#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:32:31 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705425.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_7705425
loop_
_publ_author_name
'Rösch, Andreas'
'Schreiner, Simon H. F.'
'Schüler, Philipp'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Magnesium bis(amidinate) and bis(guanidinate) complexes: impact of the
 ligand backbone and bridging groups on the coordination behaviour.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13072
_journal_page_last               13082
_journal_paper_doi               10.1039/d0dt01923b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C72 H112 Mg2 N8 [+ solvent]'
_chemical_formula_sum            'C72 H112 Mg2 N8'
_chemical_formula_weight         1138.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.288(1)
_cell_angle_beta                 97.150(1)
_cell_angle_gamma                108.083(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8996(2)
_cell_length_b                   12.4467(2)
_cell_length_c                   31.2573(5)
_cell_measurement_reflns_used    46795
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.842
_cell_measurement_theta_min      3.755
_cell_volume                     3613.88(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_min         3.755
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+1.0083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12271
_reflns_number_total             14228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01923b2.cif
_cod_data_source_block           FO7068_4a
_cod_depositor_comments
'Adding full bibliography for 7705422--7705428.cif.'
_cod_database_code               7705425
_shelx_shelxl_version_number     2018/3
_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   0.903
_shelx_estimated_absorpt_t_max   0.976
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 0.38923(4) 0.37981(3) 0.80713(2) 0.01948(9) Uani 1 1 d . . . . .
Mg2 Mg 0.31351(4) 0.26145(3) 0.67040(2) 0.01807(9) Uani 1 1 d . . . . .
N1 N 0.37658(11) 0.54107(8) 0.81457(3) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.21182(11) 0.40085(8) 0.77151(3) 0.0203(2) Uani 1 1 d . . . . .
N3 N 0.15088(11) 0.18645(8) 0.70447(3) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.24026(11) 0.08798(8) 0.66099(3) 0.01832(19) Uani 1 1 d . . . . .
N5 N 0.46772(11) 0.28877(8) 0.85133(3) 0.0210(2) Uani 1 1 d . . . . .
N6 N 0.54182(11) 0.31785(8) 0.78765(3) 0.0201(2) Uani 1 1 d . . . . .
N7 N 0.50502(11) 0.38602(8) 0.68874(3) 0.0189(2) Uani 1 1 d . . . . .
N8 N 0.37157(10) 0.37451(8) 0.62524(3) 0.01771(19) Uani 1 1 d . . . . .
C1 C 0.42816(13) 0.63802(9) 0.84541(4) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.34735(14) 0.65169(10) 0.87821(4) 0.0232(2) Uani 1 1 d . . . . .
C3 C 0.40429(15) 0.74626(11) 0.90899(4) 0.0292(3) Uani 1 1 d . . . . .
H3A H 0.350514 0.756756 0.931105 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53775(16) 0.82498(11) 0.90785(4) 0.0323(3) Uani 1 1 d . . . . .
H4A H 0.573959 0.889815 0.928593 0.039 Uiso 1 1 calc R U . . .
C5 C 0.61781(15) 0.80874(11) 0.87644(4) 0.0280(3) Uani 1 1 d . . . . .
H5A H 0.710097 0.862192 0.876181 0.034 Uiso 1 1 calc R U . . .
C6 C 0.56621(13) 0.71555(10) 0.84505(4) 0.0220(2) Uani 1 1 d . . . . .
C7 C 0.20250(14) 0.56484(11) 0.88086(4) 0.0269(3) Uani 1 1 d . . . . .
H7A H 0.159817 0.528751 0.850768 0.032 Uiso 1 1 calc R U . . .
C8 C 0.09655(17) 0.61751(14) 0.89776(5) 0.0407(3) Uani 1 1 d . . . . .
H8A H 0.094975 0.683412 0.882230 0.061 Uiso 1 1 calc R U . . .
H8B H 0.126459 0.641712 0.928816 0.061 Uiso 1 1 calc R U . . .
H8C H 0.000242 0.561186 0.893065 0.061 Uiso 1 1 calc R U . . .
C9 C 0.22087(17) 0.47074(12) 0.90809(5) 0.0365(3) Uani 1 1 d . . . . .
H9A H 0.282862 0.433854 0.895360 0.055 Uiso 1 1 calc R U . . .
H9B H 0.126667 0.414474 0.908638 0.055 Uiso 1 1 calc R U . . .
H9C H 0.264871 0.503568 0.937726 0.055 Uiso 1 1 calc R U . . .
