#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:44:55 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134780.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_7134780
loop_
_publ_author_name
'Evans, Matthew J.'
'Jones, Cameron'
_publ_section_title
;
 Unsymmetrical bis(anilido)xanthene ligands: development and use in the
 preparation of magnesium diamide complexes.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11814
_journal_page_last               11817
_journal_paper_doi               10.1039/d5cc03202d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C164 H202 K6 Mg2 N4 O2'
_chemical_formula_weight         2544.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     fmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.86(3)
_cell_angle_beta                 104.61(3)
_cell_angle_gamma                93.90(3)
_cell_formula_units_Z            1
_cell_length_a                   13.650(3)
_cell_length_b                   16.680(3)
_cell_length_c                   24.090(5)
_cell_measurement_reflns_used    97564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      0.906
_cell_volume                     5105(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97564
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.906
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         20409
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0890
_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)+(0.1794P)²+2.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14278
_reflns_number_total             20409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03202d2.cif
_cod_data_source_block           cj1747
_cod_depositor_comments
'Adding full bibliography for 7134774--7134781.cif.'
_cod_database_code               7134780
_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_min   0.981
_shelx_estimated_absorpt_t_max   0.991
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_smtbx_masks_special_details
;
The unit cell contains 12 benzene solvates that were poorly ordered, such 
that a suitable crystallographic model could not be derived. Consequently,
these solvates were treated as a diffuse contribution to the overall 
scattering without specific atom positions using the Olex2 implementation of
SQUEEZE (Acta Cryst. (2015). C71, 9-18), also known as Solvent Mask. 
(Acta Cryst. A 1990, A46, 194., J. Appl. Cryst., 42: 339-341. & J. Molec. 
Biol. 1994, 243, 100).
;
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
K1 K 0.94391(6) 0.29340(5) 0.40315(3) 0.0645(2) Uani 1 1 d . . . . .
K3 K 1.11373(6) 0.45566(5) 0.63817(3) 0.0646(2) Uani 1 1 d . . . . .
K2 K 0.49709(6) 0.24387(6) 0.22679(4) 0.0768(2) Uani 1 1 d . . . . .
Mg1 Mg 0.78071(8) 0.30428(6) 0.26761(5) 0.0550(3) Uani 1 1 d . . . . .
O1 O 0.72536(17) 0.24914(15) 0.17360(10) 0.0652(6) Uani 1 1 d . . . . .
N1 N 0.66418(19) 0.37575(16) 0.23314(11) 0.0550(6) Uani 1 1 d . . . . .
N2 N 0.9004(2) 0.24149(17) 0.24005(12) 0.0578(6) Uani 1 1 d . . . . .
C2 C 0.6408(2) 0.5033(2) 0.30356(14) 0.0562(7) Uani 1 1 d . . . . .
C1 C 0.6734(2) 0.4641(2) 0.25396(13) 0.0547(7) Uani 1 1 d . . . . .
C49 C 1.0691(2) 0.2965(2) 0.30871(15) 0.0586(7) Uani 1 1 d . . . . .
C65 C 1.0061(2) 0.4613(2) 0.50590(13) 0.0546(7) Uani 1 1 d . . . . .
C26 C 0.6096(2) 0.3434(2) 0.17351(14) 0.0591(7) Uani 1 1 d . . . . .
C6 C 0.7244(2) 0.5149(2) 0.22670(14) 0.0593(7) Uani 1 1 d . . . . .
C36 C 0.8807(2) 0.1960(2) 0.18279(15) 0.0592(7) Uani 1 1 d . . . . .
C27 C 0.5217(3) 0.3714(2) 0.14303(15) 0.0615(8) Uani 1 1 d . . . . .
H27 H 0.496017 0.417377 0.163787 0.074 Uiso 1 1 calc R U . . .
C56 C 1.0651(3) 0.3774(2) 0.28939(15) 0.0621(8) Uani 1 1 d . . . . .
H56 H 0.991495 0.381700 0.272352 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9887(2) 0.2299(2) 0.28099(14) 0.0569(7) Uani 1 1 d . . . . .
C25 C 0.6400(2) 0.2736(2) 0.14052(15) 0.0627(8) Uani 1 1 d . . . . .
C37 C 0.7849(3) 0.1996(2) 0.14404(15) 0.0627(8) Uani 1 1 d . . . . .
C70 C 0.9286(3) 0.4108(2) 0.51927(14) 0.0584(7) Uani 1 1 d . . . . .
H70 H 0.864879 0.430508 0.519204 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5921(3) 0.4519(2) 0.33539(14) 0.0580(7) Uani 1 1 d . . . . .
H7 H 0.621681 0.398234 0.330932 0.070 Uiso 1 1 calc R U . . .
C69 C 0.9433(3) 0.3359(2) 0.53197(15) 0.0655(8) Uani 1 1 d . . . . .
H69 H 0.889712 0.306324 0.540765 0.079 Uiso 1 1 calc R U . . .
C45 C 0.9971(3) 0.1545(2) 0.29829(15) 0.0612(8) Uani 1 1 d . . . . .
C48 C 1.1534(3) 0.2879(2) 0.35284(15) 0.0611(8) Uani 1 1 d . . . . .
H48 H 1.205964 0.333796 0.371792 0.073 Uiso 1 1 calc R U . . .
C66 C 1.0994(2) 0.4223(2) 0.50566(14) 0.0580(7) Uani 1 1 d . . . . .
H66 H 1.153640 0.450493 0.496511 0.070 Uiso 1 1 calc R U . . .
C19 C 0.7727(3) 0.4767(2) 0.17805(15) 0.0641(8) Uani 1 1 d . . . . .
H19 H 0.767492 0.415528 0.174514 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7335(3) 0.6004(2) 0.24571(16) 0.0650(8) Uani 1 1 d . . . . .
H5 H 0.765018 0.632981 0.225955 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6531(3) 0.5907(2) 0.32229(15) 0.0666(9) Uani 1 1 d . . . . .
H3 H 0.630550 0.616879 0.355553 0.080 Uiso 1 1 calc R U . . .
C47 C 1.1628(3) 0.2140(2) 0.36990(15) 0.0609(8) Uani 1 1 d . . . . .
C68 C 1.0351(3) 0.3007(2) 0.53255(16) 0.0678(9) Uani 1 1 d . . . . .
H68 H 1.044946 0.249178 0.542063 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9426(3) 0.1472(2) 0.15495(16) 0.0651(8) Uani 1 1 d . . . . .
H35 H 1.009273 0.143634 0.177671 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4721(3) 0.3340(2) 0.08385(16) 0.0667(8) Uani 1 1 d . . . . .
C46 C 1.0838(3) 0.1487(2) 0.34224(16) 0.0654(8) Uani 1 1 d . . . . .
H46 H 1.088679 0.097946 0.353526 0.078 Uiso 1 1 calc R U . . .
C67 C 1.1115(3) 0.3473(2) 0.51802(15) 0.0659(8) Uani 1 1 d . . . . .
H67 H 1.173584 0.325297 0.516846 0.079 Uiso 1 1 calc R U . . .
C30 C 0.5967(3) 0.2363(2) 0.08103(16) 0.0685(9) Uani 1 1 d . . . . .
C32 C 0.7488(3) 0.1585(2) 0.08412(15) 0.0656(8) Uani 1 1 d . . . . .
C4 C 0.6979(3) 0.6408(2) 0.29324(17) 0.0676(9) Uani 1 1 d . . . . .
C12 C 0.4763(3) 0.4302(2) 0.30801(17) 0.0675(8) Uani 1 1 d . . . . .
H12A H 0.444646 0.482141 0.311764 0.081 Uiso 1 1 calc R U . . .
H12B H 0.461811 0.401903 0.265107 0.081 Uiso 1 1 calc R U . . .
C34 C 0.9106(3) 0.1040(2) 0.09548(17) 0.0706(9) Uani 1 1 d . . . . .
C53 C 1.2575(3) 0.2058(3) 0.41564(17) 0.0714(9) Uani 1 1 d . . . . .
H53 H 1.289622 0.263035 0.440500 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5093(3) 0.2668(2) 0.05275(15) 0.0690(9) Uani 1 1 d . . . . .
H29 H 0.475372 0.241328 0.012017 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6132(3) 0.4923(3) 0.40217(16) 0.0709(9) Uani 1 1 d . . . . .
H8A H 0.584982 0.545860 0.408082 0.085 Uiso 1 1 calc R U . . .
H8B H 0.687975 0.504424 0.420661 0.085 Uiso 1 1 calc R U . . .
C58 C 1.1090(3) 0.4551(2) 0.34137(19) 0.0747(10) Uani 1 1 d . . . . .
H58A H 1.074196 0.455285 0.372326 0.112 Uiso 1 1 calc R U . . .
H58B H 1.098733 0.505098 0.327225 0.112 Uiso 1 1 calc R U . . .
H58C H 1.182318 0.454521 0.357819 0.112 Uiso 1 1 calc R U . . .
C33 C 0.8153(3) 0.1098(2) 0.06081(16) 0.0705(9) Uani 1 1 d . . . . .
H33 H 0.794574 0.079668 0.020001 0.085 Uiso 1 1 calc R U . . .
C50 C 0.9123(3) 0.0798(2) 0.27412(18) 0.0729(9) Uani 1 1 d . . . . .
