#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:18:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557545.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_1557545
loop_
_publ_author_name
'Yuvaraj, K.'
'Douair, Iskander'
'Jones, Dafydd D. L.'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Sterically controlled reductive oligomerisations of CO by activated
 magnesium(i) compounds: deltate vs. ethenediolate formation
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3516
_journal_page_last               3522
_journal_paper_doi               10.1039/D0SC00836B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C49 H60 Mg2 N6'
_chemical_formula_weight         781.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4858(2)
_cell_length_b                   12.0704(2)
_cell_length_c                   31.1338(5)
_cell_measurement_reflns_used    21659
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.8200
_cell_measurement_theta_min      3.5350
_cell_volume                     4686.68(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         6.544
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39747
_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            red
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0634
_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)+(0.0547P)²+4.6237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7564
_reflns_number_total             8693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00836b2.cif
_cod_data_source_block           Cj1406
_cod_depositor_comments
;Adding full bibliography for 1557543--1557552.cif.

 Adding full bibliography for 1557543--1557552.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557545
_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   0.854
_shelx_estimated_absorpt_t_max   0.872
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.80896(5) 0.64361(6) 0.33647(2) 0.03206(17) Uani 1 1 d . . . . .
N1 N 0.90711(14) 0.50920(15) 0.35323(6) 0.0351(4) Uani 1 1 d . . . . .
C1 C 1.0702(2) 0.3944(2) 0.35477(9) 0.0534(7) Uani 1 1 d . . . . .
H1A H 1.074516 0.385487 0.386094 0.080 Uiso 1 1 calc R U . . .
H1B H 1.142753 0.399458 0.344219 0.080 Uiso 1 1 calc R U . . .
H1C H 1.033230 0.330386 0.341566 0.080 Uiso 1 1 calc R U . . .
Mg2 Mg 0.63444(6) 0.69633(6) 0.39078(2) 0.0395(2) Uani 1 1 d . . . . .
N2 N 0.94554(14) 0.73849(15) 0.32798(6) 0.0358(4) Uani 1 1 d . . . . .
C2 C 1.00871(18) 0.49904(19) 0.34308(7) 0.0383(5) Uani 1 1 d . . . . .
N3 N 0.76196(14) 0.60243(15) 0.27047(6) 0.0343(4) Uani 1 1 d . . . . .
C3 C 1.06531(17) 0.58276(19) 0.32261(7) 0.0382(5) Uani 1 1 d . . . . .
H3 H 1.129472 0.560044 0.309959 0.046 Uiso 1 1 calc R U . . .
N4 N 0.66950(17) 0.5463(2) 0.14094(7) 0.0584(6) Uani 1 1 d . . . . .
C4 C 1.03984(17) 0.69508(18) 0.31838(7) 0.0361(5) Uani 1 1 d . . . . .
N5 N 0.47111(16) 0.66368(16) 0.38514(7) 0.0444(5) Uani 1 1 d . . . . .
C5 C 1.12704(19) 0.7709(2) 0.30354(9) 0.0461(6) Uani 1 1 d . . . . .
H5A H 1.098709 0.816288 0.279496 0.069 Uiso 1 1 calc R U . . .
H5B H 1.187260 0.726350 0.294174 0.069 Uiso 1 1 calc R U . . .
H5C H 1.151681 0.819138 0.327324 0.069 Uiso 1 1 calc R U . . .
N6 N 0.61428(15) 0.76003(17) 0.45172(6) 0.0422(5) Uani 1 1 d D . . . .
C6 C 0.86408(18) 0.43073(19) 0.38227(7) 0.0401(5) Uani 1 1 d . . . . .
C7 C 0.8882(2) 0.4448(2) 0.42666(8) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.8444(2) 0.3711(3) 0.45532(9) 0.0633(8) Uani 1 1 d . . . . .
H8 H 0.861163 0.378386 0.485281 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7772(3) 0.2879(3) 0.44063(10) 0.0655(8) Uani 1 1 d . . . . .
H9 H 0.748578 0.237442 0.460500 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7507(2) 0.2769(2) 0.39726(10) 0.0580(7) Uani 1 1 d . . . . .
H10 H 0.702986 0.219697 0.387701 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7932(2) 0.34879(19) 0.36717(8) 0.0468(6) Uani 1 1 d . . . . .
C12 C 0.9561(2) 0.5399(3) 0.44250(9) 0.0627(8) Uani 1 1 d . . . . .
H12A H 0.955293 0.543844 0.473925 0.094 Uiso 1 1 calc R U . . .
H12B H 0.927673 0.609032 0.430021 0.094 Uiso 1 1 calc R U . . .
