#------------------------------------------------------------------------------
#$Date: 2019-12-11 11:46:43 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556494.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_1556494
loop_
_publ_author_name
'Sindlinger, C.P.'
'Lawrence, S.R.'
'Cordes, D.B.'
'Slawin, A.M.Z.'
'Stasch, A.'
_publ_section_title
;
 Methanediide Formation via Hydrogen Elimination in Magnesium versus
 Aluminium Hydride Complexes of a Sterically Demanding
 Bis(iminophosphoranyl)methanediide
;
_journal_name_full               Inorganics
_journal_page_first              29
_journal_paper_doi               10.3390/inorganics5020029
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C53 H64 Mg N2 P2'
_chemical_formula_sum            'C53 H64 Mg N2 P2'
_chemical_formula_weight         815.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.937(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.7343(17)
_cell_length_b                   11.6636(8)
_cell_length_c                   23.2790(18)
_cell_measurement_reflns_used    12036
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.80
_cell_volume                     4866.0(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.829
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0610P)²+2.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7582
_reflns_number_total             8919
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cmpd1.cif
_cod_data_source_block           compound_1
_cod_database_code               1556494
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.64689(2) 0.11462(3) 0.36787(2) 0.02321(11) Uani 1 1 d . . . . .
P2 P 0.71266(2) 0.14665(3) 0.26071(2) 0.02329(11) Uani 1 1 d . . . . .
Mg1 Mg 0.77688(3) -0.05036(5) 0.35745(3) 0.03064(14) Uani 1 1 d . . . . .
N1 N 0.70097(7) 0.00881(11) 0.39757(6) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.78070(7) 0.06048(12) 0.29189(6) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.64388(9) 0.13625(14) 0.29438(7) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.5949 0.1438 0.2677 0.031 Uiso 1 1 calc R U . . .
C2 C 0.67266(10) 0.24817(14) 0.40978(7) 0.0303(4) Uani 1 1 d . . . . .
C3 C 0.74513(11) 0.27264(16) 0.44249(8) 0.0400(4) Uani 1 1 d . . . . .
H3 H 0.7821 0.2143 0.4492 0.048 Uiso 1 1 calc R U . . .
C4 C 0.76481(14) 0.38220(19) 0.46590(10) 0.0544(6) Uani 1 1 d . . . . .
H4 H 0.8149 0.3980 0.4884 0.065 Uiso 1 1 calc R U . . .
C5 C 0.71198(15) 0.46714(18) 0.45645(10) 0.0570(6) Uani 1 1 d . . . . .
H5 H 0.7255 0.5418 0.4723 0.068 Uiso 1 1 calc R U . . .
C6 C 0.63955(14) 0.44400(17) 0.42406(10) 0.0518(5) Uani 1 1 d . . . . .
H6 H 0.6030 0.5028 0.4176 0.062 Uiso 1 1 calc R U . . .
C7 C 0.61962(12) 0.33609(16) 0.40083(9) 0.0407(4) Uani 1 1 d . . . . .
H7 H 0.5693 0.3212 0.3785 0.049 Uiso 1 1 calc R U . . .
C8 C 0.55160(9) 0.09624(15) 0.37028(8) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.53837(11) 0.09420(17) 0.42628(8) 0.0382(4) Uani 1 1 d . . . . .
H9 H 0.5790 0.1010 0.4618 0.046 Uiso 1 1 calc R U . . .
C10 C 0.46648(12) 0.0824(2) 0.43041(10) 0.0520(6) Uani 1 1 d . . . . .
H10 H 0.4578 0.0811 0.4686 0.062 Uiso 1 1 calc R U . . .
C11 C 0.40773(12) 0.0724(2) 0.37915(11) 0.0574(6) Uani 1 1 d . . . . .
H11 H 0.3584 0.0647 0.3821 0.069 Uiso 1 1 calc R U . . .
C12 C 0.41961(11) 0.0734(2) 0.32353(10) 0.0546(6) Uani 1 1 d . . . . .
