# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Cy
_database_code_depnum_ccdc_archive 'CCDC 2528198'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.130(2)
_cell_length_b                   20.640(4)
_cell_length_c                   21.160(4)
_cell_angle_alpha                112.90(3)
_cell_angle_beta                 98.20(3)
_cell_angle_gamma                90.40(3)
_cell_volume                     4024.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            18476
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18476
_reflns_number_gt                8111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18476
_refine_ls_number_parameters     826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2460
_refine_ls_wR_factor_gt          0.1870
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.085


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2528203'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H120 Mg2 N2 P2 Si2, C6 H6'
_chemical_formula_sum            'C80 H126 Mg2 N2 P2 Si2'
_chemical_formula_weight         1282.56

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.980(4)
_cell_length_b                   11.290(2)
_cell_length_c                   19.380(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.80(3)
_cell_angle_gamma                90
_cell_volume                     3836.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7530
_diffrn_reflns_av_unetI/netI     0.2098
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7530
_reflns_number_gt                3040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7530
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_restrained_S_all      0.795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.60761(5) 0.56566(10) 0.34879(5) 0.0234(2) Uani 1 1 d . . . . .
Si1 Si 0.74625(6) 0.52965(10) 0.47879(5) 0.0218(3) Uani 1 1 d . . . . .
Mg1 Mg 0.57039(6) 0.48967(11) 0.47218(6) 0.0218(3) Uani 1 1 d . . . . .
N1 N 0.68156(15) 0.4420(3) 0.50747(14) 0.0210(7) Uani 1 1 d . . . . .
C1 C 0.70191(18) 0.3303(3) 0.54148(19) 0.0201(9) Uani 1 1 d . . . . .
C32 C 0.47925(18) 0.3518(3) 0.47159(18) 0.0204(9) Uani 1 1 d . . . . .
C2 C 0.7204(2) 0.3223(4) 0.6169(2) 0.0270(10) Uani 1 1 d . . . . .
C6 C 0.7038(2) 0.2245(4) 0.50255(19) 0.0256(9) Uani 1 1 d . . . . .
C19 C 0.71120(18) 0.5457(4) 0.37938(18) 0.0297(10) Uani 1 1 d . . . . .
H19A H 0.737181 0.614441 0.363462 0.036 Uiso 1 1 calc R U . . .
H19B H 0.726501 0.474229 0.356327 0.036 Uiso 1 1 calc R U . . .
C20 C 0.59610(19) 0.7215(4) 0.31641(19) 0.0269(10) Uani 1 1 d . . . . .
H20 H 0.614381 0.773478 0.358518 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6809(2) 0.2183(3) 0.42225(18) 0.0256(9) Uani 1 1 d . . . . .
H10 H 0.666650 0.300114 0.404273 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7205(2) 0.4307(4) 0.66329(18) 0.0289(10) Uani 1 1 d . . . . .
H7 H 0.712630 0.502015 0.631884 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5785(2) 0.4772(4) 0.2656(2) 0.0337(10) Uani 1 1 d . . . . .
H26 H 0.551163 0.534104 0.229094 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5023(2) 0.2704(4) 0.5255(2) 0.0356(11) Uani 1 1 d . . . . .
H33 H 0.538100 0.295524 0.566552 0.043 Uiso 1 1 calc R U . . .
C13 C 0.84367(19) 0.4592(4) 0.48652(19) 0.0319(10) Uani 1 1 d . . . . .
H13 H 0.834057 0.386153 0.456685 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5113(2) 0.7515(4) 0.2874(2) 0.0307(10) Uani 1 1 d . . . . .
H25A H 0.490511 0.700212 0.246253 0.037 Uiso 1 1 calc R U . . .
H25B H 0.482387 0.735179 0.324338 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7498(2) 0.6849(4) 0.5157(2) 0.0362(11) Uani 1 1 d . . . . .
H16 H 0.696322 0.703336 0.519204 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6110(2) 0.1384(4) 0.3975(2) 0.0358(11) Uani 1 1 d . . . . .
H11A H 0.623794 0.057127 0.413679 0.054 Uiso 1 1 calc R U . . .
H11B H 0.595922 0.139654 0.345728 0.054 Uiso 1 1 calc R U . . .
H11C H 0.568809 0.167314 0.417340 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7452(2) 0.1749(4) 0.3881(2) 0.0390(11) Uani 1 1 d . . . . .
H12A H 0.790285 0.225156 0.403518 0.058 Uiso 1 1 calc R U . . .
H12B H 0.728373 0.178829 0.336449 0.058 Uiso 1 1 calc R U . . .
H12C H 0.758151 0.092821 0.402425 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6424(2) 0.7556(4) 0.2613(2) 0.0348(11) Uani 1 1 d . . . . .
H21A H 0.697232 0.741132 0.281390 0.042 Uiso 1 1 calc R U . . .
H21B H 0.626603 0.704885 0.218938 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7249(2) 0.1173(4) 0.5379(2) 0.0356(11) Uani 1 1 d . . . . .
H5 H 0.726789 0.047230 0.511238 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7403(2) 0.2140(4) 0.6493(2) 0.0395(12) Uani 1 1 d . . . . .
H3 H 0.752408 0.210082 0.699518 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5006(2) 0.8822(4) 0.2649(2) 0.0411(12) Uani 1 1 d . . . . .
H24A H 0.445915 0.897631 0.244793 0.049 Uiso 1 1 calc R U . . .
H24B H 0.516958 0.933448 0.306986 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4267(2) 0.3109(4) 0.4132(2) 0.0404(12) Uani 1 1 d . . . . .
H37 H 0.407870 0.363624 0.375078 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6435(2) 0.4264(4) 0.2351(2) 0.0383(11) Uani 1 1 d . . . . .
H27A H 0.677110 0.491685 0.226583 0.046 Uiso 1 1 calc R U . . .
H27B H 0.674332 0.371575 0.269929 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7431(2) 0.1116(4) 0.6111(2) 0.0441(13) Uani 1 1 d . . . . .
H4 H 0.757276 0.038503 0.634557 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7720(2) 0.7833(4) 0.4698(2) 0.0476(13) Uani 1 1 d . . . . .
H18A H 0.768564 0.860156 0.492362 0.071 Uiso 1 1 calc R U . . .
H18B H 0.737282 0.782139 0.423065 0.071 Uiso 1 1 calc R U . . .
H18C H 0.824400 0.770449 0.464647 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8960(2) 0.5364(4) 0.4522(2) 0.0435(12) Uani 1 1 d . . . . .
H15A H 0.910572 0.607623 0.480914 0.065 Uiso 1 1 calc R U . . .
H15B H 0.868819 0.559265 0.404521 0.065 Uiso 1 1 calc R U . . .
H15C H 0.941817 0.491409 0.449438 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6308(2) 0.8854(4) 0.2396(2) 0.0458(13) Uani 1 1 d . . . . .
H22A H 0.650902 0.936584 0.281005 0.055 Uiso 1 1 calc R U . . .
H22B H 0.659723 0.903295 0.202845 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5212(2) 0.3844(4) 0.2716(2) 0.0474(13) Uani 1 1 d . . . . .
H31A H 0.477244 0.422929 0.285522 0.057 Uiso 1 1 calc R U . . .
H31B H 0.544362 0.328945 0.309958 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6554(2) 0.4264(4) 0.7025(2) 0.0504(13) Uani 1 1 d . . . . .
H9A H 0.606419 0.425192 0.668153 0.076 Uiso 1 1 calc R U . . .
H9B H 0.657896 0.496503 0.732809 0.076 Uiso 1 1 calc R U . . .
H9C H 0.660289 0.354828 0.731792 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4000(2) 0.1916(5) 0.4088(3) 0.0510(14) Uani 1 1 d . . . . .
H36 H 0.365673 0.163761 0.367449 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7966(2) 0.4460(4) 0.7170(2) 0.0447(12) Uani 1 1 d . . . . .
H8A H 0.797018 0.522537 0.741009 0.067 Uiso 1 1 calc R U . . .
H8B H 0.838618 0.443202 0.692407 0.067 Uiso 1 1 calc R U . . .
H8C H 0.802673 0.382082 0.752053 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4767(3) 0.1558(4) 0.5234(3) 0.0551(14) Uani 1 1 d . . . . .
H34 H 0.494751 0.103649 0.561912 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5463(2) 0.9127(4) 0.2107(2) 0.0500(13) Uani 1 1 d . . . . .
H23A H 0.539951 0.997863 0.198590 0.060 Uiso 1 1 calc R U . . .
H23B H 0.527168 0.866355 0.167008 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4251(3) 0.1179(5) 0.4654(3) 0.0587(15) Uani 1 1 d . . . . .
H35 H 0.406032 0.039191 0.464048 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8873(2) 0.4171(5) 0.5586(2) 0.0594(16) Uani 1 1 d . . . . .
H14A H 0.933889 0.376335 0.553536 0.089 Uiso 1 1 calc R U . . .
H14B H 0.855331 0.362399 0.578641 0.089 Uiso 1 1 calc R U . . .
H14C H 0.900713 0.485327 0.590151 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5564(3) 0.2675(5) 0.1729(3) 0.0585(15) Uani 1 1 d . . . . .
H29A H 0.582874 0.202796 0.203152 0.070 Uiso 1 1 calc R U . . .
H29B H 0.534492 0.233848 0.125596 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4923(2) 0.3142(4) 0.2046(2) 0.0531(14) Uani 1 1 d . . . . .
H30A H 0.461429 0.246771 0.215114 0.064 Uiso 1 1 calc R U . . .
H30B H 0.458693 0.365366 0.169400 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6129(3) 0.3603(5) 0.1659(2) 0.0591(16) Uani 1 1 d . . . . .
H28A H 0.588610 0.417813 0.129199 0.071 Uiso 1 1 calc R U . . .
H28B H 0.656018 0.323025 0.149994 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7983(3) 0.7013(4) 0.5905(2) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.852286 0.690473 0.589965 0.118 Uiso 1 1 calc R U . . .
H17B H 0.783319 0.642820 0.622212 0.118 Uiso 1 1 calc R U . . .
H17C H 0.790573 0.781292 0.607320 0.118 Uiso 1 1 calc R U . . .
C39 C 0.9386(4) 1.0555(13) 0.5132(5) 0.097(3) Uani 1 1 d . . . . .
H39 H 0.895071 1.094911 0.522280 0.117 Uiso 1 1 calc R U . . .
C38 C 0.9558(7) 0.9455(13) 0.5402(4) 0.101(3) Uani 1 1 d . . . . .
H38 H 0.925335 0.908056 0.568127 0.121 Uiso 1 1 calc R U . . .
C40 C 0.9811(8) 1.1103(7) 0.4741(5) 0.104(3) Uani 1 1 d . . . . .
H40 H 0.967740 1.187605 0.456276 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.839(3) . ?
P1 C20 1.864(4) . ?
P1 C26 1.870(4) . ?
P1 Mg1 2.7589(17) . ?
Si1 N1 1.711(3) . ?
Si1 C16 1.889(4) . ?
Si1 C19 1.898(3) . ?
Si1 C13 1.899(4) . ?
Si1 Mg1 3.1685(16) . ?
Mg1 N1 2.036(3) . ?
Mg1 C32 2.258(4) . ?
Mg1 C32 2.370(4) 3_666 ?
Mg1 Mg1 2.972(2) 3_666 ?
N1 C1 1.432(4) . ?
C1 C6 1.418(5) . ?
C1 C2 1.429(5) . ?
C32 C37 1.384(5) . ?
C32 C33 1.384(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.518(5) . ?
C6 C5 1.401(5) . ?
C6 C10 1.521(5) . ?
C20 C21 1.542(5) . ?
C20 C25 1.541(5) . ?
C10 C12 1.535(5) . ?
C10 C11 1.535(5) . ?
C7 C8 1.535(5) . ?
C7 C9 1.531(5) . ?
C26 C31 1.493(5) . ?
C26 C27 1.532(5) . ?
C33 C34 1.371(6) . ?
C13 C14 1.519(5) . ?
C13 C15 1.536(5) . ?
C25 C24 1.538(5) . ?
C16 C17 1.529(6) . ?
C16 C18 1.530(5) . ?
C21 C22 1.526(5) . ?
C5 C4 1.383(5) . ?
C3 C4 1.380(6) . ?
C24 C23 1.510(5) . ?
C37 C36 1.426(6) . ?
C27 C28 1.527(5) . ?
C22 C23 1.530(5) . ?
C31 C30 1.513(5) . ?
C36 C35 1.372(6) . ?
C34 C35 1.358(6) . ?
C29 C28 1.486(6) . ?
C29 C30 1.516(6) . ?
C39 C40 1.341(9) . ?
C39 C38 1.357(10) . ?
C38 C40 1.378(9) 3_776 ?

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 104.68(18) . . ?
C19 P1 C26 106.38(17) . . ?
C20 P1 C26 102.98(18) . . ?
C19 P1 Mg1 96.04(12) . . ?
C20 P1 Mg1 123.72(13) . . ?
C26 P1 Mg1 120.42(14) . . ?
N1 Si1 C16 112.42(17) . . ?
N1 Si1 C19 106.74(15) . . ?
C16 Si1 C19 105.78(19) . . ?
N1 Si1 C13 114.44(17) . . ?
C16 Si1 C13 113.94(19) . . ?
C19 Si1 C13 102.29(16) . . ?
N1 Si1 Mg1 35.57(10) . . ?
C16 Si1 Mg1 95.56(13) . . ?
C19 Si1 Mg1 82.45(11) . . ?
C13 Si1 Mg1 146.95(14) . . ?
N1 Mg1 C32 118.47(14) . . ?
N1 Mg1 C32 119.12(13) . 3_666 ?
C32 Mg1 C32 100.15(13) . 3_666 ?
N1 Mg1 P1 87.98(9) . . ?
C32 Mg1 P1 121.67(10) . . ?
C32 Mg1 P1 110.61(10) 3_666 . ?
N1 Mg1 Mg1 138.62(11) . 3_666 ?
C32 Mg1 Mg1 51.73(10) . 3_666 ?
C32 Mg1 Mg1 48.42(9) 3_666 3_666 ?
P1 Mg1 Mg1 132.82(7) . 3_666 ?
N1 Mg1 Si1 29.25(9) . . ?
C32 Mg1 Si1 144.58(11) . . ?
C32 Mg1 Si1 110.36(10) 3_666 . ?
P1 Mg1 Si1 63.84(4) . . ?
Mg1 Mg1 Si1 153.72(7) 3_666 . ?
C1 N1 Si1 122.4(2) . . ?
C1 N1 Mg1 121.2(2) . . ?
Si1 N1 Mg1 115.19(16) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 N1 122.1(3) . . ?
C2 C1 N1 120.3(3) . . ?
C37 C32 C33 115.6(4) . . ?
C37 C32 Mg1 126.7(3) . . ?
C33 C32 Mg1 111.0(3) . . ?
C37 C32 Mg1 111.7(3) . 3_666 ?
C33 C32 Mg1 103.6(2) . 3_666 ?
Mg1 C32 Mg1 79.85(13) . 3_666 ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 118.5(3) . . ?
C1 C2 C7 121.6(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C10 116.4(4) . . ?
C1 C6 C10 123.4(3) . . ?
P1 C19 Si1 115.06(19) . . ?
C21 C20 C25 109.6(3) . . ?
C21 C20 P1 115.6(3) . . ?
C25 C20 P1 111.0(3) . . ?
C6 C10 C12 113.4(3) . . ?
C6 C10 C11 111.3(3) . . ?
C12 C10 C11 108.7(3) . . ?
C2 C7 C8 112.1(3) . . ?
C2 C7 C9 111.6(3) . . ?
C8 C7 C9 109.3(3) . . ?
C31 C26 C27 111.5(4) . . ?
C31 C26 P1 111.9(3) . . ?
C27 C26 P1 116.1(3) . . ?
C34 C33 C32 124.2(4) . . ?
C14 C13 C15 109.6(3) . . ?
C14 C13 Si1 118.9(3) . . ?
C15 C13 Si1 111.7(3) . . ?
C24 C25 C20 111.4(3) . . ?
C17 C16 C18 107.2(3) . . ?
C17 C16 Si1 115.9(3) . . ?
C18 C16 Si1 116.4(3) . . ?
C22 C21 C20 111.7(3) . . ?
C4 C5 C6 121.2(4) . . ?
C4 C3 C2 122.2(4) . . ?
C23 C24 C25 111.3(4) . . ?
C32 C37 C36 121.6(4) . . ?
C28 C27 C26 111.3(3) . . ?
C3 C4 C5 118.9(4) . . ?
C23 C22 C21 110.9(4) . . ?
C26 C31 C30 114.3(4) . . ?
C35 C36 C37 118.6(4) . . ?
C35 C34 C33 119.0(5) . . ?
C24 C23 C22 110.4(3) . . ?
C34 C35 C36 120.9(5) . . ?
C28 C29 C30 112.8(4) . . ?
C29 C30 C31 112.5(4) . . ?
C29 C28 C27 112.6(4) . . ?
C40 C39 C38 122.0(8) . . ?
C39 C38 C40 117.9(8) . 3_776 ?
C39 C40 C38 120.0(8) . 3_776 ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.064


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2528200'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H116 Mg2 N2 P2 Si2'
_chemical_formula_sum            'C64 H116 Mg2 N2 P2 Si2'
_chemical_formula_weight         1080.32

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.350(2)
_cell_length_b                   13.040(3)
_cell_length_c                   14.350(3)
_cell_angle_alpha                65.30(3)
_cell_angle_beta                 74.30(3)
_cell_angle_gamma                71.30(3)
_cell_volume                     1645.5(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            6463
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6463
_reflns_number_gt                5507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.2022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6463
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42411(3) 0.21158(3) 0.66388(3) 0.01703(9) Uani 1 1 d . . . . .
Si1 Si 0.39245(4) 0.29983(3) 0.84461(3) 0.01716(10) Uani 1 1 d . . . . .
Mg1 Mg 0.43920(4) 0.43124(4) 0.59530(3) 0.01773(11) Uani 1 1 d . . . . .
N1 N 0.35503(11) 0.42680(9) 0.74089(8) 0.0161(2) Uani 1 1 d . . . . .
C1 C 0.27002(13) 0.53459(11) 0.74834(9) 0.0171(3) Uani 1 1 d . . . . .
C32 C 0.33326(14) 0.56838(13) 0.46318(11) 0.0216(3) Uani 1 1 d . . . . .
C19 C 0.47177(14) 0.17903(11) 0.78895(10) 0.0201(3) Uani 1 1 d . . . . .
H19A H 0.573626 0.162661 0.780668 0.024 Uiso 1 1 calc R U . . .
H19B H 0.443187 0.107564 0.839791 0.024 Uiso 1 1 calc R U . . .
C2 C 0.32637(14) 0.61474(11) 0.75918(10) 0.0208(3) Uani 1 1 d . . . . .
C26 C 0.24919(13) 0.18346(11) 0.70032(10) 0.0200(3) Uani 1 1 d . . . . .
H26 H 0.194693 0.228339 0.746041 0.024 Uiso 1 1 calc R U . . .
C6 C 0.12717(14) 0.56896(11) 0.73956(10) 0.0205(3) Uani 1 1 d . . . . .
C20 C 0.54504(14) 0.09932(11) 0.61258(10) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.497983 0.090581 0.564875 0.023 Uiso 1 1 calc R U . . .
C16 C 0.53079(15) 0.28580(12) 0.91753(11) 0.0252(3) Uani 1 1 d . . . . .
H16 H 0.501850 0.354515 0.939214 0.030 Uiso 1 1 calc R U . . .
C25 C 0.58937(15) -0.02160(12) 0.69445(11) 0.0258(3) Uani 1 1 d . . . . .
H25A H 0.632822 -0.014994 0.744633 0.031 Uiso 1 1 calc R U . . .
H25B H 0.506703 -0.052535 0.733147 0.031 Uiso 1 1 calc R U . . .
C10 C 0.05181(14) 0.49147(12) 0.72969(12) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.119838 0.416793 0.730425 0.031 Uiso 1 1 calc R U . . .
C13 C 0.23064(15) 0.27145(13) 0.94233(11) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.155377 0.300070 0.899753 0.033 Uiso 1 1 calc R U . . .
C5 C 0.04886(15) 0.67651(12) 0.74368(12) 0.0265(3) Uani 1 1 d . . . . .
H5 H -0.046160 0.698543 0.737485 0.032 Uiso 1 1 calc R U . . .
C3 C 0.24298(16) 0.72052(12) 0.76385(12) 0.0275(3) Uani 1 1 d . . . . .
H3 H 0.282271 0.772068 0.772331 0.033 Uiso 1 1 calc R U . . .
C4 C 0.10413(16) 0.75231(12) 0.75642(12) 0.0293(3) Uani 1 1 d . . . . .
H4 H 0.048032 0.824635 0.759996 0.035 Uiso 1 1 calc R U . . .
C31 C 0.23908(15) 0.05681(12) 0.76391(12) 0.0267(3) Uani 1 1 d . . . . .
H31A H 0.286678 0.008673 0.720826 0.032 Uiso 1 1 calc R U . . .
H31B H 0.285959 0.025934 0.825170 0.032 Uiso 1 1 calc R U . . .
C21 C 0.67429(15) 0.14440(12) 0.54727(11) 0.0254(3) Uani 1 1 d . . . . .
H21A H 0.645720 0.219630 0.491208 0.031 Uiso 1 1 calc R U . . .
H21B H 0.720044 0.157988 0.591965 0.031 Uiso 1 1 calc R U . . .
C7 C 0.47896(15) 0.58825(12) 0.76386(11) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.518405 0.503909 0.775421 0.029 Uiso 1 1 calc R U . . .
C24 C 0.69163(15) -0.10638(12) 0.64480(13) 0.0291(3) Uani 1 1 d . . . . .
H24A H 0.720188 -0.182452 0.699949 0.035 Uiso 1 1 calc R U . . .
H24B H 0.645702 -0.118241 0.599123 0.035 Uiso 1 1 calc R U . . .
C30 C 0.08795(17) 0.04876(14) 0.80004(13) 0.0344(4) Uani 1 1 d . . . . .
H30A H 0.084085 -0.033482 0.839528 0.041 Uiso 1 1 calc R U . . .
H30B H 0.041932 0.092675 0.846876 0.041 Uiso 1 1 calc R U . . .
C27 C 0.17366(15) 0.23276(13) 0.60638(12) 0.0281(3) Uani 1 1 d . . . . .
H27A H 0.175898 0.315466 0.567859 0.034 Uiso 1 1 calc R U . . .
H27B H 0.221699 0.189890 0.558921 0.034 Uiso 1 1 calc R U . . .
C22 C 0.77725(16) 0.05889(13) 0.49918(12) 0.0324(3) Uani 1 1 d . . . . .
H22A H 0.735329 0.052181 0.448224 0.039 Uiso 1 1 calc R U . . .
H22B H 0.860761 0.088988 0.461653 0.039 Uiso 1 1 calc R U . . .
C23 C 0.81853(15) -0.06077(13) 0.58167(13) 0.0308(3) Uani 1 1 d . . . . .
H23A H 0.880580 -0.115251 0.547823 0.037 Uiso 1 1 calc R U . . .
H23B H 0.869469 -0.055826 0.628361 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5437(2) 0.17632(14) 1.01701(13) 0.0385(4) Uani 1 1 d . . . . .
H17A H 0.560473 0.107484 0.999713 0.058 Uiso 1 1 calc R U . . .
H17B H 0.457986 0.182065 1.066638 0.058 Uiso 1 1 calc R U . . .
H17C H 0.620982 0.169728 1.047974 0.058 Uiso 1 1 calc R U . . .
C28 C 0.02330(16) 0.22236(14) 0.64122(14) 0.0358(4) Uani 1 1 d . . . . .
H28A H -0.027319 0.273142 0.681468 0.043 Uiso 1 1 calc R U . . .
H28B H -0.020899 0.249743 0.579147 0.043 Uiso 1 1 calc R U . . .
C29 C 0.01205(16) 0.09757(14) 0.70792(14) 0.0344(4) Uani 1 1 d . . . . .
H29A H -0.086508 0.095890 0.733249 0.041 Uiso 1 1 calc R U . . .
H29B H 0.051748 0.048426 0.665121 0.041 Uiso 1 1 calc R U . . .
C8 C 0.55465(16) 0.65746(15) 0.66018(13) 0.0350(4) Uani 1 1 d . . . . .
H8A H 0.541523 0.638908 0.604371 0.053 Uiso 1 1 calc R U . . .
H8B H 0.653452 0.637026 0.663564 0.053 Uiso 1 1 calc R U . . .
H8C H 0.517439 0.740781 0.646227 0.053 Uiso 1 1 calc R U . . .
C14 C 0.18889(19) 0.34845(15) 1.00791(13) 0.0399(4) Uani 1 1 d . . . . .
H14A H 0.095598 0.345277 1.046824 0.060 Uiso 1 1 calc R U . . .
H14B H 0.190373 0.428829 0.962042 0.060 Uiso 1 1 calc R U . . .
H14C H 0.254131 0.320230 1.056582 0.060 Uiso 1 1 calc R U . . .
C18 C 0.67501(16) 0.28676(14) 0.85143(14) 0.0353(4) Uani 1 1 d . . . . .
H18A H 0.736683 0.291935 0.889633 0.053 Uiso 1 1 calc R U . . .
H18B H 0.668279 0.353872 0.786089 0.053 Uiso 1 1 calc R U . . .
H18C H 0.712006 0.215087 0.836438 0.053 Uiso 1 1 calc R U . . .
C12 C -0.06541(16) 0.46310(15) 0.82211(14) 0.0374(4) Uani 1 1 d . . . . .
H12A H -0.029040 0.433009 0.887325 0.056 Uiso 1 1 calc R U . . .
H12B H -0.102995 0.404452 0.819491 0.056 Uiso 1 1 calc R U . . .
H12C H -0.138724 0.533793 0.818298 0.056 Uiso 1 1 calc R U . . .
C11 C -0.00883(16) 0.54547(15) 0.62882(13) 0.0351(4) Uani 1 1 d . . . . .
H11A H -0.074192 0.619927 0.625554 0.053 Uiso 1 1 calc R U . . .
H11B H -0.056961 0.492873 0.626994 0.053 Uiso 1 1 calc R U . . .
H11C H 0.065810 0.558202 0.569310 0.053 Uiso 1 1 calc R U . . .
C15 C 0.22518(19) 0.14496(14) 1.01216(13) 0.0395(4) Uani 1 1 d . . . . .
H15A H 0.295953 0.111708 1.057183 0.059 Uiso 1 1 calc R U . . .
H15B H 0.242328 0.099215 0.968653 0.059 Uiso 1 1 calc R U . . .
H15C H 0.133785 0.143529 1.055029 0.059 Uiso 1 1 calc R U . . .
C9 C 0.50551(19) 0.60983(17) 0.85310(14) 0.0420(4) Uani 1 1 d . . . . .
H9A H 0.483774 0.693641 0.837514 0.063 Uiso 1 1 calc R U . . .
H9B H 0.602850 0.576218 0.861564 0.063 Uiso 1 1 calc R U . . .
H9C H 0.446937 0.573461 0.917440 0.063 Uiso 1 1 calc R U . . .
H32A H 0.277(2) 0.6097(18) 0.5031(17) 0.050 Uiso 1 1 d . . . . .
H32C H 0.297(2) 0.5193(19) 0.4635(16) 0.050 Uiso 1 1 d . . . . .
H32B H 0.333(2) 0.6195(19) 0.4057(18) 0.050 Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8311(14) . ?
P1 C26 1.8543(14) . ?
P1 C20 1.8651(15) . ?
P1 Mg1 2.6543(9) . ?
Si1 N1 1.7169(13) . ?
Si1 C13 1.8976(16) . ?
Si1 C19 1.9132(15) . ?
Si1 C16 1.9135(15) . ?
Si1 Mg1 3.2313(12) . ?
Mg1 N1 2.0183(13) . ?
Mg1 C32 2.2425(18) . ?
Mg1 C32 2.2770(16) 2_666 ?
Mg1 Mg1 2.7866(14) 2_666 ?
N1 C1 1.4293(16) . ?
C1 C6 1.4253(19) . ?
C1 C2 1.4256(19) . ?
C2 C3 1.391(2) . ?
C2 C7 1.5187(19) . ?
C26 C27 1.538(2) . ?
C26 C31 1.5398(19) . ?
C6 C5 1.393(2) . ?
C6 C10 1.528(2) . ?
C20 C25 1.5352(19) . ?
C20 C21 1.5424(19) . ?
C16 C18 1.537(2) . ?
C16 C17 1.540(2) . ?
C25 C24 1.533(2) . ?
C10 C11 1.530(2) . ?
C10 C12 1.541(2) . ?
C13 C14 1.540(2) . ?
C13 C15 1.541(2) . ?
C5 C4 1.381(2) . ?
C3 C4 1.383(2) . ?
C31 C30 1.532(2) . ?
C21 C22 1.529(2) . ?
C7 C9 1.528(2) . ?
C7 C8 1.530(2) . ?
C24 C23 1.519(2) . ?
C30 C29 1.519(2) . ?
C27 C28 1.532(2) . ?
C22 C23 1.524(2) . ?
C28 C29 1.529(2) . ?

