#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:30:06 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/05/1550553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550553
loop_
_publ_author_name
'Jones, Cameron'
'Dange, Deepak'
'Gair, Andrew'
'Jones, Dafydd'
'Juckel, Martin'
'Aldridge, Simon'
_publ_section_title
;
 Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I)
 Compounds: Multipurpose Reagents for Organometallic Synthesis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00200F
_journal_year                    2019
_chemical_formula_sum            'C74 H98 Ge Mg N3 Si'
_chemical_formula_weight         1154.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                99.680(6)
_cell_angle_beta                 97.495(6)
_cell_angle_gamma                95.233(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0530(7)
_cell_length_b                   12.9063(9)
_cell_length_c                   23.4106(16)
_cell_measurement_reflns_used    12072
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.30
_cell_volume                     3242.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37790
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0799P)²+4.2759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8732
_reflns_number_total             12072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00200f2.cif
_cod_data_source_block           Cj1324
_cod_database_code               1550553
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ge1 Ge 0.49288(4) 0.60176(3) 0.72301(2) 0.02079(15) Uani 1 1 d . .
Si1 Si 0.39613(10) 0.37588(9) 0.75731(5) 0.0196(3) Uani 1 1 d . .
Mg1 Mg 0.70425(13) 0.68942(11) 0.69578(6) 0.0223(3) Uani 1 1 d . .
N1 N 0.6940(3) 0.7059(3) 0.60962(15) 0.0236(8) Uani 1 1 d . .
C1 C 0.7294(4) 0.6348(3) 0.56224(18) 0.0257(10) Uani 1 1 d . .
H1 H 0.401(4) 0.555(3) 0.676(2) 0.034(13) Uiso 1 1 d . .
N2 N 0.7522(3) 0.8488(3) 0.72474(15) 0.0224(8) Uani 1 1 d . .
C2 C 0.8264(4) 0.6675(4) 0.53362(19) 0.0279(10) Uani 1 1 d . .
N3 N 0.4936(3) 0.4946(3) 0.77002(14) 0.0181(7) Uani 1 1 d . .
C3 C 0.8611(4) 0.5950(4) 0.4898(2) 0.0332(11) Uani 1 1 d . .
H3 H 0.926130 0.617406 0.470295 0.040 Uiso 1 1 calc R U
C4 C 0.8062(4) 0.4922(4) 0.47305(19) 0.0287(10) Uani 1 1 d . .
C5 C 0.7127(4) 0.4616(4) 0.5030(2) 0.0308(10) Uani 1 1 d . .
H5 H 0.674288 0.390738 0.493060 0.037 Uiso 1 1 calc R U
C6 C 0.6731(4) 0.5308(3) 0.54698(19) 0.0260(10) Uani 1 1 d . .
C7 C 0.5691(4) 0.4940(4) 0.5768(2) 0.0305(10) Uani 1 1 d . .
H7A H 0.600222 0.491485 0.617650 0.046 Uiso 1 1 calc R U
H7B H 0.532296 0.423288 0.556536 0.046 Uiso 1 1 calc R U
H7C H 0.506766 0.543345 0.575721 0.046 Uiso 1 1 calc R U
C8 C 0.8923(5) 0.7769(4) 0.5499(2) 0.0398(12) Uani 1 1 d . .
H8A H 0.977771 0.775405 0.543020 0.060 Uiso 1 1 calc R U
H8B H 0.890525 0.804119 0.591437 0.060 Uiso 1 1 calc R U
H8C H 0.851938 0.822843 0.525984 0.060 Uiso 1 1 calc R U
C9 C 0.8425(5) 0.4155(4) 0.4239(2) 0.0412(12) Uani 1 1 d . .
H9A H 0.800357 0.426781 0.386338 0.062 Uiso 1 1 calc R U
H9B H 0.819047 0.342877 0.428955 0.062 Uiso 1 1 calc R U
H9C H 0.931519 0.427033 0.424527 0.062 Uiso 1 1 calc R U
C10 C 0.6353(4) 0.7870(3) 0.59754(19) 0.0252(10) Uani 1 1 d . .
C11 C 0.5796(5) 0.7867(4) 0.5344(2) 0.0345(11) Uani 1 1 d . .