H12C H 1.029895 0.529043 0.433939 0.094 Uiso 1 1 calc R U . . .
C13 C 0.7618(3) 0.3390(2) 0.32000(10) 0.0646(8) Uani 1 1 d . . . . .
H13A H 0.713070 0.399604 0.311520 0.097 Uiso 1 1 calc R U . . .
H13B H 0.725842 0.267875 0.314552 0.097 Uiso 1 1 calc R U . . .
H13C H 0.826193 0.343120 0.303252 0.097 Uiso 1 1 calc R U . . .
C14 C 0.93871(18) 0.85621(18) 0.33156(9) 0.0437(6) Uani 1 1 d . . . . .
C15 C 0.89800(19) 0.9192(2) 0.29676(10) 0.0514(7) Uani 1 1 d . . . . .
C16 C 0.8875(2) 1.0340(2) 0.30209(13) 0.0685(10) Uani 1 1 d . . . . .
H16 H 0.860676 1.078089 0.278670 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9154(3) 1.0837(3) 0.34083(15) 0.0821(12) Uani 1 1 d . . . . .
H17 H 0.907313 1.161504 0.344036 0.099 Uiso 1 1 calc R U . . .
C18 C 0.9551(3) 1.0210(3) 0.37489(13) 0.0725(10) Uani 1 1 d . . . . .
H18 H 0.974175 1.056115 0.401477 0.087 Uiso 1 1 calc R U . . .
C19 C 0.9677(2) 0.9066(2) 0.37095(10) 0.0564(7) Uani 1 1 d . . . . .
C20 C 0.8674(2) 0.8644(2) 0.25474(10) 0.0594(7) Uani 1 1 d . . . . .
H20A H 0.928491 0.821857 0.244960 0.089 Uiso 1 1 calc R U . . .
H20B H 0.847202 0.921096 0.233310 0.089 Uiso 1 1 calc R U . . .
H20C H 0.806639 0.814592 0.258472 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0095(3) 0.8390(3) 0.40853(10) 0.0692(9) Uani 1 1 d . . . . .
H21A H 0.951030 0.794607 0.419537 0.104 Uiso 1 1 calc R U . . .
H21B H 1.038240 0.888362 0.431251 0.104 Uiso 1 1 calc R U . . .
H21C H 1.066424 0.789712 0.399363 0.104 Uiso 1 1 calc R U . . .
C22 C 0.65895(17) 0.60349(19) 0.25596(7) 0.0389(5) Uani 1 1 d . . . . .
H22 H 0.605973 0.616793 0.276246 0.047 Uiso 1 1 calc R U . . .
C23 C 0.62488(18) 0.5868(2) 0.21415(8) 0.0433(5) Uani 1 1 d . . . . .
H23 H 0.550491 0.589487 0.206229 0.052 Uiso 1 1 calc R U . . .
C24 C 0.69965(18) 0.5658(2) 0.18274(7) 0.0412(5) Uani 1 1 d . . . . .
C25 C 0.80767(18) 0.56444(19) 0.19776(7) 0.0387(5) Uani 1 1 d . . . . .
H25 H 0.862568 0.551807 0.178241 0.046 Uiso 1 1 calc R U . . .
C26 C 0.83373(17) 0.58127(18) 0.24028(7) 0.0360(5) Uani 1 1 d . . . . .
H26 H 0.907401 0.577910 0.249357 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5566(2) 0.5479(3) 0.12648(9) 0.0688(9) Uani 1 1 d . . . . .
H27A H 0.515186 0.502626 0.145870 0.103 Uiso 1 1 calc R U . . .
H27B H 0.548794 0.517761 0.097261 0.103 Uiso 1 1 calc R U . . .
H27C H 0.530036 0.624254 0.126581 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7473(3) 0.5375(4) 0.10805(9) 0.0754(10) Uani 1 1 d . . . . .
H28A H 0.785333 0.608144 0.105666 0.113 Uiso 1 1 calc R U . . .
H28B H 0.710440 0.519703 0.080417 0.113 Uiso 1 1 calc R U . . .
H28C H 0.798899 0.478794 0.115817 0.113 Uiso 1 1 calc R U . . .
C29 C 0.2826(2) 0.6566(3) 0.40427(11) 0.0667(9) Uani 1 1 d . . . . .
H29A H 0.255826 0.689945 0.377126 0.100 Uiso 1 1 calc R U . . .
H29B H 0.239276 0.682522 0.427698 0.100 Uiso 1 1 calc R U . . .
