#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:08:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049472.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_7049472
loop_
_publ_author_name
'Chlupatý, Tomáš'
'Bílek, Michal'
'Merna, Jan'
'Brus, Jiří'
'R°uŽičková, Zdeňka'
'Strassner, Thomas'
'R°uŽička, Aleš'
_publ_section_title
;
 The addition of Grignard reagents to carbodiimides. The synthesis,
 structure and potential utilization of magnesium amidinates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5335
_journal_page_last               5342
_journal_paper_doi               10.1039/c9dt00880b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H66 Mg N4 O2'
_chemical_formula_sum            'C36 H66 Mg N4 O2'
_chemical_formula_weight         611.24
_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
;
2019-02-21 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.671(7)
_cell_angle_beta                 111.819(8)
_cell_angle_gamma                104.575(6)
_cell_formula_units_Z            3
_cell_length_a                   12.2379(10)
_cell_length_b                   15.8571(13)
_cell_length_c                   16.2460(6)
_cell_measurement_reflns_used    48185
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2710.0(4)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48086
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         12222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0598
_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)+(0.0293P)²+2.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                8609
_reflns_number_total             12222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00880b2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7049472--7049477.cif.'
_cod_database_code               7049472
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
Mg2 Mg 0.5000 0.5000 0.0000 0.01766(19) Uani 1 2 d S
Mg1 Mg 0.18745(6) 0.17476(4) 0.34707(4) 0.01747(14) Uani 1 1 d .
O2 O 0.30564(13) 0.21337(10) 0.49704(9) 0.0276(3) Uani 1 1 d .
N5 N 0.59384(15) 0.62919(11) -0.01362(11) 0.0200(3) Uani 1 1 d .
N1 N 0.02107(15) 0.16329(11) 0.36565(11) 0.0201(3) Uani 1 1 d .
O3 O 0.60905(13) 0.55430(10) 0.15320(9) 0.0280(3) Uani 1 1 d .
N2 N 0.08939(15) 0.04600(11) 0.35863(11) 0.0199(3) Uani 1 1 d .
O1 O 0.06432(13) 0.13650(10) 0.19573(9) 0.0265(3) Uani 1 1 d .
N4 N 0.33855(15) 0.17878(11) 0.30991(11) 0.0195(3) Uani 1 1 d .
N6 N 0.66990(15) 0.51551(11) -0.01583(11) 0.0206(3) Uani 1 1 d .
C15 C 0.36622(17) 0.26732(13) 0.31713(13) 0.0193(4) Uani 1 1 d .
N3 N 0.29777(15) 0.30576(11) 0.34675(11) 0.0199(3) Uani 1 1 d .
C37 C 0.68779(17) 0.60183(13) -0.01440(12) 0.0189(4) Uani 1 1 d .
C9 C 0.22473(18) -0.04072(14) 0.41488(14) 0.0238(4) Uani 1 1 d .
H9A H 0.2606 -0.0016 0.4779 0.029 Uiso 1 1 d R
H9B H 0.2734 -0.0139 0.3845 0.029 Uiso 1 1 d R
C16 C 0.32028(19) 0.40322(13) 0.36409(13) 0.0213(4) Uani 1 1 d .
H16 H 0.4095 0.4346 0.3829 0.026 Uiso 1 1 d R
C1 C 0.00191(17) 0.07746(13) 0.36675(13) 0.0189(4) Uani 1 1 d .
C8 C 0.08977(18) -0.04454(13) 0.36386(13) 0.0204(4) Uani 1 1 d .
H8 H 0.0442 -0.0639 0.3997 0.024 Uiso 1 1 d R
C22 C 0.39716(18) 0.12424(14) 0.27175(13) 0.0213(4) Uani 1 1 d .
H22 H 0.4307 0.1557 0.2347 0.026 Uiso 1 1 d R
C2 C -0.06619(18) 0.20974(14) 0.36879(14) 0.0220(4) Uani 1 1 d .
H2 H -0.1472 0.1643 0.3534 0.026 Uiso 1 1 d R
C3 C -0.0180(2) 0.27423(15) 0.46556(14) 0.0258(4) Uani 1 1 d .
H3A H 0.0673 0.3133 0.4844 0.031 Uiso 1 1 d R
H3B H -0.0162 0.2387 0.5089 0.031 Uiso 1 1 d R
C54 C 0.5695(2) 0.52598(16) 0.21980(14) 0.0292(5) Uani 1 1 d .
H54A H 0.5036 0.4668 0.1915 0.035 Uiso 1 1 d R
H54B H 0.5382 0.5694 0.2448 0.035 Uiso 1 1 d R
C29 C -0.05249(19) 0.06167(15) 0.14737(14) 0.0272(5) Uani 1 1 d .