H12 H 0.3787 0.0664 0.2883 0.065 Uiso 1 1 calc R U . . .
C13 C 0.49157(10) 0.08477(18) 0.31911(9) 0.0407(4) Uani 1 1 d . . . . .
H13 H 0.4997 0.0847 0.2807 0.049 Uiso 1 1 calc R U . . .
C14 C 0.66320(9) 0.11451(15) 0.18215(7) 0.0296(4) Uani 1 1 d . . . . .
C15 C 0.62629(10) 0.00963(18) 0.17035(8) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.6277 -0.0412 0.2025 0.048 Uiso 1 1 calc R U . . .
C16 C 0.58758(12) -0.0213(2) 0.11213(10) 0.0536(6) Uani 1 1 d . . . . .
H16 H 0.5623 -0.0927 0.1045 0.064 Uiso 1 1 calc R U . . .
C17 C 0.58596(12) 0.0518(3) 0.06553(9) 0.0619(7) Uani 1 1 d . . . . .
H17 H 0.5603 0.0299 0.0255 0.074 Uiso 1 1 calc R U . . .
C18 C 0.62083(13) 0.1554(2) 0.07626(9) 0.0595(6) Uani 1 1 d . . . . .
H18 H 0.6188 0.2059 0.0438 0.071 Uiso 1 1 calc R U . . .
C19 C 0.65939(11) 0.18753(19) 0.13460(8) 0.0428(5) Uani 1 1 d . . . . .
H19 H 0.6833 0.2602 0.1418 0.051 Uiso 1 1 calc R U . . .
C20 C 0.75026(9) 0.29000(14) 0.25830(7) 0.0284(4) Uani 1 1 d . . . . .
C21 C 0.80281(10) 0.31276(16) 0.22784(8) 0.0345(4) Uani 1 1 d . . . . .
H21 H 0.8179 0.2534 0.2060 0.041 Uiso 1 1 calc R U . . .
C22 C 0.83300(11) 0.42156(18) 0.22933(9) 0.0443(5) Uani 1 1 d . . . . .
H22 H 0.8683 0.4369 0.2082 0.053 Uiso 1 1 calc R U . . .
C23 C 0.81168(12) 0.50780(17) 0.26163(10) 0.0476(5) Uani 1 1 d . . . . .
H23 H 0.8327 0.5822 0.2628 0.057 Uiso 1 1 calc R U . . .
C24 C 0.76026(12) 0.48646(16) 0.29197(9) 0.0438(5) Uani 1 1 d . . . . .
H24 H 0.7460 0.5459 0.3143 0.053 Uiso 1 1 calc R U . . .
C25 C 0.72906(10) 0.37810(15) 0.29012(8) 0.0345(4) Uani 1 1 d . . . . .
H25 H 0.6930 0.3640 0.3107 0.041 Uiso 1 1 calc R U . . .
C26 C 0.68384(9) -0.07509(14) 0.43684(7) 0.0280(4) Uani 1 1 d . . . . .
C27 C 0.62949(10) -0.16006(15) 0.41301(9) 0.0356(4) Uani 1 1 d . . . . .
C28 C 0.61544(13) -0.24192(17) 0.45206(11) 0.0508(5) Uani 1 1 d . . . . .
H28 H 0.5773 -0.2971 0.4369 0.061 Uiso 1 1 calc R U . . .
C29 C 0.65508(15) -0.2450(2) 0.51162(12) 0.0596(6) Uani 1 1 d . . . . .
H29 H 0.6444 -0.3015 0.5373 0.072 Uiso 1 1 calc R U . . .
C30 C 0.70996(13) -0.1662(2) 0.53373(10) 0.0528(6) Uani 1 1 d . . . . .
H30 H 0.7384 -0.1704 0.5748 0.063 Uiso 1 1 calc R U . . .
C31 C 0.72559(10) -0.07935(16) 0.49772(8) 0.0358(4) Uani 1 1 d . . . . .
