#------------------------------------------------------------------------------
#$Date: 2021-12-16 02:04:47 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709105.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_7709105
loop_
_publ_author_name
'Wilson, Daniel'
'Jones, Dafydd'
'Smith, Cory'
'Mehta, Meera'
'Jones, Cameron'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reduction of tert-butylphosphaalkyne and trimethylsilylnitrile with
 magnesium(I) dimers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03990C
_journal_year                    2022
_chemical_formula_moiety         'C63 H91 Mg2 N4 P, C6 H14'
_chemical_formula_sum            'C69 H105 Mg2 N4 P'
_chemical_formula_weight         1070.15
_chemical_name_systematic
;
 [{N(2,6-iPr-C6H3)}2(CMe)2CH]2Mg2(tBuCP)*hex
;
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8841(4)
_cell_length_b                   11.3716(2)
_cell_length_c                   29.3532(5)
_cell_measurement_reflns_used    11377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.6740
_cell_measurement_theta_min      3.2350
_cell_volume                     6796.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.258
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0418
_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)+(0.0594P)²+4.4468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5921
_reflns_number_total             7167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03990c2.cif
_cod_data_source_block           DW499
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709105
_shelx_shelxl_version_number     2018/1
_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   0.852
_shelx_estimated_absorpt_t_max   0.937
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
Mg1 Mg -0.01089(2) 0.09829(4) 0.16252(2) 0.03004(12) Uani 1 1 d . . . . .
N1 N -0.08673(5) 0.12135(10) 0.09821(4) 0.0267(2) Uani 1 1 d . . . . .
N2 N 0.04244(5) 0.00292(10) 0.13187(4) 0.0264(2) Uani 1 1 d . . . . .
P1 P 0.000000 0.07901(4) 0.250000 0.02870(12) Uani 1 2 d S T P A .
C2 C 0.000000 0.33412(19) 0.250000 0.0387(5) Uani 1 2 d S T P . .
C1 C 0.00095(12) 0.2130(2) 0.22414(9) 0.0265(5) Uani 0.5 1 d . . P A -1
C3 C 0.06399(19) 0.3983(3) 0.24718(15) 0.0542(9) Uani 0.5 1 d . . P A -1
H3A H 0.065549 0.479651 0.258558 0.081 Uiso 0.5 1 calc R U P A -1
H3B H 0.061928 0.397882 0.213267 0.081 Uiso 0.5 1 calc R U P A -1
H3C H 0.103488 0.356426 0.268014 0.081 Uiso 0.5 1 calc R U P A -1
C4 C 0.00163(19) 0.3342(3) 0.29836(11) 0.0468(8) Uani 0.5 1 d . . P A -1
H4A H 0.001755 0.415529 0.309489 0.070 Uiso 0.5 1 calc R U P A -1
H4B H 0.041411 0.294038 0.319721 0.070 Uiso 0.5 1 calc R U P A -1
H4C H -0.037157 0.293271 0.299546 0.070 Uiso 0.5 1 calc R U P A -1
C5 C -0.05937(19) 0.4010(3) 0.21301(13) 0.0513(9) Uani 0.5 1 d . . P A -1
H5A H -0.100322 0.363924 0.211915 0.077 Uiso 0.5 1 calc R U P A -1
H5B H -0.056765 0.398113 0.180407 0.077 Uiso 0.5 1 calc R U P A -1
H5C H -0.058507 0.483081 0.223375 0.077 Uiso 0.5 1 calc R U P A -1
C6 C -0.09468(6) 0.05758(12) 0.05852(5) 0.0291(3) Uani 1 1 d . . . . .
C7 C -0.04740(7) -0.02100(13) 0.05467(5) 0.0315(3) Uani 1 1 d . . . . .
H7 H -0.061232 -0.067041 0.025654 0.038 Uiso 1 1 calc R U . . .
C8 C 0.01706(7) -0.04230(12) 0.08692(5) 0.0297(3) Uani 1 1 d . . . . .
C9 C -0.15711(7) 0.06924(15) 0.01379(5) 0.0381(3) Uani 1 1 d . . . . .
H9A H -0.194964 0.072724 0.024025 0.057 Uiso 1 1 calc R U . . .
H9B H -0.161531 0.001173 -0.007662 0.057 Uiso 1 1 calc R U . . .
H9C H -0.155225 0.141353 -0.003923 0.057 Uiso 1 1 calc R U . . .
C10 C 0.05802(8) -0.12116(16) 0.06770(6) 0.0423(4) Uani 1 1 d . . . . .
