#------------------------------------------------------------------------------
#$Date: 2019-12-09 12:31:12 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556480.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_1556480
loop_
_publ_author_name
'Koch, A.'
'Krieck, S.'
'Gorls, H.'
'Westerhausen, M.'
_publ_section_title
;
 Reduction of Bromo- and Iodo-2,6-bis(diphenylphosphanylmethyl)benzene
 with Magnesium and Calcium
;
_journal_name_full               Inorganics
_journal_page_first              39
_journal_paper_doi               10.3390/inorganics4040039
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C64 H54 Mg P4'
_chemical_formula_sum            'C64 H54 Mg P4'
_chemical_formula_weight         971.26
_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   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.828(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4695(2)
_cell_length_b                   20.0948(3)
_cell_length_c                   20.8722(3)
_cell_measurement_reflns_used    34467
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      1.890
_cell_volume                     5229.45(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         11953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0576
_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)+(0.0399P)²+6.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10279
_reflns_number_total             11953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            inorganics-2016-4-39.cif
_cod_data_source_block           FO5377
_cod_original_cell_volume        5229.44(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556480
_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   0.989
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.75461(7) 0.83115(4) 0.71459(4) 0.02129(18) Uani 1 1 d . . . . .
P1 P 0.67871(5) 0.74519(3) 0.80183(3) 0.02113(14) Uani 1 1 d . . . . .
P2 P 0.63169(5) 0.94490(3) 0.66118(3) 0.02144(14) Uani 1 1 d . . . . .
P3 P 0.87673(5) 0.72196(3) 0.66629(3) 0.01998(14) Uani 1 1 d . . . . .
P4 P 0.82444(5) 0.91811(3) 0.80381(3) 0.02101(14) Uani 1 1 d . . . . .
C1 C 0.6107(2) 0.79060(12) 0.66725(12) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.5589(2) 0.82269(13) 0.61544(12) 0.0239(5) Uani 1 1 d . . . . .
C3 C 0.4670(2) 0.79677(15) 0.58554(14) 0.0321(6) Uani 1 1 d . . . . .
H3 H 0.433(2) 0.8201(16) 0.5491(15) 0.028(8) Uiso 1 1 d . . . . .
C4 C 0.4241(3) 0.73752(16) 0.60676(14) 0.0353(7) Uani 1 1 d . . . . .
H4 H 0.360(3) 0.7213(17) 0.5873(16) 0.039(9) Uiso 1 1 d . . . . .
C5 C 0.4722(2) 0.70392(14) 0.65751(13) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.443(2) 0.6610(16) 0.6762(15) 0.030(8) Uiso 1 1 d . . . . .
C6 C 0.5643(2) 0.72978(13) 0.68720(12) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.6125(2) 0.69056(13) 0.74265(12) 0.0228(5) Uani 1 1 d . . . . .
H7B H 0.557(2) 0.6658(16) 0.7641(15) 0.029(8) Uiso 1 1 d . . . . .
H7A H 0.670(2) 0.6606(16) 0.7275(14) 0.028(8) Uiso 1 1 d . . . . .
C8 C 0.5670(2) 0.77805(12) 0.84836(13) 0.0232(5) Uani 1 1 d . . . . .
C9 C 0.4804(2) 0.80837(15) 0.81674(14) 0.0313(6) Uani 1 1 d . . . . .
H9 H 0.477(2) 0.8113(15) 0.7708(14) 0.021(7) Uiso 1 1 d . . . . .
C10 C 0.3999(2) 0.83887(16) 0.85121(16) 0.0365(7) Uani 1 1 d . . . . .
H10 H 0.344(3) 0.8576(17) 0.8278(16) 0.037(9) Uiso 1 1 d . . . . .
C11 C 0.4044(3) 0.84005(15) 0.91744(16) 0.0353(7) Uani 1 1 d . . . . .
H11 H 0.347(3) 0.8608(19) 0.9407(18) 0.049(10) Uiso 1 1 d . . . . .
