# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_t-3_a
_database_code_depnum_ccdc_archive 'CCDC 2249841'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H45 I Mg N3 P2, I'
_chemical_formula_sum            'C19 H45 I2 Mg N3 P2'
_chemical_formula_weight         655.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   13.868(3)
_cell_length_b                   15.384(5)
_cell_length_c                   14.660(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.85(3)
_cell_angle_gamma                90
_cell_volume                     2923(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7509.
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    1.490
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11066
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2120
_reflns_number_total             4085
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      0.904
_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)+(0.0177P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.04(4)
 -0.04(4)
2. 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
3. Restrained distances
 C6A-C5A = C6-C5 = C6-C4 = C6A-C4A = C2-C1 = C2A-C1A = C3A-C2A = C3-C2
 1.54 with sigma of 0.001
 C19-C17 = C18-C17 = C15-C14 = C14-C13
 1.54 with sigma of 0.001
 C9-C8
 1.54 with sigma of 0.001
 P1A-N1 \\sim P1-N1
 with sigma of 0.02
 C6A-C5A \\sim C6-C5
 with sigma of 0.02
 P1A-C2A \\sim P1-C2
 with sigma of 0.02
 P1A-C6A \\sim P1-C6
 with sigma of 0.02
 C3A-C2A \\sim C3-C2
 with sigma of 0.02
 C6A-C4A \\sim C6-C4
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 P1A-C7A \\sim P1-C7
 with sigma of 0.02
 C3A-C1A \\sim C3-C1
 with sigma of 0.02
 P1A-C1 \\sim P1A-C1A
 with sigma of 0.02
 P2-C14A \\sim P2-C14
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C14A-C13A \\sim C14-C13
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
P1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim P1A
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P2 \\sim C13 \\sim C14 \\sim C15 \\sim C14A \\sim C13A \\sim C15A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 P1, C1, C2, C3, C4, C5, C6, C7, P1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P2, C13, C14, C15, C14A, C13A, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(P1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=1-FVAR(1)
 Sof(P1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C2(H2), C6(H6), C2A(H2A), C6A(H6A), C14A(H14A)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1(H1A,H1B,H1C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C1A(H1AA,H1AB,H1AC),
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C7A(H7AA,H7AB,
 H7AC), C13A(H13D,H13E,H13F), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I -0.7569(4) 0.13452(8) -0.7156(5) 0.0872(5) Uani 1 1 d . . . . .
I2 I -1.3047(4) 0.39870(7) -0.7111(5) 0.0884(5) Uani 1 1 d . . . . .
P2 P -0.5325(6) 0.3130(3) -0.4681(6) 0.0706(13) Uani 1 1 d D U . . .
Mg1 Mg -0.7486(6) 0.1913(3) -0.5382(6) 0.0594(14) Uani 1 1 d . . . . .
N1 N -0.8854(10) 0.2033(7) -0.5211(9) 0.059(4) Uani 1 1 d D . . . .
N2 N -0.7163(12) 0.0977(8) -0.4259(10) 0.064(4) Uani 1 1 d . . . . .
N3 N -0.6143(9) 0.2474(7) -0.4539(8) 0.060(4) Uani 1 1 d . . . . .
C8 C -0.8957(11) 0.1386(11) -0.4500(11) 0.098(6) Uani 1 1 d D . . . .
H8A H -0.9263 0.0853 -0.4832 0.117 Uiso 1 1 calc R U . . .
H8B H -0.9392 0.1613 -0.4164 0.117 Uiso 1 1 calc R U . . .
C9 C -0.7861(12) 0.1211(10) -0.3770(11) 0.084(6) Uani 1 1 d D . . . .
H9A H -0.7606 0.1728 -0.3379 0.101 Uiso 1 1 calc R U . . .
H9B H -0.7885 0.0745 -0.3334 0.101 Uiso 1 1 calc R U . . .
C10 C -0.7280(13) 0.0035(9) -0.4572(12) 0.097(7) Uani 1 1 d . U . . .
H10A H -0.7988 -0.0080 -0.4962 0.146 Uiso 1 1 calc R U . . .
H10B H -0.7074 -0.0332 -0.4005 0.146 Uiso 1 1 calc R U . . .
H10C H -0.6853 -0.0082 -0.4949 0.146 Uiso 1 1 calc R U . . .
C11 C -0.6098(13) 0.1146(9) -0.3645(12) 0.071(5) Uani 1 1 d . . . . .
H11A H -0.5646 0.0851 -0.3920 0.086 Uiso 1 1 calc R U . . .
H11B H -0.5973 0.0903 -0.3002 0.086 Uiso 1 1 calc R U . . .
C12 C -0.5831(13) 0.2078(10) -0.3541(11) 0.067(5) Uani 1 1 d . U . . .
H12A H -0.5095 0.2149 -0.3201 0.080 Uiso 1 1 calc R U . . .
H12B H -0.6189 0.2365 -0.3165 0.080 Uiso 1 1 calc R U . . .
C13 C -0.426(3) 0.184(2) -0.529(2) 0.096(9) Uani 0.64(5) 1 d D U P A 1
H13A H -0.4892 0.1530 -0.5408 0.144 Uiso 0.64(5) 1 calc R U P A 1
H13B H -0.3687 0.1442 -0.5033 0.144 Uiso 0.64(5) 1 calc R U P A 1
H13C H -0.4250 0.2081 -0.5891 0.144 Uiso 0.64(5) 1 calc R U P A 1
C14 C -0.4157(15) 0.2571(17) -0.455(2) 0.078(5) Uani 0.64(5) 1 d D U P A 1
H14 H -0.3956 0.2282 -0.3912 0.093 Uiso 0.64(5) 1 calc R U P A 1
C15 C -0.3201(17) 0.309(3) -0.452(2) 0.091(7) Uani 0.64(5) 1 d D U P A 1
H15A H -0.2639 0.2703 -0.4452 0.136 Uiso 0.64(5) 1 calc R U P A 1
H15B H -0.3009 0.3488 -0.3978 0.136 Uiso 0.64(5) 1 calc R U P A 1
H15C H -0.3357 0.3418 -0.5117 0.136 Uiso 0.64(5) 1 calc R U P A 1
C16 C -0.5810(15) 0.3514(9) -0.5912(11) 0.095(6) Uani 1 1 d . . . . .
H16A H -0.5954 0.3028 -0.6351 0.142 Uiso 1 1 calc R U . . .
H16B H -0.5305 0.3882 -0.6025 0.142 Uiso 1 1 calc R U . . .
H16C H -0.6433 0.3838 -0.6021 0.142 Uiso 1 1 calc R U . . .
C17 C -0.5079(11) 0.4121(10) -0.3945(9) 0.082(6) Uani 1 1 d D U . . .
H17 H -0.4635 0.4496 -0.4167 0.099 Uiso 1 1 calc R U . . .
C18 C -0.6093(12) 0.4615(10) -0.4111(12) 0.107(7) Uani 1 1 d D U . . .
H18A H -0.6434 0.4723 -0.4796 0.160 Uiso 1 1 calc R U . . .
H18B H -0.5944 0.5158 -0.3767 0.160 Uiso 1 1 calc R U . . .
H18C H -0.6533 0.4272 -0.3875 0.160 Uiso 1 1 calc R U . . .
C19 C -0.4523(15) 0.3960(12) -0.2845(9) 0.121(8) Uani 1 1 d D . . . .
H19A H -0.5024 0.3901 -0.2536 0.181 Uiso 1 1 calc R U . . .
H19B H -0.4077 0.4443 -0.2563 0.181 Uiso 1 1 calc R U . . .
H19C H -0.4121 0.3438 -0.2751 0.181 Uiso 1 1 calc R U . . .
P1 P -0.9828(12) 0.2632(12) -0.5760(15) 0.068(2) Uani 0.613(15) 1 d D U P B 1
C1 C -0.869(2) 0.4148(15) -0.5476(17) 0.104(9) Uani 0.613(15) 1 d D U P B 1
H1A H -0.9017 0.4251 -0.5006 0.156 Uiso 0.613(15) 1 calc R U P B 1
H1B H -0.8621 0.4689 -0.5772 0.156 Uiso 0.613(15) 1 calc R U P B 1
H1C H -0.8025 0.3895 -0.5157 0.156 Uiso 0.613(15) 1 calc R U P B 1
C2 C -0.9365(17) 0.3523(13) -0.6269(16) 0.078(5) Uani 0.613(15) 1 d D U P B 1
H2 H -0.8930 0.3284 -0.6607 0.094 Uiso 0.613(15) 1 calc R U P B 1
C3 C -1.022(2) 0.4070(16) -0.7012(19) 0.103(8) Uani 0.613(15) 1 d D U P B 1
H3A H -1.0694 0.3691 -0.7477 0.154 Uiso 0.613(15) 1 calc R U P B 1
H3B H -0.9910 0.4457 -0.7346 0.154 Uiso 0.613(15) 1 calc R U P B 1
H3C H -1.0574 0.4401 -0.6677 0.154 Uiso 0.613(15) 1 calc R U P B 1
C4 C -1.065(2) 0.1375(15) -0.7133(17) 0.085(7) Uani 0.613(15) 1 d D U P B 1
H4A H -1.0465 0.1649 -0.7635 0.128 Uiso 0.613(15) 1 calc R U P B 1
H4B H -1.1221 0.0988 -0.7425 0.128 Uiso 0.613(15) 1 calc R U P B 1
H4C H -1.0073 0.1052 -0.6709 0.128 Uiso 0.613(15) 1 calc R U P B 1
C5 C -1.153(2) 0.1591(18) -0.5955(17) 0.096(8) Uani 0.613(15) 1 d D U P B 1
H5A H -1.1127 0.1095 -0.5638 0.145 Uiso 0.613(15) 1 calc R U P B 1
H5B H -1.2191 0.1403 -0.6390 0.145 Uiso 0.613(15) 1 calc R U P B 1
H5C H -1.1612 0.1975 -0.5473 0.145 Uiso 0.613(15) 1 calc R U P B 1
C6 C -1.0963(18) 0.2074(14) -0.6539(16) 0.079(4) Uani 0.613(15) 1 d D U P B 1
H6 H -1.1434 0.2491 -0.6984 0.095 Uiso 0.613(15) 1 calc R U P B 1
C7 C -1.029(3) 0.3307(17) -0.496(2) 0.084(8) Uani 0.613(15) 1 d D U P B 1
H7A H -0.9750 0.3700 -0.4596 0.127 Uiso 0.613(15) 1 calc R U P B 1
H7B H -1.0469 0.2939 -0.4516 0.127 Uiso 0.613(15) 1 calc R U P B 1
H7C H -1.0881 0.3632 -0.5349 0.127 Uiso 0.613(15) 1 calc R U P B 1
P1A P -0.9851(17) 0.2608(19) -0.578(2) 0.071(3) Uani 0.387(15) 1 d D U P B 2
C1A C -0.850(2) 0.381(2) -0.618(3) 0.098(10) Uani 0.387(15) 1 d D U P B 2
H1AA H -0.8303 0.4052 -0.6688 0.147 Uiso 0.387(15) 1 calc R U P B 2
H1AB H -0.7937 0.3494 -0.5731 0.147 Uiso 0.387(15) 1 calc R U P B 2
H1AC H -0.8692 0.4277 -0.5834 0.147 Uiso 0.387(15) 1 calc R U P B 2
C2A C -0.943(2) 0.3202(18) -0.662(2) 0.078(5) Uani 0.387(15) 1 d D U P B 2
H2A H -0.9123 0.2738 -0.6887 0.094 Uiso 0.387(15) 1 calc R U P B 2
C3A C -1.018(3) 0.362(3) -0.756(2) 0.095(10) Uani 0.387(15) 1 d D U P B 2
H3AA H -1.0151 0.3303 -0.8120 0.142 Uiso 0.387(15) 1 calc R U P B 2
H3AB H -0.9978 0.4212 -0.7603 0.142 Uiso 0.387(15) 1 calc R U P B 2
H3AC H -1.0867 0.3603 -0.7558 0.142 Uiso 0.387(15) 1 calc R U P B 2
C4A C -1.052(3) 0.187(3) -0.764(2) 0.085(8) Uani 0.387(15) 1 d D U P B 2
H4AA H -0.9928 0.1490 -0.7392 0.128 Uiso 0.387(15) 1 calc R U P B 2
H4AB H -1.0329 0.2380 -0.7908 0.128 Uiso 0.387(15) 1 calc R U P B 2
H4AC H -1.1064 0.1572 -0.8131 0.128 Uiso 0.387(15) 1 calc R U P B 2
C5A C -1.143(3) 0.136(2) -0.652(3) 0.091(8) Uani 0.387(15) 1 d D U P B 2
H5AA H -1.1553 0.0911 -0.7004 0.136 Uiso 0.387(15) 1 calc R U P B 2
H5AB H -1.2074 0.1552 -0.6488 0.136 Uiso 0.387(15) 1 calc R U P B 2
H5AC H -1.1004 0.1132 -0.5895 0.136 Uiso 0.387(15) 1 calc R U P B 2
C6A C -1.088(2) 0.213(2) -0.6793(19) 0.075(5) Uani 0.387(15) 1 d D U P B 2
H6A H -1.1396 0.2582 -0.7051 0.091 Uiso 0.387(15) 1 calc R U P B 2
C7A C -1.058(4) 0.288(3) -0.498(3) 0.074(8) Uani 0.387(15) 1 d D U P B 2
H7AA H -1.0894 0.2369 -0.4842 0.111 Uiso 0.387(15) 1 calc R U P B 2
H7AB H -1.1098 0.3305 -0.5293 0.111 Uiso 0.387(15) 1 calc R U P B 2
H7AC H -1.0110 0.3120 -0.4374 0.111 Uiso 0.387(15) 1 calc R U P B 2
C14A C -0.400(2) 0.283(4) -0.432(4) 0.079(6) Uani 0.36(5) 1 d D U P A 2
H14A H -0.3777 0.2610 -0.3651 0.094 Uiso 0.36(5) 1 calc R U P A 2
C13A C -0.404(6) 0.209(4) -0.499(5) 0.081(8) Uani 0.36(5) 1 d D U P A 2
H13D H -0.4707 0.1816 -0.5183 0.122 Uiso 0.36(5) 1 calc R U P A 2
H13E H -0.3519 0.1669 -0.4653 0.122 Uiso 0.36(5) 1 calc R U P A 2
H13F H -0.3918 0.2295 -0.5555 0.122 Uiso 0.36(5) 1 calc R U P A 2
C15A C -0.327(4) 0.357(5) -0.436(4) 0.090(10) Uani 0.36(5) 1 d D U P A 2
H15D H -0.3474 0.3787 -0.5013 0.135 Uiso 0.36(5) 1 calc R U P A 2
H15E H -0.2579 0.3352 -0.4156 0.135 Uiso 0.36(5) 1 calc R U P A 2
H15F H -0.3308 0.4029 -0.3929 0.135 Uiso 0.36(5) 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
I1 Mg1 2.706(5) . ?
P2 N3 1.586(12) . ?
P2 C14 1.783(18) . ?
P2 C16 1.787(13) . ?
P2 C17 1.828(15) . ?
P2 C14A 1.78(2) . ?
Mg1 N1 2.009(13) . ?
Mg1 N2 2.112(12) . ?
Mg1 N3 2.025(12) . ?
N1 C8 1.485(15) . ?
N1 P1 1.596(15) . ?
N1 P1A 1.60(2) . ?
N2 C9 1.440(17) . ?
N2 C10 1.512(16) . ?
N2 C11 1.454(17) . ?
N3 C12 1.500(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5398(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.475(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.5397(15) . ?
C14 H14 0.9800 . ?
C14 C15 1.5399(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.5398(14) . ?
C17 C19 1.5396(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P1 C2 1.79(2) . ?
P1 C6 1.800(18) . ?
P1 C7 1.841(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5400(15) . ?
C2 H2 0.9800 . ?
C2 C3 1.5397(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C6 1.5399(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.5400(14) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
P1A C2A 1.79(2) . ?
P1A C6A 1.81(2) . ?
P1A C7A 1.85(2) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.5398(14) . ?
C2A H2A 0.9800 . ?
C2A C3A 1.5398(15) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C6A 1.5399(16) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A C6A 1.5400(14) . ?
C6A H6A 0.9800 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C14A H14A 0.9800 . ?
C14A C13A 1.50(2) . ?
C14A C15A 1.53(2) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?

