#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313020.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_4313020
loop_
_publ_author_name
'Dmitry V. Yandulov'
'Richard R. Schrock'
'Arnold L. Rheingold'
'Christopher Ceccarelli'
'William M. Davis'
_publ_section_title
;
 Synthesis and Reactions of Molybdenum Triamidoamine Complexes Containing
 Hexaisopropylterphenyl Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              796
_journal_page_last               813
_journal_paper_doi               10.1021/ic020505l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C144 H235 Mg0.5 Mo N6 O15.5'
_chemical_formula_weight         2406.48
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'molecular replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.707(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.611(4)
_cell_length_b                   20.8182(15)
_cell_length_c                   39.304(3)
_cell_measurement_temperature    100(2)
_cell_volume                     32673(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33807
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         33807
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.3168
_reflns_number_gt                20950
_reflns_number_total             33807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_1.cif
_cod_data_source_block           {Mg(DME)3}0.5[MoN2]x7.5DMEx0.5H2O
_cod_original_formula_sum        'C144 H235 Mg0.50 Mo N6 O15.50'
_cod_database_code               4313020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.081042(8) 0.553593(17) 0.607772(9) 0.03526(11) Uani 1 1 d . . .
N1 N 0.07203(8) 0.64692(16) 0.59033(10) 0.0395(8) Uani 1 1 d . . .
N2 N 0.07669(9) 0.52813(19) 0.65543(9) 0.0437(8) Uani 1 1 d . . .
N3 N 0.06976(8) 0.48521(15) 0.56767(9) 0.0329(7) Uani 1 1 d . . .
N4 N 0.02586(8) 0.55430(15) 0.58755(9) 0.0349(7) Uani 1 1 d . . .
N5 N 0.12878(9) 0.55418(17) 0.62500(10) 0.0423(8) Uani 1 1 d . . .
N6 N 0.15746(10) 0.5551(2) 0.63508(13) 0.0601(11) Uani 1 1 d . . .
C1 C 0.03655(10) 0.6677(2) 0.57964(13) 0.0452(10) Uani 1 1 d . . .
H1A H 0.0309 0.7023 0.5609 0.054 Uiso 1 1 calc R . .
H1B H 0.0337 0.6846 0.6017 0.054 Uiso 1 1 calc R . .
C2 C 0.01356(10) 0.6117(2) 0.56403(12) 0.0406(9) Uani 1 1 d . . .
H2A H -0.0091 0.6227 0.5623 0.049 Uiso 1 1 calc R . .
H2B H 0.0119 0.6023 0.5386 0.049 Uiso 1 1 calc R . .
C3 C 0.01830(10) 0.5573(2) 0.62118(11) 0.0410(9) Uani 1 1 d . . .
H3A H -0.0050 0.5430 0.6149 0.049 Uiso 1 1 calc R . .
H3B H 0.0204 0.6021 0.6302 0.049 Uiso 1 1 calc R . .
C4 C 0.04200(10) 0.5152(2) 0.65102(12) 0.0459(10) Uani 1 1 d . . .
H4A H 0.0399 0.5236 0.6748 0.055 Uiso 1 1 calc R . .
H4B H 0.0364 0.4695 0.6444 0.055 Uiso 1 1 calc R . .
C5 C 0.01330(9) 0.49442(19) 0.56629(11) 0.0349(8) Uani 1 1 d . . .
H5A H -0.0105 0.4996 0.5493 0.042 Uiso 1 1 calc R . .
H5B H 0.0150 0.4586 0.5835 0.042 Uiso 1 1 calc R . .
C6 C 0.03382(10) 0.4794(2) 0.54419(11) 0.0369(9) Uani 1 1 d . . .
H6A H 0.0288 0.4352 0.5342 0.044 Uiso 1 1 calc R . .
H6B H 0.0277 0.5094 0.5229 0.044 Uiso 1 1 calc R . .
C11 C 0.09377(11) 0.6964(2) 0.59189(12) 0.0420(9) Uani 1 1 d . . .
C12 C 0.12399(10) 0.6842(2) 0.58847(11) 0.0388(9) Uani 1 1 d . . .
H12A H 0.1295 0.6411 0.5853 0.047 Uiso 1 1 calc R . .
C13 C 0.14598(11) 0.7323(2) 0.58953(11) 0.0403(9) Uani 1 1 d . . .
C14 C 0.13740(11) 0.7963(2) 0.59266(12) 0.0426(10) Uani 1 1 d . . .
H14A H 0.1520 0.8300 0.5925 0.051 Uiso 1 1 calc R . .
C15 C 0.10779(11) 0.8107(2) 0.59605(12) 0.0428(10) Uani 1 1 d . . .
C16 C 0.08630(12) 0.7619(2) 0.59548(13) 0.0446(10) Uani 1 1 d . . .
H16A H 0.0659 0.7723 0.5975 0.054 Uiso 1 1 calc R . .
C17 C 0.17826(10) 0.71933(19) 0.58569(12) 0.0382(9) Uani 1 1 d . . .
C18 C 0.20852(11) 0.71815(19) 0.61744(12) 0.0402(9) Uani 1 1 d . . .
C19 C 0.23841(12) 0.7135(2) 0.61313(14) 0.0472(10) Uani 1 1 d . . .
H19A H 0.2588 0.7138 0.6347 0.057 Uiso 1 1 calc R . .
C20 C 0.23976(11) 0.7083(2) 0.57882(14) 0.0479(11) Uani 1 1 d . . .
C21 C 0.20979(12) 0.7064(2) 0.54765(14) 0.0500(11) Uani 1 1 d . . .
H21A H 0.2103 0.7018 0.5238 0.060 Uiso 1 1 calc R . .
C22 C 0.17866(11) 0.7110(2) 0.55047(13) 0.0469(10) Uani 1 1 d . . .
C23 C 0.20873(12) 0.7201(2) 0.65667(13) 0.0477(10) Uani 1 1 d . . .
H23A H 0.1849 0.7221 0.6536 0.057 Uiso 1 1 calc R . .
C24 C 0.2260(2) 0.7786(3) 0.67816(18) 0.088(2) Uani 1 1 d . . .
H24A H 0.2158 0.8172 0.6638 0.132 Uiso 1 1 calc R . .
H24B H 0.2498 0.7772 0.6828 0.132 Uiso 1 1 calc R . .
H24C H 0.2236 0.7797 0.7019 0.132 Uiso 1 1 calc R . .
C25 C 0.22347(17) 0.6594(3) 0.67781(16) 0.0693(15) Uani 1 1 d . . .
H25A H 0.2116 0.6221 0.6632 0.104 Uiso 1 1 calc R . .
H25B H 0.2212 0.6598 0.7016 0.104 Uiso 1 1 calc R . .
H25C H 0.2472 0.6567 0.6824 0.104 Uiso 1 1 calc R . .
C26 C 0.27339(14) 0.7048(3) 0.57519(18) 0.0629(14) Uani 1 1 d . . .
H26A H 0.2906 0.6995 0.6011 0.076 Uiso 1 1 calc R . .
C27 C 0.28141(16) 0.7681(4) 0.5618(2) 0.095(2) Uani 1 1 d . . .
H27A H 0.2783 0.8032 0.5767 0.142 Uiso 1 1 calc R . .
H27B H 0.2665 0.7744 0.5356 0.142 Uiso 1 1 calc R . .
H27C H 0.3047 0.7677 0.5643 0.142 Uiso 1 1 calc R . .
C28 C 0.2765(2) 0.6482(4) 0.5551(3) 0.141(4) Uani 1 1 d . . .
H28A H 0.2983 0.6487 0.5533 0.211 Uiso 1 1 calc R . .
H28B H 0.2586 0.6484 0.5300 0.211 Uiso 1 1 calc R . .
H28C H 0.2746 0.6095 0.5683 0.211 Uiso 1 1 calc R . .
C29 C 0.14655(13) 0.7051(3) 0.51548(14) 0.0634(14) Uani 1 1 d . . .
H29A H 0.1273 0.7063 0.5232 0.076 Uiso 1 1 calc R . .
C30 C 0.1456(2) 0.6419(5) 0.4972(3) 0.143(4) Uani 1 1 d . . .
H30A H 0.1483 0.6072 0.5150 0.214 Uiso 1 1 calc R . .
H30B H 0.1638 0.6398 0.4886 0.214 Uiso 1 1 calc R . .
H30C H 0.1241 0.6370 0.4759 0.214 Uiso 1 1 calc R . .
C31 C 0.1420(2) 0.7605(5) 0.4886(2) 0.131(4) Uani 1 1 d . . .
H31A H 0.1209 0.7551 0.4668 0.196 Uiso 1 1 calc R . .
H31B H 0.1607 0.7608 0.4807 0.196 Uiso 1 1 calc R . .
H31C H 0.1416 0.8012 0.5009 0.196 Uiso 1 1 calc R . .
C32 C 0.09843(12) 0.8798(2) 0.59835(14) 0.0474(11) Uani 1 1 d . . .
C33 C 0.07631(14) 0.9105(2) 0.56690(15) 0.0589(13) Uani 1 1 d . . .
C34 C 0.06739(17) 0.9744(3) 0.56953(18) 0.0763(17) Uani 1 1 d . . .
H34A H 0.0518 0.9953 0.5480 0.092 Uiso 1 1 calc R . .
C35 C 0.08066(18) 1.0079(3) 0.60268(18) 0.0803(19) Uani 1 1 d D A .
C36 C 0.10165(17) 0.9755(3) 0.63350(17) 0.0728(16) Uani 1 1 d . . .
H36A H 0.1100 0.9971 0.6568 0.087 Uiso 1 1 calc R . .
C37 C 0.11135(13) 0.9112(2) 0.63208(14) 0.0532(12) Uani 1 1 d . . .
C38 C 0.06157(15) 0.8764(3) 0.52900(16) 0.0676(15) Uani 1 1 d . . .
H38A H 0.0647 0.8293 0.5342 0.081 Uiso 1 1 calc R . .
C39 C 0.02445(16) 0.8869(3) 0.5077(2) 0.089(2) Uani 1 1 d . . .
H39A H 0.0167 0.8629 0.4843 0.133 Uiso 1 1 calc R . .
H39B H 0.0201 0.9328 0.5023 0.133 Uiso 1 1 calc R . .
H39C H 0.0125 0.8720 0.5226 0.133 Uiso 1 1 calc R . .
C40 C 0.0809(2) 0.8929(6) 0.5068(2) 0.143(4) Uani 1 1 d . . .
H40A H 0.0716 0.8697 0.4831 0.215 Uiso 1 1 calc R . .
H40B H 0.1043 0.8806 0.5205 0.215 Uiso 1 1 calc R . .
H40C H 0.0794 0.9392 0.5020 0.215 Uiso 1 1 calc R . .
C41 C 0.0700(3) 1.0768(3) 0.6043(2) 0.128(4) Uani 1 1 d D . .
C42 C 0.07141(18) 1.1189(3) 0.5748(2) 0.097(2) Uani 1 1 d D A .
H42A H 0.0941 1.1181 0.5753 0.145 Uiso 1 1 calc R . .
H42B H 0.0657 1.1629 0.5789 0.145 Uiso 1 1 calc R . .
H42C H 0.0554 1.1036 0.5505 0.145 Uiso 1 1 calc R . .