C12 C 0.4906(3) 0.81061(15) 0.94920(15) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.493(2) 0.8119(14) 0.9955(14) 0.018(7) Uiso 1 1 d . . . . .
C13 C 0.5716(2) 0.77976(14) 0.91511(14) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.631(2) 0.7585(15) 0.9376(14) 0.026(8) Uiso 1 1 d . . . . .
C14 C 0.7448(2) 0.68836(13) 0.85814(12) 0.0232(5) Uani 1 1 d . . . . .
C15 C 0.7034(2) 0.62604(15) 0.87332(16) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.641(3) 0.6110(18) 0.8528(16) 0.040(9) Uiso 1 1 d . . . . .
C16 C 0.7550(3) 0.58630(16) 0.91872(18) 0.0400(8) Uani 1 1 d . . . . .
H16 H 0.727(3) 0.545(2) 0.9293(17) 0.048(10) Uiso 1 1 d . . . . .
C17 C 0.8484(3) 0.60747(15) 0.94862(15) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.884(3) 0.5805(17) 0.9824(16) 0.035(9) Uiso 1 1 d . . . . .
C18 C 0.8907(3) 0.66892(16) 0.93258(15) 0.0363(7) Uani 1 1 d . . . . .
H18 H 0.955(3) 0.6828(18) 0.9504(17) 0.041(10) Uiso 1 1 d . . . . .
C19 C 0.8396(2) 0.70899(14) 0.88769(14) 0.0305(6) Uani 1 1 d . . . . .
H19 H 0.872(3) 0.7508(18) 0.8776(16) 0.042(9) Uiso 1 1 d . . . . .
C20 C 0.5994(2) 0.88951(14) 0.59270(13) 0.0262(6) Uani 1 1 d . . . . .
H20B H 0.667(2) 0.8866(15) 0.5701(14) 0.026(8) Uiso 1 1 d . . . . .
H20A H 0.546(3) 0.9112(16) 0.5638(15) 0.031(8) Uiso 1 1 d . . . . .
C21 C 0.5023(2) 0.96602(13) 0.69551(13) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.5035(3) 1.00536(14) 0.75085(14) 0.0302(6) Uani 1 1 d . . . . .
H22 H 0.572(3) 1.0230(18) 0.7666(16) 0.041(9) Uiso 1 1 d . . . . .
C23 C 0.4093(3) 1.01960(17) 0.78288(15) 0.0395(8) Uani 1 1 d . . . . .
H23 H 0.406(3) 1.0443(18) 0.8216(17) 0.043(10) Uiso 1 1 d . . . . .
C24 C 0.3136(3) 0.99377(19) 0.76112(17) 0.0452(9) Uani 1 1 d . . . . .
H24 H 0.247(2) 1.0044(13) 0.7845(12) 0.010(6) Uiso 1 1 d . . . . .
C25 C 0.3112(3) 0.9542(2) 0.7068(2) 0.0484(9) Uani 1 1 d . . . . .
H25 H 0.258(3) 0.935(2) 0.694(2) 0.060(13) Uiso 1 1 d . . . . .
C26 C 0.4048(2) 0.94117(16) 0.67386(16) 0.0352(7) Uani 1 1 d . . . . .
H26 H 0.404(3) 0.9179(17) 0.6382(16) 0.036(9) Uiso 1 1 d . . . . .
C27 C 0.6697(2) 1.02048(13) 0.61786(12) 0.0244(5) Uani 1 1 d . . . . .
C28 C 0.7690(2) 1.02065(14) 0.58760(13) 0.0261(5) Uani 1 1 d . . . . .
H28 H 0.810(3) 0.9797(17) 0.5911(15) 0.032(8) Uiso 1 1 d . . . . .
C29 C 0.8035(2) 1.07598(15) 0.55356(13) 0.0312(6) Uani 1 1 d . . . . .