H11A H 0.643251 0.812737 0.513201 0.052 Uiso 1 1 calc R U
H11B H 0.513798 0.832753 0.534103 0.052 Uiso 1 1 calc R U
H11C H 0.545761 0.714452 0.515457 0.052 Uiso 1 1 calc R U
C12 C 0.6226(4) 0.8747(3) 0.63874(19) 0.0255(10) Uani 1 1 d . .
H12 H 0.561560 0.917038 0.626756 0.031 Uiso 1 1 calc R U
C13 C 0.6871(4) 0.9099(3) 0.69567(19) 0.0241(9) Uani 1 1 d . .
C14 C 0.6817(4) 1.0224(3) 0.7234(2) 0.0309(11) Uani 1 1 d . .
H14A H 0.663999 1.025113 0.763535 0.046 Uiso 1 1 calc R U
H14B H 0.616717 1.051730 0.700643 0.046 Uiso 1 1 calc R U
H14C H 0.760817 1.063976 0.724166 0.046 Uiso 1 1 calc R U
C15 C 0.8384(4) 0.8975(3) 0.77616(19) 0.0230(9) Uani 1 1 d . .
C16 C 0.9530(4) 0.9457(3) 0.7692(2) 0.0280(10) Uani 1 1 d . .
C17 C 1.0396(4) 0.9807(3) 0.8187(2) 0.0314(11) Uani 1 1 d . .
H17 H 1.116778 1.014902 0.814385 0.038 Uiso 1 1 calc R U
C18 C 1.0189(4) 0.9680(3) 0.8739(2) 0.0321(11) Uani 1 1 d . .
C19 C 0.9038(4) 0.9219(3) 0.8798(2) 0.0275(10) Uani 1 1 d . .
H19 H 0.886927 0.913884 0.917689 0.033 Uiso 1 1 calc R U
C20 C 0.8128(4) 0.8872(3) 0.83183(18) 0.0223(9) Uani 1 1 d . .
C21 C 0.6899(4) 0.8374(3) 0.83988(19) 0.0259(10) Uani 1 1 d . .
H21A H 0.679516 0.762128 0.822164 0.039 Uiso 1 1 calc R U
H21B H 0.625049 0.872573 0.820922 0.039 Uiso 1 1 calc R U
H21C H 0.684551 0.844901 0.881805 0.039 Uiso 1 1 calc R U
C22 C 0.9844(5) 0.9579(4) 0.7101(2) 0.0389(12) Uani 1 1 d . .
H22A H 1.070235 0.988534 0.714167 0.058 Uiso 1 1 calc R U
H22B H 0.930678 1.004767 0.693143 0.058 Uiso 1 1 calc R U
H22C H 0.972833 0.888470 0.684367 0.058 Uiso 1 1 calc R U
C23 C 1.1165(5) 1.0034(4) 0.9269(2) 0.0449(13) Uani 1 1 d . .
H23A H 1.147679 0.941230 0.939951 0.067 Uiso 1 1 calc R U
H23B H 1.081072 1.044066 0.958578 0.067 Uiso 1 1 calc R U
H23C H 1.184177 1.047838 0.916673 0.067 Uiso 1 1 calc R U
C24 C 0.5625(4) 0.5392(3) 0.82661(17) 0.0179(8) Uani 1 1 d . .
C25 C 0.5107(4) 0.6080(3) 0.86738(17) 0.0188(9) Uani 1 1 d . .
C26 C 0.5804(4) 0.6603(3) 0.91969(17) 0.0204(9) Uani 1 1 d . .
H26 H 0.544675 0.709496 0.945484 0.024 Uiso 1 1 calc R U
C27 C 0.7010(4) 0.6422(3) 0.93498(18) 0.0219(9) Uani 1 1 d . .
C28 C 0.7510(4) 0.5718(3) 0.89549(18) 0.0206(9) Uani 1 1 d . .
H28 H 0.832909 0.557123 0.905825 0.025 Uiso 1 1 calc R U
C29 C 0.6864(4) 0.5219(3) 0.84158(18) 0.0196(9) Uani 1 1 d . .
C30 C 0.3788(4) 0.6320(3) 0.85171(18) 0.0218(9) Uani 1 1 d . .
