#------------------------------------------------------------------------------
#$Date: 2026-03-10 00:10:38 +0100 (Tue 10 de Mar de 2026) $
#$Revision: 305008 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135594.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_7135594
loop_
_publ_author_name
'Kubisz, Malte'
'Hadlington, Terrance John'
'Fernandez, Israel'
_publ_section_title
;
 Catalyst-free insertion of carbon monoxide into terminal Mg-C(sp3) bonds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00736H
_journal_year                    2026
_chemical_formula_moiety         'C39 H72 Mg N O P Si'
_chemical_formula_sum            'C39 H72 Mg N O P Si'
_chemical_formula_weight         654.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.90(3)
_cell_angle_beta                 98.20(3)
_cell_angle_gamma                90.40(3)
_cell_formula_units_Z            4
_cell_length_a                   10.130(2)
_cell_length_b                   20.640(4)
_cell_length_c                   21.160(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     4024.4(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            18476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.985
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       rod
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         18476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0777
_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)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8111
_reflns_number_total             18476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00736h2.cif
_cod_data_source_block           1_Cy
_cod_original_cell_volume        4024.4(16)
_cod_database_code               7135594
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.10448(11) 0.11926(6) 0.28781(6) 0.0354(3) Uani 1 1 d . . . . .
P2 P 0.34303(12) 0.64340(6) 0.35275(6) 0.0382(3) Uani 1 1 d . . . . .
Si1 Si 0.18329(12) 0.26185(6) 0.27678(6) 0.0348(3) Uani 1 1 d . . . . .
Si2 Si 0.29095(12) 0.77174(6) 0.30843(7) 0.0363(3) Uani 1 1 d . . . . .
Mg2 Mg 0.23053(14) 0.60453(8) 0.21640(7) 0.0359(3) Uani 1 1 d . . . . .
Mg1 Mg 0.32470(15) 0.11653(8) 0.23009(8) 0.0391(4) Uani 1 1 d . . . . .
O2 O 0.3502(3) 0.53669(16) 0.15083(15) 0.0416(7) Uani 1 1 d . . . . .
O1 O 0.2983(3) 0.03094(17) 0.13492(17) 0.0482(8) Uani 1 1 d . . . . .
N1 N 0.2728(3) 0.20686(18) 0.21780(18) 0.0341(8) Uani 1 1 d . . . . .
N2 N 0.2903(3) 0.70416(19) 0.22898(18) 0.0370(8) Uani 1 1 d . . . . .
C1 C 0.3072(4) 0.2087(2) 0.1553(2) 0.0336(9) Uani 1 1 d . . . . .
C40 C 0.3168(4) 0.7093(2) 0.1666(2) 0.0339(9) Uani 1 1 d . . . . .
C6 C 0.4407(4) 0.2253(2) 0.1514(2) 0.0386(10) Uani 1 1 d . . . . .
C65 C 0.2458(5) 0.6424(2) 0.4215(2) 0.0400(10) Uani 1 1 d . . . . .
H65 H 0.182515 0.680481 0.426999 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2892(5) 0.3059(2) 0.3663(2) 0.0419(10) Uani 1 1 d . . . . .
H13 H 0.346153 0.268782 0.372365 0.050 Uiso 1 1 calc R U . . .
C45 C 0.4501(5) 0.7114(2) 0.1528(2) 0.0387(10) Uani 1 1 d . . . . .
C41 C 0.2105(4) 0.7093(2) 0.1148(2) 0.0369(10) Uani 1 1 d . . . . .
C7 C 0.0645(5) 0.1675(2) 0.0908(2) 0.0421(11) Uani 1 1 d . . . . .
H7 H 0.050996 0.175468 0.139133 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1540(4) 0.1392(2) 0.3818(2) 0.0395(10) Uani 1 1 d . . . . .
H20 H 0.217444 0.182081 0.399893 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2092(4) 0.1891(2) 0.0939(2) 0.0376(10) Uani 1 1 d . . . . .
C58 C 0.3757(5) 0.7387(2) 0.3760(2) 0.0423(11) Uani 1 1 d . . . . .
H58A H 0.473404 0.749282 0.382865 0.051 Uiso 1 1 calc R U . . .
H58B H 0.344718 0.765099 0.420870 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0518(4) 0.0607(2) 0.2553(2) 0.0410(10) Uani 1 1 d . . . . .
H26 H -0.123691 0.087826 0.279812 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0930(5) 0.0429(2) 0.1776(2) 0.0434(11) Uani 1 1 d . . . . .
H31A H -0.105238 0.087239 0.170373 0.052 Uiso 1 1 calc R U . . .
H31B H -0.020208 0.019094 0.152585 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4743(5) 0.2214(3) 0.0876(3) 0.0479(12) Uani 1 1 d . . . . .
H5 H 0.564494 0.231505 0.085009 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0483(4) 0.2039(2) 0.2872(2) 0.0395(10) Uani 1 1 d . . . . .
