#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:14:45 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573090.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_1573090
loop_
_publ_author_name
'Lin, Jieli'
'Liu, Shihua'
'Zheng, Shunlin'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Diphosphaenones: beyond the phosphorus analogue of enones.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              20030
_journal_page_last               20038
_journal_paper_doi               10.1039/d4sc06462c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C114 H156 N8 O2 P4'
_chemical_formula_sum            'C114 H156 N8 O2 P4'
_chemical_formula_weight         1794.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.571(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.6579(4)
_cell_length_b                   15.0908(2)
_cell_length_c                   57.5737(9)
_cell_measurement_reflns_used    57650
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.3780
_cell_measurement_theta_min      3.3460
_cell_volume                     23820.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  50.00   0.50    2.04    --    0.00  38.00-180.00   58
  2  ω     -6.00  43.00   0.50    2.04    --    0.00  77.00 -30.00   98
  3  ω     50.00  89.00   0.50    2.04    --    0.00  77.00 -30.00   78
  4  ω    -44.00 -12.00   0.50    2.04    --    0.00 -57.00-150.00   64
  5  ω    -36.00   1.00   0.50    2.04    --    0.00 -57.00 -60.00   74
  6  ω    -17.00  72.00   0.50    2.04    --    0.00  38.00  30.00  178
  7  ω     29.00  87.00   0.50    2.04    --    0.00  38.00  90.00  116
  8  ω    -16.00  89.00   0.50    2.04    --    0.00  38.00-120.00  210
  9  ω      6.00 111.00   0.50    7.00    --   95.20 -30.00  30.00  210
 10  ω      6.00  32.00   0.50    7.00    --   95.20 -61.00  30.00   52
 11  ω     22.00 126.00   0.50    7.00    --   95.20 -82.00 -90.00  208
 12  ω     78.00 104.00   0.50    7.00    --   95.20 -82.00-150.00   52
 13  ω     46.00 118.00   0.50    7.00    --   95.20 -61.00  30.00  144
 14  ω     76.00 172.00   0.50    7.00    --   95.20  15.00 150.00  192
 15  ω      6.00  90.00   0.50    7.00    --   95.20 -61.00-180.00  168
 16  ω      6.00 118.00   0.50    7.00    --   95.20 -61.00 -90.00  224
 17  ω      6.00 109.00   0.50    7.00    --   95.20 -30.00 -60.00  206
 18  ω     84.00 110.00   0.50    7.00    --   95.20 -82.00  90.00   52
 19  ω     70.00 127.00   0.50    7.00    --   95.20 -82.00  30.00  114
 20  ω     97.00 123.00   0.50    7.00    --   95.20  30.00-120.00   52
 21  ω     90.00 115.00   0.50    7.00    --   95.20 -82.00 -30.00   50
 22  ω     27.00  97.00   0.50    7.00    --   95.20 -82.00-180.00  140
 23  ω      6.00  38.00   0.50    7.00    --   95.20 -82.00  30.00   64
 24  ω     93.00 119.00   0.50    7.00    --   95.20 -77.00  90.00   52
 25  ω    113.00 182.00   0.50    7.00    --   95.20   0.00  60.00  138
 26  ω     75.00 100.00   0.50    7.00    --   95.20 -82.00 120.00   50
 27  ω     18.00  43.00   0.50    7.00    --   95.20   0.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302271000
_diffrn_orient_matrix_UB_12      0.0368091000
_diffrn_orient_matrix_UB_13      0.0536032000
_diffrn_orient_matrix_UB_21      -0.0355054000
_diffrn_orient_matrix_UB_22      0.0283335000
_diffrn_orient_matrix_UB_23      -0.0226309000
_diffrn_orient_matrix_UB_31      -0.0418020000
_diffrn_orient_matrix_UB_32      -0.0275078000
_diffrn_orient_matrix_UB_33      0.0099935000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            110629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.400
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_description       block
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
TITL exp_1981_a.res in P-1 New: I2/c
CELL   27.6579   15.0908   57.5737     90.00     97.57     90.00
SPGR I2/c
# Solvent Accessible Volume =      4067
# Electrons Found in S.A.V. =       801
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.169 0.433 0.041 !       4.92 eA-3
C102 0.115 0.454 0.027 !       3.85 eA-3
C103 0.539 0.134 0.008 !       3.74 eA-3
C104 0.591 0.146 0.018 !       3.67 eA-3
C105 0.922 0.059 0.221 !       3.17 eA-3
C106 0.517 0.198 0.005 !       2.81 eA-3
C107 0.535 0.821 0.007 !       2.78 eA-3
C108 0.467 0.476 0.214 !       2.45 eA-3
C109 0.993 0.950 0.016 !       2.19 eA-3
C110 0.499 0.518 0.242 !       2.17 eA-3
C111 0.032 0.964 0.013 !       1.72 eA-3
C112 0.430 0.501-0.001 !       1.66 eA-3
C113 0.951 0.985 0.008 !       1.57 eA-3
C114 0.467 0.503 0.001 !       1.52 eA-3
C115 0.980 0.046 0.246 !       1.50 eA-3
C116 0.561 0.561 0.015 !       1.46 eA-3
C117 0.007 0.051 0.234 !       1.35 eA-3
Q118 0.266 0.852 0.115 !       0.63 eA-3
Q119 0.790 0.517 0.114 !       0.57 eA-3
C120 0.671 0.990 0.038 !       0.57 eA-3
Q121 0.306 0.983 0.149 !       0.56 eA-3
Q122 0.274 1.000 0.149 !       0.55 eA-3
Q123 0.749 0.519 0.108 !       0.55 eA-3
C124 0.015 0.859 0.009 !       0.55 eA-3
Q125 0.828 0.390 0.151 !       0.52 eA-3
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         23738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+18.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19847
_reflns_number_total             23738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06462c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1573084--1573090.cif.'
_cod_database_code               1573090
_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.
;
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35), C46(H46), C49(H49), C58(H58),
 C61(H61), C72(H72), C76(H76), C83(H83), C87(H87), C98(H98), C101(H101),
 C110(H110), C113(H113)
1.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C37(H37A,H37B), C38(H38A,H38B), C63(H63A,
 H63B), C64(H64A,H64B), C89(H89A,H89B), C90(H90A,H90B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C27(H27),
 C28(H28), C29(H29), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55),
  C67(H67), C68(H68), C69(H69), C79(H79), C80(H80), C81(H81), C93(H93),
 C94(H94), C96(H96), C105(H105), C106(H106), C107(H107)
1.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C111(H11C,H11D,H11E), C112(H11F,H11G,H11H), C114(H11I,H11J,H11K)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 7.736
_oxdiff_exptl_absorpt_empirical_full_min 0.304
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -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
P1 P 0.34529(2) 0.96210(3) 0.11599(2) 0.02369(9) Uani 1 1 d . . . . .
P2 P 0.26533(2) 0.93082(3) 0.11188(2) 0.02317(9) Uani 1 1 d . . . . .
P3 P 0.33111(2) 1.03545(3) 0.14857(2) 0.02269(9) Uani 1 1 d . . . . .
P4 P 0.27222(2) 0.93437(3) 0.15040(2) 0.02272(9) Uani 1 1 d . . . . .
O1 O 0.28193(5) 0.80329(8) 0.08293(2) 0.0356(3) Uani 1 1 d . . . . .
O2 O 0.23397(4) 1.04124(8) 0.17890(2) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.40663(5) 0.97954(10) 0.07114(3) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.35344(5) 1.07627(10) 0.05322(3) 0.0327(3) Uani 1 1 d . . . . .
N3 N 0.25632(5) 0.61599(9) 0.08992(2) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.26415(5) 0.58544(9) 0.12811(2) 0.0270(3) Uani 1 1 d . . . . .
N5 N 0.40519(5) 1.00035(9) 0.21329(2) 0.0253(3) Uani 1 1 d . . . . .
N6 N 0.37759(4) 1.12888(9) 0.19692(2) 0.0237(3) Uani 1 1 d . . . . .
N7 N 0.13344(4) 1.10364(9) 0.17070(2) 0.0254(3) Uani 1 1 d . . . . .
N8 N 0.10934(4) 1.12213(9) 0.13249(2) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.26897(5) 0.81177(11) 0.10258(3) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.25808(6) 0.74177(11) 0.11769(3) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.2496 0.7571 0.1326 0.032 Uiso 1 1 calc R U . . .
C3 C 0.25908(5) 0.65333(11) 0.11194(3) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.34533(6) 1.04514(11) 0.09385(3) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.3291 1.0996 0.0958 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36743(6) 1.03427(11) 0.07431(3) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.22385(5) 1.01078(11) 0.15887(3) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.18112(5) 1.02955(11) 0.14294(3) 0.0255(3) Uani 1 1 d . . . . .
H7 H 0.1784 1.0049 0.1276 0.031 Uiso 1 1 calc R U . . .
C8 C 0.14348(5) 1.08183(10) 0.14868(3) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.37636(5) 0.99626(11) 0.17163(3) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.3940 0.9438 0.1692 0.029 Uiso 1 1 calc R U . . .
