#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:24:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121080.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_7121080
loop_
_publ_author_name
'de Bruin-Dickason, Caspar N'
'Sutcliffe, Thomas'
'Alvarez Lamsfus, Carlos'
'Deacon, Glen B.'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Kinetic stabilisation of a molecular strontium hydride complex using an
 extremely bulky amidinate ligand.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              786
_journal_page_last               789
_journal_paper_doi               10.1039/c7cc09362d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C118.5 H137.5 Mg2 N4'
_chemical_formula_weight         1666.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.12(3)
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                92.82(3)
_cell_formula_units_Z            2
_cell_length_a                   13.670(3)
_cell_length_b                   17.829(4)
_cell_length_c                   20.639(4)
_cell_measurement_reflns_used    17312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.01
_cell_volume                     4943.8(19)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33197
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1801
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         16441
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+3.5174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                14440
_reflns_number_total             16441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09362d2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7121071--7121080.cif.'
_cod_original_cell_volume        4943.8(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C118.50 H137.50 Mg2 N4'
_cod_database_code               7121080
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.26823(4) 0.79365(3) 0.35952(3) 0.01845(14) Uani 1 1 d . . .
Mg2 Mg 0.30430(4) 0.75942(3) 0.22864(3) 0.02022(14) Uani 1 1 d . . .
N1 N 0.20215(11) 0.76195(8) 0.43979(7) 0.0182(3) Uani 1 1 d . . .
N2 N 0.19247(11) 0.87499(8) 0.41190(7) 0.0189(3) Uani 1 1 d . . .
N3 N 0.38030(11) 0.71335(9) 0.15191(7) 0.0201(3) Uani 1 1 d . . .
N4 N 0.22940(11) 0.74698(9) 0.13825(7) 0.0205(3) Uani 1 1 d . . .
C36 C 0.17082(12) 0.83159(10) 0.45683(9) 0.0178(4) Uani 1 1 d . . .
C59 C 0.47923(13) 0.60678(10) 0.16829(8) 0.0191(4) Uani 1 1 d . . .
C78 C 0.34666(13) 0.50768(10) 0.11185(9) 0.0212(4) Uani 1 1 d . . .
C6 C 0.15495(13) 0.63617(10) 0.46427(9) 0.0185(4) Uani 1 1 d . . .
C58 C 0.47121(13) 0.67929(10) 0.15021(8) 0.0188(4) Uani 1 1 d . . .
C2 C 0.30535(13) 0.70323(10) 0.51617(9) 0.0183(4) Uani 1 1 d . . .
C62 C 0.64803(13) 0.69244(11) 0.15390(9) 0.0213(4) Uani 1 1 d . . .
H62 H 0.7060 0.7215 0.1481 0.026 Uiso 1 1 calc R . .
C60 C 0.57132(13) 0.57984(10) 0.17953(9) 0.0211(4) Uani 1 1 d . . .
H60 H 0.5758 0.5311 0.1921 0.025 Uiso 1 1 calc R . .
C3 C 0.32563(13) 0.64188(10) 0.54693(9) 0.0198(4) Uani 1 1 d . . .
H3 H 0.3840 0.6442 0.5753 0.024 Uiso 1 1 calc R . .
C63 C 0.55782(13) 0.72234(10) 0.14302(9) 0.0201(4) Uani 1 1 d . . .
C14 C 0.45183(13) 0.78065(10) 0.58049(9) 0.0212(4) Uani 1 1 d . . .
C7 C 0.38104(13) 0.76920(10) 0.51872(9) 0.0195(4) Uani 1 1 d . . .
H7 H 0.3438 0.8163 0.5204 0.023 Uiso 1 1 calc R . .
C1 C 0.21748(13) 0.70226(10) 0.47607(9) 0.0177(3) Uani 1 1 d . . .
C77 C 0.38686(13) 0.55789(10) 0.17571(9) 0.0199(4) Uani 1 1 d . . .
H77 H 0.3352 0.5941 0.1881 0.024 Uiso 1 1 calc R . .
C27 C -0.02832(13) 0.65206(10) 0.44922(10) 0.0228(4) Uani 1 1 d . . .
C5 C 0.17912(13) 0.57492(10) 0.49525(9) 0.0196(4) Uani 1 1 d . . .
H5 H 0.1364 0.5302 0.4871 0.023 Uiso 1 1 calc R . .
C53 C 0.30482(13) 0.71764(10) 0.10796(9) 0.0193(4) Uani 1 1 d . . .
C37 C 0.12014(13) 0.86053(10) 0.51902(9) 0.0201(4) Uani 1 1 d . . .
C8 C 0.43133(12) 0.76057(10) 0.45531(9) 0.0198(4) Uani 1 1 d . . .
C61 C 0.65709(13) 0.62179(11) 0.17294(9) 0.0205(4) Uani 1 1 d . . .
C94 C 0.05648(14) 0.70755(11) 0.11081(9) 0.0250(4) Uani 1 1 d . . .
C21 C 0.05179(13) 0.55185(10) 0.37342(9) 0.0212(4) Uani 1 1 d . . .
C4 C 0.26268(13) 0.57650(10) 0.53741(9) 0.0197(4) Uani 1 1 d . . .
C84 C 0.39815(12) 0.51027(10) 0.23045(9) 0.0208(4) Uani 1 1 d . . .
C20 C 0.06384(13) 0.62998(10) 0.41630(9) 0.0205(4) Uani 1 1 d . . .
H20 H 0.0759 0.6675 0.3861 0.025 Uiso 1 1 calc R . .
C93 C 0.13437(13) 0.76312(11) 0.11444(9) 0.0226(4) Uani 1 1 d . . .
C41 C 0.15402(13) 0.94286(10) 0.39647(9) 0.0200(4) Uani 1 1 d . . .
C33 C 0.28965(13) 0.50752(10) 0.56737(9) 0.0223(4) Uani 1 1 d . . .
H33 H 0.2312 0.4703 0.5596 0.027 Uiso 1 1 calc R . .
C83 C 0.40432(14) 0.48341(11) 0.06147(10) 0.0250(4) Uani 1 1 d . . .
H83 H 0.4722 0.4993 0.0656 0.030 Uiso 1 1 calc R . .
C9 C 0.44290(13) 0.82196(10) 0.42200(9) 0.0217(4) Uani 1 1 d . . .
H9 H 0.4180 0.8693 0.4390 0.026 Uiso 1 1 calc R . .
C46 C 0.21228(14) 1.01155(10) 0.41059(9) 0.0228(4) Uani 1 1 d . . .
C13 C 0.46813(14) 0.69197(11) 0.42925(10) 0.0241(4) Uani 1 1 d . . .
H13 H 0.4598 0.6489 0.4506 0.029 Uiso 1 1 calc R . .
C71 C 0.55863(14) 0.86175(10) 0.18784(9) 0.0230(4) Uani 1 1 d . . .
C79 C 0.24828(14) 0.48186(11) 0.10533(10) 0.0245(4) Uani 1 1 d . . .
H79 H 0.2078 0.4972 0.1400 0.029 Uiso 1 1 calc R . .