H19A H 0.014545 0.230337 0.331253 0.047 Uiso 1 1 calc R U . . .
H19B H -0.027194 0.194152 0.248770 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0926(5) 0.3281(2) 0.2480(2) 0.0425(10) Uani 1 1 d . . . . .
H16 H 0.026439 0.299599 0.206104 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2491(5) 0.1872(2) 0.0326(2) 0.0458(11) Uani 1 1 d . . . . .
H3 H 0.183824 0.174495 -0.007947 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3682(5) 0.7099(2) 0.0386(2) 0.0435(11) Uani 1 1 d . . . . .
H43 H 0.385413 0.709643 -0.004501 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5496(5) 0.2497(3) 0.2144(3) 0.0441(11) Uani 1 1 d . . . . .
H10 H 0.509287 0.249286 0.254742 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2355(5) 0.0812(2) 0.3954(2) 0.0434(11) Uani 1 1 d . . . . .
H25A H 0.176907 0.037673 0.381171 0.052 Uiso 1 1 calc R U . . .
H25B H 0.309212 0.070013 0.367566 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5718(4) 0.7131(2) 0.2050(3) 0.0421(11) Uani 1 1 d . . . . .
H49 H 0.539605 0.715996 0.248511 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2397(5) 0.7086(2) 0.0514(2) 0.0419(11) Uani 1 1 d . . . . .
H42 H 0.168102 0.707226 0.016519 0.050 Uiso 1 1 calc R U . . .
C30 C -0.2214(5) -0.0043(3) 0.1469(3) 0.0497(12) Uani 1 1 d . . . . .
H30A H -0.240076 -0.016751 0.096160 0.060 Uiso 1 1 calc R U . . .
H30B H -0.296874 0.021452 0.167659 0.060 Uiso 1 1 calc R U . . .
C44 C 0.4734(5) 0.7115(2) 0.0894(2) 0.0441(11) Uani 1 1 d . . . . .
H44 H 0.562663 0.712586 0.080798 0.053 Uiso 1 1 calc R U . . .
C71 C 0.0363(5) 0.5504(3) 0.1874(2) 0.0464(11) Uani 1 1 d . . . . .
H71A H 0.025165 0.532107 0.223285 0.056 Uiso 1 1 calc R U . . .
H71B H -0.029549 0.586408 0.191097 0.056 Uiso 1 1 calc R U . . .
C59 C 0.5102(5) 0.6129(2) 0.3750(2) 0.0429(11) Uani 1 1 d . . . . .
H59 H 0.546758 0.643199 0.424420 0.051 Uiso 1 1 calc R U . . .
C75 C 0.3349(5) 0.5261(3) 0.0776(2) 0.0450(11) Uani 1 1 d . . . . .
H75A H 0.382110 0.565293 0.072011 0.054 Uiso 1 1 calc R U . . .
H75B H 0.239354 0.523123 0.057786 0.054 Uiso 1 1 calc R U . . .
C64 C 0.4989(5) 0.5362(2) 0.3680(2) 0.0440(11) Uani 1 1 d . . . . .
H64A H 0.455116 0.505840 0.320460 0.053 Uiso 1 1 calc R U . . .
H64B H 0.442274 0.532492 0.401105 0.053 Uiso 1 1 calc R U . . .
C78 C 0.3840(6) 0.4710(2) 0.1573(3) 0.0514(12) Uani 1 1 d . . . . .
H78A H 0.324500 0.459323 0.185228 0.062 Uiso 1 1 calc R U . . .
H78B H 0.477693 0.474773 0.180235 0.062 Uiso 1 1 calc R U . . .
C27 C -0.0437(5) -0.0073(2) 0.2684(3) 0.0456(11) Uani 1 1 d . . . . .
H27A H 0.031533 -0.033443 0.247701 0.055 Uiso 1 1 calc R U . . .
H27B H -0.025241 0.004880 0.319093 0.055 Uiso 1 1 calc R U . . .
C46 C 0.0659(4) 0.7110(3) 0.1257(2) 0.0440(11) Uani 1 1 d . . . . .
H46 H 0.061987 0.705722 0.170379 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3786(5) 0.2031(3) 0.0287(3) 0.0507(12) Uani 1 1 d . . . . .
H4 H 0.402312 0.201482 -0.013650 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0439(5) 0.1588(3) 0.4270(2) 0.0480(12) Uani 1 1 d . . . . .
H21A H -0.006317 0.196529 0.418723 0.058 Uiso 1 1 calc R U . . .
H21B H -0.019385 0.117251 0.413767 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3275(5) 0.6614(3) 0.4939(2) 0.0460(11) Uani 1 1 d . . . . .
H70A H 0.394992 0.626379 0.491499 0.055 Uiso 1 1 calc R U . . .
H70B H 0.375577 0.708207 0.509240 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3964(5) 0.8533(2) 0.3214(3) 0.0467(12) Uani 1 1 d . . . . .
