#------------------------------------------------------------------------------
#$Date: 2022-01-27 02:00:13 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709371.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_7709371
loop_
_publ_author_name
'Li, Yafei'
'Pan, Huifen'
'Lu, Yanhua'
'Luo, Yanshu'
'Dang, Yan'
'Wang, Yalan'
'Xia, Shengwang'
'Li, Yahong'
'Xia, Yuanzhi'
_publ_section_title
;
 Lithium and magnesium complexes from the employment of pyridyl-pendanted
 unsymmetrical β-diketiminates: syntheses and utilization as catalysts
 for the hydroboration of carbonyl compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03235F
_journal_year                    2022
_chemical_formula_moiety         'C46 H60 Mg N6, C3 H3'
_chemical_formula_sum            'C49 H63 Mg N6'
_chemical_formula_weight         760.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8797(11)
_cell_length_b                   21.1458(13)
_cell_length_c                   24.3580(15)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.103
_cell_measurement_theta_min      2.350
_cell_volume                     9147.2(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.559
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1350 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.8676. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0597
_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)+(0.0633P)²+11.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6675
_reflns_number_total             10512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03235f2.cif
_cod_data_source_block           t_CCDC1
_cod_database_code               7709371
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C41(H41), C44(H44)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C14(H14), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C32(H32), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
N1 N 0.77202(9) 0.47178(8) 0.67638(6) 0.0256(4) Uani 1 1 d . . . . .
Mg1 Mg 0.74646(3) 0.47845(3) 0.58473(2) 0.02228(16) Uani 1 1 d . . . . .
C1 C 0.68282(12) 0.41489(12) 0.43180(9) 0.0395(5) Uani 1 1 d . . . . .
H1A H 0.6585 0.3797 0.4473 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.6769 0.4114 0.3922 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.6604 0.4536 0.4424 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.76470(11) 0.41465(10) 0.45287(8) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.85840(9) 0.45937(8) 0.58032(6) 0.0243(4) Uani 1 1 d . . . . .
N3 N 0.78399(9) 0.44080(7) 0.50258(6) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.81795(12) 0.38774(11) 0.42315(9) 0.0373(5) Uani 1 1 d . . . . .
H3 H 0.8039 0.3692 0.3889 0.045 Uiso 1 1 calc R . . . .
N4 N 0.68083(9) 0.38413(8) 0.57250(6) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.89229(13) 0.38912(12) 0.44551(9) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.9291 0.3728 0.4254 0.049 Uiso 1 1 calc R . . . .
C5 C 0.91281(12) 0.41423(11) 0.49708(9) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.9630 0.4149 0.5121 0.044 Uiso 1 1 calc R . . . .
N5 N 0.63087(9) 0.48018(8) 0.57366(7) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.85643(10) 0.43882(9) 0.52654(8) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.73947(9) 0.58056(7) 0.56136(6) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.91812(11) 0.46432(10) 0.61875(8) 0.0295(5) Uani 1 1 d . . . . .
C8 C 0.99805(12) 0.46360(14) 0.60438(10) 0.0495(7) Uani 1 1 d . . . . .
H8A H 1.0125 0.4209 0.5972 0.074 Uiso 1 1 calc GR . . . .
H8B H 1.0312 0.4804 0.6347 0.074 Uiso 1 1 calc GR . . . .
H8C H 1.0013 0.4890 0.5721 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.90792(11) 0.47175(10) 0.67366(8) 0.0324(5) Uani 1 1 d . . . . .
H9 H 0.9521 0.4784 0.6971 0.039 Uiso 1 1 calc R . . . .
C10 C 0.84129(11) 0.47105(10) 0.70085(8) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.85953(13) 0.46976(12) 0.76339(8) 0.0421(6) Uani 1 1 d . . . . .
H11A H 0.8886 0.5064 0.7753 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.8879 0.4323 0.7741 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.8136 0.4697 0.7802 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.71121(11) 0.46493(11) 0.71080(8) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.67499(13) 0.51880(12) 0.72871(8) 0.0415(6) Uani 1 1 d . . . . .
C14 C 0.61672(15) 0.51030(17) 0.76143(10) 0.0585(8) Uani 1 1 d . . . . .
H14 H 0.5925 0.5456 0.7738 0.070 Uiso 1 1 calc R . . . .
C15 C 0.59432(15) 0.45127(19) 0.77585(11) 0.0658(9) Uani 1 1 d . . . . .
H15 H 0.5555 0.4468 0.7979 0.079 Uiso 1 1 calc R . . . .