C89 C 0.37573(14) 0.54048(11) 0.29285(10) 0.0252(4) Uani 1 1 d . . .
H89 H 0.3560 0.5912 0.3012 0.030 Uiso 1 1 calc R . .
C19 C 0.41687(15) 0.81212(11) 0.63932(10) 0.0281(4) Uani 1 1 d . . .
H19 H 0.3505 0.8256 0.6399 0.034 Uiso 1 1 calc R . .
C76 C 0.63956(14) 0.87090(11) 0.23390(10) 0.0267(4) Uani 1 1 d . . .
H76 H 0.6901 0.8362 0.2290 0.032 Uiso 1 1 calc R . .
C64 C 0.55258(14) 0.80229(11) 0.12654(9) 0.0230(4) Uani 1 1 d . . .
H64 H 0.4858 0.8044 0.1038 0.028 Uiso 1 1 calc R . .
C39 C 0.01482(14) 0.88012(12) 0.49992(10) 0.0265(4) Uani 1 1 d . . .
H39A H 0.0167 0.9192 0.4715 0.040 Uiso 1 1 calc R . .
H39B H -0.0169 0.8993 0.5398 0.040 Uiso 1 1 calc R . .
H39C H -0.0225 0.8343 0.4763 0.040 Uiso 1 1 calc R . .
C102 C 0.07366(14) 0.62866(11) 0.12567(10) 0.0263(4) Uani 1 1 d . . .
H102 H 0.1443 0.6192 0.1200 0.032 Uiso 1 1 calc R . .
C42 C 0.06583(14) 0.93848(10) 0.35592(9) 0.0227(4) Uani 1 1 d . . .
C90 C 0.75785(13) 0.59495(11) 0.18895(10) 0.0253(4) Uani 1 1 d . . .
H90 H 0.8039 0.6169 0.1604 0.030 Uiso 1 1 calc R . .
C32 C -0.04699(14) 0.63420(11) 0.51014(10) 0.0274(4) Uani 1 1 d . . .
H32 H -0.0007 0.6074 0.5327 0.033 Uiso 1 1 calc R . .
C10 C 0.49032(13) 0.81518(11) 0.36426(10) 0.0258(4) Uani 1 1 d . . .
H10 H 0.4970 0.8574 0.3417 0.031 Uiso 1 1 calc R . .
C38 C 0.11416(15) 0.80401(11) 0.56707(9) 0.0254(4) Uani 1 1 d . . .
H38A H 0.0774 0.7572 0.5451 0.038 Uiso 1 1 calc R . .
H38B H 0.0805 0.8263 0.6052 0.038 Uiso 1 1 calc R . .
H38C H 0.1807 0.7923 0.5817 0.038 Uiso 1 1 calc R . .
C47 C 0.00524(14) 0.86352(11) 0.33590(10) 0.0247(4) Uani 1 1 d . . .
H47 H 0.0229 0.8299 0.3689 0.030 Uiso 1 1 calc R . .
C28 C -0.09753(14) 0.69052(11) 0.41714(11) 0.0291(4) Uani 1 1 d . . .
H28 H -0.0862 0.7028 0.3751 0.035 Uiso 1 1 calc R . .
C50 C 0.30959(14) 1.01780(11) 0.45131(10) 0.0256(4) Uani 1 1 d . . .
H50 H 0.3134 0.9712 0.4725 0.031 Uiso 1 1 calc R . .
C15 C 0.54830(14) 0.76105(11) 0.58112(10) 0.0250(4) Uani 1 1 d . . .
H15 H 0.5739 0.7392 0.5413 0.030 Uiso 1 1 calc R . .
C65 C 0.62628(14) 0.82076(11) 0.07825(10) 0.0258(4) Uani 1 1 d . . .
C22 C 0.12648(15) 0.52921(12) 0.33402(10) 0.0289(4) Uani 1 1 d . . .
H22 H 0.1823 0.5630 0.3338 0.035 Uiso 1 1 calc R . .
C85 C 0.42648(14) 0.43615(11) 0.21982(10) 0.0271(4) Uani 1 1 d . . .
H85 H 0.4421 0.4140 0.1771 0.032 Uiso 1 1 calc R . .
C35 C 0.31530(15) 0.52651(12) 0.64130(10) 0.0302(4) Uani 1 1 d . . .
H35A H 0.3710 0.5644 0.6505 0.045 Uiso 1 1 calc R . .
H35B H 0.3329 0.4803 0.6583 0.045 Uiso 1 1 calc R . .
H35C H 0.2585 0.5471 0.6627 0.045 Uiso 1 1 calc R . .
C81 C 0.26609(15) 0.41220(12) -0.00113(10) 0.0295(4) Uani 1 1 d . . .
H81 H 0.2384 0.3805 -0.0402 0.035 Uiso 1 1 calc R . .
C45 C 0.18146(15) 1.07407(11) 0.38399(10) 0.0277(4) Uani 1 1 d . . .
H45 H 0.2205 1.1207 0.3935 0.033 Uiso 1 1 calc R . .
C70 C 0.64491(15) 0.76720(12) 0.02529(10) 0.0287(4) Uani 1 1 d . . .
H70 H 0.6154 0.7171 0.0210 0.034 Uiso 1 1 calc R . .
C11 C 0.52757(14) 0.74720(12) 0.33983(10) 0.0268(4) Uani 1 1 d . . .
H11 H 0.5606 0.7424 0.3006 0.032 Uiso 1 1 calc R . .
C43 C 0.03833(15) 1.00260(11) 0.33074(10) 0.0266(4) Uani 1 1 d . . .
H43 H -0.0213 1.0001 0.3036 0.032 Uiso 1 1 calc R . .
C40 C 0.17608(15) 0.93328(11) 0.55542(10) 0.0257(4) Uani 1 1 d . . .
H40A H 0.2449 0.9231 0.5652 0.039 Uiso 1 1 calc R . .
H40B H 0.1464 0.9503 0.5966 0.039 Uiso 1 1 calc R . .
H40C H 0.1727 0.9731 0.5277 0.039 Uiso 1 1 calc R . .
C26 C -0.02880(14) 0.50155(11) 0.37243(11) 0.0286(4) Uani 1 1 d . . .
H26 H -0.0810 0.5160 0.3988 0.034 Uiso 1 1 calc R . .
C12 C 0.51682(14) 0.68600(12) 0.37239(10) 0.0266(4) Uani 1 1 d . . .
H12 H 0.5431 0.6392 0.3556 0.032 Uiso 1 1 calc R . .
C54 C 0.30435(13) 0.69734(11) 0.03228(9) 0.0232(4) Uani 1 1 d . . .
C82 C 0.36457(15) 0.43621(12) 0.00496(10) 0.0287(4) Uani 1 1 d . . .
H82 H 0.4049 0.4203 -0.0296 0.034 Uiso 1 1 calc R . .
C57 C 0.39929(14) 0.66509(12) 0.01018(9) 0.0269(4) Uani 1 1 d . . .
H57A H 0.4539 0.7032 0.0244 0.040 Uiso 1 1 calc R . .
H57B H 0.3941 0.6518 -0.0379 0.040 Uiso 1 1 calc R . .
