#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:17:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180006 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030040.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_7030040
loop_
_publ_author_name
'Whitehorne, Todd J. J.'
'Vabre, Boris'
'Schaper, Frank'
_publ_section_title
;
 Lactide polymerization catalyzed by Mg and Zn diketiminate complexes with
 flexible ligand frameworks.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6339
_journal_page_last               6352
_journal_paper_doi               10.1039/c3dt53278j
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C70 H56 Cl2 Mg N4'
_chemical_formula_sum            'C70 H56 Cl2 Mg N4'
_chemical_formula_weight         1048.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                104.305(2)
_cell_angle_beta                 109.464(2)
_cell_angle_gamma                100.227(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5041(8)
_cell_length_b                   14.3017(8)
_cell_length_c                   18.1609(10)
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    100
_cell_measurement_theta_max      57.84
_cell_measurement_theta_min      2.73
_cell_volume                     2844.6(3)
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.756
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.756
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52174
_diffrn_reflns_point_group_measured_fraction_full 0.756
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         57.935
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0858P)²+1.2713P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7001
_reflns_number_total             7765
_cod_data_source_file            c3dt53278j2.cif
_cod_data_source_block           TODD24
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030040
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
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
Mg1 Mg 0.16523(6) 0.16685(5) 0.35131(4) 0.03446(19) Uani 1 1 d . .
N1 N 0.34461(16) 0.24034(13) 0.41574(11) 0.0386(4) Uani 1 1 d . .
N2 N 0.13257(16) 0.30278(13) 0.39190(11) 0.0378(4) Uani 1 1 d . .
N3 N 0.07007(15) 0.10483(12) 0.22490(10) 0.0341(4) Uani 1 1 d . .
N4 N 0.08396(16) 0.03306(12) 0.36016(10) 0.0357(4) Uani 1 1 d . .
Cl1 Cl 0.39769(6) 0.49202(4) 0.59448(4) 0.0574(2) Uani 1 1 d . .
Cl2 Cl 0.01117(6) -0.19085(4) 0.15372(4) 0.0542(2) Uani 1 1 d . .
C1 C 0.5224(2) 0.36015(19) 0.53332(16) 0.0536(6) Uani 1 1 d . .
H1A H 0.5627 0.3263 0.5034 0.080 Uiso 1 1 calc R U
H1B H 0.5364 0.3445 0.5836 0.080 Uiso 1 1 calc R U
H1C H 0.5516 0.4315 0.5463 0.080 Uiso 1 1 calc R U
C2 C 0.3908(2) 0.32563(16) 0.48067(13) 0.0406(5) Uani 1 1 d . .
C3 C 0.3220(2) 0.38687(16) 0.50239(13) 0.0404(5) Uani 1 1 d . .
C4 C 0.2017(2) 0.37998(15) 0.45971(13) 0.0384(5) Uani 1 1 d . .
C5 C 0.1566(2) 0.46678(17) 0.49024(15) 0.0468(6) Uani 1 1 d . .
H5A H 0.1959 0.5258 0.4830 0.070 Uiso 1 1 calc R U
H5B H 0.1724 0.4795 0.5478 0.070 Uiso 1 1 calc R U
H5C H 0.0729 0.4502 0.4593 0.070 Uiso 1 1 calc R U
C6 C 0.0118(2) 0.30507(17) 0.34790(14) 0.0412(5) Uani 1 1 d . .
H6A H -0.0227 0.3193 0.3885 0.049 Uiso 1 1 calc R U
H6B H -0.0323 0.2374 0.3102 0.049 Uiso 1 1 calc R U
C7 C -0.0124(2) 0.37684(16) 0.29810(13) 0.0380(5) Uani 1 1 d . .
C8 C -0.1316(2) 0.38103(16) 0.26916(14) 0.0423(6) Uani 1 1 d . .
C9 C -0.2218(2) 0.32252(19) 0.28492(16) 0.0501(6) Uani 1 1 d . .
H9 H -0.2021 0.2812 0.3166 0.060 Uiso 1 1 calc R U
C10 C -0.3360(2) 0.3261(2) 0.25440(18) 0.0598(7) Uani 1 1 d . .
H10 H -0.3923 0.2879 0.2663 0.072 Uiso 1 1 calc R U
C11 C -0.3703(3) 0.3862(2) 0.20549(19) 0.0647(8) Uani 1 1 d . .