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
N3 P2 C14 110.1(10) . . ?
N3 P2 C16 108.2(7) . . ?
N3 P2 C17 116.4(7) . . ?
N3 P2 C14A 120.4(18) . . ?
C14 P2 C16 105.7(12) . . ?
C14 P2 C17 111.5(11) . . ?
C16 P2 C17 104.2(7) . . ?
C14A P2 C16 111(2) . . ?
C14A P2 C17 95(2) . . ?
N1 Mg1 I1 115.5(4) . . ?
N1 Mg1 N2 85.0(5) . . ?
N1 Mg1 N3 126.0(5) . . ?
N2 Mg1 I1 117.0(4) . . ?
N3 Mg1 I1 116.1(4) . . ?
N3 Mg1 N2 85.4(5) . . ?
C8 N1 Mg1 111.0(8) . . ?
C8 N1 P1 117.7(12) . . ?
C8 N1 P1A 117.0(15) . . ?
P1 N1 Mg1 131.1(9) . . ?
P1A N1 Mg1 131.6(13) . . ?
C9 N2 Mg1 103.0(9) . . ?
C9 N2 C10 111.8(14) . . ?
C9 N2 C11 111.2(12) . . ?
C10 N2 Mg1 116.5(9) . . ?
C11 N2 Mg1 104.4(10) . . ?
C11 N2 C10 109.6(12) . . ?
P2 N3 Mg1 137.4(7) . . ?
C12 N3 P2 114.5(9) . . ?
C12 N3 Mg1 107.8(9) . . ?
N1 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
N1 C8 C9 106.6(11) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
N2 C9 C8 111.7(13) . . ?
N2 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
N2 C11 C12 113.5(13) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
N3 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C11 C12 N3 108.6(12) . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
P2 C14 H14 105.2 . . ?
C13 C14 P2 115.3(19) . . ?
C13 C14 H14 105.2 . . ?
C13 C14 C15 105(2) . . ?
C15 C14 P2 119.4(17) . . ?
C15 C14 H14 105.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17 107.6 . . ?
C18 C17 P2 110.5(10) . . ?
C18 C17 H17 107.6 . . ?
C19 C17 P2 113.8(12) . . ?
C19 C17 H17 107.6 . . ?
C19 C17 C18 109.5(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 P1 C2 106.7(12) . . ?
N1 P1 C6 115.9(15) . . ?
N1 P1 C7 115.3(15) . . ?
C2 P1 C6 117.7(13) . . ?
C2 P1 C7 95.2(17) . . ?
C6 P1 C7 104.5(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
P1 C2 H2 107.5 . . ?
C1 C2 P1 112.0(18) . . ?
C1 C2 H2 107.5 . . ?
C3 C2 P1 114.6(17) . . ?
C3 C2 C1 107.3(15) . . ?
C3 C2 H2 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
P1 C6 H6 109.6 . . ?
C4 C6 P1 109.5(19) . . ?
C4 C6 C5 106.1(19) . . ?
C4 C6 H6 109.6 . . ?
C5 C6 P1 112.3(18) . . ?
C5 C6 H6 109.6 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 P1A C2A 102.1(17) . . ?
N1 P1A C6A 119(2) . . ?
N1 P1A C7A 111(2) . . ?
C2A P1A C6A 89.7(19) . . ?
C2A P1A C7A 135(3) . . ?
C6A P1A C7A 100(2) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
P1A C2A H2A 101.3 . . ?
C1A C2A P1A 117(2) . . ?
C1A C2A H2A 101.3 . . ?
C3A C2A P1A 124(2) . . ?
C3A C2A C1A 108.6(18) . . ?
C3A C2A H2A 101.3 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C4A H4AA 109.5 . . ?
C6A C4A H4AB 109.5 . . ?
C6A C4A H4AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
P1A C6A H6A 106.3 . . ?
C4A C6A P1A 112(3) . . ?
C4A C6A H6A 106.3 . . ?
C5A C6A P1A 115(2) . . ?
C5A C6A C4A 110(3) . . ?
C5A C6A H6A 106.3 . . ?
P1A C7A H7AA 109.5 . . ?
P1A C7A H7AB 109.5 . . ?
P1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P2 C14A H14A 108.3 . . ?
C13A C14A P2 102(4) . . ?
C13A C14A H14A 108.3 . . ?
C13A C14A C15A 114(4) . . ?
C15A C14A P2 115(3) . . ?
C15A C14A H14A 108.3 . . ?
C14A C13A H13D 109.5 . . ?
C14A C13A H13E 109.5 . . ?
C14A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?

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
P2 N3 C12 C11 -137.7(12) . . . . ?
Mg1 N1 C8 C9 30.0(15) . . . . ?
Mg1 N1 P1 C2 -22(2) . . . . ?
Mg1 N1 P1 C6 110.8(15) . . . . ?
Mg1 N1 P1 C7 -126.7(14) . . . . ?
Mg1 N1 P1A C2A -3(3) . . . . ?
Mg1 N1 P1A C6A 94(2) . . . . ?
Mg1 N1 P1A C7A -151.6(18) . . . . ?
Mg1 N2 C9 C8 46.2(14) . . . . ?
Mg1 N2 C11 C12 37.4(15) . . . . ?
Mg1 N3 C12 C11 37.4(15) . . . . ?
N1 C8 C9 N2 -52.8(18) . . . . ?
N1 P1 C2 C1 -70(2) . . . . ?
N1 P1 C2 C3 167.4(17) . . . . ?
N1 P1 C6 C4 -43(2) . . . . ?
N1 P1 C6 C5 75(2) . . . . ?
N1 P1A C2A C1A -62(3) . . . . ?
N1 P1A C2A C3A 159(3) . . . . ?
N1 P1A C6A C4A -62(3) . . . . ?
N1 P1A C6A C5A 64(3) . . . . ?
N2 C11 C12 N3 -51.9(18) . . . . ?
N3 P2 C14 C13 61(2) . . . . ?
N3 P2 C14 C15 -172.0(17) . . . . ?
N3 P2 C17 C18 -55.4(13) . . . . ?
N3 P2 C17 C19 68.2(14) . . . . ?
N3 P2 C14A C13A 64(4) . . . . ?
N3 P2 C14A C15A -171(3) . . . . ?
C8 N1 P1 C2 163.5(13) . . . . ?
C8 N1 P1 C6 -63.3(19) . . . . ?
C8 N1 P1 C7 59.2(19) . . . . ?
C8 N1 P1A C2A -174.6(17) . . . . ?
C8 N1 P1A C6A -78(3) . . . . ?
C8 N1 P1A C7A 37(3) . . . . ?
C9 N2 C11 C12 -72.9(17) . . . . ?
C10 N2 C9 C8 -79.7(16) . . . . ?
C10 N2 C11 C12 162.9(13) . . . . ?
C11 N2 C9 C8 157.4(13) . . . . ?
C14 P2 N3 Mg1 -109.4(14) . . . . ?
C14 P2 N3 C12 63.6(15) . . . . ?
C14 P2 C17 C18 177.2(13) . . . . ?
C14 P2 C17 C19 -59.2(17) . . . . ?
C14 P2 C14A C13A 9(7) . . . . ?
C14 P2 C14A C15A 134(11) . . . . ?
C16 P2 N3 Mg1 5.7(14) . . . . ?
C16 P2 N3 C12 178.7(11) . . . . ?
C16 P2 C14 C13 -55(2) . . . . ?
C16 P2 C14 C15 71(2) . . . . ?
C16 P2 C17 C18 63.6(13) . . . . ?
C16 P2 C17 C19 -172.7(15) . . . . ?
C16 P2 C14A C13A -64(4) . . . . ?
C16 P2 C14A C15A 60(4) . . . . ?
C17 P2 N3 Mg1 122.5(10) . . . . ?
C17 P2 N3 C12 -64.5(13) . . . . ?
C17 P2 C14 C13 -168(2) . . . . ?
C17 P2 C14 C15 -41(2) . . . . ?
C17 P2 C14A C13A -171(3) . . . . ?
C17 P2 C14A C15A -47(4) . . . . ?
P1 N1 C8 C9 -154.7(14) . . . . ?
P1 N1 P1A C2A 74(60) . . . . ?
P1 N1 P1A C6A 170(62) . . . . ?
P1 N1 P1A C7A -75(60) . . . . ?
C2 P1 C6 C4 85(2) . . . . ?
C2 P1 C6 C5 -157.2(19) . . . . ?
C6 P1 C2 C1 157.7(18) . . . . ?
C6 P1 C2 C3 35(2) . . . . ?
C7 P1 C2 C1 48(2) . . . . ?
C7 P1 C2 C3 -74(2) . . . . ?
C7 P1 C6 C4 -170.8(18) . . . . ?
C7 P1 C6 C5 -53(2) . . . . ?
P1A N1 C8 C9 -156.6(17) . . . . ?
P1A N1 P1 C2 -127(61) . . . . ?
P1A N1 P1 C6 6(59) . . . . ?
P1A N1 P1 C7 128(60) . . . . ?
C2A P1A C6A C4A 41(3) . . . . ?
C2A P1A C6A C5A 168(3) . . . . ?
C6A P1A C2A C1A 179(3) . . . . ?
C6A P1A C2A C3A 39(4) . . . . ?
C7A P1A C2A C1A 75(4) . . . . ?
C7A P1A C2A C3A -64(5) . . . . ?
C7A P1A C6A C4A 177(3) . . . . ?
C7A P1A C6A C5A -56(3) . . . . ?
C14A P2 N3 Mg1 -124(2) . . . . ?
C14A P2 N3 C12 49(3) . . . . ?
C14A P2 C14 C13 -167(10) . . . . ?
C14A P2 C14 C15 -41(8) . . . . ?
C14A P2 C17 C18 177(2) . . . . ?
C14A P2 C17 C19 -59(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.04(4)
2 -0.04(4)

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2249842'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H82 Mg2 N8 Na2 P4'
_chemical_formula_sum            'C34 H82 Mg2 N8 Na2 P4'
_chemical_formula_weight         821.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1475 0.1378 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9772(6)
_cell_length_b                   15.3074(7)
_cell_length_c                   13.8680(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.657(3)
_cell_angle_gamma                90
_cell_volume                     2503.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45.569
_cell_measurement_theta_min      3.412
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1357 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.8959. 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    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.961
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2561
_reflns_number_total             4588
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.032
_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)+(0.0671P)²+0.4758P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          
;
 ?
;
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C8(H8A,H8B), C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C4(H4C,H4D,H4E), C14(H14A,H14B,H14C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.32839(8) 0.62865(6) 0.25286(7) 0.0413(3) Uani 1 1 d . . . . .
P2 P 0.29413(8) 0.51642(6) 0.62936(7) 0.0409(3) Uani 1 1 d . . . . .
Mg1 Mg 0.34840(10) 0.66112(7) 0.48872(8) 0.0349(3) Uani 1 1 d . . . . .
Na1 Na 0.49153(13) 0.47177(10) 0.59887(12) 0.0588(5) Uani 1 1 d . . . . .
N1 N 0.2869(2) 0.68460(17) 0.3317(2) 0.0386(7) Uani 1 1 d . . . . .
N2 N 0.2511(3) 0.77893(18) 0.4847(2) 0.0440(8) Uani 1 1 d . . . . .
N3 N 0.2684(2) 0.61405(18) 0.5740(2) 0.0433(8) Uani 1 1 d . . . . .
N4 N 0.5097(3) 0.6174(2) 0.5455(3) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.3105(3) 0.5237(3) 0.7688(3) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.3319 0.4638 0.7995 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1638(3) 0.4498(2) 0.5678(3) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.1010 0.4791 0.5795 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2076(3) 0.7583(2) 0.2939(3) 0.0490(10) Uani 1 1 d . . . . .
H11A H 0.1287 0.7369 0.2686 0.059 Uiso 1 1 calc R U . . .
H11B H 0.2161 0.7875 0.2339 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2320(3) 0.8230(2) 0.3838(3) 0.0527(11) Uani 1 1 d . . . . .
H10A H 0.3000 0.8576 0.3935 0.063 Uiso 1 1 calc R U . . .
H10B H 0.1672 0.8637 0.3648 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1479(3) 0.7360(2) 0.4808(3) 0.0562(11) Uani 1 1 d . . . . .
H8A H 0.1092 0.7060 0.4116 0.067 Uiso 1 1 calc R U . . .
H8B H 0.0956 0.7809 0.4861 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3828(3) 0.7081(3) 0.1832(3) 0.0518(11) Uani 1 1 d . . . . .
H16 H 0.3203 0.7491 0.1410 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1743(3) 0.6700(3) 0.5698(3) 0.0559(11) Uani 1 1 d . . . . .
H7A H 0.1958 0.7007 0.6383 0.067 Uiso 1 1 calc R U . . .
H7B H 0.1065 0.6339 0.5568 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2024(3) 0.5821(3) 0.1402(3) 0.0570(11) Uani 1 1 d . . . . .
H13 H 0.2324 0.5405 0.1025 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1321(3) 0.4448(3) 0.4482(3) 0.0655(13) Uani 1 1 d . . . . .
H5A H 0.1149 0.5035 0.4175 0.098 Uiso 1 1 calc R U . . .
H5B H 0.0654 0.4073 0.4142 0.098 Uiso 1 1 calc R U . . .
H5C H 0.1958 0.4203 0.4365 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2076(4) 0.5507(3) 0.7888(3) 0.0675(13) Uani 1 1 d . . . . .
H2A H 0.1839 0.6098 0.7611 0.101 Uiso 1 1 calc R U . . .
H2B H 0.2278 0.5499 0.8652 0.101 Uiso 1 1 calc R U . . .
H2C H 0.1452 0.5098 0.7529 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1811(4) 0.3579(3) 0.6152(3) 0.0711(14) Uani 1 1 d . . . . .
H4C H 0.2479 0.3313 0.6112 0.107 Uiso 1 1 calc R U . . .
H4D H 0.1141 0.3222 0.5752 0.107 Uiso 1 1 calc R U . . .
H4E H 0.1924 0.3613 0.6895 0.107 Uiso 1 1 calc R U . . .
C14 C 0.1237(4) 0.6441(3) 0.0567(3) 0.0757(14) Uani 1 1 d . . . . .
H14A H 0.0854 0.6821 0.0885 0.114 Uiso 1 1 calc R U . . .
H14B H 0.0669 0.6104 -0.0013 0.114 Uiso 1 1 calc R U . . .
H14C H 0.1677 0.6800 0.0289 0.114 Uiso 1 1 calc R U . . .
C12 C 0.1361(4) 0.5268(3) 0.1878(4) 0.0732(14) Uani 1 1 d . . . . .
H12A H 0.1881 0.4863 0.2404 0.110 Uiso 1 1 calc R U . . .
H12B H 0.0769 0.4937 0.1313 0.110 Uiso 1 1 calc R U . . .
H12C H 0.1012 0.5653 0.2222 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4788(4) 0.7599(3) 0.2658(3) 0.0747(14) Uani 1 1 d . . . . .
H15A H 0.4499 0.7930 0.3099 0.112 Uiso 1 1 calc R U . . .
H15B H 0.5101 0.8005 0.2302 0.112 Uiso 1 1 calc R U . . .
H15C H 0.5384 0.7198 0.3107 0.112 Uiso 1 1 calc R U . . .
C1 C 0.4121(4) 0.5825(3) 0.8308(3) 0.0775(14) Uani 1 1 d . . . . .
H1A H 0.4803 0.5583 0.8273 0.116 Uiso 1 1 calc R U . . .
H1B H 0.4230 0.5857 0.9051 0.116 Uiso 1 1 calc R U . . .
H1C H 0.3979 0.6412 0.7998 0.116 Uiso 1 1 calc R U . . .
C9 C 0.2957(4) 0.8414(3) 0.5747(3) 0.0778(15) Uani 1 1 d . . . . .
H9A H 0.3155 0.8099 0.6415 0.117 Uiso 1 1 calc R U . . .
H9B H 0.2376 0.8853 0.5665 0.117 Uiso 1 1 calc R U . . .
H9C H 0.3633 0.8704 0.5753 0.117 Uiso 1 1 calc R U . . .
C17 C 0.4230(4) 0.6610(3) 0.1082(3) 0.0823(15) Uani 1 1 d . . . . .
H17A H 0.4819 0.6186 0.1484 0.124 Uiso 1 1 calc R U . . .
H17B H 0.4539 0.7036 0.0746 0.124 Uiso 1 1 calc R U . . .