H29 H 0.874(3) 1.0737(17) 0.5313(16) 0.043(9) Uiso 1 1 d . . . . .
C30 C 0.7390(3) 1.13205(15) 0.54991(15) 0.0362(7) Uani 1 1 d . . . . .
H30 H 0.761(3) 1.1713(17) 0.5274(15) 0.034(8) Uiso 1 1 d . . . . .
C31 C 0.6408(3) 1.13279(16) 0.57961(16) 0.0406(8) Uani 1 1 d . . . . .
H31 H 0.596(3) 1.1715(19) 0.5786(17) 0.046(10) Uiso 1 1 d . . . . .
C32 C 0.6062(3) 1.07741(15) 0.61331(15) 0.0341(7) Uani 1 1 d . . . . .
H32 H 0.541(3) 1.0758(18) 0.6350(17) 0.044(10) Uiso 1 1 d . . . . .
C33 C 0.89804(19) 0.87362(12) 0.67198(12) 0.0206(5) Uani 1 1 d . . . . .
C34 C 0.9484(2) 0.84350(13) 0.61929(12) 0.0217(5) Uani 1 1 d . . . . .
C35 C 1.0326(2) 0.87331(15) 0.58732(13) 0.0281(6) Uani 1 1 d . . . . .
H35 H 1.067(2) 0.8509(16) 0.5530(15) 0.029(8) Uiso 1 1 d . . . . .
C36 C 1.0706(2) 0.93516(16) 0.60694(14) 0.0320(6) Uani 1 1 d . . . . .
H36 H 1.129(3) 0.9529(17) 0.5861(15) 0.036(9) Uiso 1 1 d . . . . .
C37 C 1.0260(2) 0.96584(14) 0.65970(13) 0.0271(6) Uani 1 1 d . . . . .
H37 H 1.055(2) 1.0085(16) 0.6741(14) 0.025(7) Uiso 1 1 d . . . . .
C38 C 0.9411(2) 0.93562(13) 0.69162(12) 0.0224(5) Uani 1 1 d . . . . .
C39 C 0.9111(2) 0.77480(13) 0.59728(12) 0.0228(5) Uani 1 1 d . . . . .
H39B H 0.963(2) 0.7529(15) 0.5709(14) 0.023(7) Uiso 1 1 d . . . . .
H39A H 0.841(3) 0.7764(16) 0.5715(15) 0.032(8) Uiso 1 1 d . . . . .
C40 C 0.8383(2) 0.64491(13) 0.62512(12) 0.0222(5) Uani 1 1 d . . . . .
C41 C 0.7432(2) 0.64469(14) 0.58855(13) 0.0269(6) Uani 1 1 d . . . . .
H41 H 0.703(2) 0.6854(16) 0.5850(15) 0.030(8) Uiso 1 1 d . . . . .
C42 C 0.7097(2) 0.58805(15) 0.55664(14) 0.0315(6) Uani 1 1 d . . . . .
H42 H 0.640(3) 0.5883(18) 0.5286(17) 0.048(10) Uiso 1 1 d . . . . .
C43 C 0.7696(3) 0.53003(15) 0.56049(14) 0.0332(6) Uani 1 1 d . . . . .
H43 H 0.744(3) 0.4905(19) 0.5368(17) 0.044(10) Uiso 1 1 d . . . . .
C44 C 0.8630(3) 0.52908(14) 0.59662(15) 0.0341(7) Uani 1 1 d . . . . .
H44 H 0.905(3) 0.4875(18) 0.5983(16) 0.041(9) Uiso 1 1 d . . . . .
C45 C 0.8974(2) 0.58593(14) 0.62869(14) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.961(3) 0.5847(17) 0.6562(16) 0.039(9) Uiso 1 1 d . . . . .
C46 C 1.0052(2) 0.70208(13) 0.70446(13) 0.0257(5) Uani 1 1 d . . . . .