H29A H -0.1036 0.0621 0.1809 0.033 Uiso 1 1 d R
H29B H -0.0382 0.0040 0.1402 0.033 Uiso 1 1 d R
C7 C -0.0836(2) 0.26280(16) 0.29689(14) 0.0284(5) Uani 1 1 d .
H7A H -0.1237 0.2202 0.2352 0.034 Uiso 1 1 d R
H7B H -0.0019 0.3010 0.3063 0.034 Uiso 1 1 d R
C43 C 0.4663(2) 0.72060(14) -0.07098(14) 0.0255(4) Uani 1 1 d .
H43A H 0.4080 0.6892 -0.0496 0.031 Uiso 1 1 d R
H43B H 0.4402 0.6867 -0.1346 0.031 Uiso 1 1 d R
C38 C 0.59696(19) 0.72182(13) -0.01143(14) 0.0223(4) Uani 1 1 d .
H38 H 0.6535 0.7476 -0.0376 0.027 Uiso 1 1 d R
C17 C 0.2892(2) 0.43696(14) 0.44306(14) 0.0256(5) Uani 1 1 d .
H17A H 0.3418 0.4257 0.4986 0.031 Uiso 1 1 d R
H17B H 0.2027 0.4030 0.4271 0.031 Uiso 1 1 d R
C50 C 0.80627(19) 0.66459(15) -0.01135(15) 0.0274(5) Uani 1 1 d .
H50A H 0.8760 0.6467 0.0208 0.033 Uiso 1 1 d R
H50B H 0.8214 0.7261 0.0204 0.033 Uiso 1 1 d R
H50C H 0.7964 0.6607 -0.0735 0.033 Uiso 1 1 d R
C31 C -0.0059(2) 0.12267(14) 0.03633(14) 0.0279(5) Uani 1 1 d .
H31A H 0.0261 0.0791 0.0125 0.034 Uiso 1 1 d R
H31B H -0.0286 0.1579 -0.0066 0.034 Uiso 1 1 d R
C28 C 0.4650(2) 0.31793(15) 0.29137(15) 0.0279(5) Uani 1 1 d .
H28A H 0.5386 0.3018 0.3168 0.033 Uiso 1 1 d R
H28B H 0.4861 0.3823 0.3157 0.033 Uiso 1 1 d R
H28C H 0.4331 0.3018 0.2251 0.033 Uiso 1 1 d R
C27 C 0.29964(19) 0.03233(14) 0.20895(14) 0.0241(4) Uani 1 1 d .
H27A H 0.2357 0.0413 0.1575 0.029 Uiso 1 1 d R
H27B H 0.2596 0.0040 0.2437 0.029 Uiso 1 1 d R
C44 C 0.75816(19) 0.47085(14) -0.02219(15) 0.0251(4) Uani 1 1 d .
H44 H 0.8137 0.5076 -0.0433 0.030 Uiso 1 1 d R
C18 C 0.3082(2) 0.53835(15) 0.46301(16) 0.0324(5) Uani 1 1 d .
H18A H 0.2825 0.5561 0.5111 0.039 Uiso 1 1 d R
H18B H 0.3964 0.5729 0.4857 0.039 Uiso 1 1 d R
C26 C 0.3557(2) -0.03134(15) 0.17113(15) 0.0299(5) Uani 1 1 d .
H26A H 0.2910 -0.0901 0.1347 0.036 Uiso 1 1 d R
H26B H 0.3878 -0.0064 0.1308 0.036 Uiso 1 1 d R
C14 C -0.1105(2) 0.02057(15) 0.37577(16) 0.0299(5) Uani 1 1 d .
H14A H -0.1088 0.0479 0.4338 0.036 Uiso 1 1 d R
H14B H -0.1081 -0.0398 0.3732 0.036 Uiso 1 1 d R
H14C H -0.1860 0.0176 0.3258 0.036 Uiso 1 1 d R
C21 C 0.2444(2) 0.42659(14) 0.27797(14) 0.0283(5) Uani 1 1 d .
H21A H 0.1563 0.3923 0.2561 0.034 Uiso 1 1 d R
H21B H 0.2688 0.4083 0.2292 0.034 Uiso 1 1 d R
C23 C 0.50489(19) 0.11115(16) 0.34878(15) 0.0281(5) Uani 1 1 d .
H23A H 0.5698 0.1699 0.3852 0.034 Uiso 1 1 d R
H23B H 0.4738 0.0860 0.3895 0.034 Uiso 1 1 d R
C32 C 0.0872(2) 0.18354(15) 0.13197(14) 0.0297(5) Uani 1 1 d .