C43 C 0.0351(4) 1.0786(6) 0.6056(6) 0.111(6) Uani 0.50 1 d PD A 1
H43A H 0.0287 1.1232 0.6072 0.167 Uiso 0.50 1 calc PR A 1
H43B H 0.0358 1.0547 0.6274 0.167 Uiso 0.50 1 calc PR A 1
H43C H 0.0186 1.0588 0.5830 0.167 Uiso 0.50 1 calc PR A 1
C43A C 0.0703(4) 1.1012(6) 0.6366(4) 0.093(4) Uani 0.50 1 d PD A 2
H43D H 0.0931 1.1143 0.6527 0.139 Uiso 0.50 1 calc PR A 2
H43E H 0.0625 1.0683 0.6491 0.139 Uiso 0.50 1 calc PR A 2
H43F H 0.0554 1.1386 0.6311 0.139 Uiso 0.50 1 calc PR A 2
C44 C 0.13490(16) 0.8788(3) 0.66822(15) 0.0670(15) Uani 1 1 d . . .
H44A H 0.1388 0.8337 0.6622 0.080 Uiso 1 1 calc R . .
C45 C 0.1689(2) 0.9121(4) 0.6860(3) 0.126(3) Uani 1 1 d . . .
H45A H 0.1830 0.8891 0.7086 0.189 Uiso 1 1 calc R . .
H45B H 0.1657 0.9565 0.6922 0.189 Uiso 1 1 calc R . .
H45C H 0.1797 0.9121 0.6684 0.189 Uiso 1 1 calc R . .
C46 C 0.1201(3) 0.8761(4) 0.6969(2) 0.130(4) Uani 1 1 d . . .
H46A H 0.1359 0.8547 0.7193 0.196 Uiso 1 1 calc R . .
H46B H 0.0990 0.8520 0.6869 0.196 Uiso 1 1 calc R . .
H46C H 0.1158 0.9198 0.7031 0.196 Uiso 1 1 calc R . .
C51 C 0.10122(11) 0.5081(3) 0.69004(12) 0.0504(11) Uani 1 1 d U . .
C52 C 0.09483(14) 0.4655(3) 0.71270(14) 0.0669(15) Uani 1 1 d U . .
H52A H 0.0731 0.4473 0.7051 0.080 Uiso 1 1 calc R . .
C53 C 0.11996(17) 0.4481(4) 0.74730(16) 0.0847(19) Uani 1 1 d U . .
C54 C 0.15094(15) 0.4754(4) 0.75837(15) 0.0791(17) Uani 1 1 d U . .
H54A H 0.1678 0.4638 0.7818 0.095 Uiso 1 1 calc R . .
C55 C 0.15837(13) 0.5192(3) 0.73665(14) 0.0650(14) Uani 1 1 d U . .
C56 C 0.13360(12) 0.5352(3) 0.70314(13) 0.0547(12) Uani 1 1 d U . .
H56A H 0.1384 0.5659 0.6880 0.066 Uiso 1 1 calc R . .
C57 C 0.11137(17) 0.4035(5) 0.77176(17) 0.101(2) Uani 1 1 d U . .
C58 C 0.0944(2) 0.4299(5) 0.79389(18) 0.102(2) Uani 1 1 d U . .
C59 C 0.0886(3) 0.3853(6) 0.8173(2) 0.133(3) Uani 1 1 d U . .
H59A H 0.0788 0.4008 0.8334 0.159 Uiso 1 1 calc R . .
C60 C 0.0960(2) 0.3208(6) 0.8190(2) 0.127(3) Uani 1 1 d U . .
C61 C 0.1138(2) 0.2962(6) 0.7972(3) 0.144(4) Uani 1 1 d U . .
H61A H 0.1356 0.2792 0.8149 0.173 Uiso 1 1 calc R . .
H61B H 0.1009 0.2593 0.7825 0.173 Uiso 1 1 calc R . .
C62 C 0.12005(19) 0.3377(5) 0.7730(2) 0.122(3) Uani 1 1 d U . .
C63 C 0.0866(2) 0.5005(5) 0.7940(2) 0.104(2) Uani 1 1 d U . .
H63A H 0.0883 0.5201 0.7716 0.125 Uiso 1 1 calc R . .
C64 C 0.1099(3) 0.5358(6) 0.8269(3) 0.148(4) Uani 1 1 d U . .
H64A H 0.1329 0.5302 0.8290 0.222 Uiso 1 1 calc R . .
H64B H 0.1081 0.5191 0.8493 0.222 Uiso 1 1 calc R . .
H64C H 0.1042 0.5816 0.8242 0.222 Uiso 1 1 calc R . .
C65 C 0.0498(3) 0.5099(6) 0.7901(3) 0.147(4) Uani 1 1 d U . .
H65A H 0.0345 0.4868 0.7681 0.220 Uiso 1 1 calc R . .
H65B H 0.0442 0.5557 0.7875 0.220 Uiso 1 1 calc R . .
H65C H 0.0476 0.4930 0.8123 0.220 Uiso 1 1 calc R . .
C66 C 0.0907(3) 0.2784(7) 0.8460(3) 0.178(5) Uani 1 1 d U . .
H66A H 0.0717 0.2970 0.8509 0.214 Uiso 1 1 calc R . .
C67 C 0.0799(4) 0.2114(8) 0.8302(3) 0.250(9) Uani 1 1 d U . .
H67A H 0.0599 0.2146 0.8070 0.376 Uiso 1 1 calc R . .
H67B H 0.0749 0.1855 0.8481 0.376 Uiso 1 1 calc R . .
H67C H 0.0980 0.1911 0.8254 0.376 Uiso 1 1 calc R . .
C68 C 0.1192(4) 0.2722(9) 0.8824(3) 0.240(8) Uani 1 1 d U . .
H68A H 0.1128 0.2445 0.8986 0.360 Uiso 1 1 calc R . .
H68B H 0.1254 0.3147 0.8937 0.360 Uiso 1 1 calc R . .
H68C H 0.1383 0.2532 0.8789 0.360 Uiso 1 1 calc R . .
C69 C 0.1382(3) 0.3105(6) 0.7496(4) 0.155(4) Uani 1 1 d U . .
H69A H 0.1418 0.3459 0.7343 0.186 Uiso 1 1 calc R . .
C70 C 0.1171(3) 0.2567(6) 0.7235(4) 0.170(4) Uani 1 1 d U . .
H70A H 0.0953 0.2740 0.7071 0.255 Uiso 1 1 calc R . .
H70B H 0.1140 0.2217 0.7385 0.255 Uiso 1 1 calc R . .
H70C H 0.1288 0.2404 0.7086 0.255 Uiso 1 1 calc R . .
C71 C 0.1717(3) 0.2792(6) 0.7725(5) 0.210(6) Uani 1 1 d U . .
H71A H 0.1811 0.2609 0.7558 0.315 Uiso 1 1 calc R . .
H71B H 0.1684 0.2450 0.7878 0.315 Uiso 1 1 calc R . .
H71C H 0.1871 0.3115 0.7885 0.315 Uiso 1 1 calc R . .
C72 C 0.19296(14) 0.5483(3) 0.74978(15) 0.0695(15) Uani 1 1 d U . .
C73 C 0.21799(12) 0.5148(2) 0.74624(12) 0.0506(11) Uani 1 1 d U . .
C74 C 0.25006(15) 0.5400(3) 0.75990(15) 0.0710(16) Uani 1 1 d U . .
H74A H 0.2672 0.5146 0.7576 0.085 Uiso 1 1 calc R . .
C75 C 0.25891(17) 0.5987(3) 0.7764(2) 0.101(2) Uani 1 1 d DU . .
C76 C 0.23428(19) 0.6312(4) 0.77857(19) 0.0883(19) Uani 1 1 d U . .
H76A H 0.2393 0.6719 0.7904 0.106 Uiso 1 1 calc R . .
C77 C 0.20115(17) 0.6110(3) 0.76484(16) 0.0760(15) Uani 1 1 d U . .
C78 C 0.21171(11) 0.4519(2) 0.72457(12) 0.0473(10) Uani 1 1 d U . .
H78A H 0.1873 0.4419 0.7153 0.057 Uiso 1 1 calc R . .
C79 C 0.22057(17) 0.4584(3) 0.69123(17) 0.0778(18) Uani 1 1 d U . .
H79A H 0.2077 0.4937 0.6755 0.117 Uiso 1 1 calc R . .
H79B H 0.2152 0.4183 0.6770 0.117 Uiso 1 1 calc R . .
H79C H 0.2446 0.4673 0.6997 0.117 Uiso 1 1 calc R . .
C80 C 0.23116(18) 0.3963(2) 0.74948(16) 0.0747(17) Uani 1 1 d U . .
H80A H 0.2247 0.3921 0.7705 0.112 Uiso 1 1 calc R . .
H80B H 0.2552 0.4050 0.7587 0.112 Uiso 1 1 calc R . .
H80C H 0.2260 0.3564 0.7351 0.112 Uiso 1 1 calc R . .
C81 C 0.2955(2) 0.6232(4) 0.7916(3) 0.124(3) Uani 1 1 d DU . .
H81A H 0.2955 0.6707 0.7952 0.149 Uiso 1 1 calc R . .
C82 C 0.31652(18) 0.5952(5) 0.8248(3) 0.132(3) Uani 1 1 d DU . .
H82A H 0.3079 0.6038 0.8439 0.198 Uiso 1 1 calc R . .
H82B H 0.3391 0.6134 0.8327 0.198 Uiso 1 1 calc R . .
H82C H 0.3174 0.5487 0.8214 0.198 Uiso 1 1 calc R . .
C83 C 0.3123(3) 0.6086(9) 0.7641(4) 0.239(9) Uani 1 1 d DU . .
H83A H 0.3354 0.6245 0.7745 0.359 Uiso 1 1 calc R . .
H83B H 0.2997 0.6300 0.7403 0.359 Uiso 1 1 calc R . .
H83C H 0.3123 0.5622 0.7601 0.359 Uiso 1 1 calc R . .
C84 C 0.17429(19) 0.6539(3) 0.76780(18) 0.0806(17) Uani 1 1 d U . .
H84A H 0.1525 0.6329 0.7521 0.097 Uiso 1 1 calc R . .
C85 C 0.1729(2) 0.7205(3) 0.7509(2) 0.102(2) Uani 1 1 d U . .
H85A H 0.1720 0.7160 0.7257 0.153 Uiso 1 1 calc R . .
H85B H 0.1929 0.7449 0.7662 0.153 Uiso 1 1 calc R . .
H85C H 0.1529 0.7432 0.7499 0.153 Uiso 1 1 calc R . .
C86 C 0.1739(3) 0.6614(3) 0.8068(2) 0.121(3) Uani 1 1 d U . .
H86A H 0.1747 0.6188 0.8179 0.181 Uiso 1 1 calc R . .
H86B H 0.1533 0.6834 0.8046 0.181 Uiso 1 1 calc R . .
H86C H 0.1933 0.6866 0.8228 0.181 Uiso 1 1 calc R . .
C91 C 0.09006(10) 0.45242(18) 0.55361(11) 0.0339(8) Uani 1 1 d . . .
C92 C 0.07861(10) 0.43116(18) 0.51699(11) 0.0329(8) Uani 1 1 d . . .
H92A H 0.0561 0.4399 0.5007 0.040 Uiso 1 1 calc R . .
C93 C 0.09899(10) 0.39745(19) 0.50331(11) 0.0356(8) Uani 1 1 d . . .
C94 C 0.13196(10) 0.38483(19) 0.52669(11) 0.0350(8) Uani 1 1 d . . .
H94A H 0.1462 0.3628 0.5175 0.042 Uiso 1 1 calc R . .
