#------------------------------------------------------------------------------
#$Date: 2021-10-31 00:57:18 +0300 (Sun, 31 Oct 2021) $
#$Revision: 270179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129177.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_7129177
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         'C148 H224 K5 N18 O P12 U3'
_chemical_formula_sum            'C148 H224 K5 N18 O P12 U3'
_chemical_formula_weight         3552.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.2940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9263(10)
_cell_length_b                   26.2249(9)
_cell_length_c                   25.9999(14)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      53.920
_cell_measurement_theta_min      2.932
_cell_volume                     19184.4(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            125416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.939
_diffrn_reflns_theta_min         2.004
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    6.591
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1635 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.5965.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             7188
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.270
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+35.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15267
_reflns_number_total             17602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04765e2.cif
_cod_data_source_block           1_a
_cod_database_code               7129177
_shelx_shelxl_version_number     2018/3
_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   0.559
_shelx_estimated_absorpt_t_min   0.505
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32B-C33A
 2.65 with sigma of 0.002
 P2-C34A \\sim P2-C34B
 with sigma of 0.02
 O1-C32 \\sim O1-C31
 with sigma of 0.02
 C33B-C31B \\sim C33A-C31A \\sim C32A-C31B \\sim C32B-C31A
 with sigma of 0.02
 C35B-C34B \\sim C35A-C34A \\sim C36A-C34A \\sim C36B-C34B
 with sigma of 0.02
 P2-C31B \\sim P2-C31A
 with sigma of 0.02
 P3-C40A \\sim P3-C40B
 with sigma of 0.02
 C41A-C40B \\sim C41B-C40A \\sim C42B-C40B \\sim C42A-C40A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C33 \\sim C31 \\sim O1 \\sim C32 \\sim C34 \\sim K1: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C31A \\sim C31B \\sim C32A \\sim C32B \\sim C33A \\sim C33B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C34A \\sim C34B \\sim C35A \\sim C35B \\sim C36A \\sim C36B: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
P3 \\sim C40A \\sim C40B \\sim C41A \\sim C41B \\sim C42A \\sim C42B: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C33) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, C34A, C34B, C35A, C35B, C36A, C36B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36B)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42B)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Sof(C31B)=Sof(H31D)=Sof(C32B)=Sof(H32F)=Sof(H32G)=Sof(H32H)=Sof(C33B)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(3)
 Sof(C31A)=Sof(H31C)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(H32E)=Sof(C33A)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(3)
 Fixed Sof: K1(0.5) O1(0.5) H5(0.5) C31(0.5) H31A(0.5) H31B(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) H44B(0.5) C34(0.5) H34C(0.5) H34D(0.5) H34E(0.5) C33(0.5)
 H33G(0.5) H33H(0.5) H33I(0.5)
6.a Riding coordinates:
 C32B(H32F,H32G,H32H), C35A(H35A,H35B,H35C), C41B(H41D,H41E,H41F)
6.b Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C31A(H31C), C31B(H31D), C34A(H34A), C34B(H34B), C37(H37),
 C40A(H40A), C40B(H40B), C43(H43), C46(H46), C61(H61), C64(H64), C67(H67),
 C70(H70)
6.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C50(H50),
  C51(H51), C52(H52), C53(H53), C57(H57), C58(H58), C59(H59), C60(H60)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32A(H32C,H32D,H32E), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F),
 C35B(H35D,H35E,H35F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C42B(H42D,H42E,H42F), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C34(H34C,H34D,H34E), C33(H33G,H33H,
 H33I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.28226(2) 0.19180(2) 0.26993(2) 0.04395(7) Uani 1 1 d . . . . .
U2 U 0.500000 0.48195(2) 0.250000 0.02463(7) Uani 1 2 d S T P . .
K1 K 0.19816(6) 0.32395(8) 0.21179(8) 0.0382(4) Uani 0.5 1 d . . P . .
K2 K 0.17034(4) 0.09846(5) 0.24685(5) 0.0546(3) Uani 1 1 d . . . . .
K3 K 0.40337(3) 0.37288(4) 0.23816(5) 0.0448(2) Uani 1 1 d . . . . .
P1 P 0.33711(5) 0.16791(6) 0.20087(7) 0.0575(4) Uani 1 1 d . . . . .
P2 P 0.21189(8) 0.20385(8) 0.33164(9) 0.0866(7) Uani 1 1 d D . . . .
P3 P 0.38475(6) 0.18056(7) 0.38553(8) 0.0728(5) Uani 1 1 d D U . . .
P4 P 0.18087(5) 0.21529(6) 0.13694(6) 0.0493(3) Uani 1 1 d . . . . .
P7 P 0.52894(4) 0.56933(5) 0.34593(5) 0.0406(3) Uani 1 1 d . . . . .
P9 P 0.48371(4) 0.38892(5) 0.15013(5) 0.0320(2) Uani 1 1 d . . . . .
O1 O 0.1450(4) 0.4129(5) 0.1865(6) 0.104(2) Uani 0.5 1 d D U P . .
N1 N 0.31227(16) 0.21974(19) 0.2099(2) 0.0563(12) Uani 1 1 d . . . . .
N2 N 0.24783(19) 0.23957(19) 0.3179(2) 0.0629(14) Uani 1 1 d . . . . .
N3 N 0.33348(18) 0.1491(2) 0.3588(2) 0.0652(14) Uani 1 1 d . . . . .
N4 N 0.21136(15) 0.16468(17) 0.17856(18) 0.0476(10) Uani 1 1 d . . . . .
N7 N 0.48394(12) 0.52801(14) 0.31444(15) 0.0323(8) Uani 1 1 d . . . . .
N9 N 0.45014(11) 0.42473(14) 0.16800(15) 0.0300(8) Uani 1 1 d . . . . .
N5 N 0.29305(15) 0.28227(18) 0.27135(18) 0.0497(11) Uani 1 1 d . . . . .
N6 N 0.26551(15) 0.10315(17) 0.26793(19) 0.0498(11) Uani 1 1 d . . . . .
N8 N 0.41863(11) 0.47893(13) 0.22420(15) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.30994(18) 0.2708(2) 0.1932(2) 0.0545(14) Uani 1 1 d . . . . .
C2 C 0.3147(2) 0.2904(3) 0.1468(3) 0.0620(17) Uani 1 1 d . . . . .
H2 H 0.324361 0.268279 0.126175 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3057(2) 0.3416(3) 0.1298(3) 0.0665(18) Uani 1 1 d . . . . .
H3 H 0.308177 0.353863 0.097184 0.080 Uiso 1 1 calc R U . . .
C4 C 0.29333(19) 0.3732(3) 0.1601(3) 0.0619(17) Uani 1 1 d . . . . .
H4 H 0.286086 0.407709 0.147286 0.074 Uiso 1 1 calc R U . . .
C5 C 0.29072(19) 0.3574(2) 0.2099(3) 0.0606(16) Uani 1 1 d . . . . .
H5 H 0.283187 0.381060 0.231364 0.073 Uiso 0.5 1 calc R U P . .
C6 C 0.29960(18) 0.3052(2) 0.2275(2) 0.0518(14) Uani 1 1 d . . . . .
C7 C 0.29426(19) 0.3093(2) 0.3179(2) 0.0520(13) Uani 1 1 d . . . . .
C8 C 0.32052(19) 0.3539(2) 0.3451(3) 0.0544(14) Uani 1 1 d . . . . .
H8 H 0.338492 0.368863 0.329956 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3209(2) 0.3763(2) 0.3931(3) 0.0667(17) Uani 1 1 d . . . . .
H9 H 0.339034 0.406271 0.410757 0.080 Uiso 1 1 calc R U . . .
C10 C 0.2952(2) 0.3555(3) 0.4153(3) 0.0718(18) Uani 1 1 d . . . . .
H10 H 0.294374 0.371909 0.447299 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2701(2) 0.3104(2) 0.3914(3) 0.0653(17) Uani 1 1 d . . . . .
H11 H 0.253128 0.295995 0.408300 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2693(2) 0.2859(2) 0.3435(2) 0.0556(14) Uani 1 1 d . . . . .
C13 C 0.21120(18) 0.1132(2) 0.1624(2) 0.0481(13) Uani 1 1 d . . . . .
C14 C 0.1843(2) 0.0927(2) 0.1044(2) 0.0543(14) Uani 1 1 d . . . . .
H14 H 0.162523 0.113840 0.072108 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1891(2) 0.0419(3) 0.0934(3) 0.0611(16) Uani 1 1 d . . . . .
H15 H 0.170014 0.028479 0.053872 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2209(2) 0.0113(2) 0.1387(3) 0.0627(17) Uani 1 1 d . . . . .
H16 H 0.225476 -0.022897 0.130635 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2467(2) 0.0305(2) 0.1974(3) 0.0580(15) Uani 1 1 d . . . . .
H17 H 0.268544 0.008745 0.228950 0.070 Uiso 1 1 calc R U . . .
C18 C 0.24153(18) 0.0801(2) 0.2107(2) 0.0478(12) Uani 1 1 d . . . . .
C19 C 0.28517(19) 0.0758(2) 0.3213(3) 0.0554(14) Uani 1 1 d . . . . .
C20 C 0.2694(2) 0.0286(2) 0.3299(3) 0.0655(16) Uani 1 1 d . . . . .
H20 H 0.244312 0.011219 0.296297 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2902(3) 0.0069(3) 0.3871(3) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.278761 -0.024698 0.392484 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3271(3) 0.0312(3) 0.4356(3) 0.088(2) Uani 1 1 d . . . . .
H22 H 0.341765 0.015829 0.474316 0.105 Uiso 1 1 calc R U . . .
C23 C 0.3433(2) 0.0785(3) 0.4283(3) 0.079(2) Uani 1 1 d . . . . .
H23 H 0.368766 0.095110 0.462278 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3229(2) 0.1011(2) 0.3729(3) 0.0617(15) Uani 1 1 d . . . . .
C25 C 0.3001(2) 0.1416(3) 0.1226(3) 0.0614(16) Uani 1 1 d . . . . .
H25 H 0.266516 0.143705 0.112960 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3003(3) 0.1694(3) 0.0704(3) 0.082(2) Uani 1 1 d . . . . .
H26A H 0.332222 0.167712 0.076363 0.124 Uiso 1 1 calc R U . . .
H26B H 0.291258 0.205122 0.069409 0.124 Uiso 1 1 calc R U . . .
H26C H 0.277566 0.152923 0.032173 0.124 Uiso 1 1 calc R U . . .
C27 C 0.3102(2) 0.0846(3) 0.1233(3) 0.0747(19) Uani 1 1 d . . . . .
H27A H 0.285665 0.069137 0.085397 0.112 Uiso 1 1 calc R U . . .
H27B H 0.309926 0.068334 0.157022 0.112 Uiso 1 1 calc R U . . .
H27C H 0.341400 0.079900 0.127802 0.112 Uiso 1 1 calc R U . . .
