#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/30/4313021.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_4313021
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            'C126 H183 Br Mg Mo N6 O3'
_chemical_formula_weight         2029.94
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 108.920(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.131(7)
_cell_length_b                   17.124(4)
_cell_length_c                   30.065(8)
_cell_measurement_temperature    183(2)
_cell_volume                     14187(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1690
_diffrn_reflns_av_sigmaI/netI    0.1905
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56374
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         20376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3279
_reflns_number_gt                10474
_reflns_number_total             20376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_2.cif
_cod_data_source_block           MoN2MgBr(THF)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C252 H366 Br2 Mg2 Mo2 N12 O6'
_cod_original_formula_weight         4059.89
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 1 n 1'
_cod_database_code               4313021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -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 0.40165(3) 0.41782(4) 0.22604(2) 0.0311(3) Uani 1 1 d . . .
N1 N 0.3994(2) 0.4359(4) 0.2991(2) 0.0350(17) Uani 1 1 d . . .
N2 N 0.4073(2) 0.3053(3) 0.2489(2) 0.0372(17) Uani 1 1 d . . .
N3 N 0.3370(2) 0.4732(4) 0.2110(2) 0.0361(17) Uani 1 1 d . . .
N4 N 0.4615(2) 0.4854(4) 0.2527(2) 0.0362(17) Uani 1 1 d . . .
N5 N 0.4012(2) 0.3997(4) 0.1648(2) 0.0350(17) Uani 1 1 d . . .
N6 N 0.4012(3) 0.3870(4) 0.1270(3) 0.048(2) Uani 1 1 d . . .
O1 O 0.4528(3) 0.2740(4) 0.0906(3) 0.082(2) Uani 1 1 d . . .
O2 O 0.4431(2) 0.4802(4) 0.0717(2) 0.069(2) Uani 1 1 d . . .
O3 O 0.3378(3) 0.3479(4) 0.0343(2) 0.066(2) Uani 1 1 d . . .
Mg Mg 0.41159(12) 0.3703(2) 0.06268(11) 0.0609(10) Uani 1 1 d . . .
Br Br 0.42243(11) 0.3512(2) -0.01339(8) 0.2280(14) Uani 1 1 d . . .
C1 C 0.3941(4) 0.3581(5) 0.3193(3) 0.054(3) Uani 1 1 d . . .
H1A H 0.3594 0.3432 0.3099 0.065 Uiso 1 1 calc R . .
H1B H 0.4071 0.3601 0.3540 0.065 Uiso 1 1 calc R . .
C2 C 0.4222(3) 0.2984(5) 0.3008(3) 0.042(2) Uani 1 1 d . . .
H2A H 0.4574 0.3081 0.3148 0.051 Uiso 1 1 calc R . .
H2B H 0.4152 0.2451 0.3097 0.051 Uiso 1 1 calc R . .
C3 C 0.3579(3) 0.4848(6) 0.2967(3) 0.048(2) Uani 1 1 d . . .
H3A H 0.3677 0.5405 0.2988 0.057 Uiso 1 1 calc R . .
H3B H 0.3466 0.4731 0.3237 0.057 Uiso 1 1 calc R . .
C4 C 0.3170(3) 0.4709(5) 0.2512(3) 0.036(2) Uani 1 1 d . . .
H4A H 0.3019 0.4194 0.2522 0.044 Uiso 1 1 calc R . .
H4B H 0.2918 0.5116 0.2469 0.044 Uiso 1 1 calc R . .
C5 C 0.4459(4) 0.4730(6) 0.3270(3) 0.056(3) Uani 1 1 d . . .
H5A H 0.4711 0.4326 0.3396 0.067 Uiso 1 1 calc R . .
H5B H 0.4416 0.5022 0.3538 0.067 Uiso 1 1 calc R . .
C6 C 0.4619(3) 0.5296(5) 0.2944(3) 0.045(2) Uani 1 1 d . . .
H6A H 0.4393 0.5744 0.2854 0.053 Uiso 1 1 calc R . .
H6B H 0.4949 0.5499 0.3109 0.053 Uiso 1 1 calc R . .
C7 C 0.3968(3) 0.2321(4) 0.2262(3) 0.032(2) Uani 1 1 d . . .
C8 C 0.4200(3) 0.1641(5) 0.2461(3) 0.038(2) Uani 1 1 d . . .
H8A H 0.4480 0.1668 0.2732 0.046 Uiso 1 1 calc R . .
C9 C 0.4030(3) 0.0927(4) 0.2271(3) 0.040(2) Uani 1 1 d . . .
C10 C 0.3624(4) 0.0877(6) 0.1871(3) 0.053(3) Uani 1 1 d . . .
H10A H 0.3501 0.0381 0.1748 0.064 Uiso 1 1 calc R . .
C11 C 0.3397(3) 0.1564(5) 0.1649(3) 0.048(2) Uani 1 1 d . . .
C12 C 0.3580(3) 0.2295(5) 0.1836(3) 0.035(2) Uani 1 1 d . . .
H12O H 0.3444 0.2763 0.1678 0.042 Uiso 1 1 calc R . .
C13 C 0.4256(3) 0.0186(5) 0.2518(3) 0.050(3) Uani 1 1 d . . .
C14 C 0.4089(4) -0.0161(5) 0.2857(4) 0.058(3) Uani 1 1 d . . .
C15 C 0.4318(4) -0.0841(6) 0.3095(4) 0.066(3) Uani 1 1 d . . .
H15A H 0.4201 -0.1077 0.3323 0.080 Uiso 1 1 calc R . .
C16 C 0.4698(4) -0.1154(6) 0.3002(4) 0.065(3) Uani 1 1 d . . .
C17 C 0.4869(4) -0.0850(6) 0.2659(4) 0.071(3) Uani 1 1 d . . .
H17A H 0.5131 -0.1092 0.2588 0.085 Uiso 1 1 calc R . .
C18 C 0.4639(4) -0.0152(5) 0.2410(4) 0.055(3) Uani 1 1 d . . .
C19 C 0.2933(3) 0.1509(4) 0.1231(3) 0.038(2) Uani 1 1 d . . .
C20 C 0.2917(4) 0.1126(6) 0.0811(4) 0.062(3) Uani 1 1 d . . .
C21 C 0.2488(4) 0.1086(6) 0.0446(4) 0.062(3) Uani 1 1 d . . .
H21A H 0.2484 0.0847 0.0159 0.075 Uiso 1 1 calc R . .
C22 C 0.2066(4) 0.1383(7) 0.0483(4) 0.073(3) Uani 1 1 d . . .
C23 C 0.2078(4) 0.1771(6) 0.0885(4) 0.062(3) Uani 1 1 d . . .
H23A H 0.1786 0.1994 0.0904 0.074 Uiso 1 1 calc R . .
C24 C 0.2500(3) 0.1852(5) 0.1267(3) 0.050(2) Uani 1 1 d . . .
C25 C 0.3658(5) 0.0157(6) 0.2970(4) 0.068(3) Uani 1 1 d . . .
H25A H 0.3608 0.0707 0.2853 0.082 Uiso 1 1 calc R . .
C26 C 0.3730(6) 0.0177(8) 0.3502(4) 0.122(6) Uani 1 1 d . . .
H26A H 0.4024 0.0472 0.3665 0.183 Uiso 1 1 calc R . .
H26B H 0.3761 -0.0358 0.3624 0.183 Uiso 1 1 calc R . .
H26C H 0.3449 0.0429 0.3553 0.183 Uiso 1 1 calc R . .
C27 C 0.3192(5) -0.0308(7) 0.2705(5) 0.107(5) Uani 1 1 d . . .
H27A H 0.3151 -0.0319 0.2368 0.161 Uiso 1 1 calc R . .
H27B H 0.2909 -0.0055 0.2752 0.161 Uiso 1 1 calc R . .
H27C H 0.3220 -0.0844 0.2826 0.161 Uiso 1 1 calc R . .
C28 C 0.4957(5) -0.1871(7) 0.3284(5) 0.097(4) Uani 1 1 d . . .
H28A H 0.4700 -0.2183 0.3357 0.117 Uiso 1 1 calc R . .
C29 C 0.5188(7) -0.2392(8) 0.3053(5) 0.138(7) Uani 1 1 d . . .
H29A H 0.5333 -0.2827 0.3264 0.207 Uiso 1 1 calc R . .
H29B H 0.5442 -0.2112 0.2970 0.207 Uiso 1 1 calc R . .
H29C H 0.4948 -0.2594 0.2767 0.207 Uiso 1 1 calc R . .
C30 C 0.5307(7) -0.1610(8) 0.3754(5) 0.172(10) Uani 1 1 d . . .
H30A H 0.5467 -0.2068 0.3933 0.258 Uiso 1 1 calc R . .
H30B H 0.5128 -0.1331 0.3930 0.258 Uiso 1 1 calc R . .
H30C H 0.5551 -0.1263 0.3701 0.258 Uiso 1 1 calc R . .
C31 C 0.4825(4) 0.0171(6) 0.2024(4) 0.067(3) Uani 1 1 d . . .
H31A H 0.4702 0.0718 0.1958 0.080 Uiso 1 1 calc R . .
C32 C 0.4616(5) -0.0293(7) 0.1570(4) 0.089(4) Uani 1 1 d . . .