C95 C 0.14434(10) 0.40474(19) 0.56407(11) 0.0350(8) Uani 1 1 d . . .
C96 C 0.12358(10) 0.43729(18) 0.57730(11) 0.0344(8) Uani 1 1 d . . .
H96A H 0.1320 0.4496 0.6027 0.041 Uiso 1 1 calc R . .
C97 C 0.08499(9) 0.37322(19) 0.46408(11) 0.0347(8) Uani 1 1 d . . .
C98 C 0.07387(10) 0.30967(19) 0.45653(12) 0.0387(9) Uani 1 1 d . . .
C99 C 0.06218(11) 0.2875(2) 0.42010(13) 0.0447(10) Uani 1 1 d . . .
H99A H 0.0550 0.2441 0.4152 0.054 Uiso 1 1 calc R . .
C100 C 0.06064(11) 0.3261(2) 0.39074(12) 0.0417(9) Uani 1 1 d . . .
C101 C 0.07117(10) 0.3889(2) 0.39871(11) 0.0386(9) Uani 1 1 d . . .
H10A H 0.0702 0.4163 0.3790 0.046 Uiso 1 1 calc R . .
C102 C 0.08322(10) 0.4137(2) 0.43485(11) 0.0372(9) Uani 1 1 d . . .
C103 C 0.07488(11) 0.2642(2) 0.48758(12) 0.0420(9) Uani 1 1 d . . .
H10B H 0.0836 0.2896 0.5112 0.050 Uiso 1 1 calc R . .
C104 C 0.09890(16) 0.2095(3) 0.49277(18) 0.0741(17) Uani 1 1 d . . .
H10C H 0.1210 0.2266 0.4966 0.111 Uiso 1 1 calc R . .
H10D H 0.0907 0.1821 0.4706 0.111 Uiso 1 1 calc R . .
H10E H 0.1007 0.1841 0.5145 0.111 Uiso 1 1 calc R . .
C105 C 0.04061(13) 0.2406(3) 0.48202(18) 0.0719(17) Uani 1 1 d . . .
H10F H 0.0258 0.2774 0.4793 0.108 Uiso 1 1 calc R . .
H10G H 0.0422 0.2150 0.5036 0.108 Uiso 1 1 calc R . .
H10H H 0.0315 0.2140 0.4596 0.108 Uiso 1 1 calc R . .
C106 C 0.04848(13) 0.3014(2) 0.35101(13) 0.0510(11) Uani 1 1 d . . .
H10I H 0.0641 0.3200 0.3406 0.061 Uiso 1 1 calc R . .
C107 C 0.05040(16) 0.2295(3) 0.34750(17) 0.0711(15) Uani 1 1 d . . .
H10J H 0.0730 0.2146 0.3634 0.107 Uiso 1 1 calc R . .
H10K H 0.0454 0.2183 0.3216 0.107 Uiso 1 1 calc R . .
H10L H 0.0341 0.2088 0.3552 0.107 Uiso 1 1 calc R . .
C108 C 0.01437(15) 0.3275(3) 0.32738(15) 0.0786(18) Uani 1 1 d . . .
H10M H 0.0143 0.3742 0.3304 0.118 Uiso 1 1 calc R . .
H10N H -0.0023 0.3080 0.3350 0.118 Uiso 1 1 calc R . .
H10O H 0.0089 0.3172 0.3012 0.118 Uiso 1 1 calc R . .
C109 C 0.09639(11) 0.48245(19) 0.44194(12) 0.0396(9) Uani 1 1 d . . .
H10P H 0.0982 0.4949 0.4673 0.048 Uiso 1 1 calc R . .
C110 C 0.07339(12) 0.5314(2) 0.41448(13) 0.0491(11) Uani 1 1 d . . .
H11A H 0.0832 0.5744 0.4209 0.074 Uiso 1 1 calc R . .
H11B H 0.0514 0.5307 0.4157 0.074 Uiso 1 1 calc R . .
H11C H 0.0709 0.5204 0.3893 0.074 Uiso 1 1 calc R . .
C111 C 0.13135(12) 0.4857(2) 0.44240(16) 0.0566(12) Uani 1 1 d . . .
H11D H 0.1397 0.5299 0.4474 0.085 Uiso 1 1 calc R . .
H11E H 0.1306 0.4720 0.4182 0.085 Uiso 1 1 calc R . .
H11F H 0.1463 0.4573 0.4619 0.085 Uiso 1 1 calc R . .
C112 C 0.17901(10) 0.3866(2) 0.58930(11) 0.0384(9) Uani 1 1 d . . .
C113 C 0.20664(10) 0.4240(2) 0.59115(12) 0.0387(9) Uani 1 1 d . . .
C114 C 0.23861(10) 0.4024(2) 0.61340(12) 0.0406(9) Uani 1 1 d . . .
H11G H 0.2572 0.4281 0.6151 0.049 Uiso 1 1 calc R . .
C115 C 0.24479(11) 0.3454(2) 0.63311(13) 0.0471(11) Uani 1 1 d . . .
C116 C 0.21759(12) 0.3111(3) 0.63205(14) 0.0562(13) Uani 1 1 d . . .
H11H H 0.2212 0.2731 0.6465 0.067 Uiso 1 1 calc R . .
C117 C 0.18478(11) 0.3301(2) 0.61040(14) 0.0509(12) Uani 1 1 d . . .
C118 C 0.20166(11) 0.4869(2) 0.57020(14) 0.0470(11) Uani 1 1 d . . .
H11I H 0.1770 0.4939 0.5569 0.056 Uiso 1 1 calc R . .
C119 C 0.21625(16) 0.4843(3) 0.54089(15) 0.0682(15) Uani 1 1 d . . .
H11J H 0.2065 0.4480 0.5241 0.102 Uiso 1 1 calc R . .
H11K H 0.2406 0.4789 0.5531 0.102 Uiso 1 1 calc R . .
H11L H 0.2111 0.5244 0.5266 0.102 Uiso 1 1 calc R . .
C120 C 0.21565(15) 0.5430(2) 0.59603(16) 0.0610(14) Uani 1 1 d . . .
H12B H 0.2118 0.5827 0.5815 0.092 Uiso 1 1 calc R . .
H12C H 0.2398 0.5368 0.6102 0.092 Uiso 1 1 calc R . .
H12D H 0.2045 0.5459 0.6132 0.092 Uiso 1 1 calc R . .
C121 C 0.28025(11) 0.3246(3) 0.65685(13) 0.0531(12) Uani 1 1 d . . .
H12E H 0.2789 0.2811 0.6669 0.064 Uiso 1 1 calc R . .
C122 C 0.30129(12) 0.3182(3) 0.63497(16) 0.0600(13) Uani 1 1 d . . .
H12F H 0.2902 0.2894 0.6138 0.090 Uiso 1 1 calc R . .
H12G H 0.3232 0.3004 0.6509 0.090 Uiso 1 1 calc R . .
H12H H 0.3043 0.3605 0.6258 0.090 Uiso 1 1 calc R . .
C123 C 0.29671(16) 0.3692(4) 0.69000(18) 0.095(2) Uani 1 1 d . . .
H12I H 0.2824 0.3727 0.7038 0.142 Uiso 1 1 calc R . .
H12J H 0.2997 0.4118 0.6812 0.142 Uiso 1 1 calc R . .
H12K H 0.3186 0.3517 0.7063 0.142 Uiso 1 1 calc R . .
C124 C 0.15531(13) 0.2916(3) 0.6116(2) 0.080(2) Uani 1 1 d . . .
H12L H 0.1343 0.3111 0.5930 0.097 Uiso 1 1 calc R . .
C125 C 0.15639(17) 0.2223(4) 0.6002(3) 0.126(4) Uani 1 1 d . . .
H12M H 0.1574 0.2210 0.5757 0.190 Uiso 1 1 calc R . .
H12N H 0.1362 0.1999 0.5989 0.190 Uiso 1 1 calc R . .
H12O H 0.1762 0.2011 0.6185 0.190 Uiso 1 1 calc R . .
C126 C 0.1537(2) 0.2956(5) 0.6484(3) 0.138(4) Uani 1 1 d . . .
H12P H 0.1533 0.3407 0.6552 0.207 Uiso 1 1 calc R . .
H12Q H 0.1735 0.2745 0.6670 0.207 Uiso 1 1 calc R . .
H12R H 0.1334 0.2741 0.6475 0.207 Uiso 1 1 calc R . .
O11 O 0.25539(10) 0.39625(18) 0.41737(12) 0.0561(10) Uani 0.83 1 d P . .
O12 O 0.23213(11) 0.48734(19) 0.44513(15) 0.0695(13) Uani 0.83 1 d P . .
C211 C 0.2709(2) 0.3429(3) 0.4079(2) 0.076(2) Uani 0.83 1 d P C .
H21B H 0.2548 0.3074 0.3991 0.114 Uiso 0.83 1 calc PR . .
H21C H 0.2904 0.3290 0.4299 0.114 Uiso 0.83 1 calc PR . .
H21D H 0.2782 0.3555 0.3883 0.114 Uiso 0.83 1 calc PR . .
C212 C 0.23464(17) 0.3787(3) 0.4357(2) 0.074(2) Uani 0.83 1 d P C .
H21E H 0.2485 0.3679 0.4620 0.088 Uiso 0.83 1 calc PR B 1
H21F H 0.2212 0.3404 0.4236 0.088 Uiso 0.83 1 calc PR B 1
C213 C 0.21277(16) 0.4320(3) 0.4338(2) 0.075(2) Uani 0.83 1 d P C .
H21G H 0.1959 0.4372 0.4081 0.090 Uiso 0.83 1 calc PR . .
H21H H 0.2009 0.4239 0.4502 0.090 Uiso 0.83 1 calc PR . .
C214 C 0.21175(18) 0.5425(3) 0.4430(2) 0.072(2) Uani 0.83 1 d P C .
H21I H 0.1922 0.5295 0.4478 0.109 Uiso 0.83 1 calc PR . .
H21J H 0.2042 0.5616 0.4182 0.109 Uiso 0.83 1 calc PR . .
H21K H 0.2249 0.5742 0.4617 0.109 Uiso 0.83 1 calc PR . .
O21 O 0.32508(11) 0.4658(2) 0.43537(13) 0.0630(12) Uani 0.83 1 d P . .
O22 O 0.30742(12) 0.4620(3) 0.49163(12) 0.0758(14) Uani 0.83 1 d P . .
C221 C 0.3383(2) 0.4860(4) 0.4101(3) 0.099(3) Uani 0.83 1 d P C .
H22A H 0.3610 0.4690 0.4176 0.148 Uiso 0.83 1 calc PR . .
H22B H 0.3389 0.5330 0.4097 0.148 Uiso 0.83 1 calc PR . .
H22C H 0.3241 0.4700 0.3852 0.148 Uiso 0.83 1 calc PR . .
C222 C 0.35003(15) 0.4514(4) 0.4704(2) 0.072(2) Uani 0.83 1 d P C .
H22D H 0.3639 0.4901 0.4806 0.087 Uiso 0.83 1 calc PR . .
H22E H 0.3648 0.4174 0.4678 0.087 Uiso 0.83 1 calc PR . .
C223 C 0.33607(18) 0.4303(4) 0.4962(2) 0.079(2) Uani 0.83 1 d P C .
H22I H 0.3313 0.3837 0.4927 0.094 Uiso 0.83 1 calc PR . .
H22J H 0.3528 0.4369 0.5219 0.094 Uiso 0.83 1 calc PR . .