C10 C 0.38589(5) 1.03963(10) 0.19231(3) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.25532(7) 0.51886(12) 0.09182(3) 0.0361(4) Uani 1 1 d . . . . .
H11A H 0.2755 0.4907 0.0809 0.043 Uiso 1 1 calc R U . . .
H11B H 0.2216 0.4959 0.0886 0.043 Uiso 1 1 calc R U . . .
C12 C 0.27664(6) 0.50314(12) 0.11711(3) 0.0329(4) Uani 1 1 d . . . . .
H12A H 0.2614 0.4514 0.1238 0.039 Uiso 1 1 calc R U . . .
H12B H 0.3124 0.4944 0.1187 0.039 Uiso 1 1 calc R U . . .
C13 C 0.27250(6) 0.59393(11) 0.15316(3) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.23511(6) 0.56547(12) 0.16567(3) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.24351(7) 0.56818(14) 0.19001(4) 0.0425(5) Uani 1 1 d . . . . .
H15 H 0.2187 0.5493 0.1988 0.051 Uiso 1 1 calc R U . . .
C16 C 0.28730(8) 0.59787(16) 0.20151(4) 0.0489(5) Uani 1 1 d . . . . .
H16 H 0.2925 0.5991 0.2181 0.059 Uiso 1 1 calc R U . . .
C17 C 0.32356(7) 0.62572(14) 0.18901(4) 0.0440(5) Uani 1 1 d . . . . .
H17 H 0.3535 0.6464 0.1972 0.053 Uiso 1 1 calc R U . . .
C18 C 0.31746(6) 0.62437(12) 0.16460(3) 0.0328(4) Uani 1 1 d . . . . .
C19 C 0.40174(8) 0.59030(16) 0.15564(5) 0.0589(6) Uani 1 1 d . . . . .
H19A H 0.4145 0.5890 0.1723 0.088 Uiso 1 1 calc R U . . .
H19B H 0.4275 0.6099 0.1466 0.088 Uiso 1 1 calc R U . . .
H19C H 0.3908 0.5308 0.1505 0.088 Uiso 1 1 calc R U . . .
C20 C 0.35875(6) 0.65461(12) 0.15163(4) 0.0360(4) Uani 1 1 d . . . . .
H20 H 0.3465 0.6552 0.1345 0.043 Uiso 1 1 calc R U . . .
C21 C 0.37495(7) 0.74855(14) 0.15889(4) 0.0487(5) Uani 1 1 d . . . . .
H21A H 0.3469 0.7886 0.1563 0.073 Uiso 1 1 calc R U . . .
H21B H 0.4000 0.7682 0.1495 0.073 Uiso 1 1 calc R U . . .
H21C H 0.3884 0.7490 0.1755 0.073 Uiso 1 1 calc R U . . .
C22 C 0.16335(9) 0.45843(18) 0.16422(5) 0.0630(7) Uani 1 1 d . . . . .
H22A H 0.1565 0.4735 0.1800 0.095 Uiso 1 1 calc R U . . .
H22B H 0.1864 0.4089 0.1651 0.095 Uiso 1 1 calc R U . . .
H22C H 0.1330 0.4414 0.1545 0.095 Uiso 1 1 calc R U . . .
C23 C 0.18544(6) 0.53857(13) 0.15335(4) 0.0397(4) Uani 1 1 d . . . . .
H23 H 0.1893 0.5230 0.1368 0.048 Uiso 1 1 calc R U . . .
C24 C 0.15178(8) 0.61919(18) 0.15267(5) 0.0652(7) Uani 1 1 d . . . . .
H24A H 0.1209 0.6060 0.1428 0.098 Uiso 1 1 calc R U . . .
H24B H 0.1675 0.6700 0.1461 0.098 Uiso 1 1 calc R U . . .
H24C H 0.1454 0.6333 0.1686 0.098 Uiso 1 1 calc R U . . .
C25 C 0.22837(6) 0.65085(11) 0.06890(3) 0.0301(4) Uani 1 1 d . . . . .
C26 C 0.17808(7) 0.66609(13) 0.06810(3) 0.0377(4) Uani 1 1 d . . . . .
C27 C 0.15224(7) 0.69204(15) 0.04673(4) 0.0493(5) Uani 1 1 d . . . . .
H27 H 0.1185 0.7051 0.0459 0.059 Uiso 1 1 calc R U . . .
C28 C 0.17455(8) 0.69915(16) 0.02675(4) 0.0518(5) Uani 1 1 d . . . . .
H28 H 0.1560 0.7157 0.0123 0.062 Uiso 1 1 calc R U . . .
C29 C 0.22376(8) 0.68219(14) 0.02774(4) 0.0439(5) Uani 1 1 d . . . . .
H29 H 0.2389 0.6865 0.0139 0.053 Uiso 1 1 calc R U . . .
C30 C 0.25158(7) 0.65888(12) 0.04878(3) 0.0340(4) Uani 1 1 d . . . . .
C31 C 0.33061(8) 0.72084(16) 0.03864(4) 0.0497(5) Uani 1 1 d . . . . .
H31A H 0.3177 0.7264 0.0220 0.075 Uiso 1 1 calc R U . . .
H31B H 0.3659 0.7103 0.0402 0.075 Uiso 1 1 calc R U . . .
H31C H 0.3242 0.7756 0.0469 0.075 Uiso 1 1 calc R U . . .
C32 C 0.30582(7) 0.64317(14) 0.04932(3) 0.0398(4) Uani 1 1 d . . . . .
H32 H 0.3206 0.6371 0.0661 0.048 Uiso 1 1 calc R U . . .
C33 C 0.31580(10) 0.55727(16) 0.03648(5) 0.0597(6) Uani 1 1 d . . . . .
H33A H 0.2983 0.5081 0.0427 0.090 Uiso 1 1 calc R U . . .
H33B H 0.3509 0.5448 0.0388 0.090 Uiso 1 1 calc R U . . .
H33C H 0.3046 0.5640 0.0197 0.090 Uiso 1 1 calc R U . . .
C34 C 0.12641(8) 0.74068(18) 0.09512(5) 0.0605(6) Uani 1 1 d . . . . .
H34A H 0.1518 0.7855 0.0990 0.091 Uiso 1 1 calc R U . . .
H34B H 0.1088 0.7312 0.1086 0.091 Uiso 1 1 calc R U . . .
H34C H 0.1035 0.7611 0.0817 0.091 Uiso 1 1 calc R U . . .
C35 C 0.14979(7) 0.65391(14) 0.08884(4) 0.0428(5) Uani 1 1 d . . . . .
H35 H 0.1734 0.6353 0.1026 0.051 Uiso 1 1 calc R U . . .
C36 C 0.11133(8) 0.58089(19) 0.08403(5) 0.0635(7) Uani 1 1 d . . . . .
H36A H 0.0867 0.5990 0.0711 0.095 Uiso 1 1 calc R U . . .
H36B H 0.0956 0.5710 0.0981 0.095 Uiso 1 1 calc R U . . .
H36C H 0.1270 0.5260 0.0798 0.095 Uiso 1 1 calc R U . . .
C37 C 0.38852(8) 1.06373(15) 0.03662(4) 0.0451(5) Uani 1 1 d . . . . .
H37A H 0.4103 1.1157 0.0363 0.054 Uiso 1 1 calc R U . . .
H37B H 0.3719 1.0524 0.0206 0.054 Uiso 1 1 calc R U . . .
C38 C 0.41652(7) 0.98233(15) 0.04672(3) 0.0418(5) Uani 1 1 d . . . . .
H38A H 0.4045 0.9280 0.0382 0.050 Uiso 1 1 calc R U . . .
H38B H 0.4519 0.9887 0.0459 0.050 Uiso 1 1 calc R U . . .
C39 C 0.30992(6) 1.12691(13) 0.04722(3) 0.0332(4) Uani 1 1 d . . . . .
C40 C 0.31316(7) 1.21960(13) 0.04741(3) 0.0384(4) Uani 1 1 d . . . . .
C41 C 0.27167(8) 1.26776(14) 0.03874(4) 0.0435(5) Uani 1 1 d . . . . .
H41 H 0.2734 1.3306 0.0381 0.052 Uiso 1 1 calc R U . . .
C42 C 0.22838(7) 1.22593(14) 0.03106(3) 0.0433(5) Uani 1 1 d . . . . .
H42 H 0.2007 1.2598 0.0249 0.052 Uiso 1 1 calc R U . . .
C43 C 0.22499(7) 1.13489(14) 0.03229(3) 0.0404(4) Uani 1 1 d . . . . .
H43 H 0.1945 1.1070 0.0276 0.048 Uiso 1 1 calc R U . . .
C44 C 0.26557(7) 1.08273(13) 0.04035(3) 0.0360(4) Uani 1 1 d . . . . .
C45 C 0.21169(8) 0.95081(17) 0.04711(5) 0.0604(6) Uani 1 1 d . . . . .
H45A H 0.2040 0.9816 0.0612 0.091 Uiso 1 1 calc R U . . .