H32A H 0.4262 -0.0317 0.1486 0.134 Uiso 1 1 calc R . .
H32B H 0.4749 -0.0824 0.1616 0.134 Uiso 1 1 calc R . .
H32C H 0.4703 -0.0037 0.1317 0.134 Uiso 1 1 calc R . .
C33 C 0.5380(5) 0.0206(7) 0.2162(6) 0.114(5) Uani 1 1 d . . .
H33A H 0.5512 0.0505 0.2454 0.171 Uiso 1 1 calc R . .
H33B H 0.5471 0.0459 0.1911 0.171 Uiso 1 1 calc R . .
H33C H 0.5512 -0.0325 0.2210 0.171 Uiso 1 1 calc R . .
C34 C 0.3370(4) 0.0801(6) 0.0745(4) 0.075(3) Uani 1 1 d . . .
H34A H 0.3648 0.0899 0.1039 0.090 Uiso 1 1 calc R . .
C35 C 0.3486(5) 0.1185(9) 0.0333(5) 0.115(5) Uani 1 1 d . . .
H35A H 0.3529 0.1748 0.0389 0.172 Uiso 1 1 calc R . .
H35B H 0.3218 0.1092 0.0041 0.172 Uiso 1 1 calc R . .
H35C H 0.3785 0.0960 0.0306 0.172 Uiso 1 1 calc R . .
C36 C 0.3303(5) -0.0119(7) 0.0673(5) 0.127(6) Uani 1 1 d . . .
H36A H 0.3594 -0.0345 0.0630 0.191 Uiso 1 1 calc R . .
H36B H 0.3022 -0.0227 0.0395 0.191 Uiso 1 1 calc R . .
H36C H 0.3250 -0.0352 0.0951 0.191 Uiso 1 1 calc R . .
C37 C 0.1579(5) 0.1327(11) 0.0064(5) 0.111(5) Uani 1 1 d . . .
H37 H 0.1710 0.0926 -0.0105 0.133 Uiso 1 1 calc R . .
C38 C 0.1502(10) 0.181(2) -0.0262(10) 0.43(4) Uani 1 1 d . . .
H38A H 0.1194 0.1689 -0.0506 0.640 Uiso 1 1 calc R . .
H38B H 0.1766 0.1787 -0.0398 0.640 Uiso 1 1 calc R . .
H38C H 0.1487 0.2337 -0.0139 0.640 Uiso 1 1 calc R . .
C39 C 0.1250(7) 0.0802(18) 0.0155(8) 0.257(16) Uani 1 1 d . . .
H39A H 0.0955 0.0776 -0.0119 0.386 Uiso 1 1 calc R . .
H39B H 0.1168 0.0981 0.0429 0.386 Uiso 1 1 calc R . .
H39C H 0.1399 0.0283 0.0218 0.386 Uiso 1 1 calc R . .
C40 C 0.2475(3) 0.2251(5) 0.1713(3) 0.051(3) Uani 1 1 d . . .
H40A H 0.2794 0.2170 0.1964 0.062 Uiso 1 1 calc R . .
C41 C 0.2083(4) 0.1908(7) 0.1885(4) 0.077(3) Uani 1 1 d . . .
H41A H 0.2135 0.1345 0.1934 0.116 Uiso 1 1 calc R . .
H41B H 0.1764 0.2001 0.1651 0.116 Uiso 1 1 calc R . .
H41C H 0.2095 0.2157 0.2183 0.116 Uiso 1 1 calc R . .
C42 C 0.2400(4) 0.3135(5) 0.1631(4) 0.067(3) Uani 1 1 d . . .
H42A H 0.2387 0.3385 0.1920 0.101 Uiso 1 1 calc R . .
H42B H 0.2094 0.3229 0.1377 0.101 Uiso 1 1 calc R . .
H42C H 0.2669 0.3354 0.1544 0.101 Uiso 1 1 calc R . .
C43 C 0.3079(3) 0.5172(4) 0.1719(3) 0.0308(19) Uani 1 1 d . . .
C44 C 0.3305(3) 0.5590(4) 0.1453(3) 0.031(2) Uani 1 1 d . . .
H44A H 0.3643 0.5526 0.1510 0.038 Uiso 1 1 calc R . .
C45 C 0.3043(3) 0.6097(5) 0.1108(3) 0.036(2) Uani 1 1 d . . .
C46 C 0.2549(3) 0.6184(5) 0.1016(3) 0.040(2) Uani 1 1 d . . .
H46A H 0.2373 0.6544 0.0782 0.048 Uiso 1 1 calc R . .
C47 C 0.2309(3) 0.5760(5) 0.1256(3) 0.037(2) Uani 1 1 d . . .
C48 C 0.2576(3) 0.5251(5) 0.1617(3) 0.034(2) Uani 1 1 d . . .
H48A H 0.2415 0.4961 0.1792 0.041 Uiso 1 1 calc R . .
C49 C 0.3297(3) 0.6637(5) 0.0871(3) 0.040(2) Uani 1 1 d . . .
C50 C 0.3582(3) 0.7273(5) 0.1127(3) 0.044(2) Uani 1 1 d . . .
C51 C 0.3796(4) 0.7779(5) 0.0910(3) 0.055(3) Uani 1 1 d . . .
H51A H 0.3984 0.8194 0.1088 0.065 Uiso 1 1 calc R . .
C52 C 0.3751(4) 0.7717(6) 0.0429(4) 0.054(3) Uani 1 1 d . . .
C53 C 0.3471(4) 0.7119(6) 0.0181(3) 0.056(3) Uani 1 1 d . . .
H53A H 0.3432 0.7066 -0.0144 0.067 Uiso 1 1 calc R . .
C54 C 0.3243(4) 0.6592(5) 0.0387(3) 0.053(3) Uani 1 1 d . . .
C55 C 0.1776(3) 0.5923(6) 0.1162(3) 0.047(2) Uani 1 1 d . . .
C56 C 0.1600(3) 0.6493(5) 0.1396(3) 0.041(2) Uani 1 1 d . . .
C57 C 0.1117(4) 0.6648(6) 0.1249(4) 0.056(3) Uani 1 1 d . . .
H57A H 0.1007 0.7056 0.1403 0.067 Uiso 1 1 calc R . .
C58 C 0.0777(4) 0.6257(7) 0.0895(4) 0.067(3) Uani 1 1 d . . .
C59 C 0.0945(4) 0.5653(7) 0.0678(4) 0.068(3) Uani 1 1 d . . .
H59A H 0.0719 0.5359 0.0437 0.082 Uiso 1 1 calc R . .
C60 C 0.1440(3) 0.5470(6) 0.0807(3) 0.052(3) Uani 1 1 d . . .
C61 C 0.3626(4) 0.7393(5) 0.1652(3) 0.054(3) Uani 1 1 d . . .
H61A H 0.3384 0.7045 0.1725 0.065 Uiso 1 1 calc R . .
C62 C 0.4143(5) 0.7150(8) 0.1974(4) 0.098(4) Uani 1 1 d . . .
H62A H 0.4169 0.7227 0.2304 0.147 Uiso 1 1 calc R . .
H62B H 0.4387 0.7471 0.1899 0.147 Uiso 1 1 calc R . .
H62C H 0.4199 0.6598 0.1920 0.147 Uiso 1 1 calc R . .
C63 C 0.3516(5) 0.8228(6) 0.1747(4) 0.088(4) Uani 1 1 d . . .
H63A H 0.3548 0.8286 0.2080 0.132 Uiso 1 1 calc R . .
H63B H 0.3184 0.8359 0.1553 0.132 Uiso 1 1 calc R . .
H63C H 0.3744 0.8580 0.1669 0.132 Uiso 1 1 calc R . .
C64 C 0.4017(5) 0.8273(6) 0.0203(4) 0.075(4) Uani 1 1 d . . .
H64A H 0.4128 0.8720 0.0426 0.090 Uiso 1 1 calc R . .
C65 C 0.4460(6) 0.7912(8) 0.0159(6) 0.120(5) Uani 1 1 d . . .
H65A H 0.4657 0.7701 0.0464 0.180 Uiso 1 1 calc R . .
H65B H 0.4648 0.8306 0.0056 0.180 Uiso 1 1 calc R . .
H65C H 0.4370 0.7488 -0.0072 0.180 Uiso 1 1 calc R . .
C66 C 0.3665(6) 0.8619(8) -0.0254(5) 0.120(6) Uani 1 1 d . . .
H66A H 0.3841 0.8979 -0.0394 0.180 Uiso 1 1 calc R . .
H66B H 0.3405 0.8901 -0.0182 0.180 Uiso 1 1 calc R . .
H66C H 0.3525 0.8196 -0.0476 0.180 Uiso 1 1 calc R . .
C67 C 0.2923(4) 0.5965(6) 0.0077(3) 0.057(3) Uani 1 1 d . . .
H67A H 0.2790 0.5647 0.0286 0.068 Uiso 1 1 calc R . .
C68 C 0.3205(5) 0.5402(7) -0.0133(5) 0.099(4) Uani 1 1 d . . .
H68A H 0.2982 0.5017 -0.0330 0.148 Uiso 1 1 calc R . .
H68B H 0.3454 0.5134 0.0121 0.148 Uiso 1 1 calc R . .
H68C H 0.3361 0.5695 -0.0325 0.148 Uiso 1 1 calc R . .
