# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1431065'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C24 H48 Cl3 Mg2 O6, C15 H26 Al Cl3 N Si'
_chemical_formula_sum            'C39 H74 Al Cl6 Mg2 N O6 Si'
_chemical_formula_weight         969.42
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.5415(9)
_cell_length_b                   13.8802(5)
_cell_length_c                   19.5602(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.428(5)
_cell_angle_gamma                90
_cell_volume                     4971.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21595
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      28.8853
_cell_measurement_theta_min      3.1185
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2950
_exptl_crystal_description       block
_exptl_crystal_F_000             2069.1114
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54746
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9174
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8052   77.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6646   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6646   77.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8052   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8052  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8052   77.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega  -95.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6646  179.0000 -150.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0278278000
_diffrn_orient_matrix_UB_12      0.0087415000
_diffrn_orient_matrix_UB_13      -0.0147064000
_diffrn_orient_matrix_UB_21      -0.0254611000
_diffrn_orient_matrix_UB_22      -0.0072830000
_diffrn_orient_matrix_UB_23      -0.0357269000
_diffrn_orient_matrix_UB_31      -0.0086375000
_diffrn_orient_matrix_UB_32      0.0498160000
_diffrn_orient_matrix_UB_33      -0.0026107000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -26
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -14
_reflns_number_gt                9222
_reflns_number_total             12079
_reflns_odcompleteness_completeness 91.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.89
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6923
_refine_diff_density_min         -0.6000
_refine_diff_density_rms         0.1008
_refine_ls_d_res_high            0.7342
_refine_ls_d_res_low             6.5192
_refine_ls_goodness_of_fit_ref   1.0521
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    126
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.0517
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+3.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1011
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Al1 Al 0.39795(3) 0.22808(4) 0.64520(3) 0.01729(12) Uani 1.000000 . .
Mg1 Mg 0.57046(4) 0.73856(5) 0.85658(3) 0.01879(14) Uani 1.000000 . .
Mg2 Mg 0.59706(4) 0.73484(5) 1.02491(3) 0.01931(14) Uani 1.000000 . .
Si1 Si 0.38442(3) 0.38248(4) 0.52623(3) 0.01744(11) Uani 1.000000 . .
Cl4 Cl 0.52777(3) 0.85504(3) 0.92928(3) 0.02375(11) Uani 1.000000 . .
Cl6 Cl 0.68885(3) 0.73779(4) 0.96235(3) 0.02486(11) Uani 1.000000 . .
Cl5 Cl 0.53282(3) 0.61375(3) 0.92674(3) 0.02485(11) Uani 1.000000 . .
Cl1 Cl 0.40316(3) 0.07420(4) 0.65777(3) 0.02697(12) Uani 1.000000 . .
Cl3 Cl 0.47951(3) 0.28752(4) 0.74175(3) 0.02819(12) Uani 1.000000 . .
Cl2 Cl 0.29400(3) 0.27381(4) 0.64959(3) 0.02707(12) Uani 1.000000 . .
O6 O 0.51580(8) 0.73023(9) 1.06990(7) 0.0218(3) Uani 1.000000 D .
O1 O 0.59829(7) 0.85422(9) 0.80163(7) 0.0191(3) Uani 1.000000 . .
O2 O 0.47171(7) 0.73268(10) 0.76936(7) 0.0234(3) Uani 1.000000 . .
O5 O 0.64821(8) 0.84642(10) 1.09624(7) 0.0252(3) Uani 1.000000 . .
O3 O 0.60729(8) 0.63782(10) 0.79952(7) 0.0228(3) Uani 1.000000 . .
O4 O 0.65172(9) 0.62912(10) 1.09804(8) 0.0278(3) Uani 1.000000 . .
N1 N 0.40981(8) 0.26804(11) 0.56157(8) 0.0155(3) Uani 1.000000 . .
C1 C 0.44131(10) 0.20595(13) 0.52138(9) 0.0162(4) Uani 1.000000 . .
C2 C 0.51733(11) 0.20481(13) 0.53684(10) 0.0186(4) Uani 1.000000 . .
C6 C 0.39591(11) 0.14679(14) 0.46513(10) 0.0194(4) Uani 1.000000 . .
C4 C 0.50177(12) 0.08928(15) 0.44005(11) 0.0265(5) Uani 1.000000 . .
H4 H 0.52230(12) 0.04982(15) 0.41250(11) 0.0318(5) Uiso 1.000000 R .
C5 C 0.42782(12) 0.08997(14) 0.42513(11) 0.0250(4) Uani 1.000000 . .
H5 H 0.39738(12) 0.05087(14) 0.38664(11) 0.0300(5) Uiso 1.000000 R .
C9 C 0.62641(12) 0.31880(16) 0.57686(13) 0.0310(5) Uani 1.000000 . .
H9a H 0.6595(5) 0.27330(17) 0.5658(8) 0.0465(7) Uiso 1.000000 GR .
H9b H 0.60146(13) 0.3578(9) 0.5336(5) 0.0465(7) Uiso 1.000000 GR .
H9c H 0.6545(6) 0.3610(8) 0.6170(3) 0.0465(7) Uiso 1.000000 GR .
C10 C 0.31407(11) 0.14219(14) 0.44618(10) 0.0221(4) Uani 1.000000 . .
H10 H 0.30096(11) 0.18572(14) 0.48046(10) 0.0265(5) Uiso 1.000000 R .
C19 C 0.54383(11) 0.92991(14) 0.77274(11) 0.0222(4) Uani 1.000000 . .
H19a H 0.52795(11) 0.93291(14) 0.71887(11) 0.0266(5) Uiso 1.000000 R .
H19b H 0.50057(11) 0.91881(14) 0.78697(11) 0.0266(5) Uiso 1.000000 R .
C11 C 0.27338(12) 0.17786(16) 0.36813(11) 0.0297(5) Uani 1.000000 . .
H11a H 0.2894(6) 0.2434(4) 0.3627(3) 0.0446(7) Uiso 1.000000 GR .
H11b H 0.2841(7) 0.1351(7) 0.33331(12) 0.0446(7) Uiso 1.000000 GR .
H11c H 0.22071(13) 0.1778(11) 0.3586(3) 0.0446(7) Uiso 1.000000 GR .
C18 C 0.58289(12) 1.02093(15) 0.80675(11) 0.0266(5) Uani 1.000000 . .
H18a H 0.55916(12) 1.07868(15) 0.77876(11) 0.0319(5) Uiso 1.000000 R .
H18b H 0.58561(12) 1.02776(15) 0.85801(11) 0.0319(5) Uiso 1.000000 R .
C3 C 0.54603(12) 0.14658(14) 0.49557(11) 0.0236(4) Uani 1.000000 . .
H3 H 0.59727(12) 0.14627(14) 0.50585(11) 0.0283(5) Uiso 1.000000 R .
C27 C 0.58934(12) 0.53630(14) 0.79517(11) 0.0263(4) Uani 1.000000 . .
H27a H 0.61337(12) 0.50430(14) 0.84279(11) 0.0316(5) Uiso 1.000000 R .
H27b H 0.53590(12) 0.52682(14) 0.78020(11) 0.0316(5) Uiso 1.000000 R .
C12 C 0.28940(12) 0.04002(16) 0.45629(12) 0.0297(5) Uani 1.000000 . .
H12a H 0.3019(8) -0.0042(2) 0.4234(6) 0.0445(7) Uiso 1.000000 GR .
H12b H 0.3141(6) 0.0195(4) 0.5069(2) 0.0445(7) Uiso 1.000000 GR .
H12c H 0.23645(17) 0.0395(3) 0.4450(8) 0.0445(7) Uiso 1.000000 GR .
C14 C 0.28388(11) 0.40037(15) 0.48245(12) 0.0289(5) Uani 1.000000 . .
H14a H 0.26475(17) 0.3563(8) 0.4410(5) 0.0434(7) Uiso 1.000000 GR .
H14b H 0.26011(14) 0.3872(11) 0.5181(3) 0.0434(7) Uiso 1.000000 GR .
H14c H 0.27398(12) 0.4670(3) 0.4653(7) 0.0434(7) Uiso 1.000000 GR .
C13 C 0.42624(12) 0.40751(15) 0.45564(11) 0.0281(5) Uani 1.000000 . .
H13a H 0.47954(13) 0.4042(11) 0.4780(2) 0.0422(7) Uiso 1.000000 GR .
H13b H 0.4093(7) 0.3595(7) 0.4166(4) 0.0422(7) Uiso 1.000000 GR .
H13c H 0.4119(7) 0.4720(5) 0.4353(6) 0.0422(7) Uiso 1.000000 GR .
C35 C 0.68000(13) 0.92990(16) 1.07427(13) 0.0326(5) Uani 1.000000 . .
H35a H 0.73399(13) 0.92697(16) 1.09463(13) 0.0391(6) Uiso 1.000000 R .
H35b H 0.66420(13) 0.93405(16) 1.02045(13) 0.0391(6) Uiso 1.000000 R .
C15 C 0.41337(12) 0.47445(15) 0.60044(11) 0.0275(5) Uani 1.000000 . .
H15a H 0.3899(6) 0.4608(6) 0.6362(4) 0.0412(7) Uiso 1.000000 GR .
H15b H 0.46653(15) 0.4721(7) 0.6245(5) 0.0412(7) Uiso 1.000000 GR .
H15c H 0.3989(7) 0.53867(18) 0.57959(16) 0.0412(7) Uiso 1.000000 GR .
C17 C 0.65751(12) 1.00377(15) 0.80179(11) 0.0270(5) Uani 1.000000 . .
H17a H 0.65735(12) 1.01680(15) 0.75197(11) 0.0325(5) Uiso 1.000000 R .
H17b H 0.69507(12) 1.04447(15) 0.83704(11) 0.0325(5) Uiso 1.000000 R .
C23 C 0.46451(12) 0.72402(16) 0.69281(11) 0.0265(5) Uani 1.000000 . .
H23a H 0.50064(12) 0.76546(16) 0.68189(11) 0.0318(5) Uiso 1.000000 R .
H23b H 0.47206(12) 0.65649(16) 0.68077(11) 0.0318(5) Uiso 1.000000 R .
C26 C 0.61775(12) 0.49697(16) 0.73831(12) 0.0293(5) Uani 1.000000 . .
H26a H 0.62907(12) 0.42741(16) 0.74592(12) 0.0351(6) Uiso 1.000000 R .
H26b H 0.58216(12) 0.50697(16) 0.68847(12) 0.0351(6) Uiso 1.000000 R .
C25 C 0.68645(12) 0.55585(16) 0.75092(12) 0.0300(5) Uani 1.000000 . .
H25a H 0.72854(12) 0.52735(16) 0.79008(12) 0.0360(6) Uiso 1.000000 R .
H25b H 0.69831(12) 0.56053(16) 0.70578(12) 0.0360(6) Uiso 1.000000 R .
C7 C 0.56984(11) 0.26304(14) 0.59898(11) 0.0212(4) Uani 1.000000 . .
H7 H 0.54065(11) 0.31058(14) 0.61580(11) 0.0255(5) Uiso 1.000000 R .
C24 C 0.66687(12) 0.65370(17) 0.77330(13) 0.0317(5) Uani 1.000000 . .
H24a H 0.65179(12) 0.69819(17) 0.73108(13) 0.0380(6) Uiso 1.000000 R .
H24b H 0.70927(12) 0.68199(17) 0.81223(13) 0.0380(6) Uiso 1.000000 R .
C16 C 0.67049(11) 0.89797(15) 0.82084(12) 0.0279(5) Uani 1.000000 . .
H16a H 0.69829(11) 0.88984(15) 0.87356(12) 0.0335(6) Uiso 1.000000 R .
H16b H 0.69835(11) 0.86783(15) 0.79283(12) 0.0335(6) Uiso 1.000000 R .
C8 C 0.60889(12) 0.19579(17) 0.66310(11) 0.0308(5) Uani 1.000000 . .
H8a H 0.57256(12) 0.1613(8) 0.6779(6) 0.0462(7) Uiso 1.000000 GR .
H8b H 0.6387(7) 0.1493(7) 0.6481(3) 0.0462(7) Uiso 1.000000 GR .
H8c H 0.6404(7) 0.2339(2) 0.7043(3) 0.0462(7) Uiso 1.000000 GR .
C31 C 0.69032(15) 0.54904(18) 1.08093(14) 0.0411(6) Uani 1.000000 . .
H31a H 0.66891(15) 0.53240(18) 1.02852(14) 0.0493(7) Uiso 1.000000 R .
H31b H 0.74256(15) 0.56501(18) 1.09271(14) 0.0493(7) Uiso 1.000000 R .
C28 C 0.66072(14) 0.61870(17) 1.17422(12) 0.0338(5) Uani 1.000000 . .
H28a H 0.70721(14) 0.64818(17) 1.20559(12) 0.0405(6) Uiso 1.000000 R .
H28b H 0.61991(14) 0.64992(17) 1.18471(12) 0.0405(6) Uiso 1.000000 R .
C32 C 0.64928(12) 0.86747(15) 1.16890(11) 0.0247(4) Uani 1.000000 . .