C10 C 0.65656(14) 0.69608(10) 0.81166(4) 0.0255(3) Uani 1 1 d . . . . .
H10A H 0.589190 0.650692 0.785731 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7505(2) 0.80470(13) 0.79651(5) 0.0480(4) Uani 1 1 d . . . . .
H11A H 0.690289 0.849467 0.785525 0.072 Uiso 1 1 calc R U . . .
H11B H 0.799775 0.785344 0.773363 0.072 Uiso 1 1 calc R U . . .
H11C H 0.821798 0.849187 0.820876 0.072 Uiso 1 1 calc R U . . .
C12 C 0.74806(17) 0.62498(15) 0.82904(5) 0.0404(3) Uani 1 1 d . . . . .
H12A H 0.685701 0.553849 0.837392 0.061 Uiso 1 1 calc R U . . .
H12B H 0.816221 0.667499 0.854391 0.061 Uiso 1 1 calc R U . . .
H12C H 0.801021 0.607926 0.806495 0.061 Uiso 1 1 calc R U . . .
C13 C 0.25855(12) 0.51240(9) 0.78446(4) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.19599(13) 0.59980(10) 0.76285(4) 0.0213(2) Uani 1 1 d . . . . .
C15 C 0.2677(2) 0.72281(12) 0.78221(5) 0.0506(5) Uani 1 1 d . . . . .
H15A H 0.228747 0.772637 0.764916 0.076 Uiso 1 1 calc R U . . .
H15B H 0.371592 0.743973 0.782078 0.076 Uiso 1 1 calc R U . . .
H15C H 0.248794 0.730854 0.812066 0.076 Uiso 1 1 calc R U . . .
C16 C 0.03457(18) 0.57086(16) 0.76350(7) 0.0529(5) Uani 1 1 d . . . . .
H16A H 0.002591 0.633226 0.753294 0.079 Uiso 1 1 calc R U . . .
H16B H 0.014512 0.559823 0.793144 0.079 Uiso 1 1 calc R U . . .
H16C H -0.016926 0.500954 0.744471 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2238(2) 0.59701(12) 0.71589(5) 0.0408(4) Uani 1 1 d . . . . .
H17A H 0.188840 0.652938 0.701258 0.061 Uiso 1 1 calc R U . . .
H17B H 0.173209 0.521000 0.700975 0.061 Uiso 1 1 calc R U . . .
H17C H 0.327202 0.615287 0.715313 0.061 Uiso 1 1 calc R U . . .
C18 C 0.08523(14) 0.34039(11) 0.74040(5) 0.0296(3) Uani 1 1 d . . . . .
H18A H 0.095509 0.371986 0.712181 0.035 Uiso 1 1 calc R U . . .
H18B H -0.000230 0.352816 0.750443 0.035 Uiso 1 1 calc R U . . .
C19 C 0.06146(14) 0.21388(10) 0.73410(5) 0.0283(3) Uani 1 1 d . . . . .
H19A H 0.083346 0.186835 0.762507 0.034 Uiso 1 1 calc R U . . .
H19B H -0.040870 0.173587 0.722618 0.034 Uiso 1 1 calc R U . . .
C20 C 0.14820(12) 0.08263(9) 0.68936(3) 0.0167(2) Uani 1 1 d . . . . .
C21 C 0.06259(13) -0.02834(9) 0.70687(4) 0.0201(2) Uani 1 1 d . . . . .
C22 C 0.13324(17) -0.02196(11) 0.75404(4) 0.0304(3) Uani 1 1 d . . . . .
H22A H 0.081168 -0.089207 0.767213 0.046 Uiso 1 1 calc R U . . .
H22B H 0.130112 0.046570 0.770397 0.046 Uiso 1 1 calc R U . . .
H22C H 0.233455 -0.019190 0.754560 0.046 Uiso 1 1 calc R U . . .
C23 C -0.09722(14) -0.03969(11) 0.70511(5) 0.0322(3) Uani 1 1 d . . . . .
H23A H -0.151716 -0.117835 0.709280 0.048 Uiso 1 1 calc R U . . .
H23B H -0.133711 -0.021081 0.676853 0.048 Uiso 1 1 calc R U . . .
H23C H -0.108080 0.012631 0.728091 0.048 Uiso 1 1 calc R U . . .
C24 C 0.06972(15) -0.13839(10) 0.68380(4) 0.0261(3) Uani 1 1 d . . . . .
H24A H 0.021213 -0.203179 0.698821 0.039 Uiso 1 1 calc R U . . .
H24B H 0.170444 -0.133901 0.684115 0.039 Uiso 1 1 calc R U . . .
