#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303745.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_4303745
loop_
_publ_author_name
'Dirk F.-J. Piesik'
'Peter Haack'
'Sjoerd Harder'
'Christian Limberg'
_publ_section_title
;
Peculiar Binding Modes of a Ligand with Two Adjacent β-Diiminato Binding
Sites in Alkali and Alkaline-Earth Metal Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11259
_journal_page_last               11264
_journal_paper_doi               10.1021/ic9017536
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C96 H135 Mg2 N6 O3 Si4'
_chemical_formula_weight         1582.08
_chemical_name_common            '[Xanthdim][MgN(SiMe3)2(THF)]2.(C6H6)2.5'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.644(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.326(2)
_cell_length_b                   27.314(3)
_cell_length_c                   21.130(2)
_cell_measurement_temperature    173(2)
_cell_volume                     9535.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            158975
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         16333
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0915P)²+5.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                10387
_reflns_number_total             16333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017536_si_002.cif
_cod_data_source_block           hasj168
_cod_original_cell_volume        9535.1(18)
_cod_database_code               4303745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.28753(6) 0.10472(4) 0.71525(5) 0.0305(3) Uani 1 1 d . . .
Mg2 Mg 0.59408(6) 0.18985(4) 0.55850(5) 0.0301(3) Uani 1 1 d . . .
Si1 Si 0.22962(6) 0.21529(3) 0.68313(5) 0.0362(2) Uani 1 1 d . . .
Si2 Si 0.10239(6) 0.13713(4) 0.64353(5) 0.0382(3) Uani 1 1 d . . .
Si3 Si 0.63616(6) 0.27476(3) 0.47270(5) 0.0393(3) Uani 1 1 d . . .
Si4 Si 0.73902(6) 0.18494(4) 0.51420(6) 0.0482(3) Uani 1 1 d . . .
N1 N 0.41173(15) 0.11138(9) 0.77587(13) 0.0295(6) Uani 1 1 d . . .
N2 N 0.30515(15) 0.05293(9) 0.65159(13) 0.0288(6) Uani 1 1 d . . .
N3 N 0.56636(15) 0.11675(9) 0.56667(13) 0.0300(6) Uani 1 1 d . . .
N4 N 0.64831(17) 0.19676(9) 0.66680(14) 0.0342(7) Uani 1 1 d . . .
N5 N 0.20114(16) 0.15536(10) 0.67628(14) 0.0346(7) Uani 1 1 d . . .
N6 N 0.65811(16) 0.21811(9) 0.51030(14) 0.0326(6) Uani 1 1 d . . .
O1 O 0.61455(12) 0.03831(7) 0.77446(11) 0.0285(5) Uani 1 1 d . . .
O2 O 0.26676(14) 0.06572(9) 0.78999(12) 0.0473(6) Uani 1 1 d . C .
O3 O 0.47434(13) 0.21056(8) 0.51275(12) 0.0398(6) Uani 1 1 d . . .
C1 C 0.58434(18) -0.00499(11) 0.78924(16) 0.0269(7) Uani 1 1 d . . .
C2 C 0.50014(18) -0.00895(11) 0.76425(15) 0.0269(7) Uani 1 1 d . . .
C3 C 0.46996(19) -0.05419(11) 0.77316(16) 0.0315(8) Uani 1 1 d . . .
H3 H 0.4130 -0.0579 0.7555 0.038 Uiso 1 1 calc R . .
C4 C 0.5189(2) -0.09397(12) 0.80639(17) 0.0341(8) Uani 1 1 d . A .
C5 C 0.6021(2) -0.08654(12) 0.83516(17) 0.0344(8) Uani 1 1 d . . .
H5 H 0.6370 -0.1127 0.8598 0.041 Uiso 1 1 calc R . .
C6 C 0.63615(19) -0.04214(11) 0.82925(16) 0.0287(7) Uani 1 1 d . . .
C7 C 0.72549(19) -0.03006(12) 0.87073(17) 0.0338(8) Uani 1 1 d . . .
C8 C 0.75001(18) 0.00386(11) 0.82605(16) 0.0285(7) Uani 1 1 d . . .
C9 C 0.82879(19) 0.00561(12) 0.83270(17) 0.0338(8) Uani 1 1 d . . .
H9 H 0.8670 -0.0173 0.8629 0.041 Uiso 1 1 calc R . .
C10 C 0.85412(19) 0.03927(12) 0.79738(18) 0.0351(8) Uani 1 1 d . . .
C11 C 0.79520(19) 0.07156(12) 0.75234(17) 0.0329(8) Uani 1 1 d . . .
H11 H 0.8110 0.0949 0.7274 0.040 Uiso 1 1 calc R . .
C12 C 0.71484(18) 0.07144(11) 0.74199(16) 0.0280(7) Uani 1 1 d . . .
C13 C 0.69365(18) 0.03717(11) 0.78079(16) 0.0266(7) Uani 1 1 d . . .
C14 C 0.4823(2) -0.14336(12) 0.81350(18) 0.0460(9) Uani 1 1 d D . .