H32A H 0.1721 0.1937 0.1389 0.036 Uiso 1 1 d R
H32B H 0.0755 0.2420 0.1430 0.036 Uiso 1 1 d R
C13 C 0.0258(2) -0.11432(14) 0.26811(15) 0.0274(5) Uani 1 1 d .
H13A H -0.0619 -0.1201 0.2392 0.033 Uiso 1 1 d R
H13B H 0.0642 -0.0926 0.2296 0.033 Uiso 1 1 d R
C51 C 0.73528(19) 0.61671(15) 0.20585(14) 0.0279(5) Uani 1 1 d .
H51A H 0.7360 0.6771 0.2304 0.033 Uiso 1 1 d R
H51B H 0.7802 0.6204 0.1677 0.033 Uiso 1 1 d R
C52 C 0.7941(2) 0.57798(17) 0.28376(15) 0.0331(5) Uani 1 1 d .
H52A H 0.8390 0.5407 0.2675 0.040 Uiso 1 1 d R
H52B H 0.8516 0.6264 0.3404 0.040 Uiso 1 1 d R
C4 C -0.0979(2) 0.33347(17) 0.47060(16) 0.0338(5) Uani 1 1 d .
H4A H -0.1809 0.2953 0.4586 0.041 Uiso 1 1 d R
H4B H -0.0600 0.3755 0.5324 0.041 Uiso 1 1 d R
C49 C 0.6864(2) 0.37751(16) -0.09333(16) 0.0316(5) Uani 1 1 d .
H49A H 0.6229 0.3439 -0.0775 0.038 Uiso 1 1 d R
H49B H 0.6441 0.3850 -0.1539 0.038 Uiso 1 1 d R
C30 C -0.1163(2) 0.07606(16) 0.05399(15) 0.0317(5) Uani 1 1 d .
H30A H -0.1663 0.1144 0.0562 0.038 Uiso 1 1 d R
H30B H -0.1693 0.0185 0.0067 0.038 Uiso 1 1 d R
C36 C 0.4388(2) 0.25544(18) 0.54132(16) 0.0361(6) Uani 1 1 d .
H36A H 0.4625 0.3210 0.5640 0.043 Uiso 1 1 d R
H36B H 0.4745 0.2418 0.4986 0.043 Uiso 1 1 d R
C33 C 0.2658(2) 0.20005(17) 0.56763(14) 0.0298(5) Uani 1 1 d .
H33A H 0.1941 0.1445 0.5442 0.036 Uiso 1 1 d R
H33B H 0.2423 0.2508 0.5884 0.036 Uiso 1 1 d R
C34 C 0.3758(2) 0.19417(18) 0.64665(16) 0.0356(5) Uani 1 1 d .
H34A H 0.3957 0.2373 0.7045 0.043 Uiso 1 1 d R
H34B H 0.3576 0.1333 0.6536 0.043 Uiso 1 1 d R
C20 C 0.2630(2) 0.52784(15) 0.29709(16) 0.0343(5) Uani 1 1 d .
H20A H 0.3491 0.5620 0.3119 0.041 Uiso 1 1 d R
H20B H 0.2088 0.5386 0.2419 0.041 Uiso 1 1 d R
C6 C -0.1623(2) 0.32259(18) 0.30319(16) 0.0376(6) Uani 1 1 d .
H6A H -0.1662 0.3575 0.2592 0.045 Uiso 1 1 d R
H6B H -0.2471 0.2841 0.2868 0.045 Uiso 1 1 d R
C19 C 0.2332(3) 0.56081(16) 0.37679(17) 0.0383(6) Uani 1 1 d .
H19A H 0.2521 0.6262 0.3906 0.046 Uiso 1 1 d R
H19B H 0.1444 0.5324 0.3587 0.046 Uiso 1 1 d R
C25 C 0.4608(2) -0.04386(16) 0.24930(16) 0.0344(5) Uani 1 1 d .
H25A H 0.4978 -0.0820 0.2236 0.041 Uiso 1 1 d R
H25B H 0.4271 -0.0742 0.2862 0.041 Uiso 1 1 d R
C45 C 0.8382(2) 0.46278(17) 0.07208(17) 0.0343(5) Uani 1 1 d .
H45A H 0.8911 0.5233 0.1137 0.041 Uiso 1 1 d R
H45B H 0.7835 0.4351 0.0980 0.041 Uiso 1 1 d R
C24 C 0.5610(2) 0.04772(17) 0.31061(16) 0.0362(6) Uani 1 1 d .
H24A H 0.6254 0.0386 0.3616 0.043 Uiso 1 1 d R
H24B H 0.5999 0.0756 0.2750 0.043 Uiso 1 1 d R
C5 C -0.1078(2) 0.38672(17) 0.39992(17) 0.0376(6) Uani 1 1 d .
