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#$Date: 2025-08-05 23:44:55 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134776.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_7134776
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            'C80 H110 Mg N2 O3'
_chemical_formula_weight         1172.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 104.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.500(4)
_cell_length_b                   17.780(4)
_cell_length_c                   22.860(5)
_cell_measurement_reflns_used    28099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      0.922
_cell_volume                     6875(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            188359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.922
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.075
_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            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 12852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1573
_refine_ls_number_reflns         28099
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0367
_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)+(0.0637P)²+1.0741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                27361
_reflns_number_total             28099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03202d2.cif
_cod_data_source_block           cj1748
_cod_depositor_comments
'Adding full bibliography for 7134774--7134781.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7134776
_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   0.991
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Mg1 Mg 0.17786(4) 0.69327(3) 0.01536(3) 0.01905(13) Uani 1 1 d . . . . .
Mg2 Mg 0.82160(4) 0.31652(3) 0.48732(3) 0.01880(12) Uani 1 1 d . . . . .
O1 O 0.15762(8) 0.65485(7) 0.09481(6) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.08464(8) 0.63348(8) -0.03895(6) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.21893(9) 0.74555(8) -0.05039(6) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.83812(8) 0.35367(7) 0.40683(6) 0.0208(3) Uani 1 1 d . . . . .
O5 O 0.78577(8) 0.26149(8) 0.55445(6) 0.0242(3) Uani 1 1 d . . . . .
O6 O 0.90480(8) 0.38713(8) 0.53906(6) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.12830(10) 0.78569(9) 0.04901(7) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.25983(10) 0.60633(9) 0.04097(7) 0.0220(3) Uani 1 1 d . . . . .
N3 N 0.88954(9) 0.23250(9) 0.46209(7) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.72744(9) 0.39012(9) 0.45487(7) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.13399(11) 0.86141(10) 0.03079(8) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.08832(11) 0.88535(10) -0.02677(9) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.10643(12) 0.95386(11) -0.05027(9) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.076249 0.969326 -0.089111 0.030 Uiso 1 1 calc R U . . .
C4 C 0.16751(12) 1.00022(11) -0.01838(9) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.20686(12) 0.97885(11) 0.04017(9) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.245935 1.011512 0.063518 0.028 Uiso 1 1 calc R U . . .
C6 C 0.19105(11) 0.91099(11) 0.06601(9) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.01804(12) 0.83847(11) -0.06025(9) 0.0225(4) Uani 1 1 d . . . . .
H7 H 0.034717 0.784516 -0.056178 0.027 Uiso 1 1 calc R U . . .
C8 C -0.05006(12) 0.84754(13) -0.02967(10) 0.0299(4) Uani 1 1 d . . . . .
H8A H -0.031724 0.832124 0.013267 0.036 Uiso 1 1 calc R U . . .
H8B H -0.065588 0.901160 -0.030731 0.036 Uiso 1 1 calc R U . . .
C9 C -0.12198(13) 0.80026(13) -0.06095(10) 0.0323(5) Uani 1 1 d . . . . .
H9A H -0.107787 0.746249 -0.057340 0.039 Uiso 1 1 calc R U . . .
H9B H -0.165131 0.808574 -0.040887 0.039 Uiso 1 1 calc R U . . .
C10 C -0.15028(13) 0.82168(13) -0.12773(11) 0.0332(5) Uani 1 1 d . . . . .
H10Q H -0.167536 0.874888 -0.131277 0.040 Uiso 1 1 calc R U . . .
H10R H -0.196158 0.790070 -0.147607 0.040 Uiso 1 1 calc R U . . .
C11 C -0.08415(13) 0.81083(13) -0.15948(10) 0.0329(5) Uani 1 1 d . . . . .
H11G H -0.070417 0.756794 -0.159273 0.039 Uiso 1 1 calc R U . . .
H11H H -0.102764 0.827273 -0.202151 0.039 Uiso 1 1 calc R U . . .
C12 C -0.01075(14) 0.85588(14) -0.12808(10) 0.0341(5) Uani 1 1 d . . . . .
H12W H -0.022869 0.910215 -0.133423 0.041 Uiso 1 1 calc R U . . .
H12X H 0.032242 0.844589 -0.147693 0.041 Uiso 1 1 calc R U . . .
C13 C 0.18954(13) 1.07152(11) -0.04658(9) 0.0266(4) Uani 1 1 d . . . . .
H13 H 0.237504 1.092921 -0.017749 0.032 Uiso 1 1 calc R U . . .
C14 C 0.12404(14) 1.13120(12) -0.05606(11) 0.0326(5) Uani 1 1 d . . . . .
H14A H 0.074586 1.110149 -0.082147 0.039 Uiso 1 1 calc R U . . .
H14B H 0.114180 1.144063 -0.016493 0.039 Uiso 1 1 calc R U . . .
C15 C 0.14599(16) 1.20282(13) -0.08536(13) 0.0422(6) Uani 1 1 d . . . . .
H15A H 0.101260 1.238681 -0.092730 0.051 Uiso 1 1 calc R U . . .
H15B H 0.192194 1.226962 -0.057464 0.051 Uiso 1 1 calc R U . . .
C16 C 0.16544(18) 1.18492(16) -0.14441(12) 0.0485(7) Uani 1 1 d . . . . .
H16A H 0.180954 1.231679 -0.161890 0.058 Uiso 1 1 calc R U . . .
H16B H 0.117918 1.164441 -0.173358 0.058 Uiso 1 1 calc R U . . .
C17 C 0.23222(18) 1.12817(15) -0.13533(12) 0.0463(6) Uani 1 1 d . . . . .
H17A H 0.280989 1.150204 -0.109038 0.056 Uiso 1 1 calc R U . . .
H17B H 0.242510 1.116066 -0.174889 0.056 Uiso 1 1 calc R U . . .
C18 C 0.21110(17) 1.05570(14) -0.10617(12) 0.0392(5) Uani 1 1 d . . . . .
H18A H 0.165913 1.030832 -0.134624 0.047 Uiso 1 1 calc R U . . .
H18B H 0.256667 1.020792 -0.098523 0.047 Uiso 1 1 calc R U . . .
C19 C 0.23613(11) 0.89089(11) 0.13047(9) 0.0227(4) Uani 1 1 d . . . . .
H19 H 0.199869 0.859442 0.147764 0.027 Uiso 1 1 calc R U . . .
C20 C 0.31002(13) 0.84355(13) 0.13346(10) 0.0318(5) Uani 1 1 d . . . . .
H20A H 0.348640 0.873410 0.118246 0.038 Uiso 1 1 calc R U . . .
H20B H 0.295606 0.798703 0.107286 0.038 Uiso 1 1 calc R U . . .
C21 C 0.34780(14) 0.81857(14) 0.19891(10) 0.0361(5) Uani 1 1 d . . . . .
H21A H 0.310711 0.785099 0.212719 0.043 Uiso 1 1 calc R U . . .
H21B H 0.396502 0.789595 0.200148 0.043 Uiso 1 1 calc R U . . .
C22 C 0.36808(14) 0.88528(14) 0.24145(10) 0.0361(5) Uani 1 1 d . . . . .
H22A H 0.410199 0.915365 0.230835 0.043 Uiso 1 1 calc R U . . .
H22B H 0.388517 0.866971 0.283466 0.043 Uiso 1 1 calc R U . . .
C23 C 0.29624(15) 0.93468(14) 0.23778(10) 0.0370(5) Uani 1 1 d . . . . .
H23A H 0.312074 0.979670 0.263552 0.044 Uiso 1 1 calc R U . . .
H23B H 0.256689 0.906562 0.253279 0.044 Uiso 1 1 calc R U . . .
C24 C 0.25900(14) 0.95942(12) 0.17214(10) 0.0325(5) Uani 1 1 d . . . . .
H24A H 0.211365 0.990139 0.170656 0.039 Uiso 1 1 calc R U . . .
H24B H 0.297126 0.990918 0.157718 0.039 Uiso 1 1 calc R U . . .
C25 C 0.11849(10) 0.70054(10) 0.12695(8) 0.0196(3) Uani 1 1 d . . . . .
C26 C 0.10146(11) 0.77204(11) 0.09960(8) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.06045(12) 0.82095(11) 0.12885(9) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.045246 0.869113 0.111819 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04131(12) 0.80057(11) 0.18258(9) 0.0264(4) Uani 1 1 d . . . . .
C29 C 0.06372(12) 0.73058(11) 0.20855(9) 0.0244(4) Uani 1 1 d . . . . .
H29 H 0.051587 0.717597 0.245469 0.029 Uiso 1 1 calc R U . . .
C30 C 0.10418(11) 0.67872(10) 0.18077(9) 0.0206(4) Uani 1 1 d . . . . .
C31 C 0.13333(11) 0.60257(10) 0.20962(8) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.19163(11) 0.56677(10) 0.17806(8) 0.0202(4) Uani 1 1 d . . . . .
C33 C 0.23838(12) 0.50386(11) 0.20246(9) 0.0234(4) Uani 1 1 d . . . . .
H33 H 0.232637 0.481687 0.238898 0.028 Uiso 1 1 calc R U . . .
C34 C 0.29246(12) 0.47415(11) 0.17388(9) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.30249(12) 0.50674(11) 0.12052(9) 0.0242(4) Uani 1 1 d . . . . .
H35 H 0.340945 0.486448 0.102215 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25696(11) 0.56885(11) 0.09333(9) 0.0215(4) Uani 1 1 d . . . . .
C37 C 0.20184(11) 0.59477(10) 0.12449(9) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.0458(3) 0.92647(15) 0.23336(15) 0.0623(9) Uani 1 1 d D U . . .
H38A H 0.059044 0.950306 0.198571 0.093 Uiso 1 1 calc R U . . .
H38B H 0.094569 0.913387 0.263727 0.093 Uiso 1 1 calc R U . . .
H38C H 0.014663 0.961422 0.251079 0.093 Uiso 1 1 calc R U . . .
C39 C -0.00155(16) 0.85634(13) 0.21298(11) 0.0378(5) Uani 1 1 d D . . . .
H39A H -0.052267 0.870307 0.184345 0.045 Uiso 1 1 calc R U . . .
H39B H -0.013781 0.832002 0.248464 0.045 Uiso 1 1 calc R U . . .
C40 C 0.06185(13) 0.55051(12) 0.20493(11) 0.0302(4) Uani 1 1 d . . . . .
H40A H 0.035097 0.542131 0.162212 0.045 Uiso 1 1 calc R U . . .
H40B H 0.024987 0.573970 0.225279 0.045 Uiso 1 1 calc R U . . .
H40C H 0.079893 0.502247 0.224293 0.045 Uiso 1 1 calc R U . . .
C41 C 0.17544(13) 0.61507(12) 0.27682(9) 0.0289(4) Uani 1 1 d . . . . .
H41A H 0.195081 0.566859 0.295514 0.043 Uiso 1 1 calc R U . . .
H41B H 0.138110 0.636645 0.297662 0.043 Uiso 1 1 calc R U . . .
H41C H 0.219917 0.649677 0.280043 0.043 Uiso 1 1 calc R U . . .
C42 C 0.32416(13) 0.36622(12) 0.25241(10) 0.0292(4) Uani 1 1 d . . . . .
H42A H 0.268590 0.350634 0.241097 0.044 Uiso 1 1 calc R U . . .
H42B H 0.333263 0.400388 0.287156 0.044 Uiso 1 1 calc R U . . .
H42C H 0.358004 0.321804 0.263203 0.044 Uiso 1 1 calc R U . . .
C43 C 0.34382(13) 0.40646(12) 0.19911(10) 0.0292(4) Uani 1 1 d . . . . .
H43A H 0.399544 0.423320 0.211869 0.035 Uiso 1 1 calc R U . . .
H43B H 0.339709 0.369605 0.165983 0.035 Uiso 1 1 calc R U . . .