H57C H 0.4112 0.6194 0.0298 0.040 Uiso 1 1 calc R . .
C75 C 0.64741(15) 0.92962(12) 0.28660(11) 0.0298(4) Uani 1 1 d . . .
H75 H 0.7033 0.9354 0.3175 0.036 Uiso 1 1 calc R . .
C72 C 0.48517(15) 0.91212(12) 0.19715(10) 0.0289(4) Uani 1 1 d . . .
H72 H 0.4287 0.9064 0.1666 0.035 Uiso 1 1 calc R . .
C87 C 0.40978(15) 0.42462(12) 0.33235(10) 0.0306(5) Uani 1 1 d . . .
H87 H 0.4136 0.3954 0.3671 0.037 Uiso 1 1 calc R . .
C98 C 0.11484(15) 0.83748(12) 0.10579(10) 0.0281(4) Uani 1 1 d . . .
C80 C 0.20854(14) 0.43431(12) 0.04934(10) 0.0289(4) Uani 1 1 d . . .
H80 H 0.1413 0.4169 0.0457 0.035 Uiso 1 1 calc R . .
C55 C 0.22013(15) 0.63863(13) 0.00404(10) 0.0296(4) Uani 1 1 d . . .
H55A H 0.2282 0.5920 0.0229 0.044 Uiso 1 1 calc R . .
H55B H 0.2211 0.6271 -0.0439 0.044 Uiso 1 1 calc R . .
H55C H 0.1573 0.6593 0.0151 0.044 Uiso 1 1 calc R . .
C25 C -0.03441(15) 0.43044(12) 0.33352(11) 0.0338(5) Uani 1 1 d . . .
H25 H -0.0901 0.3965 0.3336 0.041 Uiso 1 1 calc R . .
C18 C 0.47685(17) 0.82429(12) 0.69723(11) 0.0329(5) Uani 1 1 d . . .
H18 H 0.4517 0.8462 0.7372 0.039 Uiso 1 1 calc R . .
C88 C 0.38138(15) 0.49825(12) 0.34367(10) 0.0307(4) Uani 1 1 d . . .
H88 H 0.3656 0.5201 0.3864 0.037 Uiso 1 1 calc R . .
C44 C 0.09559(16) 1.06981(11) 0.34417(10) 0.0293(4) Uani 1 1 d . . .
H44 H 0.0759 1.1130 0.3260 0.035 Uiso 1 1 calc R . .
C34 C 0.37355(15) 0.46956(12) 0.53328(11) 0.0293(4) Uani 1 1 d . . .
H34A H 0.3558 0.4579 0.4857 0.044 Uiso 1 1 calc R . .
H34B H 0.3861 0.4223 0.5503 0.044 Uiso 1 1 calc R . .
H34C H 0.4329 0.5040 0.5419 0.044 Uiso 1 1 calc R . .
C73 C 0.49268(16) 0.97056(12) 0.25009(11) 0.0326(5) Uani 1 1 d . . .
H73 H 0.4413 1.0044 0.2559 0.039 Uiso 1 1 calc R . .
C91 C 0.79320(15) 0.62628(13) 0.25989(10) 0.0316(5) Uani 1 1 d . . .
H91A H 0.7464 0.6093 0.2892 0.047 Uiso 1 1 calc R . .
H91B H 0.7981 0.6820 0.2661 0.047 Uiso 1 1 calc R . .
H91C H 0.8579 0.6077 0.2703 0.047 Uiso 1 1 calc R . .
C16 C 0.60817(15) 0.77310(11) 0.63959(10) 0.0300(5) Uani 1 1 d . . .
H16 H 0.6744 0.7592 0.6395 0.036 Uiso 1 1 calc R . .
C86 C 0.43243(15) 0.39384(12) 0.27053(11) 0.0315(5) Uani 1 1 d . . .
H86 H 0.4524 0.3431 0.2624 0.038 Uiso 1 1 calc R . .
C56 C 0.29084(16) 0.77013(13) 0.00292(10) 0.0315(5) Uani 1 1 d . . .
H56A H 0.2263 0.7889 0.0120 0.047 Uiso 1 1 calc R . .
H56B H 0.2953 0.7592 -0.0448 0.047 Uiso 1 1 calc R . .
H56C H 0.3423 0.8089 0.0227 0.047 Uiso 1 1 calc R . .
C74 C 0.57414(16) 0.98002(11) 0.29448(11) 0.0306(4) Uani 1 1 d . . .
H74 H 0.5799 1.0210 0.3304 0.037 Uiso 1 1 calc R . .
C103 C 0.05561(16) 0.62307(12) 0.19657(11) 0.0321(5) Uani 1 1 d . . .
H10A H 0.1016 0.6589 0.2263 0.048 Uiso 1 1 calc R . .
H10B H 0.0656 0.5712 0.2046 0.048 Uiso 1 1 calc R . .
H10C H -0.0120 0.6355 0.2045 0.048 Uiso 1 1 calc R . .
C95 C -0.03848(15) 0.72750(13) 0.09713(11) 0.0330(5) Uani 1 1 d . . .
H95 H -0.0913 0.6901 0.0942 0.040 Uiso 1 1 calc R . .
C31 C -0.13203(15) 0.65490(13) 0.53856(12) 0.0351(5) Uani 1 1 d . . .
H31 H -0.1441 0.6422 0.5804 0.042 Uiso 1 1 calc R . .
C48 C -0.10513(15) 0.87272(12) 0.33497(11) 0.0319(5) Uani 1 1 d . . .
H48A H -0.1402 0.8224 0.3260 0.048 Uiso 1 1 calc R . .
H48B H -0.1253 0.9021 0.3005 0.048 Uiso 1 1 calc R . .
H48C H -0.1208 0.8995 0.3778 0.048 Uiso 1 1 calc R . .
C17 C 0.57271(16) 0.80473(11) 0.69726(10) 0.0319(5) Uani 1 1 d . . .
H17 H 0.6141 0.8131 0.7371 0.038 Uiso 1 1 calc R . .
C69 C 0.70557(16) 0.78478(14) -0.02183(11) 0.0339(5) Uani 1 1 d . . .
H69 H 0.7170 0.7470 -0.0579 0.041 Uiso 1 1 calc R . .
C24 C 0.03991(16) 0.40878(12) 0.29490(11) 0.0347(5) Uani 1 1 d . . .
H24 H 0.0359 0.3600 0.2681 0.042 Uiso 1 1 calc R . .
C29 C -0.18268(15) 0.71124(12) 0.44536(13) 0.0367(5) Uani 1 1 d . . .
H29 H -0.2296 0.7374 0.4226 0.044 Uiso 1 1 calc R . .
C51 C 0.32029(16) 1.08661(12) 0.50614(11) 0.0346(5) Uani 1 1 d . . .
H51A H 0.3784 1.0826 0.5359 0.052 Uiso 1 1 calc R . .
H51B H 0.2616 1.0882 0.5308 0.052 Uiso 1 1 calc R . .
H51C H 0.3278 1.1332 0.4870 0.052 Uiso 1 1 calc R . .