C15A C 0.3923(4) -0.1420(3) 0.7887(5) 0.056(2) Uiso 0.601(12) 1 d PD A 1
H15A H 0.3732 -0.1744 0.7948 0.085 Uiso 0.601(12) 1 calc PR A 1
H15B H 0.3663 -0.1330 0.7389 0.085 Uiso 0.601(12) 1 calc PR A 1
H15C H 0.3786 -0.1178 0.8160 0.085 Uiso 0.601(12) 1 calc PR A 1
C16A C 0.5226(4) -0.1597(3) 0.8929(3) 0.046(2) Uiso 0.601(12) 1 d PD A 1
H16A H 0.5020 -0.1920 0.8973 0.068 Uiso 0.601(12) 1 calc PR A 1
H16B H 0.5095 -0.1359 0.9211 0.068 Uiso 0.601(12) 1 calc PR A 1
H16C H 0.5815 -0.1614 0.9096 0.068 Uiso 0.601(12) 1 calc PR A 1
C17A C 0.5049(6) -0.1825(3) 0.7735(5) 0.070(3) Uiso 0.601(12) 1 d PD A 1
H17A H 0.5639 -0.1841 0.7916 0.105 Uiso 0.601(12) 1 calc PR A 1
H17B H 0.4810 -0.1742 0.7235 0.105 Uiso 0.601(12) 1 calc PR A 1
H17C H 0.4842 -0.2143 0.7798 0.105 Uiso 0.601(12) 1 calc PR A 1
C15B C 0.4015(5) -0.1338(4) 0.8204(7) 0.045(3) Uiso 0.399(12) 1 d PD A 2
H15D H 0.3789 -0.1650 0.8263 0.068 Uiso 0.399(12) 1 calc PR A 2
H15E H 0.3626 -0.1174 0.7779 0.068 Uiso 0.399(12) 1 calc PR A 2
H15F H 0.4127 -0.1129 0.8613 0.068 Uiso 0.399(12) 1 calc PR A 2
C16B C 0.5382(6) -0.1756(4) 0.8711(6) 0.061(4) Uiso 0.399(12) 1 d PD A 2
H16D H 0.5096 -0.2054 0.8730 0.092 Uiso 0.399(12) 1 calc PR A 2
H16E H 0.5571 -0.1582 0.9159 0.092 Uiso 0.399(12) 1 calc PR A 2
H16F H 0.5847 -0.1843 0.8620 0.092 Uiso 0.399(12) 1 calc PR A 2
C17B C 0.4561(9) -0.1697(5) 0.7425(6) 0.077(4) Uiso 0.399(12) 1 d PD A 2
H17D H 0.5041 -0.1775 0.7352 0.116 Uiso 0.399(12) 1 calc PR A 2
H17E H 0.4201 -0.1483 0.7046 0.116 Uiso 0.399(12) 1 calc PR A 2
H17F H 0.4275 -0.2000 0.7426 0.116 Uiso 0.399(12) 1 calc PR A 2
C18 C 0.7339(2) -0.00151(15) 0.93650(18) 0.0510(10) Uani 1 1 d . . .
H18A H 0.7018 0.0286 0.9222 0.076 Uiso 1 1 calc R . .
H18B H 0.7909 0.0068 0.9649 0.076 Uiso 1 1 calc R . .
H18C H 0.7143 -0.0218 0.9642 0.076 Uiso 1 1 calc R . .
C19 C 0.7784(2) -0.07606(13) 0.8937(2) 0.0551(11) Uani 1 1 d . . .
H19A H 0.7603 -0.0969 0.9219 0.083 Uiso 1 1 calc R . .
H19B H 0.8350 -0.0666 0.9218 0.083 Uiso 1 1 calc R . .
H19C H 0.7739 -0.0942 0.8522 0.083 Uiso 1 1 calc R . .
C20 C 0.9412(2) 0.04169(14) 0.8051(2) 0.0459(9) Uani 1 1 d . . .
C21 C 0.9964(3) 0.0048(2) 0.8584(3) 0.0981(19) Uani 1 1 d . . .
H21A H 0.9999 0.0125 0.9049 0.147 Uiso 1 1 calc R . .
H21B H 1.0505 0.0065 0.8599 0.147 Uiso 1 1 calc R . .
H21C H 0.9744 -0.0282 0.8447 0.147 Uiso 1 1 calc R . .
C22 C 0.9407(3) 0.0293(2) 0.7339(3) 0.1004(19) Uani 1 1 d . . .
H22A H 0.9186 -0.0036 0.7194 0.151 Uiso 1 1 calc R . .
H22B H 0.9962 0.0306 0.7383 0.151 Uiso 1 1 calc R . .
H22C H 0.9071 0.0531 0.6986 0.151 Uiso 1 1 calc R . .
C23 C 0.9754(3) 0.09260(18) 0.8265(3) 0.0922(17) Uani 1 1 d . . .
H23A H 0.9419 0.1162 0.7908 0.138 Uiso 1 1 calc R . .
H23B H 1.0309 0.0936 0.8308 0.138 Uiso 1 1 calc R . .
H23C H 0.9757 0.1010 0.8717 0.138 Uiso 1 1 calc R . .
C24 C 0.44244(18) 0.03285(11) 0.73706(16) 0.0275(7) Uani 1 1 d . . .
C25 C 0.37010(18) 0.02458(11) 0.67704(16) 0.0276(7) Uani 1 1 d . . .
H25 H 0.3673 -0.0047 0.6518 0.033 Uiso 1 1 calc R . .
C26 C 0.46097(18) 0.07481(11) 0.77929(16) 0.0281(7) Uani 1 1 d . . .
H26 H 0.5151 0.0774 0.8145 0.034 Uiso 1 1 calc R . .
C27 C 0.65928(18) 0.10799(11) 0.69005(16) 0.0287(7) Uani 1 1 d . . .
C28 C 0.60312(18) 0.09055(11) 0.62434(16) 0.0279(7) Uani 1 1 d . . .
H28 H 0.5904 0.0567 0.6212 0.033 Uiso 1 1 calc R . .
C29 C 0.6787(2) 0.15747(12) 0.70654(17) 0.0320(8) Uani 1 1 d . . .
H29 H 0.7193 0.1637 0.7526 0.038 Uiso 1 1 calc R . .
C30 C 0.44784(19) 0.14992(12) 0.82623(16) 0.0322(8) Uani 1 1 d . . .
C31 C 0.5117(2) 0.17842(12) 0.82682(18) 0.0383(8) Uani 1 1 d . . .
C32 C 0.5420(2) 0.21646(14) 0.8765(2) 0.0486(10) Uani 1 1 d . . .
