48 P4 122.1(5) . . ?
C49 C48 C53 119.4(7) . . ?
C53 C48 P4 118.5(6) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 C89 119.0(8) . . ?
C87 C88 H88 120.5 . . ?
P3 C60 H60A 110.1 . . ?
P3 C60 H60B 110.1 . . ?
N8 C60 P3 108.2(4) . . ?
N8 C60 H60A 110.1 . . ?
N8 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(8) . . ?
C14 C13 H13 119.2 . . ?
C32 C31 P2 121.9(5) . . ?
C36 C31 P2 118.3(5) . . ?
C36 C31 C32 119.7(6) . . ?
C45 C44 H44 120.5 . . ?
C45 C44 C43 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H34 119.4 . . ?
C108 C103 P6 123.0(5) . . ?
C104 C103 P6 118.9(6) . . ?
C104 C103 C108 117.9(6) . . ?
C66 C61 P3 120.9(5) . . ?
C66 C61 C62 119.1(6) . . ?
C62 C61 P3 120.0(5) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 C35 119.9(6) . . ?
C31 C36 H36 120.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C124 C125 P7 122.4(5) . . ?
C124 C125 C120 119.1(7) . . ?
C120 C125 P7 118.4(5) . . ?
N10 C78 C79 121.0(6) . . ?
N10 C78 C73 115.6(5) . . ?
C79 C78 C73 123.4(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.7(8) . . ?
C57 C58 H58 119.7 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.1(7) . . ?
C144 C143 H143 120.0 . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 C6 116.1(5) . . ?
C2 C1 C6 123.7(5) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.3(7) . . ?
C125 C124 H124 119.8 . . ?
C91 C90 P5 121.8(6) . . ?
C95 C90 P5 118.6(6) . . ?
C95 C90 C91 119.6(7) . . ?
P7 C119 H11C 109.7 . . ?
P7 C119 H11D 109.7 . . ?
N15 C119 P7 109.8(4) . . ?
N15 C119 H11C 109.7 . . ?
N15 C119 H11D 109.7 . . ?
H11C C119 H11D 108.2 . . ?
P6 C96 H96A 109.6 . . ?
P6 C96 H96B 109.6 . . ?
N12 C96 P6 110.4(4) . . ?
N12 C96 H96A 109.6 . . ?
N12 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C13 C12 P1 123.0(5) . . ?
C13 C12 C17 118.7(7) . . ?
C17 C12 P1 118.2(6) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C140 C139 P8 121.5(5) . . ?
C144 C139 P8 119.3(5) . . ?
C144 C139 C140 119.1(6) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(7) . . ?
C50 C49 H49 120.0 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C30 C25 P2 122.0(5) . . ?
C26 C25 P2 119.5(6) . . ?
C26 C25 C30 118.5(7) . . ?
C61 C66 H66 119.5 . . ?
C61 C66 C65 121.1(7) . . ?
C65 C66 H66 119.5 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.5(8) . . ?
C66 C65 H65 120.2 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.3(8) . . ?
C131 C130 H130 120.3 . . ?
C129 C130 C131 119.4(8) . . ?
C129 C130 H130 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.9(7) . . ?
C62 C63 H63 119.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(7) . . ?
C137 C136 H136 119.9 . . ?
N6 C43 C44 122.8(6) . . ?
N6 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
P5 C83 H83A 109.8 . . ?
P5 C83 H83B 109.8 . . ?
N11 C83 P5 109.2(4) . . ?
N11 C83 H83A 109.8 . . ?
N11 C83 H83B 109.8 . . ?
H83A C83 H83B 108.3 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0(7) . . ?
C120 C121 H121 120.0 . . ?
C68 C67 P3 122.3(5) . . ?
C72 C67 P3 119.4(6) . . ?
C72 C67 C68 118.3(7) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(8) . . ?
C52 C51 H51 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(8) . . ?
C51 C50 H50 119.7 . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
C100 C99 C98 121.3(9) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(7) . . ?
C56 C55 H55 119.8 . . ?
C90 C91 H91 120.4 . . ?
C92 C91 C90 119.1(8) . . ?
C92 C91 H91 120.4 . . ?
C131 C126 P7 122.8(6) . . ?
C131 C126 C127 119.3(7) . . ?
C127 C126 P7 117.9(6) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 C97 119.8(8) . . ?