C69 C 0.2497(4) 0.6290(8) -0.0302(4) 0.095(4) Uani 1 1 d . . .
H69A H 0.2321 0.6655 -0.0165 0.143 Uiso 1 1 calc R . .
H69B H 0.2281 0.5863 -0.0458 0.143 Uiso 1 1 calc R . .
H69C H 0.2611 0.6566 -0.0533 0.143 Uiso 1 1 calc R . .
C70 C 0.1956(4) 0.6968(5) 0.1781(4) 0.058(3) Uani 1 1 d . . .
H70A H 0.2266 0.6668 0.1895 0.070 Uiso 1 1 calc R . .
C71 C 0.1780(4) 0.7112(6) 0.2211(4) 0.071(3) Uani 1 1 d . . .
H71A H 0.2022 0.7422 0.2447 0.106 Uiso 1 1 calc R . .
H71B H 0.1735 0.6610 0.2348 0.106 Uiso 1 1 calc R . .
H71C H 0.1471 0.7396 0.2108 0.106 Uiso 1 1 calc R . .
C72 C 0.2064(4) 0.7744(6) 0.1594(4) 0.078(3) Uani 1 1 d . . .
H72A H 0.2174 0.7653 0.1323 0.117 Uiso 1 1 calc R . .
H72B H 0.2318 0.8016 0.1840 0.117 Uiso 1 1 calc R . .
H72C H 0.1769 0.8064 0.1497 0.117 Uiso 1 1 calc R . .
C73 C 0.0245(4) 0.6467(8) 0.0756(5) 0.092(4) Uani 1 1 d . . .
H73A H 0.0186 0.6702 0.1038 0.111 Uiso 1 1 calc R . .
C74 C 0.0153(6) 0.7087(14) 0.0386(9) 0.226(13) Uani 1 1 d . . .
H74A H -0.0189 0.7244 0.0290 0.339 Uiso 1 1 calc R . .
H74B H 0.0229 0.6883 0.0114 0.339 Uiso 1 1 calc R . .
H74C H 0.0359 0.7541 0.0513 0.339 Uiso 1 1 calc R . .
C75 C -0.0105(4) 0.5835(10) 0.0585(5) 0.131(6) Uani 1 1 d . . .
H75A H -0.0435 0.6039 0.0517 0.196 Uiso 1 1 calc R . .
H75B H -0.0045 0.5426 0.0824 0.196 Uiso 1 1 calc R . .
H75C H -0.0068 0.5617 0.0297 0.196 Uiso 1 1 calc R . .
C76 C 0.1596(4) 0.4814(7) 0.0544(3) 0.063(3) Uani 1 1 d . . .
H76A H 0.1948 0.4714 0.0713 0.076 Uiso 1 1 calc R . .
C77 C 0.1324(4) 0.4046(7) 0.0552(4) 0.088(4) Uani 1 1 d . . .
H77A H 0.1375 0.3891 0.0878 0.133 Uiso 1 1 calc R . .
H77B H 0.1448 0.3636 0.0393 0.133 Uiso 1 1 calc R . .
H77C H 0.0977 0.4121 0.0388 0.133 Uiso 1 1 calc R . .
C78 C 0.1551(5) 0.5090(9) 0.0039(4) 0.112(5) Uani 1 1 d . . .
H78A H 0.1730 0.5579 0.0056 0.168 Uiso 1 1 calc R . .
H78B H 0.1208 0.5174 -0.0142 0.168 Uiso 1 1 calc R . .
H78C H 0.1686 0.4690 -0.0117 0.168 Uiso 1 1 calc R . .
C79 C 0.5044(3) 0.4973(5) 0.2412(3) 0.038(2) Uani 1 1 d . . .
C80 C 0.5248(3) 0.4342(5) 0.2249(3) 0.045(2) Uani 1 1 d . . .
H80A H 0.5070 0.3871 0.2162 0.054 Uiso 1 1 calc R . .
C81 C 0.5714(3) 0.4398(5) 0.2212(3) 0.045(2) Uani 1 1 d . . .
C82 C 0.5965(3) 0.5100(5) 0.2315(3) 0.042(2) Uani 1 1 d . . .
H82A H 0.6274 0.5148 0.2276 0.050 Uiso 1 1 calc R . .
C83 C 0.5767(3) 0.5719(5) 0.2472(3) 0.038(2) Uani 1 1 d . . .
C84 C 0.5312(3) 0.5662(5) 0.2502(3) 0.043(2) Uani 1 1 d . . .
H84A H 0.5170 0.6113 0.2587 0.052 Uiso 1 1 calc R . .
C85 C 0.5978(3) 0.3684(5) 0.2115(3) 0.047(2) Uani 1 1 d . . .
C86 C 0.6126(4) 0.3112(6) 0.2455(4) 0.060(3) Uani 1 1 d . . .
C87 C 0.6377(4) 0.2448(7) 0.2360(4) 0.077(3) Uani 1 1 d . . .
H87A H 0.6463 0.2035 0.2583 0.093 Uiso 1 1 calc R . .
C88 C 0.6498(4) 0.2388(7) 0.1952(5) 0.071(3) Uani 1 1 d . . .
C89 C 0.6356(4) 0.2973(7) 0.1638(4) 0.076(3) Uani 1 1 d . . .
H89A H 0.6436 0.2936 0.1357 0.091 Uiso 1 1 calc R . .
C90 C 0.6096(4) 0.3633(6) 0.1697(4) 0.059(3) Uani 1 1 d . . .
C91 C 0.6054(4) 0.6464(6) 0.2650(4) 0.054(3) Uani 1 1 d . . .
C92 C 0.6341(4) 0.6507(7) 0.3126(4) 0.076(3) Uani 1 1 d . . .
C93 C 0.6605(4) 0.7196(9) 0.3292(5) 0.097(4) Uani 1 1 d . . .
H93A H 0.6776 0.7247 0.3619 0.117 Uiso 1 1 calc R . .
C94 C 0.6620(6) 0.7789(8) 0.3000(6) 0.100(5) Uani 1 1 d . . .
C95 C 0.6359(5) 0.7752(7) 0.2541(5) 0.088(4) Uani 1 1 d . . .
H95A H 0.6370 0.8178 0.2342 0.106 Uiso 1 1 calc R . .
C96 C 0.6064(4) 0.7084(6) 0.2342(4) 0.070(3) Uani 1 1 d . . .
C97 C 0.6043(4) 0.3137(7) 0.2918(4) 0.081(4) Uani 1 1 d . . .
H97A H 0.5908 0.3667 0.2941 0.097 Uiso 1 1 calc R . .
C98 C 0.6517(6) 0.3077(10) 0.3330(5) 0.128(6) Uani 1 1 d . . .
H98A H 0.6748 0.3468 0.3293 0.192 Uiso 1 1 calc R . .
H98B H 0.6655 0.2554 0.3336 0.192 Uiso 1 1 calc R . .
H98C H 0.6452 0.3171 0.3626 0.192 Uiso 1 1 calc R . .
C99 C 0.5658(6) 0.2547(9) 0.2957(6) 0.130(6) Uani 1 1 d . . .
H99A H 0.5362 0.2609 0.2687 0.194 Uiso 1 1 calc R . .
H99B H 0.5584 0.2643 0.3248 0.194 Uiso 1 1 calc R . .
H99C H 0.5782 0.2015 0.2961 0.194 Uiso 1 1 calc R . .
C100 C 0.6758(6) 0.1693(10) 0.1870(7) 0.120(5) Uani 1 1 d . . .
H100 H 0.6928 0.1530 0.2202 0.144 Uiso 1 1 calc R . .
C101 C 0.6511(8) 0.1038(12) 0.1703(10) 0.234(15) Uani 1 1 d . . .
H10S H 0.6242 0.0984 0.1829 0.352 Uiso 1 1 calc R . .
H10T H 0.6728 0.0588 0.1798 0.352 Uiso 1 1 calc R . .
H10U H 0.6383 0.1065 0.1359 0.352 Uiso 1 1 calc R . .
C102 C 0.7191(6) 0.1881(10) 0.1715(6) 0.144(7) Uani 1 1 d . . .
H10M H 0.7352 0.1395 0.1675 0.216 Uiso 1 1 calc R . .
H10N H 0.7420 0.2207 0.1953 0.216 Uiso 1 1 calc R . .
H10O H 0.7082 0.2163 0.1415 0.216 Uiso 1 1 calc R . .
C103 C 0.5940(4) 0.4258(7) 0.1313(4) 0.071(3) Uani 1 1 d . . .
H10B H 0.5723 0.4637 0.1400 0.085 Uiso 1 1 calc R . .
C104 C 0.5672(5) 0.3924(9) 0.0851(5) 0.116(5) Uani 1 1 d . . .
H10D H 0.5576 0.4343 0.0617 0.174 Uiso 1 1 calc R . .
H10E H 0.5382 0.3656 0.0870 0.174 Uiso 1 1 calc R . .
H10F H 0.5880 0.3551 0.0759 0.174 Uiso 1 1 calc R . .
C105 C 0.6378(6) 0.4694(8) 0.1284(5) 0.114(5) Uani 1 1 d . . .
H10J H 0.6275 0.5094 0.1038 0.172 Uiso 1 1 calc R . .
