#------------------------------------------------------------------------------
#$Date: 2022-05-05 22:29:32 +0200 (jue 05 de may de 2022) $
#$Revision: 274970 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/43/7244323.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_7244323
loop_
_publ_author_name
'Li, Feize'
'Mei, Lei'
'Peng, Haiyue'
'Hu, Kongqiu'
'Chai, Zhifang'
'Liu, Ning'
_publ_section_title
;
 Impact of the proximity effect on uranyl coordination of conformationally
 variable weakly-bonded cucurbit[6]uril-bipyridinium pseudorotaxane
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1955
_journal_page_last               1965
_journal_paper_doi               10.1039/D1CE01330K
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C19 H22 N3.733 O15.198 U2, C36 H36 N24 O12, 2(H2 O), 0.267(Br), 0.5[H2O]'
_chemical_formula_sum            'C55 H62 Br0.27 N27.74 O29.21 U2'
_chemical_formula_weight         2085.334
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_audit_creation_date             2021-10-18
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.982(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3214(7)
_cell_length_b                   17.8962(7)
_cell_length_c                   22.4009(9)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    292.36
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.96
_cell_volume                     6710.8(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      292.36
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79808
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    5.097
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.7195.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             4052.2
_refine_diff_density_max         1.8214
_refine_diff_density_min         -1.0035
_refine_diff_density_rms         0.1315
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.048(3)
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             6.9031
_refine_ls_goodness_of_fit_ref   1.0459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         15363
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.0444
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0160P)²+5.4322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                12988
_reflns_number_total             15363
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce01330k2.cif
_cod_data_source_block           URCP1
_cod_depositor_comments
'Adding full bibliography for 7244318--7244323.cif.'
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_formula_sum        'Br0.27 C55 H62 N27.74 O29.21 U2 '
_cod_database_code               7244323
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C7 \\sim C9B-C8 \\sim C9B-C10A \\sim C11-C10A \\sim C12-C11 \\sim C13-C12
 with sigma of 0.01
 O30-N1 \\sim O28-N1 \\sim O29-N1
 with sigma of 0.01
3. Restrained planarity
 N1, O28, O29, O30
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C9B) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) = Uanis(Br1)
5. Rigid body (RIGU) restrains
 C9B, C9A, C10A, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(Br1)=1-FVAR(1)
 Sof(N1)=Sof(O28)=Sof(O29)=Sof(O30)=FVAR(1)
 Fixed Sof: H12c(0.5) H12d(0.5) H12a(0.5) H12b(0.5) C9B(0.5) H9Ba(0.5)
 H9Bb(0.5) H8aa(0.5) H8ab(0.5) H8bc(0.5) H8bd(0.5) C11(0.5) H11a(0.5) H11b(0.5)
 C10A(0.5) H10a(0.5) H10b(0.5) C10(0.5) H10c(0.5) H10d(0.5) C9(0.5) H9a(0.5)
 H9b(0.5) C9A(0.5) H9Aa(0.5) H9Ab(0.5)
7.a Riding coordinates:
 O27(H27c,H27d)
7.b Free rotating group:
 O26(H26a,H26b)
7.c Ternary CH refined with riding coordinates:
 C32(H32), C43(H43), C40(H40), C35(H35), C37(H37), C34(H34), C41(H41),
 C36(H36), C38(H38), C39(H39), C33(H33), C42(H42)
7.d Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C13(H13a,H13b), C50(H50a,H50b), C12(H12c,H12d), C12(H12a,
 H12b), C9B(H9Ba,H9Bb), C8(H8aa,H8ab), C8(H8bc,H8bd), C48(H48a,H48b), C25(H25a,
 H25b), C29(H29a,H29b), C31(H31a,H31b), C23(H23a,H23b), C21(H21a,H21b), C7(H7a,
 H7b), C27(H27a,H27b), C44(H44a,H44b), C54(H54a,H54b), C46(H46a,H46b), C11(H11a,
 H11b), C10A(H10a,H10b), C10(H10c,H10d), C9(H9a,H9b), C9A(H9Aa,H9Ab)
7.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C16(H16), C17(H17), C6(H6), C14(H14), C5(H5), C3(H3)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 16 electrons were 
found in a volume of 32Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[H2O] per 
Formula Unit which account for 20 electrons per unit cell.
;
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
U1 U 0.543995(14) 0.654929(10) 0.665644(12) 0.02432(7) Uani 1.000000 . . .
N28 N 0.3517(3) 0.7537(3) 0.3713(2) 0.0445(13) Uani 1.000000 . . .
O3 O 0.5269(2) 0.58698(17) 0.57156(17) 0.0321(8) Uani 1.000000 . . .
C52 C 0.3044(4) -0.0685(3) 0.5253(3) 0.0364(14) Uani 1.000000 . . .
H52a H 0.2549(4) -0.0913(3) 0.4958(3) 0.0437(17) Uiso 1.000000 R . .
H52b H 0.3295(4) -0.1024(3) 0.5617(3) 0.0437(17) Uiso 1.000000 R . .
U2 U 0.453462(14) 0.656310(10) 0.479645(12) 0.02533(7) Uani 1.000000 . . .
C1 C 0.4996(4) 0.5294(3) 0.3828(3) 0.0382(13) Uani 1.000000 . . .
O4 O 0.4533(2) 0.71715(18) 0.57048(16) 0.0302(8) Uani 1.000000 . . .
C53 C 0.4320(3) -0.0865(3) 0.5146(3) 0.0336(12) Uani 1.000000 . . .
O6 O 0.3659(2) 0.6062(2) 0.47011(19) 0.0468(10) Uani 1.000000 . . .
O20 O 0.6711(3) -0.0604(3) 0.5953(2) 0.0518(13) Uani 1.000000 . . .
C4 C 0.4763(4) 0.4055(3) 0.3249(3) 0.0381(13) Uani 1.000000 . . .
H4 H 0.4914(4) 0.4269(3) 0.2937(3) 0.0457(15) Uiso 1.000000 R . .
O13 O 0.5977(3) -0.2775(2) 0.7742(2) 0.0429(11) Uani 1.000000 . . .
O5 O 0.5369(2) 0.7098(2) 0.48498(18) 0.0380(9) Uani 1.000000 . . .
N22 N 0.5870(3) 0.2900(3) 0.7720(2) 0.0313(12) Uani 1.000000 . . .
C15 C 0.5582(4) -0.0831(3) 0.7292(3) 0.0331(12) Uani 1.000000 . . .
H15 H 0.5071(4) -0.0882(3) 0.6965(3) 0.0397(14) Uiso 1.000000 R . .
O11 O 0.5273(4) 0.5557(2) 0.3470(3) 0.0756(17) Uani 1.000000 . . .
O7 O 0.4882(3) 0.5635(2) 0.4272(2) 0.0618(14) Uani 1.000000 . . .
N3 N 0.5933(3) -0.0159(3) 0.7426(2) 0.0327(11) Uani 1.000000 . . .
O16 O 0.2347(3) 0.2231(3) 0.4439(2) 0.0401(11) Uani 1.000000 . . .
O25 O 0.6573(3) 0.1794(2) 0.79869(18) 0.0395(10) Uani 1.000000 . . .
C16 C 0.7079(4) -0.0666(4) 0.8250(3) 0.0515(16) Uani 1.000000 . . .
H16 H 0.7588(4) -0.0602(4) 0.8576(3) 0.062(2) Uiso 1.000000 R . .
O15 O 0.5229(2) 0.42270(18) 0.58184(17) 0.0355(9) Uani 1.000000 . . .
C18 C 0.5982(4) -0.1449(3) 0.7641(2) 0.0338(12) Uani 1.000000 . . .
O14 O 0.3231(2) 0.3697(2) 0.55806(18) 0.0335(9) Uani 1.000000 . . .
O17 O 0.6242(3) 0.3254(2) 0.4923(2) 0.0441(11) Uani 1.000000 . . .
O19 O 0.3452(2) 0.1351(2) 0.35936(19) 0.0375(9) Uani 1.000000 . . .
N19 N 0.7661(3) 0.1331(3) 0.6146(3) 0.0444(13) Uani 1.000000 . . .
N20 N 0.7643(4) 0.2157(3) 0.6874(3) 0.0403(14) Uani 1.000000 . . .
N17 N 0.5961(3) -0.0381(3) 0.4857(3) 0.0425(13) Uani 1.000000 . . .
N6 N 0.2299(3) 0.1797(3) 0.5396(2) 0.0314(11) Uani 1.000000 . . .
N7 N 0.2911(3) 0.2788(3) 0.6167(2) 0.0302(10) Uani 1.000000 . . .