H30 H 0.339047 0.571228 0.820589 0.026 Uiso 1 1 calc R U
C31 C 0.2987(4) 0.6361(3) 0.90022(19) 0.0225(9) Uani 1 1 d . .
C32 C 0.1851(4) 0.6743(3) 0.8921(2) 0.0281(10) Uani 1 1 d . .
H32 H 0.160000 0.699122 0.856969 0.034 Uiso 1 1 calc R U
C33 C 0.1080(4) 0.6770(4) 0.9344(2) 0.0366(12) Uani 1 1 d . .
H33 H 0.031732 0.704824 0.928076 0.044 Uiso 1 1 calc R U
C34 C 0.1401(4) 0.6403(4) 0.9851(2) 0.0364(12) Uani 1 1 d . .
H34 H 0.087414 0.642848 1.014118 0.044 Uiso 1 1 calc R U
C35 C 0.2508(5) 0.5993(4) 0.9930(2) 0.0348(11) Uani 1 1 d . .
H35 H 0.273930 0.572291 1.027685 0.042 Uiso 1 1 calc R U
C36 C 0.3281(4) 0.5971(3) 0.95143(19) 0.0262(10) Uani 1 1 d . .
H36 H 0.403659 0.568216 0.957925 0.031 Uiso 1 1 calc R U
C37 C 0.3824(4) 0.7287(3) 0.82155(18) 0.0215(9) Uani 1 1 d . .
C38 C 0.3604(4) 0.8278(3) 0.8504(2) 0.0244(9) Uani 1 1 d . .
H38 H 0.346166 0.836237 0.889947 0.029 Uiso 1 1 calc R U
C39 C 0.3590(4) 0.9132(3) 0.8221(2) 0.0284(10) Uani 1 1 d . .
H39 H 0.345129 0.980246 0.842380 0.034 Uiso 1 1 calc R U
C40 C 0.3776(4) 0.9012(3) 0.7648(2) 0.0277(10) Uani 1 1 d . .
H40 H 0.370533 0.958415 0.744347 0.033 Uiso 1 1 calc R U
C41 C 0.4066(4) 0.8055(3) 0.7369(2) 0.0250(10) Uani 1 1 d . .
H41 H 0.423094 0.798746 0.697689 0.030 Uiso 1 1 calc R U
C42 C 0.4121(4) 0.7185(3) 0.76507(19) 0.0219(9) Uani 1 1 d . .
C43 C 0.7492(4) 0.4540(3) 0.79701(18) 0.0202(9) Uani 1 1 d . .
H43 H 0.682852 0.403859 0.770567 0.024 Uiso 1 1 calc R U
C44 C 0.8392(4) 0.3862(3) 0.82404(18) 0.0202(9) Uani 1 1 d . .
C45 C 0.9575(4) 0.4288(3) 0.85093(19) 0.0249(10) Uani 1 1 d . .
H45 H 0.983796 0.501235 0.851568 0.030 Uiso 1 1 calc R U
C46 C 1.0372(4) 0.3675(3) 0.87671(19) 0.0259(10) Uani 1 1 d . .
H46 H 1.116437 0.398338 0.896077 0.031 Uiso 1 1 calc R U
C47 C 1.0015(4) 0.2622(3) 0.87416(19) 0.0261(10) Uani 1 1 d . .
H47 H 1.056298 0.219884 0.891587 0.031 Uiso 1 1 calc R U
C48 C 0.8861(4) 0.2171(3) 0.8464(2) 0.0279(10) Uani 1 1 d . .
H48 H 0.861989 0.143864 0.844237 0.033 Uiso 1 1 calc R U
C49 C 0.8055(4) 0.2795(3) 0.82170(19) 0.0241(9) Uani 1 1 d . .
H49 H 0.726001 0.248439 0.802900 0.029 Uiso 1 1 calc R U
C50 C 0.8124(4) 0.5183(3) 0.75835(19) 0.0225(9) Uani 1 1 d . .
C51 C 0.8726(4) 0.6187(3) 0.7794(2) 0.0268(10) Uani 1 1 d . .
H51 H 0.870082 0.651704 0.818613 0.032 Uiso 1 1 calc R U
C52 C 0.9374(4) 0.6724(4) 0.7435(2) 0.0328(11) Uani 1 1 d . .
