#------------------------------------------------------------------------------
#$Date: 2021-10-31 00:57:18 +0300 (Sun, 31 Oct 2021) $
#$Revision: 270179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129176.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_7129176
loop_
_publ_author_name
'Fang, Wei'
'Carpentier, Ambre'
'Sun, Xiong'
'Zhao, Yue'
'Maron, Laurent'
'Zhu, Congqing'
_publ_section_title
;
 Redox-induced reversible P-P coupling in a uranium complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04765E
_journal_year                    2021
_chemical_formula_moiety         'C48 H72 N6 P4 U'
_chemical_formula_sum            'C48 H72 N6 P4 U'
_chemical_formula_weight         1095.02
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2995(9)
_cell_length_b                   18.4153(8)
_cell_length_c                   26.0924(10)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.27
_cell_volume                     9863.4(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.941
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4176
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1747 before and 0.0821 after correction.
The Ratio of minimum to maximum transmission is 0.8496.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         22594
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0687
_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)+68.9451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13528
_reflns_number_total             22594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04765e2.cif
_cod_data_source_block           sx2020091501_0m
_cod_database_code               7129176
_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   0.724
_shelx_estimated_absorpt_t_min   0.682
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C87A-C85 \\sim C87-C85
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C87A \\sim C87: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Rigid body (RIGU) restrains
 C87A, C87, C85
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C87A)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(1)
 Sof(H85)=Sof(C87)=Sof(H87D)=Sof(H87E)=Sof(H87F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C61(H61), C19(H19), C22(H22), C40(H40), C43(H43), C37(H37), C16(H16),
 C46(H46), C70(H70), C67(H67), C64(H64), C94(H94), C13(H13), C91(H91), C88(H88),
  C85(H85)
6.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C50(H50), C26(H26), C80(H80), C77(H77), C29(H29), C53(H53), C2(H2),
 C76(H76), C8(H8), C9(H9), C57(H57), C32(H32), C28(H28), C52(H52), C59(H59),
 C11(H11), C33(H33), C81(H81), C56(H56), C27(H27), C34(H34), C51(H51), C83(H83),
  C74(H74), C4(H4), C3(H3), C58(H58), C10(H10), C75(H75), C5(H5), C82(H82)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C65(H65A,H65B,H65C), C38(H38A,H38B,H38C), C63(H63A,H63B,
 H63C), C95(H95A,H95B,H95C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C39(H39A,H39B,H39C),
 C92(H92A,H92B,H92C), C42(H42A,H42B,H42C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C44(H44A,H44B,H44C), C72(H72A,
 H72B,H72C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C69(H69A,H69B,H69C),
 C15(H15A,H15B,H15C), C89(H89A,H89B,H89C), C62(H62A,H62B,H62C), C71(H71A,H71B,
 H71C), C96(H96A,H96B,H96C), C14(H14A,H14B,H14C), C86(H86A,H86B,H86C), C90(H90A,
 H90B,H90C), C93(H93A,H93B,H93C), C87A(H87A,H87B,H87C), C87(H87D,H87E,H87F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
U1 U 0.22373(2) 0.74015(2) 0.59882(2) 0.01876(8) Uani 1 1 d . . . . .
U2 U 0.27289(2) 0.24508(2) 0.42147(2) 0.01980(8) Uani 1 1 d . . . . .
P2 P 0.36910(12) 0.84318(12) 0.68681(9) 0.0222(5) Uani 1 1 d . . . . .
P7 P 0.12114(12) 0.33937(13) 0.33093(9) 0.0237(5) Uani 1 1 d . . . . .
P3 P 0.29860(11) 0.92235(12) 0.62607(9) 0.0209(5) Uani 1 1 d . . . . .
P6 P 0.18993(11) 0.42201(12) 0.38849(9) 0.0206(5) Uani 1 1 d . . . . .
P1 P 0.10791(11) 0.74540(13) 0.49061(9) 0.0253(5) Uani 1 1 d . . . . .
P4 P 0.22609(12) 0.58920(12) 0.65293(10) 0.0255(5) Uani 1 1 d . . . . .
P8 P 0.31124(13) 0.08879(12) 0.39515(10) 0.0275(5) Uani 1 1 d . . . . .
P5 P 0.38123(12) 0.26545(14) 0.53325(10) 0.0310(6) Uani 1 1 d . . . . .
N5 N 0.3010(3) 0.6950(4) 0.5636(3) 0.0201(15) Uani 1 1 d . . . . .
N2 N 0.3396(3) 0.7660(4) 0.6601(3) 0.0213(15) Uani 1 1 d . . . . .
N6 N 0.1566(3) 0.7983(4) 0.6389(3) 0.0209(16) Uani 1 1 d . . . . .
N9 N 0.1564(3) 0.2653(3) 0.3587(3) 0.0215(15) Uani 1 1 d . . . . .
N4 N 0.1996(4) 0.6709(4) 0.6620(3) 0.0236(17) Uani 1 1 d . . . . .
N1 N 0.1830(3) 0.7180(4) 0.5042(3) 0.0226(16) Uani 1 1 d . . . . .
N7 N 0.3321(3) 0.3021(4) 0.3746(3) 0.0224(16) Uani 1 1 d . . . . .
N10 N 0.1969(4) 0.1910(4) 0.4521(3) 0.0235(17) Uani 1 1 d . . . . .
C36 C 0.1670(4) 0.6952(4) 0.6951(3) 0.0174(17) Uani 1 1 d . . . . .
N12 N 0.3003(4) 0.1692(4) 0.3634(3) 0.0263(18) Uani 1 1 d . . . . .
N11 N 0.3067(3) 0.2349(4) 0.5175(3) 0.0243(16) Uani 1 1 d . . . . .
N3 N 0.2336(3) 0.8751(4) 0.6033(3) 0.0208(16) Uani 1 1 d . . . . .
C78 C 0.1441(4) 0.1598(4) 0.4091(3) 0.0198(18) Uani 1 1 d . . . . .
N8 N 0.2584(3) 0.3802(4) 0.4127(3) 0.0209(16) Uani 1 1 d . . . . .
C31 C 0.1422(4) 0.7672(4) 0.6808(3) 0.0198(18) Uani 1 1 d . . . . .
C60 C 0.3191(4) 0.4117(5) 0.4172(4) 0.025(2) Uani 1 1 d . . . . .
C49 C 0.3257(4) 0.1945(5) 0.3250(3) 0.0204(19) Uani 1 1 d . . . . .
C35 C 0.1609(4) 0.6585(5) 0.7388(3) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.1776 0.6119 0.7479 0.033 Uiso 1 1 calc R . . . .
C50 C 0.3308(4) 0.1551(5) 0.2819(4) 0.028(2) Uani 1 1 d . . . . .
H50 H 0.3175 0.1069 0.2771 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1458(5) 0.9700(4) 0.5656(3) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.1711 0.9965 0.5511 0.031 Uiso 1 1 calc R . . . .
C30 C 0.1306(4) 0.8631(4) 0.6140(3) 0.0208(18) Uani 1 1 d . . . . .
C61 C 0.1909(5) 0.5094(5) 0.3551(4) 0.029(2) Uani 1 1 d . . . . .
H61 H 0.2181 0.5413 0.3853 0.035 Uiso 1 1 calc R . . . .
C80 C 0.1607(5) 0.1631(5) 0.5298(4) 0.029(2) Uani 1 1 d . . . . .
H80 H 0.1203 0.1452 0.5062 0.034 Uiso 1 1 calc R . . . .
C54 C 0.3453(4) 0.2676(5) 0.3324(3) 0.0228(19) Uani 1 1 d . . . . .
C25 C 0.1700(4) 0.9056(5) 0.5943(3) 0.0214(19) Uani 1 1 d . . . . .
C19 C 0.2928(4) 1.0100(4) 0.6578(4) 0.024(2) Uani 1 1 d . . . . .
H19 H 0.2664 1.0408 0.6264 0.029 Uiso 1 1 calc R . . . .
C73 C 0.1233(4) 0.1989(4) 0.3588(4) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.3320(4) 0.9435(5) 0.5738(3) 0.025(2) Uani 1 1 d . . . . .
H22 H 0.3777 0.9579 0.5930 0.030 Uiso 1 1 calc R . . . .
C79 C 0.2064(5) 0.1852(5) 0.5082(4) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.3592(4) 0.6709(5) 0.6050(4) 0.025(2) Uani 1 1 d . . . . .
C77 C 0.1158(5) 0.0931(5) 0.4094(4) 0.031(2) Uani 1 1 d . . . . .
H77 H 0.1296 0.0665 0.4423 0.037 Uiso 1 1 calc R . . . .