H50 H 0.856090 0.093904 0.243833 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5657(3) 0.4359(3) 0.43306(17) 0.0745(10) Uani 1 1 d . . . . .
H9A H 0.598568 0.384547 0.430575 0.089 Uiso 1 1 calc R U . . .
H9B H 0.578215 0.465134 0.475649 0.089 Uiso 1 1 calc R U . . .
C55 C 1.2356(3) 0.1544(3) 0.45747(18) 0.0764(10) Uani 1 1 d . . . . .
H55A H 1.179361 0.174332 0.473017 0.115 Uiso 1 1 calc R U . . .
H55B H 1.296913 0.160540 0.490613 0.115 Uiso 1 1 calc R U . . .
H55C H 1.216549 0.095467 0.435405 0.115 Uiso 1 1 calc R U . . .
C64 C 0.6631(3) 0.2228(3) 0.3467(2) 0.0788(11) Uani 1 1 d . . . . .
H64 H 0.689173 0.272970 0.377328 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3806(3) 0.3673(3) 0.05151(17) 0.0760(10) Uani 1 1 d . . . . .
H39A H 0.352753 0.404037 0.080861 0.091 Uiso 1 1 calc R U . . .
H39B H 0.326611 0.320288 0.027597 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7444(3) 0.7767(2) 0.37604(17) 0.0736(9) Uani 1 1 d . . . . .
H14A H 0.810620 0.758736 0.392879 0.088 Uiso 1 1 calc R U . . .
H14B H 0.694562 0.758173 0.395507 0.088 Uiso 1 1 calc R U . . .
C59 C 0.6958(3) 0.2101(2) 0.29461(19) 0.0710(9) Uani 1 1 d . . . . .
C13 C 0.7081(4) 0.7356(2) 0.31031(18) 0.0790(10) Uani 1 1 d . . . . .
H13 H 0.763169 0.754127 0.293697 0.095 Uiso 1 1 calc R U . . .
C57 C 1.1169(3) 0.3740(3) 0.24021(18) 0.0786(10) Uani 1 1 d . . . . .
H57A H 1.189639 0.370064 0.255434 0.118 Uiso 1 1 calc R U . . .
H57B H 1.109578 0.424555 0.226481 0.118 Uiso 1 1 calc R U . . .
H57C H 1.085003 0.325016 0.206949 0.118 Uiso 1 1 calc R U . . .
C79 C 0.3714(4) 0.6146(3) 0.10202(19) 0.0837(11) Uani 1 1 d . . . . .
H79 H 0.390890 0.636757 0.072970 0.100 Uiso 1 1 calc R U . . .
C31 C 0.6438(3) 0.1657(3) 0.04703(18) 0.0858(13) Uani 1 1 d . . . . .
C01K C 0.2686(4) 0.5944(3) 0.0984(2) 0.0938(14) Uani 1 1 d . . . . .
H01K H 0.216795 0.601785 0.066025 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4513(3) 0.4127(3) 0.40431(19) 0.0802(10) Uani 1 1 d . . . . .
H10A H 0.423324 0.373182 0.423066 0.096 Uiso 1 1 calc R U . . .
H10B H 0.417285 0.463342 0.410985 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8864(3) 0.5092(3) 0.19329(18) 0.0778(10) Uani 1 1 d . . . . .
H24A H 0.922619 0.500747 0.232165 0.093 Uiso 1 1 calc R U . . .
H24B H 0.895228 0.569646 0.196427 0.093 Uiso 1 1 calc R U . . .
C77 C 0.4186(4) 0.5726(3) 0.1913(2) 0.0872(12) Uani 1 1 d . . . . .
H77 H 0.470644 0.566358 0.224049 0.105 Uiso 1 1 calc R U . . .
C20 C 0.7170(3) 0.4867(3) 0.11758(16) 0.0787(11) Uani 1 1 d . . . . .
H20A H 0.721093 0.546672 0.119021 0.094 Uiso 1 1 calc R U . . .
H20B H 0.644027 0.463817 0.107614 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4289(3) 0.3735(3) 0.33844(18) 0.0798(10) Uani 1 1 d . . . . .
H11A H 0.354015 0.362057 0.320387 0.096 Uiso 1 1 calc R U . . .
H11B H 0.456440 0.319628 0.331887 0.096 Uiso 1 1 calc R U . . .
C63 C 0.5933(4) 0.1639(3) 0.3551(3) 0.0946(14) Uani 1 1 d . . . . .
H63 H 0.571618 0.175735 0.390396 0.114 Uiso 1 1 calc R U . . .
C60 C 0.6538(3) 0.1311(3) 0.2533(2) 0.0849(12) Uani 1 1 d . . . . .
H60 H 0.672616 0.117674 0.217111 0.102 Uiso 1 1 calc R U . . .
C78 C 0.4438(4) 0.6011(3) 0.1494(2) 0.0908(13) Uani 1 1 d . . . . .
H78 H 0.514133 0.612823 0.151874 0.109 Uiso 1 1 calc R U . . .
C54 C 1.3341(3) 0.1670(3) 0.3827(2) 0.0885(12) Uani 1 1 d . . . . .
H54A H 1.304604 0.110431 0.358409 0.133 Uiso 1 1 calc R U . . .
H54B H 1.397894 0.164999 0.411834 0.133 Uiso 1 1 calc R U . . .
H54C H 1.348105 0.201214 0.356932 0.133 Uiso 1 1 calc R U . . .
C76 C 0.2570(3) 0.1833(3) 0.2036(2) 0.0932(13) Uani 1 1 d . . . . .
H76 H 0.230897 0.206235 0.236155 0.112 Uiso 1 1 calc R U . . .
C51 C 0.9495(4) 0.0011(3) 0.2428(2) 0.0911(13) Uani 1 1 d . . . . .
H51A H 0.997390 -0.019055 0.272480 0.137 Uiso 1 1 calc R U . . .
H51B H 0.983898 0.014327 0.214366 0.137 Uiso 1 1 calc R U . . .
H51C H 0.890869 -0.042176 0.221667 0.137 Uiso 1 1 calc R U . . .
C43 C 0.9814(4) 0.0539(3) 0.06528(19) 0.0875(12) Uani 1 1 d . . . . .
H43A H 0.940753 0.020285 0.025261 0.105 Uiso 1 1 calc R U . . .
H43B H 1.033485 0.093271 0.059815 0.105 Uiso 1 1 calc R U . . .
C01Z C 0.3183(5) 0.5519(3) 0.1879(2) 0.0942(13) Uani 1 1 d . . . . .
H01Z H 0.300547 0.529403 0.217297 0.113 Uiso 1 1 calc R U . . .
C61 C 0.5871(3) 0.0730(3) 0.2629(3) 0.0935(14) Uani 1 1 d . . . . .
H61 H 0.562918 0.020933 0.234062 0.112 Uiso 1 1 calc R U . . .
C52 C 0.8680(4) 0.0623(3) 0.3219(2) 0.0864(12) Uani 1 1 d . . . . .
H52A H 0.815506 0.013357 0.304789 0.130 Uiso 1 1 calc R U . . .
H52B H 0.837227 0.110636 0.338428 0.130 Uiso 1 1 calc R U . . .
H52C H 0.922272 0.051658 0.353512 0.130 Uiso 1 1 calc R U . . .
C75 C 0.2517(4) 0.2204(4) 0.1590(2) 0.0966(14) Uani 1 1 d . . . . .
H75 H 0.222810 0.270930 0.161160 0.116 Uiso 1 1 calc R U . . .
C15 C 0.7573(4) 0.8705(2) 0.3895(2) 0.0832(11) Uani 1 1 d . . . . .
H15A H 0.817128 0.889615 0.377475 0.100 Uiso 1 1 calc R U . . .
H15B H 0.771149 0.894489 0.432891 0.100 Uiso 1 1 calc R U . . .
C026 C 0.2428(4) 0.5641(3) 0.1414(2) 0.0915(13) Uani 1 1 d . . . . .
H026 H 0.172834 0.551390 0.139368 0.110 Uiso 1 1 calc R U . . .
C23 C 0.9329(3) 0.4621(3) 0.1441(2) 0.0885(12) Uani 1 1 d . . . . .
H23A H 1.005507 0.485497 0.153253 0.106 Uiso 1 1 calc R U . . .
H23B H 0.930121 0.402524 0.143906 0.106 Uiso 1 1 calc R U . . .
C38 C 0.4102(4) 0.4161(3) 0.0108(2) 0.0906(12) Uani 1 1 d . . . . .
H38A H 0.444606 0.381631 -0.015406 0.136 Uiso 1 1 calc R U . . .
H38B H 0.456503 0.466867 0.034915 0.136 Uiso 1 1 calc R U . . .
H38C H 0.348632 0.431155 -0.013377 0.136 Uiso 1 1 calc R U . . .
C21 C 0.7636(4) 0.4414(4) 0.06919(18) 0.0923(13) Uani 1 1 d . . . . .
H21A H 0.751948 0.380653 0.064537 0.111 Uiso 1 1 calc R U . . .
H21B H 0.728655 0.452029 0.030832 0.111 Uiso 1 1 calc R U . . .
C22 C 0.8760(4) 0.4691(3) 0.0836(2) 0.0897(12) Uani 1 1 d . . . . .
H22A H 0.887063 0.527773 0.082113 0.108 Uiso 1 1 calc R U . . .
H22B H 0.903695 0.434606 0.053103 0.108 Uiso 1 1 calc R U . . .