C44 C 0.32294(12) 0.58493(11) 0.01534(9) 0.0231(4) Uani 1 1 d . . . . .
C45 C 0.39952(12) 0.61431(12) 0.03896(9) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.46035(13) 0.59447(14) 0.01256(10) 0.0323(5) Uani 1 1 d . . . . .
H46 H 0.511780 0.614152 0.029319 0.039 Uiso 1 1 calc R U . . .
C47 C 0.44857(14) 0.54725(15) -0.03704(10) 0.0364(5) Uani 1 1 d . . . . .
C48 C 0.37254(14) 0.51900(14) -0.06025(10) 0.0337(5) Uani 1 1 d . . . . .
H48 H 0.363072 0.486786 -0.094520 0.040 Uiso 1 1 calc R U . . .
C49 C 0.30965(13) 0.53605(12) -0.03525(9) 0.0266(4) Uani 1 1 d . . . . .
C50 C 0.41784(12) 0.66884(13) 0.09212(10) 0.0291(4) Uani 1 1 d . . . . .
H50 H 0.366897 0.681718 0.101919 0.035 Uiso 1 1 calc R U . . .
C51 C 0.47263(15) 0.63370(15) 0.14849(11) 0.0390(5) Uani 1 1 d . . . . .
H51A H 0.447846 0.588396 0.159750 0.059 Uiso 1 1 calc R U . . .
H51B H 0.482154 0.669899 0.181907 0.059 Uiso 1 1 calc R U . . .
H51C H 0.522996 0.620274 0.139946 0.059 Uiso 1 1 calc R U . . .
C52 C 0.45411(16) 0.74190(15) 0.07618(12) 0.0409(5) Uani 1 1 d . . . . .
H52A H 0.505602 0.731126 0.068502 0.061 Uiso 1 1 calc R U . . .
H52B H 0.461024 0.777350 0.109955 0.061 Uiso 1 1 calc R U . . .
H52C H 0.418942 0.763998 0.039862 0.061 Uiso 1 1 calc R U . . .
C53 C 0.51893(16) 0.5294(2) -0.06279(13) 0.0488(7) Uani 1 1 d . . . . .
H53 H 0.552522 0.575644 -0.054435 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5696(2) 0.4691(3) -0.02716(17) 0.0780(13) Uani 1 1 d . . . . .
H54A H 0.583479 0.482512 0.015867 0.117 Uiso 1 1 calc R U . . .
H54B H 0.617939 0.463937 -0.040945 0.117 Uiso 1 1 calc R U . . .
H54C H 0.540630 0.421409 -0.033002 0.117 Uiso 1 1 calc R U . . .
C55 C 0.49950(17) 0.5211(2) -0.12927(13) 0.0510(7) Uani 1 1 d . . . . .
H55A H 0.469625 0.474449 -0.141033 0.076 Uiso 1 1 calc R U . . .
H55B H 0.548446 0.519183 -0.142553 0.076 Uiso 1 1 calc R U . . .
H55C H 0.467547 0.564000 -0.148312 0.076 Uiso 1 1 calc R U . . .
C56 C 0.22812(13) 0.50304(12) -0.06132(10) 0.0280(4) Uani 1 1 d . . . . .
H56 H 0.188856 0.539249 -0.052397 0.034 Uiso 1 1 calc R U . . .
C57 C 0.21756(16) 0.42804(13) -0.03084(11) 0.0373(5) Uani 1 1 d . . . . .
H57A H 0.255405 0.391149 -0.038586 0.056 Uiso 1 1 calc R U . . .
H57B H 0.163615 0.409457 -0.047384 0.056 Uiso 1 1 calc R U . . .
H57C H 0.226933 0.435716 0.012883 0.056 Uiso 1 1 calc R U . . .
C58 C 0.20749(14) 0.49217(13) -0.13022(10) 0.0335(5) Uani 1 1 d . . . . .
H58A H 0.217091 0.539170 -0.149569 0.050 Uiso 1 1 calc R U . . .
H58B H 0.151657 0.478218 -0.144831 0.050 Uiso 1 1 calc R U . . .
H58C H 0.240544 0.452184 -0.140229 0.050 Uiso 1 1 calc R U . . .
C59 C 0.05245(12) 0.57071(12) -0.01075(10) 0.0266(4) Uani 1 1 d . . . . .
H59A H 0.023590 0.589670 0.018254 0.032 Uiso 1 1 calc R U . . .
H59B H 0.095359 0.536924 0.010962 0.032 Uiso 1 1 calc R U . . .
C60 C -0.00343(13) 0.52954(12) -0.06299(10) 0.0299(4) Uani 1 1 d . . . . .
H60A H -0.048900 0.507848 -0.050490 0.036 Uiso 1 1 calc R U . . .
H60B H 0.024271 0.488970 -0.078985 0.036 Uiso 1 1 calc R U . . .
C61 C -0.02984(13) 0.59217(12) -0.10954(10) 0.0293(4) Uani 1 1 d . . . . .
H61A H -0.050410 0.571649 -0.150854 0.035 Uiso 1 1 calc R U . . .
H61B H -0.070608 0.624536 -0.099335 0.035 Uiso 1 1 calc R U . . .
C62 C 0.04685(12) 0.63426(11) -0.10348(9) 0.0251(4) Uani 1 1 d . . . . .
H62A H 0.080287 0.608750 -0.126409 0.030 Uiso 1 1 calc R U . . .
H62B H 0.036672 0.686468 -0.118524 0.030 Uiso 1 1 calc R U . . .
C63 C 0.22846(13) 0.70886(12) -0.10491(9) 0.0269(4) Uani 1 1 d . . . . .
H63A H 0.188883 0.727603 -0.141056 0.032 Uiso 1 1 calc R U . . .
H63B H 0.222536 0.653681 -0.102240 0.032 Uiso 1 1 calc R U . . .
C64 C 0.31122(13) 0.72903(13) -0.10801(10) 0.0305(4) Uani 1 1 d . . . . .
H64A H 0.316368 0.726580 -0.150095 0.037 Uiso 1 1 calc R U . . .
H64B H 0.350885 0.695278 -0.082195 0.037 Uiso 1 1 calc R U . . .
C65 C 0.32034(12) 0.80981(12) -0.08401(9) 0.0274(4) Uani 1 1 d . . . . .
H65A H 0.375809 0.820172 -0.061897 0.033 Uiso 1 1 calc R U . . .
H65B H 0.304003 0.846395 -0.117548 0.033 Uiso 1 1 calc R U . . .
C66 C 0.26618(14) 0.81410(13) -0.04177(11) 0.0351(5) Uani 1 1 d . . . . .
H66A H 0.297739 0.818040 0.000766 0.042 Uiso 1 1 calc R U . . .
H66B H 0.231463 0.858773 -0.051409 0.042 Uiso 1 1 calc R U . . .
C67 C 0.88919(11) 0.15526(10) 0.47826(8) 0.0202(4) Uani 1 1 d . . . . .
C68 C 0.83384(11) 0.10529(11) 0.44156(8) 0.0205(4) Uani 1 1 d . . . . .
C69 C 0.82516(11) 0.03258(11) 0.46220(9) 0.0219(4) Uani 1 1 d . . . . .
H69 H 0.787998 -0.000436 0.437256 0.026 Uiso 1 1 calc R U . . .
C70 C 0.86954(12) 0.00710(11) 0.51844(9) 0.0231(4) Uani 1 1 d . . . . .
C71 C 0.92603(12) 0.05550(11) 0.55230(9) 0.0233(4) Uani 1 1 d . . . . .
H71 H 0.958139 0.038390 0.589989 0.028 Uiso 1 1 calc R U . . .
C72 C 0.93770(11) 0.12827(10) 0.53335(9) 0.0210(4) Uani 1 1 d . . . . .
C73 C 0.85761(12) -0.06931(11) 0.54492(9) 0.0242(4) Uani 1 1 d . . . . .
H73 H 0.911191 -0.091374 0.562312 0.029 Uiso 1 1 calc R U . . .
C74 C 0.81086(15) -0.12573(12) 0.49911(10) 0.0328(5) Uani 1 1 d . . . . .
H74A H 0.838046 -0.133467 0.466564 0.039 Uiso 1 1 calc R U . . .
H74B H 0.757663 -0.105045 0.480468 0.039 Uiso 1 1 calc R U . . .
C75 C 0.80244(16) -0.20146(12) 0.52883(11) 0.0373(5) Uani 1 1 d . . . . .
H75A H 0.770495 -0.236085 0.498245 0.045 Uiso 1 1 calc R U . . .
H75B H 0.855341 -0.224204 0.544711 0.045 Uiso 1 1 calc R U . . .
C76 C 0.76280(16) -0.19113(14) 0.58033(12) 0.0413(6) Uani 1 1 d . . . . .
H76A H 0.760083 -0.240195 0.600166 0.050 Uiso 1 1 calc R U . . .
H76B H 0.708088 -0.172793 0.563817 0.050 Uiso 1 1 calc R U . . .
C77 C 0.80838(16) -0.13510(14) 0.62701(11) 0.0388(5) Uani 1 1 d . . . . .
H77A H 0.861208 -0.155913 0.646632 0.047 Uiso 1 1 calc R U . . .
H77B H 0.779818 -0.127210 0.658707 0.047 Uiso 1 1 calc R U . . .
C78 C 0.81794(14) -0.05967(13) 0.59738(10) 0.0327(5) Uani 1 1 d . . . . .
H78A H 0.850353 -0.025539 0.628138 0.039 Uiso 1 1 calc R U . . .
H78B H 0.765310 -0.036252 0.581818 0.039 Uiso 1 1 calc R U . . .
C79 C 0.78369(11) 0.13002(11) 0.37980(9) 0.0230(4) Uani 1 1 d . . . . .
H79 H 0.787450 0.186057 0.378015 0.028 Uiso 1 1 calc R U . . .
C80 C 0.81638(13) 0.09796(14) 0.32866(9) 0.0310(4) Uani 1 1 d . . . . .
H80A H 0.872924 0.111412 0.335844 0.037 Uiso 1 1 calc R U . . .
H80B H 0.812187 0.042426 0.328286 0.037 Uiso 1 1 calc R U . . .
C81 C 0.77006(15) 0.12941(16) 0.26736(10) 0.0401(5) Uani 1 1 d . . . . .
H81A H 0.776792 0.184675 0.266959 0.048 Uiso 1 1 calc R U . . .
H81B H 0.791181 0.107783 0.234779 0.048 Uiso 1 1 calc R U . . .
C82 C 0.68228(16) 0.11043(15) 0.25558(10) 0.0404(6) Uani 1 1 d . . . . .
H82A H 0.652978 0.133206 0.216793 0.048 Uiso 1 1 calc R U . . .
H82B H 0.675132 0.055226 0.252249 0.048 Uiso 1 1 calc R U . . .
C83 C 0.64913(13) 0.13982(14) 0.30657(11) 0.0360(5) Uani 1 1 d . . . . .
H83A H 0.593170 0.124236 0.299326 0.043 Uiso 1 1 calc R U . . .
H83B H 0.650874 0.195478 0.306839 0.043 Uiso 1 1 calc R U . . .
C84 C 0.69602(12) 0.11009(13) 0.36825(10) 0.0290(4) Uani 1 1 d . . . . .
H84A H 0.674632 0.132176 0.400524 0.035 Uiso 1 1 calc R U . . .
H84B H 0.690055 0.054788 0.369483 0.035 Uiso 1 1 calc R U . . .
C85 C 1.00502(11) 0.17478(11) 0.57124(9) 0.0225(4) Uani 1 1 d . . . . .
H85 H 1.000121 0.226924 0.554294 0.027 Uiso 1 1 calc R U . . .
C86 C 1.08493(12) 0.14239(12) 0.56636(10) 0.0288(4) Uani 1 1 d . . . . .
H86A H 1.088794 0.089169 0.579527 0.035 Uiso 1 1 calc R U . . .