O18 O 0.5342(3) 0.1809(2) 0.3765(2) 0.0490(12) Uani 1.000000 . . .
C32 C 0.7772(4) 0.2033(3) 0.5883(3) 0.0415(16) Uani 1.000000 . . .
H32 H 0.8283(4) 0.2046(3) 0.5840(3) 0.0497(19) Uiso 1.000000 R . .
C43 C 0.6799(4) 0.0520(3) 0.4694(3) 0.0402(13) Uani 1.000000 . . .
H43 H 0.7230(4) 0.0413(3) 0.4554(3) 0.0483(16) Uiso 1.000000 R . .
C40 C 0.3270(3) -0.0392(3) 0.4235(3) 0.0345(12) Uani 1.000000 . . .
H40 H 0.2821(3) -0.0707(3) 0.3960(3) 0.0414(14) Uiso 1.000000 R . .
N2 N 0.4314(3) 0.3420(2) 0.4145(2) 0.0274(10) Uani 1.000000 . . .
O24 O 0.4644(2) 0.1289(2) 0.77828(19) 0.0367(9) Uani 1.000000 . . .
N9 N 0.5322(3) 0.3841(2) 0.6833(2) 0.0275(9) Uani 1.000000 . . .
C35 C 0.5959(4) 0.3623(3) 0.7438(3) 0.0303(13) Uani 1.000000 . . .
H35 H 0.6066(4) 0.4021(3) 0.7763(3) 0.0364(16) Uiso 1.000000 R . .
N18 N 0.7027(3) 0.0323(3) 0.5370(3) 0.0422(15) Uani 1.000000 . . .
C45 C 0.7640(4) 0.1404(4) 0.6747(4) 0.0381(16) Uani 1.000000 . . .
O23 O 0.3696(2) -0.0183(2) 0.65854(19) 0.0382(10) Uani 1.000000 . . .
O21 O 0.7619(3) 0.0905(2) 0.7113(3) 0.0497(13) Uani 1.000000 . . .
O22 O 0.4670(2) -0.1172(2) 0.5680(2) 0.0462(11) Uani 1.000000 . . .
C13 C 0.5515(4) 0.0496(3) 0.7009(3) 0.0437(15) Uani 1.000000 D . .
H13a H 0.4947(4) 0.0465(3) 0.6899(3) 0.0525(18) Uiso 1.000000 R . .
H13b H 0.5715(4) 0.0956(3) 0.7249(3) 0.0525(18) Uiso 1.000000 R . .
C50 C 0.3016(4) 0.1155(3) 0.6871(3) 0.0338(12) Uani 1.000000 . . .
H50a H 0.3285(4) 0.0785(3) 0.7204(3) 0.0406(15) Uiso 1.000000 R . .
H50b H 0.2517(4) 0.1282(3) 0.6901(3) 0.0406(15) Uiso 1.000000 R . .
C12 C 0.5660(5) 0.0497(4) 0.6391(3) 0.0578(18) Uani 1.000000 D U .
H12c H 0.5635(5) -0.0017(4) 0.6246(3) 0.069(2) Uiso 0.500000 R . 2
H12d H 0.6202(5) 0.0670(4) 0.6504(3) 0.069(2) Uiso 0.500000 R . 2
H12a H 0.5366(5) 0.0092(4) 0.6107(3) 0.069(2) Uiso 0.500000 R . 1
H12b H 0.6224(5) 0.0425(4) 0.6497(3) 0.069(2) Uiso 0.500000 R . 1
O12 O 0.4953(2) -0.2257(2) 0.69462(18) 0.0408(9) Uani 1.000000 . . .
C37 C 0.3174(3) 0.2564(3) 0.6851(2) 0.0300(11) Uani 1.000000 . . .
H37 H 0.2756(3) 0.2646(3) 0.7011(2) 0.0360(13) Uiso 1.000000 R . .
O2 O 0.4664(2) 0.6038(2) 0.67528(19) 0.0403(9) Uani 1.000000 . . .
C20 C 0.6754(4) 0.2907(3) 0.5354(3) 0.0342(13) Uani 1.000000 . . .
C9B C 0.4372(13) 0.2146(9) 0.5499(9) 0.062(6) Uani 0.500000 D U 1
H9Ba H 0.4553(13) 0.2492(9) 0.5863(9) 0.074(7) Uiso 0.500000 R . 1
H9Bb H 0.3794(13) 0.2189(9) 0.5301(9) 0.074(7) Uiso 0.500000 R . 1
O1 O 0.6226(2) 0.70531(18) 0.65682(17) 0.0329(8) Uani 1.000000 . . .
N24 N 0.3507(3) 0.1814(3) 0.7003(2) 0.0329(10) Uani 1.000000 . . .
C19 C 0.5604(4) -0.2199(3) 0.7444(3) 0.0367(12) Uani 1.000000 . . .
O10 O 0.3103(3) 0.7955(3) 0.3271(2) 0.0687(15) Uani 1.000000 . . .
O8 O 0.3828(3) 0.6949(3) 0.3621(2) 0.0539(13) Uani 1.000000 . . .
C8 C 0.4633(4) 0.2479(4) 0.5022(3) 0.0495(16) Uani 1.000000 D . .
H8aa H 0.5158(4) 0.2697(4) 0.5248(3) 0.0594(19) Uiso 0.500000 R . 1
H8ab H 0.4672(4) 0.2092(4) 0.4733(3) 0.0594(19) Uiso 0.500000 R . 1
H8bc H 0.4563(4) 0.2031(4) 0.4759(3) 0.0594(19) Uiso 0.500000 R . 2
H8bd H 0.5177(4) 0.2653(4) 0.5149(3) 0.0594(19) Uiso 0.500000 R . 2
O9 O 0.3656(3) 0.7687(2) 0.43068(19) 0.0489(11) Uani 1.000000 . . .
C17 C 0.6740(4) -0.1361(3) 0.8120(3) 0.0442(14) Uani 1.000000 . . .
H17 H 0.7022(4) -0.1774(3) 0.8353(3) 0.0531(17) Uiso 1.000000 R . .
N23 N 0.4540(3) 0.2546(2) 0.7550(2) 0.0314(10) Uani 1.000000 . . .
N15 N 0.4119(3) 0.0222(2) 0.3842(2) 0.0326(10) Uani 1.000000 . . .
N5 N 0.2346(3) 0.0985(3) 0.4663(2) 0.0346(11) Uani 1.000000 . . .
C51 C 0.3187(4) 0.0186(3) 0.6154(3) 0.0302(14) Uani 1.000000 . . .
C34 C 0.6680(3) 0.3512(2) 0.7272(2) 0.0312(11) Uani 1.000000 . . .
H34 H 0.7120(3) 0.3847(2) 0.7528(2) 0.0375(14) Uiso 1.000000 R . .
N10 N 0.6370(3) 0.3683(2) 0.6582(2) 0.0295(9) Uani 1.000000 . . .
C41 C 0.4008(4) -0.0505(3) 0.4070(3) 0.0340(13) Uani 1.000000 . . .
H41 H 0.3907(4) -0.0887(3) 0.3732(3) 0.0408(16) Uiso 1.000000 R . .
C49 C 0.4276(3) 0.1826(3) 0.7479(3) 0.0276(12) Uani 1.000000 . . .
C26 C 0.2335(4) 0.1727(3) 0.4789(3) 0.0318(13) Uani 1.000000 . . .
C6 C 0.4333(3) 0.3014(3) 0.3660(3) 0.0324(14) Uani 1.000000 . . .
H6 H 0.4196(3) 0.2510(3) 0.3633(3) 0.0389(16) Uiso 1.000000 R . .
C36 C 0.3914(3) 0.3080(3) 0.7209(2) 0.0275(10) Uani 1.000000 . . .
H36 H 0.3823(3) 0.3421(3) 0.7514(2) 0.0330(13) Uiso 1.000000 R . .
N14 N 0.5440(3) 0.0544(2) 0.3969(2) 0.0393(11) Uani 1.000000 . . .
N4 N 0.3085(3) 0.0396(2) 0.4106(2) 0.0318(10) Uani 1.000000 . . .
N27 N 0.3558(3) -0.0604(2) 0.4918(2) 0.0329(10) Uani 1.000000 . . .
C48 C 0.5337(3) 0.2753(3) 0.8018(2) 0.0300(11) Uani 1.000000 . . .
H48a H 0.5552(3) 0.2351(3) 0.8331(2) 0.0360(13) Uiso 1.000000 R . .
H48b H 0.5299(3) 0.3194(3) 0.8255(2) 0.0360(13) Uiso 1.000000 R . .
C25 C 0.2194(3) 0.2508(3) 0.5645(2) 0.0317(11) Uani 1.000000 . . .
