#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:32:31 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705427.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_7705427
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         'C74 H116 Mg2 N8, C7 H8'
_chemical_formula_sum            'C81 H124 Mg2 N8'
_chemical_formula_weight         1258.49
_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                107.811(2)
_cell_angle_beta                 105.290(2)
_cell_angle_gamma                102.834(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6943(4)
_cell_length_b                   17.8808(6)
_cell_length_c                   19.6828(4)
_cell_measurement_reflns_used    47509
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.576
_cell_measurement_theta_min      2.524
_cell_volume                     3873.6(2)
_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 0.996
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47509
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.892
_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    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15389
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1092P)²+1.9685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11705
_reflns_number_total             15389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01923b2.cif
_cod_data_source_block           FO7069_4b
_cod_depositor_comments
'Adding full bibliography for 7705422--7705428.cif.'
_cod_database_code               7705427
_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   0.853
_shelx_estimated_absorpt_t_max   0.956
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 0.47257(7) 0.63424(6) 0.31380(4) 0.0465(2) Uani 1 1 d . . . . .
Mg2 Mg 0.44338(6) 0.33203(6) 0.16562(4) 0.0438(2) Uani 1 1 d . . . . .
N1 N 0.31663(19) 0.65499(14) 0.29131(11) 0.0453(5) Uani 1 1 d . . . . .
N3 N 0.54437(18) 0.42932(14) 0.15283(12) 0.0459(5) Uani 1 1 d . . . . .
N4 N 0.59833(15) 0.32162(11) 0.15725(10) 0.0348(4) Uani 1 1 d . . . . .
N5 N 0.6263(2) 0.70699(13) 0.40025(12) 0.0521(6) Uani 1 1 d . . . . .
N6 N 0.56500(17) 0.57125(12) 0.36265(11) 0.0416(4) Uani 1 1 d . . . . .
N8 N 0.28033(16) 0.24790(12) 0.11649(11) 0.0368(4) Uani 1 1 d . . . . .
C1 C 0.2928(11) 0.7307(7) 0.3447(7) 0.0378(7) Uani 0.256(3) 1 d . . P A 1
C2 C 0.2422(10) 0.7067(7) 0.3934(6) 0.0430(6) Uani 0.256(3) 1 d . . P A 1
C3 C 0.2102(12) 0.7658(8) 0.4406(7) 0.0569(7) Uani 0.256(3) 1 d . . P A 1
H3A H 0.173818 0.751158 0.473346 0.068 Uiso 0.256(3) 1 calc R U P A 1
C4 C 0.2294(13) 0.8433(9) 0.4412(7) 0.0643(11) Uani 0.256(3) 1 d . . P A 1
H4A H 0.206734 0.882345 0.474271 0.077 Uiso 0.256(3) 1 calc R U P A 1
C5 C 0.2829(12) 0.8667(8) 0.3930(7) 0.0569(7) Uani 0.256(3) 1 d . . P A 1
H5A H 0.297503 0.921742 0.394584 0.068 Uiso 0.256(3) 1 calc R U P A 1
C6 C 0.3144(10) 0.8095(7) 0.3432(6) 0.0430(6) Uani 0.256(3) 1 d . . P A 1
C7 C 0.2295(11) 0.6229(8) 0.3967(7) 0.0475(6) Uani 0.256(3) 1 d . . P A 1
H7A H 0.229574 0.583620 0.348031 0.057 Uiso 0.256(3) 1 calc R U P A 1
C8 C 0.1214(12) 0.5877(9) 0.4104(9) 0.061(3) Uani 0.256(3) 1 d . . P A 1
H8A H 0.115656 0.531888 0.409831 0.092 Uiso 0.256(3) 1 calc R U P A 1
H8B H 0.053583 0.584327 0.370169 0.092 Uiso 0.256(3) 1 calc R U P A 1
H8C H 0.124541 0.623849 0.460216 0.092 Uiso 0.256(3) 1 calc R U P A 1
C9 C 0.3366(16) 0.6348(9) 0.4645(8) 0.061(4) Uani 0.256(3) 1 d . . P A 1
H9A H 0.328033 0.582859 0.472851 0.092 Uiso 0.256(3) 1 calc R U P A 1
H9B H 0.342657 0.679274 0.510750 0.092 Uiso 0.256(3) 1 calc R U P A 1
H9C H 0.406679 0.649822 0.452574 0.092 Uiso 0.256(3) 1 calc R U P A 1
C10 C 0.3772(11) 0.8349(8) 0.2914(7) 0.0475(6) Uani 0.256(3) 1 d . . P A 1
H10A H 0.369965 0.781842 0.251145 0.057 Uiso 0.256(3) 1 calc R U P A 1
C11 C 0.495(2) 0.8740(14) 0.3337(12) 0.0850(16) Uani 0.256(3) 1 d . . P A 1
H11A H 0.536907 0.878450 0.299226 0.127 Uiso 0.256(3) 1 calc R U P A 1
H11B H 0.522467 0.841399 0.361926 0.127 Uiso 0.256(3) 1 calc R U P A 1
H11C H 0.507402 0.929835 0.369810 0.127 Uiso 0.256(3) 1 calc R U P A 1
C12 C 0.254(2) 0.8637(19) 0.2527(16) 0.0850(16) Uani 0.256(3) 1 d . . P A 1
H12A H 0.182727 0.817408 0.236552 0.127 Uiso 0.256(3) 1 calc R U P A 1
H12B H 0.259577 0.876765 0.208602 0.127 Uiso 0.256(3) 1 calc R U P A 1
H12C H 0.252823 0.912698 0.291877 0.127 Uiso 0.256(3) 1 calc R U P A 1
C1A C 0.2551(3) 0.6974(2) 0.32807(19) 0.0378(7) Uani 0.744(3) 1 d . . P A 2
C2A C 0.2006(3) 0.6657(2) 0.37224(19) 0.0430(6) Uani 0.744(3) 1 d . . P A 2
C3A C 0.1498(4) 0.7133(3) 0.4145(2) 0.0569(7) Uani 0.744(3) 1 d . . P A 2
H3AA H 0.112211 0.692061 0.443770 0.068 Uiso 0.744(3) 1 calc R U P A 2
C4A C 0.1531(4) 0.7908(3) 0.4147(2) 0.0643(11) Uani 0.744(3) 1 d . . P A 2
H4AA H 0.116426 0.822078 0.443077 0.077 Uiso 0.744(3) 1 calc R U P A 2
C5A C 0.2100(4) 0.8231(3) 0.3736(2) 0.0569(7) Uani 0.744(3) 1 d . . P A 2
H5AA H 0.213438 0.877262 0.375137 0.068 Uiso 0.744(3) 1 calc R U P A 2
C6A C 0.2622(3) 0.7779(2) 0.32986(19) 0.0430(6) Uani 0.744(3) 1 d . . P A 2
C7A C 0.2018(4) 0.5825(3) 0.3757(2) 0.0475(6) Uani 0.744(3) 1 d . . P A 2
H7AA H 0.206838 0.548184 0.326621 0.057 Uiso 0.744(3) 1 calc R U P A 2
C8A C 0.0936(4) 0.5334(4) 0.3832(3) 0.0626(11) Uani 0.744(3) 1 d . . P A 2
H8AA H 0.095402 0.477286 0.377139 0.094 Uiso 0.744(3) 1 calc R U P A 2
H8AB H 0.024655 0.529759 0.343679 0.094 Uiso 0.744(3) 1 calc R U P A 2
H8AC H 0.091281 0.561720 0.433778 0.094 Uiso 0.744(3) 1 calc R U P A 2
C9A C 0.3102(4) 0.5940(3) 0.4404(3) 0.0513(10) Uani 0.744(3) 1 d . . P A 2
H9AA H 0.312127 0.539465 0.440374 0.077 Uiso 0.744(3) 1 calc R U P A 2
H9AB H 0.308600 0.628000 0.489504 0.077 Uiso 0.744(3) 1 calc R U P A 2
H9AC H 0.379308 0.621804 0.432788 0.077 Uiso 0.744(3) 1 calc R U P A 2
C10A C 0.3305(4) 0.8181(3) 0.2903(2) 0.0475(6) Uani 0.744(3) 1 d . . P A 2
H10B H 0.338624 0.772225 0.249846 0.057 Uiso 0.744(3) 1 calc R U P A 2
C11A C 0.4534(6) 0.8734(4) 0.3465(4) 0.0850(16) Uani 0.744(3) 1 d . . P A 2
H11D H 0.496437 0.898361 0.319764 0.127 Uiso 0.744(3) 1 calc R U P A 2
H11E H 0.493293 0.839435 0.366692 0.127 Uiso 0.744(3) 1 calc R U P A 2
H11F H 0.448871 0.917471 0.388673 0.127 Uiso 0.744(3) 1 calc R U P A 2
C12A C 0.2925(7) 0.8763(6) 0.2535(5) 0.0850(16) Uani 0.744(3) 1 d . . P A 2
H12D H 0.342149 0.889297 0.225255 0.127 Uiso 0.744(3) 1 calc R U P A 2
H12E H 0.299075 0.927793 0.293401 0.127 Uiso 0.744(3) 1 calc R U P A 2
H12F H 0.211992 0.849016 0.218394 0.127 Uiso 0.744(3) 1 calc R U P A 2
C13 C 0.2918(2) 0.6219(2) 0.21635(14) 0.0508(6) Uani 1 1 d . . . . .
