#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/46/1554608.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_1554608
loop_
_publ_author_name
'Zegke, Markus'
'Zhang, Xiaobin'
'Pidchenko, Ivan'
'Hlina, Johann A.'
'Lord, Rianne M.'
'Purkis, Jamie'
'Nichol, Gary S.'
'Magnani, Nicola'
'Schreckenbach, Georg'
'Vitova, Tonya'
'Love, Jason B.'
'Arnold, Polly L.'
_publ_section_title
;
 Differential uranyl(v) oxo-group bonding between the uranium and metal
 cations from groups 1, 2, 4, and 12; a high energy resolution X-ray
 absorption, computational, and synthetic study
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              9740
_journal_paper_doi               10.1039/C8SC05717F
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C87 H87 Cl Mg N17 O2 U'
_chemical_formula_weight         1701.03
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-07 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.183(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   24.852(5)
_cell_length_b                   23.010(5)
_cell_length_c                   28.754(5)
_cell_measurement_reflns_used    59332
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.6780
_cell_measurement_theta_min      3.7700
_cell_volume                     16073(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    MERCURY
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            165331
_diffrn_reflns_theta_full        76.31
_diffrn_reflns_theta_max         76.31
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    6.532
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6920
_exptl_crystal_size_max          0.1720
_exptl_crystal_size_mid          0.0393
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         16761
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²+59.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                14608
_reflns_number_total             16761
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8sc05717f2.cif
_cod_data_source_block           po4006_refinalized
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C175 H175 Cl2 Mg2 N33 O4 U2'
_cod_original_formula_weight         3400.06
_cod_original_formula_units_Z            4
_cod_original_cell_volume        16072(6)
_cod_database_code               1554608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.91838(12) 0.02371(13) 0.28077(12) 0.0256(6) Uani 1 1 d .
C2 C 0.86620(13) 0.03650(15) 0.25252(13) 0.0319(7) Uani 1 1 d .
H2 H 0.8339 0.0460 0.2637 0.038 Uiso 1 1 calc R
C3 C 0.87074(13) 0.03253(16) 0.20525(13) 0.0342(7) Uani 1 1 d .
H3 H 0.8424 0.0387 0.1778 0.041 Uiso 1 1 calc R
C4 C 0.92595(13) 0.01741(14) 0.20637(12) 0.0282(6) Uani 1 1 d .
C5 C 0.95390(13) 0.01337(14) 0.16853(12) 0.0291(7) Uani 1 1 d .
H5 H 0.9337 0.0163 0.1367 0.035 Uiso 1 1 calc R
C6 C 1.03113(13) 0.00146(14) 0.13615(12) 0.0267(6) Uani 1 1 d .
C7 C 1.01186(14) -0.03805(15) 0.09993(12) 0.0311(7) Uani 1 1 d .
H7 H 0.9815 -0.0623 0.1021 0.037 Uiso 1 1 calc R
C8 C 1.03604(15) -0.04296(16) 0.06051(13) 0.0341(7) Uani 1 1 d .
C9 C 1.01541(18) -0.08774(18) 0.02289(14) 0.0438(9) Uani 1 1 d .
H9A H 1.0367 -0.0852 -0.0021 0.066 Uiso 1 1 calc R
H9B H 0.9764 -0.0806 0.0091 0.066 Uiso 1 1 calc R
H9C H 1.0197 -0.1266 0.0372 0.066 Uiso 1 1 calc R
C10 C 1.08086(15) -0.00727(17) 0.05779(13) 0.0348(7) Uani 1 1 d .
C11 C 1.10739(19) -0.0110(2) 0.01512(16) 0.0498(10) Uani 1 1 d .
H11A H 1.0887 -0.0408 -0.0068 0.075 Uiso 1 1 calc R
H11B H 1.1463 -0.0214 0.0257 0.075 Uiso 1 1 calc R
H11C H 1.1044 0.0267 -0.0011 0.075 Uiso 1 1 calc R
C12 C 1.10021(14) 0.03209(15) 0.09407(12) 0.0312(7) Uani 1 1 d .
H12 H 1.1307 0.0561 0.0920 0.037 Uiso 1 1 calc R
C13 C 1.07612(13) 0.03737(14) 0.13359(11) 0.0262(6) Uani 1 1 d .
C14 C 1.12071(12) 0.12164(14) 0.16732(12) 0.0267(6) Uani 1 1 d .
H14 H 1.1254 0.1330 0.1367 0.032 Uiso 1 1 calc R
C15 C 1.14199(12) 0.15724(14) 0.20800(12) 0.0251(6) Uani 1 1 d .
C16 C 1.16994(13) 0.20985(14) 0.21224(12) 0.0285(6) Uani 1 1 d .
H16 H 1.1794 0.2315 0.1870 0.034 Uiso 1 1 calc R
C17 C 1.18167(13) 0.22529(14) 0.26061(12) 0.0280(6) Uani 1 1 d .
H17 H 1.2007 0.2592 0.2740 0.034 Uiso 1 1 calc R
C18 C 1.16056(12) 0.18215(13) 0.28545(12) 0.0245(6) Uani 1 1 d .
C19 C 1.16411(12) 0.17461(13) 0.33824(12) 0.0255(6) Uani 1 1 d .
C20 C 1.18587(14) 0.23062(14) 0.36458(13) 0.0320(7) Uani 1 1 d .
H20A H 1.1603 0.2626 0.3536 0.048 Uiso 1 1 calc R
H20B H 1.2221 0.2400 0.3581 0.048 Uiso 1 1 calc R
H20C H 1.1892 0.2251 0.3989 0.048 Uiso 1 1 calc R
C21 C 1.10680(13) 0.16098(15) 0.34872(12) 0.0290(6) Uani 1 1 d .
H21A H 1.0816 0.1931 0.3374 0.044 Uiso 1 1 calc R
H21B H 1.1101 0.1560 0.3831 0.044 Uiso 1 1 calc R
H21C H 1.0924 0.1251 0.3323 0.044 Uiso 1 1 calc R
C22 C 1.20375(12) 0.12546(13) 0.35556(11) 0.0225(6) Uani 1 1 d .
C23 C 1.25623(13) 0.12690(14) 0.38439(12) 0.0266(6) Uani 1 1 d .
H23 H 1.2748 0.1604 0.3989 0.032 Uiso 1 1 calc R
C24 C 1.27684(13) 0.06970(15) 0.38814(12) 0.0270(6) Uani 1 1 d .
H24 H 1.3118 0.0575 0.4057 0.032 Uiso 1 1 calc R
C25 C 1.23681(12) 0.03458(13) 0.36162(11) 0.0233(6) Uani 1 1 d .
C26 C 1.23623(12) -0.02731(13) 0.35493(11) 0.0244(6) Uani 1 1 d .
H26 H 1.2670 -0.0496 0.3705 0.029 Uiso 1 1 calc R
C27 C 1.19771(13) -0.11375(13) 0.32239(12) 0.0258(6) Uani 1 1 d .
C28 C 1.24599(13) -0.14405(14) 0.31988(12) 0.0290(7) Uani 1 1 d .
H28 H 1.2789 -0.1227 0.3205 0.035 Uiso 1 1 calc R
C29 C 1.24729(14) -0.20411(15) 0.31647(13) 0.0319(7) Uani 1 1 d .
