#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:42:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/19/7121931.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_7121931
loop_
_publ_author_name
'Mei, Lei'
'Xu, Chao'
'Wu, Qun-Yan'
'Hu, Kong-Qiu'
'Yuan, Li-Yong'
'Chen, Jing'
'Xiao, Cheng-Liang'
'Wang, Shu-Ao'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 A neptunium(v)-mediated interwoven transuranium-rotaxane network
 incorporating a mechanically interlocked [c2]daisy chain unit.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8645
_journal_page_last               8648
_journal_paper_doi               10.1039/c8cc05122d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C36 H40 N4 O10 U, 2(Cl O4), 2(C36 H36 N24 O12)'
_chemical_formula_sum            'C108 H112 Cl2 N52 O42 U'
_chemical_formula_weight         3119.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.328(2)
_cell_angle_beta                 97.214(2)
_cell_angle_gamma                95.183(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7487(6)
_cell_length_b                   15.3678(7)
_cell_length_c                   17.1021(8)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.98
_cell_volume                     3310.0(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.939
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0520 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9575. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.261
_refine_diff_density_max         1.890
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12992
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0806P)²+7.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12498
_reflns_number_total             12992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05122d2.cif
_cod_data_source_block           UP107
_cod_depositor_comments
'Adding full bibliography for 7121928--7121931.cif.'
_cod_database_code               7121931
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.716
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O5(0.5) O4(0.5) C10(0.5) O2(0.5) O3(0.5) C10'(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C26(H26), C33(H33), C31(H31), C30(H30), C52(H52), C51(H51),
 C46(H46), C45(H45), C39(H39), C38(H38), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C17(H17A,H17B),
 C16(H16A,H16B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
  C29(H29A,H29B), C49(H49A,H49B), C48(H48A,H48B), C43(H43A,H43B), C42(H42A,
 H42B), C40(H40A,H40B), C37(H37A,H37B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.0000 0.0000 0.5000 0.02535(8) Uani 1 2 d S T P . .
N1 N 0.6826(3) 0.3242(2) 0.37957(17) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.9353(3) 0.1636(3) 0.3769(3) 0.0380(10) Uani 1 1 d . . . . .
O1 O 1.0887(4) 0.0873(4) 0.5375(4) 0.0924(19) Uani 1 1 d . . . . .
Cl1 Cl 0.01271(11) 0.37073(9) 1.09874(10) 0.0600(4) Uani 1 1 d . . . . .
O7 O 1.0068(2) 0.1867(2) 0.3403(2) 0.0474(9) Uani 1 1 d . . . . .
N3 N 0.5805(2) 0.6672(2) 0.28337(18) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.8518(3) 0.3030(3) 0.3460(2) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.9129 0.3236 0.3225 0.031 Uiso 1 1 calc R . . . .
N4 N 0.4264(2) 0.59865(19) 0.23404(18) 0.0207(6) Uani 1 1 d . . . . .
C4 C 0.7702(3) 0.3549(2) 0.3484(2) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.7755 0.4124 0.3282 0.033 Uiso 1 1 calc R . . . .
N5 N 0.4893(3) 0.7678(2) 0.35763(19) 0.0254(6) Uani 1 1 d . . . . .
O5 O 0.9376(8) 0.0129(7) 0.6395(5) 0.072(2) Uani 0.5 1 d . U . A 1
O4 O 0.8453(6) 0.0781(5) 0.5520(4) 0.0487(18) Uani 0.5 1 d . U . A 1
C10 C 0.8498(10) 0.0437(6) 0.6148(6) 0.032(2) Uani 0.5 1 d . . . A 1
O2 O 0.8919(5) 0.0367(4) 0.5851(4) 0.0282(12) Uani 0.5 1 d . U . A 2
O3 O 0.7364(6) -0.0140(7) 0.5212(4) 0.064(2) Uani 0.5 1 d . . . A 2
C10' C 0.7935(7) 0.0163(6) 0.5800(5) 0.0294(17) Uani 0.5 1 d . . . A 2
C5 C 0.6723(3) 0.2437(3) 0.4096(2) 0.0267(8) Uani 1 1 d . . . . .
H5 H 0.6089 0.2234 0.4302 0.032 Uiso 1 1 calc R . . . .
O20 O -0.0271(11) 0.3488(7) 1.1697(4) 0.215(6) Uani 1 1 d . U . . .
N6 N 0.3355(2) 0.6954(2) 0.31189(17) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.7538(3) 0.1909(3) 0.4103(2) 0.0283(8) Uani 1 1 d . . . . .
H6 H 0.7479 0.1345 0.4327 0.034 Uiso 1 1 calc R . . . .
N7 N 0.2943(2) 0.47896(19) 0.24596(17) 0.0206(6) Uani 1 1 d . . . . .
C7 C 0.5934(3) 0.3803(3) 0.3803(2) 0.0287(8) Uani 1 1 d . . . . .
H7A H 0.5251 0.3444 0.3659 0.034 Uiso 1 1 calc R . . . .
H7B H 0.5993 0.4264 0.3404 0.034 Uiso 1 1 calc R . . . .
N8 N 0.2528(2) 0.36772(19) 0.32228(18) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.5942(3) 0.4225(2) 0.4608(2) 0.0223(7) Uani 1 1 d . . . . .