H17C H 0.3589 0.6304 0.0535 0.124 Uiso 1 1 calc R U . . .
H4A H 0.552(3) 0.623(2) 0.617(3) 0.054(12) Uiso 1 1 d . . . . .
H4B H 0.553(3) 0.646(3) 0.530(3) 0.063(16) 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 Na1 2.8360(17) 3_666 ?
P1 N1 1.646(3) . ?
P1 C16 1.864(4) . ?
P1 C13 1.868(4) . ?
P2 Na1 2.8482(18) . ?
P2 N3 1.649(3) . ?
P2 C3 1.858(4) . ?
P2 C6 1.851(4) . ?
Mg1 N1 2.015(3) . ?
Mg1 N2 2.189(3) . ?
Mg1 N3 2.006(3) . ?
Mg1 N4 2.018(4) . ?
Na1 P1 2.8359(17) 3_666 ?
Na1 Mg1 3.4689(18) 3_666 ?
Na1 N4 2.418(4) 3_666 ?
Na1 N4 2.391(4) . ?
Na1 H4A 2.42(4) . ?
N1 C11 1.469(4) . ?
N2 C10 1.478(4) . ?
N2 C8 1.472(5) . ?
N2 C9 1.484(4) . ?
N3 C7 1.472(4) . ?
N4 Na1 2.418(4) 3_666 ?
N4 H4A 0.92(4) . ?
N4 H4B 0.80(4) . ?
C3 H3 1.0000 . ?
C3 C2 1.530(5) . ?
C3 C1 1.531(5) . ?
C6 H6 1.0000 . ?
C6 C5 1.536(5) . ?
C6 C4 1.529(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.520(5) . ?
C16 H16 1.0000 . ?
C16 C15 1.518(5) . ?
C16 C17 1.525(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.517(5) . ?
C13 C12 1.538(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
N1 P1 Na1 101.50(11) . 3_666 ?
N1 P1 C16 107.70(16) . . ?
N1 P1 C13 109.82(17) . . ?
C16 P1 Na1 110.69(13) . 3_666 ?
C16 P1 C13 101.78(18) . . ?
C13 P1 Na1 124.65(13) . 3_666 ?
N3 P2 Na1 99.72(11) . . ?
N3 P2 C3 110.06(17) . . ?
N3 P2 C6 108.42(16) . . ?
C3 P2 Na1 116.69(13) . . ?
C6 P2 Na1 120.32(13) . . ?
C6 P2 C3 101.44(17) . . ?
N1 Mg1 N2 82.05(11) . . ?
N1 Mg1 N4 111.08(15) . . ?
N3 Mg1 N1 129.26(13) . . ?
N3 Mg1 N2 82.84(12) . . ?
N3 Mg1 N4 111.00(16) . . ?
N4 Mg1 N2 140.94(14) . . ?
P1 Na1 P2 122.86(6) 3_666 . ?
P1 Na1 Mg1 60.22(4) 3_666 3_666 ?
P1 Na1 H4A 108.1(9) 3_666 . ?
P2 Na1 Mg1 154.12(7) . 3_666 ?
P2 Na1 H4A 91.4(9) . . ?
Mg1 Na1 H4A 112.6(9) 3_666 . ?
N4 Na1 P1 124.88(11) . 3_666 ?
N4 Na1 P1 90.77(10) 3_666 3_666 ?
N4 Na1 P2 124.25(11) 3_666 . ?
N4 Na1 P2 91.89(10) . . ?
N4 Na1 Mg1 106.72(11) . 3_666 ?
N4 Na1 Mg1 34.62(9) 3_666 3_666 ?
N4 Na1 N4 103.73(12) . 3_666 ?
N4 Na1 H4A 121.2(9) 3_666 . ?
N4 Na1 H4A 22.0(8) . . ?
P1 N1 Mg1 122.23(15) . . ?
C11 N1 P1 122.5(2) . . ?
C11 N1 Mg1 115.1(2) . . ?
C10 N2 Mg1 105.5(2) . . ?
C10 N2 C9 110.7(3) . . ?
C8 N2 Mg1 98.0(2) . . ?
C8 N2 C10 112.2(3) . . ?
C8 N2 C9 110.4(3) . . ?
C9 N2 Mg1 119.4(3) . . ?
P2 N3 Mg1 123.05(16) . . ?
C7 N3 P2 123.4(2) . . ?
C7 N3 Mg1 113.1(2) . . ?
Mg1 N4 Na1 102.13(16) . . ?
Mg1 N4 Na1 102.50(15) . 3_666 ?
Mg1 N4 H4A 116(2) . . ?
Mg1 N4 H4B 116(3) . . ?
Na1 N4 Na1 76.27(12) . 3_666 ?
Na1 N4 H4A 81(2) . . ?
Na1 N4 H4A 138(2) 3_666 . ?
Na1 N4 H4B 81(3) 3_666 . ?
Na1 N4 H4B 139(3) . . ?
H4A N4 H4B 95(4) . . ?
P2 C3 H3 106.2 . . ?
C2 C3 P2 118.4(3) . . ?
C2 C3 H3 106.2 . . ?
C2 C3 C1 110.5(3) . . ?
C1 C3 P2 108.5(3) . . ?
C1 C3 H3 106.2 . . ?
P2 C6 H6 109.1 . . ?
C5 C6 P2 107.9(3) . . ?
C5 C6 H6 109.1 . . ?
C4 C6 P2 111.5(3) . . ?
C4 C6 H6 109.1 . . ?
C4 C6 C5 110.1(3) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
N1 C11 C10 109.4(3) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N2 C10 C11 112.1(3) . . ?
N2 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C7 111.9(3) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
P1 C16 H16 108.8 . . ?
C15 C16 P1 108.6(3) . . ?
C15 C16 H16 108.8 . . ?
C15 C16 C17 110.8(4) . . ?
C17 C16 P1 110.9(3) . . ?
C17 C16 H16 108.8 . . ?
N3 C7 C8 108.8(3) . . ?
N3 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
P1 C13 H13 106.5 . . ?
C14 C13 P1 118.4(3) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C12 110.7(4) . . ?
C12 C13 P1 107.6(3) . . ?
C12 C13 H13 106.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C4 H4C 109.5 . . ?
C6 C4 H4D 109.5 . . ?
C6 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
P1 N1 C11 C10 -150.5(3) . . . . ?
P2 N3 C7 C8 -158.7(3) . . . . ?
Mg1 N1 C11 C10 26.2(4) . . . . ?
Mg1 N2 C10 C11 38.8(4) . . . . ?
Mg1 N2 C8 C7 53.0(3) . . . . ?
Mg1 N3 C7 C8 13.4(4) . . . . ?
Na1 P1 N1 Mg1 -7.56(19) 3_666 . . . ?
Na1 P1 N1 C11 168.9(3) 3_666 . . . ?
Na1 P1 C16 C15 -52.1(3) 3_666 . . . ?
Na1 P1 C16 C17 69.9(3) 3_666 . . . ?
Na1 P1 C13 C14 -169.5(3) 3_666 . . . ?
Na1 P1 C13 C12 64.1(3) 3_666 . . . ?
Na1 P2 N3 Mg1 10.4(2) . . . . ?
Na1 P2 N3 C7 -178.3(3) . . . . ?
Na1 P2 C3 C2 177.8(3) . . . . ?
Na1 P2 C3 C1 50.8(3) . . . . ?
Na1 P2 C6 C5 -54.7(3) . . . . ?
Na1 P2 C6 C4 66.3(3) . . . . ?
N1 P1 C16 C15 58.1(3) . . . . ?
N1 P1 C16 C17 -179.9(3) . . . . ?
N1 P1 C13 C14 70.0(4) . . . . ?
N1 P1 C13 C12 -56.3(3) . . . . ?
N1 C11 C10 N2 -44.0(4) . . . . ?
N2 C8 C7 N3 -48.0(4) . . . . ?
N3 P2 C3 C2 65.2(3) . . . . ?
N3 P2 C3 C1 -61.8(3) . . . . ?
N3 P2 C6 C5 59.0(3) . . . . ?
N3 P2 C6 C4 180.0(3) . . . . ?
C3 P2 N3 Mg1 133.58(19) . . . . ?
C3 P2 N3 C7 -55.1(3) . . . . ?
C3 P2 C6 C5 174.8(3) . . . . ?
C3 P2 C6 C4 -64.2(3) . . . . ?
C6 P2 N3 Mg1 -116.3(2) . . . . ?
C6 P2 N3 C7 55.0(3) . . . . ?
C6 P2 C3 C2 -49.5(3) . . . . ?
C6 P2 C3 C1 -176.4(3) . . . . ?
C10 N2 C8 C7 163.4(3) . . . . ?
C8 N2 C10 C11 -66.8(4) . . . . ?
C16 P1 N1 Mg1 -123.9(2) . . . . ?
C16 P1 N1 C11 52.5(3) . . . . ?
C16 P1 C13 C14 -43.9(4) . . . . ?
C16 P1 C13 C12 -170.2(3) . . . . ?
C13 P1 N1 Mg1 126.1(2) . . . . ?
C13 P1 N1 C11 -57.5(3) . . . . ?
C13 P1 C16 C15 173.5(3) . . . . ?
C13 P1 C16 C17 -64.5(3) . . . . ?
C9 N2 C10 C11 169.3(3) . . . . ?
C9 N2 C8 C7 -72.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2272229'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-06-25 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-06-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H78 Cu2 I2 Mg2 N6 P4, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H85 Cu2 I2 Mg2 N6 P4'
_chemical_formula_weight         1167.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   23.6804(7)
_cell_length_b                   63.6047(17)
_cell_length_c                   13.9335(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20986.4(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.90
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.254
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    11.801
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1520 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.6228.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.992
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8780
_reflns_number_total             9212
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0195P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0440
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(3)
 0.026(3)
2. 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
3. Restrained distances
 C6-C5 = C5-C4 = C4-C3 = C3-C2 = C2-C1
 1.52 with sigma of 0.02
 C6-C4 = C3-C1
 2.53 with sigma of 0.04
 C5-C3 = C4-C2
 2.54 with sigma of 0.04
 C6-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2 \\sim C2-C1
 with sigma of 0.02
 C6-C4 \\sim C4-C2 \\sim C5-C3 \\sim C3-C1
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
7.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12), C20(H20), C23(H23), C26(H26), C29(H29), C37(H37), C40(H40)
7.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C2(H2A,H2B), C3(H3A,
 H3B), C4(H4A,H4B), C5(H5A,H5B)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C1(H1A,H1B,H1C),
  C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.63342(2) 0.41666(2) 0.47809(2) 0.02683(6) Uani 1 1 d . . . . .
I2 I 0.53422(2) 0.46377(2) 0.58417(2) 0.04618(9) Uani 1 1 d . . . . .
Cu1 Cu 0.58126(2) 0.43373(2) 0.31953(4) 0.02550(12) Uani 1 1 d . . . . .
Cu2 Cu 0.64770(2) 0.42043(2) 0.67554(4) 0.02523(12) Uani 1 1 d . . . . .
P1 P 0.71691(4) 0.44382(2) 0.68759(7) 0.0233(2) Uani 1 1 d . . . . .
P2 P 0.64283(4) 0.45845(2) 0.27672(7) 0.0248(2) Uani 1 1 d . . . . .
P4 P 0.58116(4) 0.39856(2) 0.72735(7) 0.02462(19) Uani 1 1 d . . . . .
P3 P 0.49719(4) 0.41806(2) 0.31511(7) 0.0253(2) Uani 1 1 d . . . . .
Mg2 Mg 0.50835(5) 0.42064(2) 0.55166(9) 0.0271(3) Uani 1 1 d . . . . .
Mg1 Mg 0.64561(5) 0.46638(2) 0.51061(8) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.70715(12) 0.46348(4) 0.6126(2) 0.0247(7) Uani 1 1 d . . . . .
N6 N 0.52189(12) 0.40242(5) 0.6696(2) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.65018(12) 0.47443(4) 0.3685(2) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.46981(13) 0.41561(5) 0.4230(3) 0.0341(8) Uani 1 1 d . . . . .
N2 N 0.66913(13) 0.49971(4) 0.5277(2) 0.0284(7) Uani 1 1 d . . . . .
N5 N 0.42024(13) 0.41688(5) 0.6021(2) 0.0378(8) Uani 1 1 d . . . . .
C7 C 0.80376(18) 0.43293(7) 0.5625(4) 0.0438(11) Uani 1 1 d . . . . .
H7A H 0.8415 0.4270 0.5536 0.066 Uiso 1 1 calc R U . . .
H7B H 0.8037 0.4476 0.5414 0.066 Uiso 1 1 calc R U . . .
H7C H 0.7764 0.4249 0.5246 0.066 Uiso 1 1 calc R U . . .
C8 C 0.78782(16) 0.43187(6) 0.6676(3) 0.0324(9) Uani 1 1 d . . . . .
H8 H 0.8164 0.4399 0.7056 0.039 Uiso 1 1 calc R U . . .
C9 C 0.78828(18) 0.40896(7) 0.7015(4) 0.0450(11) Uani 1 1 d . . . . .
H9A H 0.7634 0.4006 0.6604 0.068 Uiso 1 1 calc R U . . .
H9B H 0.7750 0.4082 0.7680 0.068 Uiso 1 1 calc R U . . .
H9C H 0.8268 0.4034 0.6977 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7436(2) 0.44066(7) 0.8865(3) 0.0474(12) Uani 1 1 d . . . . .
H10A H 0.7168 0.4289 0.8879 0.071 Uiso 1 1 calc R U . . .
H10B H 0.7431 0.4479 0.9485 0.071 Uiso 1 1 calc R U . . .
H10C H 0.7816 0.4353 0.8737 0.071 Uiso 1 1 calc R U . . .
C11 C 0.67369(19) 0.46813(7) 0.8351(3) 0.0464(11) Uani 1 1 d . . . . .
H11A H 0.6636 0.4778 0.7829 0.070 Uiso 1 1 calc R U . . .
H11B H 0.6808 0.4762 0.8938 0.070 Uiso 1 1 calc R U . . .
H11C H 0.6426 0.4583 0.8461 0.070 Uiso 1 1 calc R U . . .
C12 C 0.72683(17) 0.45593(6) 0.8078(3) 0.0320(9) Uani 1 1 d . . . . .
H12 H 0.7581 0.4664 0.8018 0.038 Uiso 1 1 calc R U . . .
C13 C 0.74275(16) 0.48216(6) 0.6234(3) 0.0311(9) Uani 1 1 d . . . . .
H13A H 0.7831 0.4781 0.6225 0.037 Uiso 1 1 calc R U . . .
H13B H 0.7347 0.4891 0.6856 0.037 Uiso 1 1 calc R U . . .
C14 C 0.73057(16) 0.49719(6) 0.5419(3) 0.0319(9) Uani 1 1 d . . . . .
H14A H 0.7477 0.5110 0.5562 0.038 Uiso 1 1 calc R U . . .
H14B H 0.7479 0.4918 0.4821 0.038 Uiso 1 1 calc R U . . .
C15 C 0.64377(19) 0.51185(7) 0.6060(3) 0.0433(11) Uani 1 1 d . . . . .
H15A H 0.6035 0.5139 0.5931 0.065 Uiso 1 1 calc R U . . .
H15B H 0.6625 0.5256 0.6107 0.065 Uiso 1 1 calc R U . . .
H15C H 0.6484 0.5042 0.6665 0.065 Uiso 1 1 calc R U . . .
C16 C 0.65690(18) 0.50977(6) 0.4347(3) 0.0346(9) Uani 1 1 d . . . . .
H16A H 0.6781 0.5232 0.4301 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6161 0.5131 0.4308 0.041 Uiso 1 1 calc R U . . .
C17 C 0.67317(17) 0.49562(6) 0.3515(3) 0.0344(9) Uani 1 1 d . . . . .
H17A H 0.6578 0.5014 0.2908 0.041 Uiso 1 1 calc R U . . .
H17B H 0.7148 0.4949 0.3459 0.041 Uiso 1 1 calc R U . . .
C18 C 0.75607(17) 0.44924(8) 0.3163(4) 0.0541(12) Uani 1 1 d . . . . .
H18A H 0.7440 0.4399 0.3682 0.081 Uiso 1 1 calc R U . . .
H18B H 0.7590 0.4636 0.3408 0.081 Uiso 1 1 calc R U . . .