C28 C 0.3928(2) 0.1891(3) 0.2053(3) 0.0703(19) Uani 1 1 d . . . . .
H28 H 0.383724 0.210798 0.169179 0.084 Uiso 1 1 calc R U . . .
C29 C 0.4221(2) 0.2220(3) 0.2611(3) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.402789 0.250712 0.260355 0.123 Uiso 1 1 calc R U . . .
H29B H 0.450237 0.234873 0.261617 0.123 Uiso 1 1 calc R U . . .
H29C H 0.432066 0.201390 0.297217 0.123 Uiso 1 1 calc R U . . .
C30 C 0.4215(3) 0.1450(4) 0.2041(4) 0.106(3) Uani 1 1 d . . . . .
H30A H 0.428245 0.121327 0.236854 0.158 Uiso 1 1 calc R U . . .
H30B H 0.451420 0.157565 0.209395 0.158 Uiso 1 1 calc R U . . .
H30C H 0.403407 0.127224 0.165463 0.158 Uiso 1 1 calc R U . . .
C31 C 0.1186(6) 0.4353(7) 0.1323(8) 0.106(3) Uani 0.5 1 d D U P . .
H31A H 0.131233 0.469782 0.133127 0.127 Uiso 0.5 1 calc R U P . .
H31B H 0.085315 0.438856 0.122175 0.127 Uiso 0.5 1 calc R U P . .
C31A C 0.1718(5) 0.2403(6) 0.3437(7) 0.114(4) Uani 0.627(16) 1 d D U P A 1
H31C H 0.187793 0.259178 0.382775 0.136 Uiso 0.627(16) 1 calc R U P A 1
C31B C 0.1642(8) 0.2484(9) 0.3176(11) 0.114(4) Uani 0.373(16) 1 d D U P A 2
H31D H 0.179090 0.279531 0.342560 0.137 Uiso 0.373(16) 1 calc R U P A 2
C32 C 0.1455(7) 0.4402(7) 0.2303(9) 0.107(3) Uani 0.5 1 d D U P . .
H32A H 0.154296 0.475760 0.227527 0.128 Uiso 0.5 1 calc R U P . .
H32B H 0.113025 0.440748 0.223444 0.128 Uiso 0.5 1 calc R U P . .
C32A C 0.1337(7) 0.2185(8) 0.3442(9) 0.121(4) Uani 0.627(16) 1 d D U P A 2
H32C H 0.107532 0.198984 0.311731 0.182 Uiso 0.627(16) 1 calc R U P A 2
H32D H 0.120728 0.243815 0.359654 0.182 Uiso 0.627(16) 1 calc R U P A 2
H32E H 0.154904 0.195327 0.376760 0.182 Uiso 0.627(16) 1 calc R U P A 2
C32B C 0.1317(11) 0.1984(9) 0.3377(13) 0.117(5) Uani 0.373(16) 1 d D U P A 1
H32F H 0.148117 0.171311 0.367330 0.175 Uiso 0.373(16) 1 d R U P A 1
H32G H 0.114427 0.183611 0.297140 0.175 Uiso 0.373(16) 1 d R U P A 1
H32H H 0.109237 0.215661 0.345820 0.175 Uiso 0.373(16) 1 d R U P A 1
C33A C 0.1455(6) 0.2776(5) 0.2852(8) 0.104(4) Uani 0.627(16) 1 d D U P A 1
H33A H 0.167721 0.304223 0.288664 0.156 Uiso 0.627(16) 1 calc R U P A 1
H33B H 0.117748 0.293391 0.283081 0.156 Uiso 0.627(16) 1 calc R U P A 1
H33C H 0.135372 0.257612 0.248604 0.156 Uiso 0.627(16) 1 calc R U P A 1
C33B C 0.1283(10) 0.2670(9) 0.2452(12) 0.110(5) Uani 0.373(16) 1 d D U P A 2
H33D H 0.146126 0.289144 0.233435 0.165 Uiso 0.373(16) 1 calc R U P A 2
H33E H 0.101088 0.285738 0.241244 0.165 Uiso 0.373(16) 1 calc R U P A 2
H33F H 0.117013 0.236932 0.219037 0.165 Uiso 0.373(16) 1 calc R U P A 2
C34A C 0.2407(11) 0.1817(12) 0.4142(9) 0.119(3) Uani 0.331(13) 1 d D U P A 1
H34A H 0.224598 0.195774 0.434867 0.142 Uiso 0.331(13) 1 calc R U P A 1
C34B C 0.2515(7) 0.1741(6) 0.4126(5) 0.117(3) Uani 0.669(13) 1 d D U P A 2
H34B H 0.283580 0.165177 0.419709 0.141 Uiso 0.669(13) 1 calc R U P A 2
C35A C 0.2385(16) 0.1225(12) 0.4097(18) 0.120(4) Uani 0.331(13) 1 d D U P A 1
H35A H 0.254214 0.104539 0.448374 0.180 Uiso 0.331(13) 1 d R U P A 1
H35B H 0.204434 0.114769 0.387674 0.180 Uiso 0.331(13) 1 d R U P A 1
H35C H 0.252224 0.111269 0.385914 0.180 Uiso 0.331(13) 1 d R U P A 1
C35B C 0.2261(8) 0.1249(7) 0.4159(9) 0.123(4) Uani 0.669(13) 1 d D U P A 2
H35D H 0.243694 0.111110 0.456859 0.184 Uiso 0.669(13) 1 calc R U P A 2
H35E H 0.224967 0.099452 0.387623 0.184 Uiso 0.669(13) 1 calc R U P A 2
H35F H 0.193645 0.133442 0.405286 0.184 Uiso 0.669(13) 1 calc R U P A 2
C36A C 0.2943(10) 0.1887(12) 0.4501(13) 0.121(3) Uani 0.331(13) 1 d D U P A 1
H36A H 0.308228 0.166592 0.485648 0.181 Uiso 0.331(13) 1 calc R U P A 1
H36B H 0.301792 0.224389 0.462932 0.181 Uiso 0.331(13) 1 calc R U P A 1
H36C H 0.307340 0.179808 0.424981 0.181 Uiso 0.331(13) 1 calc R U P A 1
C36B C 0.2568(6) 0.2049(6) 0.4644(6) 0.119(3) Uani 0.669(13) 1 d D U P A 2
H36D H 0.225748 0.218313 0.454275 0.178 Uiso 0.669(13) 1 calc R U P A 2
H36E H 0.278733 0.233294 0.472621 0.178 Uiso 0.669(13) 1 calc R U P A 2
H36F H 0.269469 0.183175 0.500179 0.178 Uiso 0.669(13) 1 calc R U P A 2
C37 C 0.4304(3) 0.1296(4) 0.4078(5) 0.103(3) Uani 1 1 d . . . . .
H37 H 0.430747 0.109189 0.440521 0.124 Uiso 1 1 calc R U . . .
C38 C 0.4169(4) 0.0934(4) 0.3551(6) 0.122(4) Uani 1 1 d . . . . .
H38A H 0.419034 0.111608 0.323653 0.183 Uiso 1 1 calc R U . . .
H38B H 0.384382 0.081188 0.338819 0.183 Uiso 1 1 calc R U . . .
H38C H 0.438831 0.064375 0.369232 0.183 Uiso 1 1 calc R U . . .
C39 C 0.4806(3) 0.1531(6) 0.4340(6) 0.165(6) Uani 1 1 d . . . . .
H39A H 0.503979 0.125787 0.444793 0.247 Uiso 1 1 calc R U . . .
H39B H 0.488787 0.173194 0.469897 0.247 Uiso 1 1 calc R U . . .
H39C H 0.480817 0.175301 0.403748 0.247 Uiso 1 1 calc R U . . .
C40A C 0.3948(7) 0.2174(6) 0.4531(6) 0.091(2) Uani 0.571(11) 1 d D U P B 1
H40A H 0.361005 0.227627 0.437209 0.109 Uiso 0.571(11) 1 calc R U P B 1
C40B C 0.4146(7) 0.2029(8) 0.4656(7) 0.085(3) Uani 0.429(11) 1 d D U P B 2
H40B H 0.436334 0.177180 0.495699 0.102 Uiso 0.429(11) 1 calc R U P B 2
C41A C 0.4390(6) 0.2550(6) 0.4693(7) 0.096(4) Uani 0.571(11) 1 d D U P B 2
H41A H 0.417086 0.276442 0.435033 0.144 Uiso 0.571(11) 1 calc R U P B 2
H41B H 0.467894 0.249013 0.468223 0.144 Uiso 0.571(11) 1 calc R U P B 2
H41C H 0.447204 0.272343 0.506896 0.144 Uiso 0.571(11) 1 calc R U P B 2
C41B C 0.4152(8) 0.2718(8) 0.4560(10) 0.103(5) Uani 0.429(11) 1 d D U P B 1
H41D H 0.388883 0.293717 0.427568 0.154 Uiso 0.429(11) 1 d R U P B 1
H41E H 0.428943 0.285437 0.496798 0.154 Uiso 0.429(11) 1 d R U P B 1
H41F H 0.439563 0.270847 0.445148 0.154 Uiso 0.429(11) 1 d R U P B 1
C42A C 0.3710(5) 0.2199(6) 0.4738(6) 0.089(3) Uani 0.571(11) 1 d . U P B 2
H42A H 0.383619 0.235653 0.513421 0.134 Uiso 0.571(11) 1 calc R U P B 2
H42B H 0.352089 0.189882 0.470476 0.134 Uiso 0.571(11) 1 calc R U P B 2
H42C H 0.350876 0.244550 0.442359 0.134 Uiso 0.571(11) 1 calc R U P B 2
C42B C 0.4043(8) 0.1939(8) 0.5111(9) 0.107(4) Uani 0.429(11) 1 d . U P B 1
H42D H 0.434620 0.175504 0.529973 0.160 Uiso 0.429(11) 1 calc R U P B 1
H42E H 0.378666 0.170063 0.502763 0.160 Uiso 0.429(11) 1 calc R U P B 1
H42F H 0.405872 0.220734 0.538255 0.160 Uiso 0.429(11) 1 calc R U P B 1
C43 C 0.1970(2) 0.2318(2) 0.0790(2) 0.0565(15) Uani 1 1 d . . . . .
H43 H 0.231996 0.225507 0.099416 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1909(2) 0.2892(3) 0.0674(3) 0.0708(18) Uani 1 1 d . . . . .
H44A H 0.204906 0.299253 0.043696 0.106 Uiso 1 1 calc R U . . .
H44B H 0.206811 0.307403 0.105914 0.106 Uiso 0.5 1 calc R U P . .
H44C H 0.156945 0.297627 0.045195 0.106 Uiso 1 1 calc R U . . .
C45 C 0.1751(3) 0.2026(3) 0.0197(3) 0.079(2) Uani 1 1 d . . . . .