H52 H 0.487498 0.837453 0.312449 0.056 Uiso 1 1 calc R U . . .
C66 C 0.1566(5) 0.5737(3) 0.3980(3) 0.0488(12) Uani 1 1 d . . . . .
H66A H 0.098004 0.565981 0.353670 0.059 Uiso 1 1 calc R U . . .
H66B H 0.213438 0.533292 0.389898 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6073(5) 0.6219(3) 0.3289(3) 0.0501(12) Uani 1 1 d . . . . .
H60A H 0.568238 0.595962 0.279425 0.060 Uiso 1 1 calc R U . . .
H60B H 0.619100 0.672408 0.337442 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2146(5) 0.3320(3) 0.4288(2) 0.0522(12) Uani 1 1 d . . . . .
H15A H 0.278723 0.344696 0.471714 0.078 Uiso 1 1 calc R U . . .
H15B H 0.150101 0.294609 0.425055 0.078 Uiso 1 1 calc R U . . .
H15C H 0.167148 0.373504 0.429563 0.078 Uiso 1 1 calc R U . . .
C69 C 0.2393(6) 0.6629(3) 0.5466(2) 0.0523(13) Uani 1 1 d . . . . .
H69A H 0.179711 0.702122 0.553439 0.063 Uiso 1 1 calc R U . . .
H69B H 0.296091 0.671964 0.591682 0.063 Uiso 1 1 calc R U . . .
C76 C 0.3968(6) 0.4572(3) 0.0425(3) 0.0565(13) Uani 1 1 d . . . . .
H76A H 0.494499 0.464788 0.045432 0.068 Uiso 1 1 calc R U . . .
H76B H 0.355981 0.433575 -0.006974 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2702(5) -0.0388(3) 0.1334(3) 0.0530(13) Uani 1 1 d . . . . .
H39A H 0.179375 -0.058105 0.108142 0.064 Uiso 1 1 calc R U . . .
H39B H 0.277199 -0.037309 0.181143 0.064 Uiso 1 1 calc R U . . .
C63 C 0.6370(5) 0.5099(3) 0.3826(3) 0.0509(12) Uani 1 1 d . . . . .
H63A H 0.676546 0.536646 0.431836 0.061 Uiso 1 1 calc R U . . .
H63B H 0.626826 0.459476 0.374800 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1722(5) -0.0544(3) 0.2377(3) 0.0551(13) Uani 1 1 d . . . . .
H28A H -0.160645 -0.098812 0.244823 0.066 Uiso 1 1 calc R U . . .
H28B H -0.245448 -0.030499 0.262255 0.066 Uiso 1 1 calc R U . . .
C54 C 0.3510(5) 0.8896(2) 0.2716(3) 0.0497(12) Uani 1 1 d . . . . .
H54A H 0.264600 0.909299 0.280732 0.075 Uiso 1 1 calc R U . . .
H54B H 0.342027 0.855071 0.223548 0.075 Uiso 1 1 calc R U . . .
H54C H 0.417435 0.927598 0.278926 0.075 Uiso 1 1 calc R U . . .
C72 C -0.0057(5) 0.4897(3) 0.1171(3) 0.0549(13) Uani 1 1 d . . . . .
H72A H 0.044504 0.448639 0.116859 0.066 Uiso 1 1 calc R U . . .
H72B H 0.021933 0.503576 0.080868 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4985(5) 0.0966(3) 0.2876(3) 0.0499(12) Uani 1 1 d . . . . .
H32A H 0.479198 0.052054 0.292902 0.060 Uiso 1 1 calc R U . . .
H32B H 0.570980 0.088371 0.259076 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3877(5) 0.3666(3) 0.3732(3) 0.0549(13) Uani 1 1 d . . . . .
H14A H 0.338615 0.408258 0.376672 0.082 Uiso 1 1 calc R U . . .
H14B H 0.432849 0.352068 0.332316 0.082 Uiso 1 1 calc R U . . .
H14C H 0.454331 0.377916 0.415073 0.082 Uiso 1 1 calc R U . . .
C29 C -0.2099(5) -0.0714(3) 0.1606(3) 0.0530(13) Uani 1 1 d . . . . .
H29A H -0.296399 -0.099817 0.142947 0.064 Uiso 1 1 calc R U . . .
H29B H -0.141296 -0.099755 0.135355 0.064 Uiso 1 1 calc R U . . .
C67 C 0.0699(5) 0.5775(3) 0.4534(3) 0.0528(13) Uani 1 1 d . . . . .
H67A H 0.005749 0.614310 0.457430 0.063 Uiso 1 1 calc R U . . .
H67B H 0.017979 0.531782 0.438628 0.063 Uiso 1 1 calc R U . . .
C68 C 0.1547(6) 0.5941(3) 0.5237(3) 0.0562(14) Uani 1 1 d . . . . .