H29C H 0.277619 0.575718 0.402139 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3981(2) 0.6898(2) 0.41325(9) 0.0518(7) Uani 1 1 d . . . . .
C31 C 0.4224(2) 0.7465(3) 0.45167(9) 0.0586(7) Uani 1 1 d . . . . .
H31 H 0.362199 0.767740 0.467304 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5215(2) 0.7762(2) 0.47035(8) 0.0474(6) Uani 1 1 d . . . . .
C33 C 0.5222(2) 0.8281(3) 0.51471(8) 0.0613(8) Uani 1 1 d . . . . .
H33A H 0.559452 0.778946 0.535525 0.092 Uiso 1 1 calc R U . . .
H33B H 0.448200 0.839349 0.522994 0.092 Uiso 1 1 calc R U . . .
H33C H 0.559204 0.899683 0.514282 0.092 Uiso 1 1 calc R U . . .
C34 C 0.43746(18) 0.6044(2) 0.34686(8) 0.0436(6) Uani 1 1 d . . . . .
C35 C 0.41053(18) 0.6634(2) 0.30900(9) 0.0472(6) Uani 1 1 d . . . . .
C36 C 0.3820(2) 0.6052(3) 0.27156(9) 0.0576(7) Uani 1 1 d . . . . .
H36 H 0.362014 0.644700 0.246039 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3825(2) 0.4918(3) 0.27099(11) 0.0678(9) Uani 1 1 d . . . . .
H37 H 0.363457 0.453136 0.245163 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4104(3) 0.4343(3) 0.30767(12) 0.0709(9) Uani 1 1 d . . . . .
H38 H 0.410427 0.355647 0.306833 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4392(2) 0.4883(2) 0.34672(10) 0.0574(7) Uani 1 1 d . . . . .
C40 C 0.4156(2) 0.7873(2) 0.30832(11) 0.0585(7) Uani 1 1 d . . . . .
H40A H 0.388365 0.814410 0.280218 0.088 Uiso 1 1 calc R U . . .
H40B H 0.490164 0.811219 0.313455 0.088 Uiso 1 1 calc R U . . .
H40C H 0.371773 0.817268 0.330855 0.088 Uiso 1 1 calc R U . . .
C41 C 0.4728(3) 0.4254(3) 0.38689(12) 0.0839(11) Uani 1 1 d . . . . .
H41A H 0.546692 0.445216 0.395794 0.126 Uiso 1 1 calc R U . . .
H41B H 0.468490 0.345690 0.381167 0.126 Uiso 1 1 calc R U . . .
H41C H 0.425090 0.444515 0.409857 0.126 Uiso 1 1 calc R U . . .
C42 C 0.7149(3) 0.7956(4) 0.47550(10) 0.0460(12) Uani 0.695(5) 1 d D . P A 1
C43 C 0.7602(3) 0.9012(4) 0.46924(12) 0.0421(9) Uani 0.695(5) 1 d D . P A 1
C44 C 0.8552(3) 0.9329(4) 0.49105(12) 0.0624(13) Uani 0.695(5) 1 d D . P A 1
H44 H 0.883051 1.005226 0.487193 0.075 Uiso 0.695(5) 1 calc R U P A 1
C45 C 0.9087(4) 0.8597(5) 0.51810(13) 0.085(2) Uani 0.695(5) 1 d D . P A 1
H45 H 0.973748 0.881424 0.532822 0.101 Uiso 0.695(5) 1 calc R U P A 1
C46 C 0.8686(5) 0.7553(6) 0.5240(2) 0.086(3) Uani 0.695(5) 1 d D . P A 1
H46 H 0.907141 0.704518 0.542184 0.103 Uiso 0.695(5) 1 calc R U P A 1
C47 C 0.7716(3) 0.7228(4) 0.50348(12) 0.0652(15) Uani 0.695(5) 1 d D . P A 1
C48 C 0.7052(4) 0.9801(3) 0.43728(15) 0.0541(11) Uani 0.695(5) 1 d D . P A 1
H48A H 0.744944 1.050101 0.437011 0.081 Uiso 0.695(5) 1 calc R U P A 1
H48B H 0.631789 0.994177 0.445667 0.081 Uiso 0.695(5) 1 calc R U P A 1
H48C H 0.703384 0.946990 0.408515 0.081 Uiso 0.695(5) 1 calc R U P A 1
C49 C 0.7262(5) 0.6071(5) 0.5088(2) 0.101(2) Uani 0.695(5) 1 d D U P A 1
