#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:25:18 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127603.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_4127603
loop_
_publ_author_name
'Yuvaraj, K.'
'Douair, Iskander'
'Paparo, Albert'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Reductive Trimerization of CO to the Deltate Dianion Using Activated
 Magnesium(I) Compounds.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8764
_journal_page_last               8768
_journal_paper_doi               10.1021/jacs.9b04085
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C142 H194 Mg4 N12 O6'
_chemical_formula_weight         2262.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                110.59(3)
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                107.64(3)
_cell_formula_units_Z            2
_cell_length_a                   14.870(3)
_cell_length_b                   22.510(5)
_cell_length_c                   23.060(5)
_cell_measurement_reflns_used    165331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.92
_cell_volume                     6775(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            165331
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         26459
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²+3.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20864
_reflns_number_total             26459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04085_si_007.cif
_cod_data_source_block           Cj1357
_cod_database_code               4127603
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.02797(5) 0.27467(3) 0.47619(3) 0.02778(14) Uani 1 1 d . . . . .
O1 O -0.04056(10) 0.18541(7) 0.46442(7) 0.0349(3) Uani 1 1 d . . . . .
N1 N -0.12175(12) 0.31693(8) 0.52485(8) 0.0305(3) Uani 1 1 d . . . . .
C1 C -0.02898(13) 0.13317(9) 0.46931(9) 0.0279(4) Uani 1 1 d . . . . .
Mg2 Mg -0.11960(4) 0.01331(3) 0.58779(3) 0.02710(14) Uani 1 1 d . . . . .
O2 O 0.06781(11) 0.05662(7) 0.41902(7) 0.0379(3) Uani 1 1 d . . . . .
N2 N -0.07143(12) 0.28806(8) 0.39691(8) 0.0311(3) Uani 1 1 d . . . . .
C2 C 0.01321(13) 0.08326(9) 0.45170(9) 0.0280(4) Uani 1 1 d . . . . .
Mg3 Mg 0.56602(5) 0.22890(3) 1.00078(3) 0.02674(14) Uani 1 1 d . . . . .
N3 N 0.19871(12) 0.32738(8) 0.53552(7) 0.0307(3) Uani 1 1 d . . . . .
C3 C -0.04483(13) 0.08630(9) 0.49771(9) 0.0278(4) Uani 1 1 d . . . . .
Mg4 Mg 0.64028(4) 0.52138(3) 0.92420(3) 0.02581(13) Uani 1 1 d . . . . .
O4 O 0.57700(10) 0.31713(7) 1.01085(7) 0.0350(3) Uani 1 1 d . . . . .
N4 N 0.15656(12) 0.40993(8) 0.53593(8) 0.0325(4) Uani 1 1 d . . . . .
C4 C -0.22869(17) 0.38472(12) 0.54433(12) 0.0449(5) Uani 1 1 d . . . . .
H4A H -0.260389 0.356844 0.566823 0.067 Uiso 1 1 calc R U . . .
H4B H -0.277243 0.388122 0.516422 0.067 Uiso 1 1 calc R U . . .
H4C H -0.190115 0.429995 0.574787 0.067 Uiso 1 1 calc R U . . .
O5 O 0.41819(10) 0.41211(7) 1.04406(7) 0.0353(3) Uani 1 1 d . . . . .
N5 N -0.26470(11) -0.02450(8) 0.57981(7) 0.0287(3) Uani 1 1 d . . . . .
C5 C -0.16418(14) 0.35252(10) 0.50559(10) 0.0347(4) Uani 1 1 d . . . . .
O6 O 0.60972(10) 0.45338(7) 0.95763(7) 0.0357(3) Uani 1 1 d . . . . .
N6 N -0.10235(11) 0.08123(8) 0.67827(7) 0.0290(3) Uani 1 1 d . . . . .
C6 C -0.15461(15) 0.36297(10) 0.44907(10) 0.0359(4) Uani 1 1 d . . . . .
H6 H -0.176706 0.397151 0.445436 0.043 Uiso 1 1 calc R U . . .
N7 N 0.64657(11) 0.18875(8) 0.93840(7) 0.0281(3) Uani 1 1 d . . . . .
C7 C -0.11741(14) 0.33044(10) 0.39759(10) 0.0336(4) Uani 1 1 d . . . . .
N8 N 0.63063(12) 0.21499(8) 1.07395(7) 0.0301(3) Uani 1 1 d . . . . .
C8 C -0.13498(17) 0.34434(11) 0.33905(11) 0.0412(5) Uani 1 1 d . . . . .
H8A H -0.075077 0.354906 0.322788 0.062 Uiso 1 1 calc R U . . .
H8B H -0.157734 0.382773 0.349579 0.062 Uiso 1 1 calc R U . . .
H8C H -0.183484 0.304316 0.306940 0.062 Uiso 1 1 calc R U . . .
N9 N 0.38565(12) 0.09214(8) 0.95698(8) 0.0322(4) Uani 1 1 d . . . . .
C9 C -0.14196(14) 0.30703(10) 0.58141(10) 0.0321(4) Uani 1 1 d . . . . .
N10 N 0.33389(12) 0.17226(8) 0.96269(7) 0.0305(3) Uani 1 1 d . . . . .
C10 C -0.20648(14) 0.24378(10) 0.57646(10) 0.0336(4) Uani 1 1 d . . . . .
N11 N 0.78409(11) 0.56341(8) 0.92712(7) 0.0271(3) Uani 1 1 d . . . . .
C11 C -0.22506(16) 0.23422(11) 0.63159(11) 0.0404(5) Uani 1 1 d . . . . .
H11 H -0.268061 0.192027 0.629000 0.048 Uiso 1 1 calc R U . . .
N12 N 0.61418(11) 0.47559(8) 0.82780(7) 0.0298(3) Uani 1 1 d . . . . .
C12 C -0.18215(16) 0.28498(12) 0.69029(11) 0.0428(5) Uani 1 1 d . . . . .
H12 H -0.196305 0.277656 0.727436 0.051 Uiso 1 1 calc R U . . .
C13 C -0.11865(16) 0.34631(11) 0.69449(11) 0.0394(5) Uani 1 1 d . . . . .
H13 H -0.089396 0.380904 0.734806 0.047 Uiso 1 1 calc R U . . .
C14 C -0.09685(15) 0.35830(10) 0.64093(10) 0.0342(4) Uani 1 1 d . . . . .
C15 C -0.25615(15) 0.18854(10) 0.51244(10) 0.0371(5) Uani 1 1 d . . . . .
H15 H -0.210623 0.192575 0.482484 0.044 Uiso 1 1 calc R U . . .
C16 C -0.34571(18) 0.19768(13) 0.48765(14) 0.0577(7) Uani 1 1 d . . . . .
H16A H -0.390200 0.197061 0.517476 0.087 Uiso 1 1 calc R U . . .
H16B H -0.376697 0.160838 0.446792 0.087 Uiso 1 1 calc R U . . .
H16C H -0.327975 0.241027 0.482692 0.087 Uiso 1 1 calc R U . . .
C17 C -0.28087(18) 0.11769(11) 0.51228(12) 0.0475(6) Uani 1 1 d . . . . .
H17A H -0.223683 0.113073 0.530691 0.071 Uiso 1 1 calc R U . . .
H17B H -0.303376 0.084321 0.468898 0.071 Uiso 1 1 calc R U . . .
H17C H -0.331444 0.110071 0.537138 0.071 Uiso 1 1 calc R U . . .
C18 C -0.02476(15) 0.42609(10) 0.64845(10) 0.0373(5) Uani 1 1 d . . . . .
H18 H -0.024367 0.428185 0.605856 0.045 Uiso 1 1 calc R U . . .
C19 C -0.05182(19) 0.48540(12) 0.69090(13) 0.0528(6) Uani 1 1 d . . . . .
H19A H -0.118766 0.478368 0.676339 0.079 Uiso 1 1 calc R U . . .
H19B H -0.010048 0.527554 0.689143 0.079 Uiso 1 1 calc R U . . .
H19C H -0.043955 0.488178 0.734344 0.079 Uiso 1 1 calc R U . . .
C20 C 0.07681(15) 0.43312(11) 0.67460(11) 0.0405(5) Uani 1 1 d . . . . .
H20A H 0.078674 0.432633 0.716976 0.061 Uiso 1 1 calc R U . . .
H20B H 0.122581 0.475842 0.676511 0.061 Uiso 1 1 calc R U . . .
H20C H 0.093948 0.395359 0.647006 0.061 Uiso 1 1 calc R U . . .
C21 C -0.05797(15) 0.24749(10) 0.33626(9) 0.0332(4) Uani 1 1 d . . . . .
C22 C 0.02841(16) 0.26694(11) 0.31451(10) 0.0370(5) Uani 1 1 d . . . . .
C23 C 0.03622(17) 0.22649(12) 0.25463(11) 0.0426(5) Uani 1 1 d . . . . .
H23 H 0.094015 0.239177 0.239180 0.051 Uiso 1 1 calc R U . . .