C33 C 0.5074(3) 0.22475(15) 0.9225(2) 0.0559(11) Uani 1 1 d . . .
H33 H 0.5278 0.2505 0.9558 0.067 Uiso 1 1 calc R . .
C34 C 0.4445(3) 0.19671(15) 0.9212(2) 0.0552(11) Uani 1 1 d . . .
H34 H 0.4219 0.2030 0.9533 0.066 Uiso 1 1 calc R . .
C35 C 0.4144(2) 0.15933(13) 0.87301(18) 0.0442(9) Uani 1 1 d . . .
H35 H 0.3708 0.1399 0.8716 0.053 Uiso 1 1 calc R . .
C36 C 0.5439(2) 0.16979(14) 0.7732(2) 0.0489(10) Uani 1 1 d . . .
H36A H 0.5820 0.1423 0.7882 0.073 Uiso 1 1 calc R . .
H36B H 0.5718 0.1993 0.7688 0.073 Uiso 1 1 calc R . .
H36C H 0.4989 0.1622 0.7278 0.073 Uiso 1 1 calc R . .
C37 C 0.6099(3) 0.24965(16) 0.8796(2) 0.0712(13) Uani 1 1 d . . .
H37A H 0.6235 0.2730 0.9182 0.107 Uiso 1 1 calc R . .
H37B H 0.5924 0.2675 0.8352 0.107 Uiso 1 1 calc R . .
H37C H 0.6576 0.2298 0.8873 0.107 Uiso 1 1 calc R . .
C38 C 0.24179(19) 0.03847(12) 0.58496(17) 0.0320(8) Uani 1 1 d . . .
C39 C 0.2121(2) 0.07211(13) 0.52972(18) 0.0362(8) Uani 1 1 d . . .
C40 C 0.1478(2) 0.05812(15) 0.46518(18) 0.0446(9) Uani 1 1 d . . .
C41 C 0.1163(2) 0.01197(17) 0.4587(2) 0.0561(11) Uani 1 1 d . . .
H41 H 0.0723 0.0029 0.4158 0.067 Uiso 1 1 calc R . .
C42 C 0.1461(2) -0.02172(15) 0.5123(2) 0.0551(11) Uani 1 1 d . . .
H42 H 0.1236 -0.0537 0.5056 0.066 Uiso 1 1 calc R . .
C43 C 0.2093(2) -0.00890(13) 0.57604(19) 0.0438(9) Uani 1 1 d . . .
H43 H 0.2303 -0.0320 0.6133 0.053 Uiso 1 1 calc R . .
C44 C 0.2497(2) 0.12132(13) 0.53667(18) 0.0426(9) Uani 1 1 d . . .
H44A H 0.2136 0.1463 0.5407 0.064 Uiso 1 1 calc R . .
H44B H 0.2590 0.1280 0.4951 0.064 Uiso 1 1 calc R . .
H44C H 0.3015 0.1220 0.5787 0.064 Uiso 1 1 calc R . .
C45 C 0.1161(3) 0.09307(17) 0.4041(2) 0.0645(12) Uani 1 1 d . . .
H45A H 0.0704 0.0780 0.3647 0.097 Uiso 1 1 calc R . .
H45B H 0.1592 0.1006 0.3899 0.097 Uiso 1 1 calc R . .
H45C H 0.0982 0.1233 0.4180 0.097 Uiso 1 1 calc R . .
C46 C 0.51024(19) 0.09307(11) 0.50308(17) 0.0313(8) Uani 1 1 d . . .
C47 C 0.4466(2) 0.06316(11) 0.49908(17) 0.0329(8) Uani 1 1 d . . .
C48 C 0.3920(2) 0.04438(12) 0.43299(18) 0.0373(8) Uani 1 1 d . . .
C49 C 0.4036(2) 0.05567(13) 0.37336(19) 0.0450(9) Uani 1 1 d . . .
H49 H 0.3674 0.0429 0.3290 0.054 Uiso 1 1 calc R . .
C50 C 0.4671(2) 0.08520(13) 0.37822(19) 0.0480(10) Uani 1 1 d . . .
H50 H 0.4742 0.0925 0.3373 0.058 Uiso 1 1 calc R . .
C51 C 0.5198(2) 0.10403(12) 0.44168(17) 0.0393(9) Uani 1 1 d . . .
H51 H 0.5630 0.1245 0.4445 0.047 Uiso 1 1 calc R . .
C52 C 0.4329(2) 0.05139(12) 0.56238(18) 0.0374(8) Uani 1 1 d . . .
H52A H 0.4566 0.0194 0.5810 0.056 Uiso 1 1 calc R . .
H52B H 0.3746 0.0506 0.5492 0.056 Uiso 1 1 calc R . .
H52C H 0.4584 0.0765 0.5983 0.056 Uiso 1 1 calc R . .
C53 C 0.3222(2) 0.01278(14) 0.4261(2) 0.0523(10) Uani 1 1 d . . .
H53A H 0.3422 -0.0153 0.4578 0.078 Uiso 1 1 calc R . .
H53B H 0.2938 0.0012 0.3776 0.078 Uiso 1 1 calc R . .
H53C H 0.2848 0.0318 0.4384 0.078 Uiso 1 1 calc R . .
C54 C 0.6881(3) 0.24231(14) 0.69944(18) 0.0524(11) Uani 1 1 d . . .
C55 C 0.6446(3) 0.28250(16) 0.7015(2) 0.0662(13) Uani 1 1 d . . .
C56 C 0.6847(5) 0.32767(17) 0.7330(3) 0.0828(17) Uani 1 1 d . . .
C57 C 0.7684(6) 0.3279(2) 0.7577(3) 0.107(2) Uani 1 1 d . . .
H57 H 0.7961 0.3576 0.7768 0.128 Uiso 1 1 calc R . .