H8A H 0.6620 0.4591 0.4751 0.027 Uiso 1 1 calc R . . . .
H8B H 0.5887 0.3766 0.5009 0.027 Uiso 1 1 calc R . . . .
N9 N 0.2076(2) 0.5735(2) 0.32929(18) 0.0222(6) Uani 1 1 d . . . . .
C9 C 0.5018(3) 0.4788(2) 0.4602(2) 0.0237(7) Uani 1 1 d . . . . .
H9A H 0.5082 0.5248 0.4204 0.028 Uiso 1 1 calc R . . . .
H9B H 0.4345 0.4420 0.4446 0.028 Uiso 1 1 calc R . . . .
O23 O -0.0103(6) 0.3022(5) 1.0411(5) 0.133(3) Uani 1 1 d . U . . .
N10 N 0.1510(2) 0.4594(2) 0.39649(18) 0.0245(6) Uani 1 1 d . . . . .
N11 N 0.2736(3) 0.2664(2) 0.42989(19) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.7552(5) 0.0446(4) 0.6615(3) 0.0573(15) Uani 1 1 d . U . . .
O22 O -0.0150(15) 0.4466(8) 1.0775(10) 0.278(7) Uani 1 1 d . U . . .
N12 N 0.3591(3) 0.2194(2) 0.5407(2) 0.0300(7) Uani 1 1 d . . . . .
C12 C 0.6509(5) 0.0130(4) 0.6559(3) 0.0585(14) Uani 1 1 d . U . . .
H12 H 0.6183 -0.0187 0.6100 0.070 Uiso 1 1 calc R . . . .
O11 O 0.7641(2) 0.19981(19) 0.96063(16) 0.0327(6) Uani 1 1 d . . . . .
N13 N 0.1799(2) 0.3621(2) 0.50558(18) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.5933(4) 0.0270(3) 0.7165(2) 0.0382(10) Uani 1 1 d . U . . .
H13 H 0.5208 0.0047 0.7124 0.046 Uiso 1 1 calc R . . . .
O12 O 0.5087(2) 0.27662(17) 0.89578(14) 0.0266(5) Uani 1 1 d . . . . .
N14 N 0.2683(2) 0.3176(2) 0.61569(17) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.7399(3) 0.1026(3) 0.7895(3) 0.0363(9) Uani 1 1 d . U . . .
H14 H 0.7714 0.1330 0.8363 0.044 Uiso 1 1 calc R . . . .
O13 O 0.3213(2) 0.13229(16) 0.78862(15) 0.0240(5) Uani 1 1 d . . . . .
N15 N 0.8215(3) 0.1458(2) 1.0823(2) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.7994(4) 0.0892(4) 0.7280(4) 0.0585(14) Uani 1 1 d . U . . .
H15 H 0.8719 0.1116 0.7328 0.070 Uiso 1 1 calc R . . . .
O8 O 0.6224(2) 0.06345(18) 1.26921(16) 0.0329(6) Uani 1 1 d . . . . .
C18 C 0.5036(3) 0.0361(2) 0.9699(2) 0.0225(7) Uani 1 1 d . . . . .
H18A H 0.5361 0.0908 0.9972 0.027 Uiso 1 1 calc R . . . .
H18B H 0.4310 0.0465 0.9461 0.027 Uiso 1 1 calc R . . . .
O14 O 0.4340(2) 0.20877(19) 0.42515(18) 0.0359(7) Uani 1 1 d . . . . .
N18 N 0.6458(3) 0.1887(2) 1.19732(19) 0.0320(7) Uani 1 1 d . . . . .
O10 O 0.1524(2) -0.0034(2) 1.08691(18) 0.0383(7) Uani 1 1 d . . . . .
N17 N 0.7741(3) 0.0988(2) 1.21086(19) 0.0276(7) Uani 1 1 d . . . . .
C17 C 0.5688(3) 0.0142(2) 0.90436(19) 0.0201(7) Uani 1 1 d . . . . .
H17A H 0.6424 0.0064 0.9275 0.024 Uiso 1 1 calc R . . . .
H17B H 0.5379 -0.0413 0.8779 0.024 Uiso 1 1 calc R . . . .
O9 O 0.3447(3) 0.13403(19) 1.20187(16) 0.0374(7) Uani 1 1 d . . . . .
N16 N 0.7034(3) 0.2443(2) 1.07464(17) 0.0264(7) Uani 1 1 d . . . . .
C16 C 0.5701(3) 0.0863(2) 0.8444(2) 0.0238(7) Uani 1 1 d . . . . .
H16A H 0.4965 0.0917 0.8198 0.029 Uiso 1 1 calc R . . . .
H16B H 0.5966 0.1423 0.8721 0.029 Uiso 1 1 calc R . . . .
O15 O 0.3942(2) 0.36086(16) 0.25086(15) 0.0245(5) Uani 1 1 d . . . . .
N19 N 0.5314(3) 0.2934(2) 1.03086(17) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.6950(3) 0.6846(2) 0.3012(2) 0.0226(7) Uani 1 1 d . . . . .
H19A H 0.7295 0.6406 0.2733 0.027 Uiso 1 1 calc R . . . .
H19B H 0.7169 0.7428 0.2810 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5328(3) 0.5915(2) 0.2486(2) 0.0214(7) Uani 1 1 d . . . . .