C14 C 0.1719(2) 0.59925(19) 0.15377(15) 0.0509(6) Uani 1 1 d . . . . .
C15 C 0.1241(4) 0.5057(2) 0.1085(2) 0.0959(14) Uani 1 1 d . . . . .
H15A H 0.174613 0.488949 0.081099 0.144 Uiso 1 1 calc R U . . .
H15B H 0.046173 0.490734 0.071679 0.144 Uiso 1 1 calc R U . . .
H15C H 0.120644 0.477027 0.143477 0.144 Uiso 1 1 calc R U . . .
C16 C 0.0808(3) 0.6199(3) 0.18557(19) 0.0732(10) Uani 1 1 d . . . . .
H16A H 0.105637 0.679981 0.214828 0.110 Uiso 1 1 calc R U . . .
H16B H 0.070332 0.590303 0.219054 0.110 Uiso 1 1 calc R U . . .
H16C H 0.007401 0.602775 0.143384 0.110 Uiso 1 1 calc R U . . .
C17 C 0.1824(3) 0.6473(2) 0.10160(16) 0.0627(8) Uani 1 1 d . . . . .
H17A H 0.202116 0.706898 0.131074 0.094 Uiso 1 1 calc R U . . .
H17B H 0.108537 0.627630 0.059177 0.094 Uiso 1 1 calc R U . . .
H17C H 0.243165 0.638071 0.081347 0.094 Uiso 1 1 calc R U . . .
N2 N 0.3859(3) 0.6158(2) 0.20114(16) 0.0335(6) Uani 0.638(3) 1 d . U P B 1
C18 C 0.3914(4) 0.5794(2) 0.1260(2) 0.0432(7) Uani 0.638(3) 1 d D U P B 1
H18A H 0.451670 0.619669 0.119565 0.052 Uiso 0.638(3) 1 calc R U P B 1
H18B H 0.316346 0.568283 0.086619 0.052 Uiso 0.638(3) 1 calc R U P B 1
C19 C 0.4193(3) 0.4977(3) 0.1136(2) 0.0501(9) Uani 0.638(3) 1 d D U P B 1
H19A H 0.367900 0.461727 0.129456 0.060 Uiso 0.638(3) 1 calc R U P B 1
H19B H 0.402250 0.468165 0.058416 0.060 Uiso 0.638(3) 1 calc R U P B 1
N2A N 0.3633(5) 0.5727(4) 0.1991(3) 0.0335(6) Uani 0.362(3) 1 d . U P B 2
C18A C 0.3553(5) 0.5147(4) 0.1256(4) 0.0432(7) Uani 0.362(3) 1 d D U P B 2
H18C H 0.289102 0.513372 0.084631 0.052 Uiso 0.362(3) 1 calc R U P B 2
H18D H 0.340202 0.458060 0.126008 0.052 Uiso 0.362(3) 1 calc R U P B 2
C19A C 0.4622(5) 0.5378(5) 0.1086(3) 0.0501(9) Uani 0.362(3) 1 d D U P B 2
H19C H 0.448151 0.508497 0.053851 0.060 Uiso 0.362(3) 1 calc R U P B 2
H19D H 0.492559 0.598521 0.122553 0.060 Uiso 0.362(3) 1 calc R U P B 2
C20 C 0.5430(3) 0.51040(19) 0.15708(16) 0.0630(8) Uani 1 1 d D . . . .
H20A H 0.595205 0.532978 0.133351 0.076 Uiso 0.638(3) 1 calc R U P B 1
H20B H 0.567436 0.549213 0.210859 0.076 Uiso 0.638(3) 1 calc R U P B 1
H20C H 0.619792 0.537912 0.157025 0.076 Uiso 0.362(3) 1 calc R U P B 2
H20D H 0.544565 0.538715 0.209316 0.076 Uiso 0.362(3) 1 calc R U P B 2
C21 C 0.62860(18) 0.39631(13) 0.15306(11) 0.0321(4) Uani 1 1 d . . . . .
C22 C 0.74521(19) 0.44115(14) 0.15030(12) 0.0346(4) Uani 1 1 d . . . . .
C23 C 0.7238(3) 0.45404(18) 0.07498(15) 0.0497(6) Uani 1 1 d . . . . .
H23A H 0.672368 0.487409 0.071537 0.075 Uiso 1 1 calc R U . . .
H23B H 0.687626 0.399888 0.032016 0.075 Uiso 1 1 calc R U . . .
H23C H 0.797565 0.483084 0.073236 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8036(3) 0.52480(17) 0.21967(16) 0.0548(7) Uani 1 1 d . . . . .
H24A H 0.753416 0.559186 0.217715 0.082 Uiso 1 1 calc R U . . .
H24B H 0.877876 0.553804 0.218515 0.082 Uiso 1 1 calc R U . . .
H24C H 0.816530 0.514595 0.266883 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8316(2) 0.39431(16) 0.15473(17) 0.0487(6) Uani 1 1 d . . . . .
H25A H 0.845456 0.382937 0.201382 0.073 Uiso 1 1 calc R U . . .
H25B H 0.904527 0.428152 0.155593 0.073 Uiso 1 1 calc R U . . .
H25C H 0.800415 0.341658 0.110067 0.073 Uiso 1 1 calc R U . . .
C26 C 0.65271(19) 0.25995(13) 0.15046(12) 0.0344(4) Uani 1 1 d . . . . .
C27 C 0.6336(2) 0.20068(14) 0.07826(14) 0.0402(5) Uani 1 1 d . . . . .