C32 C 0.59073(11) -0.17057(17) 0.34645(10) 0.0440(5) Uani 1 1 d . . . . .
H32 H 0.5937 -0.0943 0.3277 0.053 Uiso 1 1 calc R U . . .
C33 C 0.63183(14) -0.2578(2) 0.31827(11) 0.0619(6) Uani 1 1 d . . . . .
H33A H 0.6264 -0.3346 0.3335 0.074 Uiso 1 1 calc R U . . .
H33B H 0.6849 -0.2377 0.3288 0.074 Uiso 1 1 calc R U . . .
H33C H 0.6105 -0.2568 0.2745 0.074 Uiso 1 1 calc R U . . .
C34 C 0.50823(13) -0.2030(2) 0.33188(14) 0.0699(7) Uani 1 1 d . . . . .
H34A H 0.4837 -0.1527 0.3541 0.084 Uiso 1 1 calc R U . . .
H34B H 0.5039 -0.2828 0.3435 0.084 Uiso 1 1 calc R U . . .
H34C H 0.4842 -0.1941 0.2887 0.084 Uiso 1 1 calc R U . . .
C35 C 0.78627(11) 0.0066(2) 0.52498(8) 0.0449(5) Uani 1 1 d . . . . .
H35 H 0.7967 0.0495 0.4911 0.054 Uiso 1 1 calc R U . . .
C36 C 0.85924(14) -0.0492(3) 0.56107(13) 0.0814(9) Uani 1 1 d . . . . .
H36A H 0.8734 -0.1086 0.5367 0.098 Uiso 1 1 calc R U . . .
H36B H 0.8526 -0.0839 0.5975 0.098 Uiso 1 1 calc R U . . .
H36C H 0.8986 0.0091 0.5722 0.098 Uiso 1 1 calc R U . . .
C37 C 0.75987(15) 0.0942(2) 0.56338(10) 0.0632(7) Uani 1 1 d . . . . .
H37A H 0.7500 0.0551 0.5976 0.076 Uiso 1 1 calc R U . . .
H37B H 0.7140 0.1311 0.5390 0.076 Uiso 1 1 calc R U . . .
H37C H 0.7986 0.1523 0.5781 0.076 Uiso 1 1 calc R U . . .
C38 C 0.85353(9) 0.07214(14) 0.28304(7) 0.0292(4) Uani 1 1 d . . . . .
C39 C 0.87055(10) 0.01309(15) 0.23580(8) 0.0341(4) Uani 1 1 d . . . . .
C40 C 0.94176(11) 0.02586(19) 0.22931(10) 0.0475(5) Uani 1 1 d . . . . .
H40 H 0.9538 -0.0127 0.1974 0.057 Uiso 1 1 calc R U . . .
C41 C 0.99488(12) 0.0927(2) 0.26779(11) 0.0555(6) Uani 1 1 d . . . . .
H41 H 1.0427 0.1014 0.2620 0.067 Uiso 1 1 calc R U . . .
C42 C 0.97858(11) 0.1472(2) 0.31492(10) 0.0483(5) Uani 1 1 d . . . . .
H42 H 1.0159 0.1920 0.3420 0.058 Uiso 1 1 calc R U . . .
C43 C 0.90867(10) 0.13793(16) 0.32366(8) 0.0355(4) Uani 1 1 d . . . . .
C44 C 0.81531(11) -0.06566(16) 0.19351(8) 0.0398(4) Uani 1 1 d . . . . .
H44 H 0.7661 -0.0557 0.2017 0.048 Uiso 1 1 calc R U . . .
C45 C 0.83837(18) -0.1900(2) 0.20625(12) 0.0730(8) Uani 1 1 d . . . . .
H45A H 0.8456 -0.2066 0.2488 0.088 Uiso 1 1 calc R U . . .
H45B H 0.8851 -0.2037 0.1965 0.088 Uiso 1 1 calc R U . . .