N20 N 0.3683(3) 0.2646(2) 0.96910(17) 0.0260(7) Uani 1 1 d . . . . .
O16 O 0.5779(2) 0.52816(18) 0.23168(18) 0.0324(6) Uani 1 1 d . . . . .
C21 C 0.3528(3) 0.5309(2) 0.19344(19) 0.0203(7) Uani 1 1 d . . . . .
H21A H 0.3021 0.5584 0.1547 0.024 Uiso 1 1 calc R . . . .
H21B H 0.3927 0.4923 0.1640 0.024 Uiso 1 1 calc R . . . .
N21 N 0.4692(3) 0.2263(2) 1.14804(17) 0.0291(7) Uani 1 1 d . . . . .
O17 O 0.1982(2) 0.45048(18) 0.61668(15) 0.0272(6) Uani 1 1 d . . . . .
O18 O 0.1536(2) 0.59759(19) 0.45144(15) 0.0285(6) Uani 1 1 d . . . . .
C22 C 0.3215(3) 0.3985(2) 0.27098(19) 0.0190(6) Uani 1 1 d . . . . .
N22 N 0.3020(3) 0.2141(2) 1.0906(2) 0.0333(8) Uani 1 1 d . . . . .
C24 C 0.3638(3) 0.2296(2) 0.4613(2) 0.0279(8) Uani 1 1 d . . . . .
N24 N 0.1865(2) 0.0434(2) 0.83311(19) 0.0252(6) Uani 1 1 d . . . . .
O19 O 0.3475(2) 0.77269(19) 0.42882(16) 0.0331(6) Uani 1 1 d . . . . .
C23 C 0.2466(3) 0.2767(2) 0.3459(2) 0.0266(8) Uani 1 1 d . . . . .
H23A H 0.1735 0.2496 0.3299 0.032 Uiso 1 1 calc R . . . .
H23B H 0.2953 0.2452 0.3177 0.032 Uiso 1 1 calc R . . . .
N23 N 0.2307(3) 0.1743(2) 0.88876(19) 0.0264(7) Uani 1 1 d . . . . .
C25 C 0.4351(3) 0.1742(2) 0.5915(3) 0.0329(9) Uani 1 1 d . . . . .
H25A H 0.4745 0.1391 0.5585 0.039 Uiso 1 1 calc R . . . .
H25B H 0.3962 0.1334 0.6247 0.039 Uiso 1 1 calc R . . . .
N25 N 0.1687(3) 0.1190(2) 1.0103(2) 0.0342(8) Uani 1 1 d . . . . .
C27 C 0.1993(3) 0.2735(2) 0.4861(2) 0.0241(7) Uani 1 1 d . . . . .
H27 H 0.1315 0.2362 0.4702 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2599(3) 0.2417(2) 0.5640(2) 0.0245(7) Uani 1 1 d . . . . .
H26 H 0.2200 0.1903 0.5857 0.029 Uiso 1 1 calc R . . . .
N26 N 0.1139(3) -0.0086(2) 0.9516(2) 0.0333(8) Uani 1 1 d . . . . .
C28 C 0.2142(3) 0.3835(2) 0.5827(2) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.1053(3) 0.4121(3) 0.4583(2) 0.0266(8) Uani 1 1 d . . . . .
H29A H 0.0445 0.3720 0.4345 0.032 Uiso 1 1 calc R . . . .
H29B H 0.0778 0.4541 0.4930 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8443(3) 0.2202(3) 0.3781(2) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.6375(2) 0.07151(19) 0.78105(16) 0.0179(6) Uani 1 1 d . . . . .
O6 O 0.9204(4) 0.0882(3) 0.4098(3) 0.0787(14) Uani 1 1 d . U . . .
C33 C 0.3994(3) 0.6861(2) 0.24887(19) 0.0179(6) Uani 1 1 d . . . . .
H33 H 0.3680 0.7131 0.1993 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1689(3) 0.5490(2) 0.3980(2) 0.0229(7) Uani 1 1 d . . . . .
C31 C 0.1966(3) 0.5013(2) 0.2725(2) 0.0203(7) Uani 1 1 d . . . . .
H31 H 0.1413 0.5100 0.2271 0.024 Uiso 1 1 calc R . . . .
C30 C 0.1637(3) 0.4213(2) 0.3215(2) 0.0225(7) Uani 1 1 d . . . . .
H30 H 0.0960 0.3892 0.2965 0.027 Uiso 1 1 calc R . . . .
C53 C 0.1467(3) 0.0317(3) 1.0234(2) 0.0309(9) Uani 1 1 d . . . . .
C52 C 0.1077(3) 0.0508(3) 0.8863(2) 0.0301(8) Uani 1 1 d . . . . .
H52 H 0.0342 0.0486 0.8575 0.036 Uiso 1 1 calc R . . . .
C51 C 0.1422(3) 0.1410(3) 0.9279(2) 0.0313(9) Uani 1 1 d . . . . .
H51 H 0.0835 0.1804 0.9210 0.038 Uiso 1 1 calc R . . . .
C50 C 0.2534(3) 0.1181(2) 0.8325(2) 0.0220(7) Uani 1 1 d . . . . .
C49 C 0.1914(4) 0.1827(3) 1.0738(3) 0.0396(11) Uani 1 1 d . . . . .