H86B H 1.087044 0.143702 0.523507 0.035 Uiso 1 1 calc R U . . .
C87 C 1.15554(13) 0.18603(14) 0.60486(10) 0.0326(5) Uani 1 1 d . . . . .
H87A H 1.205331 0.161828 0.601825 0.039 Uiso 1 1 calc R U . . .
H87B H 1.154903 0.238078 0.589359 0.039 Uiso 1 1 calc R U . . .
C88 C 1.15237(12) 0.18785(12) 0.67106(10) 0.0294(4) Uani 1 1 d . . . . .
H88A H 1.157235 0.136038 0.687461 0.035 Uiso 1 1 calc R U . . .
H88B H 1.197356 0.217687 0.695029 0.035 Uiso 1 1 calc R U . . .
C89 C 1.07513(12) 0.22234(12) 0.67694(9) 0.0267(4) Uani 1 1 d . . . . .
H89A H 1.072684 0.275655 0.664109 0.032 Uiso 1 1 calc R U . . .
H89B H 1.073320 0.220864 0.719854 0.032 Uiso 1 1 calc R U . . .
C90 C 1.00358(12) 0.18002(11) 0.63812(9) 0.0246(4) Uani 1 1 d . . . . .
H90A H 0.954575 0.205987 0.640870 0.030 Uiso 1 1 calc R U . . .
H90B H 1.002490 0.128588 0.654489 0.030 Uiso 1 1 calc R U . . .
C91 C 0.89069(11) 0.31640(11) 0.38105(8) 0.0199(3) Uani 1 1 d . . . . .
C92 C 0.92051(11) 0.25076(10) 0.41443(8) 0.0205(4) Uani 1 1 d . . . . .
C93 C 0.97822(11) 0.21203(11) 0.39300(9) 0.0229(4) Uani 1 1 d . . . . .
H93 H 1.002577 0.168664 0.414052 0.027 Uiso 1 1 calc R U . . .
C94 C 1.00048(12) 0.23605(11) 0.34134(9) 0.0243(4) Uani 1 1 d . . . . .
C95 C 0.96418(12) 0.29845(11) 0.30872(9) 0.0247(4) Uani 1 1 d . . . . .
H95 H 0.978594 0.313293 0.273083 0.030 Uiso 1 1 calc R U . . .
C96 C 0.90641(11) 0.33965(10) 0.32806(9) 0.0209(4) Uani 1 1 d . . . . .
C97 C 0.86140(11) 0.40506(11) 0.29084(9) 0.0217(4) Uani 1 1 d . . . . .
C98 C 0.79511(11) 0.43299(11) 0.31814(9) 0.0212(4) Uani 1 1 d . . . . .
C99 C 0.73811(12) 0.48565(11) 0.28841(9) 0.0257(4) Uani 1 1 d . . . . .
H99 H 0.741183 0.506132 0.250699 0.031 Uiso 1 1 calc R U . . .
C100 C 0.67727(12) 0.50800(12) 0.31373(9) 0.0263(4) Uani 1 1 d . . . . .
C101 C 0.67178(12) 0.47910(11) 0.36943(9) 0.0246(4) Uani 1 1 d . . . . .
H101 H 0.630404 0.495730 0.386250 0.030 Uiso 1 1 calc R U . . .
C102 C 0.72648(11) 0.42585(10) 0.40094(9) 0.0211(4) Uani 1 1 d . . . . .
C103 C 0.78694(11) 0.40646(10) 0.37275(9) 0.0201(4) Uani 1 1 d . . . . .
C104 C 1.02817(16) 0.12568(15) 0.28023(12) 0.0433(6) Uani 1 1 d . . . . .
H10K H 0.988702 0.143151 0.244195 0.065 Uiso 1 1 calc R U . . .
H10L H 1.003166 0.091230 0.303207 0.065 Uiso 1 1 calc R U . . .
H10M H 1.070754 0.099421 0.267902 0.065 Uiso 1 1 calc R U . . .
C105 C 1.06209(12) 0.19268(12) 0.31957(10) 0.0281(4) Uani 1 1 d . . . . .
H10A H 1.103260 0.174756 0.355093 0.034 Uiso 1 1 calc R U . . .
H10B H 1.087750 0.226896 0.296198 0.034 Uiso 1 1 calc R U . . .
C106 C 0.82421(13) 0.37690(12) 0.22595(9) 0.0296(4) Uani 1 1 d . . . . .
H10H H 0.788772 0.334612 0.227281 0.044 Uiso 1 1 calc R U . . .
H10I H 0.866110 0.360415 0.207485 0.044 Uiso 1 1 calc R U . . .
H10J H 0.794110 0.417776 0.201845 0.044 Uiso 1 1 calc R U . . .
C107 C 0.91874(13) 0.47000(12) 0.28866(11) 0.0294(4) Uani 1 1 d . . . . .
H10E H 0.889927 0.510951 0.263794 0.044 Uiso 1 1 calc R U . . .
H10F H 0.960836 0.451992 0.271005 0.044 Uiso 1 1 calc R U . . .
H10G H 0.941983 0.488427 0.329780 0.044 Uiso 1 1 calc R U . . .
C108 C 0.64295(14) 0.64410(14) 0.28611(13) 0.0417(6) Uani 1 1 d . . . . .
H10N H 0.687194 0.649950 0.267501 0.063 Uiso 1 1 calc R U . . .
H10O H 0.660209 0.657716 0.329030 0.063 Uiso 1 1 calc R U . . .
H10P H 0.599387 0.677035 0.265618 0.063 Uiso 1 1 calc R U . . .
C109 C 0.61533(12) 0.56347(12) 0.28026(10) 0.0297(4) Uani 1 1 d . . . . .
H10C H 0.599739 0.549762 0.236838 0.036 Uiso 1 1 calc R U . . .
H10D H 0.567828 0.559068 0.296004 0.036 Uiso 1 1 calc R U . . .
C110 C 0.66339(11) 0.40789(10) 0.48069(9) 0.0212(4) Uani 1 1 d . . . . .
C111 C 0.67267(12) 0.46277(11) 0.52652(9) 0.0238(4) Uani 1 1 d . . . . .
C112 C 0.60981(12) 0.47822(11) 0.55232(10) 0.0254(4) Uani 1 1 d . . . . .
H112 H 0.616872 0.515229 0.583224 0.030 Uiso 1 1 calc R U . . .
C113 C 0.53755(12) 0.44134(11) 0.53433(9) 0.0249(4) Uani 1 1 d . . . . .
C114 C 0.52969(12) 0.38656(11) 0.48926(9) 0.0252(4) Uani 1 1 d . . . . .
H114 H 0.480991 0.360270 0.476446 0.030 Uiso 1 1 calc R U . . .
C115 C 0.59048(12) 0.36909(11) 0.46246(9) 0.0239(4) Uani 1 1 d . . . . .
C116 C 0.74948(13) 0.50655(12) 0.54774(10) 0.0295(4) Uani 1 1 d . . . . .
H116 H 0.791886 0.476864 0.536165 0.035 Uiso 1 1 calc R U . . .
C117 C 0.77508(13) 0.51825(13) 0.61625(11) 0.0336(5) Uani 1 1 d . . . . .
H11D H 0.827975 0.540704 0.627508 0.050 Uiso 1 1 calc R U . . .
H11E H 0.776091 0.469678 0.636696 0.050 Uiso 1 1 calc R U . . .
H11F H 0.737566 0.551881 0.628473 0.050 Uiso 1 1 calc R U . . .
C118 C 0.74366(18) 0.58249(15) 0.51546(13) 0.0459(6) Uani 1 1 d . . . . .
H11A H 0.703432 0.613527 0.526782 0.069 Uiso 1 1 calc R U . . .
H11B H 0.728904 0.574497 0.471581 0.069 Uiso 1 1 calc R U . . .
H11C H 0.794900 0.608096 0.527350 0.069 Uiso 1 1 calc R U . . .
C119 C 0.46817(12) 0.45881(12) 0.56105(10) 0.0289(4) Uani 1 1 d . . . . .
H119 H 0.446869 0.409676 0.571173 0.035 Uiso 1 1 calc R U . . .
C120 C 0.49123(13) 0.50477(15) 0.61929(11) 0.0349(5) Uani 1 1 d . . . . .
H12K H 0.535509 0.480270 0.648009 0.052 Uiso 1 1 calc R U . . .
H12L H 0.445994 0.508138 0.637062 0.052 Uiso 1 1 calc R U . . .
H12M H 0.507017 0.555442 0.610201 0.052 Uiso 1 1 calc R U . . .
C121 C 0.40190(14) 0.49799(18) 0.51499(12) 0.0431(6) Uani 1 1 d . . . . .
H12T H 0.420720 0.546666 0.504170 0.065 Uiso 1 1 calc R U . . .
H12U H 0.356902 0.505884 0.532448 0.065 Uiso 1 1 calc R U . . .
H12V H 0.385388 0.466659 0.478660 0.065 Uiso 1 1 calc R U . . .
C122 C 0.57761(12) 0.30765(13) 0.41426(10) 0.0290(4) Uani 1 1 d . . . . .
H122 H 0.630432 0.293604 0.408295 0.035 Uiso 1 1 calc R U . . .
C123 C 0.52635(18) 0.33528(15) 0.35378(11) 0.0444(6) Uani 1 1 d . . . . .
H12Q H 0.473132 0.346580 0.357813 0.067 Uiso 1 1 calc R U . . .
H12R H 0.523237 0.296174 0.323046 0.067 Uiso 1 1 calc R U . . .
H12S H 0.549726 0.380864 0.341578 0.067 Uiso 1 1 calc R U . . .
C124 C 0.54073(15) 0.23694(13) 0.43337(11) 0.0367(5) Uani 1 1 d . . . . .
H12N H 0.569050 0.223352 0.474799 0.055 Uiso 1 1 calc R U . . .
H12O H 0.544425 0.195534 0.405929 0.055 Uiso 1 1 calc R U . . .
H12P H 0.485055 0.246568 0.431631 0.055 Uiso 1 1 calc R U . . .
C125 C 0.74169(14) 0.19087(13) 0.54255(11) 0.0340(5) Uani 1 1 d . . . . .
H12I H 0.778462 0.147566 0.548999 0.041 Uiso 1 1 calc R U . . .
H12J H 0.708865 0.189546 0.500272 0.041 Uiso 1 1 calc R U . . .
C126 C 0.68973(12) 0.18760(12) 0.58645(9) 0.0272(4) Uani 1 1 d . . . . .
H12C H 0.711753 0.152239 0.619984 0.033 Uiso 1 1 calc R U . . .
H12D H 0.635448 0.171453 0.565579 0.033 Uiso 1 1 calc R U . . .
C127 C 0.68986(13) 0.26807(13) 0.61005(10) 0.0307(4) Uani 1 1 d . . . . .
H12G H 0.647222 0.298412 0.583715 0.037 Uiso 1 1 calc R U . . .
H12H H 0.683665 0.268792 0.651898 0.037 Uiso 1 1 calc R U . . .
C128 C 0.77067(13) 0.29646(12) 0.60783(10) 0.0276(4) Uani 1 1 d . . . . .
H12A H 0.770677 0.351953 0.604311 0.033 Uiso 1 1 calc R U . . .
H12B H 0.811299 0.281447 0.644709 0.033 Uiso 1 1 calc R U . . .
C129 C 0.93470(12) 0.45108(11) 0.51121(9) 0.0254(4) Uani 1 1 d . . . . .
H12E H 0.890567 0.480914 0.486100 0.030 Uiso 1 1 calc R U . . .
H12F H 0.968997 0.433803 0.485525 0.030 Uiso 1 1 calc R U . . .
C130 C 0.98148(13) 0.49703(12) 0.56418(10) 0.0298(4) Uani 1 1 d . . . . .
H13C H 0.946806 0.531473 0.579725 0.036 Uiso 1 1 calc R U . . .