H45B H 0.2129 0.8868 0.0500 0.091 Uiso 1 1 calc R U . . .
H45C H 0.1865 0.9638 0.0339 0.091 Uiso 1 1 calc R U . . .
C46 C 0.26121(7) 0.98239(14) 0.04124(4) 0.0449(5) Uani 1 1 d . . . . .
H46 H 0.2866 0.9608 0.0540 0.054 Uiso 1 1 calc R U . . .
C47 C 0.27251(12) 0.94169(18) 0.01837(5) 0.0738(8) Uani 1 1 d . . . . .
H47A H 0.2487 0.9626 0.0054 0.111 Uiso 1 1 calc R U . . .
H47B H 0.2708 0.8770 0.0194 0.111 Uiso 1 1 calc R U . . .
H47C H 0.3054 0.9593 0.0156 0.111 Uiso 1 1 calc R U . . .
C48 C 0.35064(9) 1.32571(18) 0.07807(5) 0.0616(6) Uani 1 1 d . . . . .
H48A H 0.3267 1.3717 0.0727 0.092 Uiso 1 1 calc R U . . .
H48B H 0.3813 1.3536 0.0848 0.092 Uiso 1 1 calc R U . . .
H48C H 0.3381 1.2893 0.0900 0.092 Uiso 1 1 calc R U . . .
C49 C 0.35962(8) 1.26729(14) 0.05735(4) 0.0465(5) Uani 1 1 d . . . . .
H49 H 0.3842 1.2213 0.0633 0.056 Uiso 1 1 calc R U . . .
C50 C 0.38115(10) 1.32159(18) 0.03869(5) 0.0680(7) Uani 1 1 d . . . . .
H50A H 0.3884 1.2823 0.0261 0.102 Uiso 1 1 calc R U . . .
H50B H 0.4112 1.3506 0.0458 0.102 Uiso 1 1 calc R U . . .
H50C H 0.3576 1.3666 0.0323 0.102 Uiso 1 1 calc R U . . .
C51 C 0.44507(6) 0.96061(13) 0.08968(3) 0.0332(4) Uani 1 1 d . . . . .
C52 C 0.47451(6) 1.02942(14) 0.09985(3) 0.0395(4) Uani 1 1 d . . . . .
C53 C 0.51015(7) 1.00807(18) 0.11855(4) 0.0499(6) Uani 1 1 d . . . . .
H53 H 0.5304 1.0536 0.1259 0.060 Uiso 1 1 calc R U . . .
C54 C 0.51645(7) 0.92232(18) 0.12644(4) 0.0541(6) Uani 1 1 d . . . . .
H54 H 0.5397 0.9097 0.1397 0.065 Uiso 1 1 calc R U . . .
C55 C 0.48921(7) 0.85462(17) 0.11527(4) 0.0499(5) Uani 1 1 d . . . . .
H55 H 0.4949 0.7953 0.1205 0.060 Uiso 1 1 calc R U . . .
C56 C 0.45341(6) 0.87201(13) 0.09640(3) 0.0374(4) Uani 1 1 d . . . . .
C57 C 0.46133(9) 0.75633(18) 0.06687(5) 0.0647(7) Uani 1 1 d . . . . .
H57A H 0.4701 0.8014 0.0559 0.097 Uiso 1 1 calc R U . . .
H57B H 0.4448 0.7069 0.0581 0.097 Uiso 1 1 calc R U . . .
H57C H 0.4909 0.7346 0.0764 0.097 Uiso 1 1 calc R U . . .
C58 C 0.42715(7) 0.79721(14) 0.08286(4) 0.0461(5) Uani 1 1 d . . . . .
H58 H 0.3985 0.8229 0.0726 0.055 Uiso 1 1 calc R U . . .
C59 C 0.40800(9) 0.72729(17) 0.09849(5) 0.0631(7) Uani 1 1 d . . . . .
H59A H 0.4353 0.7020 0.1090 0.095 Uiso 1 1 calc R U . . .
H59B H 0.3915 0.6802 0.0887 0.095 Uiso 1 1 calc R U . . .
H59C H 0.3848 0.7548 0.1078 0.095 Uiso 1 1 calc R U . . .
C60 C 0.45557(10) 1.18706(17) 0.10984(5) 0.0656(7) Uani 1 1 d . . . . .
H60A H 0.4813 1.1880 0.1233 0.098 Uiso 1 1 calc R U . . .
H60B H 0.4250 1.1668 0.1150 0.098 Uiso 1 1 calc R U . . .
H60C H 0.4511 1.2468 0.1033 0.098 Uiso 1 1 calc R U . . .
C61 C 0.47005(8) 1.12395(15) 0.09117(4) 0.0491(5) Uani 1 1 d . . . . .
H61 H 0.4434 1.1255 0.0776 0.059 Uiso 1 1 calc R U . . .
C62 C 0.51693(11) 1.1555(2) 0.08224(6) 0.0876(10) Uani 1 1 d . . . . .
H62A H 0.5124 1.2162 0.0763 0.131 Uiso 1 1 calc R U . . .
H62B H 0.5244 1.1164 0.0696 0.131 Uiso 1 1 calc R U . . .
H62C H 0.5439 1.1540 0.0951 0.131 Uiso 1 1 calc R U . . .
C63 C 0.08954(7) 1.15984(13) 0.16907(3) 0.0383(4) Uani 1 1 d . . . . .
H63A H 0.0953 1.2127 0.1793 0.046 Uiso 1 1 calc R U . . .
H63B H 0.0615 1.1264 0.1736 0.046 Uiso 1 1 calc R U . . .
C64 C 0.08060(6) 1.18593(13) 0.14371(3) 0.0355(4) Uani 1 1 d . . . . .
H64A H 0.0456 1.1814 0.1375 0.043 Uiso 1 1 calc R U . . .
H64B H 0.0918 1.2472 0.1414 0.043 Uiso 1 1 calc R U . . .
C65 C 0.10623(6) 1.12070(11) 0.10741(3) 0.0285(4) Uani 1 1 d . . . . .
C66 C 0.06713(6) 1.07348(12) 0.09505(3) 0.0347(4) Uani 1 1 d . . . . .
C67 C 0.06105(8) 1.07773(15) 0.07074(4) 0.0481(5) Uani 1 1 d . . . . .
H67 H 0.0349 1.0462 0.0621 0.058 Uiso 1 1 calc R U . . .
C68 C 0.09212(8) 1.12674(17) 0.05890(4) 0.0539(6) Uani 1 1 d . . . . .
H68 H 0.0871 1.1293 0.0423 0.065 Uiso 1 1 calc R U . . .
C69 C 0.13051(7) 1.17205(15) 0.07126(4) 0.0448(5) Uani 1 1 d . . . . .
H69 H 0.1521 1.2048 0.0630 0.054 Uiso 1 1 calc R U . . .
C70 C 0.13830(6) 1.17081(12) 0.09573(3) 0.0330(4) Uani 1 1 d . . . . .
C71 C 0.16830(9) 1.32314(16) 0.10574(5) 0.0616(7) Uani 1 1 d . . . . .
H71A H 0.1940 1.3573 0.1151 0.092 Uiso 1 1 calc R U . . .
H71B H 0.1369 1.3355 0.1112 0.092 Uiso 1 1 calc R U . . .
H71C H 0.1666 1.3401 0.0892 0.092 Uiso 1 1 calc R U . . .
C72 C 0.17965(6) 1.22464(13) 0.10835(3) 0.0371(4) Uani 1 1 d . . . . .
H72 H 0.1825 1.2096 0.1254 0.045 Uiso 1 1 calc R U . . .
C73 C 0.22811(8) 1.2010(2) 0.09973(4) 0.0616(7) Uani 1 1 d . . . . .
H73A H 0.2261 1.2142 0.0830 0.092 Uiso 1 1 calc R U . . .
H73B H 0.2348 1.1378 0.1023 0.092 Uiso 1 1 calc R U . . .
H73C H 0.2544 1.2359 0.1084 0.092 Uiso 1 1 calc R U . . .
C74 C -0.02045(8) 1.03188(19) 0.09883(5) 0.0645(7) Uani 1 1 d . . . . .
H74A H -0.0282 1.0942 0.1013 0.097 Uiso 1 1 calc R U . . .
H74B H -0.0405 0.9940 0.1076 0.097 Uiso 1 1 calc R U . . .
H74C H -0.0272 1.0179 0.0821 0.097 Uiso 1 1 calc R U . . .
C75 C 0.04677(9) 0.91852(15) 0.10427(5) 0.0609(6) Uani 1 1 d . . . . .
H75A H 0.0408 0.9029 0.0876 0.091 Uiso 1 1 calc R U . . .
H75B H 0.0267 0.8810 0.1131 0.091 Uiso 1 1 calc R U . . .
H75C H 0.0813 0.9093 0.1101 0.091 Uiso 1 1 calc R U . . .
C76 C 0.03359(6) 1.01535(13) 0.10738(4) 0.0392(4) Uani 1 1 d . . . . .