H52 H 0.980240 0.740740 0.758674 0.039 Uiso 1 1 calc R U
C53 C 0.9391(4) 0.6259(4) 0.6858(2) 0.0338(11) Uani 1 1 d . .
H53 H 0.981154 0.662961 0.661128 0.041 Uiso 1 1 calc R U
C54 C 0.8798(4) 0.5260(4) 0.6645(2) 0.0348(11) Uani 1 1 d . .
H54 H 0.880490 0.493881 0.624911 0.042 Uiso 1 1 calc R U
C55 C 0.8192(4) 0.4723(4) 0.7008(2) 0.0299(10) Uani 1 1 d . .
H55 H 0.781093 0.402192 0.686053 0.036 Uiso 1 1 calc R U
C56 C 0.7754(4) 0.6981(4) 0.99197(19) 0.0298(10) Uani 1 1 d . .
H56A H 0.727824 0.749682 1.011896 0.045 Uiso 1 1 calc R U
H56B H 0.851519 0.734822 0.984271 0.045 Uiso 1 1 calc R U
H56C H 0.795341 0.646335 1.016900 0.045 Uiso 1 1 calc R U
C57 C 0.2288(4) 0.3909(3) 0.76418(19) 0.0239(9) Uani 1 1 d . .
H57 H 0.226583 0.417088 0.806692 0.029 Uiso 1 1 calc R U
C58 C 0.1669(4) 0.4692(4) 0.7313(2) 0.0290(10) Uani 1 1 d . .
H58A H 0.158904 0.443153 0.689002 0.043 Uiso 1 1 calc R U
H58B H 0.216895 0.538215 0.741283 0.043 Uiso 1 1 calc R U
H58C H 0.085272 0.476333 0.742460 0.043 Uiso 1 1 calc R U
C59 C 0.1491(4) 0.2824(4) 0.7483(2) 0.0321(11) Uani 1 1 d . .
H59A H 0.063354 0.292380 0.751835 0.048 Uiso 1 1 calc R U
H59B H 0.178605 0.236256 0.774971 0.048 Uiso 1 1 calc R U
H59C H 0.154700 0.249906 0.707880 0.048 Uiso 1 1 calc R U
C60 C 0.4559(4) 0.3002(3) 0.81663(18) 0.0227(9) Uani 1 1 d . .
H60 H 0.546575 0.321886 0.825507 0.027 Uiso 1 1 calc R U
C61 C 0.4403(4) 0.1796(3) 0.7985(2) 0.0311(11) Uani 1 1 d . .
H61A H 0.479673 0.148302 0.830424 0.047 Uiso 1 1 calc R U
H61B H 0.478586 0.159894 0.763370 0.047 Uiso 1 1 calc R U
H61C H 0.352598 0.153482 0.790093 0.047 Uiso 1 1 calc R U
C62 C 0.4067(4) 0.3309(4) 0.87434(19) 0.0307(10) Uani 1 1 d . .
H62A H 0.319670 0.303434 0.869568 0.046 Uiso 1 1 calc R U
H62B H 0.415785 0.408202 0.885564 0.046 Uiso 1 1 calc R U
H62C H 0.453082 0.300886 0.904952 0.046 Uiso 1 1 calc R U
C63 C 0.4007(4) 0.2903(3) 0.68322(18) 0.0236(9) Uani 1 1 d . .
H63 H 0.363161 0.218427 0.686466 0.028 Uiso 1 1 calc R U
C64 C 0.3247(4) 0.3172(4) 0.62906(19) 0.0315(11) Uani 1 1 d . .
H64A H 0.355450 0.387837 0.623418 0.047 Uiso 1 1 calc R U
H64B H 0.238344 0.315888 0.634744 0.047 Uiso 1 1 calc R U
H64C H 0.331855 0.264931 0.594434 0.047 Uiso 1 1 calc R U
C65 C 0.5292(4) 0.2747(4) 0.6708(2) 0.0309(10) Uani 1 1 d . .
H65A H 0.525205 0.217734 0.636877 0.046 Uiso 1 1 calc R U
H65B H 0.576959 0.255735 0.705031 0.046 Uiso 1 1 calc R U
H65C H 0.568762 0.340364 0.662350 0.046 Uiso 1 1 calc R U
C66 C 0.6694(5) 0.1210(4) 0.9260(2) 0.0427(13) Uani 1 1 d . .