H68A H 0.213697 0.555375 0.520823 0.067 Uiso 1 1 calc R U . . .
H68B H 0.096028 0.598016 0.558450 0.067 Uiso 1 1 calc R U . . .
C77 C 0.3653(6) 0.4145(3) 0.0837(3) 0.0527(12) Uani 1 1 d . . . . .
H77A H 0.428240 0.377125 0.079528 0.063 Uiso 1 1 calc R U . . .
H77B H 0.272605 0.393002 0.068671 0.063 Uiso 1 1 calc R U . . .
C56A C 0.027(2) 0.7411(10) 0.3195(12) 0.042(5) Uiso 0.511(13) 1 d . . P A 2
H56A H 0.056438 0.732458 0.361591 0.063 Uiso 0.511(13) 1 calc R U P A 2
H56B H 0.034208 0.698281 0.278470 0.063 Uiso 0.511(13) 1 calc R U P A 2
H56C H -0.065518 0.754010 0.318408 0.063 Uiso 0.511(13) 1 calc R U P A 2
C8 C 0.0307(5) 0.0895(3) 0.0459(3) 0.0507(12) Uani 1 1 d . . . . .
H8A H 0.039782 0.080246 -0.002243 0.076 Uiso 1 1 calc R U . . .
H8B H -0.061492 0.076697 0.048043 0.076 Uiso 1 1 calc R U . . .
H8C H 0.091891 0.061336 0.063159 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5524(5) 0.1524(3) 0.3596(3) 0.0533(13) Uani 1 1 d . . . . .
H33A H 0.481293 0.159764 0.388798 0.064 Uiso 1 1 calc R U . . .
H33B H 0.570362 0.197281 0.354739 0.064 Uiso 1 1 calc R U . . .
C61 C 0.7442(5) 0.5946(3) 0.3430(3) 0.0564(13) Uani 1 1 d . . . . .
H61A H 0.800835 0.597509 0.309645 0.068 Uiso 1 1 calc R U . . .
H61B H 0.788910 0.624613 0.390457 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2931(5) 0.1068(3) 0.4728(3) 0.0554(13) Uani 1 1 d . . . . .
H24A H 0.341908 0.068739 0.481119 0.066 Uiso 1 1 calc R U . . .
H24B H 0.357820 0.147673 0.485594 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3824(6) 0.0259(3) 0.0827(3) 0.0544(13) Uani 1 1 d . . . . .
H36A H 0.471270 0.050715 0.105104 0.065 Uiso 1 1 calc R U . . .
H36B H 0.340107 0.047023 0.050688 0.065 Uiso 1 1 calc R U . . .
C47 C -0.0253(5) 0.6516(3) 0.0678(3) 0.0642(15) Uani 1 1 d . . . . .
H47A H -0.026818 0.657192 0.023725 0.096 Uiso 1 1 calc R U . . .
H47B H -0.116076 0.653749 0.079089 0.096 Uiso 1 1 calc R U . . .
H47C H 0.008694 0.606006 0.063426 0.096 Uiso 1 1 calc R U . . .
C18 C 0.1787(5) 0.3732(3) 0.2245(3) 0.0517(13) Uani 1 1 d . . . . .
H18A H 0.120758 0.398207 0.201766 0.078 Uiso 1 1 calc R U . . .
H18B H 0.233649 0.342761 0.191765 0.078 Uiso 1 1 calc R U . . .
H18C H 0.236915 0.407466 0.265019 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6473(5) 0.6459(3) 0.1786(3) 0.0536(13) Uani 1 1 d . . . . .
H51A H 0.587633 0.604847 0.170304 0.080 Uiso 1 1 calc R U . . .
H51B H 0.724671 0.648892 0.213392 0.080 Uiso 1 1 calc R U . . .
H51C H 0.677741 0.640976 0.135096 0.080 Uiso 1 1 calc R U . . .
C9 C -0.0354(5) 0.2112(3) 0.0646(3) 0.0549(13) Uani 1 1 d . . . . .
H9A H -0.010593 0.261532 0.091160 0.082 Uiso 1 1 calc R U . . .
H9B H -0.125773 0.200189 0.070754 0.082 Uiso 1 1 calc R U . . .
H9C H -0.033253 0.199566 0.015237 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0084(5) 0.3766(3) 0.3021(3) 0.0535(13) Uani 1 1 d . . . . .
H17A H 0.068492 0.407676 0.343795 0.080 Uiso 1 1 calc R U . . .
H17B H -0.050969 0.347413 0.314706 0.080 Uiso 1 1 calc R U . . .
H17C H -0.045213 0.405165 0.281893 0.080 Uiso 1 1 calc R U . . .
C73 C -0.1568(6) 0.4657(3) 0.0964(3) 0.0610(15) Uani 1 1 d . . . . .
H73A H -0.209360 0.507300 0.101870 0.073 Uiso 1 1 calc R U . . .