C99 C98 H98 120.1 . . ?
C125 C120 H120 119.6 . . ?
C121 C120 C125 120.9(7) . . ?
C121 C120 H120 119.6 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(9) . . ?
C70 C69 H69 119.9 . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C143 C144 H144 120.1 . . ?
C139 C144 C143 119.8(7) . . ?
C139 C144 H144 120.1 . . ?
C87 C86 H86 120.1 . . ?
C87 C86 C85 119.8(8) . . ?
C85 C86 H86 120.1 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.8(7) . . ?
C52 C53 H53 120.1 . . ?
C130 C129 H129 119.7 . . ?
C130 C129 C128 120.5(8) . . ?
C128 C129 H129 119.7 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
P2 C24 H24A 110.2 . . ?
P2 C24 H24B 110.2 . . ?
N4 C24 P2 107.6(4) . . ?
N4 C24 H24A 110.2 . . ?
N4 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C84 C85 C86 121.1(8) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C12 C17 H17 120.7 . . ?
C16 C17 C12 118.7(8) . . ?
C16 C17 H17 120.7 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.1(7) . . ?
C29 C30 H30 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29 119.8 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.0(8) . . ?
C15 C16 H16 119.0 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(8) . . ?
C53 C52 H52 119.8 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(8) . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C108 C107 H107 119.8 . . ?
C108 C107 C106 120.4(8) . . ?
C106 C107 H107 119.8 . . ?
C134 C135 H135 120.3 . . ?
C136 C135 C134 119.4(8) . . ?
C136 C135 H135 120.3 . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.2(9) . . ?
C93 C92 H92 119.4 . . ?
C133 C138 H138 119.0 . . ?
C137 C138 C133 121.9(8) . . ?
C137 C138 H138 119.0 . . ?
C97 C102 H102 120.1 . . ?
C97 C102 C101 119.8(8) . . ?
C101 C102 H102 120.1 . . ?
C107 C106 H106 119.9 . . ?
C105 C106 C107 120.3(7) . . ?
C105 C106 H106 119.9 . . ?
C90 C95 H95 120.5 . . ?
C90 C95 C94 118.9(8) . . ?
C94 C95 H95 120.5 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.3(8) . . ?
C105 C104 H104 119.3 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.7(9) . . ?
C101 C100 H100 120.1 . . ?
C136 C137 H137 120.6 . . ?
C138 C137 C136 118.9(8) . . ?
C138 C137 H137 120.6 . . ?
C126 C127 H127 120.3 . . ?
C128 C127 C126 119.3(8) . . ?
C128 C127 H127 120.3 . . ?
C129 C128 C127 120.4(9) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C106 C105 C104 119.3(8) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.5(8) . . ?
C71 C72 H72 119.7 . . ?
C102 C101 H101 119.9 . . ?
C100 C101 C102 120.2(8) . . ?
C100 C101 H101 119.9 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.6(9) . . ?
C94 C93 H93 119.7 . . ?
C95 C94 H94 119.7 . . ?
C93 C94 C95 120.5(9) . . ?
C93 C94 H94 119.7 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(9) . . ?
C71 C70 H70 119.4 . . ?
C72 C71 H71 120.2 . . ?
C70 C71 C72 119.5(8) . . ?
C70 C71 H71 120.2 . . ?
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
P3 S4 1.947(2) . ?
P3 C60 1.828(6) . ?
P3 C61 1.813(7) . ?
P3 C67 1.800(7) . ?
S3 P4 1.954(2) . ?
P4 C54 1.810(7) . ?
P4 C47 1.818(5) . ?
P4 C48 1.803(7) . ?
P2 S2 1.950(2) . ?
P2 C31 1.820(7) . ?
P2 C25 1.802(7) . ?
P2 C24 1.832(6) . ?
S8 P8 1.953(2) . ?
P8 C133 1.814(7) . ?
P8 C132 1.815(6) . ?
P8 C139 1.823(7) . ?
P1 S1 1.952(2) . ?
P1 C18 1.806(7) . ?
P1 C11 1.824(6) . ?
P1 C12 1.810(7) . ?
S5 P5 1.951(3) . ?
P6 S6 1.950(3) . ?
P6 C97 1.809(7) . ?
P6 C103 1.804(6) . ?
P6 C96 1.815(6) . ?
P5 C84 1.813(7) . ?