H18C H 0.7929 0.4447 0.2921 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7081(2) 0.42609(8) 0.1960(4) 0.0582(14) Uani 1 1 d . . . . .
H19A H 0.7441 0.4219 0.1671 0.087 Uiso 1 1 calc R U . . .
H19B H 0.6783 0.4256 0.1473 0.087 Uiso 1 1 calc R U . . .
H19C H 0.6987 0.4164 0.2484 0.087 Uiso 1 1 calc R U . . .
C20 C 0.71314(15) 0.44853(7) 0.2356(3) 0.0385(10) Uani 1 1 d . . . . .
H20 H 0.7268 0.4579 0.1827 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6162(2) 0.46066(8) 0.0811(3) 0.0515(12) Uani 1 1 d . . . . .
H21A H 0.6538 0.4561 0.0605 0.077 Uiso 1 1 calc R U . . .
H21B H 0.5985 0.4689 0.0297 0.077 Uiso 1 1 calc R U . . .
H21C H 0.5929 0.4483 0.0952 0.077 Uiso 1 1 calc R U . . .
C22 C 0.56614(17) 0.48580(7) 0.1911(3) 0.0432(11) Uani 1 1 d . . . . .
H22A H 0.5353 0.4756 0.1964 0.065 Uiso 1 1 calc R U . . .
H22B H 0.5582 0.4955 0.1382 0.065 Uiso 1 1 calc R U . . .
H22C H 0.5694 0.4937 0.2512 0.065 Uiso 1 1 calc R U . . .
C23 C 0.62136(16) 0.47426(7) 0.1714(3) 0.0349(9) Uani 1 1 d . . . . .
H23 H 0.6513 0.4850 0.1596 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4313(2) 0.45352(7) 0.2903(4) 0.0500(12) Uani 1 1 d . . . . .
H24A H 0.4662 0.4615 0.3004 0.075 Uiso 1 1 calc R U . . .
H24B H 0.4132 0.4508 0.3523 0.075 Uiso 1 1 calc R U . . .
H24C H 0.4057 0.4616 0.2494 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4635(2) 0.43595(8) 0.1380(3) 0.0519(12) Uani 1 1 d . . . . .
H25A H 0.4354 0.4446 0.1047 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4667 0.4223 0.1059 0.078 Uiso 1 1 calc R U . . .
H25C H 0.5002 0.4431 0.1367 0.078 Uiso 1 1 calc R U . . .
C26 C 0.44518(16) 0.43266(6) 0.2417(3) 0.0329(9) Uani 1 1 d . . . . .
H26 H 0.4097 0.4242 0.2404 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5459(3) 0.39118(9) 0.1798(5) 0.0769(18) Uani 1 1 d . . . . .
H27A H 0.5823 0.3932 0.2119 0.115 Uiso 1 1 calc R U . . .
H27B H 0.5405 0.4022 0.1317 0.115 Uiso 1 1 calc R U . . .
H27C H 0.5453 0.3774 0.1483 0.115 Uiso 1 1 calc R U . . .
C28 C 0.5062(3) 0.37437(7) 0.3245(5) 0.0780(18) Uani 1 1 d . . . . .
H28A H 0.5068 0.3609 0.2900 0.117 Uiso 1 1 calc R U . . .
H28B H 0.4747 0.3744 0.3702 0.117 Uiso 1 1 calc R U . . .
H28C H 0.5419 0.3762 0.3592 0.117 Uiso 1 1 calc R U . . .
C29 C 0.49885(18) 0.39227(6) 0.2532(3) 0.0440(11) Uani 1 1 d . . . . .
H29 H 0.4621 0.3903 0.2191 0.053 Uiso 1 1 calc R U . . .
C30 C 0.41049(18) 0.40897(9) 0.4323(4) 0.0532(13) Uani 1 1 d . . . . .
H30A H 0.4086 0.3935 0.4392 0.064 Uiso 1 1 calc R U . . .
H30B H 0.3894 0.4129 0.3737 0.064 Uiso 1 1 calc R U . . .
C31 C 0.38402(17) 0.41922(9) 0.5183(4) 0.0564(14) Uani 1 1 d . . . . .
H31A H 0.3779 0.4343 0.5051 0.068 Uiso 1 1 calc R U . . .
H31B H 0.3468 0.4127 0.5313 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4010(2) 0.43060(8) 0.6805(4) 0.0571(13) Uani 1 1 d . . . . .
H32A H 0.3619 0.4271 0.6972 0.086 Uiso 1 1 calc R U . . .
H32B H 0.4030 0.4453 0.6598 0.086 Uiso 1 1 calc R U . . .
H32C H 0.4253 0.4286 0.7367 0.086 Uiso 1 1 calc R U . . .
C33 C 0.42322(16) 0.39509(7) 0.6362(3) 0.0404(10) Uani 1 1 d . . . . .
H33A H 0.4292 0.3856 0.5808 0.048 Uiso 1 1 calc R U . . .
H33B H 0.3869 0.3913 0.6668 0.048 Uiso 1 1 calc R U . . .
C34 C 0.47068(15) 0.39212(6) 0.7076(3) 0.0336(9) Uani 1 1 d . . . . .
H34A H 0.4602 0.3984 0.7701 0.040 Uiso 1 1 calc R U . . .
H34B H 0.4779 0.3769 0.7176 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5806(2) 0.36063(7) 0.6240(3) 0.0500(12) Uani 1 1 d . . . . .
H35A H 0.5393 0.3617 0.6204 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5918 0.3458 0.6213 0.075 Uiso 1 1 calc R U . . .
H35C H 0.5975 0.3682 0.5700 0.075 Uiso 1 1 calc R U . . .
C36 C 0.66526(19) 0.36736(8) 0.7240(4) 0.0570(13) Uani 1 1 d . . . . .
H36A H 0.6831 0.3739 0.6680 0.086 Uiso 1 1 calc R U . . .
H36B H 0.6743 0.3523 0.7251 0.086 Uiso 1 1 calc R U . . .
H36C H 0.6794 0.3740 0.7827 0.086 Uiso 1 1 calc R U . . .
C37 C 0.60097(17) 0.37022(6) 0.7179(3) 0.0366(9) Uani 1 1 d . . . . .
H37 H 0.5831 0.3624 0.7724 0.044 Uiso 1 1 calc R U . . .
C38 C 0.61654(18) 0.39620(9) 0.9208(3) 0.0542(13) Uani 1 1 d . . . . .
H38A H 0.6500 0.4035 0.8963 0.081 Uiso 1 1 calc R U . . .
H38B H 0.6234 0.3810 0.9203 0.081 Uiso 1 1 calc R U . . .
H38C H 0.6088 0.4008 0.9866 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5438(2) 0.42329(8) 0.8770(4) 0.0551(13) Uani 1 1 d . . . . .
H39A H 0.5348 0.4247 0.9454 0.083 Uiso 1 1 calc R U . . .
H39B H 0.5097 0.4257 0.8389 0.083 Uiso 1 1 calc R U . . .
H39C H 0.5726 0.4337 0.8593 0.083 Uiso 1 1 calc R U . . .
C40 C 0.56616(17) 0.40122(6) 0.8576(3) 0.0345(9) Uani 1 1 d . . . . .
H40 H 0.5354 0.3910 0.8740 0.041 Uiso 1 1 calc R U . . .
C1 C 1.0958(9) 0.5337(4) 0.396(2) 0.107(8) Uani 0.5 1 d D U P A -1
H1A H 1.1268 0.5326 0.3493 0.161 Uiso 0.5 1 calc R U P A -1
H1B H 1.1068 0.5268 0.4558 0.161 Uiso 0.5 1 calc R U P A -1
H1C H 1.0873 0.5485 0.4077 0.161 Uiso 0.5 1 calc R U P A -1
C2 C 1.0463(11) 0.5234(4) 0.3572(18) 0.152(11) Uani 0.5 1 d D U P A -1
H2A H 1.0145 0.5332 0.3671 0.182 Uiso 0.5 1 calc R U P A -1
H2B H 1.0521 0.5224 0.2870 0.182 Uiso 0.5 1 calc R U P A -1
C3 C 1.0265(10) 0.5031(4) 0.3874(16) 0.125(8) Uani 0.5 1 d D U P A -1
H3A H 1.0248 0.5028 0.4583 0.150 Uiso 0.5 1 calc R U P A -1
H3B H 1.0543 0.4923 0.3670 0.150 Uiso 0.5 1 calc R U P A -1
C4 C 0.9688(9) 0.4970(3) 0.3482(14) 0.098(6) Uani 0.5 1 d D U P A -1
H4A H 0.9408 0.5084 0.3580 0.117 Uiso 0.5 1 calc R U P A -1
H4B H 0.9707 0.4935 0.2790 0.117 Uiso 0.5 1 calc R U P A -1
C5 C 0.9546(8) 0.4781(3) 0.4066(14) 0.108(6) Uani 0.5 1 d D U P A -1
H5A H 0.9737 0.4656 0.3796 0.129 Uiso 0.5 1 calc R U P A -1
H5B H 0.9681 0.4801 0.4733 0.129 Uiso 0.5 1 calc R U P A -1
C6 C 0.8934(8) 0.4748(4) 0.407(3) 0.133(13) Uani 0.5 1 d D U P A -1
H6A H 0.8741 0.4883 0.3972 0.199 Uiso 0.5 1 calc R U P A -1
H6B H 0.8818 0.4687 0.4684 0.199 Uiso 0.5 1 calc R U P A -1
H6C H 0.8832 0.4651 0.3547 0.199 Uiso 0.5 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
I1 Cu1 2.7543(6) . ?
I1 Cu2 2.7822(6) . ?
I1 Mg2 3.1443(12) . ?
I1 Mg1 3.2074(11) . ?
I2 Mg2 2.8475(12) . ?
I2 Mg1 2.8348(12) . ?
Cu1 P2 2.2256(10) . ?
Cu1 P3 2.2271(10) . ?
Cu2 P1 2.2199(10) . ?
Cu2 P4 2.2224(10) . ?
P1 N1 1.646(3) . ?
P1 C8 1.864(4) . ?
P1 C12 1.859(4) . ?
P2 N3 1.643(3) . ?
P2 C20 1.870(4) . ?
P2 C23 1.850(4) . ?
P4 N6 1.636(3) . ?
P4 C37 1.867(4) . ?
P4 C40 1.857(4) . ?
P3 N4 1.644(4) . ?
P3 C26 1.851(4) . ?
P3 C29 1.854(4) . ?
Mg2 N6 2.036(3) . ?
Mg2 N4 2.037(4) . ?
Mg2 N5 2.215(3) . ?
Mg1 N1 2.044(3) . ?
Mg1 N3 2.048(3) . ?
Mg1 N2 2.205(3) . ?
N1 C13 1.464(4) . ?
N6 C34 1.476(4) . ?
N3 C17 1.472(4) . ?
N4 C30 1.473(5) . ?
N2 C14 1.477(5) . ?
N2 C15 1.465(5) . ?
N2 C16 1.474(5) . ?
N5 C31 1.456(6) . ?
N5 C32 1.471(6) . ?
N5 C33 1.466(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.513(6) . ?
C8 H8 1.0000 . ?
C8 C9 1.532(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.517(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.526(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C20 1.517(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.535(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C23 1.533(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.524(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C26 1.525(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.522(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C29 1.513(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.521(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.501(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C37 1.522(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.536(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C40 1.517(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.524(6) . ?
C40 H40 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.444(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.436(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.465(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Cu1 I1 Cu2 144.471(18) . . ?
Cu1 I1 Mg2 78.89(3) . . ?
Cu1 I1 Mg1 76.41(2) . . ?
Cu2 I1 Mg2 77.60(3) . . ?
Cu2 I1 Mg1 76.38(2) . . ?
Mg2 I1 Mg1 87.68(3) . . ?
Mg1 I2 Mg2 101.48(3) . . ?
P2 Cu1 I1 101.51(3) . . ?
P2 Cu1 P3 153.43(4) . . ?
P3 Cu1 I1 104.28(3) . . ?
P1 Cu2 I1 102.84(3) . . ?
P1 Cu2 P4 156.69(5) . . ?
P4 Cu2 I1 100.44(3) . . ?
N1 P1 Cu2 110.96(11) . . ?
N1 P1 C8 109.97(17) . . ?
N1 P1 C12 105.97(16) . . ?
C8 P1 Cu2 112.35(12) . . ?
C12 P1 Cu2 116.05(13) . . ?
C12 P1 C8 100.94(18) . . ?
N3 P2 Cu1 107.33(11) . . ?
N3 P2 C20 110.67(17) . . ?
N3 P2 C23 108.05(17) . . ?
C20 P2 Cu1 115.27(14) . . ?
C23 P2 Cu1 114.62(13) . . ?
C23 P2 C20 100.7(2) . . ?
N6 P4 Cu2 110.77(11) . . ?
N6 P4 C37 109.01(17) . . ?
N6 P4 C40 107.61(17) . . ?
C37 P4 Cu2 113.79(13) . . ?
C40 P4 Cu2 113.33(13) . . ?
C40 P4 C37 101.82(19) . . ?
N4 P3 Cu1 111.70(12) . . ?
N4 P3 C26 106.89(18) . . ?
N4 P3 C29 110.47(19) . . ?
C26 P3 Cu1 112.66(13) . . ?
C26 P3 C29 101.58(19) . . ?
C29 P3 Cu1 112.95(14) . . ?
I2 Mg2 I1 85.79(3) . . ?
N6 Mg2 I1 93.97(9) . . ?
N6 Mg2 I2 112.71(10) . . ?
N6 Mg2 N4 133.75(13) . . ?
N6 Mg2 N5 80.26(12) . . ?
N4 Mg2 I1 97.03(10) . . ?
N4 Mg2 I2 112.81(10) . . ?
N4 Mg2 N5 80.81(13) . . ?
N5 Mg2 I1 169.18(10) . . ?
N5 Mg2 I2 104.85(10) . . ?
I2 Mg1 I1 84.82(3) . . ?
N1 Mg1 I1 94.22(9) . . ?
N1 Mg1 I2 114.00(10) . . ?
N1 Mg1 N3 131.08(13) . . ?
N1 Mg1 N2 80.29(12) . . ?
N3 Mg1 I1 96.59(9) . . ?
N3 Mg1 I2 114.41(10) . . ?
N3 Mg1 N2 81.41(12) . . ?
N2 Mg1 I1 170.38(9) . . ?
N2 Mg1 I2 104.61(9) . . ?
P1 N1 Mg1 127.59(16) . . ?
C13 N1 P1 118.0(2) . . ?
C13 N1 Mg1 114.1(2) . . ?
P4 N6 Mg2 128.10(16) . . ?
C34 N6 P4 117.5(2) . . ?
C34 N6 Mg2 114.4(2) . . ?
P2 N3 Mg1 126.31(16) . . ?
C17 N3 P2 118.7(2) . . ?
C17 N3 Mg1 113.8(2) . . ?
P3 N4 Mg2 127.80(17) . . ?
C30 N4 P3 119.0(3) . . ?
C30 N4 Mg2 113.2(3) . . ?
C14 N2 Mg1 99.1(2) . . ?
C15 N2 Mg1 118.9(2) . . ?
C15 N2 C14 111.2(3) . . ?
C15 N2 C16 110.2(3) . . ?
C16 N2 Mg1 105.8(2) . . ?
C16 N2 C14 111.0(3) . . ?
C31 N5 Mg2 106.8(2) . . ?
C31 N5 C32 110.6(4) . . ?
C31 N5 C33 112.6(4) . . ?
C32 N5 Mg2 117.6(3) . . ?
C33 N5 Mg2 99.2(2) . . ?
C33 N5 C32 109.6(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
P1 C8 H8 108.7 . . ?
C7 C8 P1 110.5(3) . . ?
C7 C8 H8 108.7 . . ?
C7 C8 C9 109.8(3) . . ?
C9 C8 P1 110.4(3) . . ?
C9 C8 H8 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
P1 C12 H12 107.1 . . ?
C10 C12 P1 114.7(3) . . ?
C10 C12 C11 111.2(4) . . ?
C10 C12 H12 107.1 . . ?
C11 C12 P1 109.3(3) . . ?
C11 C12 H12 107.1 . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
N1 C13 C14 109.0(3) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N2 C14 C13 110.9(3) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
N2 C16 C17 111.4(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N3 C17 C16 109.0(3) . . ?
N3 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
P2 C20 H20 108.2 . . ?
C18 C20 P2 111.1(3) . . ?