C224 C 0.2965(2) 0.4551(5) 0.5215(2) 0.100(3) Uani 0.83 1 d P C .
H22F H 0.3158 0.4455 0.5446 0.149 Uiso 0.83 1 calc PR . .
H22G H 0.2802 0.4200 0.5158 0.149 Uiso 0.83 1 calc PR . .
H22H H 0.2860 0.4952 0.5245 0.149 Uiso 0.83 1 calc PR . .
Mg1 Mg 0.27699(18) 0.4842(3) 0.4365(2) 0.131(2) Uani 0.50 1 d P C 1
O31 O 0.25816(15) 0.5180(3) 0.37773(14) 0.0735(14) Uani 0.83 1 d P C 1
O32 O 0.28126(12) 0.5851(2) 0.44167(16) 0.0702(13) Uani 0.83 1 d P C 1
C231 C 0.2347(2) 0.4859(5) 0.3473(2) 0.096(3) Uani 0.83 1 d P C 1
H23B H 0.2306 0.5106 0.3246 0.144 Uiso 0.83 1 calc PR C 1
H23C H 0.2138 0.4814 0.3507 0.144 Uiso 0.83 1 calc PR C 1
H23D H 0.2433 0.4433 0.3452 0.144 Uiso 0.83 1 calc PR C 1
C232 C 0.2507(2) 0.5811(5) 0.3744(2) 0.093(3) Uani 0.83 1 d P C 1
H23E H 0.2287 0.5889 0.3754 0.112 Uiso 0.83 1 calc PR C 1
H23F H 0.2502 0.5983 0.3507 0.112 Uiso 0.83 1 calc PR C 1
C233 C 0.2815(2) 0.6151(3) 0.4106(3) 0.082(3) Uani 0.83 1 d P C 1
H23G H 0.3033 0.6088 0.4089 0.098 Uiso 0.83 1 calc PR C 1
H23H H 0.2774 0.6617 0.4114 0.098 Uiso 0.83 1 calc PR C 1
C234 C 0.3046(2) 0.6107(4) 0.4729(3) 0.110(3) Uani 0.83 1 d P C 1
H23I H 0.3035 0.6577 0.4711 0.165 Uiso 0.83 1 calc PR C 1
H23J H 0.3269 0.5962 0.4757 0.165 Uiso 0.83 1 calc PR C 1
H23K H 0.3004 0.5969 0.4944 0.165 Uiso 0.83 1 calc PR C 1
O91 O 0.2664(3) 0.5567(8) 0.4051(6) 0.161(7) Uani 0.50 1 d P D 2
H91A H 0.2519 0.5456 0.4133 0.242 Uiso 0.50 1 d PR D 2
H91B H 0.2850 0.5382 0.4097 0.242 Uiso 0.50 1 d PR D 2
O41 O 0.17015(8) 0.28506(17) 0.42240(10) 0.0569(8) Uani 1 1 d D . .
O42 O 0.20900(10) 0.31827(16) 0.49764(10) 0.0625(9) Uani 1 1 d D . .
C241 C 0.14477(15) 0.3053(3) 0.38767(15) 0.0693(15) Uani 1 1 d D . .
H24K H 0.1540 0.3057 0.3687 0.104 Uiso 1 1 calc R . .
H24L H 0.1372 0.3486 0.3904 0.104 Uiso 1 1 calc R . .
H24M H 0.1258 0.2755 0.3802 0.104 Uiso 1 1 calc R . .
C242 C 0.15812(13) 0.2830(3) 0.45024(15) 0.0608(13) Uani 1 1 d D . .
H24N H 0.1404 0.2500 0.4442 0.073 Uiso 1 1 calc R . .
H24O H 0.1483 0.3251 0.4520 0.073 Uiso 1 1 calc R . .
C243 C 0.18588(13) 0.2675(2) 0.48607(14) 0.0571(12) Uani 1 1 d D . .
H24P H 0.1768 0.2595 0.5051 0.069 Uiso 1 1 calc R . .
H24Q H 0.1973 0.2279 0.4834 0.069 Uiso 1 1 calc R . .
C244 C 0.23466(15) 0.3071(3) 0.53353(16) 0.0693(15) Uani 1 1 d D . .
H24R H 0.2503 0.3435 0.5406 0.104 Uiso 1 1 calc R . .
H24S H 0.2468 0.2677 0.5331 0.104 Uiso 1 1 calc R . .
H24T H 0.2246 0.3025 0.5517 0.104 Uiso 1 1 calc R . .
O51 O 0.07945(14) 0.7218(2) 0.71130(13) 0.0976(14) Uani 1 1 d . . .
O52 O 0.09367(18) 0.7380(5) 0.79132(17) 0.155(3) Uani 1 1 d . . .
C251 C 0.08765(19) 0.6960(3) 0.68360(18) 0.0831(18) Uani 1 1 d . . .
H25D H 0.0903 0.7308 0.6681 0.125 Uiso 1 1 calc R . .
H25E H 0.0698 0.6670 0.6682 0.125 Uiso 1 1 calc R . .
H25F H 0.1087 0.6721 0.6949 0.125 Uiso 1 1 calc R . .
C252 C 0.07528(15) 0.6790(3) 0.73537(16) 0.0702(15) Uani 1 1 d . . .
H25G H 0.0965 0.6550 0.7478 0.084 Uiso 1 1 calc R . .
H25M H 0.0579 0.6476 0.7207 0.084 Uiso 1 1 calc R . .
C253 C 0.0660(2) 0.7052(6) 0.7635(2) 0.136(4) Uani 1 1 d . . .
H25H H 0.0583 0.6702 0.7752 0.164 Uiso 1 1 calc R . .
H25I H 0.0472 0.7356 0.7520 0.164 Uiso 1 1 calc R . .
C254 C 0.0982(3) 0.8075(7) 0.7821(3) 0.153(4) Uani 1 1 d . . .
H25J H 0.1171 0.8266 0.8029 0.230 Uiso 1 1 calc R . .
H25K H 0.0778 0.8318 0.7779 0.230 Uiso 1 1 calc R . .
H25L H 0.1028 0.8088 0.7596 0.230 Uiso 1 1 calc R . .
O61 O -0.02441(14) 0.3626(3) 0.52251(14) 0.0939(14) Uani 1 1 d . . .
O62 O 0.03076(13) 0.3418(3) 0.59443(17) 0.1003(16) Uani 1 1 d . . .
C261 C -0.05975(18) 0.3716(4) 0.50393(18) 0.106(3) Uani 1 1 d . . .
H26B H -0.0643 0.4143 0.4925 0.159 Uiso 1 1 calc R . .
H26C H -0.0700 0.3679 0.5219 0.159 Uiso 1 1 calc R . .
H26D H -0.0691 0.3388 0.4846 0.159 Uiso 1 1 calc R . .
C262 C -0.0169(3) 0.3065(4) 0.5410(4) 0.160(5) Uani 1 1 d . . .
H26E H -0.0255 0.2704 0.5233 0.192 Uiso 1 1 calc R . .
H26F H -0.0277 0.3045 0.5589 0.192 Uiso 1 1 calc R . .
C263 C 0.0211(3) 0.3012(4) 0.5618(4) 0.164(5) Uani 1 1 d . . .
H26G H 0.0276 0.2561 0.5692 0.197 Uiso 1 1 calc R . .
H26H H 0.0323 0.3155 0.5457 0.197 Uiso 1 1 calc R . .
C264 C 0.06595(18) 0.3415(4) 0.6139(3) 0.116(3) Uani 1 1 d . . .
H26I H 0.0723 0.3706 0.6353 0.174 Uiso 1 1 calc R . .
H26J H 0.0764 0.3558 0.5974 0.174 Uiso 1 1 calc R . .
H26K H 0.0735 0.2979 0.6227 0.174 Uiso 1 1 calc R . .
O71 O 0.0078(2) 0.8882(5) 0.6469(3) 0.184(3) Uiso 1 1 d D . .
O72 O -0.0095(4) 1.0024(8) 0.6735(5) 0.324(7) Uiso 1 1 d D . .
C271 C 0.0240(4) 0.8608(8) 0.6255(4) 0.218(6) Uiso 1 1 d D . .
H27D H 0.0072 0.8479 0.6011 0.327 Uiso 1 1 calc R . .
H27E H 0.0369 0.8230 0.6384 0.327 Uiso 1 1 calc R . .
H27F H 0.0392 0.8925 0.6221 0.327 Uiso 1 1 calc R . .
C272 C 0.0262(5) 0.9096(10) 0.6801(5) 0.274(9) Uiso 1 1 d D . .
H27G H 0.0434 0.9398 0.6793 0.329 Uiso 1 1 calc R . .
H27H H 0.0374 0.8738 0.6971 0.329 Uiso 1 1 calc R . .
C273 C 0.0024(5) 0.9431(8) 0.6926(5) 0.247(8) Uiso 1 1 d D . .
H27I H -0.0169 0.9146 0.6885 0.296 Uiso 1 1 calc R . .
H27J H 0.0137 0.9516 0.7196 0.296 Uiso 1 1 calc R . .
C274 C -0.0317(4) 1.0360(8) 0.6862(5) 0.233(7) Uiso 1 1 d D . .
H27K H -0.0374 1.0778 0.6738 0.349 Uiso 1 1 calc R . .
H27L H -0.0206 1.0425 0.7131 0.349 Uiso 1 1 calc R . .
H27M H -0.0521 1.0107 0.6804 0.349 Uiso 1 1 calc R . .
O81 O 0.11457(14) 0.1180(3) 0.41339(15) 0.1056(16) Uani 1 1 d . . .
C281 C 0.1350(2) 0.1227(5) 0.3938(2) 0.115(3) Uani 1 1 d . . .
H28D H 0.1534 0.1528 0.4065 0.172 Uiso 1 1 calc R . .
H28E H 0.1218 0.1383 0.3686 0.172 Uiso 1 1 calc R . .
H28F H 0.1443 0.0803 0.3925 0.172 Uiso 1 1 calc R . .
C282 C 0.0876(2) 0.0769(4) 0.3976(3) 0.101(2) Uani 1 1 d . . .
H28Q H 0.0965 0.0332 0.3972 0.121 Uiso 0.50 1 calc PR E 1
H28R H 0.0750 0.0902 0.3715 0.121 Uiso 0.50 1 calc PR E 1
H28S H 0.0761 0.0890 0.3711 0.121 Uiso 0.50 1 d PR E 2
H28T H 0.0718 0.0854 0.4094 0.121 Uiso 0.50 1 d PR E 2
O82 O 0.0789(3) 0.0501(4) 0.4499(3) 0.088(3) Uani 0.50 1 d P F 1
C283 C 0.0647(4) 0.0728(7) 0.4151(5) 0.101(5) Uani 0.50 1 d P F 1
H28G H 0.0554 0.1161 0.4156 0.122 Uiso 0.50 1 calc PR F 1
H28H H 0.0458 0.0445 0.4002 0.122 Uiso 0.50 1 calc PR F 1
C284 C 0.0511(5) 0.0501(6) 0.4620(5) 0.106(6) Uani 0.50 1 d P F 1
H28I H 0.0593 0.0361 0.4879 0.159 Uiso 0.50 1 calc PR F 1
H28J H 0.0335 0.0206 0.4463 0.159 Uiso 0.50 1 calc PR F 1
H28K H 0.0418 0.0936 0.4597 0.159 Uiso 0.50 1 calc PR F 1
O83 O 0.1101(3) -0.0167(6) 0.4331(4) 0.128(4) Uani 0.50 1 d P F 2
C285 C 0.0926(5) 0.0071(9) 0.3993(6) 0.164(11) Uani 0.50 1 d P F 2
H28L H 0.0704 -0.0140 0.3891 0.197 Uiso 0.50 1 calc PR F 2
H28M H 0.1042 -0.0045 0.3831 0.197 Uiso 0.50 1 calc PR F 2
C286 C 0.1189(4) -0.0842(6) 0.4313(4) 0.086(4) Uani 0.50 1 d P F 2
H28N H 0.1309 -0.1007 0.4565 0.128 Uiso 0.50 1 calc PR F 2
H28O H 0.1331 -0.0877 0.4174 0.128 Uiso 0.50 1 calc PR F 2
H28P H 0.0984 -0.1092 0.4187 0.128 Uiso 0.50 1 calc PR F 2
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'
Mo Mo -1.6832 0.6857 '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 Mo1 N2 99.65(15) . . ?