H13D H 1.023599 0.526528 0.553017 0.036 Uiso 1 1 calc R U . . .
C131 C 1.01602(13) 0.43592(13) 0.61010(10) 0.0318(5) Uani 1 1 d . . . . .
H13E H 1.061659 0.410808 0.600251 0.038 Uiso 1 1 calc R U . . .
H13F H 1.032561 0.456439 0.651697 0.038 Uiso 1 1 calc R U . . .
C132 C 0.94627(12) 0.38272(12) 0.60266(9) 0.0280(4) Uani 1 1 d . . . . .
H13A H 0.964634 0.330740 0.613796 0.034 Uiso 1 1 calc R U . . .
H13B H 0.911500 0.398644 0.628395 0.034 Uiso 1 1 calc R U . . .
C133 C 0.4309(2) 0.23122(19) 0.57543(16) 0.0617(8) Uani 1 1 d . . . . .
H13G H 0.390493 0.244041 0.596563 0.093 Uiso 1 1 calc R U . . .
H13H H 0.405392 0.210650 0.535418 0.093 Uiso 1 1 calc R U . . .
H13I H 0.460686 0.276534 0.570785 0.093 Uiso 1 1 calc R U . . .
C134 C 0.48646(15) 0.17346(14) 0.61162(12) 0.0374(5) Uani 1 1 d . . . . .
C135 C 0.53580(15) 0.19097(14) 0.66852(12) 0.0401(5) Uani 1 1 d . . . . .
H135 H 0.534525 0.240171 0.684439 0.048 Uiso 1 1 calc R U . . .
C136 C 0.58609(14) 0.13817(16) 0.70177(12) 0.0410(6) Uani 1 1 d . . . . .
H136 H 0.619165 0.151135 0.740302 0.049 Uiso 1 1 calc R U . . .
C137 C 0.58866(14) 0.06664(15) 0.67944(12) 0.0399(5) Uani 1 1 d . . . . .
H137 H 0.623749 0.030289 0.702249 0.048 Uiso 1 1 calc R U . . .
C138 C 0.53965(14) 0.04795(13) 0.62339(12) 0.0361(5) Uani 1 1 d . . . . .
H138 H 0.540765 -0.001564 0.608023 0.043 Uiso 1 1 calc R U . . .
C139 C 0.48915(14) 0.10105(14) 0.58973(11) 0.0337(5) Uani 1 1 d . . . . .
H139 H 0.456045 0.087756 0.551295 0.040 Uiso 1 1 calc R U . . .
C140 C 0.34169(16) 0.31510(16) 0.84903(12) 0.0433(6) Uani 1 1 d . . . . .
H14F H 0.353830 0.261208 0.851837 0.065 Uiso 1 1 calc R U . . .
H14G H 0.291230 0.323862 0.859059 0.065 Uiso 1 1 calc R U . . .
H14H H 0.383737 0.342730 0.877474 0.065 Uiso 1 1 calc R U . . .
C141 C 0.33595(14) 0.34197(12) 0.78561(11) 0.0347(5) Uani 1 1 d . . . . .
C142 C 0.26334(14) 0.35645(14) 0.74483(12) 0.0391(5) Uani 1 1 d . . . . .
H142 H 0.216116 0.351560 0.757739 0.047 Uiso 1 1 calc R U . . .
C143 C 0.25890(15) 0.37791(15) 0.68569(12) 0.0428(6) Uani 1 1 d . . . . .
H143 H 0.208876 0.387504 0.658521 0.051 Uiso 1 1 calc R U . . .
C144 C 0.32735(16) 0.38539(15) 0.66608(12) 0.0422(6) Uani 1 1 d . . . . .
H144 H 0.324438 0.399667 0.625517 0.051 Uiso 1 1 calc R U . . .
C145 C 0.39983(16) 0.37181(16) 0.70629(13) 0.0439(6) Uani 1 1 d . . . . .
H145 H 0.447045 0.376977 0.693411 0.053 Uiso 1 1 calc R U . . .
C146 C 0.40366(14) 0.35071(15) 0.76529(12) 0.0395(5) Uani 1 1 d . . . . .
H146 H 0.453856 0.342010 0.792510 0.047 Uiso 1 1 calc R U . . .
C147 C 0.71052(16) 0.66135(15) 0.87917(11) 0.0412(5) Uani 1 1 d . . . . .
H14C H 0.764149 0.642383 0.896420 0.062 Uiso 1 1 calc R U . . .
H14D H 0.672516 0.629909 0.892905 0.062 Uiso 1 1 calc R U . . .
H14E H 0.706750 0.713312 0.892471 0.062 Uiso 1 1 calc R U . . .
C148 C 0.69227(14) 0.65899(12) 0.81108(10) 0.0310(4) Uani 1 1 d . . . . .
C149 C 0.61438(13) 0.65443(13) 0.77647(11) 0.0335(5) Uani 1 1 d . . . . .
H149 H 0.572827 0.650125 0.796081 0.040 Uiso 1 1 calc R U . . .
C150 C 0.59658(13) 0.65610(13) 0.71382(11) 0.0345(5) Uani 1 1 d . . . . .
H150 H 0.543087 0.653195 0.690870 0.041 Uiso 1 1 calc R U . . .
C151 C 0.65673(14) 0.66199(13) 0.68442(11) 0.0353(5) Uani 1 1 d . . . . .
H151 H 0.644672 0.663692 0.641482 0.042 Uiso 1 1 calc R U . . .
C152 C 0.73456(14) 0.66536(13) 0.71861(12) 0.0360(5) Uani 1 1 d . . . . .
H152 H 0.776151 0.669184 0.699000 0.043 Uiso 1 1 calc R U . . .
C153 C 0.75189(13) 0.66320(13) 0.78102(11) 0.0337(5) Uani 1 1 d . . . . .
H153 H 0.805523 0.664605 0.803834 0.040 Uiso 1 1 calc R U . . .
C154 C 0.6005(2) 0.7863(3) -0.02564(15) 0.0732(11) Uani 1 1 d D U . . .
H15C H 0.586326 0.734163 -0.019290 0.110 Uiso 1 1 calc R U . . .
H15D H 0.597875 0.816718 0.009526 0.110 Uiso 1 1 calc R U . . .
H15E H 0.654390 0.787853 -0.030841 0.110 Uiso 1 1 calc R U . . .
C155 C 0.54316(16) 0.81753(18) -0.08200(12) 0.0471(6) Uani 1 1 d D U . . .
C156 C 0.50874(16) 0.76959(15) -0.12914(12) 0.0411(5) Uani 1 1 d D U . . .
H156 H 0.520645 0.717405 -0.125289 0.049 Uiso 1 1 calc R U . . .
C157 C 0.45778(16) 0.79563(17) -0.18133(13) 0.0461(6) Uani 1 1 d D U . . .
H157 H 0.435983 0.761660 -0.213330 0.055 Uiso 1 1 calc R U . . .
C158 C 0.4379(2) 0.8715(2) -0.18755(16) 0.0605(8) Uani 1 1 d D U . . .
H158 H 0.402258 0.890438 -0.223065 0.073 Uiso 1 1 calc R U . . .
C159 C 0.4734(2) 0.91910(18) -0.13851(18) 0.0661(9) Uani 1 1 d D U . . .
H159 H 0.461077 0.971235 -0.141279 0.079 Uiso 1 1 calc R U . . .
C160 C 0.5240(2) 0.89263(18) -0.08796(16) 0.0576(8) Uani 1 1 d D U . . .
H160 H 0.546844 0.926348 -0.056010 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Mg1 O1 166.48(6) . . ?
O3 Mg1 O2 99.42(6) . . ?
O1 Mg1 O2 94.10(6) . . ?
O3 Mg1 N2 101.34(7) . . ?
O1 Mg1 N2 76.57(6) . . ?
O2 Mg1 N2 99.61(7) . . ?
O3 Mg1 N1 99.77(7) . . ?
O1 Mg1 N1 75.80(6) . . ?
O2 Mg1 N1 106.62(7) . . ?
N2 Mg1 N1 142.88(7) . . ?
O4 Mg2 O5 165.81(7) . . ?
O4 Mg2 O6 94.47(6) . . ?
O5 Mg2 O6 99.70(6) . . ?
O4 Mg2 N3 76.10(6) . . ?
O5 Mg2 N3 99.85(7) . . ?
O6 Mg2 N3 103.15(7) . . ?
O4 Mg2 N4 76.02(6) . . ?
O5 Mg2 N4 101.56(7) . . ?
O6 Mg2 N4 101.55(7) . . ?
N3 Mg2 N4 143.83(7) . . ?
C25 O1 C37 118.69(14) . . ?
C25 O1 Mg1 119.58(11) . . ?
C37 O1 Mg1 119.11(11) . . ?
C62 O2 C59 109.04(14) . . ?
C62 O2 Mg1 133.35(12) . . ?
C59 O2 Mg1 117.24(11) . . ?
C63 O3 C66 107.77(15) . . ?
C63 O3 Mg1 124.37(12) . . ?
C66 O3 Mg1 125.03(13) . . ?
C91 O4 C103 119.25(15) . . ?
C91 O4 Mg2 119.47(11) . . ?
C103 O4 Mg2 120.20(12) . . ?
C128 O5 C125 108.83(15) . . ?
C128 O5 Mg2 125.54(12) . . ?
C125 O5 Mg2 121.26(13) . . ?
C132 O6 C129 109.58(15) . . ?
C132 O6 Mg2 130.02(12) . . ?
C129 O6 Mg2 120.29(11) . . ?
C26 N1 C1 118.56(16) . . ?
C26 N1 Mg1 115.64(12) . . ?
C1 N1 Mg1 124.70(13) . . ?
C36 N2 C44 115.50(16) . . ?
C36 N2 Mg1 115.14(13) . . ?
C44 N2 Mg1 129.07(12) . . ?
C92 N3 C67 117.57(15) . . ?
C92 N3 Mg2 114.81(12) . . ?
C67 N3 Mg2 125.47(13) . . ?
C102 N4 C110 115.79(15) . . ?
C102 N4 Mg2 115.66(12) . . ?
C110 N4 Mg2 128.55(12) . . ?
C6 C1 C2 119.19(17) . . ?
C6 C1 N1 120.99(17) . . ?
C2 C1 N1 119.42(17) . . ?
C3 C2 C1 119.19(17) . . ?
C3 C2 C7 121.16(17) . . ?
C1 C2 C7 119.57(17) . . ?
C4 C3 C2 122.07(18) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 117.66(18) . . ?
C5 C4 C13 121.33(18) . . ?
C3 C4 C13 121.01(18) . . ?
C4 C5 C6 122.52(18) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.83(17) . . ?
C5 C6 C19 119.98(17) . . ?
C1 C6 C19 121.17(17) . . ?
C2 C7 C12 114.33(17) . . ?
C2 C7 C8 109.57(16) . . ?
C12 C7 C8 110.27(17) . . ?
C2 C7 H7 107.5 . . ?
C12 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C8 C7 111.76(17) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.31(19) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.63(18) . . ?
C9 C10 H10Q 109.5 . . ?
C11 C10 H10Q 109.5 . . ?
C9 C10 H10R 109.5 . . ?
C11 C10 H10R 109.5 . . ?
H10Q C10 H10R 108.1 . . ?
C12 C11 C10 111.01(19) . . ?
C12 C11 H11G 109.4 . . ?
C10 C11 H11G 109.4 . . ?
C12 C11 H11H 109.4 . . ?
C10 C11 H11H 109.4 . . ?
H11G C11 H11H 108.0 . . ?
C11 C12 C7 112.82(18) . . ?
C11 C12 H12W 109.0 . . ?
C7 C12 H12W 109.0 . . ?
C11 C12 H12X 109.0 . . ?
C7 C12 H12X 109.0 . . ?
H12W C12 H12X 107.8 . . ?
C4 C13 C18 111.86(17) . . ?