H73B H -0.174767 0.432999 0.046880 0.073 Uiso 1 1 calc R U . . .
C50 C 0.6695(5) 0.7785(3) 0.2239(3) 0.0642(16) Uani 1 1 d . . . . .
H50A H 0.716288 0.772343 0.184682 0.096 Uiso 1 1 calc R U . . .
H50B H 0.734885 0.783691 0.264761 0.096 Uiso 1 1 calc R U . . .
H50C H 0.619103 0.820802 0.234235 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6037(6) 0.3260(3) 0.2325(3) 0.0600(14) Uani 1 1 d . . . . .
H12A H 0.646317 0.327633 0.194302 0.090 Uiso 1 1 calc R U . . .
H12B H 0.669428 0.341779 0.275124 0.090 Uiso 1 1 calc R U . . .
H12C H 0.529640 0.357104 0.239491 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6667(5) 0.2016(3) 0.2053(3) 0.0628(15) Uani 1 1 d . . . . .
H11A H 0.632567 0.152924 0.192677 0.094 Uiso 1 1 calc R U . . .
H11B H 0.729640 0.217182 0.248883 0.094 Uiso 1 1 calc R U . . .
H11C H 0.712499 0.204012 0.168369 0.094 Uiso 1 1 calc R U . . .
C62 C 0.7297(5) 0.5188(3) 0.3362(3) 0.0583(14) Uani 1 1 d . . . . .
H62A H 0.694615 0.488083 0.287268 0.070 Uiso 1 1 calc R U . . .
H62B H 0.818819 0.503568 0.348299 0.070 Uiso 1 1 calc R U . . .
C37 C 0.3952(6) -0.0514(3) 0.0442(3) 0.0646(15) Uani 1 1 d . . . . .
H37A H 0.484763 -0.060425 0.030271 0.077 Uiso 1 1 calc R U . . .
H37B H 0.326331 -0.071264 0.002163 0.077 Uiso 1 1 calc R U . . .
C48 C 0.0123(6) 0.7824(3) 0.1321(3) 0.0593(14) Uani 1 1 d . . . . .
H48A H 0.066984 0.820335 0.171044 0.089 Uiso 1 1 calc R U . . .
H48B H -0.080541 0.783273 0.140308 0.089 Uiso 1 1 calc R U . . .
H48C H 0.016423 0.789114 0.089025 0.089 Uiso 1 1 calc R U . . .
C23 C 0.1857(6) 0.1279(4) 0.5187(3) 0.0674(16) Uani 1 1 d . . . . .
H23A H 0.227945 0.146999 0.568108 0.081 Uiso 1 1 calc R U . . .
H23B H 0.126747 0.085902 0.510005 0.081 Uiso 1 1 calc R U . . .
C22 C 0.1015(6) 0.1842(3) 0.5040(3) 0.0649(15) Uani 1 1 d . . . . .
H22A H 0.027672 0.194579 0.531760 0.078 Uiso 1 1 calc R U . . .
H22B H 0.158338 0.228354 0.518340 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6801(5) 0.1366(3) 0.3986(3) 0.0633(15) Uani 1 1 d . . . . .
H34A H 0.752444 0.130534 0.370333 0.076 Uiso 1 1 calc R U . . .
H34B H 0.707543 0.177956 0.442745 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6669(6) 0.0727(4) 0.4149(3) 0.0718(17) Uani 1 1 d . . . . .
H35A H 0.589338 0.075575 0.438488 0.108 Uiso 1 1 calc R U . . .
H35B H 0.747901 0.070375 0.445114 0.108 Uiso 1 1 calc R U . . .
H35C H 0.654800 0.030376 0.371620 0.108 Uiso 1 1 calc R U . . .
C38 C 0.3744(6) -0.0827(3) 0.0963(4) 0.0747(18) Uani 1 1 d . . . . .
H38A H 0.342133 -0.132981 0.072714 0.090 Uiso 1 1 calc R U . . .
H38B H 0.458009 -0.078177 0.128699 0.090 Uiso 1 1 calc R U . . .
C74 C -0.2002(7) 0.4305(4) 0.1390(3) 0.082(2) Uani 1 1 d . . . . .
H74A H -0.149033 0.388978 0.133316 0.123 Uiso 1 1 calc R U . . .
H74B H -0.295608 0.415800 0.124218 0.123 Uiso 1 1 calc R U . . .
H74C H -0.184786 0.463150 0.187947 0.123 Uiso 1 1 calc R U . . .
C55 C 0.1220(10) 0.7917(6) 0.3438(7) 0.042(3) Uani 0.489(13) 1 d . . P A 1
H55 H 0.144677 0.809808 0.395547 0.050 Uiso 0.489(13) 1 calc R U P A 1
C53 C 0.4151(8) 0.9093(3) 0.3976(3) 0.085(2) Uani 1 1 d . . . . .