C29 C 0.0684(4) 0.8891(5) 0.6041(4) 0.027(2) Uani 1 1 d . . . . .
H29 H 0.0414 0.8624 0.6165 0.032 Uiso 1 1 calc R . . . .
C40 C 0.1590(5) 0.5239(5) 0.6423(4) 0.028(2) Uani 1 1 d . . . . .
H40 H 0.1485 0.5252 0.6755 0.033 Uiso 1 1 calc R . . . .
C1 C 0.2199(5) 0.7022(4) 0.4730(3) 0.025(2) Uani 1 1 d . . . . .
C53 C 0.3705(4) 0.2994(5) 0.2964(4) 0.026(2) Uani 1 1 d . . . . .
H53 H 0.3831 0.3479 0.3006 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3802(4) 0.7058(5) 0.6570(3) 0.0239(19) Uani 1 1 d . . . . .
C2 C 0.2005(5) 0.7036(5) 0.4160(4) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.1570 0.7122 0.3938 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2866(5) 0.6880(5) 0.5074(4) 0.026(2) Uani 1 1 d . . . . .
C76 C 0.0668(5) 0.0645(5) 0.3615(4) 0.033(2) Uani 1 1 d . . . . .
H76 H 0.0486 0.0194 0.3626 0.040 Uiso 1 1 calc R . . . .
C55 C 0.3576(4) 0.3695(4) 0.3961(3) 0.0207(18) Uani 1 1 d . . . . .
C24 C 0.3290(5) 0.8740(5) 0.5384(4) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.3489 0.8341 0.5628 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.3519 0.8829 0.5146 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.2844 0.8625 0.5162 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.3958(5) 0.6104(5) 0.6003(4) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.3830 0.5854 0.5668 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4504(5) 0.5880(5) 0.6453(4) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.4744 0.5486 0.6414 0.040 Uiso 1 1 calc R . . . .
C57 C 0.4397(5) 0.4637(5) 0.4283(4) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.4808 0.4806 0.4327 0.046 Uiso 1 1 calc R . . . .
C84 C 0.2677(4) 0.2115(4) 0.5442(4) 0.025(2) Uani 1 1 d . . . . .
C32 C 0.1117(5) 0.7993(5) 0.7137(3) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.0958 0.8465 0.7062 0.033 Uiso 1 1 calc R . . . .
C43 C 0.0497(5) 0.6686(5) 0.4616(4) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.0740 0.6244 0.4782 0.041 Uiso 1 1 calc R . . . .
C28 C 0.0458(4) 0.9538(5) 0.5761(4) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.0037 0.9695 0.5694 0.034 Uiso 1 1 calc R . . . .
C52 C 0.3766(4) 0.2578(5) 0.2540(4) 0.032(2) Uani 1 1 d . . . . .
H52 H 0.3951 0.2784 0.2310 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3412(4) 0.4788(4) 0.4429(3) 0.026(2) Uani 1 1 d . . . . .
H59 H 0.3159 0.5054 0.4573 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4335(4) 0.6807(5) 0.7017(4) 0.0225(19) Uani 1 1 d . . . . .
H11 H 0.4452 0.7028 0.7363 0.027 Uiso 1 1 calc R . . . .
C37 C 0.2876(5) 0.5569(5) 0.7206(4) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.2657 0.5259 0.7385 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3606(5) 0.8595(5) 0.7532(4) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.3653 0.9117 0.7612 0.037 Uiso 1 1 calc R . . . .
C65 C 0.1655(5) 0.3725(5) 0.4786(4) 0.037(2) Uani 1 1 d . . . . .
H65A H 0.1443 0.3315 0.4560 0.055 Uiso 1 1 calc GR . . . .
H65B H 0.1464 0.3817 0.5052 0.055 Uiso 1 1 calc GR . . . .
H65C H 0.2110 0.3623 0.4979 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.1053(4) 0.7607(5) 0.7572(3) 0.029(2) Uani 1 1 d . . . . .
H33 H 0.0845 0.7821 0.7781 0.035 Uiso 1 1 calc R . . . .
C81 C 0.1765(5) 0.1682(5) 0.5868(4) 0.035(2) Uani 1 1 d . . . . .
H81 H 0.1459 0.1547 0.6011 0.042 Uiso 1 1 calc R . . . .
C56 C 0.4182(5) 0.3974(5) 0.4032(4) 0.030(2) Uani 1 1 d . . . . .
H56 H 0.4450 0.3705 0.3906 0.036 Uiso 1 1 calc R . . . .
C46 C 0.0818(4) 0.8157(4) 0.4350(3) 0.026(2) Uani 1 1 d . . . . .
H46 H 0.0686 0.7920 0.3987 0.031 Uiso 1 1 calc R . . . .
C27 C 0.0853(5) 0.9946(5) 0.5583(3) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.0708 1.0392 0.5412 0.033 Uiso 1 1 calc R . . . .
C70 C 0.1219(5) 0.3562(6) 0.2618(3) 0.036(2) Uani 1 1 d . . . . .
H70 H 0.1204 0.4089 0.2563 0.044 Uiso 1 1 calc R . . . .
C34 C 0.1291(5) 0.6921(5) 0.7695(4) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.1243 0.6672 0.7986 0.036 Uiso 1 1 calc R . . . .
C67 C 0.0369(4) 0.3459(5) 0.3241(4) 0.035(2) Uani 1 1 d . . . . .
H67 H 0.0132 0.3113 0.2946 0.042 Uiso 1 1 calc R . . . .
C38 C 0.3218(5) 0.6186(5) 0.7603(4) 0.037(2) Uani 1 1 d . . . . .
H38A H 0.3390 0.6526 0.7416 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.3568 0.5992 0.7922 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.2912 0.6428 0.7721 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.3556(5) 0.1863(5) 0.2454(3) 0.029(2) Uani 1 1 d . . . . .
H51 H 0.3580 0.1597 0.2159 0.035 Uiso 1 1 calc R . . . .
C83 C 0.2823(5) 0.2148(5) 0.6014(4) 0.031(2) Uani 1 1 d . . . . .
H83 H 0.3228 0.2318 0.6254 0.037 Uiso 1 1 calc R . . . .
C74 C 0.0739(5) 0.1705(5) 0.3111(4) 0.030(2) Uani 1 1 d . . . . .
H74 H 0.0598 0.1964 0.2779 0.036 Uiso 1 1 calc R . . . .
C64 C 0.1569(5) 0.4388(5) 0.4418(4) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.1102 0.4488 0.4230 0.035 Uiso 1 1 calc R . . . .
C63 C 0.2245(5) 0.5079(5) 0.3131(4) 0.038(2) Uani 1 1 d . . . . .
H63A H 0.2667 0.4859 0.3303 0.057 Uiso 1 1 calc GR . . . .
H63B H 0.2291 0.5566 0.3021 0.057 Uiso 1 1 calc GR . . . .
H63C H 0.1984 0.4802 0.2809 0.057 Uiso 1 1 calc GR . . . .
C94 C 0.2597(5) 0.0197(4) 0.3450(4) 0.029(2) Uani 1 1 d . . . . .
H94 H 0.2850 -0.0017 0.3254 0.035 Uiso 1 1 calc R . . . .
C13 C 0.4560(5) 0.8565(5) 0.6999(4) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.4789 0.8190 0.7272 0.044 Uiso 1 1 calc R . . . .
C4 C 0.3095(5) 0.6800(5) 0.4231(4) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.3392 0.6730 0.4066 0.043 Uiso 1 1 calc R . . . .
C3 C 0.2448(5) 0.6922(5) 0.3911(4) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.2305 0.6929 0.3525 0.041 Uiso 1 1 calc R . . . .
C95 C 0.1989(5) 0.0530(5) 0.3027(4) 0.041(3) Uani 1 1 d . . . . .
H95A H 0.1739 0.0747 0.3214 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.1735 0.0161 0.2777 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.2107 0.0896 0.2821 0.062 Uiso 1 1 calc GR . . . .
C58 C 0.4005(5) 0.5052(5) 0.4468(4) 0.035(2) Uani 1 1 d . . . . .
H58 H 0.4143 0.5509 0.4620 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4696(5) 0.6228(5) 0.6953(4) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.5069 0.6077 0.7251 0.041 Uiso 1 1 calc R . . . .
C91 C 0.3948(5) 0.0591(6) 0.4039(4) 0.041(3) Uani 1 1 d . . . . .