H32a H 0.61181(12) 0.82934(15) 1.18029(11) 0.0297(5) Uiso 1.000000 R .
H32b H 0.69778(12) 0.85300(15) 1.20568(11) 0.0297(5) Uiso 1.000000 R .
C33 C 0.63262(14) 0.97458(16) 1.16762(13) 0.0363(5) Uani 1.000000 . .
H33a H 0.58030(14) 0.98556(16) 1.15945(13) 0.0435(7) Uiso 1.000000 R .
H33b H 0.66238(14) 1.00560(16) 1.21407(13) 0.0435(7) Uiso 1.000000 R .
C29 C 0.66111(16) 0.51272(18) 1.18719(14) 0.0429(6) Uani 1.000000 . .
H29a H 0.69721(16) 0.49590(18) 1.23551(14) 0.0515(8) Uiso 1.000000 R .
H29b H 0.61227(16) 0.49032(18) 1.18495(14) 0.0515(8) Uiso 1.000000 R .
C30 C 0.6818(2) 0.4681(2) 1.12669(18) 0.0648(10) Uani 1.000000 . .
H30a H 0.6432(2) 0.4234(2) 1.09748(18) 0.0778(12) Uiso 1.000000 R .
H30b H 0.7282(2) 0.4318(2) 1.14711(18) 0.0778(12) Uiso 1.000000 R .
C34 C 0.65247(19) 1.01364(18) 1.10444(17) 0.0534(8) Uani 1.000000 . .
H34a H 0.69065(19) 1.06385(18) 1.12163(17) 0.0641(9) Uiso 1.000000 R .
H34b H 0.60908(19) 1.04203(18) 1.06683(17) 0.0641(9) Uiso 1.000000 R .
C36 C 0.47210(11) 0.81319(16) 1.07314(12) 0.0281(5) Uani 1.000000 D .
H36a H 0.47911(11) 0.83118(16) 1.12412(12) 0.0338(6) Uiso 0.773(5) R 1
H36b H 0.48316(11) 0.86937(16) 1.04759(12) 0.0338(6) Uiso 0.773(5) R 1
H36c H 0.49249(11) 0.84209(16) 1.12240(12) 0.0338(6) Uiso 0.227(5) R 2
H36d H 0.47583(11) 0.86186(16) 1.03761(12) 0.0338(6) Uiso 0.227(5) R 2
C39 C 0.47761(19) 0.6407(3) 1.0739(3) 0.0267(8) Uani 0.773(5) D 1
H39a H 0.47773(19) 0.5956(3) 1.0347(3) 0.0321(10) Uiso 0.773(5) R 1
H39b H 0.50074(19) 0.6087(3) 1.1217(3) 0.0321(10) Uiso 0.773(5) R 1
C39A C 0.4619(6) 0.6558(10) 1.0610(13) 0.0267(8) Uani 0.227(5) D 2
H39c H 0.4721(6) 0.6005(10) 1.0341(13) 0.0321(10) Uiso 0.227(5) R 2
H39d H 0.4628(6) 0.6329(10) 1.1092(13) 0.0321(10) Uiso 0.227(5) R 2
C38 C 0.40034(17) 0.6726(2) 1.0640(2) 0.0420(9) Uani 0.773(5) D 1
H38a H 0.36388(17) 0.6301(2) 1.0293(2) 0.0503(10) Uiso 0.773(5) R 1
H38b H 0.39210(17) 0.6725(2) 1.1111(2) 0.0503(10) Uiso 0.773(5) R 1
C37 C 0.39592(19) 0.7749(3) 1.0336(2) 0.0470(11) Uani 0.773(5) D 1
H37a H 0.35872(19) 0.8136(3) 1.0450(2) 0.0564(13) Uiso 0.773(5) R 1
H37b H 0.38439(19) 0.7742(3) 0.9802(2) 0.0564(13) Uiso 0.773(5) R 1
C20 C 0.39953(12) 0.74408(17) 0.77446(13) 0.0321(5) Uani 1.000000 . .
H20a H 0.39252(12) 0.69843(17) 0.81035(13) 0.0385(6) Uiso 1.000000 R .
H20b H 0.39254(12) 0.81057(17) 0.78913(13) 0.0385(6) Uiso 1.000000 R .
C22 C 0.38788(13) 0.75644(18) 0.65016(13) 0.0380(6) Uani 1.000000 . .
H22a H 0.38505(13) 0.82731(18) 0.64413(13) 0.0455(7) Uiso 1.000000 R .
H22b H 0.36907(13) 0.72545(18) 0.60155(13) 0.0455(7) Uiso 1.000000 R .
C21 C 0.34719(13) 0.7224(2) 0.69854(14) 0.0449(6) Uani 1.000000 . .
H21a H 0.33654(13) 0.6526(2) 0.69211(14) 0.0539(8) Uiso 1.000000 R .
H21b H 0.30078(13) 0.7581(2) 0.68813(14) 0.0539(8) Uiso 1.000000 R .
C38A C 0.3882(6) 0.6987(9) 1.0187(7) 0.0420(9) Uani 0.227(5) D 2
H38c H 0.3823(6) 0.7091(9) 0.9668(7) 0.0503(10) Uiso 0.227(5) R 2
H38d H 0.3479(6) 0.6575(9) 1.0215(7) 0.0503(10) Uiso 0.227(5) R 2
C37A C 0.3917(5) 0.7937(11) 1.0585(9) 0.0470(11) Uani 0.227(5) D 2
H37c H 0.3808(5) 0.7860(11) 1.1040(9) 0.0564(13) Uiso 0.227(5) R 2
H37d H 0.3596(5) 0.8435(11) 1.0271(9) 0.0564(13) Uiso 0.227(5) R 2


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
Al1 Cl1 2.1483(7) . ?
Al1 Cl3 2.1648(7) . ?
Al1 Cl2 2.1582(7) . ?
Al1 N1 1.8172(16) . ?
Mg1 Mg2 3.1494(9) . ?
Mg1 Cl4 2.4819(8) . ?
Mg1 Cl6 2.5083(8) . ?
Mg1 Cl5 2.4759(8) . ?
Mg1 O1 2.1063(14) . ?
Mg1 O2 2.0840(15) . ?
Mg1 O3 2.0688(15) . ?
Mg2 Cl4 2.5196(8) . ?
Mg2 Cl6 2.4997(8) . ?
Mg2 Cl5 2.5309(8) . ?
Mg2 O6 2.0678(15) . ?
Mg2 O5 2.0906(15) . ?
Mg2 O4 2.0674(15) . ?
Si1 N1 1.7343(16) . ?
Si1 C14 1.866(2) . ?
Si1 C13 1.866(2) . ?
Si1 C15 1.866(2) . ?
O6 C36 1.448(2) . ?
O6 C39 1.466(3) . ?
O6 C39A 1.442(9) . ?
O1 C19 1.461(2) . ?
O1 C16 1.460(2) . ?
O2 C23 1.459(2) . ?
O2 C20 1.457(3) . ?
O5 C35 1.449(2) . ?
O5 C32 1.444(2) . ?
O3 C27 1.448(2) . ?
O3 C24 1.444(2) . ?
O4 C31 1.447(3) . ?
O4 C28 1.445(2) . ?
N1 C1 1.441(2) . ?
C1 C2 1.409(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.521(3) . ?
C6 C5 1.401(3) . ?
C6 C10 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C4 C3 1.380(3) . ?
C5 H5 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C9 C7 1.530(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.536(3) . ?
C10 C12 1.533(3) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C18 1.506(3) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C17 1.514(3) . ?
C3 H3 0.9500 . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C26 1.508(3) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C34 1.487(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C16 1.515(3) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C22 1.506(3) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C25 1.517(3) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C24 1.517(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.536(3) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C30 1.481(4) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C28 C29 1.492(3) . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.520(3) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C33 C34 1.519(3) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C30 1.511(4) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 H36c 0.9900 . ?
C36 H36d 0.9900 . ?
C36 C37 1.514(4) . ?
C36 C37A 1.520(9) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C39 C38 1.520(5) . ?
C39A H39c 0.9900 . ?
C39A H39d 0.9900 . ?
C39A C38A 1.510(9) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C37 1.529(5) . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.511(3) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C21 1.509(4) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C38A H38c 0.9900 . ?
C38A H38d 0.9900 . ?
C38A C37A 1.520(9) . ?
C37A H37c 0.9900 . ?
C37A H37d 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
Cl3 Al1 Cl1 106.74(3) . . ?
Cl2 Al1 Cl1 107.19(3) . . ?
Cl2 Al1 Cl3 105.65(3) . . ?
N1 Al1 Cl1 113.00(6) . . ?
N1 Al1 Cl3 112.50(6) . . ?
N1 Al1 Cl2 111.32(6) . . ?
Cl4 Mg1 Mg2 51.51(2) . . ?
Cl6 Mg1 Mg2 50.91(2) . . ?
Cl6 Mg1 Cl4 85.87(3) . . ?
Cl5 Mg1 Mg2 51.80(2) . . ?
Cl5 Mg1 Cl4 85.06(3) . . ?
Cl5 Mg1 Cl6 84.65(3) . . ?
O1 Mg1 Mg2 124.62(5) . . ?
O1 Mg1 Cl4 89.66(4) . . ?
O1 Mg1 Cl6 95.51(4) . . ?
O1 Mg1 Cl5 174.70(5) . . ?
O2 Mg1 Mg2 128.54(5) . . ?
O2 Mg1 Cl4 95.40(5) . . ?
O2 Mg1 Cl6 177.46(5) . . ?
O2 Mg1 Cl5 93.27(5) . . ?
O2 Mg1 O1 86.69(6) . . ?
O3 Mg1 Mg2 126.26(5) . . ?
O3 Mg1 Cl4 177.72(5) . . ?
O3 Mg1 Cl6 92.73(5) . . ?
O3 Mg1 Cl5 93.02(5) . . ?
O3 Mg1 O1 92.26(6) . . ?
O3 Mg1 O2 85.92(6) . . ?
Cl4 Mg2 Mg1 50.440(19) . . ?
Cl6 Mg2 Mg1 51.15(2) . . ?
Cl6 Mg2 Cl4 85.25(2) . . ?
Cl5 Mg2 Mg1 50.247(19) . . ?
Cl5 Mg2 Cl4 83.15(3) . . ?
Cl5 Mg2 Cl6 83.69(2) . . ?
O6 Mg2 Mg1 125.05(5) . . ?
O6 Mg2 Cl4 92.46(5) . . ?
O6 Mg2 Cl6 176.11(5) . . ?
O6 Mg2 Cl5 92.93(5) . . ?
O5 Mg2 Mg1 123.47(5) . . ?
O5 Mg2 Cl4 90.73(5) . . ?
O5 Mg2 Cl6 93.27(5) . . ?
O5 Mg2 Cl5 173.36(5) . . ?
O5 Mg2 O6 89.90(6) . . ?
O4 Mg2 Mg1 126.29(5) . . ?
O4 Mg2 Cl4 176.14(5) . . ?
O4 Mg2 Cl6 93.71(5) . . ?
O4 Mg2 Cl5 93.05(5) . . ?
O4 Mg2 O6 88.37(6) . . ?
O4 Mg2 O5 93.03(6) . . ?
C14 Si1 N1 114.45(9) . . ?
C13 Si1 N1 109.09(9) . . ?
C13 Si1 C14 107.37(10) . . ?
C15 Si1 N1 110.46(8) . . ?
C15 Si1 C14 104.52(10) . . ?
C15 Si1 C13 110.85(10) . . ?
Mg2 Cl4 Mg1 78.05(2) . . ?
Mg2 Cl6 Mg1 77.94(3) . . ?
Mg2 Cl5 Mg1 77.95(2) . . ?
C36 O6 Mg2 123.11(12) . . ?
C19 O1 Mg1 117.54(11) . . ?
C16 O1 Mg1 125.74(11) . . ?
C16 O1 C19 107.97(14) . . ?
C23 O2 Mg1 124.98(12) . . ?
C20 O2 Mg1 125.57(13) . . ?
C20 O2 C23 109.29(16) . . ?
C35 O5 Mg2 123.30(12) . . ?
C32 O5 Mg2 130.25(12) . . ?
C32 O5 C35 105.64(15) . . ?
C27 O3 Mg1 124.54(12) . . ?
C24 O3 Mg1 124.34(12) . . ?
C24 O3 C27 109.67(15) . . ?
C31 O4 Mg2 124.78(13) . . ?
C28 O4 Mg2 129.19(13) . . ?
C28 O4 C31 106.02(16) . . ?
Si1 N1 Al1 121.98(9) . . ?
C1 N1 Al1 121.43(12) . . ?
C1 N1 Si1 116.59(12) . . ?
C2 C1 N1 120.57(16) . . ?
C6 C1 N1 120.09(16) . . ?
C6 C1 C2 119.33(17) . . ?
C3 C2 C1 119.37(18) . . ?
C7 C2 C1 122.17(17) . . ?
C7 C2 C3 118.44(18) . . ?
C5 C6 C1 118.80(18) . . ?