C52 C 0.39454(15) 1.01916(12) 0.40765(11) 0.0316(5) Uani 1 1 d . . .
H52A H 0.3873 0.9743 0.3730 0.047 Uiso 1 1 calc R . .
H52B H 0.4568 1.0187 0.4343 0.047 Uiso 1 1 calc R . .
H52C H 0.3942 1.0654 0.3875 0.047 Uiso 1 1 calc R . .
C23 C 0.12111(16) 0.45863(13) 0.29528(11) 0.0337(5) Uani 1 1 d . . .
H23 H 0.1731 0.4440 0.2688 0.040 Uiso 1 1 calc R . .
C92 C 0.76309(16) 0.50934(13) 0.17549(13) 0.0384(5) Uani 1 1 d . . .
H92A H 0.7215 0.4862 0.2046 0.058 Uiso 1 1 calc R . .
H92B H 0.8312 0.4963 0.1836 0.058 Uiso 1 1 calc R . .
H92C H 0.7399 0.4901 0.1295 0.058 Uiso 1 1 calc R . .
C49 C 0.03022(17) 0.82410(13) 0.26936(11) 0.0363(5) Uani 1 1 d . . .
H49A H 0.0141 0.8561 0.2361 0.055 Uiso 1 1 calc R . .
H49B H -0.0078 0.7751 0.2579 0.055 Uiso 1 1 calc R . .
H49C H 0.1005 0.8155 0.2709 0.055 Uiso 1 1 calc R . .
C30 C -0.19966(15) 0.69408(13) 0.50616(13) 0.0385(5) Uani 1 1 d . . .
H30 H -0.2577 0.7091 0.5260 0.046 Uiso 1 1 calc R . .
C97 C 0.01814(16) 0.85432(13) 0.09198(11) 0.0358(5) Uani 1 1 d . . .
H97 H 0.0044 0.9044 0.0853 0.043 Uiso 1 1 calc R . .
C99 C 0.19551(16) 0.90074(12) 0.11620(12) 0.0338(5) Uani 1 1 d . . .
H99 H 0.2598 0.8764 0.1149 0.041 Uiso 1 1 calc R . .
C66 C 0.67214(17) 0.89303(13) 0.08345(11) 0.0350(5) Uani 1 1 d . . .
H66 H 0.6615 0.9310 0.1196 0.042 Uiso 1 1 calc R . .
C68 C 0.74923(17) 0.85688(14) -0.01634(11) 0.0388(5) Uani 1 1 d . . .
H68 H 0.7900 0.8693 -0.0489 0.047 Uiso 1 1 calc R . .
C104 C 0.01136(16) 0.56621(13) 0.07926(12) 0.0356(5) Uani 1 1 d . . .
H10D H 0.0298 0.5163 0.0885 0.053 Uiso 1 1 calc R . .
H10E H 0.0226 0.5703 0.0336 0.053 Uiso 1 1 calc R . .
H10F H -0.0583 0.5719 0.0860 0.053 Uiso 1 1 calc R . .
C100 C 0.19448(18) 0.94965(13) 0.18328(13) 0.0410(5) Uani 1 1 d . . .
H10G H 0.1303 0.9714 0.1873 0.062 Uiso 1 1 calc R . .
H10H H 0.2461 0.9908 0.1883 0.062 Uiso 1 1 calc R . .
H10I H 0.2064 0.9183 0.2177 0.062 Uiso 1 1 calc R . .
C67 C 0.73365(18) 0.91037(14) 0.03618(12) 0.0406(6) Uani 1 1 d . . .
H67 H 0.7649 0.9599 0.0406 0.049 Uiso 1 1 calc R . .
C96 C -0.05832(16) 0.79999(14) 0.08774(12) 0.0381(5) Uani 1 1 d . . .
H96 H -0.1241 0.8125 0.0784 0.046 Uiso 1 1 calc R . .
C101 C 0.1901(2) 0.95031(15) 0.06226(14) 0.0491(6) Uani 1 1 d . . .
H10J H 0.1894 0.9180 0.0191 0.074 Uiso 1 1 calc R . .
H10K H 0.2475 0.9866 0.0686 0.074 Uiso 1 1 calc R . .
H10L H 0.1301 0.9781 0.0645 0.074 Uiso 1 1 calc R . .
C107 C 0.1436(2) 0.28728(18) 0.16101(15) 0.0590(8) Uani 1 1 d . . .
H107 H 0.1646 0.3374 0.1557 0.071 Uiso 1 1 calc R . .
C106 C 0.0596(3) 0.25314(19) 0.12591(15) 0.0617(8) Uani 1 1 d . . .
C108 C 0.1983(2) 0.2505(2) 0.20380(17) 0.0630(8) Uani 1 1 d . . .
H108 H 0.2562 0.2750 0.2278 0.076 Uiso 1 1 calc R . .
C120 C 0.4789(3) 1.0115(2) 0.03252(17) 0.0207(7) Uani 0.50 1 d P . 1
H12A H 0.4065 1.0033 0.0260 0.025 Uiso 0.50 1 calc PR . 1
H12B H 0.5027 0.9779 0.0633 0.025 Uiso 0.50 1 calc PR . 1
C109 C 0.1678(2) 0.1785(2) 0.2111(2) 0.0762(11) Uani 1 1 d . . .
H109 H 0.2046 0.1520 0.2401 0.091 Uiso 1 1 calc R . .
C110 C 0.0847(2) 0.1449(2) 0.17665(19) 0.0721(9) Uani 1 1 d . . .
H110 H 0.0628 0.0954 0.1828 0.086 Uiso 1 1 calc R . .
C119 C 0.5046(3) 1.0929(2) 0.06359(19) 0.0278(8) Uani 0.50 1 d P A 1
H11O H 0.4825 1.1266 0.0324 0.033 Uiso 0.50 1 calc PR A 1
H11P H 0.5770 1.1008 0.0715 0.033 Uiso 0.50 1 calc PR A 1
C111 C 0.0312(3) 0.1808(2) 0.13313(18) 0.0704(9) Uani 1 1 d . . .
H111 H -0.0253 0.1553 0.1081 0.084 Uiso 1 1 calc R . .
C118 C 0.4592(4) 1.1153(3) 0.1277(2) 0.0370(10) Uani 0.50 1 d P A 1
H11Q H 0.3875 1.1082 0.1202 0.056 Uiso 0.50 1 calc PR A 1
H11R H 0.4779 1.1688 0.1452 0.056 Uiso 0.50 1 calc PR A 1
H11S H 0.4827 1.0834 0.1594 0.056 Uiso 0.50 1 calc PR A 1
C105 C -0.0054(4) 0.2945(3) 0.0851(2) 0.1040(15) Uani 1 1 d . . .
H10M H -0.0073 0.3474 0.1068 0.156 Uiso 1 1 calc R . .
H10N H -0.0718 0.2699 0.0797 0.156 Uiso 1 1 calc R . .
H10O H 0.0200 0.2935 0.0418 0.156 Uiso 1 1 calc R . .
H H 0.3026(18) 0.8428(14) 0.2892(12) 0.037(6) Uiso 1 1 d . . .