C4 C13 C14 112.07(18) . . ?
C18 C13 C14 110.30(19) . . ?
C4 C13 H13 107.5 . . ?
C18 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C14 C13 112.0(2) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 110.8(2) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.1(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.9(2) . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C6 C19 C20 113.21(17) . . ?
C6 C19 C24 113.67(16) . . ?
C20 C19 C24 109.03(17) . . ?
C6 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
C24 C19 H19 106.8 . . ?
C19 C20 C21 110.49(18) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.7(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 111.26(19) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.85(18) . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C30 C25 O1 122.48(17) . . ?
C30 C25 C26 125.74(17) . . ?
O1 C25 C26 111.64(16) . . ?
N1 C26 C27 128.17(17) . . ?
N1 C26 C25 116.82(17) . . ?
C27 C26 C25 114.99(17) . . ?
C28 C27 C26 121.63(18) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 120.06(18) . . ?
C29 C28 C39 120.54(19) . . ?
C27 C28 C39 119.37(19) . . ?
C28 C29 C30 120.82(18) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 116.55(17) . . ?
C25 C30 C31 121.17(17) . . ?
C29 C30 C31 122.26(17) . . ?
C32 C31 C30 110.64(15) . . ?
C32 C31 C40 110.20(16) . . ?
C30 C31 C40 109.04(15) . . ?
C32 C31 C41 108.90(16) . . ?
C30 C31 C41 108.82(16) . . ?
C40 C31 C41 109.22(17) . . ?
C37 C32 C33 116.34(17) . . ?
C37 C32 C31 121.57(17) . . ?
C33 C32 C31 122.09(17) . . ?
C34 C33 C32 120.81(18) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.40(18) . . ?
C33 C34 C43 122.06(18) . . ?
C35 C34 C43 117.54(18) . . ?
C34 C35 C36 121.66(18) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
N2 C36 C35 128.16(18) . . ?
N2 C36 C37 117.37(17) . . ?
C35 C36 C37 114.47(17) . . ?
C32 C37 O1 121.99(17) . . ?
C32 C37 C36 126.25(17) . . ?
O1 C37 C36 111.76(16) . . ?
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 . . ?
C38 C39 C28 112.7(2) . . ?
C38 C39 H39A 109.0 . . ?
C28 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C28 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
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 . . ?
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 . . ?
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 . . ?
C34 C43 C42 116.13(18) . . ?
C34 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C34 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C49 118.72(18) . . ?
C45 C44 N2 120.21(18) . . ?
C49 C44 N2 121.04(18) . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 C50 118.53(19) . . ?
C44 C45 C50 121.75(18) . . ?
C47 C46 C45 122.5(2) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 117.3(2) . . ?
C46 C47 C53 118.4(2) . . ?
C48 C47 C53 124.3(2) . . ?
C47 C48 C49 122.8(2) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C44 119.0(2) . . ?
C48 C49 C56 121.05(19) . . ?
C44 C49 C56 119.94(18) . . ?
C45 C50 C51 111.76(18) . . ?
C45 C50 C52 111.45(19) . . ?
C51 C50 C52 109.81(19) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
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 . . ?
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 . . ?
C55 C53 C54 115.9(3) . . ?
C55 C53 C47 114.9(2) . . ?
C54 C53 C47 111.3(2) . . ?
C55 C53 H53 104.4 . . ?
C54 C53 H53 104.4 . . ?
C47 C53 H53 104.4 . . ?
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 . . ?
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 . . ?
C49 C56 C58 113.71(18) . . ?
C49 C56 C57 111.58(18) . . ?
C58 C56 C57 109.38(18) . . ?
C49 C56 H56 107.3 . . ?
C58 C56 H56 107.3 . . ?
C57 C56 H56 107.3 . . ?
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 . . ?
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 . . ?
O2 C59 C60 105.20(16) . . ?
O2 C59 H59A 110.7 . . ?
C60 C59 H59A 110.7 . . ?
O2 C59 H59B 110.7 . . ?
C60 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C59 C60 C61 102.40(17) . . ?
C59 C60 H60A 111.3 . . ?
C61 C60 H60A 111.3 . . ?
C59 C60 H60B 111.3 . . ?
C61 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C62 C61 C60 101.19(16) . . ?
C62 C61 H61A 111.5 . . ?
C60 C61 H61A 111.5 . . ?
C62 C61 H61B 111.5 . . ?
C60 C61 H61B 111.5 . . ?
H61A C61 H61B 109.3 . . ?
O2 C62 C61 104.51(16) . . ?
O2 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
O2 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O3 C63 C64 104.81(16) . . ?
O3 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
O3 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 102.65(17) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
C66 C65 C64 104.48(17) . . ?
C66 C65 H65A 110.9 . . ?
C64 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
C64 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
O3 C66 C65 107.29(17) . . ?
O3 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
O3 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
C72 C67 C68 118.57(17) . . ?
C72 C67 N3 121.24(17) . . ?
C68 C67 N3 119.90(16) . . ?
C69 C68 C67 119.74(17) . . ?
C69 C68 C79 119.55(17) . . ?
C67 C68 C79 120.71(17) . . ?
C70 C69 C68 121.88(18) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C71 C70 C69 117.45(18) . . ?
C71 C70 C73 118.82(17) . . ?
C69 C70 C73 123.70(18) . . ?
C70 C71 C72 122.81(18) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C71 C72 C67 119.33(18) . . ?
C71 C72 C85 118.84(17) . . ?
C67 C72 C85 121.76(17) . . ?
C70 C73 C74 114.65(17) . . ?
C70 C73 C78 110.18(17) . . ?
C74 C73 C78 109.73(18) . . ?
C70 C73 H73 107.3 . . ?
C74 C73 H73 107.3 . . ?
C78 C73 H73 107.3 . . ?
C73 C74 C75 111.62(18) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 110.6(2) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 C77 111.0(2) . . ?
C75 C76 H76A 109.4 . . ?
C77 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
C77 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 C78 111.0(2) . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C77 C78 C73 111.65(18) . . ?
C77 C78 H78A 109.3 . . ?
C73 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C73 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C68 C79 C84 114.01(16) . . ?
C68 C79 C80 111.07(16) . . ?
C84 C79 C80 109.58(17) . . ?
C68 C79 H79 107.3 . . ?
C84 C79 H79 107.3 . . ?
C80 C79 H79 107.3 . . ?
C81 C80 C79 110.33(19) . . ?
C81 C80 H80A 109.6 . . ?
C79 C80 H80A 109.6 . . ?
C81 C80 H80B 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C82 C81 C80 110.6(2) . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C83 C82 C81 110.66(19) . . ?
C83 C82 H82A 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 C84 111.5(2) . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C79 C84 C83 110.83(18) . . ?
C79 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C72 C85 C90 113.11(16) . . ?
C72 C85 C86 109.94(16) . . ?
C90 C85 C86 109.92(16) . . ?
C72 C85 H85 107.9 . . ?
C90 C85 H85 107.9 . . ?
C86 C85 H85 107.9 . . ?
C87 C86 C85 112.46(17) . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C88 C87 C86 110.54(19) . . ?
C88 C87 H87A 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C89 C88 C87 110.76(17) . . ?
C89 C88 H88A 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C88 C89 C90 111.31(17) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 C85 112.69(17) . . ?
C89 C90 H90A 109.1 . . ?
C85 C90 H90A 109.1 . . ?
C89 C90 H90B 109.1 . . ?
C85 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C96 C91 O4 122.52(17) . . ?
C96 C91 C92 126.37(17) . . ?
O4 C91 C92 111.01(16) . . ?
N3 C92 C93 128.55(17) . . ?
N3 C92 C91 117.08(16) . . ?
C93 C92 C91 114.36(17) . . ?
C94 C93 C92 121.49(18) . . ?
C94 C93 H93 119.3 . . ?
C92 C93 H93 119.3 . . ?
C95 C94 C93 120.38(18) . . ?
C95 C94 C105 119.71(18) . . ?
C93 C94 C105 119.88(18) . . ?
C94 C95 C96 120.73(18) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 116.27(18) . . ?
C91 C96 C97 121.81(17) . . ?
C95 C96 C97 121.88(17) . . ?
C96 C97 C98 110.74(15) . . ?
C96 C97 C107 109.90(16) . . ?
C98 C97 C107 109.73(16) . . ?
C96 C97 C106 108.50(16) . . ?
C98 C97 C106 108.64(16) . . ?
C107 C97 C106 109.28(17) . . ?
C103 C98 C99 116.11(18) . . ?
C103 C98 C97 121.57(17) . . ?
C99 C98 C97 122.31(17) . . ?
C100 C99 C98 120.71(18) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C99 C100 C101 120.75(18) . . ?
C99 C100 C109 119.89(18) . . ?
C101 C100 C109 119.36(19) . . ?
C100 C101 C102 121.13(19) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
N4 C102 C101 128.08(18) . . ?
N4 C102 C103 117.03(16) . . ?
C101 C102 C103 114.88(17) . . ?
C98 C103 O4 122.55(17) . . ?
C98 C103 C102 126.40(17) . . ?
O4 C103 C102 111.03(16) . . ?
C105 C104 H10K 109.5 . . ?
C105 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
C94 C105 C104 113.08(18) . . ?
C94 C105 H10A 109.0 . . ?
C104 C105 H10A 109.0 . . ?
C94 C105 H10B 109.0 . . ?
C104 C105 H10B 109.0 . . ?
H10A C105 H10B 107.8 . . ?
C97 C106 H10H 109.5 . . ?
C97 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C97 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C97 C107 H10E 109.5 . . ?
C97 C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C97 C107 H10G 109.5 . . ?
H10E C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C109 C108 H10N 109.5 . . ?
C109 C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C109 C108 H10P 109.5 . . ?
H10N C108 H10P 109.5 . . ?
H10O C108 H10P 109.5 . . ?
C108 C109 C100 113.67(18) . . ?
C108 C109 H10C 108.8 . . ?
C100 C109 H10C 108.8 . . ?
C108 C109 H10D 108.8 . . ?
C100 C109 H10D 108.8 . . ?
H10C C109 H10D 107.7 . . ?
C111 C110 C115 118.64(18) . . ?
C111 C110 N4 120.43(17) . . ?
C115 C110 N4 120.90(17) . . ?
C112 C111 C110 119.65(18) . . ?
C112 C111 C116 119.34(18) . . ?
C110 C111 C116 121.00(18) . . ?
C113 C112 C111 122.38(19) . . ?
C113 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C112 C113 C114 117.17(18) . . ?
C112 C113 C119 122.89(18) . . ?
C114 C113 C119 119.94(18) . . ?
C115 C114 C113 122.52(19) . . ?
C115 C114 H114 118.7 . . ?
C113 C114 H114 118.7 . . ?
C114 C115 C110 119.63(18) . . ?
C114 C115 C122 119.29(18) . . ?
C110 C115 C122 121.08(18) . . ?
C111 C116 C117 113.53(18) . . ?
C111 C116 C118 110.72(19) . . ?
C117 C116 C118 109.87(19) . . ?
C111 C116 H116 107.5 . . ?
C117 C116 H116 107.5 . . ?
C118 C116 H116 107.5 . . ?
C116 C117 H11D 109.5 . . ?
C116 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C116 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C116 C118 H11A 109.5 . . ?
C116 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C116 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C121 C119 C113 111.11(18) . . ?
C121 C119 C120 110.07(19) . . ?
C113 C119 C120 113.52(18) . . ?
C121 C119 H119 107.3 . . ?
C113 C119 H119 107.3 . . ?
C120 C119 H119 107.3 . . ?
C119 C120 H12K 109.5 . . ?
C119 C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
C119 C120 H12M 109.5 . . ?
H12K C120 H12M 109.5 . . ?
H12L C120 H12M 109.5 . . ?
C119 C121 H12T 109.5 . . ?
C119 C121 H12U 109.5 . . ?