C18 C 0.6147(5) 0.7665(3) 0.2800(2) 0.1003(16) Uani 1 1 d . . . . .
H18A H 0.556258 0.748702 0.293679 0.120 Uiso 1 1 calc R U . . .
H18B H 0.598093 0.741733 0.236493 0.120 Uiso 1 1 calc R U . . .
C62 C 0.5563(4) 0.0898(4) 0.3129(3) 0.1072(18) Uani 1 1 d . . . . .
H62 H 0.509061 0.050330 0.318739 0.129 Uiso 1 1 calc R U . . .
C17 C 0.6306(5) 0.8634(3) 0.2934(2) 0.1092(17) Uani 1 1 d . . . . .
H17A H 0.682623 0.880757 0.274941 0.131 Uiso 1 1 calc R U . . .
H17B H 0.565756 0.882473 0.275668 0.131 Uiso 1 1 calc R U . . .
C72 C 0.3383(4) 0.0761(4) 0.1529(4) 0.1133(19) Uani 1 1 d . . . . .
H72 H 0.368405 0.026196 0.151283 0.136 Uiso 1 1 calc R U . . .
C74 C 0.2864(4) 0.1878(4) 0.1105(3) 0.1017(14) Uani 1 1 d . . . . .
H74 H 0.279698 0.215235 0.079664 0.122 Uiso 1 1 calc R U . . .
C16 C 0.6637(4) 0.9026(3) 0.3575(2) 0.0979(14) Uani 1 1 d . . . . .
H16A H 0.607021 0.892337 0.374787 0.117 Uiso 1 1 calc R U . . .
H16B H 0.679290 0.963622 0.364355 0.117 Uiso 1 1 calc R U . . .
C41 C 0.5739(4) 0.0853(3) 0.0321(3) 0.1088(17) Uani 1 1 d . U . . .
H41A H 0.506412 0.090389 0.007861 0.163 Uiso 1 1 calc R U . . .
H41B H 0.567334 0.073101 0.068983 0.163 Uiso 1 1 calc R U . . .
H41C H 0.602294 0.039923 0.009900 0.163 Uiso 1 1 calc R U . . .
C71 C 0.3018(4) 0.1104(4) 0.2005(3) 0.116(2) Uani 1 1 d . . . . .
H71 H 0.307283 0.083801 0.231638 0.140 Uiso 1 1 calc R U . . .
C42 C 1.0344(4) -0.0027(4) 0.0980(2) 0.1092(18) Uani 1 1 d . . . . .
H42A H 1.077702 -0.032388 0.075501 0.164 Uiso 1 1 calc R U . . .
H42B H 0.983725 -0.043003 0.102825 0.164 Uiso 1 1 calc R U . . .
H42C H 1.076905 0.029987 0.137203 0.164 Uiso 1 1 calc R U . . .
C73 C 0.3306(4) 0.1161(4) 0.1064(3) 0.119(2) Uani 1 1 d . . . . .
H73 H 0.355457 0.093658 0.073306 0.143 Uiso 1 1 calc R U . . .
C40 C 0.6518(4) 0.1863(4) -0.0133(2) 0.1133(18) Uani 1 1 d . U . . .
H40A H 0.683889 0.143149 -0.035009 0.170 Uiso 1 1 calc R U . . .
H40B H 0.693224 0.240632 -0.003949 0.170 Uiso 1 1 calc R U . . .
H40C H 0.583172 0.187669 -0.038019 0.170 Uiso 1 1 calc R U . . .
H H 0.8561(14) 0.3827(11) 0.3365(8) 0.003(4) Uiso 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 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
C67 K1 C69 47.07(11) . . ?
C67 K1 C68 27.26(11) . . ?
C69 K1 C68 27.18(10) . . ?
C67 K1 C66 25.94(9) . . ?
C69 K1 C66 54.34(10) . . ?
C68 K1 C66 47.34(10) . . ?
C67 K1 C70 54.49(10) . . ?
C69 K1 C70 26.02(10) . . ?
C68 K1 C70 47.42(10) . . ?
C66 K1 C70 46.77(9) . . ?
C67 K1 C44 122.10(10) . . ?
C69 K1 C44 166.60(10) . . ?
C68 K1 C44 139.49(10) . . ?
C66 K1 C44 120.54(10) . . ?
C70 K1 C44 161.07(10) . . ?
C67 K1 C65 47.55(9) . . ?
C69 K1 C65 47.31(9) . . ?
C68 K1 C65 56.54(9) . . ?
C66 K1 C65 27.26(8) . . ?
C70 K1 C65 26.93(9) . . ?
C44 K1 C65 134.94(9) . . ?
C67 K1 C49 101.34(10) . . ?
C69 K1 C49 147.84(10) . . ?
C68 K1 C49 125.52(10) . . ?
C66 K1 C49 94.96(10) . . ?
C70 K1 C49 137.03(10) . . ?
C44 K1 C49 25.92(9) . . ?
C65 K1 C49 110.10(9) . . ?
C67 K1 C45 114.51(10) . . ?
C69 K1 C45 143.93(10) . . ?
C68 K1 C45 120.75(10) . . ?
C66 K1 C45 125.98(9) . . ?
C70 K1 C45 168.03(9) . . ?
C44 K1 C45 25.63(9) . . ?
C65 K1 C45 150.60(9) . . ?
C49 K1 C45 44.36(9) . . ?
C67 K1 C48 78.80(10) . . ?
C69 K1 C48 125.81(10) . . ?
C68 K1 C48 101.36(10) . . ?
C66 K1 C48 78.75(9) . . ?
C70 K1 C48 125.41(10) . . ?
C44 K1 C48 43.88(9) . . ?
C65 K1 C48 100.98(9) . . ?
C49 K1 C48 24.41(8) . . ?
C45 K1 C48 49.65(9) . . ?
C67 K1 C46 90.95(10) . . ?
C69 K1 C46 123.96(10) . . ?
C68 K1 C46 98.23(10) . . ?
C66 K1 C46 105.91(9) . . ?
C70 K1 C46 144.40(9) . . ?
C44 K1 C46 43.12(9) . . ?
C65 K1 C46 133.02(9) . . ?
C49 K1 C46 49.24(9) . . ?
C45 K1 C46 23.83(8) . . ?
C48 K1 C46 40.69(9) . . ?
C67 K1 Mg1 158.82(8) . . ?
C69 K1 Mg1 136.84(8) . . ?
C68 K1 Mg1 163.95(8) . . ?
C66 K1 Mg1 133.33(7) . . ?
C70 K1 Mg1 118.86(7) . . ?
C44 K1 Mg1 56.40(6) . . ?
C65 K1 Mg1 116.09(7) . . ?
C49 K1 Mg1 69.62(6) . . ?
C45 K1 Mg1 73.10(7) . . ?
C48 K1 Mg1 94.00(6) . . ?
C46 K1 Mg1 96.46(7) . . ?
C67 K1 H 129.1(4) . . ?
C69 K1 H 118.9(4) . . ?
C68 K1 H 141.0(4) . . ?
C66 K1 H 103.1(4) . . ?
C70 K1 H 94.5(4) . . ?
C44 K1 H 73.6(4) . . ?
C65 K1 H 85.7(4) . . ?
C49 K1 H 73.4(4) . . ?
C45 K1 H 96.8(4) . . ?
C48 K1 H 94.8(4) . . ?
C46 K1 H 116.6(4) . . ?
Mg1 K1 H 30.9(4) . . ?
C67 K3 C66 25.96(9) . . ?
C67 K3 C68 27.00(11) . . ?
C66 K3 C68 47.05(10) . . ?
C67 K3 C69 45.92(10) . . ?
C66 K3 C69 53.23(10) . . ?
C68 K3 C69 26.38(10) . . ?
C67 K3 C65 47.29(9) . . ?
C66 K3 C65 27.16(8) . . ?
C68 K3 C65 55.89(9) . . ?
C69 K3 C65 46.21(9) . . ?
C67 K3 C70 53.12(9) . . ?
C66 K3 C70 45.79(9) . . ?
C68 K3 C70 45.99(9) . . ?
C69 K3 C70 24.97(9) . . ?
C65 K3 C70 26.34(9) . . ?
C67 K3 C2 98.53(10) . 2_766 ?
C66 K3 C2 101.06(9) . 2_766 ?
C68 K3 C2 116.77(10) . 2_766 ?
C69 K3 C2 142.78(9) . 2_766 ?
C65 K3 C2 122.76(9) . 2_766 ?
C70 K3 C2 146.82(9) . 2_766 ?
C67 K3 C3 83.38(10) . 2_766 ?
C66 K3 C3 95.57(10) . 2_766 ?
C68 K3 C3 95.22(10) . 2_766 ?
C69 K3 C3 121.50(10) . 2_766 ?
C65 K3 C3 122.29(9) . 2_766 ?
C70 K3 C3 136.50(9) . 2_766 ?
C2 K3 C3 24.81(9) 2_766 2_766 ?
C67 K3 C1 123.24(9) . 2_766 ?
C66 K3 C1 123.83(9) . 2_766 ?
C68 K3 C1 138.31(9) . 2_766 ?
C69 K3 C1 164.11(9) . 2_766 ?
C65 K3 C1 139.77(9) . 2_766 ?
C70 K3 C1 165.86(9) . 2_766 ?
C2 K3 C1 24.80(8) 2_766 2_766 ?