HA H 0.2704(16) 0.7065(12) 0.2970(11) 0.028(6) Uiso 1 1 d . . .
C113 C 0.1661(4) 0.8844(3) 0.7600(2) 0.0403(11) Uani 0.50 1 d PD B 1
H11A H 0.1950 0.8863 0.7176 0.048 Uiso 0.50 1 calc PR B 1
H11B H 0.0947 0.8713 0.7506 0.048 Uiso 0.50 1 calc PR B 1
C116 C 0.2328(3) 0.6846(3) 0.7918(2) 0.0391(10) Uani 0.50 1 d PD B 1
H11C H 0.2075 0.6347 0.7664 0.047 Uiso 0.50 1 calc PR B 1
H11D H 0.2056 0.6896 0.8353 0.047 Uiso 0.50 1 calc PR B 1
C115 C 0.1957(4) 0.7442(3) 0.7577(2) 0.0447(12) Uani 0.50 1 d PD B 1
H11E H 0.1240 0.7335 0.7472 0.054 Uiso 0.50 1 calc PR B 1
H11F H 0.2261 0.7410 0.7153 0.054 Uiso 0.50 1 calc PR B 1
C114 C 0.2129(3) 0.8246(3) 0.7937(2) 0.0408(11) Uani 0.50 1 d PD B 1
H11G H 0.1878 0.8270 0.8377 0.049 Uiso 0.50 1 calc PR B 1
H11H H 0.2847 0.8372 0.8004 0.049 Uiso 0.50 1 calc PR B 1
C117 C 0.3396(5) 0.6845(4) 0.8017(4) 0.0619(19) Uani 0.50 1 d PD B 1
H11I H 0.3679 0.6832 0.7593 0.093 Uiso 0.50 1 calc PR B 1
H11J H 0.3574 0.6396 0.8208 0.093 Uiso 0.50 1 calc PR B 1
H11K H 0.3650 0.7307 0.8317 0.093 Uiso 0.50 1 calc PR B 1
C112 C 0.1825(5) 0.9598(3) 0.8027(3) 0.0640(17) Uani 0.50 1 d PDU B 1
H11L H 0.1606 0.9995 0.7781 0.096 Uiso 0.50 1 calc PR B 1
H11M H 0.2526 0.9695 0.8168 0.096 Uiso 0.50 1 calc PR B 1
H11N H 0.1450 0.9603 0.8415 0.096 Uiso 0.50 1 calc PR B 1
C124 C 0.3024(10) 0.7654(7) -0.1937(6) 0.132(4) Uani 0.50 1 d PDU C 2
H124 H 0.2470 0.7428 -0.2218 0.159 Uiso 0.50 1 calc PR C 2
C125 C 0.3786(8) 0.7220(7) -0.1777(5) 0.097(3) Uani 0.50 1 d PD C 2
H125 H 0.3766 0.6689 -0.1937 0.116 Uiso 0.50 1 calc PR C 2
C126 C 0.4594(9) 0.7592(7) -0.1367(5) 0.118(3) Uani 0.50 1 d PD C 2
H126 H 0.5115 0.7296 -0.1245 0.141 Uiso 0.50 1 calc PR C 2
C121 C 0.4669(9) 0.8362(7) -0.1136(6) 0.119(4) Uani 0.50 1 d PD C 2
H121 H 0.5235 0.8599 -0.0873 0.143 Uiso 0.50 1 calc PR C 2
C122 C 0.3914(9) 0.8759(7) -0.1296(6) 0.126(4) Uani 0.50 1 d PD C 2
H122 H 0.3938 0.9292 -0.1143 0.152 Uiso 0.50 1 calc PR C 2
C123 C 0.3075(7) 0.8401(7) -0.1690(5) 0.104(3) Uani 0.50 1 d PD C 2
H123 H 0.2537 0.8695 -0.1783 0.124 Uiso 0.50 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Mg1 N1 64.12(6) . .
N2 Mg1 C36 32.11(6) . .
N1 Mg1 C36 32.09(6) . .
N2 Mg1 C9 100.43(7) . .
N1 Mg1 C9 94.61(6) . .
C36 Mg1 C9 97.16(6) . .
N2 Mg1 Mg2 133.88(5) . .
N1 Mg1 Mg2 148.58(5) . .
C36 Mg1 Mg2 157.44(5) . .
C9 Mg1 Mg2 104.34(6) . .
N2 Mg1 H 101.1(8) . .
N1 Mg1 H 164.3(8) . .
C36 Mg1 H 133.1(8) . .
C9 Mg1 H 93.2(7) . .
Mg2 Mg1 H 39.9(7) . .
N2 Mg1 HA 150.4(7) . .
N1 Mg1 HA 107.2(7) . .
C36 Mg1 HA 134.6(7) . .
C9 Mg1 HA 108.6(7) . .
Mg2 Mg1 HA 43.1(7) . .
H Mg1 HA 83.0(10) . .
N4 Mg2 N3 64.86(7) . .
N4 Mg2 C53 32.35(6) . .
N3 Mg2 C53 32.51(6) . .
N4 Mg2 Mg1 138.91(5) . .
N3 Mg2 Mg1 154.77(5) . .
C53 Mg2 Mg1 169.25(5) . .
N4 Mg2 H 123.2(8) . .
N3 Mg2 H 141.7(8) . .
C53 Mg2 H 141.9(8) . .
Mg1 Mg2 H 42.6(8) . .
N4 Mg2 HA 124.7(7) . .
N3 Mg2 HA 123.4(7) . .
C53 Mg2 HA 131.7(7) . .
Mg1 Mg2 HA 42.2(7) . .
H Mg2 HA 84.8(10) . .
C36 N1 C1 131.68(15) . .
C36 N1 Mg1 91.89(11) . .
C1 N1 Mg1 132.39(12) . .
C36 N2 C41 131.97(16) . .
C36 N2 Mg1 93.82(11) . .
C41 N2 Mg1 132.17(12) . .
C53 N3 C58 135.29(16) . .
C53 N3 Mg2 92.24(11) . .
C58 N3 Mg2 131.71(12) . .
C53 N4 C93 132.24(16) . .
C53 N4 Mg2 92.73(11) . .
C93 N4 Mg2 135.03(13) . .
N1 C36 N2 109.89(16) . .
N1 C36 C37 126.54(15) . .
N2 C36 C37 123.55(16) . .
N1 C36 Mg1 56.01(9) . .
N2 C36 Mg1 54.07(10) . .
C37 C36 Mg1 174.17(12) . .
C60 C59 C58 119.72(16) . .
C60 C59 C77 120.00(16) . .
C58 C59 C77 120.28(16) . .
C83 C78 C79 118.41(17) . .
C83 C78 C77 123.07(16) . .
C79 C78 C77 118.44(17) . .
C5 C6 C1 119.03(16) . .
C5 C6 C20 120.27(15) . .
C1 C6 C20 120.66(15) . .
C59 C58 C63 118.73(16) . .
C59 C58 N3 119.75(15) . .
C63 C58 N3 120.40(16) . .
C3 C2 C1 120.14(16) . .
C3 C2 C7 121.20(15) . .
C1 C2 C7 118.35(15) . .