C28 C 0.6747(2) 0.13447(16) 0.07461(15) 0.0475(6) Uani 1 1 d . . . . .
H28A H 0.662390 0.094405 0.026094 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7332(3) 0.12546(16) 0.13987(16) 0.0500(6) Uani 1 1 d . . . . .
H29A H 0.759524 0.079146 0.136217 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7531(2) 0.18430(16) 0.21058(15) 0.0474(6) Uani 1 1 d . . . . .
H30A H 0.794125 0.178331 0.255434 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7141(2) 0.25212(14) 0.21737(13) 0.0390(5) Uani 1 1 d . . . . .
C32 C 0.5670(2) 0.20687(17) 0.00461(14) 0.0474(6) Uani 1 1 d . . . . .
H32A H 0.557263 0.262923 0.017957 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6308(3) 0.1979(2) -0.05227(17) 0.0611(7) Uani 1 1 d . . . . .
H33A H 0.589234 0.208477 -0.095986 0.092 Uiso 1 1 calc R U . . .
H33B H 0.634560 0.141309 -0.070057 0.092 Uiso 1 1 calc R U . . .
H33C H 0.709457 0.238031 -0.027027 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4467(3) 0.1410(2) -0.03404(17) 0.0665(8) Uani 1 1 d . . . . .
H34A H 0.405486 0.146207 -0.081153 0.100 Uiso 1 1 calc R U . . .
H34B H 0.403333 0.149194 0.000551 0.100 Uiso 1 1 calc R U . . .
H34C H 0.454174 0.085509 -0.046281 0.100 Uiso 1 1 calc R U . . .
C35 C 0.7326(2) 0.31441(15) 0.29537(14) 0.0476(6) Uani 1 1 d . . . . .
H35A H 0.729491 0.367650 0.289684 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6348(3) 0.28497(19) 0.32242(16) 0.0582(7) Uani 1 1 d . . . . .
H36A H 0.645625 0.327265 0.371491 0.087 Uiso 1 1 calc R U . . .
H36B H 0.635413 0.232694 0.328554 0.087 Uiso 1 1 calc R U . . .
H36C H 0.560454 0.276072 0.284560 0.087 Uiso 1 1 calc R U . . .
C37 C 0.8501(3) 0.3334(2) 0.35554(18) 0.0715(9) Uani 1 1 d . . . . .
H37A H 0.860800 0.378907 0.402575 0.107 Uiso 1 1 calc R U . . .
H37B H 0.911650 0.349895 0.336402 0.107 Uiso 1 1 calc R U . . .
H37C H 0.853022 0.283734 0.366202 0.107 Uiso 1 1 calc R U . . .
C38 C 0.6832(5) 0.7928(4) 0.4376(3) 0.0440(11) Uani 0.670(3) 1 d . . P C 1
C39 C 0.6708(5) 0.8435(3) 0.5033(2) 0.0490(8) Uani 0.670(3) 1 d . . P C 1
C40 C 0.7233(6) 0.9289(3) 0.5294(3) 0.0663(10) Uani 0.670(3) 1 d . . P C 1
H40A H 0.715782 0.964278 0.573683 0.080 Uiso 0.670(3) 1 calc R U P C 1
C41 C 0.7868(7) 0.9639(3) 0.4925(3) 0.0785(18) Uani 0.670(3) 1 d . . P C 1
H41A H 0.821341 1.022603 0.511312 0.094 Uiso 0.670(3) 1 calc R U P C 1
C42 C 0.7994(6) 0.9138(3) 0.4287(3) 0.0663(10) Uani 0.670(3) 1 d . . P C 1
H42A H 0.844003 0.938040 0.404284 0.080 Uiso 0.670(3) 1 calc R U P C 1
C43 C 0.7478(4) 0.8280(3) 0.3996(3) 0.0490(8) Uani 0.670(3) 1 d . . P C 1
C44 C 0.5993(5) 0.8078(3) 0.5446(3) 0.0561(8) Uani 0.670(3) 1 d . . P C 1
H44A H 0.585170 0.746480 0.525744 0.067 Uiso 0.670(3) 1 calc R U P C 1
C45 C 0.4817(6) 0.8207(4) 0.5261(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H45A H 0.441512 0.797074 0.470640 0.115 Uiso 0.670(3) 1 calc R U P C 1
H45B H 0.492813 0.880363 0.546313 0.115 Uiso 0.670(3) 1 calc R U P C 1
H45C H 0.435388 0.792936 0.549642 0.115 Uiso 0.670(3) 1 calc R U P C 1
C46 C 0.6604(6) 0.8437(4) 0.6307(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H46A H 0.613140 0.815724 0.653624 0.115 Uiso 0.670(3) 1 calc R U P C 1
H46B H 0.671776 0.903405 0.651177 0.115 Uiso 0.670(3) 1 calc R U P C 1
H46C H 0.735667 0.835162 0.642948 0.115 Uiso 0.670(3) 1 calc R U P C 1
C47 C 0.7533(5) 0.7743(3) 0.3247(3) 0.0561(8) Uani 0.670(3) 1 d . . P C 1
H47A H 0.740495 0.716969 0.324543 0.067 Uiso 0.670(3) 1 calc R U P C 1
C48 C 0.6723(6) 0.7653(5) 0.2515(4) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H48A H 0.592774 0.746860 0.250087 0.115 Uiso 0.670(3) 1 calc R U P C 1
H48B H 0.681656 0.724178 0.209373 0.115 Uiso 0.670(3) 1 calc R U P C 1
H48C H 0.688433 0.819064 0.246172 0.115 Uiso 0.670(3) 1 calc R U P C 1
C49 C 0.8692(5) 0.8007(4) 0.3162(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H49A H 0.928711 0.795765 0.356322 0.115 Uiso 0.670(3) 1 calc R U P C 1
H49B H 0.888854 0.858677 0.320706 0.115 Uiso 0.670(3) 1 calc R U P C 1
H49C H 0.865236 0.764937 0.266004 0.115 Uiso 0.670(3) 1 calc R U P C 1
C38A C 0.7197(12) 0.7925(9) 0.4269(8) 0.0440(11) Uani 0.330(3) 1 d . . P C 2
C39A C 0.7192(9) 0.8497(6) 0.4936(6) 0.0490(8) Uani 0.330(3) 1 d . . P C 2
C40A C 0.7891(12) 0.9332(6) 0.5204(6) 0.0663(10) Uani 0.330(3) 1 d . . P C 2
H40B H 0.790401 0.973454 0.565532 0.080 Uiso 0.330(3) 1 calc R U P C 2
C41A C 0.8561(11) 0.9560(7) 0.4800(6) 0.065(3) Uani 0.330(3) 1 d . . P C 2
H41B H 0.905888 1.011885 0.499226 0.078 Uiso 0.330(3) 1 calc R U P C 2
C42A C 0.8527(12) 0.9005(6) 0.4133(6) 0.0663(10) Uani 0.330(3) 1 d . . P C 2
H42B H 0.898144 0.919206 0.386611 0.080 Uiso 0.330(3) 1 calc R U P C 2
C43A C 0.7840(9) 0.8168(6) 0.3831(6) 0.0490(8) Uani 0.330(3) 1 d . . P C 2
C44A C 0.6416(10) 0.8235(6) 0.5374(6) 0.0561(8) Uani 0.330(3) 1 d . . P C 2
H44B H 0.612250 0.761309 0.516003 0.067 Uiso 0.330(3) 1 calc R U P C 2
C45A C 0.5333(12) 0.8526(8) 0.5273(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H45D H 0.495249 0.841310 0.473257 0.115 Uiso 0.330(3) 1 calc R U P C 2
H45E H 0.557470 0.912489 0.557411 0.115 Uiso 0.330(3) 1 calc R U P C 2
H45F H 0.479163 0.822417 0.544966 0.115 Uiso 0.330(3) 1 calc R U P C 2
C46A C 0.7079(12) 0.8526(9) 0.6250(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H46D H 0.772279 0.830608 0.633091 0.115 Uiso 0.330(3) 1 calc R U P C 2
H46E H 0.654942 0.831910 0.648520 0.115 Uiso 0.330(3) 1 calc R U P C 2
H46F H 0.738013 0.913536 0.648431 0.115 Uiso 0.330(3) 1 calc R U P C 2
C47A C 0.7753(11) 0.7560(6) 0.3076(6) 0.0561(8) Uani 0.330(3) 1 d . . P C 2
H47B H 0.754348 0.698740 0.307731 0.067 Uiso 0.330(3) 1 calc R U P C 2
C48A C 0.6409(13) 0.7711(11) 0.2543(10) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H48D H 0.578551 0.752075 0.271960 0.115 Uiso 0.330(3) 1 calc R U P C 2
H48E H 0.617840 0.738853 0.199482 0.115 Uiso 0.330(3) 1 calc R U P C 2
H48F H 0.656075 0.830204 0.263642 0.115 Uiso 0.330(3) 1 calc R U P C 2
C49A C 0.8772(11) 0.7697(8) 0.2827(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H49D H 0.865527 0.720293 0.238634 0.115 Uiso 0.330(3) 1 calc R U P C 2
H49E H 0.947387 0.779682 0.324770 0.115 Uiso 0.330(3) 1 calc R U P C 2
H49F H 0.885393 0.818034 0.268498 0.115 Uiso 0.330(3) 1 calc R U P C 2
C50 C 0.6516(2) 0.64127(13) 0.40927(12) 0.0356(5) Uani 1 1 d . . . . .