C24 C -0.03830(18) 0.16839(12) 0.21735(10) 0.0453(5) Uani 1 1 d . . . . .
H24 H -0.032525 0.142125 0.176190 0.054 Uiso 1 1 calc R U . . .
C25 C -0.12131(18) 0.14885(12) 0.24050(10) 0.0435(5) Uani 1 1 d . . . . .
H25 H -0.171650 0.108116 0.215236 0.052 Uiso 1 1 calc R U . . .
C26 C -0.13315(15) 0.18726(11) 0.29986(9) 0.0361(4) Uani 1 1 d . . . . .
C27 C 0.11229(16) 0.32940(12) 0.35470(12) 0.0446(5) Uani 1 1 d . . . . .
H27 H 0.090668 0.353616 0.393656 0.054 Uiso 1 1 calc R U . . .
C28 C 0.19528(18) 0.30994(14) 0.37472(12) 0.0528(6) Uani 1 1 d . . . . .
H28A H 0.171299 0.275509 0.392284 0.079 Uiso 1 1 calc R U . . .
H28B H 0.243992 0.349978 0.406664 0.079 Uiso 1 1 calc R U . . .
H28C H 0.223743 0.291848 0.338042 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1463(2) 0.37817(14) 0.32124(16) 0.0631(7) Uani 1 1 d . . . . .
H29A H 0.172750 0.356906 0.284654 0.095 Uiso 1 1 calc R U . . .
H29B H 0.195983 0.419815 0.350402 0.095 Uiso 1 1 calc R U . . .
H29C H 0.091996 0.388933 0.307320 0.095 Uiso 1 1 calc R U . . .
C30 C -0.22575(16) 0.16260(11) 0.32335(10) 0.0420(5) Uani 1 1 d . . . . .
H30 H -0.222608 0.197901 0.365259 0.050 Uiso 1 1 calc R U . . .
C31 C -0.23527(19) 0.09737(12) 0.33274(12) 0.0511(6) Uani 1 1 d . . . . .
H31A H -0.239643 0.061576 0.292167 0.077 Uiso 1 1 calc R U . . .
H31B H -0.293273 0.083982 0.350158 0.077 Uiso 1 1 calc R U . . .
H31C H -0.178996 0.104619 0.361944 0.077 Uiso 1 1 calc R U . . .
C32 C -0.31383(17) 0.15339(13) 0.27932(12) 0.0503(6) Uani 1 1 d . . . . .
H32A H -0.304854 0.195002 0.272049 0.075 Uiso 1 1 calc R U . . .
H32B H -0.370796 0.143339 0.298580 0.075 Uiso 1 1 calc R U . . .
H32C H -0.322316 0.115921 0.239098 0.075 Uiso 1 1 calc R U . . .
C33 C 0.12206(14) 0.34134(10) 0.51739(9) 0.0310(4) Uani 1 1 d . . . . .
C34 C 0.20115(15) 0.25921(10) 0.52084(10) 0.0361(4) Uani 1 1 d . . . . .
H34A H 0.136545 0.226115 0.502128 0.054 Uiso 1 1 calc R U . . .
H34B H 0.223870 0.255340 0.559583 0.054 Uiso 1 1 calc R U . . .
H34C H 0.244682 0.250524 0.490990 0.054 Uiso 1 1 calc R U . . .
C35 C 0.37259(16) 0.38337(12) 0.58917(11) 0.0456(5) Uani 1 1 d . . . . .
H35A H 0.418537 0.429533 0.609790 0.068 Uiso 1 1 calc R U . . .
H35B H 0.397228 0.357589 0.553917 0.068 Uiso 1 1 calc R U . . .
H35C H 0.363561 0.361601 0.619550 0.068 Uiso 1 1 calc R U . . .
C36 C 0.27881(14) 0.38547(10) 0.56518(9) 0.0347(4) Uani 1 1 d . . . . .
C37 C 0.25177(14) 0.43770(10) 0.56562(9) 0.0349(4) Uani 1 1 d . . . . .
C38 C 0.30508(16) 0.51206(11) 0.59231(12) 0.0450(5) Uani 1 1 d . . . . .
H38A H 0.370133 0.521196 0.612577 0.068 Uiso 1 1 calc R U . . .
H38B H 0.271623 0.534853 0.623475 0.068 Uiso 1 1 calc R U . . .
H38C H 0.308483 0.528962 0.558401 0.068 Uiso 1 1 calc R U . . .
C39 C 0.10217(16) 0.44914(10) 0.52286(11) 0.0386(5) Uani 1 1 d . . . . .
H39A H 0.130358 0.468188 0.493060 0.058 Uiso 1 1 calc R U . . .
H39B H 0.104045 0.485874 0.562103 0.058 Uiso 1 1 calc R U . . .
H39C H 0.035470 0.419776 0.504602 0.058 Uiso 1 1 calc R U . . .
C40 C -0.41796(15) -0.00526(11) 0.59316(10) 0.0377(5) Uani 1 1 d . . . . .
H40A H -0.433757 -0.018036 0.547640 0.057 Uiso 1 1 calc R U . . .
H40B H -0.438619 0.032866 0.615374 0.057 Uiso 1 1 calc R U . . .
H40C H -0.450957 -0.043751 0.603954 0.057 Uiso 1 1 calc R U . . .
C41 C -0.31082(14) 0.01503(10) 0.61248(9) 0.0293(4) Uani 1 1 d . . . . .
C42 C -0.26661(14) 0.07555(10) 0.66543(9) 0.0311(4) Uani 1 1 d . . . . .
H42 H -0.306635 0.101281 0.680823 0.037 Uiso 1 1 calc R U . . .
C43 C -0.17175(14) 0.10368(9) 0.69903(9) 0.0299(4) Uani 1 1 d . . . . .
C44 C -0.15290(16) 0.16186(11) 0.76184(9) 0.0365(4) Uani 1 1 d . . . . .
H44A H -0.112862 0.156087 0.793158 0.055 Uiso 1 1 calc R U . . .
H44B H -0.213980 0.162656 0.775482 0.055 Uiso 1 1 calc R U . . .
H44C H -0.119658 0.204510 0.757533 0.055 Uiso 1 1 calc R U . . .
C45 C -0.32101(14) -0.09223(10) 0.53841(9) 0.0312(4) Uani 1 1 d . . . . .
C46 C -0.33349(15) -0.11140(10) 0.47268(9) 0.0338(4) Uani 1 1 d . . . . .
C47 C -0.38831(16) -0.17805(11) 0.43426(11) 0.0415(5) Uani 1 1 d . . . . .
H47 H -0.397358 -0.191420 0.389826 0.050 Uiso 1 1 calc R U . . .
C48 C -0.42954(16) -0.22482(11) 0.45934(12) 0.0453(5) Uani 1 1 d . . . . .
H48 H -0.468136 -0.269617 0.432442 0.054 Uiso 1 1 calc R U . . .
C49 C -0.41450(16) -0.20628(11) 0.52377(12) 0.0434(5) Uani 1 1 d . . . . .
H49 H -0.441950 -0.239024 0.540804 0.052 Uiso 1 1 calc R U . . .
C50 C -0.36008(15) -0.14074(10) 0.56428(10) 0.0359(4) Uani 1 1 d . . . . .
C51 C -0.28775(16) -0.06255(11) 0.44235(9) 0.0378(5) Uani 1 1 d . . . . .
H51 H -0.261429 -0.016135 0.476185 0.045 Uiso 1 1 calc R U . . .
C52 C -0.3598(2) -0.06173(14) 0.39306(12) 0.0601(7) Uani 1 1 d . . . . .
H52A H -0.383312 -0.105859 0.357843 0.090 Uiso 1 1 calc R U . . .
H52B H -0.328456 -0.026621 0.377635 0.090 Uiso 1 1 calc R U . . .
H52C H -0.413842 -0.052182 0.412109 0.090 Uiso 1 1 calc R U . . .
C53 C -0.20405(19) -0.07926(12) 0.41290(11) 0.0503(6) Uani 1 1 d . . . . .
H53A H -0.156184 -0.076552 0.445510 0.075 Uiso 1 1 calc R U . . .
H53B H -0.174623 -0.046851 0.394111 0.075 Uiso 1 1 calc R U . . .
H53C H -0.227768 -0.125080 0.380230 0.075 Uiso 1 1 calc R U . . .
C54 C -0.33941(17) -0.12350(11) 0.63458(11) 0.0431(5) Uani 1 1 d . . . . .
H54 H -0.307282 -0.073430 0.656128 0.052 Uiso 1 1 calc R U . . .
C55 C -0.4311(2) -0.14390(16) 0.66129(14) 0.0637(7) Uani 1 1 d . . . . .
H55A H -0.474539 -0.121966 0.652051 0.096 Uiso 1 1 calc R U . . .
H55B H -0.414479 -0.129690 0.706974 0.096 Uiso 1 1 calc R U . . .