C10 C6 C1 122.63(17) . . ?
C10 C6 C5 118.57(17) . . ?
C5 C4 H4 120.39(12) . . ?
C3 C4 H4 120.39(12) . . ?
C3 C4 C5 119.22(19) . . ?
C4 C5 C6 121.77(19) . . ?
H5 C5 C6 119.12(12) . . ?
H5 C5 C4 119.12(12) . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C7 C9 H9a 109.5 . . ?
C7 C9 H9b 109.5 . . ?
C7 C9 H9c 109.5 . . ?
H10 C10 C6 107.87(10) . . ?
C11 C10 C6 111.49(17) . . ?
C11 C10 H10 107.87(11) . . ?
C12 C10 C6 111.15(17) . . ?
C12 C10 H10 107.87(11) . . ?
C12 C10 C11 110.45(16) . . ?
H19a C19 O1 110.93(9) . . ?
H19b C19 O1 110.93(9) . . ?
H19b C19 H19a 109.0 . . ?
C18 C19 O1 104.12(15) . . ?
C18 C19 H19a 110.93(11) . . ?
C18 C19 H19b 110.93(11) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H18a C18 C19 111.57(11) . . ?
H18b C18 C19 111.57(11) . . ?
H18b C18 H18a 109.4 . . ?
C17 C18 C19 101.00(16) . . ?
C17 C18 H18a 111.57(11) . . ?
C17 C18 H18b 111.57(11) . . ?
C4 C3 C2 121.50(19) . . ?
H3 C3 C2 119.25(12) . . ?
H3 C3 C4 119.25(12) . . ?
H27a C27 O3 110.84(10) . . ?
H27b C27 O3 110.84(10) . . ?
H27b C27 H27a 108.9 . . ?
C26 C27 O3 104.58(17) . . ?
C26 C27 H27a 110.84(12) . . ?
C26 C27 H27b 110.84(12) . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H14a C14 Si1 109.5 . . ?
H14b C14 Si1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 Si1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H13a C13 Si1 109.5 . . ?
H13b C13 Si1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 Si1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H35a C35 O5 110.79(12) . . ?
H35b C35 O5 110.79(11) . . ?
H35b C35 H35a 108.9 . . ?
C34 C35 O5 104.80(18) . . ?
C34 C35 H35a 110.79(16) . . ?
C34 C35 H35b 110.79(15) . . ?
H15a C15 Si1 109.5 . . ?
H15b C15 Si1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 Si1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H17a C17 C18 111.24(11) . . ?
H17b C17 C18 111.24(11) . . ?
H17b C17 H17a 109.1 . . ?
C16 C17 C18 102.66(17) . . ?
C16 C17 H17a 111.24(12) . . ?
C16 C17 H17b 111.24(11) . . ?
H23a C23 O2 110.67(10) . . ?
H23b C23 O2 110.67(10) . . ?
H23b C23 H23a 108.8 . . ?
C22 C23 O2 105.36(18) . . ?
C22 C23 H23a 110.67(13) . . ?
C22 C23 H23b 110.67(13) . . ?
H26a C26 C27 111.25(12) . . ?
H26b C26 C27 111.25(12) . . ?
H26b C26 H26a 109.2 . . ?
C25 C26 C27 102.58(17) . . ?
C25 C26 H26a 111.25(12) . . ?
C25 C26 H26b 111.25(12) . . ?
H25a C25 C26 111.09(12) . . ?
H25b C25 C26 111.09(12) . . ?
H25b C25 H25a 109.1 . . ?
C24 C25 C26 103.38(17) . . ?
C24 C25 H25a 111.09(12) . . ?
C24 C25 H25b 111.09(12) . . ?
C9 C7 C2 113.28(17) . . ?
H7 C7 C2 108.08(10) . . ?
H7 C7 C9 108.08(11) . . ?
C8 C7 C2 109.52(17) . . ?
C8 C7 C9 109.64(17) . . ?
C8 C7 H7 108.08(11) . . ?
C25 C24 O3 106.37(17) . . ?
H24a C24 O3 110.46(11) . . ?
H24a C24 C25 110.46(12) . . ?
H24b C24 O3 110.46(11) . . ?
H24b C24 C25 110.46(12) . . ?
H24b C24 H24a 108.6 . . ?
C17 C16 O1 106.03(16) . . ?
H16a C16 O1 110.53(10) . . ?
H16a C16 C17 110.53(12) . . ?
H16b C16 O1 110.53(10) . . ?
H16b C16 C17 110.53(12) . . ?
H16b C16 H16a 108.7 . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H31a C31 O4 110.66(12) . . ?
H31b C31 O4 110.66(14) . . ?
H31b C31 H31a 108.8 . . ?
C30 C31 O4 105.4(2) . . ?
C30 C31 H31a 110.66(18) . . ?
C30 C31 H31b 110.66(19) . . ?
H28a C28 O4 110.66(12) . . ?
H28b C28 O4 110.66(11) . . ?
H28b C28 H28a 108.8 . . ?
C29 C28 O4 105.40(19) . . ?
C29 C28 H28a 110.66(15) . . ?
C29 C28 H28b 110.66(14) . . ?
H32a C32 O5 110.83(10) . . ?
H32b C32 O5 110.83(11) . . ?
H32b C32 H32a 108.9 . . ?
C33 C32 O5 104.61(16) . . ?
C33 C32 H32a 110.83(13) . . ?
C33 C32 H32b 110.83(13) . . ?
H33a C33 C32 110.88(13) . . ?
H33b C33 C32 110.88(12) . . ?
H33b C33 H33a 108.9 . . ?
C34 C33 C32 104.38(19) . . ?
C34 C33 H33a 110.88(16) . . ?
C34 C33 H33b 110.88(16) . . ?
H29a C29 C28 110.76(14) . . ?
H29b C29 C28 110.76(15) . . ?
H29b C29 H29a 108.8 . . ?
C30 C29 C28 104.9(2) . . ?
C30 C29 H29a 110.76(17) . . ?
C30 C29 H29b 110.76(19) . . ?
C29 C30 C31 106.2(2) . . ?
H30a C30 C31 110.48(19) . . ?
H30a C30 C29 110.48(19) . . ?
H30b C30 C31 110.48(17) . . ?
H30b C30 C29 110.48(17) . . ?
H30b C30 H30a 108.7 . . ?
C33 C34 C35 105.9(2) . . ?
H34a C34 C35 110.55(15) . . ?
H34a C34 C33 110.55(16) . . ?
H34b C34 C35 110.55(16) . . ?
H34b C34 C33 110.55(16) . . ?
H34b C34 H34a 108.7 . . ?
H36b C36 H36a 109.4 . . ?
H36d C36 H36c 107.7 . . ?
C37 C36 H36a 111.61(18) . . ?
C37 C36 H36b 111.61(18) . . ?
C37A C36 H36c 107.1(6) . . ?
C37A C36 H36d 108.3(7) . . ?
H39b C39 H39a 108.9 . . ?
C38 C39 H39a 110.9(3) . . ?
C38 C39 H39b 110.9(2) . . ?
H39d C39A H39c 108.498507330(15) . . ?
C38A C39A H39c 110.2(10) . . ?
C38A C39A H39d 110.2(10) . . ?
H38a C38 C39 111.0(2) . . ?
H38b C38 C39 111.0(3) . . ?
H38b C38 H38a 109.0 . . ?
C37 C38 C39 103.9(3) . . ?
C37 C38 H38a 111.0(2) . . ?
C37 C38 H38b 111.0(2) . . ?
H37a C37 C38 111.3(2) . . ?
H37b C37 C38 111.3(2) . . ?
H37b C37 H37a 109.2 . . ?
H20a C20 O2 110.85(11) . . ?
H20b C20 O2 110.85(11) . . ?
H20b C20 H20a 108.9 . . ?
C21 C20 O2 104.51(18) . . ?
C21 C20 H20a 110.85(13) . . ?
C21 C20 H20b 110.85(14) . . ?
H22a C22 C23 111.48(13) . . ?
H22b C22 C23 111.48(13) . . ?
H22b C22 H22a 109.3 . . ?
C21 C22 C23 101.47(19) . . ?
C21 C22 H22a 111.48(15) . . ?
C21 C22 H22b 111.48(14) . . ?
C22 C21 C20 103.30(19) . . ?
H21a C21 C20 111.10(14) . . ?
H21a C21 C22 111.10(15) . . ?
H21b C21 C20 111.10(14) . . ?
H21b C21 C22 111.10(14) . . ?
H21b C21 H21a 109.1 . . ?
H38c C38A C39A 111.5(11) . . ?
H38d C38A C39A 111.5(7) . . ?
H38d C38A H38c 109.322747725(18) . . ?
C37A C38A C39A 101.4(12) . . ?
C37A C38A H38c 111.5(9) . . ?
C37A C38A H38d 111.5(6) . . ?
H37c C37A C38A 112.5(9) . . ?
H37d C37A C38A 112.5(9) . . ?
H37d C37A H37c 110.0 . . ?

_olex2_submission_original_sample_id evb035b
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O6 C36 1 1.4300 0.0100 -0.0181
O6 C39 1 1.4300 0.0100 -0.0358
O6 C39A 1 1.4300 0.0100 -0.0122
C39 C38 1 1.5300 0.0100 0.0099
C39A C38A 1 1.5300 0.0100 0.0203
C37 C36 1 1.5300 0.0100 0.0156
C37 C38 1 1.5300 0.0100 0.0015
C37A C36 1 1.5300 0.0100 0.0103
C37A C38A 1 1.5300 0.0100 0.0099
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1431066'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C15 H26 Al Cl3 N Si, C12 H30 Cl Mg N4'
_chemical_formula_sum            'C27 H56 Al Cl4 Mg N5 Si'
_chemical_formula_weight         671.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.4285(12)
_cell_length_b                   13.2180(7)
_cell_length_c                   17.5260(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.337(8)
_cell_angle_gamma                90
_cell_volume                     3678.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      28.6663
_cell_measurement_theta_min      2.9868
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2132
_exptl_crystal_description       plate
_exptl_crystal_F_000             1443.3940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40914
_diffrn_reflns_theta_full        25.9973
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   71.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756   77.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   87.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   49.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0350   77.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   93.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756  179.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   93.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756  179.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   -6.00   19.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756   45.0000   91.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -55.00   43.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1756  -37.0000  150.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0234018000
_diffrn_orient_matrix_UB_12      -0.0125926000
_diffrn_orient_matrix_UB_13      -0.0235767000
_diffrn_orient_matrix_UB_21      -0.0179377000
_diffrn_orient_matrix_UB_22      -0.0491231000
_diffrn_orient_matrix_UB_23      -0.0070802000
_diffrn_orient_matrix_UB_31      -0.0335396000
_diffrn_orient_matrix_UB_32      0.0174634000
_diffrn_orient_matrix_UB_33      -0.0369858000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -21
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -11
_reflns_number_gt                4509
_reflns_number_total             7220
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.00
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7940
_refine_diff_density_min         -0.8081
_refine_diff_density_rms         0.1737
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.8063
_refine_ls_goodness_of_fit_ref   1.0224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.0224
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+0.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1135
_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:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C20(H20a,H20b), C21(H21a,H21b), C24(H24a,
 H24b), C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C18(H18a,H18b,
 H18c), C19(H19a,H19b,H19c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C26(H26a,
 H26b,H26c), C27(H27a,H27b,H27c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Al1 Al 0.75451(6) 0.12550(8) 0.93361(6) 0.0221(2) Uani 1.000000 .
Mg1 Mg 0.37482(7) 0.74029(8) 0.70267(6) 0.0174(3) Uani 1.000000 .
Cl1 Cl 0.88883(6) 0.14604(8) 0.97476(6) 0.0403(3) Uani 1.000000 .
Cl2 Cl 0.73370(7) 0.10830(8) 1.04542(6) 0.0481(3) Uani 1.000000 .
Cl3 Cl 0.72792(6) -0.01473(7) 0.86517(6) 0.0402(3) Uani 1.000000 .
Cl4 Cl 0.27426(6) 0.86724(7) 0.67132(5) 0.0298(2) Uani 1.000000 .
Si1 Si 0.66461(6) 0.23619(7) 0.76205(5) 0.0184(2) Uani 1.000000 .
N1 N 0.68715(15) 0.22457(19) 0.86811(15) 0.0152(6) Uani 1.000000 .
N2 N 0.46905(16) 0.6175(2) 0.72866(15) 0.0199(6) Uani 1.000000 .
N3 N 0.36724(17) 0.7158(2) 0.57570(16) 0.0245(7) Uani 1.000000 .
N4 N 0.48462(17) 0.8223(2) 0.78762(16) 0.0243(7) Uani 1.000000 .
N5 N 0.32252(15) 0.6334(2) 0.76259(15) 0.0182(6) Uani 1.000000 .
C1 C 0.65326(19) 0.3000(2) 0.90478(17) 0.0142(7) Uani 1.000000 .
C2 C 0.70205(19) 0.3849(2) 0.94473(18) 0.0171(7) Uani 1.000000 .
C3 C 0.6671(2) 0.4581(2) 0.97779(18) 0.0200(8) Uani 1.000000 .