H10K H 0.6600 0.4329 0.1208 0.172 Uiso 1 1 calc R . .
H10L H 0.6543 0.4945 0.1587 0.172 Uiso 1 1 calc R . .
C106 C 0.6343(6) 0.5831(8) 0.3475(5) 0.104(5) Uani 1 1 d . . .
H10C H 0.6116 0.5421 0.3291 0.125 Uiso 1 1 calc R . .
C107 C 0.6162(6) 0.6080(10) 0.3854(6) 0.130(6) Uani 1 1 d . . .
H10G H 0.6165 0.5636 0.4060 0.196 Uiso 1 1 calc R . .
H10H H 0.5829 0.6275 0.3719 0.196 Uiso 1 1 calc R . .
H10I H 0.6370 0.6497 0.4037 0.196 Uiso 1 1 calc R . .
C108 C 0.6842(7) 0.5469(10) 0.3649(6) 0.154(7) Uani 1 1 d . . .
H10P H 0.6844 0.5043 0.3868 0.231 Uiso 1 1 calc R . .
H10Q H 0.7080 0.5866 0.3811 0.231 Uiso 1 1 calc R . .
H10R H 0.6927 0.5262 0.3382 0.231 Uiso 1 1 calc R . .
C109 C 0.6910(8) 0.8541(12) 0.3207(8) 0.169(8) Uani 1 1 d . . .
H109 H 0.6920 0.8425 0.3536 0.203 Uiso 1 1 calc R . .
C110 C 0.7402(15) 0.840(2) 0.330(2) 0.65(6) Uani 1 1 d . . .
H11S H 0.7585 0.8880 0.3425 0.970 Uiso 1 1 calc R . .
H11T H 0.7461 0.8250 0.3010 0.970 Uiso 1 1 calc R . .
H11U H 0.7508 0.7983 0.3532 0.970 Uiso 1 1 calc R . .
C111 C 0.6603(14) 0.9216(16) 0.3162(16) 0.47(4) Uani 1 1 d . . .
H11P H 0.6803 0.9673 0.3295 0.700 Uiso 1 1 calc R . .
H11Q H 0.6372 0.9124 0.3332 0.700 Uiso 1 1 calc R . .
H11R H 0.6425 0.9310 0.2829 0.700 Uiso 1 1 calc R . .
C112 C 0.5791(5) 0.7049(7) 0.1831(4) 0.088(4) Uani 1 1 d . . .
H11I H 0.5584 0.6570 0.1773 0.105 Uiso 1 1 calc R . .
C113 C 0.6139(7) 0.6978(10) 0.1536(5) 0.137(6) Uani 1 1 d . . .
H11M H 0.6347 0.6519 0.1639 0.205 Uiso 1 1 calc R . .
H11N H 0.6341 0.7448 0.1580 0.205 Uiso 1 1 calc R . .
H11O H 0.5948 0.6923 0.1203 0.205 Uiso 1 1 calc R . .
C114 C 0.5453(6) 0.7756(8) 0.1664(5) 0.118(5) Uani 1 1 d . . .
H11J H 0.5235 0.7796 0.1852 0.178 Uiso 1 1 calc R . .
H11K H 0.5261 0.7688 0.1332 0.178 Uiso 1 1 calc R . .
H11L H 0.5648 0.8233 0.1702 0.178 Uiso 1 1 calc R . .
C115 C 0.4688(6) 0.2509(9) 0.1394(5) 0.119(6) Uani 1 1 d . . .
H11A H 0.4747 0.2981 0.1595 0.143 Uiso 1 1 calc R . .
H11B H 0.4429 0.2200 0.1459 0.143 Uiso 1 1 calc R . .
C116 C 0.5105(5) 0.2073(7) 0.1503(5) 0.094(4) Uani 1 1 d . . .
H11C H 0.5110 0.1669 0.1740 0.113 Uiso 1 1 calc R . .
H11D H 0.5395 0.2409 0.1628 0.113 Uiso 1 1 calc R . .
C117 C 0.5092(7) 0.1709(10) 0.1052(7) 0.151(7) Uani 1 1 d . . .
H11G H 0.4980 0.1161 0.1038 0.181 Uiso 1 1 calc R . .
H11H H 0.5420 0.1713 0.1020 0.181 Uiso 1 1 calc R . .
C118 C 0.4744(6) 0.2183(10) 0.0662(6) 0.126(6) Uani 1 1 d . . .
H11E H 0.4919 0.2459 0.0476 0.152 Uiso 1 1 calc R . .
H11F H 0.4492 0.1844 0.0450 0.152 Uiso 1 1 calc R . .
C119 C 0.4472(5) 0.5305(7) 0.1116(4) 0.088(4) Uani 1 1 d . . .
H11V H 0.4680 0.5056 0.1409 0.105 Uiso 1 1 calc R . .
H11W H 0.4148 0.5397 0.1145 0.105 Uiso 1 1 calc R . .
C120 C 0.4696(6) 0.6081(8) 0.1039(6) 0.118(6) Uani 1 1 d . . .
H12G H 0.4449 0.6500 0.0952 0.141 Uiso 1 1 calc R . .
H12H H 0.4962 0.6241 0.1325 0.141 Uiso 1 1 calc R . .
C121 C 0.4869(12) 0.5919(11) 0.0677(12) 0.28(2) Uani 1 1 d . . .
H12I H 0.5221 0.5803 0.0807 0.338 Uiso 1 1 calc R . .
H12J H 0.4829 0.6386 0.0473 0.338 Uiso 1 1 calc R . .
C122 C 0.4600(6) 0.5203(11) 0.0369(5) 0.132(7) Uani 1 1 d . . .
H12A H 0.4327 0.5373 0.0093 0.158 Uiso 1 1 calc R . .
H12B H 0.4825 0.4874 0.0264 0.158 Uiso 1 1 calc R . .
C123 C 0.3020(4) 0.3548(8) 0.0588(4) 0.086(4) Uani 1 1 d . . .
H12E H 0.3063 0.3123 0.0822 0.103 Uiso 1 1 calc R . .
H12F H 0.3054 0.4056 0.0753 0.103 Uiso 1 1 calc R . .
C124 C 0.2549(5) 0.3490(10) 0.0233(8) 0.147(7) Uani 1 1 d . . .
H12M H 0.2416 0.4017 0.0131 0.176 Uiso 1 1 calc R . .
H12N H 0.2321 0.3205 0.0356 0.176 Uiso 1 1 calc R . .
C125 C 0.2623(7) 0.3058(12) -0.0169(6) 0.138(7) Uani 1 1 d . . .
H12K H 0.2576 0.2490 -0.0138 0.166 Uiso 1 1 calc R . .
H12L H 0.2392 0.3241 -0.0471 0.166 Uiso 1 1 calc R . .
C126 C 0.3120(6) 0.3226(8) -0.0144(4) 0.092(4) Uani 1 1 d . . .
H12C H 0.3127 0.3644 -0.0369 0.111 Uiso 1 1 calc R . .
H12D H 0.3275 0.2753 -0.0221 0.111 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 N3 98.6(3) . . ?
N5 Mo1 N4 102.4(3) . . ?
N3 Mo1 N4 116.0(3) . . ?
N5 Mo1 N2 98.6(3) . . ?
N3 Mo1 N2 119.1(3) . . ?
N4 Mo1 N2 116.2(3) . . ?
N5 Mo1 N1 177.4(3) . . ?
N3 Mo1 N1 80.5(2) . . ?
N4 Mo1 N1 80.2(2) . . ?
N2 Mo1 N1 79.9(3) . . ?
C3 N1 C5 111.8(7) . . ?
C3 N1 C1 110.0(7) . . ?
C5 N1 C1 110.4(7) . . ?
C3 N1 Mo1 108.6(5) . . ?
C5 N1 Mo1 107.5(5) . . ?
C1 N1 Mo1 108.4(5) . . ?
C7 N2 C2 112.4(6) . . ?
C7 N2 Mo1 134.1(5) . . ?
C2 N2 Mo1 113.3(5) . . ?
C43 N3 C4 113.4(6) . . ?
C43 N3 Mo1 134.1(5) . . ?
C4 N3 Mo1 112.4(5) . . ?
C79 N4 C6 111.9(6) . . ?
C79 N4 Mo1 134.4(5) . . ?
C6 N4 Mo1 113.6(5) . . ?
N6 N5 Mo1 178.7(7) . . ?
N5 N6 Mg 171.5(7) . . ?
C115 O1 C118 106.4(10) . . ?
C115 O1 Mg 126.0(7) . . ?
C118 O1 Mg 127.5(9) . . ?
C119 O2 C122 110.8(11) . . ?
C119 O2 Mg 124.3(6) . . ?
C122 O2 Mg 124.7(9) . . ?
C123 O3 C126 107.8(9) . . ?
C123 O3 Mg 126.2(6) . . ?
C126 O3 Mg 126.0(8) . . ?
O1 Mg O2 120.0(3) . . ?
O1 Mg N6 88.4(3) . . ?
O2 Mg N6 86.8(3) . . ?
O1 Mg O3 114.2(3) . . ?
O2 Mg O3 125.3(3) . . ?
N6 Mg O3 87.9(3) . . ?
O1 Mg Br 92.3(3) . . ?
O2 Mg Br 93.3(2) . . ?
N6 Mg Br 179.1(3) . . ?