N5 Mo1 N3 99.70(14) . . ?
N2 Mo1 N3 116.75(14) . . ?
N5 Mo1 N1 98.49(14) . . ?
N2 Mo1 N1 118.77(15) . . ?
N3 Mo1 N1 116.84(13) . . ?
N5 Mo1 N4 179.19(15) . . ?
N2 Mo1 N4 80.86(13) . . ?
N3 Mo1 N4 80.60(12) . . ?
N1 Mo1 N4 80.70(13) . . ?
C11 N1 C1 114.2(3) . . ?
C11 N1 Mo1 131.0(3) . . ?
C1 N1 Mo1 114.0(3) . . ?
C51 N2 C4 113.7(4) . . ?
C51 N2 Mo1 130.6(3) . . ?
C4 N2 Mo1 114.3(3) . . ?
C91 N3 C6 113.4(3) . . ?
C91 N3 Mo1 131.0(3) . . ?
C6 N3 Mo1 114.1(2) . . ?
C2 N4 C5 111.7(3) . . ?
C2 N4 C3 111.7(3) . . ?
C5 N4 C3 111.9(3) . . ?
C2 N4 Mo1 107.5(2) . . ?
C5 N4 Mo1 107.5(2) . . ?
C3 N4 Mo1 106.2(2) . . ?
N6 N5 Mo1 179.2(4) . . ?
N1 C1 C2 109.7(3) . . ?
N4 C2 C1 111.0(3) . . ?
N4 C3 C4 110.0(3) . . ?
N2 C4 C3 109.7(4) . . ?
N4 C5 C6 109.2(3) . . ?
N3 C6 C5 110.6(3) . . ?
N1 C11 C12 121.0(4) . . ?
N1 C11 C16 122.6(4) . . ?
C12 C11 C16 116.4(4) . . ?
C13 C12 C11 122.4(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C17 122.5(4) . . ?
C14 C13 C17 118.3(4) . . ?
C15 C14 C13 120.5(4) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 C32 120.4(4) . . ?
C14 C15 C32 119.9(4) . . ?
C15 C16 C11 121.8(4) . . ?
C22 C17 C18 119.7(4) . . ?
C22 C17 C13 120.4(4) . . ?
C18 C17 C13 119.9(4) . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 C23 119.9(4) . . ?
C17 C18 C23 121.0(4) . . ?
C20 C19 C18 122.6(4) . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 C26 121.0(5) . . ?
C21 C20 C26 120.9(5) . . ?
C20 C21 C22 121.6(4) . . ?
C17 C22 C21 118.7(4) . . ?
C17 C22 C29 122.0(4) . . ?
C21 C22 C29 119.2(4) . . ?
C24 C23 C25 111.4(5) . . ?
C24 C23 C18 112.6(4) . . ?
C25 C23 C18 111.1(4) . . ?
C28 C26 C27 115.6(6) . . ?
C28 C26 C20 113.0(5) . . ?
C27 C26 C20 110.8(4) . . ?
C30 C29 C31 111.2(7) . . ?
C30 C29 C22 110.1(5) . . ?
C31 C29 C22 112.5(6) . . ?
C37 C32 C33 120.6(4) . . ?
C37 C32 C15 119.6(4) . . ?
C33 C32 C15 119.8(4) . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 C38 121.5(4) . . ?
C34 C33 C38 119.3(5) . . ?
C35 C34 C33 121.6(5) . . ?
C36 C35 C34 117.7(5) . . ?
C36 C35 C41 122.5(6) . . ?
C34 C35 C41 119.7(6) . . ?
C35 C36 C37 122.5(5) . . ?
C32 C37 C36 118.3(5) . . ?
C32 C37 C44 123.0(4) . . ?
C36 C37 C44 118.7(5) . . ?
C40 C38 C39 112.2(6) . . ?
C40 C38 C33 110.5(6) . . ?
C39 C38 C33 114.0(5) . . ?
C43A C41 C42 121.5(8) . . ?
C43A C41 C35 120.2(8) . . ?
C42 C41 C35 114.8(6) . . ?
C43A C41 C43 66.4(10) . . ?
C42 C41 C43 111.4(9) . . ?
C35 C41 C43 110.3(8) . . ?
C46 C44 C45 107.7(7) . . ?
C46 C44 C37 112.3(5) . . ?
C45 C44 C37 112.9(5) . . ?
C52 C51 C56 117.4(5) . . ?
C52 C51 N2 123.1(5) . . ?
C56 C51 N2 119.4(5) . . ?
C51 C52 C53 121.0(6) . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 C57 121.8(6) . . ?
C52 C53 C57 119.0(6) . . ?
C53 C54 C55 121.9(5) . . ?
C56 C55 C54 117.9(6) . . ?
C56 C55 C72 121.6(6) . . ?
C54 C55 C72 120.5(5) . . ?
C55 C56 C51 122.7(6) . . ?
C62 C57 C58 122.4(7) . . ?
C62 C57 C53 119.5(6) . . ?
C58 C57 C53 118.1(8) . . ?
C59 C58 C57 114.3(9) . . ?
C59 C58 C63 123.0(8) . . ?
C57 C58 C63 122.5(7) . . ?
C60 C59 C58 125.4(10) . . ?
C59 C60 C61 118.8(8) . . ?
C59 C60 C66 121.4(11) . . ?
C61 C60 C66 119.2(11) . . ?
C62 C61 C60 118.6(10) . . ?
C61 C62 C57 120.2(9) . . ?
C61 C62 C69 118.0(9) . . ?
C57 C62 C69 121.8(7) . . ?
C64 C63 C58 114.2(9) . . ?
C64 C63 C65 109.9(8) . . ?
C58 C63 C65 110.2(8) . . ?
C60 C66 C68 116.0(10) . . ?
C60 C66 C67 111.6(10) . . ?
C68 C66 C67 108.5(13) . . ?
C71 C69 C62 113.9(11) . . ?
C71 C69 C70 104.8(11) . . ?
C62 C69 C70 110.4(8) . . ?
C73 C72 C77 116.2(6) . . ?
C73 C72 C55 119.6(5) . . ?
C77 C72 C55 124.2(5) . . ?
C72 C73 C74 119.7(5) . . ?
C72 C73 C78 122.1(4) . . ?
C74 C73 C78 118.0(5) . . ?
C75 C74 C73 125.0(7) . . ?
C76 C75 C74 114.4(6) . . ?
C76 C75 C81 123.7(7) . . ?
C74 C75 C81 121.9(7) . . ?
C75 C76 C77 125.1(7) . . ?
C76 C77 C72 119.2(6) . . ?
C76 C77 C84 120.5(6) . . ?
C72 C77 C84 120.2(6) . . ?
C79 C78 C73 110.9(5) . . ?
C79 C78 C80 110.6(4) . . ?
C73 C78 C80 111.2(4) . . ?
C82 C81 C83 104.9(11) . . ?
C82 C81 C75 114.3(7) . . ?
C83 C81 C75 111.6(8) . . ?
C77 C84 C85 113.4(6) . . ?
C77 C84 C86 116.9(6) . . ?
C85 C84 C86 109.1(5) . . ?
C92 C91 N3 122.9(3) . . ?
C92 C91 C96 117.1(3) . . ?
N3 C91 C96 120.0(3) . . ?
C91 C92 C93 122.5(4) . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 C97 120.2(3) . . ?
C92 C93 C97 120.4(3) . . ?
C93 C94 C95 119.8(4) . . ?
C96 C95 C94 120.0(4) . . ?
C96 C95 C112 121.1(4) . . ?
C94 C95 C112 118.8(3) . . ?
C95 C96 C91 121.2(4) . . ?
C98 C97 C102 119.7(4) . . ?
C98 C97 C93 119.9(3) . . ?
C102 C97 C93 120.4(4) . . ?
C99 C98 C97 119.0(4) . . ?
C99 C98 C103 119.8(4) . . ?
C97 C98 C103 121.3(4) . . ?
C100 C99 C98 122.6(4) . . ?
C101 C100 C99 117.4(4) . . ?
C101 C100 C106 119.9(4) . . ?
C99 C100 C106 122.6(4) . . ?
C100 C101 C102 122.3(4) . . ?
C101 C102 C97 118.9(4) . . ?
C101 C102 C109 119.5(4) . . ?
C97 C102 C109 121.5(4) . . ?
C105 C103 C104 111.7(4) . . ?
C105 C103 C98 112.2(4) . . ?
C104 C103 C98 111.8(4) . . ?
C108 C106 C107 112.3(5) . . ?
C108 C106 C100 111.2(4) . . ?
C107 C106 C100 114.8(4) . . ?
C111 C109 C102 110.3(3) . . ?
C111 C109 C110 110.4(4) . . ?
C102 C109 C110 113.9(4) . . ?
C117 C112 C113 119.0(4) . . ?
C117 C112 C95 120.0(4) . . ?
C113 C112 C95 120.9(4) . . ?
C114 C113 C112 118.3(4) . . ?
C114 C113 C118 120.7(4) . . ?
C112 C113 C118 121.0(4) . . ?
C115 C114 C113 123.4(4) . . ?
C116 C115 C114 117.3(4) . . ?
C116 C115 C121 121.8(4) . . ?
C114 C115 C121 120.8(4) . . ?
C115 C116 C117 122.2(4) . . ?
C116 C117 C112 119.6(4) . . ?
C116 C117 C124 120.0(4) . . ?
C112 C117 C124 120.2(4) . . ?
C120 C118 C113 111.9(4) . . ?
C120 C118 C119 111.0(4) . . ?
C113 C118 C119 111.6(4) . . ?
C122 C121 C115 112.5(4) . . ?
C122 C121 C123 111.0(5) . . ?
C115 C121 C123 111.5(4) . . ?
C126 C124 C125 111.1(6) . . ?
C126 C124 C117 111.7(7) . . ?
C125 C124 C117 111.3(5) . . ?
C212 O11 C211 113.5(5) . . ?
C212 O11 Mg1 109.7(4) . . ?
C211 O11 Mg1 126.4(4) . . ?
C213 O12 C214 111.2(5) . . ?
C213 O12 Mg1 113.9(4) . . ?
C214 O12 Mg1 127.3(4) . . ?
O11 C212 C213 108.6(5) . . ?
O12 C213 C212 108.4(5) . . ?
C221 O21 C222 112.6(6) . . ?
C221 O21 Mg1 130.1(5) . . ?
C222 O21 Mg1 113.3(4) . . ?
C223 O22 C224 115.6(6) . . ?
C223 O22 Mg1 114.2(5) . . ?