H53A H 0.479157 0.947535 0.402772 0.127 Uiso 1 1 calc R U . . .
H53B H 0.448954 0.887157 0.429543 0.127 Uiso 1 1 calc R U . . .
H53C H 0.329012 0.928465 0.408343 0.127 Uiso 1 1 calc R U . . .
C57 C 0.0467(10) 0.8498(5) 0.3276(6) 0.050(3) Uani 0.489(13) 1 d . . P A 1
H57A H 0.026070 0.835579 0.277202 0.074 Uiso 0.489(13) 1 calc R U P A 1
H57B H 0.102915 0.894024 0.348202 0.074 Uiso 0.489(13) 1 calc R U P A 1
H57C H -0.036607 0.856545 0.347261 0.074 Uiso 0.489(13) 1 calc R U P A 1
C57A C 0.1065(12) 0.8659(6) 0.3813(7) 0.068(4) Uiso 0.511(13) 1 d . . P A 2
H57D H 0.012934 0.877386 0.382213 0.101 Uiso 0.511(13) 1 calc R U P A 2
H57E H 0.158861 0.904667 0.378653 0.101 Uiso 0.511(13) 1 calc R U P A 2
H57F H 0.142119 0.859068 0.423628 0.101 Uiso 0.511(13) 1 calc R U P A 2
C55A C 0.1152(12) 0.8002(6) 0.3196(7) 0.046(3) Uiso 0.511(13) 1 d . . P A 2
H55A H 0.078188 0.809557 0.277802 0.055 Uiso 0.511(13) 1 calc R U P A 2
C56 C 0.025(2) 0.7260(10) 0.3215(9) 0.041(3) Uani 0.489(13) 1 d . . P A 1
H56D H -0.050135 0.738266 0.347527 0.061 Uiso 0.489(13) 1 calc R U P A 1
H56E H 0.072148 0.688800 0.331273 0.061 Uiso 0.489(13) 1 calc R U P A 1
H56F H -0.008482 0.709265 0.271682 0.061 Uiso 0.489(13) 1 calc R U P A 1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
C19 P1 C20 103.2(2) . . ?
C19 P1 C26 103.2(2) . . ?
C20 P1 C26 108.7(2) . . ?
C19 P1 Mg1 97.49(15) . . ?
C20 P1 Mg1 109.27(15) . . ?
C26 P1 Mg1 130.70(16) . . ?
C58 P2 C59 104.2(2) . . ?
C58 P2 C65 102.4(2) . . ?
C59 P2 C65 104.9(2) . . ?
C58 P2 Mg2 98.88(15) . . ?
C59 P2 Mg2 119.98(16) . . ?
C65 P2 Mg2 123.01(15) . . ?
N1 Si1 C16 114.33(19) . . ?
N1 Si1 C19 106.46(19) . . ?
C16 Si1 C19 106.1(2) . . ?
N1 Si1 C13 111.61(19) . . ?
C16 Si1 C13 111.9(2) . . ?
C19 Si1 C13 105.7(2) . . ?
N1 Si1 Mg1 34.95(11) . . ?
C16 Si1 Mg1 146.43(16) . . ?
C19 Si1 Mg1 80.98(15) . . ?
C13 Si1 Mg1 96.86(15) . . ?
N2 Si2 C52 113.6(2) . . ?
N2 Si2 C55A 110.5(4) . . ?
C52 Si2 C55A 106.4(4) . . ?
N2 Si2 C58 106.14(19) . . ?
C52 Si2 C58 105.3(2) . . ?
C55A Si2 C58 115.0(4) . . ?
N2 Si2 C55 118.1(4) . . ?
C52 Si2 C55 113.9(4) . . ?
C58 Si2 C55 97.1(4) . . ?
N2 Si2 Mg2 33.67(12) . . ?
C52 Si2 Mg2 144.72(18) . . ?
C55A Si2 Mg2 100.8(4) . . ?
C58 Si2 Mg2 82.32(14) . . ?
C55 Si2 Mg2 98.8(3) . . ?
N2 Mg2 O2 106.30(15) . . ?
N2 Mg2 C71 131.23(18) . . ?
O2 Mg2 C71 105.58(18) . . ?
N2 Mg2 P2 85.86(11) . . ?
O2 Mg2 P2 110.57(10) . . ?
C71 Mg2 P2 115.59(15) . . ?
N2 Mg2 Si2 27.74(11) . . ?
O2 Mg2 Si2 127.48(11) . . ?
C71 Mg2 Si2 124.56(16) . . ?
P2 Mg2 Si2 63.18(5) . . ?
N1 Mg1 O1 110.86(14) . . ?
N1 Mg1 C32 130.07(19) . . ?
O1 Mg1 C32 104.47(19) . . ?
N1 Mg1 P1 88.78(12) . . ?
O1 Mg1 P1 107.76(12) . . ?
C32 Mg1 P1 112.89(15) . . ?
N1 Mg1 Si1 28.55(10) . . ?