H25a H 0.2017(3) 0.2868(3) 0.5291(2) 0.0380(14) Uiso 1.000000 R . .
H25b H 0.1776(3) 0.2464(3) 0.5805(2) 0.0380(14) Uiso 1.000000 R . .
N8 N 0.3992(3) 0.3482(2) 0.6676(2) 0.0302(11) Uani 1.000000 . . .
N16 N 0.4618(3) -0.0742(2) 0.4688(2) 0.0380(11) Uani 1.000000 . . .
N11 N 0.7088(3) 0.3086(2) 0.6008(2) 0.0377(11) Uani 1.000000 . . .
C29 C 0.4654(4) 0.0352(3) 0.3528(3) 0.0402(13) Uani 1.000000 . . .
H29a H 0.4440(4) 0.0752(3) 0.3213(3) 0.0482(16) Uiso 1.000000 R . .
H29b H 0.4676(4) -0.0095(3) 0.3292(3) 0.0482(16) Uiso 1.000000 R . .
C31 C 0.6974(4) 0.1942(3) 0.4650(3) 0.0433(15) Uani 1.000000 . . .
H31a H 0.6708(4) 0.2312(3) 0.4315(3) 0.0519(17) Uiso 1.000000 R . .
H31b H 0.7482(4) 0.1825(3) 0.4633(3) 0.0519(17) Uiso 1.000000 R . .
C38 C 0.2181(3) 0.1072(3) 0.5646(3) 0.0324(12) Uani 1.000000 . . .
H38 H 0.1670(3) 0.1049(3) 0.5689(3) 0.0389(14) Uiso 1.000000 R . .
C28 C 0.3543(3) 0.0721(3) 0.3822(2) 0.0304(11) Uani 1.000000 . . .
C47 C 0.6456(3) 0.2410(3) 0.7739(2) 0.0310(12) Uani 1.000000 . . .
N12 N 0.7121(3) 0.2261(3) 0.5283(2) 0.0421(12) Uani 1.000000 . . .
C14 C 0.6666(4) -0.0072(3) 0.7899(3) 0.0433(14) Uani 1.000000 . . .
H14 H 0.6895(4) 0.0401(3) 0.7987(3) 0.0519(17) Uiso 1.000000 R . .
N26 N 0.2856(3) 0.0009(2) 0.5501(2) 0.0330(10) Uani 1.000000 . . .
C5 C 0.4549(4) 0.3316(3) 0.3201(3) 0.0397(13) Uani 1.000000 . . .
H5 H 0.4551(4) 0.3025(3) 0.2858(3) 0.0476(16) Uiso 1.000000 R . .
N13 N 0.6487(3) 0.1267(3) 0.4506(3) 0.0407(12) Uani 1.000000 . . .
C23 C 0.4547(3) 0.4086(2) 0.6770(2) 0.0293(11) Uani 1.000000 . . .
H23a H 0.4330(3) 0.4426(2) 0.6402(2) 0.0351(13) Uiso 1.000000 R . .
H23b H 0.4605(3) 0.4361(2) 0.7160(2) 0.0351(13) Uiso 1.000000 R . .
C21 C 0.6877(4) 0.3774(3) 0.6240(3) 0.0387(14) Uani 1.000000 . . .
H21a H 0.7365(4) 0.4022(3) 0.6528(3) 0.0465(16) Uiso 1.000000 R . .
H21b H 0.6611(4) 0.4100(3) 0.5869(3) 0.0465(16) Uiso 1.000000 R . .
O27 O 0.7853(6) -0.0653(5) 0.7217(4) 0.166(4) Uani 1.000000 . . .
H27c H 0.7816(6) -0.0503(5) 0.6846(4) 0.249(6) Uiso 1.000000 R . .
H27d H 0.8353(6) -0.0686(5) 0.7446(4) 0.249(6) Uiso 1.000000 R . .
C7 C 0.4072(3) 0.3058(3) 0.4633(3) 0.0370(12) Uani 1.000000 D . .
H7a H 0.3548(3) 0.2835(3) 0.4407(3) 0.0444(15) Uiso 1.000000 R . .
H7b H 0.4028(3) 0.3438(3) 0.4926(3) 0.0444(15) Uiso 1.000000 R . .
C39 C 0.2209(3) 0.0512(3) 0.5125(2) 0.0306(11) Uani 1.000000 . . .
H39 H 0.1703(3) 0.0241(3) 0.4918(2) 0.0368(14) Uiso 1.000000 R . .
C33 C 0.7755(3) 0.2609(3) 0.6388(3) 0.0410(14) Uani 1.000000 . . .
H33 H 0.8255(3) 0.2892(3) 0.6575(3) 0.0491(17) Uiso 1.000000 R . .
C3 C 0.4519(3) 0.4153(3) 0.4204(3) 0.0305(11) Uani 1.000000 . . .
H3 H 0.4500(3) 0.4433(3) 0.4547(3) 0.0366(13) Uiso 1.000000 R . .
C27 C 0.2340(3) 0.0721(3) 0.4051(3) 0.0332(13) Uani 1.000000 . . .
H27a H 0.2211(3) 0.1136(3) 0.3747(3) 0.0398(15) Uiso 1.000000 R . .
H27b H 0.1921(3) 0.0350(3) 0.3869(3) 0.0398(15) Uiso 1.000000 R . .
C44 C 0.7758(4) 0.0595(3) 0.5902(3) 0.0457(15) Uani 1.000000 . . .
H44a H 0.8181(4) 0.0622(3) 0.5747(3) 0.0548(19) Uiso 1.000000 R . .
H44b H 0.7921(4) 0.0239(3) 0.6260(3) 0.0548(19) Uiso 1.000000 R . .
C54 C 0.5404(4) -0.0983(3) 0.4767(3) 0.0436(14) Uani 1.000000 . . .
H54a H 0.5618(4) -0.1313(3) 0.5142(3) 0.0523(17) Uiso 1.000000 R . .
H54b H 0.5357(4) -0.1267(3) 0.4385(3) 0.0523(17) Uiso 1.000000 R . .
N25 N 0.2841(3) 0.0832(2) 0.6239(2) 0.0318(10) Uani 1.000000 . . .
C22 C 0.5605(3) 0.3945(2) 0.6351(2) 0.0288(11) Uani 1.000000 . . .
N21 N 0.6894(3) 0.2729(2) 0.7437(2) 0.0347(10) Uani 1.000000 . . .
C55 C 0.6575(4) -0.0254(3) 0.5448(3) 0.0443(15) Uani 1.000000 . . .
C24 C 0.3358(3) 0.3353(3) 0.6092(3) 0.0284(11) Uani 1.000000 . . .
C2 C 0.4754(3) 0.4482(2) 0.3757(2) 0.0293(11) Uani 1.000000 . . .
C42 C 0.6061(3) 0.0013(3) 0.4332(3) 0.0378(13) Uani 1.000000 . . .
H42 H 0.6163(3) -0.0336(3) 0.4038(3) 0.0453(15) Uiso 1.000000 R . .
C30 C 0.5708(4) 0.1265(3) 0.4053(3) 0.0391(13) Uani 1.000000 . . .
N1 N 0.6715(6) 0.5451(5) 0.7429(6) 0.0390(11) Uani 0.735(4) D . 1
C46 C 0.7646(3) 0.2432(3) 0.7483(3) 0.0416(14) Uani 1.000000 . . .
H46a H 0.7801(3) 0.2026(3) 0.7798(3) 0.0499(17) Uiso 1.000000 R . .
H46b H 0.8048(3) 0.2820(3) 0.7650(3) 0.0499(17) Uiso 1.000000 R . .
O26 O 0.2365(3) 0.4000(3) 0.4208(2) 0.0712(16) Uani 1.000000 . . .
H26a H 0.274(3) 0.383(5) 0.412(4) 0.107(2) Uiso 1.000000 G . .
H26b H 0.255(4) 0.399(5) 0.4623(4) 0.107(2) Uiso 1.000000 G . .