C63 C62 C61 122.55(16) . .
C63 C62 H62 118.7 . .
C61 C62 H62 118.7 . .
C59 C60 C61 122.11(17) . .
C59 C60 H60 118.9 . .
C61 C60 H60 118.9 . .
C2 C3 C4 121.67(16) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C62 C63 C58 119.34(16) . .
C62 C63 C64 120.24(16) . .
C58 C63 C64 120.36(16) . .
C15 C14 C19 118.33(18) . .
C15 C14 C7 123.83(18) . .
C19 C14 C7 117.84(17) . .
C8 C7 C2 109.61(14) . .
C8 C7 C14 113.86(15) . .
C2 C7 C14 112.94(14) . .
C8 C7 H7 106.6 . .
C2 C7 H7 106.6 . .
C14 C7 H7 106.6 . .
C6 C1 C2 118.88(16) . .
C6 C1 N1 120.76(15) . .
C2 C1 N1 119.45(15) . .
C78 C77 C84 109.88(14) . .
C78 C77 C59 113.22(15) . .
C84 C77 C59 114.15(14) . .
C78 C77 H77 106.3 . .
C84 C77 H77 106.3 . .
C59 C77 H77 106.3 . .
C32 C27 C28 118.38(19) . .
C32 C27 C20 122.34(17) . .
C28 C27 C20 119.28(18) . .
C4 C5 C6 122.67(16) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
N4 C53 N3 110.17(16) . .
N4 C53 C54 123.31(16) . .
N3 C53 C54 126.40(16) . .
N4 C53 Mg2 54.92(9) . .
N3 C53 Mg2 55.25(10) . .
C54 C53 Mg2 176.10(13) . .
C38 C37 C40 107.89(15) . .
C38 C37 C36 114.22(15) . .
C40 C37 C36 109.16(15) . .
C38 C37 C39 107.66(15) . .
C40 C37 C39 107.95(16) . .
C36 C37 C39 109.77(15) . .
C13 C8 C9 118.29(17) . .
C13 C8 C7 121.29(16) . .
C9 C8 C7 120.41(16) . .
C62 C61 C60 117.53(17) . .
C62 C61 C90 119.91(16) . .
C60 C61 C90 122.48(17) . .
C95 C94 C93 118.75(19) . .
C95 C94 C102 119.55(18) . .
C93 C94 C102 121.59(17) . .
C26 C21 C22 118.12(18) . .
C26 C21 C20 123.58(17) . .
C22 C21 C20 118.28(16) . .
C5 C4 C3 117.46(16) . .
C5 C4 C33 121.33(16) . .
C3 C4 C33 120.99(16) . .
C89 C84 C85 118.05(18) . .
C89 C84 C77 119.18(17) . .
C85 C84 C77 122.73(17) . .
C27 C20 C6 113.39(15) . .
C27 C20 C21 112.80(15) . .
C6 C20 C21 110.79(15) . .
C27 C20 H20 106.4 . .
C6 C20 H20 106.4 . .
C21 C20 H20 106.4 . .
C98 C93 C94 120.03(18) . .
C98 C93 N4 119.95(17) . .
C94 C93 N4 119.07(17) . .
C46 C41 C42 119.80(17) . .
C46 C41 N2 119.87(16) . .
C42 C41 N2 119.19(16) . .
C4 C33 C34 110.32(15) . .
C4 C33 C35 112.49(16) . .
C34 C33 C35 110.69(16) . .
C4 C33 H33 107.7 . .
C34 C33 H33 107.7 . .
C35 C33 H33 107.7 . .
C78 C83 C82 120.80(18) . .
C78 C83 H83 119.6 . .
C82 C83 H83 119.6 . .
C10 C9 C8 121.02(18) . .
C10 C9 Mg1 93.40(12) . .
C8 C9 Mg1 92.40(11) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
Mg1 C9 H9 84.1 . .
C45 C46 C41 119.04(18) . .
C45 C46 C50 119.35(17) . .
C41 C46 C50 121.55(17) . .
C12 C13 C8 120.37(17) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
C72 C71 C76 118.18(18) . .
C72 C71 C64 119.86(17) . .
C76 C71 C64 121.83(18) . .
C80 C79 C78 120.97(19) . .
C80 C79 H79 119.5 . .
C78 C79 H79 119.5 . .
C84 C89 C88 121.22(19) . .
C84 C89 H89 119.4 . .
C88 C89 H89 119.4 . .
C18 C19 C14 121.0(2) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
C75 C76 C71 120.88(19) . .
C75 C76 H76 119.6 . .
C71 C76 H76 119.6 . .
C71 C64 C63 111.80(15) . .
C71 C64 C65 112.09(15) . .
C63 C64 C65 113.58(16) . .
C71 C64 H64 106.3 . .
C63 C64 H64 106.3 . .
C65 C64 H64 106.3 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C94 C102 C103 111.09(17) . .
C94 C102 C104 113.01(17) . .
C103 C102 C104 109.68(17) . .
C94 C102 H102 107.6 . .
C103 C102 H102 107.6 . .
C104 C102 H102 107.6 . .
C43 C42 C41 118.85(17) . .
C43 C42 C47 120.16(17) . .
C41 C42 C47 120.84(16) . .
C61 C90 C92 113.92(16) . .
C61 C90 C91 109.84(17) . .
C92 C90 C91 110.64(18) . .
C61 C90 H90 107.4 . .
C92 C90 H90 107.4 . .
C91 C90 H90 107.4 . .
C31 C32 C27 120.8(2) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
C11 C10 C9 119.82(18) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
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 . .
C49 C47 C42 110.60(17) . .
C49 C47 C48 109.70(17) . .
C42 C47 C48 113.01(17) . .
C49 C47 H47 107.8 . .
C42 C47 H47 107.8 . .
C48 C47 H47 107.8 . .
C29 C28 C27 121.0(2) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C46 C50 C52 110.66(17) . .
C46 C50 C51 112.98(17) . .
C52 C50 C51 110.31(16) . .
C46 C50 H50 107.6 . .
C52 C50 H50 107.6 . .
C51 C50 H50 107.6 . .
C14 C15 C16 120.4(2) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C70 C65 C66 117.54(19) . .
C70 C65 C64 120.80(17) . .
C66 C65 C64 121.53(19) . .
C23 C22 C21 121.15(19) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C84 C85 C86 120.9(2) . .
C84 C85 H85 119.6 . .
C86 C85 H85 119.6 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C80 C81 C82 119.82(18) . .
C80 C81 H81 120.1 . .
C82 C81 H81 120.1 . .
C44 C45 C46 121.25(18) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C65 C70 C69 121.6(2) . .
C65 C70 H70 119.2 . .
C69 C70 H70 119.2 . .
C10 C11 C12 119.76(18) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C44 C43 C42 121.45(19) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C21 C26 C25 120.88(19) . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C11 C12 C13 120.71(19) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C57 C54 C56 107.76(16) . .
C57 C54 C55 107.63(16) . .
C56 C54 C55 109.12(16) . .
C57 C54 C53 112.97(15) . .
C56 C54 C53 108.23(16) . .
