#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:36:45 +0300 (Fri, 05 May 2023) $
#$Revision: 283126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131515.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_7131515
loop_
_publ_author_name
'Galan, Albano'
'Lulic, Kristijan'
'Wang, Jingqi'
'Wicher, Barbara'
'Huc, Ivan'
'Duhamel, Jean'
'Maurizot, Victor'
_publ_section_title
;
 Coaxial assembly of helical aromatic foldamers by metal coordination.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5253
_journal_page_last               5256
_journal_paper_doi               10.1039/d3cc00866e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C224 H225 Hg K N32 O40, 2(C H2 Cl2), 2(H2 O), [+solvent]'
_chemical_formula_sum            'C226 H233 Cl4 Hg K N32 O42'
_chemical_formula_weight         4450.92
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.362(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.956(8)
_cell_length_b                   18.100(3)
_cell_length_c                   34.426(6)
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.2
_cell_measurement_theta_min      12.6
_cell_volume                     25508(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  "'XtaLAB AFC11 (RCD3): quarter-chi single"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55703
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        51.871
_diffrn_reflns_theta_max         51.871
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           66.0
_diffrn_source_power             2.97
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9264
_exptl_crystal_recrystallization_method
'diffusion of n-hexane to a dichloromethane solution'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         14057
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1192
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3478
_refine_ls_wR_factor_ref         0.3589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9509
_reflns_number_total             14057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00866e2.cif
_cod_data_source_block           q8-hg-q8
_cod_depositor_comments
'Adding full bibliography for 7131515--7131517.cif.'
_cod_original_cell_volume        25508(7)
_cod_database_code               7131515
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.559
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1_1-C2_1
 C1_2-C2_2
 C1_3-C2_3
 C1_4-C2_4
 C1_5-C2_5
 C1_6-C2_6
 C1_7-C2_7
 C1_8-C2_8
 1.51 with sigma of 0.001
 C2_1-C3_1 = C2_1-C4_1
 C2_2-C3_2 = C2_2-C4_2
 C2_3-C3_3 = C2_3-C4_3
 C2_4-C3_4 = C2_4-C4_4
 C2_5-C3_5 = C2_5-C4_5
 C2_6-C3_6 = C2_6-C4_6
 C2_7-C3_7 = C2_7-C4_7
 C2_8-C3_8 = C2_8-C4_8
 1.51 with sigma of 0.001
 C3_1-C4_1
 C3_2-C4_2
 C3_3-C4_3
 C3_4-C4_4
 C3_5-C4_5
 C3_6-C4_6
 C3_7-C4_7
 C3_8-C4_8
 2.5 with sigma of 0.02
 O1_1-C1_1
 O1_2-C1_2
 O1_3-C1_3
 O1_4-C1_4
 O1_5-C1_5
 O1_6-C1_6
 O1_7-C1_7
 O1_8-C1_8
 1.41 with sigma of 0.01
 C20A-C18A
 1.51 with sigma of 0.02
 Cl2-C1R = Cl1-C1R
 1.75 with sigma of 0.002
3. Rigid bond restraints
 C69A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, N14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72A, C73A, C71A, C79A, C74A, C76A, C75A, C78A, C77A, N16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(O1_6) = Uiso(C1_6) = Uiso(C2_6) = Uiso(C3_6) = Uiso(C4_6)
Uiso(C4_7) = Uiso(C3_7) = Uiso(C2_7) = Uiso(C1_7) = Uiso(O1_7)
Uiso(C2_2) = Uiso(C4_2) = Uiso(C3_2) = Uiso(C1_2)
Uiso(O1_2) = Uiso(C1_2) = Uiso(C2_2) = Uiso(C4_2) = Uiso(C3_2)
5. Others
 Fixed Sof: Hg1(0.5) H15A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A),
 C17A(H17A), C22A(H22A), C23A(H23A), C24A(H24A), C27A(H27A), C32A(H32A),
 C33A(H33A), C34A(H34A), C37A(H37A), C42A(H42A), C43A(H43A), C44A(H44A),
 C47A(H47A), C52A(H52A), C53A(H53A), C54A(H54A), C57A(H57A), C62A(H62A),
 C63A(H63A), C64A(H64A), C67A(H67A), C72A(H72A), C73A(H73A), C74A(H74A),
 C77A(H77A), N3A(H3AA), N5A(H5A), N7A(H7AA), N9A(H9A), N11A(H11A), N13A(H13B),
 N15A(H15A)
6.b Naphthalene refined as free rotating group:
 C61A(C62A,C63A,C64A,C65A,C69A,N14A,C68A,C67A,C66A), C71A(C72A,C73A,C74A,C75A,
 C79A,N16A,C78A,C77A,C76A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 0.5175(2) 0.750000 0.1193(13) Uani 1 2 d S T P A .
Hg1 Hg 0.51441(2) 0.28489(5) 0.74660(3) 0.0818(3) Uani 0.5 1 d . . P A -1
C1A C 0.7760(3) 0.2208(6) 0.7778(4) 0.090(3) Uani 1 1 d . . . . .
C2A C 0.7930(3) 0.1822(7) 0.8124(4) 0.099(3) Uani 1 1 d . . . . .
H2A H 0.797986 0.131641 0.810161 0.119 Uiso 1 1 calc R U . . .
C3A C 0.8032(3) 0.2151(7) 0.8507(4) 0.103(3) Uani 1 1 d . . . . .
H3A H 0.814122 0.187101 0.875181 0.123 Uiso 1 1 calc R U . . .
C4A C 0.7973(2) 0.2900(7) 0.8536(4) 0.091(3) Uani 1 1 d . . . . .
H4A H 0.805953 0.313927 0.879951 0.110 Uiso 1 1 calc R U . . .
C5A C 0.7790(3) 0.3305(7) 0.8184(4) 0.096(3) Uani 1 1 d . . . . .
C9A C 0.7678(2) 0.2958(6) 0.7787(3) 0.080(3) Uani 1 1 d . . . . .
N2A N 0.7479(2) 0.3295(5) 0.7432(3) 0.092(2) Uani 1 1 d . . . . .
C8A C 0.7403(2) 0.3998(6) 0.7464(4) 0.078(3) Uani 1 1 d . . . . .
C7A C 0.7510(3) 0.4404(6) 0.7832(4) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.745113 0.490856 0.783284 0.108 Uiso 1 1 calc R U . . .
C6A C 0.7696(3) 0.4072(7) 0.8186(4) 0.089(3) Uani 1 1 d . . . . .
C10A C 0.7170(3) 0.4323(7) 0.7065(4) 0.091(3) Uani 1 1 d . . . . .
C11A C 0.6782(2) 0.3872(6) 0.6366(3) 0.082(3) Uani 1 1 d . . . . .
C12A C 0.6709(3) 0.4575(7) 0.6145(4) 0.110(4) Uani 1 1 d . . . . .
H12A H 0.679064 0.502883 0.628100 0.132 Uiso 1 1 calc R U . . .
C13A C 0.6513(3) 0.4546(7) 0.5724(4) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.647414 0.499397 0.557002 0.116 Uiso 1 1 calc R U . . .
C14A C 0.6373(3) 0.3907(7) 0.5517(4) 0.105(3) Uani 1 1 d . . . . .
H14A H 0.623012 0.391130 0.523259 0.126 Uiso 1 1 calc R U . . .
C15A C 0.6455(3) 0.3242(7) 0.5754(4) 0.108(4) Uani 1 1 d . . . . .
C19A C 0.6648(2) 0.3244(6) 0.6173(4) 0.082(3) Uani 1 1 d . . . . .
N4A N 0.6699(2) 0.2606(6) 0.6415(3) 0.091(2) Uani 1 1 d . . . . .
C18A C 0.6575(3) 0.1995(6) 0.6235(4) 0.087(3) Uani 1 1 d D . . . .
C17A C 0.6388(3) 0.1919(7) 0.5822(4) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.630417 0.144762 0.571350 0.126 Uiso 1 1 calc R U . . .
C16A C 0.6324(3) 0.2499(9) 0.5575(4) 0.120(4) Uani 1 1 d . . . . .
C20A C 0.6620(2) 0.1308(6) 0.6516(4) 0.085(3) Uani 1 1 d D . . . .
C21A C 0.6835(2) 0.1044(6) 0.7276(4) 0.087(3) Uani 1 1 d . . . . .
C22A C 0.6836(2) 0.0284(6) 0.7251(4) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.676096 0.004093 0.698864 0.109 Uiso 1 1 calc R U . . .
C23A C 0.6954(3) -0.0129(7) 0.7631(5) 0.100(3) Uani 1 1 d . . . . .
H23A H 0.695202 -0.065326 0.761689 0.120 Uiso 1 1 calc R U . . .
C24A C 0.7069(3) 0.0206(7) 0.8013(5) 0.109(4) Uani 1 1 d . . . . .
H24A H 0.715422 -0.007882 0.826139 0.131 Uiso 1 1 calc R U . . .
C25A C 0.7058(2) 0.1018(6) 0.8030(4) 0.084(3) Uani 1 1 d . . . . .
C29A C 0.6932(2) 0.1397(5) 0.7668(3) 0.070(2) Uani 1 1 d . . . . .