C16 C 0.62896(14) 0.39927(16) 0.75783(10) 0.0560(7) Uani 1 1 d . . . . .
H16 H 0.6133 0.3594 0.7678 0.067 Uiso 1 1 calc R . . . .
C17 C 0.68766(13) 0.40427(12) 0.72463(8) 0.0398(5) Uani 1 1 d . . . . .
C18 C 0.72301(16) 0.34415(12) 0.70679(10) 0.0509(7) Uani 1 1 d . . . . .
H18 H 0.7516 0.3545 0.6760 0.061 Uiso 1 1 calc R . . . .
C19 C 0.77786(18) 0.31592(15) 0.75329(14) 0.0700(8) Uani 1 1 d . . . . .
H19A H 0.8179 0.3454 0.7635 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.7984 0.2773 0.7408 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.7516 0.3074 0.7847 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.6638(2) 0.29421(14) 0.68638(12) 0.0724(9) Uani 1 1 d . . . . .
H20A H 0.6405 0.2783 0.7171 0.109 Uiso 1 1 calc GR . . . .
H20B H 0.6878 0.2600 0.6692 0.109 Uiso 1 1 calc GR . . . .
H20C H 0.6263 0.3130 0.6600 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.69944(16) 0.58530(13) 0.71707(10) 0.0526(7) Uani 1 1 d . . . . .
H21 H 0.7232 0.5845 0.6828 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6343(2) 0.63264(16) 0.70955(12) 0.0824(11) Uani 1 1 d . . . . .
H22A H 0.5930 0.6146 0.6860 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.6507 0.6707 0.6930 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.6184 0.6423 0.7449 0.124 Uiso 1 1 calc GR . . . .
C23 C 0.7576(2) 0.60924(16) 0.76317(14) 0.0861(11) Uani 1 1 d . . . . .
H23A H 0.7390 0.6032 0.7982 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.7667 0.6534 0.7578 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.8037 0.5862 0.7625 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.75875(14) 0.29221(11) 0.56649(10) 0.0459(6) Uani 1 1 d . . . . .
H24A H 0.7879 0.3070 0.5383 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.7529 0.2472 0.5636 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.7842 0.3027 0.6022 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.68270(13) 0.32309(10) 0.55921(9) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.61805(14) 0.29042(11) 0.53911(10) 0.0464(6) Uani 1 1 d . . . . .
H26 H 0.6199 0.2478 0.5300 0.056 Uiso 1 1 calc R . . . .
C27 C 0.55080(15) 0.32316(13) 0.53305(11) 0.0523(7) Uani 1 1 d . . . . .
H27 H 0.5066 0.3020 0.5203 0.063 Uiso 1 1 calc R . . . .
C28 C 0.54794(13) 0.38620(12) 0.54550(10) 0.0430(6) Uani 1 1 d . . . . .
H28 H 0.5024 0.4080 0.5412 0.052 Uiso 1 1 calc R . . . .
C29 C 0.61519(11) 0.41718(10) 0.56487(8) 0.0292(4) Uani 1 1 d . . . . .
C30 C 0.50158(13) 0.51727(13) 0.58691(12) 0.0525(7) Uani 1 1 d . . . . .
H30A H 0.4727 0.5080 0.5521 0.079 Uiso 1 1 calc GR . . . .
H30B H 0.4820 0.5546 0.6025 0.079 Uiso 1 1 calc GR . . . .
H30C H 0.4984 0.4823 0.6117 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.58300(11) 0.52806(11) 0.57804(8) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.60714(11) 0.58944(10) 0.57544(8) 0.0337(5) Uani 1 1 d . . . . .
H32 H 0.5716 0.6197 0.5822 0.040 Uiso 1 1 calc R . . . .
C33 C 0.67803(11) 0.61437(10) 0.56405(8) 0.0292(4) Uani 1 1 d . . . . .
C34 C 0.67656(14) 0.68564(10) 0.55553(10) 0.0434(6) Uani 1 1 d . . . . .
H34A H 0.7238 0.6992 0.5444 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.6684 0.7062 0.5895 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.6366 0.6965 0.5273 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.80156(11) 0.61221(9) 0.53967(8) 0.0276(4) Uani 1 1 d . . . . .
C36 C 0.80151(12) 0.61467(10) 0.48184(9) 0.0315(5) Uani 1 1 d . . . . .
C37 C 0.85968(13) 0.64706(10) 0.46044(10) 0.0398(5) Uani 1 1 d . . . . .
H37 H 0.8600 0.6494 0.4223 0.048 Uiso 1 1 calc R . . . .