C30 C 1.30059(16) -0.23484(17) 0.31491(17) 0.0434(9) Uani 1 1 d .
H30A H 1.2941 -0.2768 0.3124 0.065 Uiso 1 1 calc R
H30B H 1.3279 -0.2263 0.3441 0.065 Uiso 1 1 calc R
H30C H 1.3143 -0.2213 0.2873 0.065 Uiso 1 1 calc R
C31 C 1.19867(15) -0.23587(15) 0.31483(14) 0.0341(7) Uani 1 1 d .
C32 C 1.19881(18) -0.30131(16) 0.31292(18) 0.0466(10) Uani 1 1 d .
H32A H 1.2361 -0.3151 0.3128 0.070 Uiso 1 1 calc R
H32B H 1.1736 -0.3145 0.2839 0.070 Uiso 1 1 calc R
H32C H 1.1868 -0.3169 0.3408 0.070 Uiso 1 1 calc R
C33 C 1.15009(14) -0.20547(14) 0.31539(13) 0.0316(7) Uani 1 1 d .
H33 H 1.1169 -0.2267 0.3131 0.038 Uiso 1 1 calc R
C34 C 1.14870(13) -0.14516(14) 0.31917(12) 0.0267(6) Uani 1 1 d .
C35 C 1.06987(13) -0.13547(14) 0.34899(13) 0.0293(7) Uani 1 1 d .
H35 H 1.0803 -0.1712 0.3650 0.035 Uiso 1 1 calc R
C36 C 1.02115(13) -0.10698(14) 0.35551(12) 0.0281(6) Uani 1 1 d .
C37 C 0.98603(13) -0.12088(15) 0.38652(13) 0.0308(7) Uani 1 1 d .
H37 H 0.9875 -0.1545 0.4059 0.037 Uiso 1 1 calc R
C38 C 0.94883(13) -0.07509(15) 0.38293(12) 0.0294(7) Uani 1 1 d .
H38 H 0.9197 -0.0714 0.3995 0.035 Uiso 1 1 calc R
C39 C 0.96234(12) -0.03539(14) 0.35024(12) 0.0254(6) Uani 1 1 d .
C40 C 0.93614(12) 0.02270(13) 0.33434(12) 0.0255(6) Uani 1 1 d .
C41 C 0.97902(13) 0.07107(14) 0.35089(13) 0.0295(7) Uani 1 1 d .
H41A H 0.9905 0.0703 0.3857 0.044 Uiso 1 1 calc R
H41B H 0.9627 0.1090 0.3407 0.044 Uiso 1 1 calc R
H41C H 1.0111 0.0647 0.3368 0.044 Uiso 1 1 calc R
C42 C 0.88640(14) 0.03300(15) 0.35711(13) 0.0327(7) Uani 1 1 d .
H42A H 0.8984 0.0323 0.3918 0.049 Uiso 1 1 calc R
H42B H 0.8590 0.0024 0.3470 0.049 Uiso 1 1 calc R
H42C H 0.8700 0.0709 0.3470 0.049 Uiso 1 1 calc R
C43 C 1.11923(14) -0.09662(15) 0.18395(13) 0.0319(7) Uani 1 1 d .
H43 H 1.0868 -0.1196 0.1794 0.038 Uiso 1 1 calc R
C44 C 1.15637(16) -0.10770(16) 0.15550(14) 0.0379(8) Uani 1 1 d .
H44 H 1.1495 -0.1370 0.1317 0.045 Uiso 1 1 calc R
C45 C 1.20444(15) -0.07445(16) 0.16274(14) 0.0374(8) Uani 1 1 d .
H45 H 1.2313 -0.0812 0.1442 0.045 Uiso 1 1 calc R
C46 C 1.21240(14) -0.03186(15) 0.19698(13) 0.0331(7) Uani 1 1 d .
H46 H 1.2448 -0.0087 0.2025 0.040 Uiso 1 1 calc R
C47 C 1.17238(13) -0.02311(14) 0.22348(12) 0.0282(6) Uani 1 1 d .
H47 H 1.1777 0.0069 0.2467 0.034 Uiso 1 1 calc R
C48 C 0.83570(14) -0.12368(14) 0.19649(13) 0.0310(7) Uani 1 1 d .
H48 H 0.8362 -0.1246 0.1636 0.037 Uiso 1 1 calc R
C49 C 0.78629(14) -0.11341(14) 0.20977(14) 0.0344(7) Uani 1 1 d .
H49 H 0.7535 -0.1074 0.1865 0.041 Uiso 1 1 calc R
C50 C 0.78562(15) -0.11214(15) 0.25785(15) 0.0375(8) Uani 1 1 d .
H50 H 0.7521 -0.1062 0.2680 0.045 Uiso 1 1 calc R
C51 C 0.83422(15) -0.11960(16) 0.29074(15) 0.0378(8) Uani 1 1 d .
H51 H 0.8349 -0.1180 0.3239 0.045 Uiso 1 1 calc R
C52 C 0.88218(14) -0.12944(15) 0.27451(13) 0.0320(7) Uani 1 1 d .
H52 H 0.9157 -0.1342 0.2972 0.038 Uiso 1 1 calc R
C53 C 1.03355(17) -0.24968(18) 0.21978(17) 0.0460(10) Uani 1 1 d .
H53 H 1.0475 -0.2241 0.1993 0.055 Uiso 1 1 calc R
C54 C 1.05973(18) -0.30185(19) 0.23138(18) 0.0504(10) Uani 1 1 d .
H54 H 1.0912 -0.3119 0.2193 0.061 Uiso 1 1 calc R
C55 C 1.03954(16) -0.33922(17) 0.26088(17) 0.0478(10) Uani 1 1 d .
H55 H 1.0569 -0.3756 0.2694 0.057 Uiso 1 1 calc R
C56 C 0.99458(17) -0.3234(2) 0.27765(18) 0.0520(11) Uani 1 1 d .
H56 H 0.9799 -0.3488 0.2979 0.062 Uiso 1 1 calc R
C57 C 0.97019(15) -0.26946(18) 0.26473(15) 0.0408(8) Uani 1 1 d .
H57 H 0.9390 -0.2584 0.2769 0.049 Uiso 1 1 calc R
C58 C 0.0286(4) 0.7235(4) 0.4442(3) 0.102(2) Uani 1 1 d .
H58 H 0.0074 0.7436 0.4630 0.123 Uiso 1 1 calc R
C59 C 0.0105(3) 0.6732(3) 0.4227(3) 0.087(2) Uani 1 1 d .
H59 H -0.0247 0.6588 0.4248 0.105 Uiso 1 1 calc R
C60 C 0.0412(4) 0.6437(4) 0.3983(3) 0.105(3) Uani 1 1 d .
H60 H 0.0277 0.6081 0.3835 0.126 Uiso 1 1 calc R
C61 C 0.0903(5) 0.6630(6) 0.3944(4) 0.168(6) Uani 1 1 d .
H61 H 0.1131 0.6396 0.3793 0.202 Uiso 1 1 calc R
C62 C 0.1081(4) 0.7160(5) 0.4118(3) 0.136(4) Uani 1 1 d .