H76 H 0.0395 1.0294 0.1245 0.047 Uiso 1 1 calc R U . . .
C77 C 0.13976(5) 1.04562(11) 0.19095(3) 0.0276(3) Uani 1 1 d . . . . .
C78 C 0.11776(6) 0.96184(12) 0.18992(3) 0.0325(4) Uani 1 1 d . . . . .
C79 C 0.12125(7) 0.91205(14) 0.21059(4) 0.0442(5) Uani 1 1 d . . . . .
H79 H 0.1076 0.8542 0.2101 0.053 Uiso 1 1 calc R U . . .
C80 C 0.14399(7) 0.94484(15) 0.23153(4) 0.0455(5) Uani 1 1 d . . . . .
H80 H 0.1453 0.9104 0.2454 0.055 Uiso 1 1 calc R U . . .
C81 C 0.16490(6) 1.02776(14) 0.23225(3) 0.0397(4) Uani 1 1 d . . . . .
H81 H 0.1805 1.0501 0.2468 0.048 Uiso 1 1 calc R U . . .
C82 C 0.16373(6) 1.07961(12) 0.21214(3) 0.0308(4) Uani 1 1 d . . . . .
C83 C 0.18913(6) 1.16853(12) 0.21380(3) 0.0333(4) Uani 1 1 d . . . . .
H83 H 0.1908 1.1905 0.1975 0.040 Uiso 1 1 calc R U . . .
C84 C 0.24129(6) 1.15902(14) 0.22629(3) 0.0396(4) Uani 1 1 d . . . . .
H84A H 0.2584 1.2157 0.2258 0.059 Uiso 1 1 calc R U . . .
H84B H 0.2585 1.1134 0.2185 0.059 Uiso 1 1 calc R U . . .
H84C H 0.2403 1.1419 0.2427 0.059 Uiso 1 1 calc R U . . .
C85 C 0.16087(8) 1.23679(15) 0.22651(4) 0.0497(5) Uani 1 1 d . . . . .
H85A H 0.1609 1.2186 0.2429 0.075 Uiso 1 1 calc R U . . .
H85B H 0.1272 1.2404 0.2188 0.075 Uiso 1 1 calc R U . . .
H85C H 0.1765 1.2949 0.2260 0.075 Uiso 1 1 calc R U . . .
C86 C 0.11107(9) 0.83327(15) 0.16201(5) 0.0536(6) Uani 1 1 d . . . . .
H86A H 0.1453 0.8413 0.1597 0.080 Uiso 1 1 calc R U . . .
H86B H 0.0926 0.8097 0.1476 0.080 Uiso 1 1 calc R U . . .
H86C H 0.1092 0.7916 0.1749 0.080 Uiso 1 1 calc R U . . .
C87 C 0.08958(6) 0.92227(13) 0.16794(4) 0.0363(4) Uani 1 1 d . . . . .
H87 H 0.0925 0.9638 0.1546 0.044 Uiso 1 1 calc R U . . .
C88 C 0.03534(7) 0.91293(17) 0.17046(5) 0.0544(6) Uani 1 1 d . . . . .
H88A H 0.0317 0.8753 0.1840 0.082 Uiso 1 1 calc R U . . .
H88B H 0.0181 0.8860 0.1562 0.082 Uiso 1 1 calc R U . . .
H88C H 0.0215 0.9716 0.1728 0.082 Uiso 1 1 calc R U . . .
C89 C 0.41179(6) 1.06430(11) 0.23263(3) 0.0293(4) Uani 1 1 d . . . . .
H89A H 0.4466 1.0794 0.2370 0.035 Uiso 1 1 calc R U . . .
H89B H 0.3985 1.0412 0.2466 0.035 Uiso 1 1 calc R U . . .
C90 C 0.38266(6) 1.14418(12) 0.22226(3) 0.0285(3) Uani 1 1 d . . . . .
H90A H 0.3503 1.1469 0.2278 0.034 Uiso 1 1 calc R U . . .
H90B H 0.4004 1.2001 0.2265 0.034 Uiso 1 1 calc R U . . .
C91 C 0.39071(6) 1.19912(11) 0.18211(3) 0.0265(3) Uani 1 1 d . . . . .
C92 C 0.43964(6) 1.21011(11) 0.17846(3) 0.0313(4) Uani 1 1 d . . . . .
C93 C 0.45056(7) 1.27964(13) 0.16407(4) 0.0413(5) Uani 1 1 d . . . . .
H93 H 0.4833 1.2879 0.1612 0.050 Uiso 1 1 calc R U . . .
C94 C 0.41504(8) 1.33654(13) 0.15399(4) 0.0456(5) Uani 1 1 d . . . . .
H94 H 0.4231 1.3820 0.1437 0.055 Uiso 1 1 calc R U . . .
C95 C 0.35465(6) 1.25976(12) 0.17320(3) 0.0309(4) Uani 1 1 d . . . . .
C96 C 0.36765(7) 1.32772(13) 0.15875(4) 0.0406(4) Uani 1 1 d . . . . .
H96 H 0.3435 1.3685 0.1521 0.049 Uiso 1 1 calc R U . . .
C97 C 0.26393(7) 1.25462(15) 0.15898(4) 0.0457(5) Uani 1 1 d . . . . .
H97A H 0.2320 1.2464 0.1643 0.069 Uiso 1 1 calc R U . . .
H97B H 0.2702 1.2056 0.1486 0.069 Uiso 1 1 calc R U . . .
H97C H 0.2641 1.3107 0.1504 0.069 Uiso 1 1 calc R U . . .
C98 C 0.30346(6) 1.25651(12) 0.18005(3) 0.0344(4) Uani 1 1 d . . . . .
H98 H 0.3006 1.2009 0.1892 0.041 Uiso 1 1 calc R U . . .
C99 C 0.29599(8) 1.33477(14) 0.19594(4) 0.0466(5) Uani 1 1 d . . . . .
H99A H 0.3010 1.3902 0.1877 0.070 Uiso 1 1 calc R U . . .
H99B H 0.3194 1.3311 0.2102 0.070 Uiso 1 1 calc R U . . .
H99C H 0.2627 1.3333 0.2001 0.070 Uiso 1 1 calc R U . . .
C100 C 0.51297(7) 1.11505(15) 0.17343(4) 0.0460(5) Uani 1 1 d . . . . .
H10A H 0.5287 1.1635 0.1659 0.069 Uiso 1 1 calc R U . . .
H10B H 0.4929 1.0801 0.1615 0.069 Uiso 1 1 calc R U . . .
H10C H 0.5380 1.0770 0.1819 0.069 Uiso 1 1 calc R U . . .
C101 C 0.48082(6) 1.15343(13) 0.19058(3) 0.0350(4) Uani 1 1 d . . . . .
H101 H 0.4656 1.1024 0.1980 0.042 Uiso 1 1 calc R U . . .
C102 C 0.51117(7) 1.20539(15) 0.21035(4) 0.0477(5) Uani 1 1 d . . . . .
H10D H 0.5373 1.1674 0.2180 0.071 Uiso 1 1 calc R U . . .
H10E H 0.4901 1.2243 0.2219 0.071 Uiso 1 1 calc R U . . .
H10F H 0.5255 1.2576 0.2038 0.071 Uiso 1 1 calc R U . . .
C103 C 0.40650(5) 0.90739(11) 0.21829(3) 0.0259(3) Uani 1 1 d . . . . .
C104 C 0.44839(6) 0.85848(11) 0.21509(3) 0.0272(3) Uani 1 1 d . . . . .
C105 C 0.45213(6) 0.77214(12) 0.22355(3) 0.0335(4) Uani 1 1 d . . . . .
H105 H 0.4803 0.7381 0.2217 0.040 Uiso 1 1 calc R U . . .
C106 C 0.41546(7) 0.73489(13) 0.23461(3) 0.0378(4) Uani 1 1 d . . . . .
H106 H 0.4193 0.6769 0.2410 0.045 Uiso 1 1 calc R U . . .
C107 C 0.37327(6) 0.78204(12) 0.23634(3) 0.0361(4) Uani 1 1 d . . . . .
H107 H 0.3477 0.7550 0.2433 0.043 Uiso 1 1 calc R U . . .
C108 C 0.36752(6) 0.86837(12) 0.22802(3) 0.0305(4) Uani 1 1 d . . . . .
C109 C 0.27681(7) 0.86493(16) 0.21601(4) 0.0482(5) Uani 1 1 d . . . . .
H10G H 0.2722 0.8096 0.2243 0.072 Uiso 1 1 calc R U . . .
H10H H 0.2838 0.8515 0.2001 0.072 Uiso 1 1 calc R U . . .
H10I H 0.2470 0.9007 0.2151 0.072 Uiso 1 1 calc R U . . .
C110 C 0.31944(6) 0.91660(13) 0.22917(4) 0.0376(4) Uani 1 1 d . . . . .
H110 H 0.3212 0.9752 0.2212 0.045 Uiso 1 1 calc R U . . .
C111 C 0.31058(8) 0.93400(17) 0.25448(4) 0.0536(6) Uani 1 1 d . . . . .