H66A H 0.747992 0.113487 0.948788 0.064 Uiso 1 1 calc R U
H66B H 0.673676 0.190569 0.914334 0.064 Uiso 1 1 calc R U
H66C H 0.652517 0.065513 0.890862 0.064 Uiso 1 1 calc R U
C67 C 0.5677(5) 0.1108(4) 0.9629(2) 0.0345(11) Uani 1 1 d . .
H67A H 0.584962 0.167953 0.997818 0.041 Uiso 1 1 calc R U
H67B H 0.489337 0.121050 0.939907 0.041 Uiso 1 1 calc R U
C68 C 0.5526(4) 0.0067(4) 0.9826(2) 0.0291(10) Uani 1 1 d . .
H68A H 0.629872 -0.001961 1.006997 0.035 Uiso 1 1 calc R U
H68B H 0.539315 -0.050464 0.947693 0.035 Uiso 1 1 calc R U
C69 C 0.7385(13) 1.0124(9) 0.3859(5) 0.149(5) Uani 1 1 d . U
H69A H 0.742770 1.085009 0.378504 0.224 Uiso 1 1 calc R U
H69B H 0.676697 0.966851 0.356208 0.224 Uiso 1 1 calc R U
H69C H 0.818778 0.986513 0.384101 0.224 Uiso 1 1 calc R U
C70 C 0.7046(11) 1.0104(8) 0.4436(6) 0.138(4) Uani 1 1 d . .
H70A H 0.722038 0.942109 0.454841 0.166 Uiso 1 1 calc R U
H70B H 0.614914 1.013410 0.441178 0.166 Uiso 1 1 calc R U
C71 C 0.7700(10) 1.0998(8) 0.4918(4) 0.108(3) Uani 1 1 d . .
H71A H 0.859578 1.098343 0.492690 0.129 Uiso 1 1 calc R U
H71B H 0.749912 1.167699 0.480841 0.129 Uiso 1 1 calc R U
C72 C 0.7428(12) 1.0993(9) 0.5504(5) 0.136(4) Uani 1 1 d . .
H72A H 0.770379 1.034334 0.562599 0.163 Uiso 1 1 calc R U
H72B H 0.652396 1.093041 0.548548 0.163 Uiso 1 1 calc R U
C73 C 0.7944(10) 1.1879(10) 0.5964(6) 0.141(4) Uani 1 1 d D U
H73A H 0.752288 1.249705 0.588654 0.169 Uiso 1 1 calc R U
H73B H 0.772362 1.171046 0.633699 0.169 Uiso 1 1 calc R U
C74 C 0.9235(10) 1.2204(11) 0.6055(5) 0.151(5) Uani 1 1 d D .
H74A H 0.968011 1.158073 0.605382 0.226 Uiso 1 1 calc R U
H74B H 0.946582 1.268308 0.643338 0.226 Uiso 1 1 calc R U
H74C H 0.944444 1.257006 0.574073 0.226 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ge1 C42 105.88(16) . .
N3 Ge1 Mg1 120.91(10) . .
C42 Ge1 Mg1 107.61(12) . .
N3 Ge1 H1 100.6(18) . .
C42 Ge1 H1 103(2) . .
Mg1 Ge1 H1 117.2(19) . .
N3 Si1 C57 115.09(17) . .
N3 Si1 C63 113.15(18) . .
C57 Si1 C63 107.81(19) . .
N3 Si1 C60 105.56(17) . .
C57 Si1 C60 107.01(19) . .
C63 Si1 C60 107.80(19) . .
N2 Mg1 N1 92.14(15) . .
N2 Mg1 Ge1 117.62(12) . .
N1 Mg1 Ge1 113.82(11) . .
N2 Mg1 C52 84.51(15) . .
N1 Mg1 C52 111.73(15) . .
Ge1 Mg1 C52 127.65(11) . .
N2 Mg1 C53 99.52(15) . .
N1 Mg1 C53 86.51(15) . .
Ge1 Mg1 C53 135.55(11) . .
C52 Mg1 C53 28.91(15) . .