C18 C20 C19 110.3(4) . . ?
C18 C20 H20 108.2 . . ?
C19 C20 P2 110.8(3) . . ?
C19 C20 H20 108.2 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
P2 C23 H23 108.0 . . ?
C21 C23 P2 111.5(3) . . ?
C21 C23 H23 108.0 . . ?
C22 C23 P2 110.8(3) . . ?
C22 C23 C21 110.5(4) . . ?
C22 C23 H23 108.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
P3 C26 H26 107.3 . . ?
C24 C26 P3 109.5(3) . . ?
C24 C26 H26 107.3 . . ?
C25 C26 P3 113.8(3) . . ?
C25 C26 C24 111.3(4) . . ?
C25 C26 H26 107.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
P3 C29 H29 108.3 . . ?
C27 C29 P3 111.8(3) . . ?
C27 C29 C28 108.8(4) . . ?
C27 C29 H29 108.3 . . ?
C28 C29 P3 111.2(4) . . ?
C28 C29 H29 108.3 . . ?
N4 C30 H30A 109.6 . . ?
N4 C30 H30B 109.6 . . ?
N4 C30 C31 110.1(4) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N5 C31 C30 110.5(4) . . ?
N5 C31 H31A 109.6 . . ?
N5 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
N5 C33 C34 111.5(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N6 C34 C33 108.6(3) . . ?
N6 C34 H34A 110.0 . . ?
N6 C34 H34B 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
P4 C37 H37 108.6 . . ?
C35 C37 P4 111.6(3) . . ?
C35 C37 C36 108.3(4) . . ?
C35 C37 H37 108.6 . . ?
C36 C37 P4 111.1(3) . . ?
C36 C37 H37 108.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
P4 C40 H40 107.7 . . ?
C38 C40 P4 113.4(3) . . ?
C38 C40 C39 111.3(4) . . ?
C38 C40 H40 107.7 . . ?
C39 C40 P4 108.9(3) . . ?
C39 C40 H40 107.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 106.2 . . ?
C1 C2 H2B 106.2 . . ?
H2A C2 H2B 106.4 . . ?
C3 C2 C1 124.3(19) . . ?
C3 C2 H2A 106.2 . . ?
C3 C2 H2B 106.2 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.7(17) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C5 C4 C3 102.2(14) . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.9(16) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Cu1 P2 N3 Mg1 32.8(2) . . . . ?
Cu1 P2 N3 C17 -160.4(2) . . . . ?
Cu1 P2 C20 C18 -97.4(3) . . . . ?
Cu1 P2 C20 C19 25.5(4) . . . . ?
Cu1 P2 C23 C21 -63.0(3) . . . . ?
Cu1 P2 C23 C22 60.5(3) . . . . ?
Cu1 P3 N4 Mg2 -10.6(3) . . . . ?
Cu1 P3 N4 C30 169.6(3) . . . . ?
Cu1 P3 C26 C24 -67.1(3) . . . . ?
Cu1 P3 C26 C25 58.1(3) . . . . ?
Cu1 P3 C29 C27 -26.9(4) . . . . ?
Cu1 P3 C29 C28 94.9(4) . . . . ?
Cu2 P1 N1 Mg1 -5.4(2) . . . . ?
Cu2 P1 N1 C13 168.7(2) . . . . ?
Cu2 P1 C8 C7 90.5(3) . . . . ?
Cu2 P1 C8 C9 -31.2(3) . . . . ?
Cu2 P1 C12 C10 63.4(3) . . . . ?
Cu2 P1 C12 C11 -62.3(3) . . . . ?
Cu2 P4 N6 Mg2 9.5(2) . . . . ?
Cu2 P4 N6 C34 -168.5(2) . . . . ?
Cu2 P4 C37 C35 -93.3(3) . . . . ?
Cu2 P4 C37 C36 27.7(4) . . . . ?
Cu2 P4 C40 C38 -62.1(3) . . . . ?
Cu2 P4 C40 C39 62.5(3) . . . . ?
P1 N1 C13 C14 174.5(2) . . . . ?
P2 N3 C17 C16 159.8(3) . . . . ?
P4 N6 C34 C33 -171.8(3) . . . . ?
P3 N4 C30 C31 -146.7(3) . . . . ?
Mg2 N6 C34 C33 10.0(4) . . . . ?
Mg2 N4 C30 C31 33.5(5) . . . . ?
Mg2 N5 C31 C30 38.6(4) . . . . ?
Mg2 N5 C33 C34 54.3(4) . . . . ?
Mg1 N1 C13 C14 -10.5(4) . . . . ?
Mg1 N3 C17 C16 -31.8(4) . . . . ?
Mg1 N2 C14 C13 -54.6(3) . . . . ?
Mg1 N2 C16 C17 -39.8(4) . . . . ?
N1 P1 C8 C7 -33.6(3) . . . . ?
N1 P1 C8 C9 -155.3(3) . . . . ?
N1 P1 C12 C10 -173.0(3) . . . . ?
N1 P1 C12 C11 61.3(3) . . . . ?
N1 C13 C14 N2 46.4(4) . . . . ?
N6 P4 C37 C35 30.9(3) . . . . ?
N6 P4 C37 C36 151.9(3) . . . . ?
N6 P4 C40 C38 175.1(3) . . . . ?
N6 P4 C40 C39 -60.3(3) . . . . ?
N3 P2 C20 C18 24.7(4) . . . . ?
N3 P2 C20 C19 147.5(3) . . . . ?
N3 P2 C23 C21 177.4(3) . . . . ?
N3 P2 C23 C22 -59.1(3) . . . . ?
N4 P3 C26 C24 55.9(3) . . . . ?
N4 P3 C26 C25 -178.8(3) . . . . ?
N4 P3 C29 C27 -152.8(4) . . . . ?
N4 P3 C29 C28 -31.0(4) . . . . ?
N4 C30 C31 N5 -48.6(5) . . . . ?
N2 C16 C17 N3 48.4(4) . . . . ?
N5 C33 C34 N6 -46.0(5) . . . . ?
C8 P1 N1 Mg1 119.5(2) . . . . ?
C8 P1 N1 C13 -66.3(3) . . . . ?
C8 P1 C12 C10 -58.3(3) . . . . ?
C8 P1 C12 C11 176.0(3) . . . . ?
C12 P1 N1 Mg1 -132.2(2) . . . . ?
C12 P1 N1 C13 42.0(3) . . . . ?
C12 P1 C8 C7 -145.2(3) . . . . ?
C12 P1 C8 C9 93.1(3) . . . . ?
C14 N2 C16 C17 66.8(4) . . . . ?
C15 N2 C14 C13 71.5(4) . . . . ?
C15 N2 C16 C17 -169.6(3) . . . . ?
C16 N2 C14 C13 -165.5(3) . . . . ?
C20 P2 N3 Mg1 -93.8(2) . . . . ?
C20 P2 N3 C17 73.1(3) . . . . ?
C20 P2 C23 C21 61.3(3) . . . . ?
C20 P2 C23 C22 -175.1(3) . . . . ?
C23 P2 N3 Mg1 156.9(2) . . . . ?
C23 P2 N3 C17 -36.3(3) . . . . ?
C23 P2 C20 C18 138.7(3) . . . . ?
C23 P2 C20 C19 -98.4(4) . . . . ?
C26 P3 N4 Mg2 -134.3(2) . . . . ?
C26 P3 N4 C30 45.9(4) . . . . ?
C26 P3 C29 C27 94.1(4) . . . . ?
C26 P3 C29 C28 -144.1(4) . . . . ?
C29 P3 N4 Mg2 116.0(3) . . . . ?
C29 P3 N4 C30 -63.8(4) . . . . ?
C29 P3 C26 C24 171.8(3) . . . . ?
C29 P3 C26 C25 -63.0(3) . . . . ?
C31 N5 C33 C34 166.9(4) . . . . ?
C32 N5 C31 C30 167.7(4) . . . . ?
C32 N5 C33 C34 -69.5(4) . . . . ?
C33 N5 C31 C30 -69.3(5) . . . . ?
C37 P4 N6 Mg2 -116.4(2) . . . . ?
C37 P4 N6 C34 65.6(3) . . . . ?
C37 P4 C40 C38 60.6(3) . . . . ?
C37 P4 C40 C39 -174.9(3) . . . . ?
C40 P4 N6 Mg2 133.9(2) . . . . ?
C40 P4 N6 C34 -44.1(3) . . . . ?
C40 P4 C37 C35 144.4(3) . . . . ?
C40 P4 C37 C36 -94.6(3) . . . . ?
C1 C2 C3 C4 171(2) . . . . ?
C2 C3 C4 C5 -168(3) . . . . ?
C3 C4 C5 C6 158(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(3)
2 0.026(3)

####################################################################### 
# 
# 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_t_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2249844'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H39 Ag I Mg N3 P2'
_chemical_formula_sum            'C17 H39 Ag I Mg N3 P2'
_chemical_formula_weight         606.53
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.870(3)
_cell_length_b                   14.5992(17)
_cell_length_c                   14.7309(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.704(4)
_cell_angle_gamma                90
_cell_volume                     5116.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.156
_cell_measurement_theta_min      2.923
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1512 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.8515. 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    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      190.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3917
_reflns_number_total             5869
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.017
_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)+(0.0295P)²+6.8050P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          
;
 ?
;
_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
 C6-C16
 1.55 with sigma of 0.01
 C9A-C14A = C9-C14 = C9-C17 = C9A-C17A
 1.54 with sigma of 0.01
 P2-C8A \\sim P2-C8
 with sigma of 0.02
 C8A-C15A \\sim C8-C15
 with sigma of 0.02
 C8A-C12A \\sim C8-C12
 with sigma of 0.02
 C9A-C14A \\sim C9-C14
 with sigma of 0.02
 P2-C9 \\sim P2-C9A
 with sigma of 0.02
 C9-C17 \\sim C9A-C17A
 with sigma of 0.02
 C6-C13A \\sim C6-C13
 with sigma of 0.02
 C6-C16 \\sim C6-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim C8 \\sim C9 \\sim C12 \\sim C14 \\sim C15 \\sim C17 \\sim C8A \\sim
C12A \\sim C15A \\sim C9A \\sim C17A \\sim C14A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C9) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2, C8, C12, C15, C8A, C12A, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P2, C9, C14, C17, C9A, C17A, C14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C13, C16, C13A, C16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C8A)=Sof(H8A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C9)=Sof(H9)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(H6B)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(H6A)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6A), C6(H6B), C8(H8), C9(H9), C8A(H8A), C9A(H9A)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C12A(H12D,H12E,H12F), C15A(H15D,H15E,H15F),
 C17A(H17D,H17E,H17F), C14A(H14D,H14E,H14F), C13A(H13D,H13E,H13F), C16A(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.25642(2) 0.34362(2) 0.61490(2) 0.05396(11) Uani 1 1 d . . . . .
Ag1 Ag 0.15610(2) 0.28812(3) 0.46549(2) 0.05394(12) Uani 1 1 d . . . . .
P1 P 0.15559(5) 0.42876(8) 0.37757(7) 0.0426(3) Uani 1 1 d . . . . .
P2 P 0.39709(5) 0.32903(9) 0.46158(9) 0.0561(3) Uani 1 1 d D U . . .
Mg1 Mg 0.28246(6) 0.44731(11) 0.47124(10) 0.0502(4) Uani 1 1 d . . . . .
N1 N 0.21149(14) 0.4913(2) 0.4036(2) 0.0491(9) Uani 1 1 d . . . . .
N2 N 0.30786(16) 0.5911(3) 0.4552(3) 0.0572(10) Uani 1 1 d . . . . .
N3 N 0.36083(14) 0.4221(3) 0.4388(3) 0.0531(10) Uani 1 1 d . . . . .
C1 C 0.2173(2) 0.5823(3) 0.3628(4) 0.0640(14) Uani 1 1 d . . . . .
H1A H 0.1799 0.6117 0.3534 0.077 Uiso 1 1 calc R U . . .
H1B H 0.2326 0.5759 0.3027 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1485(2) 0.4120(4) 0.2522(3) 0.0660(14) Uani 1 1 d . . . . .
H2 H 0.1352 0.4704 0.2224 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2558(2) 0.6416(3) 0.4234(4) 0.0764(16) Uani 1 1 d . . . . .
H3A H 0.2658 0.6970 0.3896 0.092 Uiso 1 1 calc R U . . .
H3B H 0.2361 0.6614 0.4767 0.092 Uiso 1 1 calc R U . . .
C4 C 0.3883(2) 0.5046(4) 0.4068(4) 0.0730(16) Uani 1 1 d . . . . .
H4A H 0.4085 0.4897 0.3525 0.088 Uiso 1 1 calc R U . . .
H4B H 0.4162 0.5275 0.4550 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3446(2) 0.5780(4) 0.3828(4) 0.0773(17) Uani 1 1 d . . . . .
H5A H 0.3638 0.6365 0.3711 0.093 Uiso 1 1 calc R U . . .
H5B H 0.3219 0.5603 0.3262 0.093 Uiso 1 1 calc R U . . .
C6 C 0.0946(2) 0.5027(4) 0.3977(4) 0.0763(16) Uani 1 1 d D U . . .
H6A H 0.0961 0.5537 0.3526 0.092 Uiso 0.699(11) 1 calc R U P A 1
H6B H 0.0669 0.4514 0.3903 0.092 Uiso 0.301(11) 1 calc R U P A 2
C7 C 0.2046(3) 0.3867(4) 0.2187(4) 0.095(2) Uani 1 1 d . . . . .
H7A H 0.2322 0.4345 0.2364 0.142 Uiso 1 1 calc R U . . .
H7B H 0.2007 0.3811 0.1522 0.142 Uiso 1 1 calc R U . . .
H7C H 0.2173 0.3282 0.2457 0.142 Uiso 1 1 calc R U . . .
C8 C 0.4673(5) 0.3556(12) 0.5153(13) 0.067(3) Uani 0.424(19) 1 d D U P B 1
H8 H 0.4842 0.4052 0.4796 0.081 Uiso 0.424(19) 1 calc R U P B 1
C9 C 0.4229(3) 0.2913(6) 0.3506(5) 0.079(2) Uani 0.738(8) 1 d D U P B 1
H9 H 0.4570 0.3281 0.3393 0.095 Uiso 0.738(8) 1 calc R U P B 1
C10 C 0.1059(3) 0.3357(5) 0.2254(4) 0.108(2) Uani 1 1 d . . . . .
H10A H 0.1168 0.2796 0.2588 0.162 Uiso 1 1 calc R U . . .
H10B H 0.1053 0.3241 0.1598 0.162 Uiso 1 1 calc R U . . .
H10C H 0.0684 0.3548 0.2404 0.162 Uiso 1 1 calc R U . . .
C11 C 0.3361(3) 0.6408(4) 0.5321(4) 0.102(2) Uani 1 1 d . . . . .
H11A H 0.3116 0.6427 0.5823 0.153 Uiso 1 1 calc R U . . .
H11B H 0.3443 0.7034 0.5132 0.153 Uiso 1 1 calc R U . . .
H11C H 0.3713 0.6096 0.5522 0.153 Uiso 1 1 calc R U . . .