H11 H -0.4488 0.3871 0.1848 0.078 Uiso 1 1 calc R U
C12 C -0.2894(2) 0.4425(2) 0.18855(17) 0.0574(7) Uani 1 1 d . .
H12 H -0.3126 0.4821 0.1560 0.069 Uiso 1 1 calc R U
C13 C -0.1676(2) 0.44261(17) 0.21984(14) 0.0450(6) Uani 1 1 d . .
C14 C -0.0846(2) 0.50044(17) 0.20214(14) 0.0469(6) Uani 1 1 d . .
H14 H -0.1074 0.5427 0.1721 0.056 Uiso 1 1 calc R U
C15 C 0.0323(2) 0.49691(16) 0.22829(13) 0.0410(5) Uani 1 1 d . .
C16 C 0.1138(2) 0.55351(17) 0.20524(15) 0.0486(6) Uani 1 1 d . .
H16 H 0.0898 0.5969 0.1768 0.058 Uiso 1 1 calc R U
C17 C 0.2247(2) 0.54580(18) 0.22362(15) 0.0491(6) Uani 1 1 d . .
H17 H 0.2757 0.5820 0.2065 0.059 Uiso 1 1 calc R U
C18 C 0.2631(2) 0.48253(17) 0.26895(14) 0.0455(6) Uani 1 1 d . .
H18 H 0.3396 0.4770 0.2812 0.055 Uiso 1 1 calc R U
C19 C 0.1904(2) 0.42950(16) 0.29509(13) 0.0405(5) Uani 1 1 d . .
H19 H 0.2191 0.3897 0.3261 0.049 Uiso 1 1 calc R U
C20 C 0.0696(2) 0.43329(16) 0.27598(13) 0.0387(5) Uani 1 1 d . .
C26 C 0.4318(2) 0.19309(17) 0.39606(15) 0.0459(6) Uani 1 1 d . .
H26A H 0.4753 0.1743 0.4426 0.055 Uiso 1 1 calc R U
H26B H 0.4878 0.2419 0.3882 0.055 Uiso 1 1 calc R U
C27 C 0.3756(2) 0.10056(17) 0.31917(14) 0.0433(6) Uani 1 1 d . .
C28 C 0.35029(19) 0.11167(18) 0.24133(15) 0.0452(6) Uani 1 1 d . .
C29 C 0.3598(2) 0.2073(2) 0.22929(16) 0.0513(6) Uani 1 1 d . .
H29 H 0.3835 0.2652 0.2747 0.062 Uiso 1 1 calc R U
C30 C 0.3349(2) 0.2153(2) 0.15288(18) 0.0579(7) Uani 1 1 d . .
H30 H 0.3404 0.2783 0.1465 0.069 Uiso 1 1 calc R U
C31 C 0.3003(2) 0.1287(2) 0.08240(17) 0.0602(7) Uani 1 1 d . .
H31 H 0.2858 0.1353 0.0306 0.072 Uiso 1 1 calc R U
C32 C 0.2885(2) 0.0362(2) 0.09084(16) 0.0538(7) Uani 1 1 d . .
H32 H 0.2650 -0.0202 0.0443 0.065 Uiso 1 1 calc R U
C33 C 0.3113(2) 0.02383(19) 0.16920(14) 0.0455(6) Uani 1 1 d . .
C34 C 0.2952(2) -0.07082(18) 0.17805(15) 0.0479(6) Uani 1 1 d . .
H34 H 0.2719 -0.1273 0.1316 0.057 Uiso 1 1 calc R U
C35 C 0.3128(2) -0.08379(18) 0.25379(15) 0.0464(6) Uani 1 1 d . .
C36 C 0.2877(2) -0.18040(19) 0.26243(16) 0.0540(7) Uani 1 1 d . .
H36 H 0.2627 -0.2372 0.2160 0.065 Uiso 1 1 calc R U
C37 C 0.2989(2) -0.1925(2) 0.33557(17) 0.0585(7) Uani 1 1 d . .
H37 H 0.2794 -0.2567 0.3390 0.070 Uiso 1 1 calc R U
C38 C 0.3409(2) -0.1062(2) 0.40766(17) 0.0571(7) Uani 1 1 d . .
H38 H 0.3495 -0.1144 0.4584 0.068 Uiso 1 1 calc R U
C39 C 0.3685(2) -0.01271(19) 0.40321(15) 0.0507(6) Uani 1 1 d . .