N2 Mg1 C51 97.29(14) . .
N1 Mg1 C51 136.84(15) . .
Ge1 Mg1 C51 98.67(10) . .
C52 Mg1 C51 29.07(13) . .
C53 Mg1 C51 50.43(13) . .
N2 Mg1 C10 74.28(13) . .
N1 Mg1 C10 25.37(14) . .
Ge1 Mg1 C10 106.04(10) . .
C52 Mg1 C10 126.02(14) . .
C53 Mg1 C10 106.93(14) . .
C51 Mg1 C10 155.06(14) . .
N2 Mg1 C13 24.86(13) . .
N1 Mg1 C13 74.46(14) . .
Ge1 Mg1 C13 108.67(10) . .
C52 Mg1 C13 107.14(14) . .
C53 Mg1 C13 114.92(14) . .
C51 Mg1 C13 122.14(13) . .
C10 Mg1 C13 52.41(13) . .
C10 N1 C1 118.8(4) . .
C10 N1 Mg1 113.3(3) . .
C1 N1 Mg1 127.6(3) . .
C6 C1 C2 119.6(4) . .
C6 C1 N1 120.1(4) . .
C2 C1 N1 120.2(4) . .
C13 N2 C15 118.9(3) . .
C13 N2 Mg1 114.6(3) . .
C15 N2 Mg1 126.2(3) . .
C3 C2 C1 118.3(4) . .
C3 C2 C8 120.1(4) . .
C1 C2 C8 121.5(4) . .
C24 N3 Si1 122.4(3) . .
C24 N3 Ge1 108.2(2) . .
Si1 N3 Ge1 127.22(18) . .
C4 C3 C2 123.5(4) . .
C4 C3 H3 118.2 . .
C2 C3 H3 118.2 . .
C3 C4 C5 116.8(4) . .
C3 C4 C9 122.7(4) . .
C5 C4 C9 120.5(4) . .
C4 C5 C6 122.4(4) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 119.3(4) . .
C5 C6 C7 120.0(4) . .
C1 C6 C7 120.6(4) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 C12 124.4(4) . .
N1 C10 C11 119.0(4) . .
C12 C10 C11 116.6(4) . .
N1 C10 Mg1 41.4(2) . .
C12 C10 Mg1 85.6(3) . .
C11 C10 Mg1 154.1(3) . .
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 C13 129.4(4) . .
C10 C12 H12 115.3 . .
C13 C12 H12 115.3 . .
N2 C13 C12 123.1(4) . .
N2 C13 C14 119.6(4) . .
C12 C13 C14 117.3(4) . .
N2 C13 Mg1 40.55(19) . .
C12 C13 Mg1 84.7(2) . .
C14 C13 Mg1 154.8(3) . .
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 . .
C20 C15 C16 120.2(4) . .
C20 C15 N2 120.3(4) . .
C16 C15 N2 119.2(4) . .
C17 C16 C15 118.2(4) . .
C17 C16 C22 119.9(4) . .
C15 C16 C22 121.9(4) . .
C18 C17 C16 123.0(4) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C17 C18 C19 117.7(4) . .
C17 C18 C23 121.9(4) . .
C19 C18 C23 120.3(5) . .
C18 C19 C20 121.7(4) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 119.1(4) . .
C19 C20 C21 120.2(4) . .
C15 C20 C21 120.7(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C16 C22 H22A 109.5 . .
C16 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C16 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C29 117.9(4) . .
C25 C24 N3 120.3(4) . .
C29 C24 N3 121.6(4) . .
C26 C25 C24 120.9(4) . .
C26 C25 C30 119.6(4) . .
C24 C25 C30 119.3(4) . .
C27 C26 C25 121.3(4) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 117.7(4) . .
C26 C27 C56 121.0(4) . .
C28 C27 C56 121.3(4) . .
C29 C28 C27 122.7(4) . .
C29 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
C28 C29 C24 119.4(4) . .
C28 C29 C43 120.9(4) . .
C24 C29 C43 119.7(4) . .
C31 C30 C25 116.5(3) . .
C31 C30 C37 115.0(3) . .
C25 C30 C37 108.3(3) . .
C31 C30 H30 105.3 . .