H45A H 0.140433 0.206606 -0.002246 0.118 Uiso 1 1 calc R U . . .
H45B H 0.183165 0.166384 0.027946 0.118 Uiso 1 1 calc R U . . .
H45C H 0.187461 0.216131 -0.004572 0.118 Uiso 1 1 calc R U . . .
C46 C 0.1164(2) 0.1988(2) 0.0882(3) 0.0563(14) Uani 1 1 d . . . . .
H46 H 0.111742 0.179606 0.052314 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1002(2) 0.1650(3) 0.1220(3) 0.0657(17) Uani 1 1 d . . . . .
H47A H 0.110762 0.179968 0.161597 0.099 Uiso 1 1 calc R U . . .
H47B H 0.113954 0.130943 0.127208 0.099 Uiso 1 1 calc R U . . .
H47C H 0.065427 0.162560 0.099012 0.099 Uiso 1 1 calc R U . . .
C48 C 0.0866(2) 0.2470(3) 0.0666(4) 0.084(2) Uani 1 1 d . . . . .
H48A H 0.052985 0.237981 0.041001 0.126 Uiso 1 1 calc R U . . .
H48B H 0.096396 0.267648 0.043362 0.126 Uiso 1 1 calc R U . . .
H48C H 0.091304 0.266663 0.101308 0.126 Uiso 1 1 calc R U . . .
C49 C 0.44269(15) 0.52103(16) 0.31616(19) 0.0313(9) Uani 1 1 d . . . . .
C50 C 0.43487(16) 0.53573(18) 0.3616(2) 0.0365(10) Uani 1 1 d . . . . .
H50 H 0.457793 0.556193 0.393776 0.044 Uiso 1 1 calc R U . . .
C51 C 0.39367(17) 0.52081(18) 0.3605(2) 0.0388(11) Uani 1 1 d . . . . .
H51 H 0.389196 0.530472 0.392474 0.047 Uiso 1 1 calc R U . . .
C52 C 0.35990(16) 0.49248(18) 0.3139(2) 0.0381(10) Uani 1 1 d . . . . .
H52 H 0.332515 0.481478 0.314141 0.046 Uiso 1 1 calc R U . . .
C53 C 0.36543(15) 0.47954(17) 0.2657(2) 0.0342(10) Uani 1 1 d . . . . .
H53 H 0.341132 0.460987 0.232551 0.041 Uiso 1 1 calc R U . . .
C54 C 0.40686(14) 0.49384(17) 0.26586(19) 0.0303(9) Uani 1 1 d . . . . .
C55 C 0.38468(13) 0.46767(17) 0.16427(18) 0.0305(9) Uani 1 1 d . . . . .
C56 C 0.40137(14) 0.43705(17) 0.13355(18) 0.0304(9) Uani 1 1 d . . . . .
C57 C 0.36909(15) 0.42207(19) 0.07436(19) 0.0369(10) Uani 1 1 d . . . . .
H57 H 0.379395 0.400220 0.054212 0.044 Uiso 1 1 calc R U . . .
C58 C 0.32203(16) 0.4386(2) 0.0444(2) 0.0465(12) Uani 1 1 d . . . . .
H58 H 0.300578 0.427913 0.004205 0.056 Uiso 1 1 calc R U . . .
C59 C 0.30647(16) 0.4707(2) 0.0729(2) 0.0454(12) Uani 1 1 d . . . . .
H59 H 0.274635 0.482736 0.052055 0.054 Uiso 1 1 calc R U . . .
C60 C 0.33781(15) 0.48510(19) 0.1325(2) 0.0377(10) Uani 1 1 d . . . . .
H60 H 0.327020 0.507254 0.151860 0.045 Uiso 1 1 calc R U . . .
C61 C 0.45150(17) 0.3287(2) 0.1134(2) 0.0421(11) Uani 1 1 d . . . . .
H61 H 0.423752 0.337183 0.072683 0.051 Uiso 1 1 calc R U . . .
C62 C 0.4332(3) 0.3044(2) 0.1499(3) 0.0677(18) Uani 1 1 d . . . . .
H62A H 0.423127 0.269329 0.135935 0.102 Uiso 1 1 calc R U . . .
H62B H 0.406050 0.323950 0.144995 0.102 Uiso 1 1 calc R U . . .
H62C H 0.458442 0.303978 0.192433 0.102 Uiso 1 1 calc R U . . .
C63 C 0.4839(2) 0.2925(2) 0.1056(3) 0.0606(15) Uani 1 1 d . . . . .
H63A H 0.513319 0.287356 0.144454 0.091 Uiso 1 1 calc R U . . .
H63B H 0.491552 0.307098 0.076870 0.091 Uiso 1 1 calc R U . . .
H63C H 0.467858 0.259662 0.090299 0.091 Uiso 1 1 calc R U . . .
C64 C 0.48996(16) 0.42050(19) 0.0898(2) 0.0378(10) Uani 1 1 d . . . . .
H64 H 0.491888 0.457869 0.098471 0.045 Uiso 1 1 calc R U . . .
C65 C 0.53867(17) 0.4061(2) 0.0987(2) 0.0487(12) Uani 1 1 d . . . . .
H65A H 0.539719 0.369257 0.093052 0.073 Uiso 1 1 calc R U . . .
H65B H 0.563976 0.415484 0.139431 0.073 Uiso 1 1 calc R U . . .
H65C H 0.543238 0.424351 0.069177 0.073 Uiso 1 1 calc R U . . .
C66 C 0.45147(19) 0.4149(2) 0.0242(2) 0.0534(14) Uani 1 1 d . . . . .
H66A H 0.461355 0.432208 -0.000969 0.080 Uiso 1 1 calc R U . . .
H66B H 0.421937 0.430209 0.017429 0.080 Uiso 1 1 calc R U . . .
H66C H 0.446207 0.378639 0.013567 0.080 Uiso 1 1 calc R U . . .
C67 C 0.5037(2) 0.6300(2) 0.3522(3) 0.0591(15) Uani 1 1 d . . . . .
H67 H 0.493141 0.625320 0.381673 0.071 Uiso 1 1 calc R U . . .
C68 C 0.5397(3) 0.6733(3) 0.3744(4) 0.092(2) Uani 1 1 d . . . . .
H68A H 0.551092 0.677916 0.346557 0.137 Uiso 1 1 calc R U . . .
H68B H 0.566607 0.665050 0.414540 0.137 Uiso 1 1 calc R U . . .
H68C H 0.524616 0.704858 0.376356 0.137 Uiso 1 1 calc R U . . .
C69 C 0.4612(2) 0.6435(2) 0.2925(3) 0.0704(18) Uani 1 1 d . . . . .
H69A H 0.447808 0.675814 0.295830 0.106 Uiso 1 1 calc R U . . .
H69B H 0.437289 0.616533 0.279765 0.106 Uiso 1 1 calc R U . . .
H69C H 0.470726 0.647048 0.262619 0.106 Uiso 1 1 calc R U . . .
C70 C 0.57247(18) 0.5493(2) 0.4262(2) 0.0518(13) Uani 1 1 d . . . . .
H70 H 0.575356 0.511427 0.424571 0.062 Uiso 1 1 calc R U . . .
C71 C 0.6215(2) 0.5702(3) 0.4455(3) 0.0671(17) Uani 1 1 d . . . . .
H71A H 0.621730 0.607224 0.450462 0.101 Uiso 1 1 calc R U . . .
H71B H 0.629158 0.562185 0.414603 0.101 Uiso 1 1 calc R U . . .
H71C H 0.645259 0.554538 0.483722 0.101 Uiso 1 1 calc R U . . .
C72 C 0.5602(2) 0.5583(3) 0.4742(2) 0.0672(17) Uani 1 1 d . . . . .
H72A H 0.585429 0.544415 0.512664 0.101 Uiso 1 1 calc R U . . .
H72B H 0.530051 0.541416 0.462520 0.101 Uiso 1 1 calc R U . . .
H72C H 0.557134 0.595045 0.478459 0.101 Uiso 1 1 calc R U . . .
C34 C 0.1739(7) 0.4239(7) 0.2833(9) 0.115(4) Uani 0.5 1 d . U P . .
H34C H 0.197521 0.401297 0.282949 0.172 Uiso 0.5 1 calc R U P . .
H34D H 0.156054 0.404947 0.297639 0.172 Uiso 0.5 1 calc R U P . .
H34E H 0.190158 0.452786 0.310165 0.172 Uiso 0.5 1 calc R U P . .
C33 C 0.1205(7) 0.4047(7) 0.0886(9) 0.114(4) Uani 0.5 1 d . U P . .
H33G H 0.116856 0.426386 0.055796 0.171 Uiso 0.5 1 calc R U P . .
H33H H 0.094680 0.379598 0.072600 0.171 Uiso 0.5 1 calc R U P . .
H33I H 0.151093 0.387006 0.107269 0.171 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -5.2580 11.3041 '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
K1 U1 K2 93.67(3) . . ?
P1 U1 K1 114.74(4) . . ?
P1 U1 K2 120.98(3) . . ?
P1 U1 P2 171.72(4) . . ?
P1 U1 P4 90.41(4) . . ?
P2 U1 K1 67.36(5) . . ?
P2 U1 K2 50.83(3) . . ?
P3 U1 K1 126.78(4) . . ?
P3 U1 K2 120.41(4) . . ?
P3 U1 P1 83.13(5) . . ?
P3 U1 P2 102.10(5) . . ?
P3 U1 P4 170.86(4) . . ?
P4 U1 K1 50.69(3) . . ?
P4 U1 K2 68.53(3) . . ?
P4 U1 P2 85.08(5) . . ?
N1 U1 K1 85.98(14) . . ?
N1 U1 K2 136.50(10) . . ?
N1 U1 P1 30.27(13) . . ?
N1 U1 P2 153.32(14) . . ?
N1 U1 P3 92.93(12) . . ?
N1 U1 P4 78.31(12) . . ?
N1 U1 N2 130.49(17) . . ?
N1 U1 N4 87.91(14) . . ?
N1 U1 N5 65.96(16) . . ?
N1 U1 N6 117.43(16) . . ?
N2 U1 K1 50.33(13) . . ?
N2 U1 K2 76.38(10) . . ?
N2 U1 P1 160.13(11) . . ?
N2 U1 P2 26.76(11) . . ?
N2 U1 P3 96.45(13) . . ?
N2 U1 P4 87.43(13) . . ?
N3 U1 K1 139.38(14) . . ?
N3 U1 K2 89.48(12) . . ?
N3 U1 P1 97.70(14) . . ?
N3 U1 P2 84.12(14) . . ?
N3 U1 P3 31.00(12) . . ?
N3 U1 P4 157.58(12) . . ?
N3 U1 N1 118.14(18) . . ?
N3 U1 N2 91.66(19) . . ?
N3 U1 N4 131.92(16) . . ?