C58 C 0.8126(4) 0.2896(2) 0.7565(3) 0.0969(19) Uani 1 1 d . . .
H58 H 0.8699 0.2921 0.7767 0.116 Uiso 1 1 calc R . .
C59 C 0.7745(3) 0.24528(17) 0.7254(2) 0.0718(14) Uani 1 1 d . . .
H59 H 0.8050 0.2182 0.7217 0.086 Uiso 1 1 calc R . .
C60 C 0.5572(3) 0.27982(16) 0.6747(3) 0.0740(14) Uani 1 1 d . . .
H60A H 0.5320 0.3004 0.6328 0.111 Uiso 1 1 calc R . .
H60B H 0.5411 0.2914 0.7107 0.111 Uiso 1 1 calc R . .
H60C H 0.5396 0.2458 0.6624 0.111 Uiso 1 1 calc R . .
C61 C 0.6399(5) 0.3713(2) 0.7356(3) 0.130(3) Uani 1 1 d . . .
H61A H 0.6780 0.3977 0.7598 0.195 Uiso 1 1 calc R . .
H61B H 0.6075 0.3637 0.7611 0.195 Uiso 1 1 calc R . .
H61C H 0.6040 0.3816 0.6877 0.195 Uiso 1 1 calc R . .
C62 C 0.3306(2) 0.22198(13) 0.68128(19) 0.0435(9) Uani 1 1 d . . .
H62A H 0.3735 0.2122 0.7268 0.065 Uiso 1 1 calc R . .
H62B H 0.3385 0.2562 0.6717 0.065 Uiso 1 1 calc R . .
H62C H 0.3324 0.2010 0.6443 0.065 Uiso 1 1 calc R . .
C63 C 0.2372(2) 0.24372(15) 0.7666(2) 0.0539(10) Uani 1 1 d . . .
H63A H 0.1854 0.2401 0.7693 0.081 Uiso 1 1 calc R . .
H63B H 0.2502 0.2786 0.7672 0.081 Uiso 1 1 calc R . .
H63C H 0.2799 0.2273 0.8068 0.081 Uiso 1 1 calc R . .
C64 C 0.1607(2) 0.25478(14) 0.60834(19) 0.0522(10) Uani 1 1 d . . .
H64A H 0.1605 0.2430 0.5645 0.078 Uiso 1 1 calc R . .
H64B H 0.1800 0.2887 0.6167 0.078 Uiso 1 1 calc R . .
H64C H 0.1057 0.2532 0.6049 0.078 Uiso 1 1 calc R . .
C65 C 0.0477(2) 0.16389(15) 0.6929(2) 0.0549(11) Uani 1 1 d . . .
H65A H 0.0772 0.1558 0.7428 0.082 Uiso 1 1 calc R . .
H65B H -0.0071 0.1503 0.6745 0.082 Uiso 1 1 calc R . .
H65C H 0.0446 0.1995 0.6871 0.082 Uiso 1 1 calc R . .
C66 C 0.0397(2) 0.15266(16) 0.5490(2) 0.0594(11) Uani 1 1 d . . .
H66A H 0.0315 0.1882 0.5441 0.089 Uiso 1 1 calc R . .
H66B H -0.0129 0.1362 0.5324 0.089 Uiso 1 1 calc R . .
H66C H 0.0676 0.1417 0.5211 0.089 Uiso 1 1 calc R . .
C67 C 0.0928(2) 0.06872(14) 0.6456(2) 0.0559(11) Uani 1 1 d . . .
H67A H 0.1087 0.0539 0.6112 0.084 Uiso 1 1 calc R . .
H67B H 0.0366 0.0600 0.6341 0.084 Uiso 1 1 calc R . .
H67C H 0.1282 0.0566 0.6926 0.084 Uiso 1 1 calc R . .
C68 C 0.5870(2) 0.31421(13) 0.5159(2) 0.0505(10) Uani 1 1 d . . .
H68A H 0.5366 0.2988 0.5112 0.076 Uiso 1 1 calc R . .
H68B H 0.5750 0.3464 0.4934 0.076 Uiso 1 1 calc R . .
H68C H 0.6237 0.3180 0.5658 0.076 Uiso 1 1 calc R . .
C69 C 0.5690(3) 0.27234(16) 0.3760(2) 0.0684(13) Uani 1 1 d . . .
H69A H 0.6003 0.2610 0.3512 0.103 Uiso 1 1 calc R . .
H69B H 0.5474 0.3051 0.3593 0.103 Uiso 1 1 calc R . .
H69C H 0.5241 0.2497 0.3670 0.103 Uiso 1 1 calc R . .
C70 C 0.7247(3) 0.31254(15) 0.4783(3) 0.0756(14) Uani 1 1 d . . .
H70A H 0.7630 0.3168 0.5276 0.113 Uiso 1 1 calc R . .
H70B H 0.7054 0.3447 0.4569 0.113 Uiso 1 1 calc R . .
H70C H 0.7516 0.2958 0.4532 0.113 Uiso 1 1 calc R . .
C71 C 0.7309(4) 0.1675(2) 0.4263(3) 0.122(3) Uani 1 1 d . . .
H71A H 0.6816 0.1483 0.4012 0.183 Uiso 1 1 calc R . .
H71B H 0.7782 0.1479 0.4320 0.183 Uiso 1 1 calc R . .
H71C H 0.7288 0.1972 0.3994 0.183 Uiso 1 1 calc R . .
C72 C 0.8390(3) 0.2171(2) 0.5599(4) 0.133(3) Uani 1 1 d . . .
H72A H 0.8428 0.2432 0.5297 0.200 Uiso 1 1 calc R . .
H72B H 0.8830 0.1935 0.5699 0.200 Uiso 1 1 calc R . .
H72C H 0.8434 0.2313 0.6040 0.200 Uiso 1 1 calc R . .
C73 C 0.7512(3) 0.12716(16) 0.5632(3) 0.0708(14) Uani 1 1 d . . .