H24C H 0.022045 -0.148300 0.653751 0.039 Uiso 1 1 calc R U . . .
C25 C 0.24132(13) 0.00325(9) 0.62893(4) 0.0203(2) Uani 1 1 d . . . . .
C26 C 0.12982(14) -0.03491(10) 0.59334(4) 0.0237(3) Uani 1 1 d . . . . .
C27 C 0.14247(16) -0.11002(11) 0.56033(4) 0.0318(3) Uani 1 1 d . . . . .
H27A H 0.067361 -0.137401 0.536425 0.038 Uiso 1 1 calc R U . . .
C28 C 0.26220(18) -0.14536(11) 0.56174(5) 0.0360(3) Uani 1 1 d . . . . .
H28A H 0.269433 -0.195857 0.538817 0.043 Uiso 1 1 calc R U . . .
C29 C 0.37117(16) -0.10695(11) 0.59659(5) 0.0325(3) Uani 1 1 d . . . . .
H29A H 0.453263 -0.131359 0.597362 0.039 Uiso 1 1 calc R U . . .
C30 C 0.36297(14) -0.03298(10) 0.63069(4) 0.0253(3) Uani 1 1 d . . . . .
C31 C 0.00188(14) 0.00865(11) 0.58926(4) 0.0265(3) Uani 1 1 d . . . . .
H31A H -0.003215 0.042310 0.618606 0.032 Uiso 1 1 calc R U . . .
C32 C -0.14158(16) -0.08401(13) 0.57339(5) 0.0391(3) Uani 1 1 d . . . . .
H32A H -0.153535 -0.146037 0.592002 0.059 Uiso 1 1 calc R U . . .
H32B H -0.142985 -0.113223 0.543490 0.059 Uiso 1 1 calc R U . . .
H32C H -0.220217 -0.052208 0.574496 0.059 Uiso 1 1 calc R U . . .
C33 C 0.02501(18) 0.10300(12) 0.55904(5) 0.0376(3) Uani 1 1 d . . . . .
H33A H 0.112678 0.165335 0.570815 0.056 Uiso 1 1 calc R U . . .
H33B H -0.057421 0.131210 0.556631 0.056 Uiso 1 1 calc R U . . .
H33C H 0.034581 0.072925 0.530307 0.056 Uiso 1 1 calc R U . . .
C34 C 0.48344(15) 0.00828(11) 0.66878(4) 0.0284(3) Uani 1 1 d . . . . .
H34A H 0.447618 0.046087 0.691944 0.034 Uiso 1 1 calc R U . . .
C35 C 0.52497(17) -0.08960(13) 0.68780(6) 0.0417(4) Uani 1 1 d . . . . .
H35A H 0.439460 -0.145424 0.695432 0.063 Uiso 1 1 calc R U . . .
H35B H 0.596636 -0.060092 0.713829 0.063 Uiso 1 1 calc R U . . .
H35C H 0.565416 -0.125980 0.666330 0.063 Uiso 1 1 calc R U . . .
C36 C 0.61433(16) 0.09673(12) 0.65645(5) 0.0361(3) Uani 1 1 d . . . . .
H36A H 0.586810 0.161121 0.646295 0.054 Uiso 1 1 calc R U . . .
H36B H 0.650945 0.062628 0.633307 0.054 Uiso 1 1 calc R U . . .
H36C H 0.689311 0.123272 0.681823 0.054 Uiso 1 1 calc R U . . .
C37 C 0.32307(13) 0.37999(9) 0.58087(4) 0.0184(2) Uani 1 1 d . . . . .
C38 C 0.20101(13) 0.41461(9) 0.57058(4) 0.0215(2) Uani 1 1 d . . . . .
C39 C 0.13783(14) 0.40379(10) 0.52739(4) 0.0259(3) Uani 1 1 d . . . . .
H39A H 0.054885 0.426117 0.520483 0.031 Uiso 1 1 calc R U . . .
C40 C 0.19393(15) 0.36117(11) 0.49452(4) 0.0277(3) Uani 1 1 d . . . . .
H40A H 0.149909 0.354129 0.465254 0.033 Uiso 1 1 calc R U . . .
C41 C 0.31466(14) 0.32886(10) 0.50462(4) 0.0245(3) Uani 1 1 d . . . . .
H41A H 0.354130 0.301101 0.481869 0.029 Uiso 1 1 calc R U . . .
C42 C 0.38020(13) 0.33595(9) 0.54738(4) 0.0202(2) Uani 1 1 d . . . . .