H10A H 0.103605 -0.093515 0.080049 0.063 Uiso 1 1 calc R U . . .
H10B H 0.040525 -0.118978 0.031834 0.063 Uiso 1 1 calc R U . . .
H10C H 0.056426 -0.201986 0.078798 0.063 Uiso 1 1 calc R U . . .
C11 C -0.13267(6) 0.21388(12) 0.09553(5) 0.0297(3) Uani 1 1 d . . . . .
C12 C -0.12866(8) 0.32044(14) 0.07257(5) 0.0382(3) Uani 1 1 d . . . . .
C13 C -0.17030(9) 0.41211(15) 0.07382(6) 0.0471(4) Uani 1 1 d . . . . .
H13 H -0.168349 0.484511 0.058261 0.056 Uiso 1 1 calc R U . . .
C14 C -0.21432(9) 0.39968(16) 0.09725(6) 0.0482(4) Uani 1 1 d . . . . .
H14 H -0.242118 0.463308 0.097899 0.058 Uiso 1 1 calc R U . . .
C15 C -0.21786(8) 0.29522(16) 0.11960(6) 0.0441(4) Uani 1 1 d . . . . .
H15 H -0.248445 0.287346 0.135492 0.053 Uiso 1 1 calc R U . . .
C16 C -0.17744(7) 0.20031(14) 0.11946(5) 0.0351(3) Uani 1 1 d . . . . .
C17 C -0.07887(10) 0.34009(16) 0.04808(7) 0.0512(4) Uani 1 1 d . . . . .
H17 H -0.058896 0.262149 0.045986 0.061 Uiso 1 1 calc R U . . .
C18 C -0.11129(15) 0.3877(2) -0.00429(8) 0.0764(7) Uani 1 1 d . . . . .
H18A H -0.128918 0.466448 -0.003243 0.115 Uiso 1 1 calc R U . . .
H18B H -0.147068 0.335147 -0.023249 0.115 Uiso 1 1 calc R U . . .
H18C H -0.078581 0.391856 -0.019794 0.115 Uiso 1 1 calc R U . . .
C19 C -0.02371(11) 0.4211(2) 0.07872(9) 0.0696(6) Uani 1 1 d . . . . .
H19A H -0.042055 0.497637 0.082294 0.104 Uiso 1 1 calc R U . . .
H19B H 0.007833 0.431607 0.062448 0.104 Uiso 1 1 calc R U . . .
H19C H -0.001417 0.386217 0.111127 0.104 Uiso 1 1 calc R U . . .
C20 C -0.18340(8) 0.08550(16) 0.14390(7) 0.0463(4) Uani 1 1 d . . . . .
H20 H -0.143135 0.037911 0.148536 0.056 Uiso 1 1 calc R U . . .
C21 C -0.24259(14) 0.0157(2) 0.11091(9) 0.0832(8) Uani 1 1 d . . . . .
H21A H -0.282926 0.059484 0.106494 0.125 Uiso 1 1 calc R U . . .
H21B H -0.244013 -0.060596 0.126044 0.125 Uiso 1 1 calc R U . . .
H21C H -0.238868 0.003227 0.078989 0.125 Uiso 1 1 calc R U . . .
C22 C -0.18844(9) 0.1016(2) 0.19380(7) 0.0563(5) Uani 1 1 d . . . . .
H22A H -0.151222 0.148646 0.214738 0.084 Uiso 1 1 calc R U . . .
H22B H -0.187763 0.024509 0.208888 0.084 Uiso 1 1 calc R U . . .
H22C H -0.229575 0.142078 0.189945 0.084 Uiso 1 1 calc R U . . .
C23 C 0.11122(6) -0.01363(13) 0.15989(5) 0.0290(3) Uani 1 1 d . . . . .
C24 C 0.15389(7) 0.08045(13) 0.16235(5) 0.0332(3) Uani 1 1 d . . . . .
C25 C 0.22097(7) 0.06504(16) 0.18933(6) 0.0416(4) Uani 1 1 d . . . . .
H25 H 0.250671 0.127149 0.190814 0.050 Uiso 1 1 calc R U . . .
C26 C 0.24467(7) -0.03851(16) 0.21375(6) 0.0442(4) Uani 1 1 d . . . . .
H26 H 0.290447 -0.047992 0.231300 0.053 Uiso 1 1 calc R U . . .
C27 C 0.20199(7) -0.12817(15) 0.21270(6) 0.0406(3) Uani 1 1 d . . . . .