C11 C 0.5128(9) 0.0942(6) 0.5833(7) 0.062(4) Uani 0.500000 D U 2
H11a H 0.5332(9) 0.0958(6) 0.5496(7) 0.074(4) Uiso 0.500000 R . 2
H11b H 0.4598(9) 0.0723(6) 0.5649(7) 0.074(4) Uiso 0.500000 R . 2
O28 O 0.6359(3) 0.5410(3) 0.6822(2) 0.0427(14) Uani 0.735(4) D . 1
O29 O 0.7316(4) 0.5081(3) 0.7737(3) 0.0585(18) Uani 0.735(4) D . 1
O30 O 0.6421(4) 0.5893(4) 0.7702(3) 0.0607(19) Uani 0.735(4) D . 1
Br1 Br 0.65291(18) 0.54710(16) 0.74282(18) 0.0390(11) Uani 0.265(4) . . 2
C10A C 0.4527(9) 0.1413(8) 0.5797(9) 0.071(4) Uani 0.500000 D U 1
H10a H 0.4360(9) 0.1396(8) 0.6156(9) 0.085(5) Uiso 0.500000 R . 1
H10b H 0.4230(9) 0.1037(8) 0.5479(9) 0.085(5) Uiso 0.500000 R . 1
C10 C 0.5093(9) 0.1759(8) 0.6093(6) 0.053(3) Uani 0.500000 . . 2
H10c H 0.4999(9) 0.1713(8) 0.6488(6) 0.063(4) Uiso 0.500000 R . 2
H10d H 0.5615(9) 0.1984(8) 0.6217(6) 0.063(4) Uiso 0.500000 R . 2
C9 C 0.5375(12) 0.1270(9) 0.6033(9) 0.071(4) Uani 0.500000 . U 1
H9a H 0.5658(12) 0.1667(9) 0.6333(9) 0.086(5) Uiso 0.500000 R . 1
H9b H 0.5526(12) 0.1292(9) 0.5666(9) 0.086(5) Uiso 0.500000 R . 1
C9A C 0.4487(11) 0.2289(8) 0.5647(8) 0.044(4) Uani 0.500000 . U 2
H9Aa H 0.4500(11) 0.2748(8) 0.5882(8) 0.053(5) Uiso 0.500000 R . 2
H9Ab H 0.3959(11) 0.2072(8) 0.5515(8) 0.053(5) Uiso 0.500000 R . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
U -10.21193 10.40538 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530 16.09270
100.61300 13.39660 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O4 U1 O3 69.36(11) . . ?
O13 U1 O3 166.19(15) 1_565 . ?
O13 U1 O4 119.63(12) 1_565 . ?
O12 U1 O3 138.24(12) 1_565 . ?
O12 U1 O4 68.89(12) 1_565 . ?
O12 U1 O13 51.86(13) 1_565 1_565 ?
O2 U1 O3 91.18(15) . . ?
O2 U1 O4 92.74(15) . . ?
O2 U1 O13 98.49(17) . 1_565 ?
O2 U1 O12 91.19(16) . 1_565 ?
O1 U1 O3 88.95(15) . . ?
O1 U1 O4 88.02(14) . . ?
O1 U1 O13 81.25(16) . 1_565 ?
O1 U1 O12 89.21(15) . 1_565 ?
O1 U1 O2 179.23(16) . . ?
O28 U1 O3 63.82(14) . . ?
O28 U1 O4 132.66(14) . . ?
O28 U1 O13 105.31(15) . 1_565 ?
O28 U1 O12 157.09(14) . 1_565 ?
O28 U1 O2 94.77(18) . . ?
O28 U1 O1 84.61(17) . . ?
O30 U1 O3 111.69(18) . . ?
O30 U1 O4 178.95(17) . . ?
O30 U1 O13 59.35(18) . 1_565 ?
O30 U1 O12 110.06(18) . 1_565 ?
O30 U1 O2 87.2(2) . . ?
O30 U1 O1 92.0(2) . . ?
O30 U1 O28 48.38(19) . . ?
O8 N28 O10 123.5(5) . . ?
O9 N28 O10 120.7(6) . . ?
O9 N28 O8 115.8(5) . . ?
U2 O3 U1 109.87(13) . . ?
H52b C52 H52a 107.5 . . ?
N27 C52 H52a 108.5(3) . . ?
N27 C52 H52b 108.5(3) . . ?
N26 C52 H52a 108.5(3) . . ?
N26 C52 H52b 108.5(3) . . ?
N26 C52 N27 114.9(4) . . ?
O4 U2 O3 71.14(11) . . ?
O6 U2 O3 90.36(16) . . ?
O6 U2 O4 91.10(17) . . ?
O5 U2 O3 93.26(15) . . ?
O5 U2 O4 89.76(15) . . ?
O5 U2 O6 176.37(18) . . ?
O7 U2 O3 83.33(14) . . ?
O7 U2 O4 154.45(15) . . ?
O7 U2 O6 89.9(2) . . ?
O7 U2 O5 90.86(18) . . ?
O8 U2 O3 161.25(14) . . ?
O8 U2 O4 127.51(14) . . ?
O8 U2 O6 87.54(18) . . ?
O8 U2 O5 89.14(17) . . ?
O8 U2 O7 78.03(16) . . ?
O9 U2 O3 148.26(13) . . ?
O9 U2 O4 77.21(12) . . ?
O9 U2 O6 87.95(18) . . ?
O9 U2 O5 88.81(16) . . ?
O9 U2 O7 128.34(15) . . ?
O9 U2 O8 50.30(14) . . ?
O7 C1 O11 126.1(5) . . ?
C2 C1 O11 119.4(5) . . ?
C2 C1 O7 114.6(5) . . ?
U2 O4 U1 108.54(13) . . ?
N27 C53 O22 124.5(6) . . ?
N16 C53 O22 126.4(6) . . ?
N16 C53 N27 109.1(4) . . ?
C5 C4 H4 120.0(3) . . ?
C2 C4 H4 120.0(3) . . ?
C2 C4 C5 120.0(5) . . ?
C19 O13 U1 88.1(3) . 1_545 ?
C48 N22 C35 125.6(5) . . ?
C47 N22 C35 110.6(5) . . ?
C47 N22 C48 123.2(4) . . ?
N3 C15 H15 120.1(3) . . ?
C18 C15 H15 120.1(3) . . ?
C18 C15 N3 119.8(5) . . ?
C1 O7 U2 159.7(4) . . ?
C13 N3 C15 119.0(4) . . ?
C14 N3 C15 121.1(5) . . ?
C14 N3 C13 119.8(5) . . ?
C17 C16 H16 120.3(3) . . ?
C14 C16 H16 120.3(3) . . ?
C14 C16 C17 119.5(5) . . ?
C19 C18 C15 118.5(5) . . ?
C17 C18 C15 119.0(5) . . ?
C17 C18 C19 122.2(5) . . ?
C45 N19 C32 112.7(6) . . ?
C44 N19 C32 125.0(6) . . ?
C44 N19 C45 120.6(6) . . ?
C33 N20 C45 112.6(6) . . ?
C46 N20 C45 121.6(6) . . ?
C46 N20 C33 125.2(5) . . ?
C55 N17 C54 121.3(5) . . ?
C42 N17 C54 124.6(5) . . ?
C42 N17 C55 112.3(5) . . ?
C25 N6 C26 121.9(5) . . ?
C38 N6 C26 111.4(5) . . ?
C38 N6 C25 125.0(5) . . ?
C25 N7 C37 123.8(5) . . ?
C24 N7 C37 112.1(4) . . ?
C24 N7 C25 123.6(4) . . ?
H32 C32 N19 111.2(3) . . ?
N12 C32 N19 115.3(5) . . ?
N12 C32 H32 111.2(3) . . ?
C33 C32 N19 103.6(6) . . ?
C33 C32 H32 111.2(3) . . ?
C33 C32 N12 103.7(5) . . ?
N18 C43 H43 111.2(3) . . ?
N13 C43 H43 111.2(3) . . ?
N13 C43 N18 116.4(5) . . ?
C42 C43 H43 111.2(3) . . ?
C42 C43 N18 103.0(5) . . ?
C42 C43 N13 103.3(5) . . ?
C41 C40 H40 111.4(3) . . ?
N4 C40 H40 111.4(3) . . ?
N4 C40 C41 103.5(4) . . ?
N27 C40 H40 111.4(3) . . ?
N27 C40 C41 103.8(4) . . ?
N27 C40 N4 114.8(4) . . ?
C7 N2 C6 118.8(4) . . ?
C3 N2 C6 120.8(5) . . ?
C3 N2 C7 120.3(5) . . ?
C23 N9 C35 124.6(5) . . ?
C22 N9 C35 110.7(5) . . ?
C22 N9 C23 123.2(4) . . ?
N9 C35 N22 116.9(4) . . ?
H35 C35 N22 110.1(3) . . ?
H35 C35 N9 110.1(3) . . ?
C34 C35 N22 104.3(4) . . ?
C34 C35 N9 104.9(5) . . ?
C34 C35 H35 110.1(3) . . ?
C44 N18 C43 123.4(6) . . ?
C55 N18 C43 112.6(5) . . ?
C55 N18 C44 122.9(6) . . ?
N20 C45 N19 107.2(6) . . ?
O21 C45 N19 127.7(6) . . ?
O21 C45 N20 125.1(7) . . ?
