#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:19:38 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127816.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_7127816
loop_
_publ_author_name
'de Bruin-Dickason, Caspar N'
'Rosengarten, Christopher A.'
'Deacon, Glen B.'
'Jones, Cameron'
_publ_section_title
;
 Enantiopure dimagnesium(i) and magnesium(ii) hydride complexes
 incorporating chiral amidinate or β-diketiminate ligands.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1599
_journal_page_last               1602
_journal_paper_doi               10.1039/d0cc07947b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C50 H66 Mg2 N4'
_chemical_formula_weight         771.68
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.948(2)
_cell_angle_beta                 97.6830(10)
_cell_angle_gamma                99.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   9.34820(10)
_cell_length_b                   11.4823(2)
_cell_length_c                   12.0801(2)
_cell_measurement_reflns_used    24580
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.1430
_cell_measurement_theta_min      3.6030
_cell_volume                     1175.98(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35181
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 3849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+0.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                8279
_reflns_number_total             8512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07947b2.cif
_cod_data_source_block           Cj1477
_cod_depositor_comments
'Adding full bibliography for 7127812--7127817.cif.'
_cod_original_cell_volume        1175.98(3)
_cod_database_code               7127816
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'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 0.96058(6) 0.35127(6) 0.23770(5) 0.01805(15) Uani 1 1 d . . . . .
N1 N 0.98127(18) 0.23526(15) 0.33266(14) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.8580(2) 0.12008(17) 0.28794(17) 0.0191(4) Uani 1 1 d . . . . .
H1 H 0.788146 0.133162 0.225277 0.023 Uiso 1 1 calc R U . . .
Mg2 Mg 0.75106(6) 0.34275(5) 0.03869(5) 0.01799(15) Uani 1 1 d . . . . .
N2 N 1.14243(17) 0.48585(15) 0.34986(14) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.9069(2) -0.00055(19) 0.2191(2) 0.0283(5) Uani 1 1 d . . . . .
H2A H 0.966644 -0.025894 0.276206 0.042 Uiso 1 1 calc R U . . .
H2B H 0.966082 0.016285 0.162853 0.042 Uiso 1 1 calc R U . . .
H2C H 0.819208 -0.069209 0.174331 0.042 Uiso 1 1 calc R U . . .
N3 N 0.69568(18) 0.45869(15) -0.05201(15) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.7661(2) 0.1086(2) 0.38062(19) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.57220(17) 0.19764(15) -0.06218(14) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.7517(3) 0.2169(2) 0.4713(2) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.807256 0.297953 0.480270 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6571(3) 0.2082(3) 0.5490(2) 0.0458(7) Uani 1 1 d . . . . .
H5 H 0.648156 0.283188 0.610281 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5759(3) 0.0911(4) 0.5375(2) 0.0548(9) Uani 1 1 d . . . . .
H6 H 0.511002 0.085225 0.590533 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5899(3) -0.0168(3) 0.4489(2) 0.0493(8) Uani 1 1 d . . . . .
H7 H 0.534336 -0.097557 0.440839 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6845(3) -0.0090(2) 0.3710(2) 0.0347(5) Uani 1 1 d . . . . .
H8 H 0.693612 -0.084543 0.310565 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0925(2) 0.25414(18) 0.42123(17) 0.0184(4) Uani 1 1 d . . . . .
C10 C 1.1053(2) 0.1605(2) 0.48424(19) 0.0261(4) Uani 1 1 d . . . . .
H10A H 1.179911 0.113202 0.456285 0.039 Uiso 1 1 calc R U . . .
H10B H 1.009230 0.100888 0.465512 0.039 Uiso 1 1 calc R U . . .
H10C H 1.134921 0.207269 0.571414 0.039 Uiso 1 1 calc R U . . .
C11 C 1.2115(2) 0.36260(19) 0.46633(18) 0.0200(4) Uani 1 1 d . . . . .
H11 H 1.288044 0.362278 0.526387 0.024 Uiso 1 1 calc R U . . .
C12 C 1.2334(2) 0.47029(19) 0.43579(17) 0.0182(4) Uani 1 1 d . . . . .
C13 C 1.3701(2) 0.5749(2) 0.5074(2) 0.0279(5) Uani 1 1 d . . . . .
H13A H 1.339891 0.648891 0.559501 0.042 Uiso 1 1 calc R U . . .
H13B H 1.424810 0.599388 0.452052 0.042 Uiso 1 1 calc R U . . .
H13C H 1.433734 0.543852 0.556974 0.042 Uiso 1 1 calc R U . . .