H39 H 0.3977 0.0424 0.4515 0.061 Uiso 1 1 calc R U
C40 C 0.3542(2) 0.00415(18) 0.32694(14) 0.0439(6) Uani 1 1 d . .
C41 C -0.0026(2) -0.02649(17) 0.08829(13) 0.0422(5) Uani 1 1 d . .
H41A H 0.0266 0.0282 0.0718 0.063 Uiso 1 1 calc R U
H41B H -0.0876 -0.0467 0.0643 0.063 Uiso 1 1 calc R U
H41C H 0.0255 -0.0823 0.0696 0.063 Uiso 1 1 calc R U
C42 C 0.04075(18) 0.00708(16) 0.18157(13) 0.0353(5) Uani 1 1 d . .
C43 C 0.04149(19) -0.06649(15) 0.22048(13) 0.0368(5) Uani 1 1 d . .
C44 C 0.05066(19) -0.05690(16) 0.30171(13) 0.0379(5) Uani 1 1 d . .
C45 C 0.0176(2) -0.15078(16) 0.32273(15) 0.0484(6) Uani 1 1 d . .
H45A H 0.0772 -0.1464 0.3741 0.073 Uiso 1 1 calc R U
H45B H 0.0116 -0.2086 0.2796 0.073 Uiso 1 1 calc R U
H45C H -0.0572 -0.1570 0.3278 0.073 Uiso 1 1 calc R U
C46 C 0.0703(2) 0.02970(16) 0.43732(14) 0.0436(6) Uani 1 1 d . .
H46A H 0.1238 -0.0046 0.4639 0.052 Uiso 1 1 calc R U
H46B H -0.0098 -0.0091 0.4236 0.052 Uiso 1 1 calc R U
C47 C 0.0949(2) 0.13269(16) 0.49725(13) 0.0417(6) Uani 1 1 d . .
C48 C 0.0035(2) 0.17889(17) 0.49143(14) 0.0435(6) Uani 1 1 d . .
C49 C -0.1138(2) 0.13328(18) 0.42888(15) 0.0508(6) Uani 1 1 d . .
H49 H -0.1295 0.0734 0.3872 0.061 Uiso 1 1 calc R U
C50 C -0.2023(3) 0.1758(2) 0.42926(18) 0.0609(7) Uani 1 1 d . .
H50 H -0.2783 0.1437 0.3889 0.073 Uiso 1 1 calc R U
C51 C -0.1805(3) 0.2686(2) 0.49038(19) 0.0623(7) Uani 1 1 d . .
H51 H -0.2421 0.2968 0.4901 0.075 Uiso 1 1 calc R U
C52 C -0.0704(3) 0.31606(19) 0.54892(17) 0.0564(7) Uani 1 1 d . .
H52 H -0.0567 0.3777 0.5879 0.068 Uiso 1 1 calc R U
C53 C 0.0250(2) 0.27382(17) 0.55223(15) 0.0456(6) Uani 1 1 d . .
C54 C 0.1375(2) 0.31974(17) 0.61502(15) 0.0489(6) Uani 1 1 d . .
H54 H 0.1522 0.3824 0.6530 0.059 Uiso 1 1 calc R U
C55 C 0.2279(2) 0.27459(18) 0.62236(15) 0.0492(6) Uani 1 1 d . .
C56 C 0.3416(3) 0.3189(2) 0.68906(17) 0.0626(7) Uani 1 1 d . .
H56 H 0.3571 0.3818 0.7270 0.075 Uiso 1 1 calc R U
C57 C 0.4267(3) 0.2715(3) 0.6982(2) 0.0760(9) Uani 1 1 d . .
H57 H 0.4997 0.3016 0.7424 0.091 Uiso 1 1 calc R U
C58 C 0.4059(3) 0.1769(2) 0.6410(2) 0.0719(8) Uani 1 1 d . .
H58 H 0.4649 0.1445 0.6480 0.086 Uiso 1 1 calc R U
C59 C 0.3008(3) 0.1328(2) 0.57621(17) 0.0568(7) Uani 1 1 d . .
H59 H 0.2894 0.0705 0.5389 0.068 Uiso 1 1 calc R U
C60 C 0.2069(2) 0.17851(17) 0.56299(14) 0.0449(6) Uani 1 1 d . .
C66 C 0.04721(19) 0.17366(16) 0.17783(13) 0.0367(5) Uani 1 1 d . .