H49A H 0.654993 0.612196 0.520561 0.151 Uiso 0.695(5) 1 calc R U P A 1
H49B H 0.773860 0.564420 0.528504 0.151 Uiso 0.695(5) 1 calc R U P A 1
H49C H 0.720565 0.570108 0.480767 0.151 Uiso 0.695(5) 1 calc R U P A 1
C42A C 0.7036(7) 0.7532(7) 0.4798(3) 0.039(3) Uiso 0.305(5) 1 d D . P A 2
C43A C 0.7648(7) 0.8461(8) 0.4787(3) 0.041(2) Uiso 0.305(5) 1 d D . P A 2
C44A C 0.8562(6) 0.8474(6) 0.5050(2) 0.0355(19) Uiso 0.305(5) 1 d D . P A 2
H44A H 0.902926 0.909467 0.504908 0.043 Uiso 0.305(5) 1 calc R U P A 2
C45A C 0.8802(11) 0.7588(7) 0.5317(4) 0.042(3) Uiso 0.305(5) 1 d D . P A 2
H45A H 0.940656 0.761801 0.551383 0.050 Uiso 0.305(5) 1 calc R U P A 2
C46A C 0.8153(5) 0.6646(6) 0.5297(2) 0.0373(19) Uiso 0.305(5) 1 d D . P A 2
H46A H 0.835338 0.601836 0.546604 0.045 Uiso 0.305(5) 1 calc R U P A 2
C47A C 0.7231(5) 0.6604(5) 0.5038(2) 0.0257(17) Uiso 0.305(5) 1 d D . P A 2
C48A C 0.7376(8) 0.9451(8) 0.4509(3) 0.038(2) Uiso 0.305(5) 1 d D . P A 2
H48D H 0.739149 0.924002 0.420525 0.057 Uiso 0.305(5) 1 calc R U P A 2
H48E H 0.790131 1.004031 0.457041 0.057 Uiso 0.305(5) 1 calc R U P A 2
H48F H 0.665784 0.971852 0.456980 0.057 Uiso 0.305(5) 1 calc R U P A 2
C49A C 0.6481(6) 0.5620(6) 0.5015(2) 0.0386(19) Uiso 0.305(5) 1 d D . P A 2
H49D H 0.577144 0.584686 0.510407 0.058 Uiso 0.305(5) 1 calc R U P A 2
H49E H 0.676381 0.503373 0.520582 0.058 Uiso 0.305(5) 1 calc R U P A 2
H49F H 0.642009 0.534216 0.471859 0.058 Uiso 0.305(5) 1 calc R U P A 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'
N N 0.0311 0.0180 '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'
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 89.12(7) . . ?
N2 Mg1 N3 101.06(7) . . ?
N1 Mg1 N3 100.83(7) . . ?
N2 Mg1 Mg2 126.73(6) . . ?
N1 Mg1 Mg2 118.38(5) . . ?
N3 Mg1 Mg2 115.31(5) . . ?
C2 N1 C6 118.76(18) . . ?
C2 N1 Mg1 124.70(15) . . ?
C6 N1 Mg1 116.04(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 Mg2 N5 89.17(8) . . ?
N6 Mg2 Mg1 138.11(7) . . ?
N5 Mg2 Mg1 132.33(7) . . ?
C4 N2 C14 117.67(18) . . ?
C4 N2 Mg1 123.30(15) . . ?
C14 N2 Mg1 119.02(13) . . ?
N1 C2 C3 123.3(2) . . ?
N1 C2 C1 120.0(2) . . ?
C3 C2 C1 116.7(2) . . ?
C22 N3 C26 115.05(19) . . ?
C22 N3 Mg1 121.88(14) . . ?
C26 N3 Mg1 122.93(15) . . ?
C4 C3 C2 128.61(19) . . ?
C4 C3 H3 115.7 . . ?
C2 C3 H3 115.7 . . ?
C24 N4 C28 121.7(2) . . ?
C24 N4 C27 120.9(2) . . ?
C28 N4 C27 117.0(2) . . ?
N2 C4 C3 123.96(19) . . ?
N2 C4 C5 119.12(19) . . ?
C3 C4 C5 116.88(19) . . ?
C30 N5 C34 118.8(2) . . ?
C30 N5 Mg2 126.90(19) . . ?
C34 N5 Mg2 114.32(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 N6 C42A 115.1(5) . . ?
C32 N6 C42 118.0(2) . . ?
C32 N6 Mg2 126.75(18) . . ?
C42A N6 Mg2 115.2(5) . . ?
C42 N6 Mg2 115.13(17) . . ?
C11 C6 C7 121.2(2) . . ?
C11 C6 N1 120.5(2) . . ?
C7 C6 N1 118.0(2) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C12 120.9(3) . . ?
