#------------------------------------------------------------------------------
#$Date: 2023-07-13 02:04:58 +0300 (Thu, 13 Jul 2023) $
#$Revision: 285189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713453.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_7713453
loop_
_publ_author_name
'Li, Yafei'
'Chen, Pengfei'
'Zhu, Qin'
'Zhu, Congqing'
_publ_section_title
;
 Magnesium Complexes Supported by Dianionic Double Layer
 Nitrogen-Phosphorus Ligand: Synthesis and Reactivity Study
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01657A
_journal_year                    2023
_chemical_formula_moiety         '2(C21 H47 Cl Li Mg N3 O P2), C5 H12'
_chemical_formula_sum            'C47 H106 Cl2 Li2 Mg2 N6 O2 P4'
_chemical_formula_weight         1044.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.839(2)
_cell_angle_beta                 98.412(2)
_cell_angle_gamma                109.612(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7919(8)
_cell_length_b                   12.9748(9)
_cell_length_c                   22.3011(15)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      26.774
_cell_measurement_theta_min      2.281
_cell_volume                     3154.7(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24096
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.928
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1421 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.7630. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         11061
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0707P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6267
_reflns_number_total             11061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01657a2.cif
_cod_data_source_block           t-1_a
_cod_database_code               7713453
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C45 = C47-C46 = C46-C43 = C45-C43
 1.55 with sigma of 0.01
 C45A-C44A \\sim C47-C46
 with sigma of 0.02
 C45A-C43A \\sim C46-C43
 with sigma of 0.02
 C46A-C43A \\sim C45-C43
 with sigma of 0.02
 C47A-C46A \\sim C45-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C46A \\sim C47A \\sim C43A
\\sim C45A \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C45) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C46A, C47A, C43A, C45A, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C12(H12), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C23(H23A,H23B), C28(H28A,H28B), C29(H29A,H29B), C33(H33A,H33B),
  C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B),
 C46A(H46C,H46D), C43A(H43C,H43D), C45A(H45C,H45D)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C44(H44A,
 H44B,H44C), C47(H47A,H47B,H47C), C47A(H47D,H47E,H47F), C44A(H44D,H44E,H44F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.15860(9) 0.98220(8) 0.48523(4) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl -0.83904(9) 0.53314(9) 0.01166(5) 0.0398(3) Uani 1 1 d . . . . .
P3 P -0.90646(10) 0.77853(9) -0.04198(5) 0.0350(3) Uani 1 1 d . . . . .
P2 P -0.13007(10) 0.71213(9) 0.51479(5) 0.0344(3) Uani 1 1 d . . . . .
P4 P -0.94289(10) 0.55642(9) 0.16153(5) 0.0343(3) Uani 1 1 d . . . . .
P1 P -0.05168(10) 0.99574(9) 0.33419(5) 0.0364(3) Uani 1 1 d . . . . .
Mg1 Mg -0.24542(11) 0.82136(11) 0.40387(6) 0.0299(3) Uani 1 1 d . . . . .
Mg2 Mg -0.76522(12) 0.71150(11) 0.07974(6) 0.0317(4) Uani 1 1 d . . . . .
O1 O -0.4155(2) 0.8426(2) 0.40663(13) 0.0448(8) Uani 1 1 d . . . . .
O2 O -0.5900(3) 0.6984(3) 0.07993(14) 0.0494(9) Uani 1 1 d . . . . .
N4 N -0.8234(3) 0.6678(3) 0.15860(14) 0.0344(9) Uani 1 1 d . . . . .
N3 N -0.2137(3) 0.6976(3) 0.44605(14) 0.0350(9) Uani 1 1 d . . . . .
N1 N -0.1732(3) 0.8834(3) 0.33126(14) 0.0352(9) Uani 1 1 d . . . . .
N6 N -0.8203(3) 0.8141(3) 0.02682(14) 0.0395(9) Uani 1 1 d . . . . .
N5 N -0.6621(3) 0.8723(3) 0.14049(15) 0.0388(9) Uani 1 1 d . . . . .
N2 N -0.3533(3) 0.6779(3) 0.33049(15) 0.0409(10) Uani 1 1 d . . . . .
C1 C -1.0229(4) 0.8463(3) -0.04633(19) 0.0389(11) Uani 1 1 d . . . . .
H1 H -0.9792 0.9276 -0.0362 0.047 Uiso 1 1 calc R U . . .
C2 C -0.8163(4) 0.8477(4) -0.09982(19) 0.0438(12) Uani 1 1 d . . . . .
H2 H -0.8679 0.8160 -0.1410 0.053 Uiso 1 1 calc R U . . .
C3 C -0.2261(4) 0.6245(3) 0.5647(2) 0.0460(12) Uani 1 1 d . . . . .
H3 H -0.1738 0.6400 0.6062 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0171(4) 0.6426(4) 0.5085(2) 0.0413(11) Uani 1 1 d . . . . .
H4 H -0.0622 0.5621 0.4953 0.050 Uiso 1 1 calc R U . . .
C5 C -0.2151(4) 0.8070(4) 0.27344(18) 0.0464(12) Uani 1 1 d . . . . .
H5A H -0.1581 0.7666 0.2698 0.056 Uiso 1 1 calc R U . . .
H5B H -0.2162 0.8494 0.2382 0.056 Uiso 1 1 calc R U . . .
C6 C -1.0644(4) 0.6025(4) 0.18559(19) 0.0434(12) Uani 1 1 d . . . . .
H6 H -1.0327 0.6454 0.2272 0.052 Uiso 1 1 calc R U . . .
C7 C -0.2800(4) 0.6082(4) 0.3417(2) 0.0441(12) Uani 1 1 d . . . . .
H7A H -0.1995 0.6431 0.3296 0.053 Uiso 1 1 calc R U . . .
H7B H -0.3214 0.5360 0.3161 0.053 Uiso 1 1 calc R U . . .