H91 H 0.3965 0.0576 0.3669 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2566(5) 1.0095(5) 0.6968(4) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.2169 0.9824 0.6801 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.2466 1.0584 0.7034 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.2835 0.9873 0.7315 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.4129(5) 0.8190(6) 0.8014(4) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.4087 0.7678 0.7942 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.4074 0.8291 0.8354 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.4553 0.8349 0.8048 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.2936(5) 0.8351(5) 0.7501(3) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.2602 0.8603 0.7203 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.2897 0.8458 0.7846 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.2889 0.7837 0.7433 0.047 Uiso 1 1 calc GR . . . .
C68 C 0.0235(5) 0.3204(5) 0.3750(4) 0.041(3) Uani 1 1 d . . . . .
H68A H 0.0486 0.2776 0.3905 0.061 Uiso 1 1 calc GR . . . .
H68B H -0.0220 0.3096 0.3636 0.061 Uiso 1 1 calc GR . . . .
H68C H 0.0354 0.3582 0.4025 0.061 Uiso 1 1 calc GR . . . .
C75 C 0.0460(5) 0.1034(5) 0.3133(4) 0.037(2) Uani 1 1 d . . . . .
H75 H 0.0130 0.0851 0.2815 0.045 Uiso 1 1 calc R . . . .
C66 C 0.1900(5) 0.5060(5) 0.4770(4) 0.039(3) Uani 1 1 d . . . . .
H66A H 0.2358 0.4969 0.4961 0.058 Uiso 1 1 calc GR . . . .
H66B H 0.1711 0.5154 0.5036 0.058 Uiso 1 1 calc GR . . . .
H66C H 0.1836 0.5474 0.4530 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.3302(5) 0.6781(5) 0.4814(4) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.3740 0.6700 0.5032 0.037 Uiso 1 1 calc R . . . .
C39 C 0.3392(5) 0.5108(5) 0.7091(4) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.3180 0.4716 0.6845 0.069 Uiso 1 1 calc GR . . . .
H39B H 0.3699 0.4916 0.7435 0.069 Uiso 1 1 calc GR . . . .
H39C H 0.3616 0.5408 0.6922 0.069 Uiso 1 1 calc GR . . . .
C92 C 0.4440(5) 0.1149(6) 0.4384(4) 0.050(3) Uani 1 1 d . . . . .
H92A H 0.4359 0.1604 0.4189 0.076 Uiso 1 1 calc GR . . . .
H92B H 0.4872 0.0986 0.4447 0.076 Uiso 1 1 calc GR . . . .
H92C H 0.4401 0.1211 0.4735 0.076 Uiso 1 1 calc GR . . . .
C82 C 0.2369(5) 0.1931(5) 0.6229(4) 0.040(3) Uani 1 1 d . . . . .
H82 H 0.2471 0.1952 0.6610 0.048 Uiso 1 1 calc R . . . .
C42 C 0.0982(5) 0.5454(6) 0.5925(4) 0.047(3) Uani 1 1 d . . . . .
H42A H 0.0857 0.5939 0.5976 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.0635 0.5125 0.5890 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.1070 0.5436 0.5593 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.3584(5) 1.0495(5) 0.6842(4) 0.040(3) Uani 1 1 d . . . . .
H21A H 0.3853 1.0248 0.7177 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.3512 1.0985 0.6929 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.3797 1.0498 0.6586 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.2955(5) 1.0045(5) 0.5350(4) 0.044(3) Uani 1 1 d . . . . .
H23A H 0.2520 0.9888 0.5126 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.3177 1.0171 0.5112 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.2937 1.0461 0.5565 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.1778(6) 0.4461(5) 0.6346(4) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.1931 0.4447 0.6050 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.1404 0.4151 0.6256 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.2116 0.4296 0.6685 0.071 Uiso 1 1 calc GR . . . .
C47 C 0.0228(5) 0.8556(6) 0.4383(4) 0.048(3) Uani 1 1 d . . . . .
H47A H -0.0114 0.8213 0.4337 0.072 Uiso 1 1 calc GR . . . .
H47B H 0.0075 0.8915 0.4094 0.072 Uiso 1 1 calc GR . . . .
H47C H 0.0354 0.8789 0.4739 0.072 Uiso 1 1 calc GR . . . .
C44 C -0.0070(6) 0.6721(6) 0.4809(5) 0.055(3) Uani 1 1 d . . . . .
H44A H 0.0091 0.6866 0.5192 0.082 Uiso 1 1 calc GR . . . .
H44B H -0.0270 0.6251 0.4768 0.082 Uiso 1 1 calc GR . . . .
H44C H -0.0386 0.7068 0.4586 0.082 Uiso 1 1 calc GR . . . .
C72 C 0.1856(6) 0.3291(6) 0.2601(4) 0.046(3) Uani 1 1 d . . . . .
H72A H 0.2211 0.3419 0.2942 0.069 Uiso 1 1 calc GR . . . .
H72B H 0.1921 0.3511 0.2293 0.069 Uiso 1 1 calc GR . . . .
H72C H 0.1839 0.2773 0.2558 0.069 Uiso 1 1 calc GR . . . .
C48 C 0.1363(5) 0.8691(5) 0.4420(4) 0.043(3) Uani 1 1 d . . . . .
H48A H 0.1532 0.8879 0.4793 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.1198 0.9084 0.4161 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.1705 0.8448 0.4351 0.064 Uiso 1 1 calc GR . . . .
C45 C 0.0231(6) 0.6570(6) 0.3983(4) 0.054(3) Uani 1 1 d . . . . .
H45A H -0.0019 0.6986 0.3798 0.082 Uiso 1 1 calc GR . . . .
H45B H -0.0041 0.6146 0.3886 0.082 Uiso 1 1 calc GR . . . .
H45C H 0.0588 0.6504 0.3868 0.082 Uiso 1 1 calc GR . . . .
C69 C 0.0041(5) 0.4197(6) 0.3025(5) 0.053(3) Uani 1 1 d . . . . .
H69A H 0.0237 0.4563 0.3301 0.079 Uiso 1 1 calc GR . . . .
H69B H -0.0416 0.4164 0.2949 0.079 Uiso 1 1 calc GR . . . .
H69C H 0.0096 0.4322 0.2689 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.4739(5) 0.8408(6) 0.6501(4) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.4493 0.7998 0.6299 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.5196 0.8302 0.6631 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.4640 0.8824 0.6261 0.067 Uiso 1 1 calc GR . . . .
C89 C 0.4540(6) 0.3891(6) 0.5766(5) 0.057(3) Uani 1 1 d . . . . .
H89A H 0.4900 0.3588 0.5787 0.085 Uiso 1 1 calc GR . . . .
H89B H 0.4686 0.4246 0.6058 0.085 Uiso 1 1 calc GR . . . .
H89C H 0.4369 0.4132 0.5412 0.085 Uiso 1 1 calc GR . . . .
C62 C 0.1255(5) 0.5471(5) 0.3301(4) 0.039(3) Uani 1 1 d . . . . .
H62A H 0.0979 0.5215 0.2972 0.058 Uiso 1 1 calc GR . . . .
H62B H 0.1315 0.5961 0.3205 0.058 Uiso 1 1 calc GR . . . .
H62C H 0.1055 0.5474 0.3567 0.058 Uiso 1 1 calc GR . . . .
C71 C 0.0645(6) 0.3236(7) 0.2134(4) 0.059(4) Uani 1 1 d . . . . .
H71A H 0.0649 0.2718 0.2172 0.088 Uiso 1 1 calc GR . . . .
H71B H 0.0678 0.3361 0.1789 0.088 Uiso 1 1 calc GR . . . .
H71C H 0.0245 0.3426 0.2137 0.088 Uiso 1 1 calc GR . . . .
C88 C 0.4005(6) 0.3419(6) 0.5832(5) 0.056(3) Uani 1 1 d . . . . .
H88 H 0.4178 0.3216 0.6209 0.068 Uiso 1 1 calc R . . . .
C96 C 0.2420(7) -0.0405(5) 0.3770(5) 0.060(4) Uani 1 1 d . . . . .
H96A H 0.2811 -0.0620 0.4033 0.091 Uiso 1 1 calc GR . . . .
H96B H 0.2166 -0.0768 0.3513 0.091 Uiso 1 1 calc GR . . . .
H96C H 0.2171 -0.0203 0.3964 0.091 Uiso 1 1 calc GR . . . .
C14 C 0.4849(5) 0.9271(6) 0.7279(5) 0.054(3) Uani 1 1 d . . . . .
H14A H 0.4693 0.9662 0.7016 0.080 Uiso 1 1 calc GR . . . .
H14B H 0.5315 0.9247 0.7413 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.4722 0.9354 0.7586 0.080 Uiso 1 1 calc GR . . . .
C85 C 0.4416(6) 0.1961(8) 0.5735(5) 0.067(4) Uani 1 1 d D U . . .