N6A N 0.68969(17) 0.2153(5) 0.7660(3) 0.079(2) Uani 1 1 d . . . . .
C28A C 0.7002(2) 0.2490(6) 0.8030(4) 0.081(3) Uani 1 1 d . . . . .
C27A C 0.7145(2) 0.2148(6) 0.8406(3) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.722439 0.242310 0.865798 0.102 Uiso 1 1 calc R U . . .
C26A C 0.7171(2) 0.1412(8) 0.8407(4) 0.095(3) Uani 1 1 d . . . . .
C30A C 0.6933(2) 0.3325(6) 0.8020(4) 0.075(3) Uani 1 1 d . . . . .
C31A C 0.6625(3) 0.4270(5) 0.7539(4) 0.088(3) Uani 1 1 d . . . . .
C32A C 0.6743(3) 0.4929(7) 0.7780(4) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.688951 0.488612 0.806067 0.116 Uiso 1 1 calc R U . . .
C33A C 0.6648(3) 0.5627(6) 0.7612(4) 0.097(3) Uani 1 1 d . . . . .
H33A H 0.673400 0.605281 0.777653 0.116 Uiso 1 1 calc R U . . .
C34A C 0.6436(4) 0.5707(7) 0.7218(5) 0.107(4) Uani 1 1 d . . . . .
H34A H 0.637281 0.618994 0.711067 0.129 Uiso 1 1 calc R U . . .
C35A C 0.6307(3) 0.5110(6) 0.6968(4) 0.097(3) Uani 1 1 d . . . . .
C39A C 0.6385(2) 0.4359(6) 0.7112(3) 0.080(3) Uani 1 1 d . . . . .
N8A N 0.6265(2) 0.3745(4) 0.6898(3) 0.079(2) Uani 1 1 d . . . . .
C38A C 0.6056(3) 0.3827(6) 0.6521(3) 0.080(3) Uani 1 1 d . . . . .
C37A C 0.5970(3) 0.4530(8) 0.6323(4) 0.106(4) Uani 1 1 d . . . . .
H37A H 0.582302 0.456637 0.604196 0.127 Uiso 1 1 calc R U . . .
C36A C 0.6098(3) 0.5128(7) 0.6540(4) 0.100(3) Uani 1 1 d . . . . .
C40A C 0.5901(3) 0.3136(8) 0.6291(4) 0.099(3) Uani 1 1 d . . . . .
C41A C 0.5854(2) 0.1789(7) 0.6442(4) 0.082(3) Uani 1 1 d . . . . .
C42A C 0.5724(2) 0.1545(8) 0.6057(3) 0.092(3) Uani 1 1 d . . . . .
H42A H 0.565784 0.187800 0.582784 0.110 Uiso 1 1 calc R U . . .
C43A C 0.5687(3) 0.0788(9) 0.5994(4) 0.105(4) Uani 1 1 d . . . . .
H43A H 0.560229 0.060274 0.571713 0.126 Uiso 1 1 calc R U . . .
C44A C 0.5770(3) 0.0299(8) 0.6322(5) 0.114(4) Uani 1 1 d . . . . .
H44A H 0.573558 -0.021566 0.627222 0.137 Uiso 1 1 calc R U . . .
C45A C 0.5905(2) 0.0570(7) 0.6728(4) 0.093(3) Uani 1 1 d . . . . .
C49A C 0.5930(2) 0.1323(6) 0.6794(3) 0.074(2) Uani 1 1 d . . . . .
N10A N 0.60489(19) 0.1632(4) 0.7175(3) 0.084(2) Uani 1 1 d . . . . .
C48A C 0.6136(3) 0.1202(6) 0.7507(4) 0.088(3) Uani 1 1 d . . . . .
C47A C 0.6126(3) 0.0399(6) 0.7475(4) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.620011 0.009475 0.771671 0.110 Uiso 1 1 calc R U . . .
C46A C 0.6007(3) 0.0108(6) 0.7094(5) 0.103(4) Uani 1 1 d . . . . .
C50A C 0.6259(3) 0.1561(7) 0.7940(4) 0.084(3) Uani 1 1 d . . . . .
C51A C 0.6293(2) 0.2788(6) 0.8238(3) 0.079(3) Uani 1 1 d . . . . .
C52A C 0.6501(3) 0.2662(6) 0.8639(4) 0.089(3) Uani 1 1 d . . . . .
H52A H 0.656709 0.216955 0.872260 0.107 Uiso 1 1 calc R U . . .
C53A C 0.6621(3) 0.3234(9) 0.8932(4) 0.104(3) Uani 1 1 d . . . . .
H53A H 0.676993 0.313346 0.920622 0.125 Uiso 1 1 calc R U . . .
C54A C 0.6518(3) 0.3926(8) 0.8815(4) 0.105(3) Uani 1 1 d . . . . .
H54A H 0.660348 0.431507 0.900944 0.126 Uiso 1 1 calc R U . . .
C55A C 0.6290(3) 0.4104(7) 0.8415(4) 0.092(3) Uani 1 1 d . . . . .
C59A C 0.6178(2) 0.3560(6) 0.8129(3) 0.082(3) Uani 1 1 d . . . . .
N12A N 0.5952(2) 0.3661(5) 0.7728(3) 0.087(2) Uani 1 1 d . . . . .
C58A C 0.5856(3) 0.4331(7) 0.7625(4) 0.092(3) Uani 1 1 d . . . . .
C57A C 0.5952(3) 0.4953(8) 0.7887(5) 0.106(4) Uani 1 1 d . . . . .
H57A H 0.586366 0.543011 0.779963 0.127 Uiso 1 1 calc R U . . .
C56A C 0.6177(3) 0.4827(8) 0.8269(5) 0.104(4) Uani 1 1 d . . . . .
C60A C 0.5594(3) 0.4430(10) 0.7207(5) 0.116(4) Uani 1 1 d . . . . .
C61A C 0.52740(14) 0.3716(4) 0.6581(2) 0.117(3) Uani 1 1 d G U . . .
C62A C 0.51849(18) 0.4254(4) 0.6272(3) 0.144(4) Uani 1 1 d G U . . .
H62A H 0.525138 0.475170 0.634008 0.173 Uiso 1 1 calc R U . . .
C63A C 0.49984(18) 0.4064(5) 0.5863(2) 0.161(5) Uani 1 1 d G U . . .
H63A H 0.493753 0.443189 0.565146 0.193 Uiso 1 1 calc R U . . .
C64A C 0.49011(15) 0.3336(5) 0.57629(16) 0.163(5) Uani 1 1 d G U . . .
H64A H 0.477370 0.320574 0.548329 0.196 Uiso 1 1 calc R U . . .
C65A C 0.49902(11) 0.2797(4) 0.60720(14) 0.133(4) Uani 1 1 d G U . . .
C69A C 0.51767(10) 0.2987(4) 0.64811(14) 0.111(3) Uani 1 1 d G U . . .
N14A N 0.52658(13) 0.2449(4) 0.67902(15) 0.101(2) Uani 1 1 d G U . . .
C68A C 0.51685(15) 0.1720(4) 0.6690(2) 0.122(3) Uani 1 1 d G U . . .
C67A C 0.49820(17) 0.1530(4) 0.6281(3) 0.136(4) Uani 1 1 d G U . . .
H67A H 0.491553 0.103264 0.621304 0.163 Uiso 1 1 calc R U . . .
C66A C 0.48929(15) 0.2069(5) 0.59721(19) 0.151(5) Uani 1 1 d G U . . .
C70A C 0.5252(3) 0.1207(10) 0.7052(5) 0.109(4) Uani 1 1 d . . . . .
C71A C 0.54464(14) 0.1218(4) 0.78213(19) 0.108(3) Uani 1 1 d G U . . .
C72A C 0.55284(18) 0.0477(3) 0.7900(3) 0.132(4) Uani 1 1 d G U . . .
H72A H 0.546160 0.012953 0.767733 0.158 Uiso 1 1 calc R U . . .
C73A C 0.57080(18) 0.0243(3) 0.8303(3) 0.148(5) Uani 1 1 d G U . . .
H73A H 0.576405 -0.026358 0.835647 0.177 Uiso 1 1 calc R U . . .
C74A C 0.58058(16) 0.0751(3) 0.8628(2) 0.139(4) Uani 1 1 d G U . . .
H74A H 0.592855 0.059129 0.890386 0.166 Uiso 1 1 calc R U . . .
C75A C 0.57238(11) 0.1492(3) 0.85499(17) 0.116(3) Uani 1 1 d G U . . .
C79A C 0.55442(10) 0.1726(3) 0.81465(16) 0.103(3) Uani 1 1 d G U . . .
N16A N 0.54622(12) 0.2467(3) 0.80682(18) 0.101(2) Uani 1 1 d G U . . .
C78A C 0.55599(15) 0.2975(3) 0.8393(2) 0.106(3) Uani 1 1 d G U . . .
C77A C 0.57396(16) 0.2741(4) 0.8797(2) 0.118(3) Uani 1 1 d G U . . .
H77A H 0.580637 0.308845 0.901900 0.142 Uiso 1 1 calc R U . . .