C3 K3 C1 43.15(8) 2_766 2_766 ?
C67 K3 C6 131.80(9) . 2_766 ?
C66 K3 C6 143.85(9) . 2_766 ?
C68 K3 C6 132.20(10) . 2_766 ?
C69 K3 C6 147.71(9) . 2_766 ?
C65 K3 C6 164.60(9) . 2_766 ?
C70 K3 C6 168.92(9) . 2_766 ?
C2 K3 C6 43.53(9) 2_766 2_766 ?
C3 K3 C6 49.67(9) 2_766 2_766 ?
C1 K3 C6 24.83(8) 2_766 2_766 ?
C67 K3 C5 113.57(10) . 2_766 ?
C66 K3 C5 134.24(9) . 2_766 ?
C68 K3 C5 108.88(10) . 2_766 ?
C69 K3 C5 125.73(10) . 2_766 ?
C65 K3 C5 160.69(9) . 2_766 ?
C70 K3 C5 150.54(9) . 2_766 ?
C2 K3 C5 49.76(9) 2_766 2_766 ?
C3 K3 C5 42.03(10) 2_766 2_766 ?
C1 K3 C5 42.41(8) 2_766 2_766 ?
C6 K3 C5 23.49(8) 2_766 2_766 ?
C67 K3 C4 90.83(10) . 2_766 ?
C66 K3 C4 110.56(10) . 2_766 ?
C68 K3 C4 91.81(10) . 2_766 ?
C69 K3 C4 114.66(10) . 2_766 ?
C65 K3 C4 137.19(9) . 2_766 ?
C70 K3 C4 137.78(9) . 2_766 ?
C2 K3 C4 43.31(9) 2_766 2_766 ?
C3 K3 C4 24.22(10) 2_766 2_766 ?
C1 K3 C4 49.93(8) 2_766 2_766 ?
C6 K3 C4 42.14(9) 2_766 2_766 ?
C5 K3 C4 23.69(9) 2_766 2_766 ?
C26 K2 C59 87.95(10) . . ?
C26 K2 C60 97.19(12) . . ?
C59 K2 C60 27.74(12) . . ?
C26 K2 N1 27.22(8) . . ?
C59 K2 N1 70.35(9) . . ?
C60 K2 N1 89.41(10) . . ?
C26 K2 C71 144.16(14) . . ?
C59 K2 C71 117.75(14) . . ?
C60 K2 C71 96.70(15) . . ?
N1 K2 C71 170.74(12) . . ?
C26 K2 C76 133.49(12) . . ?
C59 K2 C76 138.13(12) . . ?
C60 K2 C76 121.19(13) . . ?
N1 K2 C76 149.38(11) . . ?
C71 K2 C76 25.05(15) . . ?
C26 K2 C72 124.34(17) . . ?
C59 K2 C72 113.37(14) . . ?
C60 K2 C72 86.71(14) . . ?
N1 K2 C72 150.12(16) . . ?
C71 K2 C72 24.74(16) . . ?
C76 K2 C72 43.77(16) . . ?
C26 K2 C25 25.13(9) . . ?
C59 K2 C25 79.68(10) . . ?
C60 K2 C25 78.93(12) . . ?
N1 K2 C25 44.44(8) . . ?
C71 K2 C25 130.01(16) . . ?
C76 K2 C25 134.03(12) . . ?
C72 K2 C25 105.86(16) . . ?
C26 K2 C75 109.60(12) . . ?
C59 K2 C75 160.38(13) . . ?
C60 K2 C75 136.21(14) . . ?
N1 K2 C75 129.19(12) . . ?
C71 K2 C75 42.62(15) . . ?
C76 K2 C75 23.96(13) . . ?
C72 K2 C75 49.63(15) . . ?
C25 K2 C75 112.45(11) . . ?
C26 K2 C64 106.21(10) . . ?
C59 K2 C64 25.29(10) . . ?
C60 K2 C64 43.85(13) . . ?
N1 K2 C64 82.52(10) . . ?
C71 K2 C64 106.69(14) . . ?
C76 K2 C64 119.46(12) . . ?
C72 K2 C64 113.69(16) . . ?
C25 K2 C64 103.57(9) . . ?
C75 K2 C64 143.18(12) . . ?
C26 K2 C27 25.11(9) . . ?
C59 K2 C27 112.93(10) . . ?
C60 K2 C27 120.47(12) . . ?
N1 K2 C27 46.33(8) . . ?
C71 K2 C27 124.43(13) . . ?
C76 K2 C27 108.81(11) . . ?
C72 K2 C27 112.44(16) . . ?
C25 K2 C27 42.13(9) . . ?
C75 K2 C27 85.23(12) . . ?
C64 K2 C27 128.84(10) . . ?
C26 K2 C12 82.58(10) . . ?
C59 K2 C12 102.21(11) . . ?
C60 K2 C12 129.26(12) . . ?
N1 K2 C12 67.72(9) . . ?
C71 K2 C12 112.78(17) . . ?
C76 K2 C12 90.88(13) . . ?
C72 K2 C12 134.62(13) . . ?
C25 K2 C12 107.48(10) . . ?
C75 K2 C12 89.10(12) . . ?
C64 K2 C12 87.20(11) . . ?
C27 K2 C12 75.66(9) . . ?
O1 Mg1 N2 72.71(10) . . ?
O1 Mg1 N1 73.19(10) . . ?
N2 Mg1 N1 138.12(11) . . ?
O1 Mg1 C59 96.72(14) . . ?
N2 Mg1 C59 103.83(13) . . ?
N1 Mg1 C59 103.62(13) . . ?
O1 Mg1 K1 146.40(8) . . ?
N2 Mg1 K1 77.36(8) . . ?
N1 Mg1 K1 140.33(8) . . ?
C59 Mg1 K1 75.82(12) . . ?
O1 Mg1 K2 70.94(8) . . ?
N2 Mg1 K2 132.19(8) . . ?
N1 Mg1 K2 53.35(8) . . ?
C59 Mg1 K2 52.11(11) . . ?
K1 Mg1 K2 122.46(4) . . ?
O1 Mg1 K3 130.86(9) . 2_766 ?
N2 Mg1 K3 111.28(9) . 2_766 ?
N1 Mg1 K3 75.03(8) . 2_766 ?
C59 Mg1 K3 126.80(11) . 2_766 ?
K1 Mg1 K3 74.49(4) . 2_766 ?
K2 Mg1 K3 115.83(4) . 2_766 ?
O1 Mg1 H 156.0(6) . . ?
N2 Mg1 H 100.8(6) . . ?
N1 Mg1 H 100.5(5) . . ?
C59 Mg1 H 107.3(6) . . ?
K1 Mg1 H 45.5(5) . . ?
K2 Mg1 H 124.5(5) . . ?
K3 Mg1 H 29.0(5) 2_766 . ?
C25 O1 C37 119.1(3) . . ?
C25 O1 Mg1 120.12(19) . . ?
C37 O1 Mg1 119.88(19) . . ?
C26 N1 C1 114.4(3) . . ?
C26 N1 Mg1 115.6(2) . . ?
C1 N1 Mg1 122.64(19) . . ?
C26 N1 K2 72.22(18) . . ?
C1 N1 K2 129.91(19) . . ?
Mg1 N1 K2 91.29(10) . . ?
C36 N2 C44 117.4(3) . . ?
C36 N2 Mg1 118.5(2) . . ?
C44 N2 Mg1 122.5(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 120.5(3) . . ?
C1 C2 C7 120.2(3) . . ?
C3 C2 K3 79.3(2) . 2_766 ?
C1 C2 K3 80.40(18) . 2_766 ?
C7 C2 K3 111.17(19) . 2_766 ?
C2 C1 N1 122.0(3) . . ?
C2 C1 C6 118.7(3) . . ?
N1 C1 C6 119.1(3) . . ?
C2 C1 K3 74.80(17) . 2_766 ?
N1 C1 K3 112.57(18) . 2_766 ?
C6 C1 K3 78.74(17) . 2_766 ?
C48 C49 C44 120.1(3) . . ?
C48 C49 C56 119.9(3) . . ?
C44 C49 C56 120.0(3) . . ?
C48 C49 K1 85.7(2) . . ?
C44 C49 K1 74.23(18) . . ?
C56 C49 K1 111.6(2) . . ?
C65 C65 C70 124.1(4) 2_766 . ?
C65 C65 C66 123.0(4) 2_766 . ?
C70 C65 C66 112.9(3) . . ?
C65 C65 K1 121.6(3) 2_766 . ?
C70 C65 K1 73.12(17) . . ?
C66 C65 K1 72.93(17) . . ?
C65 C65 K3 118.9(3) 2_766 . ?
C70 C65 K3 77.41(18) . . ?
C66 C65 K3 71.78(17) . . ?
K1 C65 K3 119.29(10) . . ?
N1 C26 C25 118.1(3) . . ?
N1 C26 C27 126.4(3) . . ?
C25 C26 C27 115.4(3) . . ?
N1 C26 K2 80.57(19) . . ?
C25 C26 K2 92.8(2) . . ?
C27 C26 K2 94.1(2) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C19 118.3(3) . . ?
C1 C6 C19 121.5(3) . . ?
C5 C6 K3 80.9(2) . 2_766 ?
C1 C6 K3 76.43(17) . 2_766 ?
C19 C6 K3 111.4(2) . 2_766 ?
N2 C36 C35 129.5(3) . . ?