N3 U1 N5 115.91(16) . . ?
N3 U1 N6 65.89(16) . . ?
N4 U1 K1 76.66(12) . . ?
N4 U1 K2 50.21(10) . . ?
N4 U1 P1 85.95(10) . . ?
N4 U1 P2 86.84(10) . . ?
N4 U1 P3 156.55(12) . . ?
N4 U1 P4 27.61(11) . . ?
N4 U1 N2 100.77(16) . . ?
N5 U1 K1 41.65(11) . . ?
N5 U1 K2 133.73(11) . . ?
N5 U1 P1 94.60(11) . . ?
N5 U1 P2 91.83(11) . . ?
N5 U1 P3 90.07(11) . . ?
N5 U1 P4 83.99(10) . . ?
N5 U1 N2 65.53(15) . . ?
N5 U1 N4 111.49(15) . . ?
N6 U1 K1 134.08(11) . . ?
N6 U1 K2 41.63(11) . . ?
N6 U1 P1 89.34(11) . . ?
N6 U1 P2 84.02(11) . . ?
N6 U1 P3 92.89(11) . . ?
N6 U1 P4 93.49(10) . . ?
N6 U1 N2 110.50(15) . . ?
N6 U1 N4 66.24(15) . . ?
N6 U1 N5 175.34(15) . . ?
K3 U2 K3 93.36(3) . 2_655 ?
P7 U2 K3 117.59(3) 2_655 2_655 ?
P7 U2 K3 122.38(3) . 2_655 ?
P7 U2 K3 122.38(3) 2_655 . ?
P7 U2 K3 117.59(3) . . ?
P7 U2 P7 86.58(5) 2_655 . ?
P7 U2 P9 93.13(3) . 2_655 ?
P7 U2 P9 172.39(3) . . ?
P7 U2 P9 93.13(3) 2_655 . ?
P7 U2 P9 172.39(3) 2_655 2_655 ?
P9 U2 K3 68.85(2) 2_655 2_655 ?
P9 U2 K3 51.32(2) 2_655 . ?
P9 U2 K3 68.85(2) . . ?
P9 U2 K3 51.32(2) . 2_655 ?
P9 U2 P9 88.16(4) . 2_655 ?
N7 U2 K3 138.55(9) 2_655 . ?
N7 U2 K3 138.55(9) . 2_655 ?
N7 U2 K3 87.67(9) . . ?
N7 U2 K3 87.67(9) 2_655 2_655 ?
N7 U2 P7 31.16(9) 2_655 2_655 ?
N7 U2 P7 31.16(9) . . ?
N7 U2 P7 95.95(9) . 2_655 ?
N7 U2 P7 95.95(9) 2_655 . ?
N7 U2 P9 80.10(9) . 2_655 ?
N7 U2 P9 156.10(9) 2_655 2_655 ?
N7 U2 P9 156.10(9) . . ?
N7 U2 P9 80.09(9) 2_655 . ?
N7 U2 N7 117.79(18) 2_655 . ?
N7 U2 N9 130.48(11) . . ?
N7 U2 N9 130.48(11) 2_655 2_655 ?
N7 U2 N9 89.52(12) 2_655 . ?
N7 U2 N9 89.52(12) . 2_655 ?
N7 U2 N8 65.32(12) . . ?
N7 U2 N8 116.85(12) 2_655 . ?
N7 U2 N8 65.32(12) 2_655 2_655 ?
N7 U2 N8 116.86(12) . 2_655 ?
N9 U2 K3 50.73(8) . . ?
N9 U2 K3 77.42(8) 2_655 . ?
N9 U2 K3 77.42(8) . 2_655 ?
N9 U2 K3 50.73(8) 2_655 2_655 ?
N9 U2 P7 88.04(9) 2_655 . ?
N9 U2 P7 88.04(9) . 2_655 ?
N9 U2 P7 159.55(8) . . ?
N9 U2 P7 159.55(8) 2_655 2_655 ?
N9 U2 P9 89.63(9) 2_655 . ?
N9 U2 P9 27.82(8) 2_655 2_655 ?
N9 U2 P9 89.62(9) . 2_655 ?
N9 U2 P9 27.82(8) . . ?
N9 U2 N9 103.35(17) . 2_655 ?
N8 U2 K3 134.09(9) 2_655 . ?
N8 U2 K3 42.17(9) . . ?
N8 U2 K3 134.09(9) . 2_655 ?
N8 U2 K3 42.17(9) 2_655 2_655 ?
N8 U2 P7 94.59(8) 2_655 2_655 ?
N8 U2 P7 88.17(9) . 2_655 ?
N8 U2 P7 94.59(8) . . ?
N8 U2 P7 88.17(9) 2_655 . ?
N8 U2 P9 84.26(9) 2_655 . ?
N8 U2 P9 93.01(8) . . ?
N8 U2 P9 93.01(8) 2_655 2_655 ?
N8 U2 P9 84.26(9) . 2_655 ?
N8 U2 N9 111.93(11) . 2_655 ?
N8 U2 N9 65.51(11) . . ?
N8 U2 N9 65.51(11) 2_655 2_655 ?
N8 U2 N9 111.93(11) 2_655 . ?
N8 U2 N8 176.21(17) . 2_655 ?
P4 K1 U1 51.99(4) . . ?
O1 K1 U1 173.6(3) . . ?
O1 K1 P4 133.1(3) . . ?
O1 K1 N2 138.7(3) . . ?
O1 K1 N5 144.8(3) . . ?
O1 K1 C7 124.6(3) . . ?
O1 K1 C12 123.0(3) . . ?
N2 K1 U1 35.18(9) . . ?
N2 K1 P4 76.75(9) . . ?
N5 K1 U1 33.50(9) . . ?
N5 K1 P4 78.36(10) . . ?
N5 K1 N2 50.02(12) . . ?
N5 K1 C7 27.42(14) . . ?
N5 K1 C12 46.24(14) . . ?
C7 K1 U1 50.88(11) . . ?
C7 K1 P4 102.11(13) . . ?
C7 K1 N2 45.01(13) . . ?
C7 K1 C12 27.03(15) . . ?
C12 K1 U1 50.69(11) . . ?
C12 K1 P4 99.77(12) . . ?
C12 K1 N2 25.09(13) . . ?
N6 K2 C13 46.42(13) . . ?
N6 K2 C18 27.69(13) . . ?
N6 K2 C52 99.48(13) . 4_545 ?
C18 K2 C13 26.71(15) . . ?
C18 K2 C52 77.95(13) . 4_545 ?
C52 K2 C13 83.94(13) 4_545 . ?
P9 K3 U2 52.34(2) 2_655 . ?
P9 K3 C2 147.81(13) 2_655 . ?
P9 K3 C5 142.67(11) 2_655 . ?
N9 K3 U2 35.39(6) . . ?
N9 K3 P9 78.29(6) . 2_655 ?
N9 K3 C2 111.09(12) . . ?
N9 K3 C5 135.34(12) . . ?
N9 K3 C53 96.38(10) . . ?
N9 K3 C54 75.03(10) . . ?
N8 K3 U2 34.01(6) . . ?
N8 K3 P9 78.49(7) . 2_655 ?
N8 K3 N9 50.08(9) . . ?
N8 K3 C2 131.78(13) . . ?
N8 K3 C3 107.98(15) . . ?
N8 K3 C4 97.79(14) . . ?
N8 K3 C5 109.19(13) . . ?
N8 K3 C53 46.98(10) . . ?
N8 K3 C54 25.24(10) . . ?
N8 K3 C55 27.39(10) . . ?
N8 K3 C56 46.14(11) . . ?
C2 K3 U2 146.17(10) . . ?
C3 K3 U2 130.01(12) . . ?
C3 K3 P9 170.13(16) . 2_655 ?
C3 K3 N9 99.94(13) . . ?
C3 K3 C2 24.15(17) . . ?
C3 K3 C4 25.09(18) . . ?
C3 K3 C5 43.19(17) . . ?
C3 K3 C53 95.23(17) . . ?
C3 K3 C54 111.26(17) . . ?
C3 K3 C56 79.10(13) . . ?
C4 K3 U2 129.34(12) . . ?
C4 K3 P9 163.94(14) . 2_655 ?
C4 K3 N9 111.49(13) . . ?
C4 K3 C2 42.23(18) . . ?
C4 K3 C5 24.30(15) . . ?
C4 K3 C53 72.13(16) . . ?
C4 K3 C54 92.12(15) . . ?
C4 K3 C56 86.57(13) . . ?
C5 K3 U2 143.16(11) . . ?
C5 K3 C2 48.15(17) . . ?
C53 K3 U2 76.24(8) . . ?
C53 K3 P9 94.62(9) . 2_655 ?
C53 K3 C2 113.96(15) . . ?
C53 K3 C5 69.80(14) . . ?
C54 K3 U2 51.29(7) . . ?
C54 K3 P9 77.83(8) . 2_655 ?
C54 K3 C2 133.94(15) . . ?
C54 K3 C5 94.20(14) . . ?
C54 K3 C53 24.96(10) . . ?
C55 K3 U2 51.27(7) . . ?
C55 K3 P9 102.54(8) . 2_655 ?
C55 K3 N9 44.83(10) . . ?
C55 K3 C2 105.23(13) . . ?
C55 K3 C3 82.32(14) . . ?
C55 K3 C4 78.30(13) . . ?
C55 K3 C5 97.00(13) . . ?
C55 K3 C53 57.36(11) . . ?
C55 K3 C54 45.90(11) . . ?
C55 K3 C56 26.58(11) . . ?
C56 K3 U2 51.25(7) . . ?
C56 K3 P9 101.33(8) . 2_655 ?
C56 K3 N9 25.43(9) . . ?
C56 K3 C2 96.34(12) . . ?
C56 K3 C5 110.03(12) . . ?
C56 K3 C53 83.93(11) . . ?
C56 K3 C54 69.74(11) . . ?
N1 P1 U1 45.55(15) . . ?
N1 P1 C25 111.3(3) . . ?
N1 P1 C28 106.7(3) . . ?
C25 P1 U1 116.23(19) . . ?
C28 P1 U1 137.0(2) . . ?
C28 P1 C25 103.9(3) . . ?
K2 P2 U1 76.23(4) . . ?
N2 P2 U1 40.37(17) . . ?
N2 P2 K2 114.25(17) . . ?
N2 P2 C31A 113.8(5) . . ?
N2 P2 C31B 103.1(8) . . ?
N2 P2 C34A 114.2(9) . . ?
N2 P2 C34B 107.3(5) . . ?
C31A P2 U1 150.2(5) . . ?
C31A P2 K2 118.1(5) . . ?
C31A P2 C34A 87.0(13) . . ?
C31B P2 U1 132.7(7) . . ?
C31B P2 K2 112.2(9) . . ?
C31B P2 C34B 119.2(9) . . ?
C34A P2 U1 115.4(12) . . ?