H13a C13 N3 109.7(3) . . ?
H13b C13 N3 109.7(3) . . ?
H13b C13 H13a 108.2 . . ?
C12 C13 N3 109.6(5) . . ?
C12 C13 H13a 109.7(4) . . ?
C12 C13 H13b 109.7(4) . . ?
H50b C50 H50a 107.7 . . ?
N24 C50 H50a 108.8(3) . . ?
N24 C50 H50b 108.8(3) . . ?
N25 C50 H50a 108.8(3) . . ?
N25 C50 H50b 108.8(3) . . ?
N25 C50 N24 113.8(5) . . ?
H12c C12 C13 107.7(3) . . ?
H12d C12 C13 107.7(4) . . ?
H12d C12 H12c 107.1 . . ?
H12a C12 C13 110.0(4) . . ?
H12a C12 H12c 30.0 . . ?
H12a C12 H12d 130.3 . . ?
H12b C12 C13 110.0(4) . . ?
H12b C12 H12c 81.8 . . ?
H12b C12 H12d 26.3 . . ?
H12b C12 H12a 108.3 . . ?
C11 C12 C13 118.5(9) . . ?
C11 C12 H12c 107.7(6) . . ?
C11 C12 H12d 107.7(7) . . ?
C11 C12 H12a 81.2(6) . . ?
C11 C12 H12b 123.6(7) . . ?
C9 C12 C13 108.7(9) . . ?
C9 C12 H12c 134.4(7) . . ?
C9 C12 H12d 86.9(8) . . ?
C9 C12 H12a 110.0(7) . . ?
C9 C12 H12b 110.0(8) . . ?
C9 C12 C11 28.8(7) . . ?
C19 O12 U1 89.5(3) . 1_545 ?
H37 C37 N7 111.6(3) . . ?
N24 C37 N7 115.2(4) . . ?
N24 C37 H37 111.6(3) . . ?
C36 C37 N7 103.0(4) . . ?
C36 C37 H37 111.6(3) . . ?
C36 C37 N24 103.3(4) . . ?
N11 C20 O17 126.6(6) . . ?
N12 C20 O17 126.5(6) . . ?
N12 C20 N11 106.9(5) . . ?
H9Bb C9B H9Ba 105.74251450(2) . . ?
C8 C9B H9Ba 104.7(8) . . ?
C8 C9B H9Bb 104.7(9) . . ?
C10A C9B H9Ba 104.7(11) . . ?
C10A C9B H9Bb 104.7(11) . . ?
C10A C9B C8 130.2(16) . . ?
C37 N24 C50 122.7(5) . . ?
C49 N24 C50 121.9(4) . . ?
C49 N24 C37 111.5(4) . . ?
C18 C19 O13 119.3(5) . . ?
O12 C19 O13 120.8(5) . . ?
O12 C19 C18 119.6(5) . . ?
U2 O8 N28 97.7(3) . . ?
H8aa C8 C9B 109.4(9) . . ?
H8ab C8 C9B 109.4(8) . . ?
H8ab C8 H8aa 108.0 . . ?
H8bc C8 C9B 96.1(8) . . ?
H8bc C8 H8aa 120.5 . . ?
H8bc C8 H8ab 15.1 . . ?
H8bd C8 C9B 121.2(9) . . ?
H8bd C8 H8aa 14.8 . . ?
H8bd C8 H8ab 94.6 . . ?
H8bd C8 H8bc 108.1 . . ?
C7 C8 C9B 111.2(9) . . ?
C7 C8 H8aa 109.4(3) . . ?
C7 C8 H8ab 109.4(4) . . ?
C7 C8 H8bc 109.6(4) . . ?
C7 C8 H8bd 109.6(3) . . ?
C9A C8 C9B 14.8(11) . . ?
C9A C8 H8aa 96.6(7) . . ?
C9A C8 H8ab 121.9(6) . . ?
C9A C8 H8bc 109.6(6) . . ?
C9A C8 H8bd 109.6(7) . . ?
C9A C8 C7 110.5(8) . . ?
U2 O9 N28 96.2(3) . . ?
C18 C17 C16 119.8(5) . . ?
H17 C17 C16 120.1(3) . . ?
H17 C17 C18 120.1(3) . . ?
C36 N23 C49 113.2(4) . . ?
C48 N23 C49 121.9(4) . . ?
C48 N23 C36 124.0(4) . . ?
C29 N15 C41 122.8(5) . . ?
C28 N15 C41 112.6(5) . . ?
C28 N15 C29 123.2(4) . . ?
C39 N5 C26 113.9(5) . . ?
C27 N5 C26 121.4(5) . . ?
C27 N5 C39 123.7(5) . . ?
N26 C51 O23 125.4(6) . . ?
N25 C51 O23 126.3(6) . . ?
N25 C51 N26 108.3(5) . . ?
H34 C34 C35 111.5(3) . . ?
N10 C34 C35 103.4(4) . . ?
N10 C34 H34 111.5(3) . . ?
N21 C34 C35 103.5(4) . . ?
N21 C34 H34 111.5(3) . . ?
N21 C34 N10 114.9(4) . . ?
C21 N10 C34 122.5(4) . . ?
C22 N10 C34 112.0(4) . . ?
C22 N10 C21 123.1(4) . . ?
N15 C41 C40 103.2(4) . . ?
H41 C41 C40 111.4(3) . . ?
H41 C41 N15 111.4(3) . . ?
N16 C41 C40 102.6(5) . . ?
N16 C41 N15 116.1(5) . . ?
N16 C41 H41 111.4(3) . . ?
N24 C49 O24 125.7(5) . . ?
N23 C49 O24 126.5(5) . . ?
N23 C49 N24 107.9(4) . . ?
N6 C26 O16 126.1(6) . . ?
N5 C26 O16 126.3(6) . . ?
N5 C26 N6 107.5(5) . . ?
H6 C6 N2 119.4(3) . . ?
C5 C6 N2 121.3(5) . . ?
C5 C6 H6 119.4(3) . . ?
N23 C36 C37 102.5(4) . . ?
H36 C36 C37 111.5(3) . . ?
H36 C36 N23 111.5(3) . . ?
N8 C36 C37 103.0(4) . . ?
N8 C36 N23 116.0(4) . . ?
N8 C36 H36 111.5(3) . . ?
C42 N14 C29 125.1(4) . . ?
C30 N14 C29 122.1(5) . . ?
C30 N14 C42 112.6(5) . . ?
C28 N4 C40 111.5(4) . . ?
C27 N4 C40 123.0(4) . . ?
C27 N4 C28 121.7(4) . . ?
C53 N27 C52 124.3(4) . . ?
C40 N27 C52 123.0(5) . . ?
C40 N27 C53 111.2(5) . . ?
N23 C48 N22 113.0(4) . . ?
H48a C48 N22 109.0(3) . . ?
H48a C48 N23 109.0(2) . . ?
H48b C48 N22 109.0(3) . . ?
H48b C48 N23 109.0(3) . . ?
H48b C48 H48a 107.8 . . ?
N7 C25 N6 113.5(4) . . ?
H25a C25 N6 108.9(3) . . ?
H25a C25 N7 108.9(3) . . ?
H25b C25 N6 108.9(3) . . ?
H25b C25 N7 108.9(3) . . ?
H25b C25 H25a 107.7 . . ?
C23 N8 C36 123.5(4) . . ?
C24 N8 C36 111.9(5) . . ?
C24 N8 C23 122.7(4) . . ?
C41 N16 C53 112.2(5) . . ?
C54 N16 C53 123.0(5) . . ?
C54 N16 C41 123.4(5) . . ?
C21 N11 C20 120.8(5) . . ?
C33 N11 C20 113.0(5) . . ?
C33 N11 C21 125.1(5) . . ?
N14 C29 N15 113.7(5) . . ?
H29a C29 N15 108.8(3) . . ?
H29a C29 N14 108.8(3) . . ?
H29b C29 N15 108.8(3) . . ?
H29b C29 N14 108.8(3) . . ?
H29b C29 H29a 107.7 . . ?
H31b C31 H31a 107.7 . . ?
N12 C31 H31a 108.9(3) . . ?
N12 C31 H31b 108.9(3) . . ?
N13 C31 H31a 108.9(4) . . ?
N13 C31 H31b 108.9(3) . . ?
N13 C31 N12 113.4(5) . . ?
H38 C38 N6 111.7(3) . . ?
C39 C38 N6 103.3(5) . . ?
C39 C38 H38 111.7(3) . . ?
N25 C38 N6 114.6(4) . . ?
N25 C38 H38 111.7(3) . . ?
N25 C38 C39 103.2(4) . . ?
N15 C28 O19 126.1(5) . . ?