C55 C54 C53 111.04(15) . .
C81 C82 C83 119.9(2) . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C76 C75 C74 120.1(2) . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C73 C72 C71 120.95(19) . .
C73 C72 H72 119.5 . .
C71 C72 H72 119.5 . .
C86 C87 C88 119.36(19) . .
C86 C87 H87 120.3 . .
C88 C87 H87 120.3 . .
C97 C98 C93 118.79(19) . .
C97 C98 C99 119.54(19) . .
C93 C98 C99 121.51(18) . .
C81 C80 C79 120.02(18) . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
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 . .
C24 C25 C26 120.39(19) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C17 C18 C19 120.1(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C87 C88 C89 120.1(2) . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C45 C44 C43 119.62(18) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C74 C73 C72 120.3(2) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C17 C16 C15 120.6(2) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C87 C86 C85 120.43(19) . .
C87 C86 H86 119.8 . .
C85 C86 H86 119.8 . .
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 . .
C73 C74 C75 119.6(2) . .
C73 C74 H74 120.2 . .
C75 C74 H74 120.2 . .
C102 C103 H10A 109.5 . .
C102 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C102 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C96 C95 C94 121.7(2) . .
C96 C95 H95 119.2 . .
C94 C95 H95 119.2 . .
C32 C31 C30 120.0(2) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C16 C17 C18 119.52(19) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C68 C69 C70 120.0(2) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C25 C24 C23 119.4(2) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C30 C29 C28 120.0(2) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C22 C23 C24 120.1(2) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C29 C30 C31 119.8(2) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C96 C97 C98 121.4(2) . .
C96 C97 H97 119.3 . .
C98 C97 H97 119.3 . .
C100 C99 C98 111.15(18) . .
C100 C99 C101 110.20(19) . .
C98 C99 C101 112.68(19) . .
C100 C99 H99 107.5 . .
C98 C99 H99 107.5 . .
C101 C99 H99 107.5 . .
C65 C66 C67 120.7(2) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
C67 C68 C69 119.5(2) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C102 C104 H10D 109.5 . .
C102 C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C102 C104 H10F 109.5 . .
H10D C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
C99 C100 H10G 109.5 . .
C99 C100 H10H 109.5 . .
H10G C100 H10H 109.5 . .
C99 C100 H10I 109.5 . .
H10G C100 H10I 109.5 . .
H10H C100 H10I 109.5 . .
C68 C67 C66 120.5(2) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
C95 C96 C97 119.30(19) . .
C95 C96 H96 120.3 . .
C97 C96 H96 120.3 . .
C99 C101 H10J 109.5 . .
C99 C101 H10K 109.5 . .
H10J C101 H10K 109.5 . .
C99 C101 H10L 109.5 . .
H10J C101 H10L 109.5 . .
H10K C101 H10L 109.5 . .
C106 C107 C108 121.5(3) . .
C106 C107 H107 119.2 . .
C108 C107 H107 119.2 . .
C111 C106 C107 118.6(3) . .
C111 C106 C105 119.0(4) . .
C107 C106 C105 122.2(3) . .
C109 C108 C107 118.9(3) . .
C109 C108 H108 120.5 . .
C107 C108 H108 120.5 . .
C119 C120 C120 114.2(4) . 2_675
C119 C120 H12A 108.7 . .
C120 C120 H12A 108.7 2_675 .
C119 C120 H12B 108.7 . .
C120 C120 H12B 108.7 2_675 .
H12A C120 H12B 107.6 . .
C110 C109 C108 119.5(3) . .
C110 C109 H109 120.2 . .
C108 C109 H109 120.2 . .
C109 C110 C111 121.7(3) . .
C109 C110 H110 119.2 . .
C111 C110 H110 119.2 . .
C120 C119 C118 113.3(3) . .
C120 C119 H11O 108.9 . .
C118 C119 H11O 108.9 . .
C120 C119 H11P 108.9 . .
C118 C119 H11P 108.9 . .
H11O C119 H11P 107.7 . .
C106 C111 C110 119.7(3) . .
C106 C111 H111 120.2 . .
C110 C111 H111 120.2 . .
C106 C105 H10M 109.5 . .
C106 C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
C106 C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
C112 C113 C114 109.9(4) . .
C112 C113 H11A 109.7 . .
C114 C113 H11A 109.7 . .
C112 C113 H11B 109.7 . .
C114 C113 H11B 109.7 . .
H11A C113 H11B 108.2 . .
C115 C116 C117 115.5(5) . .
C115 C116 H11C 108.4 . .
C117 C116 H11C 108.4 . .
C115 C116 H11D 108.4 . .
C117 C116 H11D 108.4 . .
H11C C116 H11D 107.5 . .
C116 C115 C114 116.5(4) . .
C116 C115 H11E 108.2 . .
C114 C115 H11E 108.2 . .
C116 C115 H11F 108.2 . .
C114 C115 H11F 108.2 . .
H11E C115 H11F 107.3 . .
C113 C114 C115 115.4(4) . .
C113 C114 H11G 108.4 . .
C115 C114 H11G 108.4 . .
C113 C114 H11H 108.4 . .
C115 C114 H11H 108.4 . .
H11G C114 H11H 107.5 . .
C123 C124 C125 119.1(12) . .
C123 C124 H124 120.4 . .
C125 C124 H124 120.4 . .
C124 C125 C126 117.7(12) . .
C124 C125 H125 121.2 . .
C126 C125 H125 121.2 . .
C121 C126 C125 123.5(12) . .
C121 C126 H126 118.3 . .
C125 C126 H126 118.3 . .
C122 C121 C126 117.0(13) . .
C122 C121 H121 121.5 . .
C126 C121 H121 121.5 . .
C121 C122 C123 121.1(12) . .
C121 C122 H122 119.5 . .
C123 C122 H122 119.5 . .
C124 C123 C122 121.6(11) . .
C124 C123 H123 119.2 . .
C122 C123 H123 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.0393(18) .
Mg1 N1 2.0847(17) .
Mg1 C36 2.513(2) .
Mg1 C9 2.616(2) .
Mg1 Mg2 2.7594(11) .
Mg1 H 1.89(2) .
Mg1 HA 1.86(2) .
Mg2 N4 2.0357(17) .
Mg2 N3 2.0431(18) .
Mg2 C53 2.485(2) .
Mg2 H 1.79(2) .
Mg2 HA 1.89(2) .
N1 C36 1.336(2) .
N1 C1 1.410(2) .
N2 C36 1.339(2) .
N2 C41 1.415(2) .
N3 C53 1.336(2) .
N3 C58 1.410(2) .
N4 C53 1.331(2) .
N4 C93 1.414(2) .
C36 C37 1.533(3) .
C59 C60 1.386(3) .
C59 C58 1.408(3) .
C59 C77 1.530(2) .
C78 C83 1.379(3) .
C78 C79 1.390(3) .
C78 C77 1.520(3) .
C6 C5 1.392(2) .
C6 C1 1.399(2) .
C6 C20 1.521(2) .
C58 C63 1.409(2) .
C2 C3 1.379(2) .
C2 C1 1.406(2) .
C2 C7 1.520(2) .