N2 C36 C37 116.6(3) . . ?
C35 C36 C37 113.9(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 K2 110.8(2) . . ?
C26 C27 K2 60.75(19) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
K2 C27 H27 97.9 . . ?
C57 C56 C49 110.6(3) . . ?
C57 C56 C58 111.5(3) . . ?
C49 C56 C58 112.9(3) . . ?
C57 C56 H56 107.2 . . ?
C49 C56 H56 107.2 . . ?
C58 C56 H56 107.2 . . ?
N2 C44 C49 119.6(3) . . ?
N2 C44 C45 121.9(3) . . ?
C49 C44 C45 118.3(3) . . ?
N2 C44 K1 103.34(18) . . ?
C49 C44 K1 79.85(19) . . ?
C45 C44 K1 83.19(19) . . ?
C30 C25 O1 122.7(3) . . ?
C30 C25 C26 125.1(3) . . ?
O1 C25 C26 112.0(3) . . ?
C30 C25 K2 114.6(2) . . ?
O1 C25 K2 94.4(2) . . ?
C26 C25 K2 62.1(2) . . ?
C32 C37 O1 121.5(3) . . ?
C32 C37 C36 126.5(3) . . ?
O1 C37 C36 112.0(3) . . ?
C69 C70 C65 122.9(3) . . ?
C69 C70 K1 74.7(2) . . ?
C65 C70 K1 79.95(18) . . ?
C69 C70 K3 75.3(2) . . ?
C65 C70 K3 76.25(18) . . ?
K1 C70 K3 121.63(11) . . ?
C69 C70 H70 118.6 . . ?
C65 C70 H70 118.6 . . ?
K1 C70 H70 117.3 . . ?
K3 C70 H70 121.0 . . ?
C2 C7 C8 113.9(3) . . ?
C2 C7 C12 112.3(3) . . ?
C8 C7 C12 108.5(3) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C12 C7 H7 107.3 . . ?
C70 C69 C68 122.8(4) . . ?
C70 C69 K1 79.2(2) . . ?
C68 C69 K1 76.6(2) . . ?
C70 C69 K3 79.8(2) . . ?
C68 C69 K3 73.9(2) . . ?
K1 C69 K3 125.43(13) . . ?
C70 C69 H69 118.6 . . ?
C68 C69 H69 118.6 . . ?
K1 C69 H69 115.9 . . ?
K3 C69 H69 118.4 . . ?
C46 C45 C44 119.3(3) . . ?
C46 C45 C50 117.4(3) . . ?
C44 C45 C50 123.1(3) . . ?
C46 C45 K1 86.1(2) . . ?
C44 C45 K1 71.17(17) . . ?
C50 C45 K1 109.7(2) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 K1 85.3(2) . . ?
C49 C48 K1 69.92(18) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
K1 C48 H48 116.0 . . ?
C67 C66 C65 122.8(3) . . ?
C67 C66 K3 75.2(2) . . ?
C65 C66 K3 81.05(18) . . ?
C67 C66 K1 74.4(2) . . ?
C65 C66 K1 79.82(18) . . ?
K3 C66 K1 126.49(12) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
K3 C66 H66 115.4 . . ?
K1 C66 H66 117.7 . . ?
C20 C19 C6 113.1(3) . . ?
C20 C19 C24 110.1(3) . . ?
C6 C19 C24 112.7(3) . . ?
C20 C19 H19 106.8 . . ?
C6 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 K3 75.58(19) . 2_766 ?
C4 C5 K3 78.2(2) . 2_766 ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
K3 C5 H5 117.9 2_766 . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 K3 75.91(19) . 2_766 ?
C4 C3 K3 82.8(2) . 2_766 ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
K3 C3 H3 112.3 2_766 . ?
C46 C47 C48 117.5(3) . . ?
C46 C47 C53 122.0(3) . . ?
C48 C47 C53 120.4(3) . . ?
C69 C68 C67 115.8(3) . . ?
C69 C68 K1 76.2(2) . . ?
C67 C68 K1 75.8(2) . . ?
C69 C68 K3 79.7(2) . . ?
C67 C68 K3 74.5(2) . . ?
K1 C68 K3 128.03(13) . . ?
C69 C68 H68 122.1 . . ?
C67 C68 H68 122.1 . . ?
K1 C68 H68 117.1 . . ?
K3 C68 H68 114.8 . . ?
C34 C35 C36 122.4(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 C39 120.9(3) . . ?
C29 C28 C39 119.4(3) . . ?
C47 C46 C45 122.6(3) . . ?
C47 C46 K1 82.0(2) . . ?
C45 C46 K1 70.05(19) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
K1 C46 H46 120.0 . . ?
C66 C67 C68 122.8(3) . . ?
C66 C67 K1 79.6(2) . . ?
C68 C67 K1 76.9(2) . . ?
C66 C67 K3 78.8(2) . . ?
C68 C67 K3 78.5(2) . . ?
K1 C67 K3 130.69(13) . . ?
C66 C67 H67 118.6 . . ?
C68 C67 H67 118.6 . . ?
K1 C67 H67 115.1 . . ?
K3 C67 H67 114.2 . . ?
C25 C30 C29 116.9(3) . . ?
C25 C30 C31 121.0(3) . . ?
C29 C30 C31 122.1(3) . . ?
C37 C32 C33 115.3(3) . . ?
C37 C32 C31 122.0(3) . . ?
C33 C32 C31 122.7(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C13 118.7(4) . . ?
C3 C4 C13 123.6(4) . . ?
C5 C4 K3 78.1(2) . 2_766 ?
C3 C4 K3 73.0(2) . 2_766 ?
C13 C4 K3 119.5(2) . 2_766 ?
C11 C12 C7 111.6(3) . . ?
C11 C12 K2 79.4(2) . . ?
C7 C12 K2 92.8(2) . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12A 109.3 . . ?
K2 C12 H12A 149.9 . . ?
C11 C12 H12B 109.3 . . ?
C7 C12 H12B 109.3 . . ?
K2 C12 H12B 43.6 . . ?
H12A C12 H12B 108.0 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 C43 118.2(3) . . ?
C35 C34 C43 121.4(4) . . ?
C47 C53 C55 113.5(3) . . ?
C47 C53 C54 108.5(3) . . ?
C55 C53 C54 110.7(3) . . ?
C47 C53 H53 108.0 . . ?
C55 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C7 C8 C9 111.9(3) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C52 C50 C45 112.2(3) . . ?
C52 C50 C51 110.0(4) . . ?
C45 C50 C51 111.7(3) . . ?
C52 C50 H50 107.6 . . ?
C45 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C10 C9 C8 111.0(3) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63 C64 C59 122.5(5) . . ?
C63 C64 K2 92.2(3) . . ?
C59 C64 K2 63.7(2) . . ?
C63 C64 H64 118.8 . . ?
C59 C64 H64 118.8 . . ?
K2 C64 H64 115.0 . . ?
C28 C39 C38 110.8(4) . . ?
C28 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C13 C14 C15 112.1(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C64 C59 C60 113.1(4) . . ?
C64 C59 Mg1 126.5(3) . . ?
C60 C59 Mg1 119.6(3) . . ?
C64 C59 K2 91.1(2) . . ?
C60 C59 K2 77.4(2) . . ?
Mg1 C59 K2 91.88(13) . . ?
C18 C13 C14 112.8(4) . . ?
C18 C13 C4 112.0(4) . . ?
C14 C13 C4 115.0(3) . . ?
C18 C13 H13 105.3 . . ?
C14 C13 H13 105.3 . . ?
C4 C13 H13 105.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C78 C79 C01K 117.7(5) . . ?
C78 C79 H79 121.1 . . ?
C01K C79 H79 121.1 . . ?
C41 C31 C32 110.1(4) . . ?
C41 C31 C30 108.5(4) . . ?
C32 C31 C30 110.8(3) . . ?
C41 C31 C40 109.1(4) . . ?
C32 C31 C40 110.1(4) . . ?
C30 C31 C40 108.1(4) . . ?
C026 C01K C79 119.9(4) . . ?
C026 C01K H01K 120.1 . . ?
C79 C01K H01K 120.1 . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C19 C24 C23 109.9(3) . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C78 C77 C01Z 120.4(5) . . ?
C78 C77 H77 119.8 . . ?
C01Z C77 H77 119.8 . . ?
C19 C20 C21 111.1(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C10 C11 C12 111.4(4) . . ?
C10 C11 K2 147.6(3) . . ?
C12 C11 K2 74.3(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
K2 C11 H11A 97.7 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
K2 C11 H11B 43.0 . . ?
H11A C11 H11B 108.0 . . ?
C62 C63 C64 120.5(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C61 C60 C59 123.7(5) . . ?
C61 C60 K2 94.5(3) . . ?
C59 C60 K2 74.8(2) . . ?
C61 C60 H60 118.2 . . ?
C59 C60 H60 118.2 . . ?
K2 C60 H60 101.2 . . ?
C77 C78 C79 122.3(5) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C75 C76 C71 118.0(6) . . ?
C75 C76 K2 80.4(3) . . ?
C71 C76 K2 75.6(3) . . ?
C75 C76 H76 121.0 . . ?
C71 C76 H76 121.0 . . ?
K2 C76 H76 113.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C42 C43 C34 114.9(4) . . ?
C42 C43 H43A 108.5 . . ?
C34 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C34 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C77 C01Z C026 119.6(5) . . ?