C51 C 0.7638(2) 0.64368(15) 0.46638(13) 0.0414(5) Uani 1 1 d . . . . .
C52 C 0.8556(3) 0.7305(2) 0.5107(2) 0.0914(14) Uani 1 1 d . . . . .
H52A H 0.823378 0.768149 0.539865 0.137 Uiso 1 1 calc R U . . .
H52B H 0.878642 0.751889 0.474659 0.137 Uiso 1 1 calc R U . . .
H52C H 0.923316 0.726801 0.545782 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8247(3) 0.5917(3) 0.42501(18) 0.0807(12) Uani 1 1 d . . . . .
H53A H 0.847380 0.614925 0.389896 0.121 Uiso 1 1 calc R U . . .
H53B H 0.772193 0.534294 0.396059 0.121 Uiso 1 1 calc R U . . .
H53C H 0.893784 0.592352 0.462399 0.121 Uiso 1 1 calc R U . . .
C54 C 0.7334(3) 0.6154(2) 0.52639(15) 0.0571(7) Uani 1 1 d . . . . .
H54A H 0.699488 0.653199 0.553739 0.086 Uiso 1 1 calc R U . . .
H54B H 0.803517 0.615875 0.562661 0.086 Uiso 1 1 calc R U . . .
H54C H 0.677429 0.558852 0.501365 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5569(3) 0.48675(16) 0.35585(17) 0.0633(8) Uani 1 1 d D . . . .
H55A H 0.555477 0.456048 0.304172 0.076 Uiso 0.744(3) 1 calc R U P D 1
H55B H 0.629435 0.489743 0.392810 0.076 Uiso 0.744(3) 1 calc R U P D 1
H55C H 0.601768 0.484323 0.404142 0.076 Uiso 0.256(3) 1 calc R U P D 2
H55D H 0.579531 0.456934 0.313608 0.076 Uiso 0.256(3) 1 calc R U P D 2
N7 N 0.3441(2) 0.3515(2) 0.23310(16) 0.0386(6) Uani 0.744(3) 1 d . . P D 1
C56 C 0.4619(3) 0.4366(2) 0.36711(19) 0.0477(8) Uani 0.744(3) 1 d D . P D 1
H56A H 0.457152 0.467579 0.416775 0.057 Uiso 0.744(3) 1 calc R U P D 1
H56B H 0.476296 0.384887 0.368717 0.057 Uiso 0.744(3) 1 calc R U P D 1
C57 C 0.3484(3) 0.4146(2) 0.3040(2) 0.0462(8) Uani 0.744(3) 1 d D . P D 1
H57A H 0.283392 0.392431 0.318917 0.055 Uiso 0.744(3) 1 calc R U P D 1
H57B H 0.340872 0.465081 0.295055 0.055 Uiso 0.744(3) 1 calc R U P D 1
N7A N 0.3451(8) 0.3128(6) 0.2332(5) 0.0386(6) Uani 0.256(3) 1 d . . P D 2
C56A C 0.4292(4) 0.4569(5) 0.3381(6) 0.0477(8) Uani 0.256(3) 1 d D . P D 2
H56C H 0.416081 0.488116 0.384409 0.057 Uiso 0.256(3) 1 calc R U P D 2
H56D H 0.393913 0.475532 0.297881 0.057 Uiso 0.256(3) 1 calc R U P D 2
C57A C 0.3590(8) 0.3679(5) 0.3132(6) 0.0462(8) Uani 0.256(3) 1 d D . P D 2
H57C H 0.281338 0.365162 0.315469 0.055 Uiso 0.256(3) 1 calc R U P D 2
H57D H 0.396016 0.345490 0.349778 0.055 Uiso 0.256(3) 1 calc R U P D 2
C58 C 0.2528(2) 0.28304(17) 0.17760(13) 0.0420(5) Uani 1 1 d . . . . .
C59 C 0.1305(2) 0.25875(15) 0.18212(14) 0.0409(5) Uani 1 1 d . . . . .
C60 C 0.1321(3) 0.2261(2) 0.24545(19) 0.0657(8) Uani 1 1 d . . . . .
H60A H 0.192643 0.266780 0.293451 0.098 Uiso 1 1 calc R U . . .
H60B H 0.147923 0.173326 0.231837 0.098 Uiso 1 1 calc R U . . .
H60C H 0.056833 0.217250 0.251715 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0375(2) 0.19217(18) 0.10867(17) 0.0541(7) Uani 1 1 d . . . . .
H61A H 0.035723 0.210241 0.066251 0.081 Uiso 1 1 calc R U . . .
H61B H -0.038014 0.183477 0.114615 0.081 Uiso 1 1 calc R U . . .
H61C H 0.054941 0.139986 0.097917 0.081 Uiso 1 1 calc R U . . .
C62 C 0.0904(3) 0.33490(18) 0.19661(19) 0.0571(7) Uani 1 1 d . . . . .
H62A H 0.082743 0.351699 0.153080 0.086 Uiso 1 1 calc R U . . .
H62B H 0.147272 0.380770 0.243073 0.086 Uiso 1 1 calc R U . . .
H62C H 0.015361 0.320997 0.202963 0.086 Uiso 1 1 calc R U . . .
C63 C 0.21909(19) 0.17342(15) 0.05111(13) 0.0379(5) Uani 1 1 d . . . . .
C64 C 0.2177(2) 0.09583(15) 0.05503(14) 0.0413(5) Uani 1 1 d . . . . .