N4 C28 O19 125.4(5) . . ?
N4 C28 N15 108.4(4) . . ?
O25 C47 N22 125.8(6) . . ?
N21 C47 N22 109.0(4) . . ?
N21 C47 O25 125.2(5) . . ?
C20 N12 C32 112.7(5) . . ?
C31 N12 C32 123.6(5) . . ?
C31 N12 C20 122.6(5) . . ?
C16 C14 N3 120.8(5) . . ?
H14 C14 N3 119.6(3) . . ?
H14 C14 C16 119.6(3) . . ?
C51 N26 C52 122.1(5) . . ?
C39 N26 C52 124.7(4) . . ?
C39 N26 C51 112.2(5) . . ?
C6 C5 C4 119.2(5) . . ?
H5 C5 C4 120.4(3) . . ?
H5 C5 C6 120.4(3) . . ?
C31 N13 C43 124.5(5) . . ?
C30 N13 C43 112.5(5) . . ?
C30 N13 C31 121.5(5) . . ?
N8 C23 N9 113.3(4) . . ?
H23a C23 N9 108.9(3) . . ?
H23a C23 N8 108.9(3) . . ?
H23b C23 N9 108.9(3) . . ?
H23b C23 N8 108.9(3) . . ?
H23b C23 H23a 107.7 . . ?
N11 C21 N10 114.9(4) . . ?
H21a C21 N10 108.6(3) . . ?
H21a C21 N11 108.6(3) . . ?
H21b C21 N10 108.6(3) . . ?
H21b C21 N11 108.6(3) . . ?
H21b C21 H21a 107.5 . . ?
H27d O27 H27c 104.5 . . ?
C8 C7 N2 113.4(5) . . ?
H7a C7 N2 108.9(3) . . ?
H7a C7 C8 108.9(3) . . ?
H7b C7 N2 108.9(3) . . ?
H7b C7 C8 108.9(4) . . ?
H7b C7 H7a 107.7 . . ?
C38 C39 N5 103.2(4) . . ?
N26 C39 N5 116.2(5) . . ?
N26 C39 C38 103.4(4) . . ?
H39 C39 N5 111.1(3) . . ?
H39 C39 C38 111.1(3) . . ?
H39 C39 N26 111.1(3) . . ?
C32 C33 N20 103.4(5) . . ?
N11 C33 N20 115.5(5) . . ?
N11 C33 C32 103.2(5) . . ?
H33 C33 N20 111.4(3) . . ?
H33 C33 C32 111.4(3) . . ?
H33 C33 N11 111.4(3) . . ?
H3 C3 N2 119.9(3) . . ?
C2 C3 N2 120.1(5) . . ?
C2 C3 H3 119.9(3) . . ?
N4 C27 N5 114.1(4) . . ?
H27a C27 N5 108.7(3) . . ?
H27a C27 N4 108.7(3) . . ?
H27b C27 N5 108.7(3) . . ?
H27b C27 N4 108.7(3) . . ?
H27b C27 H27a 107.6 . . ?
N18 C44 N19 113.1(5) . . ?
H44a C44 N19 109.0(4) . . ?
H44a C44 N18 109.0(4) . . ?
H44b C44 N19 109.0(4) . . ?
H44b C44 N18 109.0(4) . . ?
H44b C44 H44a 107.8 . . ?
N16 C54 N17 114.1(4) . . ?
H54a C54 N17 108.7(3) . . ?
H54a C54 N16 108.7(3) . . ?
H54b C54 N17 108.7(3) . . ?
H54b C54 N16 108.7(3) . . ?
H54b C54 H54a 107.6 . . ?
C51 N25 C50 123.1(4) . . ?
C38 N25 C50 123.5(5) . . ?
C38 N25 C51 112.5(4) . . ?
N9 C22 O15 125.2(5) . . ?
N10 C22 O15 126.9(5) . . ?
N10 C22 N9 108.0(4) . . ?
C47 N21 C34 112.0(4) . . ?
C46 N21 C34 121.5(5) . . ?
C46 N21 C47 123.1(4) . . ?
N17 C55 O20 125.9(6) . . ?
N18 C55 O20 126.4(6) . . ?
N18 C55 N17 107.7(6) . . ?
N7 C24 O14 126.3(5) . . ?
N8 C24 O14 124.6(5) . . ?
N8 C24 N7 109.1(4) . . ?
C4 C2 C1 121.3(5) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C4 118.5(4) . . ?
C43 C42 N17 103.4(5) . . ?
N14 C42 N17 116.5(5) . . ?
N14 C42 C43 103.2(4) . . ?
H42 C42 N17 111.1(3) . . ?
H42 C42 C43 111.1(3) . . ?
H42 C42 N14 111.1(3) . . ?
N14 C30 O18 126.6(6) . . ?
N13 C30 O18 125.3(6) . . ?
N13 C30 N14 108.1(5) . . ?
O29 N1 O28 122.1(10) . . ?
O30 N1 O28 115.6(10) . . ?
O30 N1 O29 122.2(11) . . ?
N21 C46 N20 114.8(5) . . ?
H46a C46 N20 108.6(3) . . ?
H46a C46 N21 108.6(3) . . ?
H46b C46 N20 108.6(3) . . ?
H46b C46 N21 108.6(3) . . ?
H46b C46 H46a 107.5 . . ?
H26b O26 H26a 104.6 . . ?
H11a C11 C12 110.2(7) . . ?
H11b C11 C12 110.2(7) . . ?
H11b C11 H11a 108.5 . . ?
C10 C11 C12 107.4(10) . . ?
C10 C11 H11a 110.2(8) . . ?
C10 C11 H11b 110.2(8) . . ?
N1 O28 U1 97.6(6) . . ?
N1 O30 U1 97.1(6) . . ?
H10a C10A C9B 110.1(10) . . ?
H10b C10A C9B 110.1(11) . . ?
H10b C10A H10a 108.4 . . ?
C9 C10A C9B 108.0(16) . . ?
C9 C10A H10a 110.1(11) . . ?
C9 C10A H10b 110.1(11) . . ?
H10c C10 C11 107.8(8) . . ?
H10d C10 C11 107.8(8) . . ?
H10d C10 H10c 107.1 . . ?
C9A C10 C11 118.0(12) . . ?
C9A C10 H10c 107.8(9) . . ?
C9A C10 H10d 107.8(9) . . ?
C10A C9 C12 115.3(14) . . ?
H9a C9 C12 108.5(7) . . ?
H9a C9 C10A 108.5(11) . . ?
H9b C9 C12 108.5(8) . . ?
H9b C9 C10A 108.5(11) . . ?
H9b C9 H9a 107.48697925(2) . . ?
C10 C9A C8 112.7(13) . . ?
H9Aa C9A C8 109.1(6) . . ?
H9Aa C9A C10 109.1(8) . . ?
H9Ab C9A C8 109.1(7) . . ?
H9Ab C9A C10 109.1(9) . . ?
H9Ab C9A H9Aa 107.8 . . ?
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 O3 2.341(3) . ?
U1 O4 2.381(3) . ?
U1 O13 2.530(4) 1_565 ?
U1 O12 2.501(4) 1_565 ?
U1 O2 1.777(4) . ?
U1 O1 1.777(3) . ?
U1 O28 2.573(5) . ?
U1 O30 2.583(6) . ?
N28 O10 1.226(6) . ?
N28 O8 1.254(7) . ?
N28 O9 1.276(6) . ?
O3 U2 2.310(3) . ?
C52 H52a 0.9700 . ?
C52 H52b 0.9700 . ?
C52 N27 1.429(8) . ?
C52 N26 1.457(8) . ?
U2 O4 2.309(3) . ?
U2 O6 1.773(4) . ?
U2 O5 1.766(4) . ?
U2 O7 2.269(4) . ?
U2 O8 2.513(4) . ?
U2 O9 2.530(4) . ?
C1 O11 1.206(7) . ?
C1 O7 1.254(7) . ?
C1 C2 1.508(7) . ?
C53 O22 1.234(6) . ?
C53 N27 1.360(7) . ?
C53 N16 1.361(7) . ?
O20 C55 1.227(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C4 C2 1.377(7) . ?
O13 C19 1.267(6) . ?
N22 C35 1.477(7) . ?
N22 C48 1.413(7) . ?
N22 C47 1.374(7) . ?
C15 H15 0.9300 . ?
C15 N3 1.340(7) . ?
C15 C18 1.380(7) . ?
N3 C13 1.499(7) . ?
N3 C14 1.339(7) . ?
O16 C26 1.202(7) . ?
O25 C47 1.212(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(8) . ?
C16 C14 1.355(8) . ?
O15 C22 1.218(6) . ?