H85 H 0.4263 0.1520 0.5513 0.080 Uiso 0.645(15) 1 calc R . P A 1
C86 C 0.5080(6) 0.2110(8) 0.5697(6) 0.081(5) Uani 1 1 d . . . . .
H86A H 0.5017 0.2170 0.5314 0.121 Uiso 1 1 calc GR . . . .
H86B H 0.5367 0.1707 0.5854 0.121 Uiso 1 1 calc GR . . . .
H86C H 0.5267 0.2544 0.5901 0.121 Uiso 1 1 calc GR . . . .
C90 C 0.3432(7) 0.3865(6) 0.5771(5) 0.065(4) Uani 1 1 d . . . . .
H90A H 0.3217 0.4014 0.5390 0.097 Uiso 1 1 calc GR . . . .
H90B H 0.3570 0.4286 0.6005 0.097 Uiso 1 1 calc GR . . . .
H90C H 0.3137 0.3585 0.5878 0.097 Uiso 1 1 calc GR . . . .
C93 C 0.4113(7) -0.0150(7) 0.4291(5) 0.070(4) Uani 1 1 d . . . . .
H93A H 0.4102 -0.0147 0.4655 0.105 Uiso 1 1 calc GR . . . .
H93B H 0.4542 -0.0283 0.4319 0.105 Uiso 1 1 calc GR . . . .
H93C H 0.3802 -0.0494 0.4059 0.105 Uiso 1 1 calc GR . . . .
C87A C 0.4196(16) 0.1284(14) 0.5793(15) 0.065(5) Uani 0.355(15) 1 d D U P A 2
H87A H 0.3953 0.1312 0.6026 0.097 Uiso 0.355(15) 1 calc GR . P A 2
H87B H 0.4561 0.0963 0.5960 0.097 Uiso 0.355(15) 1 calc GR . P A 2
H87C H 0.3920 0.1100 0.5433 0.097 Uiso 0.355(15) 1 calc GR . P A 2
C87 C 0.4501(9) 0.1741(11) 0.6265(7) 0.065(4) Uani 0.645(15) 1 d D U P A 1
H87D H 0.4683 0.2133 0.6522 0.098 Uiso 0.645(15) 1 calc GR . P A 1
H87E H 0.4792 0.1333 0.6372 0.098 Uiso 0.645(15) 1 calc GR . P A 1
H87F H 0.4088 0.1604 0.6270 0.098 Uiso 0.645(15) 1 calc GR . P A 1
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'
U U -9.6767 9.6646 '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
P1 U1 P4 108.22(7) . . ?
N5 U1 P1 97.70(17) . . ?
N5 U1 P4 88.67(16) . . ?
N5 U1 N2 66.0(2) . . ?
N5 U1 N3 107.5(2) . . ?
N2 U1 P1 153.39(16) . . ?
N2 U1 P4 92.87(16) . . ?
N6 U1 P1 86.64(17) . . ?
N6 U1 P4 95.98(17) . . ?
N6 U1 N5 172.3(2) . . ?
N6 U1 N2 107.6(2) . . ?
N6 U1 N3 65.9(2) . . ?
N4 U1 P1 109.60(19) . . ?
N4 U1 P4 31.65(18) . . ?
N4 U1 N5 119.0(2) . . ?
N4 U1 N2 96.9(2) . . ?
N4 U1 N6 64.8(2) . . ?
N4 U1 N1 124.2(2) . . ?
N4 U1 N3 124.0(2) . . ?
N1 U1 P1 33.20(18) . . ?
N1 U1 P4 104.91(17) . . ?
N1 U1 N5 64.5(2) . . ?
N1 U1 N2 126.5(2) . . ?
N1 U1 N6 119.7(2) . . ?
N1 U1 N3 102.5(2) . . ?
N3 U1 P1 92.29(16) . . ?
N3 U1 P4 152.17(15) . . ?
N3 U1 N2 74.3(2) . . ?
P5 U2 P8 98.17(7) . . ?
N9 U2 P8 107.12(16) . . ?
N9 U2 P5 148.81(16) . . ?
N9 U2 N8 74.2(2) . . ?
N7 U2 P8 92.23(16) . . ?
N7 U2 P5 92.72(18) . . ?
N7 U2 N9 104.0(2) . . ?
N7 U2 N8 65.8(2) . . ?
N10 U2 P8 88.85(18) . . ?
N10 U2 P5 97.80(17) . . ?
N10 U2 N9 65.4(2) . . ?
N10 U2 N7 169.2(2) . . ?
N10 U2 N8 111.5(2) . . ?
N12 U2 P8 30.92(17) . . ?
N12 U2 P5 113.3(2) . . ?
N12 U2 N9 97.7(2) . . ?
N12 U2 N7 65.5(2) . . ?
N12 U2 N10 112.0(2) . . ?
N12 U2 N11 126.9(3) . . ?
N12 U2 N8 126.7(2) . . ?
N11 U2 P8 99.20(18) . . ?
N11 U2 P5 33.11(17) . . ?
N11 U2 N9 122.3(2) . . ?
N11 U2 N7 125.5(2) . . ?
N11 U2 N10 64.8(2) . . ?
N11 U2 N8 98.9(2) . . ?
N8 U2 P8 157.16(16) . . ?
N8 U2 P5 89.49(17) . . ?
N2 P2 P3 102.2(3) . . ?
N2 P2 C16 112.2(4) . . ?
N2 P2 C13 114.8(4) . . ?
C16 P2 P3 104.8(3) . . ?
C16 P2 C13 106.9(5) . . ?
C13 P2 P3 115.7(3) . . ?
N9 P7 P6 100.7(3) . . ?
N9 P7 C70 113.4(4) . . ?
N9 P7 C67 114.0(4) . . ?
C70 P7 P6 105.9(3) . . ?
C67 P7 P6 115.3(3) . . ?
C67 P7 C70 107.3(5) . . ?
N3 P3 P2 101.0(3) . . ?
N3 P3 C19 115.7(4) . . ?
N3 P3 C22 114.4(4) . . ?
C19 P3 P2 113.6(3) . . ?
C22 P3 P2 106.5(3) . . ?
C22 P3 C19 105.6(4) . . ?
N8 P6 P7 103.5(3) . . ?
N8 P6 C61 114.9(4) . . ?
N8 P6 C64 112.7(4) . . ?
C61 P6 P7 113.9(3) . . ?
C64 P6 P7 104.3(3) . . ?
C64 P6 C61 107.2(4) . . ?
N1 P1 U1 50.1(2) . . ?
N1 P1 C43 110.0(4) . . ?
N1 P1 C46 111.3(4) . . ?
C43 P1 U1 124.4(3) . . ?
C46 P1 U1 130.6(3) . . ?
C46 P1 C43 104.8(4) . . ?
N4 P4 U1 46.6(2) . . ?
N4 P4 C40 107.2(4) . . ?
N4 P4 C37 109.0(4) . . ?
C40 P4 U1 130.0(3) . . ?
C40 P4 C37 100.8(4) . . ?
C37 P4 U1 126.4(3) . . ?
N12 P8 U2 45.5(2) . . ?
N12 P8 C94 109.1(4) . . ?
N12 P8 C91 105.4(4) . . ?
C94 P8 U2 129.1(3) . . ?
C94 P8 C91 101.4(5) . . ?
C91 P8 U2 125.6(4) . . ?
N11 P5 U2 50.4(2) . . ?
N11 P5 C88 111.7(5) . . ?
N11 P5 C85 110.2(5) . . ?
C88 P5 U2 131.1(4) . . ?
C88 P5 C85 102.0(6) . . ?
C85 P5 U2 126.6(5) . . ?
C7 N5 U1 113.8(5) . . ?
C6 N5 U1 122.4(6) . . ?
C6 N5 C7 123.6(7) . . ?
P2 N2 U1 126.3(4) . . ?
C12 N2 U1 109.3(5) . . ?
C12 N2 P2 122.8(6) . . ?
C31 N6 U1 122.8(5) . . ?
C31 N6 C30 123.4(7) . . ?
C30 N6 U1 113.7(5) . . ?
P7 N9 U2 128.7(4) . . ?
C73 N9 U2 106.1(5) . . ?
C73 N9 P7 124.6(6) . . ?
P4 N4 U1 101.7(3) . . ?
C36 N4 U1 125.8(5) . . ?
C36 N4 P4 132.3(6) . . ?
P1 N1 U1 96.7(3) . . ?
C1 N1 U1 125.8(6) . . ?
C1 N1 P1 136.0(6) . . ?
C54 N7 U2 122.5(5) . . ?
C55 N7 U2 114.2(5) . . ?