H73A H 0.7502 0.1340 0.6084 0.106 Uiso 1 1 calc R . .
H73B H 0.8029 0.1119 0.5714 0.106 Uiso 1 1 calc R . .
H73C H 0.7068 0.1048 0.5359 0.106 Uiso 1 1 calc R . .
C74 C 0.2218(3) 0.08368(18) 0.8283(2) 0.0687(13) Uani 1 1 d D . .
H74A H 0.2296 0.1194 0.8361 0.089 Uiso 1 1 calc R B 1
H74B H 0.1633 0.0770 0.8013 0.089 Uiso 1 1 calc R B 1
C75A C 0.2533(4) 0.0581(2) 0.8942(3) 0.061(2) Uiso 0.747(12) 1 d PD C 1
H75A H 0.2124 0.0558 0.9130 0.079 Uiso 0.747(12) 1 calc PR C 1
H75B H 0.3026 0.0742 0.9293 0.079 Uiso 0.747(12) 1 calc PR C 1
C75B C 0.2049(9) 0.0365(4) 0.8555(11) 0.072(7) Uiso 0.253(12) 1 d PD C 2
H75C H 0.1953 0.0425 0.8975 0.093 Uiso 0.253(12) 1 calc PR C 2
H75D H 0.1562 0.0205 0.8192 0.093 Uiso 0.253(12) 1 calc PR C 2
C76 C 0.2728(3) 0.00657(18) 0.8728(2) 0.0853(17) Uani 1 1 d D . .
H76A H 0.3150 -0.0105 0.9136 0.111 Uiso 1 1 calc R C 1
H76B H 0.2238 -0.0142 0.8526 0.111 Uiso 1 1 calc R C 1
C77 C 0.3034(3) 0.01906(17) 0.8176(2) 0.0674(13) Uani 1 1 d . C .
H77A H 0.3632 0.0215 0.8394 0.088 Uiso 1 1 calc R . .
H77B H 0.2861 -0.0061 0.7802 0.088 Uiso 1 1 calc R . .
C78 C 0.4184(2) 0.19708(16) 0.5422(2) 0.0571(11) Uani 1 1 d . . .
H78A H 0.4428 0.2032 0.5935 0.074 Uiso 1 1 calc R . .
H78B H 0.4031 0.1621 0.5334 0.074 Uiso 1 1 calc R . .
C79 C 0.3466(3) 0.22946(17) 0.5047(3) 0.0670(12) Uani 1 1 d . . .
H79A H 0.2970 0.2151 0.5046 0.087 Uiso 1 1 calc R . .
H79B H 0.3555 0.2625 0.5261 0.087 Uiso 1 1 calc R . .
C80 C 0.3417(3) 0.2312(2) 0.4323(3) 0.0938(18) Uani 1 1 d . . .
H80A H 0.3038 0.2060 0.4023 0.122 Uiso 1 1 calc R . .
H80B H 0.3223 0.2637 0.4109 0.122 Uiso 1 1 calc R . .
C81 C 0.4250(2) 0.22190(17) 0.4391(2) 0.0581(11) Uani 1 1 d . . .
H81A H 0.4248 0.1941 0.4090 0.075 Uiso 1 1 calc R . .
H81B H 0.4461 0.2512 0.4250 0.075 Uiso 1 1 calc R . .
C82 C 0.9152(3) 0.1681(2) 0.3008(3) 0.0881(16) Uani 1 1 d . . .
H82 H 0.9218 0.2026 0.3006 0.106 Uiso 1 1 calc R . .
C83 C 0.9148(4) 0.1411(2) 0.2475(3) 0.0892(17) Uani 1 1 d . . .
H83 H 0.9232 0.1566 0.2109 0.107 Uiso 1 1 calc R . .
C84 C 0.9024(4) 0.0915(2) 0.2454(3) 0.0943(17) Uani 1 1 d . . .
H84 H 0.9013 0.0726 0.2073 0.113 Uiso 1 1 calc R . .
C85 C 0.8917(4) 0.0697(2) 0.2991(5) 0.120(3) Uani 1 1 d . . .
H85 H 0.8821 0.0355 0.2993 0.144 Uiso 1 1 calc R . .
C86 C 0.8955(4) 0.1002(4) 0.3539(4) 0.132(3) Uani 1 1 d . . .
H86 H 0.8898 0.0865 0.3929 0.158 Uiso 1 1 calc R . .
C87 C 0.9069(4) 0.1480(3) 0.3517(3) 0.103(2) Uani 1 1 d . . .
H87 H 0.9090 0.1679 0.3893 0.124 Uiso 1 1 calc R . .
C88 C 0.8227(5) 0.1213(2) -0.0676(3) 0.0967(18) Uani 1 1 d . . .
H88 H 0.8319 0.1164 -0.1081 0.116 Uiso 1 1 calc R . .
C89 C 0.8835(4) 0.1158(2) -0.0040(4) 0.0911(16) Uani 1 1 d . . .
H89 H 0.9364 0.1087 0.0008 0.109 Uiso 1 1 calc R . .
C90 C 0.8694(4) 0.1205(2) 0.0547(3) 0.1021(19) Uani 1 1 d . . .
H90 H 0.9125 0.1160 0.1001 0.123 Uiso 1 1 calc R . .
C91 C 0.7938(5) 0.1314(2) 0.0480(3) 0.1003(18) Uani 1 1 d . . .
H91 H 0.7835 0.1338 0.0883 0.120 Uiso 1 1 calc R . .
C92 C 0.7327(4) 0.13907(19) -0.0181(4) 0.0923(17) Uani 1 1 d . . .
H92 H 0.6800 0.1479 -0.0240 0.111 Uiso 1 1 calc R . .
C93 C 0.7488(5) 0.1338(2) -0.0749(3) 0.101(2) Uani 1 1 d . . .