H27 H 0.218665 -0.198356 0.230459 0.049 Uiso 1 1 calc R U . . .
C28 C 0.13462(7) -0.11825(14) 0.18607(5) 0.0344(3) Uani 1 1 d . . . . .
C30 C 0.12844(8) 0.19522(14) 0.13563(6) 0.0393(3) Uani 1 1 d . . . . .
H30 H 0.080697 0.199936 0.130363 0.047 Uiso 1 1 calc R U . . .
C31 C 0.13329(17) 0.1962(2) 0.08554(9) 0.0911(9) Uani 1 1 d . . . . .
H31A H 0.116511 0.271127 0.069262 0.137 Uiso 1 1 calc R U . . .
H31B H 0.107202 0.131404 0.065892 0.137 Uiso 1 1 calc R U . . .
H31C H 0.179294 0.186740 0.089013 0.137 Uiso 1 1 calc R U . . .
C32 C 0.16127(10) 0.30311(17) 0.16557(9) 0.0611(5) Uani 1 1 d . . . . .
H32A H 0.207831 0.304352 0.169854 0.092 Uiso 1 1 calc R U . . .
H32B H 0.157231 0.299744 0.197712 0.092 Uiso 1 1 calc R U . . .
H32C H 0.139822 0.374480 0.148367 0.092 Uiso 1 1 calc R U . . .
C33 C 0.08953(8) -0.21825(15) 0.18748(7) 0.0452(4) Uani 1 1 d . . . . .
H33 H 0.044573 -0.200034 0.163456 0.054 Uiso 1 1 calc R U . . .
C34 C 0.11074(10) -0.33723(17) 0.17321(8) 0.0595(5) Uani 1 1 d . . . . .
H34A H 0.115859 -0.329790 0.141531 0.089 Uiso 1 1 calc R U . . .
H34B H 0.077236 -0.396600 0.170790 0.089 Uiso 1 1 calc R U . . .
H34C H 0.152656 -0.361144 0.198199 0.089 Uiso 1 1 calc R U . . .
C35 C 0.08542(11) -0.22739(19) 0.23838(9) 0.0643(6) Uani 1 1 d . . . . .
H35A H 0.128829 -0.246768 0.262547 0.096 Uiso 1 1 calc R U . . .
H35B H 0.054108 -0.289173 0.238180 0.096 Uiso 1 1 calc R U . . .
H35C H 0.070702 -0.152052 0.246955 0.096 Uiso 1 1 calc R U . . .
C1S C 0.3681(4) 0.2309(4) 0.1062(3) 0.216(3) Uani 1 1 d . . . . .
H1S1 H 0.362416 0.303510 0.122131 0.324 Uiso 1 1 calc R U . . .
H1S2 H 0.415089 0.215352 0.114820 0.324 Uiso 1 1 calc R U . . .
H1S3 H 0.347987 0.165196 0.117180 0.324 Uiso 1 1 calc R U . . .
C2S C 0.3358(2) 0.2439(3) 0.0516(2) 0.153(2) Uani 1 1 d . . . . .
H2S1 H 0.350557 0.320008 0.042891 0.184 Uiso 1 1 calc R U . . .
H2S2 H 0.354057 0.181639 0.036733 0.184 Uiso 1 1 calc R U . . .
C3S C 0.26513(19) 0.2398(3) 0.02744(14) 0.1186(14) Uani 1 1 d . . . . .
H3S1 H 0.246333 0.299052 0.043312 0.142 Uiso 1 1 calc R U . . .
H3S2 H 0.250258 0.161773 0.034174 0.142 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 0.0181 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'
P P 0.2955 0.4335 '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
N1 Mg1 N2 93.68(5) . . ?
N1 Mg1 C1 120.48(8) . . ?
N2 Mg1 C1 141.21(7) . . ?
N1 Mg1 P1 134.97(4) . . ?
N2 Mg1 P1 123.69(4) . . ?
C1 Mg1 P1 42.11(7) . . ?
C6 N1 C11 119.16(11) . . ?
C6 N1 Mg1 123.14(9) . . ?
C11 N1 Mg1 117.67(8) . . ?
C8 N2 C23 118.99(11) . . ?
C8 N2 Mg1 123.11(9) . . ?
C23 N2 Mg1 117.88(8) . . ?
C1 P1 Mg1 111.51(8) . 2 ?
C1 P1 Mg1 58.44(8) . . ?
Mg1 P1 Mg1 169.94(3) 2 . ?
C4 C2 C5 114.2(2) . . ?
C4 C2 C1 119.1(2) . . ?