H66A H 0.0795 0.1584 0.1360 0.044 Uiso 1 1 calc R U
H66B H 0.0930 0.2411 0.2153 0.044 Uiso 1 1 calc R U
C67 C -0.08020(19) 0.17730(16) 0.13384(13) 0.0375(5) Uani 1 1 d . .
C68 C -0.18267(19) 0.12817(16) 0.14229(13) 0.0400(5) Uani 1 1 d . .
C69 C -0.1841(2) 0.06699(18) 0.19351(15) 0.0459(6) Uani 1 1 d . .
H69 H -0.1133 0.0582 0.2250 0.055 Uiso 1 1 calc R U
C70 C -0.2867(2) 0.0210(2) 0.19764(17) 0.0550(7) Uani 1 1 d . .
H70 H -0.2840 -0.0189 0.2313 0.066 Uiso 1 1 calc R U
C71 C -0.3960(2) 0.0327(2) 0.15199(19) 0.0647(8) Uani 1 1 d . .
H71 H -0.4650 0.0003 0.1550 0.078 Uiso 1 1 calc R U
C72 C -0.3997(2) 0.0912(2) 0.10394(18) 0.0616(8) Uani 1 1 d . .
H72 H -0.4721 0.0989 0.0739 0.074 Uiso 1 1 calc R U
C73 C -0.2952(2) 0.14203(18) 0.09779(15) 0.0487(6) Uani 1 1 d . .
C74 C -0.3019(2) 0.2043(2) 0.05048(15) 0.0540(7) Uani 1 1 d . .
H74 H -0.3750 0.2127 0.0229 0.065 Uiso 1 1 calc R U
C75 C -0.2030(2) 0.25461(18) 0.04268(14) 0.0507(6) Uani 1 1 d . .
C76 C -0.2107(3) 0.3212(2) -0.00463(16) 0.0611(8) Uani 1 1 d . .
H76 H -0.2834 0.3318 -0.0298 0.073 Uiso 1 1 calc R U
C77 C -0.1164(3) 0.3685(2) -0.01365(16) 0.0642(8) Uani 1 1 d . .
H77 H -0.1237 0.4117 -0.0447 0.077 Uiso 1 1 calc R U
C78 C -0.0047(3) 0.35304(18) 0.02412(15) 0.0563(7) Uani 1 1 d . .
H78 H 0.0605 0.3849 0.0165 0.068 Uiso 1 1 calc R U
C79 C 0.0077(2) 0.29193(16) 0.07135(14) 0.0457(6) Uani 1 1 d . .
H79 H 0.0820 0.2839 0.0965 0.055 Uiso 1 1 calc R U
C80 C -0.0907(2) 0.23960(16) 0.08333(13) 0.0412(5) Uani 1 1 d . .
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'
Cl Cl 0.3639 0.7018 '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_publ_flag
N2 MG1 N3 108.30(8) y
N2 MG1 N4 124.64(8) y
N3 MG1 N4 87.20(7) y
N2 MG1 N1 88.04(7) y
N3 MG1 N1 128.65(7) y
N4 MG1 N1 123.34(8) y
C2 N1 C26 115.06(18) y
C2 N1 MG1 125.07(15) y
C26 N1 MG1 119.60(13) y
C4 N2 C6 117.73(18) y
C4 N2 MG1 126.87(16) y
C6 N2 MG1 114.51(13) y
C42 N3 C66 117.04(17) y
C42 N3 MG1 124.64(14) y
C66 N3 MG1 117.75(13) y
C44 N4 C46 114.78(17) y
C44 N4 MG1 124.02(14) y
C46 N4 MG1 120.90(13) y
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 ?
N1 C2 C3 122.7(2) y
N1 C2 C1 119.9(2) y
C3 C2 C1 117.4(2) y
C2 C3 C4 129.65(19) y
C2 C3 CL1 115.89(17) y
C4 C3 CL1 114.39(16) y
N2 C4 C3 121.1(2) y
N2 C4 C5 120.8(2) y
C3 C4 C5 117.9(2) y
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 ?
N2 C6 C7 121.24(18) y
N2 C6 H6A 107.0 ?
C7 C6 H6A 107.0 ?
N2 C6 H6B 107.0 ?
C7 C6 H6B 107.0 ?
H6A C6 H6B 106.8 ?