H11C H 0.2806 0.9685 0.2545 0.080 Uiso 1 1 calc R U . . .
H11D H 0.3381 0.9672 0.2627 0.080 Uiso 1 1 calc R U . . .
H11E H 0.3074 0.8774 0.2625 0.080 Uiso 1 1 calc R U . . .
C112 C 0.52794(7) 0.93959(16) 0.22133(4) 0.0471(5) Uani 1 1 d . . . . .
H11F H 0.5423 0.8934 0.2321 0.071 Uiso 1 1 calc R U . . .
H11G H 0.5131 0.9852 0.2302 0.071 Uiso 1 1 calc R U . . .
H11H H 0.5535 0.9664 0.2133 0.071 Uiso 1 1 calc R U . . .
C113 C 0.48936(6) 0.89900(12) 0.20340(3) 0.0300(4) Uani 1 1 d . . . . .
H113 H 0.4750 0.9477 0.1929 0.036 Uiso 1 1 calc R U . . .
C114 C 0.51277(8) 0.83244(16) 0.18829(4) 0.0549(6) Uani 1 1 d . . . . .
H11I H 0.5366 0.8630 0.1799 0.082 Uiso 1 1 calc R U . . .
H11J H 0.4875 0.8056 0.1769 0.082 Uiso 1 1 calc R U . . .
H11K H 0.5293 0.7861 0.1983 0.082 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4330 '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
P2 P1 P3 85.075(19) . . ?
C4 P1 P2 99.53(5) . . ?
C4 P1 P3 105.40(6) . . ?
P4 P2 P1 86.284(19) . . ?
C1 P2 P1 98.17(5) . . ?
C1 P2 P4 108.01(6) . . ?
P4 P3 P1 84.97(2) . . ?
C9 P3 P1 105.78(6) . . ?
C9 P3 P4 100.39(5) . . ?
P2 P4 P3 86.34(2) . . ?
C6 P4 P2 107.83(5) . . ?
C6 P4 P3 98.11(5) . . ?
C5 N1 C38 110.77(14) . . ?
C5 N1 C51 122.31(14) . . ?
C51 N1 C38 120.36(14) . . ?
C5 N2 C37 112.52(14) . . ?
C5 N2 C39 126.04(14) . . ?
C39 N2 C37 121.45(15) . . ?
C3 N3 C11 109.77(14) . . ?
C3 N3 C25 125.36(14) . . ?
C25 N3 C11 114.29(13) . . ?
C3 N4 C12 110.43(14) . . ?
C3 N4 C13 126.90(14) . . ?
C13 N4 C12 119.79(14) . . ?
C10 N5 C89 112.01(13) . . ?
C10 N5 C103 126.19(13) . . ?
C103 N5 C89 119.65(13) . . ?
C10 N6 C90 110.13(13) . . ?
C10 N6 C91 122.55(13) . . ?
C91 N6 C90 118.43(13) . . ?
C8 N7 C63 110.14(13) . . ?
C8 N7 C77 125.46(14) . . ?
C77 N7 C63 114.18(13) . . ?
C8 N8 C64 110.99(13) . . ?
C8 N8 C65 128.22(13) . . ?
C65 N8 C64 119.56(13) . . ?
O1 C1 P2 113.07(12) . . ?
O1 C1 C2 126.23(16) . . ?
C2 C1 P2 120.69(12) . . ?
C1 C2 H2 118.0 . . ?
C3 C2 C1 124.01(16) . . ?
C3 C2 H2 118.0 . . ?
N4 C3 N3 107.76(14) . . ?
C2 C3 N3 128.05(15) . . ?
C2 C3 N4 124.17(15) . . ?
P1 C4 H4 118.4 . . ?
C5 C4 P1 123.25(13) . . ?
C5 C4 H4 118.4 . . ?
N2 C5 N1 106.85(14) . . ?
C4 C5 N1 128.49(15) . . ?
C4 C5 N2 124.65(15) . . ?
O2 C6 P4 112.84(11) . . ?
O2 C6 C7 126.26(15) . . ?
C7 C6 P4 120.90(12) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.17(15) . . ?
C8 C7 H7 118.4 . . ?
N7 C8 N8 108.34(13) . . ?
N7 C8 C7 127.48(15) . . ?
N8 C8 C7 124.18(15) . . ?
P3 C9 H9 119.1 . . ?
C10 C9 P3 121.71(12) . . ?
C10 C9 H9 119.1 . . ?
N5 C10 N6 107.50(13) . . ?
C9 C10 N5 124.54(15) . . ?
C9 C10 N6 127.95(14) . . ?
N3 C11 H11A 111.2 . . ?
N3 C11 H11B 111.2 . . ?
N3 C11 C12 102.62(14) . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
N4 C12 C11 101.51(14) . . ?
N4 C12 H12A 111.5 . . ?
N4 C12 H12B 111.5 . . ?
C11 C12 H12A 111.5 . . ?
C11 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
C14 C13 N4 117.15(14) . . ?
C14 C13 C18 121.73(16) . . ?
C18 C13 N4 121.00(15) . . ?
C13 C14 C23 121.70(16) . . ?
C15 C14 C13 118.15(16) . . ?
C15 C14 C23 120.01(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.92(19) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.26(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.58(18) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C20 123.05(16) . . ?
C17 C18 C13 117.36(17) . . ?
C17 C18 C20 119.59(16) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C18 C20 C19 110.86(16) . . ?
C18 C20 H20 108.1 . . ?
C18 C20 C21 110.94(17) . . ?
C19 C20 H20 108.1 . . ?
C21 C20 C19 110.69(16) . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C14 C23 C22 114.04(18) . . ?
C14 C23 H23 107.7 . . ?
C14 C23 C24 108.06(17) . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C24 111.46(19) . . ?
C24 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 120.31(16) . . ?
C30 C25 N3 118.05(15) . . ?
C30 C25 C26 121.22(17) . . ?
C25 C26 C35 124.30(17) . . ?
C27 C26 C25 117.71(19) . . ?
C27 C26 C35 117.98(17) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.59(19) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.91(19) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C32 122.00(16) . . ?
C29 C30 C25 118.70(17) . . ?
C29 C30 C32 119.30(18) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C30 C32 C31 111.56(17) . . ?
C30 C32 H32 108.1 . . ?
C30 C32 C33 111.27(18) . . ?
C31 C32 H32 108.1 . . ?
C31 C32 C33 109.59(17) . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C26 C35 C34 111.11(19) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C36 111.20(18) . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.77(18) . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 111.4 . . ?
N2 C37 H37B 111.4 . . ?
N2 C37 C38 101.67(15) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
N1 C38 C37 103.82(15) . . ?
N1 C38 H38A 111.0 . . ?
N1 C38 H38B 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 N2 118.73(17) . . ?
C40 C39 C44 121.87(17) . . ?
C44 C39 N2 119.35(17) . . ?
C39 C40 C49 121.76(17) . . ?
C41 C40 C39 117.96(18) . . ?
C41 C40 C49 120.26(18) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.13(19) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.21(18) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.37(19) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C46 122.20(16) . . ?
C43 C44 C39 117.28(18) . . ?
C43 C44 C46 120.53(18) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C44 C46 C45 113.27(19) . . ?
C44 C46 H46 107.4 . . ?
C44 C46 C47 110.27(19) . . ?
C45 C46 H46 107.4 . . ?
C47 C46 C45 110.9(2) . . ?
C47 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C40 C49 C48 110.56(18) . . ?
C40 C49 H49 107.7 . . ?
C40 C49 C50 112.13(19) . . ?
C48 C49 H49 107.7 . . ?
C48 C49 C50 110.9(2) . . ?
C50 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N1 119.84(17) . . ?
C52 C51 C56 121.76(17) . . ?
C56 C51 N1 118.34(17) . . ?
C51 C52 C61 123.00(18) . . ?
C53 C52 C51 117.6(2) . . ?
C53 C52 C61 119.37(19) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C58 121.46(17) . . ?
C55 C56 C51 117.94(19) . . ?
C55 C56 C58 120.49(19) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C56 C58 C57 108.64(18) . . ?
C56 C58 H58 107.8 . . ?
C56 C58 C59 113.3(2) . . ?
C57 C58 H58 107.8 . . ?
C59 C58 C57 111.4(2) . . ?
C59 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C52 C61 C60 111.9(2) . . ?
C52 C61 H61 107.4 . . ?
C52 C61 C62 111.6(2) . . ?
C60 C61 H61 107.4 . . ?
C60 C61 C62 110.7(2) . . ?
C62 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 H63A 111.0 . . ?
N7 C63 H63B 111.0 . . ?
N7 C63 C64 103.99(14) . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
N8 C64 C63 103.23(14) . . ?
N8 C64 H64A 111.1 . . ?
N8 C64 H64B 111.1 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.1 . . ?
C66 C65 N8 117.17(15) . . ?
C70 C65 N8 121.07(15) . . ?
C70 C65 C66 121.53(16) . . ?
C65 C66 C76 122.13(17) . . ?