C55 N7 C54 123.1(7) . . ?
C78 N10 U2 113.2(5) . . ?
C78 N10 C79 123.1(7) . . ?
C79 N10 U2 123.5(6) . . ?
N4 C36 C31 112.1(7) . . ?
C35 C36 N4 126.6(8) . . ?
C35 C36 C31 121.2(8) . . ?
P8 N12 U2 103.6(3) . . ?
C49 N12 U2 123.2(5) . . ?
C49 N12 P8 128.8(6) . . ?
P5 N11 U2 96.5(3) . . ?
C84 N11 U2 124.5(6) . . ?
C84 N11 P5 138.9(6) . . ?
P3 N3 U1 127.8(4) . . ?
C25 N3 U1 108.3(5) . . ?
C25 N3 P3 122.4(6) . . ?
N10 C78 C73 114.1(7) . . ?
C77 C78 N10 127.3(8) . . ?
C77 C78 C73 118.3(8) . . ?
P6 N8 U2 125.5(4) . . ?
C60 N8 U2 108.1(5) . . ?
C60 N8 P6 124.2(6) . . ?
N6 C31 C36 114.0(7) . . ?
N6 C31 C32 128.6(8) . . ?
C32 C31 C36 117.2(7) . . ?
C55 C60 N8 116.1(7) . . ?
C59 C60 N8 122.8(8) . . ?
C59 C60 C55 121.1(8) . . ?
C50 C49 N12 126.1(8) . . ?
C50 C49 C54 119.7(8) . . ?
C54 C49 N12 114.2(7) . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.5(8) . . ?
C34 C35 H35 120.3 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.3(9) . . ?
C51 C50 H50 119.3 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(8) . . ?
N6 C30 C25 116.4(8) . . ?
N6 C30 C29 126.3(8) . . ?
C29 C30 C25 117.3(7) . . ?
P6 C61 H61 105.2 . . ?
C63 C61 P6 114.8(6) . . ?
C63 C61 H61 105.2 . . ?
C62 C61 P6 114.6(7) . . ?
C62 C61 H61 105.2 . . ?
C62 C61 C63 110.8(8) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C81 C80 C79 119.2(9) . . ?
N7 C54 C49 113.2(7) . . ?
N7 C54 C53 127.1(8) . . ?
C53 C54 C49 119.6(8) . . ?
C26 C25 N3 124.3(8) . . ?
C26 C25 C30 120.0(8) . . ?
C30 C25 N3 115.6(7) . . ?
P3 C19 H19 104.9 . . ?
C20 C19 P3 116.2(6) . . ?
C20 C19 H19 104.9 . . ?
C20 C19 C21 111.2(7) . . ?
C21 C19 P3 113.3(6) . . ?
C21 C19 H19 104.9 . . ?
C78 C73 N9 117.1(8) . . ?
C74 C73 N9 123.1(8) . . ?
C74 C73 C78 119.7(8) . . ?
P3 C22 H22 108.7 . . ?
C24 C22 P3 109.3(6) . . ?
C24 C22 H22 108.7 . . ?
C23 C22 P3 112.7(6) . . ?
C23 C22 H22 108.7 . . ?
C23 C22 C24 108.8(8) . . ?
N10 C79 C80 127.2(9) . . ?
N10 C79 C84 112.4(8) . . ?
C80 C79 C84 120.1(8) . . ?
N5 C7 C12 117.3(8) . . ?
N5 C7 C8 125.2(8) . . ?
C12 C7 C8 117.2(8) . . ?
C78 C77 H77 119.1 . . ?
C78 C77 C76 121.8(9) . . ?
C76 C77 H77 119.1 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.6(8) . . ?
C28 C29 H29 119.2 . . ?
P4 C40 H40 108.0 . . ?
C42 C40 P4 110.9(6) . . ?
C42 C40 H40 108.0 . . ?
C42 C40 C41 109.3(8) . . ?
C41 C40 P4 112.4(7) . . ?
C41 C40 H40 108.0 . . ?
N1 C1 C6 112.3(7) . . ?
C2 C1 N1 128.1(9) . . ?
C2 C1 C6 119.5(8) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 C54 119.5(8) . . ?
C52 C53 H53 120.3 . . ?
C7 C12 N2 115.0(7) . . ?
C11 C12 N2 123.9(8) . . ?
C11 C12 C7 120.9(8) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(9) . . ?
C3 C2 H2 119.3 . . ?
N5 C6 C1 113.8(8) . . ?
N5 C6 C5 127.6(9) . . ?
C5 C6 C1 118.1(8) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 C77 119.4(9) . . ?
C75 C76 H76 120.3 . . ?
N7 C55 C60 115.6(8) . . ?
C56 C55 N7 127.4(8) . . ?
C56 C55 C60 116.8(8) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(9) . . ?
C10 C9 H9 119.5 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C58 C57 C56 120.2(9) . . ?
N11 C84 C79 114.2(8) . . ?
N11 C84 C83 126.6(8) . . ?
C83 C84 C79 119.1(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(8) . . ?
C33 C32 H32 119.7 . . ?
P1 C43 H43 105.9 . . ?
C44 C43 P1 111.5(7) . . ?
C44 C43 H43 105.9 . . ?
C44 C43 C45 109.7(9) . . ?
C45 C43 P1 117.1(7) . . ?
C45 C43 H43 105.9 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(8) . . ?
C27 C28 H28 120.0 . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.3(8) . . ?
C51 C52 H52 119.4 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.7(9) . . ?
C58 C59 H59 120.1 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
P4 C37 H37 108.6 . . ?
C38 C37 P4 113.2(6) . . ?
C38 C37 H37 108.6 . . ?
C38 C37 C39 109.0(9) . . ?
C39 C37 P4 108.6(7) . . ?
C39 C37 H37 108.6 . . ?
P2 C16 H16 108.6 . . ?
C18 C16 P2 111.6(7) . . ?
C18 C16 H16 108.6 . . ?
C17 C16 P2 111.0(6) . . ?
C17 C16 H16 108.6 . . ?
C17 C16 C18 108.3(8) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.5(9) . . ?
C82 C81 H81 119.3 . . ?
C55 C56 H56 118.9 . . ?
C57 C56 C55 122.1(9) . . ?
C57 C56 H56 118.9 . . ?
P1 C46 H46 109.1 . . ?
C47 C46 P1 107.7(6) . . ?
C47 C46 H46 109.1 . . ?
C48 C46 P1 111.4(6) . . ?
C48 C46 H46 109.1 . . ?
C48 C46 C47 110.3(8) . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
P7 C70 H70 107.3 . . ?
C72 C70 P7 109.9(7) . . ?
C72 C70 H70 107.3 . . ?
C71 C70 P7 114.8(7) . . ?
C71 C70 H70 107.3 . . ?
C71 C70 C72 109.8(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.9(8) . . ?
C33 C34 H34 119.6 . . ?
P7 C67 H67 104.6 . . ?
C68 C67 P7 115.8(7) . . ?
C68 C67 H67 104.6 . . ?
C69 C67 P7 114.7(7) . . ?
C69 C67 H67 104.6 . . ?
C69 C67 C68 111.0(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.6(8) . . ?
C52 C51 H51 120.7 . . ?
C84 C83 H83 119.6 . . ?
C82 C83 C84 120.9(9) . . ?
C82 C83 H83 119.6 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(9) . . ?
C75 C74 H74 119.9 . . ?
P6 C64 H64 108.3 . . ?
C65 C64 P6 110.8(6) . . ?
C65 C64 H64 108.3 . . ?
C65 C64 C66 110.8(8) . . ?
C66 C64 P6 110.2(6) . . ?
C66 C64 H64 108.3 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P8 C94 H94 108.5 . . ?
C95 C94 P8 111.5(6) . . ?
C95 C94 H94 108.5 . . ?
C95 C94 C96 110.2(9) . . ?
C96 C94 P8 109.4(6) . . ?
C96 C94 H94 108.5 . . ?
P2 C13 H13 104.6 . . ?
C15 C13 P2 114.9(7) . . ?
C15 C13 H13 104.6 . . ?
C14 C13 P2 115.0(7) . . ?
C14 C13 H13 104.6 . . ?
C14 C13 C15 111.8(9) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(9) . . ?
C5 C4 H4 120.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(9) . . ?
C59 C58 H58 120.0 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
P8 C91 H91 107.9 . . ?
C92 C91 P8 109.2(7) . . ?
C92 C91 H91 107.9 . . ?
C93 C91 P8 112.5(8) . . ?
C93 C91 H91 107.9 . . ?
C93 C91 C92 111.1(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C76 C75 C74 120.5(9) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C81 C82 C83 119.2(9) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 H82 120.4 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
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 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P5 C88 H88 107.9 . . ?