H62 H 0.1409 0.7322 0.4051 0.163 Uiso 1 1 calc R
N13 N 0.1142(2) 0.7850(2) 0.07196(18) 0.0743(13) Uani 1 1 d .
C64 C 0.0668(2) 0.7727(3) 0.0842(2) 0.0688(14) Uani 1 1 d .
H64 H 0.0470 0.8038 0.0945 0.083 Uiso 1 1 calc R
C65 C 0.0452(3) 0.7191(3) 0.0830(2) 0.0845(19) Uani 1 1 d .
H65 H 0.0113 0.7124 0.0924 0.101 Uiso 1 1 calc R
C66 C 0.0742(4) 0.6735(3) 0.0676(3) 0.114(3) Uani 1 1 d .
H66 H 0.0594 0.6352 0.0648 0.137 Uiso 1 1 calc R
C67 C 0.1238(4) 0.6845(3) 0.0567(3) 0.092(2) Uani 1 1 d .
H67 H 0.1451 0.6539 0.0476 0.111 Uiso 1 1 calc R
C68 C 0.7492(2) 0.8636(3) 0.0735(2) 0.0640(13) Uani 1 1 d .
H68 H 0.7307 0.8277 0.0749 0.077 Uiso 1 1 calc R
C69 C 0.7993(2) 0.8627(3) 0.0621(2) 0.0701(15) Uani 1 1 d .
H69 H 0.8155 0.8268 0.0561 0.084 Uiso 1 1 calc R
C70 C 0.7507(3) 0.9615(3) 0.0798(2) 0.0734(16) Uani 1 1 d .
H70 H 0.7332 0.9966 0.0860 0.088 Uiso 1 1 calc R
C71 C 0.8029(3) 0.9645(3) 0.0681(2) 0.0730(15) Uani 1 1 d .
H71 H 0.8209 1.0007 0.0666 0.088 Uiso 1 1 calc R
C72 C 0.8266(2) 0.9139(3) 0.0592(2) 0.0768(18) Uani 1 1 d .
H72 H 0.8616 0.9138 0.0510 0.092 Uiso 1 1 calc R
N15 N 0.8751(2) 0.7805(2) 0.92549(18) 0.0733(13) Uani 1 1 d .
C74 C 0.88066(18) 0.7241(2) 0.92003(16) 0.0500(10) Uani 1 1 d .
H74 H 0.8763 0.7096 0.8885 0.060 Uiso 1 1 calc R
C75 C 0.8920(2) 0.6858(2) 0.95590(18) 0.0561(11) Uani 1 1 d .
H75 H 0.8937 0.6453 0.9498 0.067 Uiso 1 1 calc R
C76 C 0.9012(3) 0.7065(3) 1.0018(2) 0.0740(16) Uani 1 1 d .
H76 H 0.9101 0.6807 1.0281 0.089 Uiso 1 1 calc R
C77 C 0.8971(2) 0.7654(3) 1.0088(2) 0.0793(19) Uani 1 1 d .
H77 H 0.9035 0.7812 1.0400 0.095 Uiso 1 1 calc R
C78 C 0.15997(17) 0.0564(2) 0.49430(15) 0.0476(10) Uani 1 1 d .
H78 H 0.1896 0.0798 0.5103 0.057 Uiso 1 1 calc R
C79 C 0.08255(17) 0.0049(2) 0.49569(15) 0.0518(11) Uani 1 1 d .
H79 H 0.0558 -0.0089 0.5123 0.062 Uiso 1 1 calc R
C80 C 0.07724(17) -0.0105(2) 0.44896(15) 0.0484(10) Uani 1 1 d .
H80 H 0.0476 -0.0344 0.4338 0.058 Uiso 1 1 calc R
C81 C 0.11525(18) 0.0091(2) 0.42417(15) 0.0487(10) Uani 1 1 d .
H81 H 0.1123 -0.0010 0.3917 0.058 Uiso 1 1 calc R
C82 C 0.15749(16) 0.04355(19) 0.44739(14) 0.0417(9) Uani 1 1 d .
H82 H 0.1844 0.0582 0.4313 0.050 Uiso 1 1 calc R
C83 C 0.2177(5) 0.6309(5) 0.5322(7) 0.165(6) Uani 1 1 d D
H83 H 0.1941 0.6322 0.5543 0.197 Uiso 1 1 calc R
C84 C 0.1945(10) 0.6310(10) 0.4838(8) 0.342(16) Uani 1 1 d U
H84 H 0.1556 0.6325 0.4736 0.410 Uiso 1 1 calc R
C85 C 0.2735(6) 0.6289(9) 0.5492(7) 0.286(13) Uani 1 1 d D
H85 H 0.2891 0.6263 0.5823 0.343 Uiso 1 1 calc R
C88 C 0.2500 0.7038(4) 0.0000 0.132(7) Uani 1 2 d SD
H88 H 0.2500 0.7451 0.0000 0.158 Uiso 1 2 calc SR
C87 C 0.2770(3) 0.6755(4) 0.0360(3) 0.134(5) Uani 1 1 d D
H87 H 0.2969 0.6968 0.0624 0.160 Uiso 1 1 calc R
C86 C 0.2786(4) 0.6171(4) 0.0382(3) 0.121(4) Uani 1 1 d D
H86 H 0.2988 0.5973 0.0653 0.145 Uiso 1 1 calc R
N17 N 0.2500 0.5875(5) 0.0000 0.162(6) Uani 1 2 d SD
N1 N 0.95483(10) 0.01223(11) 0.25259(10) 0.0241(5) Uani 1 1 d .
N2 N 1.00695(11) 0.00563(12) 0.17660(10) 0.0271(5) Uani 1 1 d .
N3 N 1.09526(10) 0.07428(12) 0.17260(10) 0.0255(5) Uani 1 1 d .
N4 N 1.13684(10) 0.14137(11) 0.25298(9) 0.0232(5) Uani 1 1 d .
H4 H 1.1206 0.1095 0.2599 0.028 Uiso 1 1 calc R
N5 N 1.19274(10) 0.06923(11) 0.34193(9) 0.0227(5) Uani 1 1 d .
H5A H 1.1621 0.0569 0.3233 0.027 Uiso 1 1 calc R
N6 N 1.19554(10) -0.05314(11) 0.32860(10) 0.0247(5) Uani 1 1 d .
N7 N 1.10019(11) -0.11399(12) 0.32192(10) 0.0279(6) Uani 1 1 d .
N8 N 1.00642(10) -0.05460(11) 0.33327(10) 0.0251(5) Uani 1 1 d .
N9 N 1.12628(11) -0.05547(12) 0.21749(10) 0.0279(5) Uani 1 1 d .
N10 N 0.88320(11) -0.13243(12) 0.22834(10) 0.0278(6) Uani 1 1 d .
N11 N 0.98881(12) -0.23312(12) 0.23615(12) 0.0331(6) Uani 1 1 d .
N12 N 0.0787(4) 0.7455(3) 0.4388(3) 0.127(3) Uani 1 1 d .
C63 C 0.1423(3) 0.7408(3) 0.0590(2) 0.0803(17) Uani 1 1 d .
H63 H 0.1768 0.7485 0.0509 0.096 Uiso 1 1 calc R
N14 N 0.72500(19) 0.9114(2) 0.0825(2) 0.0744(13) Uani 1 1 d .