H12T C121 H12U 109.5 . . ?
C119 C121 H12V 109.5 . . ?
H12T C121 H12V 109.5 . . ?
H12U C121 H12V 109.5 . . ?
C123 C122 C115 111.58(19) . . ?
C123 C122 C124 109.35(18) . . ?
C115 C122 C124 112.18(18) . . ?
C123 C122 H122 107.9 . . ?
C115 C122 H122 107.9 . . ?
C124 C122 H122 107.9 . . ?
C122 C123 H12Q 109.5 . . ?
C122 C123 H12R 109.5 . . ?
H12Q C123 H12R 109.5 . . ?
C122 C123 H12S 109.5 . . ?
H12Q C123 H12S 109.5 . . ?
H12R C123 H12S 109.5 . . ?
C122 C124 H12N 109.5 . . ?
C122 C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
C122 C124 H12P 109.5 . . ?
H12N C124 H12P 109.5 . . ?
H12O C124 H12P 109.5 . . ?
O5 C125 C126 106.67(17) . . ?
O5 C125 H12I 110.4 . . ?
C126 C125 H12I 110.4 . . ?
O5 C125 H12J 110.4 . . ?
C126 C125 H12J 110.4 . . ?
H12I C125 H12J 108.6 . . ?
C125 C126 C127 104.51(17) . . ?
C125 C126 H12C 110.9 . . ?
C127 C126 H12C 110.9 . . ?
C125 C126 H12D 110.9 . . ?
C127 C126 H12D 110.9 . . ?
H12C C126 H12D 108.9 . . ?
C128 C127 C126 102.53(17) . . ?
C128 C127 H12G 111.3 . . ?
C126 C127 H12G 111.3 . . ?
C128 C127 H12H 111.3 . . ?
C126 C127 H12H 111.3 . . ?
H12G C127 H12H 109.2 . . ?
O5 C128 C127 104.95(16) . . ?
O5 C128 H12A 110.8 . . ?
C127 C128 H12A 110.8 . . ?
O5 C128 H12B 110.8 . . ?
C127 C128 H12B 110.8 . . ?
H12A C128 H12B 108.8 . . ?
O6 C129 C130 104.56(16) . . ?
O6 C129 H12E 110.8 . . ?
C130 C129 H12E 110.8 . . ?
O6 C129 H12F 110.8 . . ?
C130 C129 H12F 110.8 . . ?
H12E C129 H12F 108.9 . . ?
C129 C130 C131 101.75(17) . . ?
C129 C130 H13C 111.4 . . ?
C131 C130 H13C 111.4 . . ?
C129 C130 H13D 111.4 . . ?
C131 C130 H13D 111.4 . . ?
H13C C130 H13D 109.3 . . ?
C132 C131 C130 101.62(17) . . ?
C132 C131 H13E 111.4 . . ?
C130 C131 H13E 111.4 . . ?
C132 C131 H13F 111.4 . . ?
C130 C131 H13F 111.4 . . ?
H13E C131 H13F 109.3 . . ?
O6 C132 C131 105.04(17) . . ?
O6 C132 H13A 110.7 . . ?
C131 C132 H13A 110.7 . . ?
O6 C132 H13B 110.7 . . ?
C131 C132 H13B 110.7 . . ?
H13A C132 H13B 108.8 . . ?
C134 C133 H13G 109.5 . . ?
C134 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C134 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C139 C134 C135 118.2(2) . . ?
C139 C134 C133 120.8(3) . . ?
C135 C134 C133 121.1(3) . . ?
C136 C135 C134 121.1(2) . . ?
C136 C135 H135 119.4 . . ?
C134 C135 H135 119.4 . . ?
C135 C136 C137 120.2(2) . . ?
C135 C136 H136 119.9 . . ?
C137 C136 H136 119.9 . . ?
C136 C137 C138 119.5(2) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 120.4(2) . . ?
C139 C138 H138 119.8 . . ?
C137 C138 H138 119.8 . . ?
C138 C139 C134 120.6(2) . . ?
C138 C139 H139 119.7 . . ?
C134 C139 H139 119.7 . . ?
C141 C140 H14F 109.5 . . ?
C141 C140 H14G 109.5 . . ?
H14F C140 H14G 109.5 . . ?
C141 C140 H14H 109.5 . . ?
H14F C140 H14H 109.5 . . ?
H14G C140 H14H 109.5 . . ?
C146 C141 C142 117.8(2) . . ?
C146 C141 C140 120.4(2) . . ?
C142 C141 C140 121.8(2) . . ?
C143 C142 C141 121.1(2) . . ?
C143 C142 H142 119.5 . . ?
C141 C142 H142 119.5 . . ?
C142 C143 C144 120.2(2) . . ?
C142 C143 H143 119.9 . . ?
C144 C143 H143 119.9 . . ?
C145 C144 C143 119.2(3) . . ?
C145 C144 H144 120.4 . . ?
C143 C144 H144 120.4 . . ?
C144 C145 C146 120.1(3) . . ?
C144 C145 H145 119.9 . . ?
C146 C145 H145 119.9 . . ?
C145 C146 C141 121.6(2) . . ?
C145 C146 H146 119.2 . . ?
C141 C146 H146 119.2 . . ?
C148 C147 H14C 109.5 . . ?
C148 C147 H14D 109.5 . . ?
H14C C147 H14D 109.5 . . ?
C148 C147 H14E 109.5 . . ?
H14C C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C153 C148 C149 118.1(2) . . ?
C153 C148 C147 121.4(2) . . ?
C149 C148 C147 120.4(2) . . ?
C150 C149 C148 120.9(2) . . ?
C150 C149 H149 119.5 . . ?
C148 C149 H149 119.5 . . ?
C149 C150 C151 120.3(2) . . ?
C149 C150 H150 119.9 . . ?
C151 C150 H150 119.9 . . ?
C152 C151 C150 119.1(2) . . ?
C152 C151 H151 120.4 . . ?
C150 C151 H151 120.4 . . ?
C153 C152 C151 120.3(2) . . ?
C153 C152 H152 119.8 . . ?
C151 C152 H152 119.8 . . ?
C152 C153 C148 121.2(2) . . ?
C152 C153 H153 119.4 . . ?
C148 C153 H153 119.4 . . ?
C155 C154 H15C 109.5 . . ?
C155 C154 H15D 109.5 . . ?
H15C C154 H15D 109.5 . . ?
C155 C154 H15E 109.5 . . ?
H15C C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C160 C155 C156 118.3(3) . . ?
C160 C155 C154 122.0(3) . . ?
C156 C155 C154 119.7(3) . . ?
C157 C156 C155 121.6(3) . . ?
C157 C156 H156 119.2 . . ?
C155 C156 H156 119.2 . . ?
C156 C157 C158 120.3(3) . . ?
C156 C157 H157 119.8 . . ?
C158 C157 H157 119.8 . . ?
C157 C158 C159 116.9(3) . . ?
C157 C158 H158 121.6 . . ?
C159 C158 H158 121.6 . . ?
C160 C159 C158 121.9(3) . . ?
C160 C159 H159 119.0 . . ?
C158 C159 H159 119.0 . . ?
C159 C160 C155 120.9(3) . . ?
C159 C160 H160 119.5 . . ?
C155 C160 H160 119.5 . . ?
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
Mg1 O3 2.0478(16) . ?
Mg1 O1 2.0544(15) . ?
Mg1 O2 2.0723(16) . ?
Mg1 N2 2.0880(18) . ?
Mg1 N1 2.0942(18) . ?
Mg2 O4 2.0442(15) . ?
Mg2 O5 2.0490(16) . ?
Mg2 O6 2.0525(16) . ?
Mg2 N3 2.0808(17) . ?
Mg2 N4 2.0860(17) . ?
O1 C25 1.388(2) . ?
O1 C37 1.390(2) . ?
O2 C62 1.454(2) . ?
O2 C59 1.471(2) . ?
O3 C63 1.454(2) . ?
O3 C66 1.458(3) . ?
O4 C91 1.382(2) . ?
O4 C103 1.390(2) . ?
O5 C128 1.453(2) . ?
O5 C125 1.462(3) . ?
O6 C132 1.451(2) . ?
O6 C129 1.464(2) . ?
N1 C26 1.377(3) . ?
N1 C1 1.420(2) . ?
N2 C36 1.382(3) . ?
N2 C44 1.428(3) . ?
N3 C92 1.375(3) . ?
N3 C67 1.423(2) . ?
N4 C102 1.383(2) . ?
N4 C110 1.430(2) . ?
C1 C6 1.418(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C13 1.516(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.525(3) . ?
C7 C12 1.534(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(3) . ?
C10 H10Q 0.9900 . ?
C10 H10R 0.9900 . ?
C11 C12 1.528(3) . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C12 H12W 0.9900 . ?
C12 H12X 0.9900 . ?
C13 C18 1.530(3) . ?
C13 C14 1.536(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.539(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(3) . ?
C19 C24 1.535(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.538(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.539(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.373(3) . ?
C25 C26 1.414(3) . ?
C26 C27 1.402(3) . ?
C27 C28 1.401(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C39 1.515(3) . ?
C29 C30 1.409(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.535(2) . ?
C31 C32 1.531(3) . ?
C31 C40 1.538(3) . ?
C31 C41 1.540(3) . ?
C32 C37 1.375(3) . ?
C32 C33 1.413(3) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(3) . ?
C34 C43 1.524(3) . ?
C35 C36 1.410(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.415(3) . ?
C38 C39 1.504(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.526(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.410(3) . ?
C44 C49 1.417(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.523(3) . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C53 1.528(3) . ?
C48 C49 1.397(3) . ?
C48 H48 0.9500 . ?
C49 C56 1.516(3) . ?
C50 C51 1.529(3) . ?
C50 C52 1.530(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.477(4) . ?
C53 C54 1.492(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.535(3) . ?
C56 C57 1.538(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.523(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.528(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.512(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.531(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.518(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.410(3) . ?
C67 C68 1.419(3) . ?
C68 C69 1.398(3) . ?
C68 C79 1.524(3) . ?
C69 C70 1.396(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(3) . ?
C70 C73 1.523(3) . ?
C71 C72 1.396(3) . ?
C71 H71 0.9500 . ?
C72 C85 1.516(3) . ?
C73 C74 1.527(3) . ?
C73 C78 1.541(3) . ?
C73 H73 1.0000 . ?
C74 C75 1.532(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.523(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.527(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.531(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.530(3) . ?
C79 C80 1.537(3) . ?
C79 H79 1.0000 . ?
C80 C81 1.533(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.528(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.521(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.532(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.538(3) . ?
C85 C86 1.543(3) . ?
C85 H85 1.0000 . ?
C86 C87 1.532(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.529(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.521(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.534(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C96 1.373(3) . ?
C91 C92 1.419(3) . ?
C92 C93 1.410(3) . ?
C93 C94 1.402(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.395(3) . ?
C94 C105 1.510(3) . ?
C95 C96 1.408(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.534(3) . ?
C97 C98 1.534(3) . ?
C97 C107 1.539(3) . ?
C97 C106 1.543(3) . ?
C98 C103 1.376(3) . ?
C98 C99 1.409(3) . ?
C99 C100 1.394(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.399(3) . ?
C100 C109 1.519(3) . ?
C101 C102 1.407(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.415(3) . ?
C104 C105 1.519(3) . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C108 C109 1.508(3) . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C111 1.410(3) . ?
C110 C115 1.416(3) . ?
C111 C112 1.402(3) . ?
C111 C116 1.521(3) . ?
C112 C113 1.390(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.399(3) . ?
C113 C119 1.524(3) . ?
C114 C115 1.392(3) . ?
C114 H114 0.9500 . ?
C115 C122 1.527(3) . ?
C116 C117 1.529(3) . ?
C116 C118 1.529(3) . ?
C116 H116 1.0000 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C119 C121 1.521(3) . ?