H49A H 0.1497 0.2331 1.0604 0.047 Uiso 1 1 calc R . . . .
H49B H 0.1676 0.1564 1.1220 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2848(3) 0.2604(2) 0.9035(2) 0.0277(8) Uani 1 1 d . . . . .
H48A H 0.2324 0.3014 0.9139 0.033 Uiso 1 1 calc R . . . .
H48B H 0.3157 0.2800 0.8555 0.033 Uiso 1 1 calc R . . . .
C47 C 0.3687(4) 0.1859(3) 1.1525(2) 0.0312(9) Uani 1 1 d . . . . .
C46 C 0.3513(4) 0.2852(2) 1.0493(2) 0.0299(9) Uani 1 1 d . . . . .
H46 H 0.3135 0.3391 1.0518 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4653(4) 0.2983(2) 1.0933(2) 0.0285(8) Uani 1 1 d . . . . .
H45 H 0.4789 0.3561 1.1216 0.034 Uiso 1 1 calc R . . . .
C44 C 0.4730(3) 0.2777(2) 0.9586(2) 0.0230(7) Uani 1 1 d . . . . .
C43 C 0.5518(4) 0.2277(3) 1.2144(2) 0.0357(10) Uani 1 1 d . . . . .
H43A H 0.5231 0.1961 1.2585 0.043 Uiso 1 1 calc R . . . .
H43B H 0.5723 0.2890 1.2319 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6444(3) 0.3145(2) 1.0411(2) 0.0284(8) Uani 1 1 d . . . . .
H42A H 0.6619 0.3668 1.0759 0.034 Uiso 1 1 calc R . . . .
H42B H 0.6675 0.3293 0.9893 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6745(3) 0.1113(2) 1.2291(2) 0.0276(8) Uani 1 1 d . . . . .
C40 C 0.8251(3) 0.0206(3) 1.2308(2) 0.0289(8) Uani 1 1 d . . . . .
H40A H 0.7951 -0.0065 1.2764 0.035 Uiso 1 1 calc R . . . .
H40B H 0.9017 0.0369 1.2471 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7295(4) 0.2337(2) 1.1587(2) 0.0311(9) Uani 1 1 d . . . . .
H39 H 0.7568 0.2906 1.1859 0.037 Uiso 1 1 calc R . . . .
C38 C 0.8163(3) 0.1687(3) 1.1642(2) 0.0307(9) Uani 1 1 d . . . . .
H38 H 0.8861 0.1963 1.1903 0.037 Uiso 1 1 calc R . . . .
C37 C 0.9086(3) 0.1026(3) 1.0578(3) 0.0374(10) Uani 1 1 d . . . . .
H37A H 0.9719 0.1153 1.0974 0.045 Uiso 1 1 calc R . . . .
H37B H 0.9260 0.1272 1.0071 0.045 Uiso 1 1 calc R . . . .
C36 C 0.7633(3) 0.1965(2) 1.0320(2) 0.0274(8) Uani 1 1 d . . . . .
C35 C 0.3870(3) 0.7475(2) 0.3728(2) 0.0234(7) Uani 1 1 d . . . . .
C34 C 0.5080(3) 0.7351(2) 0.2817(2) 0.0197(7) Uani 1 1 d . . . . .
H34 H 0.5286 0.7838 0.2466 0.024 Uiso 1 1 calc R . . . .
C56 C 0.2248(3) 0.6641(2) 0.3073(2) 0.0226(7) Uani 1 1 d . . . . .
H56A H 0.1905 0.6708 0.2527 0.027 Uiso 1 1 calc R . . . .
H56B H 0.1901 0.7007 0.3424 0.027 Uiso 1 1 calc R . . . .
O21 O 0.1208(6) 0.3795(8) 1.1220(7) 0.238(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 U1 O1 180.0 . 2_756
O1 U1 O5 81.5(3) 2_756 2_756
O1 U1 O5 98.5(3) 2_756 .
O1 U1 O5 98.5(3) . 2_756
O1 U1 O5 81.5(3) . .
O1 U1 O4 91.1(3) 2_756 .
O1 U1 O4 88.9(3) 2_756 2_756
O1 U1 O4 91.1(3) . 2_756
O1 U1 O4 88.9(3) . .
O1 U1 C10 90.2(3) 2_756 .
O1 U1 C10 89.8(3) 2_756 2_756
O1 U1 C10 90.2(3) . 2_756
O1 U1 C10 89.8(3) . .
O1 U1 O2 91.9(2) 2_756 .
O1 U1 O2 88.1(2) . .
O1 U1 O2 91.9(2) . 2_756
O1 U1 O2 88.1(2) 2_756 2_756
O1 U1 O6 90.4(3) . .
O1 U1 O6 89.6(3) . 2_756
O1 U1 O6 89.6(3) 2_756 .
O1 U1 O6 90.4(3) 2_756 2_756
O5 U1 O5 180.0 2_756 .
O5 U1 O4 47.1(2) . .
O5 U1 O4 132.9(2) . 2_756
O5 U1 O4 132.9(2) 2_756 .
O5 U1 O4 47.1(2) 2_756 2_756
O5 U1 C10 155.1(3) . 2_756
O5 U1 C10 24.9(3) . .
O5 U1 C10 155.1(3) 2_756 .