C5 C2 C1 104.27(16) . . ?
C4 C2 C3 110.5(2) . . ?
C5 C2 C3 105.3(2) . . ?
C1 C2 C3 101.92(17) . . ?
C2 C1 P1 124.18(15) . . ?
C2 C1 Mg1 155.35(16) . . ?
P1 C1 Mg1 79.45(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 123.70(12) . . ?
N1 C6 C9 119.94(12) . . ?
C7 C6 C9 116.35(12) . . ?
C8 C7 C6 130.17(12) . . ?
C8 C7 H7 114.9 . . ?
C6 C7 H7 114.9 . . ?
N2 C8 C7 123.57(12) . . ?
N2 C8 C10 120.52(12) . . ?
C7 C8 C10 115.91(12) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.74(13) . . ?
C12 C11 N1 119.50(12) . . ?
C16 C11 N1 119.55(12) . . ?
C13 C12 C11 118.44(15) . . ?
C13 C12 C17 119.31(15) . . ?
C11 C12 C17 122.22(14) . . ?
C14 C13 C12 121.24(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.90(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.38(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 118.30(15) . . ?
C15 C16 C20 119.94(14) . . ?
C11 C16 C20 121.74(13) . . ?
C19 C17 C12 111.02(16) . . ?
C19 C17 C18 110.69(18) . . ?
C12 C17 C18 112.03(17) . . ?
C19 C17 H17 107.6 . . ?
C12 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 113.64(15) . . ?
C16 C20 C21 110.34(16) . . ?
C22 C20 C21 109.28(15) . . ?
C16 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 . . ?
C24 C23 C28 120.92(13) . . ?
C24 C23 N2 117.80(12) . . ?
C28 C23 N2 121.20(12) . . ?
C25 C24 C23 118.25(14) . . ?
C25 C24 C30 120.63(14) . . ?
C23 C24 C30 121.11(13) . . ?
C26 C25 C24 121.21(15) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.93(14) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.42(15) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 118.17(14) . . ?
C27 C28 C33 119.21(14) . . ?
C23 C28 C33 122.60(13) . . ?
C31 C30 C24 111.42(15) . . ?
C31 C30 C32 111.58(18) . . ?
C24 C30 C32 112.76(14) . . ?
C31 C30 H30 106.9 . . ?
C24 C30 H30 106.9 . . ?
C32 C30 H30 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 110.40(16) . . ?
C28 C33 C34 112.84(14) . . ?
C35 C33 C34 109.72(15) . . ?
C28 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 121.4(5) . . ?
C3S C2S H2S1 107.0 . . ?
C1S C2S H2S1 107.0 . . ?
C3S C2S H2S2 107.0 . . ?
C1S C2S H2S2 107.0 . . ?
H2S1 C2S H2S2 106.7 . . ?
C2S C3S C3S 119.2(5) . 7 ?
C2S C3S H3S1 107.5 . . ?
C3S C3S H3S1 107.5 7 . ?
C2S C3S H3S2 107.5 . . ?
C3S C3S H3S2 107.5 7 . ?
H3S1 C3S H3S2 107.0 . . ?
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 N1 2.0226(11) . ?
Mg1 N2 2.0289(11) . ?
Mg1 C1 2.167(2) . ?
Mg1 P1 2.5001(4) . ?
N1 C6 1.3286(17) . ?
N1 C11 1.4374(16) . ?
N2 C8 1.3330(17) . ?
N2 C23 1.4388(16) . ?
P1 C1 1.705(3) . ?
C2 C4 1.407(3) . ?
C2 C5 1.553(3) . ?
C2 C1 1.577(3) . ?
C2 C3 1.608(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4025(19) . ?
C6 C9 1.5145(18) . ?
C7 C8 1.4022(19) . ?
C7 H7 0.9500 . ?
C8 C10 1.5155(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(2) . ?
C11 C16 1.4076(19) . ?
C12 C13 1.394(2) . ?
C12 C17 1.526(2) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C20 1.518(2) . ?
C17 C19 1.523(3) . ?
C17 C18 1.536(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.520(3) . ?
C20 C21 1.526(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 C24 1.404(2) . ?
C23 C28 1.407(2) . ?
C24 C25 1.400(2) . ?
C24 C30 1.519(2) . ?
C25 C26 1.377(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.516(2) . ?
C30 C31 1.513(3) . ?
C30 C32 1.527(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.533(3) . ?
C33 C34 1.538(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1S C2S 1.502(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.447(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.518(8) 7 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