C67 C66 C65 117.98(18) . . ?
C67 C66 C76 119.82(17) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.47(19) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.3(2) . . ?
C70 C69 H69 119.3 . . ?
C65 C70 C72 123.13(16) . . ?
C69 C70 C65 117.85(17) . . ?
C69 C70 C72 119.00(17) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C70 C72 C71 110.16(16) . . ?
C70 C72 H72 107.9 . . ?
C70 C72 C73 111.01(17) . . ?
C71 C72 H72 107.9 . . ?
C71 C72 C73 111.92(19) . . ?
C73 C72 H72 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
C76 C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
C66 C76 C74 112.71(18) . . ?
C66 C76 C75 109.20(17) . . ?
C66 C76 H76 107.9 . . ?
C74 C76 H76 107.9 . . ?
C75 C76 C74 110.94(18) . . ?
C75 C76 H76 107.9 . . ?
C78 C77 N7 120.33(15) . . ?
C78 C77 C82 121.22(16) . . ?
C82 C77 N7 118.07(15) . . ?
C77 C78 C87 124.23(16) . . ?
C79 C78 C77 117.88(18) . . ?
C79 C78 C87 117.88(17) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 C78 121.59(19) . . ?
C80 C79 H79 119.2 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.66(19) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.43(19) . . ?
C82 C81 H81 119.3 . . ?
C77 C82 C83 122.71(16) . . ?
C81 C82 C77 118.19(17) . . ?
C81 C82 C83 119.08(17) . . ?
C82 C83 H83 108.3 . . ?
C82 C83 C84 110.34(15) . . ?
C82 C83 C85 111.35(16) . . ?
C84 C83 H83 108.3 . . ?
C84 C83 C85 110.25(15) . . ?
C85 C83 H83 108.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C78 C87 C86 111.11(16) . . ?
C78 C87 H87 107.9 . . ?
C78 C87 C88 111.02(17) . . ?
C86 C87 H87 107.9 . . ?
C86 C87 C88 110.82(17) . . ?
C88 C87 H87 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N5 C89 H89A 111.3 . . ?
N5 C89 H89B 111.3 . . ?
N5 C89 C90 102.48(13) . . ?
H89A C89 H89B 109.2 . . ?
C90 C89 H89A 111.3 . . ?
C90 C89 H89B 111.3 . . ?
N6 C90 C89 103.95(13) . . ?
N6 C90 H90A 111.0 . . ?
N6 C90 H90B 111.0 . . ?
C89 C90 H90A 111.0 . . ?
C89 C90 H90B 111.0 . . ?
H90A C90 H90B 109.0 . . ?
C92 C91 N6 119.93(14) . . ?
C95 C91 N6 118.45(14) . . ?
C95 C91 C92 121.41(16) . . ?
C91 C92 C101 122.89(15) . . ?
C93 C92 C91 117.74(16) . . ?
C93 C92 C101 119.27(15) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 C92 121.49(18) . . ?
C94 C93 H93 119.3 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C96 120.02(18) . . ?
C96 C94 H94 120.0 . . ?
C91 C95 C98 121.80(15) . . ?
C96 C95 C91 118.11(16) . . ?
C96 C95 C98 119.99(16) . . ?
C94 C96 C95 120.98(17) . . ?
C94 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C95 C98 C97 112.94(16) . . ?
C95 C98 H98 107.8 . . ?
C95 C98 C99 109.58(15) . . ?
C97 C98 H98 107.8 . . ?
C97 C98 C99 110.66(16) . . ?
C99 C98 H98 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C92 C101 C100 112.44(16) . . ?
C92 C101 H101 107.3 . . ?
C92 C101 C102 110.87(16) . . ?
C100 C101 H101 107.3 . . ?
C100 C101 C102 111.37(16) . . ?
C102 C101 H101 107.3 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 N5 119.18(14) . . ?
C104 C103 C108 121.32(16) . . ?
C108 C103 N5 119.31(14) . . ?
C103 C104 C113 121.45(15) . . ?
C105 C104 C103 118.09(15) . . ?
C105 C104 C113 120.43(15) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.06(16) . . ?
C106 C105 H105 119.5 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.03(17) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.4 . . ?
C106 C107 C108 121.15(17) . . ?
C108 C107 H107 119.4 . . ?
C103 C108 C110 122.38(16) . . ?
C107 C108 C103 118.06(16) . . ?
C107 C108 C110 119.55(16) . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C110 C109 H10G 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
C108 C110 C109 110.81(17) . . ?
C108 C110 H110 107.8 . . ?
C108 C110 C111 111.89(16) . . ?
C109 C110 H110 107.8 . . ?
C109 C110 C111 110.43(16) . . ?
C111 C110 H110 107.8 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C113 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C113 C112 H11H 109.5 . . ?
C104 C113 H113 107.7 . . ?
C104 C113 C114 112.60(16) . . ?
C112 C113 C104 111.13(15) . . ?
C112 C113 H113 107.7 . . ?
C112 C113 C114 109.93(16) . . ?
C114 C113 H113 107.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
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
P1 P2 2.2431(5) . ?
P1 P3 2.2563(6) . ?
P1 C4 1.7877(17) . ?
P2 P4 2.2018(6) . ?
P2 C1 1.8811(17) . ?
P3 P4 2.2441(5) . ?
P3 C9 1.8002(15) . ?
P4 C6 1.8784(16) . ?
O1 C1 1.238(2) . ?
O2 C6 1.239(2) . ?
N1 C5 1.394(2) . ?
N1 C38 1.468(2) . ?
N1 C51 1.432(2) . ?
N2 C5 1.379(2) . ?
N2 C37 1.461(2) . ?
N2 C39 1.429(2) . ?
N3 C3 1.380(2) . ?
N3 C11 1.470(2) . ?
N3 C25 1.447(2) . ?
N4 C3 1.379(2) . ?
N4 C12 1.456(2) . ?
N4 C13 1.436(2) . ?
N5 C10 1.387(2) . ?
N5 C89 1.467(2) . ?
N5 C103 1.432(2) . ?
N6 C10 1.397(2) . ?
N6 C90 1.466(2) . ?
N6 C91 1.437(2) . ?
N7 C8 1.373(2) . ?
N7 C63 1.474(2) . ?
N7 C77 1.450(2) . ?
N8 C8 1.378(2) . ?
N8 C64 1.453(2) . ?
N8 C65 1.436(2) . ?
C1 C2 1.426(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(2) . ?
C6 C7 1.426(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.354(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.403(2) . ?
C13 C18 1.405(2) . ?
C14 C15 1.390(3) . ?
C14 C23 1.516(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C20 1.515(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.529(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.526(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(2) . ?
C25 C30 1.401(3) . ?
C26 C27 1.395(3) . ?
C26 C35 1.523(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 C32 1.515(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.527(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.525(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.531(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.401(3) . ?
C39 C44 1.406(3) . ?
C40 C41 1.394(3) . ?
C40 C49 1.518(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(3) . ?
C44 C46 1.520(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.529(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.522(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.530(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.533(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.399(3) . ?
C51 C56 1.403(3) . ?
C52 C53 1.399(3) . ?
C52 C61 1.511(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(3) . ?
C56 C58 1.504(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.533(3) . ?
C58 H58 1.0000 . ?
C58 C59 1.526(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.528(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.532(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.501(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.408(2) . ?
C65 C70 1.403(2) . ?
C66 C67 1.389(3) . ?
C66 C76 1.519(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(3) . ?
C70 C72 1.509(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.523(3) . ?
C72 H72 1.0000 . ?
C72 C73 1.531(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C76 1.531(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C76 1.522(3) . ?
C76 H76 1.0000 . ?
C77 C78 1.401(2) . ?
C77 C82 1.406(2) . ?
C78 C79 1.400(3) . ?
C78 C87 1.519(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.376(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(3) . ?
C82 C83 1.512(3) . ?
C83 H83 1.0000 . ?
C83 C84 1.532(2) . ?
C83 C85 1.536(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.526(3) . ?
C87 H87 1.0000 . ?
C87 C88 1.532(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.527(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.407(2) . ?
C91 C95 1.400(2) . ?
C92 C93 1.395(3) . ?
C92 C101 1.519(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(3) . ?
C94 H94 0.9500 . ?
C94 C96 1.380(3) . ?
C95 C96 1.397(2) . ?
C95 C98 1.520(2) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.523(3) . ?
C98 H98 1.0000 . ?
C98 C99 1.525(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.527(3) . ?
C101 H101 1.0000 . ?
C101 C102 1.537(3) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.406(2) . ?
C103 C108 1.408(2) . ?
C104 C105 1.390(2) . ?
C104 C113 1.520(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.386(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.382(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.390(2) . ?
C108 C110 1.525(2) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 C110 1.529(3) . ?
C110 H110 1.0000 . ?
C110 C111 1.532(3) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 C113 1.513(2) . ?
C113 H113 1.0000 . ?
C113 C114 1.527(3) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C1 O1 -68.23(12) . . . . ?
P1 P2 C1 C2 110.90(12) . . . . ?