C38 C 0.91647(13) 0.67563(11) 0.49448(11) 0.0432(6) Uani 1 1 d . . . . .
H38 H 0.9544 0.6975 0.4795 0.052 Uiso 1 1 calc R . . . .
C39 C 0.91694(12) 0.67170(10) 0.55058(11) 0.0415(6) Uani 1 1 d . . . . .
H39 H 0.9556 0.6911 0.5734 0.050 Uiso 1 1 calc R . . . .
C40 C 0.86089(12) 0.63939(10) 0.57452(9) 0.0331(5) Uani 1 1 d . . . . .
C41 C 0.86510(13) 0.63811(11) 0.63706(10) 0.0423(6) Uani 1 1 d . . . . .
H41 H 0.8335 0.6033 0.6475 0.051 Uiso 1 1 calc R . . . .
C42 C 0.94529(15) 0.62761(14) 0.66525(12) 0.0590(7) Uani 1 1 d . . . . .
H42A H 0.9678 0.5927 0.6481 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.9436 0.6185 0.7037 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.9747 0.6650 0.6616 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.8347(2) 0.69965(16) 0.65865(12) 0.0778(10) Uani 1 1 d . . . . .
H43A H 0.8431 0.7000 0.6983 0.117 Uiso 1 1 calc GR . . . .
H43B H 0.7816 0.7027 0.6469 0.117 Uiso 1 1 calc GR . . . .
H43C H 0.8601 0.7349 0.6443 0.117 Uiso 1 1 calc GR . . . .
C44 C 0.74012(13) 0.58410(11) 0.44210(8) 0.0380(5) Uani 1 1 d . . . . .
H44 H 0.7170 0.5505 0.4621 0.046 Uiso 1 1 calc R . . . .
C45 C 0.77179(16) 0.55405(12) 0.39244(10) 0.0516(7) Uani 1 1 d . . . . .
H45A H 0.7880 0.5867 0.3691 0.077 Uiso 1 1 calc GR . . . .
H45B H 0.7334 0.5291 0.3719 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.8138 0.5275 0.4052 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.67814(17) 0.63097(15) 0.42100(12) 0.0663(8) Uani 1 1 d . . . . .
H46A H 0.6541 0.6466 0.4516 0.099 Uiso 1 1 calc GR . . . .
H46B H 0.6416 0.6101 0.3952 0.099 Uiso 1 1 calc GR . . . .
H46C H 0.6998 0.6657 0.4030 0.099 Uiso 1 1 calc GR . . . .
C47 C 1.0004(3) 0.2835(4) 0.7230(2) 0.174(2) Uani 1 1 d . U . . .
C48 C 0.9629(4) 0.2774(5) 0.6791(4) 0.209(3) Uani 1 1 d . U . . .
C49 C 0.9667(3) 0.2573(4) 0.6272(3) 0.179(3) Uani 1 1 d . U . . .
H49A H 0.9367 0.2844 0.6018 0.269 Uiso 1 1 calc GR . . . .
H49B H 0.9480 0.2148 0.6234 0.269 Uiso 1 1 calc GR . . . .
H49C H 1.0181 0.2584 0.6194 0.269 Uiso 1 1 calc GR . . . .
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'
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
C10 N1 Mg1 121.93(13) . . ?
C10 N1 C12 117.81(16) . . ?
C12 N1 Mg1 120.19(12) . . ?
N1 Mg1 N3 142.56(6) . . ?
N1 Mg1 N4 96.67(6) . . ?
N1 Mg1 N6 108.37(6) . . ?
N2 Mg1 N1 87.26(6) . . ?
N2 Mg1 N3 60.52(6) . . ?
N2 Mg1 N4 107.82(7) . . ?
N2 Mg1 N6 101.69(7) . . ?
N4 Mg1 N3 77.69(6) . . ?
N5 Mg1 N1 102.63(7) . . ?
N5 Mg1 N2 165.33(7) . . ?
N5 Mg1 N3 106.25(6) . . ?
N5 Mg1 N4 60.73(6) . . ?
N5 Mg1 N6 85.61(6) . . ?
N6 Mg1 N3 97.19(6) . . ?
N6 Mg1 N4 141.96(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N3 C2 C1 116.64(18) . . ?
N3 C2 C3 121.48(19) . . ?
C3 C2 C1 121.87(19) . . ?
C6 N2 Mg1 101.18(12) . . ?
C7 N2 Mg1 130.51(13) . . ?
C7 N2 C6 128.30(17) . . ?
C2 N3 Mg1 148.23(14) . . ?