C76A C 0.58215(15) 0.2000(4) 0.88750(16) 0.122(4) Uani 1 1 d G U . . .
C80A C 0.5439(4) 0.3766(10) 0.8277(7) 0.130(6) Uani 1 1 d . . . . .
N1A N 0.7677(3) 0.1854(5) 0.7355(3) 0.095(3) Uani 1 1 d . . . . .
N3A N 0.7004(2) 0.3817(5) 0.6775(3) 0.085(2) Uani 1 1 d . . . . .
H3AA H 0.704447 0.335821 0.686280 0.103 Uiso 1 1 calc R U . . .
N5A N 0.67249(18) 0.1486(4) 0.6922(3) 0.083(2) Uani 1 1 d . . . . .
H5A H 0.672410 0.196241 0.697201 0.099 Uiso 1 1 calc R U . . .
N7A N 0.67244(19) 0.3579(5) 0.7663(3) 0.078(2) Uani 1 1 d . . . . .
H7AA H 0.663507 0.323715 0.747421 0.094 Uiso 1 1 calc R U . . .
N9A N 0.59507(19) 0.2529(6) 0.6549(3) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.605723 0.261413 0.681576 0.112 Uiso 1 1 calc R U . . .
N11A N 0.61908(19) 0.2289(5) 0.7929(3) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.606137 0.245981 0.768533 0.099 Uiso 1 1 calc R U . . .
N13A N 0.5500(2) 0.3793(7) 0.6977(3) 0.111(3) Uani 1 1 d . . . . .
H13B H 0.559661 0.338452 0.709888 0.133 Uiso 1 1 calc R U . . .
N15A N 0.53211(19) 0.1520(6) 0.7417(4) 0.103(3) Uani 1 1 d . . . . .
H15A H 0.528280 0.199764 0.740744 0.124 Uiso 0.5 1 calc R U P A 2
O1A O 0.7821(3) 0.2095(5) 0.7131(3) 0.134(3) Uani 1 1 d . . . . .
O2A O 0.7493(2) 0.1356(6) 0.7276(3) 0.134(3) Uani 1 1 d . . . . .
O3A O 0.71315(18) 0.5001(4) 0.7019(2) 0.106(2) Uani 1 1 d . . . . .
O4A O 0.65676(18) 0.0696(4) 0.6376(2) 0.102(2) Uani 1 1 d . . . . .
O5A O 0.70687(17) 0.3685(4) 0.8337(2) 0.096(2) Uani 1 1 d . . . . .
O6A O 0.5748(2) 0.3127(4) 0.5916(3) 0.108(2) Uani 1 1 d . . . . .
O7A O 0.63989(15) 0.1204(4) 0.8250(2) 0.0899(19) Uani 1 1 d . . . . .
O8A O 0.5479(2) 0.5057(5) 0.7103(3) 0.137(3) Uani 1 1 d . . . . .
O9A O 0.5235(2) 0.0557(7) 0.6983(3) 0.138(3) Uani 1 1 d . . . . .
O10A O 0.5565(2) 0.4224(6) 0.8542(4) 0.147(4) Uani 1 1 d . . . . .
O11A O 0.5229(3) 0.3860(5) 0.7914(3) 0.147(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67308(15) -0.0272(4) 0.93660(17) 0.226(2) Uani 1 1 d D . . . .
Cl2 Cl 0.64705(12) -0.0822(3) 0.85379(16) 0.1811(17) Uani 1 1 d D . . . .
C1R C 0.6650(4) -0.0053(4) 0.88429(17) 0.161(6) Uani 1 1 d D . . . .
O1W O 0.5465(3) 0.6780(7) 0.7464(3) 0.174(4) Uiso 1 1 d . . . . .
O2W O 0.5332(4) 0.5587(10) 0.8353(6) 0.272(7) Uiso 1 1 d . . . . .
O1_1 O 0.78054(17) 0.4400(4) 0.8566(2) 0.103(2) Uiso 1 1 d D . . . .
C1_1 C 0.7689(3) 0.5117(5) 0.8596(3) 0.102(3) Uiso 1 1 d D . . . .
C2_1 C 0.7805(3) 0.5284(7) 0.9057(3) 0.144(5) Uiso 1 1 d D . . . .
C3_1 C 0.7655(4) 0.4798(7) 0.9296(4) 0.156(5) Uiso 1 1 d D . . . .
C4_1 C 0.7732(5) 0.6096(7) 0.9072(6) 0.203(7) Uiso 1 1 d D . . . .
O1_2 O 0.6146(3) 0.2543(7) 0.5145(4) 0.172(2) Uiso 1 1 d D . . . .
C1_2 C 0.6066(4) 0.1857(8) 0.4937(4) 0.172(2) Uiso 1 1 d D . . . .
C2_2 C 0.5983(3) 0.1928(7) 0.4472(4) 0.172(2) Uiso 1 1 d D . . . .
C3_2 C 0.5932(4) 0.1146(7) 0.4308(5) 0.172(2) Uiso 1 1 d D . . . .
C4_2 C 0.5660(3) 0.2333(8) 0.4320(5) 0.172(2) Uiso 1 1 d D . . . .
O1_3 O 0.73054(18) 0.1008(4) 0.8770(2) 0.112(2) Uiso 1 1 d D . . . .
C1_3 C 0.7416(3) 0.1375(6) 0.9164(3) 0.117(4) Uiso 1 1 d D . . . .
C2_3 C 0.7574(2) 0.0843(6) 0.9518(3) 0.115(4) Uiso 1 1 d D . . . .
C3_3 C 0.7854(3) 0.0431(8) 0.9463(5) 0.165(6) Uiso 1 1 d D . . . .
C4_3 C 0.7678(4) 0.1247(8) 0.9930(4) 0.157(5) Uiso 1 1 d D . . . .
O1_4 O 0.6026(2) 0.5828(5) 0.6376(3) 0.124(2) Uiso 1 1 d D . . . .
C1_4 C 0.5838(3) 0.5919(6) 0.5946(3) 0.124(4) Uiso 1 1 d D . . . .
C2_4 C 0.5822(4) 0.6732(6) 0.5841(4) 0.204(7) Uiso 1 1 d D . . . .
C3_4 C 0.5672(5) 0.6849(12) 0.5375(4) 0.209(8) Uiso 1 1 d D . . . .
C4_4 C 0.5648(4) 0.7143(8) 0.6080(4) 0.159(5) Uiso 1 1 d D . . . .
O1_5 O 0.59880(18) -0.0629(4) 0.7023(2) 0.111(2) Uiso 1 1 d D . . . .
C1_5 C 0.6126(3) -0.1083(6) 0.7377(3) 0.125(4) Uiso 1 1 d D . . . .
C2_5 C 0.6147(3) -0.1848(6) 0.7213(4) 0.151(5) Uiso 1 1 d D . . . .
C3_5 C 0.6378(3) -0.1877(9) 0.6979(4) 0.156(5) Uiso 1 1 d D . . . .
C4_5 C 0.6271(5) -0.2333(10) 0.7596(5) 0.199(7) Uiso 1 1 d D . . . .
O1_6 O 0.6313(3) 0.5361(7) 0.8570(4) 0.165(2) Uiso 1 1 d D . . . .
C1_6 C 0.6220(3) 0.6113(7) 0.8462(4) 0.165(2) Uiso 1 1 d D . . . .
C2_6 C 0.6473(3) 0.6570(7) 0.8790(4) 0.165(2) Uiso 1 1 d D . . . .
C3_6 C 0.6822(3) 0.6379(9) 0.8850(5) 0.165(2) Uiso 1 1 d D . . . .
C4_6 C 0.6405(4) 0.7377(7) 0.8683(5) 0.165(2) Uiso 1 1 d D . . . .
O1_7 O 0.4704(4) 0.1830(10) 0.5569(5) 0.227(4) Uiso 1 1 d D . . . .
C1_7 C 0.4602(5) 0.1090(11) 0.5465(5) 0.227(4) Uiso 1 1 d D . . . .
C2_7 C 0.4352(4) 0.0988(9) 0.5031(5) 0.227(4) Uiso 1 1 d D . . . .
C3_7 C 0.4210(5) 0.0219(10) 0.4981(7) 0.227(4) Uiso 1 1 d D . . . .
C4_7 C 0.4609(4) 0.1040(12) 0.4837(6) 0.227(4) Uiso 1 1 d D . . . .
O1_8 O 0.6021(2) 0.1766(5) 0.9262(3) 0.140(3) Uiso 1 1 d D . . . .
C1_8 C 0.6167(3) 0.2316(7) 0.9563(4) 0.142(5) Uiso 1 1 d D . . . .
C2_8 C 0.6431(3) 0.1926(9) 0.9913(4) 0.197(7) Uiso 1 1 d D . . . .
C3_8 C 0.6683(4) 0.1608(10) 0.9757(5) 0.183(6) Uiso 1 1 d D . . . .
C4_8 C 0.6561(5) 0.2516(11) 1.0242(6) 0.232(9) Uiso 1 1 d 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'
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
C60A K1 Hg1 57.5(3) . . ?
C60A K1 Hg1 75.8(3) 2_656 . ?
C60A K1 C60A 133.3(6) 2_656 . ?
O8A K1 Hg1 77.0(2) . . ?