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 C26 103.41(7) . . ?
C19 P1 C20 106.01(7) . . ?
C26 P1 C20 108.21(6) . . ?
C19 P1 Mg1 92.43(5) . . ?
C26 P1 Mg1 117.17(5) . . ?
C20 P1 Mg1 125.02(5) . . ?
N1 Si1 C13 110.98(7) . . ?
N1 Si1 C19 106.37(6) . . ?
C13 Si1 C19 110.81(7) . . ?
N1 Si1 C16 116.79(6) . . ?
C13 Si1 C16 108.20(7) . . ?
C19 Si1 C16 103.39(7) . . ?
N1 Si1 Mg1 32.91(4) . . ?
C13 Si1 Mg1 131.67(6) . . ?
C19 Si1 Mg1 74.56(5) . . ?
C16 Si1 Mg1 117.26(5) . . ?
N1 Mg1 C32 118.42(6) . . ?
N1 Mg1 C32 119.98(6) . 2_666 ?
C32 Mg1 C32 103.87(6) . 2_666 ?
N1 Mg1 P1 86.62(5) . . ?
C32 Mg1 P1 121.46(5) . . ?
C32 Mg1 P1 106.35(5) 2_666 . ?
N1 Mg1 Mg1 142.31(4) . 2_666 ?
C32 Mg1 Mg1 52.49(4) . 2_666 ?
C32 Mg1 Mg1 51.38(5) 2_666 2_666 ?
P1 Mg1 Mg1 130.55(4) . 2_666 ?
N1 Mg1 Si1 27.53(3) . . ?
C32 Mg1 Si1 142.83(5) . . ?
C32 Mg1 Si1 109.42(5) 2_666 . ?
P1 Mg1 Si1 63.94(3) . . ?
Mg1 Mg1 Si1 155.92(3) 2_666 . ?
C1 N1 Si1 125.08(9) . . ?
C1 N1 Mg1 115.33(8) . . ?
Si1 N1 Mg1 119.56(6) . . ?
C6 C1 C2 117.34(12) . . ?
C6 C1 N1 121.28(12) . . ?
C2 C1 N1 121.29(11) . . ?
Mg1 C32 Mg1 76.13(6) . 2_666 ?
P1 C19 Si1 114.78(7) . . ?
C3 C2 C1 120.64(13) . . ?
C3 C2 C7 118.23(13) . . ?
C1 C2 C7 121.13(12) . . ?
C27 C26 C31 109.67(12) . . ?
C27 C26 P1 112.47(10) . . ?
C31 C26 P1 116.65(10) . . ?
C5 C6 C1 119.54(13) . . ?
C5 C6 C10 117.13(12) . . ?
C1 C6 C10 123.29(12) . . ?
C25 C20 C21 109.47(11) . . ?
C25 C20 P1 115.72(10) . . ?
C21 C20 P1 108.66(9) . . ?
C18 C16 C17 108.19(13) . . ?
C18 C16 Si1 113.94(10) . . ?
C17 C16 Si1 112.78(11) . . ?
C24 C25 C20 111.66(12) . . ?
C6 C10 C11 112.89(12) . . ?
C6 C10 C12 111.07(13) . . ?
C11 C10 C12 108.66(13) . . ?
C14 C13 C15 110.68(13) . . ?
C14 C13 Si1 110.77(11) . . ?
C15 C13 Si1 118.72(11) . . ?
C4 C5 C6 122.51(13) . . ?
C4 C3 C2 121.45(14) . . ?
C5 C4 C3 118.49(13) . . ?
C30 C31 C26 110.94(12) . . ?
C22 C21 C20 112.08(12) . . ?
C2 C7 C9 113.09(13) . . ?
C2 C7 C8 110.51(12) . . ?
C9 C7 C8 110.44(13) . . ?
C23 C24 C25 111.23(12) . . ?
C29 C30 C31 110.87(13) . . ?
C28 C27 C26 110.91(13) . . ?
C23 C22 C21 111.46(13) . . ?
C24 C23 C22 110.60(13) . . ?
C29 C28 C27 112.18(13) . . ?
C30 C29 C28 110.99(13) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Ph
_database_code_depnum_ccdc_archive 'CCDC 2528199'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Mg N O P Si'
_chemical_formula_sum            'C39 H60 Mg N O P Si'
_chemical_formula_weight         642.25

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.960(3)
_cell_length_b                   14.180(3)
_cell_length_c                   17.720(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.90(3)
_cell_angle_gamma                90
_cell_volume                     3856.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7568
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7568
_reflns_number_gt                6681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+1.2814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7568
_refine_ls_number_parameters     445
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28614(2) 0.78380(2) 0.68195(2) 0.02385(10) Uani 1 1 d . . . . .
Si1 Si 0.46373(2) 0.75309(2) 0.81220(2) 0.02093(10) Uani 1 1 d . . . . .
Mg1 Mg 0.39676(3) 0.66845(3) 0.63535(3) 0.02749(12) Uani 1 1 d . . . . .
O1 O 0.41897(7) 0.71590(9) 0.53237(6) 0.0386(3) Uani 1 1 d . . . . .
N1 N 0.48673(7) 0.73203(8) 0.72481(6) 0.0233(2) Uani 1 1 d . . . . .
C20 C 0.28466(9) 0.90692(10) 0.64994(8) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.56873(9) 0.74709(9) 0.71026(8) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.17180(9) 0.76431(10) 0.67914(8) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.62892(9) 0.67160(10) 0.71530(8) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.48018(10) 0.64609(10) 0.88025(8) 0.0289(3) Uani 1 1 d . . . . .
H16 H 0.542778 0.627522 0.890781 0.035 Uiso 1 1 calc R U . . .
C13 C 0.52946(9) 0.85538(10) 0.86752(8) 0.0282(3) Uani 1 1 d . . . . .
H13 H 0.531711 0.903755 0.827059 0.034 Uiso 1 1 calc R U . . .
C21 C 0.32699(9) 0.98122(10) 0.69685(9) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.356617 0.970128 0.750383 0.036 Uiso 1 1 calc R U . . .
C19 C 0.34180(9) 0.78090(10) 0.78732(8) 0.0266(3) Uani 1 1 d . . . . .
H19A H 0.313245 0.732936 0.812466 0.032 Uiso 1 1 calc R U . . .
H19B H 0.334234 0.842894 0.810304 0.032 Uiso 1 1 calc R U . . .
C6 C 0.59164(9) 0.83662(10) 0.68493(9) 0.0295(3) Uani 1 1 d . . . . .
C31 C 0.12836(10) 0.68455(11) 0.64223(8) 0.0312(3) Uani 1 1 d . . . . .
H31 H 0.157161 0.642052 0.616239 0.037 Uiso 1 1 calc R U . . .
C25 C 0.24031(10) 0.92618(11) 0.57146(9) 0.0340(3) Uani 1 1 d . . . . .
H25 H 0.210828 0.876633 0.538692 0.041 Uiso 1 1 calc R U . . .
C10 C 0.53141(10) 0.92187(10) 0.67503(9) 0.0309(3) Uani 1 1 d . . . . .
H10 H 0.482521 0.905371 0.697847 0.037 Uiso 1 1 calc R U . . .
C27 C 0.12843(10) 0.82607(11) 0.71697(9) 0.0332(3) Uani 1 1 d . . . . .
H27 H 0.157563 0.880557 0.742504 0.040 Uiso 1 1 calc R U . . .
C22 C 0.32604(10) 1.07160(11) 0.66562(10) 0.0350(3) Uani 1 1 d . . . . .
H22 H 0.355530 1.121490 0.697948 0.042 Uiso 1 1 calc R U . . .
C14 C 0.49221(11) 0.90567(11) 0.92779(9) 0.0373(3) Uani 1 1 d . . . . .
H14A H 0.485848 0.860371 0.967624 0.056 Uiso 1 1 calc R U . . .
H14B H 0.435139 0.932475 0.901282 0.056 Uiso 1 1 calc R U . . .
H14C H 0.531842 0.956312 0.952996 0.056 Uiso 1 1 calc R U . . .
C18 C 0.42618(11) 0.56067(11) 0.84093(9) 0.0369(3) Uani 1 1 d . . . . .
H18A H 0.443579 0.504812 0.874092 0.055 Uiso 1 1 calc R U . . .
H18B H 0.436393 0.549442 0.789602 0.055 Uiso 1 1 calc R U . . .
H18C H 0.364178 0.573345 0.834052 0.055 Uiso 1 1 calc R U . . .
C7 C 0.61059(10) 0.57380(11) 0.74184(9) 0.0350(3) Uani 1 1 d . . . . .
H7 H 0.549840 0.573779 0.747229 0.042 Uiso 1 1 calc R U . . .
C30 C 0.04274(10) 0.66682(12) 0.64328(9) 0.0362(3) Uani 1 1 d . . . . .
H30 H 0.013418 0.612252 0.618086 0.043 Uiso 1 1 calc R U . . .
C29 C 0.00047(10) 0.72845(12) 0.68090(10) 0.0369(4) Uani 1 1 d . . . . .
H29 H -0.057783 0.716071 0.681680 0.044 Uiso 1 1 calc R U . . .
C23 C 0.28259(11) 1.08928(11) 0.58807(10) 0.0392(4) Uani 1 1 d . . . . .
H23 H 0.282628 1.150923 0.567071 0.047 Uiso 1 1 calc R U . . .
C24 C 0.23889(12) 1.01657(12) 0.54100(10) 0.0410(4) Uani 1 1 d . . . . .
H24 H 0.208004 1.028644 0.487931 0.049 Uiso 1 1 calc R U . . .
C3 C 0.70690(10) 0.68661(12) 0.69610(10) 0.0390(4) Uani 1 1 d . . . . .
H3 H 0.746651 0.635742 0.700284 0.047 Uiso 1 1 calc R U . . .
C17 C 0.46383(13) 0.66397(12) 0.96090(9) 0.0418(4) Uani 1 1 d . . . . .
H17A H 0.405198 0.689926 0.953379 0.063 Uiso 1 1 calc R U . . .
H17B H 0.507004 0.708919 0.990686 0.063 Uiso 1 1 calc R U . . .
H17C H 0.468881 0.604427 0.989882 0.063 Uiso 1 1 calc R U . . .
C28 C 0.04301(10) 0.80843(12) 0.71754(10) 0.0389(4) Uani 1 1 d . . . . .
H28 H 0.013717 0.851050 0.742975 0.047 Uiso 1 1 calc R U . . .
C5 C 0.66992(11) 0.84752(12) 0.66557(11) 0.0413(4) Uani 1 1 d . . . . .
H5 H 0.683900 0.907305 0.648088 0.050 Uiso 1 1 calc R U . . .
C12 C 0.57725(12) 1.01001(11) 0.71827(11) 0.0424(4) Uani 1 1 d . . . . .
H12A H 0.619775 1.033327 0.691973 0.064 Uiso 1 1 calc R U . . .
H12B H 0.607211 0.993568 0.772692 0.064 Uiso 1 1 calc R U . . .
H12C H 0.533888 1.059159 0.717621 0.064 Uiso 1 1 calc R U . . .
C4 C 0.72791(11) 0.77364(13) 0.67110(12) 0.0474(4) Uani 1 1 d . . . . .
H4 H 0.781219 0.782525 0.657958 0.057 Uiso 1 1 calc R U . . .
C15 C 0.62419(10) 0.82624(14) 0.90584(11) 0.0449(4) Uani 1 1 d . . . . .
H15A H 0.658147 0.881815 0.928920 0.067 Uiso 1 1 calc R U . . .
H15B H 0.649091 0.798733 0.866066 0.067 Uiso 1 1 calc R U . . .
H15C H 0.625831 0.779581 0.947019 0.067 Uiso 1 1 calc R U . . .
C11 C 0.49205(13) 0.94509(13) 0.58839(10) 0.0463(4) Uani 1 1 d . . . . .
H11A H 0.538852 0.958983 0.564005 0.069 Uiso 1 1 calc R U . . .
H11B H 0.453843 1.000155 0.583631 0.069 Uiso 1 1 calc R U . . .
H11C H 0.458188 0.891042 0.561939 0.069 Uiso 1 1 calc R U . . .
C39 C 0.49529(11) 0.69766(14) 0.50536(10) 0.0436(4) Uani 1 1 d . . . . .
H39A H 0.502772 0.629107 0.498818 0.052 Uiso 1 1 calc R U . . .
H39B H 0.548342 0.722624 0.543158 0.052 Uiso 1 1 calc R U . . .
C38 C 0.47859(14) 0.74804(15) 0.42732(11) 0.0551(5) Uani 1 1 d . . . . .
H38A H 0.509668 0.809194 0.433480 0.066 Uiso 1 1 calc R U . . .
H38B H 0.497953 0.709080 0.388874 0.066 Uiso 1 1 calc R U . . .
C9 C 0.61593(14) 0.49733(13) 0.68226(12) 0.0521(5) Uani 1 1 d . . . . .
H9A H 0.675454 0.494340 0.677096 0.078 Uiso 1 1 calc R U . . .
H9B H 0.575506 0.512516 0.631241 0.078 Uiso 1 1 calc R U . . .
H9C H 0.600240 0.436209 0.700341 0.078 Uiso 1 1 calc R U . . .
C8 C 0.67244(13) 0.54997(15) 0.82247(11) 0.0542(5) Uani 1 1 d . . . . .
H8A H 0.732478 0.547648 0.818549 0.081 Uiso 1 1 calc R U . . .
H8B H 0.656642 0.488532 0.839876 0.081 Uiso 1 1 calc R U . . .
H8C H 0.667689 0.598520 0.860437 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2823(5) 0.3765(5) 0.5418(4) 0.067(2) Uani 0.614(6) 1 d . . P A 1
H34A H 0.311888 0.320668 0.527428 0.081 Uiso 0.614(6) 1 calc R U P A 1
H34B H 0.266271 0.359706 0.590223 0.081 Uiso 0.614(6) 1 calc R U P A 1
C37 C 0.38254(17) 0.7626(2) 0.40152(13) 0.0741(7) Uani 1 1 d . . . . .
H37A H 0.368974 0.830370 0.391809 0.089 Uiso 1 1 calc R U . . .
H37B H 0.356742 0.727449 0.352352 0.089 Uiso 1 1 calc R U . . .
C36 C 0.34792(14) 0.7289(3) 0.46267(12) 0.0843(9) Uani 1 1 d . . . . .
H36A H 0.317249 0.668293 0.446995 0.101 Uiso 1 1 calc R U . . .
H36B H 0.305736 0.774951 0.472901 0.101 Uiso 1 1 calc R U . . .
C35 C 0.2046(4) 0.3872(8) 0.4831(7) 0.0619(17) Uani 0.614(6) 1 d . . P A 1
H35A H 0.166659 0.431293 0.500764 0.093 Uiso 0.614(6) 1 calc R U P A 1
H35B H 0.175567 0.325922 0.471547 0.093 Uiso 0.614(6) 1 calc R U P A 1
H35C H 0.216978 0.411952 0.435611 0.093 Uiso 0.614(6) 1 calc R U P A 1
C32 C 0.3235(3) 0.5378(2) 0.60754(19) 0.0385(8) Uani 0.614(6) 1 d . . P A 1
H32A H 0.317377 0.511735 0.657618 0.046 Uiso 0.614(6) 1 calc R U P A 1
H32B H 0.264130 0.554718 0.575677 0.046 Uiso 0.614(6) 1 calc R U P A 1
C33 C 0.3548(2) 0.4586(2) 0.5654(2) 0.0602(12) Uani 0.614(6) 1 d . . P A 1
H33A H 0.409357 0.432109 0.599754 0.072 Uiso 0.614(6) 1 calc R U P A 1
H33B H 0.367408 0.483399 0.517477 0.072 Uiso 0.614(6) 1 calc R U P A 1
C33A C 0.2969(3) 0.4896(3) 0.5525(3) 0.0457(15) Uani 0.386(6) 1 d D . P A 2
H33C H 0.294608 0.524562 0.503603 0.055 Uiso 0.386(6) 1 calc R U P A 2
H33D H 0.242794 0.504066 0.567329 0.055 Uiso 0.386(6) 1 calc R U P A 2
C32A C 0.3727(5) 0.5238(4) 0.6156(4) 0.060(2) Uani 0.386(6) 1 d D . P A 2
H32C H 0.425505 0.496082 0.605520 0.071 Uiso 0.386(6) 1 calc R U P A 2
H32D H 0.367460 0.496332 0.665453 0.071 Uiso 0.386(6) 1 calc R U P A 2
C34A C 0.2994(7) 0.3815(6) 0.5358(8) 0.076(4) Uani 0.386(6) 1 d D . P A 2
H34C H 0.347095 0.365711 0.512193 0.091 Uiso 0.386(6) 1 calc R U P A 2
H34D H 0.306479 0.344097 0.584379 0.091 Uiso 0.386(6) 1 calc R U P A 2
C35A C 0.2104(10) 0.3645(16) 0.4781(13) 0.099(7) Uani 0.386(6) 1 d D . P A 2
H35D H 0.170331 0.339399 0.506209 0.149 Uiso 0.386(6) 1 calc R U P A 2
H35E H 0.216253 0.319170 0.438092 0.149 Uiso 0.386(6) 1 calc R U P A 2
H35F H 0.187541 0.424204 0.452761 0.149 Uiso 0.386(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C26 1.8327(14) . ?
P1 C20 1.8339(15) . ?
P1 C19 1.8353(15) . ?
P1 Mg1 2.6969(7) . ?
Si1 N1 1.7127(12) . ?
Si1 C13 1.8978(15) . ?
Si1 C16 1.9109(15) . ?
Si1 C19 1.9149(14) . ?
Si1 Mg1 3.2509(9) . ?
Mg1 N1 2.0348(14) . ?
Mg1 O1 2.0647(12) . ?
Mg1 C32A 2.098(5) . ?
Mg1 C32 2.175(3) . ?
O1 C36 1.441(2) . ?
O1 C39 1.4488(19) . ?
N1 C1 1.4175(17) . ?
C20 C21 1.396(2) . ?
C20 C25 1.404(2) . ?
C1 C2 1.4247(19) . ?
C1 C6 1.427(2) . ?
C26 C31 1.393(2) . ?
C26 C27 1.396(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.518(2) . ?
C16 C18 1.538(2) . ?
C16 C17 1.543(2) . ?
C16 H16 1.0000 . ?
C13 C14 1.533(2) . ?
C13 C15 1.535(2) . ?
C13 H13 1.0000 . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 C5 1.392(2) . ?
C6 C10 1.524(2) . ?
C31 C30 1.395(2) . ?
C31 H31 0.9500 . ?
C25 C24 1.388(2) . ?
C25 H25 0.9500 . ?
C10 C11 1.527(2) . ?
C10 C12 1.542(2) . ?
C10 H10 1.0000 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 C9 1.532(2) . ?
C7 C8 1.535(2) . ?
C7 H7 1.0000 . ?
C30 C29 1.382(2) . ?
C30 H30 0.9500 . ?
C29 C28 1.388(2) . ?
C29 H29 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28 0.9500 . ?
C5 C4 1.384(2) . ?
C5 H5 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C39 C38 1.514(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 C37 1.489(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 C35 1.391(9) . ?
C34 C33 1.613(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 C36 1.427(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32 C33 1.507(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33A C32A 1.486(5) . ?
C33A C34A 1.565(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C34A C35A 1.524(8) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?

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
C26 P1 C20 101.94(6) . . ?
C26 P1 C19 103.01(7) . . ?
C20 P1 C19 107.32(7) . . ?
C26 P1 Mg1 129.10(5) . . ?
C20 P1 Mg1 115.89(5) . . ?
C19 P1 Mg1 97.06(5) . . ?
N1 Si1 C13 112.04(6) . . ?
N1 Si1 C16 113.93(6) . . ?
C13 Si1 C16 108.66(7) . . ?
N1 Si1 C19 106.49(6) . . ?
C13 Si1 C19 110.15(7) . . ?
C16 Si1 C19 105.31(7) . . ?
N1 Si1 Mg1 32.79(4) . . ?
C13 Si1 Mg1 140.29(5) . . ?
C16 Si1 Mg1 105.50(5) . . ?
C19 Si1 Mg1 79.00(5) . . ?
N1 Mg1 O1 106.78(5) . . ?
N1 Mg1 C32A 128.39(14) . . ?
O1 Mg1 C32A 103.8(2) . . ?
N1 Mg1 C32 140.81(11) . . ?
O1 Mg1 C32 106.82(9) . . ?
N1 Mg1 P1 82.77(4) . . ?
O1 Mg1 P1 111.00(4) . . ?
C32A Mg1 P1 122.6(3) . . ?
C32 Mg1 P1 103.27(10) . . ?
N1 Mg1 Si1 27.12(3) . . ?
O1 Mg1 Si1 129.86(4) . . ?
C32A Mg1 Si1 121.23(17) . . ?
C32 Mg1 Si1 123.19(8) . . ?
P1 Mg1 Si1 63.31(2) . . ?
C36 O1 C39 105.96(14) . . ?
C36 O1 Mg1 120.90(11) . . ?
C39 O1 Mg1 126.68(10) . . ?
C1 N1 Si1 125.12(9) . . ?
C1 N1 Mg1 114.50(9) . . ?
Si1 N1 Mg1 120.09(6) . . ?
C21 C20 C25 118.26(13) . . ?
C21 C20 P1 124.82(11) . . ?
C25 C20 P1 116.87(11) . . ?
N1 C1 C2 121.04(12) . . ?
N1 C1 C6 121.33(12) . . ?
C2 C1 C6 117.49(12) . . ?
C31 C26 C27 119.10(13) . . ?
C31 C26 P1 119.95(11) . . ?
C27 C26 P1 120.88(11) . . ?
C3 C2 C1 120.13(14) . . ?
C3 C2 C7 118.41(13) . . ?
C1 C2 C7 121.46(13) . . ?
C18 C16 C17 109.45(13) . . ?
C18 C16 Si1 112.11(10) . . ?
C17 C16 Si1 115.17(10) . . ?
C18 C16 H16 106.5 . . ?
C17 C16 H16 106.5 . . ?
Si1 C16 H16 106.5 . . ?
C14 C13 C15 109.87(13) . . ?
C14 C13 Si1 116.77(10) . . ?
C15 C13 Si1 111.16(11) . . ?
C14 C13 H13 106.1 . . ?
C15 C13 H13 106.1 . . ?
Si1 C13 H13 106.1 . . ?
C22 C21 C20 120.42(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
P1 C19 Si1 114.64(8) . . ?
P1 C19 H19A 108.6 . . ?
Si1 C19 H19A 108.6 . . ?
P1 C19 H19B 108.6 . . ?
Si1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C5 C6 C1 120.06(13) . . ?
C5 C6 C10 117.63(13) . . ?
C1 C6 C10 122.27(12) . . ?
C26 C31 C30 120.25(14) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C24 C25 C20 120.99(14) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C6 C10 C11 111.08(13) . . ?
C6 C10 C12 112.79(13) . . ?
C11 C10 C12 109.47(14) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C28 C27 C26 120.48(14) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C22 C21 120.62(14) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C7 C9 112.42(13) . . ?
C2 C7 C8 111.09(15) . . ?
C9 C7 C8 110.03(14) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C29 C30 C31 120.14(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C29 C28 120.09(14) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C22 C23 C24 119.70(15) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.01(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C4 C3 C2 121.71(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C28 C27 119.94(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C4 C5 C6 121.79(15) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 C5 118.82(15) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C39 C38 105.30(15) . . ?
O1 C39 H39A 110.7 . . ?
C38 C39 H39A 110.7 . . ?
O1 C39 H39B 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C37 C38 C39 104.75(16) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C35 C34 C33 123.0(7) . . ?
C35 C34 H34A 106.6 . . ?
C33 C34 H34A 106.6 . . ?
C35 C34 H34B 106.6 . . ?
C33 C34 H34B 106.6 . . ?
H34A C34 H34B 106.5 . . ?
C36 C37 C38 107.50(17) . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C36 O1 108.42(18) . . ?
C37 C36 H36A 110.0 . . ?
O1 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O1 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C32 Mg1 121.1(2) . . ?
C33 C32 H32A 107.1 . . ?
Mg1 C32 H32A 107.1 . . ?
C33 C32 H32B 107.1 . . ?
Mg1 C32 H32B 107.1 . . ?
H32A C32 H32B 106.8 . . ?
C32 C33 C34 110.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C32A C33A C34A 113.9(6) . . ?
C32A C33A H33C 108.8 . . ?
C34A C33A H33C 108.8 . . ?
C32A C33A H33D 108.8 . . ?
C34A C33A H33D 108.8 . . ?
H33C C33A H33D 107.7 . . ?
C33A C32A Mg1 121.3(4) . . ?
C33A C32A H32C 107.0 . . ?
Mg1 C32A H32C 107.0 . . ?
C33A C32A H32D 107.0 . . ?
Mg1 C32A H32D 107.0 . . ?
H32C C32A H32D 106.8 . . ?
C35A C34A C33A 102.3(10) . . ?
C35A C34A H34C 111.3 . . ?
C33A C34A H34C 111.3 . . ?
C35A C34A H34D 111.3 . . ?
C33A C34A H34D 111.3 . . ?
H34C C34A H34D 109.2 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.041


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CyiPDipMgEt_2_MgEt2
_database_code_depnum_ccdc_archive 'CCDC 2528207'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H140 Mg4 N2 P2 Si2'
_chemical_formula_sum            'C74 H140 Mg4 N2 P2 Si2'
_chemical_formula_weight         1273.23