C20 C7 C8 118.9(2) y
C20 C7 C6 126.4(2) y
C8 C7 C6 114.58(19) y
C7 C8 C13 120.6(2) y
C7 C8 C9 122.7(2) y
C13 C8 C9 116.6(2) y
C10 C9 C8 121.3(3) y
C10 C9 H9 119.3 ?
C8 C9 H9 119.3 ?
C9 C10 C11 121.5(3) y
C9 C10 H10 119.3 ?
C11 C10 H10 119.3 ?
C12 C11 C10 119.7(3) y
C12 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C11 C12 C13 121.2(3) y
C11 C12 H12 119.4 ?
C13 C12 H12 119.4 ?
C14 C13 C8 119.3(2) y
C14 C13 C12 121.1(2) y
C8 C13 C12 119.6(2) y
C13 C14 C15 121.6(2) y
C13 C14 H14 119.2 ?
C15 C14 H14 119.2 ?
C14 C15 C16 120.0(2) y
C14 C15 C20 120.0(2) y
C16 C15 C20 120.0(2) y
C17 C16 C15 121.7(2) y
C17 C16 H16 119.2 ?
C15 C16 H16 119.2 ?
C16 C17 C18 119.5(2) y
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C19 C18 C17 121.3(2) y
C19 C18 H18 119.4 ?
C17 C18 H18 119.4 ?
C18 C19 C20 121.7(2) y
C18 C19 H19 119.1 ?
C20 C19 H19 119.1 ?
C7 C20 C15 119.5(2) y
C7 C20 C19 124.8(2) y
C15 C20 C19 115.7(2) y
N1 C26 C27 112.98(18) y
N1 C26 H26A 109.0 ?
C27 C26 H26A 109.0 ?
N1 C26 H26B 109.0 ?
C27 C26 H26B 109.0 ?
H26A C26 H26B 107.8 ?
C28 C27 C40 120.6(2) y
C28 C27 C26 119.6(2) y
C40 C27 C26 119.8(2) y
C27 C28 C29 122.8(2) y
C27 C28 C33 119.6(2) y
C29 C28 C33 117.6(2) y
C30 C29 C28 121.2(2) y
C30 C29 H29 119.4 ?
C28 C29 H29 119.4 ?
C29 C30 C31 120.9(3) y
C29 C30 H30 119.6 ?
C31 C30 H30 119.6 ?
C32 C31 C30 119.9(3) y
C32 C31 H31 120.1 ?
C30 C31 H31 120.1 ?
C31 C32 C33 121.3(2) y
C31 C32 H32 119.3 ?
C33 C32 H32 119.3 ?
C34 C33 C32 121.8(2) y
C34 C33 C28 119.2(2) y
C32 C33 C28 119.1(2) y
C35 C34 C33 122.1(2) y
C35 C34 H34 118.9 ?
C33 C34 H34 118.9 ?
C34 C35 C36 122.5(2) y
C34 C35 C40 119.1(2) y
C36 C35 C40 118.4(2) y
C37 C36 C35 122.2(2) y
C37 C36 H36 118.9 ?
C35 C36 H36 118.9 ?
C36 C37 C38 119.5(3) y
C36 C37 H37 120.3 ?
C38 C37 H37 120.3 ?
C39 C38 C37 120.7(3) y
C39 C38 H38 119.7 ?
C37 C38 H38 119.7 ?
C38 C39 C40 122.0(2) y
C38 C39 H39 119.0 ?
C40 C39 H39 119.0 ?
C27 C40 C39 123.6(2) y
C27 C40 C35 119.2(2) y
C39 C40 C35 117.2(2) y
C42 C41 H41A 109.5 ?
C42 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C42 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
N3 C42 C43 121.19(19) y
N3 C42 C41 119.93(19) y
C43 C42 C41 118.73(19) y
C42 C43 C44 129.05(19) y
C42 C43 CL2 114.38(15) y
C44 C43 CL2 116.21(16) y
N4 C44 C43 122.07(19) y
N4 C44 C45 118.85(19) y
C43 C44 C45 119.04(19) y
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 ?
N4 C46 C47 112.99(17) y
N4 C46 H46A 109.0 ?
C47 C46 H46A 109.0 ?
N4 C46 H46B 109.0 ?
C47 C46 H46B 109.0 ?
H46A C46 H46B 107.8 ?
C48 C47 C60 120.3(2) y
C48 C47 C46 119.9(2) y
C60 C47 C46 119.7(2) y
C47 C48 C49 122.8(2) y
C47 C48 C53 119.8(2) y
C49 C48 C53 117.4(2) y
C50 C49 C48 121.2(2) y
C50 C49 H49 119.4 ?