C34A P2 K2 106.2(10) . . ?
C34B P2 U1 103.2(6) . . ?
C34B P2 K2 101.2(4) . . ?
N3 P3 U1 45.67(18) . . ?
N3 P3 C37 104.6(3) . . ?
N3 P3 C40A 106.9(6) . . ?
N3 P3 C40B 116.7(6) . . ?
C37 P3 U1 130.8(3) . . ?
C37 P3 C40A 110.9(7) . . ?
C37 P3 C40B 90.4(8) . . ?
C40A P3 U1 115.1(6) . . ?
C40B P3 U1 135.4(8) . . ?
K1 P4 U1 77.32(4) . . ?
N4 P4 U1 41.89(14) . . ?
N4 P4 K1 115.92(15) . . ?
N4 P4 C43 111.9(3) . . ?
N4 P4 C46 110.0(2) . . ?
C43 P4 U1 108.58(18) . . ?
C43 P4 K1 103.69(19) . . ?
C46 P4 U1 144.89(19) . . ?
C46 P4 K1 112.5(2) . . ?
C46 P4 C43 101.7(2) . . ?
N7 P7 U2 46.51(12) . . ?
N7 P7 C67 106.2(2) . . ?
N7 P7 C70 109.4(2) . . ?
C67 P7 U2 137.3(2) . . ?
C67 P7 C70 105.1(3) . . ?
C70 P7 U2 114.57(18) . . ?
K3 P9 U2 76.34(3) 2_655 . ?
N9 P9 U2 41.96(12) . . ?
N9 P9 K3 114.93(12) . 2_655 ?
N9 P9 C61 109.4(2) . . ?
N9 P9 C64 110.8(2) . . ?
C61 P9 U2 145.26(15) . . ?
C61 P9 K3 114.68(17) . 2_655 ?
C61 P9 C64 103.1(2) . . ?
C64 P9 U2 106.22(15) . . ?
C64 P9 K3 103.05(14) . 2_655 ?
C31 O1 K1 126.7(12) . . ?
C32 O1 K1 121.2(11) . . ?
C32 O1 C31 111.9(15) . . ?
P1 N1 U1 104.2(2) . . ?
C1 N1 U1 121.9(4) . . ?
C1 N1 P1 133.7(4) . . ?
U1 N2 K1 94.49(15) . . ?
P2 N2 U1 112.9(2) . . ?
P2 N2 K1 117.4(3) . . ?
C12 N2 U1 116.1(4) . . ?
C12 N2 K1 73.5(3) . . ?
C12 N2 P2 128.6(4) . . ?
P3 N3 U1 103.3(2) . . ?
C24 N3 U1 122.8(4) . . ?
C24 N3 P3 131.9(4) . . ?
U1 N4 K2 94.81(13) . . ?
P4 N4 U1 110.5(2) . . ?
P4 N4 K2 119.9(2) . . ?
C13 N4 U1 115.2(3) . . ?
C13 N4 K2 73.3(2) . . ?
C13 N4 P4 131.0(3) . . ?
P7 N7 U2 102.33(16) . . ?
C49 N7 U2 122.8(3) . . ?
C49 N7 P7 134.6(3) . . ?
U2 N9 K3 93.88(10) . . ?
P9 N9 U2 110.22(16) . . ?
P9 N9 K3 119.51(17) . . ?
C56 N9 U2 116.4(3) . . ?
C56 N9 K3 74.7(2) . . ?
C56 N9 P9 130.1(3) . . ?
U1 N5 K1 104.85(14) . . ?
C6 N5 U1 119.8(3) . . ?
C6 N5 K1 89.0(3) . . ?
C7 N5 U1 117.2(3) . . ?
C7 N5 K1 78.9(3) . . ?
C7 N5 C6 123.0(5) . . ?
U1 N6 K2 105.15(17) . . ?
C18 N6 U1 116.0(3) . . ?
C18 N6 K2 79.9(3) . . ?
C19 N6 U1 120.0(3) . . ?
C19 N6 K2 93.7(3) . . ?
C19 N6 C18 123.3(5) . . ?
U2 N8 K3 103.82(12) . . ?
C54 N8 U2 119.9(3) . . ?
C54 N8 K3 92.1(2) . . ?
C54 N8 C55 123.1(3) . . ?
C55 N8 U2 116.6(2) . . ?
C55 N8 K3 81.1(2) . . ?
N1 C1 C6 113.8(5) . . ?
C2 C1 N1 127.5(6) . . ?
C2 C1 C6 118.6(6) . . ?
K3 C2 H2 111.3 . . ?
C1 C2 K3 94.1(3) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(7) . . ?
C3 C2 K3 64.9(3) . . ?
C3 C2 H2 119.1 . . ?
K3 C3 H3 101.0 . . ?
C2 C3 K3 91.0(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 K3 77.9(3) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
K3 C4 H4 103.1 . . ?
C3 C4 K3 77.1(3) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.7(6) . . ?
C5 C4 K3 90.3(3) . . ?
C5 C4 H4 118.7 . . ?
K3 C5 H5 112.5 . . ?
C4 C5 K3 65.4(3) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(6) . . ?
C6 C5 K3 91.5(3) . . ?
C6 C5 H5 120.6 . . ?
N5 C6 C1 115.1(5) . . ?
N5 C6 C5 125.6(6) . . ?
C5 C6 C1 118.7(5) . . ?
N5 C7 K1 73.7(3) . . ?
N5 C7 C8 126.7(5) . . ?
N5 C7 C12 115.0(5) . . ?
C8 C7 K1 116.3(4) . . ?
C8 C7 C12 118.1(5) . . ?
C12 C7 K1 84.0(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(6) . . ?
C12 C11 H11 119.2 . . ?
N2 C12 K1 81.4(3) . . ?
N2 C12 C7 115.1(5) . . ?
N2 C12 C11 126.9(5) . . ?
C7 C12 K1 69.0(3) . . ?
C11 C12 K1 119.1(5) . . ?
C11 C12 C7 118.0(5) . . ?
N4 C13 K2 81.2(3) . . ?
N4 C13 C18 115.3(4) . . ?
C14 C13 K2 116.5(3) . . ?
C14 C13 N4 126.1(5) . . ?
C14 C13 C18 118.5(5) . . ?
C18 C13 K2 70.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
N6 C18 K2 72.5(3) . . ?
N6 C18 C13 115.0(5) . . ?
C13 C18 K2 82.7(3) . . ?
C17 C18 K2 116.9(3) . . ?
C17 C18 N6 126.6(6) . . ?
C17 C18 C13 118.4(5) . . ?
N6 C19 K2 61.4(3) . . ?
N6 C19 C20 126.5(5) . . ?
N6 C19 C24 115.0(5) . . ?
C20 C19 K2 81.1(3) . . ?
C20 C19 C24 118.3(5) . . ?
C24 C19 K2 129.9(4) . . ?
K2 C20 H20 65.3 . . ?
C19 C20 K2 74.6(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 K2 132.9(5) . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
N3 C24 C19 112.6(5) . . ?
C23 C24 N3 127.5(6) . . ?
C23 C24 C19 119.9(6) . . ?
P1 C25 H25 105.2 . . ?
C26 C25 P1 118.9(4) . . ?
C26 C25 H25 105.2 . . ?
C27 C25 P1 109.4(5) . . ?
C27 C25 H25 105.2 . . ?
C27 C25 C26 111.7(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C28 H28 107.8 . . ?
C29 C28 P1 110.0(5) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 P1 112.1(5) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 111.2(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 110.0 . . ?
O1 C31 H31B 110.0 . . ?
O1 C31 C33 108.6(16) . . ?
H31A C31 H31B 108.4 . . ?
C33 C31 H31A 110.0 . . ?
C33 C31 H31B 110.0 . . ?
P2 C31A H31C 113.3 . . ?
C32B C31A P2 104.7(16) . . ?
C32B C31A H31C 113.3 . . ?
C33A C31A P2 103.9(9) . . ?
C33A C31A H31C 113.3 . . ?
C33A C31A C32B 107.4(12) . . ?
P2 C31B H31D 108.0 . . ?
C32A C31B P2 104.8(15) . . ?
C32A C31B H31D 108.0 . . ?
C32A C31B C33B 111.8(17) . . ?
C33B C31B P2 115.8(15) . . ?
C33B C31B H31D 108.0 . . ?
O1 C32 H32A 108.6 . . ?
O1 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C34 C32 O1 114.8(19) . . ?
C34 C32 H32A 108.6 . . ?
C34 C32 H32B 108.6 . . ?
C31B C32A H32C 109.5 . . ?
C31B C32A H32D 109.5 . . ?
C31B C32A H32E 109.5 . . ?
H32C C32A H32D 109.5 . . ?
H32C C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32B H32F 108.6 . . ?
C31A C32B H32G 110.6 . . ?
C31A C32B H32H 109.1 . . ?
H32F C32B H32G 109.5 . . ?
H32F C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
P2 C34A H34A 113.2 . . ?
C35A C34A P2 104(2) . . ?
C35A C34A H34A 113.2 . . ?
C36A C34A P2 113(2) . . ?
C36A C34A H34A 113.2 . . ?
C36A C34A C35A 99(3) . . ?
P2 C34B H34B 109.9 . . ?
C35B C34B P2 108.0(11) . . ?
C35B C34B H34B 109.9 . . ?
C36B C34B P2 116.7(12) . . ?
C36B C34B H34B 109.9 . . ?
C36B C34B C35B 102.1(13) . . ?
C34A C35A H35A 114.9 . . ?
C34A C35A H35B 104.1 . . ?
C34A C35A H35C 109.2 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
P3 C37 H37 107.5 . . ?
C38 C37 P3 110.8(6) . . ?
C38 C37 H37 107.5 . . ?
C38 C37 C39 112.7(10) . . ?
C39 C37 P3 110.8(8) . . ?
C39 C37 H37 107.5 . . ?
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 . . ?
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 . . ?
P3 C40A H40A 97.7 . . ?
C41B C40A P3 112.1(12) . . ?
C41B C40A H40A 97.7 . . ?
C42B C40A P3 124.8(13) . . ?
C42B C40A H40A 97.7 . . ?
C42B C40A C41B 117.8(14) . . ?
P3 C40B H40B 114.0 . . ?
C41A C40B P3 107.3(11) . . ?
C41A C40B H40B 114.0 . . ?
C41A C40B C42A 102.3(16) . . ?
C42A C40B P3 104.1(11) . . ?
C42A C40B H40B 114.0 . . ?
C40B C41A H41A 109.5 . . ?
C40B C41A H41B 109.5 . . ?
C40B C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C41B H41D 108.1 . . ?
C40A C41B H41E 109.3 . . ?
C40A C41B H41F 111.1 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42A H42A 109.5 . . ?
C40B C42A H42B 109.5 . . ?
C40B C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40A C42B H42D 109.5 . . ?