H5A H -0.1609 0.4224 0.4023 0.045 Uiso 1 1 d R
H5B H -0.0254 0.4283 0.4148 0.045 Uiso 1 1 d R
C10 C 0.2351(2) -0.13424(16) 0.41755(16) 0.0328(5) Uani 1 1 d .
H10A H 0.3228 -0.1286 0.4460 0.039 Uiso 1 1 d R
H10B H 0.1965 -0.1577 0.4553 0.039 Uiso 1 1 d R
C39 C 0.6444(2) 0.78214(15) 0.08714(15) 0.0308(5) Uani 1 1 d .
H39A H 0.7306 0.7872 0.1228 0.037 Uiso 1 1 d R
H39B H 0.5948 0.7536 0.1161 0.037 Uiso 1 1 d R
C11 C 0.1711(2) -0.20093(16) 0.32104(17) 0.0397(6) Uani 1 1 d .
H11A H 0.1751 -0.2605 0.3252 0.048 Uiso 1 1 d R
H11B H 0.2150 -0.1807 0.2851 0.048 Uiso 1 1 d R
C40 C 0.6387(3) 0.87746(16) 0.08993(19) 0.0430(6) Uani 1 1 d .
H40A H 0.6963 0.9090 0.0681 0.052 Uiso 1 1 d R
H40B H 0.6646 0.9117 0.1534 0.052 Uiso 1 1 d R
C12 C 0.0347(2) -0.20775(15) 0.27279(18) 0.0379(6) Uani 1 1 d .
H12A H -0.0034 -0.2489 0.2105 0.046 Uiso 1 1 d R
H12B H -0.0107 -0.2325 0.3061 0.046 Uiso 1 1 d R
C41 C 0.5074(3) 0.87369(16) 0.03044(18) 0.0410(6) Uani 1 1 d .
H41A H 0.4514 0.8484 0.0563 0.049 Uiso 1 1 d R
H41B H 0.5078 0.9350 0.0307 0.049 Uiso 1 1 d R
C42 C 0.4604(3) 0.81603(16) -0.06827(16) 0.0365(6) Uani 1 1 d .
H42A H 0.5106 0.8451 -0.0966 0.044 Uiso 1 1 d R
H42B H 0.3744 0.8115 -0.1037 0.044 Uiso 1 1 d R
C35 C 0.4827(2) 0.2163(2) 0.61929(19) 0.0460(7) Uani 1 1 d .
H35A H 0.5579 0.2602 0.6708 0.055 Uiso 1 1 d R
H35B H 0.5004 0.1620 0.5999 0.055 Uiso 1 1 d R
C47 C 0.8447(3) 0.31344(19) -0.0046(2) 0.0498(7) Uani 1 1 d .
H47A H 0.7880 0.2780 0.0156 0.060 Uiso 1 1 d R
H47B H 0.9009 0.2812 -0.0094 0.060 Uiso 1 1 d R
C46 C 0.9207(2) 0.40651(19) 0.0665(2) 0.0502(7) Uani 1 1 d .
H46A H 0.9628 0.3984 0.1268 0.060 Uiso 1 1 d R
H46B H 0.9844 0.4390 0.0502 0.060 Uiso 1 1 d R
C53 C 0.6835(2) 0.5215(2) 0.29475(18) 0.0436(7) Uani 1 1 d .
H53A H 0.6815 0.4590 0.2875 0.052 Uiso 1 1 d R
H53B H 0.6885 0.5460 0.3554 0.052 Uiso 1 1 d R
C48 C 0.7707(3) 0.32263(18) -0.0986(2) 0.0468(7) Uani 1 1 d .
H48A H 0.8277 0.3521 -0.1219 0.056 Uiso 1 1 d R
H48B H 0.7195 0.2624 -0.1415 0.056 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.087
-1 1 0 0.035
1 1 -1 0.098
-1 -1 1 0.212
0 0 1 0.122
0 0 -1 0.071
-1 0 1 0.169
-1 0 -1 0.131
0 -1 0 0.194
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
N6 Mg2 N6 180.00(8) . 2_665
N6 Mg2 N5 117.91(6) . 2_665
N6 Mg2 N5 62.09(6) 2_665 2_665
N6 Mg2 N5 62.09(6) . .
N6 Mg2 N5 117.91(6) 2_665 .
N5 Mg2 N5 180.0 2_665 .
N6 Mg2 O3 90.58(6) . .
N6 Mg2 O3 89.42(6) 2_665 .
N5 Mg2 O3 90.37(6) 2_665 .
N5 Mg2 O3 89.63(6) . .