C77 C01Z H01Z 120.2 . . ?
C026 C01Z H01Z 120.2 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 K2 91.4(3) . . ?
C60 C61 K2 61.5(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
K2 C61 H61 117.1 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C76 C75 C74 122.6(5) . . ?
C76 C75 K2 75.7(3) . . ?
C74 C75 K2 81.2(3) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
K2 C75 H75 114.6 . . ?
C14 C15 C16 112.6(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C01K C026 C01Z 120.1(5) . . ?
C01K C026 H026 120.0 . . ?
C01Z C026 H026 120.0 . . ?
C22 C23 C24 111.4(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C21 C20 112.2(4) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.0(4) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C13 C18 C17 111.1(4) . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C61 C62 C63 119.8(5) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C16 C17 C18 111.3(4) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C71 C72 C73 119.4(6) . . ?
C71 C72 K2 75.1(3) . . ?
C73 C72 K2 81.4(4) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
K2 C72 H72 113.9 . . ?
C73 C74 C75 120.4(6) . . ?
C73 C74 K2 77.4(4) . . ?
C75 C74 K2 74.9(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
K2 C74 H74 118.8 . . ?
C17 C16 C15 113.0(4) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C72 C71 C76 121.3(6) . . ?
C72 C71 K2 80.2(3) . . ?
C76 C71 K2 79.4(3) . . ?
C72 C71 H71 119.4 . . ?
C76 C71 H71 119.4 . . ?
K2 C71 H71 111.2 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C74 C73 C72 118.4(6) . . ?
C74 C73 K2 79.1(4) . . ?
C72 C73 K2 73.8(3) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
K2 C73 H73 117.3 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C67 3.006(4) . ?
K1 C69 3.015(4) . ?
K1 C68 3.021(4) . ?
K1 C66 3.069(4) . ?
K1 C70 3.071(3) . ?
K1 C44 3.108(3) . ?
K1 C65 3.160(3) . ?
K1 C49 3.178(3) . ?
K1 C45 3.260(3) . ?
K1 C48 3.374(3) . ?
K1 C46 3.460(4) . ?
K1 Mg1 3.5109(17) . ?
K1 H 2.578(17) . ?
K3 C67 3.015(4) . ?
K3 C66 3.059(3) . ?
K3 C68 3.067(4) . ?
K3 C69 3.141(4) . ?
K3 C65 3.181(3) . ?
K3 C70 3.196(4) . ?
K3 C2 3.243(3) 2_766 ?
K3 C3 3.285(4) 2_766 ?
K3 C1 3.314(3) 2_766 ?
K3 C6 3.343(3) 2_766 ?
K3 C5 3.409(4) 2_766 ?
K3 C4 3.409(4) 2_766 ?
K2 C26 2.903(4) . ?
K2 C59 2.959(4) . ?
K2 C60 2.992(4) . ?
K2 N1 3.008(3) . ?
K2 C71 3.183(5) . ?
K2 C76 3.230(5) . ?
K2 C72 3.246(6) . ?
K2 C25 3.282(4) . ?
K2 C75 3.287(5) . ?
K2 C64 3.301(5) . ?
K2 C27 3.319(4) . ?
K2 C12 3.324(4) . ?
Mg1 O1 2.143(3) . ?
Mg1 N2 2.157(3) . ?
Mg1 N1 2.169(3) . ?
Mg1 C59 2.204(4) . ?
Mg1 H 1.855(18) . ?
O1 C25 1.383(4) . ?
O1 C37 1.397(4) . ?
N1 C26 1.394(4) . ?
N1 C1 1.424(4) . ?
N2 C36 1.355(4) . ?
N2 C44 1.409(4) . ?
C2 C3 1.403(5) . ?
C2 C1 1.409(4) . ?
C2 C7 1.504(5) . ?
C1 C6 1.431(5) . ?
C49 C48 1.398(5) . ?
C49 C44 1.412(5) . ?
C49 C56 1.529(5) . ?
C65 C65 1.400(6) 2_766 ?
C65 C70 1.453(5) . ?
C65 C66 1.470(5) . ?
C26 C25 1.395(5) . ?
C26 C27 1.412(5) . ?
C6 C5 1.376(5) . ?
C6 C19 1.517(5) . ?
C36 C35 1.395(5) . ?
C36 C37 1.417(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C56 C57 1.517(5) . ?
C56 C58 1.531(5) . ?
C56 H56 1.0000 . ?
C44 C45 1.420(5) . ?
C25 C30 1.373(5) . ?
C37 C32 1.385(5) . ?
C70 C69 1.371(5) . ?
C70 H70 0.9500 . ?
C7 C8 1.532(5) . ?
C7 C12 1.532(5) . ?
C7 H7 1.0000 . ?
C69 C68 1.418(5) . ?
C69 H69 0.9500 . ?
C45 C46 1.401(5) . ?
C45 C50 1.533(5) . ?
C48 C47 1.393(5) . ?
C48 H48 0.9500 . ?
C66 C67 1.365(5) . ?
C66 H66 0.9500 . ?
C19 C20 1.517(5) . ?
C19 C24 1.530(5) . ?
C19 H19 1.0000 . ?
C5 C4 1.400(5) . ?
C5 H5 0.9500 . ?
C3 C4 1.410(6) . ?
C3 H3 0.9500 . ?
C47 C46 1.387(5) . ?
C47 C53 1.510(5) . ?
C68 C67 1.420(6) . ?
C68 H68 0.9500 . ?
C35 C34 1.382(5) . ?
C35 H35 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C39 1.512(5) . ?
C46 H46 0.9500 . ?
C67 H67 0.9500 . ?
C30 C29 1.409(5) . ?
C30 C31 1.542(5) . ?
C32 C33 1.393(5) . ?
C32 C31 1.515(5) . ?
C4 C13 1.524(5) . ?
C12 C11 1.530(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C34 C33 1.380(6) . ?
C34 C43 1.528(5) . ?
C53 C55 1.540(6) . ?
C53 C54 1.551(6) . ?
C53 H53 1.0000 . ?
C29 H29 0.9500 . ?
C8 C9 1.535(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C33 H33 0.9500 . ?
C50 C52 1.504(6) . ?
C50 C51 1.536(6) . ?
C50 H50 1.0000 . ?
C9 C10 1.520(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C64 C63 1.406(6) . ?
C64 C59 1.410(6) . ?
C64 H64 0.9500 . ?
C39 C38 1.526(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C14 C13 1.503(6) . ?
C14 C15 1.509(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C59 C60 1.427(6) . ?
C13 C18 1.492(6) . ?
C13 H13 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C79 C78 1.383(7) . ?
C79 C01K 1.395(7) . ?
C79 H79 0.9500 . ?
C31 C41 1.504(7) . ?
C31 C40 1.599(7) . ?
C01K C026 1.366(7) . ?
C01K H01K 0.9500 . ?
C10 C11 1.507(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 C23 1.557(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C77 C78 1.323(7) . ?
C77 C01Z 1.366(7) . ?
C77 H77 0.9500 . ?
C20 C21 1.533(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C63 C62 1.369(8) . ?
C63 H63 0.9500 . ?
C60 C61 1.384(7) . ?
C60 H60 0.9500 . ?
C78 H78 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C76 C75 1.354(7) . ?
C76 C71 1.392(8) . ?
C76 H76 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43 C42 1.481(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C01Z C026 1.384(7) . ?
C01Z H01Z 0.9500 . ?
C61 C62 1.347(8) . ?
C61 H61 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C75 C74 1.377(7) . ?
C75 H75 0.9500 . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C026 H026 0.9500 . ?
C23 C22 1.506(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C21 C22 1.498(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 C17 1.558(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C62 H62 0.9500 . ?
C17 C16 1.463(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C72 C71 1.378(9) . ?
C72 C73 1.421(10) . ?
C72 H72 0.9500 . ?
C74 C73 1.370(8) . ?
C74 H74 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C71 H71 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C73 H73 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C1 N1 179.3(3) . . . . ?
C7 C2 C1 N1 -1.6(4) . . . . ?
K3 C2 C1 N1 107.4(3) 2_766 . . . ?
C3 C2 C1 C6 4.2(4) . . . . ?
C7 C2 C1 C6 -176.7(3) . . . . ?
K3 C2 C1 C6 -67.7(3) 2_766 . . . ?
C3 C2 C1 K3 71.9(3) . . . 2_766 ?
C7 C2 C1 K3 -109.0(3) . . . 2_766 ?
C26 N1 C1 C2 124.0(3) . . . . ?
Mg1 N1 C1 C2 -87.5(3) . . . . ?
K2 N1 C1 C2 37.3(4) . . . . ?
C26 N1 C1 C6 -60.9(4) . . . . ?
Mg1 N1 C1 C6 87.6(3) . . . . ?
K2 N1 C1 C6 -147.6(2) . . . . ?
C26 N1 C1 K3 -150.3(2) . . . 2_766 ?
Mg1 N1 C1 K3 -1.8(3) . . . 2_766 ?
K2 N1 C1 K3 123.01(17) . . . 2_766 ?
C1 N1 C26 C25 145.4(3) . . . . ?
Mg1 N1 C26 C25 -5.5(4) . . . . ?
K2 N1 C26 C25 -88.2(3) . . . . ?
C1 N1 C26 C27 -38.3(5) . . . . ?
Mg1 N1 C26 C27 170.9(3) . . . . ?