C8 C -0.7801(4) 0.7569(3) 0.21038(18) 0.0449(12) Uani 1 1 d . . . . .
H8A H -0.7694 0.7256 0.2492 0.054 Uiso 1 1 calc R U . . .
H8B H -0.8416 0.7931 0.2119 0.054 Uiso 1 1 calc R U . . .
C9 C -0.0908(4) 1.0768(4) 0.27278(19) 0.0464(12) Uani 1 1 d . . . . .
H9 H -0.0856 1.0415 0.2325 0.056 Uiso 1 1 calc R U . . .
C10 C -0.2608(4) 0.5902(3) 0.40818(19) 0.0452(12) Uani 1 1 d . . . . .
H10A H -0.3393 0.5443 0.4188 0.054 Uiso 1 1 calc R U . . .
H10B H -0.2018 0.5513 0.4156 0.054 Uiso 1 1 calc R U . . .
C11 C -0.7769(5) 0.9296(3) 0.05634(19) 0.0491(13) Uani 1 1 d . . . . .
H11A H -0.8413 0.9621 0.0465 0.059 Uiso 1 1 calc R U . . .
H11B H -0.7031 0.9742 0.0412 0.059 Uiso 1 1 calc R U . . .
C12 C -0.9069(4) 0.4853(4) 0.2280(2) 0.0491(12) Uani 1 1 d . . . . .
H12 H -0.9727 0.4110 0.2215 0.059 Uiso 1 1 calc R U . . .
C13 C -0.3434(4) 0.7255(4) 0.27325(19) 0.0489(12) Uani 1 1 d . . . . .
H13A H -0.4031 0.7638 0.2662 0.059 Uiso 1 1 calc R U . . .
H13B H -0.3644 0.6656 0.2392 0.059 Uiso 1 1 calc R U . . .
C14 C 0.0629(4) 0.9478(4) 0.3021(2) 0.0508(14) Uani 1 1 d . . . . .
H14 H 0.0242 0.9079 0.2603 0.061 Uiso 1 1 calc R U . . .
C15 C -0.7782(5) 0.9728(4) -0.0966(2) 0.0590(15) Uani 1 1 d . . . . .
H15A H -0.8507 0.9941 -0.0981 0.088 Uiso 1 1 calc R U . . .
H15B H -0.7384 0.9974 -0.1314 0.088 Uiso 1 1 calc R U . . .
H15C H -0.7209 1.0074 -0.0584 0.088 Uiso 1 1 calc R U . . .
C16 C -1.0961(4) 0.6770(4) 0.1415(2) 0.0549(14) Uani 1 1 d . . . . .
H16A H -1.0213 0.7370 0.1378 0.082 Uiso 1 1 calc R U . . .
H16B H -1.1530 0.7080 0.1569 0.082 Uiso 1 1 calc R U . . .
H16C H -1.1344 0.6342 0.1014 0.082 Uiso 1 1 calc R U . . .
C17 C -0.2218(5) 1.0747(4) 0.2710(2) 0.0649(15) Uani 1 1 d . . . . .
H17A H -0.2790 0.9986 0.2608 0.097 Uiso 1 1 calc R U . . .
H17B H -0.2408 1.1195 0.2401 0.097 Uiso 1 1 calc R U . . .
H17C H -0.2295 1.1048 0.3111 0.097 Uiso 1 1 calc R U . . .
C18 C -0.4834(4) 0.6157(4) 0.3315(2) 0.0639(16) Uani 1 1 d . . . . .
H18A H -0.4906 0.5854 0.3704 0.096 Uiso 1 1 calc R U . . .
H18B H -0.5155 0.5553 0.2978 0.096 Uiso 1 1 calc R U . . .
H18C H -0.5304 0.6652 0.3269 0.096 Uiso 1 1 calc R U . . .
C19 C -0.2742(5) 0.5002(4) 0.5483(2) 0.0624(15) Uani 1 1 d . . . . .
H19A H -0.3371 0.4796 0.5114 0.094 Uiso 1 1 calc R U . . .
H19B H -0.3097 0.4650 0.5821 0.094 Uiso 1 1 calc R U . . .
H19C H -0.2068 0.4756 0.5410 0.094 Uiso 1 1 calc R U . . .
C20 C -1.1040(4) 0.8075(4) 0.0011(2) 0.0663(16) Uani 1 1 d . . . . .
H20A H -1.1434 0.7271 -0.0063 0.099 Uiso 1 1 calc R U . . .
H20B H -1.1668 0.8417 -0.0020 0.099 Uiso 1 1 calc R U . . .
H20C H -1.0538 0.8287 0.0421 0.099 Uiso 1 1 calc R U . . .
C21 C -0.7885(5) 0.4641(4) 0.2237(2) 0.0713(16) Uani 1 1 d . . . . .
H21A H -0.7972 0.4220 0.1841 0.107 Uiso 1 1 calc R U . . .
H21B H -0.7715 0.4219 0.2565 0.107 Uiso 1 1 calc R U . . .
H21C H -0.7208 0.5346 0.2277 0.107 Uiso 1 1 calc R U . . .
C22 C 0.0570(4) 0.6911(4) 0.4601(2) 0.0626(15) Uani 1 1 d . . . . .
H22A H 0.0050 0.6672 0.4197 0.094 Uiso 1 1 calc R U . . .
H22B H 0.1265 0.6654 0.4615 0.094 Uiso 1 1 calc R U . . .
H22C H 0.0873 0.7717 0.4681 0.094 Uiso 1 1 calc R U . . .
C23 C -0.7468(5) 0.9296(4) 0.1256(2) 0.0648(16) Uani 1 1 d . . . . .
H23A H -0.7103 1.0065 0.1458 0.078 Uiso 1 1 calc R U . . .
H23B H -0.8231 0.8932 0.1411 0.078 Uiso 1 1 calc R U . . .