H93 H 0.7067 0.1390 -0.1206 0.121 Uiso 1 1 calc R . .
C94 C 0.5316(4) 0.0196(5) 0.9593(3) 0.108(2) Uani 1 1 d . . .
H94 H 0.5541 0.0335 0.9305 0.130 Uiso 1 1 calc R . .
C95 C 0.5272(4) -0.0283(4) 0.9636(4) 0.108(2) Uani 1 1 d . . .
H95 H 0.5465 -0.0485 0.9375 0.130 Uiso 1 1 calc R . .
C96 C 0.5038(4) 0.0493(3) 0.9960(5) 0.117(2) Uani 1 1 d . . .
H96 H 0.5064 0.0839 0.9930 0.141 Uiso 1 1 calc R . .
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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N5 Mg1 N2 121.68(11) . . ?
N5 Mg1 O2 107.26(11) . . ?
N2 Mg1 O2 105.99(11) . . ?
N5 Mg1 N1 130.95(12) . . ?
N2 Mg1 N1 91.32(10) . . ?
O2 Mg1 N1 95.08(10) . . ?
N5 Mg1 Si1 28.25(8) . . ?
N2 Mg1 Si1 129.96(8) . . ?
O2 Mg1 Si1 119.81(8) . . ?
N1 Mg1 Si1 102.92(8) . . ?
N5 Mg1 Si2 28.10(8) . . ?
N2 Mg1 Si2 108.32(8) . . ?
O2 Mg1 Si2 89.79(8) . . ?
N1 Mg1 Si2 157.63(8) . . ?
Si1 Mg1 Si2 56.30(3) . . ?
N6 Mg2 O3 113.20(11) . . ?
N6 Mg2 N4 114.73(12) . . ?
O3 Mg2 N4 113.47(11) . . ?
N6 Mg2 N3 128.73(11) . . ?
O3 Mg2 N3 93.07(10) . . ?
N4 Mg2 N3 90.77(11) . . ?
N6 Mg2 Si4 28.58(8) . . ?
O3 Mg2 Si4 136.93(8) . . ?
N4 Mg2 Si4 105.46(9) . . ?
N3 Mg2 Si4 104.39(8) . . ?
N6 Mg2 Si3 26.93(8) . . ?
O3 Mg2 Si3 90.23(7) . . ?
N4 Mg2 Si3 115.90(8) . . ?
N3 Mg2 Si3 149.11(8) . . ?
Si4 Mg2 Si3 55.46(3) . . ?
N5 Si1 C63 111.88(16) . . ?
N5 Si1 C62 111.11(14) . . ?
C63 Si1 C62 107.86(18) . . ?
N5 Si1 C64 114.22(16) . . ?
C63 Si1 C64 107.60(18) . . ?
C62 Si1 C64 103.68(18) . . ?
N5 Si1 Mg1 33.57(9) . . ?
C63 Si1 Mg1 108.12(13) . . ?
C62 Si1 Mg1 81.71(11) . . ?
C64 Si1 Mg1 140.06(13) . . ?
N5 Si2 C66 114.84(16) . . ?
N5 Si2 C65 112.80(16) . . ?
C66 Si2 C65 105.99(19) . . ?
N5 Si2 C67 111.93(15) . . ?
C66 Si2 C67 103.3(2) . . ?
C65 Si2 C67 107.24(19) . . ?
N5 Si2 Mg1 33.33(9) . . ?
C66 Si2 Mg1 127.35(13) . . ?
C65 Si2 Mg1 123.92(13) . . ?
C67 Si2 Mg1 78.65(12) . . ?
N6 Si3 C69 112.74(16) . . ?
N6 Si3 C68 111.12(15) . . ?
C69 Si3 C68 108.88(19) . . ?
N6 Si3 C70 116.42(18) . . ?
C69 Si3 C70 103.2(2) . . ?
C68 Si3 C70 103.70(19) . . ?
N6 Si3 Mg2 32.26(9) . . ?
C69 Si3 Mg2 112.45(15) . . ?
C68 Si3 Mg2 81.82(12) . . ?
C70 Si3 Mg2 139.96(16) . . ?
N6 Si4 C73 111.79(16) . . ?
N6 Si4 C71 113.3(2) . . ?
C73 Si4 C71 106.2(2) . . ?
N6 Si4 C72 114.2(2) . . ?
C73 Si4 C72 104.9(3) . . ?
C71 Si4 C72 105.8(3) . . ?
N6 Si4 Mg2 34.26(9) . . ?
C73 Si4 Mg2 77.53(13) . . ?
C71 Si4 Mg2 126.1(2) . . ?
C72 Si4 Mg2 125.6(2) . . ?
C26 N1 C30 115.2(3) . . ?
C26 N1 Mg1 120.3(2) . . ?
C30 N1 Mg1 123.4(2) . . ?
C25 N2 C38 116.1(3) . . ?
C25 N2 Mg1 120.1(2) . . ?
C38 N2 Mg1 122.42(19) . . ?
C28 N3 C46 119.3(3) . . ?
C28 N3 Mg2 123.4(2) . . ?
C46 N3 Mg2 116.92(19) . . ?
C29 N4 C54 113.8(3) . . ?
C29 N4 Mg2 119.6(2) . . ?
C54 N4 Mg2 120.2(2) . . ?
Si1 N5 Si2 123.08(16) . . ?
Si1 N5 Mg1 118.17(15) . . ?
Si2 N5 Mg1 118.57(15) . . ?
Si3 N6 Si4 121.87(15) . . ?
Si3 N6 Mg2 120.81(15) . . ?
Si4 N6 Mg2 117.16(14) . . ?
C13 O1 C1 117.0(2) . . ?
C77 O2 C74 110.3(3) . . ?
C77 O2 Mg1 123.8(2) . . ?
C74 O2 Mg1 125.5(2) . . ?