H55C H -0.462652 -0.193081 0.641907 0.096 Uiso 1 1 calc R U . . .
C56 C -0.2701(2) -0.15707(14) 0.64847(12) 0.0554(6) Uani 1 1 d . . . . .
H56A H -0.300305 -0.206300 0.628107 0.083 Uiso 1 1 calc R U . . .
H56B H -0.254203 -0.143829 0.694057 0.083 Uiso 1 1 calc R U . . .
H56C H -0.211317 -0.142553 0.632130 0.083 Uiso 1 1 calc R U . . .
C57 C -0.00796(14) 0.10838(10) 0.71529(9) 0.0313(4) Uani 1 1 d . . . . .
C58 C 0.02021(16) 0.06726(11) 0.74129(10) 0.0374(5) Uani 1 1 d . . . . .
C59 C 0.11550(17) 0.08902(12) 0.77036(10) 0.0429(5) Uani 1 1 d . . . . .
H59 H 0.135899 0.061406 0.787264 0.052 Uiso 1 1 calc R U . . .
C60 C 0.18093(16) 0.14988(12) 0.77511(11) 0.0438(5) Uani 1 1 d . . . . .
H60 H 0.245451 0.163997 0.795346 0.053 Uiso 1 1 calc R U . . .
C61 C 0.15200(15) 0.18983(11) 0.75036(10) 0.0392(5) Uani 1 1 d . . . . .
H61 H 0.197089 0.231985 0.754534 0.047 Uiso 1 1 calc R U . . .
C62 C 0.05858(14) 0.17036(10) 0.71936(9) 0.0329(4) Uani 1 1 d . . . . .
C63 C -0.05266(17) 0.00201(12) 0.73880(11) 0.0419(5) Uani 1 1 d . . . . .
H63 H -0.100233 -0.017122 0.698903 0.050 Uiso 1 1 calc R U . . .
C64 C -0.0090(2) -0.05062(14) 0.73781(17) 0.0687(8) Uani 1 1 d . . . . .
H64A H 0.026001 -0.059003 0.702643 0.103 Uiso 1 1 calc R U . . .
H64B H -0.059896 -0.092671 0.732663 0.103 Uiso 1 1 calc R U . . .
H64C H 0.035366 -0.034382 0.777499 0.103 Uiso 1 1 calc R U . . .
C65 C -0.1074(2) 0.01682(15) 0.79387(12) 0.0606(7) Uani 1 1 d . . . . .
H65A H -0.061947 0.038696 0.833786 0.091 Uiso 1 1 calc R U . . .
H65B H -0.153579 -0.025634 0.792245 0.091 Uiso 1 1 calc R U . . .
H65C H -0.141630 0.046842 0.790673 0.091 Uiso 1 1 calc R U . . .
C66 C 0.03349(15) 0.21528(10) 0.68993(9) 0.0335(4) Uani 1 1 d . . . . .
H66 H -0.036653 0.195291 0.672016 0.040 Uiso 1 1 calc R U . . .
C67 C 0.05450(16) 0.28702(10) 0.73827(10) 0.0389(5) Uani 1 1 d . . . . .
H67A H 0.018311 0.285301 0.772304 0.058 Uiso 1 1 calc R U . . .
H67B H 0.035365 0.313896 0.717817 0.058 Uiso 1 1 calc R U . . .
H67C H 0.123280 0.307820 0.755670 0.058 Uiso 1 1 calc R U . . .
C68 C 0.08870(16) 0.21848(12) 0.63650(10) 0.0414(5) Uani 1 1 d . . . . .
H68A H 0.157443 0.240964 0.653660 0.062 Uiso 1 1 calc R U . . .
H68B H 0.066987 0.243989 0.615483 0.062 Uiso 1 1 calc R U . . .
H68C H 0.077098 0.172535 0.606061 0.062 Uiso 1 1 calc R U . . .
O3 O -0.08153(11) 0.06475(7) 0.53839(7) 0.0384(3) Uani 1 1 d . . . . .
C70 C 0.55304(13) 0.36627(9) 1.00815(9) 0.0282(4) Uani 1 1 d . . . . .
C71 C 0.49231(13) 0.40396(9) 1.02140(9) 0.0276(4) Uani 1 1 d . . . . .
C72 C 0.56554(13) 0.41943(9) 0.98812(9) 0.0281(4) Uani 1 1 d . . . . .
C73 C 0.74656(17) 0.11850(11) 0.89850(10) 0.0383(5) Uani 1 1 d . . . . .
H73A H 0.706241 0.070787 0.877521 0.057 Uiso 1 1 calc R U . . .
H73B H 0.809307 0.121918 0.917647 0.057 Uiso 1 1 calc R U . . .
H73C H 0.755005 0.139533 0.867552 0.057 Uiso 1 1 calc R U . . .
C74 C 0.69887(15) 0.15442(9) 0.94912(9) 0.0314(4) Uani 1 1 d . . . . .
C75 C 0.71529(16) 0.14851(10) 1.00754(9) 0.0353(4) Uani 1 1 d . . . . .
H75 H 0.747713 0.118029 1.007413 0.042 Uiso 1 1 calc R U . . .
C76 C 0.69120(15) 0.18064(10) 1.06576(9) 0.0338(4) Uani 1 1 d . . . . .
C77 C 0.74031(19) 0.17522(12) 1.12213(10) 0.0459(6) Uani 1 1 d . . . . .
H77A H 0.779273 0.220545 1.152315 0.069 Uiso 1 1 calc R U . . .
H77B H 0.781612 0.148207 1.108167 0.069 Uiso 1 1 calc R U . . .
H77C H 0.691753 0.153422 1.142320 0.069 Uiso 1 1 calc R U . . .
C78 C 0.64535(13) 0.20187(9) 0.88144(9) 0.0270(4) Uani 1 1 d . . . . .
C79 C 0.58156(14) 0.15572(9) 0.82602(9) 0.0295(4) Uani 1 1 d . . . . .
C80 C 0.57900(14) 0.17350(10) 0.77390(9) 0.0337(4) Uani 1 1 d . . . . .
H80 H 0.536661 0.142269 0.735752 0.040 Uiso 1 1 calc R U . . .
C81 C 0.63710(15) 0.23582(11) 0.77696(10) 0.0354(4) Uani 1 1 d . . . . .
H81 H 0.634372 0.247291 0.741162 0.042 Uiso 1 1 calc R U . . .
C82 C 0.69923(14) 0.28147(10) 0.83223(10) 0.0332(4) Uani 1 1 d . . . . .
H82 H 0.738362 0.324415 0.834080 0.040 Uiso 1 1 calc R U . . .
C83 C 0.70564(13) 0.26581(9) 0.88519(9) 0.0293(4) Uani 1 1 d . . . . .
C84 C 0.51347(15) 0.08708(10) 0.82034(10) 0.0368(5) Uani 1 1 d . . . . .
H84 H 0.526177 0.082119 0.861119 0.044 Uiso 1 1 calc R U . . .
C85 C 0.5298(2) 0.02876(11) 0.76802(11) 0.0499(6) Uani 1 1 d . . . . .
H85A H 0.509897 0.029151 0.726991 0.075 Uiso 1 1 calc R U . . .
H85B H 0.491890 -0.014264 0.769990 0.075 Uiso 1 1 calc R U . . .
H85C H 0.597956 0.034106 0.773619 0.075 Uiso 1 1 calc R U . . .
C86 C 0.40909(16) 0.08272(12) 0.80910(11) 0.0462(6) Uani 1 1 d . . . . .
H86A H 0.400053 0.121366 0.841642 0.069 Uiso 1 1 calc R U . . .
H86B H 0.367023 0.040652 0.810866 0.069 Uiso 1 1 calc R U . . .
H86C H 0.393222 0.083340 0.767569 0.069 Uiso 1 1 calc R U . . .
C87 C 0.77810(14) 0.31511(10) 0.94417(10) 0.0339(4) Uani 1 1 d . . . . .
H87 H 0.750787 0.308484 0.981062 0.041 Uiso 1 1 calc R U . . .
C88 C 0.87091(17) 0.29962(12) 0.94352(14) 0.0556(7) Uani 1 1 d . . . . .
H88A H 0.857998 0.253929 0.942658 0.083 Uiso 1 1 calc R U . . .
H88B H 0.917494 0.332421 0.981405 0.083 Uiso 1 1 calc R U . . .
H88C H 0.897002 0.302517 0.906068 0.083 Uiso 1 1 calc R U . . .
C89 C 0.79976(17) 0.38900(10) 0.95404(12) 0.0445(5) Uani 1 1 d . . . . .
H89A H 0.833620 0.398327 0.921174 0.067 Uiso 1 1 calc R U . . .
H89B H 0.840037 0.418057 0.995438 0.067 Uiso 1 1 calc R U . . .
H89C H 0.739551 0.398135 0.951867 0.067 Uiso 1 1 calc R U . . .
C90 C 0.61960(15) 0.24868(10) 1.13770(9) 0.0306(4) Uani 1 1 d . . . . .