C73 C 0.8838(3) 0.8003(3) 0.9698(2) 0.0778(17) Uani 1 1 d .
H73 H 0.8806 0.8409 0.9745 0.093 Uiso 1 1 calc R
N16 N 0.12328(16) 0.0380(2) 0.51896(13) 0.0568(11) Uani 1 1 d .
O1 O 1.08619(8) 0.03393(9) 0.28791(8) 0.0245(4) Uani 1 1 d .
O2 O 1.01398(9) -0.10152(10) 0.23350(8) 0.0279(4) Uani 1 1 d .
Cl1 Cl 0.93985(4) -0.16958(4) 0.12718(3) 0.03967(19) Uani 1 1 d .
U1 U 1.048030(4) -0.032715(4) 0.263132(3) 0.02048(4) Uani 1 1 d .
Mg1 Mg 0.95617(4) -0.15358(5) 0.20720(4) 0.0275(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
N1 C1 C2 110.1(3) . .
N1 C1 C40 121.1(3) . .
C2 C1 C40 128.8(3) . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 105.9(3) . .
C2 C3 H3 127.1 . .
C4 C3 H3 127.1 . .
N1 C4 C3 110.5(3) . .
N1 C4 C5 119.8(3) . .
C3 C4 C5 129.3(3) . .
N2 C5 C4 121.1(3) . .
N2 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C13 119.9(3) . .
C7 C6 N2 121.3(3) . .
C13 C6 N2 118.8(3) . .
C6 C7 C8 121.5(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C10 118.8(3) . .
C7 C8 C9 120.0(3) . .
C10 C8 C9 121.1(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C8 119.6(3) . .
C12 C10 C11 120.4(3) . .
C8 C10 C11 120.0(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 C13 121.9(3) . .
C10 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C6 118.3(3) . .
C12 C13 N3 124.8(3) . .
C6 C13 N3 116.9(3) . .
N3 C14 C15 119.6(3) . .
N3 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N4 C15 C16 107.0(3) . .
N4 C15 C14 121.6(3) . .
C16 C15 C14 131.4(3) . .
C15 C16 C17 107.6(3) . .
C15 C16 H16 126.2 . .
C17 C16 H16 126.2 . .
C18 C17 C16 107.8(3) . .
C18 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
N4 C18 C17 107.1(3) . .
N4 C18 C19 122.2(3) . .
C17 C18 C19 130.6(3) . .
C18 C19 C22 108.2(2) . .
C18 C19 C20 109.8(3) . .
C22 C19 C20 109.2(3) . .
C18 C19 C21 110.9(3) . .
C22 C19 C21 110.3(3) . .
C20 C19 C21 108.5(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 C23 107.5(3) . .
N5 C22 C19 122.5(3) . .
C23 C22 C19 129.9(3) . .
C22 C23 C24 107.7(3) . .
C22 C23 H23 126.2 . .
C24 C23 H23 126.2 . .
C25 C24 C23 107.3(3) . .
C25 C24 H24 126.4 . .
C23 C24 H24 126.4 . .
N5 C25 C24 107.8(3) . .
N5 C25 C26 122.3(3) . .
C24 C25 C26 129.8(3) . .
N6 C26 C25 121.7(3) . .
N6 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C28 C27 C34 118.7(3) . .
C28 C27 N6 123.7(3) . .
C34 C27 N6 117.6(3) . .
C29 C28 C27 122.1(3) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C29 C31 119.2(3) . .
C28 C29 C30 120.2(3) . .
C31 C29 C30 120.6(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C31 C29 118.6(3) . .
C33 C31 C32 120.6(3) . .
C29 C31 C32 120.8(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C31 122.3(3) . .
C34 C33 H33 118.8 . .
C31 C33 H33 118.8 . .
C33 C34 C27 118.9(3) . .
C33 C34 N7 122.9(3) . .
C27 C34 N7 118.2(3) . .
N7 C35 C36 121.6(3) . .
N7 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
N8 C36 C37 110.7(3) . .
N8 C36 C35 119.5(3) . .
C37 C36 C35 129.5(3) . .
C38 C37 C36 105.8(3) . .
C38 C37 H37 127.1 . .
C36 C37 H37 127.1 . .
C37 C38 C39 107.1(3) . .
C37 C38 H38 126.5 . .
C39 C38 H38 126.5 . .
N8 C39 C38 110.7(3) . .
N8 C39 C40 120.3(3) . .
C38 C39 C40 129.0(3) . .
C1 C40 C39 109.6(3) . .
C1 C40 C42 110.2(3) . .
C39 C40 C42 110.0(3) . .
C1 C40 C41 109.7(3) . .
C39 C40 C41 108.6(3) . .
C42 C40 C41 108.8(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N9 C43 C44 123.8(3) . .
N9 C43 H43 118.1 . .
C44 C43 H43 118.1 . .
C43 C44 C45 117.9(4) . .
C43 C44 H44 121.0 . .
C45 C44 H44 121.0 . .
C46 C45 C44 119.1(3) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C45 C46 C47 119.0(3) . .
C45 C46 H46 120.5 . .
C47 C46 H46 120.5 . .
N9 C47 C46 122.5(3) . .
N9 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
N10 C48 C49 122.7(3) . .
N10 C48 H48 118.7 . .
C49 C48 H48 118.7 . .
C48 C49 C50 118.5(3) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
C51 C50 C49 119.2(3) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C50 C51 C52 118.7(4) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
N10 C52 C51 122.7(3) . .
N10 C52 H52 118.6 . .
C51 C52 H52 118.6 . .
N11 C53 C54 123.0(4) . .
N11 C53 H53 118.5 . .
C54 C53 H53 118.5 . .
C53 C54 C55 118.7(4) . .
C53 C54 H54 120.6 . .
C55 C54 H54 120.6 . .
C56 C55 C54 119.2(4) . .
C56 C55 H55 120.4 . .
C54 C55 H55 120.4 . .
C55 C56 C57 119.1(4) . .
C55 C56 H56 120.4 . .
C57 C56 H56 120.4 . .
N11 C57 C56 122.6(4) . .
N11 C57 H57 118.7 . .
C56 C57 H57 118.7 . .
C59 C58 N12 119.0(9) . .
C59 C58 H58 120.5 . .
N12 C58 H58 120.5 . .
C60 C59 C58 120.6(8) . .
C60 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
C61 C60 C59 121.1(8) . .
C61 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C60 C61 C62 120.2(10) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
N12 C62 C61 119.2(8) . .
N12 C62 H62 120.4 . .
C61 C62 H62 120.4 . .
C64 N13 C63 117.3(6) . .
N13 C64 C65 124.2(6) . .
N13 C64 H64 117.9 . .
C65 C64 H64 117.9 . .
C64 C65 C66 117.8(7) . .
C64 C65 H65 121.1 . .
C66 C65 H65 121.1 . .
C67 C66 C65 119.1(7) . .
C67 C66 H66 120.4 . .
C65 C66 H66 120.4 . .
C66 C67 C63 118.5(7) . .
C66 C67 H67 120.7 . .
C63 C67 H67 120.7 . .
N14 C68 C69 123.2(6) . .
N14 C68 H68 118.4 . .
C69 C68 H68 118.4 . .
C68 C69 C72 119.5(6) . .