H3 H 0.6997(2) 0.5157(2) 1.00448(18) 0.0239(9) Uiso 1.000000 R
C4 C 0.5867(2) 0.4494(2) 0.97293(18) 0.0218(8) Uani 1.000000 .
H4 H 0.5638(2) 0.5006(2) 0.99552(18) 0.0262(10) Uiso 1.000000 R
C5 C 0.5394(2) 0.3653(3) 0.93474(18) 0.0203(8) Uani 1.000000 .
H5 H 0.4839(2) 0.3590(3) 0.93163(18) 0.0244(9) Uiso 1.000000 R
C6 C 0.57103(19) 0.2897(2) 0.90083(18) 0.0157(7) Uani 1.000000 .
C7 C 0.7920(2) 0.3986(3) 0.95480(19) 0.0225(8) Uani 1.000000 .
H7 H 0.8067(2) 0.3388(3) 0.92845(19) 0.0271(10) Uiso 1.000000 R
C8 C 0.8031(2) 0.4932(3) 0.9102(2) 0.0359(10) Uani 1.000000 .
H8a H 0.7701(11) 0.4861(7) 0.8497(2) 0.0538(15) Uiso 1.000000 GR
H8b H 0.7836(12) 0.5526(4) 0.9306(10) 0.0538(15) Uiso 1.000000 GR
H8c H 0.8628(3) 0.5015(9) 0.9217(11) 0.0538(15) Uiso 1.000000 GR
C9 C 0.8535(2) 0.4002(3) 1.0474(2) 0.0331(9) Uani 1.000000 .
H9a H 0.8401(9) 0.4574(10) 1.0754(4) 0.0496(14) Uiso 1.000000 GR
H9b H 0.8485(10) 0.3369(7) 1.0741(4) 0.0496(14) Uiso 1.000000 GR
H9c H 0.9112(2) 0.4074(17) 1.0520(2) 0.0496(14) Uiso 1.000000 GR
C10 C 0.51649(19) 0.1992(2) 0.86013(19) 0.0189(8) Uani 1.000000 .
H10 H 0.55015(19) 0.1524(2) 0.84107(19) 0.0227(9) Uiso 1.000000 R
C11 C 0.43782(19) 0.2304(3) 0.78297(19) 0.0266(9) Uani 1.000000 .
H11a H 0.4020(7) 0.2732(13) 0.8004(2) 0.0399(13) Uiso 1.000000 GR
H11b H 0.4547(2) 0.2681(14) 0.7442(6) 0.0399(13) Uiso 1.000000 GR
H11c H 0.4065(7) 0.1697(3) 0.7550(7) 0.0399(13) Uiso 1.000000 GR
C12 C 0.4912(2) 0.1415(3) 0.9215(2) 0.0294(9) Uani 1.000000 .
H12a H 0.5419(2) 0.1214(13) 0.9703(6) 0.0441(13) Uiso 1.000000 GR
H12b H 0.4563(11) 0.1850(6) 0.9396(10) 0.0441(13) Uiso 1.000000 GR
H12c H 0.4592(11) 0.0811(8) 0.8940(5) 0.0441(13) Uiso 1.000000 GR
C13 C 0.5886(2) 0.1407(3) 0.6944(2) 0.0258(8) Uani 1.000000 .
H13a H 0.6112(6) 0.0726(3) 0.7122(8) 0.0387(13) Uiso 1.000000 GR
H13b H 0.5349(4) 0.1478(10) 0.6994(10) 0.0387(13) Uiso 1.000000 GR
H13c H 0.5797(10) 0.1513(10) 0.6360(2) 0.0387(13) Uiso 1.000000 GR
C14 C 0.7645(2) 0.2207(3) 0.7483(2) 0.0290(9) Uani 1.000000 .
H14a H 0.8046(5) 0.2734(10) 0.7801(10) 0.0435(13) Uiso 1.000000 GR
H14b H 0.7887(7) 0.1540(6) 0.7689(12) 0.0435(13) Uiso 1.000000 GR
H14c H 0.7529(3) 0.2268(16) 0.6888(3) 0.0435(13) Uiso 1.000000 GR
C15 C 0.6182(2) 0.3625(3) 0.7221(2) 0.0277(9) Uani 1.000000 .
H15a H 0.5649(6) 0.3698(6) 0.7279(11) 0.0416(13) Uiso 1.000000 GR
H15b H 0.6574(6) 0.4156(3) 0.7545(8) 0.0416(13) Uiso 1.000000 GR
H15c H 0.6080(12) 0.3687(6) 0.6630(4) 0.0416(13) Uiso 1.000000 GR
C16 C 0.4847(2) 0.5998(3) 0.6522(2) 0.0270(9) Uani 1.000000 .
H16a H 0.5284(2) 0.6473(3) 0.6516(2) 0.0324(10) Uiso 1.000000 R
H16b H 0.5055(2) 0.5300(3) 0.6529(2) 0.0324(10) Uiso 1.000000 R
C17 C 0.4045(2) 0.6153(2) 0.5746(2) 0.0269(9) Uani 1.000000 .
H17a H 0.3636(2) 0.5617(2) 0.5713(2) 0.0323(10) Uiso 1.000000 R
H17b H 0.4167(2) 0.6098(2) 0.5243(2) 0.0323(10) Uiso 1.000000 R
C18 C 0.4150(2) 0.7954(3) 0.5557(2) 0.0356(10) Uani 1.000000 .
H18a H 0.4124(12) 0.7840(10) 0.4995(6) 0.0534(15) Uiso 1.000000 GR
H18b H 0.3905(9) 0.8616(3) 0.5577(13) 0.0534(15) Uiso 1.000000 GR
H18c H 0.4738(4) 0.7937(11) 0.5967(8) 0.0534(15) Uiso 1.000000 GR
C19 C 0.2793(2) 0.7186(3) 0.5109(2) 0.0357(10) Uani 1.000000 .
H19a H 0.2549(5) 0.7854(6) 0.5111(10) 0.0535(15) Uiso 1.000000 GR
H19b H 0.2790(3) 0.7057(17) 0.4558(3) 0.0535(15) Uiso 1.000000 GR
H19c H 0.2459(4) 0.6667(11) 0.5233(8) 0.0535(15) Uiso 1.000000 GR
C20 C 0.5463(2) 0.6509(3) 0.7996(2) 0.0246(8) Uani 1.000000 .
H20a H 0.5419(2) 0.6353(3) 0.8529(2) 0.0295(10) Uiso 1.000000 R
H20b H 0.5954(2) 0.6137(3) 0.7990(2) 0.0295(10) Uiso 1.000000 R
C21 C 0.5596(2) 0.7635(3) 0.7945(2) 0.0284(9) Uani 1.000000 .
H21a H 0.5718(2) 0.7777(3) 0.7452(2) 0.0341(11) Uiso 1.000000 R
H21b H 0.6089(2) 0.7854(3) 0.8451(2) 0.0341(11) Uiso 1.000000 R
C22 C 0.4913(2) 0.9267(3) 0.7602(2) 0.0342(10) Uani 1.000000 .
H22a H 0.5414(8) 0.9594(6) 0.8020(7) 0.0514(14) Uiso 1.000000 GR
H22b H 0.4958(13) 0.9245(3) 0.7063(7) 0.0514(14) Uiso 1.000000 GR
H22c H 0.4410(6) 0.9652(5) 0.7541(13) 0.0514(14) Uiso 1.000000 GR
C23 C 0.4810(2) 0.8291(3) 0.8704(2) 0.0352(10) Uani 1.000000 .
H23a H 0.5307(7) 0.8652(15) 0.9096(4) 0.0528(15) Uiso 1.000000 GR
H23b H 0.4300(8) 0.8658(15) 0.8647(3) 0.0528(15) Uiso 1.000000 GR
H23c H 0.4797(14) 0.7609(3) 0.8917(6) 0.0528(15) Uiso 1.000000 GR
C24 C 0.4335(2) 0.5253(2) 0.7500(2) 0.0227(8) Uani 1.000000 .
H24a H 0.3952(2) 0.4912(2) 0.6978(2) 0.0273(10) Uiso 1.000000 R
H24b H 0.4796(2) 0.4777(2) 0.7815(2) 0.0273(10) Uiso 1.000000 R
C25 C 0.3853(2) 0.5522(2) 0.8025(2) 0.0220(8) Uani 1.000000 .
H25a H 0.4255(2) 0.5749(2) 0.8587(2) 0.0265(10) Uiso 1.000000 R
H25b H 0.3560(2) 0.4912(2) 0.8099(2) 0.0265(10) Uiso 1.000000 R
C26 C 0.2934(2) 0.6754(3) 0.8244(2) 0.0257(9) Uani 1.000000 .
H26a H 0.2549(10) 0.7319(10) 0.7992(5) 0.0385(13) Uiso 1.000000 GR
H26b H 0.2641(11) 0.6226(5) 0.8414(9) 0.0385(13) Uiso 1.000000 GR
H26c H 0.3420(2) 0.6994(14) 0.8737(6) 0.0385(13) Uiso 1.000000 GR
C27 C 0.2482(2) 0.5911(3) 0.6925(2) 0.0272(9) Uani 1.000000 .
H27a H 0.2229(8) 0.5380(11) 0.7136(3) 0.0408(13) Uiso 1.000000 GR
H27b H 0.2069(6) 0.6450(4) 0.6668(8) 0.0408(13) Uiso 1.000000 GR
H27c H 0.2657(3) 0.5624(14) 0.6505(6) 0.0408(13) Uiso 1.000000 GR


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
Al1 Cl1 2.1640(14) . ?
Al1 Cl2 2.1469(13) . ?
Al1 Cl3 2.1520(14) . ?
Al1 N1 1.817(3) . ?
Mg1 Cl4 2.3229(13) . ?
Mg1 N2 2.219(3) . ?
Mg1 N3 2.198(3) . ?
Mg1 N4 2.169(3) . ?
Mg1 N5 2.173(3) . ?
Si1 N1 1.741(2) . ?
Si1 C13 1.860(3) . ?
Si1 C14 1.865(3) . ?
Si1 C15 1.862(3) . ?
N1 C1 1.438(4) . ?
N2 C16 1.492(4) . ?
N2 C20 1.475(4) . ?
N2 C24 1.484(4) . ?
N3 C17 1.482(4) . ?
N3 C18 1.471(4) . ?
N3 C19 1.485(4) . ?
N4 C21 1.481(4) . ?
N4 C22 1.481(4) . ?
N4 C23 1.481(4) . ?
N5 C25 1.486(4) . ?
N5 C26 1.481(4) . ?
N5 C27 1.479(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.515(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C10 1.512(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.528(4) . ?
C7 C9 1.533(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.533(4) . ?
C10 C12 1.524(4) . ?
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 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.510(4) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
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 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.515(5) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.523(4) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 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
Cl2 Al1 Cl1 105.99(6) . . ?
Cl3 Al1 Cl1 104.40(6) . . ?
Cl3 Al1 Cl2 109.81(6) . . ?
N1 Al1 Cl1 116.67(10) . . ?
N1 Al1 Cl2 110.17(9) . . ?
N1 Al1 Cl3 109.52(9) . . ?
N2 Mg1 Cl4 178.28(9) . . ?
N3 Mg1 Cl4 98.18(8) . . ?
N3 Mg1 N2 80.24(10) . . ?
N4 Mg1 Cl4 99.64(9) . . ?
N4 Mg1 N2 81.71(11) . . ?
N4 Mg1 N3 115.88(11) . . ?
N5 Mg1 Cl4 99.11(8) . . ?
N5 Mg1 N2 81.22(10) . . ?
N5 Mg1 N3 122.09(11) . . ?
N5 Mg1 N4 114.87(10) . . ?
C13 Si1 N1 114.12(14) . . ?
C14 Si1 N1 108.43(14) . . ?
C14 Si1 C13 107.53(16) . . ?
C15 Si1 N1 110.63(14) . . ?
C15 Si1 C13 106.53(16) . . ?
C15 Si1 C14 109.50(16) . . ?
Si1 N1 Al1 122.75(14) . . ?
C1 N1 Al1 119.66(19) . . ?
C1 N1 Si1 117.54(19) . . ?
C16 N2 Mg1 108.89(18) . . ?
C20 N2 Mg1 107.19(19) . . ?
C20 N2 C16 111.3(2) . . ?
C24 N2 Mg1 107.58(19) . . ?
C24 N2 C16 110.3(3) . . ?
C24 N2 C20 111.4(2) . . ?
C17 N3 Mg1 107.56(19) . . ?
C18 N3 Mg1 109.3(2) . . ?
C18 N3 C17 110.2(3) . . ?
C19 N3 Mg1 112.5(2) . . ?
C19 N3 C17 109.4(3) . . ?
C19 N3 C18 107.9(3) . . ?
C21 N4 Mg1 107.0(2) . . ?
C22 N4 Mg1 114.1(2) . . ?
C22 N4 C21 109.3(3) . . ?
C23 N4 Mg1 108.7(2) . . ?
C23 N4 C21 110.2(3) . . ?