C2 N3 C6 120.57(17) . . ?
C6 N3 Mg1 89.81(11) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C25 N4 Mg1 147.06(15) . . ?
C25 N4 C29 120.68(18) . . ?
C29 N4 Mg1 89.51(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C29 N5 Mg1 100.80(12) . . ?
C31 N5 Mg1 130.28(14) . . ?
C31 N5 C29 128.73(18) . . ?
N2 C6 C5 131.52(18) . . ?
N3 C6 N2 108.48(16) . . ?
N3 C6 C5 119.83(18) . . ?
C33 N6 Mg1 122.28(13) . . ?
C33 N6 C35 116.49(16) . . ?
C35 N6 Mg1 121.16(12) . . ?
N2 C7 C8 122.41(18) . . ?
N2 C7 C9 120.13(18) . . ?
C9 C7 C8 117.45(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 114.4 . . ?
C7 C9 C10 131.25(18) . . ?
C10 C9 H9 114.4 . . ?
N1 C10 C9 125.72(17) . . ?
N1 C10 C11 122.50(18) . . ?
C9 C10 C11 111.78(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.0(2) . . ?
C17 C12 N1 119.63(19) . . ?
C17 C12 C13 120.3(2) . . ?
C12 C13 C21 122.9(2) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C21 118.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 123.69(19) . . ?
C16 C17 C12 118.3(2) . . ?
C16 C17 C18 118.0(2) . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C19 111.7(2) . . ?
C17 C18 C20 112.2(2) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 109.2(2) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.9 . . ?
C13 C21 C22 113.5(3) . . ?
C13 C21 C23 111.0(2) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 108.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N4 C25 C24 116.16(19) . . ?
N4 C25 C26 121.7(2) . . ?
C26 C25 C24 122.1(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
N4 C29 N5 108.66(16) . . ?
N4 C29 C28 119.9(2) . . ?
N5 C29 C28 131.10(19) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N5 C31 C30 122.1(2) . . ?
N5 C31 C32 120.31(19) . . ?
C32 C31 C30 117.5(2) . . ?
C31 C32 H32 114.8 . . ?
C31 C32 C33 130.46(19) . . ?
C33 C32 H32 114.8 . . ?
N6 C33 C32 124.91(19) . . ?
N6 C33 C34 122.12(19) . . ?
C32 C33 C34 112.97(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N6 118.05(18) . . ?
C40 C35 N6 121.77(18) . . ?
C40 C35 C36 120.17(19) . . ?
C35 C36 C44 122.48(18) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 C44 119.00(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(2) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C41 123.14(19) . . ?
C39 C40 C35 118.5(2) . . ?
C39 C40 C41 118.3(2) . . ?
C40 C41 H41 108.2 . . ?
C40 C41 C42 112.8(2) . . ?
C40 C41 C43 110.6(2) . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C43 C41 C42 108.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44 107.9 . . ?
C36 C44 C45 111.92(19) . . ?
C36 C44 C46 112.3(2) . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C46 C44 C45 108.8(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C47 145.0(9) . 2_756 ?
C47 C48 C49 142.0(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
N1 Mg1 2.2308(16) . ?
N1 C10 1.311(3) . ?
N1 C12 1.455(3) . ?
Mg1 N2 2.0566(16) . ?
Mg1 N3 2.3236(16) . ?
Mg1 N4 2.3158(18) . ?
Mg1 N5 2.0534(17) . ?
Mg1 N6 2.2326(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.494(3) . ?
C2 N3 1.339(2) . ?
C2 C3 1.383(3) . ?
N2 C6 1.377(2) . ?
N2 C7 1.340(2) . ?
N3 C6 1.358(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
N4 C25 1.332(3) . ?
N4 C29 1.360(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
N5 C29 1.373(3) . ?
N5 C31 1.338(3) . ?
N6 C33 1.319(2) . ?
N6 C35 1.448(3) . ?
C7 C8 1.510(3) . ?
C7 C9 1.380(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.429(3) . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.405(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.395(3) . ?
C13 C21 1.509(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(3) . ?
C17 C18 1.506(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.531(4) . ?
C18 C20 1.536(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.530(4) . ?
C21 C23 1.526(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.500(3) . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.514(3) . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.429(3) . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.409(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.396(3) . ?
C36 C44 1.521(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(3) . ?
C40 C41 1.517(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.532(3) . ?
C41 C43 1.527(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.532(3) . ?
C44 C46 1.530(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C47 1.316(12) 2_756 ?
C47 C48 1.202(9) . ?
C48 C49 1.341(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