C12 C 0.4529(9) 0.3947(17) 0.6063(14) 0.081(4) Uani 0.424(19) 1 d D U P B 1
H12A H 0.4240 0.4421 0.5958 0.121 Uiso 0.424(19) 1 calc R U P B 1
H12B H 0.4867 0.4217 0.6379 0.121 Uiso 0.424(19) 1 calc R U P B 1
H12C H 0.4388 0.3457 0.6437 0.121 Uiso 0.424(19) 1 calc R U P B 1
C13 C 0.1038(9) 0.5487(11) 0.4901(7) 0.091(5) Uani 0.699(11) 1 d D U P A 1
H13A H 0.1008 0.5030 0.5382 0.136 Uiso 0.699(11) 1 calc R U P A 1
H13B H 0.0753 0.5963 0.4953 0.136 Uiso 0.699(11) 1 calc R U P A 1
H13C H 0.1413 0.5765 0.4965 0.136 Uiso 0.699(11) 1 calc R U P A 1
C14 C 0.3782(4) 0.3067(8) 0.2710(6) 0.099(3) Uani 0.738(8) 1 d D U P B 1
H14A H 0.3448 0.2698 0.2803 0.149 Uiso 0.738(8) 1 calc R U P B 1
H14B H 0.3933 0.2886 0.2138 0.149 Uiso 0.738(8) 1 calc R U P B 1
H14C H 0.3677 0.3717 0.2680 0.149 Uiso 0.738(8) 1 calc R U P B 1
C15 C 0.5072(7) 0.2761(13) 0.5232(16) 0.086(4) Uani 0.424(19) 1 d D U P B 1
H15A H 0.4924 0.2288 0.5620 0.128 Uiso 0.424(19) 1 calc R U P B 1
H15B H 0.5439 0.2968 0.5503 0.128 Uiso 0.424(19) 1 calc R U P B 1
H15C H 0.5114 0.2507 0.4626 0.128 Uiso 0.424(19) 1 calc R U P B 1
C16 C 0.0389(3) 0.4613(7) 0.3780(7) 0.097(4) Uani 0.699(11) 1 d D U P A 1
H16A H 0.0333 0.4465 0.3130 0.146 Uiso 0.699(11) 1 calc R U P A 1
H16B H 0.0099 0.5046 0.3939 0.146 Uiso 0.699(11) 1 calc R U P A 1
H16C H 0.0363 0.4052 0.4139 0.146 Uiso 0.699(11) 1 calc R U P A 1
C17 C 0.4391(4) 0.1886(6) 0.3522(7) 0.124(4) Uani 0.738(8) 1 d D U P B 1
H17A H 0.4681 0.1774 0.4020 0.186 Uiso 0.738(8) 1 calc R U P B 1
H17B H 0.4536 0.1719 0.2941 0.186 Uiso 0.738(8) 1 calc R U P B 1
H17C H 0.4058 0.1515 0.3616 0.186 Uiso 0.738(8) 1 calc R U P B 1
C8A C 0.4566(4) 0.3701(9) 0.5459(10) 0.068(3) Uani 0.576(19) 1 d D U P B 2
H8A H 0.4786 0.4169 0.5142 0.082 Uiso 0.576(19) 1 calc R U P B 2
C12A C 0.4339(7) 0.4170(12) 0.6289(10) 0.090(4) Uani 0.576(19) 1 d D U P B 2
H12D H 0.4104 0.4694 0.6085 0.134 Uiso 0.576(19) 1 calc R U P B 2
H12E H 0.4654 0.4383 0.6704 0.134 Uiso 0.576(19) 1 calc R U P B 2
H12F H 0.4113 0.3732 0.6607 0.134 Uiso 0.576(19) 1 calc R U P B 2
C15A C 0.4972(5) 0.2959(10) 0.5809(12) 0.090(4) Uani 0.576(19) 1 d D U P B 2
H15D H 0.4770 0.2496 0.6135 0.135 Uiso 0.576(19) 1 calc R U P B 2
H15E H 0.5269 0.3230 0.6223 0.135 Uiso 0.576(19) 1 calc R U P B 2
H15F H 0.5140 0.2673 0.5294 0.135 Uiso 0.576(19) 1 calc R U P B 2
C9A C 0.4391(9) 0.2808(16) 0.3757(15) 0.081(3) Uani 0.262(8) 1 d D U P B 2
H9A H 0.4557 0.2207 0.3962 0.098 Uiso 0.262(8) 1 calc R U P B 2
C17A C 0.4840(9) 0.3437(16) 0.3403(18) 0.105(6) Uani 0.262(8) 1 d D U P B 2
H17D H 0.5177 0.3077 0.3305 0.157 Uiso 0.262(8) 1 calc R U P B 2
H17E H 0.4938 0.3919 0.3852 0.157 Uiso 0.262(8) 1 calc R U P B 2
H17F H 0.4694 0.3716 0.2827 0.157 Uiso 0.262(8) 1 calc R U P B 2
C14A C 0.3931(12) 0.268(2) 0.298(2) 0.096(5) Uani 0.262(8) 1 d D U P B 2
H14D H 0.3744 0.3262 0.2836 0.144 Uiso 0.262(8) 1 calc R U P B 2
H14E H 0.3655 0.2230 0.3158 0.144 Uiso 0.262(8) 1 calc R U P B 2
H14F H 0.4101 0.2451 0.2434 0.144 Uiso 0.262(8) 1 calc R U P B 2
C13A C 0.093(2) 0.507(2) 0.5003(12) 0.089(10) Uani 0.301(11) 1 d D U P A 2
H13D H 0.0763 0.4506 0.5219 0.133 Uiso 0.301(11) 1 calc R U P A 2
H13E H 0.0703 0.5597 0.5164 0.133 Uiso 0.301(11) 1 calc R U P A 2
H13F H 0.1313 0.5136 0.5290 0.133 Uiso 0.301(11) 1 calc R U P A 2
C16A C 0.0631(9) 0.5606(17) 0.3409(16) 0.125(11) Uani 0.301(11) 1 d D U P A 2
H16D H 0.0715 0.6242 0.3584 0.188 Uiso 0.301(11) 1 calc R U P A 2
H16E H 0.0231 0.5484 0.3457 0.188 Uiso 0.301(11) 1 calc R U P A 2
H16F H 0.0721 0.5507 0.2779 0.188 Uiso 0.301(11) 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
I1 Ag1 3.2203(5) . ?
I1 Ag1 3.1413(5) 7_556 ?
I1 Mg1 2.7152(15) . ?
Ag1 I1 3.1412(5) 7_556 ?
Ag1 P1 2.4271(12) . ?
Ag1 P2 2.4320(13) 7_556 ?
P1 N1 1.636(4) . ?
P1 C2 1.857(5) . ?
P1 C6 1.855(5) . ?
P2 Ag1 2.4320(13) 7_556 ?
P2 N3 1.630(4) . ?
P2 C8 1.835(12) . ?
P2 C9 1.876(7) . ?
P2 C8A 1.906(10) . ?
P2 C9A 1.820(16) . ?
Mg1 N1 2.000(4) . ?
Mg1 N2 2.203(4) . ?
Mg1 N3 2.002(4) . ?
N1 C1 1.470(5) . ?
N2 C3 1.487(6) . ?
N2 C5 1.449(6) . ?
N2 C11 1.462(6) . ?
N3 C4 1.469(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.501(7) . ?
C2 H2 1.0000 . ?
C2 C7 1.509(7) . ?
C2 C10 1.539(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 1.0000 . ?
C6 H6B 1.0000 . ?
C6 C13 1.517(10) . ?
C6 C16 1.468(7) . ?
C6 C13A 1.517(16) . ?
C6 C16A 1.371(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C12 1.522(15) . ?
C8 C15 1.500(14) . ?
C9 H9 1.0000 . ?
C9 C14 1.538(7) . ?
C9 C17 1.547(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 . ?
C8A H8A 1.0000 . ?
C8A C12A 1.539(13) . ?
C8A C15A 1.515(12) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C9A H9A 1.0000 . ?
C9A C17A 1.534(9) . ?
C9A C14A 1.538(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
Ag1 I1 Ag1 93.920(14) 7_556 . ?
Mg1 I1 Ag1 79.20(3) . . ?
Mg1 I1 Ag1 81.13(3) . 7_556 ?
I1 Ag1 I1 86.081(14) 7_556 . ?
P1 Ag1 I1 106.93(3) . 7_556 ?
P1 Ag1 I1 97.05(3) . . ?
P1 Ag1 P2 148.29(4) . 7_556 ?
P2 Ag1 I1 105.12(3) 7_556 . ?
P2 Ag1 I1 97.07(4) 7_556 7_556 ?
N1 P1 Ag1 112.26(13) . . ?
N1 P1 C2 108.2(2) . . ?
N1 P1 C6 105.8(2) . . ?
C2 P1 Ag1 114.54(17) . . ?
C6 P1 Ag1 112.1(2) . . ?
C6 P1 C2 103.1(3) . . ?
N3 P2 Ag1 112.90(13) . 7_556 ?
N3 P2 C8 111.3(6) . . ?
N3 P2 C9 105.8(3) . . ?
N3 P2 C8A 103.1(4) . . ?
N3 P2 C9A 119.5(9) . . ?
C8 P2 Ag1 116.7(6) . 7_556 ?
C8 P2 C9 94.8(7) . . ?
C9 P2 Ag1 113.5(3) . 7_556 ?
C8A P2 Ag1 108.8(4) . 7_556 ?
C9A P2 Ag1 111.9(7) . 7_556 ?
C9A P2 C8A 98.7(9) . . ?
N1 Mg1 I1 109.18(11) . . ?
N1 Mg1 N2 82.53(15) . . ?
N1 Mg1 N3 135.25(16) . . ?
N2 Mg1 I1 134.22(12) . . ?
N3 Mg1 I1 111.18(12) . . ?
N3 Mg1 N2 83.06(16) . . ?
P1 N1 Mg1 125.4(2) . . ?
C1 N1 P1 120.8(3) . . ?
C1 N1 Mg1 112.9(3) . . ?
C3 N2 Mg1 106.0(3) . . ?
C5 N2 Mg1 98.2(3) . . ?
C5 N2 C3 112.0(4) . . ?
C5 N2 C11 111.5(5) . . ?
C11 N2 Mg1 120.2(4) . . ?
C11 N2 C3 108.5(4) . . ?
P2 N3 Mg1 126.5(2) . . ?
C4 N3 P2 120.4(3) . . ?
C4 N3 Mg1 112.1(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C3 110.6(4) . . ?
H1A C1 H1B 108.1 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
P1 C2 H2 108.9 . . ?
C7 C2 P1 110.3(4) . . ?
C7 C2 H2 108.9 . . ?
C7 C2 C10 108.9(5) . . ?
C10 C2 P1 110.8(4) . . ?
C10 C2 H2 108.9 . . ?
N2 C3 C1 110.9(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
N3 C4 C5 109.7(4) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 111.6(4) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
P1 C6 H6A 104.8 . . ?
P1 C6 H6B 93.9 . . ?
C13 C6 P1 110.1(9) . . ?
C13 C6 H6A 104.8 . . ?
C16 C6 P1 116.0(5) . . ?
C16 C6 H6A 104.8 . . ?
C16 C6 C13 114.9(9) . . ?
C13A C6 P1 106(2) . . ?
C13A C6 H6B 93.9 . . ?
C16A C6 P1 131.3(12) . . ?
C16A C6 H6B 93.9 . . ?
C16A C6 C13A 122(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C8 H8 108.7 . . ?
C12 C8 P2 101.2(11) . . ?
C12 C8 H8 108.7 . . ?
C15 C8 P2 114.9(11) . . ?
C15 C8 H8 108.7 . . ?
C15 C8 C12 114.2(13) . . ?
P2 C9 H9 108.5 . . ?
C14 C9 P2 111.4(6) . . ?
C14 C9 H9 108.5 . . ?
C14 C9 C17 108.1(8) . . ?
C17 C9 P2 111.8(6) . . ?
C17 C9 H9 108.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 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 . . ?
P2 C8A H8A 107.5 . . ?
C12A C8A P2 111.4(7) . . ?
C12A C8A H8A 107.5 . . ?
C15A C8A P2 114.7(8) . . ?
C15A C8A H8A 107.5 . . ?
C15A C8A C12A 107.8(10) . . ?
C8A C12A H12D 109.5 . . ?
C8A C12A H12E 109.5 . . ?
C8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C8A C15A H15D 109.5 . . ?
C8A C15A H15E 109.5 . . ?
C8A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
P2 C9A H9A 110.9 . . ?
C17A C9A P2 116.5(16) . . ?
C17A C9A H9A 110.9 . . ?
C17A C9A C14A 107(2) . . ?
C14A C9A P2 99.7(17) . . ?
C14A C9A H9A 110.9 . . ?
C9A C17A H17D 109.5 . . ?
C9A C17A H17E 109.5 . . ?
C9A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C9A C14A H14D 109.5 . . ?
C9A C14A H14E 109.5 . . ?
C9A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C6 C13A H13D 109.5 . . ?
C6 C13A H13E 109.5 . . ?
C6 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C6 C16A H16D 109.5 . . ?
C6 C16A H16E 109.5 . . ?
C6 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
Ag1 P1 N1 Mg1 16.5(3) . . . . ?
Ag1 P1 N1 C1 -175.5(3) . . . . ?
Ag1 P1 C2 C7 -80.4(4) . . . . ?
Ag1 P1 C2 C10 40.3(5) . . . . ?
Ag1 P1 C6 C13 74.8(7) . . . . ?
Ag1 P1 C6 C16 -57.9(6) . . . . ?
Ag1 P1 C6 C13A 47.9(15) . . . . ?
Ag1 P1 C6 C16A -146.1(17) . . . . ?
Ag1 P2 N3 Mg1 3.6(3) 7_556 . . . ?
Ag1 P2 N3 C4 171.3(3) 7_556 . . . ?
Ag1 P2 C8 C12 -64.6(13) 7_556 . . . ?
Ag1 P2 C8 C15 59.0(13) 7_556 . . . ?
Ag1 P2 C9 C14 85.9(7) 7_556 . . . ?
Ag1 P2 C9 C17 -35.1(7) 7_556 . . . ?
Ag1 P2 C9A C17A -166.9(17) 7_556 . . . ?
Ag1 P2 C9A C14A 78.2(18) 7_556 . . . ?
P1 N1 C1 C3 154.9(4) . . . . ?
P2 N3 C4 C5 175.0(4) . . . . ?
Mg1 N1 C1 C3 -35.7(5) . . . . ?
Mg1 N2 C3 C1 -34.1(5) . . . . ?
Mg1 N2 C5 C4 -52.5(5) . . . . ?
Mg1 N3 C4 C5 -15.7(6) . . . . ?
N1 P1 C2 C7 45.6(4) . . . . ?
N1 P1 C2 C10 166.4(4) . . . . ?
N1 P1 C6 C13 -47.9(8) . . . . ?
N1 P1 C6 C16 179.4(6) . . . . ?
N1 P1 C6 C13A -74.8(15) . . . . ?
N1 P1 C6 C16A 91.2(17) . . . . ?
N1 C1 C3 N2 46.9(6) . . . . ?
N3 P2 C8 C12 67.0(13) . . . . ?
N3 P2 C8 C15 -169.4(11) . . . . ?
N3 P2 C9 C14 -38.4(7) . . . . ?
N3 P2 C9 C17 -159.4(6) . . . . ?
N3 P2 C9A C17A 58(2) . . . . ?
N3 P2 C9A C14A -57.0(18) . . . . ?
N3 C4 C5 N2 49.7(6) . . . . ?
C2 P1 N1 Mg1 -110.9(3) . . . . ?
C2 P1 N1 C1 57.1(4) . . . . ?
C2 P1 C6 C13 -161.4(7) . . . . ?
C2 P1 C6 C16 65.9(6) . . . . ?
C2 P1 C6 C13A 171.6(14) . . . . ?
C2 P1 C6 C16A -22.3(17) . . . . ?
C3 N2 C5 C4 -163.5(4) . . . . ?
C5 N2 C3 C1 71.9(5) . . . . ?
C6 P1 N1 Mg1 139.1(3) . . . . ?
C6 P1 N1 C1 -52.9(4) . . . . ?
C6 P1 C2 C7 157.5(4) . . . . ?
C6 P1 C2 C10 -81.8(5) . . . . ?
C8 P2 N3 Mg1 -129.9(7) . . . . ?
C8 P2 N3 C4 37.8(8) . . . . ?
C8 P2 C9 C14 -152.1(8) . . . . ?
C8 P2 C9 C17 86.8(9) . . . . ?
C8 P2 C9A C17A -52(2) . . . . ?
C8 P2 C9A C14A -166.5(18) . . . . ?
C9 P2 N3 Mg1 128.4(4) . . . . ?
C9 P2 N3 C4 -64.0(5) . . . . ?
C9 P2 C8 C12 176.1(12) . . . . ?
C9 P2 C8 C15 -60.4(12) . . . . ?
C9 P2 C9A C17A 94(4) . . . . ?
C9 P2 C9A C14A -21(2) . . . . ?
C11 N2 C3 C1 -164.5(5) . . . . ?
C11 N2 C5 C4 74.6(6) . . . . ?
C8A P2 N3 Mg1 -113.6(5) . . . . ?
C8A P2 N3 C4 54.1(6) . . . . ?
C8A P2 C8 C12 2(2) . . . . ?
C8A P2 C8 C15 126(3) . . . . ?
C8A P2 C9 C14 -150.2(7) . . . . ?
C8A P2 C9 C17 88.8(8) . . . . ?
C8A P2 C9A C17A -53(2) . . . . ?
C8A P2 C9A C14A -167.5(16) . . . . ?