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.190(4)
_cell_length_b                   10.330(2)
_cell_length_c                   22.220(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.10(3)
_cell_angle_gamma                90
_cell_volume                     3988.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7842
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7842
_reflns_number_gt                4912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7842
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.23951(3) 0.28320(6) 0.44684(3) 0.03426(14) Uani 1 1 d . . . . .
Si1 Si 0.38141(3) 0.27072(6) 0.58379(3) 0.03487(15) Uani 1 1 d . . . . .
Mg1 Mg 0.22222(4) 0.41286(7) 0.54380(3) 0.03582(18) Uani 1 1 d . . . . .
Mg2 Mg 0.07681(4) 0.47442(8) 0.52581(3) 0.03780(18) Uani 1 1 d . . . . .
N1 N 0.33709(9) 0.40088(17) 0.59981(8) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.37231(11) 0.5080(2) 0.64260(10) 0.0353(5) Uani 1 1 d . . . . .
C20 C 0.20085(11) 0.1162(2) 0.42974(10) 0.0363(5) Uani 1 1 d . . . . .
H20 H 0.217208 0.073690 0.474078 0.044 Uiso 1 1 calc R U . . .
C32 C 0.16387(12) 0.6098(2) 0.51415(10) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.36294(12) 0.5253(2) 0.70232(10) 0.0398(5) Uani 1 1 d . . . . .
C19 C 0.34451(11) 0.2647(2) 0.48922(10) 0.0380(5) Uani 1 1 d . . . . .
H19A H 0.369184 0.334626 0.474689 0.046 Uiso 1 1 calc R U . . .
H19B H 0.359289 0.180955 0.476293 0.046 Uiso 1 1 calc R U . . .
C10 C 0.42557(12) 0.5942(2) 0.56163(11) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.417444 0.501492 0.547304 0.049 Uiso 1 1 calc R U . . .
C6 C 0.41522(12) 0.6029(2) 0.62571(10) 0.0386(5) Uani 1 1 d . . . . .
C26 C 0.21411(12) 0.3529(2) 0.36239(10) 0.0375(5) Uani 1 1 d . . . . .
H26 H 0.175494 0.293137 0.329777 0.045 Uiso 1 1 calc R U . . .
C16 C 0.34847(13) 0.1140(2) 0.60784(11) 0.0422(5) Uani 1 1 d . . . . .
H16 H 0.291534 0.122680 0.592143 0.051 Uiso 1 1 calc R U . . .
C36 C 0.01484(12) 0.5640(2) 0.58081(11) 0.0416(5) Uani 1 1 d . . . . .
C25 C 0.11222(12) 0.1147(2) 0.39757(11) 0.0434(5) Uani 1 1 d . . . . .
H25A H 0.093027 0.168101 0.424368 0.052 Uiso 1 1 calc R U . . .
H25B H 0.092725 0.152770 0.352477 0.052 Uiso 1 1 calc R U . . .
C21 C 0.23070(13) 0.0292(2) 0.38957(11) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.213318 0.064356 0.344042 0.051 Uiso 1 1 calc R U . . .
H21B H 0.287664 0.029442 0.410687 0.051 Uiso 1 1 calc R U . . .
C34 C 0.13942(11) 0.2894(2) 0.57277(11) 0.0410(5) Uani 1 1 d . . . . .
C4 C 0.43610(14) 0.7256(2) 0.72499(11) 0.0514(6) Uani 1 1 d . . . . .
H4 H 0.457261 0.798883 0.752565 0.062 Uiso 1 1 calc R U . . .
C3 C 0.39420(14) 0.6343(2) 0.74160(11) 0.0481(6) Uani 1 1 d . . . . .
H3 H 0.386598 0.646310 0.780778 0.058 Uiso 1 1 calc R U . . .
C13 C 0.49099(12) 0.2809(2) 0.61943(11) 0.0422(5) Uani 1 1 d . . . . .
H13 H 0.502164 0.354443 0.595597 0.051 Uiso 1 1 calc R U . . .
C7 C 0.31977(13) 0.4281(2) 0.72494(11) 0.0454(6) Uani 1 1 d . . . . .
H7 H 0.301437 0.357211 0.691136 0.054 Uiso 1 1 calc R U . . .
C27 C 0.28011(14) 0.3641(3) 0.34205(11) 0.0515(6) Uani 1 1 d . . . . .
H27A H 0.303926 0.277983 0.344988 0.062 Uiso 1 1 calc R U . . .
H27B H 0.319804 0.422999 0.373111 0.062 Uiso 1 1 calc R U . . .
C5 C 0.44656(13) 0.7082(2) 0.66775(11) 0.0450(6) Uani 1 1 d . . . . .
H5 H 0.475986 0.769931 0.656709 0.054 Uiso 1 1 calc R U . . .
C15 C 0.52898(13) 0.1615(3) 0.60458(12) 0.0524(6) Uani 1 1 d . . . . .
H15A H 0.583351 0.179967 0.616512 0.079 Uiso 1 1 calc R U . . .
H15B H 0.502870 0.140814 0.557126 0.079 Uiso 1 1 calc R U . . .
H15C H 0.524940 0.087738 0.630637 0.079 Uiso 1 1 calc R U . . .
C11 C 0.36552(14) 0.6731(3) 0.50555(11) 0.0524(6) Uani 1 1 d . . . . .
H11A H 0.313916 0.647949 0.500056 0.079 Uiso 1 1 calc R U . . .
H11B H 0.370521 0.656666 0.464128 0.079 Uiso 1 1 calc R U . . .
H11C H 0.373534 0.765443 0.516460 0.079 Uiso 1 1 calc R U . . .
C18 C 0.36047(14) -0.0092(2) 0.57510(12) 0.0499(6) Uani 1 1 d . . . . .
H18A H 0.415550 -0.028982 0.593098 0.075 Uiso 1 1 calc R U . . .
H18B H 0.340271 0.004031 0.526978 0.075 Uiso 1 1 calc R U . . .
H18C H 0.333277 -0.081384 0.584252 0.075 Uiso 1 1 calc R U . . .
C14 C 0.53142(13) 0.3157(3) 0.69398(11) 0.0542(7) Uani 1 1 d . . . . .
H14A H 0.524696 0.244809 0.720336 0.081 Uiso 1 1 calc R U . . .
H14B H 0.508795 0.395071 0.702157 0.081 Uiso 1 1 calc R U . . .
H14C H 0.586420 0.329383 0.706741 0.081 Uiso 1 1 calc R U . . .
C22 C 0.20175(14) -0.1091(2) 0.38588(12) 0.0499(6) Uani 1 1 d . . . . .
H22A H 0.222874 -0.146937 0.431071 0.060 Uiso 1 1 calc R U . . .
H22B H 0.220107 -0.161896 0.358315 0.060 Uiso 1 1 calc R U . . .
C33 C 0.19775(13) 0.7174(2) 0.56675(12) 0.0505(6) Uani 1 1 d . . . . .
H33A H 0.167374 0.724361 0.592642 0.076 Uiso 1 1 calc R U . . .
H33B H 0.196248 0.799999 0.544562 0.076 Uiso 1 1 calc R U . . .
H33C H 0.251155 0.696121 0.596474 0.076 Uiso 1 1 calc R U . . .
C24 C 0.08216(14) -0.0239(2) 0.39303(13) 0.0533(6) Uani 1 1 d . . . . .
H24A H 0.096994 -0.058052 0.438441 0.064 Uiso 1 1 calc R U . . .
H24B H 0.025259 -0.023149 0.369973 0.064 Uiso 1 1 calc R U . . .
C31 C 0.17450(15) 0.4845(3) 0.35464(11) 0.0548(7) Uani 1 1 d . . . . .
H31A H 0.130016 0.475553 0.365868 0.066 Uiso 1 1 calc R U . . .
H31B H 0.210977 0.546760 0.386233 0.066 Uiso 1 1 calc R U . . .
C23 C 0.11370(14) -0.1128(2) 0.35587(13) 0.0554(7) Uani 1 1 d . . . . .
H23A H 0.092793 -0.086130 0.308672 0.067 Uiso 1 1 calc R U . . .
H23B H 0.096534 -0.202624 0.357507 0.067 Uiso 1 1 calc R U . . .
C37 C 0.02233(13) 0.4784(3) 0.64011(11) 0.0552(7) Uani 1 1 d . . . . .
H37A H -0.019904 0.415577 0.625549 0.083 Uiso 1 1 calc R U . . .
H37B H 0.020045 0.532915 0.675333 0.083 Uiso 1 1 calc R U . . .
H37C H 0.071612 0.432345 0.657147 0.083 Uiso 1 1 calc R U . . .
C28 C 0.25233(16) 0.4160(3) 0.27108(12) 0.0642(8) Uani 1 1 d . . . . .
H28A H 0.296982 0.426431 0.260195 0.077 Uiso 1 1 calc R U . . .
H28B H 0.216752 0.352558 0.239600 0.077 Uiso 1 1 calc R U . . .
C30 C 0.14676(16) 0.5373(3) 0.28416(12) 0.0600(7) Uani 1 1 d . . . . .
H30A H 0.105630 0.480549 0.253130 0.072 Uiso 1 1 calc R U . . .
H30B H 0.124730 0.624722 0.282041 0.072 Uiso 1 1 calc R U . . .
C29 C 0.21167(17) 0.5447(3) 0.26282(13) 0.0621(7) Uani 1 1 d . . . . .
H29A H 0.249141 0.611084 0.289695 0.075 Uiso 1 1 calc R U . . .
H29B H 0.190847 0.571513 0.215644 0.075 Uiso 1 1 calc R U . . .
C8 C 0.37190(15) 0.3668(3) 0.79189(11) 0.0593(7) Uani 1 1 d . . . . .
H8A H 0.418719 0.333679 0.789882 0.089 Uiso 1 1 calc R U . . .
H8B H 0.344564 0.295419 0.801540 0.089 Uiso 1 1 calc R U . . .
H8C H 0.385733 0.432173 0.827042 0.089 Uiso 1 1 calc R U . . .
C17 C 0.38090(16) 0.0909(3) 0.68331(12) 0.0595(7) Uani 1 1 d . . . . .
H17A H 0.355036 0.016253 0.692058 0.089 Uiso 1 1 calc R U . . .
H17B H 0.372029 0.167847 0.704901 0.089 Uiso 1 1 calc R U . . .
H17C H 0.436277 0.073847 0.701003 0.089 Uiso 1 1 calc R U . . .
C35 C 0.06680(15) 0.2057(3) 0.55138(13) 0.0604(7) Uani 1 1 d . . . . .
H35A H 0.027428 0.252741 0.559709 0.091 Uiso 1 1 calc R U . . .
H35B H 0.079339 0.124841 0.576880 0.091 Uiso 1 1 calc R U . . .
H35C H 0.047258 0.185910 0.503876 0.091 Uiso 1 1 calc R U . . .
C12 C 0.50651(14) 0.6311(3) 0.56993(14) 0.0668(8) Uani 1 1 d . . . . .
H12A H 0.514767 0.723951 0.579329 0.100 Uiso 1 1 calc R U . . .
H12B H 0.511711 0.611117 0.528916 0.100 Uiso 1 1 calc R U . . .
H12C H 0.544807 0.581886 0.606863 0.100 Uiso 1 1 calc R U . . .
C9 C 0.24858(15) 0.4880(3) 0.72936(14) 0.0702(8) Uani 1 1 d . . . . .
H9A H 0.264542 0.561273 0.760299 0.105 Uiso 1 1 calc R U . . .
H9B H 0.223382 0.422687 0.745311 0.105 Uiso 1 1 calc R U . . .
H9C H 0.212537 0.518224 0.685279 0.105 Uiso 1 1 calc R U . . .
H32B H 0.104914 0.644449 0.476210 0.057(7) Uiso 1 1 d R . . . .
H36A H 0.060314 0.625449 0.597700 0.053(7) Uiso 1 1 d R . . . .
H32A H 0.194414 0.611349 0.485910 0.064(7) Uiso 1 1 d R . . . .
H36B H -0.034086 0.621849 0.567300 0.060(7) Uiso 1 1 d R . . . .
H34A H 0.160614 0.305049 0.621110 0.060(7) Uiso 1 1 d R . . . .
H34B H 0.177514 0.228849 0.566200 0.072(8) Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.837(2) . ?
P1 C20 1.852(2) . ?
P1 C26 1.871(2) . ?
P1 Mg1 2.6744(10) . ?
Si1 N1 1.7071(18) . ?
Si1 C16 1.895(2) . ?
Si1 C13 1.910(2) . ?
Si1 C19 1.913(2) . ?
Si1 Mg1 3.1582(11) . ?
Mg1 N1 2.0239(18) . ?
Mg1 C32 2.280(2) . ?
Mg1 C34 2.331(2) . ?
Mg1 Mg2 2.7210(11) . ?
Mg2 C36 2.236(2) . ?
Mg2 C34 2.263(2) . ?
Mg2 C32 2.276(2) . ?
Mg2 C36 2.308(2) 3_566 ?
Mg2 Mg2 2.7234(16) 3_566 ?
N1 C1 1.429(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.429(3) . ?
C20 C21 1.538(3) . ?
C20 C25 1.540(3) . ?
C32 C33 1.543(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.517(3) . ?
C10 C6 1.522(3) . ?
C10 C11 1.526(3) . ?
C10 C12 1.533(3) . ?
C6 C5 1.393(3) . ?
C26 C27 1.519(3) . ?
C26 C31 1.531(3) . ?
C16 C18 1.531(3) . ?
C16 C17 1.540(3) . ?
C36 C37 1.542(3) . ?
C25 C24 1.531(3) . ?
C21 C22 1.523(3) . ?
C34 C35 1.535(3) . ?
C4 C5 1.381(3) . ?
C4 C3 1.387(3) . ?
C13 C15 1.538(3) . ?
C13 C14 1.544(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.540(3) . ?
C27 C28 1.531(3) . ?
C22 C23 1.531(3) . ?
C24 C23 1.522(3) . ?
C31 C30 1.525(3) . ?
C28 C29 1.512(4) . ?
C30 C29 1.511(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 105.37(10) . . ?
C19 P1 C26 108.46(10) . . ?
C20 P1 C26 103.97(10) . . ?
C19 P1 Mg1 97.07(7) . . ?
C20 P1 Mg1 117.11(7) . . ?
C26 P1 Mg1 123.13(7) . . ?
N1 Si1 C16 111.02(9) . . ?
N1 Si1 C13 115.38(10) . . ?
C16 Si1 C13 111.74(10) . . ?
N1 Si1 C19 105.65(9) . . ?
C16 Si1 C19 105.64(10) . . ?
C13 Si1 C19 106.65(10) . . ?
N1 Si1 Mg1 35.37(6) . . ?
C16 Si1 Mg1 94.47(7) . . ?
C13 Si1 Mg1 148.72(8) . . ?
C19 Si1 Mg1 80.96(7) . . ?
N1 Mg1 C32 120.36(8) . . ?
N1 Mg1 C34 119.28(8) . . ?
C32 Mg1 C34 105.01(8) . . ?
N1 Mg1 P1 89.41(6) . . ?
C32 Mg1 P1 115.31(6) . . ?
C34 Mg1 P1 106.30(7) . . ?
N1 Mg1 Mg2 152.40(6) . . ?
C32 Mg1 Mg2 53.26(6) . . ?
C34 Mg1 Mg2 52.53(6) . . ?
P1 Mg1 Mg2 117.95(4) . . ?
N1 Mg1 Si1 29.23(5) . . ?
C32 Mg1 Si1 142.55(6) . . ?
C34 Mg1 Si1 111.06(6) . . ?
P1 Mg1 Si1 63.77(3) . . ?
Mg2 Mg1 Si1 163.58(4) . . ?
C36 Mg2 C34 113.52(9) . . ?
C36 Mg2 C32 113.22(9) . . ?
C34 Mg2 C32 107.42(8) . . ?
C36 Mg2 C36 106.38(7) . 3_566 ?
C34 Mg2 C36 110.63(9) . 3_566 ?
C32 Mg2 C36 105.39(8) . 3_566 ?
C36 Mg2 Mg1 140.05(6) . . ?
C34 Mg2 Mg1 54.83(6) . . ?
C32 Mg2 Mg1 53.40(6) . . ?
C36 Mg2 Mg1 113.45(7) 3_566 . ?
C36 Mg2 Mg2 54.41(6) . 3_566 ?
C34 Mg2 Mg2 128.77(7) . 3_566 ?
C32 Mg2 Mg2 123.27(7) . 3_566 ?
C36 Mg2 Mg2 51.96(6) 3_566 3_566 ?
Mg1 Mg2 Mg2 165.15(5) . 3_566 ?
C1 N1 Si1 127.74(13) . . ?
C1 N1 Mg1 116.50(13) . . ?
Si1 N1 Mg1 115.40(9) . . ?
C2 C1 N1 120.42(19) . . ?
C2 C1 C6 118.3(2) . . ?
N1 C1 C6 121.28(18) . . ?
C21 C20 C25 109.54(17) . . ?
C21 C20 P1 116.60(15) . . ?
C25 C20 P1 111.84(15) . . ?
C33 C32 Mg2 116.76(15) . . ?
C33 C32 Mg1 115.24(14) . . ?
Mg2 C32 Mg1 73.34(7) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 118.5(2) . . ?
C1 C2 C7 121.9(2) . . ?
P1 C19 Si1 111.97(11) . . ?
C6 C10 C11 112.28(18) . . ?
C6 C10 C12 113.61(19) . . ?
C11 C10 C12 109.9(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C10 118.9(2) . . ?
C1 C6 C10 121.57(19) . . ?
C27 C26 C31 109.6(2) . . ?
C27 C26 P1 115.61(15) . . ?
C31 C26 P1 111.11(15) . . ?
C18 C16 C17 108.41(19) . . ?
C18 C16 Si1 116.13(16) . . ?
C17 C16 Si1 114.24(17) . . ?
C37 C36 Mg2 110.57(16) . . ?
C37 C36 Mg2 122.18(16) . 3_566 ?
Mg2 C36 Mg2 73.63(7) . 3_566 ?
C24 C25 C20 110.55(19) . . ?
C22 C21 C20 111.25(19) . . ?
C35 C34 Mg2 95.66(15) . . ?
C35 C34 Mg1 149.19(17) . . ?
Mg2 C34 Mg1 72.63(7) . . ?
C5 C4 C3 118.9(2) . . ?
C4 C3 C2 121.8(2) . . ?
C15 C13 C14 110.41(18) . . ?
C15 C13 Si1 113.94(16) . . ?
C14 C13 Si1 114.92(16) . . ?
C2 C7 C8 111.81(19) . . ?
C2 C7 C9 112.3(2) . . ?
C8 C7 C9 109.6(2) . . ?
C26 C27 C28 111.3(2) . . ?
C4 C5 C6 121.9(2) . . ?
C21 C22 C23 110.9(2) . . ?
C23 C24 C25 112.0(2) . . ?
C30 C31 C26 111.9(2) . . ?
C24 C23 C22 111.6(2) . . ?
C29 C28 C27 111.6(2) . . ?
C29 C30 C31 111.4(2) . . ?
C30 C29 C28 111.7(2) . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.041



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2528202'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H72 Mg N O P Si, 0.5(C8 H10)'
_chemical_formula_sum            'C44 H77 Mg N O P Si'
_chemical_formula_weight         719.43

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.630(2)
_cell_length_b                   11.190(2)
_cell_length_c                   19.260(4)
_cell_angle_alpha                82.00(3)
_cell_angle_beta                 86.50(3)
_cell_angle_gamma                73.50(3)
_cell_volume                     2174.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            8524
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8524
_reflns_number_gt                7786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+1.0197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8524
_refine_ls_number_parameters     474
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47502(3) 0.32527(3) 0.29735(2) 0.02123(10) Uani 1 1 d . . . . .
Si1 Si 0.52361(4) 0.58639(3) 0.24236(2) 0.01860(11) Uani 1 1 d . . . . .
Mg1 Mg 0.71942(5) 0.32794(4) 0.31855(3) 0.02211(12) Uani 1 1 d . . . . .
N1 N 0.67849(11) 0.48374(11) 0.24482(6) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.78512(13) 0.50850(13) 0.20262(7) 0.0211(3) Uani 1 1 d . . . . .
C6 C 0.87262(15) 0.56698(14) 0.22875(8) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.81313(14) 0.46975(14) 0.13425(8) 0.0258(3) Uani 1 1 d . . . . .
C26 C 0.36277(14) 0.26460(14) 0.36135(8) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.273744 0.289272 0.340511 0.028 Uiso 1 1 calc R U . . .
C7 C 0.73543(15) 0.39631(15) 0.10234(8) 0.0266(3) Uani 1 1 d . . . . .
H7 H 0.659672 0.390261 0.134720 0.032 Uiso 1 1 calc R U . . .
C16 C 0.50192(15) 0.72584(14) 0.29324(8) 0.0282(3) Uani 1 1 d . . . . .
H16 H 0.570909 0.767967 0.275237 0.034 Uiso 1 1 calc R U . . .
C27 C 0.35075(17) 0.32067(15) 0.43091(8) 0.0303(3) Uani 1 1 d . . . . .
H27A H 0.438659 0.300430 0.451385 0.036 Uiso 1 1 calc R U . . .
H27B H 0.316403 0.413268 0.421748 0.036 Uiso 1 1 calc R U . . .
C19 C 0.40886(15) 0.49637(14) 0.28980(9) 0.0286(3) Uani 1 1 d . . . . .
H19A H 0.388896 0.521372 0.337461 0.034 Uiso 1 1 calc R U . . .
H19B H 0.325299 0.521157 0.264424 0.034 Uiso 1 1 calc R U . . .
C20 C 0.44022(15) 0.28987(14) 0.20985(8) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.457640 0.358723 0.175009 0.031 Uiso 1 1 calc R U . . .
C31 C 0.40959(17) 0.12028(15) 0.37539(9) 0.0320(3) Uani 1 1 d . . . . .
H31A H 0.411952 0.084990 0.330803 0.038 Uiso 1 1 calc R U . . .
H31B H 0.499832 0.093929 0.393483 0.038 Uiso 1 1 calc R U . . .
C10 C 0.85981(16) 0.60084(15) 0.30327(9) 0.0311(3) Uani 1 1 d . . . . .
H10 H 0.776568 0.585808 0.324518 0.037 Uiso 1 1 calc R U . . .
C37 C 0.99609(15) 0.20678(15) 0.25862(9) 0.0307(3) Uani 1 1 d . . . . .
H37A H 1.031335 0.224984 0.301153 0.037 Uiso 1 1 calc R U . . .
H37B H 0.995023 0.276147 0.220459 0.037 Uiso 1 1 calc R U . . .
C13 C 0.46539(16) 0.64909(16) 0.14907(8) 0.0313(3) Uani 1 1 d . . . . .
H13 H 0.500610 0.577073 0.121284 0.038 Uiso 1 1 calc R U . . .
C25 C 0.29743(16) 0.29236(17) 0.19926(9) 0.0316(3) Uani 1 1 d . . . . .
H25A H 0.238387 0.374666 0.208763 0.038 Uiso 1 1 calc R U . . .
H25B H 0.274214 0.226308 0.233011 0.038 Uiso 1 1 calc R U . . .
C9 C 0.68071(17) 0.46030(18) 0.02999(8) 0.0368(4) Uani 1 1 d . . . . .
H9A H 0.634074 0.548620 0.033062 0.055 Uiso 1 1 calc R U . . .
H9B H 0.620016 0.417533 0.015320 0.055 Uiso 1 1 calc R U . . .
H9C H 0.753269 0.455419 -0.004406 0.055 Uiso 1 1 calc R U . . .
C28 C 0.25887(17) 0.26855(17) 0.48324(9) 0.0341(4) Uani 1 1 d . . . . .
H28A H 0.255355 0.303822 0.527927 0.041 Uiso 1 1 calc R U . . .
H28B H 0.169163 0.295103 0.464435 0.041 Uiso 1 1 calc R U . . .
C21 C 0.53582(17) 0.16729(17) 0.18983(9) 0.0355(4) Uani 1 1 d . . . . .
H21A H 0.627213 0.170382 0.193852 0.043 Uiso 1 1 calc R U . . .
H21B H 0.522997 0.095311 0.222807 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3192(2) 0.06763(17) 0.42861(9) 0.0385(4) Uani 1 1 d . . . . .
H30A H 0.231553 0.085283 0.408176 0.046 Uiso 1 1 calc R U . . .
H30B H 0.355440 -0.024671 0.438614 0.046 Uiso 1 1 calc R U . . .
C8 C 0.82002(17) 0.26215(16) 0.09439(9) 0.0356(4) Uani 1 1 d . . . . .
H8A H 0.897926 0.265960 0.065190 0.053 Uiso 1 1 calc R U . . .
H8B H 0.768826 0.218200 0.072158 0.053 Uiso 1 1 calc R U . . .
H8C H 0.847202 0.216813 0.140753 0.053 Uiso 1 1 calc R U . . .
C5 C 0.97703(17) 0.59002(18) 0.18667(10) 0.0401(4) Uani 1 1 d . . . . .
H5 H 1.033752 0.629897 0.204570 0.048 Uiso 1 1 calc R U . . .
C17 C 0.36811(18) 0.82565(16) 0.28298(10) 0.0390(4) Uani 1 1 d . . . . .
H17A H 0.297360 0.785943 0.295764 0.058 Uiso 1 1 calc R U . . .
H17B H 0.360178 0.863157 0.233776 0.058 Uiso 1 1 calc R U . . .
H17C H 0.361788 0.891259 0.312898 0.058 Uiso 1 1 calc R U . . .
C18 C 0.52268(18) 0.68667(19) 0.37260(9) 0.0413(4) Uani 1 1 d . . . . .
H18A H 0.537255 0.756305 0.393681 0.062 Uiso 1 1 calc R U . . .
H18B H 0.599278 0.613238 0.380153 0.062 Uiso 1 1 calc R U . . .
H18C H 0.444710 0.665552 0.394413 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2771(2) 0.2706(2) 0.12415(10) 0.0437(4) Uani 1 1 d . . . . .
H24A H 0.185965 0.267049 0.119940 0.052 Uiso 1 1 calc R U . . .
H24B H 0.289936 0.342208 0.090823 0.052 Uiso 1 1 calc R U . . .
C38 C 1.07788(17) 0.08260(16) 0.23716(11) 0.0405(4) Uani 1 1 d . . . . .
H38A H 1.171403 0.066511 0.248259 0.049 Uiso 1 1 calc R U . . .
H38B H 1.070539 0.079703 0.186459 0.049 Uiso 1 1 calc R U . . .
C40 C 0.87369(17) 0.05779(15) 0.28538(11) 0.0389(4) Uani 1 1 d . . . . .
H40A H 0.825215 0.034496 0.249529 0.047 Uiso 1 1 calc R U . . .
H40B H 0.836302 0.036449 0.332255 0.047 Uiso 1 1 calc R U . . .
C29 C 0.30498(19) 0.12557(17) 0.49712(9) 0.0388(4) Uani 1 1 d . . . . .
H29A H 0.240954 0.094648 0.528827 0.047 Uiso 1 1 calc R U . . .
H29B H 0.390524 0.099108 0.520660 0.047 Uiso 1 1 calc R U . . .
C3 C 0.91901(18) 0.49547(19) 0.09461(9) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.935949 0.470401 0.049024 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7588(3) 0.2791(2) 0.43052(12) 0.0301(5) Uani 0.803(6) 1 d . . P A 1
H32 H 0.695667 0.230405 0.449212 0.036 Uiso 0.803(6) 1 calc R U P A 1
C14 C 0.5264(2) 0.75220(19) 0.11487(10) 0.0482(5) Uani 1 1 d . . . . .
H14A H 0.500945 0.775118 0.065693 0.072 Uiso 1 1 calc R U . . .
H14B H 0.622220 0.721255 0.117289 0.072 Uiso 1 1 calc R U . . .
H14C H 0.495081 0.826186 0.139757 0.072 Uiso 1 1 calc R U . . .
C4 C 1.0001(2) 0.5564(2) 0.11975(11) 0.0485(5) Uani 1 1 d . . . . .
H4 H 1.070291 0.574789 0.091453 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5138(2) 0.1479(2) 0.11455(10) 0.0478(5) Uani 1 1 d . . . . .
H22A H 0.535445 0.215304 0.081203 0.057 Uiso 1 1 calc R U . . .
H22B H 0.573150 0.066444 0.103937 0.057 Uiso 1 1 calc R U . . .
C33 C 0.7384(4) 0.3813(3) 0.47731(17) 0.0402(9) Uani 0.803(6) 1 d . . P A 1
H33A H 0.646817 0.404035 0.495714 0.048 Uiso 0.803(6) 1 calc R U P A 1
H33B H 0.756126 0.457278 0.450660 0.048 Uiso 0.803(6) 1 calc R U P A 1
C23 C 0.3720(2) 0.1495(2) 0.10494(10) 0.0500(5) Uani 1 1 d . . . . .
H23A H 0.359636 0.141000 0.055509 0.060 Uiso 1 1 calc R U . . .
H23B H 0.352959 0.077005 0.134901 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8515(2) 0.73900(19) 0.30576(12) 0.0501(5) Uani 1 1 d . . . . .
H11A H 0.936570 0.753656 0.291544 0.075 Uiso 1 1 calc R U . . .
H11B H 0.828677 0.759380 0.353620 0.075 Uiso 1 1 calc R U . . .
H11C H 0.784070 0.792407 0.273715 0.075 Uiso 1 1 calc R U . . .
C15 C 0.31550(19) 0.6893(2) 0.13936(10) 0.0485(5) Uani 1 1 d . . . . .
H15A H 0.274719 0.759511 0.166032 0.073 Uiso 1 1 calc R U . . .
H15B H 0.280193 0.618369 0.156349 0.073 Uiso 1 1 calc R U . . .
H15C H 0.296404 0.715659 0.089520 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9738(2) 0.5157(2) 0.34819(12) 0.0537(5) Uani 1 1 d . . . . .
H12A H 0.974354 0.427745 0.349205 0.081 Uiso 1 1 calc R U . . .
H12B H 0.962495 0.538038 0.396057 0.081 Uiso 1 1 calc R U . . .
H12C H 1.057047 0.527101 0.327921 0.081 Uiso 1 1 calc R U . . .
C39 C 1.01688(19) -0.01024(18) 0.28130(15) 0.0557(6) Uani 1 1 d . . . . .
H39A H 1.030954 -0.087511 0.258829 0.067 Uiso 1 1 calc R U . . .
H39B H 1.054759 -0.033316 0.328635 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8372(4) 0.3273(3) 0.53965(13) 0.0436(8) Uani 0.803(6) 1 d . . P A 1
H34A H 0.904016 0.374069 0.537325 0.052 Uiso 0.803(6) 1 calc R U P A 1
H34B H 0.789835 0.333957 0.585442 0.052 Uiso 0.803(6) 1 calc R U P A 1
C35 C 0.9005(3) 0.1924(3) 0.53052(13) 0.0455(7) Uani 0.803(6) 1 d . . P A 1
H35A H 0.850821 0.137277 0.556679 0.055 Uiso 0.803(6) 1 calc R U P A 1
H35B H 0.992047 0.164940 0.546809 0.055 Uiso 0.803(6) 1 calc R U P A 1
C36 C 0.8964(2) 0.1905(2) 0.45097(12) 0.0402(7) Uani 0.803(6) 1 d . . P A 1
H36A H 0.905882 0.104383 0.440110 0.048 Uiso 0.803(6) 1 calc R U P A 1
H36B H 0.966900 0.222228 0.425935 0.048 Uiso 0.803(6) 1 calc R U P A 1
C42 C 0.0257(3) 0.9254(3) 0.06491(17) 0.0961(12) Uani 1 1 d D . . . .
H42 H 0.039708 0.874998 0.109223 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1146(4) 0.9908(3) 0.03419(17) 0.0947(12) Uani 1 1 d D . . . .
H41 H 0.193931 0.984177 0.056582 0.114 Uiso 1 1 calc R U . . .
C43 C -0.0854(3) 0.9404(3) 0.0250(2) 0.0976(12) Uani 1 1 d D . . . .
C35A C 0.8526(17) 0.1785(11) 0.5328(5) 0.067(5) Uiso 0.197(6) 1 d D . P A 2
H35C H 0.811179 0.129941 0.569483 0.080 Uiso 0.197(6) 1 calc R U P A 2
H35D H 0.949115 0.143322 0.535216 0.080 Uiso 0.197(6) 1 calc R U P A 2
C36A C 0.8058(12) 0.1724(8) 0.4607(5) 0.052(3) Uiso 0.197(6) 1 d D . P A 2
H36C H 0.867710 0.103625 0.438321 0.063 Uiso 0.197(6) 1 calc R U P A 2
H36D H 0.717961 0.157729 0.464275 0.063 Uiso 0.197(6) 1 calc R U P A 2
C32A C 0.8005(11) 0.2987(8) 0.4186(4) 0.028(2) Uiso 0.197(6) 1 d D . P A 2
H32A H 0.895177 0.291487 0.407290 0.033 Uiso 0.197(6) 1 calc R U P A 2
O1 O 0.86435(10) 0.19181(10) 0.27264(6) 0.0281(2) Uani 1 1 d . . . . .
C34A C 0.813(3) 0.3147(13) 0.5430(6) 0.112(14) Uiso 0.197(6) 1 d D . P A 2
H34C H 0.888706 0.337753 0.559307 0.135 Uiso 0.197(6) 1 calc R U P A 2
H34D H 0.741400 0.331408 0.578621 0.135 Uiso 0.197(6) 1 calc R U P A 2
C33A C 0.7678(13) 0.3912(8) 0.4733(6) 0.024(3) Uiso 0.197(6) 1 d D . P A 2
H33C H 0.813997 0.456980 0.461313 0.028 Uiso 0.197(6) 1 calc R U P A 2
H33D H 0.672224 0.432261 0.475305 0.028 Uiso 0.197(6) 1 calc R U P A 2
C44 C -0.1786(6) 0.8709(6) 0.0607(4) 0.205(3) Uani 1 1 d D . . . .
H47A H -0.266740 0.909599 0.042149 0.307 Uiso 1 1 calc R U . . .
H47B H -0.180945 0.874797 0.111332 0.307 Uiso 1 1 calc R U . . .
H47C H -0.148900 0.782875 0.051989 0.307 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8307(16) . ?
P1 C26 1.8580(16) . ?
P1 C20 1.8653(16) . ?
P1 Mg1 2.6635(8) . ?
Si1 N1 1.7182(13) . ?
Si1 C13 1.9084(17) . ?
Si1 C16 1.9085(16) . ?
Si1 C19 1.9087(16) . ?
Si1 Mg1 3.2591(14) . ?
Mg1 N1 2.0496(15) . ?
Mg1 O1 2.0860(14) . ?
Mg1 C32A 2.105(8) . ?
Mg1 C32 2.186(2) . ?
N1 C1 1.4231(18) . ?
C1 C6 1.429(2) . ?
C1 C2 1.431(2) . ?
C6 C5 1.396(2) . ?
C6 C10 1.523(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.524(2) . ?
C26 C31 1.538(2) . ?
C26 C27 1.540(2) . ?
C26 H26 1.0000 . ?
C7 C8 1.538(2) . ?
C7 C9 1.542(2) . ?
C7 H7 1.0000 . ?
C16 C18 1.542(2) . ?
C16 C17 1.543(2) . ?
C16 H16 1.0000 . ?
C27 C28 1.533(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.536(2) . ?
C20 C21 1.540(2) . ?
C20 H20 1.0000 . ?
C31 C30 1.535(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C10 C11 1.531(2) . ?
C10 C12 1.538(3) . ?
C10 H10 1.0000 . ?
C37 O1 1.4616(18) . ?
C37 C38 1.513(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C13 C14 1.532(3) . ?
C13 C15 1.543(2) . ?
C13 H13 1.0000 . ?
C25 C24 1.538(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 C29 1.524(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 C22 1.537(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C30 C29 1.531(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 C4 1.381(3) . ?
C5 H5 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C23 1.520(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C38 C39 1.514(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 O1 1.4612(19) . ?
C40 C39 1.499(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C32 C33 1.513(4) . ?
C32 C36 1.554(3) . ?
C32 H32 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C22 C23 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C33 C34 1.582(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C34 C35 1.498(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.539(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C42 C43 1.4055(19) . ?
C42 C41 1.408(2) . ?
C42 H42 0.9500 . ?
C41 C43 1.286(5) 2_575 ?
C41 H41 0.9500 . ?
C43 C44 1.505(2) . ?
C35A C34A 1.500(9) . ?
C35A C36A 1.520(8) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C32A 1.516(8) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C32A C33A 1.535(8) . ?
C32A H32A 1.0000 . ?
C34A C33A 1.513(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C44 H47A 0.9800 . ?
C44 H47B 0.9800 . ?
C44 H47C 0.9800 . ?