O3 Mg Br 91.3(2) . . ?
N1 C1 C2 108.2(7) . . ?
N2 C2 C1 108.9(7) . . ?
N1 C3 C4 110.6(7) . . ?
N3 C4 C3 109.1(6) . . ?
N1 C5 C6 108.4(8) . . ?
N4 C6 C5 107.4(7) . . ?
C8 C7 C12 120.1(7) . . ?
C8 C7 N2 122.7(8) . . ?
C12 C7 N2 116.9(7) . . ?
C9 C8 C7 120.9(8) . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 C13 120.3(8) . . ?
C10 C9 C13 119.1(8) . . ?
C9 C10 C11 119.8(9) . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 C19 120.3(7) . . ?
C10 C11 C19 119.7(8) . . ?
C11 C12 C7 118.7(7) . . ?
C18 C13 C14 119.4(9) . . ?
C18 C13 C9 119.5(9) . . ?
C14 C13 C9 121.0(9) . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 C25 121.7(9) . . ?
C15 C14 C25 118.3(10) . . ?
C16 C15 C14 120.7(11) . . ?
C15 C16 C17 121.8(10) . . ?
C15 C16 C28 119.7(12) . . ?
C17 C16 C28 118.5(12) . . ?
C16 C17 C18 118.3(10) . . ?
C13 C18 C17 119.7(10) . . ?
C13 C18 C31 122.4(8) . . ?
C17 C18 C31 117.9(10) . . ?
C20 C19 C24 119.1(9) . . ?
C20 C19 C11 122.1(8) . . ?
C24 C19 C11 118.8(8) . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 C34 119.0(9) . . ?
C19 C20 C34 121.1(10) . . ?
C22 C21 C20 121.6(10) . . ?
C23 C22 C21 119.1(10) . . ?
C23 C22 C37 119.9(12) . . ?
C21 C22 C37 120.9(11) . . ?
C22 C23 C24 122.6(10) . . ?
C23 C24 C19 117.6(9) . . ?
C23 C24 C40 119.2(9) . . ?
C19 C24 C40 123.1(8) . . ?
C14 C25 C26 113.5(10) . . ?
C14 C25 C27 110.7(9) . . ?
C26 C25 C27 110.3(11) . . ?
C29 C28 C30 110.9(13) . . ?
C29 C28 C16 117.0(12) . . ?
C30 C28 C16 109.8(10) . . ?
C32 C31 C33 110.0(11) . . ?
C32 C31 C18 110.6(8) . . ?
C33 C31 C18 114.2(10) . . ?
C20 C34 C35 112.4(9) . . ?
C20 C34 C36 108.0(11) . . ?
C35 C34 C36 111.4(10) . . ?
C38 C37 C39 128.3(18) . . ?
C38 C37 C22 118.5(17) . . ?
C39 C37 C22 112.3(15) . . ?
C41 C40 C24 112.5(8) . . ?
C41 C40 C42 110.5(8) . . ?
C24 C40 C42 110.2(8) . . ?
C44 C43 C48 118.8(7) . . ?
C44 C43 N3 118.9(7) . . ?
C48 C43 N3 122.2(7) . . ?
C45 C44 C43 120.6(8) . . ?
C44 C45 C46 120.3(7) . . ?
C44 C45 C49 120.5(8) . . ?
C46 C45 C49 118.8(7) . . ?
C47 C46 C45 121.0(8) . . ?
C46 C47 C48 119.1(8) . . ?
C46 C47 C55 118.2(7) . . ?
C48 C47 C55 122.4(7) . . ?
C43 C48 C47 120.3(7) . . ?
C54 C49 C50 116.5(8) . . ?
C54 C49 C45 123.2(8) . . ?
C50 C49 C45 120.2(7) . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 C61 120.4(8) . . ?
C49 C50 C61 119.2(7) . . ?
C50 C51 C52 122.7(9) . . ?
C53 C52 C51 117.1(8) . . ?
C53 C52 C64 121.6(9) . . ?
C51 C52 C64 121.2(9) . . ?
C52 C53 C54 122.2(9) . . ?
C53 C54 C49 121.1(9) . . ?
C53 C54 C67 118.3(8) . . ?
C49 C54 C67 120.6(8) . . ?
C56 C55 C60 118.9(8) . . ?
C56 C55 C47 123.9(8) . . ?
C60 C55 C47 117.2(8) . . ?
C57 C56 C55 119.0(9) . . ?
C57 C56 C70 121.5(9) . . ?
C55 C56 C70 119.3(8) . . ?
C56 C57 C58 124.7(10) . . ?
C57 C58 C59 116.8(9) . . ?
C57 C58 C73 121.0(11) . . ?
C59 C58 C73 122.2(11) . . ?
C58 C59 C60 121.5(10) . . ?
C59 C60 C55 118.8(9) . . ?
C59 C60 C76 118.3(9) . . ?
C55 C60 C76 122.8(8) . . ?
C63 C61 C50 111.3(8) . . ?
C63 C61 C62 110.9(10) . . ?
C50 C61 C62 109.8(8) . . ?
C65 C64 C52 111.4(9) . . ?
C65 C64 C66 115.6(11) . . ?
C52 C64 C66 110.4(10) . . ?
C69 C67 C54 113.3(9) . . ?
C69 C67 C68 110.1(10) . . ?
C54 C67 C68 113.1(9) . . ?
C72 C70 C56 111.0(9) . . ?
C72 C70 C71 109.5(8) . . ?
C56 C70 C71 113.1(8) . . ?
C75 C73 C74 109.0(14) . . ?
C75 C73 C58 117.1(12) . . ?
C74 C73 C58 107.0(12) . . ?
C60 C76 C77 112.4(8) . . ?
C60 C76 C78 109.7(10) . . ?
C77 C76 C78 113.1(9) . . ?
C84 C79 C80 116.6(8) . . ?
C84 C79 N4 124.0(8) . . ?
C80 C79 N4 119.0(8) . . ?
C79 C80 C81 120.6(8) . . ?
C82 C81 C80 119.7(8) . . ?
C82 C81 C85 118.3(8) . . ?
C80 C81 C85 121.6(8) . . ?
C83 C82 C81 119.9(8) . . ?
C84 C83 C82 119.8(8) . . ?
C84 C83 C91 118.2(8) . . ?
C82 C83 C91 121.8(8) . . ?
C83 C84 C79 123.1(8) . . ?
C86 C85 C90 120.5(9) . . ?
C86 C85 C81 119.0(8) . . ?
C90 C85 C81 120.4(8) . . ?
C85 C86 C87 118.3(10) . . ?
C85 C86 C97 124.4(10) . . ?
C87 C86 C97 117.3(9) . . ?
C88 C87 C86 121.8(10) . . ?
C89 C88 C87 117.2(10) . . ?
C89 C88 C100 122.9(12) . . ?
C87 C88 C100 119.9(12) . . ?
C88 C89 C90 124.6(10) . . ?
C89 C90 C85 117.4(9) . . ?
C89 C90 C103 120.5(9) . . ?
C85 C90 C103 122.0(9) . . ?
C92 C91 C96 119.7(9) . . ?
C92 C91 C83 118.6(9) . . ?
C96 C91 C83 121.6(9) . . ?
C91 C92 C93 118.8(11) . . ?
C91 C92 C106 121.1(10) . . ?
C93 C92 C106 120.0(11) . . ?
C94 C93 C92 121.8(13) . . ?
C95 C94 C93 120.4(12) . . ?
C95 C94 C109 120.2(15) . . ?
C93 C94 C109 119.3(15) . . ?
C94 C95 C96 121.8(11) . . ?
C91 C96 C95 117.4(11) . . ?
C91 C96 C112 122.0(10) . . ?
C95 C96 C112 120.6(11) . . ?
C86 C97 C98 112.2(10) . . ?
C86 C97 C99 113.2(11) . . ?
C98 C97 C99 112.5(11) . . ?
C101 C100 C88 119.9(14) . . ?
C101 C100 C102 117.5(17) . . ?
C88 C100 C102 113.7(14) . . ?
C104 C103 C105 109.9(10) . . ?
C104 C103 C90 112.1(10) . . ?
C105 C103 C90 109.9(10) . . ?
C107 C106 C108 113.5(13) . . ?
C107 C106 C92 112.6(13) . . ?
C108 C106 C92 109.4(13) . . ?
C110 C109 C111 136(2) . . ?
C110 C109 C94 109(2) . . ?
C111 C109 C94 112.8(19) . . ?
C96 C112 C114 112.2(11) . . ?
C96 C112 C113 111.3(12) . . ?
C114 C112 C113 110.0(11) . . ?
C116 C115 O1 111.1(12) . . ?
C115 C116 C117 104.6(13) . . ?
C116 C117 C118 107.2(13) . . ?
O1 C118 C117 104.6(13) . . ?
O2 C119 C120 108.5(11) . . ?
C121 C120 C119 103.3(14) . . ?
C120 C121 C122 112.4(16) . . ?
O2 C122 C121 99.4(12) . . ?
C124 C123 O3 106.4(12) . . ?
C123 C124 C125 106.4(14) . . ?
C126 C125 C124 105.2(14) . . ?
C125 C126 O3 106.7(12) . . ?
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 1.863(7) . ?
Mo1 N3 2.026(6) . ?