C23 N4 C22 107.6(3) . . ?
C25 N5 Mg1 108.90(18) . . ?
C26 N5 Mg1 116.6(2) . . ?
C26 N5 C25 109.5(2) . . ?
C27 N5 Mg1 104.00(18) . . ?
C27 N5 C25 110.0(2) . . ?
C27 N5 C26 107.7(2) . . ?
C2 C1 N1 120.0(3) . . ?
C6 C1 N1 120.5(3) . . ?
C6 C1 C2 119.6(3) . . ?
C3 C2 C1 118.9(3) . . ?
C7 C2 C1 122.5(3) . . ?
C7 C2 C3 118.6(3) . . ?
H3 C3 C2 119.08(19) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.08(19) . . ?
H4 C4 C3 120.45(19) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.45(19) . . ?
H5 C5 C4 119.19(19) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.19(19) . . ?
C5 C6 C1 119.0(3) . . ?
C10 C6 C1 121.8(3) . . ?
C10 C6 C5 119.2(3) . . ?
H7 C7 C2 107.47(18) . . ?
C8 C7 C2 112.4(3) . . ?
C8 C7 H7 107.47(19) . . ?
C9 C7 C2 111.3(3) . . ?
C9 C7 H7 107.47(19) . . ?
C9 C7 C8 110.5(3) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 C6 107.83(17) . . ?
C11 C10 C6 111.3(3) . . ?
C11 C10 H10 107.83(17) . . ?
C12 C10 C6 111.8(3) . . ?
C12 C10 H10 107.83(18) . . ?
C12 C10 C11 110.1(3) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 Si1 109.5 . . ?
H13b C13 Si1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 Si1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 Si1 109.5 . . ?
H14b C14 Si1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 Si1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 Si1 109.5 . . ?
H15b C15 Si1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 Si1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 N2 109.64(17) . . ?
H16b C16 N2 109.64(16) . . ?
H16b C16 H16a 108.2 . . ?
C17 C16 N2 110.1(3) . . ?
C17 C16 H16a 109.64(19) . . ?
C17 C16 H16b 109.64(18) . . ?
C16 C17 N3 110.9(3) . . ?
H17a C17 N3 109.45(18) . . ?
H17a C17 C16 109.45(19) . . ?
H17b C17 N3 109.45(16) . . ?
H17b C17 C16 109.45(17) . . ?
H17b C17 H17a 108.0 . . ?
H18a C18 N3 109.5 . . ?
H18b C18 N3 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N3 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 N3 109.5 . . ?
H19b C19 N3 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 N3 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 N2 109.52(16) . . ?
H20b C20 N2 109.52(17) . . ?
H20b C20 H20a 108.1 . . ?
C21 C20 N2 110.6(3) . . ?
C21 C20 H20a 109.52(18) . . ?
C21 C20 H20b 109.52(18) . . ?
C20 C21 N4 111.7(3) . . ?
H21a C21 N4 109.29(17) . . ?
H21a C21 C20 109.29(18) . . ?
H21b C21 N4 109.29(17) . . ?
H21b C21 C20 109.29(18) . . ?
H21b C21 H21a 107.9 . . ?
H22a C22 N4 109.5 . . ?
H22b C22 N4 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 N4 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 N4 109.5 . . ?
H23b C23 N4 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 N4 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 N2 109.52(16) . . ?
H24b C24 N2 109.52(16) . . ?
H24b C24 H24a 108.1 . . ?
C25 C24 N2 110.6(3) . . ?
C25 C24 H24a 109.52(18) . . ?
C25 C24 H24b 109.52(17) . . ?
C24 C25 N5 111.5(2) . . ?
H25a C25 N5 109.33(16) . . ?
H25a C25 C24 109.33(18) . . ?
H25b C25 N5 109.33(16) . . ?
H25b C25 C24 109.33(17) . . ?
H25b C25 H25a 108.0 . . ?
H26a C26 N5 109.5 . . ?
H26b C26 N5 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 N5 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 N5 109.5 . . ?
H27b C27 N5 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 N5 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?

_olex2_date_sample_data_collection 2015-02-20
_olex2_date_sample_submission    2015-02-20
_olex2_submission_original_sample_id EVB043
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_evbrm063r
_database_code_depnum_ccdc_archive 'CCDC 1431067'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H74 Al Cl8 Mg3 N7 Si'
_chemical_formula_weight         980.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.692(2)
_cell_length_b                   16.2309(12)
_cell_length_c                   16.9709(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.610(11)
_cell_angle_gamma                90.00
_cell_volume                     5170.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6173
_cell_measurement_theta_min      3.1085
_cell_measurement_theta_max      29.8284

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_min  0.92653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_special_details           
;
Data twinned.

Raw data processed in crysalispro as a twin, with 2 parts related by matrix

 1.0017 -0.0014  0.7028 -0.0009 -1.0026  0.0008  0.0002 -0.0005 -1.0013

to give a hklf 5 formatted reflection file.

Refinement against this datafile gave a far superior model than an
initial treatment using non-twinned data.

BASF refined to 0.3918(6).
;


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11759
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2114
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11759
_reflns_number_gt                6255
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0192P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11759
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_restrained_S_all      0.798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.80581(8) 0.26269(10) 0.83207(9) 0.0190(4) Uani 1 1 d . . .
Mg2 Mg 0.47900(9) 0.27952(10) 0.50413(10) 0.0168(4) Uani 1 1 d . . .
Mg3 Mg 0.35840(9) 0.13773(11) 0.42364(10) 0.0177(4) Uani 1 1 d . . .
Mg1 Mg 0.31356(9) 0.33210(10) 0.40276(10) 0.0166(4) Uani 1 1 d . . .
Si1 Si 0.92065(8) 0.23349(9) 1.00602(9) 0.0187(4) Uani 1 1 d . . .
Cl1 Cl 0.40706(7) 0.25126(8) 0.35246(7) 0.0184(3) Uani 1 1 d . . .
Cl2 Cl 0.36258(7) 0.24867(8) 0.53552(7) 0.0189(3) Uani 1 1 d . . .
Cl3 Cl 0.24320(7) 0.20698(8) 0.35285(8) 0.0210(3) Uani 1 1 d . . .
Cl4 Cl 0.42169(7) 0.41750(8) 0.47029(8) 0.0211(3) Uani 1 1 d . . .
Cl5 Cl 0.48658(7) 0.12678(8) 0.50652(8) 0.0201(3) Uani 1 1 d . . .
Cl6 Cl 0.75391(8) 0.36854(9) 0.86460(9) 0.0332(4) Uani 1 1 d . . .
Cl7 Cl 0.73553(7) 0.16106(9) 0.83608(9) 0.0323(4) Uani 1 1 d . . .
Cl8 Cl 0.80180(8) 0.27916(10) 0.70501(8) 0.0370(4) Uani 1 1 d . . .
N14 N 0.8959(2) 0.2478(3) 0.8993(2) 0.0182(10) Uani 1 1 d . . .
N15 N 0.3135(2) 0.0425(3) 0.4825(2) 0.0182(11) Uani 1 1 d . . .
N16 N 0.2344(2) 0.4015(3) 0.4440(3) 0.0210(11) Uani 1 1 d . . .
N17 N 0.5787(2) 0.3095(2) 0.4785(2) 0.0149(10) Uani 1 1 d . . .
N18 N 0.3562(2) 0.0430(3) 0.3321(3) 0.0216(11) Uani 1 1 d . . .
N20 N 0.2769(2) 0.4095(3) 0.2926(3) 0.0212(11) Uani 1 1 d . . .
N22 N 0.5417(2) 0.3021(3) 0.6335(2) 0.0181(10) Uani 1 1 d . . .
C19 C 1.0188(3) 0.2224(3) 1.0468(3) 0.0382(17) Uani 1 1 d . . .
H19A H 1.0354 0.1858 1.0105 0.057 Uiso 1 1 calc R . .
H19B H 1.0317 0.1989 1.1025 0.057 Uiso 1 1 calc R . .
H19C H 1.0412 0.2766 1.0488 0.057 Uiso 1 1 calc R . .
C21 C 0.2235(3) 0.3697(3) 0.2218(3) 0.0312(16) Uani 1 1 d . . .
H21A H 0.2463 0.3251 0.2001 0.047 Uiso 1 1 calc R . .
H21B H 0.2042 0.4106 0.1783 0.047 Uiso 1 1 calc R . .
H21C H 0.1848 0.3471 0.2403 0.047 Uiso 1 1 calc R . .
C23 C 0.9639(3) 0.1667(3) 0.8246(3) 0.0141(12) Uani 1 1 d . . .
C24 C 0.2834(3) -0.0172(3) 0.4138(4) 0.0321(16) Uani 1 1 d . . .
H24A H 0.2720 -0.0695 0.4371 0.039 Uiso 1 1 calc R . .
H24B H 0.2386 0.0053 0.3762 0.039 Uiso 1 1 calc R . .
C25 C 0.5708(3) 0.3712(3) 0.4129(3) 0.0222(13) Uani 1 1 d . . .
H25A H 0.5425 0.3479 0.3599 0.033 Uiso 1 1 calc R . .
H25B H 0.6180 0.3867 0.4096 0.033 Uiso 1 1 calc R . .
H25C H 0.5468 0.4200 0.4255 0.033 Uiso 1 1 calc R . .
C26 C 0.9925(3) 0.3120(3) 0.8539(3) 0.0167(13) Uani 1 1 d . . .
C27 C 0.9757(3) 0.0221(3) 0.8816(3) 0.0307(16) Uani 1 1 d . . .
H27A H 1.0074 0.0046 0.8501 0.046 Uiso 1 1 calc R . .
H27B H 0.9481 -0.0252 0.8907 0.046 Uiso 1 1 calc R . .
H27C H 1.0041 0.0445 0.9351 0.046 Uiso 1 1 calc R . .
C28 C 0.3660(3) 0.0018(3) 0.5524(3) 0.0273(15) Uani 1 1 d . . .
H28A H 0.4035 -0.0232 0.5332 0.041 Uiso 1 1 calc R . .
H28B H 0.3422 -0.0411 0.5750 0.041 Uiso 1 1 calc R . .
H28C H 0.3871 0.0426 0.5954 0.041 Uiso 1 1 calc R . .
C29 C 1.0408(3) 0.3055(3) 0.8095(3) 0.0203(13) Uani 1 1 d . . .
H29 H 1.0677 0.3527 0.8045 0.024 Uiso 1 1 calc R . .
C30 C 0.5241(3) 0.3804(3) 0.6665(3) 0.0332(16) Uani 1 1 d . . .
H30A H 0.5341 0.4263 0.6343 0.050 Uiso 1 1 calc R . .
H30B H 0.5529 0.3862 0.7245 0.050 Uiso 1 1 calc R . .
H30C H 0.4734 0.3807 0.6629 0.050 Uiso 1 1 calc R . .
C31 C 1.0512(3) 0.2337(4) 0.7727(3) 0.0251(14) Uani 1 1 d . . .
H31 H 1.0841 0.2312 0.7417 0.030 Uiso 1 1 calc R . .
C32 C 0.8806(3) 0.0542(3) 0.7500(3) 0.0309(16) Uani 1 1 d . . .
H32A H 0.8438 0.0942 0.7224 0.046 Uiso 1 1 calc R . .
H32B H 0.8579 0.0026 0.7585 0.046 Uiso 1 1 calc R . .
H32C H 0.9116 0.0437 0.7155 0.046 Uiso 1 1 calc R . .
C33 C 0.1840(3) 0.3492(3) 0.4711(3) 0.0300(16) Uani 1 1 d . . .
H33A H 0.1586 0.3127 0.4258 0.045 Uiso 1 1 calc R . .
H33B H 0.1496 0.3843 0.4867 0.045 Uiso 1 1 calc R . .
H33C H 0.2103 0.3160 0.5188 0.045 Uiso 1 1 calc R . .
C34 C 0.1958(3) 0.4504(3) 0.3713(3) 0.0263(14) Uani 1 1 d . . .
H34A H 0.1742 0.4991 0.3895 0.032 Uiso 1 1 calc R . .
H34B H 0.1568 0.4168 0.3350 0.032 Uiso 1 1 calc R . .
C35 C 0.2538(3) 0.0702(3) 0.5118(4) 0.0331(16) Uani 1 1 d . . .
H35A H 0.2727 0.0985 0.5650 0.050 Uiso 1 1 calc R . .
H35B H 0.2257 0.0224 0.5185 0.050 Uiso 1 1 calc R . .
H35C H 0.2235 0.1081 0.4712 0.050 Uiso 1 1 calc R . .
C36 C 1.0133(3) 0.1657(3) 0.7813(3) 0.0220(14) Uani 1 1 d . . .
H36 H 1.0211 0.1156 0.7566 0.026 Uiso 1 1 calc R . .
C37 C 0.8787(3) 0.1399(3) 1.0350(3) 0.0313(15) Uani 1 1 d . . .
H37A H 0.8269 0.1428 1.0101 0.047 Uiso 1 1 calc R . .
H37B H 0.8902 0.1370 1.0953 0.047 Uiso 1 1 calc R . .