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 C26 104.53(7) . . ?
C19 P1 C20 102.52(8) . . ?
C26 P1 C20 106.35(7) . . ?
C19 P1 Mg1 94.17(6) . . ?
C26 P1 Mg1 127.26(5) . . ?
C20 P1 Mg1 117.09(6) . . ?
N1 Si1 C13 112.80(7) . . ?
N1 Si1 C16 114.68(7) . . ?
C13 Si1 C16 108.40(8) . . ?
N1 Si1 C19 106.76(7) . . ?
C13 Si1 C19 109.55(8) . . ?
C16 Si1 C19 104.22(7) . . ?
N1 Si1 Mg1 33.18(4) . . ?
C13 Si1 Mg1 135.66(6) . . ?
C16 Si1 Mg1 112.85(5) . . ?
C19 Si1 Mg1 75.53(5) . . ?
N1 Mg1 O1 105.51(6) . . ?
N1 Mg1 C32A 130.6(3) . . ?
O1 Mg1 C32A 98.2(3) . . ?
N1 Mg1 C32 139.09(8) . . ?
O1 Mg1 C32 103.43(8) . . ?
N1 Mg1 P1 84.55(5) . . ?
O1 Mg1 P1 114.38(4) . . ?
C32A Mg1 P1 123.5(3) . . ?
C32 Mg1 P1 108.86(8) . . ?
N1 Mg1 Si1 27.31(4) . . ?
O1 Mg1 Si1 128.36(4) . . ?
C32A Mg1 Si1 127.2(2) . . ?
C32 Mg1 Si1 126.95(7) . . ?
P1 Mg1 Si1 63.08(3) . . ?
C1 N1 Si1 122.74(10) . . ?
C1 N1 Mg1 117.40(9) . . ?
Si1 N1 Mg1 119.50(7) . . ?
N1 C1 C6 120.92(13) . . ?
N1 C1 C2 121.48(13) . . ?
C6 C1 C2 117.51(13) . . ?
C5 C6 C1 120.09(15) . . ?
C5 C6 C10 117.88(14) . . ?
C1 C6 C10 121.98(13) . . ?
C3 C2 C1 119.70(15) . . ?
C3 C2 C7 117.05(14) . . ?
C1 C2 C7 123.21(13) . . ?
C31 C26 C27 109.90(13) . . ?
C31 C26 P1 110.52(11) . . ?
C27 C26 P1 111.82(10) . . ?
C31 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
P1 C26 H26 108.2 . . ?
C2 C7 C8 111.18(13) . . ?
C2 C7 C9 112.69(14) . . ?
C8 C7 C9 108.41(13) . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C18 C16 C17 108.23(14) . . ?
C18 C16 Si1 113.07(12) . . ?
C17 C16 Si1 114.07(11) . . ?
C18 C16 H16 107.0 . . ?
C17 C16 H16 107.0 . . ?
Si1 C16 H16 107.0 . . ?
C28 C27 C26 111.05(13) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
P1 C19 Si1 114.16(8) . . ?
P1 C19 H19A 108.7 . . ?
Si1 C19 H19A 108.7 . . ?
P1 C19 H19B 108.7 . . ?
Si1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C25 C20 C21 110.87(13) . . ?
C25 C20 P1 115.37(11) . . ?
C21 C20 P1 112.39(11) . . ?
C25 C20 H20 105.8 . . ?
C21 C20 H20 105.8 . . ?
P1 C20 H20 105.8 . . ?
C30 C31 C26 111.63(14) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C6 C10 C11 112.72(15) . . ?
C6 C10 C12 110.94(15) . . ?
C11 C10 C12 109.95(16) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
O1 C37 C38 105.15(13) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C14 C13 C15 110.93(16) . . ?
C14 C13 Si1 112.50(13) . . ?
C15 C13 Si1 116.03(12) . . ?
C14 C13 H13 105.5 . . ?
C15 C13 H13 105.5 . . ?
Si1 C13 H13 105.5 . . ?
C20 C25 C24 111.27(14) . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C28 C27 111.45(14) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C22 C21 C20 111.08(16) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C29 C30 C31 111.52(14) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 C6 121.79(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 C25 111.65(16) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C37 C38 C39 102.22(15) . . ?
C37 C38 H38A 111.3 . . ?
C39 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C39 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O1 C40 C39 106.35(14) . . ?
O1 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C28 C29 C30 110.90(14) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C4 C3 C2 122.00(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C33 C32 C36 103.44(19) . . ?
C33 C32 Mg1 120.25(18) . . ?
C36 C32 Mg1 116.85(17) . . ?
C33 C32 H32 104.9 . . ?
C36 C32 H32 104.9 . . ?
Mg1 C32 H32 104.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C4 C3 118.82(16) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C23 C22 C21 111.20(16) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C32 C33 C34 107.0(2) . . ?
C32 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C24 C23 C22 111.07(16) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C39 C38 104.51(15) . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C35 C34 C33 105.7(2) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 103.75(19) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C35 C36 C32 103.8(2) . . ?
C35 C36 H36A 111.0 . . ?
C32 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C32 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C43 C42 C41 114.9(3) . . ?
C43 C42 H42 122.5 . . ?
C41 C42 H42 122.5 . . ?
C43 C41 C42 118.1(3) 2_575 . ?
C43 C41 H41 120.9 2_575 . ?
C42 C41 H41 120.9 . . ?
C41 C43 C42 127.0(4) 2_575 . ?
C41 C43 C44 120.1(4) 2_575 . ?
C42 C43 C44 112.8(4) . . ?
C34A C35A C36A 106.4(5) . . ?
C34A C35A H35C 110.5 . . ?
C36A C35A H35C 110.5 . . ?
C34A C35A H35D 110.5 . . ?
C36A C35A H35D 110.5 . . ?
H35C C35A H35D 108.6 . . ?
C32A C36A C35A 105.7(5) . . ?
C32A C36A H36C 110.6 . . ?
C35A C36A H36C 110.6 . . ?
C32A C36A H36D 110.6 . . ?
C35A C36A H36D 110.6 . . ?
H36C C36A H36D 108.7 . . ?
C36A C32A C33A 104.4(5) . . ?
C36A C32A Mg1 115.2(6) . . ?
C33A C32A Mg1 126.5(6) . . ?
C36A C32A H32A 102.5 . . ?
C33A C32A H32A 102.5 . . ?
Mg1 C32A H32A 102.5 . . ?
C40 O1 C37 108.82(12) . . ?
C40 O1 Mg1 123.26(10) . . ?
C37 O1 Mg1 120.42(9) . . ?
C35A C34A C33A 108.0(5) . . ?
C35A C34A H34C 110.1 . . ?
C33A C34A H34C 110.1 . . ?
C35A C34A H34D 110.1 . . ?
C33A C34A H34D 110.1 . . ?
H34C C34A H34D 108.4 . . ?
C34A C33A C32A 106.4(5) . . ?
C34A C33A H33C 110.4 . . ?
C32A C33A H33C 110.4 . . ?
C34A C33A H33D 110.4 . . ?
C32A C33A H33D 110.4 . . ?
H33C C33A H33D 108.6 . . ?
C43 C44 H47A 109.5 . . ?
C43 C44 H47B 109.5 . . ?
H47A C44 H47B 109.5 . . ?
C43 C44 H47C 109.5 . . ?
H47A C44 H47C 109.5 . . ?
H47B C44 H47C 109.5 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.050