Mo1 N4 2.029(6) . ?
Mo1 N2 2.035(6) . ?
Mo1 N1 2.241(6) . ?
N1 C3 1.454(10) . ?
N1 C5 1.487(11) . ?
N1 C1 1.492(10) . ?
N2 C7 1.412(9) . ?
N2 C2 1.482(10) . ?
N3 C43 1.420(10) . ?
N3 C4 1.503(9) . ?
N4 C79 1.414(10) . ?
N4 C6 1.463(10) . ?
N5 N6 1.156(8) . ?
N6 Mg 2.073(8) . ?
O1 C115 1.443(14) . ?
O1 C118 1.464(13) . ?
O1 Mg 2.052(9) . ?
O2 C119 1.449(13) . ?
O2 C122 1.464(12) . ?
O2 Mg 2.073(8) . ?
O3 C123 1.463(12) . ?
O3 C126 1.478(12) . ?
O3 Mg 2.076(8) . ?
Mg Br 2.430(4) . ?
C1 C2 1.521(12) . ?
C3 C4 1.515(11) . ?
C5 C6 1.553(12) . ?
C7 C8 1.380(11) . ?
C7 C12 1.409(11) . ?
C8 C9 1.372(11) . ?
C9 C10 1.389(12) . ?
C9 C13 1.509(11) . ?
C10 C11 1.408(12) . ?
C11 C12 1.405(12) . ?
C11 C19 1.522(12) . ?
C13 C18 1.384(13) . ?
C13 C14 1.397(13) . ?
C14 C15 1.415(13) . ?
C14 C25 1.506(14) . ?
C15 C16 1.338(14) . ?
C16 C17 1.386(15) . ?
C16 C28 1.543(14) . ?
C17 C18 1.454(13) . ?
C18 C31 1.534(14) . ?
C19 C20 1.410(12) . ?
C19 C24 1.425(12) . ?
C20 C21 1.372(13) . ?
C20 C34 1.505(14) . ?
C21 C22 1.370(14) . ?
C22 C23 1.369(14) . ?
C22 C37 1.566(15) . ?
C23 C24 1.391(13) . ?
C24 C40 1.526(13) . ?
C25 C26 1.543(15) . ?
C25 C27 1.553(16) . ?
C28 C29 1.425(18) . ?
C28 C30 1.516(17) . ?
C31 C32 1.526(15) . ?
C31 C33 1.534(15) . ?
C34 C35 1.533(16) . ?
C34 C36 1.594(16) . ?
C37 C38 1.25(2) . ?
C37 C39 1.40(2) . ?
C40 C41 1.519(13) . ?
C40 C42 1.538(13) . ?
C43 C44 1.388(10) . ?
C43 C48 1.402(11) . ?
C44 C45 1.379(11) . ?
C45 C46 1.383(11) . ?
C45 C49 1.501(11) . ?
C46 C47 1.366(11) . ?
C47 C48 1.413(11) . ?
C47 C55 1.510(12) . ?
C49 C54 1.414(12) . ?
C49 C50 1.433(12) . ?
C50 C51 1.351(11) . ?
C50 C61 1.556(12) . ?
C51 C52 1.414(13) . ?
C52 C53 1.369(13) . ?
C52 C64 1.522(13) . ?
C53 C54 1.381(12) . ?
C54 C67 1.524(13) . ?
C55 C56 1.395(12) . ?
C55 C60 1.423(13) . ?
C56 C57 1.358(12) . ?
C56 C70 1.515(13) . ?
C57 C58 1.372(14) . ?
C58 C59 1.392(14) . ?
C58 C73 1.513(15) . ?
C59 C60 1.401(13) . ?
C60 C76 1.524(13) . ?
C61 C63 1.513(13) . ?
C61 C62 1.560(15) . ?
C64 C65 1.474(16) . ?
C64 C66 1.541(16) . ?
C67 C69 1.495(14) . ?
C67 C68 1.529(14) . ?
C70 C72 1.515(13) . ?
C70 C71 1.556(13) . ?
C73 C75 1.461(18) . ?
C73 C74 1.50(2) . ?
C76 C77 1.538(15) . ?
C76 C78 1.557(15) . ?
C79 C84 1.391(11) . ?
C79 C80 1.397(11) . ?
C80 C81 1.398(12) . ?
C81 C82 1.388(12) . ?
C81 C85 1.524(12) . ?
C82 C83 1.363(11) . ?
C83 C84 1.361(11) . ?
C83 C91 1.523(12) . ?
C85 C86 1.380(13) . ?
C85 C90 1.409(12) . ?
C86 C87 1.429(14) . ?
C86 C97 1.490(15) . ?
C87 C88 1.388(15) . ?
C88 C89 1.346(15) . ?
C88 C100 1.473(17) . ?
C89 C90 1.402(14) . ?
C90 C103 1.532(14) . ?
C91 C92 1.405(14) . ?
C91 C96 1.416(14) . ?
C92 C93 1.409(16) . ?
C92 C106 1.560(17) . ?
C93 C94 1.352(18) . ?
C94 C95 1.343(17) . ?
C94 C109 1.56(2) . ?
C95 C96 1.440(15) . ?
C96 C112 1.484(15) . ?
C97 C98 1.529(16) . ?
C97 C99 1.543(17) . ?
C100 C101 1.34(2) . ?
C100 C102 1.517(19) . ?
C103 C104 1.469(16) . ?
C103 C105 1.504(16) . ?
C106 C107 1.468(19) . ?
C106 C108 1.51(2) . ?
C109 C110 1.39(4) . ?
C109 C111 1.44(4) . ?
C112 C114 1.536(17) . ?
C112 C113 1.552(18) . ?
C115 C116 1.374(15) . ?
C116 C117 1.482(19) . ?
C117 C118 1.51(2) . ?
C119 C120 1.530(16) . ?
C120 C121 1.37(2) . ?
C121 C122 1.58(3) . ?
C123 C124 1.442(17) . ?
C124 C125 1.49(2) . ?
C125 C126 1.453(19) . ?
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 C3 -75(6) . . . . ?
N3 Mo1 N1 C3 -7.5(5) . . . . ?
N4 Mo1 N1 C3 111.3(6) . . . . ?
N2 Mo1 N1 C3 -129.6(6) . . . . ?
N5 Mo1 N1 C5 163(6) . . . . ?
N3 Mo1 N1 C5 -128.7(6) . . . . ?
N4 Mo1 N1 C5 -9.9(5) . . . . ?
N2 Mo1 N1 C5 109.2(6) . . . . ?
N5 Mo1 N1 C1 44(6) . . . . ?
N3 Mo1 N1 C1 112.0(6) . . . . ?
N4 Mo1 N1 C1 -129.3(6) . . . . ?
N2 Mo1 N1 C1 -10.2(5) . . . . ?
N5 Mo1 N2 C7 -21.5(8) . . . . ?
N3 Mo1 N2 C7 83.4(8) . . . . ?
N4 Mo1 N2 C7 -130.0(7) . . . . ?
N1 Mo1 N2 C7 156.4(8) . . . . ?
N5 Mo1 N2 C2 164.2(6) . . . . ?
N3 Mo1 N2 C2 -90.9(6) . . . . ?
N4 Mo1 N2 C2 55.7(6) . . . . ?
N1 Mo1 N2 C2 -17.9(6) . . . . ?
N5 Mo1 N3 C43 -25.2(8) . . . . ?
N4 Mo1 N3 C43 83.2(7) . . . . ?
N2 Mo1 N3 C43 -130.1(7) . . . . ?
N1 Mo1 N3 C43 157.2(7) . . . . ?
N5 Mo1 N3 C4 159.1(5) . . . . ?
N4 Mo1 N3 C4 -92.6(5) . . . . ?
N2 Mo1 N3 C4 54.1(6) . . . . ?
N1 Mo1 N3 C4 -18.5(5) . . . . ?
N5 Mo1 N4 C79 -22.7(8) . . . . ?
N3 Mo1 N4 C79 -128.8(7) . . . . ?
N2 Mo1 N4 C79 83.5(8) . . . . ?
N1 Mo1 N4 C79 157.0(8) . . . . ?
N5 Mo1 N4 C6 160.6(5) . . . . ?
N3 Mo1 N4 C6 54.5(6) . . . . ?
N2 Mo1 N4 C6 -93.1(6) . . . . ?
N1 Mo1 N4 C6 -19.7(5) . . . . ?
N3 Mo1 N5 N6 -131(30) . . . . ?
N4 Mo1 N5 N6 110(30) . . . . ?
N2 Mo1 N5 N6 -9(30) . . . . ?
N1 Mo1 N5 N6 -63(32) . . . . ?
Mo1 N5 N6 Mg -96(30) . . . . ?
C115 O1 Mg O2 76.5(11) . . . . ?
C118 O1 Mg O2 -99.1(10) . . . . ?
C115 O1 Mg N6 -8.9(11) . . . . ?
C118 O1 Mg N6 175.5(10) . . . . ?
C115 O1 Mg O3 -95.9(11) . . . . ?
C118 O1 Mg O3 88.5(11) . . . . ?
C115 O1 Mg Br 171.7(11) . . . . ?
C118 O1 Mg Br -3.9(10) . . . . ?
C119 O2 Mg O1 -88.2(9) . . . . ?
C122 O2 Mg O1 97.8(9) . . . . ?