C68 C69 H69 120.2 . .
C72 C69 H69 120.2 . .
N14 C70 C71 122.3(5) . .
N14 C70 H70 118.9 . .
C71 C70 H70 118.9 . .
C72 C71 C70 117.4(6) . .
C72 C71 H71 121.3 . .
C70 C71 H71 121.3 . .
C71 C72 C69 119.3(5) . .
C71 C72 H72 120.3 . .
C69 C72 H72 120.3 . .
C74 N15 C73 116.9(5) . .
N15 C74 C75 124.5(5) . .
N15 C74 H74 117.7 . .
C75 C74 H74 117.7 . .
C74 C75 C76 118.4(5) . .
C74 C75 H75 120.8 . .
C76 C75 H75 120.8 . .
C77 C76 C75 118.6(6) . .
C77 C76 H76 120.7 . .
C75 C76 H76 120.7 . .
C73 C77 C76 118.2(5) . .
C73 C77 H77 120.9 . .
C76 C77 H77 120.9 . .
N16 C78 C82 124.1(4) . .
N16 C78 H78 117.9 . .
C82 C78 H78 117.9 . .
N16 C79 C80 123.2(4) . .
N16 C79 H79 118.4 . .
C80 C79 H79 118.4 . .
C79 C80 C81 119.4(4) . .
C79 C80 H80 120.3 . .
C81 C80 H80 120.3 . .
C82 C81 C80 118.5(4) . .
C82 C81 H81 120.8 . .
C80 C81 H81 120.8 . .
C78 C82 C81 118.4(4) . .
C78 C82 H82 120.8 . .
C81 C82 H82 120.8 . .
C85 C83 C84 122.0(19) . .
C85 C83 H83 119.0 . .
C84 C83 H83 119.0 . .
C85 C84 C83 121(2) 2_556 .
C85 C84 H84 119.3 2_556 .
C83 C84 H84 119.3 . .
C83 C85 C84 116.5(18) . 2_556
C83 C85 H85 121.8 . .
C84 C85 H85 121.7 2_556 .
C87 C88 C87 119.1(11) . 2
C87 C88 H88 120.5 . .
C87 C88 H88 120.5 2 .
C88 C87 C86 123.3(9) . .
C88 C87 H87 118.4 . .
C86 C87 H87 118.4 . .
C87 C86 N17 117.3(9) . .
C87 C86 H86 121.4 . .
N17 C86 H86 121.4 . .
C86 N17 C86 119.9(12) . 2
C1 N1 C4 106.3(3) . .
C1 N1 U1 136.4(2) . .
C4 N1 U1 115.8(2) . .
C5 N2 C6 116.8(3) . .
C5 N2 U1 113.0(2) . .
C6 N2 U1 127.2(2) . .
C14 N3 C13 120.6(3) . .
C18 N4 C15 110.3(3) . .
C18 N4 H4 124.8 . .
C15 N4 H4 124.8 . .
C22 N5 C25 109.7(2) . .
C22 N5 H5A 125.1 . .
C25 N5 H5A 125.1 . .
C26 N6 C27 119.3(3) . .
C35 N7 C34 116.8(3) . .
C35 N7 U1 112.5(2) . .
C34 N7 U1 128.6(2) . .
C39 N8 C36 105.8(3) . .
C39 N8 U1 136.3(2) . .
C36 N8 U1 115.8(2) . .
C43 N9 C47 117.5(3) . .
C43 N9 U1 120.3(2) . .
C47 N9 U1 121.8(2) . .
C52 N10 C48 118.0(3) . .
C52 N10 Mg1 120.1(2) . .
C48 N10 Mg1 121.8(2) . .
C57 N11 C53 117.4(3) . .
C57 N11 Mg1 129.8(3) . .
C53 N11 Mg1 112.6(3) . .
C62 N12 C58 119.3(8) . .
N13 C63 C67 122.9(7) . .
N13 C63 H63 118.6 . .
C67 C63 H63 118.6 . .
C68 N14 C70 118.3(5) . .
N15 C73 C77 123.4(6) . .
N15 C73 H73 118.3 . .
C77 C73 H73 118.3 . .
C79 N16 C78 116.5(4) . .
Mg1 O2 U1 157.97(13) . .
O1 U1 O2 174.20(9) . .
O1 U1 N1 95.15(9) . .
O2 U1 N1 88.67(9) . .
O1 U1 N8 96.95(9) . .
O2 U1 N8 88.46(9) . .
N1 U1 N8 69.56(9) . .
O1 U1 N9 89.10(9) . .
O2 U1 N9 85.21(9) . .
N1 U1 N9 142.22(9) . .
N8 U1 N9 147.15(9) . .
O1 U1 N2 98.63(9) . .
O2 U1 N2 79.00(9) . .
N1 U1 N2 65.27(9) . .
N8 U1 N2 133.19(8) . .
N9 U1 N2 76.96(9) . .
O1 U1 N7 101.22(9) . .
O2 U1 N7 79.15(9) . .
N1 U1 N7 133.01(8) . .
N8 U1 N7 64.95(8) . .
N9 U1 N7 82.20(8) . .
N2 U1 N7 150.85(8) . .
O1 U1 Mg1 172.57(7) . .
O2 U1 Mg1 10.99(7) . .
N1 U1 Mg1 77.84(6) . .
N8 U1 Mg1 83.01(6) . .
N9 U1 Mg1 94.95(6) . .
N2 U1 Mg1 76.30(6) . .
N7 U1 Mg1 85.53(6) . .
O2 Mg1 N10 111.55(11) . .
O2 Mg1 N11 101.25(11) . .
N10 Mg1 N11 111.96(12) . .
O2 Mg1 Cl1 117.50(9) . .
N10 Mg1 Cl1 110.54(10) . .
N11 Mg1 Cl1 103.34(10) . .
O2 Mg1 U1 11.04(7) . .
N10 Mg1 U1 100.97(8) . .
N11 Mg1 U1 109.13(9) . .
Cl1 Mg1 U1 121.10(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.362(4) .
C1 C2 1.409(4) .
C1 C40 1.510(5) .
C2 C3 1.390(5) .
C2 H2 0.9500 .
C3 C4 1.409(5) .
C3 H3 0.9500 .
C4 N1 1.376(4) .
C4 C5 1.412(5) .
C5 N2 1.302(4) .
C5 H5 0.9500 .
C6 C7 1.389(5) .
C6 C13 1.404(4) .
C6 N2 1.421(4) .
C7 C8 1.395(5) .
C7 H7 0.9500 .
C8 C10 1.399(5) .
C8 C9 1.503(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.388(5) .
C10 C11 1.513(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.397(5) .
C12 H12 0.9500 .
C13 N3 1.407(4) .
C14 N3 1.285(4) .
C14 C15 1.435(5) .
C14 H14 0.9500 .
C15 N4 1.376(4) .
C15 C16 1.388(4) .
C16 C17 1.405(5) .
C16 H16 0.9500 .
C17 C18 1.389(4) .
C17 H17 0.9500 .
C18 N4 1.367(4) .
C18 C19 1.512(5) .
C19 C22 1.513(4) .
C19 C20 1.534(4) .
C19 C21 1.549(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N5 1.363(4) .
C22 C23 1.390(4) .