O1 Mg1 Si1 130.00(11) . . ?
C32 Mg1 Si1 124.57(16) . . ?
P1 Mg1 Si1 64.13(5) . . ?
C78 O2 C75 109.2(3) . . ?
C78 O2 Mg2 120.2(3) . . ?
C75 O2 Mg2 120.4(3) . . ?
C39 O1 C36 109.6(4) . . ?
C39 O1 Mg1 118.6(3) . . ?
C36 O1 Mg1 120.7(3) . . ?
C1 N1 Si1 130.9(3) . . ?
C1 N1 Mg1 112.2(3) . . ?
Si1 N1 Mg1 116.50(18) . . ?
C40 N2 Si2 127.4(3) . . ?
C40 N2 Mg2 113.8(3) . . ?
Si2 N2 Mg2 118.59(19) . . ?
C6 C1 N1 120.6(4) . . ?
C6 C1 C2 118.5(4) . . ?
N1 C1 C2 120.7(4) . . ?
C41 C40 C45 117.9(4) . . ?
C41 C40 N2 121.0(4) . . ?
C45 C40 N2 121.1(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C10 118.2(4) . . ?
C1 C6 C10 122.2(4) . . ?
C70 C65 C66 111.8(4) . . ?
C70 C65 P2 115.6(3) . . ?
C66 C65 P2 112.4(3) . . ?
C15 C13 C14 108.0(4) . . ?
C15 C13 Si1 116.9(3) . . ?
C14 C13 Si1 114.2(3) . . ?
C44 C45 C40 120.2(4) . . ?
C44 C45 C49 117.3(4) . . ?
C40 C45 C49 122.5(4) . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 C46 118.4(4) . . ?
C40 C41 C46 122.2(4) . . ?
C2 C7 C8 111.9(4) . . ?
C2 C7 C9 113.2(4) . . ?
C8 C7 C9 109.0(4) . . ?
C21 C20 C25 109.9(4) . . ?
C21 C20 P1 117.1(3) . . ?
C25 C20 P1 112.9(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C7 117.6(4) . . ?
C1 C2 C7 123.5(4) . . ?
P2 C58 Si2 114.3(2) . . ?
C31 C26 C27 109.9(4) . . ?
C31 C26 P1 109.4(3) . . ?
C27 C26 P1 114.6(3) . . ?
C30 C31 C26 112.9(4) . . ?
C4 C5 C6 121.4(5) . . ?
P1 C19 Si1 114.3(2) . . ?
C18 C16 C17 109.7(4) . . ?
C18 C16 Si1 115.9(3) . . ?
C17 C16 Si1 113.3(3) . . ?
C4 C3 C2 122.6(4) . . ?
C42 C43 C44 119.1(4) . . ?
C6 C10 C11 113.0(4) . . ?
C6 C10 C12 111.0(4) . . ?
C11 C10 C12 109.2(4) . . ?
C24 C25 C20 109.9(4) . . ?
C45 C49 C51 111.9(4) . . ?
C45 C49 C50 111.9(4) . . ?
C51 C49 C50 109.4(4) . . ?
C43 C42 C41 122.0(4) . . ?
C31 C30 C29 110.8(4) . . ?
C43 C44 C45 121.3(4) . . ?
C72 C71 Mg2 122.0(4) . . ?
C64 C59 C60 110.8(4) . . ?
C64 C59 P2 111.4(3) . . ?
C60 C59 P2 110.1(3) . . ?
O2 C75 C76 104.8(4) . . ?
C59 C64 C63 111.4(4) . . ?
O2 C78 C77 106.3(4) . . ?
C28 C27 C26 112.0(4) . . ?
C41 C46 C47 113.3(4) . . ?
C41 C46 C48 110.3(4) . . ?
C47 C46 C48 109.2(4) . . ?
C3 C4 C5 119.0(5) . . ?
C22 C21 C20 111.4(4) . . ?
C69 C70 C65 111.6(4) . . ?
C54 C52 C53 108.9(4) . . ?
C54 C52 Si2 115.8(3) . . ?
C53 C52 Si2 112.9(4) . . ?
C67 C66 C65 110.8(4) . . ?
C61 C60 C59 112.0(4) . . ?
C70 C69 C68 112.1(4) . . ?
C75 C76 C77 103.1(4) . . ?
O1 C39 C38 104.8(4) . . ?
C62 C63 C64 111.1(4) . . ?
C29 C28 C27 111.6(4) . . ?
C71 C72 C73 116.5(5) . . ?
C33 C32 Mg1 118.5(4) . . ?
C28 C29 C30 111.1(4) . . ?
C68 C67 C66 111.6(4) . . ?
C67 C68 C69 110.5(4) . . ?
C76 C77 C78 101.5(4) . . ?
C32 C33 C34 116.8(5) . . ?
C62 C61 C60 111.0(4) . . ?