K2 N1 C26 C27 88.2(3) . . . . ?
C1 N1 C26 K2 -126.5(2) . . . . ?
Mg1 N1 C26 K2 82.68(16) . . . . ?
C2 C1 C6 C5 -5.3(5) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
K3 C1 C6 C5 -70.9(3) 2_766 . . . ?
C2 C1 C6 C19 172.6(3) . . . . ?
N1 C1 C6 C19 -2.7(4) . . . . ?
K3 C1 C6 C19 107.0(3) 2_766 . . . ?
C2 C1 C6 K3 65.6(3) . . . 2_766 ?
N1 C1 C6 K3 -109.7(3) . . . 2_766 ?
C44 N2 C36 C35 -11.0(5) . . . . ?
Mg1 N2 C36 C35 -176.9(3) . . . . ?
C44 N2 C36 C37 171.6(3) . . . . ?
Mg1 N2 C36 C37 5.6(4) . . . . ?
N1 C26 C27 C28 -178.9(3) . . . . ?
C25 C26 C27 C28 -2.5(5) . . . . ?
K2 C26 C27 C28 -97.6(3) . . . . ?
N1 C26 C27 K2 -81.3(3) . . . . ?
C25 C26 C27 K2 95.1(3) . . . . ?
C48 C49 C56 C57 87.5(4) . . . . ?
C44 C49 C56 C57 -91.0(4) . . . . ?
K1 C49 C56 C57 -174.7(2) . . . . ?
C48 C49 C56 C58 -38.2(4) . . . . ?
C44 C49 C56 C58 143.3(3) . . . . ?
K1 C49 C56 C58 59.5(3) . . . . ?
C36 N2 C44 C49 115.4(3) . . . . ?
Mg1 N2 C44 C49 -79.3(4) . . . . ?
C36 N2 C44 C45 -68.6(4) . . . . ?
Mg1 N2 C44 C45 96.8(3) . . . . ?
C36 N2 C44 K1 -158.8(2) . . . . ?
Mg1 N2 C44 K1 6.5(3) . . . . ?
C48 C49 C44 N2 174.9(3) . . . . ?
C56 C49 C44 N2 -6.5(4) . . . . ?
K1 C49 C44 N2 99.7(3) . . . . ?
C48 C49 C44 C45 -1.2(5) . . . . ?
C56 C49 C44 C45 177.3(3) . . . . ?
K1 C49 C44 C45 -76.5(3) . . . . ?
C48 C49 C44 K1 75.3(3) . . . . ?
C56 C49 C44 K1 -106.2(3) . . . . ?
C37 O1 C25 C30 15.9(5) . . . . ?
Mg1 O1 C25 C30 -175.2(3) . . . . ?
C37 O1 C25 C26 -159.4(3) . . . . ?
Mg1 O1 C25 C26 9.5(4) . . . . ?
C37 O1 C25 K2 139.0(3) . . . . ?
Mg1 O1 C25 K2 -52.1(2) . . . . ?
N1 C26 C25 C30 -177.5(4) . . . . ?
C27 C26 C25 C30 5.8(6) . . . . ?
K2 C26 C25 C30 101.7(4) . . . . ?
N1 C26 C25 O1 -2.3(5) . . . . ?
C27 C26 C25 O1 -179.1(3) . . . . ?
K2 C26 C25 O1 -83.1(3) . . . . ?
N1 C26 C25 K2 80.8(3) . . . . ?
C27 C26 C25 K2 -95.9(3) . . . . ?
C25 O1 C37 C32 -15.4(5) . . . . ?
Mg1 O1 C37 C32 175.7(3) . . . . ?
C25 O1 C37 C36 166.4(3) . . . . ?
Mg1 O1 C37 C36 -2.6(4) . . . . ?
N2 C36 C37 C32 179.9(4) . . . . ?
C35 C36 C37 C32 2.0(6) . . . . ?
N2 C36 C37 O1 -2.0(5) . . . . ?
C35 C36 C37 O1 -179.8(3) . . . . ?
C65 C65 C70 C69 -178.5(4) 2_766 . . . ?
C66 C65 C70 C69 1.8(4) . . . . ?
K1 C65 C70 C69 64.3(3) . . . . ?
K3 C65 C70 C69 -61.9(3) . . . . ?
C65 C65 C70 K1 117.2(4) 2_766 . . . ?
C66 C65 C70 K1 -62.5(2) . . . . ?
K3 C65 C70 K1 -126.27(8) . . . . ?
C65 C65 C70 K3 -116.6(4) 2_766 . . . ?
C66 C65 C70 K3 63.8(2) . . . . ?
K1 C65 C70 K3 126.27(8) . . . . ?
C3 C2 C7 C8 -32.6(4) . . . . ?
C1 C2 C7 C8 148.3(3) . . . . ?
K3 C2 C7 C8 57.3(3) 2_766 . . . ?
C3 C2 C7 C12 91.3(4) . . . . ?
C1 C2 C7 C12 -87.8(4) . . . . ?
K3 C2 C7 C12 -178.9(2) 2_766 . . . ?
C65 C70 C69 C68 -0.7(5) . . . . ?
K1 C70 C69 C68 66.2(3) . . . . ?
K3 C70 C69 C68 -63.1(3) . . . . ?
C65 C70 C69 K1 -66.9(3) . . . . ?
K3 C70 C69 K1 -129.34(10) . . . . ?
C65 C70 C69 K3 62.4(3) . . . . ?
K1 C70 C69 K3 129.34(10) . . . . ?
N2 C44 C45 C46 -175.6(3) . . . . ?
C49 C44 C45 C46 0.5(5) . . . . ?
K1 C44 C45 C46 -74.1(3) . . . . ?
N2 C44 C45 C50 0.2(5) . . . . ?
C49 C44 C45 C50 176.3(3) . . . . ?
K1 C44 C45 C50 101.8(3) . . . . ?
N2 C44 C45 K1 -101.5(3) . . . . ?
C49 C44 C45 K1 74.6(3) . . . . ?
C44 C49 C48 C47 1.7(5) . . . . ?
C56 C49 C48 C47 -176.8(3) . . . . ?
K1 C49 C48 C47 70.7(3) . . . . ?
C44 C49 C48 K1 -69.0(3) . . . . ?
C56 C49 C48 K1 112.5(3) . . . . ?
C65 C65 C66 C67 179.0(4) 2_766 . . . ?
C70 C65 C66 C67 -1.3(4) . . . . ?
K1 C65 C66 C67 -63.9(3) . . . . ?
K3 C65 C66 C67 65.9(3) . . . . ?
C65 C65 C66 K3 113.2(4) 2_766 . . . ?
C70 C65 C66 K3 -67.1(2) . . . . ?
K1 C65 C66 K3 -129.78(9) . . . . ?
C65 C65 C66 K1 -117.1(4) 2_766 . . . ?
C70 C65 C66 K1 62.6(2) . . . . ?
K3 C65 C66 K1 129.78(9) . . . . ?
C5 C6 C19 C20 -71.0(4) . . . . ?
C1 C6 C19 C20 111.0(4) . . . . ?
K3 C6 C19 C20 -162.1(3) 2_766 . . . ?
C5 C6 C19 C24 54.7(4) . . . . ?
C1 C6 C19 C24 -123.2(4) . . . . ?
K3 C6 C19 C24 -36.4(4) 2_766 . . . ?
C1 C6 C5 C4 2.7(5) . . . . ?
C19 C6 C5 C4 -175.3(3) . . . . ?
K3 C6 C5 C4 -65.8(3) 2_766 . . . ?
C1 C6 C5 K3 68.4(3) . . . 2_766 ?
C19 C6 C5 K3 -109.5(3) . . . 2_766 ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C7 C2 C3 C4 -179.6(3) . . . . ?
K3 C2 C3 C4 72.0(3) 2_766 . . . ?
C1 C2 C3 K3 -72.5(3) . . . 2_766 ?
C7 C2 C3 K3 108.4(3) . . . 2_766 ?
C49 C48 C47 C46 -1.3(5) . . . . ?
K1 C48 C47 C46 61.5(3) . . . . ?
C49 C48 C47 C53 177.0(3) . . . . ?
K1 C48 C47 C53 -120.2(3) . . . . ?
C70 C69 C68 C67 -1.1(5) . . . . ?
K1 C69 C68 C67 66.5(3) . . . . ?
K3 C69 C68 C67 -67.1(3) . . . . ?
C70 C69 C68 K1 -67.5(3) . . . . ?
K3 C69 C68 K1 -133.56(10) . . . . ?
C70 C69 C68 K3 66.0(3) . . . . ?
K1 C69 C68 K3 133.56(10) . . . . ?
N2 C36 C35 C34 179.8(4) . . . . ?
C37 C36 C35 C34 -2.6(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
K2 C27 C28 C29 -68.1(4) . . . . ?
C26 C27 C28 C39 -177.6(4) . . . . ?
K2 C27 C28 C39 114.7(3) . . . . ?
C48 C47 C46 C45 0.5(5) . . . . ?
C53 C47 C46 C45 -177.8(3) . . . . ?
C48 C47 C46 K1 -59.6(3) . . . . ?
C53 C47 C46 K1 122.1(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C50 C45 C46 C47 -176.2(3) . . . . ?
K1 C45 C46 C47 -65.9(3) . . . . ?
C44 C45 C46 K1 65.8(3) . . . . ?