C23 C24 1.408(5) .
C23 H23 0.9500 .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 N5 1.376(4) .
C25 C26 1.437(4) .
C26 N6 1.275(4) .
C26 H26 0.9500 .
C27 C28 1.403(4) .
C27 C34 1.402(4) .
C27 N6 1.409(4) .
C28 C29 1.386(5) .
C28 H28 0.9500 .
C29 C31 1.404(5) .
C29 C30 1.511(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.398(5) .
C31 C32 1.507(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.393(4) .
C33 H33 0.9500 .
C34 N7 1.419(4) .
C35 N7 1.291(4) .
C35 C36 1.424(4) .
C35 H35 0.9500 .
C36 N8 1.377(4) .
C36 C37 1.410(4) .
C37 C38 1.391(5) .
C37 H37 0.9500 .
C38 C39 1.401(5) .
C38 H38 0.9500 .
C39 N8 1.364(4) .
C39 C40 1.515(4) .
C40 C42 1.534(4) .
C40 C41 1.545(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 N9 1.336(5) .
C43 C44 1.380(5) .
C43 H43 0.9500 .
C44 C45 1.397(5) .
C44 H44 0.9500 .
C45 C46 1.373(6) .
C45 H45 0.9500 .
C46 C47 1.389(5) .
C46 H46 0.9500 .
C47 N9 1.347(4) .
C47 H47 0.9500 .
C48 N10 1.348(4) .
C48 C49 1.381(5) .
C48 H48 0.9500 .
C49 C50 1.386(6) .
C49 H49 0.9500 .
C50 C51 1.379(6) .
C50 H50 0.9500 .
C51 C52 1.387(5) .
C51 H51 0.9500 .
C52 N10 1.335(5) .
C52 H52 0.9500 .
C53 N11 1.351(5) .
C53 C54 1.372(6) .
C53 H53 0.9500 .
C54 C55 1.375(6) .
C54 H54 0.9500 .
C55 C56 1.357(6) .
C55 H55 0.9500 .
C56 C57 1.397(6) .
C56 H56 0.9500 .
C57 N11 1.323(5) .
C57 H57 0.9500 .
C58 C59 1.344(11) .
C58 N12 1.384(11) .
C58 H58 0.9500 .
C59 C60 1.326(11) .
C59 H59 0.9500 .
C60 C61 1.327(12) .
C60 H60 0.9500 .
C61 C62 1.356(13) .
C61 H61 0.9500 .
C62 N12 1.355(13) .
C62 H62 0.9500 .
N13 C64 1.327(7) .
N13 C63 1.333(8) .
C64 C65 1.343(9) .
C64 H64 0.9500 .
C65 C66 1.397(11) .
C65 H65 0.9500 .
C66 C67 1.359(11) .
C66 H66 0.9500 .
C67 C63 1.371(10) .
C67 H67 0.9500 .
C68 N14 1.306(7) .
C68 C69 1.354(7) .
C68 H68 0.9500 .
C69 C72 1.370(9) .
C69 H69 0.9500 .
C70 N14 1.327(8) .
C70 C71 1.411(8) .
C70 H70 0.9500 .
C71 C72 1.354(8) .
C71 H71 0.9500 .
C72 H72 0.9500 .
N15 C74 1.317(7) .
N15 C73 1.326(8) .
C74 C75 1.342(7) .
C74 H74 0.9500 .
C75 C76 1.377(7) .
C75 H75 0.9500 .
C76 C77 1.377(9) .
C76 H76 0.9500 .
C77 C73 1.363(9) .
C77 H77 0.9500 .
C78 N16 1.336(5) .
C78 C82 1.369(6) .
C78 H78 0.9500 .
C79 N16 1.330(5) .
C79 C80 1.369(6) .
C79 H79 0.9500 .
C80 C81 1.374(6) .
C80 H80 0.9500 .
C81 C82 1.371(6) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C85 1.371(9) .
C83 C84 1.39(2) .
C83 H83 0.9500 .
C84 C85 1.36(3) 2_556
C84 H84 0.9500 .
C85 C84 1.36(3) 2_556
C85 H85 0.9500 .
C88 C87 1.286(10) .
C88 C87 1.286(10) 2
C88 H88 0.9500 .
C87 C86 1.345(8) .
C87 H87 0.9500 .
C86 N17 1.357(8) .
C86 H86 0.9500 .
N17 C86 1.357(8) 2
N1 U1 2.496(3) .
N2 U1 2.634(3) .
N4 H4 0.8800 .
N5 H5A 0.8800 .
N7 U1 2.667(3) .
N8 U1 2.504(3) .
N9 U1 2.618(3) .
N10 Mg1 2.088(3) .
N11 Mg1 2.101(3) .
C63 H63 0.9500 .
C73 H73 0.9500 .
O1 U1 1.864(2) .
O2 Mg1 1.901(2) .
O2 U1 1.909(2) .
Cl1 Mg1 2.2804(15) .
U1 Mg1 3.7395(12) .
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_4
N1 C1 C2 C3 0.2(4) . .
C40 C1 C2 C3 179.1(3) . .
C1 C2 C3 C4 0.0(4) . .
C2 C3 C4 N1 -0.1(4) . .
C2 C3 C4 C5 -173.2(3) . .
N1 C4 C5 N2 -1.0(5) . .
C3 C4 C5 N2 171.5(3) . .
C13 C6 C7 C8 -0.3(5) . .
N2 C6 C7 C8 -179.0(3) . .
C6 C7 C8 C10 0.3(5) . .
C6 C7 C8 C9 177.7(3) . .
C7 C8 C10 C12 -0.1(5) . .
C9 C8 C10 C12 -177.5(3) . .
C7 C8 C10 C11 -179.1(4) . .
C9 C8 C10 C11 3.5(6) . .
C8 C10 C12 C13 -0.1(5) . .
C11 C10 C12 C13 178.9(4) . .
C10 C12 C13 C6 0.1(5) . .
C10 C12 C13 N3 176.8(3) . .
C7 C6 C13 C12 0.1(5) . .
N2 C6 C13 C12 178.8(3) . .
C7 C6 C13 N3 -176.9(3) . .
N2 C6 C13 N3 1.8(4) . .
N3 C14 C15 N4 1.4(4) . .
N3 C14 C15 C16 -179.1(3) . .
N4 C15 C16 C17 0.2(3) . .
C14 C15 C16 C17 -179.5(3) . .
C15 C16 C17 C18 -0.3(4) . .
C16 C17 C18 N4 0.3(3) . .
C16 C17 C18 C19 176.0(3) . .
N4 C18 C19 C22 68.3(3) . .
C17 C18 C19 C22 -106.9(4) . .
N4 C18 C19 C20 -172.7(3) . .
C17 C18 C19 C20 12.1(4) . .
N4 C18 C19 C21 -52.8(4) . .
C17 C18 C19 C21 132.0(3) . .
C18 C19 C22 N5 -67.0(4) . .
C20 C19 C22 N5 173.5(3) . .
C21 C19 C22 N5 54.5(4) . .
C18 C19 C22 C23 109.6(4) . .
C20 C19 C22 C23 -9.9(5) . .
C21 C19 C22 C23 -128.9(3) . .
N5 C22 C23 C24 -0.3(4) . .