P1 P3 C9 C10 164.90(12) . . . . ?
P1 C4 C5 N1 -25.8(3) . . . . ?
P1 C4 C5 N2 152.78(14) . . . . ?
P2 P1 C4 C5 -114.44(14) . . . . ?
P2 P4 C6 O2 -156.91(11) . . . . ?
P2 P4 C6 C7 22.47(14) . . . . ?
P2 C1 C2 C3 178.78(12) . . . . ?
P3 P1 C4 C5 158.09(13) . . . . ?
P3 P4 C6 O2 -68.16(12) . . . . ?
P3 P4 C6 C7 111.22(13) . . . . ?
P3 C9 C10 N5 154.92(12) . . . . ?
P3 C9 C10 N6 -23.4(2) . . . . ?
P4 P2 C1 O1 -156.96(11) . . . . ?
P4 P2 C1 C2 22.17(13) . . . . ?
P4 P3 C9 C10 -107.44(13) . . . . ?
P4 C6 C7 C8 176.85(13) . . . . ?
O1 C1 C2 C3 -2.2(3) . . . . ?
O2 C6 C7 C8 -3.9(3) . . . . ?
N1 C51 C52 C53 177.27(16) . . . . ?
N1 C51 C52 C61 -4.1(3) . . . . ?
N1 C51 C56 C55 -176.71(16) . . . . ?
N1 C51 C56 C58 7.2(3) . . . . ?
N2 C37 C38 N1 -19.8(2) . . . . ?
N2 C39 C40 C41 172.17(16) . . . . ?
N2 C39 C40 C49 -9.7(3) . . . . ?
N2 C39 C44 C43 -173.45(16) . . . . ?
N2 C39 C44 C46 5.9(3) . . . . ?
N3 C11 C12 N4 26.77(17) . . . . ?
N3 C25 C26 C27 -174.28(17) . . . . ?
N3 C25 C26 C35 4.1(3) . . . . ?
N3 C25 C30 C29 172.43(16) . . . . ?
N3 C25 C30 C32 -7.7(3) . . . . ?
N4 C13 C14 C15 176.27(16) . . . . ?
N4 C13 C14 C23 -8.1(2) . . . . ?
N4 C13 C18 C17 -176.31(16) . . . . ?
N4 C13 C18 C20 3.3(3) . . . . ?
N5 C89 C90 N6 -18.68(16) . . . . ?
N5 C103 C104 C105 169.85(15) . . . . ?
N5 C103 C104 C113 -8.4(2) . . . . ?
N5 C103 C108 C107 -169.35(15) . . . . ?
N5 C103 C108 C110 12.1(2) . . . . ?
N6 C91 C92 C93 -179.57(16) . . . . ?
N6 C91 C92 C101 -3.3(3) . . . . ?
N6 C91 C95 C96 -179.79(16) . . . . ?
N6 C91 C95 C98 4.0(2) . . . . ?
N7 C63 C64 N8 17.15(19) . . . . ?
N7 C77 C78 C79 -174.12(15) . . . . ?
N7 C77 C78 C87 4.7(2) . . . . ?
N7 C77 C82 C81 172.70(15) . . . . ?
N7 C77 C82 C83 -8.9(2) . . . . ?
N8 C65 C66 C67 174.49(17) . . . . ?
N8 C65 C66 C76 -8.6(2) . . . . ?
N8 C65 C70 C69 -174.69(16) . . . . ?
N8 C65 C70 C72 3.8(3) . . . . ?
C1 C2 C3 N3 -20.3(3) . . . . ?
C1 C2 C3 N4 158.34(15) . . . . ?
C3 N3 C11 C12 -20.59(18) . . . . ?
C3 N3 C25 C26 -56.0(2) . . . . ?
C3 N3 C25 C30 131.36(17) . . . . ?
C3 N4 C12 C11 -25.84(17) . . . . ?
C3 N4 C13 C14 113.49(18) . . . . ?
C3 N4 C13 C18 -70.3(2) . . . . ?
C5 N1 C38 C37 15.2(2) . . . . ?
C5 N1 C51 C52 -62.3(2) . . . . ?
C5 N1 C51 C56 120.49(19) . . . . ?
C5 N2 C37 C38 19.6(2) . . . . ?
C5 N2 C39 C40 102.9(2) . . . . ?
C5 N2 C39 C44 -79.8(2) . . . . ?
C6 C7 C8 N7 -19.1(3) . . . . ?
C6 C7 C8 N8 160.24(16) . . . . ?
C8 N7 C63 C64 -12.0(2) . . . . ?
C8 N7 C77 C78 -54.4(2) . . . . ?
C8 N7 C77 C82 132.52(16) . . . . ?
C8 N8 C64 C63 -17.64(19) . . . . ?
C8 N8 C65 C66 110.82(18) . . . . ?
C8 N8 C65 C70 -74.7(2) . . . . ?
C10 N5 C89 C90 13.20(17) . . . . ?
C10 N5 C103 C104 94.21(19) . . . . ?
C10 N5 C103 C108 -90.7(2) . . . . ?
C10 N6 C90 C89 19.12(16) . . . . ?
C10 N6 C91 C92 -59.7(2) . . . . ?
C10 N6 C91 C95 125.55(17) . . . . ?
C11 N3 C3 N4 5.08(17) . . . . ?
C11 N3 C3 C2 -176.06(16) . . . . ?
C11 N3 C25 C26 84.9(2) . . . . ?
C11 N3 C25 C30 -87.81(19) . . . . ?
C12 N4 C3 N3 13.85(17) . . . . ?
C12 N4 C3 C2 -165.07(15) . . . . ?
C12 N4 C13 C14 -87.67(19) . . . . ?
C12 N4 C13 C18 88.5(2) . . . . ?
C13 N4 C3 N3 174.32(14) . . . . ?
C13 N4 C3 C2 -4.6(2) . . . . ?
C13 N4 C12 C11 172.10(14) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C23 C22 140.7(2) . . . . ?
C13 C14 C23 C24 -94.8(2) . . . . ?
C13 C18 C20 C19 -111.9(2) . . . . ?
C13 C18 C20 C21 124.72(19) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C13 C18 C20 179.32(17) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C14 C23 C22 -43.8(3) . . . . ?
C15 C14 C23 C24 80.8(2) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C16 C17 C18 C20 -179.19(19) . . . . ?
C17 C18 C20 C19 67.8(2) . . . . ?
C17 C18 C20 C21 -55.7(2) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C18 C13 C14 C23 175.76(17) . . . . ?
C23 C14 C15 C16 -175.77(19) . . . . ?
C25 N3 C3 N4 147.36(15) . . . . ?
C25 N3 C3 C2 -33.8(2) . . . . ?
C25 N3 C11 C12 -167.40(14) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C25 C26 C35 C34 119.5(2) . . . . ?
C25 C26 C35 C36 -116.7(2) . . . . ?
C25 C30 C32 C31 -127.77(19) . . . . ?
C25 C30 C32 C33 109.5(2) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C25 C30 C32 179.69(17) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C26 C35 C34 -62.2(2) . . . . ?
C27 C26 C35 C36 61.7(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 1.5(3) . . . . ?
C28 C29 C30 C32 -178.36(19) . . . . ?
C29 C30 C32 C31 52.1(2) . . . . ?
C29 C30 C32 C33 -70.6(2) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C30 C25 C26 C35 176.56(18) . . . . ?
C35 C26 C27 C28 -175.9(2) . . . . ?
C37 N2 C5 N1 -10.9(2) . . . . ?
C37 N2 C5 C4 170.34(18) . . . . ?
C37 N2 C39 C40 -77.3(2) . . . . ?
C37 N2 C39 C44 100.0(2) . . . . ?
C38 N1 C5 N2 -3.4(2) . . . . ?
C38 N1 C5 C4 175.32(18) . . . . ?
C38 N1 C51 C52 86.7(2) . . . . ?
C38 N1 C51 C56 -90.5(2) . . . . ?
C39 N2 C5 N1 168.88(16) . . . . ?
C39 N2 C5 C4 -9.9(3) . . . . ?
C39 N2 C37 C38 -160.18(17) . . . . ?
C39 C40 C41 C42 2.4(3) . . . . ?
C39 C40 C49 C48 -118.5(2) . . . . ?
C39 C40 C49 C50 117.2(2) . . . . ?
C39 C44 C46 C45 146.50(19) . . . . ?
C39 C44 C46 C47 -88.5(2) . . . . ?
C40 C39 C44 C43 3.8(3) . . . . ?
C40 C39 C44 C46 -176.91(18) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C41 C40 C49 C48 59.6(3) . . . . ?
C41 C40 C49 C50 -64.7(3) . . . . ?
C41 C42 C43 C44 -2.8(3) . . . . ?
C42 C43 C44 C39 0.2(3) . . . . ?
C42 C43 C44 C46 -179.13(19) . . . . ?
C43 C44 C46 C45 -34.2(3) . . . . ?
C43 C44 C46 C47 90.8(2) . . . . ?
C44 C39 C40 C41 -5.1(3) . . . . ?