C40A C42B H42E 109.5 . . ?
C40A C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
P4 C43 H43 105.3 . . ?
C44 C43 P4 108.6(4) . . ?
C44 C43 H43 105.3 . . ?
C45 C43 P4 120.6(4) . . ?
C45 C43 H43 105.3 . . ?
C45 C43 C44 110.4(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 . . ?
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 . . ?
P4 C46 H46 108.5 . . ?
C47 C46 P4 110.9(4) . . ?
C47 C46 H46 108.5 . . ?
C48 C46 P4 110.2(4) . . ?
C48 C46 H46 108.5 . . ?
C48 C46 C47 110.3(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 . . ?
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 . . ?
N7 C49 C54 113.2(4) . . ?
C50 C49 N7 127.3(4) . . ?
C50 C49 C54 119.4(4) . . ?
K2 C50 H50 116.1 4 . ?
C49 C50 K2 89.4(3) . 4 ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.9(4) . . ?
C51 C50 K2 64.9(3) . 4 ?
C51 C50 H50 119.6 . . ?
K2 C51 H51 105.2 4 . ?
C50 C51 K2 91.8(3) . 4 ?
C50 C51 H51 119.9 . . ?
C52 C51 K2 73.0(3) . 4 ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
K2 C52 H52 102.8 4 . ?
C51 C52 K2 82.1(3) . 4 ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(4) . . ?
C53 C52 K2 85.3(3) . 4 ?
C53 C52 H52 119.9 . . ?
K2 C53 K3 160.28(15) 4 . ?
K2 C53 H53 107.8 4 . ?
K3 C53 H53 66.7 . . ?
C52 C53 K2 69.6(3) . 4 ?
C52 C53 K3 129.9(3) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C54 C53 K2 92.5(3) . 4 ?
C54 C53 K3 75.6(2) . . ?
C54 C53 H53 119.8 . . ?
N8 C54 K3 62.7(2) . . ?
N8 C54 C49 115.3(3) . . ?
N8 C54 C53 125.8(4) . . ?
C49 C54 K3 127.9(3) . . ?
C53 C54 K3 79.4(3) . . ?
C53 C54 C49 118.5(4) . . ?
N8 C55 K3 71.5(2) . . ?
N8 C55 C56 115.1(3) . . ?
C56 C55 K3 83.2(3) . . ?
C60 C55 K3 116.5(3) . . ?
C60 C55 N8 126.0(4) . . ?
C60 C55 C56 118.8(4) . . ?
N9 C56 K3 79.9(2) . . ?
N9 C56 C55 114.5(3) . . ?
C55 C56 K3 70.2(2) . . ?
C57 C56 K3 117.4(3) . . ?
C57 C56 N9 126.8(4) . . ?
C57 C56 C55 118.7(4) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.1(4) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(4) . . ?
C60 C59 H59 120.2 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.4(4) . . ?
C59 C60 H60 119.3 . . ?
P9 C61 H61 108.5 . . ?
C62 C61 P9 110.1(4) . . ?
C62 C61 H61 108.5 . . ?
C62 C61 C63 111.1(5) . . ?
C63 C61 P9 110.2(4) . . ?
C63 C61 H61 108.5 . . ?
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 . . ?
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 . . ?
P9 C64 H64 105.5 . . ?
C65 C64 P9 108.9(3) . . ?
C65 C64 H64 105.5 . . ?
C66 C64 P9 120.5(3) . . ?
C66 C64 H64 105.5 . . ?
C66 C64 C65 109.9(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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 . . ?
P7 C67 H67 108.3 . . ?
C68 C67 P7 112.4(5) . . ?
C68 C67 H67 108.3 . . ?
C69 C67 P7 109.5(4) . . ?
C69 C67 H67 108.3 . . ?
C69 C67 C68 109.9(6) . . ?
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 . . ?
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 . . ?
P7 C70 H70 105.2 . . ?
C71 C70 P7 109.2(4) . . ?
C71 C70 H70 105.2 . . ?
C72 C70 P7 119.4(4) . . ?
C72 C70 H70 105.2 . . ?
C72 C70 C71 111.3(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 . . ?
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 . . ?
C32 C34 H34C 109.5 . . ?
C32 C34 H34D 109.5 . . ?
C32 C34 H34E 109.5 . . ?
H34C C34 H34D 109.5 . . ?
H34C C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C31 C33 H33G 109.5 . . ?
C31 C33 H33H 109.5 . . ?
C31 C33 H33I 109.5 . . ?
H33G C33 H33H 109.5 . . ?
H33G C33 H33I 109.5 . . ?
H33H C33 H33I 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 K1 4.197(2) . ?
U1 K2 4.1994(11) . ?
U1 P1 3.2010(15) . ?
U1 P2 3.4504(18) . ?
U1 P3 3.1579(17) . ?
U1 P4 3.3894(14) . ?
U1 N1 2.357(4) . ?
U1 N2 2.426(5) . ?
U1 N3 2.321(5) . ?
U1 N4 2.416(4) . ?
U1 N5 2.397(5) . ?
U1 N6 2.384(4) . ?
U2 K3 4.1690(10) . ?
U2 K3 4.1692(10) 2_655 ?
U2 P7 3.1480(12) 2_655 ?
U2 P7 3.1481(12) . ?
U2 P9 3.3964(11) 2_655 ?
U2 P9 3.3964(11) . ?
U2 N7 2.338(3) . ?
U2 N7 2.338(4) 2_655 ?
U2 N9 2.420(3) . ?
U2 N9 2.420(3) 2_655 ?
U2 N8 2.402(3) . ?
U2 N8 2.402(3) 2_655 ?
K1 P4 3.329(2) . ?
K1 O1 2.783(12) . ?
K1 N2 3.240(6) . ?
K1 N5 2.886(5) . ?
K1 C7 2.950(6) . ?
K1 C12 3.143(6) . ?
K2 N6 2.890(5) . ?
K2 C13 3.138(5) . ?
K2 C18 2.984(5) . ?
K2 C52 3.095(5) 4_545 ?
K3 P9 3.3493(14) 2_655 ?
K3 N9 3.235(4) . ?
K3 N8 2.882(4) . ?
K3 C2 3.412(5) . ?
K3 C3 3.090(5) . ?
K3 C4 3.100(5) . ?
K3 C5 3.410(5) . ?
K3 C53 3.290(4) . ?
K3 C54 3.242(5) . ?
K3 C55 3.003(5) . ?
K3 C56 3.170(4) . ?
P1 N1 1.664(6) . ?
P1 C25 1.878(6) . ?
P1 C28 1.864(6) . ?
P2 N2 1.686(5) . ?
P2 C31A 1.784(13) . ?
P2 C31B 1.835(18) . ?
P2 C34A 1.932(17) . ?
P2 C34B 1.972(13) . ?
P3 N3 1.672(5) . ?
P3 C37 1.864(9) . ?
P3 C40A 1.879(13) . ?
P3 C40B 1.876(14) . ?
P4 N4 1.677(5) . ?
P4 C43 1.889(5) . ?
P4 C46 1.873(6) . ?
P7 N7 1.667(4) . ?
P7 C67 1.841(6) . ?
P7 C70 1.892(6) . ?
P9 N9 1.689(3) . ?
P9 C61 1.866(5) . ?
P9 C64 1.877(5) . ?
O1 C31 1.347(16) . ?
O1 C32 1.337(17) . ?
N1 C1 1.397(8) . ?
N2 C12 1.390(7) . ?
N3 C24 1.405(8) . ?
N4 C13 1.414(7) . ?
N7 C49 1.394(5) . ?
N9 C56 1.411(5) . ?
N5 C6 1.400(7) . ?
N5 C7 1.384(7) . ?
N6 C18 1.408(6) . ?
N6 C19 1.389(7) . ?
N8 C54 1.383(5) . ?
N8 C55 1.398(5) . ?
C1 C2 1.393(8) . ?
C1 C6 1.428(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.344(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(8) . ?
C7 C8 1.407(7) . ?
C7 C12 1.436(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C13 C14 1.400(7) . ?
C13 C18 1.422(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(8) . ?
C19 C20 1.403(8) . ?
C19 C24 1.432(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(9) . ?
C25 H25 1.0000 . ?
C25 C26 1.545(9) . ?
C25 C27 1.528(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.525(9) . ?
C28 C30 1.503(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.42(3) . ?
C31A H31C 1.0000 . ?
C31A C32B 1.661(16) . ?
C31A C33A 1.628(15) . ?
C31B H31D 1.0000 . ?
C31B C32A 1.681(17) . ?
C31B C33B 1.693(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.27(2) . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32B H32F 0.9799 . ?
C32B H32G 0.9806 . ?
C32B H32H 0.9798 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.56(2) . ?
C34A C36A 1.52(2) . ?
C34B H34B 1.0000 . ?
C34B C35B 1.565(15) . ?
C34B C36B 1.501(16) . ?
C35A H35A 0.9804 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.529(14) . ?
C37 C39 1.553(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A H40A 1.0000 . ?
C40A C41B 1.562(14) . ?
C40A C42B 1.50(2) . ?
C40B H40B 1.0000 . ?
C40B C41A 1.562(14) . ?
C40B C42A 1.62(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9801 . ?
C41B H41E 0.9797 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.528(9) . ?
C43 C45 1.525(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.525(8) . ?
C46 C48 1.518(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.387(6) . ?
C49 C54 1.417(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.412(6) . ?
C55 C56 1.428(6) . ?
C55 C60 1.396(6) . ?
C56 C57 1.398(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(7) . ?
C60 H60 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.505(8) . ?
C61 C63 1.520(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.544(6) . ?
C64 C66 1.515(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.522(9) . ?
C67 C69 1.497(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.523(8) . ?
C70 C72 1.517(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C33 H33G 0.9800 . ?
C33 H33H 0.9800 . ?
C33 H33I 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
U1 P1 N1 C1 175.1(6) . . . . ?
U1 P1 C25 C26 124.9(5) . . . . ?
U1 P1 C25 C27 -105.1(4) . . . . ?
U1 P1 C28 C29 8.5(7) . . . . ?
U1 P1 C28 C30 132.7(5) . . . . ?
U1 P2 N2 K1 108.3(3) . . . . ?
U1 P2 N2 C12 -161.4(8) . . . . ?
U1 P2 C31A C32B 140.0(12) . . . . ?
U1 P2 C31A C33A 27.4(16) . . . . ?
U1 P2 C31B C32A 159.5(8) . . . . ?
U1 P2 C31B C33B 36(2) . . . . ?
U1 P3 N3 C24 163.7(7) . . . . ?
U1 P3 C37 C38 11.1(8) . . . . ?
U1 P3 C37 C39 136.9(7) . . . . ?
U1 P3 C40A C41B -91.4(16) . . . . ?
U1 P3 C40A C42B 115.0(17) . . . . ?
U1 P3 C40B C41A -92.2(15) . . . . ?