O5 U1 C10 24.9(3) 2_756 2_756
O4 U1 O4 180.0 . 2_756
O4 U1 C10 156.8(2) 2_756 .
O4 U1 C10 23.2(2) . .
O4 U1 C10 23.2(2) 2_756 2_756
O4 U1 C10 156.8(2) . 2_756
C10 U1 C10 180.0 . 2_756
O2 U1 O2 180.0 . 2_756
O2 U1 O6 89.39(19) . .
O2 U1 O6 89.39(19) 2_756 2_756
O2 U1 O6 90.61(19) . 2_756
O2 U1 O6 90.61(19) 2_756 .
O6 U1 O5 113.4(2) . .
O6 U1 O5 66.6(2) . 2_756
O6 U1 O5 66.6(2) 2_756 .
O6 U1 O5 113.4(2) 2_756 2_756
O6 U1 O4 66.94(18) . .
O6 U1 O4 113.06(18) . 2_756
O6 U1 O4 113.06(18) 2_756 .
O6 U1 O4 66.94(18) 2_756 2_756
O6 U1 C10 89.9(2) . 2_756
O6 U1 C10 89.9(2) 2_756 .
O6 U1 C10 90.1(2) . .
O6 U1 C10 90.1(2) 2_756 2_756
O6 U1 O6 180.0 2_756 .
C4 N1 C7 119.4(3) . .
C5 N1 C4 122.0(3) . .
C5 N1 C7 118.6(3) . .
O7 C1 C2 119.2(4) . .
O7 C1 O6 126.2(4) . .
O6 C1 C2 114.1(4) . .
O20 Cl1 O23 112.4(5) . .
O22 Cl1 O20 109.1(9) . .
O22 Cl1 O23 116.5(9) . .
O22 Cl1 O21 107.5(11) . .
O21 Cl1 O20 101.9(8) . .
O21 Cl1 O23 108.3(4) . .
C20 N3 C19 122.9(3) . .
C20 N3 C34 112.1(3) . .
C34 N3 C19 123.2(3) . .
C4 C3 H3 120.3 . .
C4 C3 C2 119.4(4) . .
C2 C3 H3 120.3 . .
C20 N4 C21 122.7(3) . .
C20 N4 C33 112.5(3) . .
C33 N4 C21 123.7(3) . .
N1 C4 C3 119.8(4) . .
N1 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C35 N5 C25 122.4(3) . 2_666
C35 N5 C34 112.8(3) . .
C34 N5 C25 124.3(3) . 2_666
C10 O5 U1 95.5(7) . .
C10 O4 U1 96.6(7) . .
O5 C10 U1 59.6(6) . .
O5 C10 C11 124.9(8) . .
O4 C10 U1 60.3(6) . .
O4 C10 O5 116.1(11) . .
O4 C10 C11 118.8(9) . .
C11 C10 U1 164.3(7) . .
C10' O2 U1 126.5(6) . .
O2 C10' C11 107.5(8) . .
O3 C10' O2 125.9(8) . .
O3 C10' C11 126.4(7) . .
N1 C5 H5 120.1 . .
N1 C5 C6 119.8(4) . .
C6 C5 H5 120.1 . .
C35 N6 C33 112.7(3) . .
C35 N6 C56 122.7(3) . .
C56 N6 C33 124.0(3) . .
C5 C6 H6 120.2 . .
C5 C6 C2 119.5(4) . .
C2 C6 H6 120.2 . .
C21 N7 C31 124.5(3) . .
C22 N7 C21 122.7(3) . .
C22 N7 C31 112.6(3) . .
N1 C7 H7A 109.4 . .
N1 C7 H7B 109.4 . .
N1 C7 C8 111.3(3) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C22 N8 C23 121.2(3) . .
C22 N8 C30 111.3(3) . .
C23 N8 C30 122.7(3) . .
C7 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
C7 C8 C9 110.2(3) . .
H8A C8 H8B 108.1 . .
C9 C8 H8A 109.6 . .
C9 C8 H8B 109.6 . .
C32 N9 C31 111.8(3) . .
C32 N9 C56 122.6(3) . .
C56 N9 C31 122.9(3) . .
C8 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
C9 C9 C8 112.3(4) 2_666 .
C9 C9 H9A 109.2 2_666 .
C9 C9 H9B 109.2 2_666 .
H9A C9 H9B 107.9 . .
C29 N10 C30 124.1(3) . .
C32 N10 C29 122.3(3) . .
C32 N10 C30 112.7(3) . .
C24 N11 C23 122.4(3) . .
C24 N11 C27 112.7(3) . .
C27 N11 C23 123.4(3) . .
C12 C11 C10 139.6(7) . .
C12 C11 C10' 104.9(6) . .
C15 C11 C10 101.7(7) . .
C15 C11 C10' 136.4(6) . .
C15 C11 C12 118.6(4) . .
C24 N12 C25 123.2(4) . .
C24 N12 C26 112.7(3) . .
C26 N12 C25 123.0(4) . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.8(5) . .
C13 C12 H12 120.1 . .
C28 N13 C27 112.1(3) . .
C28 N13 C29 121.5(3) . .
C29 N13 C27 123.7(3) . .
C12 C13 H13 119.6 . .
N2 C13 C12 120.9(5) . .
N2 C13 H13 119.6 . .