C89 C88 P5 109.1(8) . . ?
C89 C88 H88 107.9 . . ?
C90 C88 P5 113.3(8) . . ?
C90 C88 C89 110.6(11) . . ?
C90 C88 H88 107.9 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P5 C85 H85 103.2 . . ?
C86 C85 P5 110.1(9) . . ?
C86 C85 H85 103.2 . . ?
C87A C85 P5 118.5(16) . . ?
C87A C85 C86 124.1(19) . . ?
C87 C85 P5 123.7(12) . . ?
C87 C85 H85 103.2 . . ?
C87 C85 C86 110.8(13) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C85 C87A H87A 109.5 . . ?
C85 C87A H87B 109.5 . . ?
C85 C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C85 C87 H87D 109.5 . . ?
C85 C87 H87E 109.5 . . ?
C85 C87 H87F 109.5 . . ?
H87D C87 H87E 109.5 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 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
U1 P1 2.992(2) . ?
U1 P4 3.109(2) . ?
U1 N5 2.398(7) . ?
U1 N2 2.497(7) . ?
U1 N6 2.389(7) . ?
U1 N4 2.308(7) . ?
U1 N1 2.311(6) . ?
U1 N3 2.494(7) . ?
U2 P8 3.154(2) . ?
U2 P5 2.996(2) . ?
U2 N9 2.499(7) . ?
U2 N7 2.367(7) . ?
U2 N10 2.358(7) . ?
U2 N12 2.313(7) . ?
U2 N11 2.324(7) . ?
U2 N8 2.508(7) . ?
P2 P3 2.272(3) . ?
P2 N2 1.606(7) . ?
P2 C16 1.840(9) . ?
P2 C13 1.848(10) . ?
P7 P6 2.264(3) . ?
P7 N9 1.600(7) . ?
P7 C70 1.838(9) . ?
P7 C67 1.821(10) . ?
P3 N3 1.593(7) . ?
P3 C19 1.841(8) . ?
P3 C22 1.833(8) . ?
P6 N8 1.603(7) . ?
P6 C61 1.836(9) . ?
P6 C64 1.836(8) . ?
P1 N1 1.650(7) . ?
P1 C43 1.868(10) . ?
P1 C46 1.860(8) . ?
P4 N4 1.666(7) . ?
P4 C40 1.854(9) . ?
P4 C37 1.860(9) . ?
P8 N12 1.668(7) . ?
P8 C94 1.865(9) . ?
P8 C91 1.869(10) . ?
P5 N11 1.647(7) . ?
P5 C88 1.851(11) . ?
P5 C85 1.855(12) . ?
N5 C7 1.397(11) . ?
N5 C6 1.378(10) . ?
N2 C12 1.453(10) . ?
N6 C31 1.377(10) . ?
N6 C30 1.375(10) . ?
N9 C73 1.429(10) . ?
N4 C36 1.402(10) . ?
N1 C1 1.395(11) . ?
N7 C54 1.398(10) . ?
N7 C55 1.390(10) . ?
N10 C78 1.393(10) . ?
N10 C79 1.399(10) . ?
C36 C31 1.429(11) . ?
C36 C35 1.377(11) . ?
N12 C49 1.408(10) . ?
N11 C84 1.380(11) . ?
N3 C25 1.457(10) . ?
C78 C73 1.408(11) . ?
C78 C77 1.383(11) . ?
N8 C60 1.435(11) . ?
C31 C32 1.416(11) . ?
C60 C55 1.420(11) . ?
C60 C59 1.400(11) . ?
C49 C50 1.380(11) . ?
C49 C54 1.405(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.404(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(11) . ?
C26 C27 1.364(12) . ?
C30 C25 1.414(11) . ?
C30 C29 1.392(12) . ?
C61 H61 0.9800 . ?
C61 C63 1.548(12) . ?
C61 C62 1.514(12) . ?
C80 H80 0.9300 . ?
C80 C79 1.404(12) . ?
C80 C81 1.393(12) . ?
C54 C53 1.399(11) . ?
C19 H19 0.9800 . ?
C19 C20 1.527(12) . ?
C19 C21 1.534(12) . ?
C73 C74 1.401(12) . ?
C22 H22 0.9800 . ?
C22 C24 1.563(11) . ?
C22 C23 1.519(11) . ?
C79 C84 1.408(13) . ?
C7 C12 1.407(11) . ?
C7 C8 1.414(12) . ?
C77 H77 0.9300 . ?
C77 C76 1.403(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(11) . ?
C40 H40 0.9800 . ?
C40 C42 1.519(13) . ?
C40 C41 1.528(12) . ?
C1 C2 1.377(11) . ?
C1 C6 1.429(12) . ?
C53 H53 0.9300 . ?
C53 C52 1.396(12) . ?
C12 C11 1.379(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(12) . ?
C6 C5 1.397(12) . ?
C76 H76 0.9300 . ?
C76 C75 1.362(13) . ?
C55 C56 1.387(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.384(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(13) . ?
C57 H57 0.9300 . ?
C57 C56 1.381(12) . ?
C57 C58 1.383(13) . ?
C84 C83 1.400(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(11) . ?
C43 H43 0.9800 . ?
C43 C44 1.533(13) . ?
C43 C45 1.537(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.370(12) . ?
C52 H52 0.9300 . ?
C52 C51 1.385(12) . ?
C59 H59 0.9300 . ?
C59 C58 1.374(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(12) . ?
C37 H37 0.9800 . ?
C37 C38 1.527(13) . ?
C37 C39 1.550(12) . ?
C16 H16 0.9800 . ?
C16 C18 1.532(12) . ?
C16 C17 1.532(12) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C64 1.520(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.385(14) . ?
C56 H56 0.9300 . ?
C46 H46 0.9800 . ?
C46 C47 1.538(13) . ?
C46 C48 1.518(12) . ?
C27 H27 0.9300 . ?
C70 H70 0.9800 . ?
C70 C72 1.522(14) . ?
C70 C71 1.527(13) . ?
C34 H34 0.9300 . ?
C67 H67 0.9800 . ?
C67 C68 1.545(13) . ?
C67 C69 1.543(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C51 H51 0.9300 . ?
C83 H83 0.9300 . ?
C83 C82 1.393(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.394(13) . ?
C64 H64 0.9800 . ?
C64 C66 1.545(12) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C94 H94 0.9800 . ?
C94 C95 1.504(13) . ?
C94 C96 1.527(12) . ?
C13 H13 0.9800 . ?
C13 C15 1.527(13) . ?
C13 C14 1.508(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(13) . ?
C4 C5 1.407(12) . ?
C3 H3 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C58 H58 0.9300 . ?
C10 H10 0.9300 . ?
C91 H91 0.9800 . ?
C91 C92 1.516(14) . ?
C91 C93 1.496(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C75 H75 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C5 H5 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C82 H82 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C88 1.539(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C88 H88 0.9800 . ?
C88 C90 1.473(16) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C85 H85 0.9800 . ?
C85 C86 1.546(16) . ?
C85 C87A 1.37(2) . ?
C85 C87 1.380(17) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C87A H87A 0.9600 . ?
C87A H87B 0.9600 . ?
C87A H87C 0.9600 . ?
C87 H87D 0.9600 . ?
C87 H87E 0.9600 . ?
C87 H87F 0.9600 . ?
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
U1 P1 N1 C1 -166.0(10) . . . . ?
U1 P1 C43 C44 90.3(7) . . . . ?
U1 P1 C43 C45 -142.3(7) . . . . ?
U1 P1 C46 C47 -106.6(6) . . . . ?
U1 P1 C46 C48 14.4(8) . . . . ?
U1 P4 N4 C36 176.0(10) . . . . ?
U1 P4 C40 C42 11.2(8) . . . . ?
U1 P4 C40 C41 133.9(5) . . . . ?
U1 P4 C37 C38 24.2(8) . . . . ?
U1 P4 C37 C39 -97.1(7) . . . . ?
U1 N5 C7 C12 -31.0(10) . . . . ?
U1 N5 C7 C8 143.2(7) . . . . ?
U1 N5 C6 C1 -6.8(10) . . . . ?
U1 N5 C6 C5 164.7(7) . . . . ?
U1 N2 C12 C7 33.2(8) . . . . ?
U1 N2 C12 C11 -143.2(7) . . . . ?
U1 N6 C31 C36 -4.5(9) . . . . ?
U1 N6 C31 C32 169.7(7) . . . . ?
U1 N6 C30 C25 -34.7(9) . . . . ?
U1 N6 C30 C29 142.3(7) . . . . ?