P5 C90 1.807(7) . ?
P5 C83 1.819(6) . ?
P7 S7 1.948(3) . ?
P7 C125 1.826(7) . ?
P7 C119 1.834(6) . ?
P7 C126 1.804(7) . ?
N1 C5 1.324(8) . ?
N1 C1 1.346(7) . ?
N14 C118 1.328(8) . ?
N14 C114 1.345(7) . ?
N7 H7 0.8600 . ?
N7 C38 1.365(7) . ?
N7 C47 1.431(7) . ?
N5 C41 1.332(8) . ?
N5 C37 1.348(8) . ?
N2 C6 1.343(7) . ?
N2 C10 1.342(8) . ?
N13 C113 1.324(8) . ?
N13 C109 1.352(7) . ?
N9 C73 1.345(7) . ?
N9 C77 1.323(8) . ?
N11 H11 0.8600 . ?
N11 C74 1.363(7) . ?
N11 C83 1.429(8) . ?
N15 H15A 0.8600 . ?
N15 C110 1.363(7) . ?
N15 C119 1.431(8) . ?
N10 C82 1.334(8) . ?
N10 C78 1.346(7) . ?
N16 H16A 0.8600 . ?
N16 C115 1.369(7) . ?
N16 C132 1.424(7) . ?
N12 H12 0.8600 . ?
N12 C79 1.366(7) . ?
N12 C96 1.448(8) . ?
N4 H4 0.8600 . ?
N4 C7 1.361(7) . ?
N4 C24 1.437(8) . ?
N6 C42 1.341(7) . ?
N6 C43 1.333(8) . ?
N3 H3 0.8600 . ?
N3 C2 1.381(7) . ?
N3 C11 1.437(8) . ?
N8 H8 0.8600 . ?
N8 C46 1.380(7) . ?
N8 C60 1.438(7) . ?
C2 C3 1.388(8) . ?
C2 C1 1.428(8) . ?
C115 C116 1.393(8) . ?
C115 C114 1.436(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.372(8) . ?
C74 C73 1.437(8) . ?
C74 C75 1.394(8) . ?
C111 H111 0.9300 . ?
C111 C110 1.403(8) . ?
C111 C112 1.382(9) . ?
C118 H118 0.9300 . ?
C118 C117 1.363(9) . ?
C38 C39 1.399(8) . ?
C38 C37 1.420(9) . ?
C8 H8A 0.9300 . ?
C8 C9 1.379(8) . ?
C8 C7 1.394(8) . ?
C4 H4A 0.9300 . ?
C4 C5 1.390(9) . ?
C5 H5 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.403(8) . ?
C80 C81 1.378(9) . ?
C79 C78 1.417(9) . ?
C73 C78 1.483(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(8) . ?
C46 C45 1.402(8) . ?
C46 C42 1.429(8) . ?
C110 C109 1.432(8) . ?
C116 H116 0.9300 . ?
C116 C117 1.376(8) . ?
C59 H59 0.9300 . ?
C59 C54 1.383(10) . ?
C59 C58 1.386(10) . ?
C6 C7 1.441(9) . ?
C6 C1 1.476(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(9) . ?
C89 H89 0.9300 . ?
C89 C84 1.372(9) . ?
C89 C88 1.383(10) . ?
C142 H142 0.9300 . ?
C142 C141 1.372(9) . ?
C142 C143 1.366(10) . ?
C133 C134 1.369(9) . ?
C133 C138 1.370(10) . ?
C9 H9 0.9300 . ?
C131 H131 0.9300 . ?
C131 C130 1.391(10) . ?
C131 C126 1.376(10) . ?
C113 H113 0.9300 . ?
C113 C112 1.373(9) . ?
C23 H23 0.9300 . ?
C23 C18 1.395(9) . ?
C23 C22 1.396(10) . ?
C141 H141 0.9300 . ?
C141 C140 1.380(9) . ?
C54 C55 1.394(9) . ?
C123 H123 0.9300 . ?
C123 C122 1.380(10) . ?
C123 C124 1.393(10) . ?
C41 H41 0.9300 . ?
C41 C40 1.385(9) . ?
C114 C109 1.476(8) . ?
C40 H40 0.9300 . ?
C134 H134 0.9300 . ?
C134 C135 1.373(10) . ?
C45 H45 0.9300 . ?