C19 C22 C23 C24 -177.3(3) . .
C22 C23 C24 C25 0.1(4) . .
C23 C24 C25 N5 0.2(4) . .
C23 C24 C25 C26 -177.6(3) . .
N5 C25 C26 N6 3.0(5) . .
C24 C25 C26 N6 -179.5(3) . .
C34 C27 C28 C29 -3.0(5) . .
N6 C27 C28 C29 176.2(3) . .
C27 C28 C29 C31 0.9(6) . .
C27 C28 C29 C30 -178.7(3) . .
C28 C29 C31 C33 1.7(6) . .
C30 C29 C31 C33 -178.7(4) . .
C28 C29 C31 C32 -177.8(4) . .
C30 C29 C31 C32 1.8(6) . .
C29 C31 C33 C34 -2.3(6) . .
C32 C31 C33 C34 177.2(4) . .
C31 C33 C34 C27 0.2(6) . .
C31 C33 C34 N7 -177.1(3) . .
C28 C27 C34 C33 2.4(5) . .
N6 C27 C34 C33 -176.9(3) . .
C28 C27 C34 N7 179.8(3) . .
N6 C27 C34 N7 0.5(5) . .
N7 C35 C36 N8 -1.4(5) . .
N7 C35 C36 C37 -173.7(3) . .
N8 C36 C37 C38 -0.2(4) . .
C35 C36 C37 C38 172.7(3) . .
C36 C37 C38 C39 0.1(4) . .
C37 C38 C39 N8 0.1(4) . .
C37 C38 C39 C40 -178.0(3) . .
N1 C1 C40 C39 -55.1(4) . .
C2 C1 C40 C39 126.1(3) . .
N1 C1 C40 C42 -176.2(3) . .
C2 C1 C40 C42 5.0(5) . .
N1 C1 C40 C41 64.1(4) . .
C2 C1 C40 C41 -114.8(3) . .
N8 C39 C40 C1 56.8(4) . .
C38 C39 C40 C1 -125.3(3) . .
N8 C39 C40 C42 178.0(3) . .
C38 C39 C40 C42 -4.1(5) . .
N8 C39 C40 C41 -63.0(4) . .
C38 C39 C40 C41 114.9(4) . .
N9 C43 C44 C45 0.9(6) . .
C43 C44 C45 C46 -1.0(5) . .
C44 C45 C46 C47 0.0(5) . .
C45 C46 C47 N9 1.1(5) . .
N10 C48 C49 C50 -0.1(5) . .
C48 C49 C50 C51 1.7(5) . .
C49 C50 C51 C52 -1.4(5) . .
C50 C51 C52 N10 -0.5(5) . .
N11 C53 C54 C55 0.2(7) . .
C53 C54 C55 C56 -0.1(7) . .
C54 C55 C56 C57 -0.4(7) . .
C55 C56 C57 N11 0.9(7) . .
N12 C58 C59 C60 3.2(11) . .
C58 C59 C60 C61 -0.4(15) . .
C59 C60 C61 C62 -5.7(19) . .
C60 C61 C62 N12 9(2) . .
C63 N13 C64 C65 -1.9(10) . .
N13 C64 C65 C66 -0.5(11) . .
C64 C65 C66 C67 3.0(12) . .
C65 C66 C67 C63 -3.1(13) . .
N14 C68 C69 C72 -0.7(9) . .
N14 C70 C71 C72 0.4(10) . .
C70 C71 C72 C69 -0.3(10) . .
C68 C69 C72 C71 0.5(9) . .
C73 N15 C74 C75 3.0(8) . .
N15 C74 C75 C76 -3.2(8) . .
C74 C75 C76 C77 1.3(9) . .
C75 C76 C77 C73 0.5(9) . .
N16 C79 C80 C81 -0.3(8) . .
C79 C80 C81 C82 0.1(7) . .
N16 C78 C82 C81 -0.9(8) . .
C80 C81 C82 C78 0.5(7) . .
C85 C83 C84 C85 0(3) . 2_556
C84 C83 C85 C84 4(2) . 2_556
C87 C88 C87 C86 -0.1(7) 2 .
C88 C87 C86 N17 0.2(13) . .
C87 C86 N17 C86 -0.1(6) . 2
C2 C1 N1 C4 -0.3(3) . .
C40 C1 N1 C4 -179.3(3) . .
C2 C1 N1 U1 -165.0(2) . .
C40 C1 N1 U1 16.0(4) . .
C3 C4 N1 C1 0.2(4) . .
C5 C4 N1 C1 174.0(3) . .
C3 C4 N1 U1 168.6(2) . .
C5 C4 N1 U1 -17.6(4) . .
C4 C5 N2 C6 179.3(3) . .
C4 C5 N2 U1 17.7(4) . .
C7 C6 N2 C5 -53.4(4) . .
C13 C6 N2 C5 127.9(3) . .
C7 C6 N2 U1 105.2(3) . .
C13 C6 N2 U1 -73.5(4) . .
C15 C14 N3 C13 -177.2(3) . .
C12 C13 N3 C14 28.9(5) . .
C6 C13 N3 C14 -154.3(3) . .
C17 C18 N4 C15 -0.2(3) . .
C19 C18 N4 C15 -176.4(3) . .
C16 C15 N4 C18 0.0(3) . .
C14 C15 N4 C18 179.7(3) . .
C23 C22 N5 C25 0.4(3) . .
C19 C22 N5 C25 177.7(3) . .
C24 C25 N5 C22 -0.3(3) . .
C26 C25 N5 C22 177.6(3) . .
C25 C26 N6 C27 178.5(3) . .
C28 C27 N6 C26 -35.6(5) . .
C34 C27 N6 C26 143.6(3) . .
C36 C35 N7 C34 178.1(3) . .
C36 C35 N7 U1 -16.7(4) . .
C33 C34 N7 C35 42.5(5) . .
C27 C34 N7 C35 -134.8(3) . .
C33 C34 N7 U1 -119.9(3) . .
C27 C34 N7 U1 62.8(4) . .
C38 C39 N8 C36 -0.1(4) . .
C40 C39 N8 C36 178.1(3) . .
C38 C39 N8 U1 161.8(2) . .
C40 C39 N8 U1 -19.9(5) . .
C37 C36 N8 C39 0.2(4) . .
C35 C36 N8 C39 -173.5(3) . .
C37 C36 N8 U1 -166.0(2) . .
C35 C36 N8 U1 20.3(4) . .
C44 C43 N9 C47 0.2(5) . .
C44 C43 N9 U1 174.1(3) . .
C46 C47 N9 C43 -1.2(5) . .
C46 C47 N9 U1 -175.1(2) . .
C51 C52 N10 C48 2.1(5) . .
C51 C52 N10 Mg1 -175.4(3) . .
C49 C48 N10 C52 -1.8(5) . .
C49 C48 N10 Mg1 175.6(2) . .
C56 C57 N11 C53 -0.7(6) . .
C56 C57 N11 Mg1 174.4(3) . .
C54 C53 N11 C57 0.2(6) . .
C54 C53 N11 Mg1 -175.8(4) . .
C61 C62 N12 C58 -6.0(17) . .
C59 C58 N12 C62 0.1(13) . .
C64 N13 C63 C67 1.8(10) . .