C65 C 0.1655(2) 0.02512(16) -0.01185(16) 0.0482(6) Uani 1 1 d . . . . .
H65A H 0.163475 -0.027597 -0.009883 0.058 Uiso 1 1 calc R U . . .
C66 C 0.1163(2) 0.02979(18) -0.08162(16) 0.0534(6) Uani 1 1 d . . . . .
H66A H 0.080574 -0.019317 -0.126920 0.064 Uiso 1 1 calc R U . . .
C67 C 0.1195(2) 0.10605(17) -0.08471(15) 0.0507(6) Uani 1 1 d . . . . .
H67A H 0.085983 0.108940 -0.132670 0.061 Uiso 1 1 calc R U . . .
C68 C 0.1704(2) 0.17872(16) -0.01968(14) 0.0443(5) Uani 1 1 d . . . . .
C69 C 0.2770(2) 0.08962(16) 0.13054(15) 0.0463(6) Uani 1 1 d . . . . .
H69A H 0.280775 0.139693 0.172779 0.056 Uiso 1 1 calc R U . . .
C70 C 0.2129(3) 0.0131(2) 0.1401(2) 0.0733(9) Uani 1 1 d . . . . .
H70A H 0.252023 0.015317 0.191092 0.110 Uiso 1 1 calc R U . . .
H70B H 0.212052 -0.037097 0.101314 0.110 Uiso 1 1 calc R U . . .
H70C H 0.133258 0.011775 0.133972 0.110 Uiso 1 1 calc R U . . .
C71 C 0.4011(2) 0.09197(19) 0.13958(16) 0.0542(6) Uani 1 1 d . . . . .
H71A H 0.445024 0.145007 0.140472 0.081 Uiso 1 1 calc R U . . .
H71B H 0.400548 0.046025 0.096572 0.081 Uiso 1 1 calc R U . . .
H71C H 0.437336 0.086376 0.187496 0.081 Uiso 1 1 calc R U . . .
C72 C 0.1765(3) 0.26257(18) -0.02470(16) 0.0576(7) Uani 1 1 d . . . . .
H72A H 0.193647 0.303549 0.027827 0.069 Uiso 1 1 calc R U . . .
C73 C 0.0622(4) 0.2613(3) -0.0768(3) 0.0980(14) Uani 1 1 d . . . . .
H73A H 0.067254 0.318040 -0.073088 0.147 Uiso 1 1 calc R U . . .
H73B H -0.000882 0.239265 -0.061001 0.147 Uiso 1 1 calc R U . . .
H73C H 0.047073 0.225920 -0.129768 0.147 Uiso 1 1 calc R U . . .
C74 C 0.2753(4) 0.2922(2) -0.0507(2) 0.0831(11) Uani 1 1 d . . . . .
H74A H 0.278938 0.346640 -0.052883 0.125 Uiso 1 1 calc R U . . .
H74B H 0.262073 0.252079 -0.101455 0.125 Uiso 1 1 calc R U . . .
H74C H 0.348515 0.296749 -0.014373 0.125 Uiso 1 1 calc R U . . .
C1T C 0.8371(4) 0.0995(3) 0.3772(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H1TA H 0.903122 0.134824 0.421427 0.068 Uiso 0.753(3) 1 calc R U P E 1
C2T C 0.7300(4) 0.1017(2) 0.3773(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H2TA H 0.722623 0.137261 0.421574 0.068 Uiso 0.753(3) 1 calc R U P E 1
C3T C 0.6334(4) 0.0526(2) 0.3137(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H3TA H 0.558900 0.054654 0.312656 0.068 Uiso 0.753(3) 1 calc R U P E 1
C4T C 0.6476(5) -0.0010(3) 0.2498(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H4TA H 0.581316 -0.036475 0.205851 0.068 Uiso 0.753(3) 1 calc R U P E 1
C5T C 0.7536(4) -0.0032(3) 0.2498(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H5TA H 0.760646 -0.039133 0.205593 0.068 Uiso 0.753(3) 1 calc R U P E 1
C6T C 0.8525(4) 0.0469(2) 0.3140(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
C7T C 0.9697(5) 0.0447(3) 0.3153(3) 0.0700(12) Uani 0.753(3) 1 d . . P E 1
H7TA H 1.018440 0.055510 0.367341 0.105 Uiso 0.753(3) 1 calc R U P E 1
H7TB H 1.004614 0.087416 0.298898 0.105 Uiso 0.753(3) 1 calc R U P E 1
H7TC H 0.963056 -0.010199 0.280630 0.105 Uiso 0.753(3) 1 calc R U P E 1
C1TA C 0.8080(13) -0.0110(7) 0.2444(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H1TB H 0.781359 -0.052396 0.194258 0.068 Uiso 0.247(3) 1 calc R U P E 2
C2TA C 0.9215(15) 0.0199(9) 0.2885(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H2TB H 0.975106 0.001322 0.267904 0.068 Uiso 0.247(3) 1 calc R U P E 2
C3TA C 0.9625(12) 0.0787(7) 0.3638(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H3TB H 1.042250 0.100269 0.394845 0.068 Uiso 0.247(3) 1 calc R U P E 2
C4TA C 0.8831(12) 0.1023(9) 0.3891(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H4TB H 0.908486 0.141800 0.440047 0.068 Uiso 0.247(3) 1 calc R U P E 2
C5TA C 0.7667(13) 0.0735(7) 0.3468(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H5TB H 0.712911 0.091188 0.367868 0.068 Uiso 0.247(3) 1 calc R U P E 2
C6TA C 0.7323(14) 0.0191(8) 0.2740(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
C7TA C 0.6099(14) 0.0056(11) 0.2345(9) 0.0700(12) Uani 0.247(3) 1 d . . P E 2
H7TD H 0.563681 -0.051673 0.222624 0.105 Uiso 0.247(3) 1 calc R U P E 2
H7TE H 0.600804 0.014859 0.187074 0.105 Uiso 0.247(3) 1 calc R U P E 2
H7TF H 0.583532 0.044467 0.267584 0.105 Uiso 0.247(3) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
N5 Mg1 N1 128.78(10) . . ?
N5 Mg1 N6 64.69(8) . . ?
N1 Mg1 N6 143.23(10) . . ?
N5 Mg1 N2 138.81(12) . . ?
N1 Mg1 N2 63.60(10) . . ?
N6 Mg1 N2 133.39(11) . . ?
N5 Mg1 N2A 154.25(18) . . ?
N1 Mg1 N2A 66.20(16) . . ?
N6 Mg1 N2A 118.05(17) . . ?
N5 Mg1 C50 32.40(8) . . ?
N1 Mg1 C50 148.73(8) . . ?
N6 Mg1 C50 32.33(7) . . ?
N2 Mg1 C50 147.30(10) . . ?
N2A Mg1 C50 143.38(16) . . ?
N5 Mg1 C13 149.56(10) . . ?
N1 Mg1 C13 32.24(8) . . ?
N6 Mg1 C13 145.73(10) . . ?
N2 Mg1 C13 32.19(10) . . ?
N2A Mg1 C13 35.07(16) . . ?
C50 Mg1 C13 178.02(10) . . ?
N8 Mg2 N3 140.40(9) . . ?
N8 Mg2 N4 131.44(8) . . ?
N3 Mg2 N4 64.83(8) . . ?
N8 Mg2 N7 66.81(10) . . ?
N3 Mg2 N7 120.92(11) . . ?
N4 Mg2 N7 148.18(10) . . ?