C6 C7 C12 120.4(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 118.0(3) . . ?
C6 C11 C13 121.1(2) . . ?
C10 C11 C13 120.9(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.7(2) . . ?
C15 C14 N2 120.1(2) . . ?
C19 C14 N2 119.1(2) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 C20 120.3(2) . . ?
C16 C15 C20 121.2(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.8(3) . . ?
C18 C19 C21 120.5(3) . . ?
C14 C19 C21 120.8(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 124.7(2) . . ?
N3 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N4 C24 C25 122.3(2) . . ?
N4 C24 C23 122.3(2) . . ?
C25 C24 C23 115.4(2) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N3 C26 C25 124.6(2) . . ?
N3 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 123.4(2) . . ?
N5 C30 C29 119.6(2) . . ?
C31 C30 C29 117.0(2) . . ?
C32 C31 C30 129.5(2) . . ?
C32 C31 H31 115.2 . . ?
C30 C31 H31 115.2 . . ?
N6 C32 C31 123.7(2) . . ?
N6 C32 C33 119.4(2) . . ?
C31 C32 C33 117.0(2) . . ?
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 . . ?
C39 C34 C35 120.5(3) . . ?
C39 C34 N5 119.8(3) . . ?
C35 C34 N5 119.5(2) . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 C40 120.1(3) . . ?
C34 C35 C40 120.7(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C38 117.4(3) . . ?
C34 C39 C41 120.3(3) . . ?
C38 C39 C41 122.2(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 117.2(4) . . ?
C47 C42 N6 121.0(4) . . ?
C43 C42 N6 121.7(3) . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 C48 119.7(4) . . ?
C42 C43 C48 119.1(3) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 120.5(5) . . ?
C46 C47 C49 121.9(4) . . ?
C42 C47 C49 117.6(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 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 . . ?
C43A C42A C47A 127.3(7) . . ?
C43A C42A N6 111.8(6) . . ?
C47A C42A N6 120.8(6) . . ?
C42A C43A C44A 116.5(8) . . ?
C42A C43A C48A 123.9(7) . . ?
C44A C43A C48A 119.5(8) . . ?
C43A C44A C45A 120.1(9) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A C46A 119.7(10) . . ?
C44A C45A H45A 120.1 . . ?
C46A C45A H45A 120.1 . . ?
C47A C46A C45A 121.7(8) . . ?
C47A C46A H46A 119.2 . . ?
C45A C46A H46A 119.2 . . ?
C42A C47A C46A 114.5(6) . . ?
C42A C47A C49A 121.7(6) . . ?
C46A C47A C49A 123.8(6) . . ?
C43A C48A H48D 109.5 . . ?
C43A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C43A 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 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 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 2.0815(19) . ?
Mg1 N1 2.0843(19) . ?
Mg1 N3 2.167(2) . ?
Mg1 Mg2 2.8925(9) . ?
N1 C2 1.328(3) . ?
N1 C6 1.432(3) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mg2 N6 2.074(2) . ?
Mg2 N5 2.076(2) . ?
N2 C4 1.336(3) . ?
N2 C14 1.428(3) . ?
C2 C3 1.404(3) . ?
N3 C22 1.343(3) . ?
N3 C26 1.354(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
N4 C24 1.357(3) . ?
N4 C28 1.449(3) . ?
N4 C27 1.459(3) . ?
C4 C5 1.511(3) . ?
N5 C30 1.332(3) . ?
N5 C34 1.436(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C32 1.334(3) . ?
N6 C42A 1.385(7) . ?
N6 C42 1.491(5) . ?
C6 C11 1.393(4) . ?
C6 C7 1.410(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.496(4) . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.506(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.399(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.404(4) . ?
C15 C20 1.498(4) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.500(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.365(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C25 C26 1.363(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.398(4) . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.516(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.402(4) . ?
C34 C35 1.404(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.497(4) . ?
C36 C37 1.368(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.410(4) . ?
C38 H38 0.9500 . ?
C39 C41 1.505(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.405(4) . ?
C42 C43 1.412(6) . ?
C43 C44 1.392(4) . ?
C43 C48 1.517(5) . ?
C44 C45 1.371(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(6) . ?
C46 H46 0.9500 . ?
C47 C49 1.519(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C42A C43A 1.358(7) . ?
C42A C47A 1.362(7) . ?
C43A C44A 1.373(7) . ?
C43A C48A 1.505(7) . ?
C44A C45A 1.378(7) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(7) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.373(6) . ?
C46A H46A 0.9500 . ?
C47A C49A 1.513(7) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