C66 C67 C63 N13 0.7(12) . .
C69 C68 N14 C70 0.8(9) . .
C71 C70 N14 C68 -0.6(10) . .
C74 N15 C73 C77 -1.0(10) . .
C76 C77 C73 N15 -0.7(10) . .
C80 C79 N16 C78 0.0(8) . .
C82 C78 N16 C79 0.6(8) . .
Mg1 O2 U1 O1 -141.0(8) . .
Mg1 O2 U1 N1 -9.6(4) . .
Mg1 O2 U1 N8 60.0(4) . .
Mg1 O2 U1 N9 -152.3(4) . .
Mg1 O2 U1 N2 -74.6(4) . .
Mg1 O2 U1 N7 124.8(4) . .
C1 N1 U1 O1 -81.3(3) . .
C4 N1 U1 O1 115.0(2) . .
C1 N1 U1 O2 103.0(3) . .
C4 N1 U1 O2 -60.7(2) . .
C1 N1 U1 N8 14.2(3) . .
C4 N1 U1 N8 -149.5(2) . .
C1 N1 U1 N9 -176.5(3) . .
C4 N1 U1 N9 19.8(3) . .
C1 N1 U1 N2 -178.5(3) . .
C4 N1 U1 N2 17.8(2) . .
C1 N1 U1 N7 29.2(3) . .
C4 N1 U1 N7 -134.5(2) . .
C1 N1 U1 Mg1 101.2(3) . .
C4 N1 U1 Mg1 -62.5(2) . .
C39 N8 U1 O1 80.9(3) . .
C36 N8 U1 O1 -118.5(2) . .
C39 N8 U1 O2 -101.2(3) . .
C36 N8 U1 O2 59.5(2) . .
C39 N8 U1 N1 -12.0(3) . .
C36 N8 U1 N1 148.6(2) . .
C39 N8 U1 N9 -179.9(3) . .
C36 N8 U1 N9 -19.3(3) . .
C39 N8 U1 N2 -27.9(3) . .
C36 N8 U1 N2 132.8(2) . .
C39 N8 U1 N7 -179.9(3) . .
C36 N8 U1 N7 -19.3(2) . .
C39 N8 U1 Mg1 -91.6(3) . .
C36 N8 U1 Mg1 69.0(2) . .
C43 N9 U1 O1 -168.5(3) . .
C47 N9 U1 O1 5.2(2) . .
C43 N9 U1 O2 10.4(3) . .
C47 N9 U1 O2 -175.9(3) . .
C43 N9 U1 N1 -71.2(3) . .
C47 N9 U1 N1 102.5(3) . .
C43 N9 U1 N8 90.1(3) . .
C47 N9 U1 N8 -96.3(3) . .
C43 N9 U1 N2 -69.4(3) . .
C47 N9 U1 N2 104.3(2) . .
C43 N9 U1 N7 90.1(3) . .
C47 N9 U1 N7 -96.3(2) . .
C43 N9 U1 Mg1 5.3(3) . .
C47 N9 U1 Mg1 179.0(2) . .
C5 N2 U1 O1 -110.0(2) . .
C6 N2 U1 O1 90.6(3) . .
C5 N2 U1 O2 75.3(2) . .
C6 N2 U1 O2 -84.0(3) . .
C5 N2 U1 N1 -18.3(2) . .
C6 N2 U1 N1 -177.6(3) . .
C5 N2 U1 N8 -2.0(3) . .
C6 N2 U1 N8 -161.3(2) . .
C5 N2 U1 N9 162.9(2) . .
C6 N2 U1 N9 3.6(2) . .
C5 N2 U1 N7 117.4(2) . .
C6 N2 U1 N7 -41.9(3) . .
C5 N2 U1 Mg1 64.4(2) . .
C6 N2 U1 Mg1 -94.9(2) . .
C35 N7 U1 O1 111.0(2) . .
C34 N7 U1 O1 -86.0(3) . .
C35 N7 U1 O2 -74.9(2) . .
C34 N7 U1 O2 88.1(3) . .
C35 N7 U1 N1 2.9(3) . .
C34 N7 U1 N1 166.0(2) . .
C35 N7 U1 N8 18.5(2) . .
C34 N7 U1 N8 -178.4(3) . .
C35 N7 U1 N9 -161.5(2) . .
C34 N7 U1 N9 1.6(3) . .
C35 N7 U1 N2 -117.0(2) . .
C34 N7 U1 N2 46.1(3) . .
C35 N7 U1 Mg1 -65.8(2) . .
C34 N7 U1 Mg1 97.2(3) . .
U1 O2 Mg1 N10 -17.2(4) . .
U1 O2 Mg1 N11 -136.5(4) . .
U1 O2 Mg1 Cl1 111.9(4) . .
C52 N10 Mg1 O2 -56.8(3) . .
C48 N10 Mg1 O2 125.8(2) . .
C52 N10 Mg1 N11 55.9(3) . .
C48 N10 Mg1 N11 -121.5(3) . .
C52 N10 Mg1 Cl1 170.5(2) . .
C48 N10 Mg1 Cl1 -6.9(3) . .
C52 N10 Mg1 U1 -60.1(2) . .
C48 N10 Mg1 U1 122.5(2) . .
C57 N11 Mg1 O2 118.6(3) . .
C53 N11 Mg1 O2 -66.1(3) . .
C57 N11 Mg1 N10 -0.3(4) . .
C53 N11 Mg1 N10 175.0(3) . .
C57 N11 Mg1 Cl1 -119.3(3) . .
C53 N11 Mg1 Cl1 56.0(3) . .
C57 N11 Mg1 U1 110.6(3) . .
C53 N11 Mg1 U1 -74.1(3) . .
O1 U1 Mg1 O2 150.6(6) . .
N1 U1 Mg1 O2 170.2(4) . .
N8 U1 Mg1 O2 -119.3(4) . .
N9 U1 Mg1 O2 27.7(4) . .
N2 U1 Mg1 O2 103.0(4) . .
N7 U1 Mg1 O2 -54.0(4) . .
O1 U1 Mg1 N10 -45.7(5) . .
O2 U1 Mg1 N10 163.7(4) . .
N1 U1 Mg1 N10 -26.11(11) . .
N8 U1 Mg1 N10 44.41(11) . .
N9 U1 Mg1 N10 -168.56(11) . .
N2 U1 Mg1 N10 -93.29(11) . .
N7 U1 Mg1 N10 109.68(11) . .
O1 U1 Mg1 N11 -163.8(5) . .
O2 U1 Mg1 N11 45.6(4) . .
N1 U1 Mg1 N11 -144.17(12) . .
N8 U1 Mg1 N11 -73.66(11) . .
N9 U1 Mg1 N11 73.37(11) . .
N2 U1 Mg1 N11 148.65(12) . .
N7 U1 Mg1 N11 -8.38(11) . .
O1 U1 Mg1 Cl1 76.6(5) . .
O2 U1 Mg1 Cl1 -74.0(4) . .
N1 U1 Mg1 Cl1 96.19(8) . .
N8 U1 Mg1 Cl1 166.71(8) . .
N9 U1 Mg1 Cl1 -46.26(8) . .
N2 U1 Mg1 Cl1 29.01(8) . .
N7 U1 Mg1 Cl1 -128.02(8) . .