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_Cy
_database_code_depnum_ccdc_archive 'CCDC 2528204'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H128 Mg2 N2 O2 P2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C84 H140 Mg2 N2 O2 P2 Si2'
_chemical_formula_weight         1376.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8577(11)
_cell_length_b                   19.8810(13)
_cell_length_c                   26.5216(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.826(6)
_cell_angle_gamma                90.00
_cell_volume                     8360.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    12188
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      28.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9743
_exptl_absorpt_correction_T_max  1.0000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 30 6.4592
15 -7 2 1.6856
-3 -5 -2 3.3244
-30 3 16 1.6585
-1 10 2 2.9021
-30 -8 -3 2.5307
3 0 -1 2.1226
-15 8 0 2.0731
-1 -1 -10 6.4673
-6 5 3 2.0706
15 -12 -4 1.3574
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            49582
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16403
_reflns_number_gt                13263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.4, Darmstadt 2024
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+3.3659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16403
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P2 P 0.42847(3) 0.79469(2) 0.31403(2) 0.01868(10) Uani 1 1 d . . . . .
Si1 Si -0.01543(3) 0.63786(2) 0.32153(2) 0.01958(10) Uani 1 1 d . . . . .
P1 P 0.15943(3) 0.64622(2) 0.26558(2) 0.01905(10) Uani 1 1 d . . . . .
Si2 Si 0.52254(3) 0.82216(2) 0.41871(2) 0.01814(10) Uani 1 1 d . . . . .
Mg2 Mg 0.34084(3) 0.75296(3) 0.39155(2) 0.01803(12) Uani 1 1 d . . . . .
Mg1 Mg 0.16570(3) 0.70372(3) 0.35680(2) 0.01858(12) Uani 1 1 d . . . . .
O2 O 0.21868(7) 0.78776(5) 0.38930(4) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.27022(7) 0.66747(5) 0.39434(4) 0.0196(2) Uani 1 1 d . . . . .
N2 N 0.44781(8) 0.76314(7) 0.43412(5) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.03778(8) 0.69663(7) 0.35743(5) 0.0192(3) Uani 1 1 d . . . . .
C32 C 0.46270(10) 0.71392(8) 0.47285(6) 0.0201(3) Uani 1 1 d . . . . .
C63 C 0.23670(10) 0.69259(8) 0.43937(6) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.06409(10) 0.59790(8) 0.27734(6) 0.0222(3) Uani 1 1 d . . . . .
H19A H 0.080920 0.553764 0.291530 0.027 Uiso 1 1 calc R U . . .
H19B H 0.035427 0.589284 0.244560 0.027 Uiso 1 1 calc R U . . .
C37 C 0.49499(11) 0.64936(9) 0.46039(6) 0.0239(4) Uani 1 1 d . . . . .
C1 C -0.00315(10) 0.74971(9) 0.38480(6) 0.0210(3) Uani 1 1 d . . . . .
C50 C 0.50832(11) 0.84345(8) 0.34849(6) 0.0209(3) Uani 1 1 d . . . . .
H50A H 0.493588 0.891700 0.345575 0.025 Uiso 1 1 calc R U . . .
H50B H 0.563154 0.836972 0.331790 0.025 Uiso 1 1 calc R U . . .
C57 C 0.48488(11) 0.72422(8) 0.28279(6) 0.0211(3) Uani 1 1 d . . . . .
H57 H 0.484122 0.686403 0.307640 0.025 Uiso 1 1 calc R U . . .
C68 C 0.20745(10) 0.75690(8) 0.43645(6) 0.0187(3) Uani 1 1 d . . . . .
C6 C -0.03974(11) 0.73864(9) 0.43306(6) 0.0249(4) Uani 1 1 d . . . . .
C20 C 0.12676(11) 0.70552(9) 0.21508(6) 0.0248(4) Uani 1 1 d . . . . .
H20 H 0.076485 0.729298 0.228808 0.030 Uiso 1 1 calc R U . . .
C26 C 0.23476(11) 0.58227(9) 0.24126(6) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.282262 0.606751 0.224982 0.029 Uiso 1 1 calc R U . . .
C2 C -0.00514(11) 0.81620(9) 0.36528(6) 0.0250(4) Uani 1 1 d . . . . .
C69 C 0.16204(11) 0.79777(9) 0.47535(6) 0.0232(4) Uani 1 1 d . . . . .
H69A H 0.161520 0.772122 0.507337 0.028 Uiso 1 1 calc R U . . .
H69B H 0.102742 0.803769 0.464044 0.028 Uiso 1 1 calc R U . . .
C41 C 0.52052(12) 0.63090(9) 0.40695(6) 0.0262(4) Uani 1 1 d . . . . .
H41 H 0.519970 0.673161 0.386500 0.031 Uiso 1 1 calc R U . . .
C44 C 0.63448(11) 0.79034(9) 0.42927(7) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.634339 0.742542 0.417528 0.031 Uiso 1 1 calc R U . . .
C33 C 0.44421(11) 0.72643(9) 0.52461(6) 0.0234(4) Uani 1 1 d . . . . .
C13 C -0.10256(11) 0.67927(10) 0.28245(7) 0.0294(4) Uani 1 1 d . . . . .
H13 H -0.078096 0.722872 0.270849 0.035 Uiso 1 1 calc R U . . .
C70 C 0.20030(11) 0.86686(8) 0.48560(6) 0.0242(4) Uani 1 1 d . . . . .
H70A H 0.200314 0.893145 0.453898 0.029 Uiso 1 1 calc R U . . .
H70B H 0.259591 0.861356 0.497065 0.029 Uiso 1 1 calc R U . . .
C62 C 0.57796(11) 0.73402(9) 0.27003(7) 0.0292(4) Uani 1 1 d . . . . .
H62A H 0.609745 0.748051 0.300662 0.035 Uiso 1 1 calc R U . . .
H62B H 0.583289 0.769991 0.244459 0.035 Uiso 1 1 calc R U . . .
C10 C -0.04533(12) 0.66932(10) 0.45681(6) 0.0294(4) Uani 1 1 d . . . . .
H10 H -0.019441 0.636535 0.432988 0.035 Uiso 1 1 calc R U . . .
C51 C 0.38898(11) 0.85188(8) 0.26389(6) 0.0218(3) Uani 1 1 d . . . . .
H51 H 0.348961 0.825229 0.242337 0.026 Uiso 1 1 calc R U . . .
C47 C 0.50613(11) 0.90743(9) 0.45011(6) 0.0260(4) Uani 1 1 d . . . . .
H47 H 0.510222 0.900263 0.487390 0.031 Uiso 1 1 calc R U . . .
C60 C 0.56535(12) 0.64164(10) 0.20445(7) 0.0321(4) Uani 1 1 d . . . . .
H60A H 0.588890 0.597703 0.194148 0.038 Uiso 1 1 calc R U . . .
H60B H 0.570882 0.673185 0.175804 0.038 Uiso 1 1 calc R U . . .
C7 C 0.02560(12) 0.83420(9) 0.31261(7) 0.0288(4) Uani 1 1 d . . . . .
H7 H 0.045565 0.791838 0.296330 0.035 Uiso 1 1 calc R U . . .
C5 C -0.07283(11) 0.79258(10) 0.45994(7) 0.0311(4) Uani 1 1 d . . . . .
H5 H -0.097251 0.784333 0.491849 0.037 Uiso 1 1 calc R U . . .
C61 C 0.61517(12) 0.66838(10) 0.24961(7) 0.0317(4) Uani 1 1 d . . . . .
H61A H 0.674257 0.676357 0.239633 0.038 Uiso 1 1 calc R U . . .
H61B H 0.615620 0.634092 0.276676 0.038 Uiso 1 1 calc R U . . .
C58 C 0.43421(11) 0.69853(9) 0.23676(6) 0.0271(4) Uani 1 1 d . . . . .
H58A H 0.374947 0.690653 0.246411 0.032 Uiso 1 1 calc R U . . .
H58B H 0.434508 0.733029 0.209847 0.032 Uiso 1 1 calc R U . . .
C42 C 0.45736(13) 0.58202(10) 0.38242(7) 0.0341(4) Uani 1 1 d . . . . .
H42A H 0.456351 0.540027 0.401756 0.051 Uiso 1 1 calc R U . . .
H42B H 0.474364 0.572509 0.347762 0.051 Uiso 1 1 calc R U . . .
H42C H 0.401020 0.602277 0.382063 0.051 Uiso 1 1 calc R U . . .
C38 C 0.41416(12) 0.79485(10) 0.54332(6) 0.0283(4) Uani 1 1 d . . . . .
H38 H 0.402169 0.824050 0.513368 0.034 Uiso 1 1 calc R U . . .
C36 C 0.50440(13) 0.60013(10) 0.49771(7) 0.0337(4) Uani 1 1 d . . . . .
H36 H 0.525063 0.556999 0.488669 0.040 Uiso 1 1 calc R U . . .
C71 C 0.15168(13) 0.90570(10) 0.52560(7) 0.0344(4) Uani 1 1 d . . . . .
H71A H 0.144616 0.876590 0.555527 0.041 Uiso 1 1 calc R U . . .
H71B H 0.094785 0.916578 0.512076 0.041 Uiso 1 1 calc R U . . .
C59 C 0.47212(12) 0.63317(10) 0.21687(7) 0.0326(4) Uani 1 1 d . . . . .
H59A H 0.466079 0.597402 0.242545 0.039 Uiso 1 1 calc R U . . .
H59B H 0.440701 0.618954 0.186155 0.039 Uiso 1 1 calc R U . . .
C52 C 0.45508(12) 0.88206(9) 0.22852(6) 0.0275(4) Uani 1 1 d . . . . .
H52A H 0.496501 0.908565 0.248515 0.033 Uiso 1 1 calc R U . . .
H52B H 0.485771 0.845312 0.211526 0.033 Uiso 1 1 calc R U . . .
C16 C -0.05779(12) 0.56047(9) 0.35574(7) 0.0284(4) Uani 1 1 d . . . . .
H16 H -0.099666 0.576411 0.380922 0.034 Uiso 1 1 calc R U . . .
C34 C 0.45529(13) 0.67566(10) 0.56029(7) 0.0315(4) Uani 1 1 d . . . . .
H34 H 0.442406 0.684727 0.594498 0.038 Uiso 1 1 calc R U . . .
C56 C 0.33710(12) 0.90818(10) 0.28870(7) 0.0299(4) Uani 1 1 d . . . . .
H56A H 0.292633 0.887792 0.309606 0.036 Uiso 1 1 calc R U . . .
H56B H 0.374409 0.935049 0.311166 0.036 Uiso 1 1 calc R U . . .
C4 C -0.07125(12) 0.85763(10) 0.44167(8) 0.0360(5) Uani 1 1 d . . . . .
H4 H -0.092212 0.893954 0.461100 0.043 Uiso 1 1 calc R U . . .
C43 C 0.60975(13) 0.60161(10) 0.40497(8) 0.0361(5) Uani 1 1 d . . . . .
H43A H 0.648437 0.630113 0.424644 0.054 Uiso 1 1 calc R U . . .
H43B H 0.628134 0.599889 0.369876 0.054 Uiso 1 1 calc R U . . .
H43C H 0.609778 0.556078 0.419135 0.054 Uiso 1 1 calc R U . . .
C31 C 0.19763(13) 0.53274(10) 0.20254(7) 0.0329(4) Uani 1 1 d . . . . .
H31A H 0.180439 0.557660 0.171755 0.039 Uiso 1 1 calc R U . . .
H31B H 0.146627 0.511507 0.216610 0.039 Uiso 1 1 calc R U . . .
C21 C 0.19210(13) 0.76098(10) 0.20728(7) 0.0332(4) Uani 1 1 d . . . . .
H21A H 0.208904 0.780080 0.240404 0.040 Uiso 1 1 calc R U . . .
H21B H 0.242958 0.741441 0.191778 0.040 Uiso 1 1 calc R U . . .
C46 C 0.70372(12) 0.82594(11) 0.39898(8) 0.0360(5) Uani 1 1 d . . . . .
H46A H 0.707768 0.873063 0.409587 0.054 Uiso 1 1 calc R U . . .
H46B H 0.689475 0.823882 0.362930 0.054 Uiso 1 1 calc R U . . .
H46C H 0.757921 0.803511 0.405153 0.054 Uiso 1 1 calc R U . . .
C27 C 0.27093(13) 0.54421(10) 0.28745(7) 0.0349(4) Uani 1 1 d . . . . .
H27A H 0.300843 0.576549 0.309749 0.042 Uiso 1 1 calc R U . . .
H27B H 0.223730 0.524783 0.306675 0.042 Uiso 1 1 calc R U . . .
C64 C 0.24603(13) 0.64696(9) 0.48471(7) 0.0317(4) Uani 1 1 d . . . . .
H64A H 0.210975 0.664923 0.512208 0.038 Uiso 1 1 calc R U . . .
H64B H 0.305538 0.648059 0.496500 0.038 Uiso 1 1 calc R U . . .
C3 C -0.03838(12) 0.86851(10) 0.39436(7) 0.0330(4) Uani 1 1 d . . . . .
H3 H -0.038309 0.912904 0.381112 0.040 Uiso 1 1 calc R U . . .
C8 C 0.09917(13) 0.88364(10) 0.31373(8) 0.0362(4) Uani 1 1 d . . . . .
H8A H 0.080166 0.926888 0.327179 0.054 Uiso 1 1 calc R U . . .
H8B H 0.120003 0.890028 0.279456 0.054 Uiso 1 1 calc R U . . .
H8C H 0.144604 0.865759 0.335289 0.054 Uiso 1 1 calc R U . . .
C53 C 0.41295(14) 0.92755(10) 0.18872(7) 0.0358(5) Uani 1 1 d . . . . .
H53A H 0.456801 0.948103 0.167457 0.043 Uiso 1 1 calc R U . . .
H53B H 0.375630 0.900115 0.166656 0.043 Uiso 1 1 calc R U . . .
C66 C 0.25757(14) 0.52627(10) 0.51559(7) 0.0373(5) Uani 1 1 d . . . . .
H66A H 0.241147 0.479673 0.506676 0.045 Uiso 1 1 calc R U . . .
H66B H 0.319904 0.528783 0.515079 0.045 Uiso 1 1 calc R U . . .
C35 C 0.48438(14) 0.61262(11) 0.54750(7) 0.0386(5) Uani 1 1 d . . . . .
H35 H 0.490553 0.578473 0.572336 0.046 Uiso 1 1 calc R U . . .
C9 C -0.04653(14) 0.86308(11) 0.27950(8) 0.0398(5) Uani 1 1 d . . . . .
H9A H -0.094997 0.832534 0.280226 0.060 Uiso 1 1 calc R U . . .
H9B H -0.027298 0.867853 0.244728 0.060 Uiso 1 1 calc R U . . .
H9C H -0.063117 0.907211 0.292502 0.060 Uiso 1 1 calc R U . . .
C55 C 0.29624(14) 0.95441(10) 0.24933(7) 0.0359(5) Uani 1 1 d . . . . .
H55A H 0.253267 0.928889 0.229796 0.043 Uiso 1 1 calc R U . . .
H55B H 0.267417 0.991910 0.266577 0.043 Uiso 1 1 calc R U . . .
C24 C 0.05876(14) 0.73438(11) 0.13143(7) 0.0378(5) Uani 1 1 d . . . . .
H24A H 0.041015 0.715986 0.098252 0.045 Uiso 1 1 calc R U . . .
H24B H 0.008157 0.752639 0.148052 0.045 Uiso 1 1 calc R U . . .
C54 C 0.36147(15) 0.98283(10) 0.21343(8) 0.0404(5) Uani 1 1 d . . . . .
H54A H 0.332392 1.009582 0.186932 0.048 Uiso 1 1 calc R U . . .
H54B H 0.399907 1.013295 0.232311 0.048 Uiso 1 1 calc R U . . .
C48 C 0.57245(14) 0.96039(10) 0.43636(8) 0.0403(5) Uani 1 1 d . . . . .
H48A H 0.574097 0.965353 0.399627 0.061 Uiso 1 1 calc R U . . .
H48B H 0.627943 0.946017 0.449026 0.061 Uiso 1 1 calc R U . . .
H48C H 0.557616 1.003592 0.451661 0.061 Uiso 1 1 calc R U . . .
C29 C 0.29186(14) 0.43986(10) 0.23478(8) 0.0394(5) Uani 1 1 d . . . . .
H29A H 0.333708 0.405596 0.224756 0.047 Uiso 1 1 calc R U . . .
H29B H 0.243795 0.416291 0.250344 0.047 Uiso 1 1 calc R U . . .
C14 C -0.13270(14) 0.64352(12) 0.23402(7) 0.0405(5) Uani 1 1 d . . . . .
H14A H -0.161255 0.601508 0.242856 0.061 Uiso 1 1 calc R U . . .
H14B H -0.084071 0.633491 0.212913 0.061 Uiso 1 1 calc R U . . .
H14C H -0.171998 0.672768 0.215444 0.061 Uiso 1 1 calc R U . . .
C25 C 0.09677(14) 0.67772(10) 0.16397(7) 0.0343(4) Uani 1 1 d . . . . .
H25A H 0.053852 0.642354 0.169280 0.041 Uiso 1 1 calc R U . . .
H25B H 0.144943 0.657188 0.146305 0.041 Uiso 1 1 calc R U . . .
C49 C 0.41728(13) 0.93522(10) 0.43833(7) 0.0348(4) Uani 1 1 d . . . . .
H49A H 0.406936 0.974874 0.459304 0.052 Uiso 1 1 calc R U . . .
H49B H 0.375106 0.900631 0.445553 0.052 Uiso 1 1 calc R U . . .
H49C H 0.413298 0.947818 0.402656 0.052 Uiso 1 1 calc R U . . .
C23 C 0.12221(14) 0.79059(11) 0.12374(7) 0.0382(5) Uani 1 1 d . . . . .
H23A H 0.094607 0.827910 0.105106 0.046 Uiso 1 1 calc R U . . .
H23B H 0.169126 0.773694 0.103024 0.046 Uiso 1 1 calc R U . . .
C18 C -0.10368(15) 0.51120(11) 0.31970(8) 0.0441(5) Uani 1 1 d . . . . .
H18A H -0.066345 0.499332 0.291955 0.066 Uiso 1 1 calc R U . . .
H18B H -0.154825 0.532576 0.306084 0.066 Uiso 1 1 calc R U . . .
H18C H -0.119004 0.470416 0.338192 0.066 Uiso 1 1 calc R U . . .
C22 C 0.15746(15) 0.81698(11) 0.17351(8) 0.0420(5) Uani 1 1 d . . . . .
H22A H 0.112348 0.841137 0.191514 0.050 Uiso 1 1 calc R U . . .
H22B H 0.203092 0.849565 0.166656 0.050 Uiso 1 1 calc R U . . .
C39 C 0.33340(14) 0.78954(12) 0.57441(7) 0.0432(5) Uani 1 1 d . . . . .
H39A H 0.289823 0.765958 0.554691 0.065 Uiso 1 1 calc R U . . .
H39B H 0.313466 0.834772 0.582829 0.065 Uiso 1 1 calc R U . . .
H39C H 0.345407 0.764515 0.605524 0.065 Uiso 1 1 calc R U . . .
C28 C 0.33200(14) 0.48756(10) 0.27318(9) 0.0404(5) Uani 1 1 d . . . . .
H28A H 0.383735 0.507343 0.258899 0.048 Uiso 1 1 calc R U . . .
H28B H 0.348357 0.462036 0.303842 0.048 Uiso 1 1 calc R U . . .
C12 C 0.00350(15) 0.66443(11) 0.50736(7) 0.0414(5) Uani 1 1 d . . . . .
H12A H 0.062723 0.676310 0.502181 0.062 Uiso 1 1 calc R U . . .
H12B H 0.000010 0.618359 0.520299 0.062 Uiso 1 1 calc R U . . .
H12C H -0.021199 0.695518 0.531729 0.062 Uiso 1 1 calc R U . . .
C65 C 0.22116(16) 0.57466(10) 0.47508(8) 0.0427(5) Uani 1 1 d . . . . .
H65A H 0.241581 0.560852 0.441532 0.051 Uiso 1 1 calc R U . . .
H65B H 0.158880 0.571129 0.474547 0.051 Uiso 1 1 calc R U . . .
C17 C 0.01193(14) 0.52256(10) 0.38463(8) 0.0399(5) Uani 1 1 d . . . . .
H17A H -0.013599 0.489863 0.407466 0.060 Uiso 1 1 calc R U . . .
H17B H 0.046016 0.554623 0.404226 0.060 Uiso 1 1 calc R U . . .
H17C H 0.047926 0.498981 0.360653 0.060 Uiso 1 1 calc R U . . .
C40 C 0.48282(15) 0.82870(11) 0.57570(7) 0.0415(5) Uani 1 1 d . . . . .
H40A H 0.494077 0.801418 0.605826 0.062 Uiso 1 1 calc R U . . .
H40B H 0.463738 0.873534 0.585827 0.062 Uiso 1 1 calc R U . . .
H40C H 0.534538 0.832805 0.556152 0.062 Uiso 1 1 calc R U . . .
C30 C 0.26113(15) 0.47764(11) 0.18843(8) 0.0435(5) Uani 1 1 d . . . . .
H30A H 0.234024 0.445715 0.164573 0.052 Uiso 1 1 calc R U . . .
H30B H 0.309826 0.498354 0.171405 0.052 Uiso 1 1 calc R U . . .
C67 C 0.22864(17) 0.54103(12) 0.56803(8) 0.0508(6) Uani 1 1 d . . . . .
H67A H 0.253156 0.583691 0.579555 0.076 Uiso 1 1 calc R U . . .
H67B H 0.246879 0.504753 0.590699 0.076 Uiso 1 1 calc R U . . .
H67C H 0.166978 0.544304 0.568100 0.076 Uiso 1 1 calc R U . . .
C11 C -0.13767(14) 0.64807(13) 0.46430(9) 0.0481(6) Uani 1 1 d . . . . .
H11A H -0.162787 0.676006 0.490570 0.072 Uiso 1 1 calc R U . . .
H11B H -0.139641 0.600724 0.474493 0.072 Uiso 1 1 calc R U . . .
H11C H -0.169356 0.653964 0.432612 0.072 Uiso 1 1 calc R U . . .
C15 C -0.17843(13) 0.69893(14) 0.31464(9) 0.0518(6) Uani 1 1 d . . . . .
H15A H -0.216639 0.727652 0.294823 0.078 Uiso 1 1 calc R U . . .
H15B H -0.158658 0.723442 0.344612 0.078 Uiso 1 1 calc R U . . .
H15C H -0.208408 0.658229 0.325036 0.078 Uiso 1 1 calc R U . . .
C45 C 0.66147(13) 0.78811(13) 0.48523(8) 0.0451(6) Uani 1 1 d . . . . .
H45A H 0.718410 0.769237 0.488262 0.068 Uiso 1 1 calc R U . . .
H45B H 0.622027 0.759889 0.503907 0.068 Uiso 1 1 calc R U . . .
H45C H 0.661161 0.833774 0.499132 0.068 Uiso 1 1 calc R U . . .
C72 C 0.19549(17) 0.97093(11) 0.54191(9) 0.0512(6) Uani 1 1 d . . . . .
H72A H 0.251081 0.960445 0.556493 0.077 Uiso 1 1 calc R U . . .
H72B H 0.161263 0.993850 0.567140 0.077 Uiso 1 1 calc R U . . .
H72C H 0.202169 1.000263 0.512540 0.077 Uiso 1 1 calc R U . . .
C80 C 0.8340(2) 0.84799(14) 0.58895(9) 0.0593(7) Uani 1 1 d . . . . .
H80 H 0.847634 0.802217 0.582780 0.071 Uiso 1 1 calc R U . . .
C76 C 0.80936(18) 0.68226(13) 0.66512(10) 0.0551(6) Uani 1 1 d . . . . .
H76 H 0.841675 0.705577 0.689978 0.066 Uiso 1 1 calc R U . . .
C84 C 0.73453(19) 0.93052(15) 0.61229(10) 0.0634(8) Uani 1 1 d . . . . .
H84 H 0.678972 0.941936 0.622139 0.076 Uiso 1 1 calc R U . . .
C79 C 0.75427(19) 0.86487(15) 0.60274(9) 0.0596(7) Uani 1 1 d . . . . .
H79 H 0.712398 0.830982 0.605707 0.072 Uiso 1 1 calc R U . . .
C77 C 0.84618(17) 0.63305(13) 0.63655(10) 0.0567(6) Uani 1 1 d . . . . .
H77 H 0.904180 0.622619 0.641479 0.068 Uiso 1 1 calc R U . . .
C75 C 0.72565(18) 0.69770(13) 0.65766(10) 0.0584(7) Uani 1 1 d . . . . .
H75 H 0.699888 0.731309 0.677713 0.070 Uiso 1 1 calc R U . . .
C78 C 0.79965(18) 0.59901(14) 0.60103(10) 0.0621(7) Uani 1 1 d . . . . .
H78 H 0.825222 0.564368 0.581885 0.075 Uiso 1 1 calc R U . . .
C81 C 0.89490(18) 0.89666(16) 0.58390(9) 0.0609(7) Uani 1 1 d . . . . .
H81 H 0.950390 0.884968 0.574089 0.073 Uiso 1 1 calc R U . . .
C83 C 0.7930(2) 0.97915(14) 0.60789(10) 0.0628(8) Uani 1 1 d . . . . .
H83 H 0.778393 1.024527 0.614810 0.075 Uiso 1 1 calc R U . . .
C82 C 0.87368(19) 0.96379(15) 0.59346(10) 0.0629(7) Uani 1 1 d . . . . .
H82 H 0.914578 0.998340 0.590021 0.076 Uiso 1 1 calc R U . . .
C74 C 0.67903(18) 0.66458(16) 0.62121(12) 0.0717(8) Uani 1 1 d . . . . .
H74 H 0.621498 0.675980 0.615513 0.086 Uiso 1 1 calc R U . . .
C73 C 0.7164(2) 0.61454(17) 0.59287(11) 0.0742(9) Uani 1 1 d . . . . .
H73 H 0.684465 0.591102 0.567901 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P2 C50 1.8289(17) . ?
P2 C51 1.8516(17) . ?
P2 C57 1.8629(17) . ?
P2 Mg2 2.6322(9) . ?
Si1 N1 1.7206(15) . ?
Si1 C13 1.9025(19) . ?
Si1 C19 1.9073(17) . ?
Si1 C16 1.9129(18) . ?
P1 C19 1.8220(17) . ?
P1 C20 1.8526(18) . ?
P1 C26 1.8658(17) . ?
P1 Mg1 2.6764(8) . ?
Si2 N2 1.7210(14) . ?
Si2 C44 1.9015(18) . ?
Si2 C47 1.9082(18) . ?
Si2 C50 1.9200(17) . ?
Mg2 N2 2.0343(16) . ?
Mg2 O1 2.0374(13) . ?
Mg2 O2 2.0571(13) . ?
Mg1 N1 2.0337(15) . ?
Mg1 O1 2.0519(14) . ?
Mg1 O2 2.0541(13) . ?
O2 C68 1.4065(18) . ?
O1 C63 1.4058(19) . ?
N2 C32 1.436(2) . ?
N1 C1 1.441(2) . ?
C32 C37 1.423(2) . ?
C32 C33 1.430(2) . ?
C63 C68 1.362(2) . ?
C63 C64 1.512(2) . ?
C37 C36 1.398(2) . ?
C37 C41 1.524(2) . ?
C1 C2 1.420(3) . ?
C1 C6 1.430(2) . ?
C57 C62 1.531(2) . ?
C57 C58 1.539(2) . ?
C68 C69 1.505(2) . ?
C6 C5 1.394(2) . ?
C6 C10 1.518(3) . ?
C20 C21 1.529(2) . ?
C20 C25 1.533(2) . ?
C26 C31 1.534(3) . ?
C26 C27 1.544(3) . ?
C2 C3 1.402(2) . ?
C2 C7 1.529(2) . ?
C69 C70 1.525(2) . ?
C41 C43 1.532(3) . ?
C41 C42 1.534(3) . ?
C44 C45 1.539(3) . ?
C44 C46 1.542(3) . ?
C33 C34 1.393(2) . ?
C33 C38 1.527(3) . ?
C13 C15 1.536(3) . ?
C13 C14 1.538(3) . ?
C70 C71 1.530(2) . ?
C62 C61 1.534(3) . ?
C10 C11 1.540(3) . ?
C10 C12 1.542(3) . ?
C51 C52 1.539(2) . ?
C51 C56 1.542(2) . ?
C47 C48 1.536(3) . ?
C47 C49 1.541(3) . ?
C60 C61 1.521(3) . ?
C60 C59 1.529(3) . ?
C7 C8 1.525(3) . ?
C7 C9 1.543(3) . ?
C5 C4 1.381(3) . ?
C58 C59 1.529(3) . ?
C38 C40 1.533(3) . ?
C38 C39 1.537(3) . ?
C36 C35 1.385(3) . ?
C71 C72 1.531(3) . ?
C52 C53 1.536(3) . ?
C16 C17 1.534(3) . ?
C16 C18 1.544(3) . ?
C34 C35 1.379(3) . ?
C56 C55 1.528(3) . ?
C4 C3 1.383(3) . ?
C31 C30 1.538(3) . ?
C21 C22 1.526(3) . ?
C27 C28 1.536(3) . ?
C64 C65 1.511(3) . ?
C53 C54 1.523(3) . ?
C66 C67 1.500(3) . ?
C66 C65 1.548(3) . ?
C55 C54 1.525(3) . ?
C24 C23 1.520(3) . ?
C24 C25 1.537(3) . ?
C29 C30 1.515(3) . ?
C29 C28 1.524(3) . ?
C23 C22 1.519(3) . ?
C80 C79 1.364(4) . ?
C80 C81 1.375(4) . ?
C76 C77 1.373(3) . ?
C76 C75 1.374(4) . ?
C84 C83 1.346(4) . ?
C84 C79 1.367(4) . ?
C77 C78 1.368(4) . ?
C75 C74 1.376(4) . ?
C78 C73 1.370(4) . ?
C81 C82 1.400(4) . ?
C83 C82 1.375(4) . ?
C74 C73 1.385(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
C50 P2 C51 104.95(8) . . ?
C50 P2 C57 106.70(8) . . ?
C51 P2 C57 107.58(8) . . ?
C50 P2 Mg2 98.40(5) . . ?
C51 P2 Mg2 125.28(6) . . ?
C57 P2 Mg2 111.87(6) . . ?
N1 Si1 C13 110.74(8) . . ?
N1 Si1 C19 107.43(7) . . ?
C13 Si1 C19 109.07(8) . . ?
N1 Si1 C16 117.16(7) . . ?
C13 Si1 C16 110.44(9) . . ?
C19 Si1 C16 101.32(8) . . ?
C19 P1 C20 103.60(8) . . ?
C19 P1 C26 103.71(8) . . ?
C20 P1 C26 110.95(8) . . ?
C19 P1 Mg1 95.20(6) . . ?
C20 P1 Mg1 112.83(6) . . ?
C26 P1 Mg1 126.00(6) . . ?
N2 Si2 C44 112.50(8) . . ?
N2 Si2 C47 113.79(7) . . ?
C44 Si2 C47 111.36(8) . . ?
N2 Si2 C50 108.00(7) . . ?
C44 Si2 C50 108.21(8) . . ?
C47 Si2 C50 102.28(8) . . ?
N2 Mg2 O1 121.14(6) . . ?
N2 Mg2 O2 139.46(6) . . ?
O1 Mg2 O2 76.33(5) . . ?
N2 Mg2 P2 87.53(4) . . ?
O1 Mg2 P2 126.02(4) . . ?
O2 Mg2 P2 112.27(4) . . ?
N1 Mg1 O1 140.40(6) . . ?
N1 Mg1 O2 117.06(6) . . ?
O1 Mg1 O2 76.08(5) . . ?
N1 Mg1 P1 87.35(5) . . ?
O1 Mg1 P1 107.93(4) . . ?
O2 Mg1 P1 137.43(4) . . ?
C68 O2 Mg1 87.82(9) . . ?
C68 O2 Mg2 87.64(9) . . ?
Mg1 O2 Mg2 96.77(5) . . ?
C63 O1 Mg2 87.10(9) . . ?
C63 O1 Mg1 88.56(9) . . ?
Mg2 O1 Mg1 97.47(5) . . ?
C32 N2 Si2 121.86(11) . . ?
C32 N2 Mg2 117.16(10) . . ?
Si2 N2 Mg2 120.50(7) . . ?
C1 N1 Si1 123.73(11) . . ?
C1 N1 Mg1 114.21(10) . . ?
Si1 N1 Mg1 121.59(7) . . ?
C37 C32 C33 117.35(15) . . ?
C37 C32 N2 120.32(14) . . ?
C33 C32 N2 122.31(15) . . ?
C68 C63 O1 114.70(13) . . ?
C68 C63 C64 129.64(15) . . ?
O1 C63 C64 115.38(14) . . ?
P1 C19 Si1 116.31(9) . . ?
C36 C37 C32 120.15(16) . . ?
C36 C37 C41 117.55(16) . . ?
C32 C37 C41 122.31(14) . . ?
C2 C1 C6 117.55(15) . . ?
C2 C1 N1 120.39(14) . . ?
C6 C1 N1 122.00(15) . . ?
P2 C50 Si2 116.02(9) . . ?
C62 C57 C58 111.14(14) . . ?
C62 C57 P2 118.23(12) . . ?
C58 C57 P2 110.72(12) . . ?
C63 C68 O2 114.37(13) . . ?
C63 C68 C69 129.34(14) . . ?
O2 C68 C69 116.22(14) . . ?
C5 C6 C1 119.98(17) . . ?
C5 C6 C10 117.48(15) . . ?
C1 C6 C10 122.53(15) . . ?
C21 C20 C25 110.04(15) . . ?
C21 C20 P1 111.94(12) . . ?
C25 C20 P1 119.32(13) . . ?
C31 C26 C27 110.56(15) . . ?
C31 C26 P1 115.29(13) . . ?
C27 C26 P1 106.99(12) . . ?
C3 C2 C1 119.77(16) . . ?
C3 C2 C7 117.15(16) . . ?
C1 C2 C7 123.07(15) . . ?
C68 C69 C70 114.56(14) . . ?
C37 C41 C43 112.41(15) . . ?
C37 C41 C42 111.49(15) . . ?
C43 C41 C42 110.02(15) . . ?
C45 C44 C46 109.00(16) . . ?
C45 C44 Si2 113.43(13) . . ?
C46 C44 Si2 116.15(13) . . ?
C34 C33 C32 120.05(16) . . ?
C34 C33 C38 117.49(15) . . ?
C32 C33 C38 122.44(15) . . ?
C15 C13 C14 110.19(16) . . ?
C15 C13 Si1 112.07(14) . . ?
C14 C13 Si1 118.00(14) . . ?
C69 C70 C71 112.04(14) . . ?
C57 C62 C61 110.28(15) . . ?
C6 C10 C11 111.34(17) . . ?
C6 C10 C12 112.73(15) . . ?
C11 C10 C12 109.70(16) . . ?
C52 C51 C56 110.46(14) . . ?
C52 C51 P2 116.81(12) . . ?
C56 C51 P2 108.44(11) . . ?
C48 C47 C49 109.47(16) . . ?
C48 C47 Si2 114.04(12) . . ?
C49 C47 Si2 111.10(13) . . ?
C61 C60 C59 111.21(15) . . ?
C8 C7 C2 112.76(16) . . ?
C8 C7 C9 109.38(16) . . ?
C2 C7 C9 111.33(16) . . ?
C4 C5 C6 122.13(17) . . ?
C60 C61 C62 112.16(16) . . ?
C59 C58 C57 110.63(15) . . ?
C33 C38 C40 110.54(16) . . ?
C33 C38 C39 112.32(17) . . ?
C40 C38 C39 108.69(16) . . ?
C35 C36 C37 121.72(18) . . ?
C70 C71 C72 113.11(17) . . ?
C60 C59 C58 111.53(16) . . ?
C53 C52 C51 110.81(15) . . ?
C17 C16 C18 109.11(17) . . ?
C17 C16 Si1 112.12(13) . . ?
C18 C16 Si1 112.48(13) . . ?
C35 C34 C33 122.04(17) . . ?
C55 C56 C51 111.62(15) . . ?
C5 C4 C3 118.28(17) . . ?
C26 C31 C30 111.95(17) . . ?
C22 C21 C20 111.50(16) . . ?
C28 C27 C26 113.09(16) . . ?
C63 C64 C65 114.45(16) . . ?
C4 C3 C2 122.20(19) . . ?
C54 C53 C52 111.09(15) . . ?
C67 C66 C65 113.96(18) . . ?
C34 C35 C36 118.65(17) . . ?
C54 C55 C56 111.40(17) . . ?
C23 C24 C25 111.06(17) . . ?
C53 C54 C55 111.95(16) . . ?
C30 C29 C28 111.10(17) . . ?
C20 C25 C24 110.27(16) . . ?
C24 C23 C22 111.93(16) . . ?
C23 C22 C21 112.50(18) . . ?
C29 C28 C27 111.23(17) . . ?
C64 C65 C66 112.33(18) . . ?
C29 C30 C31 111.09(16) . . ?
C79 C80 C81 120.5(3) . . ?
C77 C76 C75 119.8(3) . . ?
C83 C84 C79 120.7(3) . . ?
C80 C79 C84 120.0(3) . . ?
C78 C77 C76 120.2(3) . . ?
C74 C75 C76 120.2(2) . . ?
C77 C78 C73 120.4(3) . . ?
C80 C81 C82 118.8(3) . . ?
C84 C83 C82 120.6(3) . . ?
C83 C82 C81 119.3(3) . . ?
C75 C74 C73 119.7(3) . . ?
C78 C73 C74 119.7(3) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_Ph
_database_code_depnum_ccdc_archive 'CCDC 2528205'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H104 Mg2 N2 O2 P2 Si2'
_chemical_formula_sum            'C72 H104 Mg2 N2 O2 P2 Si2'
_chemical_formula_weight         1196.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.420(3)
_cell_length_b                   15.390(3)
_cell_length_c                   30.350(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.20(3)
_cell_angle_gamma                90
_cell_volume                     7012(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            13725
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13725
_reflns_number_gt                7867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13725
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69288(4) 0.39031(4) 0.71732(2) 0.02566(17) Uani 1 1 d . . . . .
P2 P 0.84019(5) 0.42849(4) 0.59289(2) 0.02530(17) Uani 1 1 d . . . . .
Si2 Si 0.88421(5) 0.30869(4) 0.51602(2) 0.02260(17) Uani 1 1 d . . . . .
Si1 Si 0.51728(5) 0.29146(5) 0.72184(2) 0.02394(17) Uani 1 1 d . . . . .
Mg1 Mg 0.63066(5) 0.28832(5) 0.64584(3) 0.0223(2) Uani 1 1 d . . . . .
Mg2 Mg 0.76391(5) 0.27153(5) 0.58852(3) 0.0228(2) Uani 1 1 d . . . . .
O2 O 0.73665(10) 0.21026(10) 0.64317(5) 0.0223(4) Uani 1 1 d . . . . .
O1 O 0.62989(10) 0.28648(10) 0.57843(5) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.51492(12) 0.28184(12) 0.66546(7) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.85032(13) 0.23628(12) 0.55153(7) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.43864(15) 0.27020(16) 0.62919(8) 0.0210(6) Uani 1 1 d . . . . .
C63 C 0.61845(16) 0.19595(16) 0.57970(8) 0.0209(6) Uani 1 1 d . . . . .
C68 C 0.67659(16) 0.15536(16) 0.61388(9) 0.0226(6) Uani 1 1 d . . . . .
C32 C 0.89213(16) 0.15222(16) 0.55843(9) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.41378(17) 0.33640(16) 0.59594(9) 0.0266(6) Uani 1 1 d . . . . .
C6 C 0.38714(16) 0.19318(16) 0.62379(9) 0.0248(6) Uani 1 1 d . . . . .
C37 C 0.85895(16) 0.08062(16) 0.53019(9) 0.0239(6) Uani 1 1 d . . . . .
C65 C 0.54183(16) 0.18595(16) 0.49662(8) 0.0251(6) Uani 1 1 d . . . . .
H65A H 0.529522 0.249064 0.493540 0.030 Uiso 1 1 calc R U . . .
H65B H 0.601550 0.175812 0.490703 0.030 Uiso 1 1 calc R U . . .
C44 C 1.00549(16) 0.29263(16) 0.51410(9) 0.0276(6) Uani 1 1 d . . . . .
H44 H 1.037686 0.275891 0.545400 0.033 Uiso 1 1 calc R U . . .
C64 C 0.54321(16) 0.15847(16) 0.54519(8) 0.0246(6) Uani 1 1 d . . . . .
H64A H 0.486438 0.176326 0.552514 0.030 Uiso 1 1 calc R U . . .
H64B H 0.546731 0.094303 0.547116 0.030 Uiso 1 1 calc R U . . .
C19 C 0.59312(16) 0.38912(16) 0.74067(9) 0.0265(6) Uani 1 1 d . . . . .
H19A H 0.558752 0.443011 0.731356 0.032 Uiso 1 1 calc R U . . .
H19B H 0.611815 0.389180 0.774124 0.032 Uiso 1 1 calc R U . . .
C51 C 0.79501(17) 0.53848(16) 0.59077(9) 0.0262(6) Uani 1 1 d . . . . .
C47 C 0.81090(17) 0.30991(17) 0.45620(9) 0.0303(6) Uani 1 1 d . . . . .
H47 H 0.814449 0.250632 0.443234 0.036 Uiso 1 1 calc R U . . .
C33 C 0.96904(16) 0.13981(17) 0.59454(9) 0.0263(6) Uani 1 1 d . . . . .
C50 C 0.86780(18) 0.42207(16) 0.53762(9) 0.0289(6) Uani 1 1 d . . . . .
H50A H 0.923126 0.455632 0.539009 0.035 Uiso 1 1 calc R U . . .
H50B H 0.819700 0.450919 0.515193 0.035 Uiso 1 1 calc R U . . .
C41 C 0.77524(16) 0.08540(16) 0.49225(9) 0.0259(6) Uani 1 1 d . . . . .
H41 H 0.750316 0.145418 0.492088 0.031 Uiso 1 1 calc R U . . .
C26 C 0.72086(18) 0.50536(17) 0.71455(9) 0.0294(6) Uani 1 1 d . . . . .
C20 C 0.78240(17) 0.34475(17) 0.76130(9) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.40937(18) 0.11756(17) 0.65653(9) 0.0303(6) Uani 1 1 d . . . . .
H10 H 0.460412 0.135758 0.681507 0.036 Uiso 1 1 calc R U . . .
C70 C 0.77859(17) 0.02533(16) 0.63674(10) 0.0302(6) Uani 1 1 d . . . . .
H70A H 0.803687 0.032216 0.609687 0.036 Uiso 1 1 calc R U . . .
H70B H 0.815196 0.060626 0.661377 0.036 Uiso 1 1 calc R U . . .
C5 C 0.31451(18) 0.18473(18) 0.58724(9) 0.0323(7) Uani 1 1 d . . . . .
H5 H 0.280519 0.132686 0.584153 0.039 Uiso 1 1 calc R U . . .
C69 C 0.68321(16) 0.06026(16) 0.62594(9) 0.0264(6) Uani 1 1 d . . . . .
H69A H 0.647306 0.026643 0.600373 0.032 Uiso 1 1 calc R U . . .
H69B H 0.657202 0.050843 0.652511 0.032 Uiso 1 1 calc R U . . .
C36 C 0.90318(18) 0.00144(17) 0.53725(10) 0.0331(7) Uani 1 1 d . . . . .
H36 H 0.881271 -0.046045 0.517907 0.040 Uiso 1 1 calc R U . . .
C57 C 0.94385(18) 0.43902(17) 0.63523(9) 0.0317(7) Uani 1 1 d . . . . .
C7 C 0.46357(18) 0.42253(16) 0.59885(9) 0.0311(7) Uani 1 1 d . . . . .
H7 H 0.524355 0.412708 0.618434 0.037 Uiso 1 1 calc R U . . .
C38 C 1.00468(16) 0.21086(18) 0.62826(9) 0.0299(6) Uani 1 1 d . . . . .
H38 H 0.979822 0.267399 0.614771 0.036 Uiso 1 1 calc R U . . .
C13 C 0.40696(18) 0.3131(2) 0.73787(10) 0.0377(7) Uani 1 1 d . . . . .
H13 H 0.384943 0.254666 0.744778 0.045 Uiso 1 1 calc R U . . .
C43 C 0.70396(17) 0.02125(17) 0.50008(10) 0.0336(7) Uani 1 1 d . . . . .
H43A H 0.727241 -0.038134 0.500972 0.050 Uiso 1 1 calc R U . . .
H43B H 0.650782 0.026368 0.475363 0.050 Uiso 1 1 calc R U . . .
H43C H 0.688386 0.034581 0.528889 0.050 Uiso 1 1 calc R U . . .
C21 C 0.79794(19) 0.3693(2) 0.80656(10) 0.0397(7) Uani 1 1 d . . . . .
H21 H 0.762709 0.413752 0.815405 0.048 Uiso 1 1 calc R U . . .
C34 C 1.00949(18) 0.05826(18) 0.60011(10) 0.0357(7) Uani 1 1 d . . . . .
H34 H 1.060126 0.049552 0.624235 0.043 Uiso 1 1 calc R U . . .
C46 C 1.01755(18) 0.21686(17) 0.48310(10) 0.0386(8) Uani 1 1 d . . . . .
H46A H 0.983526 0.228504 0.452239 0.058 Uiso 1 1 calc R U . . .
H46B H 0.996018 0.163051 0.494193 0.058 Uiso 1 1 calc R U . . .
H46C H 1.080805 0.210688 0.483103 0.058 Uiso 1 1 calc R U . . .
C66 C 0.47307(17) 0.13795(18) 0.46116(9) 0.0324(7) Uani 1 1 d . . . . .
H66A H 0.413109 0.148771 0.466620 0.039 Uiso 1 1 calc R U . . .
H66B H 0.484799 0.074744 0.464298 0.039 Uiso 1 1 calc R U . . .
C25 C 0.83632(18) 0.28001(19) 0.74941(10) 0.0384(7) Uani 1 1 d . . . . .
H25 H 0.827623 0.262489 0.718694 0.046 Uiso 1 1 calc R U . . .
C42 C 0.79510(18) 0.06879(18) 0.44573(9) 0.0359(7) Uani 1 1 d . . . . .
H42A H 0.842617 0.107910 0.441413 0.054 Uiso 1 1 calc R U . . .
H42B H 0.741245 0.079452 0.422051 0.054 Uiso 1 1 calc R U . . .
H42C H 0.814134 0.008377 0.443981 0.054 Uiso 1 1 calc R U . . .
C3 C 0.34008(18) 0.32420(18) 0.56024(10) 0.0360(7) Uani 1 1 d . . . . .
H3 H 0.323579 0.369116 0.538460 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7063(2) 0.55134(19) 0.56953(10) 0.0422(8) Uani 1 1 d . . . . .
H52 H 0.668820 0.502428 0.560659 0.051 Uiso 1 1 calc R U . . .
C45 C 1.05352(17) 0.37364(17) 0.50140(10) 0.0360(7) Uani 1 1 d . . . . .
H45A H 1.116260 0.359738 0.503220 0.054 Uiso 1 1 calc R U . . .
H45B H 1.049550 0.421010 0.522428 0.054 Uiso 1 1 calc R U . . .
H45C H 1.025245 0.391625 0.470477 0.054 Uiso 1 1 calc R U . . .
C4 C 0.29031(18) 0.24895(19) 0.55552(10) 0.0391(7) Uani 1 1 d . . . . .
H4 H 0.240379 0.241770 0.530842 0.047 Uiso 1 1 calc R U . . .
C71 C 0.78525(19) -0.06895(18) 0.65081(11) 0.0426(8) Uani 1 1 d . . . . .
H71A H 0.750141 -0.104428 0.625795 0.051 Uiso 1 1 calc R U . . .
H71B H 0.758437 -0.076141 0.677282 0.051 Uiso 1 1 calc R U . . .
C39 C 0.97265(18) 0.1971(2) 0.67203(10) 0.0415(8) Uani 1 1 d . . . . .
H39A H 0.907398 0.195483 0.665033 0.062 Uiso 1 1 calc R U . . .
H39B H 0.993840 0.244967 0.693020 0.062 Uiso 1 1 calc R U . . .
H39C H 0.996238 0.142005 0.686013 0.062 Uiso 1 1 calc R U . . .
C27 C 0.79989(19) 0.54285(19) 0.73805(10) 0.0392(7) Uani 1 1 d . . . . .
H27 H 0.843480 0.508070 0.757380 0.047 Uiso 1 1 calc R U . . .
C48 C 0.8392(2) 0.37503(19) 0.42362(10) 0.0438(8) Uani 1 1 d . . . . .
H48A H 0.795917 0.373783 0.394434 0.066 Uiso 1 1 calc R U . . .
H48B H 0.898177 0.359122 0.419201 0.066 Uiso 1 1 calc R U . . .
H48C H 0.841547 0.433625 0.436471 0.066 Uiso 1 1 calc R U . . .
C56 C 0.8476(2) 0.61076(18) 0.60386(11) 0.0403(8) Uani 1 1 d . . . . .
H56 H 0.908261 0.603523 0.619071 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6589(2) 0.55817(19) 0.68581(10) 0.0404(7) Uani 1 1 d . . . . .
H31 H 0.604852 0.533669 0.669014 0.048 Uiso 1 1 calc R U . . .
C40 C 1.10715(17) 0.2183(2) 0.63991(10) 0.0415(8) Uani 1 1 d . . . . .
H40A H 1.133139 0.165347 0.655407 0.062 Uiso 1 1 calc R U . . .
H40B H 1.125298 0.268537 0.659723 0.062 Uiso 1 1 calc R U . . .
H40C H 1.128099 0.225810 0.611996 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5675(2) 0.19396(19) 0.75822(9) 0.0414(8) Uani 1 1 d . . . . .
H16 H 0.516546 0.153023 0.756846 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9780(2) -0.01005(18) 0.57156(10) 0.0412(8) Uani 1 1 d . . . . .
H35 H 1.007557 -0.064599 0.575517 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8156(2) 0.6312(2) 0.73342(11) 0.0478(8) Uani 1 1 d . . . . .
H28 H 0.869636 0.656373 0.749782 0.057 Uiso 1 1 calc R U . . .
C23 C 0.91640(19) 0.2661(2) 0.82682(10) 0.0471(8) Uani 1 1 d . . . . .
H23 H 0.961917 0.239547 0.849170 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4760(2) 0.45528(19) 0.55312(10) 0.0449(8) Uani 1 1 d . . . . .
H9A H 0.504538 0.409954 0.538682 0.067 Uiso 1 1 calc R U . . .
H9B H 0.513628 0.507314 0.557703 0.067 Uiso 1 1 calc R U . . .
H9C H 0.417793 0.469565 0.533670 0.067 Uiso 1 1 calc R U . . .
C62 C 1.0272(2) 0.4546(2) 0.62668(11) 0.0462(8) Uani 1 1 d . . . . .
H62 H 1.033334 0.456443 0.596245 0.055 Uiso 1 1 calc R U . . .
C11 C 0.43918(19) 0.03815(18) 0.63360(10) 0.0393(7) Uani 1 1 d . . . . .
H11A H 0.389945 0.018044 0.609298 0.059 Uiso 1 1 calc R U . . .
H11B H 0.456692 -0.008352 0.655915 0.059 Uiso 1 1 calc R U . . .
H11C H 0.490030 0.053839 0.620874 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3321(2) 0.09315(19) 0.67786(10) 0.0459(8) Uani 1 1 d . . . . .
H12A H 0.310926 0.145122 0.690845 0.069 Uiso 1 1 calc R U . . .
H12B H 0.352316 0.050061 0.701778 0.069 Uiso 1 1 calc R U . . .
H12C H 0.283451 0.068586 0.654650 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8637(2) 0.3299(2) 0.83868(10) 0.0468(8) Uani 1 1 d . . . . .
H22 H 0.872727 0.347011 0.869463 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7538(2) 0.6817(2) 0.70551(11) 0.0474(9) Uani 1 1 d . . . . .
H29 H 0.764865 0.741961 0.702630 0.057 Uiso 1 1 calc R U . . .
C67 C 0.4741(2) 0.1658(2) 0.41308(9) 0.0446(8) Uani 1 1 d . . . . .
H67A H 0.461867 0.228232 0.409666 0.067 Uiso 1 1 calc R U . . .
H67B H 0.428277 0.133618 0.391538 0.067 Uiso 1 1 calc R U . . .
H67C H 0.532682 0.153458 0.407127 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9026(2) 0.2411(2) 0.78221(11) 0.0488(9) Uani 1 1 d . . . . .
H24 H 0.938621 0.196868 0.773793 0.059 Uiso 1 1 calc R U . . .
C49 C 0.71268(18) 0.3260(2) 0.45646(11) 0.0460(8) Uani 1 1 d . . . . .
H49A H 0.704810 0.386727 0.464488 0.069 Uiso 1 1 calc R U . . .
H49B H 0.695177 0.287689 0.478719 0.069 Uiso 1 1 calc R U . . .
H49C H 0.675416 0.313926 0.426348 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6755(2) 0.6458(2) 0.68156(11) 0.0458(8) Uani 1 1 d . . . . .
H30 H 0.632716 0.681218 0.662078 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7258(2) 0.7045(2) 0.57359(11) 0.0505(9) Uani 1 1 d . . . . .
H54 H 0.702385 0.761439 0.567290 0.061 Uiso 1 1 calc R U . . .
C72 C 0.8797(2) -0.10281(19) 0.66285(11) 0.0490(9) Uani 1 1 d . . . . .
H72A H 0.902706 -0.106931 0.635385 0.073 Uiso 1 1 calc R U . . .
H72B H 0.880481 -0.160450 0.676659 0.073 Uiso 1 1 calc R U . . .
H72C H 0.917048 -0.063006 0.684314 0.073 Uiso 1 1 calc R U . . .
C55 C 0.8130(2) 0.69384(19) 0.59506(12) 0.0521(9) Uani 1 1 d . . . . .
H55 H 0.849996 0.743118 0.603951 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6715(2) 0.6340(2) 0.56101(11) 0.0528(9) Uani 1 1 d . . . . .
H53 H 0.610483 0.641846 0.546582 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6349(2) 0.1432(2) 0.73960(12) 0.0573(10) Uani 1 1 d . . . . .
H18A H 0.686323 0.180233 0.739104 0.086 Uiso 1 1 calc R U . . .
H18B H 0.607683 0.123853 0.708770 0.086 Uiso 1 1 calc R U . . .
H18C H 0.654385 0.092445 0.758832 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3321(2) 0.3522(2) 0.70361(12) 0.0642(11) Uani 1 1 d . . . . .
H14A H 0.277925 0.352006 0.715366 0.096 Uiso 1 1 calc R U . . .
H14B H 0.321903 0.318082 0.675622 0.096 Uiso 1 1 calc R U . . .
H14C H 0.347208 0.412051 0.697350 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4192(2) 0.49231(19) 0.62163(11) 0.0499(9) Uani 1 1 d . . . . .
H8A H 0.356417 0.497538 0.605897 0.075 Uiso 1 1 calc R U . . .
H8B H 0.449312 0.548022 0.620358 0.075 Uiso 1 1 calc R U . . .
H8C H 0.423272 0.476324 0.653290 0.075 Uiso 1 1 calc R U . . .
C61 C 1.1017(2) 0.4675(2) 0.66154(14) 0.0609(10) Uani 1 1 d . . . . .
H61 H 1.157975 0.478486 0.654829 0.073 Uiso 1 1 calc R U . . .
C58 C 0.9395(2) 0.4340(3) 0.67984(11) 0.0758(13) Uani 1 1 d . . . . .
H58 H 0.884070 0.420852 0.686937 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4191(2) 0.3645(3) 0.78186(13) 0.0884(15) Uani 1 1 d . . . . .
H15A H 0.437606 0.423990 0.776960 0.133 Uiso 1 1 calc R U . . .
H15B H 0.464832 0.336637 0.805356 0.133 Uiso 1 1 calc R U . . .
H15C H 0.362646 0.365986 0.791509 0.133 Uiso 1 1 calc R U . . .
C60 C 1.0944(3) 0.4646(3) 0.70512(14) 0.0789(13) Uani 1 1 d . . . . .
H60 H 1.145172 0.474364 0.729032 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6029(3) 0.2128(3) 0.80859(12) 0.0876(14) Uani 1 1 d . . . . .
H17A H 0.620312 0.158188 0.824798 0.131 Uiso 1 1 calc R U . . .
H17B H 0.556320 0.241096 0.820683 0.131 Uiso 1 1 calc R U . . .
H17C H 0.654794 0.251241 0.812582 0.131 Uiso 1 1 calc R U . . .
C59 C 1.0130(3) 0.4473(4) 0.71455(13) 0.113(2) Uani 1 1 d . . . . .
H59 H 1.007522 0.444557 0.745073 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C20 1.827(3) . ?
P1 C26 1.829(3) . ?
P1 C19 1.835(2) . ?
P1 Mg1 2.6720(12) . ?
P2 C57 1.815(3) . ?
P2 C50 1.825(3) . ?
P2 C51 1.826(3) . ?
P2 Mg2 2.6769(11) . ?
Si2 N2 1.713(2) . ?
Si2 C44 1.900(2) . ?
Si2 C50 1.901(3) . ?
Si2 C47 1.907(3) . ?
Si2 Mg2 3.2364(13) . ?
Si1 N1 1.710(2) . ?
Si1 C13 1.902(3) . ?
Si1 C19 1.910(3) . ?
Si1 C16 1.918(3) . ?
Si1 Mg1 3.1970(12) . ?
Mg1 N1 2.0086(19) . ?
Mg1 O1 2.0435(18) . ?
Mg1 O2 2.0449(17) . ?
Mg1 C63 2.432(3) . ?
Mg1 C68 2.438(2) . ?
Mg1 Mg2 2.9914(13) . ?
Mg2 N2 2.003(2) . ?
Mg2 O1 2.0318(18) . ?
Mg2 O2 2.0335(18) . ?
Mg2 C68 2.465(2) . ?
Mg2 C63 2.486(2) . ?
O2 C68 1.409(3) . ?
O1 C63 1.406(3) . ?
N1 C1 1.427(3) . ?
N2 C32 1.439(3) . ?
C1 C6 1.415(3) . ?
C1 C2 1.424(3) . ?
C63 C68 1.358(3) . ?
C63 C64 1.490(3) . ?
C68 C69 1.506(3) . ?
C32 C37 1.418(3) . ?
C32 C33 1.432(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.524(3) . ?
C6 C5 1.391(4) . ?
C6 C10 1.518(4) . ?
C37 C36 1.389(3) . ?
C37 C41 1.523(4) . ?
C65 C66 1.519(3) . ?
C65 C64 1.529(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C44 C46 1.536(3) . ?
C44 C45 1.543(3) . ?
C44 H44 1.0000 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C51 C56 1.381(4) . ?
C51 C52 1.387(4) . ?
C47 C49 1.536(4) . ?
C47 C48 1.540(3) . ?
C47 H47 1.0000 . ?
C33 C34 1.394(3) . ?
C33 C38 1.513(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C41 C42 1.533(3) . ?
C41 C43 1.536(3) . ?
C41 H41 1.0000 . ?
C26 C27 1.389(4) . ?
C26 C31 1.398(4) . ?
C20 C21 1.392(4) . ?
C20 C25 1.397(4) . ?
C10 C12 1.527(3) . ?
C10 C11 1.528(4) . ?
C10 H10 1.0000 . ?
C70 C71 1.509(3) . ?
C70 C69 1.530(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C5 C4 1.371(4) . ?
C5 H5 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C36 C35 1.377(4) . ?
C36 H36 0.9500 . ?
C57 C58 1.373(4) . ?
C57 C62 1.389(4) . ?
C7 C8 1.522(4) . ?
C7 C9 1.529(4) . ?
C7 H7 1.0000 . ?
C38 C39 1.534(4) . ?
C38 C40 1.543(3) . ?
C38 H38 1.0000 . ?
C13 C14 1.493(4) . ?
C13 C15 1.527(4) . ?
C13 H13 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C66 C67 1.524(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C25 C24 1.389(4) . ?
C25 H25 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C4 H4 0.9500 . ?
C71 C72 1.511(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C56 C55 1.388(4) . ?
C56 H56 0.9500 . ?
C31 C30 1.385(4) . ?
C31 H31 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C16 C18 1.510(4) . ?
C16 C17 1.529(4) . ?
C16 H16 1.0000 . ?
C35 H35 0.9500 . ?
C28 C29 1.365(4) . ?
C28 H28 0.9500 . ?
C23 C22 1.374(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C62 C61 1.387(4) . ?
C62 H62 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C24 H24 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30 0.9500 . ?
C54 C55 1.365(4) . ?
C54 C53 1.371(4) . ?
C54 H54 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C61 C60 1.353(5) . ?
C61 H61 0.9500 . ?
C58 C59 1.375(5) . ?
C58 H58 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C60 C59 1.376(5) . ?
C60 H60 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C59 H59 0.9500 . ?