C43 C 0.13500(14) 0.45969(11) 0.60603(4) 0.0267(3) Uani 1 1 d . . . . .
H43A H 0.208862 0.482720 0.632642 0.032 Uiso 1 1 calc R U . . .
C44 C 0.00516(16) 0.36672(13) 0.61688(5) 0.0350(3) Uani 1 1 d . . . . .
H44A H 0.034836 0.302343 0.625968 0.053 Uiso 1 1 calc R U . . .
H44B H -0.068732 0.341408 0.591205 0.053 Uiso 1 1 calc R U . . .
H44C H -0.033852 0.396801 0.640439 0.053 Uiso 1 1 calc R U . . .
C45 C 0.09361(19) 0.56434(13) 0.59476(5) 0.0405(3) Uani 1 1 d . . . . .
H45A H 0.176729 0.621864 0.586677 0.061 Uiso 1 1 calc R U . . .
H45B H 0.062924 0.595447 0.619965 0.061 Uiso 1 1 calc R U . . .
H45C H 0.014633 0.542791 0.570421 0.061 Uiso 1 1 calc R U . . .
C46 C 0.50584(14) 0.29035(10) 0.55559(4) 0.0234(2) Uani 1 1 d . . . . .
H46A H 0.547233 0.309280 0.586987 0.028 Uiso 1 1 calc R U . . .
C47 C 0.45483(17) 0.16067(11) 0.54566(5) 0.0339(3) Uani 1 1 d . . . . .
H47A H 0.380828 0.126475 0.563408 0.051 Uiso 1 1 calc R U . . .
H47B H 0.536357 0.132461 0.552313 0.051 Uiso 1 1 calc R U . . .
H47C H 0.414735 0.140244 0.514907 0.051 Uiso 1 1 calc R U . . .
C48 C 0.62493(16) 0.34413(12) 0.52891(5) 0.0327(3) Uani 1 1 d . . . . .
H48A H 0.654573 0.427057 0.534460 0.049 Uiso 1 1 calc R U . . .
H48B H 0.588806 0.321500 0.498005 0.049 Uiso 1 1 calc R U . . .
H48C H 0.707503 0.318187 0.537203 0.049 Uiso 1 1 calc R U . . .
C49 C 0.49182(12) 0.43497(9) 0.65200(3) 0.0158(2) Uani 1 1 d . . . . .
C50 C 0.59845(13) 0.54942(9) 0.64307(4) 0.0195(2) Uani 1 1 d . . . . .
C51 C 0.54134(16) 0.59962(11) 0.60362(4) 0.0308(3) Uani 1 1 d . . . . .
H51A H 0.608976 0.674663 0.601099 0.046 Uiso 1 1 calc R U . . .
H51B H 0.447605 0.606899 0.607325 0.046 Uiso 1 1 calc R U . . .
H51C H 0.531027 0.549273 0.577295 0.046 Uiso 1 1 calc R U . . .
C52 C 0.74168(14) 0.53436(11) 0.63514(4) 0.0284(3) Uani 1 1 d . . . . .
H52A H 0.808740 0.607752 0.630412 0.043 Uiso 1 1 calc R U . . .
H52B H 0.725362 0.480233 0.609502 0.043 Uiso 1 1 calc R U . . .
H52C H 0.782429 0.505480 0.660436 0.043 Uiso 1 1 calc R U . . .
C53 C 0.62588(15) 0.63844(10) 0.68213(4) 0.0274(3) Uani 1 1 d . . . . .
H53A H 0.680226 0.713352 0.674566 0.041 Uiso 1 1 calc R U . . .
H53B H 0.681104 0.618134 0.706801 0.041 Uiso 1 1 calc R U . . .
H53C H 0.533774 0.640525 0.689916 0.041 Uiso 1 1 calc R U . . .
C54 C 0.61966(13) 0.42256(10) 0.72545(4) 0.0226(2) Uani 1 1 d . . . . .
H54A H 0.604698 0.483309 0.744277 0.027 Uiso 1 1 calc R U . . .
H54B H 0.712947 0.454193 0.714952 0.027 Uiso 1 1 calc R U . . .
C55 C 0.62370(14) 0.32265(11) 0.75190(4) 0.0234(2) Uani 1 1 d . . . . .
H55A H 0.583539 0.250559 0.732717 0.028 Uiso 1 1 calc R U . . .
H55B H 0.724670 0.331210 0.763419 0.028 Uiso 1 1 calc R U . . .