C18 C19 1.492(7) . ?
C18 C17 1.376(8) . ?
O14 C24 1.236(6) . ?
O17 C20 1.208(7) . ?
O19 C28 1.221(6) . ?
N19 C32 1.436(8) . ?
N19 C45 1.368(9) . ?
N19 C44 1.465(7) . ?
N20 C45 1.378(8) . ?
N20 C33 1.436(8) . ?
N20 C46 1.448(8) . ?
N17 C54 1.439(7) . ?
N17 C55 1.364(8) . ?
N17 C42 1.446(8) . ?
N6 C26 1.393(8) . ?
N6 C25 1.433(7) . ?
N6 C38 1.464(7) . ?
N7 C37 1.462(6) . ?
N7 C25 1.448(7) . ?
N7 C24 1.355(7) . ?
O18 C30 1.208(7) . ?
C32 H32 0.9800 . ?
C32 N12 1.447(8) . ?
C32 C33 1.540(9) . ?
C43 H43 0.9800 . ?
C43 N18 1.442(8) . ?
C43 N13 1.447(7) . ?
C43 C42 1.554(8) . ?
C40 H40 0.9800 . ?
C40 C41 1.554(9) . ?
C40 N4 1.452(6) . ?
C40 N27 1.451(6) . ?
N2 C6 1.320(8) . ?
N2 C7 1.484(7) . ?
N2 C3 1.357(6) . ?
O24 C49 1.212(7) . ?
N9 C35 1.437(6) . ?
N9 C23 1.437(7) . ?
N9 C22 1.389(7) . ?
C35 H35 0.9800 . ?
C35 C34 1.523(9) . ?
N18 C44 1.468(8) . ?
N18 C55 1.376(8) . ?
C45 O21 1.221(8) . ?
O23 C51 1.228(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.514(7) . ?
C50 H50a 0.9700 . ?
C50 H50b 0.9700 . ?
C50 N24 1.439(7) . ?
C50 N25 1.439(7) . ?
C12 H12c 0.9700 . ?
C12 H12d 0.9700 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C12 C11 1.469(9) . ?
C12 C9 1.578(16) . ?
O12 C19 1.264(7) . ?
C37 H37 0.9800 . ?
C37 N24 1.457(6) . ?
C37 C36 1.565(7) . ?
C20 N11 1.377(7) . ?
C20 N12 1.379(7) . ?
C9B H9Ba 0.9700 . ?
C9B H9Bb 0.9700 . ?
C9B C8 1.462(11) . ?
C9B C10A 1.447(11) . ?
N24 C49 1.378(7) . ?
C8 H8aa 0.9700 . ?
C8 H8ab 0.9700 . ?
C8 H8bc 0.9700 . ?
C8 H8bd 0.9700 . ?
C8 C7 1.471(6) . ?
C8 C9A 1.565(18) . ?
C17 H17 0.9300 . ?
N23 C49 1.364(7) . ?
N23 C36 1.449(6) . ?
N23 C48 1.457(6) . ?
N15 C41 1.441(7) . ?
N15 C29 1.437(7) . ?
N15 C28 1.369(7) . ?
N5 C26 1.359(7) . ?
N5 C39 1.436(7) . ?
N5 C27 1.447(7) . ?
C51 N26 1.373(7) . ?
C51 N25 1.368(8) . ?
C34 H34 0.9800 . ?
C34 N10 1.446(6) . ?
C34 N21 1.462(6) . ?
N10 C21 1.434(7) . ?
N10 C22 1.365(7) . ?
C41 H41 0.9800 . ?
C41 N16 1.444(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.356(8) . ?
C36 H36 0.9800 . ?
C36 N8 1.452(7) . ?
N14 C29 1.418(7) . ?
N14 C42 1.451(7) . ?
N14 C30 1.367(7) . ?
N4 C28 1.374(7) . ?
N4 C27 1.441(7) . ?
C48 H48a 0.9700 . ?
C48 H48b 0.9700 . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
N8 C23 1.440(7) . ?
N8 C24 1.370(7) . ?
N16 C54 1.444(8) . ?
N11 C21 1.448(7) . ?
N11 C33 1.449(7) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 N12 1.448(8) . ?
C31 N13 1.459(8) . ?
C38 H38 0.9800 . ?
C38 C39 1.555(8) . ?
C38 N25 1.451(6) . ?
C47 N21 1.367(7) . ?
C14 H14 0.9300 . ?
N26 C39 1.454(6) . ?
C5 H5 0.9300 . ?
N13 C30 1.374(8) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
O27 H27c 0.8505 . ?
O27 H27d 0.8501 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C39 H39 0.9800 . ?
C33 H33 0.9800 . ?
C3 H3 0.9300 . ?
C3 C2 1.372(7) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C54 H54a 0.9700 . ?
C54 H54b 0.9700 . ?
N21 C46 1.441(7) . ?
C42 H42 0.9800 . ?
N1 O28 1.248(11) . ?
N1 O29 1.229(10) . ?
N1 O30 1.249(11) . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
O26 H26a 0.8509 . ?
O26 H26b 0.8486 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.585(18) . ?
C10A H10a 0.9700 . ?
C10A H10b 0.9700 . ?
C10A C9 1.45(2) . ?
C10 H10c 0.9700 . ?
C10 H10d 0.9700 . ?
C10 C9A 1.49(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9A H9Aa 0.9700 . ?
C9A H9Ab 0.9700 . ?
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 O13 C19 C18 -141.7(3) 1_545 . . . ?
U1 O13 C19 O12 31.8(4) 1_545 . . . ?
U1 O12 C19 O13 -32.2(4) 1_545 . . . ?
U1 O12 C19 C18 141.3(3) 1_545 . . . ?
U1 O28 N1 O29 -168.4(3) . . . . ?
U1 O28 N1 O30 11.5(5) . . . . ?
U1 O30 N1 O28 -11.4(5) . . . . ?
U1 O30 N1 O29 168.5(3) . . . . ?
C52 N27 C53 O22 -3.4(6) . . . . ?
C52 N27 C53 N16 175.7(5) . . . . ?
C52 N27 C40 C41 -171.1(5) . . . . ?
C52 N27 C40 N4 76.6(5) . . . . ?
C52 N26 C51 O23 4.5(6) . . . . ?
C52 N26 C51 N25 -174.4(5) . . . . ?
C52 N26 C39 N5 -77.4(5) . . . . ?
C52 N26 C39 C38 170.3(6) . . . . ?
U2 O7 C1 O11 41.1(15) . . . . ?
U2 O7 C1 C2 -138.9(14) . . . . ?
C1 C2 C4 C5 179.3(5) . . . . ?
C1 C2 C3 N2 -179.0(5) . . . . ?
C53 N27 C40 C41 -4.2(4) . . . . ?
C53 N27 C40 N4 -116.5(4) . . . . ?
C53 N16 C41 C40 7.3(4) . . . . ?
C53 N16 C41 N15 119.1(4) . . . . ?
C53 N16 C54 N17 -110.8(6) . . . . ?
O20 C55 N17 C54 -2.0(7) . . . . ?
O20 C55 N17 C42 -167.4(6) . . . . ?
O20 C55 N18 C43 168.8(6) . . . . ?
O20 C55 N18 C44 0.5(7) . . . . ?
C4 C5 C6 N2 1.1(7) . . . . ?
C4 C2 C3 N2 1.1(6) . . . . ?
O13 C19 C18 C15 177.1(5) . . . . ?
O13 C19 C18 C17 3.0(7) . . . . ?
N22 C35 N9 C23 72.4(6) . . . . ?
N22 C35 N9 C22 -121.1(5) . . . . ?
N22 C35 C34 N10 123.5(4) . . . . ?
N22 C35 C34 N21 3.4(4) . . . . ?
N22 C48 N23 C49 104.4(5) . . . . ?
N22 C48 N23 C36 -87.0(5) . . . . ?
N22 C47 N21 C34 7.8(4) . . . . ?
N22 C47 N21 C46 167.3(4) . . . . ?
C15 N3 C13 C12 -81.6(6) . . . . ?
C15 N3 C14 C16 0.9(7) . . . . ?
C15 C18 C19 O12 3.5(6) . . . . ?
C15 C18 C17 C16 1.3(7) . . . . ?
N3 C13 C12 C11 162.1(7) . . . . ?
N3 C13 C12 C9 -168.3(9) . . . . ?
N3 C14 C16 C17 -0.1(8) . . . . ?
O16 C26 N6 C25 6.2(8) . . . . ?
O16 C26 N6 C38 172.0(6) . . . . ?
O16 C26 N5 C39 -171.3(7) . . . . ?
O16 C26 N5 C27 -2.7(8) . . . . ?