O8A K1 Hg1 94.6(2) 2_656 . ?
O8A K1 C60A 151.2(4) 2_656 . ?
O8A K1 C60A 151.2(4) . 2_656 ?
O8A K1 C60A 20.8(2) . . ?
O8A K1 C60A 20.8(3) 2_656 2_656 ?
O8A K1 O8A 171.6(4) . 2_656 ?
O11A K1 Hg1 33.6(3) 2_656 . ?
O11A K1 Hg1 30.2(2) . . ?
O11A K1 C60A 71.4(4) . 2_656 ?
O11A K1 C60A 71.4(4) 2_656 . ?
O11A K1 C60A 68.8(3) 2_656 2_656 ?
O11A K1 C60A 68.8(3) . . ?
O11A K1 O8A 89.4(3) 2_656 2_656 ?
O11A K1 O8A 83.3(3) 2_656 . ?
O11A K1 O8A 89.4(3) . . ?
O11A K1 O8A 83.4(3) . 2_656 ?
O11A K1 O11A 61.5(5) . 2_656 ?
O11A K1 O2W 75.0(4) 2_656 2_656 ?
O11A K1 O2W 135.0(5) 2_656 . ?
O11A K1 O2W 75.0(4) . . ?
O11A K1 O2W 135.0(5) . 2_656 ?
O2W K1 Hg1 105.1(4) . . ?
O2W K1 Hg1 104.7(4) 2_656 . ?
O2W K1 C60A 104.4(5) 2_656 2_656 ?
O2W K1 C60A 87.6(4) . 2_656 ?
O2W K1 C60A 104.4(5) . . ?
O2W K1 C60A 87.6(4) 2_656 . ?
O2W K1 O8A 73.9(4) 2_656 . ?
O2W K1 O8A 108.4(4) 2_656 2_656 ?
O2W K1 O8A 73.9(4) . 2_656 ?
O2W K1 O8A 108.4(4) . . ?
O2W K1 O2W 149.8(8) . 2_656 ?
N14A Hg1 K1 111.75(14) . . ?
N16A Hg1 K1 109.99(17) . . ?
N16A Hg1 N14A 119.13(19) . . ?
N16A Hg1 N15A 69.8(3) . . ?
N16A Hg1 O11A 73.9(3) . . ?
N15A Hg1 K1 169.67(18) . . ?
N15A Hg1 N14A 61.6(3) . . ?
O11A Hg1 K1 36.6(2) . . ?
O11A Hg1 N14A 138.9(3) . . ?
O11A Hg1 N15A 143.5(4) . . ?
C2A C1A C9A 123.0(11) . . ?
C2A C1A N1A 119.6(10) . . ?
C9A C1A N1A 117.2(10) . . ?
C1A C2A H2A 119.8 . . ?
C1A C2A C3A 120.5(12) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(11) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 120.9(11) . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C9A 119.6(11) . . ?
C4A C5A C6A 125.0(12) . . ?
C9A C5A C6A 115.4(11) . . ?
C1A C9A C5A 116.4(10) . . ?
N2A C9A C1A 120.0(10) . . ?
N2A C9A C5A 123.4(10) . . ?
C8A N2A C9A 117.0(10) . . ?
N2A C8A C7A 124.6(10) . . ?
N2A C8A C10A 114.0(10) . . ?
C7A C8A C10A 121.3(10) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A C8A 119.0(10) . . ?
C6A C7A H7A 120.5 . . ?
C7A C6A C5A 120.4(10) . . ?
C7A C6A O1_1 124.5(11) . . ?
O1_1 C6A C5A 115.0(11) . . ?
N3A C10A C8A 114.5(10) . . ?
O3A C10A C8A 121.2(11) . . ?
O3A C10A N3A 124.2(11) . . ?
C19A C11A C12A 120.6(11) . . ?
C19A C11A N3A 117.3(10) . . ?
N3A C11A C12A 122.0(11) . . ?
C11A C12A H12A 121.7 . . ?
C13A C12A C11A 116.6(12) . . ?
C13A C12A H12A 121.7 . . ?
C12A C13A H13A 117.9 . . ?
C14A C13A C12A 124.1(11) . . ?
C14A C13A H13A 117.9 . . ?
C13A C14A H14A 122.0 . . ?
C13A C14A C15A 116.0(12) . . ?
C15A C14A H14A 122.0 . . ?
C14A C15A C16A 122.8(13) . . ?
C19A C15A C14A 121.8(12) . . ?
C19A C15A C16A 115.3(11) . . ?
C11A C19A C15A 120.7(11) . . ?
C11A C19A N4A 117.5(11) . . ?
C15A C19A N4A 121.8(11) . . ?
C18A N4A C19A 118.5(10) . . ?
N4A C18A C17A 125.1(10) . . ?
N4A C18A C20A 117.2(11) . . ?
C17A C18A C20A 117.5(11) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 119.9(13) . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A C15A 119.3(12) . . ?
C17A C16A O1_2 129.4(14) . . ?
O1_2 C16A C15A 111.4(13) . . ?
N5A C20A C18A 112.1(10) . . ?
O4A C20A C18A 122.1(11) . . ?
O4A C20A N5A 125.8(10) . . ?
C22A C21A C29A 120.3(10) . . ?
C22A C21A N5A 121.8(11) . . ?
N5A C21A C29A 117.8(9) . . ?
C21A C22A H22A 120.9 . . ?
C21A C22A C23A 118.3(11) . . ?
C23A C22A H22A 120.9 . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A C22A 122.2(11) . . ?
C24A C23A H23A 118.9 . . ?
C23A C24A H24A 120.8 . . ?
C23A C24A C25A 118.3(11) . . ?
C25A C24A H24A 120.8 . . ?
C29A C25A C24A 118.5(11) . . ?
C29A C25A C26A 118.9(10) . . ?
C26A C25A C24A 122.6(12) . . ?
C25A C29A C21A 122.1(10) . . ?
C25A C29A N6A 122.0(10) . . ?
N6A C29A C21A 115.9(9) . . ?
C28A N6A C29A 115.9(9) . . ?
N6A C28A C27A 125.4(10) . . ?
N6A C28A C30A 115.4(10) . . ?
C27A C28A C30A 119.1(11) . . ?
C28A C27A H27A 121.1 . . ?
C26A C27A C28A 117.7(11) . . ?
C26A C27A H27A 121.1 . . ?
C27A C26A C25A 120.1(10) . . ?
C27A C26A O1_3 122.6(12) . . ?
O1_3 C26A C25A 117.2(12) . . ?
N7A C30A C28A 115.3(10) . . ?
O5A C30A C28A 118.3(11) . . ?
O5A C30A N7A 126.4(10) . . ?
C32A C31A C39A 117.5(10) . . ?
N7A C31A C32A 125.5(11) . . ?
N7A C31A C39A 116.9(9) . . ?
C31A C32A H32A 119.2 . . ?
C33A C32A C31A 121.6(11) . . ?
C33A C32A H32A 119.2 . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A C32A 120.7(11) . . ?
C34A C33A H33A 119.6 . . ?
C33A C34A H34A 119.2 . . ?
C33A C34A C35A 121.6(12) . . ?
C35A C34A H34A 119.2 . . ?
C34A C35A C39A 122.5(12) . . ?
C34A C35A C36A 126.5(12) . . ?
C36A C35A C39A 111.0(11) . . ?
C35A C39A C31A 116.0(11) . . ?
N8A C39A C31A 117.1(10) . . ?
N8A C39A C35A 126.9(11) . . ?
C38A N8A C39A 116.8(9) . . ?
N8A C38A C37A 123.2(11) . . ?
N8A C38A C40A 116.9(10) . . ?
C37A C38A C40A 119.9(12) . . ?
C38A C37A H37A 120.8 . . ?
C36A C37A C38A 118.5(12) . . ?
C36A C37A H37A 120.8 . . ?
C37A C36A C35A 123.3(11) . . ?
C37A C36A O1_4 122.4(13) . . ?
O1_4 C36A C35A 114.2(12) . . ?
N9A C40A C38A 112.8(11) . . ?
O6A C40A C38A 122.6(12) . . ?
O6A C40A N9A 124.6(13) . . ?
C42A C41A C49A 122.9(12) . . ?
C42A C41A N9A 124.0(12) . . ?
C49A C41A N9A 113.0(10) . . ?
C41A C42A H42A 120.9 . . ?
C41A C42A C43A 118.1(12) . . ?
C43A C42A H42A 120.9 . . ?
C42A C43A H43A 119.1 . . ?
C44A C43A C42A 121.8(12) . . ?
C44A C43A H43A 119.1 . . ?
C43A C44A H44A 120.5 . . ?
C43A C44A C45A 119.1(13) . . ?
C45A C44A H44A 120.5 . . ?
C44A C45A C46A 123.8(13) . . ?
C49A C45A C44A 119.3(13) . . ?
C49A C45A C46A 116.8(11) . . ?
C45A C49A C41A 118.2(11) . . ?
N10A C49A C41A 118.2(10) . . ?
N10A C49A C45A 123.4(11) . . ?
C48A N10A C49A 119.0(9) . . ?
N10A C48A C47A 122.2(10) . . ?