N8 Mg2 N7A 59.7(3) . . ?
N3 Mg2 N7A 138.6(3) . . ?
N4 Mg2 N7A 137.6(3) . . ?
N8 Mg2 C58 32.91(8) . . ?
N3 Mg2 C58 140.82(9) . . ?
N4 Mg2 C58 154.33(9) . . ?
N7 Mg2 C58 33.91(10) . . ?
N7A Mg2 C58 30.0(3) . . ?
N8 Mg2 C21 149.11(8) . . ?
N3 Mg2 C21 32.30(7) . . ?
N4 Mg2 C21 32.56(7) . . ?
N7 Mg2 C21 142.88(10) . . ?
N7A Mg2 C21 150.8(3) . . ?
C58 Mg2 C21 173.11(8) . . ?
C13 N1 C1A 126.2(2) . . ?
C13 N1 C1 132.9(5) . . ?
C13 N1 Mg1 92.18(15) . . ?
C1A N1 Mg1 140.8(2) . . ?
C1 N1 Mg1 124.3(5) . . ?
C21 N3 C20 130.3(2) . . ?
C21 N3 Mg2 92.52(15) . . ?
C20 N3 Mg2 136.17(17) . . ?
C21 N4 C26 131.27(18) . . ?
C21 N4 Mg2 91.56(13) . . ?
C26 N4 Mg2 136.91(14) . . ?
C50 N5 C38 133.2(3) . . ?
C50 N5 C38A 122.8(6) . . ?
C50 N5 Mg1 92.56(15) . . ?
C38 N5 Mg1 134.2(3) . . ?
C38A N5 Mg1 139.0(6) . . ?
C50 N6 C55 128.0(2) . . ?
C50 N6 Mg1 92.01(14) . . ?
C55 N6 Mg1 139.97(18) . . ?
C58 N8 C63 130.7(2) . . ?
C58 N8 Mg2 91.94(15) . . ?
C63 N8 Mg2 136.75(15) . . ?
C6 C1 C2 123.6(11) . . ?
C6 C1 N1 125.8(10) . . ?
C2 C1 N1 110.6(9) . . ?
C3 C2 C1 116.9(11) . . ?
C3 C2 C7 122.1(10) . . ?
C1 C2 C7 120.9(10) . . ?
C4 C3 C2 121.8(12) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 120.3(11) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.5(12) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C1 C6 C5 116.9(11) . . ?
C1 C6 C10 121.8(10) . . ?
C5 C6 C10 121.2(11) . . ?
C2 C7 C8 112.9(10) . . ?
C2 C7 C9 106.2(10) . . ?
C8 C7 C9 108.9(11) . . ?
C2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C9 C7 H7A 109.6 . . ?
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 . . ?
C11 C10 C6 109.1(12) . . ?
C11 C10 C12 137.8(14) . . ?
C6 C10 C12 86.7(11) . . ?
C11 C10 H10A 106.2 . . ?
C6 C10 H10A 106.2 . . ?
C12 C10 H10A 106.2 . . ?
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 . . ?
N1 C1A C6A 118.8(3) . . ?
N1 C1A C2A 120.3(3) . . ?
C6A C1A C2A 120.2(3) . . ?
C3A C2A C1A 119.1(3) . . ?
C3A C2A C7A 120.6(3) . . ?
C1A C2A C7A 120.3(3) . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3AA 119.5 . . ?
C2A C3A H3AA 119.5 . . ?
C3A C4A C5A 119.9(4) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C4A C5A C6A 121.5(4) . . ?
C4A C5A H5AA 119.3 . . ?
C6A C5A H5AA 119.3 . . ?
C5A C6A C1A 118.2(4) . . ?
C5A C6A C10A 119.5(3) . . ?
C1A C6A C10A 122.2(3) . . ?
C2A C7A C8A 114.4(3) . . ?
C2A C7A C9A 110.2(4) . . ?
C8A C7A C9A 110.2(3) . . ?
C2A C7A H7AA 107.2 . . ?
C8A C7A H7AA 107.2 . . ?
C9A C7A H7AA 107.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A C12A 122.5(4) . . ?
C6A C10A C11A 110.7(4) . . ?
C12A C10A C11A 101.6(5) . . ?
C6A C10A H10B 107.0 . . ?
C12A C10A H10B 107.0 . . ?
C11A C10A H10B 107.0 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N2 C13 N1 110.5(2) . . ?
N1 C13 N2A 110.3(3) . . ?
N2 C13 C14 123.7(2) . . ?
N1 C13 C14 125.7(2) . . ?
N2A C13 C14 117.8(3) . . ?
N2 C13 Mg1 56.87(15) . . ?
N1 C13 Mg1 55.58(12) . . ?
N2A C13 Mg1 57.2(2) . . ?
C14 C13 Mg1 170.8(2) . . ?
C16 C14 C15 105.2(3) . . ?
C16 C14 C17 106.3(2) . . ?
C15 C14 C17 111.6(3) . . ?
C16 C14 C13 113.8(2) . . ?
C15 C14 C13 109.3(2) . . ?
C17 C14 C13 110.6(2) . . ?
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 . . ?
C13 N2 C18 126.2(3) . . ?
C13 N2 Mg1 90.94(18) . . ?
C18 N2 Mg1 139.2(2) . . ?
N2 C18 C19 112.1(3) . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.6(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C13 N2A C18A 129.9(5) . . ?
C13 N2A Mg1 87.7(3) . . ?
C18A N2A Mg1 142.0(4) . . ?
N2A C18A C19A 112.4(6) . . ?
N2A C18A H18C 109.1 . . ?
C19A C18A H18C 109.1 . . ?
N2A C18A H18D 109.1 . . ?
C19A C18A H18D 109.1 . . ?
H18C C18A H18D 107.9 . . ?
C20 C19A C18A 103.2(4) . . ?
C20 C19A H19C 111.1 . . ?
C18A C19A H19C 111.1 . . ?
C20 C19A H19D 111.1 . . ?
C18A C19A H19D 111.1 . . ?
H19C C19A H19D 109.1 . . ?
N3 C20 C19A 131.7(4) . . ?
N3 C20 C19 104.7(3) . . ?
N3 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
N3 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
N3 C20 H20C 104.3 . . ?
C19A C20 H20C 104.3 . . ?
N3 C20 H20D 104.3 . . ?
C19A C20 H20D 104.3 . . ?
H20C C20 H20D 105.6 . . ?
N3 C21 N4 111.0(2) . . ?
N3 C21 C22 122.9(2) . . ?
N4 C21 C22 126.07(18) . . ?
N3 C21 Mg2 55.18(13) . . ?
N4 C21 Mg2 55.88(11) . . ?
C22 C21 Mg2 176.14(15) . . ?
C25 C22 C23 106.93(19) . . ?
C25 C22 C24 106.1(2) . . ?
C23 C22 C24 111.3(2) . . ?
C25 C22 C21 114.52(18) . . ?
C23 C22 C21 109.19(19) . . ?
C24 C22 C21 108.79(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.1(2) . . ?
C31 C26 N4 118.62(19) . . ?
C27 C26 N4 120.8(2) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 C32 119.6(2) . . ?
C26 C27 C32 121.6(2) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C26 118.8(2) . . ?
C30 C31 C35 120.7(2) . . ?
C26 C31 C35 120.5(2) . . ?
C27 C32 C34 110.9(2) . . ?
C27 C32 C33 112.5(2) . . ?
C34 C32 C33 109.1(2) . . ?