C91 C 0.68531(15) 0.31313(10) 1.17483(9) 0.0332(4) Uani 1 1 d . . . . .
C92 C 0.67412(15) 0.34417(10) 1.23690(9) 0.0347(4) Uani 1 1 d . . . . .
H92 H 0.717980 0.387855 1.262456 0.042 Uiso 1 1 calc R U . . .
C93 C 0.60089(16) 0.31279(11) 1.26185(9) 0.0365(5) Uani 1 1 d . . . . .
H93 H 0.595920 0.334028 1.304570 0.044 Uiso 1 1 calc R U . . .
C94 C 0.53501(16) 0.25051(11) 1.22447(9) 0.0367(5) Uani 1 1 d . . . . .
H94 H 0.483799 0.229530 1.241546 0.044 Uiso 1 1 calc R U . . .
C95 C 0.54208(15) 0.21748(10) 1.16171(9) 0.0336(4) Uani 1 1 d . . . . .
C96 C 0.76715(16) 0.34999(11) 1.14977(10) 0.0403(5) Uani 1 1 d . . . . .
H96 H 0.768671 0.318145 1.107055 0.048 Uiso 1 1 calc R U . . .
C97 C 0.7516(2) 0.41108(13) 1.14277(13) 0.0575(7) Uani 1 1 d . . . . .
H97A H 0.689234 0.396755 1.116157 0.086 Uiso 1 1 calc R U . . .
H97B H 0.802546 0.431677 1.123271 0.086 Uiso 1 1 calc R U . . .
H97C H 0.753094 0.444149 1.184365 0.086 Uiso 1 1 calc R U . . .
C98 C 0.86472(18) 0.37224(14) 1.19150(12) 0.0535(6) Uani 1 1 d . . . . .
H98A H 0.865497 0.404289 1.233490 0.080 Uiso 1 1 calc R U . . .
H98B H 0.915621 0.394005 1.172703 0.080 Uiso 1 1 calc R U . . .
H98C H 0.875341 0.332634 1.194975 0.080 Uiso 1 1 calc R U . . .
C99 C 0.46695(16) 0.14935(11) 1.12195(10) 0.0385(5) Uani 1 1 d . . . . .
H99 H 0.482010 0.135805 1.078435 0.046 Uiso 1 1 calc R U . . .
C100 C 0.36673(17) 0.15304(13) 1.11707(12) 0.0496(6) Uani 1 1 d . . . . .
H10M H 0.347809 0.163192 1.158554 0.074 Uiso 1 1 calc R U . . .
H10N H 0.321530 0.109577 1.087285 0.074 Uiso 1 1 calc R U . . .
H10O H 0.366153 0.188728 1.102207 0.074 Uiso 1 1 calc R U . . .
C101 C 0.4709(2) 0.09450(12) 1.14587(12) 0.0527(6) Uani 1 1 d . . . . .
H10S H 0.535478 0.091828 1.147029 0.079 Uiso 1 1 calc R U . . .
H10T H 0.424319 0.050823 1.117546 0.079 Uiso 1 1 calc R U . . .
H10U H 0.455368 0.105802 1.188314 0.079 Uiso 1 1 calc R U . . .
C102 C 0.41651(14) 0.16007(9) 0.97139(9) 0.0301(4) Uani 1 1 d . . . . .
C103 C 0.44813(17) 0.05377(10) 0.95890(10) 0.0391(5) Uani 1 1 d . . . . .
H10J H 0.514763 0.084568 0.973845 0.059 Uiso 1 1 calc R U . . .
H10K H 0.442100 0.020320 0.916579 0.059 Uiso 1 1 calc R U . . .
H10L H 0.429590 0.030595 0.987584 0.059 Uiso 1 1 calc R U . . .
C104 C 0.23612(18) -0.01058(11) 0.92112(12) 0.0478(6) Uani 1 1 d . . . . .
H10P H 0.167268 -0.021165 0.908665 0.072 Uiso 1 1 calc R U . . .
H10Q H 0.246790 -0.023073 0.956874 0.072 Uiso 1 1 calc R U . . .
H10R H 0.260750 -0.036032 0.885657 0.072 Uiso 1 1 calc R U . . .
C105 C 0.28710(15) 0.06314(10) 0.93959(9) 0.0350(4) Uani 1 1 d . . . . .
C106 C 0.25335(14) 0.11354(10) 0.94314(9) 0.0335(4) Uani 1 1 d . . . . .
C107 C 0.15458(15) 0.11350(11) 0.93236(11) 0.0419(5) Uani 1 1 d . . . . .
H10G H 0.109622 0.066850 0.915104 0.063 Uiso 1 1 calc R U . . .
H10H H 0.149529 0.134851 0.902482 0.063 Uiso 1 1 calc R U . . .
H10I H 0.139009 0.138785 0.972324 0.063 Uiso 1 1 calc R U . . .
C108 C 0.32962(15) 0.23906(10) 0.97163(11) 0.0376(5) Uani 1 1 d . . . . .
H10D H 0.392098 0.273740 0.993489 0.056 Uiso 1 1 calc R U . . .
H10E H 0.280483 0.247552 0.996861 0.056 Uiso 1 1 calc R U . . .
H10F H 0.313443 0.240557 0.930536 0.056 Uiso 1 1 calc R U . . .
C109 C 0.93196(14) 0.54177(10) 0.89996(10) 0.0340(4) Uani 1 1 d . . . . .
H10A H 0.967018 0.586875 0.901214 0.051 Uiso 1 1 calc R U . . .
H10B H 0.949907 0.507941 0.867264 0.051 Uiso 1 1 calc R U . . .
H10C H 0.948065 0.539948 0.940923 0.051 Uiso 1 1 calc R U . . .
C110 C 0.82540(13) 0.52721(9) 0.88531(9) 0.0287(4) Uani 1 1 d . . . . .
C111 C 0.77598(14) 0.47591(10) 0.82713(9) 0.0318(4) Uani 1 1 d . . . . .
H111 H 0.811982 0.450186 0.804296 0.038 Uiso 1 1 calc R U . . .
C112 C 0.68018(14) 0.45697(10) 0.79756(9) 0.0316(4) Uani 1 1 d . . . . .
C113 C 0.65694(16) 0.41467(12) 0.72732(10) 0.0433(5) Uani 1 1 d . . . . .
H11A H 0.602502 0.421474 0.708079 0.065 Uiso 1 1 calc R U . . .
H11B H 0.640459 0.366815 0.720339 0.065 Uiso 1 1 calc R U . . .
H11C H 0.712867 0.428437 0.708212 0.065 Uiso 1 1 calc R U . . .
C114 C 0.84169(13) 0.62568(9) 0.97702(9) 0.0282(4) Uani 1 1 d . . . . .
C115 C 0.88353(14) 0.68440(10) 0.96441(10) 0.0327(4) Uani 1 1 d . . . . .
C116 C 0.92730(15) 0.74602(10) 1.01506(10) 0.0371(5) Uani 1 1 d . . . . .
H116 H 0.956778 0.785357 1.006892 0.045 Uiso 1 1 calc R U . . .
C117 C 0.92909(15) 0.75160(10) 1.07678(10) 0.0382(5) Uani 1 1 d . . . . .
H117 H 0.956354 0.794460 1.110549 0.046 Uiso 1 1 calc R U . . .
C118 C 0.89068(15) 0.69395(10) 1.08844(10) 0.0348(4) Uani 1 1 d . . . . .
H118 H 0.892600 0.697431 1.130790 0.042 Uiso 1 1 calc R U . . .
C119 C 0.84884(14) 0.63033(9) 1.03951(9) 0.0294(4) Uani 1 1 d . . . . .
C120 C 0.87956(16) 0.68311(11) 0.89798(10) 0.0389(5) Uani 1 1 d . . . . .
H120 H 0.857122 0.634778 0.867948 0.047 Uiso 1 1 calc R U . . .
C121 C 0.80775(18) 0.71440(13) 0.88442(11) 0.0477(6) Uani 1 1 d . . . . .
H12G H 0.744857 0.690864 0.891596 0.072 Uiso 1 1 calc R U . . .
H12H H 0.802802 0.710241 0.840520 0.072 Uiso 1 1 calc R U . . .
H12I H 0.829284 0.762286 0.912415 0.072 Uiso 1 1 calc R U . . .
C122 C 0.97858(19) 0.71879(14) 0.88659(13) 0.0535(6) Uani 1 1 d . . . . .
H12J H 0.997013 0.767682 0.909827 0.080 Uiso 1 1 calc R U . . .
H12K H 0.976044 0.708927 0.841501 0.080 Uiso 1 1 calc R U . . .
H12L H 1.025932 0.702533 0.901185 0.080 Uiso 1 1 calc R U . . .
C123 C 0.81719(14) 0.56811(10) 1.05581(9) 0.0317(4) Uani 1 1 d . . . . .
H123 H 0.790268 0.527482 1.015548 0.038 Uiso 1 1 calc R U . . .