C56 C 0.55546(13) 0.26951(9) 0.82451(4) 0.0190(2) Uani 1 1 d . . . . .
C57 C 0.66019(14) 0.20036(11) 0.83390(4) 0.0256(3) Uani 1 1 d . . . . .
C58 C 0.64022(19) 0.11166(12) 0.79525(5) 0.0375(3) Uani 1 1 d . . . . .
H58A H 0.693542 0.059610 0.803353 0.056 Uiso 1 1 calc R U . . .
H58B H 0.676507 0.150285 0.770554 0.056 Uiso 1 1 calc R U . . .
H58C H 0.537896 0.068619 0.787236 0.056 Uiso 1 1 calc R U . . .
C59 C 0.81586(15) 0.28223(14) 0.84239(5) 0.0352(3) Uani 1 1 d . . . . .
H59A H 0.882615 0.238488 0.846593 0.053 Uiso 1 1 calc R U . . .
H59B H 0.828723 0.334151 0.868453 0.053 Uiso 1 1 calc R U . . .
H59C H 0.835210 0.326100 0.817508 0.053 Uiso 1 1 calc R U . . .
C60 C 0.63499(17) 0.13303(13) 0.87351(5) 0.0354(3) Uani 1 1 d . . . . .
H60A H 0.700852 0.088313 0.876742 0.053 Uiso 1 1 calc R U . . .
H60B H 0.535546 0.081967 0.869447 0.053 Uiso 1 1 calc R U . . .
H60C H 0.652511 0.185887 0.899605 0.053 Uiso 1 1 calc R U . . .
C61 C 0.45071(14) 0.26275(10) 0.89467(4) 0.0221(2) Uani 1 1 d . . . . .
C62 C 0.54020(14) 0.33513(11) 0.93048(4) 0.0256(3) Uani 1 1 d . . . . .
C63 C 0.50459(16) 0.31716(12) 0.97192(4) 0.0335(3) Uani 1 1 d . . . . .
H63A H 0.563891 0.366256 0.996081 0.040 Uiso 1 1 calc R U . . .
C64 C 0.38562(17) 0.23004(14) 0.97873(4) 0.0391(3) Uani 1 1 d . . . . .
H64A H 0.362846 0.219813 1.007169 0.047 Uiso 1 1 calc R U . . .
C65 C 0.30028(16) 0.15809(12) 0.94377(4) 0.0336(3) Uani 1 1 d . . . . .
H65A H 0.219084 0.097404 0.948418 0.040 Uiso 1 1 calc R U . . .
C66 C 0.33070(14) 0.17256(11) 0.90169(4) 0.0249(3) Uani 1 1 d . . . . .
C67 C 0.67361(15) 0.43350(11) 0.92653(4) 0.0288(3) Uani 1 1 d . . . . .
H67A H 0.691242 0.429559 0.895757 0.035 Uiso 1 1 calc R U . . .
C68 C 0.80627(16) 0.42528(15) 0.95544(5) 0.0407(4) Uani 1 1 d . . . . .
H68A H 0.820463 0.352548 0.947673 0.061 Uiso 1 1 calc R U . . .
H68B H 0.792058 0.430314 0.985866 0.061 Uiso 1 1 calc R U . . .
H68C H 0.891102 0.487729 0.951244 0.061 Uiso 1 1 calc R U . . .
C69 C 0.65267(18) 0.54777(12) 0.93763(5) 0.0386(3) Uani 1 1 d . . . . .
H69A H 0.569336 0.553355 0.918508 0.058 Uiso 1 1 calc R U . . .
H69B H 0.738725 0.609355 0.933669 0.058 Uiso 1 1 calc R U . . .
H69C H 0.636513 0.553964 0.967848 0.058 Uiso 1 1 calc R U . . .
C70 C 0.22903(14) 0.09281(11) 0.86449(4) 0.0264(3) Uani 1 1 d . . . . .
H70A H 0.275023 0.105819 0.837689 0.032 Uiso 1 1 calc R U . . .
C71 C 0.08897(16) 0.12138(13) 0.85711(5) 0.0344(3) Uani 1 1 d . . . . .
H71A H 0.109679 0.200150 0.850203 0.052 Uiso 1 1 calc R U . . .
H71B H 0.043785 0.112064 0.883424 0.052 Uiso 1 1 calc R U . . .
H71C H 0.023677 0.070234 0.832970 0.052 Uiso 1 1 calc R U . . .
C72 C 0.19817(19) -0.03269(12) 0.87199(5) 0.0399(3) Uani 1 1 d . . . . .