C119 C120 1.526(3) . ?
C119 H119 1.0000 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
C120 H12M 0.9800 . ?
C121 H12T 0.9800 . ?
C121 H12U 0.9800 . ?
C121 H12V 0.9800 . ?
C122 C123 1.524(3) . ?
C122 C124 1.527(3) . ?
C122 H122 1.0000 . ?
C123 H12Q 0.9800 . ?
C123 H12R 0.9800 . ?
C123 H12S 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C124 H12P 0.9800 . ?
C125 C126 1.518(3) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 C127 1.529(3) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C128 1.515(3) . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C129 C130 1.515(3) . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C130 C131 1.524(3) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.519(3) . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.507(4) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C139 1.387(3) . ?
C134 C135 1.399(4) . ?
C135 C136 1.375(4) . ?
C135 H135 0.9500 . ?
C136 C137 1.375(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.387(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.384(3) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C140 C141 1.505(4) . ?
C140 H14F 0.9800 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C141 C146 1.388(4) . ?
C141 C142 1.394(3) . ?
C142 C143 1.388(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.389(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.384(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.385(4) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.507(3) . ?
C147 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C148 C153 1.391(3) . ?
C148 C149 1.392(3) . ?
C149 C150 1.386(3) . ?
C149 H149 0.9500 . ?
C150 C151 1.390(3) . ?
C150 H150 0.9500 . ?
C151 C152 1.387(3) . ?
C151 H151 0.9500 . ?
C152 C153 1.381(4) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C154 C155 1.521(5) . ?
C154 H15C 0.9800 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C155 C160 1.375(5) . ?
C155 C156 1.385(4) . ?
C156 C157 1.374(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.391(4) . ?
C157 H157 0.9500 . ?
C158 C159 1.415(5) . ?
C158 H158 0.9500 . ?
C159 C160 1.348(5) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
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
C26 N1 C1 C6 68.9(2) . . . . ?
Mg1 N1 C1 C6 -98.62(19) . . . . ?
C26 N1 C1 C2 -118.5(2) . . . . ?
Mg1 N1 C1 C2 74.0(2) . . . . ?
C6 C1 C2 C3 6.9(3) . . . . ?
N1 C1 C2 C3 -165.89(18) . . . . ?
C6 C1 C2 C7 -169.82(17) . . . . ?
N1 C1 C2 C7 17.4(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C2 C3 C4 175.67(19) . . . . ?
C2 C3 C4 C5 -4.6(3) . . . . ?
C2 C3 C4 C13 175.81(19) . . . . ?
C3 C4 C5 C6 4.5(3) . . . . ?
C13 C4 C5 C6 -175.99(19) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C19 -179.89(18) . . . . ?
C2 C1 C6 C5 -7.1(3) . . . . ?
N1 C1 C6 C5 165.61(18) . . . . ?
C2 C1 C6 C19 174.19(17) . . . . ?
N1 C1 C6 C19 -13.1(3) . . . . ?
C3 C2 C7 C12 20.9(3) . . . . ?
C1 C2 C7 C12 -162.48(19) . . . . ?
C3 C2 C7 C8 -103.5(2) . . . . ?
C1 C2 C7 C8 73.2(2) . . . . ?
C2 C7 C8 C9 -178.95(17) . . . . ?
C12 C7 C8 C9 54.4(2) . . . . ?
C7 C8 C9 C10 -57.6(2) . . . . ?
C8 C9 C10 C11 58.1(2) . . . . ?
C9 C10 C11 C12 -56.4(2) . . . . ?
C10 C11 C12 C7 54.4(3) . . . . ?
C2 C7 C12 C11 -176.83(19) . . . . ?
C8 C7 C12 C11 -52.8(3) . . . . ?
C5 C4 C13 C18 123.6(2) . . . . ?
C3 C4 C13 C18 -56.9(3) . . . . ?
C5 C4 C13 C14 -112.0(2) . . . . ?
C3 C4 C13 C14 67.6(3) . . . . ?
C4 C13 C14 C15 -179.23(19) . . . . ?
C18 C13 C14 C15 -53.9(3) . . . . ?
C13 C14 C15 C16 56.1(3) . . . . ?
C14 C15 C16 C17 -57.4(3) . . . . ?
C15 C16 C17 C18 57.2(3) . . . . ?
C4 C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C17 53.7(3) . . . . ?
C16 C17 C18 C13 -55.6(3) . . . . ?
C5 C6 C19 C20 -92.8(2) . . . . ?
C1 C6 C19 C20 85.9(2) . . . . ?
C5 C6 C19 C24 32.3(3) . . . . ?
C1 C6 C19 C24 -149.00(19) . . . . ?
C6 C19 C20 C21 -174.24(18) . . . . ?
C24 C19 C20 C21 58.2(2) . . . . ?
C19 C20 C21 C22 -57.0(3) . . . . ?
C20 C21 C22 C23 54.9(3) . . . . ?
C21 C22 C23 C24 -54.8(3) . . . . ?
C6 C19 C24 C23 173.95(19) . . . . ?
C20 C19 C24 C23 -58.7(2) . . . . ?
C22 C23 C24 C19 57.3(3) . . . . ?
C37 O1 C25 C30 -17.5(3) . . . . ?
Mg1 O1 C25 C30 -178.98(14) . . . . ?
C37 O1 C25 C26 158.30(16) . . . . ?
Mg1 O1 C25 C26 -3.2(2) . . . . ?
C1 N1 C26 C27 16.9(3) . . . . ?
Mg1 N1 C26 C27 -174.52(16) . . . . ?
C1 N1 C26 C25 -161.49(17) . . . . ?
Mg1 N1 C26 C25 7.1(2) . . . . ?
C30 C25 C26 N1 172.95(18) . . . . ?
O1 C25 C26 N1 -2.7(2) . . . . ?
C30 C25 C26 C27 -5.6(3) . . . . ?
O1 C25 C26 C27 178.76(16) . . . . ?
N1 C26 C27 C28 -175.78(19) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C39 178.7(2) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C39 C28 C29 C30 -179.5(2) . . . . ?
O1 C25 C30 C29 -179.88(17) . . . . ?
C26 C25 C30 C29 5.0(3) . . . . ?
O1 C25 C30 C31 1.9(3) . . . . ?
C26 C25 C30 C31 -173.24(17) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C28 C29 C30 C31 176.99(18) . . . . ?
C25 C30 C31 C32 11.8(2) . . . . ?
C29 C30 C31 C32 -166.31(17) . . . . ?
C25 C30 C31 C40 -109.6(2) . . . . ?
C29 C30 C31 C40 72.3(2) . . . . ?
C25 C30 C31 C41 131.40(19) . . . . ?
C29 C30 C31 C41 -46.7(2) . . . . ?
C30 C31 C32 C37 -11.4(2) . . . . ?
C40 C31 C32 C37 109.3(2) . . . . ?
C41 C31 C32 C37 -130.93(19) . . . . ?
C30 C31 C32 C33 167.97(17) . . . . ?
C40 C31 C32 C33 -71.4(2) . . . . ?
C41 C31 C32 C33 48.4(2) . . . . ?
C37 C32 C33 C34 1.5(3) . . . . ?
C31 C32 C33 C34 -177.91(18) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C32 C33 C34 C43 179.90(19) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C43 C34 C35 C36 179.12(18) . . . . ?
C44 N2 C36 C35 -8.0(3) . . . . ?
Mg1 N2 C36 C35 177.65(16) . . . . ?
C44 N2 C36 C37 172.11(17) . . . . ?
Mg1 N2 C36 C37 -2.2(2) . . . . ?
C34 C35 C36 N2 -179.56(19) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C33 C32 C37 O1 177.83(16) . . . . ?
C31 C32 C37 O1 -2.8(3) . . . . ?
C33 C32 C37 C36 -3.1(3) . . . . ?
C31 C32 C37 C36 176.23(17) . . . . ?
C25 O1 C37 C32 17.9(3) . . . . ?
Mg1 O1 C37 C32 179.48(14) . . . . ?
C25 O1 C37 C36 -161.26(16) . . . . ?
Mg1 O1 C37 C36 0.3(2) . . . . ?
N2 C36 C37 C32 -177.84(18) . . . . ?
C35 C36 C37 C32 2.2(3) . . . . ?
N2 C36 C37 O1 1.3(2) . . . . ?
C35 C36 C37 O1 -178.65(16) . . . . ?
C29 C28 C39 C38 115.4(3) . . . . ?
C27 C28 C39 C38 -62.7(3) . . . . ?
C33 C34 C43 C42 8.5(3) . . . . ?
C35 C34 C43 C42 -172.40(19) . . . . ?
C36 N2 C44 C45 -80.6(2) . . . . ?
Mg1 N2 C44 C45 92.8(2) . . . . ?
C36 N2 C44 C49 101.5(2) . . . . ?
Mg1 N2 C44 C49 -85.1(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
N2 C44 C45 C46 -178.40(18) . . . . ?
C49 C44 C45 C50 178.29(18) . . . . ?
N2 C44 C45 C50 0.3(3) . . . . ?
C44 C45 C46 C47 0.9(3) . . . . ?
C50 C45 C46 C47 -177.9(2) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C46 C47 C53 179.6(2) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C53 C47 C48 C49 179.5(2) . . . . ?
C47 C48 C49 C44 0.9(3) . . . . ?
C47 C48 C49 C56 -179.0(2) . . . . ?
C45 C44 C49 C48 -0.4(3) . . . . ?
N2 C44 C49 C48 177.53(18) . . . . ?
C45 C44 C49 C56 179.48(18) . . . . ?
N2 C44 C49 C56 -2.6(3) . . . . ?
C46 C45 C50 C51 -68.5(3) . . . . ?
C44 C45 C50 C51 112.7(2) . . . . ?
C46 C45 C50 C52 54.8(3) . . . . ?
C44 C45 C50 C52 -124.0(2) . . . . ?
C46 C47 C53 C55 -144.6(3) . . . . ?
C48 C47 C53 C55 35.4(4) . . . . ?
C46 C47 C53 C54 81.0(4) . . . . ?
C48 C47 C53 C54 -99.0(3) . . . . ?
C48 C49 C56 C58 -33.8(3) . . . . ?
C44 C49 C56 C58 146.27(19) . . . . ?
C48 C49 C56 C57 90.4(2) . . . . ?
C44 C49 C56 C57 -89.4(2) . . . . ?
C62 O2 C59 C60 3.9(2) . . . . ?
Mg1 O2 C59 C60 -170.00(13) . . . . ?
O2 C59 C60 C61 -27.9(2) . . . . ?
C59 C60 C61 C62 40.5(2) . . . . ?
C59 O2 C62 C61 22.1(2) . . . . ?
Mg1 O2 C62 C61 -165.32(13) . . . . ?
C60 C61 C62 O2 -38.8(2) . . . . ?
C66 O3 C63 C64 31.2(2) . . . . ?
Mg1 O3 C63 C64 -130.54(15) . . . . ?
O3 C63 C64 C65 -36.4(2) . . . . ?
C63 C64 C65 C66 27.9(2) . . . . ?
C63 O3 C66 C65 -13.0(2) . . . . ?
Mg1 O3 C66 C65 148.57(14) . . . . ?
C64 C65 C66 O3 -10.0(2) . . . . ?
C92 N3 C67 C72 111.6(2) . . . . ?
Mg2 N3 C67 C72 -86.0(2) . . . . ?
C92 N3 C67 C68 -74.6(2) . . . . ?
Mg2 N3 C67 C68 87.7(2) . . . . ?
C72 C67 C68 C69 3.9(3) . . . . ?
N3 C67 C68 C69 -170.02(17) . . . . ?
C72 C67 C68 C79 -176.09(17) . . . . ?
N3 C67 C68 C79 10.0(3) . . . . ?
C67 C68 C69 C70 0.1(3) . . . . ?
C79 C68 C69 C70 -179.91(18) . . . . ?