C9A P2 N3 Mg1 138.4(8) . . . . ?
C9A P2 N3 C4 -53.9(9) . . . . ?
C9A P2 C8 C12 -174.7(15) . . . . ?
C9A P2 C8 C15 -51.1(14) . . . . ?
C9A P2 C9 C14 174(3) . . . . ?
C9A P2 C9 C17 53(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t-2_a
_database_code_depnum_ccdc_archive 'CCDC 2249843'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H77 Au2 Cl2 Mg2 N6 P4'
_chemical_formula_sum            'C34 H77 Au2 Cl2 Mg2 N6 P4'
_chemical_formula_weight         1207.34
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.441(18)
_cell_length_b                   13.95(3)
_cell_length_c                   16.13(3)
_cell_angle_alpha                78.19(5)
_cell_angle_beta                 87.56(4)
_cell_angle_gamma                65.18(7)
_cell_volume                     2483(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.826
_cell_measurement_theta_min      2.266
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.371
_exptl_absorpt_coefficient_mu    6.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1386 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.7619. 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    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      190.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7163
_reflns_number_total             11309
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         11309
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.019
_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)+(0.0365P)²+3.1117P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          
;
 ?
;
_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
 C32-C34
 1.53 with sigma of 0.01
 N5-C33 \\sim N5-C33A
 with sigma of 0.02
 Cl1A-Mg2 \\sim Cl1-Mg2
 with sigma of 0.02
 Cl2-Mg2 \\sim Cl2A-Mg2
 with sigma of 0.02
 Cl1-Mg1 \\sim Cl1A-Mg1
 with sigma of 0.02
 Cl2-Mg1 \\sim Cl2A-Mg1
 with sigma of 0.02
3. Rigid bond restraints
 Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C12 \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C33A \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl1 \\sim Cl2 \\sim Cl1A \\sim Cl2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mg2, Mg1, Cl1, Cl2, Cl2A, Cl1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C19(H19)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C34(H34A,H34B), C32(H32A,H32B),
 C35(H35A,H35B), C28(H28A,H28B)
7.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), 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), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Au2 Au 0.61079(3) 0.44871(2) 0.74618(2) 0.03715(12) Uani 1 1 d . . . . .
Au1 Au 0.54807(3) 0.87114(3) 0.82901(2) 0.03680(11) Uani 1 1 d . . . . .
P1 P 0.8108(2) 0.40744(17) 0.74345(17) 0.0379(6) Uani 1 1 d . . . . .
P2 P 0.7383(2) 0.84368(19) 0.79349(17) 0.0391(6) Uani 1 1 d . . . . .
P3 P 0.3482(2) 0.91633(19) 0.84410(17) 0.0418(6) Uani 1 1 d . . . . .
P4 P 0.4081(2) 0.50183(18) 0.73624(19) 0.0428(7) Uani 1 1 d . . . . .
Mg1 Mg 0.7033(3) 0.6779(2) 0.6872(2) 0.0352(7) Uani 1 1 d D U . . .
Mg2 Mg 0.4003(3) 0.7503(2) 0.7074(2) 0.0403(8) Uani 1 1 d D U . . .
Cl1 Cl 0.5795(18) 0.594(3) 0.769(4) 0.085(7) Uani 0.044(4) 1 d D U P A 1
N1 N 0.7767(6) 0.7770(5) 0.7168(5) 0.0358(18) Uani 1 1 d . . . . .
N2 N 0.8305(7) 0.6797(6) 0.5725(5) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.3029(7) 0.8685(6) 0.7776(5) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.8255(6) 0.5179(5) 0.7077(5) 0.0385(19) Uani 1 1 d . . . . .
N4 N 0.3401(7) 0.6318(5) 0.7023(6) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.2263(7) 0.8519(6) 0.6219(5) 0.046(2) Uani 1 1 d D . . . .
C1 C 0.8754(9) 0.7799(8) 0.6666(6) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.9499 0.7183 0.6915 0.058 Uiso 1 1 calc R U . . .
H1B H 0.8834 0.8475 0.6668 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9347(9) 0.5762(8) 0.5942(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 0.999(9) 0.576(8) 0.581(7) 0.072 Uiso 1 1 d . U . . .
C3 C 0.8459(9) 0.7788(9) 0.8874(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.8123 0.8185 0.9342 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7434(10) 0.9757(7) 0.7606(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.8268 0.9639 0.7476 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9423(8) 0.5165(8) 0.6847(7) 0.056(3) Uani 1 1 d . . . . .
H5A H 1.0023 0.4409 0.6909 0.067 Uiso 1 1 calc R U . . .
H5B H 0.9670 0.5512 0.7233 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6635(10) 1.0389(8) 0.6792(7) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.5812 1.0515 0.6911 0.093 Uiso 1 1 calc R U . . .
H6B H 0.6902 0.9969 0.6346 0.093 Uiso 1 1 calc R U . . .
H6C H 0.6683 1.1083 0.6603 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2685(9) 1.0649(8) 0.8270(7) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.1821 1.0847 0.8347 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3537(10) 0.4549(8) 0.8386(8) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.4043 0.3758 0.8571 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8539(9) 0.7737(7) 0.5752(7) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.7854 0.8402 0.5482 0.064 Uiso 1 1 calc R U . . .
H9B H 0.9243 0.7693 0.5424 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8573(11) 0.6616(9) 0.9161(8) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.8899 0.6220 0.8706 0.116 Uiso 1 1 calc R U . . .
H10B H 0.7789 0.6631 0.9288 0.116 Uiso 1 1 calc R U . . .
H10C H 0.9104 0.6256 0.9670 0.116 Uiso 1 1 calc R U . . .
C11 C 0.8811(9) 0.3378(8) 0.8498(7) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.8772 0.2662 0.8640 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3155(10) 0.8723(9) 0.9551(7) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.3400 0.9127 0.9892 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7887(11) 0.6898(10) 0.4869(7) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.7668 0.6304 0.4853 0.104 Uiso 1 1 calc R U . . .
H13B H 0.8518 0.6870 0.4477 0.104 Uiso 1 1 calc R U . . .
H13C H 0.7194 0.7589 0.4700 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3139(11) 1.1095(8) 0.8898(9) 0.079(4) Uani 1 1 d . . . . .
H14A H 0.2939 1.0850 0.9473 0.119 Uiso 1 1 calc R U . . .
H14B H 0.2767 1.1886 0.8751 0.119 Uiso 1 1 calc R U . . .
H14C H 0.4002 1.0835 0.8873 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3770(9) 0.4299(8) 0.6632(8) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.2895 0.4523 0.6578 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4418(11) 0.3039(8) 0.6977(9) 0.087(5) Uani 1 1 d . . . . .
H16A H 0.4263 0.2664 0.6577 0.130 Uiso 1 1 calc R U . . .
H16B H 0.4119 0.2850 0.7530 0.130 Uiso 1 1 calc R U . . .
H16C H 0.5273 0.2822 0.7038 0.130 Uiso 1 1 calc R U . . .
C17 C 0.8862(11) 0.1960(8) 0.7141(9) 0.092(5) Uani 1 1 d . . . . .
H17A H 0.9188 0.1707 0.7728 0.138 Uiso 1 1 calc R U . . .
H17B H 0.9349 0.1442 0.6799 0.138 Uiso 1 1 calc R U . . .
H17C H 0.8047 0.2023 0.7128 0.138 Uiso 1 1 calc R U . . .
C18 C 0.8314(11) 0.3498(9) 0.5879(8) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.7528 0.3496 0.5873 0.114 Uiso 1 1 calc R U . . .
H18B H 0.8821 0.3037 0.5505 0.114 Uiso 1 1 calc R U . . .
H18C H 0.8240 0.4236 0.5680 0.114 Uiso 1 1 calc R U . . .
C19 C 0.8864(9) 0.3068(8) 0.6779(8) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.9709 0.2965 0.6751 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2847(11) 1.1123(8) 0.7371(8) 0.075(4) Uani 1 1 d . . . . .
H20A H 0.3685 1.0974 0.7300 0.113 Uiso 1 1 calc R U . . .
H20B H 0.2367 1.1905 0.7252 0.113 Uiso 1 1 calc R U . . .
H20C H 0.2595 1.0798 0.6978 0.113 Uiso 1 1 calc R U . . .
C21 C 0.7049(11) 1.0396(8) 0.8304(8) 0.071(4) Uani 1 1 d . . . . .
H21A H 0.7034 1.1114 0.8098 0.107 Uiso 1 1 calc R U . . .
H21B H 0.7609 1.0017 0.8796 0.107 Uiso 1 1 calc R U . . .
H21C H 0.6255 1.0471 0.8469 0.107 Uiso 1 1 calc R U . . .
C22 C 1.0056(11) 0.3199(10) 0.8597(8) 0.083(4) Uani 1 1 d . . . . .
H22A H 1.0503 0.2876 0.8134 0.125 Uiso 1 1 calc R U . . .
H22B H 1.0401 0.2712 0.9141 0.125 Uiso 1 1 calc R U . . .
H22C H 1.0094 0.3891 0.8580 0.125 Uiso 1 1 calc R U . . .
C24 C 0.8113(11) 0.4055(10) 0.9172(7) 0.078(4) Uani 1 1 d . . . . .
H24A H 0.8298 0.4681 0.9128 0.117 Uiso 1 1 calc R U . . .
H24B H 0.8348 0.3604 0.9743 0.117 Uiso 1 1 calc R U . . .
H24C H 0.7260 0.4303 0.9065 0.117 Uiso 1 1 calc R U . . .
C25 C 0.3918(14) 0.7561(11) 0.9893(9) 0.110(6) Uani 1 1 d . . . . .
H25A H 0.3804 0.7384 1.0501 0.165 Uiso 1 1 calc R U . . .
H25B H 0.4752 0.7420 0.9807 0.165 Uiso 1 1 calc R U . . .
H25C H 0.3702 0.7115 0.9597 0.165 Uiso 1 1 calc R U . . .
C26 C 0.2241(11) 0.4698(11) 0.8330(9) 0.101(5) Uani 1 1 d . . . . .
H26A H 0.1715 0.5470 0.8184 0.151 Uiso 1 1 calc R U . . .
H26B H 0.2036 0.4378 0.8878 0.151 Uiso 1 1 calc R U . . .
H26C H 0.2147 0.4341 0.7891 0.151 Uiso 1 1 calc R U . . .
C27 C 0.9672(10) 0.7768(11) 0.8701(8) 0.089(5) Uani 1 1 d . . . . .
H27A H 1.0189 0.7405 0.9217 0.134 Uiso 1 1 calc R U . . .
H27B H 0.9600 0.8509 0.8529 0.134 Uiso 1 1 calc R U . . .
H27C H 1.0014 0.7376 0.8246 0.134 Uiso 1 1 calc R U . . .
C29 C 0.4215(11) 0.4577(10) 0.5784(8) 0.078(4) Uani 1 1 d . . . . .
H29A H 0.5078 0.4325 0.5833 0.117 Uiso 1 1 calc R U . . .
H29B H 0.3844 0.5361 0.5579 0.117 Uiso 1 1 calc R U . . .
H29C H 0.4016 0.4227 0.5383 0.117 Uiso 1 1 calc R U . . .
C30 C 0.3737(13) 0.5100(11) 0.9036(9) 0.101(5) Uani 1 1 d . . . . .
H30A H 0.4538 0.5070 0.8997 0.151 Uiso 1 1 calc R U . . .
H30B H 0.3648 0.4733 0.9604 0.151 Uiso 1 1 calc R U . . .
H30C H 0.3154 0.5855 0.8930 0.151 Uiso 1 1 calc R U . . .
C31 C 0.1826(12) 0.9044(12) 0.9704(9) 0.104(5) Uani 1 1 d . . . . .
H31A H 0.1548 0.8614 0.9435 0.156 Uiso 1 1 calc R U . . .
H31B H 0.1373 0.9812 0.9459 0.156 Uiso 1 1 calc R U . . .
H31C H 0.1713 0.8909 1.0315 0.156 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5240(18) 0.842(2) 0.648(6) 0.093(7) Uani 0.044(4) 1 d D U P A 1
C34 C 0.1408(13) 0.9120(12) 0.6724(9) 0.108(5) Uani 1 1 d D U . . .
H34A H 0.0773 0.8862 0.6785 0.130 Uiso 1 1 calc R U . . .
H34B H 0.1048 0.9882 0.6415 0.130 Uiso 1 1 calc R U . . .
C32 C 0.1808(12) 0.9096(12) 0.7591(9) 0.097(5) Uani 1 1 d D U . . .
H32A H 0.1438 0.9843 0.7688 0.116 Uiso 1 1 calc R U . . .
H32B H 0.1488 0.8665 0.8006 0.116 Uiso 1 1 calc R U . . .
C33 C 0.222(2) 0.942(2) 0.5556(16) 0.082(8) Uani 0.67(4) 1 d D U P B 1
H33A H 0.2549 0.9843 0.5785 0.123 Uiso 0.67(4) 1 calc R U P B 1
H33B H 0.1401 0.9872 0.5349 0.123 Uiso 0.67(4) 1 calc R U P B 1
H33C H 0.2696 0.9136 0.5087 0.123 Uiso 0.67(4) 1 calc R U P B 1
C33A C 0.246(4) 0.879(5) 0.5318(15) 0.093(12) Uani 0.33(4) 1 d D U P B 2
H33D H 0.3032 0.9108 0.5248 0.140 Uiso 0.33(4) 1 calc R U P B 2
H33E H 0.1706 0.9308 0.5017 0.140 Uiso 0.33(4) 1 calc R U P B 2
H33F H 0.2765 0.8133 0.5085 0.140 Uiso 0.33(4) 1 calc R U P B 2
C35 C 0.1966(10) 0.7743(9) 0.5945(9) 0.078(4) Uani 1 1 d . . . . .
H35A H 0.2428 0.7524 0.5448 0.094 Uiso 1 1 calc R U . . .
H35B H 0.1114 0.8082 0.5764 0.094 Uiso 1 1 calc R U . . .
C28 C 0.2208(11) 0.6756(9) 0.6627(9) 0.080(4) Uani 1 1 d . U . . .
H28A H 0.1617 0.6942 0.7065 0.096 Uiso 1 1 calc R U . . .
H28B H 0.2121 0.6198 0.6378 0.096 Uiso 1 1 calc R U . . .
Cl1A Cl 0.5746(3) 0.6552(2) 0.8048(2) 0.0743(11) Uani 0.956(4) 1 d D U P A 2
Cl2A Cl 0.5281(3) 0.7690(3) 0.5935(3) 0.0863(12) Uani 0.956(4) 1 d D 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
Au2 P1 2.307(4) . ?
Au2 P4 2.313(4) . ?
Au1 P2 2.300(4) . ?
Au1 P3 2.310(4) . ?
P1 N3 1.614(7) . ?
P1 C11 1.839(11) . ?
P1 C19 1.841(10) . ?
P2 N1 1.634(8) . ?
P2 C3 1.871(12) . ?
P2 C4 1.836(10) . ?
P3 N6 1.603(9) . ?
P3 C7 1.848(10) . ?
P3 C12 1.856(11) . ?
P4 N4 1.627(8) . ?
P4 C8 1.856(10) . ?
P4 C15 1.842(11) . ?
Mg1 Cl1 2.49(2) . ?
Mg1 N1 2.082(8) . ?
Mg1 N2 2.385(8) . ?
Mg1 N3 2.072(8) . ?
Mg1 Cl2 2.42(2) . ?
Mg1 Cl1A 2.487(5) . ?
Mg1 Cl2A 2.412(6) . ?
Mg2 Cl1 2.43(2) . ?
Mg2 N6 2.107(8) . ?
Mg2 N4 2.097(8) . ?
Mg2 N5 2.339(9) . ?
Mg2 Cl2 2.44(2) . ?
Mg2 Cl1A 2.440(6) . ?
Mg2 Cl2A 2.424(5) . ?
N1 C1 1.453(10) . ?
N2 C2 1.465(12) . ?
N2 C9 1.466(11) . ?
N2 C13 1.455(13) . ?
N6 C32 1.402(14) . ?
N3 C5 1.477(11) . ?
N4 C28 1.464(14) . ?
N5 C34 1.399(14) . ?
N5 C33 1.454(14) . ?
N5 C33A 1.46(2) . ?
N5 C35 1.432(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C9 1.535(14) . ?
C2 H2 0.82(10) . ?
C2 C5 1.511(15) . ?