C124 C 0.90421(16) 0.56176(11) 1.08862(10) 0.0395(5) Uani 1 1 d . . . . .
H12A H 0.952758 0.560324 1.061528 0.059 Uiso 1 1 calc R U . . .
H12B H 0.884141 0.520135 1.096689 0.059 Uiso 1 1 calc R U . . .
H12C H 0.931332 0.600750 1.128623 0.059 Uiso 1 1 calc R U . . .
C125 C 0.73901(17) 0.56919(11) 1.09615(10) 0.0423(5) Uani 1 1 d . . . . .
H12D H 0.764444 0.607742 1.136601 0.063 Uiso 1 1 calc R U . . .
H12E H 0.718065 0.527152 1.103480 0.063 Uiso 1 1 calc R U . . .
H12F H 0.684359 0.573372 1.074260 0.063 Uiso 1 1 calc R U . . .
C126 C 0.51917(14) 0.45950(10) 0.79517(9) 0.0311(4) Uani 1 1 d . . . . .
C127 C 0.44785(14) 0.39648(10) 0.78245(9) 0.0332(4) Uani 1 1 d . . . . .
C128 C 0.35437(15) 0.38627(11) 0.75722(10) 0.0382(5) Uani 1 1 d . . . . .
H128 H 0.305538 0.344026 0.748386 0.046 Uiso 1 1 calc R U . . .
C129 C 0.33117(16) 0.43604(12) 0.74481(10) 0.0422(5) Uani 1 1 d . . . . .
H129 H 0.266912 0.428309 0.728266 0.051 Uiso 1 1 calc R U . . .
C130 C 0.40246(16) 0.49744(12) 0.75669(11) 0.0422(5) Uani 1 1 d . . . . .
H130 H 0.386605 0.531229 0.747187 0.051 Uiso 1 1 calc R U . . .
C131 C 0.49644(15) 0.51059(11) 0.78215(10) 0.0367(4) Uani 1 1 d . . . . .
C132 C 0.46782(15) 0.33937(10) 0.79515(10) 0.0356(4) Uani 1 1 d . . . . .
H132 H 0.538446 0.353830 0.809677 0.043 Uiso 1 1 calc R U . . .
C133 C 0.41705(16) 0.32413(11) 0.84692(11) 0.0431(5) Uani 1 1 d . . . . .
H13G H 0.434139 0.365744 0.884748 0.065 Uiso 1 1 calc R U . . .
H13H H 0.436994 0.290554 0.856773 0.065 Uiso 1 1 calc R U . . .
H13I H 0.347481 0.306328 0.832407 0.065 Uiso 1 1 calc R U . . .
C134 C 0.43897(17) 0.27550(11) 0.73479(12) 0.0481(6) Uani 1 1 d . . . . .
H13A H 0.370685 0.261949 0.718100 0.072 Uiso 1 1 calc R U . . .
H13B H 0.450776 0.239000 0.744140 0.072 Uiso 1 1 calc R U . . .
H13C H 0.476979 0.284666 0.703487 0.072 Uiso 1 1 calc R U . . .
C135 C 0.57196(16) 0.57836(11) 0.79362(11) 0.0422(5) Uani 1 1 d . . . . .
H135 H 0.633078 0.580361 0.815838 0.051 Uiso 1 1 calc R U . . .
C136 C 0.54414(18) 0.63723(12) 0.83553(12) 0.0462(5) Uani 1 1 d . . . . .
H13D H 0.482221 0.634703 0.815973 0.069 Uiso 1 1 calc R U . . .
H13E H 0.593233 0.680047 0.840625 0.069 Uiso 1 1 calc R U . . .
H13F H 0.539110 0.634700 0.876858 0.069 Uiso 1 1 calc R U . . .
C137 C 0.5902(2) 0.58486(15) 0.73108(13) 0.0598(7) Uani 1 1 d . . . . .
H13J H 0.610261 0.547628 0.705547 0.090 Uiso 1 1 calc R U . . .
H13K H 0.640940 0.628042 0.739265 0.090 Uiso 1 1 calc R U . . .
H13L H 0.531253 0.583079 0.708384 0.090 Uiso 1 1 calc R U . . .
C138 C 0.0722(4) -0.0074(3) 1.0342(2) 0.1214(18) Uani 1 1 d . . . . .
H138 H 0.121791 -0.012583 1.057507 0.146 Uiso 1 1 calc R U . . .
C139 C 0.0534(4) 0.0502(3) 1.0548(2) 0.1095(16) Uani 1 1 d . U . . .
H139 H 0.090013 0.085751 1.093091 0.131 Uiso 1 1 calc R U . . .
C140 C -0.0190(4) 0.0593(3) 1.0212(3) 0.1195(17) Uani 1 1 d . U . . .
H140 H -0.031432 0.100570 1.036258 0.143 Uiso 1 1 calc R U . . .
C141 C 0.5585(4) 0.5169(2) 0.5438(2) 0.0630(14) Uiso 0.5 1 d D . P A -1
H141 H 0.587721 0.558924 0.578343 0.076 Uiso 0.5 1 calc R U P A -1
C142 C 0.4897(5) 0.5110(3) 0.4947(3) 0.084(2) Uiso 0.5 1 d D . P A -1
H142 H 0.473835 0.549192 0.495793 0.101 Uiso 0.5 1 calc R U P A -1
C146 C 0.5834(4) 0.4601(2) 0.5409(2) 0.0711(16) Uiso 0.5 1 d D . P A -1
H146 H 0.629856 0.464362 0.573399 0.085 Uiso 0.5 1 calc R U P A -1
C143 C 0.4450(5) 0.4473(3) 0.4441(3) 0.0825(19) Uiso 0.5 1 d D . P A -1
H143 H 0.397921 0.442742 0.411872 0.099 Uiso 0.5 1 calc R U P A -1
C144 C 0.4698(4) 0.3907(2) 0.4413(3) 0.0828(19) Uiso 0.5 1 d D . P A -1
H144 H 0.440096 0.348481 0.406959 0.099 Uiso 0.5 1 calc R U P A -1
C145 C 0.5396(4) 0.3969(2) 0.4899(3) 0.0749(17) Uiso 0.5 1 d D . P A -1
H145 H 0.556551 0.358930 0.488208 0.090 Uiso 0.5 1 calc R U P A -1
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'
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
O1 Mg1 N2 115.37(8) . .
O1 Mg1 N1 118.68(7) . .
N2 Mg1 N1 92.06(7) . .
O1 Mg1 C33 109.60(8) . .
N2 Mg1 C33 109.59(8) . .
N1 Mg1 C33 110.37(8) . .
C1 O1 Mg1 163.75(14) . .
C5 N1 C9 118.39(17) . .
C5 N1 Mg1 122.91(14) . .
C9 N1 Mg1 118.69(12) . .
O1 C1 C3 150.33(19) . .
O1 C1 C2 149.50(19) . .
C3 C1 C2 60.10(13) . .
O3 Mg2 O2 118.49(7) . 2_556
O3 Mg2 N5 112.74(7) . .
O2 Mg2 N5 109.20(7) 2_556 .
O3 Mg2 N6 106.47(7) . .
O2 Mg2 N6 114.23(7) 2_556 .
N5 Mg2 N6 92.85(8) . .
C2 O2 Mg2 137.49(13) . 2_556
C7 N2 C21 116.52(16) . .
C7 N2 Mg1 123.21(14) . .
C21 N2 Mg1 120.16(12) . .
O2 C2 C1 149.61(18) . .
O2 C2 C3 150.45(18) . .
C1 C2 C3 59.89(13) . .
O4 Mg3 N7 113.44(7) . .
O4 Mg3 N8 118.08(8) . .
N7 Mg3 N8 93.68(7) . .
O4 Mg3 C102 112.18(8) . .
N7 Mg3 C102 108.84(8) . .
N8 Mg3 C102 109.04(8) . .
C33 N3 C36 112.14(17) . .
C33 N3 C34 124.57(17) . .
C36 N3 C34 123.05(17) . .
O3 C3 C1 149.61(19) . .
O3 C3 C2 150.27(18) . .
C1 C3 C2 60.01(13) . .
O6 Mg4 O5 114.40(7) . 2_667
O6 Mg4 N11 113.59(7) . .
O5 Mg4 N11 112.24(7) 2_667 .
O6 Mg4 N12 108.55(7) . .
O5 Mg4 N12 113.88(7) 2_667 .
N11 Mg4 N12 92.15(8) . .
C70 O4 Mg3 159.38(14) . .
C33 N4 C37 111.98(17) . .
C33 N4 C39 124.25(17) . .
C37 N4 C39 123.67(17) . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C71 O5 Mg4 141.61(13) . 2_667
C41 N5 C45 117.75(16) . .
C41 N5 Mg2 119.79(13) . .
C45 N5 Mg2 122.42(12) . .
N1 C5 C6 124.15(19) . .
N1 C5 C4 120.73(19) . .
C6 C5 C4 115.11(18) . .