N10A C48A C50A 118.7(9) . . ?
C47A C48A C50A 119.0(10) . . ?
C48A C47A H47A 121.4 . . ?
C46A C47A C48A 117.2(10) . . ?
C46A C47A H47A 121.4 . . ?
C47A C46A C45A 121.2(10) . . ?
C47A C46A O1_5 122.9(13) . . ?
O1_5 C46A C45A 115.9(12) . . ?
N11A C50A C48A 112.9(10) . . ?
O7A C50A C48A 121.2(11) . . ?
O7A C50A N11A 125.9(10) . . ?
C52A C51A C59A 116.8(10) . . ?
N11A C51A C52A 126.6(11) . . ?
N11A C51A C59A 116.5(9) . . ?
C51A C52A H52A 118.7 . . ?
C51A C52A C53A 122.6(12) . . ?
C53A C52A H52A 118.7 . . ?
C52A C53A H53A 120.9 . . ?
C54A C53A C52A 118.2(12) . . ?
C54A C53A H53A 120.9 . . ?
C53A C54A H54A 118.4 . . ?
C53A C54A C55A 123.2(12) . . ?
C55A C54A H54A 118.4 . . ?
C54A C55A C56A 125.8(13) . . ?
C59A C55A C54A 118.9(12) . . ?
C59A C55A C56A 115.2(12) . . ?
C55A C59A C51A 120.1(11) . . ?
C55A C59A N12A 124.5(11) . . ?
N12A C59A C51A 115.4(10) . . ?
C58A N12A C59A 116.2(10) . . ?
N12A C58A C57A 125.7(12) . . ?
N12A C58A C60A 116.1(13) . . ?
C57A C58A C60A 117.9(13) . . ?
C58A C57A H57A 122.2 . . ?
C56A C57A C58A 115.7(13) . . ?
C56A C57A H57A 122.2 . . ?
C57A C56A C55A 122.5(12) . . ?
C57A C56A O1_6 125.2(14) . . ?
O1_6 C56A C55A 112.2(14) . . ?
C58A C60A K1 99.7(7) . . ?
N13A C60A K1 113.6(8) . . ?
N13A C60A C58A 114.9(12) . . ?
O8A C60A K1 56.3(6) . . ?
O8A C60A C58A 118.7(16) . . ?
O8A C60A N13A 126.5(14) . . ?
C62A C61A C69A 120.0 . . ?
N13A C61A C62A 126.1(6) . . ?
N13A C61A C69A 112.9(6) . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C69A C65A C64A 120.0 . . ?
C65A C69A C61A 120.0 . . ?
N14A C69A C61A 120.0 . . ?
N14A C69A C65A 120.0 . . ?
C69A N14A Hg1 112.8(2) . . ?
C69A N14A C68A 120.0 . . ?
C68A N14A Hg1 109.4(2) . . ?
N14A C68A C67A 120.0 . . ?
N14A C68A C70A 115.1(8) . . ?
C67A C68A C70A 124.6(8) . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C65A C66A O1_7 123.7(8) . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A O1_7 116.3(9) . . ?
N15A C70A C68A 115.7(14) . . ?
O9A C70A C68A 117.8(14) . . ?
O9A C70A N15A 126.4(15) . . ?
C72A C71A C79A 120.0 . . ?
C72A C71A N15A 123.1(6) . . ?
C79A C71A N15A 115.8(6) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C79A 120.0 . . ?
C75A C79A C71A 120.0 . . ?
N16A C79A C71A 120.0 . . ?
N16A C79A C75A 120.0 . . ?
C79A N16A Hg1 121.9(3) . . ?
C78A N16A Hg1 117.8(3) . . ?
C78A N16A C79A 120.0 . . ?
N16A C78A C77A 120.0 . . ?
N16A C78A C80A 115.6(10) . . ?
C77A C78A C80A 124.3(10) . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
O1_8 C76A C75A 118.6(6) . . ?
O1_8 C76A C77A 121.1(6) . . ?
O10A C80A C78A 115.1(16) . . ?
O10A C80A O11A 128.4(17) . . ?
O11A C80A C78A 116.4(18) . . ?
O1A N1A C1A 116.8(9) . . ?
O2A N1A C1A 117.0(10) . . ?
O2A N1A O1A 126.1(10) . . ?
C10A N3A C11A 133.4(9) . . ?
C10A N3A H3AA 113.3 . . ?
C11A N3A H3AA 113.3 . . ?
C20A N5A C21A 130.8(9) . . ?
C20A N5A H5A 114.6 . . ?
C21A N5A H5A 114.6 . . ?
C30A N7A C31A 131.1(9) . . ?
C30A N7A H7AA 114.4 . . ?
C31A N7A H7AA 114.4 . . ?
C40A N9A C41A 128.8(10) . . ?
C40A N9A H9A 115.6 . . ?
C41A N9A H9A 115.6 . . ?
C50A N11A H11A 115.6 . . ?
C51A N11A C50A 128.8(9) . . ?
C51A N11A H11A 115.6 . . ?
C60A N13A H13B 115.9 . . ?
C61A N13A C60A 128.1(10) . . ?
C61A N13A H13B 115.9 . . ?
C70A N15A Hg1 120.1(10) . . ?
C70A N15A C71A 130.7(11) . . ?
C70A N15A H15A 114.6 . . ?
C71A N15A Hg1 108.5(7) . . ?
C71A N15A H15A 114.6 . . ?
C60A O8A K1 102.8(7) . . ?
Hg1 O11A K1 113.1(4) . . ?
C80A O11A K1 128.5(11) . . ?
C80A O11A Hg1 115.4(11) . . ?
Cl2 C1R Cl1 108.4(5) . . ?
C6A O1_1 C1_1 117.5(8) . . ?
O1_1 C1_1 C2_1 105.6(8) . . ?
C3_1 C2_1 C1_1 114.1(10) . . ?
C3_1 C2_1 C4_1 114.0(10) . . ?
C4_1 C2_1 C1_1 103.7(11) . . ?
C16A O1_2 C1_2 115.2(12) . . ?
O1_2 C1_2 C2_2 112.4(13) . . ?
C1_2 C2_2 C3_2 105.2(12) . . ?
C1_2 C2_2 C4_2 104.1(13) . . ?
C4_2 C2_2 C3_2 109.5(10) . . ?
C26A O1_3 C1_3 119.9(9) . . ?
O1_3 C1_3 C2_3 111.6(8) . . ?
C3_3 C2_3 C1_3 111.7(10) . . ?
C3_3 C2_3 C4_3 112.1(9) . . ?
C4_3 C2_3 C1_3 110.0(9) . . ?
C36A O1_4 C1_4 119.6(10) . . ?
O1_4 C1_4 C2_4 108.8(10) . . ?
C1_4 C2_4 C3_4 110.8(13) . . ?
C4_4 C2_4 C1_4 109.8(12) . . ?
C4_4 C2_4 C3_4 113.4(10) . . ?
C46A O1_5 C1_5 116.1(10) . . ?
O1_5 C1_5 C2_5 106.0(9) . . ?
C3_5 C2_5 C1_5 112.1(11) . . ?
C3_5 C2_5 C4_5 110.2(9) . . ?
C4_5 C2_5 C1_5 105.0(11) . . ?
C56A O1_6 C1_6 117.8(12) . . ?
O1_6 C1_6 C2_6 105.3(11) . . ?
C3_6 C2_6 C1_6 114.2(12) . . ?
C3_6 C2_6 C4_6 111.0(9) . . ?
C4_6 C2_6 C1_6 108.7(12) . . ?
C66A O1_7 C1_7 124.0(14) . . ?
O1_7 C1_7 C2_7 114.4(16) . . ?
C3_7 C2_7 C1_7 110.4(17) . . ?
C4_7 C2_7 C1_7 92.2(15) . . ?
C4_7 C2_7 C3_7 110.6(11) . . ?
C76A O1_8 C1_8 117.0(9) . . ?
O1_8 C1_8 C2_8 105.5(11) . . ?
C3_8 C2_8 C1_8 110.1(13) . . ?
C3_8 C2_8 C4_8 114.4(11) . . ?
C4_8 C2_8 C1_8 103.8(14) . . ?
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
K1 Hg1 4.265(4) . ?
K1 C60A 3.401(12) 2_656 ?
K1 C60A 3.401(12) . ?
K1 O8A 2.904(9) 2_656 ?
K1 O8A 2.904(9) . ?
K1 O11A 2.768(10) 2_656 ?
K1 O11A 2.768(10) . ?
K1 O2W 2.862(18) 2_656 ?
K1 O2W 2.862(18) . ?
Hg1 N14A 2.670(5) . ?
Hg1 N16A 2.149(5) . ?
Hg1 N15A 2.554(10) . ?
Hg1 O11A 2.336(11) . ?
C1A C2A 1.350(14) . ?
C1A C9A 1.407(14) . ?
C1A N1A 1.509(14) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.365(15) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.396(14) . ?
C5A C9A 1.419(14) . ?
C5A C6A 1.449(15) . ?
C9A N2A 1.359(12) . ?
N2A C8A 1.330(12) . ?
C8A C7A 1.391(14) . ?
C8A C10A 1.502(14) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.336(14) . ?