C224 O22 Mg1 126.0(5) . . ?
O21 C222 C223 112.0(5) . . ?
O22 C223 C222 112.5(6) . . ?
O11 Mg1 O22 100.9(4) . . ?
O11 Mg1 O32 158.4(4) . . ?
O22 Mg1 O32 97.2(4) . . ?
O11 Mg1 O12 76.6(3) . . ?
O22 Mg1 O12 94.7(3) . . ?
O32 Mg1 O12 90.3(3) . . ?
O11 Mg1 O21 98.1(3) . . ?
O22 Mg1 O21 76.3(3) . . ?
O32 Mg1 O21 97.5(3) . . ?
O12 Mg1 O21 168.8(4) . . ?
O11 Mg1 O31 88.8(3) . . ?
O22 Mg1 O31 163.8(4) . . ?
O32 Mg1 O31 76.6(3) . . ?
O12 Mg1 O31 100.2(4) . . ?
O21 Mg1 O31 89.5(3) . . ?
C232 O31 C231 108.6(7) . . ?
C232 O31 Mg1 112.5(5) . . ?
C231 O31 Mg1 125.2(5) . . ?
C234 O32 C233 110.9(7) . . ?
C234 O32 Mg1 119.1(6) . . ?
C233 O32 Mg1 113.4(5) . . ?
O31 C232 C233 104.5(6) . . ?
O32 C233 C232 106.0(5) . . ?
C242 O41 C241 111.6(4) . . ?
C243 O42 C244 112.0(4) . . ?
O41 C242 C243 109.4(4) . . ?
O42 C243 C242 110.5(4) . . ?
C252 O51 C251 116.2(5) . . ?
C253 O52 C254 114.9(8) . . ?
O51 C252 C253 116.4(7) . . ?
C252 C253 O52 111.0(7) . . ?
C262 O61 C261 111.6(7) . . ?
C264 O62 C263 110.1(7) . . ?
O61 C262 C263 109.1(9) . . ?
O62 C263 C262 107.2(8) . . ?
C272 O71 C271 118.7(13) . . ?
C273 O72 C274 113.2(16) . . ?
O71 C272 C273 105.2(16) . . ?
O72 C273 C272 112.7(16) . . ?
C282 O81 C281 114.3(7) . . ?
O81 C282 C283 117.1(10) . . ?
O81 C282 C285 120.6(10) . . ?
C283 C282 C285 92.3(14) . . ?
C283 O82 C284 103.0(13) . . ?
O82 C283 C282 112.6(13) . . ?
C285 O83 C286 111.4(14) . . ?
O83 C285 C282 115.4(16) . . ?
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
Mo1 N5 1.913(4) . ?
Mo1 N2 2.028(4) . ?
Mo1 N3 2.032(3) . ?
Mo1 N1 2.045(3) . ?
Mo1 N4 2.210(3) . ?
N1 C11 1.385(5) . ?
N1 C1 1.495(5) . ?
N2 C51 1.414(5) . ?
N2 C4 1.476(5) . ?
N3 C91 1.396(5) . ?
N3 C6 1.470(5) . ?
N4 C2 1.474(5) . ?
N4 C5 1.478(5) . ?
N4 C3 1.487(5) . ?
N5 N6 1.150(5) . ?
C1 C2 1.498(6) . ?
C3 C4 1.496(6) . ?
C5 C6 1.509(5) . ?
C11 C12 1.401(6) . ?
C11 C16 1.422(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.402(6) . ?
C13 C17 1.500(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.375(6) . ?
C15 C32 1.508(6) . ?
C17 C22 1.402(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.384(6) . ?
C18 C23 1.538(6) . ?
C19 C20 1.377(7) . ?
C20 C21 1.387(7) . ?
C20 C26 1.531(6) . ?
C21 C22 1.409(6) . ?
C22 C29 1.523(7) . ?
C23 C24 1.502(7) . ?
C23 C25 1.507(7) . ?
C26 C28 1.455(10) . ?
C26 C27 1.511(8) . ?
C29 C30 1.494(9) . ?
C29 C31 1.522(10) . ?
C32 C37 1.379(7) . ?
C32 C33 1.382(7) . ?
C33 C34 1.401(7) . ?
C33 C38 1.539(8) . ?
C34 C35 1.383(9) . ?
C35 C36 1.366(8) . ?
C35 C41 1.517(7) . ?
C36 C37 1.412(7) . ?
C37 C44 1.534(7) . ?
C38 C40 1.476(10) . ?
C38 C39 1.510(8) . ?
C41 C43A 1.364(12) . ?
C41 C42 1.474(10) . ?
C41 C43 1.545(13) . ?
C44 C46 1.506(9) . ?
C44 C45 1.526(10) . ?
C51 C52 1.362(7) . ?
C51 C56 1.412(7) . ?
C52 C53 1.408(8) . ?
C53 C54 1.366(10) . ?
C53 C57 1.488(10) . ?
C54 C55 1.374(9) . ?
C55 C56 1.367(7) . ?
C55 C72 1.512(9) . ?
C57 C62 1.418(13) . ?
C57 C58 1.456(11) . ?
C58 C59 1.400(11) . ?
C58 C63 1.509(12) . ?
C59 C60 1.375(15) . ?
C60 C61 1.462(14) . ?
C60 C66 1.468(11) . ?
C61 C62 1.390(10) . ?
C62 C69 1.546(13) . ?
C63 C64 1.480(12) . ?
C63 C65 1.565(12) . ?
C66 C68 1.474(15) . ?
C66 C67 1.522(19) . ?
C69 C71 1.518(13) . ?
C69 C70 1.547(17) . ?
C72 C73 1.350(7) . ?
C72 C77 1.417(8) . ?
C73 C74 1.385(7) . ?
C73 C78 1.524(6) . ?
C74 C75 1.363(9) . ?
C75 C76 1.301(10) . ?
C75 C81 1.550(9) . ?
C76 C77 1.389(9) . ?
C77 C84 1.515(9) . ?
C78 C79 1.514(7) . ?
C78 C80 1.533(7) . ?
C81 C82 1.387(10) . ?
C81 C83 1.557(13) . ?
C84 C85 1.527(9) . ?
C84 C86 1.550(9) . ?
C91 C92 1.392(6) . ?
C91 C96 1.417(5) . ?
C92 C93 1.398(5) . ?
C93 C94 1.385(5) . ?
C93 C97 1.499(6) . ?
C94 C95 1.409(6) . ?
C95 C96 1.388(5) . ?
C95 C112 1.485(5) . ?
C97 C98 1.399(6) . ?
C97 C102 1.402(5) . ?
C98 C99 1.392(6) . ?
C98 C103 1.531(6) . ?
C99 C100 1.385(6) . ?
C100 C101 1.380(6) . ?
C100 C106 1.522(6) . ?
C101 C102 1.400(6) . ?
C102 C109 1.525(6) . ?
C103 C105 1.504(6) . ?
C103 C104 1.505(6) . ?
C106 C108 1.503(7) . ?
C106 C107 1.510(7) . ?
C109 C111 1.519(6) . ?
C109 C110 1.529(6) . ?
C112 C117 1.402(6) . ?
C112 C113 1.412(6) . ?
C113 C114 1.390(6) . ?
C113 C118 1.516(6) . ?
C114 C115 1.382(6) . ?
C115 C116 1.371(7) . ?
C115 C121 1.513(6) . ?
C116 C117 1.396(6) . ?
C117 C124 1.531(7) . ?
C118 C120 1.505(7) . ?
C118 C119 1.525(7) . ?
C121 C122 1.495(7) . ?
C121 C123 1.524(8) . ?
C124 C126 1.480(11) . ?
C124 C125 1.517(11) . ?
O11 C212 1.413(8) . ?
O11 C211 1.426(8) . ?
O11 Mg1 2.058(8) . ?
O12 C213 1.391(8) . ?
O12 C214 1.435(7) . ?
O12 Mg1 2.117(8) . ?
C212 C213 1.446(9) . ?
O21 C221 1.397(8) . ?
O21 C222 1.403(8) . ?
O21 Mg1 2.149(8) . ?
O22 C223 1.361(8) . ?
O22 C224 1.441(9) . ?
O22 Mg1 2.088(9) . ?
C222 C223 1.443(10) . ?
Mg1 O32 2.112(9) . ?
Mg1 O31 2.230(9) . ?
O31 C232 1.348(10) . ?
O31 C231 1.391(10) . ?
O32 C234 1.350(10) . ?
O32 C233 1.375(9) . ?
C232 C233 1.670(13) . ?
O41 C242 1.391(6) . ?
O41 C241 1.432(6) . ?
O42 C243 1.404(6) . ?
O42 C244 1.424(6) . ?
C242 C243 1.477(7) . ?
O51 C252 1.364(7) . ?
O51 C251 1.383(7) . ?
O52 C253 1.435(11) . ?
O52 C254 1.525(13) . ?
C252 C253 1.429(11) . ?
O61 C262 1.344(11) . ?
O61 C261 1.428(9) . ?
O62 C264 1.413(9) . ?
O62 C263 1.451(13) . ?
C262 C263 1.530(15) . ?
O71 C272 1.305(15) . ?
O71 C271 1.419(12) . ?
O72 C273 1.428(15) . ?
O72 C274 1.434(14) . ?
C272 C273 1.486(15) . ?
O81 C282 1.383(8) . ?
O81 C281 1.398(9) . ?
C282 C283 1.427(18) . ?
C282 C285 1.467(19) . ?
O82 C283 1.340(17) . ?
O82 C284 1.473(16) . ?
O83 C285 1.33(2) . ?
O83 C286 1.465(18) . ?
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
N5 Mo1 N1 C11 -2.5(4) . . . . ?
N2 Mo1 N1 C11 103.5(4) . . . . ?
N3 Mo1 N1 C11 -107.9(4) . . . . ?
N4 Mo1 N1 C11 177.6(4) . . . . ?
N5 Mo1 N1 C1 -171.6(3) . . . . ?
N2 Mo1 N1 C1 -65.6(3) . . . . ?
N3 Mo1 N1 C1 83.0(3) . . . . ?
N4 Mo1 N1 C1 8.5(3) . . . . ?
N5 Mo1 N2 C51 -7.6(4) . . . . ?
N3 Mo1 N2 C51 98.5(4) . . . . ?
N1 Mo1 N2 C51 -112.9(4) . . . . ?
N4 Mo1 N2 C51 173.0(4) . . . . ?
N5 Mo1 N2 C4 -172.8(3) . . . . ?
N3 Mo1 N2 C4 -66.7(3) . . . . ?
N1 Mo1 N2 C4 81.8(3) . . . . ?
N4 Mo1 N2 C4 7.8(3) . . . . ?
N5 Mo1 N3 C91 -6.0(3) . . . . ?
N2 Mo1 N3 C91 -112.0(3) . . . . ?
N1 Mo1 N3 C91 98.8(3) . . . . ?
N4 Mo1 N3 C91 173.3(3) . . . . ?
N5 Mo1 N3 C6 -170.9(3) . . . . ?
N2 Mo1 N3 C6 83.1(3) . . . . ?
N1 Mo1 N3 C6 -66.1(3) . . . . ?
N4 Mo1 N3 C6 8.4(2) . . . . ?
N5 Mo1 N4 C2 9(11) . . . . ?
N2 Mo1 N4 C2 137.4(3) . . . . ?
N3 Mo1 N4 C2 -103.3(3) . . . . ?
N1 Mo1 N4 C2 16.1(3) . . . . ?