C24 C 0.0915(5) 0.8667(4) 0.3421(2) 0.0617(15) Uani 1 1 d . . . . .
H24A H 0.1339 0.9052 0.3827 0.092 Uiso 1 1 calc R U . . .
H24B H 0.1441 0.8340 0.3237 0.092 Uiso 1 1 calc R U . . .
H24C H 0.0152 0.8085 0.3456 0.092 Uiso 1 1 calc R U . . .
C25 C -1.0985(5) 0.8245(4) -0.1106(2) 0.0650(15) Uani 1 1 d . . . . .
H25A H -1.0455 0.8589 -0.1390 0.098 Uiso 1 1 calc R U . . .
H25B H -1.1635 0.8557 -0.1107 0.098 Uiso 1 1 calc R U . . .
H25C H -1.1351 0.7448 -0.1232 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0660(4) 0.6565(4) 0.5697(2) 0.0644(15) Uani 1 1 d . . . . .
H26A H 0.1050 0.7351 0.5849 0.097 Uiso 1 1 calc R U . . .
H26B H 0.1291 0.6247 0.5646 0.097 Uiso 1 1 calc R U . . .
H26C H 0.0175 0.6187 0.5990 0.097 Uiso 1 1 calc R U . . .
C27 C -0.7039(5) 0.8143(4) -0.0964(2) 0.0684(17) Uani 1 1 d . . . . .
H27A H -0.6460 0.8513 -0.0587 0.103 Uiso 1 1 calc R U . . .
H27B H -0.6648 0.8357 -0.1317 0.103 Uiso 1 1 calc R U . . .
H27C H -0.7284 0.7342 -0.0965 0.103 Uiso 1 1 calc R U . . .
C28 C -0.6588(5) 0.8414(4) 0.2028(2) 0.0655(16) Uani 1 1 d . . . . .
H28A H -0.6393 0.9082 0.2322 0.079 Uiso 1 1 calc R U . . .
H28B H -0.5930 0.8104 0.2122 0.079 Uiso 1 1 calc R U . . .
C29 C -0.4832(4) 0.8140(4) 0.4555(2) 0.0650(16) Uani 1 1 d . . . . .
H29A H -0.4350 0.8576 0.4947 0.078 Uiso 1 1 calc R U . . .
H29B H -0.5042 0.7346 0.4597 0.078 Uiso 1 1 calc R U . . .
C30 C -1.1786(4) 0.5040(4) 0.1884(3) 0.0723(18) Uani 1 1 d . . . . .
H30A H -1.2100 0.4606 0.1480 0.108 Uiso 1 1 calc R U . . .
H30B H -1.2413 0.5303 0.2010 0.108 Uiso 1 1 calc R U . . .
H30C H -1.1577 0.4578 0.2181 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0032(5) 1.1956(4) 0.2830(2) 0.0628(16) Uani 1 1 d . . . . .
H31A H -0.0035 1.2298 0.3234 0.094 Uiso 1 1 calc R U . . .
H31B H -0.0293 1.2364 0.2516 0.094 Uiso 1 1 calc R U . . .
H31C H 0.0796 1.1972 0.2804 0.094 Uiso 1 1 calc R U . . .
C32 C 0.1795(5) 1.0394(5) 0.2974(3) 0.088(2) Uani 1 1 d . . . . .
H32A H 0.1617 1.0854 0.2669 0.132 Uiso 1 1 calc R U . . .
H32B H 0.2385 1.0076 0.2852 0.132 Uiso 1 1 calc R U . . .
H32C H 0.2141 1.0846 0.3372 0.132 Uiso 1 1 calc R U . . .
C33 C -0.4415(5) 0.9336(5) 0.3827(3) 0.0700(16) Uani 1 1 d . . . . .
H33A H -0.4471 0.9267 0.3378 0.084 Uiso 1 1 calc R U . . .
H33B H -0.3758 1.0039 0.4008 0.084 Uiso 1 1 calc R U . . .
C34 C -0.5268(4) 0.7136(5) 0.0283(2) 0.0738(18) Uani 1 1 d . . . . .
H34A H -0.5016 0.7913 0.0199 0.089 Uiso 1 1 calc R U . . .
H34B H -0.5792 0.6655 -0.0088 0.089 Uiso 1 1 calc R U . . .
C35 C -0.5387(5) 0.9371(5) 0.1344(3) 0.096(3) Uani 1 1 d . . . . .
H35A H -0.4852 0.8942 0.1431 0.143 Uiso 1 1 calc R U . . .
H35B H -0.5091 1.0048 0.1633 0.143 Uiso 1 1 calc R U . . .
H35C H -0.5383 0.9563 0.0926 0.143 Uiso 1 1 calc R U . . .
C36 C -0.5968(5) 0.8410(6) 0.4375(3) 0.097(2) Uani 1 1 d . . . . .
H36A H -0.6640 0.7761 0.4142 0.116 Uiso 1 1 calc R U . . .
H36B H -0.6240 0.8659 0.4739 0.116 Uiso 1 1 calc R U . . .
C37 C -0.9033(6) 0.5344(5) 0.2926(2) 0.083(2) Uani 1 1 d . . . . .
H37A H -0.8377 0.6066 0.3022 0.125 Uiso 1 1 calc R U . . .
H37B H -0.8880 0.4852 0.3217 0.125 Uiso 1 1 calc R U . . .
H37C H -0.9819 0.5430 0.2953 0.125 Uiso 1 1 calc R U . . .
C38 C -0.5592(5) 0.6142(6) 0.1121(3) 0.085(2) Uani 1 1 d . . . . .
H38A H -0.5356 0.6392 0.1565 0.102 Uiso 1 1 calc R U . . .
H38B H -0.6308 0.5449 0.1053 0.102 Uiso 1 1 calc R U . . .
C39 C -0.4174(6) 0.6817(6) 0.0485(4) 0.108(3) Uani 1 1 d . . . . .