C45 C44 1.375(8) . ?
C84 C85 1.367(10) . ?
C82 H82 0.9300 . ?
C82 C81 1.378(10) . ?
C81 H81 0.9300 . ?
C37 C42 1.498(8) . ?
C117 H117 0.9300 . ?
C77 H77 0.9300 . ?
C77 C76 1.385(9) . ?
C76 H76 0.9300 . ?
C76 C75 1.372(8) . ?
C112 H112 0.9300 . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C31 1.399(9) . ?
C32 C33 1.391(10) . ?
C108 H108 0.9300 . ?
C108 C103 1.383(10) . ?
C108 C107 1.361(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.371(9) . ?
C35 C36 1.400(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C18 C19 1.393(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.368(10) . ?
C87 C86 1.368(11) . ?
C122 H122 0.9300 . ?
C122 C121 1.396(11) . ?
C75 H75 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C140 H140 0.9300 . ?
C140 C139 1.393(9) . ?
C97 C98 1.393(10) . ?
C97 C102 1.382(9) . ?
C48 C49 1.395(10) . ?
C48 C53 1.401(9) . ?
C88 H88 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(10) . ?
C13 C14 1.393(10) . ?
C31 C36 1.374(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.366(9) . ?
C103 C104 1.370(10) . ?
C61 C66 1.368(10) . ?
C61 C62 1.377(9) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C125 C124 1.387(9) . ?
C125 C120 1.389(9) . ?
C58 H58 0.9300 . ?
C58 C57 1.371(10) . ?
C143 H143 0.9300 . ?
C143 C144 1.387(10) . ?
C124 H124 0.9300 . ?
C90 C91 1.410(10) . ?
C90 C95 1.388(9) . ?
C119 H11C 0.9700 . ?
C119 H11D 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C12 C17 1.396(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(11) . ?
C27 C26 1.392(10) . ?
C139 C144 1.383(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(10) . ?
C21 C20 1.380(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.391(11) . ?
C64 C63 1.363(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(11) . ?
C22 H22 0.9300 . ?
C25 C30 1.386(10) . ?
C25 C26 1.382(9) . ?
C66 H66 0.9300 . ?
C66 C65 1.380(10) . ?
C65 H65 0.9300 . ?
C68 H68 0.9300 . ?
C68 C67 1.399(10) . ?
C68 C69 1.391(11) . ?
C130 H130 0.9300 . ?
C130 C129 1.371(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(11) . ?
C63 H63 0.9300 . ?
C63 C62 1.379(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(11) . ?
C136 H136 0.9300 . ?
C136 C135 1.351(10) . ?
C136 C137 1.391(11) . ?
C43 H43 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C121 H121 0.9300 . ?
C121 C120 1.375(10) . ?
C67 C72 1.398(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.377(11) . ?
C51 C52 1.392(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(10) . ?
C50 H50 0.9300 . ?
C99 H99 0.9300 . ?
C99 C98 1.378(11) . ?
C99 C100 1.358(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.379(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.393(11) . ?
C126 C127 1.397(10) . ?
C98 H98 0.9300 . ?
C120 H120 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.358(12) . ?
C62 H62 0.9300 . ?
C144 H144 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.377(11) . ?
C53 H53 0.9300 . ?
C53 C52 1.386(10) . ?
C129 H129 0.9300 . ?
C129 C128 1.373(12) . ?
C20 H20 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C85 H85 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.385(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(11) . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C52 H52 0.9300 . ?
C26 H26 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.374(11) . ?
C57 H57 0.9300 . ?
C107 H107 0.9300 . ?
C107 C106 1.367(11) . ?
C135 H135 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.354(12) . ?
C138 H138 0.9300 . ?
C138 C137 1.362(11) . ?
C102 H102 0.9300 . ?
C102 C101 1.397(12) . ?
C106 H106 0.9300 . ?
C106 C105 1.355(11) . ?
C95 H95 0.9300 . ?
C95 C94 1.419(11) . ?
C104 H104 0.9300 . ?
C104 C105 1.385(11) . ?
C100 H100 0.9300 . ?
C100 C101 1.370(13) . ?
C137 H137 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.393(11) . ?
C128 H128 0.9300 . ?
C105 H105 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.393(11) . ?
C101 H101 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.363(13) . ?
C94 H94 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.372(13) . ?
C71 H71 0.9300 . ?