C50 C45 C46 K1 -110.3(3) . . . . ?
C65 C66 C67 C68 -0.4(5) . . . . ?
K3 C66 C67 C68 68.4(3) . . . . ?
K1 C66 C67 C68 -67.0(3) . . . . ?
C65 C66 C67 K1 66.6(3) . . . . ?
K3 C66 C67 K1 135.39(10) . . . . ?
C65 C66 C67 K3 -68.8(3) . . . . ?
K1 C66 C67 K3 -135.39(10) . . . . ?
C69 C68 C67 C66 1.6(5) . . . . ?
K1 C68 C67 C66 68.3(3) . . . . ?
K3 C68 C67 C66 -68.6(3) . . . . ?
C69 C68 C67 K1 -66.7(3) . . . . ?
K3 C68 C67 K1 -136.88(10) . . . . ?
C69 C68 C67 K3 70.2(3) . . . . ?
K1 C68 C67 K3 136.88(10) . . . . ?
O1 C25 C30 C29 179.5(3) . . . . ?
C26 C25 C30 C29 -5.8(6) . . . . ?
K2 C25 C30 C29 66.2(4) . . . . ?
O1 C25 C30 C31 -1.8(6) . . . . ?
C26 C25 C30 C31 172.8(4) . . . . ?
K2 C25 C30 C31 -115.1(4) . . . . ?
O1 C37 C32 C33 -178.5(3) . . . . ?
C36 C37 C32 C33 -0.5(6) . . . . ?
O1 C37 C32 C31 0.8(6) . . . . ?
C36 C37 C32 C31 178.8(4) . . . . ?
C6 C5 C4 C3 1.1(5) . . . . ?
K3 C5 C4 C3 -63.4(3) 2_766 . . . ?
C6 C5 C4 C13 -178.2(3) . . . . ?
K3 C5 C4 C13 117.3(3) 2_766 . . . ?
C6 C5 C4 K3 64.5(3) . . . 2_766 ?
C2 C3 C4 C5 -2.2(5) . . . . ?
K3 C3 C4 C5 66.2(3) 2_766 . . . ?
C2 C3 C4 C13 177.1(3) . . . . ?
K3 C3 C4 C13 -114.5(3) 2_766 . . . ?
C2 C3 C4 K3 -68.4(3) . . . 2_766 ?
C2 C7 C12 C11 176.5(3) . . . . ?
C8 C7 C12 C11 -56.7(4) . . . . ?
C2 C7 C12 K2 96.8(2) . . . . ?
C8 C7 C12 K2 -136.4(2) . . . . ?
C36 C35 C34 C33 1.8(6) . . . . ?
C36 C35 C34 C43 177.4(4) . . . . ?
C46 C47 C53 C55 -38.4(5) . . . . ?
C48 C47 C53 C55 143.4(4) . . . . ?
C46 C47 C53 C54 85.1(4) . . . . ?
C48 C47 C53 C54 -93.1(4) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C39 C28 C29 C30 177.6(4) . . . . ?
C25 C30 C29 C28 2.5(6) . . . . ?
C31 C30 C29 C28 -176.2(4) . . . . ?
C2 C7 C8 C9 -177.6(3) . . . . ?
C12 C7 C8 C9 56.5(4) . . . . ?
C35 C34 C33 C32 -0.1(6) . . . . ?
C43 C34 C33 C32 -175.9(4) . . . . ?
C37 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 -179.8(4) . . . . ?
C46 C45 C50 C52 61.2(4) . . . . ?
C44 C45 C50 C52 -114.7(4) . . . . ?
K1 C45 C50 C52 -34.8(4) . . . . ?
C46 C45 C50 C51 -62.8(5) . . . . ?
C44 C45 C50 C51 121.3(4) . . . . ?
K1 C45 C50 C51 -158.8(3) . . . . ?
C7 C8 C9 C10 -56.6(4) . . . . ?
C27 C28 C39 C38 103.5(4) . . . . ?
C29 C28 C39 C38 -73.7(5) . . . . ?
C63 C64 C59 C60 -2.1(6) . . . . ?
K2 C64 C59 C60 -76.7(3) . . . . ?
C63 C64 C59 Mg1 167.7(3) . . . . ?
K2 C64 C59 Mg1 93.1(3) . . . . ?
C63 C64 C59 K2 74.6(4) . . . . ?
C15 C14 C13 C18 -52.4(6) . . . . ?
C15 C14 C13 C4 177.4(4) . . . . ?
C5 C4 C13 C18 92.9(5) . . . . ?
C3 C4 C13 C18 -86.3(5) . . . . ?
K3 C4 C13 C18 -174.8(3) 2_766 . . . ?
C5 C4 C13 C14 -136.5(4) . . . . ?
C3 C4 C13 C14 44.3(6) . . . . ?
K3 C4 C13 C14 -44.2(5) 2_766 . . . ?
C37 C32 C31 C41 -108.4(5) . . . . ?
C33 C32 C31 C41 70.9(5) . . . . ?
C37 C32 C31 C30 11.7(6) . . . . ?
C33 C32 C31 C30 -169.0(4) . . . . ?
C37 C32 C31 C40 131.3(4) . . . . ?
C33 C32 C31 C40 -49.5(6) . . . . ?
C25 C30 C31 C41 109.7(5) . . . . ?
C29 C30 C31 C41 -71.6(6) . . . . ?
C25 C30 C31 C32 -11.3(6) . . . . ?
C29 C30 C31 C32 167.3(4) . . . . ?
C25 C30 C31 C40 -132.0(4) . . . . ?
C29 C30 C31 C40 46.6(5) . . . . ?
C78 C79 C01K C026 1.3(7) . . . . ?
C8 C9 C10 C11 55.1(5) . . . . ?
C20 C19 C24 C23 -57.5(5) . . . . ?
C6 C19 C24 C23 175.2(3) . . . . ?
C6 C19 C20 C21 -175.6(4) . . . . ?
C24 C19 C20 C21 57.2(5) . . . . ?
C9 C10 C11 C12 -55.7(5) . . . . ?
C9 C10 C11 K2 38.7(7) . . . . ?
C7 C12 C11 C10 57.4(4) . . . . ?
K2 C12 C11 C10 146.3(3) . . . . ?
C7 C12 C11 K2 -88.8(3) . . . . ?
C59 C64 C63 C62 2.0(7) . . . . ?
K2 C64 C63 C62 61.8(4) . . . . ?
C64 C59 C60 C61 0.5(6) . . . . ?
Mg1 C59 C60 C61 -170.2(3) . . . . ?
K2 C59 C60 C61 -85.2(4) . . . . ?
C64 C59 C60 K2 85.7(3) . . . . ?
Mg1 C59 C60 K2 -84.9(2) . . . . ?
C01Z C77 C78 C79 2.6(7) . . . . ?
C01K C79 C78 C77 -2.0(7) . . . . ?
C33 C34 C43 C42 -135.6(5) . . . . ?
C35 C34 C43 C42 48.7(6) . . . . ?
C78 C77 C01Z C026 -2.5(7) . . . . ?
C59 C60 C61 C62 1.5(7) . . . . ?
K2 C60 C61 C62 -73.3(5) . . . . ?
C59 C60 C61 K2 74.8(4) . . . . ?
C71 C76 C75 C74 1.6(8) . . . . ?
K2 C76 C75 C74 69.5(5) . . . . ?
C71 C76 C75 K2 -67.9(4) . . . . ?
C13 C14 C15 C16 50.4(6) . . . . ?
C79 C01K C026 C01Z -1.2(7) . . . . ?
C77 C01Z C026 C01K 1.8(7) . . . . ?
C19 C24 C23 C22 56.0(5) . . . . ?
C19 C20 C21 C22 -55.3(5) . . . . ?
C20 C21 C22 C23 53.6(6) . . . . ?
C24 C23 C22 C21 -54.1(6) . . . . ?
C14 C13 C18 C17 53.6(6) . . . . ?
C4 C13 C18 C17 -174.7(4) . . . . ?
C60 C61 C62 C63 -1.7(7) . . . . ?
K2 C61 C62 C63 -59.1(5) . . . . ?
C64 C63 C62 C61 0.1(7) . . . . ?
C13 C18 C17 C16 -54.3(7) . . . . ?
C76 C75 C74 C73 -1.5(8) . . . . ?
K2 C75 C74 C73 65.2(5) . . . . ?
C76 C75 C74 K2 -66.7(5) . . . . ?
C18 C17 C16 C15 53.5(7) . . . . ?
C14 C15 C16 C17 -52.5(6) . . . . ?
C73 C72 C71 C76 0.3(8) . . . . ?
K2 C72 C71 C76 71.1(4) . . . . ?
C73 C72 C71 K2 -70.8(5) . . . . ?
C75 C76 C71 C72 -1.0(7) . . . . ?
K2 C76 C71 C72 -71.6(5) . . . . ?
C75 C76 C71 K2 70.6(4) . . . . ?
C75 C74 C73 C72 0.7(8) . . . . ?
K2 C74 C73 C72 64.7(5) . . . . ?
C75 C74 C73 K2 -63.9(5) . . . . ?
C71 C72 C73 C74 -0.2(8) . . . . ?
K2 C72 C73 C74 -67.5(5) . . . . ?
C71 C72 C73 K2 67.4(5) . . . . ?
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 -0.080 -0.128 -0.628 1997.4 493.3 '12 C6H6'