H39A H -0.3912 0.6525 0.0128 0.130 Uiso 1 1 calc R U . . .
H39B H -0.3482 0.7460 0.0709 0.130 Uiso 1 1 calc R U . . .
C40 C -0.3316(5) 0.6645(4) 0.5715(3) 0.082(2) Uani 1 1 d . . . . .
H40A H -0.3007 0.7453 0.5792 0.123 Uiso 1 1 calc R U . . .
H40B H -0.3691 0.6339 0.6058 0.123 Uiso 1 1 calc R U . . .
H40C H -0.3928 0.6402 0.5338 0.123 Uiso 1 1 calc R U . . .
C41 C -0.5589(6) 0.9317(6) 0.3986(3) 0.110(3) Uani 1 1 d . . . . .
H41A H -0.6212 0.9177 0.3611 0.132 Uiso 1 1 calc R U . . .
H41B H -0.5493 1.0033 0.4213 0.132 Uiso 1 1 calc R U . . .
C42 C -0.4579(6) 0.5956(7) 0.0888(3) 0.112(3) Uani 1 1 d . . . . .
H42A H -0.4850 0.5212 0.0656 0.134 Uiso 1 1 calc R U . . .
H42B H -0.3906 0.6023 0.1228 0.134 Uiso 1 1 calc R U . . .
Li1 Li 0.0223(6) 1.0802(6) 0.4486(3) 0.0379(18) Uani 1 1 d . . . . .
Li2 Li -0.9921(6) 0.5648(6) -0.0574(3) 0.0378(18) Uani 1 1 d . . . . .
C43 C -0.4684(12) 0.2664(14) 0.2423(5) 0.110(3) Uani 0.632(8) 1 d D U P A 1
H43A H -0.4671 0.1923 0.2296 0.132 Uiso 0.632(8) 1 calc R U P A 1
H43B H -0.3871 0.3218 0.2414 0.132 Uiso 0.632(8) 1 calc R U P A 1
C44 C -0.3966(11) 0.2524(13) 0.3479(6) 0.110(4) Uani 0.632(8) 1 d D U P A 1
H44A H -0.4026 0.1754 0.3396 0.165 Uiso 0.632(8) 1 calc R U P A 1
H44B H -0.4044 0.2676 0.3904 0.165 Uiso 0.632(8) 1 calc R U P A 1
H44C H -0.3172 0.3012 0.3410 0.165 Uiso 0.632(8) 1 calc R U P A 1
C45 C -0.4988(12) 0.2723(13) 0.3054(5) 0.114(3) Uani 0.632(8) 1 d D U P A 1
H45A H -0.5788 0.2153 0.3067 0.136 Uiso 0.632(8) 1 calc R U P A 1
H45B H -0.5026 0.3457 0.3177 0.136 Uiso 0.632(8) 1 calc R U P A 1
C46 C -0.5671(11) 0.2899(13) 0.2002(5) 0.119(3) Uani 0.632(8) 1 d D U P A 1
H46A H -0.5731 0.3603 0.2167 0.143 Uiso 0.632(8) 1 calc R U P A 1
H46B H -0.6466 0.2309 0.2000 0.143 Uiso 0.632(8) 1 calc R U P A 1
C47 C -0.5455(12) 0.2974(11) 0.1347(5) 0.108(4) Uani 0.632(8) 1 d D U P A 1
H47A H -0.6148 0.3089 0.1097 0.162 Uiso 0.632(8) 1 calc R U P A 1
H47B H -0.5374 0.2287 0.1182 0.162 Uiso 0.632(8) 1 calc R U P A 1
H47C H -0.4702 0.3593 0.1341 0.162 Uiso 0.632(8) 1 calc R U P A 1
C46A C -0.470(2) 0.1969(18) 0.3189(9) 0.114(4) Uani 0.368(8) 1 d D U P A 2
H46C H -0.4086 0.1688 0.3047 0.136 Uiso 0.368(8) 1 calc R U P A 2
H46D H -0.5456 0.1323 0.3161 0.136 Uiso 0.368(8) 1 calc R U P A 2
C47A C -0.424(2) 0.239(2) 0.3856(9) 0.115(6) Uani 0.368(8) 1 d D U P A 2
H47D H -0.3534 0.3075 0.3902 0.172 Uiso 0.368(8) 1 calc R U P A 2
H47E H -0.3996 0.1837 0.4066 0.172 Uiso 0.368(8) 1 calc R U P A 2
H47F H -0.4893 0.2531 0.4035 0.172 Uiso 0.368(8) 1 calc R U P A 2
C43A C -0.497(2) 0.267(2) 0.2739(9) 0.115(4) Uani 0.368(8) 1 d D U P A 2
H43C H -0.5808 0.2623 0.2781 0.138 Uiso 0.368(8) 1 calc R U P A 2
H43D H -0.4439 0.3420 0.2937 0.138 Uiso 0.368(8) 1 calc R U P A 2
C45A C -0.497(2) 0.278(2) 0.2114(10) 0.118(4) Uani 0.368(8) 1 d D U P A 2
H45C H -0.5405 0.2024 0.1899 0.142 Uiso 0.368(8) 1 calc R U P A 2
H45D H -0.4108 0.2970 0.2065 0.142 Uiso 0.368(8) 1 calc R U P A 2
C44A C -0.544(2) 0.3497(19) 0.1746(12) 0.113(5) Uani 0.368(8) 1 d D U P A 2
H44D H -0.5370 0.3352 0.1319 0.169 Uiso 0.368(8) 1 calc R U P A 2
H44E H -0.4966 0.4271 0.1900 0.169 Uiso 0.368(8) 1 calc R U P A 2
H44F H -0.6304 0.3347 0.1773 0.169 Uiso 0.368(8) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Cl1 Mg1 99.12(16) . . ?
Li1 Cl1 Mg1 99.93(16) 2_576 . ?