U1 N4 C36 C31 7.2(10) . . . . ?
U1 N4 C36 C35 -169.2(7) . . . . ?
U1 N1 C1 C2 -165.0(7) . . . . ?
U1 N1 C1 C6 10.5(10) . . . . ?
U1 N3 C25 C26 -144.2(7) . . . . ?
U1 N3 C25 C30 31.9(8) . . . . ?
U2 P8 N12 C49 156.5(10) . . . . ?
U2 P8 C94 C95 17.7(8) . . . . ?
U2 P8 C94 C96 -104.5(7) . . . . ?
U2 P8 C91 C92 13.7(8) . . . . ?
U2 P8 C91 C93 137.6(7) . . . . ?
U2 P5 N11 C84 -177.8(11) . . . . ?
U2 P5 C88 C89 -99.1(9) . . . . ?
U2 P5 C88 C90 24.5(12) . . . . ?
U2 P5 C85 C86 104.1(9) . . . . ?
U2 P5 C85 C87A -47(2) . . . . ?
U2 P5 C85 C87 -121.6(14) . . . . ?
U2 N9 C73 C78 35.8(8) . . . . ?
U2 N9 C73 C74 -141.4(7) . . . . ?
U2 N7 C54 C49 -5.9(10) . . . . ?
U2 N7 C54 C53 169.3(7) . . . . ?
U2 N7 C55 C60 -34.4(9) . . . . ?
U2 N7 C55 C56 140.2(8) . . . . ?
U2 N10 C78 C73 -36.6(9) . . . . ?
U2 N10 C78 C77 136.4(8) . . . . ?
U2 N10 C79 C80 170.7(7) . . . . ?
U2 N10 C79 C84 -3.4(10) . . . . ?
U2 N12 C49 C50 -166.2(7) . . . . ?
U2 N12 C49 C54 12.0(10) . . . . ?
U2 N11 C84 C79 7.4(11) . . . . ?
U2 N11 C84 C83 -169.6(7) . . . . ?
U2 N8 C60 C55 32.5(8) . . . . ?
U2 N8 C60 C59 -145.0(7) . . . . ?
P2 P3 N3 U1 -25.7(4) . . . . ?
P2 P3 N3 C25 138.7(6) . . . . ?
P2 P3 C19 C20 -72.7(7) . . . . ?
P2 P3 C19 C21 58.0(7) . . . . ?
P2 P3 C22 C24 67.4(7) . . . . ?
P2 P3 C22 C23 -171.5(6) . . . . ?
P2 N2 C12 C7 -132.9(7) . . . . ?
P2 N2 C12 C11 50.6(11) . . . . ?
P7 P6 N8 U2 -25.9(4) . . . . ?
P7 P6 N8 C60 135.1(6) . . . . ?
P7 P6 C61 C63 -71.6(7) . . . . ?
P7 P6 C61 C62 58.3(7) . . . . ?
P7 P6 C64 C65 69.0(7) . . . . ?
P7 P6 C64 C66 -167.9(6) . . . . ?
P7 N9 C73 C78 -135.8(7) . . . . ?
P7 N9 C73 C74 47.0(11) . . . . ?
P3 P2 N2 U1 -25.6(4) . . . . ?
P3 P2 N2 C12 138.2(6) . . . . ?
P3 P2 C16 C18 -170.8(6) . . . . ?
P3 P2 C16 C17 68.2(6) . . . . ?
P3 P2 C13 C15 -67.3(8) . . . . ?
P3 P2 C13 C14 64.6(8) . . . . ?
P3 N3 C25 C26 48.8(10) . . . . ?
P3 N3 C25 C30 -135.1(7) . . . . ?
P6 P7 N9 U2 -21.7(4) . . . . ?
P6 P7 N9 C73 147.9(6) . . . . ?
P6 P7 C70 C72 73.8(7) . . . . ?
P6 P7 C70 C71 -161.9(8) . . . . ?
P6 P7 C67 C68 -72.6(7) . . . . ?
P6 P7 C67 C69 58.7(8) . . . . ?
P6 N8 C60 C55 -131.4(7) . . . . ?
P6 N8 C60 C59 51.1(11) . . . . ?
P1 N1 C1 C2 -2.3(14) . . . . ?
P1 N1 C1 C6 173.2(7) . . . . ?
P4 N4 C36 C31 -168.0(6) . . . . ?
P4 N4 C36 C35 15.5(14) . . . . ?
P8 N12 C49 C50 41.4(13) . . . . ?
P8 N12 C49 C54 -140.4(7) . . . . ?
P5 N11 C84 C79 -175.3(7) . . . . ?
P5 N11 C84 C83 7.8(15) . . . . ?
N5 C7 C12 N2 -3.1(12) . . . . ?
N5 C7 C12 C11 173.4(8) . . . . ?
N5 C7 C8 C9 -175.3(8) . . . . ?
N5 C6 C5 C4 -172.7(8) . . . . ?
N2 P2 C16 C18 79.1(8) . . . . ?
N2 P2 C16 C17 -41.8(7) . . . . ?
N2 P2 C13 C15 51.3(8) . . . . ?
N2 P2 C13 C14 -176.7(7) . . . . ?
N2 C12 C11 C10 179.8(8) . . . . ?
N6 C31 C32 C33 -175.4(8) . . . . ?
N6 C30 C25 N3 -0.2(11) . . . . ?
N6 C30 C25 C26 176.2(7) . . . . ?
N6 C30 C29 C28 -176.8(8) . . . . ?
N9 P7 C70 C72 -35.8(8) . . . . ?
N9 P7 C70 C71 88.6(9) . . . . ?
N9 P7 C67 C68 43.2(8) . . . . ?
N9 P7 C67 C69 174.5(7) . . . . ?
N9 C73 C74 C75 176.5(8) . . . . ?
N4 P4 C40 C42 58.4(7) . . . . ?
N4 P4 C40 C41 -178.8(6) . . . . ?
N4 P4 C37 C38 -25.4(8) . . . . ?
N4 P4 C37 C39 -146.7(7) . . . . ?
N4 C36 C31 N6 -1.4(10) . . . . ?
N4 C36 C31 C32 -176.3(7) . . . . ?
N4 C36 C35 C34 177.0(8) . . . . ?
N1 P1 C43 C44 144.9(7) . . . . ?
N1 P1 C43 C45 -87.6(8) . . . . ?
N1 P1 C46 C47 -161.7(6) . . . . ?
N1 P1 C46 C48 -40.6(7) . . . . ?
N1 C1 C2 C3 174.5(9) . . . . ?
N1 C1 C6 N5 -1.8(11) . . . . ?
N1 C1 C6 C5 -174.2(8) . . . . ?
N7 C54 C53 C52 -175.7(8) . . . . ?
N7 C55 C56 C57 -176.1(9) . . . . ?
N10 C78 C73 N9 -2.3(11) . . . . ?
N10 C78 C73 C74 175.0(8) . . . . ?
N10 C78 C77 C76 -173.6(8) . . . . ?
N10 C79 C84 N11 -2.3(11) . . . . ?
N10 C79 C84 C83 174.9(8) . . . . ?
C36 C31 C32 C33 -1.3(12) . . . . ?
C36 C35 C34 C33 -1.1(14) . . . . ?
N12 P8 C94 C95 -29.8(7) . . . . ?
N12 P8 C94 C96 -152.0(7) . . . . ?
N12 P8 C91 C92 59.5(8) . . . . ?
N12 P8 C91 C93 -176.6(8) . . . . ?
N12 C49 C50 C51 178.6(8) . . . . ?
N12 C49 C54 N7 -3.5(11) . . . . ?
N12 C49 C54 C53 -179.1(8) . . . . ?
N11 P5 C88 C89 -154.8(8) . . . . ?
N11 P5 C88 C90 -31.2(11) . . . . ?
N11 P5 C85 C86 159.1(8) . . . . ?
N11 P5 C85 C87A 8(2) . . . . ?
N11 P5 C85 C87 -66.6(16) . . . . ?
N11 C84 C83 C82 176.3(9) . . . . ?
N3 P3 C19 C20 43.4(8) . . . . ?
N3 P3 C19 C21 174.1(6) . . . . ?
N3 P3 C22 C24 -43.2(8) . . . . ?
N3 P3 C22 C23 77.9(8) . . . . ?
C78 N10 C79 C80 -14.9(13) . . . . ?
C78 N10 C79 C84 171.1(8) . . . . ?
C78 C73 C74 C75 -0.6(14) . . . . ?
C78 C77 C76 C75 -0.4(15) . . . . ?
N8 P6 C61 C63 47.5(8) . . . . ?
N8 P6 C61 C62 177.4(6) . . . . ?