C48 C49 H49 119.4 ?
C49 C50 C51 120.8(3) y
C49 C50 H50 119.6 ?
C51 C50 H50 119.6 ?
C52 C51 C50 120.1(3) y
C52 C51 H51 120.0 ?
C50 C51 H51 120.0 ?
C51 C52 C53 121.4(2) y
C51 C52 H52 119.3 ?
C53 C52 H52 119.3 ?
C54 C53 C52 121.7(2) y
C54 C53 C48 119.2(2) y
C52 C53 C48 119.1(2) y
C55 C54 C53 121.8(2) y
C55 C54 H54 119.1 ?
C53 C54 H54 119.1 ?
C54 C55 C56 122.0(2) y
C54 C55 C60 119.6(2) y
C56 C55 C60 118.4(2) y
C57 C56 C55 121.5(3) y
C57 C56 H56 119.3 ?
C55 C56 H56 119.3 ?
C56 C57 C58 120.3(3) y
C56 C57 H57 119.8 ?
C58 C57 H57 119.8 ?
C59 C58 C57 120.5(3) y
C59 C58 H58 119.8 ?
C57 C58 H58 119.8 ?
C58 C59 C60 122.1(3) y
C58 C59 H59 118.9 ?
C60 C59 H59 118.9 ?
C47 C60 C59 123.3(2) y
C47 C60 C55 119.4(2) y
C59 C60 C55 117.2(2) y
N3 C66 C67 120.56(17) y
N3 C66 H66A 107.2 ?
C67 C66 H66A 107.2 ?
N3 C66 H66B 107.2 ?
C67 C66 H66B 107.2 ?
H66A C66 H66B 106.8 ?
C80 C67 C68 119.3(2) y
C80 C67 C66 114.46(19) y
C68 C67 C66 126.16(19) y
C67 C68 C69 125.2(2) y
C67 C68 C73 118.7(2) y
C69 C68 C73 116.0(2) y
C70 C69 C68 121.9(2) y
C70 C69 H69 119.0 ?
C68 C69 H69 119.0 ?
C69 C70 C71 121.3(3) y
C69 C70 H70 119.3 ?
C71 C70 H70 119.3 ?
C72 C71 C70 119.4(3) y
C72 C71 H71 120.3 ?
C70 C71 H71 120.3 ?
C71 C72 C73 121.8(3) y
C71 C72 H72 119.1 ?
C73 C72 H72 119.1 ?
C74 C73 C72 120.1(2) y
C74 C73 C68 120.4(2) y
C72 C73 C68 119.5(2) y
C73 C74 C75 121.9(2) y
C73 C74 H74 119.0 ?
C75 C74 H74 119.0 ?
C74 C75 C76 121.3(3) y
C74 C75 C80 119.2(2) y
C76 C75 C80 119.5(3) y
C77 C76 C75 121.7(3) y
C77 C76 H76 119.2 ?
C75 C76 H76 119.2 ?
C76 C77 C78 120.0(3) y
C76 C77 H77 120.0 ?
C78 C77 H77 120.0 ?
C79 C78 C77 120.5(3) y
C79 C78 H78 119.7 ?
C77 C78 H78 119.7 ?
C78 C79 C80 121.7(3) y
C78 C79 H79 119.2 ?
C80 C79 H79 119.2 ?
C67 C80 C79 123.1(2) y
C67 C80 C75 120.4(2) y
C79 C80 C75 116.5(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N2 2.0650(19) y
Mg1 N3 2.0667(18) y
Mg1 N4 2.0712(18) y
Mg1 N1 2.0762(19) y
N1 C2 1.341(3) y
N1 C26 1.475(3) y
N2 C4 1.328(3) y
N2 C6 1.465(3) y
N3 C42 1.338(3) y
N3 C66 1.461(3) y
N4 C44 1.340(3) y
N4 C46 1.478(3) y
Cl1 C3 1.775(2) y
Cl2 C43 1.779(2) y
C1 C2 1.515(3) y
C1 H1a 0.9600 ?
C1 H1b 0.9600 ?
C1 H1c 0.9600 ?
C2 C3 1.409(3) y
C3 C4 1.416(3) y
C4 C5 1.511(3) y
C5 H5a 0.9600 ?
C5 H5b 0.9600 ?