N6 Mg2 O3 89.42(6) . 2_665
N6 Mg2 O3 90.58(6) 2_665 2_665
N5 Mg2 O3 89.63(6) 2_665 2_665
N5 Mg2 O3 90.37(6) . 2_665
O3 Mg2 O3 180.0 . 2_665
N6 Mg2 C37 148.98(6) . 2_665
N6 Mg2 C37 31.03(6) 2_665 2_665
N5 Mg2 C37 31.18(6) 2_665 2_665
N5 Mg2 C37 148.82(6) . 2_665
O3 Mg2 C37 91.84(5) . 2_665
O3 Mg2 C37 88.16(5) 2_665 2_665
N6 Mg2 C37 31.02(6) . .
N6 Mg2 C37 148.98(6) 2_665 .
N5 Mg2 C37 148.82(6) 2_665 .
N5 Mg2 C37 31.18(6) . .
O3 Mg2 C37 88.16(5) . .
O3 Mg2 C37 91.84(5) 2_665 .
C37 Mg2 C37 180.0 2_665 .
N1 Mg1 N4 172.65(7) . .
N1 Mg1 N2 62.26(6) . .
N4 Mg1 N2 116.93(7) . .
N1 Mg1 N3 119.15(7) . .
N4 Mg1 N3 62.32(6) . .
N2 Mg1 N3 175.29(7) . .
N1 Mg1 O2 92.64(6) . .
N4 Mg1 O2 94.63(6) . .
N2 Mg1 O2 87.57(6) . .
N3 Mg1 O2 87.86(6) . .
N1 Mg1 O1 86.14(6) . .
N4 Mg1 O1 86.61(6) . .
N2 Mg1 O1 92.22(6) . .
N3 Mg1 O1 92.36(6) . .
O2 Mg1 O1 178.70(7) . .
N1 Mg1 C1 31.09(6) . .
N4 Mg1 C1 147.49(7) . .
N2 Mg1 C1 31.17(6) . .
N3 Mg1 C1 150.09(7) . .
O2 Mg1 C1 90.56(6) . .
O1 Mg1 C1 88.60(6) . .
N1 Mg1 C15 149.41(7) . .
N4 Mg1 C15 31.23(6) . .
N2 Mg1 C15 148.10(7) . .
N3 Mg1 C15 31.14(6) . .
O2 Mg1 C15 92.68(6) . .
O1 Mg1 C15 88.17(6) . .
C1 Mg1 C15 176.64(7) . .
C36 O2 C33 107.37(15) . .
C36 O2 Mg1 125.31(12) . .
C33 O2 Mg1 127.31(12) . .
C37 N5 C38 121.96(16) . .
C37 N5 Mg2 91.09(12) . .
C38 N5 Mg2 146.40(13) . .
C1 N1 C2 123.13(16) . .
C1 N1 Mg1 92.66(12) . .
C2 N1 Mg1 143.95(13) . .
C54 O3 C51 105.66(15) . .
C54 O3 Mg2 125.68(12) . .
C51 O3 Mg2 128.41(12) . .
C1 N2 C8 122.57(16) . .
C1 N2 Mg1 91.09(12) . .
C8 N2 Mg1 146.27(13) . .
C29 O1 C32 109.63(15) . .
C29 O1 Mg1 124.63(11) . .
C32 O1 Mg1 125.73(12) . .
C15 N4 C22 121.59(16) . .
C15 N4 Mg1 92.47(12) . .
C22 N4 Mg1 144.95(13) . .
C37 N6 C44 122.68(16) . .
C37 N6 Mg2 92.36(12) . .
C44 N6 Mg2 144.88(13) . .
N3 C15 N4 114.13(17) . .
N3 C15 C28 123.60(18) . .
N4 C15 C28 122.26(18) . .
N3 C15 Mg1 57.94(10) . .
N4 C15 Mg1 56.30(10) . .
C28 C15 Mg1 175.43(14) . .
C15 N3 C16 121.63(16) . .
C15 N3 Mg1 90.93(12) . .
C16 N3 Mg1 147.45(13) . .
N6 C37 N5 114.06(17) . .
N6 C37 C50 123.01(18) . .
N5 C37 C50 122.92(18) . .
N6 C37 Mg2 56.62(10) . .
N5 C37 Mg2 57.72(10) . .
C50 C37 Mg2 173.67(14) . .
C10 C9 C8 112.99(17) . .
C10 C9 H9A 109.0 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.8 . .
N3 C16 C17 109.62(16) . .
N3 C16 C21 112.26(16) . .
C17 C16 C21 109.93(17) . .
N3 C16 H16 108.3 . .
C17 C16 H16 108.3 . .