C68 C69 C70 C71 -3.2(3) . . . . ?
C68 C69 C70 C73 175.03(18) . . . . ?
C69 C70 C71 C72 2.3(3) . . . . ?
C73 C70 C71 C72 -175.96(18) . . . . ?
C70 C71 C72 C67 1.6(3) . . . . ?
C70 C71 C72 C85 -175.42(18) . . . . ?
C68 C67 C72 C71 -4.7(3) . . . . ?
N3 C67 C72 C71 169.13(18) . . . . ?
C68 C67 C72 C85 172.23(17) . . . . ?
N3 C67 C72 C85 -13.9(3) . . . . ?
C71 C70 C73 C74 -164.86(19) . . . . ?
C69 C70 C73 C74 16.9(3) . . . . ?
C71 C70 C73 C78 70.8(2) . . . . ?
C69 C70 C73 C78 -107.4(2) . . . . ?
C70 C73 C74 C75 179.10(19) . . . . ?
C78 C73 C74 C75 -56.3(2) . . . . ?
C73 C74 C75 C76 57.4(3) . . . . ?
C74 C75 C76 C77 -56.5(3) . . . . ?
C75 C76 C77 C78 55.9(3) . . . . ?
C76 C77 C78 C73 -55.6(3) . . . . ?
C70 C73 C78 C77 -177.43(19) . . . . ?
C74 C73 C78 C77 55.4(2) . . . . ?
C69 C68 C79 C84 46.4(2) . . . . ?
C67 C68 C79 C84 -133.56(19) . . . . ?
C69 C68 C79 C80 -77.9(2) . . . . ?
C67 C68 C79 C80 102.1(2) . . . . ?
C68 C79 C80 C81 -174.62(18) . . . . ?
C84 C79 C80 C81 58.5(2) . . . . ?
C79 C80 C81 C82 -58.4(3) . . . . ?
C80 C81 C82 C83 56.5(3) . . . . ?
C81 C82 C83 C84 -55.5(3) . . . . ?
C68 C79 C84 C83 177.49(18) . . . . ?
C80 C79 C84 C83 -57.3(2) . . . . ?
C82 C83 C84 C79 56.4(3) . . . . ?
C71 C72 C85 C90 -53.2(2) . . . . ?
C67 C72 C85 C90 129.82(19) . . . . ?
C71 C72 C85 C86 70.1(2) . . . . ?
C67 C72 C85 C86 -106.9(2) . . . . ?
C72 C85 C86 C87 -178.74(18) . . . . ?
C90 C85 C86 C87 -53.6(2) . . . . ?
C85 C86 C87 C88 56.5(2) . . . . ?
C86 C87 C88 C89 -57.2(2) . . . . ?
C87 C88 C89 C90 56.5(2) . . . . ?
C88 C89 C90 C85 -54.9(2) . . . . ?
C72 C85 C90 C89 175.87(16) . . . . ?
C86 C85 C90 C89 52.6(2) . . . . ?
C103 O4 C91 C96 13.9(3) . . . . ?
Mg2 O4 C91 C96 -177.99(14) . . . . ?
C103 O4 C91 C92 -162.56(16) . . . . ?
Mg2 O4 C91 C92 5.6(2) . . . . ?
C67 N3 C92 C93 -26.9(3) . . . . ?
Mg2 N3 C92 C93 168.89(16) . . . . ?
C67 N3 C92 C91 152.13(17) . . . . ?
Mg2 N3 C92 C91 -12.1(2) . . . . ?
C96 C91 C92 N3 -171.79(18) . . . . ?
O4 C91 C92 N3 4.5(2) . . . . ?
C96 C91 C92 C93 7.4(3) . . . . ?
O4 C91 C92 C93 -176.38(16) . . . . ?
N3 C92 C93 C94 176.42(19) . . . . ?
C91 C92 C93 C94 -2.6(3) . . . . ?
C92 C93 C94 C95 -1.6(3) . . . . ?
C92 C93 C94 C105 -179.54(18) . . . . ?
C93 C94 C95 C96 1.9(3) . . . . ?
C105 C94 C95 C96 179.83(18) . . . . ?
O4 C91 C96 C95 176.95(17) . . . . ?
C92 C91 C96 C95 -7.2(3) . . . . ?
O4 C91 C96 C97 -5.2(3) . . . . ?
C92 C91 C96 C97 170.67(18) . . . . ?
C94 C95 C96 C91 2.2(3) . . . . ?
C94 C95 C96 C97 -175.67(18) . . . . ?
C91 C96 C97 C98 -5.0(2) . . . . ?
C95 C96 C97 C98 172.70(17) . . . . ?
C91 C96 C97 C107 116.4(2) . . . . ?
C95 C96 C97 C107 -65.9(2) . . . . ?
C91 C96 C97 C106 -124.2(2) . . . . ?
C95 C96 C97 C106 53.5(2) . . . . ?
C96 C97 C98 C103 7.2(2) . . . . ?
C107 C97 C98 C103 -114.3(2) . . . . ?
C106 C97 C98 C103 126.27(19) . . . . ?
C96 C97 C98 C99 -171.26(17) . . . . ?
C107 C97 C98 C99 67.2(2) . . . . ?
C106 C97 C98 C99 -52.2(2) . . . . ?
C103 C98 C99 C100 -0.5(3) . . . . ?
C97 C98 C99 C100 178.00(18) . . . . ?
C98 C99 C100 C101 0.5(3) . . . . ?
C98 C99 C100 C109 -178.59(19) . . . . ?
C99 C100 C101 C102 -1.1(3) . . . . ?
C109 C100 C101 C102 177.98(19) . . . . ?
C110 N4 C102 C101 2.2(3) . . . . ?
Mg2 N4 C102 C101 -178.46(16) . . . . ?
C110 N4 C102 C103 -176.88(16) . . . . ?
Mg2 N4 C102 C103 2.5(2) . . . . ?
C100 C101 C102 N4 -177.41(19) . . . . ?
C100 C101 C102 C103 1.7(3) . . . . ?
C99 C98 C103 O4 179.19(17) . . . . ?
C97 C98 C103 O4 0.7(3) . . . . ?
C99 C98 C103 C102 1.3(3) . . . . ?
C97 C98 C103 C102 -177.28(17) . . . . ?
C91 O4 C103 C98 -11.5(3) . . . . ?
Mg2 O4 C103 C98 -179.60(14) . . . . ?
C91 O4 C103 C102 166.67(16) . . . . ?
Mg2 O4 C103 C102 -1.4(2) . . . . ?
N4 C102 C103 C98 177.35(18) . . . . ?
C101 C102 C103 C98 -1.8(3) . . . . ?
N4 C102 C103 O4 -0.8(2) . . . . ?
C101 C102 C103 O4 -179.94(16) . . . . ?
C95 C94 C105 C104 -94.1(2) . . . . ?
C93 C94 C105 C104 83.8(3) . . . . ?
C99 C100 C109 C108 -78.8(3) . . . . ?
C101 C100 C109 C108 102.1(3) . . . . ?
C102 N4 C110 C111 -97.2(2) . . . . ?
Mg2 N4 C110 C111 83.6(2) . . . . ?
C102 N4 C110 C115 85.1(2) . . . . ?
Mg2 N4 C110 C115 -94.2(2) . . . . ?
C115 C110 C111 C112 -0.7(3) . . . . ?
N4 C110 C111 C112 -178.51(17) . . . . ?
C115 C110 C111 C116 -179.67(18) . . . . ?
N4 C110 C111 C116 2.5(3) . . . . ?
C110 C111 C112 C113 -0.2(3) . . . . ?
C116 C111 C112 C113 178.8(2) . . . . ?
C111 C112 C113 C114 0.8(3) . . . . ?
C111 C112 C113 C119 -178.63(19) . . . . ?
C112 C113 C114 C115 -0.5(3) . . . . ?
C119 C113 C114 C115 178.89(19) . . . . ?
C113 C114 C115 C110 -0.3(3) . . . . ?
C113 C114 C115 C122 179.03(19) . . . . ?
C111 C110 C115 C114 0.9(3) . . . . ?
N4 C110 C115 C114 178.73(18) . . . . ?
C111 C110 C115 C122 -178.39(18) . . . . ?
N4 C110 C115 C122 -0.6(3) . . . . ?
C112 C111 C116 C117 41.6(3) . . . . ?
C110 C111 C116 C117 -139.5(2) . . . . ?
C112 C111 C116 C118 -82.5(3) . . . . ?
C110 C111 C116 C118 96.4(2) . . . . ?
C112 C113 C119 C121 110.0(2) . . . . ?
C114 C113 C119 C121 -69.4(3) . . . . ?
C112 C113 C119 C120 -14.7(3) . . . . ?
C114 C113 C119 C120 165.9(2) . . . . ?
C114 C115 C122 C123 76.4(3) . . . . ?
C110 C115 C122 C123 -104.3(2) . . . . ?
C114 C115 C122 C124 -46.7(3) . . . . ?
C110 C115 C122 C124 132.6(2) . . . . ?
C128 O5 C125 C126 7.0(2) . . . . ?
Mg2 O5 C125 C126 -150.76(14) . . . . ?
O5 C125 C126 C127 15.4(2) . . . . ?
C125 C126 C127 C128 -30.8(2) . . . . ?
C125 O5 C128 C127 -26.9(2) . . . . ?
Mg2 O5 C128 C127 129.67(15) . . . . ?
C126 C127 C128 O5 35.4(2) . . . . ?
C132 O6 C129 C130 -14.0(2) . . . . ?
Mg2 O6 C129 C130 169.51(13) . . . . ?
O6 C129 C130 C131 34.4(2) . . . . ?
C129 C130 C131 C132 -41.3(2) . . . . ?
C129 O6 C132 C131 -12.4(2) . . . . ?
Mg2 O6 C132 C131 163.61(14) . . . . ?
C130 C131 C132 O6 33.5(2) . . . . ?
C139 C134 C135 C136 0.5(4) . . . . ?
C133 C134 C135 C136 179.5(3) . . . . ?
C134 C135 C136 C137 -0.1(4) . . . . ?
C135 C136 C137 C138 -0.6(4) . . . . ?
C136 C137 C138 C139 0.8(4) . . . . ?
C137 C138 C139 C134 -0.4(4) . . . . ?
C135 C134 C139 C138 -0.3(3) . . . . ?
C133 C134 C139 C138 -179.3(2) . . . . ?
C146 C141 C142 C143 0.8(4) . . . . ?
C140 C141 C142 C143 -177.0(2) . . . . ?
C141 C142 C143 C144 -0.1(4) . . . . ?
C142 C143 C144 C145 -0.5(4) . . . . ?
C143 C144 C145 C146 0.3(4) . . . . ?
C144 C145 C146 C141 0.6(4) . . . . ?
C142 C141 C146 C145 -1.1(4) . . . . ?
C140 C141 C146 C145 176.8(2) . . . . ?
C153 C148 C149 C150 -1.7(3) . . . . ?
C147 C148 C149 C150 176.7(2) . . . . ?
C148 C149 C150 C151 0.3(3) . . . . ?
C149 C150 C151 C152 0.7(4) . . . . ?
C150 C151 C152 C153 -0.3(4) . . . . ?
C151 C152 C153 C148 -1.2(4) . . . . ?
C149 C148 C153 C152 2.1(3) . . . . ?
C147 C148 C153 C152 -176.2(2) . . . . ?
C160 C155 C156 C157 1.2(4) . . . . ?
C154 C155 C156 C157 -178.7(3) . . . . ?
C155 C156 C157 C158 -1.5(4) . . . . ?
C156 C157 C158 C159 0.9(4) . . . . ?
C157 C158 C159 C160 0.0(4) . . . . ?
C158 C159 C160 C155 -0.3(5) . . . . ?
C156 C155 C160 C159 -0.3(4) . . . . ?
C154 C155 C160 C159 179.6(3) . . . . ?