Li1 Cl1 Li1 83.5(3) . 2_576 ?
Li2 Cl2 Mg2 98.63(17) . . ?
Li2 Cl2 Mg2 98.95(15) 2_365 . ?
Li2 Cl2 Li2 83.2(3) . 2_365 ?
N6 P3 C1 108.82(18) . . ?
N6 P3 C2 109.88(19) . . ?
N6 P3 Li2 105.7(2) . . ?
C1 P3 C2 100.0(2) . . ?
C1 P3 Li2 115.6(2) . . ?
C2 P3 Li2 116.70(19) . . ?
N3 P2 C3 109.2(2) . . ?
N3 P2 C4 108.14(18) . . ?
N3 P2 Li1 108.4(2) . 2_576 ?
C3 P2 Li1 118.46(19) . 2_576 ?
C4 P2 C3 100.9(2) . . ?
C4 P2 Li1 111.2(2) . 2_576 ?
N4 P4 C6 107.96(18) . . ?
N4 P4 C12 109.8(2) . . ?
N4 P4 Li2 109.06(18) . 2_365 ?
C6 P4 C12 100.7(2) . . ?
C6 P4 Li2 114.3(2) . 2_365 ?
C12 P4 Li2 114.7(2) . 2_365 ?
N1 P1 C9 107.28(19) . . ?
N1 P1 C14 105.50(19) . . ?
N1 P1 Li1 107.02(18) . . ?
C9 P1 Li1 122.3(2) . . ?
C14 P1 C9 100.8(2) . . ?
C14 P1 Li1 112.8(2) . . ?
O1 Mg1 Cl1 85.40(9) . . ?
O1 Mg1 N2 85.59(13) . . ?
N3 Mg1 Cl1 103.14(10) . . ?
N3 Mg1 O1 117.54(13) . . ?
N3 Mg1 N1 125.58(14) . . ?
N3 Mg1 N2 80.89(14) . . ?
N1 Mg1 Cl1 102.75(10) . . ?
N1 Mg1 O1 111.53(15) . . ?
N1 Mg1 N2 80.83(12) . . ?
N2 Mg1 Cl1 170.98(11) . . ?
O2 Mg2 Cl2 83.65(9) . . ?
O2 Mg2 N5 85.35(13) . . ?
N4 Mg2 Cl2 103.43(10) . . ?
N4 Mg2 O2 109.92(15) . . ?
N4 Mg2 N6 124.74(14) . . ?
N4 Mg2 N5 81.12(12) . . ?
N6 Mg2 Cl2 103.45(11) . . ?
N6 Mg2 O2 120.32(14) . . ?
N6 Mg2 N5 81.47(14) . . ?
N5 Mg2 Cl2 168.97(11) . . ?
C29 O1 Mg1 123.7(3) . . ?
C33 O1 Mg1 121.4(3) . . ?
C33 O1 C29 107.2(3) . . ?
C34 O2 Mg2 124.3(3) . . ?
C34 O2 C38 107.4(4) . . ?
C38 O2 Mg2 119.0(3) . . ?
P4 N4 Mg2 123.21(17) . . ?
C8 N4 P4 118.8(2) . . ?
C8 N4 Mg2 115.3(2) . . ?
P2 N3 Mg1 125.44(18) . . ?
C10 N3 P2 119.8(3) . . ?
C10 N3 Mg1 114.5(3) . . ?
P1 N1 Mg1 125.92(17) . . ?
C5 N1 P1 116.9(2) . . ?
C5 N1 Mg1 115.4(2) . . ?
P3 N6 Mg2 126.17(19) . . ?
C11 N6 P3 120.5(3) . . ?
C11 N6 Mg2 113.3(3) . . ?
C23 N5 Mg2 99.1(3) . . ?
C23 N5 C28 112.6(4) . . ?
C23 N5 C35 112.1(4) . . ?
C28 N5 Mg2 104.3(3) . . ?
C35 N5 Mg2 120.4(3) . . ?
C35 N5 C28 108.1(4) . . ?
C7 N2 Mg1 99.0(3) . . ?
C7 N2 C13 113.6(3) . . ?
C7 N2 C18 110.5(4) . . ?
C13 N2 Mg1 104.4(2) . . ?
C13 N2 C18 109.3(4) . . ?
C18 N2 Mg1 119.7(2) . . ?
P3 C1 H1 108.1 . . ?
C20 C1 P3 109.6(3) . . ?
C20 C1 H1 108.1 . . ?
C25 C1 P3 111.3(3) . . ?
C25 C1 H1 108.1 . . ?
C25 C1 C20 111.5(4) . . ?
P3 C2 H2 106.9 . . ?
C15 C2 P3 117.9(3) . . ?
C15 C2 H2 106.9 . . ?
C27 C2 P3 107.8(3) . . ?
C27 C2 H2 106.9 . . ?
C27 C2 C15 109.8(4) . . ?
P2 C3 H3 106.3 . . ?
C19 C3 P2 118.8(3) . . ?
C19 C3 H3 106.3 . . ?
C19 C3 C40 109.9(4) . . ?
C40 C3 P2 108.6(3) . . ?
C40 C3 H3 106.3 . . ?
P2 C4 H4 108.8 . . ?
C22 C4 P2 108.5(3) . . ?
C22 C4 H4 108.8 . . ?
C26 C4 P2 110.9(3) . . ?
C26 C4 H4 108.8 . . ?
C26 C4 C22 110.9(4) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
N1 C5 C13 109.2(3) . . ?
H5A C5 H5B 108.3 . . ?
C13 C5 H5A 109.8 . . ?
C13 C5 H5B 109.8 . . ?
P4 C6 H6 108.6 . . ?
C16 C6 P4 109.7(3) . . ?
C16 C6 H6 108.6 . . ?
C16 C6 C30 110.2(4) . . ?
C30 C6 P4 111.0(3) . . ?