H72A H 0.288977 -0.049295 0.877294 0.060 Uiso 1 1 calc R U . . .
H72B H 0.137924 -0.080513 0.846301 0.060 Uiso 1 1 calc R U . . .
H72C H 0.147896 -0.048467 0.897174 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Mg1 N1 132.51(5) . . ?
N6 Mg1 N2 129.89(4) . . ?
N1 Mg1 N2 65.49(4) . . ?
N6 Mg1 N5 65.46(4) . . ?
N1 Mg1 N5 130.06(4) . . ?
N2 Mg1 N5 147.19(5) . . ?
N6 Mg1 C13 139.22(4) . . ?
N1 Mg1 C13 32.88(4) . . ?
N2 Mg1 C13 32.76(4) . . ?
N5 Mg1 C13 154.06(4) . . ?
N6 Mg1 C56 32.70(4) . . ?
N1 Mg1 C56 141.77(4) . . ?
N2 Mg1 C56 151.61(4) . . ?
N5 Mg1 C56 32.76(4) . . ?
C13 Mg1 C56 169.98(4) . . ?
N7 Mg2 N4 137.33(4) . . ?
N7 Mg2 N3 131.58(4) . . ?
N4 Mg2 N3 65.56(4) . . ?
N7 Mg2 N8 65.56(4) . . ?
N4 Mg2 N8 128.13(4) . . ?
N3 Mg2 N8 143.55(4) . . ?
N7 Mg2 C20 145.06(4) . . ?
N4 Mg2 C20 32.76(4) . . ?
N3 Mg2 C20 32.84(4) . . ?
N8 Mg2 C20 148.90(4) . . ?
N7 Mg2 C49 32.75(4) . . ?
N4 Mg2 C49 144.59(4) . . ?
N3 Mg2 C49 149.80(4) . . ?
N8 Mg2 C49 32.85(4) . . ?
C20 Mg2 C49 176.27(4) . . ?
C13 N1 C1 127.35(10) . . ?
C13 N1 Mg1 91.19(7) . . ?
C1 N1 Mg1 138.71(8) . . ?
C13 N2 C18 126.43(10) . . ?
C13 N2 Mg1 91.14(7) . . ?
C18 N2 Mg1 142.19(8) . . ?
C20 N3 C19 127.18(10) . . ?
C20 N3 Mg2 91.15(7) . . ?
C19 N3 Mg2 141.67(8) . . ?
C20 N4 C25 128.94(10) . . ?
C20 N4 Mg2 91.53(7) . . ?
C25 N4 Mg2 136.59(8) . . ?
C56 N5 C61 132.28(10) . . ?
C56 N5 Mg1 90.99(7) . . ?
C61 N5 Mg1 136.50(8) . . ?
C56 N6 C55 128.18(10) . . ?
C56 N6 Mg1 92.19(7) . . ?
C55 N6 Mg1 139.46(8) . . ?
C49 N7 C54 128.59(10) . . ?
C49 N7 Mg2 92.22(7) . . ?
C54 N7 Mg2 139.17(8) . . ?
C49 N8 C37 132.07(9) . . ?
C49 N8 Mg2 91.06(7) . . ?
C37 N8 Mg2 136.07(7) . . ?
C6 C1 C2 120.40(11) . . ?
C6 C1 N1 119.09(11) . . ?
C2 C1 N1 120.30(11) . . ?
C3 C2 C1 118.61(12) . . ?
C3 C2 C7 120.19(12) . . ?
C1 C2 C7 121.19(11) . . ?
C4 C3 C2 121.18(12) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 119.66(12) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.44(12) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.62(12) . . ?
C5 C6 C10 121.17(11) . . ?
C1 C6 C10 120.20(10) . . ?
C2 C7 C8 113.18(11) . . ?
C2 C7 C9 110.77(11) . . ?
C8 C7 C9 110.68(12) . . ?
C2 C7 H7A 107.3 . . ?
C8 C7 H7A 107.3 . . ?
C9 C7 H7A 107.3 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 114.12(11) . . ?
C6 C10 C12 109.85(11) . . ?
C11 C10 C12 110.45(13) . . ?
C6 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C12 C10 H10A 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 111.70(10) . . ?
N2 C13 C14 123.80(10) . . ?
N1 C13 C14 124.04(10) . . ?
N2 C13 Mg1 56.10(6) . . ?
N1 C13 Mg1 55.93(6) . . ?
C14 C13 Mg1 168.37(8) . . ?
C15 C14 C17 105.69(12) . . ?
C15 C14 C16 107.62(13) . . ?