C119 O2 Mg N6 -1.8(9) . . . . ?
C122 O2 Mg N6 -175.9(9) . . . . ?
C119 O2 Mg O3 83.3(9) . . . . ?
C122 O2 Mg O3 -90.7(9) . . . . ?
C119 O2 Mg Br 177.3(8) . . . . ?
C122 O2 Mg Br 3.2(9) . . . . ?
N5 N6 Mg O1 76(5) . . . . ?
N5 N6 Mg O2 -45(5) . . . . ?
N5 N6 Mg O3 -170(5) . . . . ?
N5 N6 Mg Br -147(17) . . . . ?
C123 O3 Mg O1 92.6(9) . . . . ?
C126 O3 Mg O1 -87.7(8) . . . . ?
C123 O3 Mg O2 -79.3(9) . . . . ?
C126 O3 Mg O2 100.4(8) . . . . ?
C123 O3 Mg N6 5.3(9) . . . . ?
C126 O3 Mg N6 -175.0(8) . . . . ?
C123 O3 Mg Br -174.3(8) . . . . ?
C126 O3 Mg Br 5.4(8) . . . . ?
C3 N1 C1 C2 153.5(7) . . . . ?
C5 N1 C1 C2 -82.6(8) . . . . ?
Mo1 N1 C1 C2 34.9(8) . . . . ?
C7 N2 C2 C1 -132.5(7) . . . . ?
Mo1 N2 C2 C1 43.1(8) . . . . ?
N1 C1 C2 N2 -51.0(9) . . . . ?
C5 N1 C3 C4 150.1(7) . . . . ?
C1 N1 C3 C4 -86.8(8) . . . . ?
Mo1 N1 C3 C4 31.6(8) . . . . ?
C43 N3 C4 C3 -135.3(7) . . . . ?
Mo1 N3 C4 C3 41.4(8) . . . . ?
N1 C3 C4 N3 -48.0(9) . . . . ?
C3 N1 C5 C6 -83.9(8) . . . . ?
C1 N1 C5 C6 153.3(7) . . . . ?
Mo1 N1 C5 C6 35.3(7) . . . . ?
C79 N4 C6 C5 -132.8(7) . . . . ?
Mo1 N4 C6 C5 44.7(8) . . . . ?
N1 C5 C6 N4 -52.4(9) . . . . ?
C2 N2 C7 C8 -31.6(11) . . . . ?
Mo1 N2 C7 C8 154.1(7) . . . . ?
C2 N2 C7 C12 142.8(7) . . . . ?
Mo1 N2 C7 C12 -31.6(11) . . . . ?
C12 C7 C8 C9 -5.9(13) . . . . ?
N2 C7 C8 C9 168.2(8) . . . . ?
C7 C8 C9 C10 0.9(14) . . . . ?
C7 C8 C9 C13 -174.0(9) . . . . ?
C8 C9 C10 C11 2.3(14) . . . . ?
C13 C9 C10 C11 177.2(9) . . . . ?
C9 C10 C11 C12 -0.4(13) . . . . ?
C9 C10 C11 C19 -175.9(8) . . . . ?
C10 C11 C12 C7 -4.5(12) . . . . ?
C19 C11 C12 C7 170.9(7) . . . . ?
C8 C7 C12 C11 7.7(12) . . . . ?
N2 C7 C12 C11 -166.8(7) . . . . ?
C8 C9 C13 C18 -90.9(11) . . . . ?
C10 C9 C13 C18 94.2(11) . . . . ?
C8 C9 C13 C14 88.4(12) . . . . ?
C10 C9 C13 C14 -86.5(12) . . . . ?
C18 C13 C14 C15 1.5(15) . . . . ?
C9 C13 C14 C15 -177.8(9) . . . . ?
C18 C13 C14 C25 -176.8(9) . . . . ?
C9 C13 C14 C25 3.9(15) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C25 C14 C15 C16 178.9(10) . . . . ?
C14 C15 C16 C17 -2.7(17) . . . . ?
C14 C15 C16 C28 176.9(10) . . . . ?
C15 C16 C17 C18 2.6(16) . . . . ?
C28 C16 C17 C18 -177.0(10) . . . . ?
C14 C13 C18 C17 -1.5(14) . . . . ?
C9 C13 C18 C17 177.8(8) . . . . ?
C14 C13 C18 C31 176.9(9) . . . . ?
C9 C13 C18 C31 -3.9(14) . . . . ?
C16 C17 C18 C13 -0.5(14) . . . . ?
C16 C17 C18 C31 -178.9(10) . . . . ?
C12 C11 C19 C20 123.4(9) . . . . ?
C10 C11 C19 C20 -61.2(12) . . . . ?
C12 C11 C19 C24 -57.2(11) . . . . ?
C10 C11 C19 C24 118.3(9) . . . . ?
C24 C19 C20 C21 -0.1(14) . . . . ?
C11 C19 C20 C21 179.3(8) . . . . ?
C24 C19 C20 C34 176.1(9) . . . . ?
C11 C19 C20 C34 -4.5(14) . . . . ?
C19 C20 C21 C22 -2.7(16) . . . . ?
C34 C20 C21 C22 -179.0(10) . . . . ?
C20 C21 C22 C23 4.0(17) . . . . ?
C20 C21 C22 C37 -179.5(12) . . . . ?
C21 C22 C23 C24 -2.5(17) . . . . ?
C37 C22 C23 C24 -179.0(12) . . . . ?
C22 C23 C24 C19 -0.2(15) . . . . ?
C22 C23 C24 C40 -176.4(10) . . . . ?
C20 C19 C24 C23 1.5(13) . . . . ?
C11 C19 C24 C23 -177.9(8) . . . . ?
C20 C19 C24 C40 177.5(9) . . . . ?
C11 C19 C24 C40 -1.9(12) . . . . ?
C13 C14 C25 C26 -137.4(11) . . . . ?
C15 C14 C25 C26 44.3(14) . . . . ?
C13 C14 C25 C27 98.0(12) . . . . ?
C15 C14 C25 C27 -80.3(12) . . . . ?
C15 C16 C28 C29 151.5(13) . . . . ?
C17 C16 C28 C29 -28.8(18) . . . . ?
C15 C16 C28 C30 -80.9(17) . . . . ?
C17 C16 C28 C30 98.7(16) . . . . ?
C13 C18 C31 C32 -98.7(11) . . . . ?
C17 C18 C31 C32 79.6(11) . . . . ?
C13 C18 C31 C33 136.5(10) . . . . ?
C17 C18 C31 C33 -45.1(13) . . . . ?
C21 C20 C34 C35 58.0(14) . . . . ?
C19 C20 C34 C35 -118.2(12) . . . . ?
C21 C20 C34 C36 -65.3(13) . . . . ?
C19 C20 C34 C36 118.5(11) . . . . ?
C23 C22 C37 C38 96(3) . . . . ?
C21 C22 C37 C38 -80(3) . . . . ?
C23 C22 C37 C39 -74(2) . . . . ?
C21 C22 C37 C39 110.0(19) . . . . ?
C23 C24 C40 C41 51.2(12) . . . . ?
C19 C24 C40 C41 -124.7(10) . . . . ?
C23 C24 C40 C42 -72.6(11) . . . . ?
C19 C24 C40 C42 111.5(10) . . . . ?
C4 N3 C43 C44 145.9(7) . . . . ?
Mo1 N3 C43 C44 -29.8(11) . . . . ?
C4 N3 C43 C48 -28.7(10) . . . . ?
Mo1 N3 C43 C48 155.6(6) . . . . ?
C48 C43 C44 C45 2.6(11) . . . . ?
N3 C43 C44 C45 -172.2(7) . . . . ?
C43 C44 C45 C46 -1.3(12) . . . . ?
C43 C44 C45 C49 170.7(7) . . . . ?
C44 C45 C46 C47 -1.4(13) . . . . ?
C49 C45 C46 C47 -173.6(7) . . . . ?
C45 C46 C47 C48 2.7(12) . . . . ?
C45 C46 C47 C55 175.9(8) . . . . ?
C44 C43 C48 C47 -1.3(11) . . . . ?
N3 C43 C48 C47 173.3(7) . . . . ?
C46 C47 C48 C43 -1.4(12) . . . . ?
C55 C47 C48 C43 -174.2(8) . . . . ?
C44 C45 C49 C54 115.8(10) . . . . ?
C46 C45 C49 C54 -72.1(11) . . . . ?
C44 C45 C49 C50 -69.3(10) . . . . ?
C46 C45 C49 C50 102.8(10) . . . . ?
C54 C49 C50 C51 -2.0(13) . . . . ?
C45 C49 C50 C51 -177.3(8) . . . . ?
C54 C49 C50 C61 175.6(8) . . . . ?
C45 C49 C50 C61 0.4(12) . . . . ?
C49 C50 C51 C52 0.3(14) . . . . ?
C61 C50 C51 C52 -177.3(9) . . . . ?
C50 C51 C52 C53 1.0(15) . . . . ?
C50 C51 C52 C64 -176.8(9) . . . . ?
C51 C52 C53 C54 -0.5(15) . . . . ?
C64 C52 C53 C54 177.3(9) . . . . ?
C52 C53 C54 C49 -1.3(15) . . . . ?
C52 C53 C54 C67 177.7(9) . . . . ?