C44 C39 C40 C49 173.08(18) . . . . ?
C49 C40 C41 C42 -175.75(19) . . . . ?
C51 N1 C5 N2 148.16(16) . . . . ?
C51 N1 C5 C4 -33.1(3) . . . . ?
C51 N1 C38 C37 -137.06(18) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C51 C52 C61 C60 117.7(2) . . . . ?
C51 C52 C61 C62 -117.6(2) . . . . ?
C51 C56 C58 C57 100.2(2) . . . . ?
C51 C56 C58 C59 -135.46(19) . . . . ?
C52 C51 C56 C55 6.1(3) . . . . ?
C52 C51 C56 C58 -169.91(18) . . . . ?
C52 C53 C54 C55 3.2(3) . . . . ?
C53 C52 C61 C60 -63.7(2) . . . . ?
C53 C52 C61 C62 61.0(3) . . . . ?
C53 C54 C55 C56 -2.7(3) . . . . ?
C54 C55 C56 C51 -1.9(3) . . . . ?
C54 C55 C56 C58 174.17(19) . . . . ?
C55 C56 C58 C57 -75.8(2) . . . . ?
C55 C56 C58 C59 48.6(2) . . . . ?
C56 C51 C52 C53 -5.6(3) . . . . ?
C56 C51 C52 C61 173.01(18) . . . . ?
C61 C52 C53 C54 -177.80(19) . . . . ?
C63 N7 C8 N8 1.38(19) . . . . ?
C63 N7 C8 C7 -179.20(17) . . . . ?
C63 N7 C77 C78 87.11(19) . . . . ?
C63 N7 C77 C82 -85.93(18) . . . . ?
C64 N8 C8 N7 10.64(18) . . . . ?
C64 N8 C8 C7 -168.80(16) . . . . ?
C64 N8 C65 C66 -83.0(2) . . . . ?
C64 N8 C65 C70 91.45(19) . . . . ?
C65 N8 C8 N7 177.74(15) . . . . ?
C65 N8 C8 C7 -1.7(3) . . . . ?
C65 N8 C64 C63 173.99(15) . . . . ?
C65 C66 C67 C68 -0.1(3) . . . . ?
C65 C66 C76 C74 132.4(2) . . . . ?
C65 C66 C76 C75 -103.8(2) . . . . ?
C65 C70 C72 C71 -108.5(2) . . . . ?
C65 C70 C72 C73 126.9(2) . . . . ?
C66 C65 C70 C69 -0.4(3) . . . . ?
C66 C65 C70 C72 178.00(16) . . . . ?
C66 C67 C68 C69 0.7(4) . . . . ?
C67 C66 C76 C74 -50.7(3) . . . . ?
C67 C66 C76 C75 73.1(2) . . . . ?
C67 C68 C69 C70 -1.1(4) . . . . ?
C68 C69 C70 C65 1.0(3) . . . . ?
C68 C69 C70 C72 -177.5(2) . . . . ?
C69 C70 C72 C71 69.9(2) . . . . ?
C69 C70 C72 C73 -54.7(2) . . . . ?
C70 C65 C66 C67 0.0(3) . . . . ?
C70 C65 C66 C76 176.95(16) . . . . ?
C76 C66 C67 C68 -177.1(2) . . . . ?
C77 N7 C8 N8 144.21(14) . . . . ?
C77 N7 C8 C7 -36.4(2) . . . . ?
C77 N7 C63 C64 -159.39(15) . . . . ?
C77 C78 C79 C80 2.2(3) . . . . ?
C77 C78 C87 C86 123.13(19) . . . . ?
C77 C78 C87 C88 -113.1(2) . . . . ?
C77 C82 C83 C84 -128.64(17) . . . . ?
C77 C82 C83 C85 108.60(19) . . . . ?
C78 C77 C82 C81 -0.3(2) . . . . ?
C78 C77 C82 C83 178.18(15) . . . . ?
C78 C79 C80 C81 -1.5(3) . . . . ?
C79 C78 C87 C86 -58.1(2) . . . . ?
C79 C78 C87 C88 65.8(2) . . . . ?
C79 C80 C81 C82 -0.2(3) . . . . ?
C80 C81 C82 C77 1.0(3) . . . . ?
C80 C81 C82 C83 -177.46(17) . . . . ?
C81 C82 C83 C84 49.8(2) . . . . ?
C81 C82 C83 C85 -73.0(2) . . . . ?
C82 C77 C78 C79 -1.3(2) . . . . ?
C82 C77 C78 C87 177.50(15) . . . . ?
C87 C78 C79 C80 -176.67(18) . . . . ?
C89 N5 C10 N6 -1.81(17) . . . . ?
C89 N5 C10 C9 179.56(14) . . . . ?
C89 N5 C103 C104 -103.83(18) . . . . ?
C89 N5 C103 C108 71.23(19) . . . . ?
C90 N6 C10 N5 -11.33(16) . . . . ?
C90 N6 C10 C9 167.24(15) . . . . ?
C90 N6 C91 C92 84.37(19) . . . . ?
C90 N6 C91 C95 -90.37(18) . . . . ?
C91 N6 C10 N5 135.34(14) . . . . ?
C91 N6 C10 C9 -46.1(2) . . . . ?
C91 N6 C90 C89 -129.10(14) . . . . ?
C91 C92 C93 C94 0.9(3) . . . . ?
C91 C92 C101 C100 129.95(19) . . . . ?
C91 C92 C101 C102 -104.6(2) . . . . ?
C91 C95 C96 C94 -2.0(3) . . . . ?
C91 C95 C98 C97 -127.49(19) . . . . ?
C91 C95 C98 C99 108.65(19) . . . . ?
C92 C91 C95 C96 5.6(3) . . . . ?
C92 C91 C95 C98 -170.62(17) . . . . ?
C92 C93 C94 C96 2.5(3) . . . . ?
C93 C92 C101 C100 -53.9(2) . . . . ?
C93 C92 C101 C102 71.5(2) . . . . ?
C93 C94 C96 C95 -2.0(3) . . . . ?
C95 C91 C92 C93 -5.0(3) . . . . ?
C95 C91 C92 C101 171.25(17) . . . . ?
C96 C95 C98 C97 56.4(2) . . . . ?
C96 C95 C98 C99 -67.5(2) . . . . ?
C98 C95 C96 C94 174.22(19) . . . . ?
C101 C92 C93 C94 -175.50(19) . . . . ?
C103 N5 C10 N6 161.32(14) . . . . ?
C103 N5 C10 C9 -17.3(2) . . . . ?
C103 N5 C89 C90 -151.17(13) . . . . ?
C103 C104 C105 C106 0.6(3) . . . . ?
C103 C104 C113 C112 92.1(2) . . . . ?
C103 C104 C113 C114 -144.06(18) . . . . ?
C103 C108 C110 C109 121.05(19) . . . . ?
C103 C108 C110 C111 -115.2(2) . . . . ?
C104 C103 C108 C107 5.6(3) . . . . ?
C104 C103 C108 C110 -172.99(16) . . . . ?
C104 C105 C106 C107 3.3(3) . . . . ?
C105 C104 C113 C112 -86.1(2) . . . . ?
C105 C104 C113 C114 37.8(2) . . . . ?
C105 C106 C107 C108 -2.8(3) . . . . ?
C106 C107 C108 C103 -1.6(3) . . . . ?
C106 C107 C108 C110 177.02(18) . . . . ?
C107 C108 C110 C109 -57.5(2) . . . . ?
C107 C108 C110 C111 66.2(2) . . . . ?
C108 C103 C104 C105 -5.1(2) . . . . ?
C108 C103 C104 C113 176.68(15) . . . . ?
C113 C104 C105 C106 178.85(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.006 0.000 683 149 ' '
2 0.000 0.046 0.250 237 50 ' '
3 0.000 0.860 0.500 683 149 ' '
4 0.000 0.954 0.750 237 50 ' '
5 0.172 0.724 0.198 37 0 ' '
6 0.172 0.276 0.698 36 0 ' '
7 0.128 0.983 0.412 10 0 ' '
8 0.128 0.017 0.912 11 0 ' '
9 0.328 0.776 0.302 36 0 ' '
10 0.328 0.224 0.802 37 0 ' '
11 0.500 0.063 0.500 683 149 ' '
12 0.500 0.934 1.000 683 149 ' '
13 0.371 0.517 0.088 10 0 ' '
14 0.500 0.454 0.250 237 50 ' '
15 0.371 0.483 0.588 10 0 ' '
16 0.500 0.546 0.750 237 50 ' '
17 0.672 0.776 0.198 36 0 ' '
18 0.672 0.224 0.698 37 0 ' '
19 0.628 0.517 0.412 11 0 ' '
20 0.628 0.483 0.912 10 0 ' '
21 0.828 0.724 0.302 37 0 ' '
22 0.828 0.276 0.802 36 0 ' '
23 0.871 0.983 0.088 10 0 ' '
24 0.871 0.017 0.588 10 0 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 3.029
0 0 2 1.548
0 0 4 3.097