C6A O1_1 1.355(12) . ?
C10A N3A 1.356(13) . ?
C10A O3A 1.242(12) . ?
C11A C12A 1.457(15) . ?
C11A C19A 1.340(13) . ?
C11A N3A 1.393(12) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(15) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(15) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.425(15) . ?
C15A C19A 1.384(15) . ?
C15A C16A 1.504(18) . ?
C19A N4A 1.391(13) . ?
N4A C18A 1.287(12) . ?
C18A C17A 1.366(15) . ?
C18A C20A 1.543(12) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.316(16) . ?
C16A O1_2 1.402(16) . ?
C20A N5A 1.339(12) . ?
C20A O4A 1.197(11) . ?
C21A C22A 1.378(13) . ?
C21A C29A 1.411(14) . ?
C21A N5A 1.391(12) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.428(15) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.368(16) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.473(15) . ?
C25A C29A 1.352(13) . ?
C25A C26A 1.404(15) . ?
C29A N6A 1.377(11) . ?
N6A C28A 1.335(12) . ?
C28A C27A 1.364(14) . ?
C28A C30A 1.540(14) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.335(14) . ?
C26A O1_3 1.382(12) . ?
C30A N7A 1.319(12) . ?
C30A O5A 1.224(11) . ?
C31A C32A 1.438(14) . ?
C31A C39A 1.472(14) . ?
C31A N7A 1.342(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.389(15) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.344(15) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.367(16) . ?
C35A C39A 1.444(14) . ?
C35A C36A 1.425(16) . ?
C39A N8A 1.332(12) . ?
N8A C38A 1.298(12) . ?
C38A C37A 1.427(15) . ?
C38A C40A 1.504(16) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.320(16) . ?
C36A O1_4 1.376(12) . ?
C40A N9A 1.380(15) . ?
C40A O6A 1.217(13) . ?
C41A C42A 1.315(13) . ?
C41A C49A 1.411(14) . ?
C41A N9A 1.412(13) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.387(16) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.374(16) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(15) . ?
C45A C49A 1.378(14) . ?
C45A C46A 1.439(16) . ?
C49A N10A 1.345(12) . ?
N10A C48A 1.320(12) . ?
C48A C47A 1.457(14) . ?
C48A C50A 1.534(14) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.332(15) . ?
C46A O1_5 1.353(12) . ?
C50A N11A 1.349(13) . ?
C50A O7A 1.206(11) . ?
C51A C52A 1.368(14) . ?
C51A C59A 1.487(14) . ?
C51A N11A 1.344(12) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.408(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.342(16) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.414(16) . ?
C55A C59A 1.352(14) . ?
C55A C56A 1.424(16) . ?
C59A N12A 1.389(12) . ?
N12A C58A 1.291(13) . ?
C58A C57A 1.408(16) . ?
C58A C60A 1.488(17) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.346(16) . ?
C56A O1_6 1.385(15) . ?
C60A N13A 1.375(17) . ?
C60A O8A 1.241(14) . ?
C61A C62A 1.3900 . ?
C61A C69A 1.3900 . ?
C61A N13A 1.370(12) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A C69A 1.3900 . ?
C65A C66A 1.3900 . ?
C69A N14A 1.3900 . ?
N14A C68A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A C70A 1.489(15) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A O1_7 1.401(17) . ?
C70A N15A 1.307(15) . ?
C70A O9A 1.198(15) . ?
C71A C72A 1.3900 . ?
C71A C79A 1.3900 . ?
C71A N15A 1.409(12) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A C79A 1.3900 . ?
C75A C76A 1.3900 . ?
C79A N16A 1.3900 . ?
N16A C78A 1.3900 . ?
C78A C77A 1.3900 . ?
C78A C80A 1.528(16) . ?
C77A H77A 0.9500 . ?
C77A C76A 1.3900 . ?
C76A O1_8 1.369(10) . ?
C80A O10A 1.21(2) . ?
C80A O11A 1.265(18) . ?
N1A O1A 1.241(11) . ?
N1A O2A 1.174(10) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N11A H11A 0.8800 . ?
N13A H13B 0.8800 . ?
N15A H15A 0.8800 . ?
Cl1 C1R 1.749(2) . ?
Cl2 C1R 1.749(2) . ?
O1_1 C1_1 1.413(8) . ?
C1_1 C2_1 1.5100(11) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 C4_1 1.5101(11) . ?
O1_2 C1_2 1.412(9) . ?
C1_2 C2_2 1.5099(11) . ?
C2_2 C3_2 1.5103(11) . ?
C2_2 C4_2 1.5100(11) . ?
O1_3 C1_3 1.425(8) . ?
C1_3 C2_3 1.5103(11) . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
O1_4 C1_4 1.418(8) . ?
C1_4 C2_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
C2_4 C4_4 1.5101(11) . ?
O1_5 C1_5 1.412(8) . ?
C1_5 C2_5 1.5101(11) . ?
C2_5 C3_5 1.5100(11) . ?
C2_5 C4_5 1.5102(11) . ?
O1_6 C1_6 1.431(9) . ?
C1_6 C2_6 1.5101(11) . ?
C2_6 C3_6 1.5100(11) . ?
C2_6 C4_6 1.5100(11) . ?
O1_7 C1_7 1.417(10) . ?
C1_7 C2_7 1.5103(11) . ?
C2_7 C3_7 1.5102(11) . ?
C2_7 C4_7 1.5102(11) . ?
O1_8 C1_8 1.412(9) . ?
C1_8 C2_8 1.5100(11) . ?
C2_8 C3_8 1.5101(11) . ?
C2_8 C4_8 1.5100(11) . ?
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
K1 C60A N13A C61A 68.2(12) . . . . ?
Hg1 N14A C68A C67A 132.6(2) . . . . ?
Hg1 N14A C68A C70A -42.1(5) . . . . ?
Hg1 N16A C78A C77A 173.8(3) . . . . ?
Hg1 N16A C78A C80A -2.6(5) . . . . ?
C1A C2A C3A C4A -3.4(16) . . . . ?
C1A C9A N2A C8A 178.1(8) . . . . ?
C2A C1A C9A C5A 1.2(14) . . . . ?
C2A C1A C9A N2A -173.6(9) . . . . ?
C2A C1A N1A O1A -109.9(11) . . . . ?
C2A C1A N1A O2A 67.0(14) . . . . ?
C2A C3A C4A C5A 5.3(15) . . . . ?
C3A C4A C5A C9A -3.9(14) . . . . ?
C3A C4A C5A C6A 175.5(9) . . . . ?
C4A C5A C9A C1A 0.7(13) . . . . ?
C4A C5A C9A N2A 175.3(8) . . . . ?
C4A C5A C6A C7A -177.6(9) . . . . ?
C4A C5A C6A O1_1 0.9(14) . . . . ?
C5A C9A N2A C8A 3.6(12) . . . . ?
C5A C6A O1_1 C1_1 -172.3(8) . . . . ?
C9A C1A C2A C3A 0.2(15) . . . . ?
C9A C1A N1A O1A 64.8(12) . . . . ?
C9A C1A N1A O2A -118.4(11) . . . . ?
C9A C5A C6A C7A 1.8(13) . . . . ?
C9A C5A C6A O1_1 -179.7(8) . . . . ?
C9A N2A C8A C7A -0.7(12) . . . . ?
C9A N2A C8A C10A -177.2(7) . . . . ?
N2A C8A C7A C6A -1.5(14) . . . . ?
N2A C8A C10A N3A 17.9(11) . . . . ?
N2A C8A C10A O3A -164.3(8) . . . . ?
C8A C7A C6A C5A 0.9(14) . . . . ?
C8A C7A C6A O1_1 -177.5(8) . . . . ?
C8A C10A N3A C11A -176.4(8) . . . . ?
C7A C8A C10A N3A -158.8(8) . . . . ?
C7A C8A C10A O3A 19.1(13) . . . . ?
C7A C6A O1_1 C1_1 6.2(14) . . . . ?
C6A C5A C9A C1A -178.8(8) . . . . ?
C6A C5A C9A N2A -4.1(13) . . . . ?
C6A O1_1 C1_1 C2_1 171.0(8) . . . . ?
C10A C8A C7A C6A 174.7(8) . . . . ?
C11A C12A C13A C14A 3.9(15) . . . . ?
C11A C19A N4A C18A -179.5(9) . . . . ?
C12A C11A C19A C15A 4.3(14) . . . . ?
C12A C11A C19A N4A -173.1(8) . . . . ?
C12A C11A N3A C10A 7.0(15) . . . . ?
C12A C13A C14A C15A -3.7(16) . . . . ?
C13A C14A C15A C19A 3.7(15) . . . . ?
C13A C14A C15A C16A -179.8(10) . . . . ?
C14A C15A C19A C11A -4.2(15) . . . . ?
C14A C15A C19A N4A 173.1(9) . . . . ?
C14A C15A C16A C17A -174.2(11) . . . . ?
C14A C15A C16A O1_2 6.5(15) . . . . ?
C15A C19A N4A C18A 3.2(13) . . . . ?
C15A C16A O1_2 C1_2 168.7(11) . . . . ?
C19A C11A C12A C13A -4.0(14) . . . . ?