C17 C14 C16 109.17(13) . . ?
C15 C14 C13 114.92(10) . . ?
C17 C14 C13 106.72(10) . . ?
C16 C14 C13 112.40(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 112.66(11) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 C18 112.03(11) . . ?
N3 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N4 C20 N3 111.62(10) . . ?
N4 C20 C21 124.31(10) . . ?
N3 C20 C21 123.69(10) . . ?
N4 C20 Mg2 55.70(5) . . ?
N3 C20 Mg2 56.01(6) . . ?
C21 C20 Mg2 171.46(8) . . ?
C24 C21 C22 106.17(10) . . ?
C24 C21 C23 107.23(10) . . ?
C22 C21 C23 110.33(11) . . ?
C24 C21 C20 115.17(10) . . ?
C22 C21 C20 105.77(9) . . ?
C23 C21 C20 111.99(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.46(11) . . ?
C30 C25 N4 118.69(11) . . ?
C26 C25 N4 120.49(11) . . ?
C27 C26 C25 118.50(12) . . ?
C27 C26 C31 119.92(12) . . ?
C25 C26 C31 121.49(11) . . ?
C28 C27 C26 121.30(13) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.74(12) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 121.23(13) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 118.76(12) . . ?
C29 C30 C34 120.60(12) . . ?
C25 C30 C34 120.64(11) . . ?
C26 C31 C32 113.57(11) . . ?
C26 C31 C33 109.70(11) . . ?
C32 C31 C33 109.84(11) . . ?
C26 C31 H31A 107.8 . . ?
C32 C31 H31A 107.8 . . ?
C33 C31 H31A 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.27(11) . . ?
C30 C34 C35 112.15(12) . . ?
C36 C34 C35 110.80(12) . . ?
C30 C34 H34A 107.5 . . ?
C36 C34 H34A 107.5 . . ?
C35 C34 H34A 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.61(10) . . ?
C42 C37 N8 121.37(11) . . ?
C38 C37 N8 118.33(10) . . ?
C39 C38 C37 119.41(11) . . ?
C39 C38 C43 119.78(11) . . ?
C37 C38 C43 120.78(10) . . ?
C40 C39 C38 121.09(12) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 119.38(11) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C40 C41 C42 121.74(12) . . ?
C40 C41 H41A 119.1 . . ?
C42 C41 H41A 119.1 . . ?
C41 C42 C37 118.76(11) . . ?
C41 C42 C46 117.95(11) . . ?
C37 C42 C46 123.23(10) . . ?
C38 C43 C45 112.83(11) . . ?
C38 C43 C44 110.77(11) . . ?
C45 C43 C44 110.42(12) . . ?
C38 C43 H43A 107.5 . . ?
C45 C43 H43A 107.5 . . ?
C44 C43 H43A 107.5 . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 112.07(10) . . ?
C42 C46 C47 110.60(11) . . ?
C48 C46 C47 109.70(11) . . ?
C42 C46 H46A 108.1 . . ?
C48 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 N8 111.07(9) . . ?
N7 C49 C50 123.83(10) . . ?
N8 C49 C50 125.04(10) . . ?
N7 C49 Mg2 55.04(6) . . ?
N8 C49 Mg2 56.10(5) . . ?
C50 C49 Mg2 175.21(8) . . ?
C52 C50 C51 107.90(10) . . ?
C52 C50 C53 109.18(10) . . ?
C51 C50 C53 106.27(10) . . ?
C52 C50 C49 110.47(10) . . ?
C51 C50 C49 113.09(10) . . ?
C53 C50 C49 109.78(9) . . ?
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 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 C55 110.93(10) . . ?
N7 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
N6 C55 C54 111.32(10) . . ?
N6 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
N6 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N6 C56 N5 111.35(10) . . ?
N6 C56 C57 123.18(11) . . ?
N5 C56 C57 125.46(10) . . ?
N6 C56 Mg1 55.10(6) . . ?
N5 C56 Mg1 56.25(6) . . ?
C57 C56 Mg1 178.24(8) . . ?
C60 C57 C58 105.81(11) . . ?
C60 C57 C59 107.66(11) . . ?
C58 C57 C59 110.57(12) . . ?
C60 C57 C56 113.56(11) . . ?
C58 C57 C56 109.95(10) . . ?
C59 C57 C56 109.22(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 119.37(11) . . ?
C66 C61 N5 119.10(11) . . ?
C62 C61 N5 120.94(11) . . ?
C63 C62 C61 118.82(12) . . ?
C63 C62 C67 117.62(11) . . ?