C81 O3 C78 106.5(3) . . ?
C81 O3 Mg2 127.1(2) . . ?
C78 O3 Mg2 122.2(2) . . ?
C6 C1 O1 121.3(3) . . ?
C6 C1 C2 121.4(3) . . ?
O1 C1 C2 117.3(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C24 118.2(3) . . ?
C1 C2 C24 124.5(3) . . ?
C4 C3 C2 123.5(3) . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C14 121.4(3) . . ?
C5 C4 C14 121.7(3) . . ?
C4 C5 C6 122.5(3) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 123.3(3) . . ?
C1 C6 C7 118.1(3) . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 C19 112.4(3) . . ?
C8 C7 C19 112.3(3) . . ?
C6 C7 C18 107.0(3) . . ?
C8 C7 C18 108.0(3) . . ?
C19 C7 C18 109.0(3) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 119.4(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 C20 123.2(3) . . ?
C11 C10 C20 120.4(3) . . ?
C12 C11 C10 123.9(3) . . ?
C11 C12 C13 116.8(3) . . ?
C11 C12 C27 116.6(3) . . ?
C13 C12 C27 126.6(3) . . ?
O1 C13 C8 120.6(3) . . ?
O1 C13 C12 117.8(3) . . ?
C8 C13 C12 121.6(3) . . ?
C16B C14 C15A 124.3(6) . . ?
C16B C14 C17A 77.5(6) . . ?
C15A C14 C17A 110.1(5) . . ?
C16B C14 C17B 109.5(7) . . ?
C15A C14 C17B 80.7(6) . . ?
C17A C14 C17B 34.8(5) . . ?
C16B C14 C4 114.9(5) . . ?
C15A C14 C4 113.8(4) . . ?
C17A C14 C4 109.0(4) . . ?
C17B C14 C4 106.2(5) . . ?
C16B C14 C15B 111.4(6) . . ?
C15A C14 C15B 24.6(4) . . ?
C17A C14 C15B 131.3(6) . . ?
C17B C14 C15B 105.0(7) . . ?
C4 C14 C15B 109.2(5) . . ?
C16B C14 C16A 29.0(5) . . ?
C15A C14 C16A 108.5(5) . . ?
C17A C14 C16A 106.0(5) . . ?
C17B C14 C16A 135.1(6) . . ?
C4 C14 C16A 109.2(3) . . ?
C15B C14 C16A 88.6(5) . . ?
C23 C20 C21 109.3(4) . . ?
C23 C20 C10 110.5(3) . . ?
C21 C20 C10 112.2(3) . . ?
C23 C20 C22 108.6(4) . . ?
C21 C20 C22 107.4(4) . . ?
C10 C20 C22 108.7(3) . . ?
C25 C24 C26 125.6(3) . . ?
C25 C24 C2 117.4(3) . . ?
C26 C24 C2 116.4(3) . . ?
N2 C25 C24 127.3(3) . . ?
N1 C26 C24 127.6(3) . . ?
C29 C27 C28 124.8(3) . . ?
C29 C27 C12 116.0(3) . . ?
C28 C27 C12 118.0(3) . . ?
N3 C28 C27 126.3(3) . . ?
N4 C29 C27 129.0(3) . . ?
C35 C30 C31 120.9(3) . . ?
C35 C30 N1 117.2(3) . . ?
C31 C30 N1 121.9(3) . . ?
C30 C31 C32 118.3(3) . . ?
C30 C31 C36 120.3(3) . . ?
C32 C31 C36 121.4(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C37 119.1(4) . . ?
C31 C32 C37 121.5(4) . . ?
C34 C33 C32 121.9(4) . . ?
C33 C34 C35 119.4(4) . . ?
C34 C35 C30 120.2(4) . . ?
C39 C38 C43 120.3(3) . . ?
C39 C38 N2 119.6(3) . . ?
C43 C38 N2 120.0(3) . . ?
C38 C39 C40 119.2(3) . . ?
C38 C39 C44 121.0(3) . . ?
C40 C39 C44 119.7(3) . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 C45 120.6(4) . . ?
C39 C40 C45 120.4(4) . . ?
C40 C41 C42 122.3(4) . . ?
C41 C42 C43 119.8(4) . . ?
C42 C43 C38 119.4(4) . . ?
C47 C46 C51 120.0(3) . . ?
C47 C46 N3 123.9(3) . . ?
C51 C46 N3 115.9(3) . . ?
C46 C47 C48 119.1(3) . . ?
C46 C47 C52 122.0(3) . . ?
C48 C47 C52 118.9(3) . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 C53 119.7(3) . . ?
C47 C48 C53 120.9(3) . . ?
C50 C49 C48 120.8(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C46 120.3(3) . . ?
C55 C54 C59 120.3(4) . . ?
C55 C54 N4 121.4(4) . . ?
C59 C54 N4 118.2(4) . . ?
C54 C55 C56 120.8(5) . . ?
C54 C55 C60 120.5(4) . . ?
C56 C55 C60 118.7(5) . . ?
C57 C56 C55 115.9(5) . . ?
C57 C56 C61 121.9(6) . . ?
C55 C56 C61 122.1(7) . . ?
C58 C57 C56 124.8(6) . . ?
C57 C58 C59 120.1(6) . . ?
C58 C59 C54 117.9(5) . . ?
C75A C74 O2 106.7(4) . . ?
C75A C74 C75B 43.3(8) . . ?
O2 C74 C75B 100.6(7) . . ?
C74 C75A C76 101.7(4) . . ?
C76 C75B C74 107.1(8) . . ?
C75B C76 C77 104.4(7) . . ?
C75B C76 C75A 42.4(8) . . ?
C77 C76 C75A 102.9(4) . . ?
O2 C77 C76 104.2(4) . . ?
O3 C78 C79 104.1(3) . . ?
C80 C79 C78 102.2(4) . . ?