H45C H 0.7993 -0.2401 0.1816 0.088 Uiso 1 1 calc R U . . .
C46 C 0.80389(15) -0.0377(2) 0.12785(10) 0.0624(6) Uani 1 1 d . . . . .
H46A H 0.8497 -0.0549 0.1172 0.075 Uiso 1 1 calc R U . . .
H46B H 0.7919 0.0438 0.1209 0.075 Uiso 1 1 calc R U . . .
H46C H 0.7628 -0.0840 0.1030 0.075 Uiso 1 1 calc R U . . .
C47 C 0.89536(10) 0.19578(18) 0.37808(8) 0.0416(4) Uani 1 1 d . . . . .
H47 H 0.8402 0.2026 0.3705 0.050 Uiso 1 1 calc R U . . .
C48 C 0.92530(12) 0.1212(2) 0.43376(9) 0.0504(5) Uani 1 1 d . . . . .
H48A H 0.9792 0.1106 0.4416 0.061 Uiso 1 1 calc R U . . .
H48B H 0.9005 0.0463 0.4271 0.061 Uiso 1 1 calc R U . . .
H48C H 0.9155 0.1587 0.4684 0.061 Uiso 1 1 calc R U . . .
C49 C 0.92827(14) 0.3161(2) 0.39012(11) 0.0622(6) Uani 1 1 d . . . . .
H49A H 0.9128 0.3614 0.3531 0.075 Uiso 1 1 calc R U . . .
H49B H 0.9828 0.3112 0.4040 0.075 Uiso 1 1 calc R U . . .
H49C H 0.9103 0.3532 0.4211 0.075 Uiso 1 1 calc R U . . .
C50 C 0.84149(14) -0.2016(2) 0.38244(12) 0.0624(6) Uani 1 1 d D U . . .
H50A H 0.8337 -0.2288 0.4204 0.075 Uiso 1 1 calc R U . . .
H50B H 0.8194 -0.2602 0.3516 0.075 Uiso 1 1 calc R U . . .
C51 C 0.92456(15) -0.2026(3) 0.39131(14) 0.0877(10) Uani 1 1 d D U . . .
H51A H 0.9487 -0.1508 0.4251 0.105 Uiso 1 1 calc R U . . .
H51B H 0.9342 -0.1711 0.3548 0.105 Uiso 1 1 calc R U . . .
C52 C 0.9614(2) -0.3206(4) 0.4042(3) 0.179(3) Uani 1 1 d D U . . .
H52A H 0.9563 -0.3499 0.4427 0.215 Uiso 1 1 calc R U . . .
H52B H 0.9355 -0.3746 0.3721 0.215 Uiso 1 1 calc R U . . .
C53 C 1.0434(3) -0.3158(6) 0.4076(3) 0.248(4) Uani 1 1 d D U . . .
H53A H 1.0702 -0.2689 0.4420 0.297 Uiso 1 1 calc R U . . .
H53B H 1.0489 -0.2818 0.3706 0.297 Uiso 1 1 calc R U . . .
H53C H 1.0641 -0.3936 0.4123 0.297 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
N1 P1 C1 111.91(7) . .
N1 P1 C8 113.30(7) . .
C1 P1 C8 107.55(8) . .
N1 P1 C2 112.76(7) . .
C1 P1 C2 109.54(8) . .
C8 P1 C2 101.16(8) . .
N1 P1 Mg1 33.91(5) . .
C1 P1 Mg1 79.37(6) . .
C8 P1 Mg1 135.68(6) . .
C2 P1 Mg1 117.99(6) . .
N2 P2 C1 110.68(7) . .
N2 P2 C20 108.82(7) . .
C1 P2 C20 115.62(8) . .
N2 P2 C14 115.06(7) . .
C1 P2 C14 102.42(8) . .
C20 P2 C14 104.17(8) . .
N2 P2 Mg1 32.08(5) . .
C1 P2 Mg1 78.68(6) . .
C20 P2 Mg1 127.73(5) . .