C14 C 1.1709(2) 0.60628(18) 0.33564(17) 0.0173(4) Uani 1 1 d . . . . .
C15 C 1.1117(2) 0.70522(18) 0.40512(17) 0.0195(4) Uani 1 1 d . . . . .
C16 C 1.1359(2) 0.82025(19) 0.3875(2) 0.0251(4) Uani 1 1 d . . . . .
H16 H 1.098464 0.888443 0.434851 0.030 Uiso 1 1 calc R U . . .
C17 C 1.2137(2) 0.8366(2) 0.3019(2) 0.0278(5) Uani 1 1 d . . . . .
H17 H 1.229622 0.915544 0.291043 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2681(2) 0.7379(2) 0.2325(2) 0.0262(5) Uani 1 1 d . . . . .
H18 H 1.319634 0.749248 0.172935 0.031 Uiso 1 1 calc R U . . .
C19 C 1.2488(2) 0.6220(2) 0.24790(18) 0.0208(4) Uani 1 1 d . . . . .
C20 C 1.3130(2) 0.5163(2) 0.1709(2) 0.0260(4) Uani 1 1 d . . . . .
H20 H 1.292856 0.443229 0.198079 0.031 Uiso 1 1 calc R U . . .
C21 C 1.4809(3) 0.5590(3) 0.1874(3) 0.0429(6) Uani 1 1 d . . . . .
H21A H 1.503752 0.631369 0.162133 0.064 Uiso 1 1 calc R U . . .
H21B H 1.519207 0.488576 0.138430 0.064 Uiso 1 1 calc R U . . .
H21C H 1.527282 0.584537 0.272379 0.064 Uiso 1 1 calc R U . . .
C22 C 1.2384(3) 0.4694(3) 0.0383(2) 0.0440(7) Uani 1 1 d . . . . .
H22A H 1.281910 0.401704 -0.008924 0.066 Uiso 1 1 calc R U . . .
H22B H 1.253316 0.540141 0.009982 0.066 Uiso 1 1 calc R U . . .
H22C H 1.131935 0.436197 0.028600 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0198(2) 0.68749(19) 0.49603(18) 0.0231(4) Uani 1 1 d . . . . .
H23 H 1.042644 0.613965 0.515827 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8543(3) 0.6542(3) 0.4404(2) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.830726 0.575212 0.369229 0.058 Uiso 1 1 calc R U . . .
H24B H 0.829712 0.723280 0.416868 0.058 Uiso 1 1 calc R U . . .
H24C H 0.796563 0.642744 0.499400 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0553(3) 0.8035(2) 0.6135(2) 0.0377(6) Uani 1 1 d . . . . .
H25A H 1.027428 0.875667 0.597403 0.056 Uiso 1 1 calc R U . . .
H25B H 1.161811 0.825292 0.647731 0.056 Uiso 1 1 calc R U . . .
H25C H 0.999603 0.784041 0.670599 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7922(2) 0.58730(18) -0.01693(17) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.728325 0.644497 -0.031460 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8599(2) 0.63900(18) 0.11745(17) 0.0222(4) Uani 1 1 d . . . . .
H27A H 0.925863 0.586195 0.133752 0.033 Uiso 1 1 calc R U . . .
H27B H 0.780690 0.637212 0.162812 0.033 Uiso 1 1 calc R U . . .
H27C H 0.916701 0.726774 0.142050 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9130(2) 0.5893(2) -0.09067(18) 0.0220(4) Uani 1 1 d . . . . .
C29 C 1.0144(3) 0.7042(2) -0.0655(2) 0.0319(5) Uani 1 1 d . . . . .
H29 H 1.006023 0.779445 -0.004212 0.038 Uiso 1 1 calc R U . . .
C30 C 1.1267(3) 0.7094(3) -0.1289(2) 0.0411(6) Uani 1 1 d . . . . .
H30 H 1.195627 0.787762 -0.109781 0.049 Uiso 1 1 calc R U . . .
C31 C 1.1394(3) 0.6017(3) -0.2195(2) 0.0427(6) Uani 1 1 d . . . . .
H31 H 1.216496 0.605749 -0.262840 0.051 Uiso 1 1 calc R U . . .
C32 C 1.0392(3) 0.4879(3) -0.2467(2) 0.0400(6) Uani 1 1 d . . . . .
H32 H 1.046818 0.413497 -0.309534 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9268(3) 0.4819(2) -0.1823(2) 0.0300(5) Uani 1 1 d . . . . .
H33 H 0.858724 0.403094 -0.201389 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5776(2) 0.42413(19) -0.14021(17) 0.0189(4) Uani 1 1 d . . . . .