C47 C 1.0027(3) 0.66283(15) 0.75959(14) 0.0344(7) Uani 1 1 d . . . . .
H47 H 0.932(3) 0.6458(17) 0.7708(16) 0.038(9) Uiso 1 1 d . . . . .
C48 C 1.0963(3) 0.64857(18) 0.79345(17) 0.0459(9) Uani 1 1 d . . . . .
H48 H 1.092(4) 0.622(2) 0.834(2) 0.071(13) Uiso 1 1 d . . . . .
C49 C 1.1931(3) 0.6738(2) 0.77385(19) 0.0537(11) Uani 1 1 d . . . . .
H49 H 1.258(3) 0.6631(19) 0.7952(18) 0.050(10) Uiso 1 1 d . . . . .
C50 C 1.1965(3) 0.7137(2) 0.7198(2) 0.0510(10) Uani 1 1 d . . . . .
H50 H 1.255(3) 0.732(2) 0.7101(19) 0.051(11) Uiso 1 1 d . . . . .
C51 C 1.1034(2) 0.72748(17) 0.68493(16) 0.0358(7) Uani 1 1 d . . . . .
H51 H 1.108(3) 0.7529(17) 0.6480(16) 0.035(9) Uiso 1 1 d . . . . .
C52 C 0.8945(2) 0.97327(13) 0.74767(13) 0.0244(5) Uani 1 1 d . . . . .
H52B H 0.839(2) 1.0048(16) 0.7309(14) 0.028(8) Uiso 1 1 d . . . . .
H52A H 0.953(3) 1.0011(16) 0.7703(15) 0.030(8) Uiso 1 1 d . . . . .
C53 C 0.7499(2) 0.97514(12) 0.85456(12) 0.0231(5) Uani 1 1 d . . . . .
C54 C 0.7852(2) 1.03948(14) 0.86873(16) 0.0330(7) Uani 1 1 d . . . . .
H54 H 0.848(3) 1.0567(18) 0.8539(16) 0.042(9) Uiso 1 1 d . . . . .
C55 C 0.7234(3) 1.08125(15) 0.90584(17) 0.0379(7) Uani 1 1 d . . . . .
H55 H 0.750(3) 1.125(2) 0.9148(18) 0.052(11) Uiso 1 1 d . . . . .
C56 C 0.6255(2) 1.05992(15) 0.92900(14) 0.0309(6) Uani 1 1 d . . . . .
H56 H 0.579(3) 1.0918(17) 0.9554(15) 0.036(9) Uiso 1 1 d . . . . .
C57 C 0.5906(3) 0.99611(15) 0.91590(14) 0.0305(6) Uani 1 1 d . . . . .
H57 H 0.523(3) 0.9823(15) 0.9278(14) 0.026(8) Uiso 1 1 d . . . . .
C58 C 0.6529(2) 0.95396(14) 0.87891(13) 0.0270(6) Uani 1 1 d . . . . .
H58 H 0.627(3) 0.9112(18) 0.8699(15) 0.037(9) Uiso 1 1 d . . . . .
C59 C 0.9315(2) 0.88723(12) 0.85693(13) 0.0235(5) Uani 1 1 d . . . . .
C60 C 0.9251(2) 0.89143(14) 0.92336(14) 0.0283(6) Uani 1 1 d . . . . .
H60 H 0.868(2) 0.9136(15) 0.9413(14) 0.023(7) Uiso 1 1 d . . . . .
C61 C 1.0037(3) 0.86300(16) 0.96266(15) 0.0348(7) Uani 1 1 d . . . . .
H61 H 0.999(3) 0.8684(18) 1.0079(17) 0.043(10) Uiso 1 1 d . . . . .
C62 C 1.0890(3) 0.82953(16) 0.93607(16) 0.0351(7) Uani 1 1 d . . . . .
H62 H 1.143(3) 0.8108(18) 0.9621(17) 0.047(10) Uiso 1 1 d . . . . .