C81 C80 C79 106.9(4) . . ?
O3 C81 C80 106.0(3) . . ?
C87 C82 C83 120.8(6) . . ?
C82 C83 C84 120.6(5) . . ?
C85 C84 C83 119.0(6) . . ?
C84 C85 C86 116.8(6) . . ?
C87 C86 C85 120.5(6) . . ?
C82 C87 C86 122.2(7) . . ?
C89 C88 C93 120.5(6) . . ?
C88 C89 C90 119.8(6) . . ?
C91 C90 C89 120.3(6) . . ?
C90 C91 C92 118.9(6) . . ?
C93 C92 C91 119.1(6) . . ?
C88 C93 C92 121.3(6) . . ?
C95 C94 C96 120.2(6) . . ?
C94 C95 C96 121.5(6) . 3_657 ?
C95 C96 C94 118.3(6) 3_657 . ?
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 N5 1.992(3) . ?
Mg1 N2 2.071(3) . ?
Mg1 O2 2.072(2) . ?
Mg1 N1 2.081(3) . ?
Mg1 Si1 3.1757(14) . ?
Mg1 Si2 3.1846(14) . ?
Mg2 N6 2.011(3) . ?
Mg2 O3 2.058(2) . ?
Mg2 N4 2.072(3) . ?
Mg2 N3 2.086(3) . ?
Mg2 Si4 3.1783(14) . ?
Mg2 Si3 3.2357(14) . ?
Si1 N5 1.705(3) . ?
Si1 C63 1.875(4) . ?
Si1 C62 1.876(4) . ?
Si1 C64 1.878(4) . ?
Si2 N5 1.708(3) . ?
Si2 C66 1.871(4) . ?
Si2 C65 1.879(4) . ?
Si2 C67 1.879(4) . ?
Si3 N6 1.706(3) . ?
Si3 C69 1.876(4) . ?
Si3 C68 1.876(4) . ?
Si3 C70 1.882(4) . ?
Si4 N6 1.709(3) . ?
Si4 C73 1.848(4) . ?
Si4 C71 1.859(5) . ?
Si4 C72 1.879(5) . ?
N1 C26 1.327(4) . ?
N1 C30 1.438(4) . ?
N2 C25 1.324(4) . ?
N2 C38 1.439(4) . ?
N3 C28 1.319(4) . ?
N3 C46 1.444(4) . ?
N4 C29 1.328(4) . ?
N4 C54 1.456(5) . ?
O1 C13 1.397(3) . ?
O1 C1 1.397(3) . ?
O2 C77 1.441(5) . ?
O2 C74 1.466(4) . ?
O3 C81 1.456(4) . ?
O3 C78 1.458(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.400(4) . ?
C2 C24 1.492(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.390(5) . ?
C4 C14 1.542(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.522(4) . ?
C7 C8 1.523(4) . ?
C7 C19 1.532(5) . ?
C7 C18 1.542(5) . ?
C8 C9 1.390(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.400(4) . ?
C10 C20 1.533(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.405(4) . ?
C12 C27 1.507(4) . ?
C14 C16B 1.492(8) . ?
C14 C15A 1.499(6) . ?
C14 C17A 1.527(7) . ?
C14 C17B 1.540(8) . ?
C14 C15B 1.571(7) . ?
C14 C16A 1.577(6) . ?
C20 C23 1.512(6) . ?
C20 C21 1.523(6) . ?
C20 C22 1.540(6) . ?
C24 C25 1.401(4) . ?
C24 C26 1.401(4) . ?
C27 C29 1.403(4) . ?
C27 C28 1.406(4) . ?
C30 C35 1.394(5) . ?
C30 C31 1.402(5) . ?
C31 C32 1.410(5) . ?
C31 C36 1.505(5) . ?
C32 C33 1.389(6) . ?
C32 C37 1.518(6) . ?
C33 C34 1.375(6) . ?
C34 C35 1.378(5) . ?
C38 C39 1.398(5) . ?
C38 C43 1.402(5) . ?
C39 C40 1.415(5) . ?
C39 C44 1.489(5) . ?
C40 C41 1.368(5) . ?
C40 C45 1.505(5) . ?
C41 C42 1.375(6) . ?
C42 C43 1.389(5) . ?
C46 C47 1.397(4) . ?
C46 C51 1.415(4) . ?
C47 C48 1.416(5) . ?
C47 C52 1.499(4) . ?
C48 C49 1.400(5) . ?
C48 C53 1.497(5) . ?
C49 C50 1.383(5) . ?
C50 C51 1.369(5) . ?
C54 C55 1.369(6) . ?
C54 C59 1.436(6) . ?
C55 C56 1.443(7) . ?
C55 C60 1.451(6) . ?
C56 C57 1.390(9) . ?
C56 C61 1.461(8) . ?
C57 C58 1.330(8) . ?
C58 C59 1.410(6) . ?
C74 C75A 1.436(6) . ?
C74 C75B 1.499(9) . ?
C75A C76 1.567(6) . ?
C75B C76 1.399(9) . ?
C76 C77 1.534(6) . ?
C78 C79 1.496(5) . ?
C79 C80 1.493(6) . ?
C80 C81 1.492(6) . ?
C82 C87 1.274(8) . ?
C82 C83 1.343(7) . ?
C83 C84 1.372(7) . ?
C84 C85 1.369(9) . ?
C85 C86 1.404(10) . ?
C86 C87 1.325(9) . ?
C88 C89 1.331(8) . ?
C88 C93 1.340(8) . ?
C89 C90 1.379(8) . ?
C90 C91 1.363(8) . ?
C91 C92 1.376(8) . ?
C92 C93 1.363(8) . ?
C94 C95 1.316(9) . ?
C94 C96 1.362(10) . ?
C95 C96 1.343(10) 3_657 ?
C96 C95 1.343(10) 3_657 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127345