O25 C47 N21 C34 -171.7(5) . . . . ?
O25 C47 N21 C46 -12.2(6) . . . . ?
C16 C17 C18 C19 175.4(6) . . . . ?
O15 C22 N9 C35 -169.4(5) . . . . ?
O15 C22 N9 C23 -2.7(6) . . . . ?
O15 C22 N10 C34 169.3(5) . . . . ?
O15 C22 N10 C21 6.4(6) . . . . ?
O14 C24 N7 C37 -173.3(5) . . . . ?
O14 C24 N7 C25 -1.1(7) . . . . ?
O14 C24 N8 C36 170.7(5) . . . . ?
O14 C24 N8 C23 5.8(7) . . . . ?
O17 C20 N11 C21 -4.4(8) . . . . ?
O17 C20 N11 C33 -173.0(6) . . . . ?
O17 C20 N12 C32 173.4(6) . . . . ?
O17 C20 N12 C31 5.3(8) . . . . ?
O19 C28 N15 C41 -173.0(5) . . . . ?
O19 C28 N15 C29 -6.7(6) . . . . ?
O19 C28 N4 C40 171.2(5) . . . . ?
O19 C28 N4 C27 12.4(6) . . . . ?
N19 C32 N12 C20 115.9(6) . . . . ?
N19 C32 N12 C31 -76.2(7) . . . . ?
N19 C32 C33 N20 0.5(5) . . . . ?
N19 C32 C33 N11 -120.2(5) . . . . ?
N19 C45 N20 C33 -6.4(6) . . . . ?
N19 C45 N20 C46 -178.3(4) . . . . ?
N19 C44 N18 C43 84.7(6) . . . . ?
N19 C44 N18 C55 -108.3(6) . . . . ?
N20 C33 C32 N12 121.2(5) . . . . ?
N20 C33 N11 C20 -116.4(5) . . . . ?
N20 C33 N11 C21 75.7(6) . . . . ?
N20 C46 N21 C34 -87.8(5) . . . . ?
N20 C46 N21 C47 114.6(5) . . . . ?
N17 C54 N16 C41 83.8(6) . . . . ?
N17 C55 N18 C43 -9.5(5) . . . . ?
N17 C55 N18 C44 -177.8(4) . . . . ?
N17 C42 C43 N18 1.9(5) . . . . ?
N17 C42 C43 N13 -119.6(4) . . . . ?
N17 C42 N14 C29 -71.0(6) . . . . ?
N17 C42 N14 C30 113.9(5) . . . . ?
N6 C26 N5 C39 8.1(6) . . . . ?
N6 C26 N5 C27 176.7(4) . . . . ?
N6 C25 N7 C37 -82.8(5) . . . . ?
N6 C25 N7 C24 105.9(5) . . . . ?
N6 C38 C39 N5 0.7(4) . . . . ?
N6 C38 C39 N26 122.2(4) . . . . ?
N6 C38 N25 C50 73.2(6) . . . . ?
N6 C38 N25 C51 -117.5(5) . . . . ?
N7 C37 N24 C50 -79.9(5) . . . . ?
N7 C37 N24 C49 122.2(5) . . . . ?
N7 C37 C36 N23 -124.4(4) . . . . ?
N7 C37 C36 N8 -3.5(4) . . . . ?
N7 C24 N8 C36 -10.3(5) . . . . ?
N7 C24 N8 C23 -175.2(4) . . . . ?
O18 C30 N14 C29 -2.3(8) . . . . ?
O18 C30 N14 C42 172.9(6) . . . . ?
O18 C30 N13 C43 -171.4(6) . . . . ?
O18 C30 N13 C31 -4.7(8) . . . . ?
C32 N12 C20 N11 -6.1(5) . . . . ?
C32 N12 C31 N13 86.4(6) . . . . ?
C32 C33 N11 C20 -4.3(5) . . . . ?
C32 C33 N11 C21 -172.2(4) . . . . ?
C43 N13 C31 N12 -86.9(6) . . . . ?
C43 N13 C30 N14 6.2(5) . . . . ?
C43 C42 N14 C29 176.5(4) . . . . ?
C43 C42 N14 C30 1.4(5) . . . . ?
C40 C41 N15 C29 -169.1(4) . . . . ?
C40 C41 N15 C28 -2.8(5) . . . . ?
C40 C41 N16 C54 174.1(4) . . . . ?
C40 N4 C28 N15 -9.2(4) . . . . ?
C40 N4 C27 N5 89.6(5) . . . . ?
N2 C7 C8 C9B 179.4(10) . . . . ?
N2 C7 C8 C9A 163.5(8) . . . . ?
O24 C49 N24 C50 7.9(7) . . . . ?
O24 C49 N24 C37 166.0(6) . . . . ?
O24 C49 N23 C36 -168.9(6) . . . . ?
O24 C49 N23 C48 0.8(7) . . . . ?
N9 C35 C34 N10 0.1(4) . . . . ?
N9 C35 C34 N21 -120.0(4) . . . . ?
N9 C23 N8 C36 88.0(5) . . . . ?
N9 C23 N8 C24 -108.9(5) . . . . ?
N9 C22 N10 C34 -10.2(4) . . . . ?
N9 C22 N10 C21 -173.1(4) . . . . ?
C35 C34 N10 C21 169.1(4) . . . . ?
C35 C34 N10 C22 6.1(4) . . . . ?
C35 C34 N21 C47 -6.9(4) . . . . ?
C35 C34 N21 C46 -166.8(4) . . . . ?
O23 C51 N26 C39 173.7(6) . . . . ?
O23 C51 N25 C50 -2.4(8) . . . . ?
O23 C51 N25 C38 -171.7(6) . . . . ?
C13 C12 C11 C10 51.0(9) . . . . ?
C13 C12 C9 C10A -64.9(12) . . . . ?
C50 N24 C37 C36 168.6(5) . . . . ?
C50 N24 C49 N23 -171.5(5) . . . . ?
C50 N25 C51 N26 176.5(6) . . . . ?
C50 N25 C38 C39 -175.3(5) . . . . ?
C12 C11 C10 C9A -170.1(11) . . . . ?
C12 C9 C10A C9B 178.7(16) . . . . ?
C37 N24 C49 N23 -13.3(5) . . . . ?
C37 C36 N23 C49 -3.6(4) . . . . ?
C37 C36 N23 C48 -173.0(4) . . . . ?
C37 C36 N8 C23 173.2(4) . . . . ?
C37 C36 N8 C24 8.4(4) . . . . ?
C20 N11 C21 N10 106.7(5) . . . . ?
C20 N12 C31 N13 -106.8(6) . . . . ?
C9B C8 C9A C10 90(5) . . . . ?
N24 C49 N23 C36 10.5(5) . . . . ?
N24 C49 N23 C48 -179.9(4) . . . . ?
C8 C9A C10 C11 -63.9(14) . . . . ?
N23 C36 N8 C23 -75.7(5) . . . . ?
N23 C36 N8 C24 119.5(4) . . . . ?
N15 C41 N16 C54 -74.1(6) . . . . ?
N15 C29 N14 C42 84.1(5) . . . . ?
N15 C29 N14 C30 -101.2(5) . . . . ?
N15 C28 N4 C27 -167.9(4) . . . . ?
N5 C39 C38 N25 -118.9(4) . . . . ?
N5 C39 N26 C51 113.7(5) . . . . ?
N5 C27 N4 C28 -114.1(5) . . . . ?
C51 N26 C39 C38 1.4(5) . . . . ?
C51 N25 C38 C39 -6.0(5) . . . . ?
C34 N10 C21 N11 84.9(5) . . . . ?
N10 C21 N11 C33 -86.3(6) . . . . ?
N14 C30 N13 C31 172.9(4) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C13 C12 1 1
C12 C11 1 1
C9B C8 1 1
C9B C10A 1 1
C8 C7 1 1
C11 C10A 1 1
O28 N1 1 2
O29 N1 1 2
O30 N1 1 2
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.4543 0.0452 0.0904
2 0.0100 1.2418 0.0090 0.0128
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C9B 0.0100
C11 0.0100
C9 0.0100
C9A 0.0100
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 0.171 0.148 0.891 8.0 3.6 '0.5 water'
2 0.171 0.852 0.391 8.0 3.5 '0.5 water'
3 0.671 0.352 0.391 8.0 3.5 '0.5 water'
4 0.671 0.648 0.891 8.0 3.6 '0.5 water'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
O28 O30 O29 N1 1 1 1 1 0.0000 0.0100 0.0027
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
C12 C11 0.001000 -0.001169 0.000251 -0.001279
C9B C10A 0.001000 -0.000158 -0.000437 -0.000051