C63 C 1.0961(2) 0.82422(16) 0.87034(16) 0.0344(7) Uani 1 1 d . . . . .
H63 H 1.149(3) 0.8040(17) 0.8548(15) 0.031(8) Uiso 1 1 d . . . . .
C64 C 1.0181(2) 0.85266(14) 0.83077(14) 0.0289(6) Uani 1 1 d . . . . .
H64 H 1.023(3) 0.8498(16) 0.7843(16) 0.034(9) Uiso 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 0.0033 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'
P P 0.1023 0.0942 '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
C33 Mg1 C1 129.18(10) . .
C33 Mg1 P4 76.65(7) . .
C1 Mg1 P4 143.91(7) . .
C33 Mg1 P1 145.56(8) . .
C1 Mg1 P1 76.88(7) . .
P4 Mg1 P1 93.55(3) . .
C33 Mg1 P3 73.32(7) . .
C1 Mg1 P3 89.57(7) . .
P4 Mg1 P3 124.98(4) . .
P1 Mg1 P3 86.58(3) . .
C33 Mg1 P2 88.14(7) . .
C1 Mg1 P2 72.63(7) . .
P4 Mg1 P2 85.40(3) . .
P1 Mg1 P2 124.40(4) . .
P3 Mg1 P2 137.24(4) . .
C14 P1 C8 102.92(12) . .
C14 P1 C7 104.65(12) . .
C8 P1 C7 103.51(12) . .
C14 P1 Mg1 132.59(9) . .
C8 P1 Mg1 113.87(9) . .
C7 P1 Mg1 95.02(9) . .
C21 P2 C27 103.71(12) . .
C21 P2 C20 105.04(13) . .
C27 P2 C20 99.91(12) . .
C21 P2 Mg1 119.18(9) . .
C27 P2 Mg1 133.57(9) . .
C20 P2 Mg1 86.11(9) . .
C46 P3 C40 104.01(12) . .
C46 P3 C39 104.77(13) . .
C40 P3 C39 100.51(11) . .
C46 P3 Mg1 118.85(9) . .
C40 P3 Mg1 132.57(9) . .
C39 P3 Mg1 87.97(9) . .
C53 P4 C59 103.56(12) . .
C53 P4 C52 103.98(12) . .
C59 P4 C52 103.94(12) . .
C53 P4 Mg1 130.36(9) . .
C59 P4 Mg1 115.15(9) . .
C52 P4 Mg1 95.87(9) . .
C2 C1 C6 115.8(2) . .
C2 C1 Mg1 122.64(18) . .
C6 C1 Mg1 121.54(19) . .
C3 C2 C1 122.5(2) . .
C3 C2 C20 117.8(2) . .
C1 C2 C20 119.7(2) . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 119.6(18) . .
C2 C3 H3 120.6(18) . .
C3 C4 C5 120.0(3) . .
C3 C4 H4 119(2) . .
C5 C4 H4 121(2) . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 123.4(18) . .
C6 C5 H5 116.4(17) . .
C5 C6 C1 121.8(2) . .
C5 C6 C7 117.4(2) . .
C1 C6 C7 120.8(2) . .
C6 C7 P1 111.80(18) . .
C6 C7 H7B 110.2(18) . .
P1 C7 H7B 108.2(18) . .
C6 C7 H7A 110.7(18) . .
P1 C7 H7A 104.8(18) . .
H7B C7 H7A 111(3) . .
C13 C8 C9 118.8(2) . .
C13 C8 P1 121.2(2) . .
C9 C8 P1 119.7(2) . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 117.9(17) . .
C8 C9 H9 121.4(17) . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 123(2) . .
C9 C10 H10 117(2) . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 119(2) . .
C12 C11 H11 121(2) . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 118.6(17) . .
C13 C12 H12 120.8(17) . .
C12 C13 C8 120.2(3) . .
C12 C13 H13 120.2(18) . .
C8 C13 H13 119.6(18) . .