N5 Mo1 N4 C5 129(11) . . . . ?
N2 Mo1 N4 C5 -102.2(3) . . . . ?
N3 Mo1 N4 C5 17.1(2) . . . . ?
N1 Mo1 N4 C5 136.5(3) . . . . ?
N5 Mo1 N4 C3 -111(11) . . . . ?
N2 Mo1 N4 C3 17.8(3) . . . . ?
N3 Mo1 N4 C3 137.0(3) . . . . ?
N1 Mo1 N4 C3 -103.6(3) . . . . ?
N2 Mo1 N5 N6 -145(37) . . . . ?
N3 Mo1 N5 N6 95(37) . . . . ?
N1 Mo1 N5 N6 -24(37) . . . . ?
N4 Mo1 N5 N6 -17(43) . . . . ?
C11 N1 C1 C2 157.3(4) . . . . ?
Mo1 N1 C1 C2 -31.7(4) . . . . ?
C5 N4 C2 C1 -155.6(3) . . . . ?
C3 N4 C2 C1 78.2(4) . . . . ?
Mo1 N4 C2 C1 -37.9(4) . . . . ?
N1 C1 C2 N4 46.4(5) . . . . ?
C2 N4 C3 C4 -156.9(4) . . . . ?
C5 N4 C3 C4 76.9(4) . . . . ?
Mo1 N4 C3 C4 -40.1(4) . . . . ?
C51 N2 C4 C3 159.8(4) . . . . ?
Mo1 N2 C4 C3 -32.4(4) . . . . ?
N4 C3 C4 N2 48.5(5) . . . . ?
C2 N4 C5 C6 79.2(4) . . . . ?
C3 N4 C5 C6 -154.7(3) . . . . ?
Mo1 N4 C5 C6 -38.5(3) . . . . ?
C91 N3 C6 C5 159.9(3) . . . . ?
Mo1 N3 C6 C5 -32.5(4) . . . . ?
N4 C5 C6 N3 47.3(4) . . . . ?
C1 N1 C11 C12 -157.4(4) . . . . ?
Mo1 N1 C11 C12 33.6(6) . . . . ?
C1 N1 C11 C16 20.0(6) . . . . ?
Mo1 N1 C11 C16 -149.1(3) . . . . ?
N1 C11 C12 C13 179.3(4) . . . . ?
C16 C11 C12 C13 1.8(6) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C11 C12 C13 C17 -179.7(4) . . . . ?
C12 C13 C14 C15 2.4(6) . . . . ?
C17 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
C13 C14 C15 C32 -178.3(4) . . . . ?
C14 C15 C16 C11 0.7(7) . . . . ?
C32 C15 C16 C11 177.6(4) . . . . ?
N1 C11 C16 C15 -178.3(4) . . . . ?
C12 C11 C16 C15 -0.8(7) . . . . ?
C12 C13 C17 C22 81.6(5) . . . . ?
C14 C13 C17 C22 -95.5(5) . . . . ?
C12 C13 C17 C18 -101.1(5) . . . . ?
C14 C13 C17 C18 81.8(5) . . . . ?
C22 C17 C18 C19 4.7(6) . . . . ?
C13 C17 C18 C19 -172.6(4) . . . . ?
C22 C17 C18 C23 -173.6(4) . . . . ?
C13 C17 C18 C23 9.1(6) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
C23 C18 C19 C20 176.7(4) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C18 C19 C20 C26 178.6(4) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C26 C20 C21 C22 -178.6(4) . . . . ?
C18 C17 C22 C21 -4.6(6) . . . . ?
C13 C17 C22 C21 172.7(4) . . . . ?
C18 C17 C22 C29 173.8(4) . . . . ?
C13 C17 C22 C29 -8.9(7) . . . . ?
C20 C21 C22 C17 1.6(7) . . . . ?
C20 C21 C22 C29 -176.9(5) . . . . ?
C19 C18 C23 C24 64.2(6) . . . . ?
C17 C18 C23 C24 -117.6(5) . . . . ?
C19 C18 C23 C25 -61.6(6) . . . . ?
C17 C18 C23 C25 116.7(5) . . . . ?
C19 C20 C26 C28 124.2(7) . . . . ?
C21 C20 C26 C28 -55.7(8) . . . . ?
C19 C20 C26 C27 -104.3(6) . . . . ?
C21 C20 C26 C27 75.8(7) . . . . ?
C17 C22 C29 C30 -119.6(7) . . . . ?
C21 C22 C29 C30 58.8(8) . . . . ?
C17 C22 C29 C31 115.7(6) . . . . ?
C21 C22 C29 C31 -65.8(7) . . . . ?
C16 C15 C32 C37 99.8(6) . . . . ?
C14 C15 C32 C37 -83.4(6) . . . . ?
C16 C15 C32 C33 -78.4(6) . . . . ?
C14 C15 C32 C33 98.4(6) . . . . ?
C37 C32 C33 C34 0.8(8) . . . . ?
C15 C32 C33 C34 179.0(5) . . . . ?
C37 C32 C33 C38 -179.9(5) . . . . ?
C15 C32 C33 C38 -1.7(7) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C38 C33 C34 C35 -178.1(6) . . . . ?
C33 C34 C35 C36 -3.2(10) . . . . ?
C33 C34 C35 C41 -179.4(7) . . . . ?
C34 C35 C36 C37 3.3(10) . . . . ?
C41 C35 C36 C37 179.4(7) . . . . ?
C33 C32 C37 C36 -0.7(8) . . . . ?
C15 C32 C37 C36 -178.9(5) . . . . ?
C33 C32 C37 C44 177.5(5) . . . . ?
C15 C32 C37 C44 -0.7(7) . . . . ?
C35 C36 C37 C32 -1.4(9) . . . . ?
C35 C36 C37 C44 -179.7(6) . . . . ?
C32 C33 C38 C40 -96.8(7) . . . . ?
C34 C33 C38 C40 82.5(8) . . . . ?
C32 C33 C38 C39 135.7(6) . . . . ?
C34 C33 C38 C39 -45.0(8) . . . . ?
C36 C35 C41 C43A -24.5(16) . . . . ?
C34 C35 C41 C43A 151.5(12) . . . . ?
C36 C35 C41 C42 134.8(8) . . . . ?
C34 C35 C41 C42 -49.2(12) . . . . ?
C36 C35 C41 C43 -98.3(12) . . . . ?
C34 C35 C41 C43 77.7(11) . . . . ?
C32 C37 C44 C46 -117.8(7) . . . . ?
C36 C37 C44 C46 60.4(8) . . . . ?
C32 C37 C44 C45 120.2(7) . . . . ?
C36 C37 C44 C45 -61.6(8) . . . . ?
C4 N2 C51 C52 17.5(7) . . . . ?
Mo1 N2 C51 C52 -147.8(4) . . . . ?
C4 N2 C51 C56 -159.2(4) . . . . ?
Mo1 N2 C51 C56 35.5(6) . . . . ?
C56 C51 C52 C53 -1.9(8) . . . . ?
N2 C51 C52 C53 -178.6(5) . . . . ?
C51 C52 C53 C54 1.3(9) . . . . ?
C51 C52 C53 C57 177.4(6) . . . . ?
C52 C53 C54 C55 -0.3(10) . . . . ?
C57 C53 C54 C55 -176.4(6) . . . . ?
C53 C54 C55 C56 0.2(8) . . . . ?
C53 C54 C55 C72 -179.9(6) . . . . ?
C54 C55 C56 C51 -0.9(7) . . . . ?
C72 C55 C56 C51 179.2(4) . . . . ?
C52 C51 C56 C55 1.7(7) . . . . ?
N2 C51 C56 C55 178.6(4) . . . . ?
C54 C53 C57 C62 -83.5(10) . . . . ?
C52 C53 C57 C62 100.4(8) . . . . ?
C54 C53 C57 C58 96.0(8) . . . . ?
C52 C53 C57 C58 -80.0(9) . . . . ?
C62 C57 C58 C59 2.2(12) . . . . ?
C53 C57 C58 C59 -177.3(7) . . . . ?
C62 C57 C58 C63 177.0(8) . . . . ?
C53 C57 C58 C63 -2.5(11) . . . . ?
C57 C58 C59 C60 -3.6(14) . . . . ?
C63 C58 C59 C60 -178.4(9) . . . . ?
C58 C59 C60 C61 5.5(16) . . . . ?
C58 C59 C60 C66 176.5(9) . . . . ?
C59 C60 C61 C62 -5.8(15) . . . . ?
C66 C60 C61 C62 -176.9(10) . . . . ?
C60 C61 C62 C57 4.6(14) . . . . ?
C60 C61 C62 C69 -178.6(10) . . . . ?
C58 C57 C62 C61 -3.0(13) . . . . ?
C53 C57 C62 C61 176.5(8) . . . . ?
C58 C57 C62 C69 -179.6(9) . . . . ?
C53 C57 C62 C69 -0.1(13) . . . . ?
C59 C58 C63 C64 72.8(11) . . . . ?
C57 C58 C63 C64 -101.6(9) . . . . ?
C59 C58 C63 C65 -51.5(11) . . . . ?
C57 C58 C63 C65 134.2(8) . . . . ?
C59 C60 C66 C68 -89.5(17) . . . . ?
C61 C60 C66 C68 81.4(17) . . . . ?
C59 C60 C66 C67 145.6(13) . . . . ?
C61 C60 C66 C67 -43.4(16) . . . . ?
C61 C62 C69 C71 -55.5(15) . . . . ?
C57 C62 C69 C71 121.2(10) . . . . ?
C61 C62 C69 C70 61.9(12) . . . . ?
C57 C62 C69 C70 -121.3(10) . . . . ?
C56 C55 C72 C73 -99.8(6) . . . . ?
C54 C55 C72 C73 80.2(7) . . . . ?
C56 C55 C72 C77 77.9(7) . . . . ?
C54 C55 C72 C77 -102.1(7) . . . . ?
C77 C72 C73 C74 5.3(8) . . . . ?
C55 C72 C73 C74 -176.8(5) . . . . ?
C77 C72 C73 C78 -169.2(5) . . . . ?
C55 C72 C73 C78 8.6(8) . . . . ?
C72 C73 C74 C75 -1.8(9) . . . . ?
C78 C73 C74 C75 173.0(6) . . . . ?
C73 C74 C75 C76 -0.4(11) . . . . ?
C73 C74 C75 C81 179.1(6) . . . . ?
C74 C75 C76 C77 -1.5(12) . . . . ?
C81 C75 C76 C77 179.0(7) . . . . ?
C75 C76 C77 C72 5.4(12) . . . . ?
C75 C76 C77 C84 -178.0(7) . . . . ?
C73 C72 C77 C76 -7.0(9) . . . . ?
C55 C72 C77 C76 175.3(6) . . . . ?
C73 C72 C77 C84 176.4(5) . . . . ?
C55 C72 C77 C84 -1.4(9) . . . . ?
C72 C73 C78 C79 116.4(6) . . . . ?
C74 C73 C78 C79 -58.2(6) . . . . ?
C72 C73 C78 C80 -120.1(6) . . . . ?
C74 C73 C78 C80 65.3(6) . . . . ?
C76 C75 C81 C82 103.6(11) . . . . ?
C74 C75 C81 C82 -75.7(12) . . . . ?
C76 C75 C81 C83 -137.6(12) . . . . ?
C74 C75 C81 C83 43.0(12) . . . . ?
C76 C77 C84 C85 54.9(8) . . . . ?