C19A C11A N3A C10A -176.3(9) . . . . ?
C19A C15A C16A C17A 2.5(16) . . . . ?
C19A C15A C16A O1_2 -176.8(9) . . . . ?
C19A N4A C18A C17A -1.3(14) . . . . ?
C19A N4A C18A C20A -176.7(7) . . . . ?
N4A C18A C17A C16A 0.1(16) . . . . ?
N4A C18A C20A N5A 13.2(12) . . . . ?
N4A C18A C20A O4A -166.1(9) . . . . ?
C18A C17A C16A C15A -0.8(17) . . . . ?
C18A C17A C16A O1_2 178.3(11) . . . . ?
C18A C20A N5A C21A -170.8(8) . . . . ?
C17A C18A C20A N5A -162.5(8) . . . . ?
C17A C18A C20A O4A 18.2(14) . . . . ?
C17A C16A O1_2 C1_2 -10(2) . . . . ?
C16A C15A C19A C11A 179.1(9) . . . . ?
C16A C15A C19A N4A -3.7(14) . . . . ?
C16A O1_2 C1_2 C2_2 -160.3(12) . . . . ?
C20A C18A C17A C16A 175.5(10) . . . . ?
C21A C22A C23A C24A -1.1(14) . . . . ?
C21A C29A N6A C28A -177.2(7) . . . . ?
C22A C21A C29A C25A 6.5(13) . . . . ?
C22A C21A C29A N6A -174.8(8) . . . . ?
C22A C21A N5A C20A -3.3(14) . . . . ?
C22A C23A C24A C25A 2.5(15) . . . . ?
C23A C24A C25A C29A 0.5(13) . . . . ?
C23A C24A C25A C26A -179.9(9) . . . . ?
C24A C25A C29A C21A -5.0(12) . . . . ?
C24A C25A C29A N6A 176.4(8) . . . . ?
C24A C25A C26A C27A -177.8(9) . . . . ?
C24A C25A C26A O1_3 2.0(13) . . . . ?
C25A C29A N6A C28A 1.5(11) . . . . ?
C25A C26A O1_3 C1_3 -178.3(9) . . . . ?
C29A C21A C22A C23A -3.3(13) . . . . ?
C29A C21A N5A C20A 179.8(8) . . . . ?
C29A C25A C26A C27A 1.8(13) . . . . ?
C29A C25A C26A O1_3 -178.4(8) . . . . ?
C29A N6A C28A C27A 1.7(12) . . . . ?
C29A N6A C28A C30A -174.6(7) . . . . ?
N6A C28A C27A C26A -3.1(14) . . . . ?
N6A C28A C30A N7A 13.0(10) . . . . ?
N6A C28A C30A O5A -168.2(7) . . . . ?
C28A C27A C26A C25A 1.2(13) . . . . ?
C28A C27A C26A O1_3 -178.6(8) . . . . ?
C28A C30A N7A C31A -175.6(8) . . . . ?
C27A C28A C30A N7A -163.6(8) . . . . ?
C27A C28A C30A O5A 15.2(12) . . . . ?
C27A C26A O1_3 C1_3 1.5(14) . . . . ?
C26A C25A C29A C21A 175.4(8) . . . . ?
C26A C25A C29A N6A -3.2(12) . . . . ?
C26A O1_3 C1_3 C2_3 -176.3(8) . . . . ?
C30A C28A C27A C26A 173.2(8) . . . . ?
C31A C32A C33A C34A 1.4(15) . . . . ?
C31A C39A N8A C38A -179.6(7) . . . . ?
C32A C31A C39A C35A 3.6(12) . . . . ?
C32A C31A C39A N8A -176.8(7) . . . . ?
C32A C31A N7A C30A 2.8(15) . . . . ?
C32A C33A C34A C35A -0.5(16) . . . . ?
C33A C34A C35A C39A 1.3(16) . . . . ?
C33A C34A C35A C36A -175.6(10) . . . . ?
C34A C35A C39A C31A -2.9(13) . . . . ?
C34A C35A C39A N8A 177.5(9) . . . . ?
C34A C35A C36A C37A -176.3(11) . . . . ?
C34A C35A C36A O1_4 0.2(15) . . . . ?
C35A C39A N8A C38A 0.0(13) . . . . ?
C35A C36A O1_4 C1_4 175.8(9) . . . . ?
C39A C31A C32A C33A -3.0(13) . . . . ?
C39A C31A N7A C30A 179.8(8) . . . . ?
C39A C35A C36A C37A 6.4(15) . . . . ?
C39A C35A C36A O1_4 -177.0(8) . . . . ?
C39A N8A C38A C37A 4.4(13) . . . . ?
C39A N8A C38A C40A -175.6(8) . . . . ?
N8A C38A C37A C36A -3.1(15) . . . . ?
N8A C38A C40A N9A 13.7(12) . . . . ?
N8A C38A C40A O6A -166.4(9) . . . . ?
C38A C37A C36A C35A -3.0(16) . . . . ?
C38A C37A C36A O1_4 -179.3(8) . . . . ?
C38A C40A N9A C41A -177.3(8) . . . . ?
C37A C38A C40A N9A -166.3(8) . . . . ?
C37A C38A C40A O6A 13.6(14) . . . . ?
C37A C36A O1_4 C1_4 -7.6(15) . . . . ?
C36A C35A C39A C31A 174.5(8) . . . . ?
C36A C35A C39A N8A -5.2(13) . . . . ?
C36A O1_4 C1_4 C2_4 -174.8(10) . . . . ?
C40A C38A C37A C36A 177.0(9) . . . . ?
C41A C42A C43A C44A 2.6(14) . . . . ?
C41A C49A N10A C48A -176.8(8) . . . . ?
C42A C41A C49A C45A 8.4(13) . . . . ?
C42A C41A C49A N10A -177.2(8) . . . . ?
C42A C41A N9A C40A 7.5(14) . . . . ?
C42A C43A C44A C45A -2.2(15) . . . . ?
C43A C44A C45A C49A 4.8(14) . . . . ?
C43A C44A C45A C46A -178.6(9) . . . . ?
C44A C45A C49A C41A -7.6(12) . . . . ?
C44A C45A C49A N10A 178.3(8) . . . . ?
C44A C45A C46A C47A -177.9(10) . . . . ?
C44A C45A C46A O1_5 4.8(14) . . . . ?
C45A C49A N10A C48A -2.7(12) . . . . ?
C45A C46A O1_5 C1_5 172.2(9) . . . . ?
C49A C41A C42A C43A -5.7(13) . . . . ?
C49A C41A N9A C40A -176.3(8) . . . . ?
C49A C45A C46A C47A -1.2(14) . . . . ?
C49A C45A C46A O1_5 -178.5(8) . . . . ?
C49A N10A C48A C47A 3.7(13) . . . . ?
C49A N10A C48A C50A -177.7(7) . . . . ?
N10A C48A C47A C46A -3.5(15) . . . . ?
N10A C48A C50A N11A 14.9(12) . . . . ?
N10A C48A C50A O7A -165.6(9) . . . . ?
C48A C47A C46A C45A 2.2(15) . . . . ?
C48A C47A C46A O1_5 179.3(9) . . . . ?
C48A C50A N11A C51A -171.5(8) . . . . ?
C47A C48A C50A N11A -166.4(8) . . . . ?
C47A C48A C50A O7A 13.1(13) . . . . ?
C47A C46A O1_5 C1_5 -5.0(14) . . . . ?
C46A C45A C49A C41A 175.5(8) . . . . ?
C46A C45A C49A N10A 1.4(13) . . . . ?
C46A O1_5 C1_5 C2_5 -167.0(9) . . . . ?
C50A C48A C47A C46A 177.9(9) . . . . ?
C51A C52A C53A C54A 1.9(15) . . . . ?
C51A C59A N12A C58A -178.3(8) . . . . ?
C52A C51A C59A C55A 2.9(12) . . . . ?
C52A C51A C59A N12A -176.1(7) . . . . ?
C52A C51A N11A C50A 1.7(14) . . . . ?
C52A C53A C54A C55A 1.7(16) . . . . ?
C53A C54A C55A C59A -2.9(15) . . . . ?
C53A C54A C55A C56A -178.8(10) . . . . ?
C54A C55A C59A C51A 0.4(13) . . . . ?
C54A C55A C59A N12A 179.4(8) . . . . ?
C54A C55A C56A C57A -178.2(10) . . . . ?
C54A C55A C56A O1_6 -0.9(14) . . . . ?
C55A C59A N12A C58A 2.7(13) . . . . ?
C55A C56A O1_6 C1_6 179.6(10) . . . . ?
C59A C51A C52A C53A -4.1(13) . . . . ?
C59A C51A N11A C50A 179.5(8) . . . . ?
C59A C55A C56A C57A 5.8(14) . . . . ?
C59A C55A C56A O1_6 -177.0(8) . . . . ?
C59A N12A C58A C57A -2.2(13) . . . . ?
C59A N12A C58A C60A -175.3(8) . . . . ?
N12A C58A C57A C56A 3.7(15) . . . . ?
N12A C58A C60A K1 118.8(8) . . . . ?
N12A C58A C60A N13A -3.0(14) . . . . ?