C19 N14 C26 123.0(3) 2_666 .
C28 N14 C19 122.6(3) . 2_666
C28 N14 C26 112.5(3) . .
C15 C14 H14 120.7 . .
N2 C14 H14 120.7 . .
N2 C14 C15 118.6(5) . .
C37 N15 C38 122.3(3) . .
C36 N15 C38 111.8(3) . .
C36 N15 C37 121.4(3) . .
C11 C15 C14 120.9(5) . .
C11 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C18 C18 H18A 109.0 2_657 .
C18 C18 H18B 109.0 2_657 .
C18 C18 C17 112.7(3) 2_657 .
H18A C18 H18B 107.8 . .
C17 C18 H18A 109.0 . .
C17 C18 H18B 109.0 . .
C43 N18 C39 124.1(3) . .
C41 N18 C43 122.7(3) . .
C41 N18 C39 112.1(4) . .
C41 N17 C40 122.7(3) . .
C41 N17 C38 112.6(3) . .
C40 N17 C38 124.5(3) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C16 C17 C18 110.8(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C39 N16 C42 123.0(3) . .
C36 N16 C42 123.0(3) . .
C36 N16 C39 111.9(3) . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N2 C16 C17 113.7(3) . .
N2 C16 H16A 108.8 . .
N2 C16 H16B 108.8 . .
C44 N19 C45 112.4(3) . .
C44 N19 C42 123.0(3) . .
C42 N19 C45 124.1(3) . .
N3 C19 H19A 109.0 . .
N3 C19 H19B 109.0 . .
N14 C19 N3 113.0(3) 2_666 .
N14 C19 H19A 109.0 2_666 .
N14 C19 H19B 109.0 2_666 .
H19A C19 H19B 107.8 . .
N3 C20 N4 108.4(3) . .
O16 C20 N3 125.8(3) . .
O16 C20 N4 125.7(3) . .
C48 N20 C46 123.1(3) . .
C44 N20 C48 121.8(3) . .
C44 N20 C46 112.0(3) . .
N4 C21 H21A 109.0 . .
N4 C21 H21B 109.0 . .
N7 C21 N4 113.0(3) . .
N7 C21 H21A 109.0 . .
N7 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C47 N21 C45 111.1(3) . .
C47 N21 C43 121.3(3) . .
C43 N21 C45 120.7(4) . .
N7 C22 N8 108.3(3) . .
O15 C22 N7 125.7(3) . .
O15 C22 N8 126.0(3) . .
C49 N22 C46 123.4(3) . .
C47 N22 C49 123.6(4) . .
C47 N22 C46 112.7(4) . .
N12 C24 N11 107.7(3) . .
O14 C24 N11 126.1(4) . .
O14 C24 N12 126.2(4) . .
C52 N24 C40 123.6(3) . 2_657
C50 N24 C52 112.0(3) . .
C50 N24 C40 121.2(3) . 2_657
N8 C23 H23A 109.0 . .
N8 C23 H23B 109.0 . .
N11 C23 N8 113.1(3) . .
N11 C23 H23A 109.0 . .
N11 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C51 N23 C48 123.5(3) . .
C50 N23 C51 112.9(3) . .
C50 N23 C48 123.4(3) . .
N5 C25 H25A 108.8 2_666 .
N5 C25 H25B 108.8 2_666 .
N12 C25 N5 113.6(3) . 2_666
N12 C25 H25A 108.8 . .
N12 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C53 N25 C51 112.3(4) . .
C53 N25 C49 122.3(3) . .
C49 N25 C51 124.0(3) . .
N11 C27 N13 115.0(3) . .
N11 C27 H27 111.6 . .
N11 C27 C26 103.2(3) . .
N13 C27 H27 111.6 . .
N13 C27 C26 103.3(3) . .
C26 C27 H27 111.6 . .
N12 C26 N14 114.9(3) . .
N12 C26 C27 103.4(3) . .
N12 C26 H26 111.7 . .
N14 C26 C27 102.9(3) . .
N14 C26 H26 111.7 . .
C27 C26 H26 111.7 . .
C53 N26 C52 113.7(4) . .
C53 N26 C37 122.8(3) . 2_657
C52 N26 C37 123.4(4) . 2_657
N14 C28 N13 108.6(3) . .
O17 C28 N13 125.7(3) . .
O17 C28 N14 125.7(3) . .
N10 C29 N13 113.3(3) . .
N10 C29 H29A 108.9 . .
N10 C29 H29B 108.9 . .
N13 C29 H29A 108.9 . .
N13 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C3 C2 C1 119.5(4) . .
C6 C2 C1 121.1(4) . .
C6 C2 C3 119.4(3) . .
C13 N2 C14 121.2(4) . .
C13 N2 C16 118.4(3) . .
C14 N2 C16 120.4(3) . .
C1 O6 U1 141.7(4) . .
N4 C33 H33 111.3 . .
N4 C33 C34 103.0(3) . .
N6 C33 N4 116.0(3) . .
N6 C33 H33 111.3 . .
N6 C33 C34 103.2(3) . .
C34 C33 H33 111.3 . .
N9 C32 N10 107.7(3) . .
O18 C32 N9 126.5(4) . .
O18 C32 N10 125.8(3) . .
N7 C31 N9 115.5(3) . .
N7 C31 H31 111.4 . .