C21 C16 H16 108.3 . .
N1 C1 N2 113.98(17) . .
N1 C1 C14 122.71(18) . .
N2 C1 C14 123.31(18) . .
N1 C1 Mg1 56.25(10) . .
N2 C1 Mg1 57.74(10) . .
C14 C1 Mg1 178.19(15) . .
N2 C8 C9 109.29(15) . .
N2 C8 C13 112.19(16) . .
C9 C8 C13 110.34(17) . .
N2 C8 H8 108.3 . .
C9 C8 H8 108.3 . .
C13 C8 H8 108.3 . .
N4 C22 C27 109.52(16) . .
N4 C22 C23 111.19(16) . .
C27 C22 C23 110.12(17) . .
N4 C22 H22 108.6 . .
C27 C22 H22 108.6 . .
C23 C22 H22 108.7 . .
N1 C2 C3 110.53(16) . .
N1 C2 C7 109.16(16) . .
C3 C2 C7 110.30(17) . .
N1 C2 H2 108.9 . .
C3 C2 H2 109.0 . .
C7 C2 H2 108.9 . .
C2 C3 C4 113.07(17) . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 109.1 . .
C2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.7 . .
O3 C54 C53 105.79(17) . .
O3 C54 H54A 110.5 . .
C53 C54 H54A 110.6 . .
O3 C54 H54B 110.6 . .
C53 C54 H54B 110.6 . .
H54A C54 H54B 108.7 . .
O1 C29 C30 105.47(16) . .
O1 C29 H29A 110.5 . .
C30 C29 H29A 110.4 . .
O1 C29 H29B 110.8 . .
C30 C29 H29B 110.8 . .
H29A C29 H29B 108.8 . .
C6 C7 C2 112.56(18) . .
C6 C7 H7A 109.2 . .
C2 C7 H7A 109.2 . .
C6 C7 H7B 109.0 . .
C2 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
C38 C43 C42 112.70(18) . .
C38 C43 H43A 108.9 . .
C42 C43 H43A 109.3 . .
C38 C43 H43B 109.1 . .
C42 C43 H43B 108.9 . .
H43A C43 H43B 107.8 . .
N5 C38 C43 109.54(16) . .
N5 C38 C39 111.93(17) . .
C43 C38 C39 109.80(18) . .
N5 C38 H38 108.5 . .
C43 C38 H38 108.5 . .
C39 C38 H38 108.5 . .
C16 C17 C18 112.02(17) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.0 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C37 C50 H50A 109.6 . .
C37 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C37 C50 H50C 109.3 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C32 C31 C30 101.64(17) . .
C32 C31 H31A 111.6 . .
C30 C31 H31A 111.6 . .
C32 C31 H31B 111.3 . .
C30 C31 H31B 111.2 . .
H31A C31 H31B 109.3 . .
C15 C28 H28A 109.6 . .
C15 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C15 C28 H28C 109.3 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C22 C27 C26 112.66(17) . .
C22 C27 H27A 109.3 . .
C26 C27 H27A 109.1 . .
C22 C27 H27B 108.8 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
N6 C44 C49 109.30(17) . .
N6 C44 C45 111.12(18) . .
C49 C44 C45 110.85(18) . .
N6 C44 H44 108.5 . .
C49 C44 H44 108.5 . .
C45 C44 H44 108.5 . .
C19 C18 C17 111.43(19) . .
C19 C18 H18A 109.4 . .
C17 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C25 C26 C27 110.97(18) . .
C25 C26 H26A 109.3 . .
C27 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C1 C14 H14A 109.5 . .
C1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C1 C14 H14C 109.4 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C21 C16 112.36(17) . .
C20 C21 H21A 109.1 . .
C16 C21 H21A 108.9 . .
C20 C21 H21B 109.2 . .
C16 C21 H21B 109.3 . .
H21A C21 H21B 107.8 . .
C24 C23 C22 112.21(18) . .
C24 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
C24 C23 H23B 109.1 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.9 . .
O1 C32 C31 106.09(16) . .
O1 C32 H32A 110.5 . .
C31 C32 H32A 110.3 . .
O1 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.7 . .
C12 C13 C8 112.34(18) . .
C12 C13 H13A 108.9 . .
C8 C13 H13A 109.2 . .
C12 C13 H13B 109.3 . .
C8 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O3 C51 C52 105.14(16) . .
O3 C51 H51A 110.7 . .
C52 C51 H51A 110.8 . .
O3 C51 H51B 110.8 . .
C52 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
C53 C52 C51 103.91(18) . .
C53 C52 H52A 111.2 . .
C51 C52 H52A 111.0 . .
C53 C52 H52B 110.9 . .
C51 C52 H52B 110.9 . .