C23 C24 C25 112.4(4) . . ?
O1 C36 C37 105.5(4) . . ?
C74 C73 C72 111.8(5) . . ?
C63 C62 C61 112.1(5) . . ?
C36 C37 C38 103.7(5) . . ?
C24 C23 C22 110.7(4) . . ?
C21 C22 C23 111.0(5) . . ?
C35 C34 C33 115.0(5) . . ?
C39 C38 C37 102.8(5) . . ?
C56 C55 C57 108.9(10) . . ?
C56 C55 Si2 113.9(9) . . ?
C57 C55 Si2 114.8(8) . . ?
C57A C55A C56A 110.6(14) . . ?
C57A C55A Si2 115.0(8) . . ?
C56A C55A Si2 110.4(11) . . ?
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
P1 C19 1.846(4) . ?
P1 C20 1.857(4) . ?
P1 C26 1.858(4) . ?
P1 Mg1 2.683(2) . ?
P2 C58 1.847(4) . ?
P2 C59 1.872(5) . ?
P2 C65 1.875(5) . ?
P2 Mg2 2.741(2) . ?
Si1 N1 1.704(4) . ?
Si1 C16 1.895(5) . ?
Si1 C19 1.902(4) . ?
Si1 C13 1.905(5) . ?
Si1 Mg1 3.191(2) . ?
Si2 N2 1.716(4) . ?
Si2 C52 1.893(5) . ?
Si2 C55A 1.897(12) . ?
Si2 C58 1.915(4) . ?
Si2 C55 1.948(11) . ?
Si2 Mg2 3.237(2) . ?
Mg2 N2 2.044(4) . ?
Mg2 O2 2.085(4) . ?
Mg2 C71 2.142(5) . ?
Mg1 N1 2.042(4) . ?
Mg1 O1 2.078(4) . ?
Mg1 C32 2.130(5) . ?
O2 C78 1.454(5) . ?
O2 C75 1.464(5) . ?
O1 C39 1.454(5) . ?
O1 C36 1.462(6) . ?
N1 C1 1.428(5) . ?
N2 C40 1.427(5) . ?
C1 C6 1.414(6) . ?
C1 C2 1.434(6) . ?
C40 C41 1.422(5) . ?
C40 C45 1.425(6) . ?
C6 C5 1.411(6) . ?
C6 C10 1.516(6) . ?
C65 C70 1.534(6) . ?
C65 C66 1.543(6) . ?
C13 C15 1.533(7) . ?
C13 C14 1.543(6) . ?
C45 C44 1.395(6) . ?
C45 C49 1.524(6) . ?
C41 C42 1.409(6) . ?
C41 C46 1.514(6) . ?
C7 C2 1.514(6) . ?
C7 C8 1.523(7) . ?
C7 C9 1.546(6) . ?
C20 C21 1.528(7) . ?
C20 C25 1.555(6) . ?
C2 C3 1.400(6) . ?
C26 C31 1.532(6) . ?
C26 C27 1.535(6) . ?
C31 C30 1.520(6) . ?
C5 C4 1.385(7) . ?
C16 C18 1.532(6) . ?
C16 C17 1.563(7) . ?
C3 C4 1.371(7) . ?
C43 C42 1.369(6) . ?
C43 C44 1.393(6) . ?
C10 C11 1.537(7) . ?
C10 C12 1.545(7) . ?
C25 C24 1.533(6) . ?
C49 C51 1.534(7) . ?
C49 C50 1.553(6) . ?
C30 C29 1.524(7) . ?
C71 C72 1.524(7) . ?
C59 C64 1.534(6) . ?
C59 C60 1.538(7) . ?
C75 C76 1.513(7) . ?
C64 C63 1.538(6) . ?
C78 C77 1.523(7) . ?
C27 C28 1.520(6) . ?
C46 C47 1.533(7) . ?
C46 C48 1.536(7) . ?
C21 C22 1.527(7) . ?
C70 C69 1.517(7) . ?
C52 C54 1.538(6) . ?
C52 C53 1.558(8) . ?
C66 C67 1.541(7) . ?
C60 C61 1.534(7) . ?
C69 C68 1.521(7) . ?
C76 C77 1.521(7) . ?
C39 C38 1.499(8) . ?
C63 C62 1.511(8) . ?
C28 C29 1.518(7) . ?
C72 C73 1.553(7) . ?
C32 C33 1.528(7) . ?
C67 C68 1.517(7) . ?
C56A C55A 1.50(2) . ?
C33 C34 1.540(7) . ?
C61 C62 1.518(7) . ?
C24 C23 1.515(8) . ?
C36 C37 1.501(7) . ?
C73 C74 1.467(8) . ?
C37 C38 1.514(8) . ?
C23 C22 1.548(8) . ?
C34 C35 1.495(8) . ?
C55 C56 1.54(2) . ?
C55 C57 1.548(14) . ?
C57A C55A 1.485(17) . ?