C25 C30 H30 105.3 . .
C37 C30 H30 105.3 . .
C36 C31 C32 116.7(4) . .
C36 C31 C30 123.9(4) . .
C32 C31 C30 119.3(4) . .
C33 C32 C31 121.3(4) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C32 121.0(5) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 118.5(4) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
C36 C35 C34 120.8(5) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C31 121.7(4) . .
C35 C36 H36 119.1 . .
C31 C36 H36 119.1 . .
C42 C37 C38 119.3(4) . .
C42 C37 C30 119.3(4) . .
C38 C37 C30 121.4(4) . .
C39 C38 C37 120.9(4) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C40 C39 C38 119.8(4) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C39 C40 C41 119.8(4) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C42 121.3(4) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C37 C42 C41 118.4(4) . .
C37 C42 Ge1 127.3(3) . .
C41 C42 Ge1 113.3(3) . .
C50 C43 C29 112.6(3) . .
C50 C43 C44 109.8(3) . .
C29 C43 C44 114.0(3) . .
C50 C43 H43 106.6 . .
C29 C43 H43 106.6 . .
C44 C43 H43 106.6 . .
C49 C44 C45 118.0(4) . .
C49 C44 C43 120.4(4) . .
C45 C44 C43 121.6(4) . .
C46 C45 C44 121.2(4) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C47 C46 C45 119.7(4) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C48 120.4(4) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C49 119.7(4) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C44 C49 C48 121.0(4) . .
C44 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C51 C50 C55 118.0(4) . .
C51 C50 C43 122.4(4) . .
C55 C50 C43 119.4(4) . .
C50 C51 C52 120.7(4) . .
C50 C51 Mg1 86.9(3) . .
C52 C51 Mg1 70.4(2) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
Mg1 C51 H51 113.3 . .
C53 C52 C51 120.0(4) . .
C53 C52 Mg1 79.7(3) . .
C51 C52 Mg1 80.6(3) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
Mg1 C52 H52 110.0 . .
C54 C53 C52 119.9(4) . .
C54 C53 Mg1 86.4(3) . .
C52 C53 Mg1 71.4(3) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
Mg1 C53 H53 112.4 . .
C53 C54 C55 119.7(5) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C50 121.7(4) . .
C54 C55 H55 119.1 . .
C50 C55 H55 119.1 . .
C27 C56 H56A 109.5 . .
C27 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C27 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C59 109.0(4) . .
C58 C57 Si1 117.6(3) . .
C59 C57 Si1 111.1(3) . .
C58 C57 H57 106.1 . .
C59 C57 H57 106.1 . .
Si1 C57 H57 106.1 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C62 C60 C61 109.6(4) . .
C62 C60 Si1 113.6(3) . .
C61 C60 Si1 115.4(3) . .
C62 C60 H60 105.8 . .
C61 C60 H60 105.8 . .
Si1 C60 H60 105.8 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C65 C63 C64 109.6(4) . .
C65 C63 Si1 113.7(3) . .
C64 C63 Si1 118.0(3) . .
C65 C63 H63 104.7 . .
C64 C63 H63 104.7 . .
Si1 C63 H63 104.7 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C67 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C66 113.9(4) . .
C68 C67 H67A 108.8 . .
C66 C67 H67A 108.8 . .
C68 C67 H67B 108.8 . .
C66 C67 H67B 108.8 . .
H67A C67 H67B 107.7 . .
C67 C68 C68 114.6(5) . 2_657
C67 C68 H68A 108.6 . .
C68 C68 H68A 108.6 2_657 .
C67 C68 H68B 108.6 . .
C68 C68 H68B 108.6 2_657 .
H68A C68 H68B 107.6 . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C69 C70 C71 115.1(9) . .
C69 C70 H70A 108.5 . .
C71 C70 H70A 108.5 . .
C69 C70 H70B 108.5 . .
C71 C70 H70B 108.5 . .
H70A C70 H70B 107.5 . .
C72 C71 C70 117.2(10) . .
C72 C71 H71A 108.0 . .
C70 C71 H71A 108.0 . .
C72 C71 H71B 108.0 . .
C70 C71 H71B 108.0 . .
H71A C71 H71B 107.2 . .
C71 C72 C73 118.8(10) . .