U1 P3 C40B C42A 15.8(15) . . . . ?
U1 P4 N4 K2 108.5(3) . . . . ?
U1 P4 N4 C13 -158.1(5) . . . . ?
U1 P4 C43 C44 -105.4(4) . . . . ?
U1 P4 C43 C45 125.7(5) . . . . ?
U1 P4 C46 C47 8.3(7) . . . . ?
U1 P4 C46 C48 130.7(4) . . . . ?
U1 N1 C1 C2 -162.2(4) . . . . ?
U1 N1 C1 C6 15.2(6) . . . . ?
U1 N2 C12 K1 86.9(3) . . . . ?
U1 N2 C12 C7 25.0(7) . . . . ?
U1 N2 C12 C11 -153.0(6) . . . . ?
U1 N3 C24 C19 16.6(7) . . . . ?
U1 N3 C24 C23 -161.6(6) . . . . ?
U1 N4 C13 K2 87.4(2) . . . . ?
U1 N4 C13 C14 -156.1(4) . . . . ?
U1 N4 C13 C18 23.9(5) . . . . ?
U1 N5 C6 C1 -13.6(6) . . . . ?
U1 N5 C6 C5 157.7(4) . . . . ?
U1 N5 C7 K1 -101.1(3) . . . . ?
U1 N5 C7 C8 147.9(5) . . . . ?
U1 N5 C7 C12 -26.0(6) . . . . ?
U1 N6 C18 K2 -102.0(3) . . . . ?
U1 N6 C18 C13 -29.1(5) . . . . ?
U1 N6 C18 C17 147.1(4) . . . . ?
U1 N6 C19 K2 109.8(3) . . . . ?
U1 N6 C19 C20 161.4(5) . . . . ?
U1 N6 C19 C24 -13.6(7) . . . . ?
U2 P7 N7 C49 -173.7(5) . . . . ?
U2 P7 C67 C68 -132.0(5) . . . . ?
U2 P7 C67 C69 -9.5(6) . . . . ?
U2 P7 C70 C71 104.7(4) . . . . ?
U2 P7 C70 C72 -125.6(4) . . . . ?
U2 P9 N9 K3 -106.9(2) . . . . ?
U2 P9 N9 C56 158.4(5) . . . . ?
U2 P9 C61 C62 -19.7(6) . . . . ?
U2 P9 C61 C63 -142.5(3) . . . . ?
U2 P9 C64 C65 104.8(3) . . . . ?
U2 P9 C64 C66 -126.9(4) . . . . ?
U2 N7 C49 C50 162.1(4) . . . . ?
U2 N7 C49 C54 -15.2(5) . . . . ?
U2 N9 C56 K3 -86.71(19) . . . . ?
U2 N9 C56 C55 -24.1(5) . . . . ?
U2 N9 C56 C57 156.5(4) . . . . ?
U2 N8 C54 K3 -107.2(2) . . . . ?
U2 N8 C54 C49 14.1(5) . . . . ?
U2 N8 C54 C53 -158.4(3) . . . . ?
U2 N8 C55 K3 101.1(2) . . . . ?
U2 N8 C55 C56 28.2(5) . . . . ?
U2 N8 C55 C60 -149.2(4) . . . . ?
K1 P4 N4 U1 -24.8(2) . . . . ?
K1 P4 N4 K2 83.69(19) . . . . ?
K1 P4 N4 C13 177.1(4) . . . . ?
K1 P4 C43 C44 -24.4(4) . . . . ?
K1 P4 C43 C45 -153.3(5) . . . . ?
K1 P4 C46 C47 -91.8(4) . . . . ?
K1 P4 C46 C48 30.5(5) . . . . ?
K1 O1 C31 C33 3(2) . . . . ?
K1 O1 C32 C34 4(2) . . . . ?
K1 N2 C12 C7 -61.9(5) . . . . ?
K1 N2 C12 C11 120.1(7) . . . . ?
K1 N5 C6 C1 -120.1(4) . . . . ?
K1 N5 C6 C5 51.1(5) . . . . ?
K1 N5 C7 C8 -111.0(6) . . . . ?
K1 N5 C7 C12 75.1(5) . . . . ?
K1 C7 C8 C9 94.4(6) . . . . ?
K1 C7 C12 N2 69.1(5) . . . . ?
K1 C7 C12 C11 -112.7(6) . . . . ?
K2 P2 N2 U1 -21.1(3) . . . . ?
K2 P2 N2 K1 87.2(2) . . . . ?
K2 P2 N2 C12 177.5(5) . . . . ?
K2 P2 C31A C32B 27.2(13) . . . . ?
K2 P2 C31A C33A -85.4(9) . . . . ?
K2 P2 C31B C32A 67.9(15) . . . . ?
K2 P2 C31B C33B -55.8(17) . . . . ?
K2 N4 C13 C14 116.4(5) . . . . ?
K2 N4 C13 C18 -63.5(4) . . . . ?
K2 N6 C18 C13 72.9(4) . . . . ?
K2 N6 C18 C17 -110.8(5) . . . . ?
K2 N6 C19 C20 51.5(7) . . . . ?
K2 N6 C19 C24 -123.4(5) . . . . ?
K2 C13 C14 C15 -85.0(6) . . . . ?
K2 C13 C18 N6 -66.8(4) . . . . ?
K2 C13 C18 C17 116.7(4) . . . . ?
K2 C19 C20 C21 -131.0(7) . . . . ?
K2 C19 C24 N3 -73.9(6) . . . . ?
K2 C19 C24 C23 104.4(7) . . . . ?
K2 C20 C21 C22 -98.8(8) . . . . ?
K2 C50 C51 C52 71.3(4) 4 . . . ?
K2 C51 C52 C53 79.8(4) 4 . . . ?
K2 C52 C53 K3 177.3(3) 4 . . . ?
K2 C52 C53 C54 80.6(4) 4 . . . ?
K2 C53 C54 K3 -164.05(13) 4 . . . ?
K2 C53 C54 N8 -119.3(4) 4 . . . ?
K2 C53 C54 C49 68.4(4) 4 . . . ?
K3 P9 N9 U2 25.0(2) 2_655 . . . ?
K3 P9 N9 K3 -81.97(16) 2_655 . . . ?
K3 P9 N9 C56 -176.6(3) 2_655 . . . ?
K3 P9 C61 C62 82.2(4) 2_655 . . . ?
K3 P9 C61 C63 -40.6(4) 2_655 . . . ?
K3 P9 C64 C65 25.5(3) 2_655 . . . ?
K3 P9 C64 C66 153.7(4) 2_655 . . . ?
K3 N9 C56 C55 62.6(3) . . . . ?
K3 N9 C56 C57 -116.8(5) . . . . ?
K3 N8 C54 C49 121.3(3) . . . . ?
K3 N8 C54 C53 -51.2(4) . . . . ?
K3 N8 C55 C56 -72.9(3) . . . . ?
K3 N8 C55 C60 109.7(4) . . . . ?
K3 C2 C3 C4 -76.6(5) . . . . ?
K3 C3 C4 C5 -81.9(5) . . . . ?
K3 C4 C5 C6 -77.4(4) . . . . ?
K3 C5 C6 N5 125.3(5) . . . . ?
K3 C5 C6 C1 -63.7(4) . . . . ?
K3 C53 C54 N8 44.7(4) . . . . ?
K3 C53 C54 C49 -127.5(4) . . . . ?
K3 C55 C56 N9 -68.3(3) . . . . ?
K3 C55 C56 C57 111.2(4) . . . . ?
K3 C55 C60 C59 -93.1(5) . . . . ?
K3 C56 C57 C58 84.6(5) . . . . ?
P1 N1 C1 C2 23.4(9) . . . . ?
P1 N1 C1 C6 -159.2(4) . . . . ?
P2 N2 C12 K1 -112.2(5) . . . . ?
P2 N2 C12 C7 -174.1(5) . . . . ?
P2 N2 C12 C11 7.9(10) . . . . ?
P3 N3 C24 C19 -144.5(5) . . . . ?
P3 N3 C24 C23 37.4(11) . . . . ?
P4 N4 C13 K2 -115.3(4) . . . . ?
P4 N4 C13 C14 1.1(7) . . . . ?
P4 N4 C13 C18 -178.8(3) . . . . ?
P7 N7 C49 C50 -25.2(7) . . . . ?
P7 N7 C49 C54 157.5(4) . . . . ?
P9 N9 C56 K3 115.9(3) . . . . ?
P9 N9 C56 C55 178.6(3) . . . . ?
P9 N9 C56 C57 -0.9(7) . . . . ?
N1 P1 C25 C26 75.1(6) . . . . ?
N1 P1 C25 C27 -154.9(4) . . . . ?
N1 P1 C28 C29 49.9(6) . . . . ?
N1 P1 C28 C30 174.1(5) . . . . ?
N1 C1 C2 K3 -125.5(5) . . . . ?
N1 C1 C2 C3 171.7(5) . . . . ?
N1 C1 C6 N5 -0.7(6) . . . . ?
N1 C1 C6 C5 -172.6(4) . . . . ?
N2 P2 C31A C32B 165.3(11) . . . . ?
N2 P2 C31A C33A 52.7(10) . . . . ?
N2 P2 C31B C32A -168.7(12) . . . . ?
N2 P2 C31B C33B 67.7(17) . . . . ?
N3 P3 C37 C38 54.3(7) . . . . ?
N3 P3 C37 C39 -179.9(7) . . . . ?
N3 P3 C40A C41B -139.8(15) . . . . ?
N3 P3 C40A C42B 66.6(18) . . . . ?
N3 P3 C40B C41A -145.1(13) . . . . ?
N3 P3 C40B C42A -37.1(13) . . . . ?
N4 P4 C43 C44 -150.0(4) . . . . ?
N4 P4 C43 C45 81.1(6) . . . . ?
N4 P4 C46 C47 39.0(5) . . . . ?
N4 P4 C46 C48 161.4(4) . . . . ?
N4 C13 C14 C15 176.4(5) . . . . ?
N4 C13 C18 K2 69.7(4) . . . . ?
N4 C13 C18 N6 2.9(6) . . . . ?
N4 C13 C18 C17 -173.6(4) . . . . ?
N7 P7 C67 C68 -174.0(5) . . . . ?
N7 P7 C67 C69 -51.6(5) . . . . ?
N7 P7 C70 C71 154.8(4) . . . . ?
N7 P7 C70 C72 -75.5(5) . . . . ?
N7 C49 C50 K2 127.7(4) . . . 4 ?
N7 C49 C50 C51 -172.3(4) . . . . ?
N7 C49 C54 K3 74.2(4) . . . . ?
N7 C49 C54 N8 0.1(5) . . . . ?
N7 C49 C54 C53 173.2(4) . . . . ?
N9 P9 C61 C62 -48.6(5) . . . . ?
N9 P9 C61 C63 -171.5(4) . . . . ?