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
C20 P1 C26 104.97(13) . . ?
C20 P1 C19 105.92(12) . . ?
C26 P1 C19 104.76(11) . . ?
C20 P1 Mg1 116.05(9) . . ?
C26 P1 Mg1 125.18(9) . . ?
C19 P1 Mg1 97.50(9) . . ?
C57 P2 C50 107.64(13) . . ?
C57 P2 C51 102.09(12) . . ?
C50 P2 C51 100.67(12) . . ?
C57 P2 Mg2 114.93(9) . . ?
C50 P2 Mg2 95.60(9) . . ?
C51 P2 Mg2 132.46(9) . . ?
N2 Si2 C44 112.24(11) . . ?
N2 Si2 C50 107.23(10) . . ?
C44 Si2 C50 109.84(12) . . ?
N2 Si2 C47 113.94(11) . . ?
C44 Si2 C47 110.23(12) . . ?
C50 Si2 C47 102.87(12) . . ?
N2 Si2 Mg2 32.07(6) . . ?
C44 Si2 Mg2 135.94(9) . . ?
C50 Si2 Mg2 77.62(8) . . ?
C47 Si2 Mg2 109.98(8) . . ?
N1 Si1 C13 117.07(12) . . ?
N1 Si1 C19 103.85(10) . . ?
C13 Si1 C19 107.94(12) . . ?
N1 Si1 C16 114.96(11) . . ?
C13 Si1 C16 104.85(14) . . ?
C19 Si1 C16 107.73(13) . . ?
N1 Si1 Mg1 33.56(7) . . ?
C13 Si1 Mg1 148.80(10) . . ?
C19 Si1 Mg1 80.18(7) . . ?
C16 Si1 Mg1 100.85(9) . . ?
N1 Mg1 O1 119.59(9) . . ?
N1 Mg1 O2 139.01(8) . . ?
O1 Mg1 O2 76.94(7) . . ?
N1 Mg1 C63 108.01(9) . . ?
O1 Mg1 C63 35.29(7) . . ?
O2 Mg1 C63 62.34(8) . . ?
N1 Mg1 C68 115.77(9) . . ?
O1 Mg1 C68 61.69(8) . . ?
O2 Mg1 C68 35.28(7) . . ?
C63 Mg1 C68 32.39(8) . . ?
N1 Mg1 P1 88.12(7) . . ?
O1 Mg1 P1 137.72(6) . . ?
O2 Mg1 P1 103.60(6) . . ?
C63 Mg1 P1 163.61(6) . . ?
C68 Mg1 P1 137.14(7) . . ?
N1 Mg1 Mg2 160.55(7) . . ?
O1 Mg1 Mg2 42.62(5) . . ?
O2 Mg1 Mg2 42.67(5) . . ?
C63 Mg1 Mg2 53.37(6) . . ?
C68 Mg1 Mg2 52.81(6) . . ?
P1 Mg1 Mg2 110.85(4) . . ?
N1 Mg1 Si1 28.07(6) . . ?
O1 Mg1 Si1 147.51(6) . . ?
O2 Mg1 Si1 127.68(6) . . ?
C63 Mg1 Si1 130.73(6) . . ?
C68 Mg1 Si1 123.80(6) . . ?
P1 Mg1 Si1 63.86(3) . . ?
Mg2 Mg1 Si1 169.21(4) . . ?
N2 Mg2 O1 136.88(9) . . ?
N2 Mg2 O2 128.27(8) . . ?
O1 Mg2 O2 77.46(7) . . ?
N2 Mg2 C68 117.34(9) . . ?
O1 Mg2 C68 61.31(8) . . ?
O2 Mg2 C68 34.87(7) . . ?
N2 Mg2 C63 120.81(9) . . ?
O1 Mg2 C63 34.44(7) . . ?
O2 Mg2 C63 61.41(8) . . ?
C68 Mg2 C63 31.84(8) . . ?
N2 Mg2 P2 86.05(6) . . ?
O1 Mg2 P2 109.00(6) . . ?
O2 Mg2 P2 123.25(6) . . ?
C68 Mg2 P2 154.73(7) . . ?
C63 Mg2 P2 143.41(7) . . ?
N2 Mg2 Mg1 169.24(7) . . ?
O1 Mg2 Mg1 42.93(5) . . ?
O2 Mg2 Mg1 42.97(5) . . ?
C68 Mg2 Mg1 51.99(6) . . ?
C63 Mg2 Mg1 51.71(6) . . ?
P2 Mg2 Mg1 104.22(3) . . ?
N2 Mg2 Si2 27.00(6) . . ?
O1 Mg2 Si2 126.77(6) . . ?
O2 Mg2 Si2 153.36(6) . . ?
C68 Mg2 Si2 141.20(6) . . ?
C63 Mg2 Si2 130.73(7) . . ?
P2 Mg2 Si2 63.94(3) . . ?
Mg1 Mg2 Si2 163.06(4) . . ?
C68 O2 Mg2 89.54(13) . . ?
C68 O2 Mg1 87.77(13) . . ?
Mg2 O2 Mg1 94.36(8) . . ?
C63 O1 Mg2 90.76(12) . . ?
C63 O1 Mg1 87.61(13) . . ?
Mg2 O1 Mg1 94.45(8) . . ?
C1 N1 Si1 127.48(15) . . ?
C1 N1 Mg1 114.15(14) . . ?
Si1 N1 Mg1 118.36(11) . . ?
C32 N2 Si2 119.03(15) . . ?
C32 N2 Mg2 119.68(15) . . ?
Si2 N2 Mg2 120.93(11) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 N1 122.4(2) . . ?
C2 C1 N1 119.9(2) . . ?
C68 C63 O1 114.3(2) . . ?
C68 C63 C64 129.1(2) . . ?
O1 C63 C64 116.5(2) . . ?
C68 C63 Mg1 74.05(15) . . ?
O1 C63 Mg1 57.10(11) . . ?
C64 C63 Mg1 135.04(16) . . ?
C68 C63 Mg2 73.20(15) . . ?
O1 C63 Mg2 54.80(10) . . ?
C64 C63 Mg2 142.67(16) . . ?
Mg1 C63 Mg2 74.92(8) . . ?
C63 C68 O2 115.5(2) . . ?
C63 C68 C69 128.9(2) . . ?
O2 C68 C69 115.5(2) . . ?
C63 C68 Mg1 73.55(14) . . ?
O2 C68 Mg1 56.94(10) . . ?
C69 C68 Mg1 136.76(17) . . ?
C63 C68 Mg2 74.95(15) . . ?
O2 C68 Mg2 55.59(10) . . ?
C69 C68 Mg2 140.26(16) . . ?
Mg1 C68 Mg2 75.20(8) . . ?
C37 C32 C33 118.7(2) . . ?
C37 C32 N2 121.5(2) . . ?
C33 C32 N2 119.8(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 118.3(2) . . ?
C1 C2 C7 122.1(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C10 118.1(2) . . ?
C1 C6 C10 122.0(2) . . ?
C36 C37 C32 119.5(2) . . ?
C36 C37 C41 117.4(2) . . ?
C32 C37 C41 123.1(2) . . ?
C66 C65 C64 113.7(2) . . ?
C66 C65 H65A 108.8 . . ?
C64 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C46 C44 C45 109.2(2) . . ?
C46 C44 Si2 112.03(18) . . ?
C45 C44 Si2 115.74(18) . . ?
C46 C44 H44 106.4 . . ?
C45 C44 H44 106.4 . . ?
Si2 C44 H44 106.4 . . ?
C63 C64 C65 114.1(2) . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
P1 C19 Si1 113.72(12) . . ?
P1 C19 H19A 108.8 . . ?
Si1 C19 H19A 108.8 . . ?
P1 C19 H19B 108.8 . . ?
Si1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C56 C51 C52 118.1(3) . . ?
C56 C51 P2 122.8(2) . . ?
C52 C51 P2 118.5(2) . . ?
C49 C47 C48 108.8(2) . . ?
C49 C47 Si2 111.56(19) . . ?
C48 C47 Si2 115.12(19) . . ?
C49 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
Si2 C47 H47 107.0 . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C38 119.0(2) . . ?
C32 C33 C38 122.1(2) . . ?
P2 C50 Si2 116.37(13) . . ?
P2 C50 H50A 108.2 . . ?
Si2 C50 H50A 108.2 . . ?
P2 C50 H50B 108.2 . . ?
Si2 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C37 C41 C42 112.0(2) . . ?
C37 C41 C43 111.4(2) . . ?
C42 C41 C43 109.6(2) . . ?
C37 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C27 C26 C31 118.3(3) . . ?
C27 C26 P1 124.5(2) . . ?
C31 C26 P1 117.2(2) . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 P1 123.2(2) . . ?
C25 C20 P1 118.7(2) . . ?
C6 C10 C12 112.6(2) . . ?
C6 C10 C11 111.2(2) . . ?
C12 C10 C11 109.9(2) . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C71 C70 C69 113.5(2) . . ?
C71 C70 H70A 108.9 . . ?
C69 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C68 C69 C70 113.7(2) . . ?
C68 C69 H69A 108.8 . . ?
C70 C69 H69A 108.8 . . ?
C68 C69 H69B 108.8 . . ?
C70 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C58 C57 C62 116.7(3) . . ?
C58 C57 P2 117.4(2) . . ?
C62 C57 P2 125.9(2) . . ?
C8 C7 C2 111.6(2) . . ?
C8 C7 C9 110.0(2) . . ?
C2 C7 C9 113.6(2) . . ?
C8 C7 H7 107.1 . . ?
C2 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
C33 C38 C39 110.3(2) . . ?
C33 C38 C40 113.8(2) . . ?
C39 C38 C40 109.1(2) . . ?
C33 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C14 C13 C15 108.7(3) . . ?
C14 C13 Si1 119.2(2) . . ?
C15 C13 Si1 112.1(2) . . ?
C14 C13 H13 105.2 . . ?
C15 C13 H13 105.2 . . ?
Si1 C13 H13 105.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
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 . . ?
C65 C66 C67 112.6(2) . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
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 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C70 C71 C72 113.6(2) . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
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 . . ?
C51 C56 C55 120.8(3) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C16 C17 110.7(3) . . ?
C18 C16 Si1 114.3(2) . . ?
C17 C16 Si1 115.6(2) . . ?
C18 C16 H16 105.0 . . ?
C17 C16 H16 105.0 . . ?
Si1 C16 H16 105.0 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C61 C62 C57 121.5(3) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
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 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C58 C59 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.052


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2528206'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H112 Mg2 N2 P2 Si2'
_chemical_formula_sum            'C62 H112 Mg2 N2 P2 Si2'
_chemical_formula_weight         1052.27

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.433(3)
_cell_length_b                   12.450(3)
_cell_length_c                   20.428(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.70(3)
_cell_angle_gamma                90
_cell_volume                     3272.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            29681
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6436
_reflns_number_gt                5249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²+1.3663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6436
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