C72 C77 C84 C85 -128.5(7) . . . . ?
C76 C77 C84 C86 -73.4(9) . . . . ?
C72 C77 C84 C86 103.2(7) . . . . ?
C6 N3 C91 C92 16.1(5) . . . . ?
Mo1 N3 C91 C92 -148.8(3) . . . . ?
C6 N3 C91 C96 -161.4(3) . . . . ?
Mo1 N3 C91 C96 33.6(5) . . . . ?
N3 C91 C92 C93 -179.0(4) . . . . ?
C96 C91 C92 C93 -1.3(6) . . . . ?
C91 C92 C93 C94 -0.5(6) . . . . ?
C91 C92 C93 C97 177.4(4) . . . . ?
C92 C93 C94 C95 1.4(6) . . . . ?
C97 C93 C94 C95 -176.5(4) . . . . ?
C93 C94 C95 C96 -0.5(6) . . . . ?
C93 C94 C95 C112 175.7(4) . . . . ?
C94 C95 C96 C91 -1.5(6) . . . . ?
C112 C95 C96 C91 -177.5(4) . . . . ?
C92 C91 C96 C95 2.3(6) . . . . ?
N3 C91 C96 C95 -180.0(3) . . . . ?
C94 C93 C97 C98 81.5(5) . . . . ?
C92 C93 C97 C98 -96.4(5) . . . . ?
C94 C93 C97 C102 -98.0(5) . . . . ?
C92 C93 C97 C102 84.1(5) . . . . ?
C102 C97 C98 C99 1.9(6) . . . . ?
C93 C97 C98 C99 -177.5(4) . . . . ?
C102 C97 C98 C103 -179.1(4) . . . . ?
C93 C97 C98 C103 1.5(6) . . . . ?
C97 C98 C99 C100 -1.0(6) . . . . ?
C103 C98 C99 C100 -180.0(4) . . . . ?
C98 C99 C100 C101 -0.2(6) . . . . ?
C98 C99 C100 C106 178.8(4) . . . . ?
C99 C100 C101 C102 0.3(6) . . . . ?
C106 C100 C101 C102 -178.7(4) . . . . ?
C100 C101 C102 C97 0.7(6) . . . . ?
C100 C101 C102 C109 176.4(4) . . . . ?
C98 C97 C102 C101 -1.8(6) . . . . ?
C93 C97 C102 C101 177.7(4) . . . . ?
C98 C97 C102 C109 -177.4(4) . . . . ?
C93 C97 C102 C109 2.0(5) . . . . ?
C99 C98 C103 C105 -62.0(6) . . . . ?
C97 C98 C103 C105 119.0(5) . . . . ?
C99 C98 C103 C104 64.3(6) . . . . ?
C97 C98 C103 C104 -114.7(5) . . . . ?
C101 C100 C106 C108 -73.7(6) . . . . ?
C99 C100 C106 C108 107.3(5) . . . . ?
C101 C100 C106 C107 157.4(4) . . . . ?
C99 C100 C106 C107 -21.6(7) . . . . ?
C101 C102 C109 C111 -77.5(5) . . . . ?
C97 C102 C109 C111 98.0(5) . . . . ?
C101 C102 C109 C110 47.2(5) . . . . ?
C97 C102 C109 C110 -137.2(4) . . . . ?
C96 C95 C112 C117 83.7(5) . . . . ?
C94 C95 C112 C117 -92.4(5) . . . . ?
C96 C95 C112 C113 -99.3(5) . . . . ?
C94 C95 C112 C113 84.7(5) . . . . ?
C117 C112 C113 C114 1.3(6) . . . . ?
C95 C112 C113 C114 -175.8(4) . . . . ?
C117 C112 C113 C118 -177.3(4) . . . . ?
C95 C112 C113 C118 5.6(6) . . . . ?
C112 C113 C114 C115 1.6(6) . . . . ?
C118 C113 C114 C115 -179.8(4) . . . . ?
C113 C114 C115 C116 -4.0(7) . . . . ?
C113 C114 C115 C121 180.0(4) . . . . ?
C114 C115 C116 C117 3.7(8) . . . . ?
C121 C115 C116 C117 179.7(5) . . . . ?
C115 C116 C117 C112 -1.0(8) . . . . ?
C115 C116 C117 C124 -177.4(5) . . . . ?
C113 C112 C117 C116 -1.6(7) . . . . ?
C95 C112 C117 C116 175.5(4) . . . . ?
C113 C112 C117 C124 174.8(5) . . . . ?
C95 C112 C117 C124 -8.1(7) . . . . ?
C114 C113 C118 C120 -60.3(5) . . . . ?
C112 C113 C118 C120 118.2(5) . . . . ?
C114 C113 C118 C119 64.7(6) . . . . ?
C112 C113 C118 C119 -116.8(5) . . . . ?
C116 C115 C121 C122 125.7(5) . . . . ?
C114 C115 C121 C122 -58.4(6) . . . . ?
C116 C115 C121 C123 -108.8(6) . . . . ?
C114 C115 C121 C123 67.0(6) . . . . ?
C116 C117 C124 C126 66.0(8) . . . . ?
C112 C117 C124 C126 -110.3(6) . . . . ?
C116 C117 C124 C125 -58.8(8) . . . . ?
C112 C117 C124 C125 124.8(6) . . . . ?
C211 O11 C212 C213 -162.8(6) . . . . ?
Mg1 O11 C212 C213 49.7(7) . . . . ?
C214 O12 C213 C212 178.6(6) . . . . ?
Mg1 O12 C213 C212 26.5(8) . . . . ?
O11 C212 C213 O12 -49.5(9) . . . . ?
C221 O21 C222 C223 -179.6(7) . . . . ?
Mg1 O21 C222 C223 20.4(8) . . . . ?
C224 O22 C223 C222 -165.6(7) . . . . ?
Mg1 O22 C223 C222 36.0(9) . . . . ?
O21 C222 C223 O22 -36.9(10) . . . . ?
C212 O11 Mg1 O22 65.7(5) . . . . ?
C211 O11 Mg1 O22 -76.6(6) . . . . ?
C212 O11 Mg1 O32 -80.6(12) . . . . ?
C211 O11 Mg1 O32 137.1(11) . . . . ?
C212 O11 Mg1 O12 -26.7(5) . . . . ?
C211 O11 Mg1 O12 -168.9(5) . . . . ?
C212 O11 Mg1 O21 143.2(4) . . . . ?
C211 O11 Mg1 O21 1.0(6) . . . . ?
C212 O11 Mg1 O31 -127.4(4) . . . . ?
C211 O11 Mg1 O31 90.3(6) . . . . ?
C223 O22 Mg1 O11 77.1(6) . . . . ?
C224 O22 Mg1 O11 -78.7(7) . . . . ?
C223 O22 Mg1 O32 -114.8(6) . . . . ?
C224 O22 Mg1 O32 89.4(7) . . . . ?
C223 O22 Mg1 O12 154.3(6) . . . . ?
C224 O22 Mg1 O12 -1.4(8) . . . . ?
C223 O22 Mg1 O21 -18.8(6) . . . . ?
C224 O22 Mg1 O21 -174.5(7) . . . . ?
C223 O22 Mg1 O31 -48.7(18) . . . . ?
C224 O22 Mg1 O31 155.5(14) . . . . ?
C213 O12 Mg1 O11 -0.4(5) . . . . ?
C214 O12 Mg1 O11 -147.1(6) . . . . ?
C213 O12 Mg1 O22 -100.5(5) . . . . ?
C214 O12 Mg1 O22 112.8(6) . . . . ?
C213 O12 Mg1 O32 162.3(5) . . . . ?
C214 O12 Mg1 O32 15.6(7) . . . . ?
C213 O12 Mg1 O21 -64(3) . . . . ?
C214 O12 Mg1 O21 150(2) . . . . ?
C213 O12 Mg1 O31 85.9(5) . . . . ?
C214 O12 Mg1 O31 -60.8(7) . . . . ?
C221 O21 Mg1 O11 103.4(7) . . . . ?
C222 O21 Mg1 O11 -101.0(5) . . . . ?
C221 O21 Mg1 O22 -157.3(7) . . . . ?
C222 O21 Mg1 O22 -1.7(5) . . . . ?
C221 O21 Mg1 O32 -61.7(8) . . . . ?
C222 O21 Mg1 O32 93.9(5) . . . . ?
C221 O21 Mg1 O12 165(2) . . . . ?
C222 O21 Mg1 O12 -40(3) . . . . ?
C221 O21 Mg1 O31 14.7(8) . . . . ?
C222 O21 Mg1 O31 170.3(5) . . . . ?
O11 Mg1 O31 C232 148.0(6) . . . . ?
O22 Mg1 O31 C232 -84.9(16) . . . . ?
O32 Mg1 O31 C232 -16.1(6) . . . . ?
O12 Mg1 O31 C232 71.8(6) . . . . ?
O21 Mg1 O31 C232 -113.9(6) . . . . ?
O11 Mg1 O31 C231 12.4(7) . . . . ?
O22 Mg1 O31 C231 139.6(15) . . . . ?
O32 Mg1 O31 C231 -151.6(7) . . . . ?
O12 Mg1 O31 C231 -63.8(7) . . . . ?
O21 Mg1 O31 C231 110.6(7) . . . . ?
O11 Mg1 O32 C234 158.4(11) . . . . ?
O22 Mg1 O32 C234 11.7(7) . . . . ?
O12 Mg1 O32 C234 106.5(7) . . . . ?
O21 Mg1 O32 C234 -65.4(7) . . . . ?
O31 Mg1 O32 C234 -153.1(6) . . . . ?
O11 Mg1 O32 C233 -68.4(13) . . . . ?
O22 Mg1 O32 C233 144.9(5) . . . . ?
O12 Mg1 O32 C233 -120.3(5) . . . . ?
O21 Mg1 O32 C233 67.8(6) . . . . ?
O31 Mg1 O32 C233 -19.9(5) . . . . ?
C231 O31 C232 C233 -176.6(6) . . . . ?
Mg1 O31 C232 C233 40.6(7) . . . . ?
C234 O32 C233 C232 -177.8(6) . . . . ?
Mg1 O32 C233 C232 45.1(6) . . . . ?
O31 C232 C233 O32 -56.7(7) . . . . ?
C241 O41 C242 C243 -175.0(4) . . . . ?
C244 O42 C243 C242 175.2(4) . . . . ?
O41 C242 C243 O42 67.8(5) . . . . ?
C251 O51 C252 C253 -178.5(7) . . . . ?
O51 C252 C253 O52 -72.8(10) . . . . ?
C254 O52 C253 C252 84.8(11) . . . . ?
C261 O61 C262 C263 -177.3(8) . . . . ?
C264 O62 C263 C262 -177.1(8) . . . . ?
O61 C262 C263 O62 76.9(12) . . . . ?
C271 O71 C272 C273 172.1(14) . . . . ?
C274 O72 C273 C272 -178.1(16) . . . . ?
O71 C272 C273 O72 -72(2) . . . . ?
C281 O81 C282 C283 -176.4(9) . . . . ?
C281 O81 C282 C285 72.8(16) . . . . ?
C284 O82 C283 C282 -179.9(11) . . . . ?
O81 C282 C283 O82 -62.9(15) . . . . ?
C285 C282 C283 O82 63.5(14) . . . . ?
C286 O83 C285 C282 -170.0(16) . . . . ?
O81 C282 C285 O83 52(3) . . . . ?
C283 C282 C285 O83 -71(2) . . . . ?