C19 C14 C15 118.9(3) . .
C19 C14 P1 118.2(2) . .
C15 C14 P1 122.9(2) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 120(2) . .
C14 C15 H15 120(2) . .
C17 C16 C15 120.7(3) . .
C17 C16 H16 119(2) . .
C15 C16 H16 120(2) . .
C16 C17 C18 119.2(3) . .
C16 C17 H17 121(2) . .
C18 C17 H17 120(2) . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 119(2) . .
C17 C18 H18 120(2) . .
C18 C19 C14 120.5(3) . .
C18 C19 H19 118(2) . .
C14 C19 H19 122(2) . .
C2 C20 P2 111.16(18) . .
C2 C20 H20B 113.2(18) . .
P2 C20 H20B 103.2(18) . .
C2 C20 H20A 111.0(19) . .
P2 C20 H20A 110.0(18) . .
H20B C20 H20A 108(2) . .
C26 C21 C22 118.2(3) . .
C26 C21 P2 124.4(2) . .
C22 C21 P2 117.2(2) . .
C23 C22 C21 121.0(3) . .
C23 C22 H22 120(2) . .
C21 C22 H22 119(2) . .
C24 C23 C22 120.0(3) . .
C24 C23 H23 116(2) . .
C22 C23 H23 124(2) . .
C23 C24 C25 119.8(3) . .
C23 C24 H24 119.1(15) . .
C25 C24 H24 121.2(15) . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 123(3) . .
C26 C25 H25 116(3) . .
C21 C26 C25 120.8(3) . .
C21 C26 H26 118(2) . .
C25 C26 H26 121(2) . .
C32 C27 C28 118.2(3) . .
C32 C27 P2 124.3(2) . .
C28 C27 P2 117.5(2) . .
C29 C28 C27 121.0(3) . .
C29 C28 H28 123.2(19) . .
C27 C28 H28 115.8(19) . .
C30 C29 C28 119.7(3) . .
C30 C29 H29 122(2) . .
C28 C29 H29 119(2) . .
C31 C30 C29 120.1(3) . .
C31 C30 H30 118(2) . .
C29 C30 H30 122(2) . .
C30 C31 C32 120.2(3) . .
C30 C31 H31 121(2) . .
C32 C31 H31 118(2) . .
C31 C32 C27 120.8(3) . .
C31 C32 H32 123(2) . .
C27 C32 H32 116(2) . .
C34 C33 C38 115.6(2) . .
C34 C33 Mg1 121.74(18) . .
C38 C33 Mg1 122.41(18) . .
C35 C34 C33 122.5(2) . .
C35 C34 C39 118.4(2) . .
C33 C34 C39 119.1(2) . .
C34 C35 C36 120.1(3) . .
C34 C35 H35 120.8(19) . .
C36 C35 H35 119.1(19) . .
C37 C36 C35 119.5(3) . .
C37 C36 H36 122(2) . .
C35 C36 H36 118(2) . .
C36 C37 C38 120.1(2) . .
C36 C37 H37 119.0(17) . .
C38 C37 H37 120.9(17) . .
C37 C38 C33 122.1(2) . .
C37 C38 C52 116.9(2) . .
C33 C38 C52 121.0(2) . .
C34 C39 P3 111.04(17) . .
C34 C39 H39B 112.3(18) . .
P3 C39 H39B 110.4(17) . .
C34 C39 H39A 112.7(18) . .
P3 C39 H39A 102.9(18) . .
H39B C39 H39A 107(2) . .
C45 C40 C41 117.9(2) . .
C45 C40 P3 123.9(2) . .
C41 C40 P3 118.2(2) . .
C42 C41 C40 120.9(3) . .
C42 C41 H41 120.8(19) . .
C40 C41 H41 118.2(19) . .
C41 C42 C43 120.4(3) . .
C41 C42 H42 121(2) . .
C43 C42 H42 119(2) . .