C72 O6 Mg4 157.10(14) . .
C43 N6 C57 121.75(16) . .
C43 N6 Mg2 121.66(14) . .
C57 N6 Mg2 116.25(12) . .
C7 C6 C5 129.54(19) . .
C7 C6 H6 115.2 . .
C5 C6 H6 115.2 . .
C74 N7 C78 120.57(16) . .
C74 N7 Mg3 123.46(13) . .
C78 N7 Mg3 115.95(12) . .
N2 C7 C6 124.36(18) . .
N2 C7 C8 119.74(19) . .
C6 C7 C8 115.86(18) . .
C76 N8 C90 117.16(16) . .
C76 N8 Mg3 122.20(13) . .
C90 N8 Mg3 120.31(12) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C102 N9 C105 112.03(17) . .
C102 N9 C103 124.70(18) . .
C105 N9 C103 123.27(17) . .
C14 C9 C10 120.44(19) . .
C14 C9 N1 120.92(17) . .
C10 C9 N1 118.62(18) . .
C102 N10 C106 112.16(16) . .
C102 N10 C108 124.03(17) . .
C106 N10 C108 123.80(17) . .
C11 C10 C9 118.4(2) . .
C11 C10 C15 120.93(18) . .
C9 C10 C15 120.70(19) . .
C110 N11 C114 120.21(16) . .
C110 N11 Mg4 117.85(13) . .
C114 N11 Mg4 121.47(12) . .
C12 C11 C10 121.4(2) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C112 N12 C126 121.52(16) . .
C112 N12 Mg4 120.64(13) . .
C126 N12 Mg4 117.64(12) . .
C13 C12 C11 119.7(2) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 121.3(2) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C9 118.84(19) . .
C13 C14 C18 118.94(19) . .
C9 C14 C18 122.23(19) . .
C10 C15 C16 111.49(19) . .
C10 C15 C17 113.05(19) . .
C16 C15 C17 109.93(19) . .
C10 C15 H15 107.4 . .
C16 C15 H15 107.4 . .
C17 C15 H15 107.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 111.90(18) . .
C14 C18 C20 110.91(18) . .
C19 C18 C20 109.88(19) . .
C14 C18 H18 108.0 . .
C19 C18 H18 108.0 . .
C20 C18 H18 108.0 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 120.94(19) . .
C26 C21 N2 118.03(18) . .
C22 C21 N2 121.02(19) . .
C23 C22 C21 118.4(2) . .
C23 C22 C27 120.0(2) . .
C21 C22 C27 121.6(2) . .
C24 C23 C22 121.4(2) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 119.3(2) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 121.8(2) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C21 118.1(2) . .
C25 C26 C30 119.4(2) . .
C21 C26 C30 122.43(19) . .
C22 C27 C28 110.6(2) . .
C22 C27 C29 112.2(2) . .
C28 C27 C29 110.3(2) . .
C22 C27 H27 107.8 . .
C28 C27 H27 107.8 . .
C29 C27 H27 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C26 111.0(2) . .
C31 C30 C32 110.69(19) . .
C26 C30 C32 111.83(18) . .
C31 C30 H30 107.7 . .
C26 C30 H30 107.7 . .
C32 C30 H30 107.7 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N3 C33 N4 103.25(17) . .
N3 C33 Mg1 130.48(14) . .
N4 C33 Mg1 126.04(14) . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 N3 106.29(18) . .
C37 C36 C35 131.3(2) . .
N3 C36 C35 122.40(19) . .
C36 C37 N4 106.34(18) . .
C36 C37 C38 131.3(2) . .
N4 C37 C38 122.37(19) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N4 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 C42 124.41(18) . .
N5 C41 C40 119.47(17) . .
C42 C41 C40 116.11(17) . .
C41 C42 C43 129.64(18) . .
C41 C42 H42 115.2 . .
C43 C42 H42 115.2 . .
N6 C43 C42 123.18(18) . .
N6 C43 C44 120.87(18) . .
C42 C43 C44 115.95(17) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 120.04(19) . .
C46 C45 N5 120.73(18) . .
C50 C45 N5 119.16(18) . .
C47 C46 C45 118.7(2) . .
C47 C46 C51 119.07(19) . .
C45 C46 C51 122.24(18) . .
C48 C47 C46 121.4(2) . .
C48 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
C47 C48 C49 119.6(2) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C48 C49 C50 121.4(2) . .
C48 C49 H49 119.3 . .
C50 C49 H49 119.3 . .
C49 C50 C45 118.7(2) . .
C49 C50 C54 119.8(2) . .
C45 C50 C54 121.35(19) . .
C46 C51 C52 112.4(2) . .
C46 C51 C53 110.46(18) . .
C52 C51 C53 110.2(2) . .
C46 C51 H51 107.9 . .
C52 C51 H51 107.9 . .
C53 C51 H51 107.9 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C50 C54 C56 109.75(19) . .
C50 C54 C55 112.4(2) . .
C56 C54 C55 110.5(2) . .
C50 C54 H54 108.0 . .
C56 C54 H54 108.0 . .
C55 C54 H54 108.0 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C62 120.70(19) . .
C58 C57 N6 117.53(18) . .
C62 C57 N6 121.34(17) . .
C59 C58 C57 118.3(2) . .
C59 C58 C63 121.4(2) . .
C57 C58 C63 120.30(19) . .
C60 C59 C58 121.5(2) . .
C60 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
C61 C60 C59 119.5(2) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C60 C61 C62 122.0(2) . .
C60 C61 H61 119.0 . .
C62 C61 H61 119.0 . .
C61 C62 C57 118.04(19) . .
C61 C62 C66 118.90(19) . .
C57 C62 C66 123.03(18) . .
C64 C63 C58 113.2(2) . .
C64 C63 C65 110.8(2) . .
C58 C63 C65 110.0(2) . .
C64 C63 H63 107.5 . .
C58 C63 H63 107.5 . .
C65 C63 H63 107.5 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C62 C66 C68 110.70(18) . .
C62 C66 C67 111.97(17) . .
C68 C66 C67 109.15(17) . .
C62 C66 H66 108.3 . .
C68 C66 H66 108.3 . .
C67 C66 H66 108.3 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C3 O3 Mg2 163.09(14) . .
O4 C70 C71 149.59(18) . .
O4 C70 C72 150.33(19) . .
C71 C70 C72 60.03(13) . .
O5 C71 C70 147.99(18) . .
O5 C71 C72 151.74(18) . .
C70 C71 C72 60.02(13) . .
O6 C72 C71 151.10(19) . .
O6 C72 C70 148.79(19) . .
C71 C72 C70 59.95(13) . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N7 C74 C75 123.59(18) . .
N7 C74 C73 121.25(17) . .
C75 C74 C73 115.16(17) . .
C76 C75 C74 130.21(18) . .
C76 C75 H75 114.9 . .
C74 C75 H75 114.9 . .
N8 C76 C75 124.78(18) . .
N8 C76 C77 119.64(18) . .
C75 C76 C77 115.58(18) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C79 C78 C83 120.91(17) . .
C79 C78 N7 121.48(16) . .
C83 C78 N7 117.40(17) . .
C80 C79 C78 118.71(18) . .
C80 C79 C84 118.54(18) . .
C78 C79 C84 122.74(17) . .
C81 C80 C79 121.01(19) . .
C81 C80 H80 119.5 . .
C79 C80 H80 119.5 . .
C80 C81 C82 119.87(19) . .
C80 C81 H81 120.1 . .
C82 C81 H81 120.1 . .
C81 C82 C83 121.39(18) . .
C81 C82 H82 119.3 . .
C83 C82 H82 119.3 . .
C82 C83 C78 118.10(18) . .
C82 C83 C87 120.50(17) . .
C78 C83 C87 121.35(17) . .
C79 C84 C86 110.88(18) . .
C79 C84 C85 111.92(18) . .
C86 C84 C85 110.04(19) . .
C79 C84 H84 108.0 . .
C86 C84 H84 108.0 . .
C85 C84 H84 108.0 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C83 C87 C88 110.36(18) . .
C83 C87 C89 113.73(18) . .
C88 C87 C89 109.66(18) . .
C83 C87 H87 107.6 . .
C88 C87 H87 107.6 . .
C89 C87 H87 107.6 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C91 C90 C95 120.55(18) . .
C91 C90 N8 119.56(18) . .
C95 C90 N8 119.87(18) . .
C92 C91 C90 118.45(19) . .
C92 C91 C96 119.30(19) . .
C90 C91 C96 122.26(17) . .
C93 C92 C91 121.5(2) . .
C93 C92 H92 119.2 . .
C91 C92 H92 119.2 . .
C94 C93 C92 119.62(19) . .
C94 C93 H93 120.2 . .
C92 C93 H93 120.2 . .
C93 C94 C95 121.2(2) . .
C93 C94 H94 119.4 . .
C95 C94 H94 119.4 . .
C94 C95 C90 118.53(19) . .
C94 C95 C99 119.44(19) . .