C27 C32 H32A 108.1 . . ?
C34 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 110.4(2) . . ?
C31 C35 C37 113.4(2) . . ?
C36 C35 C37 110.5(2) . . ?
C31 C35 H35A 107.4 . . ?
C36 C35 H35A 107.4 . . ?
C37 C35 H35A 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 124.4(4) . . ?
N5 C38 C43 114.5(4) . . ?
C39 C38 C43 120.9(5) . . ?
C40 C39 C38 117.8(5) . . ?
C40 C39 C44 119.9(4) . . ?
C38 C39 C44 122.3(4) . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C42 C43 C38 118.8(5) . . ?
C42 C43 C47 119.9(4) . . ?
C38 C43 C47 121.2(4) . . ?
C46 C44 C45 109.1(5) . . ?
C46 C44 C39 113.2(4) . . ?
C45 C44 C39 111.4(4) . . ?
C46 C44 H44A 107.7 . . ?
C45 C44 H44A 107.7 . . ?
C39 C44 H44A 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 102.3(5) . . ?
C48 C47 C43 120.0(5) . . ?
C49 C47 C43 114.2(5) . . ?
C48 C47 H47A 106.5 . . ?
C49 C47 H47A 106.5 . . ?
C43 C47 H47A 106.5 . . ?
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 . . ?
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 . . ?
C39A C38A C43A 122.4(12) . . ?
C39A C38A N5 111.3(8) . . ?
C43A C38A N5 125.3(10) . . ?
C38A C39A C40A 118.6(10) . . ?
C38A C39A C44A 121.8(9) . . ?
C40A C39A C44A 119.7(9) . . ?
C41A C40A C39A 119.0(10) . . ?
C41A C40A H40B 120.5 . . ?
C39A C40A H40B 120.5 . . ?
C42A C41A C40A 121.9(10) . . ?
C42A C41A H41B 119.0 . . ?
C40A C41A H41B 119.0 . . ?
C41A C42A C43A 121.9(10) . . ?
C41A C42A H42B 119.1 . . ?
C43A C42A H42B 119.1 . . ?
C42A C43A C38A 116.1(10) . . ?
C42A C43A C47A 122.1(9) . . ?
C38A C43A C47A 121.7(10) . . ?
C39A C44A C45A 114.4(9) . . ?
C39A C44A C46A 113.8(9) . . ?
C45A C44A C46A 107.7(9) . . ?
C39A C44A H44B 106.8 . . ?
C45A C44A H44B 106.8 . . ?
C46A C44A H44B 106.8 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C49A C47A C43A 118.6(10) . . ?
C49A C47A C48A 118.9(10) . . ?
C43A C47A C48A 92.5(8) . . ?
C49A C47A H47B 108.6 . . ?
C43A C47A H47B 108.6 . . ?
C48A C47A H47B 108.6 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.4 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N6 C50 N5 110.6(2) . . ?
N6 C50 C51 123.3(2) . . ?
N5 C50 C51 126.0(2) . . ?
N6 C50 Mg1 55.66(12) . . ?
N5 C50 Mg1 55.04(12) . . ?
C51 C50 Mg1 178.03(16) . . ?
C53 C51 C54 112.8(2) . . ?
C53 C51 C52 104.2(3) . . ?
C54 C51 C52 105.9(2) . . ?
C53 C51 C50 110.9(2) . . ?
C54 C51 C50 108.5(2) . . ?
C52 C51 C50 114.5(2) . . ?
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 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N6 120.0(3) . . ?
N6 C55 C56A 95.6(4) . . ?
C56 C55 H55A 107.3 . . ?
N6 C55 H55A 107.3 . . ?
C56 C55 H55B 107.3 . . ?
N6 C55 H55B 107.3 . . ?
H55A C55 H55B 106.9 . . ?
N6 C55 H55C 112.6 . . ?
C56A C55 H55C 112.6 . . ?
N6 C55 H55D 112.6 . . ?
C56A C55 H55D 112.6 . . ?
H55C C55 H55D 110.1 . . ?
C58 N7 C57 130.2(3) . . ?
C58 N7 Mg2 89.74(17) . . ?
C57 N7 Mg2 139.5(2) . . ?
C55 C56 C57 111.4(3) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
N7 C57 C56 109.5(3) . . ?
N7 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
N7 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C58 N7A C57A 124.0(8) . . ?
C58 N7A Mg2 92.2(5) . . ?
C57A N7A Mg2 129.8(6) . . ?
C57A C56A C55 123.9(7) . . ?
C57A C56A H56C 106.4 . . ?
C55 C56A H56C 106.4 . . ?
C57A C56A H56D 106.4 . . ?
C55 C56A H56D 106.4 . . ?
H56C C56A H56D 106.4 . . ?
C56A C57A N7A 114.3(8) . . ?
C56A C57A H57C 108.7 . . ?
N7A C57A H57C 108.7 . . ?
C56A C57A H57D 108.7 . . ?
N7A C57A H57D 108.7 . . ?
H57C C57A H57D 107.6 . . ?
N7A C58 N8 105.4(4) . . ?
N8 C58 N7 111.5(2) . . ?
N7A C58 C59 124.9(5) . . ?
N8 C58 C59 125.1(2) . . ?
N7 C58 C59 122.9(2) . . ?
N7A C58 Mg2 57.8(4) . . ?
N8 C58 Mg2 55.15(12) . . ?
N7 C58 Mg2 56.35(14) . . ?
C59 C58 Mg2 174.43(17) . . ?
C61 C59 C60 107.2(2) . . ?
C61 C59 C62 105.1(2) . . ?
C60 C59 C62 110.7(2) . . ?
C61 C59 C58 114.3(2) . . ?
C60 C59 C58 110.4(2) . . ?
C62 C59 C58 109.1(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.4(2) . . ?
C68 C63 N8 118.7(2) . . ?
C64 C63 N8 120.5(2) . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 C69 120.3(2) . . ?
C63 C64 C69 121.1(2) . . ?
C64 C65 C66 121.3(2) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C67 C66 C65 119.5(2) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C66 C67 C68 121.7(2) . . ?
C66 C67 H67A 119.2 . . ?
C68 C67 H67A 119.2 . . ?
C67 C68 C63 118.5(2) . . ?
C67 C68 C72 120.8(2) . . ?
C63 C68 C72 120.6(2) . . ?
C70 C69 C71 109.8(2) . . ?
C70 C69 C64 113.8(2) . . ?
C71 C69 C64 110.4(2) . . ?
C70 C69 H69A 107.5 . . ?
C71 C69 H69A 107.5 . . ?
C64 C69 H69A 107.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C74 110.4(3) . . ?
C68 C72 C73 112.6(3) . . ?
C74 C72 C73 110.7(3) . . ?
C68 C72 H72A 107.7 . . ?
C74 C72 H72A 107.7 . . ?
C73 C72 H72A 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C2T C1T C6T 122.2(4) . . ?
C2T C1T H1TA 118.9 . . ?
C6T C1T H1TA 118.9 . . ?
C1T C2T C3T 120.1(4) . . ?
C1T C2T H2TA 119.9 . . ?
C3T C2T H2TA 119.9 . . ?
C2T C3T C4T 118.3(4) . . ?
C2T C3T H3TA 120.9 . . ?
C4T C3T H3TA 120.9 . . ?
C5T C4T C3T 121.5(5) . . ?
C5T C4T H4TA 119.2 . . ?
C3T C4T H4TA 119.2 . . ?