C3 H3 1.0000 . ?
C3 C10 1.552(15) . ?
C3 C27 1.512(14) . ?
C4 H4 1.0000 . ?
C4 C6 1.546(15) . ?
C4 C21 1.515(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C14 1.528(16) . ?
C7 C20 1.507(14) . ?
C8 H8 1.0000 . ?
C8 C26 1.542(15) . ?
C8 C30 1.505(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C22 1.472(15) . ?
C11 C24 1.574(15) . ?
C12 H12 1.0000 . ?
C12 C25 1.489(16) . ?
C12 C31 1.544(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.579(13) . ?
C15 C29 1.492(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C19 1.538(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.521(16) . ?
C19 H19 1.0000 . ?
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 . ?
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 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C32 1.494(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C28 1.501(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
P1 Au2 P4 174.33(9) . . ?
P2 Au1 P3 171.06(10) . . ?
N3 P1 Au2 108.0(3) . . ?
N3 P1 C11 113.6(5) . . ?
N3 P1 C19 111.3(5) . . ?
C11 P1 Au2 109.6(4) . . ?
C11 P1 C19 103.3(5) . . ?
C19 P1 Au2 111.0(4) . . ?
N1 P2 Au1 109.6(3) . . ?
N1 P2 C3 113.0(5) . . ?
N1 P2 C4 110.7(4) . . ?
C3 P2 Au1 112.4(3) . . ?
C4 P2 Au1 108.5(3) . . ?
C4 P2 C3 102.3(5) . . ?
N6 P3 Au1 108.9(3) . . ?
N6 P3 C7 111.9(5) . . ?
N6 P3 C12 112.8(5) . . ?
C7 P3 Au1 108.6(4) . . ?
C7 P3 C12 102.5(5) . . ?
C12 P3 Au1 111.9(4) . . ?
N4 P4 Au2 110.3(3) . . ?
N4 P4 C8 112.6(5) . . ?
N4 P4 C15 110.7(5) . . ?
C8 P4 Au2 111.0(4) . . ?
C15 P4 Au2 108.4(4) . . ?
C15 P4 C8 103.7(5) . . ?
N1 Mg1 Cl1 131.8(19) . . ?
N1 Mg1 N2 78.8(3) . . ?
N1 Mg1 Cl2 85.6(15) . . ?
N1 Mg1 Cl1A 106.8(2) . . ?
N1 Mg1 Cl2A 115.2(3) . . ?
N2 Mg1 Cl1 148.1(18) . . ?
N2 Mg1 Cl2 105.6(15) . . ?
N2 Mg1 Cl1A 173.5(2) . . ?
N2 Mg1 Cl2A 92.2(3) . . ?
N3 Mg1 Cl1 81.3(9) . . ?
N3 Mg1 N1 111.6(4) . . ?
N3 Mg1 N2 78.1(3) . . ?
N3 Mg1 Cl2 162.8(16) . . ?
N3 Mg1 Cl1A 96.6(2) . . ?
N3 Mg1 Cl2A 129.0(3) . . ?
Cl2 Mg1 Cl1 87.8(8) . . ?
Cl2A Mg1 Cl1A 88.3(2) . . ?
Cl1 Mg2 Cl2 88.6(9) . . ?
N6 Mg2 Cl1 120.8(19) . . ?
N6 Mg2 N5 78.2(4) . . ?
N6 Mg2 Cl2 93.6(18) . . ?
N6 Mg2 Cl1A 96.8(3) . . ?
N6 Mg2 Cl2A 125.9(3) . . ?
N4 Mg2 Cl1 82.7(13) . . ?
N4 Mg2 N6 117.4(3) . . ?
N4 Mg2 N5 78.9(3) . . ?
N4 Mg2 Cl2 148(2) . . ?
N4 Mg2 Cl1A 103.7(3) . . ?
N4 Mg2 Cl2A 113.0(3) . . ?
N5 Mg2 Cl1 158.4(19) . . ?
N5 Mg2 Cl2 101.0(12) . . ?
N5 Mg2 Cl1A 175.0(3) . . ?
N5 Mg2 Cl2A 93.6(3) . . ?
Cl2A Mg2 Cl1A 89.1(2) . . ?
Mg2 Cl1 Mg1 90.3(7) . . ?
P2 N1 Mg1 126.0(4) . . ?
C1 N1 P2 118.7(6) . . ?
C1 N1 Mg1 115.2(6) . . ?
C2 N2 Mg1 104.8(5) . . ?
C2 N2 C9 114.0(8) . . ?
C9 N2 Mg1 102.7(5) . . ?
C13 N2 Mg1 119.5(6) . . ?
C13 N2 C2 107.3(9) . . ?
C13 N2 C9 108.6(8) . . ?
P3 N6 Mg2 130.0(5) . . ?
C32 N6 P3 118.6(7) . . ?
C32 N6 Mg2 111.4(8) . . ?
P1 N3 Mg1 131.3(4) . . ?
C5 N3 P1 121.2(6) . . ?
C5 N3 Mg1 107.5(5) . . ?
P4 N4 Mg2 128.5(5) . . ?
C28 N4 P4 118.0(7) . . ?
C28 N4 Mg2 113.5(6) . . ?
C34 N5 Mg2 107.1(8) . . ?
C34 N5 C33 97.8(16) . . ?
C34 N5 C33A 130(2) . . ?
C34 N5 C35 112.6(10) . . ?
C33 N5 Mg2 118.5(10) . . ?
C33A N5 Mg2 114(2) . . ?
C35 N5 Mg2 105.2(6) . . ?
C35 N5 C33 115.4(15) . . ?
C35 N5 C33A 82(3) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C9 109.5(8) . . ?
H1A C1 H1B 108.2 . . ?
C9 C1 H1A 109.8 . . ?
C9 C1 H1B 109.8 . . ?
N2 C2 H2 117(7) . . ?
N2 C2 C5 114.4(8) . . ?
C5 C2 H2 111(8) . . ?
P2 C3 H3 108.7 . . ?
C10 C3 P2 106.8(8) . . ?
C10 C3 H3 108.7 . . ?
C27 C3 P2 114.2(8) . . ?
C27 C3 H3 108.7 . . ?
C27 C3 C10 109.6(10) . . ?
P2 C4 H4 108.5 . . ?
C6 C4 P2 109.3(7) . . ?
C6 C4 H4 108.5 . . ?
C21 C4 P2 111.3(7) . . ?
C21 C4 H4 108.5 . . ?
C21 C4 C6 110.6(9) . . ?
N3 C5 C2 109.6(9) . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7 108.9 . . ?
C14 C7 P3 111.3(8) . . ?
C14 C7 H7 108.9 . . ?
C20 C7 P3 108.4(7) . . ?
C20 C7 H7 108.9 . . ?
C20 C7 C14 110.5(10) . . ?
P4 C8 H8 107.3 . . ?
C26 C8 P4 114.0(9) . . ?
C26 C8 H8 107.3 . . ?
C30 C8 P4 108.4(7) . . ?
C30 C8 H8 107.3 . . ?
C30 C8 C26 112.2(10) . . ?
N2 C9 C1 111.6(7) . . ?
N2 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C1 C9 H9A 109.3 . . ?
C1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 108.4 . . ?
C22 C11 P1 115.1(8) . . ?
C22 C11 H11 108.4 . . ?
C22 C11 C24 106.6(11) . . ?
C24 C11 P1 109.8(7) . . ?
C24 C11 H11 108.4 . . ?
P3 C12 H12 105.3 . . ?
C25 C12 P3 111.8(8) . . ?
C25 C12 H12 105.3 . . ?
C25 C12 C31 113.5(10) . . ?
C31 C12 P3 114.6(10) . . ?
C31 C12 H12 105.3 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P4 C15 H15 109.6 . . ?
C16 C15 P4 110.1(9) . . ?
C16 C15 H15 109.6 . . ?
C29 C15 P4 108.9(7) . . ?
C29 C15 H15 109.6 . . ?
C29 C15 C16 109.1(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
P1 C19 H19 107.6 . . ?
C17 C19 P1 113.5(8) . . ?
C17 C19 H19 107.6 . . ?
C18 C19 P1 109.8(7) . . ?
C18 C19 C17 110.4(10) . . ?
C18 C19 H19 107.6 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 H27A 109.5 . . ?
C3 C27 H27B 109.5 . . ?
C3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C31 H31A 109.5 . . ?
C12 C31 H31B 109.5 . . ?
C12 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Mg1 Cl2 Mg2 91.7(7) . . ?
N5 C34 H34A 108.0 . . ?
N5 C34 H34B 108.0 . . ?
N5 C34 C32 117.4(12) . . ?
H34A C34 H34B 107.2 . . ?
C32 C34 H34A 108.0 . . ?
C32 C34 H34B 108.0 . . ?
N6 C32 C34 118.0(11) . . ?
N6 C32 H32A 107.8 . . ?
N6 C32 H32B 107.8 . . ?
C34 C32 H32A 107.8 . . ?
C34 C32 H32B 107.8 . . ?
H32A C32 H32B 107.1 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C33A H33D 109.5 . . ?
N5 C33A H33E 109.5 . . ?
N5 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N5 C35 H35A 109.1 . . ?
N5 C35 H35B 109.1 . . ?
N5 C35 C28 112.7(11) . . ?
H35A C35 H35B 107.8 . . ?
C28 C35 H35A 109.1 . . ?
C28 C35 H35B 109.1 . . ?
N4 C28 C35 111.8(9) . . ?
N4 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
C35 C28 H28A 109.3 . . ?
C35 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
Mg2 Cl1A Mg1 90.2(2) . . ?
Mg1 Cl2A Mg2 92.3(2) . . ?

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
Au2 P1 N3 Mg1 11.9(7) . . . . ?
Au2 P1 N3 C5 -169.7(7) . . . . ?
Au2 P1 C11 C22 -172.1(8) . . . . ?
Au2 P1 C11 C24 -51.9(8) . . . . ?
Au2 P1 C19 C17 -65.5(9) . . . . ?
Au2 P1 C19 C18 58.6(8) . . . . ?
Au2 P4 N4 Mg2 -22.3(7) . . . . ?
Au2 P4 N4 C28 158.0(8) . . . . ?
Au2 P4 C8 C26 -170.0(8) . . . . ?
Au2 P4 C8 C30 64.4(9) . . . . ?
Au2 P4 C15 C16 59.9(8) . . . . ?
Au2 P4 C15 C29 -59.8(8) . . . . ?
Au1 P2 N1 Mg1 -23.2(6) . . . . ?
Au1 P2 N1 C1 160.8(6) . . . . ?
Au1 P2 C3 C10 68.7(8) . . . . ?
Au1 P2 C3 C27 -170.0(8) . . . . ?
Au1 P2 C4 C6 -64.2(7) . . . . ?
Au1 P2 C4 C21 58.2(9) . . . . ?
Au1 P3 N6 Mg2 15.6(7) . . . . ?
Au1 P3 N6 C32 -162.9(9) . . . . ?
Au1 P3 C7 C14 -58.8(8) . . . . ?
Au1 P3 C7 C20 63.0(9) . . . . ?
Au1 P3 C12 C25 -51.6(11) . . . . ?
Au1 P3 C12 C31 177.5(8) . . . . ?
P1 N3 C5 C2 124.8(8) . . . . ?
P2 N1 C1 C9 -147.4(6) . . . . ?
P3 N6 C32 C34 148.9(11) . . . . ?
P4 N4 C28 C35 -147.7(9) . . . . ?
Mg1 N1 C1 C9 36.2(9) . . . . ?
Mg1 N2 C2 C5 -12.9(11) . . . . ?
Mg1 N2 C9 C1 41.6(9) . . . . ?
Mg1 N3 C5 C2 -56.4(9) . . . . ?
Mg2 N6 C32 C34 -29.9(16) . . . . ?
Mg2 N4 C28 C35 32.5(13) . . . . ?
Mg2 N5 C34 C32 7.5(16) . . . . ?
Mg2 N5 C35 C28 38.3(11) . . . . ?
N1 P2 C3 C10 -56.0(8) . . . . ?
N1 P2 C3 C27 65.3(10) . . . . ?
N1 P2 C4 C6 56.1(8) . . . . ?
N1 P2 C4 C21 178.5(8) . . . . ?
N1 C1 C9 N2 -54.1(10) . . . . ?
N2 C2 C5 N3 45.4(13) . . . . ?
N6 P3 C7 C14 -179.1(7) . . . . ?
N6 P3 C7 C20 -57.3(9) . . . . ?
N6 P3 C12 C25 71.7(11) . . . . ?
N6 P3 C12 C31 -59.2(10) . . . . ?
N3 P1 C11 C22 -51.2(10) . . . . ?
N3 P1 C11 C24 69.0(9) . . . . ?
N3 P1 C19 C17 174.1(8) . . . . ?
N3 P1 C19 C18 -61.8(9) . . . . ?
N4 P4 C8 C26 65.9(10) . . . . ?
N4 P4 C8 C30 -59.8(10) . . . . ?
N4 P4 C15 C16 -179.1(7) . . . . ?
N4 P4 C15 C29 61.3(9) . . . . ?
N5 C34 C32 N6 14(2) . . . . ?
N5 C35 C28 N4 -49.2(15) . . . . ?
C2 N2 C9 C1 -71.2(10) . . . . ?
C3 P2 N1 Mg1 103.1(6) . . . . ?
C3 P2 N1 C1 -72.9(8) . . . . ?
C3 P2 C4 C6 176.8(7) . . . . ?
C3 P2 C4 C21 -60.8(9) . . . . ?
C4 P2 N1 Mg1 -142.8(5) . . . . ?
C4 P2 N1 C1 41.2(9) . . . . ?
C4 P2 C3 C10 -175.1(7) . . . . ?
C4 P2 C3 C27 -53.8(10) . . . . ?
C7 P3 N6 Mg2 135.8(6) . . . . ?
C7 P3 N6 C32 -42.8(10) . . . . ?
C7 P3 C12 C25 -167.7(10) . . . . ?
C7 P3 C12 C31 61.3(10) . . . . ?
C8 P4 N4 Mg2 102.3(7) . . . . ?
C8 P4 N4 C28 -77.5(10) . . . . ?
C8 P4 C15 C16 -58.2(9) . . . . ?
C8 P4 C15 C29 -177.8(8) . . . . ?
C9 N2 C2 C5 98.6(10) . . . . ?
C11 P1 N3 Mg1 -109.9(7) . . . . ?
C11 P1 N3 C5 68.6(9) . . . . ?
C11 P1 C19 C17 51.9(10) . . . . ?
C11 P1 C19 C18 176.0(8) . . . . ?
C12 P3 N6 Mg2 -109.3(6) . . . . ?
C12 P3 N6 C32 72.2(11) . . . . ?
C12 P3 C7 C14 59.8(9) . . . . ?
C12 P3 C7 C20 -178.5(9) . . . . ?
C13 N2 C2 C5 -141.0(10) . . . . ?
C13 N2 C9 C1 169.2(9) . . . . ?
C15 P4 N4 Mg2 -142.2(6) . . . . ?
C15 P4 N4 C28 38.0(10) . . . . ?
C15 P4 C8 C26 -53.7(10) . . . . ?
C15 P4 C8 C30 -179.4(9) . . . . ?
C19 P1 N3 Mg1 134.0(6) . . . . ?
C19 P1 N3 C5 -47.5(10) . . . . ?
C19 P1 C11 C22 69.5(10) . . . . ?
C19 P1 C11 C24 -170.3(8) . . . . ?
C34 N5 C35 C28 -78.0(13) . . . . ?
C33 N5 C34 C32 -115.6(17) . . . . ?
C33 N5 C35 C28 170.9(16) . . . . ?
C33A N5 C34 C32 -138(3) . . . . ?
C33A N5 C35 C28 151(2) . . . . ?
C35 N5 C34 C32 122.7(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t-1_a
_database_code_depnum_ccdc_archive 'CCDC 2249845'
loop_
_audit_author_name
_audit_author_address
q
;Dalton
China
;
_audit_update_record             
;
2023-03-19 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7919(8)
_cell_length_b                   12.9748(9)
_cell_length_c                   22.3011(15)
_cell_angle_alpha                93.839(2)
_cell_angle_beta                 98.412(2)
_cell_angle_gamma                109.612(2)
_cell_volume                     3154.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      26.774
_cell_measurement_theta_min      2.281
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      190.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6267
_reflns_number_total             11061
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.005
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_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
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