N8 P6 C64 C65 -42.5(8) . . . . ?
N8 P6 C64 C66 80.5(7) . . . . ?
N8 C60 C55 N7 -1.2(11) . . . . ?
N8 C60 C55 C56 -176.4(8) . . . . ?
N8 C60 C59 C58 178.7(8) . . . . ?
C31 N6 C30 C25 149.2(8) . . . . ?
C31 N6 C30 C29 -33.8(13) . . . . ?
C31 C36 C35 C34 0.8(13) . . . . ?
C31 C32 C33 C34 1.1(13) . . . . ?
C60 C55 C56 C57 -1.5(13) . . . . ?
C60 C59 C58 C57 -3.6(14) . . . . ?
C49 C50 C51 C52 1.5(14) . . . . ?
C49 C54 C53 C52 -0.8(13) . . . . ?
C35 C36 C31 N6 175.3(8) . . . . ?
C35 C36 C31 C32 0.4(12) . . . . ?
C50 C49 C54 N7 174.8(8) . . . . ?
C50 C49 C54 C53 -0.8(13) . . . . ?
C30 N6 C31 C36 171.3(7) . . . . ?
C30 N6 C31 C32 -14.5(13) . . . . ?
C30 C29 C28 C27 -1.2(14) . . . . ?
C61 P6 N8 U2 -150.7(4) . . . . ?
C61 P6 N8 C60 10.3(8) . . . . ?
C61 P6 C64 C65 -169.9(7) . . . . ?
C61 P6 C64 C66 -46.8(8) . . . . ?
C80 C79 C84 N11 -176.8(8) . . . . ?
C80 C79 C84 C83 0.4(13) . . . . ?
C80 C81 C82 C83 1.4(15) . . . . ?
C54 N7 C55 C60 151.5(8) . . . . ?
C54 N7 C55 C56 -33.9(14) . . . . ?
C54 C49 C50 C51 0.4(14) . . . . ?
C54 C53 C52 C51 2.7(14) . . . . ?
C25 C26 C27 C28 -4.3(13) . . . . ?
C25 C30 C29 C28 0.1(13) . . . . ?
C19 P3 N3 U1 -148.8(4) . . . . ?
C19 P3 N3 C25 15.6(8) . . . . ?
C19 P3 C22 C24 -171.6(6) . . . . ?
C19 P3 C22 C23 -50.5(8) . . . . ?
C73 C78 C77 C76 -0.9(14) . . . . ?
C73 C74 C75 C76 -0.7(15) . . . . ?
C22 P3 N3 U1 88.2(5) . . . . ?
C22 P3 N3 C25 -107.4(7) . . . . ?
C22 P3 C19 C20 171.0(7) . . . . ?
C22 P3 C19 C21 -58.3(7) . . . . ?
C79 N10 C78 C73 148.5(8) . . . . ?
C79 N10 C78 C77 -38.6(13) . . . . ?
C79 C80 C81 C82 -1.6(14) . . . . ?
C79 C84 C83 C82 -0.6(14) . . . . ?
C7 N5 C6 C1 167.6(8) . . . . ?
C7 N5 C6 C5 -20.9(14) . . . . ?
C7 C12 C11 C10 3.5(13) . . . . ?
C7 C8 C9 C10 1.2(14) . . . . ?
C77 C78 C73 N9 -175.9(8) . . . . ?
C77 C78 C73 C74 1.4(13) . . . . ?
C77 C76 C75 C74 1.2(15) . . . . ?
C29 C30 C25 N3 -177.4(7) . . . . ?
C29 C30 C25 C26 -1.1(12) . . . . ?
C29 C28 C27 C26 3.3(13) . . . . ?
C40 P4 N4 U1 -129.2(4) . . . . ?
C40 P4 N4 C36 46.8(9) . . . . ?
C40 P4 C37 C38 -138.0(7) . . . . ?
C40 P4 C37 C39 100.8(7) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C1 C6 C5 C4 -1.6(14) . . . . ?
C53 C52 C51 C50 -3.0(14) . . . . ?
C12 C7 C8 C9 -1.1(13) . . . . ?
C12 C11 C10 C9 -3.4(14) . . . . ?
C2 C1 C6 N5 174.1(7) . . . . ?
C2 C1 C6 C5 1.8(13) . . . . ?
C6 N5 C7 C12 154.2(8) . . . . ?
C6 N5 C7 C8 -31.6(13) . . . . ?
C6 C1 C2 C3 -0.7(13) . . . . ?
C55 N7 C54 C49 167.7(8) . . . . ?
C55 N7 C54 C53 -17.1(14) . . . . ?
C55 C60 C59 C58 1.4(13) . . . . ?
C8 C7 C12 N2 -177.9(7) . . . . ?
C8 C7 C12 C11 -1.3(13) . . . . ?
C8 C9 C10 C11 1.1(15) . . . . ?
C84 C83 C82 C81 -0.3(15) . . . . ?
C32 C33 C34 C35 0.2(14) . . . . ?
C43 P1 N1 U1 -118.6(4) . . . . ?
C43 P1 N1 C1 75.4(9) . . . . ?
C43 P1 C46 C47 79.5(7) . . . . ?
C43 P1 C46 C48 -159.4(7) . . . . ?
C59 C60 C55 N7 176.4(8) . . . . ?
C59 C60 C55 C56 1.2(12) . . . . ?
C37 P4 N4 U1 122.5(4) . . . . ?
C37 P4 N4 C36 -61.5(9) . . . . ?
C37 P4 C40 C42 172.4(7) . . . . ?
C37 P4 C40 C41 -64.9(7) . . . . ?
C16 P2 N2 U1 86.1(5) . . . . ?
C16 P2 N2 C12 -110.2(7) . . . . ?
C16 P2 C13 C15 176.5(7) . . . . ?
C16 P2 C13 C14 -51.6(9) . . . . ?
C81 C80 C79 N10 -173.0(8) . . . . ?
C81 C80 C79 C84 0.7(13) . . . . ?
C56 C57 C58 C59 3.2(15) . . . . ?
C46 P1 N1 U1 125.7(3) . . . . ?
C46 P1 N1 C1 -40.3(9) . . . . ?
C46 P1 C43 C44 -95.4(7) . . . . ?
C46 P1 C43 C45 32.1(9) . . . . ?
C27 C26 C25 N3 179.2(8) . . . . ?
C27 C26 C25 C30 3.2(13) . . . . ?
C70 P7 N9 U2 91.1(5) . . . . ?
C70 P7 N9 C73 -99.3(7) . . . . ?
C70 P7 C67 C68 169.7(7) . . . . ?
C70 P7 C67 C69 -59.0(9) . . . . ?
C67 P7 N9 U2 -145.7(5) . . . . ?
C67 P7 N9 C73 23.9(8) . . . . ?
C67 P7 C70 C72 -162.6(7) . . . . ?
C67 P7 C70 C71 -38.2(10) . . . . ?
C64 P6 N8 U2 86.1(5) . . . . ?
C64 P6 N8 C60 -112.9(7) . . . . ?
C64 P6 C61 C63 173.5(7) . . . . ?
C64 P6 C61 C62 -56.6(8) . . . . ?
C94 P8 N12 U2 126.6(4) . . . . ?
C94 P8 N12 C49 -76.9(9) . . . . ?
C94 P8 C91 C92 173.2(7) . . . . ?
C94 P8 C91 C93 -63.0(9) . . . . ?
C13 P2 N2 U1 -151.6(4) . . . . ?
C13 P2 N2 C12 12.1(8) . . . . ?
C13 P2 C16 C18 -47.5(8) . . . . ?
C13 P2 C16 C17 -168.5(6) . . . . ?
C3 C4 C5 C6 0.3(15) . . . . ?
C58 C57 C56 C55 -0.6(15) . . . . ?
C91 P8 N12 U2 -125.2(4) . . . . ?
C91 P8 N12 C49 31.3(9) . . . . ?
C91 P8 C94 C95 -140.7(7) . . . . ?
C91 P8 C94 C96 97.1(8) . . . . ?
C5 C4 C3 C2 0.9(15) . . . . ?
C88 P5 N11 U2 126.1(5) . . . . ?
C88 P5 N11 C84 -51.7(11) . . . . ?
C88 P5 C85 C86 -82.2(10) . . . . ?
C88 P5 C85 C87A 126(2) . . . . ?
C88 P5 C85 C87 52.1(16) . . . . ?
C85 P5 N11 U2 -121.3(5) . . . . ?
C85 P5 N11 C84 60.9(11) . . . . ?
C85 P5 C88 C89 87.5(10) . . . . ?
C85 P5 C88 C90 -148.8(10) . . . . ?