C14 P2 Mg1 122.22(6) . .
N2 Mg1 N1 108.26(6) . .
N2 Mg1 C50 126.64(9) . .
N1 Mg1 C50 125.09(8) . .
N2 Mg1 P1 82.31(4) . .
N1 Mg1 P1 26.33(4) . .
C50 Mg1 P1 150.88(8) . .
N2 Mg1 P2 25.24(4) . .
N1 Mg1 P2 84.82(4) . .
C50 Mg1 P2 149.09(8) . .
P1 Mg1 P2 58.494(14) . .
C26 N1 P1 124.25(11) . .
C26 N1 Mg1 112.09(10) . .
P1 N1 Mg1 119.77(7) . .
C38 N2 P2 122.04(11) . .
C38 N2 Mg1 114.29(10) . .
P2 N2 Mg1 122.68(8) . .
P2 C1 P1 131.54(10) . .
P2 C1 H1 114.2 . .
P1 C1 H1 114.2 . .
C3 C2 C7 118.18(17) . .
C3 C2 P1 122.40(13) . .
C7 C2 P1 118.63(14) . .
C2 C3 C4 120.69(19) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.2(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 119.8(2) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 120.4(2) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 120.7(2) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C13 C8 C9 118.71(16) . .
C13 C8 P1 122.95(13) . .
C9 C8 P1 118.33(13) . .
C10 C9 C8 120.48(18) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.87(19) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.58(19) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 119.8(2) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C8 C13 C12 120.53(18) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C19 C14 C15 118.46(16) . .
C19 C14 P2 124.51(14) . .
C15 C14 P2 117.02(13) . .
C16 C15 C14 120.64(19) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 119.8(2) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.46(19) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.2(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 120.5(2) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C25 C20 C21 118.89(16) . .
C25 C20 P2 119.27(13) . .
C21 C20 P2 121.76(13) . .
C22 C21 C20 120.29(17) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 119.97(18) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.32(18) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.09(18) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C20 120.43(17) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
C31 C26 C27 119.76(16) . .
C31 C26 N1 120.22(15) . .
C27 C26 N1 119.76(15) . .
C28 C27 C26 118.37(19) . .
C28 C27 C32 119.13(18) . .
C26 C27 C32 122.33(16) . .
C29 C28 C27 121.9(2) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C30 C29 C28 119.45(19) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 121.9(2) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C30 C31 C26 118.52(19) . .
C30 C31 C35 119.48(18) . .
C26 C31 C35 122.00(16) . .
C27 C32 C34 113.55(19) . .
C27 C32 C33 109.93(18) . .
C34 C32 C33 110.00(18) . .
C27 C32 H32 107.7 . .
C34 C32 H32 107.7 . .
C33 C32 H32 107.7 . .
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 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 C36 113.1(2) . .
C31 C35 C37 110.89(17) . .
C36 C35 C37 110.67(19) . .
C31 C35 H35 107.3 . .
C36 C35 H35 107.3 . .
C37 C35 H35 107.3 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 120.10(15) . .
C43 C38 N2 119.64(15) . .
C39 C38 N2 120.18(15) . .
C40 C39 C38 118.25(17) . .
C40 C39 C44 119.28(17) . .
C38 C39 C44 122.45(15) . .
C41 C40 C39 121.68(19) . .
C41 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C40 C41 C42 119.72(19) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C41 C42 C43 121.26(19) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C42 C43 C38 118.92(17) . .
C42 C43 C47 118.64(17) . .
C38 C43 C47 122.40(16) . .
C39 C44 C46 113.23(17) . .
C39 C44 C45 110.56(18) . .
C46 C44 C45 110.55(18) . .
C39 C44 H44 107.4 . .
C46 C44 H44 107.4 . .
C45 C44 H44 107.4 . .
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 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 C48 110.25(16) . .
C43 C47 C49 113.97(18) . .
C48 C47 C49 109.86(17) . .