C61 C62 C67 123.55(11) . . ?
C64 C63 C62 121.80(13) . . ?
C64 C63 H63A 119.1 . . ?
C62 C63 H63A 119.1 . . ?
C65 C64 C63 119.18(13) . . ?
C65 C64 H64A 120.4 . . ?
C63 C64 H64A 120.4 . . ?
C64 C65 C66 121.32(13) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C61 119.48(12) . . ?
C65 C66 C70 118.55(12) . . ?
C61 C66 C70 121.92(11) . . ?
C62 C67 C69 111.37(12) . . ?
C62 C67 C68 111.33(11) . . ?
C69 C67 C68 109.88(12) . . ?
C62 C67 H67A 108.0 . . ?
C69 C67 H67A 108.0 . . ?
C68 C67 H67A 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 109.51(11) . . ?
C66 C70 C72 112.67(11) . . ?
C71 C70 C72 110.42(12) . . ?
C66 C70 H70A 108.0 . . ?
C71 C70 H70A 108.0 . . ?
C72 C70 H70A 108.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N6 2.0361(11) . ?
Mg1 N1 2.0514(10) . ?
Mg1 N2 2.0554(11) . ?
Mg1 N5 2.0628(10) . ?
Mg1 C13 2.4759(12) . ?
Mg1 C56 2.4806(12) . ?
Mg2 N7 2.0322(10) . ?
Mg2 N4 2.0436(10) . ?
Mg2 N3 2.0507(10) . ?
Mg2 N8 2.0569(10) . ?
Mg2 C20 2.4728(11) . ?
Mg2 C49 2.4778(11) . ?
N1 C13 1.3443(15) . ?
N1 C1 1.4169(14) . ?
N2 C13 1.3401(15) . ?
N2 C18 1.4526(16) . ?
N3 C20 1.3413(14) . ?
N3 C19 1.4538(16) . ?
N4 C20 1.3387(15) . ?
N4 C25 1.4159(14) . ?
N5 C56 1.3424(16) . ?
N5 C61 1.4289(15) . ?
N6 C56 1.3411(15) . ?
N6 C55 1.4534(15) . ?
N7 C49 1.3413(14) . ?
N7 C54 1.4516(15) . ?
N8 C49 1.3442(15) . ?
N8 C37 1.4229(14) . ?
C1 C6 1.4091(17) . ?
C1 C2 1.4102(17) . ?
C2 C3 1.3973(17) . ?
C2 C7 1.5196(18) . ?
C3 C4 1.385(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3949(17) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5118(18) . ?
C7 C8 1.528(2) . ?
C7 C9 1.5288(19) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5230(19) . ?
C10 C12 1.526(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5562(15) . ?
C14 C15 1.5251(18) . ?
C14 C17 1.5272(17) . ?
C14 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 1.5153(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5496(15) . ?
C21 C24 1.5364(16) . ?
C21 C22 1.5377(16) . ?
C21 C23 1.5378(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4072(18) . ?
C25 C26 1.4106(17) . ?
C26 C27 1.3958(18) . ?
C26 C31 1.5194(19) . ?
C27 C28 1.383(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.3948(18) . ?
C29 H29A 0.9500 . ?
C30 C34 1.5165(19) . ?
C31 C32 1.5283(18) . ?
C31 C33 1.5290(19) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(2) . ?
C34 C35 1.5297(19) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.4107(17) . ?
C37 C38 1.4112(17) . ?
C38 C39 1.3961(17) . ?
C38 C43 1.5184(18) . ?
C39 C40 1.3810(19) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.3966(16) . ?
C41 H41A 0.9500 . ?
C42 C46 1.5200(18) . ?
C43 C45 1.5285(19) . ?
C43 C44 1.529(2) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.5338(18) . ?
C46 C47 1.5344(17) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.5515(15) . ?
C50 C52 1.5344(18) . ?
C50 C51 1.5378(16) . ?
C50 C53 1.5388(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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 C55 1.5402(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.5521(16) . ?
C57 C60 1.5375(17) . ?
C57 C58 1.5393(18) . ?
C57 C59 1.541(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.4089(18) . ?
C61 C62 1.4113(17) . ?
C62 C63 1.3963(18) . ?
C62 C67 1.5207(18) . ?
C63 C64 1.380(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.3947(18) . ?
C65 H65A 0.9500 . ?
C66 C70 1.5187(17) . ?
C67 C69 1.527(2) . ?
C67 C68 1.533(2) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.529(2) . ?
C70 C72 1.5337(18) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