C44 C43 C42 119.6(3) . .
C44 C43 H43 122(2) . .
C42 C43 H43 119(2) . .
C43 C44 C45 120.3(3) . .
C43 C44 H44 118(2) . .
C45 C44 H44 121(2) . .
C44 C45 C40 120.9(3) . .
C44 C45 H45 120(2) . .
C40 C45 H45 119(2) . .
C51 C46 C47 118.5(3) . .
C51 C46 P3 124.2(2) . .
C47 C46 P3 117.1(2) . .
C48 C47 C46 120.6(3) . .
C48 C47 H47 124(2) . .
C46 C47 H47 115(2) . .
C49 C48 C47 120.5(3) . .
C49 C48 H48 120(3) . .
C47 C48 H48 119(3) . .
C48 C49 C50 119.5(3) . .
C48 C49 H49 122(2) . .
C50 C49 H49 119(2) . .
C49 C50 C51 120.4(4) . .
C49 C50 H50 119(3) . .
C51 C50 H50 120(3) . .
C50 C51 C46 120.4(3) . .
C50 C51 H51 119(2) . .
C46 C51 H51 120(2) . .
C38 C52 P4 112.40(18) . .
C38 C52 H52B 108.5(17) . .
P4 C52 H52B 105.7(17) . .
C38 C52 H52A 110.5(17) . .
P4 C52 H52A 112.0(17) . .
H52B C52 H52A 107(3) . .
C58 C53 C54 118.7(2) . .
C58 C53 P4 118.3(2) . .
C54 C53 P4 122.9(2) . .
C55 C54 C53 120.3(3) . .
C55 C54 H54 117(2) . .
C53 C54 H54 123(2) . .
C54 C55 C56 120.5(3) . .
C54 C55 H55 118(2) . .
C56 C55 H55 121(2) . .
C57 C56 C55 119.7(3) . .
C57 C56 H56 120.5(19) . .
C55 C56 H56 119.9(19) . .
C56 C57 C58 119.9(3) . .
C56 C57 H57 120.9(19) . .
C58 C57 H57 119.0(19) . .
C53 C58 C57 121.0(3) . .
C53 C58 H58 121(2) . .
C57 C58 H58 118(2) . .
C60 C59 C64 118.2(3) . .
C60 C59 P4 122.1(2) . .
C64 C59 P4 119.4(2) . .
C61 C60 C59 120.8(3) . .
C61 C60 H60 120.0(18) . .
C59 C60 H60 119.1(18) . .
C62 C61 C60 120.2(3) . .
C62 C61 H61 121(2) . .
C60 C61 H61 119(2) . .
C63 C62 C61 119.9(3) . .
C63 C62 H62 119(2) . .
C61 C62 H62 121(2) . .
C62 C63 C64 120.3(3) . .
C62 C63 H63 119(2) . .
C64 C63 H63 121(2) . .
C63 C64 C59 120.6(3) . .
C63 C64 H64 121.1(19) . .
C59 C64 H64 118.3(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 C33 2.183(3) .
Mg1 C1 2.193(3) .
Mg1 P4 2.6894(11) .
Mg1 P1 2.6916(11) .
Mg1 P3 2.8625(11) .
Mg1 P2 2.9609(11) .
P1 C14 1.827(3) .
P1 C8 1.833(3) .
P1 C7 1.839(3) .
P2 C21 1.825(3) .
P2 C27 1.833(3) .
P2 C20 1.851(3) .
P3 C46 1.823(3) .
P3 C40 1.831(3) .
P3 C39 1.845(3) .
P4 C53 1.824(3) .
P4 C59 1.831(3) .
P4 C52 1.843(3) .
C1 C2 1.408(4) .
C1 C6 1.417(3) .
C2 C3 1.397(4) .
C2 C20 1.514(4) .
C3 C4 1.381(4) .
C3 H3 0.98(3) .
C4 C5 1.385(4) .
C4 H4 0.95(3) .