C30 C6 H6 108.6 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C10 111.5(3) . . ?
H7A C7 H7B 108.0 . . ?
C10 C7 H7A 109.3 . . ?
C10 C7 H7B 109.3 . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
N4 C8 C28 109.7(3) . . ?
H8A C8 H8B 108.2 . . ?
C28 C8 H8A 109.7 . . ?
C28 C8 H8B 109.7 . . ?
P1 C9 H9 108.6 . . ?
C17 C9 P1 109.7(3) . . ?
C17 C9 H9 108.6 . . ?
C31 C9 P1 111.7(3) . . ?
C31 C9 H9 108.6 . . ?
C31 C9 C17 109.5(4) . . ?
N3 C10 C7 108.9(3) . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
C7 C10 H10A 109.9 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N6 C11 H11A 110.0 . . ?
N6 C11 H11B 110.0 . . ?
N6 C11 C23 108.3(4) . . ?
H11A C11 H11B 108.4 . . ?
C23 C11 H11A 110.0 . . ?
C23 C11 H11B 110.0 . . ?
P4 C12 H12 105.7 . . ?
C21 C12 P4 108.4(3) . . ?
C21 C12 H12 105.7 . . ?
C37 C12 P4 119.8(4) . . ?
C37 C12 H12 105.7 . . ?
C37 C12 C21 110.5(5) . . ?
N2 C13 C5 112.2(4) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C5 C13 H13A 109.2 . . ?
C5 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
P1 C14 H14 108.2 . . ?
C24 C14 P1 107.8(3) . . ?
C24 C14 H14 108.2 . . ?
C32 C14 P1 114.2(4) . . ?
C32 C14 H14 108.2 . . ?
C32 C14 C24 110.0(5) . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C11 110.9(4) . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C8 111.9(4) . . ?
N5 C28 H28A 109.2 . . ?
N5 C28 H28B 109.2 . . ?
C8 C28 H28A 109.2 . . ?
C8 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O1 C29 H29A 110.7 . . ?
O1 C29 H29B 110.7 . . ?
O1 C29 C36 105.0(5) . . ?
H29A C29 H29B 108.8 . . ?
C36 C29 H29A 110.7 . . ?
C36 C29 H29B 110.7 . . ?
C6 C30 H30A 109.5 . . ?
C6 C30 H30B 109.5 . . ?
C6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 H32A 109.5 . . ?
C14 C32 H32B 109.5 . . ?
C14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
O1 C33 C41 107.5(5) . . ?
H33A C33 H33B 108.5 . . ?
C41 C33 H33A 110.2 . . ?
C41 C33 H33B 110.2 . . ?
O2 C34 H34A 111.1 . . ?
O2 C34 H34B 111.1 . . ?
O2 C34 C39 103.5(5) . . ?
H34A C34 H34B 109.0 . . ?
C39 C34 H34A 111.1 . . ?
C39 C34 H34B 111.1 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 110.9 . . ?
C29 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
C41 C36 C29 104.1(4) . . ?
C41 C36 H36A 110.9 . . ?
C41 C36 H36B 110.9 . . ?
C12 C37 H37A 109.5 . . ?
C12 C37 H37B 109.5 . . ?
C12 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 110.0 . . ?
O2 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C42 C38 O2 108.4(5) . . ?
C42 C38 H38A 110.0 . . ?
C42 C38 H38B 110.0 . . ?
C34 C39 H39A 110.7 . . ?
C34 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C42 C39 C34 105.4(5) . . ?
C42 C39 H39A 110.7 . . ?
C42 C39 H39B 110.7 . . ?
C3 C40 H40A 109.5 . . ?
C3 C40 H40B 109.5 . . ?
C3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C36 106.7(6) . . ?
C33 C41 H41A 110.4 . . ?
C33 C41 H41B 110.4 . . ?
C36 C41 H41A 110.4 . . ?
C36 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C38 C42 C39 105.5(6) . . ?
C38 C42 H42A 110.6 . . ?
C38 C42 H42B 110.6 . . ?
C39 C42 H42A 110.6 . . ?
C39 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
Cl1 Li1 Cl1 96.5(3) . 2_576 ?
Cl1 Li1 P2 96.8(2) 2_576 2_576 ?
Cl1 Li1 P2 119.0(2) . 2_576 ?
Cl1 Li1 P1 97.7(2) . . ?
Cl1 Li1 P1 120.4(3) 2_576 . ?
P2 Li1 P1 124.3(3) 2_576 . ?
Cl2 Li2 Cl2 96.8(3) . 2_365 ?
Cl2 Li2 P3 120.2(2) 2_365 . ?
Cl2 Li2 P3 98.7(2) . . ?
Cl2 Li2 P4 115.1(3) . 2_365 ?
Cl2 Li2 P4 98.2(2) 2_365 2_365 ?
Cl2 Li2 Li2 48.07(17) 2_365 2_365 ?
Cl2 Li2 Li2 48.8(2) . 2_365 ?
P3 Li2 Li2 119.6(3) . 2_365 ?
P4 Li2 P3 125.1(3) 2_365 . ?
P4 Li2 Li2 115.2(3) 2_365 2_365 ?
H43A C43 H43B 108.6 . . ?
C45 C43 H43A 110.4 . . ?
C45 C43 H43B 110.4 . . ?
C45 C43 C46 106.5(10) . . ?
C46 C43 H43A 110.4 . . ?
C46 C43 H43B 110.4 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C43 C45 C44 106.2(10) . . ?
C43 C45 H45A 110.5 . . ?
C43 C45 H45B 110.5 . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C43 C46 H46A 108.8 . . ?
C43 C46 H46B 108.8 . . ?
C43 C46 C47 114.0(10) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H46C C46A H46D 106.6 . . ?
C47A C46A H46C 106.8 . . ?
C47A C46A H46D 106.8 . . ?
C43A C46A H46C 106.8 . . ?