C35 C 0.5418(3) 0.5138(2) -0.2023(2) 0.0286(5) Uani 1 1 d . . . . .
H35A H 0.630199 0.547256 -0.227258 0.043 Uiso 1 1 calc R U . . .
H35B H 0.510193 0.584538 -0.146531 0.043 Uiso 1 1 calc R U . . .
H35C H 0.461822 0.467574 -0.273274 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4750(2) 0.3062(2) -0.18336(17) 0.0207(4) Uani 1 1 d . . . . .
H36 H 0.396116 0.295568 -0.246915 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4704(2) 0.20196(19) -0.14774(18) 0.0194(4) Uani 1 1 d . . . . .
C38 C 0.3413(2) 0.0883(2) -0.2136(2) 0.0283(5) Uani 1 1 d . . . . .
H38A H 0.282139 0.073774 -0.156452 0.042 Uiso 1 1 calc R U . . .
H38B H 0.379110 0.012695 -0.251001 0.042 Uiso 1 1 calc R U . . .
H38C H 0.279168 0.104977 -0.276018 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5553(2) 0.08449(18) -0.03394(17) 0.0178(4) Uani 1 1 d . . . . .
C40 C 0.4787(2) 0.07565(19) 0.05628(18) 0.0211(4) Uani 1 1 d . . . . .
C41 C 0.4711(2) -0.0324(2) 0.0864(2) 0.0266(5) Uani 1 1 d . . . . .
H41 H 0.420069 -0.039510 0.147520 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5369(3) -0.1288(2) 0.0282(2) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.530062 -0.201841 0.049068 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6123(2) -0.1192(2) -0.0600(2) 0.0271(4) Uani 1 1 d . . . . .
H43 H 0.657481 -0.185931 -0.099078 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6237(2) -0.01330(19) -0.09299(18) 0.0213(4) Uani 1 1 d . . . . .
C45 C 0.7095(3) -0.0056(2) -0.18944(19) 0.0263(4) Uani 1 1 d . . . . .
H45 H 0.688186 0.066620 -0.212325 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8769(3) 0.0234(3) -0.1401(2) 0.0405(6) Uani 1 1 d . . . . .
H46A H 0.901230 -0.047444 -0.119514 0.061 Uiso 1 1 calc R U . . .
H46B H 0.905448 0.101579 -0.067988 0.061 Uiso 1 1 calc R U . . .
H46C H 0.930758 0.034536 -0.201364 0.061 Uiso 1 1 calc R U . . .
C47 C 0.6635(3) -0.1269(2) -0.3035(2) 0.0404(6) Uani 1 1 d . . . . .
H47A H 0.556347 -0.145188 -0.333778 0.061 Uiso 1 1 calc R U . . .
H47B H 0.688668 -0.198333 -0.284445 0.061 Uiso 1 1 calc R U . . .
H47C H 0.716082 -0.114537 -0.364987 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4038(2) 0.1794(2) 0.1218(2) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.411251 0.243539 0.082676 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2398(3) 0.1262(3) 0.1120(3) 0.0472(7) Uani 1 1 d . . . . .
H49A H 0.229628 0.067091 0.154393 0.071 Uiso 1 1 calc R U . . .
H49B H 0.191505 0.081065 0.027025 0.071 Uiso 1 1 calc R U . . .
H49C H 0.192791 0.196203 0.148235 0.071 Uiso 1 1 calc R U . . .
C50 C 0.4813(3) 0.2474(3) 0.2538(2) 0.0404(6) Uani 1 1 d . . . . .
H50A H 0.585150 0.285410 0.259080 0.061 Uiso 1 1 calc R U . . .
H50B H 0.476704 0.186024 0.293877 0.061 Uiso 1 1 calc R U . . .
H50C H 0.431719 0.314307 0.293196 0.061 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 91.80(7) . . ?
N2 Mg1 Mg2 133.09(5) . . ?
N1 Mg1 Mg2 134.97(5) . . ?
C9 N1 C1 121.66(16) . . ?
C9 N1 Mg1 125.72(13) . . ?
C1 N1 Mg1 112.57(12) . . ?
N1 C1 C3 114.36(16) . . ?
N1 C1 C2 112.29(16) . . ?
C3 C1 C2 115.39(16) . . ?
N1 C1 H1 104.4 . . ?
C3 C1 H1 104.4 . . ?
C2 C1 H1 104.4 . . ?
N4 Mg2 N3 92.54(7) . . ?
N4 Mg2 Mg1 127.16(5) . . ?
N3 Mg2 Mg1 140.11(5) . . ?
C12 N2 C14 118.25(16) . . ?