C43 C47 H47 107.5 . .
C48 C47 H47 107.5 . .
C49 C47 H47 107.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 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 . .
C51 C50 Mg1 121.81(19) . .
C51 C50 H50A 106.9 . .
Mg1 C50 H50A 106.9 . .
C51 C50 H50B 106.9 . .
Mg1 C50 H50B 106.9 . .
H50A C50 H50B 106.7 . .
C50 C51 C52 115.0(3) . .
C50 C51 H51A 108.5 . .
C52 C51 H51A 108.5 . .
C50 C51 H51B 108.5 . .
C52 C51 H51B 108.5 . .
H51A C51 H51B 107.5 . .
C53 C52 C51 111.7(5) . .
C53 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
C53 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.6185(13) .
P1 C1 1.7138(15) .
P1 C8 1.8150(17) .
P1 C2 1.8268(17) .
P1 Mg1 3.1680(7) .
P2 N2 1.6195(14) .
P2 C1 1.6965(16) .
P2 C20 1.8214(17) .
P2 C14 1.8321(16) .
P2 Mg1 3.1970(7) .
Mg1 N2 2.0173(14) .
Mg1 N1 2.0359(14) .
Mg1 C50 2.122(2) .
N1 C26 1.438(2) .
N2 C38 1.444(2) .
C1 H1 0.9500 .
C2 C3 1.379(3) .
C2 C7 1.401(2) .
C3 C4 1.396(3) .
C3 H3 0.9500 .
C4 C5 1.372(3) .
C4 H4 0.9500 .
C5 C6 1.374(3) .
C5 H5 0.9500 .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.386(3) .
C8 C9 1.396(2) .
C9 C10 1.385(3) .
C9 H9 0.9500 .
C10 C11 1.372(3) .
C10 H10 0.9500 .
C11 C12 1.376(3) .
C11 H11 0.9500 .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C19 1.382(3) .
C14 C15 1.393(3) .
C15 C16 1.386(3) .
C15 H15 0.9500 .
C16 C17 1.373(3) .
C16 H16 0.9500 .
C17 C18 1.362(4) .
C17 H17 0.9500 .
C18 C19 1.391(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.390(2) .
C20 C21 1.396(2) .
C21 C22 1.386(3) .
C21 H21 0.9500 .
C22 C23 1.383(3) .
C22 H22 0.9500 .
C23 C24 1.373(3) .
C23 H23 0.9500 .
C24 C25 1.388(3) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.406(2) .
C26 C27 1.413(3) .
C27 C28 1.395(3) .
C27 C32 1.513(3) .
C28 C29 1.369(3) .
C28 H28 0.9500 .
C29 C30 1.363(4) .
C29 H29 0.9500 .
C30 C31 1.399(3) .
C30 H30 0.9500 .
C31 C35 1.510(3) .
C32 C34 1.530(3) .
C32 C33 1.534(3) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.526(3) .
C35 C37 1.531(3) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C43 1.407(2) .
C38 C39 1.410(2) .
C39 C40 1.394(3) .
C39 C44 1.513(3) .
C40 C41 1.372(3) .
C40 H40 0.9500 .
C41 C42 1.377(3) .
C41 H41 0.9500 .
C42 C43 1.387(3) .
C42 H42 0.9500 .
C43 C47 1.519(3) .
C44 C46 1.516(3) .
C44 C45 1.518(3) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.526(3) .
C47 C49 1.526(3) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.509(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.530(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.515(6) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 P1 N1 C26 -138.72(13) . . . .
C8 P1 N1 C26 -16.90(16) . . . .
C2 P1 N1 C26 97.26(14) . . . .
Mg1 P1 N1 C26 -155.98(18) . . . .
C1 P1 N1 Mg1 17.27(11) . . . .
C8 P1 N1 Mg1 139.09(9) . . . .
C2 P1 N1 Mg1 -106.76(9) . . . .
C1 P2 N2 C38 -163.77(13) . . . .