C62 C63 1.385(3) .
C62 C61 1.386(3) .
C62 H62 0.9500 .
C60 C61 1.386(3) .
C60 H60 0.9500 .
C3 C4 1.394(2) .
C3 H3 0.9500 .
C63 C64 1.521(3) .
C14 C15 1.380(3) .
C14 C19 1.383(3) .
C14 C7 1.523(2) .
C7 C8 1.513(3) .
C7 H7 1.0000 .
C77 C84 1.521(2) .
C77 H77 1.0000 .
C27 C32 1.383(3) .
C27 C28 1.385(3) .
C27 C20 1.514(3) .
C5 C4 1.381(3) .
C5 H5 0.9500 .
C53 C54 1.546(3) .
C37 C38 1.525(2) .
C37 C40 1.530(2) .
C37 C39 1.536(3) .
C8 C13 1.389(3) .
C8 C9 1.390(2) .
C61 C90 1.511(3) .
C94 C95 1.384(3) .
C94 C93 1.408(3) .
C94 C102 1.512(3) .
C21 C26 1.383(3) .
C21 C22 1.387(3) .
C21 C20 1.522(3) .
C4 C33 1.511(2) .
C84 C89 1.377(3) .
C84 C85 1.384(3) .
C20 H20 1.0000 .
C93 C98 1.401(3) .
C41 C46 1.406(3) .
C41 C42 1.408(3) .
C33 C34 1.521(3) .
C33 C35 1.520(3) .
C33 H33 1.0000 .
C83 C82 1.384(3) .
C83 H83 0.9500 .
C9 C10 1.389(3) .
C9 H9 0.9500 .
C46 C45 1.389(3) .
C46 C50 1.510(3) .
C13 C12 1.383(3) .
C13 H13 0.9500 .
C71 C72 1.383(3) .
C71 C76 1.390(3) .
C71 C64 1.511(3) .
C79 C80 1.379(3) .
C79 H79 0.9500 .
C89 C88 1.385(3) .
C89 H89 0.9500 .
C19 C18 1.380(3) .
C19 H19 0.9500 .
C76 C75 1.379(3) .
C76 H76 0.9500 .
C64 C65 1.528(3) .
C64 H64 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C102 C103 1.519(3) .
C102 C104 1.527(3) .
C102 H102 1.0000 .
C42 C43 1.386(3) .
C42 C47 1.519(3) .
C90 C92 1.514(3) .
C90 C91 1.517(3) .
C90 H90 1.0000 .
C32 C31 1.380(3) .
C32 H32 0.9500 .
C10 C11 1.374(3) .
C10 H10 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C47 C49 1.511(3) .
C47 C48 1.525(3) .
C47 H47 1.0000 .
C28 C29 1.380(3) .
C28 H28 0.9500 .
C50 C52 1.523(3) .
C50 C51 1.525(3) .
C50 H50 1.0000 .
C15 C16 1.389(3) .
C15 H15 0.9500 .
C65 C70 1.380(3) .
C65 C66 1.390(3) .
C22 C23 1.375(3) .
C22 H22 0.9500 .
C85 C86 1.384(3) .
C85 H85 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C81 C80 1.371(3) .
C81 C82 1.383(3) .
C81 H81 0.9500 .
C45 C44 1.374(3) .
C45 H45 0.9500 .
C70 C69 1.386(3) .
C70 H70 0.9500 .
C11 C12 1.377(3) .
C11 H11 0.9500 .
C43 C44 1.377(3) .
C43 H43 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C26 C25 1.385(3) .
C26 H26 0.9500 .
C12 H12 0.9500 .
C54 C57 1.517(3) .
C54 C56 1.530(3) .
C54 C55 1.533(3) .
C82 H82 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C75 C74 1.380(3) .
C75 H75 0.9500 .
C72 C73 1.379(3) .
C72 H72 0.9500 .
C87 C86 1.370(3) .
C87 C88 1.377(3) .
C87 H87 0.9500 .
C98 C97 1.389(3) .
C98 C99 1.517(3) .
C80 H80 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C25 C24 1.370(3) .
C25 H25 0.9500 .
C18 C17 1.373(3) .
C18 H18 0.9500 .
C88 H88 0.9500 .
C44 H44 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C73 C74 1.375(3) .
C73 H73 0.9500 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C16 C17 1.367(3) .
C16 H16 0.9500 .
C86 H86 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C74 H74 0.9500 .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C95 C96 1.374(3) .
C95 H95 0.9500 .
C31 C30 1.382(3) .
C31 H31 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C17 H17 0.9500 .
C69 C68 1.375(3) .
C69 H69 0.9500 .
C24 C23 1.386(3) .
C24 H24 0.9500 .
C29 C30 1.371(4) .
C29 H29 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C23 H23 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C30 H30 0.9500 .
C97 C96 1.378(3) .
C97 H97 0.9500 .
C99 C100 1.516(3) .
C99 C101 1.527(3) .
C99 H99 1.0000 .
C66 C67 1.395(3) .
C66 H66 0.9500 .
C68 C67 1.362(4) .
C68 H68 0.9500 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C100 H10G 0.9800 .
C100 H10H 0.9800 .
C100 H10I 0.9800 .
C67 H67 0.9500 .
C96 H96 0.9500 .
C101 H10J 0.9800 .
C101 H10K 0.9800 .
C101 H10L 0.9800 .
C107 C106 1.372(5) .
C107 C108 1.379(4) .
C107 H107 0.9500 .
C106 C111 1.363(5) .
C106 C105 1.481(5) .
C108 C109 1.366(5) .
C108 H108 0.9500 .
C120 C119 1.504(6) .
C120 C120 1.505(7) 2_675
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C109 C110 1.354(5) .
C109 H109 0.9500 .
C110 C111 1.371(5) .
C110 H110 0.9500 .
C119 C118 1.508(6) .
C119 H11O 0.9900 .
C119 H11P 0.9900 .
C111 H111 0.9500 .
C118 H11Q 0.9800 .
C118 H11R 0.9800 .
C118 H11S 0.9800 .
C105 H10M 0.9800 .
C105 H10N 0.9800 .
C105 H10O 0.9800 .
C113 C112 1.483(7) .
C113 C114 1.505(6) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C116 C115 1.456(7) .
C116 C117 1.460(8) .
C116 H11C 0.9900 .
C116 H11D 0.9900 .
C115 C114 1.506(6) .
C115 H11E 0.9900 .
C115 H11F 0.9900 .
C114 H11G 0.9900 .
C114 H11H 0.9900 .
C117 H11I 0.9800 .
C117 H11J 0.9800 .
C117 H11K 0.9800 .
C112 H11L 0.9800 .
C112 H11M 0.9800 .
C112 H11N 0.9800 .
C124 C123 1.344(12) .
C124 C125 1.379(13) .
C124 H124 0.9500 .
C125 C126 1.411(12) .
C125 H125 0.9500 .
C126 C121 1.376(12) .
C126 H126 0.9500 .
C121 C122 1.332(12) .
C121 H121 0.9500 .
C122 C123 1.419(12) .
C122 H122 0.9500 .
C123 H123 0.9500 .