C12 N2 Mg1 124.71(13) . . ?
C14 N2 Mg1 117.03(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C34 N3 C26 117.72(16) . . ?
C34 N3 Mg2 123.51(13) . . ?
C26 N3 Mg2 118.77(12) . . ?
C4 C3 C8 118.0(2) . . ?
C4 C3 C1 120.47(19) . . ?
C8 C3 C1 121.3(2) . . ?
C37 N4 C39 118.53(16) . . ?
C37 N4 Mg2 125.09(14) . . ?
C39 N4 Mg2 116.35(12) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N1 C9 C11 123.27(17) . . ?
N1 C9 C10 123.18(18) . . ?
C11 C9 C10 113.55(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 129.67(18) . . ?
C12 C11 H11 115.2 . . ?
C9 C11 H11 115.2 . . ?
N2 C12 C11 124.20(18) . . ?
N2 C12 C13 119.29(17) . . ?
C11 C12 C13 116.51(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.67(18) . . ?
C19 C14 N2 120.08(17) . . ?
C15 C14 N2 119.13(17) . . ?
C16 C15 C14 118.52(19) . . ?
C16 C15 C23 120.08(18) . . ?
C14 C15 C23 121.38(17) . . ?
C17 C16 C15 121.03(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.84(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.59(19) . . ?
C18 C19 C20 119.61(19) . . ?
C14 C19 C20 121.80(18) . . ?
C19 C20 C22 111.36(18) . . ?
C19 C20 C21 111.3(2) . . ?
C22 C20 C21 110.6(2) . . ?
C19 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C25 113.16(18) . . ?
C15 C23 C24 110.21(17) . . ?
C25 C23 C24 109.95(19) . . ?
C15 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 109.47(15) . . ?
N3 C26 C28 112.84(16) . . ?
C27 C26 C28 110.89(16) . . ?
N3 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 C26 122.87(19) . . ?
C29 C28 C26 119.07(19) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 121.0(2) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N3 C34 C36 124.68(18) . . ?
N3 C34 C35 121.11(18) . . ?
C36 C34 C35 114.20(17) . . ?
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 . . ?
C37 C36 C34 130.37(18) . . ?
C37 C36 H36 114.8 . . ?
C34 C36 H36 114.8 . . ?
N4 C37 C36 123.77(18) . . ?
N4 C37 C38 119.57(18) . . ?
C36 C37 C38 116.65(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.75(18) . . ?
C40 C39 N4 119.92(17) . . ?
C44 C39 N4 119.24(17) . . ?
C41 C40 C39 118.64(19) . . ?
C41 C40 C48 119.26(18) . . ?
C39 C40 C48 122.10(18) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.20(19) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 121.2(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.37(19) . . ?
C43 C44 C45 119.61(19) . . ?
C39 C44 C45 122.02(18) . . ?
C44 C45 C47 112.69(19) . . ?
C44 C45 C46 110.51(18) . . ?
C47 C45 C46 110.0(2) . . ?
C44 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C49 111.5(2) . . ?
C40 C48 C50 111.32(18) . . ?
C49 C48 C50 110.1(2) . . ?
C40 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 N2 2.0471(17) . ?
Mg1 N1 2.0487(17) . ?
Mg1 Mg2 2.8535(8) . ?
N1 C9 1.320(3) . ?
N1 C1 1.485(2) . ?
C1 C3 1.526(3) . ?
C1 C2 1.532(3) . ?
C1 H1 1.0000 . ?
Mg2 N4 2.0481(17) . ?
Mg2 N3 2.0772(17) . ?
N2 C12 1.332(3) . ?
N2 C14 1.437(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C34 1.327(3) . ?
N3 C26 1.483(2) . ?
C3 C4 1.389(3) . ?
C3 C8 1.395(3) . ?
N4 C37 1.328(3) . ?
N4 C39 1.441(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.413(3) . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.519(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.407(3) . ?
C14 C15 1.409(3) . ?
C15 C16 1.395(3) . ?
C15 C23 1.527(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(3) . ?
C20 C22 1.526(3) . ?
C20 C21 1.528(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(3) . ?
C23 C24 1.529(3) . ?
C23 H23 1.0000 . ?
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 C27 1.527(3) . ?
C26 C28 1.531(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.386(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.405(3) . ?
C34 C35 1.521(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.400(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.517(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.404(3) . ?
C39 C44 1.412(3) . ?
C40 C41 1.400(3) . ?
C40 C48 1.523(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.518(3) . ?
C45 C47 1.534(3) . ?
C45 C46 1.535(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.525(3) . ?
C48 C50 1.527(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