C5 H5c 0.9600 ?
C6 C7 1.533(3) y
C6 H6a 0.9700 ?
C6 H6b 0.9700 ?
C7 C20 1.416(3) y
C7 C8 1.423(3) y
C8 C13 1.429(3) y
C8 C9 1.433(3) y
C9 C10 1.365(4) y
C9 H9 0.9300 ?
C10 C11 1.402(4) y
C10 H10 0.9300 ?
C11 C12 1.345(4) y
C11 H11 0.9300 ?
C12 C13 1.436(4) y
C12 H12 0.9300 ?
C13 C14 1.384(4) y
C14 C15 1.393(4) y
C14 H14 0.9300 ?
C15 C16 1.424(3) y
C15 C20 1.437(3) y
C16 C17 1.346(4) y
C16 H16 0.9300 ?
C17 C18 1.409(4) y
C17 H17 0.9300 ?
C18 C19 1.359(3) y
C18 H18 0.9300 ?
C19 C20 1.447(3) y
C19 H19 0.9300 ?
C26 C27 1.516(3) y
C26 H26a 0.9700 ?
C26 H26b 0.9700 ?
C27 C28 1.398(3) y
C27 C40 1.408(3) y
C28 C29 1.429(4) y
C28 C33 1.441(3) y
C29 C30 1.356(4) y
C29 H29 0.9300 ?
C30 C31 1.421(4) y
C30 H30 0.9300 ?
C31 C32 1.356(4) y
C31 H31 0.9300 ?
C32 C33 1.418(4) y
C32 H32 0.9300 ?
C33 C34 1.390(4) y
C34 C35 1.383(4) y
C34 H34 0.9300 ?
C35 C36 1.421(4) y
C35 C40 1.449(3) y
C36 C37 1.346(4) y
C36 H36 0.9300 ?
C37 C38 1.423(4) y
C37 H37 0.9300 ?
C38 C39 1.350(4) y
C38 H38 0.9300 ?
C39 C40 1.423(4) y
C39 H39 0.9300 ?
C41 C42 1.512(3) y
C41 H41a 0.9600 ?
C41 H41b 0.9600 ?
C41 H41c 0.9600 ?
C42 C43 1.405(3) y
C43 C44 1.411(3) y
C44 C45 1.510(3) y
C45 H45a 0.9600 ?
C45 H45b 0.9600 ?
C45 H45c 0.9600 ?
C46 C47 1.507(3) y
C46 H46a 0.9700 ?
C46 H46b 0.9700 ?
C47 C48 1.405(3) y
C47 C60 1.410(4) y
C48 C49 1.433(4) y
C48 C53 1.438(3) y
C49 C50 1.355(4) y
C49 H49 0.9300 ?
C50 C51 1.417(4) y
C50 H50 0.9300 ?
C51 C52 1.350(4) y
C51 H51 0.9300 ?
C52 C53 1.420(4) y
C52 H52 0.9300 ?
C53 C54 1.394(4) y
C54 C55 1.383(4) y
C54 H54 0.9300 ?
C55 C56 1.429(4) y
C55 C60 1.439(3) y
C56 C57 1.346(4) y
C56 H56 0.9300 ?
C57 C58 1.406(4) y
C57 H57 0.9300 ?
C58 C59 1.348(4) y
C58 H58 0.9300 ?
C59 C60 1.424(4) y
C59 H59 0.9300 ?
C66 C67 1.543(3) y
C66 H66a 0.9700 ?
C66 H66b 0.9700 ?
C67 C80 1.421(3) y
C67 C68 1.423(3) y
C68 C69 1.428(3) y
C68 C73 1.446(3) y
C69 C70 1.368(3) y
C69 H69 0.9300 ?
C70 C71 1.407(4) y
C70 H70 0.9300 ?
C71 C72 1.347(4) y
C71 H71 0.9300 ?
C72 C73 1.431(4) y
C72 H72 0.9300 ?
C73 C74 1.376(4) y
C74 C75 1.385(4) y
C74 H74 0.9300 ?
C75 C76 1.427(4) y
C75 C80 1.434(4) y
C76 C77 1.333(4) y
C76 H76 0.9300 ?
C77 C78 1.420(4) y
C77 H77 0.9300 ?
C78 C79 1.361(3) y
C78 H78 0.9300 ?
C79 C80 1.433(3) y
C79 H79 0.9300 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 358 93 ' '