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 0.22434(10) 0.64028(10) 0.60332(4) 0.0314(3) Uani 0.684(2) 1 d . . P A 1
Mg1 Mg 0.10451(5) 0.49240(5) 0.53776(3) 0.0336(2) Uani 1 1 d . . . . .
Si1 Si 0.32310(7) 0.40687(12) 0.64057(5) 0.0325(3) Uani 0.684(2) 1 d . . P A 1
N1 N 0.2200(3) 0.3800(4) 0.5711(2) 0.0308(9) Uani 0.684(2) 1 d . . P A 1
C1 C 0.2073(4) 0.2912(3) 0.52474(19) 0.0338(8) Uani 0.684(2) 1 d . . P A 1
C10 C 0.1049(4) 0.1895(4) 0.5930(2) 0.0408(10) Uani 0.684(2) 1 d . . P A 1
H10 H 0.134375 0.248075 0.626431 0.049 Uiso 0.684(2) 1 calc R U P A 1
C6 C 0.1519(3) 0.1982(3) 0.53363(19) 0.0372(7) Uani 0.684(2) 1 d . . P A 1
C26 C 0.2521(5) 0.7710(5) 0.5633(2) 0.0460(11) Uani 0.684(2) 1 d . . P A 1
H26 H 0.193721 0.823841 0.554773 0.055 Uiso 0.684(2) 1 calc R U P A 1
C16A C 0.2840(7) 0.3987(7) 0.7329(5) 0.033(2) Uiso 0.316(2) 1 d . . P A 2
H16 H 0.283729 0.318374 0.732427 0.040 Uiso 0.316(2) 1 calc R U P A 2
C2 C 0.2439(4) 0.2974(3) 0.4659(2) 0.0405(8) Uani 0.684(2) 1 d . . P A 1
C31 C 0.2770(5) 0.7342(5) 0.4969(3) 0.0473(12) Uani 0.684(2) 1 d . . P A 1
H31A H 0.337555 0.685199 0.508742 0.057 Uiso 0.684(2) 1 calc R U P A 1
H31B H 0.216830 0.694518 0.467386 0.057 Uiso 0.684(2) 1 calc R U P A 1
C7 C 0.3011(4) 0.3963(4) 0.4504(2) 0.0477(10) Uani 0.684(2) 1 d . . P A 1
H7 H 0.313617 0.444910 0.490925 0.057 Uiso 0.684(2) 1 calc R U P A 1
C9 C 0.2376(10) 0.4592(11) 0.3895(6) 0.058(5) Uani 0.684(2) 1 d . . P A 1
H9A H 0.229294 0.416902 0.347820 0.087 Uiso 0.684(2) 1 calc R U P A 1
H9B H 0.273146 0.526745 0.385990 0.087 Uiso 0.684(2) 1 calc R U P A 1
H9C H 0.169014 0.474795 0.395171 0.087 Uiso 0.684(2) 1 calc R U P A 1
C19 C 0.3419(2) 0.5596(3) 0.64023(17) 0.0369(7) Uani 0.684(2) 1 d . . P A 1
H19A H 0.373259 0.583402 0.687972 0.044 Uiso 0.684(2) 1 calc R U P A 1
H19B H 0.392499 0.575590 0.614611 0.044 Uiso 0.684(2) 1 calc R U P A 1
C30 C 0.3009(4) 0.8321(4) 0.4578(2) 0.0496(10) Uani 0.684(2) 1 d . . P A 1
H30A H 0.318955 0.807241 0.416552 0.060 Uiso 0.684(2) 1 calc R U P A 1
H30B H 0.238283 0.877958 0.442655 0.060 Uiso 0.684(2) 1 calc R U P A 1
C18A C 0.365(3) 0.431(3) 0.7946(16) 0.056(7) Uiso 0.316(2) 1 d . . P A 2
H18A H 0.378686 0.508369 0.792178 0.083 Uiso 0.316(2) 1 calc R U P A 2
H18B H 0.428463 0.390714 0.798050 0.083 Uiso 0.316(2) 1 calc R U P A 2
H18C H 0.341090 0.417129 0.834916 0.083 Uiso 0.316(2) 1 calc R U P A 2
C27 C 0.3602(4) 0.8199(4) 0.6040(2) 0.0504(11) Uani 0.684(2) 1 d . . P A 1
H27A H 0.417578 0.771396 0.601727 0.060 Uiso 0.684(2) 1 calc R U P A 1
H27B H 0.363500 0.831069 0.652535 0.060 Uiso 0.684(2) 1 calc R U P A 1
C28A C 0.3972(8) 0.9016(9) 0.5586(6) 0.053(3) Uiso 0.316(2) 1 d . . P A 2
H28A H 0.366362 0.974104 0.548442 0.064 Uiso 0.316(2) 1 calc R U P A 2
H28B H 0.468731 0.913142 0.588438 0.064 Uiso 0.316(2) 1 calc R U P A 2
C20 C 0.1860(4) 0.6970(3) 0.67606(17) 0.0416(7) Uani 0.684(2) 1 d . . P A 1
H20 H 0.250446 0.717795 0.712458 0.050 Uiso 0.684(2) 1 calc R U P A 1
C11 C -0.0121(4) 0.2037(4) 0.5675(2) 0.0507(10) Uani 0.684(2) 1 d . . P A 1
H11A H -0.028213 0.275215 0.547143 0.076 Uiso 0.684(2) 1 calc R U P A 1
H11B H -0.041771 0.196180 0.605770 0.076 Uiso 0.684(2) 1 calc R U P A 1
H11C H -0.041733 0.148874 0.532933 0.076 Uiso 0.684(2) 1 calc R U P A 1
C13 C 0.4512(3) 0.3482(3) 0.63322(19) 0.0455(8) Uani 0.684(2) 1 d . . P A 1
H13 H 0.460505 0.380364 0.590496 0.055 Uiso 0.684(2) 1 calc R U P A 1
C29A C 0.4114(8) 0.8637(8) 0.4917(5) 0.047(3) Uiso 0.316(2) 1 d . . P A 2
H29A H 0.473899 0.817527 0.500851 0.057 Uiso 0.316(2) 1 calc R U P A 2
H29B H 0.422365 0.926470 0.464875 0.057 Uiso 0.316(2) 1 calc R U P A 2
C3 C 0.2269(4) 0.2125(3) 0.41985(19) 0.0524(9) Uani 0.684(2) 1 d . . P A 1
H3 H 0.252546 0.217134 0.381191 0.063 Uiso 0.684(2) 1 calc R U P A 1
C5 C 0.1368(4) 0.1154(3) 0.48581(19) 0.0498(8) Uani 0.684(2) 1 d . . P A 1
H5 H 0.100396 0.052741 0.492252 0.060 Uiso 0.684(2) 1 calc R U P A 1
C21 C 0.1284(3) 0.6109(3) 0.70547(19) 0.0537(9) Uani 0.684(2) 1 d . . P A 1
H21A H 0.173983 0.547432 0.719583 0.064 Uiso 0.684(2) 1 calc R U P A 1
H21B H 0.065431 0.587760 0.669579 0.064 Uiso 0.684(2) 1 calc R U P A 1
C8 C 0.4095(4) 0.3678(5) 0.4419(2) 0.0660(12) Uani 0.684(2) 1 d . . P A 1
H8A H 0.449783 0.327461 0.481991 0.099 Uiso 0.684(2) 1 calc R U P A 1
H8B H 0.446588 0.434042 0.437639 0.099 Uiso 0.684(2) 1 calc R U P A 1
H8C H 0.400518 0.323942 0.400777 0.099 Uiso 0.684(2) 1 calc R U P A 1
C14 C 0.5465(3) 0.3855(4) 0.6904(2) 0.0627(11) Uani 0.684(2) 1 d . . P A 1
H14A H 0.547663 0.348957 0.733094 0.094 Uiso 0.684(2) 1 calc R U P A 1
H14B H 0.542813 0.463278 0.696491 0.094 Uiso 0.684(2) 1 calc R U P A 1
H14C H 0.609918 0.367877 0.678027 0.094 Uiso 0.684(2) 1 calc R U P A 1
C12 C 0.1316(4) 0.0791(3) 0.6304(2) 0.0597(10) Uani 0.684(2) 1 d . . P A 1
H12A H 0.106874 0.078599 0.671082 0.090 Uiso 0.684(2) 1 calc R U P A 1
H12B H 0.207023 0.068215 0.643986 0.090 Uiso 0.684(2) 1 calc R U P A 1
H12C H 0.097627 0.021167 0.599489 0.090 Uiso 0.684(2) 1 calc R U P A 1
C25 C 0.1179(4) 0.7956(3) 0.6565(2) 0.0606(10) Uani 0.684(2) 1 d . . P A 1
H25A H 0.055132 0.777102 0.618938 0.073 Uiso 0.684(2) 1 calc R U P A 1
H25B H 0.156335 0.852006 0.639644 0.073 Uiso 0.684(2) 1 calc R U P A 1
C4 C 0.1738(4) 0.1221(3) 0.4289(2) 0.0590(10) Uani 0.684(2) 1 d . . P A 1
H4 H 0.162536 0.064976 0.396746 0.071 Uiso 0.684(2) 1 calc R U P A 1
C17 C 0.3286(3) 0.2494(3) 0.74572(19) 0.0609(10) Uani 0.684(2) 1 d . . P A 1
H17A H 0.404257 0.240175 0.760225 0.091 Uiso 0.684(2) 1 calc R U P A 1
H17B H 0.298061 0.203643 0.705982 0.091 Uiso 0.684(2) 1 calc R U P A 1
H17C H 0.300441 0.229058 0.783213 0.091 Uiso 0.684(2) 1 calc R U P A 1
C24 C 0.0851(5) 0.8390(4) 0.7178(3) 0.0791(14) Uani 0.684(2) 1 d . . P A 1
H24A H 0.147512 0.864516 0.753349 0.095 Uiso 0.684(2) 1 calc R U P A 1
H24B H 0.038004 0.901071 0.702828 0.095 Uiso 0.684(2) 1 calc R U P A 1
C22 C 0.0969(4) 0.6542(4) 0.7675(2) 0.0653(11) Uani 0.684(2) 1 d . . P A 1
H22A H 0.057701 0.598242 0.784108 0.078 Uiso 0.684(2) 1 calc R U P A 1
H22B H 0.160161 0.671399 0.805013 0.078 Uiso 0.684(2) 1 calc R U P A 1
C23 C 0.0305(4) 0.7539(4) 0.7482(2) 0.0729(12) Uani 0.684(2) 1 d . . P A 1
H23A H 0.015251 0.783162 0.789365 0.087 Uiso 0.684(2) 1 calc R U P A 1
H23B H -0.036285 0.734704 0.714629 0.087 Uiso 0.684(2) 1 calc R U P A 1
C15 C 0.4530(3) 0.2250(4) 0.6221(2) 0.0651(11) Uani 0.684(2) 1 d . . P A 1
H15A H 0.517334 0.205181 0.611577 0.098 Uiso 0.684(2) 1 calc R U P A 1
H15B H 0.393125 0.204195 0.584053 0.098 Uiso 0.684(2) 1 calc R U P A 1
H15C H 0.449854 0.187870 0.663780 0.098 Uiso 0.684(2) 1 calc R U P A 1
C25A C 0.0363(6) 0.7696(7) 0.6373(4) 0.0521(18) Uiso 0.316(2) 1 d . . P A 2
H25C H 0.050714 0.838721 0.617861 0.062 Uiso 0.316(2) 1 calc R U P A 2
H25D H -0.007077 0.725383 0.599499 0.062 Uiso 0.316(2) 1 calc R U P A 2
C17A C 0.1777(5) 0.4335(5) 0.7364(3) 0.0381(14) Uiso 0.316(2) 1 d . . P A 2
H17D H 0.158255 0.391276 0.771379 0.057 Uiso 0.316(2) 1 calc R U P A 2
H17E H 0.126491 0.421755 0.691944 0.057 Uiso 0.316(2) 1 calc R U P A 2
H17F H 0.179387 0.509868 0.748241 0.057 Uiso 0.316(2) 1 calc R U P A 2
C24A C -0.0231(7) 0.7907(7) 0.6895(5) 0.059(2) Uiso 0.316(2) 1 d . . P A 2
H24C H -0.083476 0.837270 0.668302 0.071 Uiso 0.316(2) 1 calc R U P A 2
H24D H -0.050067 0.721621 0.701313 0.071 Uiso 0.316(2) 1 calc R U P A 2
C15A C 0.4657(6) 0.2679(6) 0.6702(4) 0.0517(18) Uiso 0.316(2) 1 d . . P A 2
H15D H 0.533174 0.245127 0.665535 0.077 Uiso 0.316(2) 1 calc R U P A 2
H15E H 0.410096 0.228275 0.637554 0.077 Uiso 0.316(2) 1 calc R U P A 2
H15F H 0.463060 0.253194 0.716803 0.077 Uiso 0.316(2) 1 calc R U P A 2
C23A C 0.0414(7) 0.8432(8) 0.7542(5) 0.062(2) Uiso 0.316(2) 1 d . . P A 2
H23C H 0.000831 0.845070 0.787671 0.074 Uiso 0.316(2) 1 calc R U P A 2
H23D H 0.056022 0.918339 0.743991 0.074 Uiso 0.316(2) 1 calc R U P A 2
C21A C 0.2036(6) 0.7659(7) 0.7340(4) 0.0555(19) Uiso 0.316(2) 1 d . . P A 2
H21C H 0.229305 0.835237 0.721564 0.067 Uiso 0.316(2) 1 calc R U P A 2
H21D H 0.264741 0.720440 0.755561 0.067 Uiso 0.316(2) 1 calc R U P A 2
P1A P 0.2000(2) 0.6653(2) 0.60621(14) 0.0343(7) Uiso 0.316(2) 1 d . . P A 2
C20A C 0.1386(7) 0.7115(7) 0.6702(4) 0.040(2) Uiso 0.316(2) 1 d . . P A 2
H20A H 0.116118 0.643322 0.687667 0.048 Uiso 0.316(2) 1 calc R U P A 2
C22A C 0.1428(7) 0.7863(8) 0.7857(5) 0.063(2) Uiso 0.316(2) 1 d . . P A 2
H22C H 0.128619 0.716737 0.804803 0.076 Uiso 0.316(2) 1 calc R U P A 2
H22D H 0.185734 0.830135 0.823844 0.076 Uiso 0.316(2) 1 calc R U P A 2
Si1A Si 0.31655(17) 0.4436(2) 0.65258(12) 0.0306(6) Uiso 0.316(2) 1 d . . P A 2
C19A C 0.3214(6) 0.5962(6) 0.6522(4) 0.0352(19) Uiso 0.316(2) 1 d . . P A 2
H19C H 0.342111 0.621426 0.700233 0.042 Uiso 0.316(2) 1 calc R U P A 2
H19D H 0.376572 0.618585 0.631741 0.042 Uiso 0.316(2) 1 calc R U P A 2
C26A C 0.2703(8) 0.7476(8) 0.5560(6) 0.028(2) Uiso 0.316(2) 1 d . . P A 2
H26A H 0.208907 0.793056 0.532881 0.033 Uiso 0.316(2) 1 calc R U P A 2
C31A C 0.2884(10) 0.7070(9) 0.4904(7) 0.035(3) Uiso 0.316(2) 1 d . . P A 2
H31C H 0.224819 0.670967 0.462131 0.042 Uiso 0.316(2) 1 calc R U P A 2
H31D H 0.345542 0.653743 0.501264 0.042 Uiso 0.316(2) 1 calc R U P A 2
C30A C 0.3164(7) 0.8004(7) 0.4501(5) 0.037(2) Uiso 0.316(2) 1 d . . P A 2
H30C H 0.256176 0.849616 0.435585 0.044 Uiso 0.316(2) 1 calc R U P A 2
H30D H 0.330497 0.771823 0.408464 0.044 Uiso 0.316(2) 1 calc R U P A 2
C27A C 0.3331(8) 0.8453(8) 0.6108(6) 0.041(3) Uiso 0.316(2) 1 d . . P A 2
H27C H 0.284254 0.896133 0.622651 0.049 Uiso 0.316(2) 1 calc R U P A 2
H27D H 0.381185 0.815369 0.653037 0.049 Uiso 0.316(2) 1 calc R U P A 2
C28 C 0.3684(4) 0.9318(4) 0.56776(19) 0.0460(8) Uani 0.684(2) 1 d . . P A 1
H28C H 0.302421 0.972410 0.558056 0.055 Uiso 0.684(2) 1 calc R U P A 1
H28D H 0.425397 0.976508 0.596421 0.055 Uiso 0.684(2) 1 calc R U P A 1
C29 C 0.3910(3) 0.8982(4) 0.5025(2) 0.0480(9) Uani 0.684(2) 1 d . . P A 1
H29C H 0.455558 0.854921 0.513627 0.058 Uiso 0.684(2) 1 calc R U P A 1
H29D H 0.401915 0.962788 0.477176 0.058 Uiso 0.684(2) 1 calc R U P A 1
C14A C 0.5444(6) 0.4553(7) 0.7016(4) 0.0419(16) Uiso 0.316(2) 1 d . . P A 2
H14D H 0.542441 0.451802 0.749186 0.063 Uiso 0.316(2) 1 calc R U P A 2
H14E H 0.539885 0.530460 0.686762 0.063 Uiso 0.316(2) 1 calc R U P A 2
H14F H 0.609557 0.424020 0.698125 0.063 Uiso 0.316(2) 1 calc R U P A 2
C13A C 0.4511(6) 0.3914(6) 0.6554(4) 0.0401(19) Uiso 0.316(2) 1 d . . P A 2
H13A H 0.456259 0.400749 0.607851 0.048 Uiso 0.316(2) 1 calc R U P A 2
C16 C 0.3021(3) 0.3675(4) 0.72652(18) 0.0396(8) Uani 0.684(2) 1 d . . P A 1
H16A H 0.226227 0.376368 0.721314 0.047 Uiso 0.684(2) 1 calc R U P A 1
C18 C 0.3617(13) 0.4376(13) 0.7898(7) 0.067(4) Uani 0.684(2) 1 d . . P A 1
H18D H 0.347583 0.409859 0.831168 0.100 Uiso 0.684(2) 1 calc R U P A 1
H18E H 0.337958 0.512298 0.782415 0.100 Uiso 0.684(2) 1 calc R U P A 1
H18F H 0.436506 0.434444 0.795290 0.100 Uiso 0.684(2) 1 calc R U P A 1
C3A C 0.2828(7) 0.2304(6) 0.4456(4) 0.0452(18) Uiso 0.316(2) 1 d . . P A 2
H3A H 0.316691 0.234943 0.410848 0.054 Uiso 0.316(2) 1 calc R U P A 2
C4A C 0.2401(7) 0.1317(7) 0.4567(5) 0.0511(18) Uiso 0.316(2) 1 d . . P A 2
H4A H 0.243087 0.070937 0.429165 0.061 Uiso 0.316(2) 1 calc R U P A 2
C5A C 0.1928(7) 0.1253(7) 0.5096(4) 0.0483(19) Uiso 0.316(2) 1 d . . P A 2
H5A H 0.162662 0.059539 0.517991 0.058 Uiso 0.316(2) 1 calc R U P A 2
N1A N 0.2243(9) 0.4077(8) 0.5765(6) 0.031(3) Uiso 0.316(2) 1 d . . P A 2
C12A C 0.1835(8) 0.1162(8) 0.6585(5) 0.063(2) Uiso 0.316(2) 1 d . . P A 2
H12D H 0.188158 0.047014 0.636650 0.094 Uiso 0.316(2) 1 calc R U P A 2
H12E H 0.141099 0.107938 0.690045 0.094 Uiso 0.316(2) 1 calc R U P A 2
H12F H 0.253336 0.140323 0.683870 0.094 Uiso 0.316(2) 1 calc R U P A 2
C6A C 0.1899(7) 0.2131(7) 0.5491(4) 0.035(2) Uiso 0.316(2) 1 d . . P A 2
C2A C 0.2776(6) 0.3199(7) 0.4827(4) 0.034(2) Uiso 0.316(2) 1 d . . P A 2
C7A C 0.3156(8) 0.4278(8) 0.4637(6) 0.039(3) Uiso 0.316(2) 1 d . . P A 2
H7A H 0.313692 0.482901 0.498928 0.047 Uiso 0.316(2) 1 calc R U P A 2
C8A C 0.4274(8) 0.4195(8) 0.4564(6) 0.057(3) Uiso 0.316(2) 1 d . . P A 2
H8A1 H 0.427215 0.371141 0.418520 0.085 Uiso 0.316(2) 1 calc R U P A 2
H8A2 H 0.474388 0.391275 0.498879 0.085 Uiso 0.316(2) 1 calc R U P A 2
H8A3 H 0.451039 0.490904 0.447199 0.085 Uiso 0.316(2) 1 calc R U P A 2
C9A C 0.238(2) 0.465(3) 0.3884(15) 0.065(10) Uiso 0.316(2) 1 d . . P A 2
H9A1 H 0.237202 0.408222 0.354754 0.097 Uiso 0.316(2) 1 calc R U P A 2
H9A2 H 0.264472 0.531498 0.373962 0.097 Uiso 0.316(2) 1 calc R U P A 2
H9A3 H 0.168008 0.476171 0.391904 0.097 Uiso 0.316(2) 1 calc R U P A 2
C10A C 0.1342(9) 0.1976(10) 0.6048(6) 0.039(3) Uiso 0.316(2) 1 d . . P A 2
H10A H 0.139891 0.267954 0.629234 0.046 Uiso 0.316(2) 1 calc R U P A 2
C1A C 0.2311(7) 0.3160(8) 0.5396(5) 0.030(2) Uiso 0.316(2) 1 d . . P A 2
C11A C 0.0194(11) 0.1776(10) 0.5742(7) 0.059(4) Uiso 0.316(2) 1 d . . P A 2
H11D H 0.009072 0.110436 0.548126 0.089 Uiso 0.316(2) 1 calc R U P A 2
H11E H -0.011477 0.237209 0.543803 0.089 Uiso 0.316(2) 1 calc R U P A 2
H11F H -0.014107 0.172216 0.610875 0.089 Uiso 0.316(2) 1 calc R U P A 2
H1 H -0.0252(19) 0.4867(19) 0.5522(13) 0.050 Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.840(4) . ?
P1 C20 1.847(4) . ?
P1 C26 1.906(5) . ?
P1 Mg1 2.5564(12) . ?
Mg1 N1A 1.897(12) . ?
Mg1 N1 2.055(4) . ?
Mg1 P1A 2.684(3) . ?
Mg1 C1A 2.771(11) . ?
Mg1 Mg1 2.7946(16) 3_566 ?
Mg1 Si1A 3.185(3) . ?
Mg1 Si1 3.2592(15) . ?
Si1 N1 1.708(5) . ?
Si1 C13 1.914(4) . ?
Si1 C19 1.919(4) . ?
Si1 C16 1.920(4) . ?
N1 C1 1.433(6) . ?
C1 C6 1.417(6) . ?
C1 C2 1.425(5) . ?
C10 C11 1.516(7) . ?
C10 C6 1.524(6) . ?
C10 C12 1.563(6) . ?
C6 C5 1.394(5) . ?
C26 C31 1.556(8) . ?
C26 C27 1.574(7) . ?
C16A C18A 1.46(3) . ?
C16A C17A 1.513(11) . ?
C16A Si1A 1.900(10) . ?
C2 C3 1.390(6) . ?
C2 C7 1.532(7) . ?
C31 C30 1.541(7) . ?
C7 C9 1.509(12) . ?
C7 C8 1.557(6) . ?
C30 C29 1.530(6) . ?
C27 C28 1.597(6) . ?
C28A C29A 1.508(14) . ?
C28A C27A 1.703(16) . ?
C20 C25 1.514(5) . ?
C20 C21 1.541(5) . ?
C13 C14 1.536(5) . ?
C13 C15 1.552(6) . ?
C29A C30A 1.532(14) . ?
C3 C4 1.372(6) . ?
C5 C4 1.393(5) . ?
C21 C22 1.544(5) . ?
C25 C24 1.541(5) . ?
C17 C16 1.537(6) . ?
C24 C23 1.520(7) . ?
C22 C23 1.513(7) . ?
C25A C24A 1.526(12) . ?
C25A C20A 1.528(12) . ?
C24A C23A 1.505(13) . ?
C15A C13A 1.568(11) . ?
C23A C22A 1.506(13) . ?
C21A C20A 1.506(11) . ?
C21A C22A 1.530(12) . ?
P1A C20A 1.828(9) . ?
P1A C19A 1.844(8) . ?
P1A C26A 1.884(12) . ?
Si1A N1A 1.745(12) . ?
Si1A C19A 1.902(8) . ?
Si1A C13A 1.905(9) . ?
C26A C31A 1.517(14) . ?
C26A C27A 1.704(16) . ?
C31A C30A 1.531(17) . ?
C28 C29 1.508(6) . ?
C14A C13A 1.554(10) . ?
C16 C18 1.575(16) . ?
C3A C2A 1.360(12) . ?
C3A C4A 1.401(11) . ?
C4A C5A 1.406(12) . ?
C5A C6A 1.367(12) . ?
N1A C1A 1.384(12) . ?
C12A C10A 1.500(16) . ?
C6A C1A 1.431(12) . ?
C6A C10A 1.543(15) . ?
C2A C1A 1.471(14) . ?
C2A C7A 1.527(13) . ?
C7A C8A 1.554(15) . ?
C7A C9A 1.65(3) . ?
C10A C11A 1.509(14) . ?

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 106.50(18) . . ?
C19 P1 C26 113.0(2) . . ?
C20 P1 C26 98.8(2) . . ?
C19 P1 Mg1 99.12(13) . . ?
C20 P1 Mg1 114.66(13) . . ?
C26 P1 Mg1 124.17(14) . . ?
N1 Mg1 P1 90.88(15) . . ?
N1A Mg1 P1A 90.4(3) . . ?
N1A Mg1 C1A 27.1(3) . . ?
P1A Mg1 C1A 115.39(18) . . ?
N1A Mg1 Mg1 149.9(3) . 3_566 ?
N1 Mg1 Mg1 140.54(15) . 3_566 ?
P1 Mg1 Mg1 128.46(5) . 3_566 ?
P1A Mg1 Mg1 119.17(7) . 3_566 ?
C1A Mg1 Mg1 125.20(18) . 3_566 ?
N1A Mg1 Si1A 27.7(3) . . ?
P1A Mg1 Si1A 64.96(7) . . ?
C1A Mg1 Si1A 54.78(19) . . ?
Mg1 Mg1 Si1A 164.47(6) 3_566 . ?
N1 Mg1 Si1 27.05(14) . . ?
P1 Mg1 Si1 65.34(4) . . ?
Mg1 Mg1 Si1 162.56(4) 3_566 . ?
N1 Si1 C13 113.1(2) . . ?
N1 Si1 C19 105.51(19) . . ?
C13 Si1 C19 104.80(17) . . ?
N1 Si1 C16 114.38(19) . . ?
C13 Si1 C16 110.24(18) . . ?
C19 Si1 C16 108.09(19) . . ?
N1 Si1 Mg1 33.18(16) . . ?
C13 Si1 Mg1 137.54(12) . . ?
C19 Si1 Mg1 76.64(9) . . ?
C16 Si1 Mg1 109.31(14) . . ?
C1 N1 Si1 127.9(3) . . ?
C1 N1 Mg1 111.8(3) . . ?
Si1 N1 Mg1 119.8(3) . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 N1 120.9(3) . . ?
C2 C1 N1 120.7(4) . . ?
C11 C10 C6 110.0(4) . . ?
C11 C10 C12 109.9(4) . . ?
C6 C10 C12 111.2(4) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C10 119.7(4) . . ?
C1 C6 C10 120.9(4) . . ?
C31 C26 C27 100.2(4) . . ?
C31 C26 P1 103.9(4) . . ?
C27 C26 P1 111.6(3) . . ?
C18A C16A C17A 110.8(13) . . ?
C18A C16A Si1A 111.3(15) . . ?
C17A C16A Si1A 114.3(6) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 117.8(3) . . ?
C1 C2 C7 122.2(4) . . ?
C30 C31 C26 110.4(4) . . ?
C9 C7 C2 112.9(6) . . ?
C9 C7 C8 110.6(5) . . ?
C2 C7 C8 112.3(4) . . ?
P1 C19 Si1 116.37(16) . . ?
C29 C30 C31 111.2(4) . . ?
C26 C27 C28 105.6(4) . . ?
C29A C28A C27A 131.1(9) . . ?
C25 C20 C21 109.6(4) . . ?
C25 C20 P1 112.6(2) . . ?
C21 C20 P1 109.6(2) . . ?
C14 C13 C15 111.4(3) . . ?
C14 C13 Si1 113.4(3) . . ?
C15 C13 Si1 116.2(3) . . ?
C28A C29A C30A 111.1(8) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C5 C6 121.7(4) . . ?
C20 C21 C22 111.3(3) . . ?
C20 C25 C24 111.2(3) . . ?
C3 C4 C5 119.0(3) . . ?
C23 C24 C25 111.8(4) . . ?
C23 C22 C21 110.7(3) . . ?
C22 C23 C24 111.2(4) . . ?
C24A C25A C20A 111.0(7) . . ?
C23A C24A C25A 113.8(7) . . ?
C24A C23A C22A 113.1(8) . . ?
C20A C21A C22A 112.3(7) . . ?
C20A P1A C19A 107.3(4) . . ?
C20A P1A C26A 128.2(4) . . ?
C19A P1A C26A 91.3(4) . . ?
C20A P1A Mg1 112.2(3) . . ?
C19A P1A Mg1 96.4(3) . . ?
C26A P1A Mg1 113.1(4) . . ?
C21A C20A C25A 113.1(7) . . ?
C21A C20A P1A 119.5(6) . . ?
C25A C20A P1A 111.6(6) . . ?
C23A C22A C21A 112.3(8) . . ?
N1A Si1A C16A 114.4(5) . . ?
N1A Si1A C19A 105.6(4) . . ?
C16A Si1A C19A 108.3(4) . . ?
N1A Si1A C13A 111.3(5) . . ?
C16A Si1A C13A 109.0(4) . . ?
C19A Si1A C13A 107.9(4) . . ?
N1A Si1A Mg1 30.4(4) . . ?
C16A Si1A Mg1 108.2(3) . . ?
C19A Si1A Mg1 80.3(2) . . ?
C13A Si1A Mg1 136.6(3) . . ?
P1A C19A Si1A 116.2(4) . . ?
C31A C26A C27A 130.1(9) . . ?
C31A C26A P1A 122.2(8) . . ?
C27A C26A P1A 105.2(7) . . ?
C26A C31A C30A 110.4(9) . . ?
C31A C30A C29A 112.8(9) . . ?
C28A C27A C26A 97.2(8) . . ?
C29 C28 C27 103.0(4) . . ?
C28 C29 C30 110.6(3) . . ?
C14A C13A C15A 110.5(6) . . ?
C14A C13A Si1A 115.8(6) . . ?
C15A C13A Si1A 113.9(5) . . ?
C17 C16 C18 107.2(6) . . ?
C17 C16 Si1 113.2(3) . . ?
C18 C16 Si1 115.8(6) . . ?
C2A C3A C4A 122.7(8) . . ?
C3A C4A C5A 118.0(8) . . ?
C6A C5A C4A 120.3(8) . . ?
C1A N1A Si1A 123.7(9) . . ?
C1A N1A Mg1 114.3(8) . . ?
Si1A N1A Mg1 121.9(6) . . ?
C5A C6A C1A 124.0(9) . . ?
C5A C6A C10A 115.9(8) . . ?
C1A C6A C10A 120.1(9) . . ?
C3A C2A C1A 120.9(8) . . ?
C3A C2A C7A 120.4(8) . . ?
C1A C2A C7A 118.6(8) . . ?
C2A C7A C8A 111.6(8) . . ?
C2A C7A C9A 108.4(13) . . ?
C8A C7A C9A 107.1(13) . . ?
C12A C10A C11A 112.0(10) . . ?
C12A C10A C6A 114.7(9) . . ?
C11A C10A C6A 111.7(9) . . ?
N1A C1A C6A 125.1(9) . . ?
N1A C1A C2A 120.8(9) . . ?
C6A C1A C2A 114.0(9) . . ?
N1A C1A Mg1 38.6(6) . . ?
C6A C1A Mg1 116.8(6) . . ?
C2A C1A Mg1 111.2(6) . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2528201'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.975(C37 H68 Mg N O P Si),0.025(C35 H63 Br Mg N O P Si)'
_chemical_formula_sum            'C36.955 H67.886 N1 Mg1 Si1 P1 O1 Br0.023'
_chemical_formula_weight         627.43