C90 C95 C99 122.03(18) . .
C91 C96 C97 111.2(2) . .
C91 C96 C98 112.17(18) . .
C97 C96 C98 109.6(2) . .
C91 C96 H96 107.9 . .
C97 C96 H96 107.9 . .
C98 C96 H96 107.9 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C96 C98 H98A 109.5 . .
C96 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C96 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C100 C99 C95 112.00(19) . .
C100 C99 C101 110.9(2) . .
C95 C99 C101 111.85(19) . .
C100 C99 H99 107.3 . .
C95 C99 H99 107.3 . .
C101 C99 H99 107.3 . .
C99 C100 H10M 109.5 . .
C99 C100 H10N 109.5 . .
H10M C100 H10N 109.5 . .
C99 C100 H10O 109.5 . .
H10M C100 H10O 109.5 . .
H10N C100 H10O 109.5 . .
C99 C101 H10S 109.5 . .
C99 C101 H10T 109.5 . .
H10S C101 H10T 109.5 . .
C99 C101 H10U 109.5 . .
H10S C101 H10U 109.5 . .
H10T C101 H10U 109.5 . .
N10 C102 N9 103.20(17) . .
N10 C102 Mg3 130.61(13) . .
N9 C102 Mg3 126.20(15) . .
N9 C103 H10J 109.5 . .
N9 C103 H10K 109.5 . .
H10J C103 H10K 109.5 . .
N9 C103 H10L 109.5 . .
H10J C103 H10L 109.5 . .
H10K C103 H10L 109.5 . .
C105 C104 H10P 109.5 . .
C105 C104 H10Q 109.5 . .
H10P C104 H10Q 109.5 . .
C105 C104 H10R 109.5 . .
H10P C104 H10R 109.5 . .
H10Q C104 H10R 109.5 . .
C106 C105 N9 106.82(17) . .
C106 C105 C104 130.9(2) . .
N9 C105 C104 122.2(2) . .
C105 C106 N10 105.78(18) . .
C105 C106 C107 131.36(19) . .
N10 C106 C107 122.82(19) . .
C106 C107 H10G 109.5 . .
C106 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
C106 C107 H10I 109.5 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
N10 C108 H10D 109.5 . .
N10 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
N10 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C110 C109 H10A 109.5 . .
C110 C109 H10B 109.5 . .
H10A C109 H10B 109.5 . .
C110 C109 H10C 109.5 . .
H10A C109 H10C 109.5 . .
H10B C109 H10C 109.5 . .
N11 C110 C111 123.98(18) . .
N11 C110 C109 119.32(17) . .
C111 C110 C109 116.69(17) . .
C110 C111 C112 129.26(18) . .
C110 C111 H111 115.4 . .
C112 C111 H111 115.4 . .
N12 C112 C111 123.13(18) . .
N12 C112 C113 120.87(18) . .
C111 C112 C113 115.98(18) . .
C112 C113 H11A 109.5 . .
C112 C113 H11B 109.5 . .
H11A C113 H11B 109.5 . .
C112 C113 H11C 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
C119 C114 C115 119.57(18) . .
C119 C114 N11 119.76(16) . .
C115 C114 N11 120.36(17) . .
C116 C115 C114 118.62(18) . .
C116 C115 C120 118.82(18) . .
C114 C115 C120 122.52(18) . .
C117 C116 C115 122.00(19) . .
C117 C116 H116 119.0 . .
C115 C116 H116 119.0 . .
C118 C117 C116 118.82(19) . .
C118 C117 H117 120.6 . .
C116 C117 H117 120.6 . .
C117 C118 C119 121.71(19) . .
C117 C118 H118 119.1 . .
C119 C118 H118 119.1 . .
C118 C119 C114 119.08(18) . .
C118 C119 C123 118.74(17) . .
C114 C119 C123 122.11(17) . .
C115 C120 C121 110.63(18) . .
C115 C120 C122 111.9(2) . .
C121 C120 C122 110.49(19) . .
C115 C120 H120 107.9 . .
C121 C120 H120 107.9 . .
C122 C120 H120 107.9 . .
C120 C121 H12G 109.5 . .
C120 C121 H12H 109.5 . .
H12G C121 H12H 109.5 . .
C120 C121 H12I 109.5 . .
H12G C121 H12I 109.5 . .
H12H C121 H12I 109.5 . .
C120 C122 H12J 109.5 . .
C120 C122 H12K 109.5 . .
H12J C122 H12K 109.5 . .
C120 C122 H12L 109.5 . .
H12J C122 H12L 109.5 . .
H12K C122 H12L 109.5 . .
C119 C123 C125 112.10(17) . .
C119 C123 C124 109.77(17) . .
C125 C123 C124 111.03(17) . .
C119 C123 H123 107.9 . .
C125 C123 H123 107.9 . .
C124 C123 H123 107.9 . .
C123 C124 H12A 109.5 . .
C123 C124 H12B 109.5 . .
H12A C124 H12B 109.5 . .
C123 C124 H12C 109.5 . .
H12A C124 H12C 109.5 . .
H12B C124 H12C 109.5 . .
C123 C125 H12D 109.5 . .
C123 C125 H12E 109.5 . .
H12D C125 H12E 109.5 . .
C123 C125 H12F 109.5 . .
H12D C125 H12F 109.5 . .
H12E C125 H12F 109.5 . .
C127 C126 C131 120.62(18) . .
C127 C126 N12 120.54(18) . .
C131 C126 N12 118.52(18) . .
C128 C127 C126 118.25(19) . .
C128 C127 C132 118.61(19) . .
C126 C127 C132 123.14(18) . .
C129 C128 C127 121.6(2) . .
C129 C128 H128 119.2 . .
C127 C128 H128 119.2 . .
C128 C129 C130 119.4(2) . .
C128 C129 H129 120.3 . .
C130 C129 H129 120.3 . .
C129 C130 C131 121.4(2) . .
C129 C130 H130 119.3 . .
C131 C130 H130 119.3 . .
C130 C131 C126 118.6(2) . .
C130 C131 C135 119.34(19) . .
C126 C131 C135 122.03(19) . .
C127 C132 C133 112.00(18) . .
C127 C132 C134 110.69(18) . .
C133 C132 C134 110.27(19) . .
C127 C132 H132 107.9 . .
C133 C132 H132 107.9 . .
C134 C132 H132 107.9 . .
C132 C133 H13G 109.5 . .
C132 C133 H13H 109.5 . .
H13G C133 H13H 109.5 . .
C132 C133 H13I 109.5 . .
H13G C133 H13I 109.5 . .
H13H C133 H13I 109.5 . .
C132 C134 H13A 109.5 . .
C132 C134 H13B 109.5 . .
H13A C134 H13B 109.5 . .
C132 C134 H13C 109.5 . .
H13A C134 H13C 109.5 . .
H13B C134 H13C 109.5 . .
C131 C135 C136 111.75(19) . .
C131 C135 C137 110.5(2) . .
C136 C135 C137 110.7(2) . .
C131 C135 H135 107.9 . .
C136 C135 H135 107.9 . .
C137 C135 H135 107.9 . .
C135 C136 H13D 109.5 . .
C135 C136 H13E 109.5 . .
H13D C136 H13E 109.5 . .
C135 C136 H13F 109.5 . .
H13D C136 H13F 109.5 . .
H13E C136 H13F 109.5 . .
C135 C137 H13J 109.5 . .
C135 C137 H13K 109.5 . .
H13J C137 H13K 109.5 . .
C135 C137 H13L 109.5 . .
H13J C137 H13L 109.5 . .
H13K C137 H13L 109.5 . .
C139 C138 C140 119.7(6) . 2_557
C139 C138 H138 120.2 . .
C140 C138 H138 120.2 2_557 .
C138 C139 C140 121.3(5) . .
C138 C139 H139 119.4 . .
C140 C139 H139 119.4 . .
C138 C140 C139 119.1(5) 2_557 .
C138 C140 H140 120.5 2_557 .
C139 C140 H140 120.5 . .
C146 C141 C142 120.0(3) . .
C146 C141 H141 120.0 . .
C142 C141 H141 120.0 . .
C143 C142 C141 119.2(3) . .
C143 C142 H142 120.4 . .
C141 C142 H142 120.4 . .
C141 C146 C145 120.6(3) . .
C141 C146 H146 119.7 . .
C145 C146 H146 119.7 . .
C144 C143 C142 120.8(3) . .
C144 C143 H143 119.6 . .
C142 C143 H143 119.6 . .
C143 C144 C145 119.9(3) . .
C143 C144 H144 120.1 . .
C145 C144 H144 120.1 . .
C146 C145 C144 119.5(3) . .
C146 C145 H145 120.2 . .
C144 C145 H145 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8784(15) .
Mg1 N2 2.0571(18) .
Mg1 N1 2.0804(19) .
Mg1 C33 2.208(2) .
O1 C1 1.280(2) .
N1 C5 1.328(3) .
N1 C9 1.431(3) .
C1 C3 1.396(3) .