C71 C72 H72A 107.6 . .
C73 C72 H72A 107.6 . .
C71 C72 H72B 107.6 . .
C73 C72 H72B 107.6 . .
H72A C72 H72B 107.1 . .
C74 C73 C72 119.5(11) . .
C74 C73 H73A 107.4 . .
C72 C73 H73A 107.4 . .
C74 C73 H73B 107.4 . .
C72 C73 H73B 107.4 . .
H73A C73 H73B 107.0 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 N3 1.907(3) .
Ge1 C42 2.004(4) .
Ge1 Mg1 2.7006(15) .
Ge1 H1 1.40(4) .
Si1 N3 1.749(3) .
Si1 C57 1.901(4) .
Si1 C63 1.903(4) .
Si1 C60 1.911(4) .
Mg1 N2 2.051(4) .
Mg1 N1 2.053(4) .
Mg1 C52 2.715(5) .
Mg1 C53 2.819(5) .
Mg1 C51 2.844(4) .
Mg1 C10 2.854(4) .
Mg1 C13 2.869(4) .
N1 C10 1.331(5) .
N1 C1 1.436(6) .
C1 C6 1.394(6) .
C1 C2 1.406(6) .
N2 C13 1.327(5) .
N2 C15 1.445(5) .
C2 C3 1.385(7) .
C2 C8 1.493(6) .
N3 C24 1.438(5) .
C3 C4 1.378(7) .
C3 H3 0.9500 .
C4 C5 1.387(7) .
C4 C9 1.507(6) .
C5 C6 1.389(6) .
C5 H5 0.9500 .
C6 C7 1.502(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.389(6) .
C10 C11 1.524(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.407(6) .
C12 H12 0.9500 .
C13 C14 1.497(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.394(6) .
C15 C16 1.402(6) .
C16 C17 1.386(6) .
C16 C22 1.499(7) .
C17 C18 1.373(7) .
C17 H17 0.9500 .
C18 C19 1.388(7) .
C18 C23 1.512(7) .
C19 C20 1.389(6) .
C19 H19 0.9500 .
C20 C21 1.498(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.406(6) .
C24 C29 1.416(6) .
C25 C26 1.389(6) .
C25 C30 1.528(6) .
C26 C27 1.386(6) .
C26 H26 0.9500 .
C27 C28 1.389(6) .
C27 C56 1.503(6) .
C28 C29 1.387(6) .
C28 H28 0.9500 .
C29 C43 1.528(6) .
C30 C31 1.526(6) .
C30 C37 1.535(6) .
C30 H30 1.0000 .
C31 C36 1.388(6) .
C31 C32 1.392(6) .
C32 C33 1.386(7) .
C32 H32 0.9500 .
C33 C34 1.366(7) .
C33 H33 0.9500 .
C34 C35 1.379(7) .
C34 H34 0.9500 .
C35 C36 1.375(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.392(6) .
C37 C38 1.399(6) .
C38 C39 1.377(6) .
C38 H38 0.9500 .
C39 C40 1.368(7) .
C39 H39 0.9500 .
C40 C41 1.383(6) .
C40 H40 0.9500 .
C41 C42 1.396(6) .
C41 H41 0.9500 .
C43 C50 1.520(6) .
C43 C44 1.528(6) .
C43 H43 1.0000 .
C44 C49 1.383(6) .
C44 C45 1.395(6) .
C45 C46 1.384(6) .
C45 H45 0.9500 .
C46 C47 1.370(6) .
C46 H46 0.9500 .
C47 C48 1.381(6) .
C47 H47 0.9500 .
C48 C49 1.389(6) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.381(6) .
C50 C55 1.393(6) .
C51 C52 1.401(6) .
C51 H51 0.9500 .
C52 C53 1.385(7) .
C52 H52 0.9500 .
C53 C54 1.372(7) .
C53 H53 0.9500 .
C54 C55 1.384(7) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.527(6) .
C57 C59 1.546(6) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C62 1.526(6) .
C60 C61 1.530(6) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.511(6) .
C63 C64 1.535(6) .
C63 H63 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.515(7) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.495(6) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C68 1.517(9) 2_657
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.451(15) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.525(14) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.443(13) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.448(14) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.428(8) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