H52A C52 H52B 109.0 . .
C5 C4 C3 110.34(18) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.1 . .
C44 C49 C48 112.8(2) . .
C44 C49 H49A 108.9 . .
C48 C49 H49A 109.2 . .
C44 C49 H49B 109.2 . .
C48 C49 H49B 108.9 . .
H49A C49 H49B 107.8 . .
C29 C30 C31 102.41(17) . .
C29 C30 H30A 111.4 . .
C31 C30 H30A 111.4 . .
C29 C30 H30B 111.2 . .
C31 C30 H30B 111.1 . .
H30A C30 H30B 109.1 . .
O2 C36 C35 105.32(18) . .
O2 C36 H36A 110.7 . .
C35 C36 H36A 110.8 . .
O2 C36 H36B 110.8 . .
C35 C36 H36B 110.5 . .
H36A C36 H36B 108.8 . .
O2 C33 C34 106.61(17) . .
O2 C33 H33A 110.4 . .
C34 C33 H33A 110.6 . .
O2 C33 H33B 110.3 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.6 . .
C35 C34 C33 104.83(18) . .
C35 C34 H34A 111.1 . .
C33 C34 H34A 111.0 . .
C35 C34 H34B 110.5 . .
C33 C34 H34B 110.6 . .
H34A C34 H34B 108.9 . .
C19 C20 C21 111.08(19) . .
C19 C20 H20A 109.5 . .
C21 C20 H20A 109.5 . .
C19 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C5 C6 C7 111.25(19) . .
C5 C6 H6A 109.6 . .
C7 C6 H6A 109.4 . .
C5 C6 H6B 109.3 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 108.0 . .
C20 C19 C18 111.4(2) . .
C20 C19 H19A 109.3 . .
C18 C19 H19A 109.3 . .
C20 C19 H19B 109.4 . .
C18 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
C26 C25 C24 110.63(19) . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C26 C25 H25B 109.6 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C46 C45 C44 112.8(2) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 109.1 . .
C46 C45 H45B 109.2 . .
C44 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C25 C24 C23 110.90(19) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.5 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.1 . .
C6 C5 C4 110.5(2) . .
C6 C5 H5A 109.4 . .
C4 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
C4 C5 H5B 109.7 . .
H5A C5 H5B 108.1 . .
C11 C10 C9 111.42(18) . .
C11 C10 H10A 109.4 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 108.0 . .
C40 C39 C38 112.52(19) . .
C40 C39 H39A 108.8 . .
C38 C39 H39A 109.1 . .
C40 C39 H39B 109.4 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C10 C11 C12 110.7(2) . .
C10 C11 H11A 109.6 . .
C12 C11 H11A 109.5 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.1 . .
C41 C40 C39 111.23(19) . .
C41 C40 H40A 109.4 . .
C39 C40 H40A 109.6 . .
C41 C40 H40B 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
C11 C12 C13 110.57(19) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.1 . .
C42 C41 C40 111.0(2) . .
C42 C41 H41A 109.5 . .
C40 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C40 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 111.01(19) . .
C41 C42 H42A 109.6 . .
C43 C42 H42A 109.7 . .
C41 C42 H42B 109.2 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 108.1 . .
C36 C35 C34 104.7(2) . .
C36 C35 H35A 110.8 . .
C34 C35 H35A 110.5 . .
C36 C35 H35B 110.9 . .
C34 C35 H35B 111.1 . .
H35A C35 H35B 108.8 . .
C48 C47 C46 111.0(2) . .
C48 C47 H47A 109.6 . .
C46 C47 H47A 109.5 . .
C48 C47 H47B 109.3 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C47 C46 C45 111.7(2) . .
C47 C46 H46A 109.1 . .
C45 C46 H46A 109.3 . .
C47 C46 H46B 109.4 . .
C45 C46 H46B 109.4 . .
H46A C46 H46B 107.9 . .
C54 C53 C52 105.65(18) . .
C54 C53 H53A 110.6 . .
C52 C53 H53A 110.4 . .
C54 C53 H53B 110.7 . .
C52 C53 H53B 110.7 . .
H53A C53 H53B 108.8 . .
C47 C48 C49 111.2(2) . .
C47 C48 H48A 109.6 . .
C49 C48 H48A 109.6 . .
C47 C48 H48B 109.2 . .
C49 C48 H48B 109.2 . .
H48A C48 H48B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg2 N6 2.1474(16) .
Mg2 N6 2.1474(16) 2_665
Mg2 N5 2.1729(16) 2_665
Mg2 N5 2.1730(16) .
Mg2 O3 2.2248(14) .