C20 P2 N2 C38 -35.68(15) . . . .
C14 P2 N2 C38 80.73(14) . . . .
Mg1 P2 N2 C38 -168.03(19) . . . .
C1 P2 N2 Mg1 4.25(11) . . . .
C20 P2 N2 Mg1 132.35(9) . . . .
C14 P2 N2 Mg1 -111.24(10) . . . .
N2 P2 C1 P1 36.12(15) . . . .
C20 P2 C1 P1 -88.17(14) . . . .
C14 P2 C1 P1 159.27(13) . . . .
Mg1 P2 C1 P1 38.42(12) . . . .
N1 P1 C1 P2 -48.43(15) . . . .
C8 P1 C1 P2 -173.50(12) . . . .
C2 P1 C1 P2 77.38(14) . . . .
Mg1 P1 C1 P2 -38.73(12) . . . .
N1 P1 C2 C3 29.40(17) . . . .
C1 P1 C2 C3 -95.93(16) . . . .
C8 P1 C2 C3 150.73(15) . . . .
Mg1 P1 C2 C3 -7.83(17) . . . .
N1 P1 C2 C7 -160.97(13) . . . .
C1 P1 C2 C7 73.70(15) . . . .
C8 P1 C2 C7 -39.63(15) . . . .
Mg1 P1 C2 C7 161.81(12) . . . .
C7 C2 C3 C4 0.0(3) . . . .
P1 C2 C3 C4 169.64(16) . . . .
C2 C3 C4 C5 -0.1(3) . . . .
C3 C4 C5 C6 0.2(4) . . . .
C4 C5 C6 C7 -0.2(3) . . . .
C5 C6 C7 C2 0.0(3) . . . .
C3 C2 C7 C6 0.1(3) . . . .
P1 C2 C7 C6 -169.97(15) . . . .
N1 P1 C8 C13 -115.24(16) . . . .
C1 P1 C8 C13 8.98(18) . . . .
C2 P1 C8 C13 123.81(16) . . . .
Mg1 P1 C8 C13 -83.71(17) . . . .
N1 P1 C8 C9 65.10(16) . . . .
C1 P1 C8 C9 -170.67(14) . . . .
C2 P1 C8 C9 -55.84(16) . . . .
Mg1 P1 C8 C9 96.64(15) . . . .
C13 C8 C9 C10 -0.8(3) . . . .
P1 C8 C9 C10 178.89(16) . . . .
C8 C9 C10 C11 0.1(3) . . . .
C9 C10 C11 C12 0.4(4) . . . .
C10 C11 C12 C13 -0.1(4) . . . .
C9 C8 C13 C12 1.1(3) . . . .
P1 C8 C13 C12 -178.59(17) . . . .
C11 C12 C13 C8 -0.6(4) . . . .
N2 P2 C14 C19 -118.10(16) . . . .
C1 P2 C14 C19 121.75(16) . . . .
C20 P2 C14 C19 0.93(18) . . . .
Mg1 P2 C14 C19 -153.92(14) . . . .
N2 P2 C14 C15 62.83(15) . . . .
C1 P2 C14 C15 -57.32(15) . . . .
C20 P2 C14 C15 -178.14(14) . . . .
Mg1 P2 C14 C15 27.02(16) . . . .
C19 C14 C15 C16 0.9(3) . . . .
P2 C14 C15 C16 -179.97(16) . . . .
C14 C15 C16 C17 0.4(3) . . . .
C15 C16 C17 C18 -1.4(4) . . . .
C16 C17 C18 C19 0.9(4) . . . .
C15 C14 C19 C18 -1.4(3) . . . .
P2 C14 C19 C18 179.59(17) . . . .
C17 C18 C19 C14 0.5(3) . . . .
N2 P2 C20 C25 -116.76(14) . . . .
C1 P2 C20 C25 8.49(16) . . . .
C14 P2 C20 C25 120.03(14) . . . .
Mg1 P2 C20 C25 -87.01(14) . . . .