C5 C6 1.397(4) .
C5 H5 1.02(3) .
C6 C7 1.517(4) .
C7 H7B 0.96(3) .
C7 H7A 0.99(3) .
C8 C13 1.394(4) .
C8 C9 1.397(4) .
C9 C10 1.387(4) .
C9 H9 0.96(3) .
C10 C11 1.383(5) .
C10 H10 0.92(3) .
C11 C12 1.387(5) .
C11 H11 0.97(4) .
C12 C13 1.390(4) .
C12 H12 0.97(3) .
C13 H13 0.97(3) .
C14 C19 1.389(4) .
C14 C15 1.392(4) .
C15 C16 1.390(4) .
C15 H15 0.93(4) .
C16 C17 1.381(5) .
C16 H16 0.92(4) .
C17 C18 1.386(4) .
C17 H17 0.99(3) .
C18 C19 1.384(4) .
C18 H18 0.92(4) .
C19 H19 0.96(4) .
C20 H20B 0.98(3) .
C20 H20A 0.99(3) .
C21 C26 1.385(4) .
C21 C22 1.400(4) .
C22 C23 1.390(4) .
C22 H22 0.98(4) .
C23 C24 1.373(5) .
C23 H23 0.95(4) .
C24 C25 1.385(6) .
C24 H24 0.99(3) .
C25 C26 1.388(5) .
C25 H25 0.81(4) .
C26 H26 0.88(3) .
C27 C32 1.393(4) .
C27 C28 1.399(4) .
C28 C29 1.391(4) .
C28 H28 0.97(3) .
C29 C30 1.385(4) .
C29 H29 1.01(4) .
C30 C31 1.381(5) .
C30 H30 0.96(3) .
C31 C32 1.389(4) .
C31 H31 0.96(4) .
C32 H32 0.94(4) .
C33 C34 1.411(4) .
C33 C38 1.415(3) .
C34 C35 1.388(4) .
C34 C39 1.525(4) .
C35 C36 1.390(4) .
C35 H35 0.96(3) .
C36 C37 1.385(4) .
C36 H36 0.93(3) .
C37 C38 1.398(4) .
C37 H37 0.98(3) .
C38 C52 1.516(4) .
C39 H39B 0.96(3) .
C39 H39A 1.02(3) .
C40 C45 1.397(4) .
C40 C41 1.400(4) .
C41 C42 1.381(4) .
C41 H41 0.96(3) .
C42 C43 1.386(4) .
C42 H42 1.04(4) .
C43 C44 1.379(5) .
C43 H43 0.98(4) .
C44 C45 1.389(4) .
C44 H44 0.99(4) .
C45 H45 0.98(3) .
C46 C51 1.393(4) .
C46 C47 1.396(4) .
C47 C48 1.386(5) .
C47 H47 0.98(4) .
C48 C49 1.376(6) .
C48 H48 1.01(4) .
C49 C50 1.386(6) .
C49 H49 0.94(4) .
C50 C51 1.389(5) .
C50 H50 0.85(4) .
C51 H51 0.93(3) .
C52 H52B 1.00(3) .
C52 H52A 1.03(3) .
C53 C58 1.385(4) .
C53 C54 1.396(4) .
C54 C55 1.384(4) .
C54 H54 0.92(4) .
C55 C56 1.387(4) .
C55 H55 0.95(4) .
C56 C57 1.381(4) .
C56 H56 1.03(3) .
C57 C58 1.391(4) .
C57 H57 0.92(3) .
C58 H58 0.94(3) .
C59 C60 1.392(4) .
C59 C64 1.402(4) .
C60 C61 1.391(4) .
C60 H60 0.93(3) .
C61 C62 1.381(4) .
C61 H61 0.95(4) .
C62 C63 1.380(5) .
C62 H62 0.94(4) .
C63 C64 1.389(4) .
C63 H63 0.85(3) .
C64 H64 0.97(3) .