N7 C31 C30 103.2(3) . .
N9 C31 H31 111.4 . .
N9 C31 C30 103.1(3) . .
C30 C31 H31 111.4 . .
N8 C30 C31 103.5(3) . .
N8 C30 H30 111.3 . .
N10 C30 N8 115.3(3) . .
N10 C30 C31 103.4(3) . .
N10 C30 H30 111.3 . .
C31 C30 H30 111.3 . .
O10 C53 N25 126.3(4) . .
O10 C53 N26 126.1(4) . .
N26 C53 N25 107.6(3) . .
N24 C52 H52 111.8 . .
N24 C52 C51 103.3(3) . .
N26 C52 N24 114.9(3) . .
N26 C52 H52 111.8 . .
N26 C52 C51 102.5(3) . .
C51 C52 H52 111.8 . .
N23 C51 N25 115.2(3) . .
N23 C51 C52 103.1(3) . .
N23 C51 H51 111.4 . .
N25 C51 C52 103.7(3) . .
N25 C51 H51 111.4 . .
C52 C51 H51 111.4 . .
O13 C50 N24 125.8(4) . .
O13 C50 N23 125.8(3) . .
N23 C50 N24 108.4(3) . .
N22 C49 N25 114.1(3) . .
N22 C49 H49A 108.7 . .
N22 C49 H49B 108.7 . .
N25 C49 H49A 108.7 . .
N25 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
N20 C48 H48A 108.9 . .
N20 C48 H48B 108.9 . .
N23 C48 N20 113.6(3) . .
N23 C48 H48A 108.9 . .
N23 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
O9 C47 N21 125.9(4) . .
O9 C47 N22 126.4(4) . .
N22 C47 N21 107.7(3) . .
N20 C46 H46 111.5 . .
N20 C46 C45 103.1(3) . .
N22 C46 N20 115.1(3) . .
N22 C46 H46 111.5 . .
N22 C46 C45 103.3(3) . .
C45 C46 H46 111.5 . .
N19 C45 N21 115.0(3) . .
N19 C45 C46 103.4(3) . .
N19 C45 H45 111.5 . .
N21 C45 C46 103.5(3) . .
N21 C45 H45 111.5 . .
C46 C45 H45 111.5 . .
O12 C44 N19 125.6(4) . .
O12 C44 N20 126.2(4) . .
N20 C44 N19 108.2(3) . .
N18 C43 H43A 108.8 . .
N18 C43 H43B 108.8 . .
N21 C43 N18 113.8(3) . .
N21 C43 H43A 108.8 . .
N21 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
N16 C42 H42A 108.9 . .
N16 C42 H42B 108.9 . .
N19 C42 N16 113.6(3) . .
N19 C42 H42A 108.9 . .
N19 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
O8 C41 N18 125.8(4) . .
O8 C41 N17 125.8(4) . .
N18 C41 N17 108.3(3) . .
N17 C40 N24 113.8(3) . 2_657
N17 C40 H40A 108.8 . .
N17 C40 H40B 108.8 . .
N24 C40 H40A 108.8 2_657 .
N24 C40 H40B 108.8 2_657 .
H40A C40 H40B 107.7 . .
N18 C39 H39 111.5 . .
N18 C39 C38 103.6(3) . .
N16 C39 N18 114.9(3) . .
N16 C39 H39 111.5 . .
N16 C39 C38 103.3(3) . .
C38 C39 H39 111.5 . .
N15 C38 C39 103.4(3) . .
N15 C38 H38 111.5 . .
N17 C38 N15 115.2(3) . .
N17 C38 C39 103.1(3) . .
N17 C38 H38 111.5 . .
C39 C38 H38 111.5 . .
N15 C37 N26 113.5(3) . 2_657
N15 C37 H37A 108.9 . .
N15 C37 H37B 108.9 . .
N26 C37 H37A 108.9 2_657 .
N26 C37 H37B 108.9 2_657 .
H37A C37 H37B 107.7 . .
O11 C36 N15 126.0(4) . .
O11 C36 N16 125.3(4) . .
N15 C36 N16 108.8(3) . .
N5 C35 N6 107.7(3) . .
O19 C35 N5 126.6(4) . .
O19 C35 N6 125.7(4) . .
N3 C34 C33 103.1(3) . .
N3 C34 H34 111.3 . .
N5 C34 N3 115.8(3) . .
N5 C34 C33 103.2(3) . .
N5 C34 H34 111.3 . .
C33 C34 H34 111.3 . .
N6 C56 N9 113.4(3) . .
N6 C56 H56A 108.9 . .
N6 C56 H56B 108.9 . .
N9 C56 H56A 108.9 . .
N9 C56 H56B 108.9 . .
H56A C56 H56B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.738(4) .
U1 O1 1.738(4) 2_756
U1 O5 2.620(8) 2_756
U1 O5 2.620(8) .
U1 O4 2.641(6) .
U1 O4 2.642(6) 2_756
U1 C10 3.022(11) 2_756
U1 C10 3.022(11) .
U1 O2 2.229(7) 2_756
U1 O2 2.229(7) .
U1 O6 2.264(4) 2_756
U1 O6 2.264(4) .
N1 C4 1.346(5) .
N1 C5 1.343(5) .
N1 C7 1.489(4) .
C1 O7 1.198(6) .