H37C H 0.8970 0.0906 1.0148 0.047 Uiso 1 1 calc R . .
C38 C 0.2702(3) 0.4570(3) 0.5151(3) 0.0303(16) Uani 1 1 d . . .
H38A H 0.3001 0.4240 0.5610 0.045 Uiso 1 1 calc R . .
H38B H 0.2340 0.4862 0.5333 0.045 Uiso 1 1 calc R . .
H38C H 0.3000 0.4971 0.4976 0.045 Uiso 1 1 calc R . .
C39 C 0.3341(3) -0.0341(3) 0.3659(3) 0.0289(15) Uani 1 1 d . . .
H39A H 0.3113 -0.0719 0.3196 0.035 Uiso 1 1 calc R . .
H39B H 0.3769 -0.0620 0.4022 0.035 Uiso 1 1 calc R . .
C40 C 0.3344(3) 0.4416(3) 0.2606(3) 0.0316(16) Uani 1 1 d . . .
H40A H 0.3709 0.4688 0.3055 0.047 Uiso 1 1 calc R . .
H40B H 0.3142 0.4813 0.2161 0.047 Uiso 1 1 calc R . .
H40C H 0.3560 0.3958 0.2391 0.047 Uiso 1 1 calc R . .
C41 C 0.9249(3) 0.0885(3) 0.8334(3) 0.0172(13) Uani 1 1 d . . .
H41 H 0.8914 0.1025 0.8654 0.021 Uiso 1 1 calc R . .
C42 C 0.9823(3) 0.3937(3) 0.8914(3) 0.0207(14) Uani 1 1 d . . .
H42 H 0.9539 0.3828 0.9302 0.025 Uiso 1 1 calc R . .
C43 C 0.4250(3) 0.0281(3) 0.3174(3) 0.0296(15) Uani 1 1 d . . .
H43A H 0.4420 0.0793 0.2993 0.044 Uiso 1 1 calc R . .
H43B H 0.4191 -0.0140 0.2744 0.044 Uiso 1 1 calc R . .
H43C H 0.4598 0.0090 0.3686 0.044 Uiso 1 1 calc R . .
C44 C 0.5350(3) 0.2374(3) 0.6922(3) 0.0361(16) Uani 1 1 d . . .
H44A H 0.4879 0.2410 0.7003 0.054 Uiso 1 1 calc R . .
H44B H 0.5719 0.2453 0.7454 0.054 Uiso 1 1 calc R . .
H44C H 0.5408 0.1830 0.6699 0.054 Uiso 1 1 calc R . .
C45 C 0.6232(3) 0.3455(4) 0.5575(3) 0.0330(16) Uani 1 1 d . . .
H45A H 0.6099 0.4040 0.5601 0.040 Uiso 1 1 calc R . .
H45B H 0.6738 0.3438 0.5589 0.040 Uiso 1 1 calc R . .
C46 C 0.9507(3) 0.2414(3) 0.8589(3) 0.0140(12) Uani 1 1 d . . .
C47 C 0.6134(3) 0.2361(3) 0.4571(4) 0.0422(18) Uani 1 1 d . . .
H47A H 0.6192 0.1942 0.5002 0.063 Uiso 1 1 calc R . .
H47B H 0.6603 0.2513 0.4527 0.063 Uiso 1 1 calc R . .
H47C H 0.5840 0.2139 0.4040 0.063 Uiso 1 1 calc R . .
C48 C 0.8904(3) 0.3203(3) 1.0583(3) 0.0386(17) Uani 1 1 d . . .
H48A H 0.9057 0.3725 1.0401 0.058 Uiso 1 1 calc R . .
H48B H 0.9113 0.3148 1.1183 0.058 Uiso 1 1 calc R . .
H48C H 0.8384 0.3194 1.0440 0.058 Uiso 1 1 calc R . .
C49 C 0.3033(3) 0.0620(3) 0.2508(3) 0.0377(18) Uani 1 1 d . . .
H49A H 0.2574 0.0756 0.2588 0.057 Uiso 1 1 calc R . .
H49B H 0.2977 0.0139 0.2144 0.057 Uiso 1 1 calc R . .
H49C H 0.3201 0.1090 0.2255 0.057 Uiso 1 1 calc R . .
C50 C 0.2446(3) 0.4790(3) 0.3227(3) 0.0241(14) Uani 1 1 d . . .
H50A H 0.2170 0.5126 0.2751 0.029 Uiso 1 1 calc R . .
H50B H 0.2827 0.5142 0.3584 0.029 Uiso 1 1 calc R . .
C51 C 0.6154(3) 0.3013(4) 0.6319(3) 0.0340(16) Uani 1 1 d . . .
H51A H 0.6315 0.2435 0.6313 0.041 Uiso 1 1 calc R . .
H51B H 0.6463 0.3279 0.6826 0.041 Uiso 1 1 calc R . .
C52 C 0.9387(3) 0.4526(3) 0.8252(4) 0.0437(19) Uani 1 1 d . . .
H52A H 0.9644 0.4637 0.7850 0.065 Uiso 1 1 calc R . .
H52B H 0.9313 0.5043 0.8511 0.065 Uiso 1 1 calc R . .
H52C H 0.8925 0.4275 0.7968 0.065 Uiso 1 1 calc R . .
C53 C 1.0529(3) 0.4327(3) 0.9422(4) 0.0409(18) Uani 1 1 d . . .
H53A H 1.0787 0.3940 0.9851 0.061 Uiso 1 1 calc R . .
H53B H 1.0432 0.4835 0.9681 0.061 Uiso 1 1 calc R . .
H53C H 1.0818 0.4454 0.9058 0.061 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Al1 N14 1.812(4) . ?
Al1 Cl8 2.151(2) . ?
Al1 Cl6 2.154(2) . ?
Al1 Cl7 2.168(2) . ?
Mg2 N17 2.190(4) . ?
Mg2 N22 2.200(4) . ?
Mg2 Cl5 2.483(2) . ?
Mg2 Cl4 2.495(2) . ?
Mg2 Cl2 2.555(2) . ?
Mg2 Cl1 2.576(2) . ?
Mg2 Mg3 3.292(2) . ?
Mg2 Mg1 3.303(2) . ?
Mg3 N15 2.169(4) . ?
Mg3 N18 2.176(4) . ?
Mg3 Cl3 2.491(2) . ?
Mg3 Cl5 2.497(2) . ?
Mg3 Cl1 2.544(2) . ?
Mg3 Cl2 2.600(2) . ?
Mg3 Mg1 3.266(2) . ?
Mg1 N20 2.186(4) . ?
Mg1 N16 2.202(4) . ?
Mg1 Cl3 2.460(2) . ?
Mg1 Cl4 2.508(2) . ?
Mg1 Cl2 2.555(2) . ?
Mg1 Cl1 2.606(2) . ?
Si1 N14 1.743(4) . ?
Si1 C19 1.854(6) . ?
Si1 C48 1.856(5) . ?
Si1 C37 1.865(5) . ?
N14 C46 1.447(6) . ?
N15 C28 1.473(6) . ?
N15 C35 1.478(6) . ?
N15 C24 1.493(6) . ?
N16 C34 1.471(6) . ?
N16 C33 1.482(6) . ?
N16 C38 1.500(6) . ?
N17 C25 1.470(6) . ?
N17 C47 1.474(6) . ?
N17 C45 1.482(6) . ?
N18 C43 1.470(6) . ?
N18 C49 1.489(6) . ?
N18 C39 1.496(6) . ?
N20 C50 1.460(6) . ?
N20 C21 1.484(6) . ?
N20 C40 1.489(6) . ?
N22 C51 1.460(6) . ?
N22 C30 1.472(6) . ?
N22 C44 1.481(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C36 1.384(6) . ?
C23 C46 1.403(6) . ?
C23 C41 1.515(6) . ?
C24 C39 1.491(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.383(6) . ?
C26 C46 1.428(7) . ?
C26 C42 1.510(6) . ?
C27 C41 1.528(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.367(7) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.365(7) . ?
C31 H31 0.9500 . ?
C32 C41 1.526(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C50 1.516(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C42 C52 1.525(7) . ?
C42 C53 1.533(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C51 1.499(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N14 Al1 Cl8 112.33(15) . . ?
N14 Al1 Cl6 113.25(16) . . ?
Cl8 Al1 Cl6 106.35(9) . . ?
N14 Al1 Cl7 113.06(16) . . ?
Cl8 Al1 Cl7 107.22(9) . . ?
Cl6 Al1 Cl7 104.00(8) . . ?
N17 Mg2 N22 83.95(16) . . ?
N17 Mg2 Cl5 99.92(12) . . ?
N22 Mg2 Cl5 97.88(13) . . ?
N17 Mg2 Cl4 97.17(12) . . ?
N22 Mg2 Cl4 99.12(13) . . ?
Cl5 Mg2 Cl4 157.00(9) . . ?
N17 Mg2 Cl2 178.38(13) . . ?
N22 Mg2 Cl2 95.33(13) . . ?
Cl5 Mg2 Cl2 81.62(7) . . ?
Cl4 Mg2 Cl2 81.49(6) . . ?
N17 Mg2 Cl1 95.52(12) . . ?
N22 Mg2 Cl1 179.05(14) . . ?
Cl5 Mg2 Cl1 81.42(6) . . ?
Cl4 Mg2 Cl1 81.73(7) . . ?
Cl2 Mg2 Cl1 85.21(6) . . ?
N17 Mg2 Mg3 130.58(12) . . ?
N22 Mg2 Mg3 130.34(13) . . ?
Cl5 Mg2 Mg3 48.79(5) . . ?
Cl4 Mg2 Mg3 108.22(7) . . ?
Cl2 Mg2 Mg3 50.91(5) . . ?
Cl1 Mg2 Mg3 49.56(5) . . ?
N17 Mg2 Mg1 129.89(12) . . ?
N22 Mg2 Mg1 130.11(13) . . ?
Cl5 Mg2 Mg1 108.14(7) . . ?
Cl4 Mg2 Mg1 48.86(5) . . ?
Cl2 Mg2 Mg1 49.72(5) . . ?
Cl1 Mg2 Mg1 50.80(5) . . ?
Mg3 Mg2 Mg1 59.37(5) . . ?
N15 Mg3 N18 84.40(17) . . ?
N15 Mg3 Cl3 96.04(13) . . ?
N18 Mg3 Cl3 98.98(14) . . ?
N15 Mg3 Cl5 99.97(13) . . ?
N18 Mg3 Cl5 98.63(14) . . ?
Cl3 Mg3 Cl5 157.21(9) . . ?
N15 Mg3 Cl1 178.17(14) . . ?
N18 Mg3 Cl1 95.83(13) . . ?
Cl3 Mg3 Cl1 82.13(7) . . ?
Cl5 Mg3 Cl1 81.79(7) . . ?
N15 Mg3 Cl2 94.85(13) . . ?
N18 Mg3 Cl2 178.74(15) . . ?
Cl3 Mg3 Cl2 82.11(7) . . ?
Cl5 Mg3 Cl2 80.48(6) . . ?
Cl1 Mg3 Cl2 84.95(6) . . ?
N15 Mg3 Mg1 127.16(13) . . ?
N18 Mg3 Mg1 131.18(14) . . ?
Cl3 Mg3 Mg1 48.32(5) . . ?
Cl5 Mg3 Mg1 108.90(7) . . ?
Cl1 Mg3 Mg1 51.48(5) . . ?
Cl2 Mg3 Mg1 50.07(5) . . ?
N15 Mg3 Mg2 130.58(13) . . ?
N18 Mg3 Mg2 130.22(14) . . ?
Cl3 Mg3 Mg2 108.79(7) . . ?
Cl5 Mg3 Mg2 48.44(5) . . ?
Cl1 Mg3 Mg2 50.41(5) . . ?
Cl2 Mg3 Mg2 49.71(5) . . ?
Mg1 Mg3 Mg2 60.48(5) . . ?
N20 Mg1 N16 84.01(16) . . ?
N20 Mg1 Cl3 100.04(13) . . ?
N16 Mg1 Cl3 98.77(13) . . ?
N20 Mg1 Cl4 95.05(13) . . ?
N16 Mg1 Cl4 99.02(13) . . ?
Cl3 Mg1 Cl4 157.72(9) . . ?
N20 Mg1 Cl2 176.27(14) . . ?
N16 Mg1 Cl2 96.07(13) . . ?
Cl3 Mg1 Cl2 83.64(7) . . ?
Cl4 Mg1 Cl2 81.26(7) . . ?
N20 Mg1 Cl1 95.30(13) . . ?
N16 Mg1 Cl1 179.30(14) . . ?
Cl3 Mg1 Cl1 81.47(7) . . ?
Cl4 Mg1 Cl1 80.89(6) . . ?
Cl2 Mg1 Cl1 84.61(6) . . ?
N20 Mg1 Mg3 131.03(13) . . ?
N16 Mg1 Mg3 130.82(13) . . ?
Cl3 Mg1 Mg3 49.13(5) . . ?
Cl4 Mg1 Mg3 108.66(7) . . ?