C1 C2 1.398(3) .
Mg2 O3 1.8862(15) .
Mg2 O2 1.9155(15) 2_556
Mg2 N5 2.0368(18) .
Mg2 N6 2.0538(19) .
O2 C2 1.276(2) .
N2 C7 1.328(3) .
N2 C21 1.440(3) .
C2 C3 1.399(3) .
Mg3 O4 1.8708(15) .
Mg3 N7 2.0604(18) .
Mg3 N8 2.0616(18) .
Mg3 C102 2.195(2) .
N3 C33 1.353(3) .
N3 C36 1.392(3) .
N3 C34 1.463(3) .
C3 O3 1.276(2) .
Mg4 O6 1.8945(15) .
Mg4 O5 1.9023(16) 2_667
Mg4 N11 2.0461(18) .
Mg4 N12 2.0517(18) .
O4 C70 1.280(2) .
N4 C33 1.364(2) .
N4 C37 1.387(3) .
N4 C39 1.456(3) .
C4 C5 1.517(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C71 1.280(2) .
N5 C41 1.335(2) .
N5 C45 1.433(3) .
C5 C6 1.411(3) .
O6 C72 1.278(2) .
N6 C43 1.322(2) .
N6 C57 1.435(3) .
C6 C7 1.398(3) .
C6 H6 0.9500 .
N7 C74 1.320(2) .
N7 C78 1.444(2) .
C7 C8 1.516(3) .
N8 C76 1.335(3) .
N8 C90 1.442(2) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N9 C102 1.364(2) .
N9 C105 1.381(3) .
N9 C103 1.456(3) .
C9 C14 1.409(3) .
C9 C10 1.417(3) .
N10 C102 1.357(3) .
N10 C106 1.396(3) .
N10 C108 1.466(2) .
C10 C11 1.390(3) .
C10 C15 1.519(3) .
N11 C110 1.336(2) .
N11 C114 1.434(3) .
C11 C12 1.387(3) .
C11 H11 0.9500 .
N12 C112 1.320(3) .
N12 C126 1.442(3) .
C12 C13 1.383(3) .
C12 H12 0.9500 .
C13 C14 1.388(3) .
C13 H13 0.9500 .
C14 C18 1.520(3) .
C15 C16 1.520(3) .
C15 C17 1.523(3) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.533(3) .
C18 C20 1.537(3) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.405(3) .
C21 C22 1.405(3) .
C22 C23 1.395(3) .
C22 C27 1.513(3) .
C23 C24 1.381(3) .
C23 H23 0.9500 .
C24 C25 1.381(3) .
C24 H24 0.9500 .
C25 C26 1.392(3) .
C25 H25 0.9500 .
C26 C30 1.525(3) .
C27 C28 1.529(3) .
C27 C29 1.535(3) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.524(3) .
C30 C32 1.528(3) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.493(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.350(3) .
C37 C38 1.493(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.512(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.407(3) .
C42 C43 1.410(3) .
C42 H42 0.9500 .
C43 C44 1.514(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.407(3) .
C45 C50 1.413(3) .
C46 C47 1.396(3) .
C46 C51 1.516(3) .
C47 C48 1.376(3) .
C47 H47 0.9500 .
C48 C49 1.380(3) .
C48 H48 0.9500 .
C49 C50 1.389(3) .
C49 H49 0.9500 .
C50 C54 1.518(3) .
C51 C52 1.529(3) .
C51 C53 1.532(3) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C56 1.531(4) .
C54 C55 1.535(3) .
C54 H54 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.411(3) .
C57 C62 1.413(3) .
C58 C59 1.395(3) .
C58 C63 1.518(3) .
C59 C60 1.382(3) .
C59 H59 0.9500 .
C60 C61 1.374(3) .
C60 H60 0.9500 .
C61 C62 1.392(3) .
C61 H61 0.9500 .
C62 C66 1.519(3) .
C63 C64 1.508(3) .
C63 C65 1.537(3) .
C63 H63 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C68 1.527(3) .
C66 C67 1.529(3) .
C66 H66 1.0000 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C70 C71 1.393(3) .
C70 C72 1.394(3) .
C71 C72 1.394(3) .
C73 C74 1.514(3) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.415(3) .
C75 C76 1.407(3) .
C75 H75 0.9500 .
C76 C77 1.517(3) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.397(3) .
C78 C83 1.416(3) .
C79 C80 1.396(3) .
C79 C84 1.525(3) .
C80 C81 1.382(3) .
C80 H80 0.9500 .
C81 C82 1.383(3) .
C81 H81 0.9500 .
C82 C83 1.391(3) .
C82 H82 0.9500 .
C83 C87 1.517(3) .
C84 C86 1.528(3) .
C84 C85 1.532(3) .
C84 H84 1.0000 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C88 1.522(3) .
C87 C89 1.524(3) .
C87 H87 1.0000 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 C91 1.404(3) .
C90 C95 1.407(3) .
C91 C92 1.399(3) .
C91 C96 1.518(3) .
C92 C93 1.379(3) .
C92 H92 0.9500 .
C93 C94 1.377(3) .
C93 H93 0.9500 .
C94 C95 1.402(3) .
C94 H94 0.9500 .
C95 C99 1.518(3) .
C96 C97 1.521(3) .
C96 C98 1.534(3) .
C96 H96 1.0000 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.518(3) .
C99 C101 1.533(3) .
C99 H99 1.0000 .
C100 H10M 0.9800 .
C100 H10N 0.9800 .
C100 H10O 0.9800 .
C101 H10S 0.9800 .
C101 H10T 0.9800 .
C101 H10U 0.9800 .
C103 H10J 0.9800 .
C103 H10K 0.9800 .
C103 H10L 0.9800 .
C104 C105 1.489(3) .
C104 H10P 0.9800 .
C104 H10Q 0.9800 .
C104 H10R 0.9800 .
C105 C106 1.353(3) .
C106 C107 1.476(3) .
C107 H10G 0.9800 .
C107 H10H 0.9800 .
C107 H10I 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C108 H10F 0.9800 .
C109 C110 1.511(3) .
C109 H10A 0.9800 .
C109 H10B 0.9800 .
C109 H10C 0.9800 .
C110 C111 1.402(3) .
C111 C112 1.414(3) .
C111 H111 0.9500 .
C112 C113 1.519(3) .
C113 H11A 0.9800 .
C113 H11B 0.9800 .
C113 H11C 0.9800 .
C114 C119 1.404(3) .
C114 C115 1.418(3) .
C115 C116 1.394(3) .
C115 C120 1.520(3) .
C116 C117 1.382(3) .
C116 H116 0.9500 .
C117 C118 1.377(3) .
C117 H117 0.9500 .
C118 C119 1.400(3) .
C118 H118 0.9500 .
C119 C123 1.521(3) .
C120 C121 1.520(3) .
C120 C122 1.535(3) .
C120 H120 1.0000 .
C121 H12G 0.9800 .
C121 H12H 0.9800 .
C121 H12I 0.9800 .
C122 H12J 0.9800 .
C122 H12K 0.9800 .
C122 H12L 0.9800 .
C123 C125 1.528(3) .
C123 C124 1.534(3) .
C123 H123 1.0000 .
C124 H12A 0.9800 .
C124 H12B 0.9800 .
C124 H12C 0.9800 .
C125 H12D 0.9800 .
C125 H12E 0.9800 .
C125 H12F 0.9800 .
C126 C127 1.409(3) .
C126 C131 1.412(3) .
C127 C128 1.396(3) .
C127 C132 1.521(3) .
C128 C129 1.381(3) .
C128 H128 0.9500 .
C129 C130 1.387(3) .
C129 H129 0.9500 .
C130 C131 1.388(3) .
C130 H130 0.9500 .
C131 C135 1.518(3) .
C132 C133 1.529(3) .
C132 C134 1.531(3) .
C132 H132 1.0000 .
C133 H13G 0.9800 .
C133 H13H 0.9800 .
C133 H13I 0.9800 .
C134 H13A 0.9800 .
C134 H13B 0.9800 .
C134 H13C 0.9800 .
C135 C136 1.528(3) .
C135 C137 1.530(3) .
C135 H135 1.0000 .
C136 H13D 0.9800 .
C136 H13E 0.9800 .
C136 H13F 0.9800 .
C137 H13J 0.9800 .
C137 H13K 0.9800 .
C137 H13L 0.9800 .
C138 C139 1.336(7) .
C138 C140 1.380(7) 2_557
C138 H138 0.9500 .
C139 C140 1.400(7) .
C139 H139 0.9500 .
C140 H140 0.9500 .
C141 C146 1.417(4) .
C141 C142 1.427(4) .
C141 H141 0.9500 .
C142 C143 1.422(4) .
C142 H142 0.9500 .
C146 C145 1.418(4) .
C146 H146 0.9500 .
C143 C144 1.412(4) .
C143 H143 0.9500 .
C144 C145 1.426(4) .
C144 H144 0.9500 .
C145 H145 0.9500 .