C43A C46A H46D 106.8 . . ?
C43A C46A C47A 122(2) . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46A C43A H43C 102.3 . . ?
C46A C43A H43D 102.3 . . ?
H43C C43A H43D 104.8 . . ?
C45A C43A C46A 139(2) . . ?
C45A C43A H43C 102.3 . . ?
C45A C43A H43D 102.3 . . ?
C43A C45A H45C 105.2 . . ?
C43A C45A H45D 105.2 . . ?
C43A C45A C44A 128(2) . . ?
H45C C45A H45D 105.9 . . ?
C44A C45A H45C 105.2 . . ?
C44A C45A H45D 105.2 . . ?
C45A C44A H44D 109.5 . . ?
C45A C44A H44E 109.5 . . ?
C45A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
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
Cl1 Mg1 2.4919(15) . ?
Cl1 Li1 2.380(6) . ?
Cl1 Li1 2.399(8) 2_576 ?
Cl2 Mg2 2.4918(15) . ?
Cl2 Li2 2.384(6) 2_365 ?
Cl2 Li2 2.359(8) . ?
P3 N6 1.653(3) . ?
P3 C1 1.858(4) . ?
P3 C2 1.875(4) . ?
P3 Li2 2.592(7) . ?
P2 N3 1.659(4) . ?
P2 C3 1.868(4) . ?
P2 C4 1.858(4) . ?
P2 Li1 2.578(7) 2_576 ?
P4 N4 1.658(3) . ?
P4 C6 1.860(4) . ?
P4 C12 1.869(5) . ?
P4 Li2 2.577(6) 2_365 ?
P1 N1 1.655(3) . ?
P1 C9 1.878(5) . ?
P1 C14 1.873(4) . ?
P1 Li1 2.609(7) . ?
Mg1 O1 2.123(3) . ?
Mg1 N3 2.026(4) . ?
Mg1 N1 2.028(3) . ?
Mg1 N2 2.271(3) . ?
Mg2 O2 2.129(3) . ?
Mg2 N4 2.027(3) . ?
Mg2 N6 2.038(4) . ?
Mg2 N5 2.259(3) . ?
O1 C29 1.439(5) . ?
O1 C33 1.432(6) . ?
O2 C34 1.450(5) . ?
O2 C38 1.460(7) . ?
N4 C8 1.477(4) . ?
N3 C10 1.466(5) . ?
N1 C5 1.484(4) . ?
N6 C11 1.482(5) . ?
N5 C23 1.447(6) . ?
N5 C28 1.470(6) . ?
N5 C35 1.448(5) . ?
N2 C7 1.456(6) . ?
N2 C13 1.458(5) . ?
N2 C18 1.479(5) . ?
C1 H1 1.0000 . ?
C1 C20 1.527(5) . ?
C1 C25 1.526(6) . ?
C2 H2 1.0000 . ?
C2 C15 1.526(6) . ?
C2 C27 1.521(6) . ?
C3 H3 1.0000 . ?
C3 C19 1.518(6) . ?
C3 C40 1.522(6) . ?
C4 H4 1.0000 . ?
C4 C22 1.524(5) . ?
C4 C26 1.519(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C13 1.527(5) . ?
C6 H6 1.0000 . ?
C6 C16 1.518(6) . ?
C6 C30 1.527(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.513(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C28 1.524(6) . ?
C9 H9 1.0000 . ?
C9 C17 1.530(6) . ?
C9 C31 1.520(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C23 1.534(6) . ?
C12 H12 1.0000 . ?
C12 C21 1.526(6) . ?
C12 C37 1.524(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C24 1.513(7) . ?
C14 C32 1.509(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C36 1.501(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C41 1.471(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C39 1.501(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C41 1.495(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C42 1.453(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C42 1.479(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Li1 Cl1 2.399(8) 2_576 ?
Li1 P2 2.578(7) 2_576 ?
Li2 Cl2 2.384(6) 2_365 ?
Li2 P4 2.577(6) 2_365 ?
Li2 Li2 3.148(14) 2_365 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.505(8) . ?
C43 C46 1.512(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.525(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.523(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.504(17) . ?
C46A C43A 1.471(18) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C45A 1.410(17) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C44A 1.472(18) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 N6 C11 C23 157.4(3) . . . . ?
P2 N3 C10 C7 -154.0(3) . . . . ?
P4 N4 C8 C28 170.9(3) . . . . ?
P1 N1 C5 C13 -165.9(3) . . . . ?
Mg1 O1 C29 C36 -179.0(3) . . . . ?
Mg1 O1 C33 C41 -173.0(4) . . . . ?
Mg1 N3 C10 C7 20.2(4) . . . . ?
Mg1 N1 C5 C13 28.0(5) . . . . ?
Mg1 N2 C7 C10 51.9(3) . . . . ?
Mg1 N2 C13 C5 40.8(4) . . . . ?
Mg2 O2 C34 C39 -172.9(4) . . . . ?
Mg2 O2 C38 C42 160.5(4) . . . . ?
Mg2 N4 C8 C28 -27.0(5) . . . . ?
Mg2 N6 C11 C23 -21.7(5) . . . . ?
Mg2 N5 C23 C11 -53.3(4) . . . . ?
Mg2 N5 C28 C8 -41.0(4) . . . . ?
O1 C29 C36 C41 -27.8(6) . . . . ?
O1 C33 C41 C36 4.6(7) . . . . ?
O2 C34 C39 C42 31.6(7) . . . . ?
O2 C38 C42 C39 7.9(8) . . . . ?
N4 P4 C6 C16 57.2(4) . . . . ?
N4 P4 C6 C30 179.2(3) . . . . ?
N4 P4 C12 C21 -53.6(4) . . . . ?
N4 P4 C12 C37 74.3(4) . . . . ?
N4 C8 C28 N5 46.7(6) . . . . ?
N3 P2 C3 C19 64.3(4) . . . . ?