Cl2 Mg1 Mg3 51.29(5) . . ?
Cl1 Mg1 Mg3 49.81(5) . . ?
N20 Mg1 Mg2 127.75(13) . . ?
N16 Mg1 Mg2 130.40(14) . . ?
Cl3 Mg1 Mg2 109.27(7) . . ?
Cl4 Mg1 Mg2 48.52(5) . . ?
Cl2 Mg1 Mg2 49.74(5) . . ?
Cl1 Mg1 Mg2 50.00(5) . . ?
Mg3 Mg1 Mg2 60.15(5) . . ?
N14 Si1 C19 109.4(2) . . ?
N14 Si1 C48 111.5(2) . . ?
C19 Si1 C48 110.1(3) . . ?
N14 Si1 C37 112.1(2) . . ?
C19 Si1 C37 108.5(3) . . ?
C48 Si1 C37 105.2(3) . . ?
Mg3 Cl1 Mg2 80.03(6) . . ?
Mg3 Cl1 Mg1 78.71(6) . . ?
Mg2 Cl1 Mg1 79.19(6) . . ?
Mg1 Cl2 Mg2 80.54(7) . . ?
Mg1 Cl2 Mg3 78.64(6) . . ?
Mg2 Cl2 Mg3 79.38(6) . . ?
Mg1 Cl3 Mg3 82.56(7) . . ?
Mg2 Cl4 Mg1 82.62(7) . . ?
Mg2 Cl5 Mg3 82.77(7) . . ?
C46 N14 Si1 118.0(3) . . ?
C46 N14 Al1 116.0(3) . . ?
Si1 N14 Al1 125.8(2) . . ?
C28 N15 C35 107.5(4) . . ?
C28 N15 C24 110.7(4) . . ?
C35 N15 C24 106.9(4) . . ?
C28 N15 Mg3 114.0(3) . . ?
C35 N15 Mg3 114.5(3) . . ?
C24 N15 Mg3 102.9(3) . . ?
C34 N16 C33 110.2(4) . . ?
C34 N16 C38 110.4(4) . . ?
C33 N16 C38 106.9(4) . . ?
C34 N16 Mg1 104.2(3) . . ?
C33 N16 Mg1 114.3(3) . . ?
C38 N16 Mg1 110.9(3) . . ?
C25 N17 C47 108.3(4) . . ?
C25 N17 C45 108.3(4) . . ?
C47 N17 C45 110.5(4) . . ?
C25 N17 Mg2 114.0(3) . . ?
C47 N17 Mg2 112.4(3) . . ?
C45 N17 Mg2 103.2(3) . . ?
C43 N18 C49 107.3(4) . . ?
C43 N18 C39 108.5(4) . . ?
C49 N18 C39 109.0(4) . . ?
C43 N18 Mg3 114.7(3) . . ?
C49 N18 Mg3 111.9(3) . . ?
C39 N18 Mg3 105.2(3) . . ?
C50 N20 C21 110.0(4) . . ?
C50 N20 C40 108.5(4) . . ?
C21 N20 C40 106.7(4) . . ?
C50 N20 Mg1 102.1(3) . . ?
C21 N20 Mg1 114.3(3) . . ?
C40 N20 Mg1 115.0(3) . . ?
C51 N22 C30 111.5(4) . . ?
C51 N22 C44 107.4(4) . . ?
C30 N22 C44 106.0(4) . . ?
C51 N22 Mg2 103.9(3) . . ?
C30 N22 Mg2 113.4(3) . . ?
C44 N22 Mg2 114.6(3) . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C36 C23 C46 118.6(5) . . ?
C36 C23 C41 120.1(5) . . ?
C46 C23 C41 121.3(5) . . ?
C39 C24 N15 111.9(4) . . ?
C39 C24 H24A 109.2 . . ?
N15 C24 H24A 109.2 . . ?
C39 C24 H24B 109.2 . . ?
N15 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N17 C25 H25A 109.5 . . ?
N17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C46 118.3(5) . . ?
C29 C26 C42 119.8(5) . . ?
C46 C26 C42 121.8(5) . . ?
C41 C27 H27A 109.5 . . ?
C41 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C41 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N15 C28 H28A 109.5 . . ?
N15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N15 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C26 122.5(5) . . ?
C31 C29 H29 118.7 . . ?
C26 C29 H29 118.7 . . ?
N22 C30 H30A 109.5 . . ?
N22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C29 118.4(5) . . ?
C36 C31 H31 120.8 . . ?
C29 C31 H31 120.8 . . ?
C41 C32 H32A 109.5 . . ?
C41 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C41 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N16 C33 H33A 109.5 . . ?
N16 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N16 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N16 C34 C50 111.7(4) . . ?
N16 C34 H34A 109.3 . . ?
C50 C34 H34A 109.3 . . ?
N16 C34 H34B 109.3 . . ?
C50 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
N15 C35 H35A 109.5 . . ?
N15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 C23 122.9(5) . . ?
C31 C36 H36 118.6 . . ?
C23 C36 H36 118.6 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N16 C38 H38A 109.5 . . ?
N16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 N18 112.0(4) . . ?
C24 C39 H39A 109.2 . . ?
N18 C39 H39A 109.2 . . ?
C24 C39 H39B 109.2 . . ?
N18 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N20 C40 H40A 109.5 . . ?
N20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C41 C32 112.3(4) . . ?
C23 C41 C27 112.0(4) . . ?
C32 C41 C27 109.7(4) . . ?
C23 C41 H41 107.5 . . ?
C32 C41 H41 107.5 . . ?
C27 C41 H41 107.5 . . ?
C26 C42 C52 110.9(4) . . ?
C26 C42 C53 112.6(4) . . ?
C52 C42 C53 111.6(4) . . ?
C26 C42 H42 107.1 . . ?
C52 C42 H42 107.1 . . ?
C53 C42 H42 107.1 . . ?
N18 C43 H43A 109.5 . . ?
N18 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N18 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N22 C44 H44A 109.5 . . ?
N22 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N22 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N17 C45 C51 112.9(4) . . ?
N17 C45 H45A 109.0 . . ?
C51 C45 H45A 109.0 . . ?
N17 C45 H45B 109.0 . . ?
C51 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C23 C46 C26 119.1(5) . . ?
C23 C46 N14 121.2(5) . . ?
C26 C46 N14 119.8(5) . . ?
N17 C47 H47A 109.5 . . ?
N17 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N17 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N18 C49 H49A 109.5 . . ?
N18 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N18 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N20 C50 C34 111.7(4) . . ?
N20 C50 H50A 109.3 . . ?
C34 C50 H50A 109.3 . . ?
N20 C50 H50B 109.3 . . ?
C34 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
N22 C51 C45 111.5(5) . . ?
N22 C51 H51A 109.3 . . ?
C45 C51 H51A 109.3 . . ?
N22 C51 H51B 109.3 . . ?
C45 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C42 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
N17 Mg2 Mg3 N15 126.3(2) . . . . ?
N22 Mg2 Mg3 N15 3.3(3) . . . . ?
Cl5 Mg2 Mg3 N15 62.95(17) . . . . ?
Cl4 Mg2 Mg3 N15 -116.64(18) . . . . ?
Cl2 Mg2 Mg3 N15 -54.55(17) . . . . ?
Cl1 Mg2 Mg3 N15 -177.99(19) . . . . ?
Mg1 Mg2 Mg3 N15 -115.41(18) . . . . ?
N17 Mg2 Mg3 N18 2.5(3) . . . . ?
N22 Mg2 Mg3 N18 -120.5(2) . . . . ?
Cl5 Mg2 Mg3 N18 -60.84(18) . . . . ?
Cl4 Mg2 Mg3 N18 119.56(18) . . . . ?
Cl2 Mg2 Mg3 N18 -178.35(19) . . . . ?
Cl1 Mg2 Mg3 N18 58.21(18) . . . . ?
Mg1 Mg2 Mg3 N18 120.80(19) . . . . ?
N17 Mg2 Mg3 Cl3 -117.74(16) . . . . ?
N22 Mg2 Mg3 Cl3 119.21(17) . . . . ?
Cl5 Mg2 Mg3 Cl3 178.92(9) . . . . ?
Cl4 Mg2 Mg3 Cl3 -0.68(9) . . . . ?
Cl2 Mg2 Mg3 Cl3 61.41(7) . . . . ?
Cl1 Mg2 Mg3 Cl3 -62.03(7) . . . . ?
Mg1 Mg2 Mg3 Cl3 0.56(6) . . . . ?
N17 Mg2 Mg3 Cl5 63.34(16) . . . . ?
N22 Mg2 Mg3 Cl5 -59.70(17) . . . . ?
Cl4 Mg2 Mg3 Cl5 -179.60(9) . . . . ?
Cl2 Mg2 Mg3 Cl5 -117.50(8) . . . . ?
Cl1 Mg2 Mg3 Cl5 119.06(8) . . . . ?
Mg1 Mg2 Mg3 Cl5 -178.36(8) . . . . ?
N17 Mg2 Mg3 Cl1 -55.71(16) . . . . ?
N22 Mg2 Mg3 Cl1 -178.76(18) . . . . ?
Cl5 Mg2 Mg3 Cl1 -119.06(8) . . . . ?
Cl4 Mg2 Mg3 Cl1 61.35(7) . . . . ?
Cl2 Mg2 Mg3 Cl1 123.44(8) . . . . ?
Mg1 Mg2 Mg3 Cl1 62.59(6) . . . . ?
N17 Mg2 Mg3 Cl2 -179.16(17) . . . . ?
N22 Mg2 Mg3 Cl2 57.80(17) . . . . ?
Cl5 Mg2 Mg3 Cl2 117.50(8) . . . . ?
Cl4 Mg2 Mg3 Cl2 -62.09(7) . . . . ?
Cl1 Mg2 Mg3 Cl2 -123.44(8) . . . . ?
Mg1 Mg2 Mg3 Cl2 -60.85(6) . . . . ?
N17 Mg2 Mg3 Mg1 -118.30(17) . . . . ?
N22 Mg2 Mg3 Mg1 118.66(17) . . . . ?
Cl5 Mg2 Mg3 Mg1 178.36(8) . . . . ?
Cl4 Mg2 Mg3 Mg1 -1.24(6) . . . . ?
Cl2 Mg2 Mg3 Mg1 60.85(6) . . . . ?
Cl1 Mg2 Mg3 Mg1 -62.59(6) . . . . ?
N15 Mg3 Mg1 N20 -123.5(2) . . . . ?
N18 Mg3 Mg1 N20 -3.5(3) . . . . ?
Cl3 Mg3 Mg1 N20 -63.42(17) . . . . ?
Cl5 Mg3 Mg1 N20 117.17(18) . . . . ?
Cl1 Mg3 Mg1 N20 54.91(17) . . . . ?
Cl2 Mg3 Mg1 N20 176.20(19) . . . . ?
Mg2 Mg3 Mg1 N20 115.88(18) . . . . ?
N15 Mg3 Mg1 N16 1.1(3) . . . . ?
N18 Mg3 Mg1 N16 121.2(2) . . . . ?
Cl3 Mg3 Mg1 N16 61.25(18) . . . . ?
Cl5 Mg3 Mg1 N16 -118.15(18) . . . . ?
Cl1 Mg3 Mg1 N16 179.58(19) . . . . ?
Cl2 Mg3 Mg1 N16 -59.12(18) . . . . ?
Mg2 Mg3 Mg1 N16 -119.45(18) . . . . ?
N15 Mg3 Mg1 Cl3 -60.12(16) . . . . ?
N18 Mg3 Mg1 Cl3 59.91(18) . . . . ?
Cl5 Mg3 Mg1 Cl3 -179.41(9) . . . . ?
Cl1 Mg3 Mg1 Cl3 118.33(8) . . . . ?
Cl2 Mg3 Mg1 Cl3 -120.38(8) . . . . ?
Mg2 Mg3 Mg1 Cl3 179.29(8) . . . . ?
N15 Mg3 Mg1 Cl4 121.82(16) . . . . ?
N18 Mg3 Mg1 Cl4 -118.14(18) . . . . ?
Cl3 Mg3 Mg1 Cl4 -178.06(9) . . . . ?
Cl5 Mg3 Mg1 Cl4 2.54(10) . . . . ?
Cl1 Mg3 Mg1 Cl4 -59.73(7) . . . . ?
Cl2 Mg3 Mg1 Cl4 61.57(7) . . . . ?
Mg2 Mg3 Mg1 Cl4 1.24(6) . . . . ?
N15 Mg3 Mg1 Cl2 60.26(16) . . . . ?
N18 Mg3 Mg1 Cl2 -179.71(19) . . . . ?
Cl3 Mg3 Mg1 Cl2 120.38(8) . . . . ?
Cl5 Mg3 Mg1 Cl2 -59.03(7) . . . . ?
Cl1 Mg3 Mg1 Cl2 -121.30(8) . . . . ?
Mg2 Mg3 Mg1 Cl2 -60.33(6) . . . . ?
N15 Mg3 Mg1 Cl1 -178.44(17) . . . . ?
N18 Mg3 Mg1 Cl1 -58.41(18) . . . . ?