Mg2 O3 2.2248(14) 2_665
Mg2 C37 2.5696(18) 2_665
Mg2 C37 2.5696(18) .
Mg1 N1 2.1353(17) .
Mg1 N4 2.1380(17) .
Mg1 N2 2.1696(17) .
Mg1 N3 2.1761(17) .
Mg1 O2 2.1992(15) .
Mg1 O1 2.2290(15) .
Mg1 C1 2.5652(19) .
Mg1 C15 2.567(2) .
O2 C36 1.428(2) .
O2 C33 1.429(2) .
N5 C37 1.331(3) .
N5 C38 1.454(3) .
N1 C1 1.326(3) .
N1 C2 1.452(2) .
O3 C54 1.432(2) .
O3 C51 1.436(2) .
N2 C1 1.328(2) .
N2 C8 1.453(2) .
O1 C29 1.438(2) .
O1 C32 1.442(2) .
N4 C15 1.332(3) .
N4 C22 1.452(2) .
N6 C37 1.325(3) .
N6 C44 1.457(3) .
C15 N3 1.328(3) .
C15 C28 1.511(3) .
N3 C16 1.458(2) .
C37 C50 1.516(3) .
C9 C10 1.526(3) .
C9 C8 1.528(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C16 C17 1.520(3) .
C16 C21 1.529(3) .
C16 H16 0.9801 .
C1 C14 1.516(3) .
C8 C13 1.529(3) .
C8 H8 0.9801 .
C22 C27 1.520(3) .
C22 C23 1.532(3) .
C22 H22 0.9799 .
C2 C3 1.527(3) .
C2 C7 1.534(3) .
C2 H2 0.9801 .
C3 C4 1.530(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C54 C53 1.501(3) .
C54 H54A 0.9700 .
C54 H54B 0.9702 .
C29 C30 1.513(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C7 C6 1.529(3) .
C7 H7A 0.9700 .
C7 H7B 0.9701 .
C43 C38 1.524(3) .
C43 C42 1.527(3) .
C43 H43A 0.9700 .
C43 H43B 0.9701 .
C38 C39 1.527(3) .
C38 H38 0.9799 .
C17 C18 1.525(3) .
C17 H17A 0.9699 .
C17 H17B 0.9699 .
C50 H50A 0.9599 .
C50 H50B 0.9600 .
C50 H50C 0.9601 .
C31 C32 1.507(3) .
C31 C30 1.520(3) .
C31 H31A 0.9700 .
C31 H31B 0.9701 .
C28 H28A 0.9601 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C27 C26 1.524(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C44 C49 1.521(3) .
C44 C45 1.528(3) .
C44 H44 0.9800 .
C18 C19 1.519(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C26 C25 1.518(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C21 C20 1.524(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C23 C24 1.524(3) .
C23 H23A 0.9701 .
C23 H23B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C13 C12 1.525(3) .
C13 H13A 0.9699 .
C13 H13B 0.9702 .
C51 C52 1.518(3) .
C51 H51A 0.9701 .
C51 H51B 0.9700 .
C52 C53 1.513(3) .
C52 H52A 0.9699 .
C52 H52B 0.9701 .
C4 C5 1.523(3) .
C4 H4A 0.9699 .
C4 H4B 0.9700 .
C49 C48 1.523(3) .
C49 H49A 0.9700 .
C49 H49B 0.9701 .
C30 H30A 0.9698 .
C30 H30B 0.9700 .
C36 C35 1.485(3) .
C36 H36A 0.9699 .
C36 H36B 0.9701 .
C33 C34 1.512(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.512(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C20 C19 1.518(3) .
C20 H20A 0.9700 .
C20 H20B 0.9699 .
C6 C5 1.514(3) .
C6 H6A 0.9700 .
C6 H6B 0.9699 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C25 C24 1.522(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C45 C46 1.523(3) .
C45 H45A 0.9700 .
C45 H45B 0.9701 .
C24 H24A 0.9701 .
C24 H24B 0.9701 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C10 C11 1.518(3) .
C10 H10A 0.9701 .
C10 H10B 0.9700 .
C39 C40 1.525(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C11 C12 1.524(3) .
C11 H11A 0.9700 .
C11 H11B 0.9701 .
C40 C41 1.515(4) .
C40 H40A 0.9701 .
C40 H40B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9701 .
C41 C42 1.515(3) .
C41 H41A 0.9700 .
C41 H41B 0.9699 .
C42 H42A 0.9701 .
C42 H42B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C47 C48 1.511(4) .
C47 C46 1.522(4) .
C47 H47A 0.9701 .
C47 H47B 0.9701 .
C46 H46A 0.9699 .
C46 H46B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9698 .
C48 H48A 0.9701 .
C48 H48B 0.9700 .