N12A C58A C60A O8A 175.7(10) . . . . ?
C58A C57A C56A C55A -5.4(14) . . . . ?
C58A C57A C56A O1_6 177.7(9) . . . . ?
C58A C60A N13A C61A -177.9(8) . . . . ?
C58A C60A O8A K1 -82.3(10) . . . . ?
C57A C58A C60A K1 -54.8(10) . . . . ?
C57A C58A C60A N13A -176.6(9) . . . . ?
C57A C58A C60A O8A 2.0(15) . . . . ?
C57A C56A O1_6 C1_6 -3.2(17) . . . . ?
C56A C55A C59A C51A 176.8(8) . . . . ?
C56A C55A C59A N12A -4.3(13) . . . . ?
C56A O1_6 C1_6 C2_6 -163.7(10) . . . . ?
C60A C58A C57A C56A 176.6(9) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C61A C69A N14A Hg1 48.9(3) . . . . ?
C61A C69A N14A C68A 180.0 . . . . ?
C62A C61A C69A C65A 0.0 . . . . ?
C62A C61A C69A N14A 180.0 . . . . ?
C62A C61A N13A C60A 26.6(12) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C69A 0.0 . . . . ?
C63A C64A C65A C66A 180.0 . . . . ?
C64A C65A C69A C61A 0.0 . . . . ?
C64A C65A C69A N14A 180.0 . . . . ?
C64A C65A C66A C67A 180.0 . . . . ?
C64A C65A C66A O1_7 -0.2(9) . . . . ?
C65A C69A N14A Hg1 -131.1(3) . . . . ?
C65A C69A N14A C68A 0.0 . . . . ?
C65A C66A O1_7 C1_7 -179.5(14) . . . . ?
C69A C61A C62A C63A 0.0 . . . . ?
C69A C61A N13A C60A -164.5(9) . . . . ?
C69A C65A C66A C67A 0.0 . . . . ?
C69A C65A C66A O1_7 179.8(9) . . . . ?
C69A N14A C68A C67A 0.0 . . . . ?
C69A N14A C68A C70A -174.7(6) . . . . ?
N14A C68A C67A C66A 0.0 . . . . ?
N14A C68A C70A N15A 18.3(10) . . . . ?
N14A C68A C70A O9A -165.2(8) . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C68A C67A C66A O1_7 -179.8(8) . . . . ?
C68A C70A N15A Hg1 18.7(11) . . . . ?
C68A C70A N15A C71A -171.4(7) . . . . ?
C67A C68A C70A N15A -156.1(7) . . . . ?
C67A C68A C70A O9A 20.4(12) . . . . ?
C67A C66A O1_7 C1_7 0.3(19) . . . . ?
C66A C65A C69A C61A 180.0 . . . . ?
C66A C65A C69A N14A 0.0 . . . . ?
C66A O1_7 C1_7 C2_7 169.4(13) . . . . ?
C70A C68A C67A C66A 174.1(7) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C71A C79A N16A Hg1 6.4(3) . . . . ?
C71A C79A N16A C78A 180.0 . . . . ?
C72A C71A C79A C75A 0.0 . . . . ?
C72A C71A C79A N16A 180.0 . . . . ?
C72A C71A N15A Hg1 172.15(19) . . . . ?
C72A C71A N15A C70A 1.3(11) . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C79A 0.0 . . . . ?
C73A C74A C75A C76A 180.0 . . . . ?
C74A C75A C79A C71A 0.0 . . . . ?
C74A C75A C79A N16A 180.0 . . . . ?
C74A C75A C76A C77A 180.0 . . . . ?
C74A C75A C76A O1_8 5.4(6) . . . . ?
C75A C79A N16A Hg1 -173.6(3) . . . . ?
C75A C79A N16A C78A 0.0 . . . . ?
C75A C76A O1_8 C1_8 167.8(8) . . . . ?
C79A C71A C72A C73A 0.0 . . . . ?
C79A C71A N15A Hg1 -19.8(5) . . . . ?
C79A C71A N15A C70A 169.4(8) . . . . ?
C79A C75A C76A C77A 0.0 . . . . ?
C79A C75A C76A O1_8 -174.6(6) . . . . ?
C79A N16A C78A C77A 0.0 . . . . ?
C79A N16A C78A C80A -176.5(6) . . . . ?
N16A C78A C77A C76A 0.0 . . . . ?
N16A C78A C80A O10A -168.9(9) . . . . ?
N16A C78A C80A O11A 9.2(11) . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C78A C77A C76A O1_8 174.4(6) . . . . ?
C78A C80A O11A K1 -169.7(5) . . . . ?
C78A C80A O11A Hg1 -10.7(12) . . . . ?
C77A C78A C80A O10A 14.8(13) . . . . ?
C77A C78A C80A O11A -167.1(7) . . . . ?
C77A C76A O1_8 C1_8 -6.7(11) . . . . ?
C76A C75A C79A C71A 180.0 . . . . ?
C76A C75A C79A N16A 0.0 . . . . ?
C76A O1_8 C1_8 C2_8 -166.4(9) . . . . ?
C80A C78A C77A C76A 176.1(7) . . . . ?
N1A C1A C2A C3A 174.5(9) . . . . ?
N1A C1A C9A C5A -173.2(8) . . . . ?
N1A C1A C9A N2A 11.9(13) . . . . ?
N3A C11A C12A C13A 172.7(8) . . . . ?
N3A C11A C19A C15A -172.6(8) . . . . ?
N3A C11A C19A N4A 10.1(12) . . . . ?
N5A C21A C22A C23A 179.9(8) . . . . ?
N5A C21A C29A C25A -176.6(8) . . . . ?
N5A C21A C29A N6A 2.1(11) . . . . ?
N7A C31A C32A C33A 174.0(9) . . . . ?
N7A C31A C39A C35A -173.7(8) . . . . ?
N7A C31A C39A N8A 6.0(12) . . . . ?
N9A C41A C42A C43A 170.1(8) . . . . ?
N9A C41A C49A C45A -167.8(7) . . . . ?
N9A C41A C49A N10A 6.6(11) . . . . ?
N11A C51A C52A C53A 173.6(9) . . . . ?
N11A C51A C59A C55A -175.1(8) . . . . ?
N11A C51A C59A N12A 5.9(11) . . . . ?
N13A C60A O8A K1 96.1(12) . . . . ?
N13A C61A C62A C63A 168.1(6) . . . . ?
N13A C61A C69A C65A -169.6(5) . . . . ?
N13A C61A C69A N14A 10.4(5) . . . . ?
N15A C71A C72A C73A 167.5(5) . . . . ?
N15A C71A C79A C75A -168.4(5) . . . . ?
N15A C71A C79A N16A 11.6(5) . . . . ?
O3A C10A N3A C11A 5.8(16) . . . . ?
O4A C20A N5A C21A 8.5(15) . . . . ?
O5A C30A N7A C31A 5.8(15) . . . . ?
O6A C40A N9A C41A 2.9(15) . . . . ?
O7A C50A N11A C51A 9.0(15) . . . . ?
O8A C60A N13A C61A 3.6(19) . . . . ?
O9A C70A N15A Hg1 -157.4(10) . . . . ?
O9A C70A N15A C71A 12.5(18) . . . . ?
O10A C80A O11A K1 8.2(19) . . . . ?
O10A C80A O11A Hg1 167.1(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 -65.6(12) . . . . ?
O1_1 C1_1 C2_1 C4_1 169.7(10) . . . . ?
O1_2 C1_2 C2_2 C3_2 175.4(12) . . . . ?
O1_2 C1_2 C2_2 C4_2 -69.5(15) . . . . ?
O1_3 C1_3 C2_3 C3_3 56.7(13) . . . . ?
O1_3 C1_3 C2_3 C4_3 -178.2(9) . . . . ?
O1_4 C1_4 C2_4 C3_4 170.8(11) . . . . ?
O1_4 C1_4 C2_4 C4_4 -63.2(14) . . . . ?
O1_5 C1_5 C2_5 C3_5 64.5(13) . . . . ?
O1_5 C1_5 C2_5 C4_5 -175.9(10) . . . . ?
O1_6 C1_6 C2_6 C3_6 52.1(16) . . . . ?
O1_6 C1_6 C2_6 C4_6 176.6(11) . . . . ?
O1_7 C1_7 C2_7 C3_7 -168.7(16) . . . . ?
O1_7 C1_7 C2_7 C4_7 78.4(19) . . . . ?
O1_8 C1_8 C2_8 C3_8 61.9(15) . . . . ?
O1_8 C1_8 C2_8 C4_8 -175.2(12) . . . . ?
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 -0.266 -0.539 -0.604 6704.4 1169.4 ?
2 0.241 0.305 0.564 27.8 0.0 ?
3 0.241 0.695 0.064 27.8 0.0 ?
4 0.259 0.195 0.436 27.8 0.0 ?
5 0.259 0.805 0.936 27.8 0.0 ?
6 0.741 0.195 0.064 27.8 0.0 ?
7 0.741 0.805 0.564 27.8 0.0 ?
8 0.759 0.305 0.936 27.8 0.0 ?
9 0.759 0.695 0.436 27.8 0.0 ?