C50 C49 C54 C53 2.5(13) . . . . ?
C45 C49 C54 C53 177.6(8) . . . . ?
C50 C49 C54 C67 -176.5(8) . . . . ?
C45 C49 C54 C67 -1.4(13) . . . . ?
C46 C47 C55 C56 -87.4(10) . . . . ?
C48 C47 C55 C56 85.5(11) . . . . ?
C46 C47 C55 C60 91.8(10) . . . . ?
C48 C47 C55 C60 -95.3(10) . . . . ?
C60 C55 C56 C57 -6.1(12) . . . . ?
C47 C55 C56 C57 173.1(8) . . . . ?
C60 C55 C56 C70 178.7(8) . . . . ?
C47 C55 C56 C70 -2.0(12) . . . . ?
C55 C56 C57 C58 3.1(15) . . . . ?
C70 C56 C57 C58 178.1(10) . . . . ?
C56 C57 C58 C59 0.9(16) . . . . ?
C56 C57 C58 C73 179.7(10) . . . . ?
C57 C58 C59 C60 -1.9(16) . . . . ?
C73 C58 C59 C60 179.4(11) . . . . ?
C58 C59 C60 C55 -1.2(15) . . . . ?
C58 C59 C60 C76 -178.5(10) . . . . ?
C56 C55 C60 C59 5.2(13) . . . . ?
C47 C55 C60 C59 -174.0(8) . . . . ?
C56 C55 C60 C76 -177.6(8) . . . . ?
C47 C55 C60 C76 3.1(13) . . . . ?
C51 C50 C61 C63 47.8(13) . . . . ?
C49 C50 C61 C63 -129.8(9) . . . . ?
C51 C50 C61 C62 -75.4(11) . . . . ?
C49 C50 C61 C62 107.0(10) . . . . ?
C53 C52 C64 C65 -77.6(14) . . . . ?
C51 C52 C64 C65 100.1(12) . . . . ?
C53 C52 C64 C66 52.2(14) . . . . ?
C51 C52 C64 C66 -130.0(11) . . . . ?
C53 C54 C67 C69 -62.5(12) . . . . ?
C49 C54 C67 C69 116.5(11) . . . . ?
C53 C54 C67 C68 63.6(12) . . . . ?
C49 C54 C67 C68 -117.4(10) . . . . ?
C57 C56 C70 C72 -78.3(11) . . . . ?
C55 C56 C70 C72 96.7(10) . . . . ?
C57 C56 C70 C71 45.2(12) . . . . ?
C55 C56 C70 C71 -139.8(8) . . . . ?
C57 C58 C73 C75 -148.0(13) . . . . ?
C59 C58 C73 C75 30.7(18) . . . . ?
C57 C58 C73 C74 89.4(17) . . . . ?
C59 C58 C73 C74 -92.0(17) . . . . ?
C59 C60 C76 C77 -54.5(12) . . . . ?
C55 C60 C76 C77 128.4(10) . . . . ?
C59 C60 C76 C78 72.3(12) . . . . ?
C55 C60 C76 C78 -104.8(11) . . . . ?
C6 N4 C79 C84 -30.8(11) . . . . ?
Mo1 N4 C79 C84 152.4(7) . . . . ?
C6 N4 C79 C80 141.5(8) . . . . ?
Mo1 N4 C79 C80 -35.2(11) . . . . ?
C84 C79 C80 C81 4.4(12) . . . . ?
N4 C79 C80 C81 -168.5(8) . . . . ?
C79 C80 C81 C82 -3.5(13) . . . . ?
C79 C80 C81 C85 169.5(8) . . . . ?
C80 C81 C82 C83 3.1(13) . . . . ?
C85 C81 C82 C83 -170.1(8) . . . . ?
C81 C82 C83 C84 -3.8(13) . . . . ?
C81 C82 C83 C91 171.9(8) . . . . ?
C82 C83 C84 C79 5.1(13) . . . . ?
C91 C83 C84 C79 -170.8(8) . . . . ?
C80 C79 C84 C83 -5.3(12) . . . . ?
N4 C79 C84 C83 167.2(8) . . . . ?
C82 C81 C85 C86 105.4(10) . . . . ?
C80 C81 C85 C86 -67.7(12) . . . . ?
C82 C81 C85 C90 -70.8(12) . . . . ?
C80 C81 C85 C90 116.2(10) . . . . ?
C90 C85 C86 C87 -3.4(15) . . . . ?
C81 C85 C86 C87 -179.6(9) . . . . ?
C90 C85 C86 C97 176.4(10) . . . . ?
C81 C85 C86 C97 0.3(15) . . . . ?
C85 C86 C87 C88 3.8(17) . . . . ?
C97 C86 C87 C88 -176.1(11) . . . . ?
C86 C87 C88 C89 -2.1(18) . . . . ?
C86 C87 C88 C100 179.9(12) . . . . ?
C87 C88 C89 C90 0.2(19) . . . . ?
C100 C88 C89 C90 178.1(12) . . . . ?
C88 C89 C90 C85 0.1(18) . . . . ?
C88 C89 C90 C103 -178.6(12) . . . . ?
C86 C85 C90 C89 1.6(15) . . . . ?
C81 C85 C90 C89 177.7(9) . . . . ?
C86 C85 C90 C103 -179.7(10) . . . . ?
C81 C85 C90 C103 -3.7(15) . . . . ?
C84 C83 C91 C92 88.7(11) . . . . ?
C82 C83 C91 C92 -87.0(11) . . . . ?
C84 C83 C91 C96 -95.9(11) . . . . ?
C82 C83 C91 C96 88.3(12) . . . . ?
C96 C91 C92 C93 4.9(17) . . . . ?
C83 C91 C92 C93 -179.6(10) . . . . ?
C96 C91 C92 C106 -179.4(12) . . . . ?
C83 C91 C92 C106 -3.9(16) . . . . ?
C91 C92 C93 C94 -6(2) . . . . ?
C106 C92 C93 C94 178.7(14) . . . . ?
C92 C93 C94 C95 4(2) . . . . ?
C92 C93 C94 C109 178.9(15) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
C109 C94 C95 C96 -176.3(15) . . . . ?
C92 C91 C96 C95 -2.5(16) . . . . ?
C83 C91 C96 C95 -177.9(10) . . . . ?
C92 C91 C96 C112 176.3(11) . . . . ?
C83 C91 C96 C112 1.0(16) . . . . ?
C94 C95 C96 C91 0.6(19) . . . . ?
C94 C95 C96 C112 -178.3(13) . . . . ?
C85 C86 C97 C98 -123.1(12) . . . . ?
C87 C86 C97 C98 56.8(15) . . . . ?
C85 C86 C97 C99 108.3(13) . . . . ?
C87 C86 C97 C99 -71.8(13) . . . . ?
C89 C88 C100 C101 -97(2) . . . . ?
C87 C88 C100 C101 81(2) . . . . ?
C89 C88 C100 C102 50(2) . . . . ?
C87 C88 C100 C102 -132.2(15) . . . . ?
C89 C90 C103 C104 52.9(15) . . . . ?
C85 C90 C103 C104 -125.7(12) . . . . ?
C89 C90 C103 C105 -69.6(14) . . . . ?
C85 C90 C103 C105 111.8(11) . . . . ?
C91 C92 C106 C107 -117.3(13) . . . . ?
C93 C92 C106 C107 58.4(17) . . . . ?
C91 C92 C106 C108 115.6(13) . . . . ?
C93 C92 C106 C108 -68.7(17) . . . . ?
C95 C94 C109 C110 -107(4) . . . . ?
C93 C94 C109 C110 78(4) . . . . ?
C95 C94 C109 C111 62(3) . . . . ?
C93 C94 C109 C111 -114(3) . . . . ?
C91 C96 C112 C114 125.5(12) . . . . ?
C95 C96 C112 C114 -55.7(16) . . . . ?
C91 C96 C112 C113 -110.7(13) . . . . ?
C95 C96 C112 C113 68.2(15) . . . . ?
C118 O1 C115 C116 22.3(17) . . . . ?
Mg O1 C115 C116 -154.0(9) . . . . ?
O1 C115 C116 C117 -26.1(18) . . . . ?
C115 C116 C117 C118 19.7(19) . . . . ?
C115 O1 C118 C117 -8.4(16) . . . . ?
Mg O1 C118 C117 167.9(10) . . . . ?
C116 C117 C118 O1 -6.6(18) . . . . ?
C122 O2 C119 C120 -1.8(14) . . . . ?
Mg O2 C119 C120 -176.5(8) . . . . ?
O2 C119 C120 C121 -13(2) . . . . ?
C119 C120 C121 C122 23(3) . . . . ?
C119 O2 C122 C121 14.0(17) . . . . ?
Mg O2 C122 C121 -171.3(13) . . . . ?
C120 C121 C122 O2 -24(3) . . . . ?
C126 O3 C123 C124 -11.1(14) . . . . ?
Mg O3 C123 C124 168.7(9) . . . . ?
O3 C123 C124 C125 24.0(18) . . . . ?
C123 C124 C125 C126 -28(2) . . . . ?
C124 C125 C126 O3 20.8(18) . . . . ?
C123 O3 C126 C125 -6.5(14) . . . . ?
Mg O3 C126 C125 173.8(10) . . . . ?