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.032(4)
_cell_length_b                   19.501(4)
_cell_length_c                   19.921(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.54(3)
_cell_angle_gamma                90
_cell_volume                     7746(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             2771
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            101284
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15223
_reflns_number_gt                12934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+4.8726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15223
_refine_ls_number_parameters     795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P001 P 1.09209(2) 0.65503(2) 0.32346(2) 0.01995(9) Uani 1 1 d . . . . .
Si02 Si 1.03992(2) 0.60470(2) 0.17795(2) 0.01973(10) Uani 1 1 d . . . . .
P003 P 0.39859(2) 0.67591(3) 0.20605(2) 0.02763(11) Uani 1 1 d . . . . .
Si04 Si 0.44372(2) 0.64127(2) 0.35821(2) 0.02328(10) Uani 1 1 d . . . . .
Mg00 Mg 0.95734(3) 0.65938(3) 0.29546(3) 0.02184(12) Uani 1 1 d . . . . .
Mg1 Mg 0.53247(3) 0.66844(3) 0.23553(3) 0.02634(13) Uani 1 1 d . . . . .
O2 O 0.92152(6) 0.75517(6) 0.31960(6) 0.0308(3) Uani 1 1 d . . . . .
O1 O 0.58439(6) 0.75444(7) 0.21031(6) 0.0360(3) Uani 1 1 d . . . . .
N009 N 0.97156(6) 0.65069(7) 0.19550(6) 0.0210(3) Uani 1 1 d . . . . .
N00A N 0.51493(6) 0.67784(7) 0.33439(7) 0.0234(3) Uani 1 1 d . . . . .
C56 C 1.11427(7) 0.63782(8) 0.23719(7) 0.0214(3) Uani 1 1 d . . . . .
H56A H 1.150787 0.603453 0.239369 0.026 Uiso 1 1 calc R U . . .
H56B H 1.131380 0.680571 0.218228 0.026 Uiso 1 1 calc R U . . .
C38 C 0.92393(8) 0.69021(8) 0.15474(7) 0.0209(3) Uani 1 1 d . . . . .
C69 C 0.90180(9) 0.59429(15) 0.35754(10) 0.0257(4) Uani 0.9544(13) 1 d . . P A
1
H69A H 0.918942 0.602380 0.405172 0.031 Uiso 0.9544(13) 1 calc R U P A 1
H69B H 0.854425 0.609461 0.352250 0.031 Uiso 0.9544(13) 1 calc R U P A 1
C57 C 1.15488(8) 0.71999(8) 0.35730(8) 0.0238(3) Uani 1 1 d . . . . .
H57 H 1.200744 0.701803 0.351981 0.029 Uiso 1 1 calc R U . . .
C68 C 1.08116(8) 0.56774(9) 0.43653(8) 0.0265(3) Uani 1 1 d . . . . .
H68A H 1.102424 0.601374 0.469141 0.032 Uiso 1 1 calc R U . . .
H68B H 1.032732 0.578598 0.429033 0.032 Uiso 1 1 calc R U . . .
C32 C 0.57072(8) 0.58361(9) 0.17655(10) 0.0319(4) Uani 1 1 d . . . . .
H32A H 0.610196 0.563907 0.203551 0.038 Uiso 1 1 calc R U . . .
H32B H 0.535819 0.547514 0.172134 0.038 Uiso 1 1 calc R U . . .
C1 C 0.56361(8) 0.71395(9) 0.37747(8) 0.0243(3) Uani 1 1 d . . . . .
C19 C 0.37280(8) 0.66873(10) 0.29220(8) 0.0292(4) Uani 1 1 d . . . . .
H19A H 0.335841 0.635004 0.291945 0.035 Uiso 1 1 calc R U . . .
H19B H 0.355202 0.713637 0.305565 0.035 Uiso 1 1 calc R U . . .
C39 C 0.85687(8) 0.66567(9) 0.13967(8) 0.0250(3) Uani 1 1 d . . . . .
C63 C 1.11307(7) 0.57341(8) 0.36911(8) 0.0217(3) Uani 1 1 d . . . . .
H63 H 1.091203 0.536602 0.339735 0.026 Uiso 1 1 calc R U . . .
C47 C 1.00925(8) 0.78776(9) 0.14267(8) 0.0257(3) Uani 1 1 d . . . . .
H47 H 1.040232 0.751216 0.162364 0.031 Uiso 1 1 calc R U . . .
C50 C 1.06490(9) 0.61647(9) 0.08885(8) 0.0276(4) Uani 1 1 d . . . . .
H50 H 1.083725 0.663846 0.086927 0.033 Uiso 1 1 calc R U . . .
C43 C 0.93911(8) 0.75701(9) 0.13170(8) 0.0241(3) Uani 1 1 d . . . . .
C64 C 1.18779(8) 0.55387(9) 0.37895(9) 0.0272(4) Uani 1 1 d . . . . .
H64A H 1.212267 0.587082 0.409837 0.033 Uiso 1 1 calc R U . . .
H64B H 1.207047 0.555929 0.335055 0.033 Uiso 1 1 calc R U . . .
C55 C 1.09783(9) 0.46960(9) 0.21301(9) 0.0324(4) Uani 1 1 d . . . . .
H55A H 1.088828 0.424563 0.232021 0.049 Uiso 1 1 calc R U . . .
H55B H 1.128987 0.495032 0.244811 0.049 Uiso 1 1 calc R U . . .
H55C H 1.117772 0.463589 0.170372 0.049 Uiso 1 1 calc R U . . .
C20 C 0.34803(8) 0.74752(10) 0.16569(8) 0.0313(4) Uani 1 1 d . . . . .
H20 H 0.354691 0.746511 0.116593 0.038 Uiso 1 1 calc R U . . .
C53 C 1.03160(8) 0.50990(8) 0.20018(8) 0.0256(3) Uani 1 1 d . . . . .
H53 H 1.010991 0.509131 0.243934 0.031 Uiso 1 1 calc R U . . .
C6 C 0.62431(8) 0.68094(10) 0.40316(8) 0.0300(4) Uani 1 1 d . . . . .
C58 C 1.15000(10) 0.73489(10) 0.43268(9) 0.0351(4) Uani 1 1 d . . . . .
H58A H 1.103476 0.748614 0.439172 0.042 Uiso 1 1 calc R U . . .
H58B H 1.160204 0.692420 0.458910 0.042 Uiso 1 1 calc R U . . .
C40 C 0.80809(8) 0.70862(10) 0.10709(9) 0.0314(4) Uani 1 1 d . . . . .
H40 H 0.763497 0.692079 0.098299 0.038 Uiso 1 1 calc R U . . .
C42 C 0.88839(9) 0.79738(9) 0.09878(9) 0.0310(4) Uani 1 1 d . . . . .
H42 H 0.899212 0.841913 0.083818 0.037 Uiso 1 1 calc R U . . .
C62 C 1.14536(10) 0.78719(9) 0.31692(9) 0.0311(4) Uani 1 1 d . . . . .
H62A H 1.150820 0.777910 0.268895 0.037 Uiso 1 1 calc R U . . .
H62B H 1.099254 0.804491 0.319737 0.037 Uiso 1 1 calc R U . . .
C13 C 0.42094(9) 0.67533(12) 0.44258(9) 0.0374(4) Uani 1 1 d . . . . .
H13 H 0.429513 0.725812 0.441361 0.045 Uiso 1 1 calc R U . . .
C65 C 1.19654(9) 0.48109(10) 0.40844(9) 0.0328(4) Uani 1 1 d . . . . .
H65A H 1.175591 0.447530 0.375576 0.039 Uiso 1 1 calc R U . . .
H65B H 1.244937 0.470205 0.416301 0.039 Uiso 1 1 calc R U . . .
C48 C 1.01147(9) 0.84727(9) 0.19316(9) 0.0339(4) Uani 1 1 d . . . . .
H48A H 0.981331 0.883856 0.175172 0.051 Uiso 1 1 calc R U . . .
H48B H 1.057357 0.865029 0.200541 0.051 Uiso 1 1 calc R U . . .
H48C H 0.997149 0.830939 0.236033 0.051 Uiso 1 1 calc R U . . .
C26 C 0.37177(9) 0.59534(10) 0.16107(9) 0.0319(4) Uani 1 1 d . . . . .
H26 H 0.407572 0.561225 0.175529 0.038 Uiso 1 1 calc R U . . .
C66 C 1.16449(9) 0.47473(10) 0.47489(9) 0.0339(4) Uani 1 1 d . . . . .
H66A H 1.188646 0.504648 0.509295 0.041 Uiso 1 1 calc R U . . .
H66B H 1.168511 0.426826 0.491228 0.041 Uiso 1 1 calc R U . . .
C44 C 0.83720(9) 0.59265(9) 0.15571(9) 0.0314(4) Uani 1 1 d . . . . .
H44 H 0.877130 0.570019 0.180375 0.038 Uiso 1 1 calc R U . . .
C2 C 0.55532(9) 0.78456(10) 0.39292(9) 0.0315(4) Uani 1 1 d . . . . .
C41 C 0.82278(9) 0.77443(10) 0.08728(9) 0.0352(4) Uani 1 1 d . . . . .
H41 H 0.788694 0.803270 0.066269 0.042 Uiso 1 1 calc R U . . .
C67 C 1.09037(9) 0.49523(9) 0.46561(9) 0.0308(4) Uani 1 1 d . . . . .
H67A H 1.071492 0.493143 0.509702 0.037 Uiso 1 1 calc R U . . .
H67B H 1.065401 0.462228 0.434877 0.037 Uiso 1 1 calc R U . . .
C52 C 1.12119(10) 0.56727(11) 0.07253(9) 0.0377(4) Uani 1 1 d . . . . .
H52A H 1.103714 0.520339 0.069023 0.057 Uiso 1 1 calc R U . . .
H52B H 1.158082 0.569544 0.108537 0.057 Uiso 1 1 calc R U . . .
H52C H 1.137613 0.580605 0.029629 0.057 Uiso 1 1 calc R U . . .
C21 C 0.27203(9) 0.74489(12) 0.17067(10) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.253495 0.702610 0.148556 0.051 Uiso 1 1 calc R U . . .
H21B H 0.263382 0.743129 0.218736 0.051 Uiso 1 1 calc R U . . .
C54 C 0.98327(10) 0.46907(10) 0.15019(10) 0.0374(4) Uani 1 1 d . . . . .
H54A H 1.002894 0.464273 0.107240 0.056 Uiso 1 1 calc R U . . .
H54B H 0.940427 0.493476 0.142738 0.056 Uiso 1 1 calc R U . . .
H54C H 0.975754 0.423520 0.168826 0.056 Uiso 1 1 calc R U . . .
C10 C 0.63688(9) 0.60563(11) 0.38940(9) 0.0368(4) Uani 1 1 d . . . . .
H10 H 0.597322 0.588295 0.359791 0.044 Uiso 1 1 calc R U . . .
C74 C 0.85346(9) 0.77373(10) 0.29319(10) 0.0360(4) Uani 1 1 d . . . . .
H74A H 0.830257 0.733751 0.270978 0.043 Uiso 1 1 calc R U . . .
H74B H 0.854403 0.811183 0.259741 0.043 Uiso 1 1 calc R U . . .
C60 C 1.18965(12) 0.85678(10) 0.41792(10) 0.0417(5) Uani 1 1 d . . . . .
H60A H 1.224397 0.890385 0.434647 0.050 Uiso 1 1 calc R U . . .
H60B H 1.145187 0.877200 0.423078 0.050 Uiso 1 1 calc R U . . .
C3 C 0.60629(11) 0.81891(11) 0.43244(10) 0.0428(5) Uani 1 1 d . . . . .
H3 H 0.600187 0.865854 0.443011 0.051 Uiso 1 1 calc R U . . .
C34 C 0.57422(10) 0.78509(11) 0.14314(9) 0.0398(4) Uani 1 1 d . . . . .
H34A H 0.543462 0.824829 0.143121 0.048 Uiso 1 1 calc R U . . .
H34B H 0.554982 0.751128 0.109753 0.048 Uiso 1 1 calc R U . . .
C51 C 1.00637(10) 0.61259(11) 0.03282(9) 0.0381(4) Uani 1 1 d . . . . .
H51A H 1.023045 0.622147 -0.010881 0.057 Uiso 1 1 calc R U . . .
H51B H 0.972212 0.646552 0.041581 0.057 Uiso 1 1 calc R U . . .
H51C H 0.986614 0.566586 0.032120 0.057 Uiso 1 1 calc R U . . .
C4 C 0.66526(11) 0.78678(13) 0.45663(10) 0.0480(5) Uani 1 1 d . . . . .
H4 H 0.699373 0.811353 0.482966 0.058 Uiso 1 1 calc R U . . .
C59 C 1.19804(12) 0.79151(10) 0.45979(10) 0.0427(5) Uani 1 1 d . . . . .
H59A H 1.189905 0.801964 0.506945 0.051 Uiso 1 1 calc R U . . .
H59B H 1.244767 0.774965 0.459904 0.051 Uiso 1 1 calc R U . . .
C70 C 0.90287(11) 0.51702(13) 0.34493(10) 0.0405(5) Uani 0.9544(13) 1 d . . P A
1
H70A H 0.888198 0.507732 0.297446 0.061 Uiso 0.9544(13) 1 calc R U P A 1
H70B H 0.872548 0.494172 0.373595 0.061 Uiso 0.9544(13) 1 calc R U P A 1
H70C H 0.948541 0.499610 0.355672 0.061 Uiso 0.9544(13) 1 calc R U P A 1
C61 C 1.19567(12) 0.84208(10) 0.34330(10) 0.0426(5) Uani 1 1 d . . . . .
H61A H 1.187308 0.884747 0.316885 0.051 Uiso 1 1 calc R U . . .
H61B H 1.241741 0.826342 0.337474 0.051 Uiso 1 1 calc R U . . .
C5 C 0.67371(9) 0.71839(12) 0.44186(9) 0.0407(5) Uani 1 1 d . . . . .
H5 H 0.714163 0.696110 0.458397 0.049 Uiso 1 1 calc R U . . .
C7 C 0.49398(10) 0.82562(10) 0.36531(10) 0.0388(4) Uani 1 1 d . . . . .
H7 H 0.460525 0.792807 0.342905 0.047 Uiso 1 1 calc R U . . .
C31 C 0.37491(12) 0.60345(11) 0.08494(9) 0.0445(5) Uani 1 1 d . . . . .
H31A H 0.418454 0.624029 0.076341 0.053 Uiso 1 1 calc R U . . .
H31B H 0.338788 0.634733 0.066423 0.053 Uiso 1 1 calc R U . . .
C49 C 1.03490(9) 0.81127(11) 0.07610(10) 0.0375(4) Uani 1 1 d . . . . .
H49A H 1.033543 0.772642 0.044533 0.056 Uiso 1 1 calc R U . . .
H49B H 1.081130 0.827763 0.084836 0.056 Uiso 1 1 calc R U . . .
H49C H 1.006357 0.848399 0.056497 0.056 Uiso 1 1 calc R U . . .
C71 C 0.93183(11) 0.77569(12) 0.39017(10) 0.0466(5) Uani 1 1 d . . . . .
H71A H 0.963453 0.814746 0.395707 0.056 Uiso 1 1 calc R U . . .
H71B H 0.950489 0.737100 0.418319 0.056 Uiso 1 1 calc R U . . .
C25 C 0.37700(10) 0.81592(11) 0.19357(10) 0.0398(5) Uani 1 1 d . . . . .
H25A H 0.373171 0.817839 0.242710 0.048 Uiso 1 1 calc R U . . .
H25B H 0.425215 0.818183 0.186601 0.048 Uiso 1 1 calc R U . . .
C24 C 0.34103(11) 0.87787(12) 0.15975(11) 0.0465(5) Uani 1 1 d . . . . .
H24A H 0.359368 0.920455 0.181396 0.056 Uiso 1 1 calc R U . . .
H24B H 0.349403 0.879242 0.111594 0.056 Uiso 1 1 calc R U . . .
C35 C 0.64274(10) 0.80756(11) 0.12670(10) 0.0426(5) Uani 1 1 d . . . . .
H35A H 0.639889 0.848429 0.097080 0.051 Uiso 1 1 calc R U . . .
H35B H 0.666062 0.770305 0.104577 0.051 Uiso 1 1 calc R U . . .
C37 C 0.65264(10) 0.76905(13) 0.23991(11) 0.0473(5) Uani 1 1 d . . . . .
H37A H 0.681065 0.727544 0.239634 0.057 Uiso 1 1 calc R U . . .
H37B H 0.652396 0.785323 0.286959 0.057 Uiso 1 1 calc R U . . .
C9 C 0.51263(12) 0.87748(11) 0.31171(11) 0.0498(5) Uani 1 1 d . . . . .
H9A H 0.546121 0.909731 0.332268 0.075 Uiso 1 1 calc R U . . .
H9B H 0.472444 0.902733 0.293997 0.075 Uiso 1 1 calc R U . . .
H9C H 0.531178 0.852914 0.274814 0.075 Uiso 1 1 calc R U . . .
C23 C 0.26568(11) 0.87466(13) 0.16520(12) 0.0527(6) Uani 1 1 d . . . . .
H23A H 0.256955 0.879220 0.213076 0.063 Uiso 1 1 calc R U . . .
H23B H 0.243408 0.913377 0.139878 0.063 Uiso 1 1 calc R U . . .
C45 C 0.81916(12) 0.55259(11) 0.08987(12) 0.0521(6) Uani 1 1 d . . . . .
H45A H 0.778215 0.571756 0.066190 0.078 Uiso 1 1 calc R U . . .
H45B H 0.811770 0.504256 0.100419 0.078 Uiso 1 1 calc R U . . .
H45C H 0.856010 0.556244 0.061091 0.078 Uiso 1 1 calc R U . . .
C28 C 0.29800(11) 0.49116(13) 0.13955(12) 0.0522(6) Uani 1 1 d . . . . .
H28A H 0.333247 0.459440 0.159115 0.063 Uiso 1 1 calc R U . . .
H28B H 0.253894 0.471152 0.146993 0.063 Uiso 1 1 calc R U . . .
C22 C 0.23647(10) 0.80739(13) 0.13725(12) 0.0515(6) Uani 1 1 d . . . . .
H22A H 0.240207 0.805719 0.088080 0.062 Uiso 1 1 calc R U . . .
H22B H 0.188246 0.805448 0.144268 0.062 Uiso 1 1 calc R U . . .
C29 C 0.30319(12) 0.49802(12) 0.06415(12) 0.0542(6) Uani 1 1 d . . . . .
H29A H 0.301674 0.451833 0.043440 0.065 Uiso 1 1 calc R U . . .
H29B H 0.264210 0.524343 0.043518 0.065 Uiso 1 1 calc R U . . .
C46 C 0.77930(10) 0.58898(12) 0.20080(12) 0.0482(5) Uani 1 1 d . . . . .
H46A H 0.791185 0.615062 0.242284 0.072 Uiso 1 1 calc R U . . .
H46B H 0.771044 0.541022 0.212154 0.072 Uiso 1 1 calc R U . . .
H46C H 0.738728 0.608510 0.176728 0.072 Uiso 1 1 calc R U . . .
C36 C 0.67807(11) 0.82429(12) 0.19591(11) 0.0474(5) Uani 1 1 d . . . . .
H36A H 0.727411 0.821855 0.195665 0.057 Uiso 1 1 calc R U . . .
H36B H 0.665536 0.870462 0.211106 0.057 Uiso 1 1 calc R U . . .
C15 C 0.46476(11) 0.64889(18) 0.50387(10) 0.0663(8) Uani 1 1 d . . . . .
H15A H 0.452024 0.671729 0.544563 0.099 Uiso 1 1 calc R U . . .
H15B H 0.511928 0.658650 0.498465 0.099 Uiso 1 1 calc R U . . .
H15C H 0.458507 0.599283 0.508018 0.099 Uiso 1 1 calc R U . . .
C30 C 0.36688(13) 0.53355(12) 0.04931(11) 0.0545(6) Uani 1 1 d . . . . .
H30A H 0.366485 0.540299 0.000022 0.065 Uiso 1 1 calc R U . . .
H30B H 0.405731 0.504110 0.064354 0.065 Uiso 1 1 calc R U . . .
C73 C 0.81821(11) 0.79657(15) 0.35175(12) 0.0578(6) Uani 1 1 d . . . . .
H73A H 0.800191 0.843462 0.343892 0.069 Uiso 1 1 calc R U . . .
H73B H 0.780416 0.765337 0.358289 0.069 Uiso 1 1 calc R U . . .
C12 C 0.64202(13) 0.56272(13) 0.45433(12) 0.0561(6) Uani 1 1 d . . . . .
H12A H 0.680221 0.578652 0.484769 0.084 Uiso 1 1 calc R U . . .
H12B H 0.648433 0.514371 0.443194 0.084 Uiso 1 1 calc R U . . .
H12C H 0.600671 0.567767 0.476454 0.084 Uiso 1 1 calc R U . . .
C16 C 0.44848(13) 0.54423(13) 0.36998(18) 0.0338(7) Uani 0.752(6) 1 d . . P B 1
H16 H 0.480017 0.535871 0.411205 0.041 Uiso 0.752(6) 1 calc R U P B 1
C27 C 0.30582(11) 0.56055(13) 0.17576(12) 0.0516(6) Uani 1 1 d . . . . .
H27A H 0.305611 0.553598 0.224965 0.062 Uiso 1 1 calc R U . . .
H27B H 0.267515 0.590561 0.160350 0.062 Uiso 1 1 calc R U . . .
C14 C 0.34750(11) 0.6681(2) 0.45588(12) 0.0801(11) Uani 1 1 d . . . . .
H14A H 0.337832 0.619984 0.465324 0.120 Uiso 1 1 calc R U . . .
H14B H 0.318717 0.683310 0.416091 0.120 Uiso 1 1 calc R U . . .
H14C H 0.338785 0.696368 0.494765 0.120 Uiso 1 1 calc R U . . .
C8 C 0.46022(14) 0.86385(14) 0.42058(14) 0.0638(7) Uani 1 1 d . . . . .
H8A H 0.451573 0.831679 0.456523 0.096 Uiso 1 1 calc R U . . .
H8B H 0.417728 0.883681 0.401136 0.096 Uiso 1 1 calc R U . . .
H8C H 0.489862 0.900544 0.439257 0.096 Uiso 1 1 calc R U . . .
C11 C 0.69880(13) 0.59384(16) 0.35211(14) 0.0647(7) Uani 1 1 d . . . . .
H11A H 0.694748 0.620245 0.310052 0.097 Uiso 1 1 calc R U . . .
H11B H 0.702648 0.544953 0.341778 0.097 Uiso 1 1 calc R U . . .
H11C H 0.738847 0.608754 0.380505 0.097 Uiso 1 1 calc R U . . .
C33 C 0.59004(15) 0.59753(16) 0.10990(13) 0.0708(8) Uani 1 1 d . . . . .
H33A H 0.550606 0.612164 0.080433 0.106 Uiso 1 1 calc R U . . .
H33B H 0.608770 0.555891 0.091545 0.106 Uiso 1 1 calc R U . . .
H33C H 0.623853 0.633998 0.112482 0.106 Uiso 1 1 calc R U . . .
C18 C 0.38092(18) 0.51271(17) 0.3841(2) 0.0556(10) Uani 0.752(6) 1 d . . P B 1
H18A H 0.348081 0.519862 0.344951 0.083 Uiso 0.752(6) 1 calc R U P B 1
H18B H 0.364983 0.534728 0.423765 0.083 Uiso 0.752(6) 1 calc R U P B 1
H18C H 0.386610 0.463444 0.392465 0.083 Uiso 0.752(6) 1 calc R U P B 1
C17 C 0.47640(15) 0.50453(14) 0.31270(15) 0.0450(9) Uani 0.752(6) 1 d . . P B 1
H17A H 0.486611 0.457396 0.327360 0.068 Uiso 0.752(6) 1 calc R U P B 1
H17B H 0.517440 0.526841 0.300688 0.068 Uiso 0.752(6) 1 calc R U P B 1
H17C H 0.443051 0.503900 0.273329 0.068 Uiso 0.752(6) 1 calc R U P B 1
C72 C 0.86610(14) 0.7956(3) 0.41007(13) 0.1071(15) Uani 1 1 d . . . . .
H72A H 0.851681 0.762558 0.443537 0.129 Uiso 1 1 calc R U . . .
H72B H 0.868962 0.841606 0.431144 0.129 Uiso 1 1 calc R U . . .
C16A C 0.4393(4) 0.5442(4) 0.3361(6) 0.031(2) Uiso 0.248(6) 1 d . . P B 2
H16A H 0.445686 0.540817 0.287080 0.037 Uiso 0.248(6) 1 calc R U P B 2
C17A C 0.4928(6) 0.4997(6) 0.3723(6) 0.070(4) Uiso 0.248(6) 1 d . . P B 2
H17D H 0.496992 0.510692 0.420571 0.105 Uiso 0.248(6) 1 calc R U P B 2
H17E H 0.535697 0.508180 0.353993 0.105 Uiso 0.248(6) 1 calc R U P B 2
H17F H 0.480451 0.451356 0.365998 0.105 Uiso 0.248(6) 1 calc R U P B 2
C18A C 0.3719(7) 0.5103(8) 0.3446(9) 0.079(4) Uiso 0.248(6) 1 d . . P B 2
H18D H 0.353443 0.490783 0.301451 0.119 Uiso 0.248(6) 1 calc R U P B 2
H18E H 0.340769 0.544584 0.359541 0.119 Uiso 0.248(6) 1 calc R U P B 2
H18F H 0.378269 0.473716 0.378406 0.119 Uiso 0.248(6) 1 calc R U P B 2
Br69 Br 0.9069(3) 0.5649(4) 0.3509(3) 0.0336(19) Uiso 0.0456(13) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P001 C56 1.8469(16) . ?
P001 C63 1.8609(16) . ?
P001 C57 1.8648(17) . ?
P001 Mg00 2.7045(9) . ?
Si02 N009 1.7012(14) . ?
Si02 C50 1.9039(17) . ?
Si02 C53 1.9121(17) . ?
Si02 C56 1.9207(17) . ?
Si02 Mg00 3.1781(10) . ?
P003 C19 1.8447(17) . ?
P003 C20 1.8615(19) . ?
P003 C26 1.8621(19) . ?
P003 Mg1 2.6936(9) . ?
Si04 N00A 1.7029(14) . ?
Si04 C13 1.9032(19) . ?
Si04 C16 1.908(3) . ?
Si04 C19 1.9168(18) . ?
Si04 C16A 1.944(8) . ?
Si04 Mg1 3.2021(11) . ?
Mg00 N009 2.0456(14) . ?
Mg00 O2 2.0743(14) . ?
Mg00 C69 2.155(2) . ?
Mg00 Br69 2.419(6) . ?
Mg1 N00A 2.0418(15) . ?
Mg1 O1 2.0609(14) . ?
Mg1 C32 2.2087(18) . ?
O2 C71 1.457(2) . ?
O2 C74 1.459(2) . ?
O1 C34 1.462(2) . ?
O1 C37 1.464(2) . ?
N009 C38 1.419(2) . ?
N00A C1 1.422(2) . ?
C38 C43 1.424(2) . ?
C38 C39 1.430(2) . ?
C69 C70 1.528(3) . ?
C57 C62 1.540(2) . ?
C57 C58 1.542(2) . ?
C68 C67 1.533(2) . ?
C68 C63 1.546(2) . ?
C32 C33 1.444(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.426(2) . ?
C39 C40 1.398(2) . ?
C39 C44 1.520(3) . ?
C63 C64 1.539(2) . ?
C47 C43 1.524(2) . ?
C47 C48 1.533(2) . ?
C47 C49 1.538(2) . ?
C50 C52 1.539(2) . ?
C50 C51 1.541(2) . ?
C43 C42 1.398(2) . ?
C64 C65 1.540(2) . ?
C55 C53 1.542(2) . ?
C20 C21 1.536(2) . ?
C20 C25 1.537(3) . ?
C53 C54 1.542(2) . ?
C6 C5 1.400(3) . ?
C6 C10 1.519(3) . ?
C58 C59 1.529(3) . ?
C40 C41 1.383(3) . ?
C42 C41 1.386(3) . ?
C62 C61 1.528(3) . ?
C13 C15 1.523(3) . ?
C13 C14 1.526(3) . ?
C65 C66 1.531(3) . ?
C26 C31 1.532(3) . ?
C26 C27 1.538(3) . ?
C66 C67 1.532(2) . ?
C44 C46 1.536(3) . ?
C44 C45 1.539(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.524(3) . ?
C21 C22 1.531(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.536(3) . ?
C74 C73 1.489(3) . ?
C60 C59 1.522(3) . ?
C60 C61 1.530(3) . ?
C3 C4 1.382(3) . ?
C34 C35 1.507(3) . ?
C4 C5 1.380(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.543(3) . ?
C31 C30 1.538(3) . ?
C71 C72 1.464(3) . ?
C25 C24 1.529(3) . ?
C24 C23 1.525(3) . ?
C35 C36 1.523(3) . ?
C37 C36 1.508(3) . ?
C23 C22 1.520(4) . ?
C28 C29 1.521(3) . ?
C28 C27 1.534(3) . ?
C29 C30 1.506(4) . ?
C73 C72 1.434(4) . ?
C16 C17 1.529(4) . ?
C16 C18 1.537(4) . ?
C16A C17A 1.507(15) . ?
C16A C18A 1.527(17) . ?

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
C56 P001 C63 103.65(7) . . ?
C56 P001 C57 104.20(7) . . ?
C63 P001 C57 106.97(7) . . ?
C56 P001 Mg00 97.97(6) . . ?
C63 P001 Mg00 107.54(5) . . ?
C57 P001 Mg00 132.70(6) . . ?
N009 Si02 C50 114.66(7) . . ?
N009 Si02 C53 111.86(7) . . ?
C50 Si02 C53 111.65(7) . . ?
N009 Si02 C56 106.76(7) . . ?
C50 Si02 C56 105.91(8) . . ?
C53 Si02 C56 105.22(7) . . ?
N009 Si02 Mg00 35.44(5) . . ?
C50 Si02 Mg00 148.06(6) . . ?
C53 Si02 Mg00 95.20(5) . . ?
C56 Si02 Mg00 82.10(5) . . ?
C19 P003 C20 105.61(8) . . ?
C19 P003 C26 106.86(8) . . ?
C20 P003 C26 107.79(8) . . ?
C19 P003 Mg1 98.94(6) . . ?
C20 P003 Mg1 128.57(6) . . ?
C26 P003 Mg1 107.11(6) . . ?
N00A Si04 C13 112.25(8) . . ?
N00A Si04 C16 114.60(9) . . ?
C13 Si04 C16 104.54(12) . . ?
N00A Si04 C19 106.09(7) . . ?
C13 Si04 C19 106.46(8) . . ?
C16 Si04 C19 112.73(12) . . ?
N00A Si04 C16A 111.5(2) . . ?
C13 Si04 C16A 122.0(3) . . ?
C19 Si04 C16A 95.9(3) . . ?
N00A Si04 Mg1 34.53(5) . . ?
C13 Si04 Mg1 144.52(7) . . ?
C16 Si04 Mg1 103.48(9) . . ?
C19 Si04 Mg1 81.92(5) . . ?
C16A Si04 Mg1 90.3(3) . . ?
N009 Mg00 O2 112.58(6) . . ?
N009 Mg00 C69 129.64(8) . . ?
O2 Mg00 C69 100.84(9) . . ?
N009 Mg00 Br69 119.02(16) . . ?
O2 Mg00 Br69 114.27(16) . . ?
N009 Mg00 P001 88.18(5) . . ?
O2 Mg00 P001 109.95(4) . . ?
C69 Mg00 P001 115.06(6) . . ?
Br69 Mg00 P001 109.54(13) . . ?
N009 Mg00 Si02 28.83(4) . . ?
O2 Mg00 Si02 133.57(4) . . ?
C69 Mg00 Si02 124.01(8) . . ?
Br69 Mg00 Si02 110.54(16) . . ?
P001 Mg00 Si02 63.98(3) . . ?
N00A Mg1 O1 107.46(6) . . ?
N00A Mg1 C32 132.93(7) . . ?
O1 Mg1 C32 105.71(7) . . ?
N00A Mg1 P003 86.85(5) . . ?
O1 Mg1 P003 114.71(4) . . ?
C32 Mg1 P003 108.28(5) . . ?
N00A Mg1 Si04 28.21(4) . . ?
O1 Mg1 Si04 130.63(5) . . ?
C32 Mg1 Si04 121.92(6) . . ?
P003 Mg1 Si04 63.95(3) . . ?
C71 O2 C74 108.69(14) . . ?
C71 O2 Mg00 116.80(12) . . ?
C74 O2 Mg00 118.17(11) . . ?
C34 O1 C37 109.35(14) . . ?
C34 O1 Mg1 121.80(11) . . ?
C37 O1 Mg1 122.27(11) . . ?
C38 N009 Si02 132.74(11) . . ?
C38 N009 Mg00 111.28(10) . . ?
Si02 N009 Mg00 115.73(7) . . ?
C1 N00A Si04 125.69(11) . . ?
C1 N00A Mg1 117.05(10) . . ?
Si04 N00A Mg1 117.26(8) . . ?
P001 C56 Si02 113.01(8) . . ?
N009 C38 C43 121.91(14) . . ?
N009 C38 C39 120.29(14) . . ?
C43 C38 C39 117.64(14) . . ?
C70 C69 Mg00 118.05(15) . . ?
C62 C57 C58 109.40(14) . . ?
C62 C57 P001 110.13(11) . . ?
C58 C57 P001 112.09(12) . . ?
C67 C68 C63 110.46(14) . . ?
C33 C32 Mg1 119.06(16) . . ?
N00A C1 C2 121.46(15) . . ?
N00A C1 C6 120.27(16) . . ?
C2 C1 C6 118.17(15) . . ?
P003 C19 Si04 113.83(9) . . ?
C40 C39 C38 119.81(16) . . ?
C40 C39 C44 118.37(15) . . ?
C38 C39 C44 121.78(15) . . ?
C64 C63 C68 110.50(13) . . ?
C64 C63 P001 116.42(11) . . ?
C68 C63 P001 113.13(11) . . ?
C43 C47 C48 111.09(14) . . ?
C43 C47 C49 111.95(14) . . ?
C48 C47 C49 110.43(15) . . ?
C52 C50 C51 109.76(14) . . ?
C52 C50 Si02 112.69(12) . . ?
C51 C50 Si02 114.79(13) . . ?
C42 C43 C38 119.90(15) . . ?
C42 C43 C47 117.65(15) . . ?
C38 C43 C47 122.44(14) . . ?
C63 C64 C65 110.51(14) . . ?
C21 C20 C25 110.35(16) . . ?
C21 C20 P003 116.64(14) . . ?
C25 C20 P003 108.93(12) . . ?
C54 C53 C55 108.70(14) . . ?
C54 C53 Si02 114.40(12) . . ?
C55 C53 Si02 116.00(12) . . ?
C5 C6 C1 119.66(18) . . ?
C5 C6 C10 118.88(17) . . ?
C1 C6 C10 121.47(15) . . ?
C59 C58 C57 112.53(16) . . ?
C41 C40 C39 122.01(16) . . ?
C41 C42 C43 122.03(17) . . ?
C61 C62 C57 111.85(15) . . ?
C15 C13 C14 108.67(18) . . ?
C15 C13 Si04 114.90(15) . . ?
C14 C13 Si04 115.99(15) . . ?
C66 C65 C64 111.27(15) . . ?
C31 C26 C27 110.61(16) . . ?
C31 C26 P003 110.59(14) . . ?
C27 C26 P003 119.59(14) . . ?
C65 C66 C67 110.92(14) . . ?
C39 C44 C46 113.11(16) . . ?
C39 C44 C45 109.92(16) . . ?
C46 C44 C45 110.25(17) . . ?
C3 C2 C1 119.38(17) . . ?
C3 C2 C7 118.10(18) . . ?
C1 C2 C7 122.45(15) . . ?
C40 C41 C42 118.48(16) . . ?
C66 C67 C68 111.49(14) . . ?
C22 C21 C20 111.58(18) . . ?
C6 C10 C11 113.00(19) . . ?
C6 C10 C12 111.94(17) . . ?
C11 C10 C12 109.69(18) . . ?
O2 C74 C73 106.80(16) . . ?
C59 C60 C61 111.15(16) . . ?
C4 C3 C2 122.2(2) . . ?
O1 C34 C35 105.57(15) . . ?
C5 C4 C3 118.82(18) . . ?
C60 C59 C58 112.22(16) . . ?
C62 C61 C60 110.74(16) . . ?
C4 C5 C6 121.81(18) . . ?
C2 C7 C8 113.01(18) . . ?
C2 C7 C9 110.70(17) . . ?
C8 C7 C9 109.27(19) . . ?
C26 C31 C30 110.65(18) . . ?
O2 C71 C72 106.66(18) . . ?
C24 C25 C20 112.40(16) . . ?
C23 C24 C25 111.33(19) . . ?
C34 C35 C36 102.65(16) . . ?
O1 C37 C36 105.06(16) . . ?
C22 C23 C24 110.97(18) . . ?
C29 C28 C27 111.9(2) . . ?
C23 C22 C21 112.40(18) . . ?
C30 C29 C28 111.97(18) . . ?
C37 C36 C35 102.68(17) . . ?
C29 C30 C31 111.72(19) . . ?
C72 C73 C74 107.46(18) . . ?
C17 C16 C18 109.0(2) . . ?
C17 C16 Si04 115.3(2) . . ?
C18 C16 Si04 112.6(2) . . ?
C28 C27 C26 110.50(18) . . ?
C73 C72 C71 109.5(2) . . ?
C17A C16A C18A 107.0(9) . . ?
C17A C16A Si04 115.9(8) . . ?
C18A C16A Si04 114.7(8) . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.045