N3 P2 C3 C40 -62.2(4) . . . . ?
N3 P2 C4 C22 55.8(3) . . . . ?
N3 P2 C4 C26 177.9(3) . . . . ?
N1 P1 C9 C17 41.3(3) . . . . ?
N1 P1 C9 C31 162.8(3) . . . . ?
N1 P1 C14 C24 -60.6(4) . . . . ?
N1 P1 C14 C32 176.8(4) . . . . ?
N1 C5 C13 N2 -47.2(5) . . . . ?
N6 P3 C1 C20 -61.1(3) . . . . ?
N6 P3 C1 C25 175.2(3) . . . . ?
N6 P3 C2 C15 -67.2(4) . . . . ?
N6 P3 C2 C27 57.7(4) . . . . ?
N6 C11 C23 N5 53.9(5) . . . . ?
N2 C7 C10 N3 -51.9(5) . . . . ?
C1 P3 N6 Mg2 136.3(2) . . . . ?
C1 P3 N6 C11 -42.6(3) . . . . ?
C1 P3 C2 C15 47.2(4) . . . . ?
C1 P3 C2 C27 172.1(3) . . . . ?
C2 P3 N6 Mg2 -115.0(2) . . . . ?
C2 P3 N6 C11 66.0(4) . . . . ?
C2 P3 C1 C20 -176.3(3) . . . . ?
C2 P3 C1 C25 60.0(3) . . . . ?
C3 P2 N3 Mg1 122.1(2) . . . . ?
C3 P2 N3 C10 -64.4(3) . . . . ?
C3 P2 C4 C22 170.4(3) . . . . ?
C3 P2 C4 C26 -67.6(4) . . . . ?
C4 P2 N3 Mg1 -129.0(2) . . . . ?
C4 P2 N3 C10 44.6(3) . . . . ?
C4 P2 C3 C19 -49.4(4) . . . . ?
C4 P2 C3 C40 -175.9(3) . . . . ?
C6 P4 N4 Mg2 -113.3(2) . . . . ?
C6 P4 N4 C8 47.2(4) . . . . ?
C6 P4 C12 C21 -167.3(3) . . . . ?
C6 P4 C12 C37 -39.3(4) . . . . ?
C7 N2 C13 C5 -65.9(4) . . . . ?
C9 P1 N1 Mg1 -134.9(2) . . . . ?
C9 P1 N1 C5 60.7(4) . . . . ?
C9 P1 C14 C24 -172.1(3) . . . . ?
C9 P1 C14 C32 65.3(4) . . . . ?
C12 P4 N4 Mg2 137.8(2) . . . . ?
C12 P4 N4 C8 -61.7(4) . . . . ?
C12 P4 C6 C16 172.3(3) . . . . ?
C12 P4 C6 C30 -65.7(4) . . . . ?
C13 N2 C7 C10 162.1(3) . . . . ?
C14 P1 N1 Mg1 118.3(3) . . . . ?
C14 P1 N1 C5 -46.1(4) . . . . ?
C14 P1 C9 C17 151.4(3) . . . . ?
C14 P1 C9 C31 -87.1(3) . . . . ?
C18 N2 C7 C10 -74.6(4) . . . . ?
C18 N2 C13 C5 170.1(3) . . . . ?
C23 N5 C28 C8 65.4(5) . . . . ?
C28 N5 C23 C11 -163.0(4) . . . . ?
C29 O1 C33 C41 -22.7(6) . . . . ?
C29 C36 C41 C33 14.2(8) . . . . ?
C33 O1 C29 C36 31.5(5) . . . . ?
C34 O2 C38 C42 12.3(6) . . . . ?
C34 C39 C42 C38 -24.4(8) . . . . ?
C35 N5 C23 C11 74.9(5) . . . . ?
C35 N5 C28 C8 -170.3(4) . . . . ?
C38 O2 C34 C39 -26.9(6) . . . . ?
Li1 P2 N3 Mg1 -8.3(3) 2_576 . . . ?
Li1 P2 N3 C10 165.2(3) 2_576 . . . ?
Li1 P2 C3 C19 -171.0(4) 2_576 . . . ?
Li1 P2 C3 C40 62.5(4) 2_576 . . . ?
Li1 P2 C4 C22 -63.1(4) 2_576 . . . ?
Li1 P2 C4 C26 58.9(4) 2_576 . . . ?
Li1 P1 N1 Mg1 -2.1(3) . . . . ?
Li1 P1 N1 C5 -166.5(3) . . . . ?
Li1 P1 C9 C17 -82.7(4) . . . . ?
Li1 P1 C9 C31 38.9(4) . . . . ?
Li1 P1 C14 C24 55.9(4) . . . . ?
Li1 P1 C14 C32 -66.7(5) . . . . ?
Li2 P3 N6 Mg2 11.6(3) . . . . ?
Li2 P3 N6 C11 -167.3(3) . . . . ?
Li2 P3 C1 C20 57.6(4) . . . . ?
Li2 P3 C1 C25 -66.2(4) . . . . ?
Li2 P3 C2 C15 172.6(4) . . . . ?
Li2 P3 C2 C27 -62.5(4) . . . . ?
Li2 P4 N4 Mg2 11.3(3) 2_365 . . . ?
Li2 P4 N4 C8 171.9(4) 2_365 . . . ?
Li2 P4 C6 C16 -64.3(4) 2_365 . . . ?
Li2 P4 C6 C30 57.7(4) 2_365 . . . ?
Li2 P4 C12 C21 69.6(4) 2_365 . . . ?
Li2 P4 C12 C37 -162.5(4) 2_365 . . . ?
C45 C43 C46 C47 174.9(12) . . . . ?
C46 C43 C45 C44 -178.2(13) . . . . ?
C46A C43A C45A C44A 171(3) . . . . ?
C47A C46A C43A C45A 151(3) . . . . ?