C1 C2 1.513(5) .
C1 O6 1.301(7) .
Cl1 O20 1.404(8) .
Cl1 O23 1.423(7) .
Cl1 O22 1.290(10) .
Cl1 O21 1.379(7) .
N3 C19 1.453(4) .
N3 C20 1.361(5) .
N3 C34 1.452(4) .
C3 H3 0.9500 .
C3 C4 1.371(5) .
C3 C2 1.389(5) .
N4 C20 1.362(5) .
N4 C21 1.449(4) .
N4 C33 1.446(4) .
C4 H4 0.9500 .
N5 C25 1.451(5) 2_666
N5 C35 1.370(5) .
N5 C34 1.445(5) .
O5 C10 1.277(14) .
O4 C10 1.197(11) .
C10 C11 1.530(12) .
O2 C10' 1.257(11) .
O3 C10' 1.228(13) .
C10' C11 1.606(9) .
C5 H5 0.9500 .
C5 C6 1.375(5) .
N6 C33 1.444(4) .
N6 C35 1.372(5) .
N6 C56 1.442(5) .
C6 H6 0.9500 .
C6 C2 1.381(6) .
N7 C21 1.438(4) .
N7 C22 1.370(5) .
N7 C31 1.446(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.517(5) .
N8 C22 1.372(5) .
N8 C23 1.456(5) .
N8 C30 1.461(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.521(5) .
N9 C32 1.372(5) .
N9 C31 1.456(5) .
N9 C56 1.449(5) .
C9 C9 1.515(7) 2_666
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N10 C29 1.440(5) .
N10 C32 1.374(5) .
N10 C30 1.440(5) .
N11 C24 1.377(5) .
N11 C23 1.447(5) .
N11 C27 1.442(5) .
C11 C12 1.365(10) .
C11 C15 1.357(9) .
N12 C24 1.375(5) .
N12 C25 1.448(5) .
N12 C26 1.441(5) .
C12 H12 0.9500 .
C12 C13 1.371(6) .
O11 C36 1.224(5) .
N13 C27 1.450(5) .
N13 C28 1.364(5) .
N13 C29 1.447(5) .
C13 H13 0.9500 .
C13 N2 1.330(5) .
O12 C44 1.218(4) .
N14 C19 1.441(4) 2_666
N14 C26 1.448(5) .
N14 C28 1.363(4) .
C14 H14 0.9500 .
C14 C15 1.396(7) .
C14 N2 1.338(5) .
O13 C50 1.221(4) .
N15 C38 1.452(5) .
N15 C37 1.447(6) .
N15 C36 1.360(5) .
C15 H15 0.9500 .
O8 C41 1.218(5) .
C18 C18 1.523(6) 2_657
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C17 1.530(4) .
O14 C24 1.215(5) .
N18 C43 1.447(6) .
N18 C41 1.372(5) .
N18 C39 1.450(6) .
O10 C53 1.213(5) .
N17 C41 1.374(6) .
N17 C40 1.440(5) .
N17 C38 1.447(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C16 1.514(5) .
O9 C47 1.213(5) .
N16 C42 1.450(5) .
N16 C39 1.448(4) .
N16 C36 1.374(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 N2 1.494(4) .
O15 C22 1.220(4) .
N19 C45 1.445(5) .
N19 C44 1.369(5) .
N19 C42 1.437(6) .
C19 N14 1.441(4) 2_666
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O16 1.226(4) .
N20 C48 1.443(5) .
N20 C46 1.452(4) .
N20 C44 1.366(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N21 C47 1.384(6) .
N21 C45 1.455(5) .
N21 C43 1.447(6) .
O17 C28 1.224(5) .
O18 C32 1.222(5) .
N22 C49 1.442(6) .
N22 C47 1.369(5) .
N22 C46 1.444(5) .
N24 C52 1.450(5) .
N24 C50 1.368(5) .
N24 C40 1.451(5) 2_657
O19 C35 1.213(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
N23 C51 1.440(5) .
N23 C50 1.364(5) .
N23 C48 1.442(5) .
C25 N5 1.451(5) 2_666
C25 H25A 0.9900 .
C25 H25B 0.9900 .
N25 C53 1.372(5) .
N25 C51 1.456(5) .
N25 C49 1.442(6) .
C27 H27 1.0000 .
C27 C26 1.559(5) .
C26 H26 1.0000 .
N26 C53 1.371(6) .
N26 C52 1.445(5) .
N26 C37 1.451(6) 2_657
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C33 H33 1.0000 .
C33 C34 1.553(5) .
C31 H31 1.0000 .
C31 C30 1.548(5) .
C30 H30 1.0000 .
C52 H52 1.0000 .
C52 C51 1.555(6) .
C51 H51 1.0000 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C46 H46 1.0000 .
C46 C45 1.546(6) .
C45 H45 1.0000 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C40 N24 1.451(5) 2_657
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C39 H39 1.0000 .
C39 C38 1.551(6) .
C38 H38 1.0000 .
C37 N26 1.451(6) 2_657
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C34 H34 1.0000 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 0.500 1.000 414 108 ' '
2 0.121 0.095 0.243 12 7 ' '
3 0.433 0.931 0.548 7 3 ' '
4 0.567 0.069 0.452 7 3 ' '
5 0.879 0.905 0.757 12 7 ' '