N9 P9 C64 C65 148.9(3) . . . . ?
N9 P9 C64 C66 -82.8(4) . . . . ?
N9 C56 C57 C58 -177.3(4) . . . . ?
N5 C7 C8 C9 -176.8(6) . . . . ?
N5 C7 C12 K1 -68.9(4) . . . . ?
N5 C7 C12 N2 0.2(8) . . . . ?
N5 C7 C12 C11 178.4(6) . . . . ?
N6 C19 C20 K2 -44.1(6) . . . . ?
N6 C19 C20 C21 -175.1(6) . . . . ?
N6 C19 C24 N3 -1.3(8) . . . . ?
N6 C19 C24 C23 177.0(6) . . . . ?
N8 C55 C56 K3 65.8(3) . . . . ?
N8 C55 C56 N9 -2.5(6) . . . . ?
N8 C55 C56 C57 177.0(4) . . . . ?
N8 C55 C60 C59 -178.7(4) . . . . ?
C1 C2 C3 K3 78.6(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C1 C6 N5 177.0(5) . . . . ?
C2 C1 C6 C5 5.1(7) . . . . ?
C2 C3 C4 K3 84.2(5) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C4 C5 K3 74.8(5) . . . . ?
C3 C4 C5 C6 -2.6(8) . . . . ?
C4 C5 C6 N5 -172.1(5) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C6 N5 C7 K1 81.4(5) . . . . ?
C6 N5 C7 C8 -29.6(9) . . . . ?
C6 N5 C7 C12 156.6(5) . . . . ?
C6 C1 C2 K3 57.2(5) . . . . ?
C6 C1 C2 C3 -5.6(8) . . . . ?
C7 N5 C6 C1 163.9(5) . . . . ?
C7 N5 C6 C5 -24.9(8) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C8 C7 C12 K1 116.7(5) . . . . ?
C8 C7 C12 N2 -174.2(5) . . . . ?
C8 C7 C12 C11 4.0(9) . . . . ?
C8 C9 C10 C11 2.8(11) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 K1 -82.0(7) . . . . ?
C10 C11 C12 N2 176.3(7) . . . . ?
C10 C11 C12 C7 -1.7(10) . . . . ?
C12 C7 C8 C9 -3.1(9) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C13 C18 K2 -110.3(4) . . . . ?
C14 C13 C18 N6 -177.0(4) . . . . ?
C14 C13 C18 C17 6.4(7) . . . . ?
C14 C15 C16 C17 3.8(8) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C16 C17 C18 K2 92.2(5) . . . . ?
C16 C17 C18 N6 179.7(5) . . . . ?
C16 C17 C18 C13 -4.2(7) . . . . ?
C18 N6 C19 K2 -80.3(4) . . . . ?
C18 N6 C19 C20 -28.7(9) . . . . ?
C18 N6 C19 C24 156.3(5) . . . . ?
C18 C13 C14 C15 -3.7(7) . . . . ?
C19 N6 C18 K2 87.7(5) . . . . ?
C19 N6 C18 C13 160.6(5) . . . . ?
C19 N6 C18 C17 -23.1(8) . . . . ?
C19 C20 C21 C22 -1.4(12) . . . . ?
C20 C19 C24 N3 -176.7(6) . . . . ?
C20 C19 C24 C23 1.6(10) . . . . ?
C20 C21 C22 C23 1.8(13) . . . . ?
C21 C22 C23 C24 -0.4(13) . . . . ?
C22 C23 C24 N3 176.7(7) . . . . ?
C22 C23 C24 C19 -1.3(11) . . . . ?
C24 C19 C20 K2 130.7(6) . . . . ?
C24 C19 C20 C21 -0.3(10) . . . . ?
C25 P1 N1 U1 106.4(2) . . . . ?
C25 P1 N1 C1 -78.5(5) . . . . ?
C25 P1 C28 C29 167.6(5) . . . . ?
C25 P1 C28 C30 -68.2(6) . . . . ?
C28 P1 N1 U1 -140.9(3) . . . . ?
C28 P1 N1 C1 34.2(6) . . . . ?
C28 P1 C25 C26 -39.4(6) . . . . ?
C28 P1 C25 C27 90.6(5) . . . . ?
C31 O1 C32 C34 -172.7(17) . . . . ?
C31A P2 N2 U1 -160.8(6) . . . . ?
C31A P2 N2 K1 -52.5(6) . . . . ?
C31A P2 N2 C12 37.8(9) . . . . ?
C31B P2 N2 U1 -143.2(9) . . . . ?
C31B P2 N2 K1 -34.9(9) . . . . ?
C31B P2 N2 C12 55.4(10) . . . . ?
C32 O1 C31 C33 178.9(16) . . . . ?
C34A P2 N2 U1 101.4(13) . . . . ?
C34A P2 N2 K1 -150.2(13) . . . . ?
C34A P2 N2 C12 -59.9(14) . . . . ?
C34A P2 C31A C32B -79.6(14) . . . . ?
C34A P2 C31A C33A 167.8(12) . . . . ?
C34B P2 N2 U1 90.2(6) . . . . ?
C34B P2 N2 K1 -161.5(5) . . . . ?
C34B P2 N2 C12 -71.2(8) . . . . ?
C34B P2 C31B C32A -50.0(18) . . . . ?
C34B P2 C31B C33B -173.7(14) . . . . ?
C37 P3 N3 U1 -133.5(4) . . . . ?
C37 P3 N3 C24 30.2(7) . . . . ?
C37 P3 C40A C41B 106.7(16) . . . . ?
C37 P3 C40A C42B -46.9(18) . . . . ?
C37 P3 C40B C41A 108.3(15) . . . . ?
C37 P3 C40B C42A -143.7(11) . . . . ?
C40A P3 N3 U1 108.8(6) . . . . ?
C40A P3 N3 C24 -87.6(8) . . . . ?
C40A P3 C37 C38 169.3(7) . . . . ?
C40A P3 C37 C39 -64.9(9) . . . . ?
C40B P3 N3 U1 128.5(8) . . . . ?
C40B P3 N3 C24 -67.8(10) . . . . ?
C40B P3 C37 C38 172.1(8) . . . . ?
C40B P3 C37 C39 -62.1(9) . . . . ?
C43 P4 N4 U1 93.8(2) . . . . ?
C43 P4 N4 K2 -157.7(2) . . . . ?
C43 P4 N4 C13 -64.3(5) . . . . ?
C43 P4 C46 C47 157.8(5) . . . . ?
C43 P4 C46 C48 -79.8(5) . . . . ?
C46 P4 N4 U1 -153.9(2) . . . . ?
C46 P4 N4 K2 -45.4(3) . . . . ?
C46 P4 N4 C13 48.1(5) . . . . ?
C46 P4 C43 C44 92.6(4) . . . . ?
C46 P4 C43 C45 -36.3(6) . . . . ?
C49 C50 C51 K2 -72.9(4) . . . 4 ?
C49 C50 C51 C52 -1.6(7) . . . . ?
C50 C49 C54 K3 -103.3(4) . . . . ?
C50 C49 C54 N8 -177.4(4) . . . . ?
C50 C49 C54 C53 -4.3(6) . . . . ?
C50 C51 C52 K2 -81.9(4) . . . 4 ?
C50 C51 C52 C53 -2.2(7) . . . . ?
C51 C52 C53 K2 -78.0(4) . . . 4 ?
C51 C52 C53 K3 99.3(5) . . . . ?
C51 C52 C53 C54 2.6(7) . . . . ?
C52 C53 C54 K3 128.2(4) . . . . ?
C52 C53 C54 N8 172.9(4) . . . . ?
C52 C53 C54 C49 0.6(6) . . . . ?
C54 N8 C55 K3 -86.7(4) . . . . ?
C54 N8 C55 C56 -159.5(4) . . . . ?
C54 N8 C55 C60 23.0(7) . . . . ?
C54 C49 C50 K2 -55.2(4) . . . 4 ?
C54 C49 C50 C51 4.8(7) . . . . ?
C55 N8 C54 K3 80.8(4) . . . . ?
C55 N8 C54 C49 -157.9(4) . . . . ?
C55 N8 C54 C53 29.6(7) . . . . ?
C55 C56 C57 C58 3.3(7) . . . . ?
C56 C55 C60 C59 4.0(7) . . . . ?
C56 C57 C58 C59 0.3(8) . . . . ?
C57 C58 C59 C60 -1.8(8) . . . . ?
C58 C59 C60 C55 -0.4(8) . . . . ?
C60 C55 C56 K3 -116.5(4) . . . . ?
C60 C55 C56 N9 175.2(4) . . . . ?
C60 C55 C56 C57 -5.4(6) . . . . ?
C61 P9 N9 U2 155.7(2) . . . . ?
C61 P9 N9 K3 48.7(2) . . . . ?
C61 P9 N9 C56 -45.9(4) . . . . ?
C61 P9 C64 C65 -94.1(4) . . . . ?
C61 P9 C64 C66 34.2(5) . . . . ?
C64 P9 N9 U2 -91.3(2) . . . . ?
C64 P9 N9 K3 161.71(17) . . . . ?
C64 P9 N9 C56 67.1(4) . . . . ?
C64 P9 C61 C62 -166.6(4) . . . . ?
C64 P9 C61 C63 70.6(4) . . . . ?
C67 P7 N7 U2 141.2(2) . . . . ?
C67 P7 N7 C49 -32.6(5) . . . . ?
C67 P7 C70 C71 -91.5(4) . . . . ?
C67 P7 C70 C72 38.1(5) . . . . ?
C70 P7 N7 U2 -105.9(2) . . . . ?
C70 P7 N7 C49 80.4(5) . . . . ?
C70 P7 C67 C68 70.1(5) . . . . ?
C70 P7 C67 C69 -167.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.003 0.150 0.026 10.0 0.0 ?
2 0.003 0.150 0.474 10.0 0.0 ?
3 0.000 0.500 -0.331 2164.2 185.3 ?
4 -0.003 0.850 0.526 10.0 0.0 ?
5 0.003 0.850 0.974 10.0 0.0 ?
6 0.149 0.192 0.464 10.7 0.0 ?
7 0.149 0.808 0.964 10.7 0.0 ?
8 0.500 0.000 -0.898 2164.2 185.3 ?
9 0.351 0.308 0.536 10.7 0.0 ?
10 0.351 0.692 0.036 10.7 0.0 ?
11 0.497 0.350 0.526 10.0 0.0 ?
12 0.497 0.650 0.026 10.0 0.0 ?
13 0.503 0.350 0.974 10.0 0.0 ?
14 0.503 0.650 0.474 10.0 0.0 ?
15 0.649 0.308 0.964 10.7 0.0 ?
16 0.649 0.692 0.464 10.7 0.0 ?
17 0.851 0.192 0.036 10.7 0.0 ?
18 0.851 0.808 0.536 10.7 0.0 ?