C4T C5T C6T 120.7(5) . . ?
C4T C5T H5TA 119.6 . . ?
C6T C5T H5TA 119.6 . . ?
C5T C6T C1T 117.2(4) . . ?
C5T C6T C7T 121.5(4) . . ?
C1T C6T C7T 121.3(4) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C2TA C1TA C6TA 118.2(13) . . ?
C2TA C1TA H1TB 120.9 . . ?
C6TA C1TA H1TB 120.9 . . ?
C1TA C2TA C3TA 122.0(15) . . ?
C1TA C2TA H2TB 119.0 . . ?
C3TA C2TA H2TB 119.0 . . ?
C4TA C3TA C2TA 116.0(13) . . ?
C4TA C3TA H3TB 122.0 . . ?
C2TA C3TA H3TB 122.0 . . ?
C3TA C4TA C5TA 124.6(13) . . ?
C3TA C4TA H4TB 117.7 . . ?
C5TA C4TA H4TB 117.7 . . ?
C6TA C5TA C4TA 117.0(14) . . ?
C6TA C5TA H5TB 121.5 . . ?
C4TA C5TA H5TB 121.5 . . ?
C5TA C6TA C1TA 122.0(14) . . ?
C5TA C6TA C7TA 109.2(14) . . ?
C1TA C6TA C7TA 128.5(14) . . ?
C6TA C7TA H7TD 109.5 . . ?
C6TA C7TA H7TE 109.5 . . ?
H7TD C7TA H7TE 109.5 . . ?
C6TA C7TA H7TF 109.5 . . ?
H7TD C7TA H7TF 109.5 . . ?
H7TE C7TA H7TF 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 N5 2.041(2) . ?
Mg1 N1 2.053(2) . ?
Mg1 N6 2.055(2) . ?
Mg1 N2 2.083(3) . ?
Mg1 N2A 2.093(5) . ?
Mg1 C50 2.487(2) . ?
Mg1 C13 2.488(3) . ?
Mg2 N8 2.038(2) . ?
Mg2 N3 2.045(2) . ?
Mg2 N4 2.0606(19) . ?
Mg2 N7 2.066(3) . ?
Mg2 N7A 2.101(9) . ?
Mg2 C58 2.482(2) . ?
Mg2 C21 2.488(2) . ?
N1 C13 1.328(3) . ?
N1 C1A 1.390(4) . ?
N1 C1 1.584(12) . ?
N3 C21 1.331(3) . ?
N3 C20 1.431(3) . ?
N4 C21 1.340(3) . ?
N4 C26 1.417(3) . ?
N5 C50 1.334(3) . ?
N5 C38 1.398(7) . ?
N5 C38A 1.548(15) . ?
N6 C50 1.331(3) . ?
N6 C55 1.453(3) . ?
N8 C58 1.349(3) . ?
N8 C63 1.413(3) . ?
C1 C6 1.386(16) . ?
C1 C2 1.403(17) . ?
C2 C3 1.391(15) . ?
C2 C7 1.494(16) . ?
C3 C4 1.348(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(15) . ?
C5 H5A 0.9500 . ?
C6 C10 1.559(16) . ?
C7 C8 1.507(17) . ?
C7 C9 1.555(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 1.39(3) . ?
C10 C12 1.81(3) . ?
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 . ?
C1A C6A 1.411(5) . ?
C1A C2A 1.415(5) . ?
C2A C3A 1.388(5) . ?
C2A C7A 1.513(5) . ?
C3A C4A 1.375(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.386(6) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.396(5) . ?
C5A H5AA 0.9500 . ?
C6A C10A 1.515(5) . ?
C7A C8A 1.527(6) . ?
C7A C9A 1.534(6) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C12A 1.529(9) . ?
C10A C11A 1.540(9) . ?
C10A H10B 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 N2 1.325(4) . ?
C13 N2A 1.430(6) . ?
C13 C14 1.559(3) . ?
C14 C16 1.515(4) . ?
C14 C15 1.521(5) . ?
C14 C17 1.541(4) . ?
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 . ?
N2 C18 1.450(5) . ?
C18 C19 1.541(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5049(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N2A C18A 1.462(8) . ?
C18A C19A 1.484(4) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20 1.481(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.542(3) . ?
C22 C25 1.521(3) . ?
C22 C23 1.533(3) . ?
C22 C24 1.541(3) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.408(3) . ?
C26 C27 1.409(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.524(3) . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(3) . ?
C30 H30A 0.9500 . ?
C31 C35 1.517(3) . ?
C32 C34 1.529(4) . ?
C32 C33 1.537(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.528(4) . ?
C35 C37 1.529(4) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.405(7) . ?
C38 C43 1.417(7) . ?
C39 C40 1.388(6) . ?
C39 C44 1.530(6) . ?
C40 C41 1.391(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.373(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(6) . ?
C42 H42A 0.9500 . ?
C43 C47 1.523(6) . ?
C44 C46 1.519(8) . ?
C44 C45 1.527(8) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.472(9) . ?
C47 C49 1.512(8) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38A C39A 1.399(16) . ?
C38A C43A 1.428(14) . ?
C39A C40A 1.407(14) . ?
C39A C44A 1.556(13) . ?
C40A C41A 1.388(17) . ?
C40A H40B 0.9500 . ?
C41A C42A 1.365(16) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.399(14) . ?
C42A H42B 0.9500 . ?
C43A C47A 1.508(13) . ?
C44A C45A 1.562(18) . ?
C44A C46A 1.563(17) . ?
C44A H44B 1.0000 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A C49A 1.496(16) . ?
C47A C48A 1.88(2) . ?
C47A H47B 1.0000 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 C51 1.547(3) . ?
C51 C53 1.521(4) . ?
C51 C54 1.523(3) . ?
C51 C52 1.536(4) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.446(5) . ?
C55 C56A 1.497(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
N7 C58 1.385(4) . ?
N7 C57 1.481(4) . ?
C56 C57 1.510(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
N7A C58 1.243(9) . ?
N7A C57A 1.519(13) . ?
C56A C57A 1.492(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58 C59 1.551(3) . ?
C59 C61 1.524(4) . ?
C59 C60 1.527(4) . ?
C59 C62 1.530(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.409(3) . ?
C63 C64 1.410(3) . ?
C64 C65 1.386(4) . ?
C64 C69 1.528(3) . ?
C65 C66 1.387(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.376(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.385(4) . ?
C67 H67A 0.9500 . ?
C68 C72 1.519(4) . ?
C69 C70 1.521(4) . ?
C69 C71 1.527(4) . ?
C69 H69A 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.525(5) . ?
C72 C73 1.531(4) . ?
C72 H72A 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C1T C2T 1.369(7) . ?
C1T C6T 1.403(6) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.372(6) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.411(6) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.355(8) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.395(6) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.489(7) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C1TA C2TA 1.35(2) . ?
C1TA C6TA 1.37(2) . ?
C1TA H1TB 0.9500 . ?
C2TA C3TA 1.403(18) . ?
C2TA H2TB 0.9500 . ?
C3TA C4TA 1.33(2) . ?
C3TA H3TB 0.9500 . ?
C4TA C5TA 1.376(19) . ?
C4TA H4TB 0.9500 . ?
C5TA C6TA 1.348(19) . ?
C5TA H5TB 0.9500 . ?
C6TA C7TA 1.47(2) . ?
C7TA H7TD 0.9800 . ?
C7TA H7TE 0.9800 . ?
C7TA H7TF 0.9800 . ?