N2 P2 C20 C21 59.90(15) . . . .
C1 P2 C20 C21 -174.84(13) . . . .
C14 P2 C20 C21 -63.30(15) . . . .
Mg1 P2 C20 C21 89.66(14) . . . .
C25 C20 C21 C22 -0.2(3) . . . .
P2 C20 C21 C22 -176.84(14) . . . .
C20 C21 C22 C23 0.7(3) . . . .
C21 C22 C23 C24 -0.5(3) . . . .
C22 C23 C24 C25 -0.3(3) . . . .
C23 C24 C25 C20 0.9(3) . . . .
C21 C20 C25 C24 -0.6(3) . . . .
P2 C20 C25 C24 176.14(14) . . . .
P1 N1 C26 C31 -112.17(16) . . . .
Mg1 N1 C26 C31 90.25(15) . . . .
P1 N1 C26 C27 73.64(18) . . . .
Mg1 N1 C26 C27 -83.95(16) . . . .
C31 C26 C27 C28 4.2(2) . . . .
N1 C26 C27 C28 178.46(15) . . . .
C31 C26 C27 C32 -170.93(16) . . . .
N1 C26 C27 C32 3.3(2) . . . .
C26 C27 C28 C29 -3.1(3) . . . .
C32 C27 C28 C29 172.25(19) . . . .
C27 C28 C29 C30 -0.1(3) . . . .
C28 C29 C30 C31 2.2(3) . . . .
C29 C30 C31 C26 -1.0(3) . . . .
C29 C30 C31 C35 179.04(19) . . . .
C27 C26 C31 C30 -2.3(2) . . . .
N1 C26 C31 C30 -176.50(15) . . . .
C27 C26 C31 C35 177.71(16) . . . .
N1 C26 C31 C35 3.5(2) . . . .
C28 C27 C32 C34 42.6(3) . . . .
C26 C27 C32 C34 -142.21(19) . . . .
C28 C27 C32 C33 -81.1(2) . . . .
C26 C27 C32 C33 94.1(2) . . . .
C30 C31 C35 C36 49.4(2) . . . .
C26 C31 C35 C36 -130.6(2) . . . .
C30 C31 C35 C37 -75.6(2) . . . .
C26 C31 C35 C37 104.4(2) . . . .
P2 N2 C38 C43 92.19(17) . . . .
Mg1 N2 C38 C43 -76.77(17) . . . .
P2 N2 C38 C39 -91.10(18) . . . .
Mg1 N2 C38 C39 99.94(16) . . . .
C43 C38 C39 C40 -2.6(3) . . . .
N2 C38 C39 C40 -179.33(16) . . . .
C43 C38 C39 C44 175.51(16) . . . .
N2 C38 C39 C44 -1.2(3) . . . .
C38 C39 C40 C41 0.7(3) . . . .
C44 C39 C40 C41 -177.5(2) . . . .
C39 C40 C41 C42 1.3(4) . . . .
C40 C41 C42 C43 -1.4(4) . . . .
C41 C42 C43 C38 -0.5(3) . . . .
C41 C42 C43 C47 177.3(2) . . . .
C39 C38 C43 C42 2.6(3) . . . .
N2 C38 C43 C42 179.28(17) . . . .
C39 C38 C43 C47 -175.19(17) . . . .
N2 C38 C43 C47 1.5(3) . . . .
C40 C39 C44 C46 -54.4(2) . . . .
C38 C39 C44 C46 127.5(2) . . . .
C40 C39 C44 C45 70.3(2) . . . .
C38 C39 C44 C45 -107.8(2) . . . .
C42 C43 C47 C48 -81.2(2) . . . .
C38 C43 C47 C48 96.6(2) . . . .
C42 C43 C47 C49 42.9(3) . . . .
C38 C43 C47 C49 -139.37(19) . . . .
Mg1 C50 C51 C52 -175.2(3) . . . .
C50 C51 C52 C53 175.5(4) . . . .