Cl3 Mg3 Mg1 Cl1 -118.33(8) . . . . ?
Cl5 Mg3 Mg1 Cl1 62.27(7) . . . . ?
Cl2 Mg3 Mg1 Cl1 121.30(8) . . . . ?
Mg2 Mg3 Mg1 Cl1 60.97(6) . . . . ?
N15 Mg3 Mg1 Mg2 120.59(16) . . . . ?
N18 Mg3 Mg1 Mg2 -119.38(19) . . . . ?
Cl3 Mg3 Mg1 Mg2 -179.29(8) . . . . ?
Cl5 Mg3 Mg1 Mg2 1.30(6) . . . . ?
Cl1 Mg3 Mg1 Mg2 -60.97(6) . . . . ?
Cl2 Mg3 Mg1 Mg2 60.33(6) . . . . ?
N17 Mg2 Mg1 N20 -1.5(2) . . . . ?
N22 Mg2 Mg1 N20 120.1(2) . . . . ?
Cl5 Mg2 Mg1 N20 -122.16(17) . . . . ?
Cl4 Mg2 Mg1 N20 57.58(16) . . . . ?
Cl2 Mg2 Mg1 N20 176.45(17) . . . . ?
Cl1 Mg2 Mg1 N20 -60.18(16) . . . . ?
Mg3 Mg2 Mg1 N20 -120.86(17) . . . . ?
N17 Mg2 Mg1 N16 -120.6(2) . . . . ?
N22 Mg2 Mg1 N16 1.1(3) . . . . ?
Cl5 Mg2 Mg1 N16 118.78(17) . . . . ?
Cl4 Mg2 Mg1 N16 -61.48(17) . . . . ?
Cl2 Mg2 Mg1 N16 57.39(17) . . . . ?
Cl1 Mg2 Mg1 N16 -179.24(18) . . . . ?
Mg3 Mg2 Mg1 N16 120.08(18) . . . . ?
N17 Mg2 Mg1 Cl3 118.80(16) . . . . ?
N22 Mg2 Mg1 Cl3 -119.56(17) . . . . ?
Cl5 Mg2 Mg1 Cl3 -1.87(10) . . . . ?
Cl4 Mg2 Mg1 Cl3 177.87(9) . . . . ?
Cl2 Mg2 Mg1 Cl3 -63.26(7) . . . . ?
Cl1 Mg2 Mg1 Cl3 60.11(7) . . . . ?
Mg3 Mg2 Mg1 Cl3 -0.57(6) . . . . ?
N17 Mg2 Mg1 Cl4 -59.07(16) . . . . ?
N22 Mg2 Mg1 Cl4 62.57(17) . . . . ?
Cl5 Mg2 Mg1 Cl4 -179.74(9) . . . . ?
Cl2 Mg2 Mg1 Cl4 118.87(8) . . . . ?
Cl1 Mg2 Mg1 Cl4 -117.76(8) . . . . ?
Mg3 Mg2 Mg1 Cl4 -178.44(8) . . . . ?
N17 Mg2 Mg1 Cl2 -177.94(17) . . . . ?
N22 Mg2 Mg1 Cl2 -56.31(17) . . . . ?
Cl5 Mg2 Mg1 Cl2 61.39(7) . . . . ?
Cl4 Mg2 Mg1 Cl2 -118.87(8) . . . . ?
Cl1 Mg2 Mg1 Cl2 123.37(8) . . . . ?
Mg3 Mg2 Mg1 Cl2 62.69(6) . . . . ?
N17 Mg2 Mg1 Cl1 58.69(16) . . . . ?
N22 Mg2 Mg1 Cl1 -179.67(18) . . . . ?
Cl5 Mg2 Mg1 Cl1 -61.97(7) . . . . ?
Cl4 Mg2 Mg1 Cl1 117.76(8) . . . . ?
Cl2 Mg2 Mg1 Cl1 -123.37(8) . . . . ?
Mg3 Mg2 Mg1 Cl1 -60.67(6) . . . . ?
N17 Mg2 Mg1 Mg3 119.37(17) . . . . ?
N22 Mg2 Mg1 Mg3 -119.00(17) . . . . ?
Cl5 Mg2 Mg1 Mg3 -1.30(6) . . . . ?
Cl4 Mg2 Mg1 Mg3 178.44(8) . . . . ?
Cl2 Mg2 Mg1 Mg3 -62.69(6) . . . . ?
Cl1 Mg2 Mg1 Mg3 60.67(6) . . . . ?
N15 Mg3 Cl1 Mg2 124(4) . . . . ?
N18 Mg3 Cl1 Mg2 -139.28(14) . . . . ?
Cl3 Mg3 Cl1 Mg2 122.43(7) . . . . ?
Cl5 Mg3 Cl1 Mg2 -41.36(6) . . . . ?
Cl2 Mg3 Cl1 Mg2 39.72(6) . . . . ?
Mg1 Mg3 Cl1 Mg2 80.85(6) . . . . ?
N15 Mg3 Cl1 Mg1 43(4) . . . . ?
N18 Mg3 Cl1 Mg1 139.87(14) . . . . ?
Cl3 Mg3 Cl1 Mg1 41.58(6) . . . . ?
Cl5 Mg3 Cl1 Mg1 -122.22(7) . . . . ?
Cl2 Mg3 Cl1 Mg1 -41.13(6) . . . . ?
Mg2 Mg3 Cl1 Mg1 -80.85(6) . . . . ?
N17 Mg2 Cl1 Mg3 140.92(12) . . . . ?
N22 Mg2 Cl1 Mg3 84(9) . . . . ?
Cl5 Mg2 Cl1 Mg3 41.69(6) . . . . ?
Cl4 Mg2 Cl1 Mg3 -122.61(6) . . . . ?
Cl2 Mg2 Cl1 Mg3 -40.54(6) . . . . ?
Mg1 Mg2 Cl1 Mg3 -80.28(6) . . . . ?
N17 Mg2 Cl1 Mg1 -138.80(12) . . . . ?
N22 Mg2 Cl1 Mg1 165(9) . . . . ?
Cl5 Mg2 Cl1 Mg1 121.97(7) . . . . ?
Cl4 Mg2 Cl1 Mg1 -42.33(6) . . . . ?
Cl2 Mg2 Cl1 Mg1 39.75(6) . . . . ?
Mg3 Mg2 Cl1 Mg1 80.28(6) . . . . ?
N20 Mg1 Cl1 Mg3 -141.69(13) . . . . ?
N16 Mg1 Cl1 Mg3 -153(13) . . . . ?
Cl3 Mg1 Cl1 Mg3 -42.30(6) . . . . ?
Cl4 Mg1 Cl1 Mg3 124.03(7) . . . . ?
Cl2 Mg1 Cl1 Mg3 42.05(6) . . . . ?
Mg2 Mg1 Cl1 Mg3 81.85(6) . . . . ?
N20 Mg1 Cl1 Mg2 136.46(13) . . . . ?
N16 Mg1 Cl1 Mg2 125(13) . . . . ?
Cl3 Mg1 Cl1 Mg2 -124.16(7) . . . . ?
Cl4 Mg1 Cl1 Mg2 42.18(6) . . . . ?
Cl2 Mg1 Cl1 Mg2 -39.80(6) . . . . ?
Mg3 Mg1 Cl1 Mg2 -81.85(6) . . . . ?
N20 Mg1 Cl2 Mg2 -49(2) . . . . ?
N16 Mg1 Cl2 Mg2 -139.83(13) . . . . ?
Cl3 Mg1 Cl2 Mg2 121.98(7) . . . . ?
Cl4 Mg1 Cl2 Mg2 -41.59(6) . . . . ?
Cl1 Mg1 Cl2 Mg2 39.99(6) . . . . ?
Mg3 Mg1 Cl2 Mg2 80.96(6) . . . . ?
N20 Mg1 Cl2 Mg3 -130(2) . . . . ?
N16 Mg1 Cl2 Mg3 139.22(13) . . . . ?
Cl3 Mg1 Cl2 Mg3 41.02(6) . . . . ?
Cl4 Mg1 Cl2 Mg3 -122.55(7) . . . . ?
Cl1 Mg1 Cl2 Mg3 -40.97(6) . . . . ?
Mg2 Mg1 Cl2 Mg3 -80.96(6) . . . . ?
N17 Mg2 Cl2 Mg1 77(5) . . . . ?
N22 Mg2 Cl2 Mg1 140.28(13) . . . . ?
Cl5 Mg2 Cl2 Mg1 -122.51(7) . . . . ?
Cl4 Mg2 Cl2 Mg1 41.82(6) . . . . ?
Cl1 Mg2 Cl2 Mg1 -40.50(6) . . . . ?
Mg3 Mg2 Cl2 Mg1 -80.10(6) . . . . ?
N17 Mg2 Cl2 Mg3 157(5) . . . . ?
N22 Mg2 Cl2 Mg3 -139.62(13) . . . . ?
Cl5 Mg2 Cl2 Mg3 -42.41(6) . . . . ?
Cl4 Mg2 Cl2 Mg3 121.92(7) . . . . ?
Cl1 Mg2 Cl2 Mg3 39.59(6) . . . . ?
Mg1 Mg2 Cl2 Mg3 80.10(6) . . . . ?
N15 Mg3 Cl2 Mg1 -136.02(13) . . . . ?
N18 Mg3 Cl2 Mg1 170(100) . . . . ?
Cl3 Mg3 Cl2 Mg1 -40.57(6) . . . . ?
Cl5 Mg3 Cl2 Mg1 124.66(7) . . . . ?
Cl1 Mg3 Cl2 Mg1 42.16(6) . . . . ?
Mg2 Mg3 Cl2 Mg1 82.37(6) . . . . ?
N15 Mg3 Cl2 Mg2 141.62(13) . . . . ?
N18 Mg3 Cl2 Mg2 88(7) . . . . ?
Cl3 Mg3 Cl2 Mg2 -122.94(7) . . . . ?
Cl5 Mg3 Cl2 Mg2 42.30(6) . . . . ?
Cl1 Mg3 Cl2 Mg2 -40.21(6) . . . . ?
Mg1 Mg3 Cl2 Mg2 -82.37(6) . . . . ?
N20 Mg1 Cl3 Mg3 136.76(13) . . . . ?
N16 Mg1 Cl3 Mg3 -137.83(14) . . . . ?
Cl4 Mg1 Cl3 Mg3 4.9(2) . . . . ?
Cl2 Mg1 Cl3 Mg3 -42.64(6) . . . . ?
Cl1 Mg1 Cl3 Mg3 42.84(6) . . . . ?
Mg2 Mg1 Cl3 Mg3 0.65(7) . . . . ?
N15 Mg3 Cl3 Mg1 135.99(13) . . . . ?
N18 Mg3 Cl3 Mg1 -138.75(14) . . . . ?
Cl5 Mg3 Cl3 Mg1 1.4(2) . . . . ?
Cl1 Mg3 Cl3 Mg1 -44.05(6) . . . . ?
Cl2 Mg3 Cl3 Mg1 41.90(6) . . . . ?
Mg2 Mg3 Cl3 Mg1 -0.65(7) . . . . ?
N17 Mg2 Cl4 Mg1 138.44(12) . . . . ?
N22 Mg2 Cl4 Mg1 -136.57(13) . . . . ?
Cl5 Mg2 Cl4 Mg1 0.6(2) . . . . ?
Cl2 Mg2 Cl4 Mg1 -42.49(6) . . . . ?
Cl1 Mg2 Cl4 Mg1 43.87(6) . . . . ?
Mg3 Mg2 Cl4 Mg1 1.42(7) . . . . ?
N20 Mg1 Cl4 Mg2 -137.93(13) . . . . ?
N16 Mg1 Cl4 Mg2 137.35(13) . . . . ?
Cl3 Mg1 Cl4 Mg2 -5.3(2) . . . . ?
Cl2 Mg1 Cl4 Mg2 42.54(6) . . . . ?
Cl1 Mg1 Cl4 Mg2 -43.36(6) . . . . ?
Mg3 Mg1 Cl4 Mg2 -1.43(7) . . . . ?
N17 Mg2 Cl5 Mg3 -136.44(12) . . . . ?
N22 Mg2 Cl5 Mg3 138.36(13) . . . . ?
Cl4 Mg2 Cl5 Mg3 1.0(2) . . . . ?
Cl2 Mg2 Cl5 Mg3 44.10(6) . . . . ?
Cl1 Mg2 Cl5 Mg3 -42.29(6) . . . . ?
Mg1 Mg2 Cl5 Mg3 1.49(7) . . . . ?
N15 Mg3 Cl5 Mg2 -136.62(13) . . . . ?
N18 Mg3 Cl5 Mg2 137.59(14) . . . . ?
Cl3 Mg3 Cl5 Mg2 -2.7(2) . . . . ?
Cl1 Mg3 Cl5 Mg2 42.89(6) . . . . ?
Cl2 Mg3 Cl5 Mg2 -43.32(6) . . . . ?
Mg1 Mg3 Cl5 Mg2 -1.51(7) . . . . ?
C19 Si1 N14 C46 5.6(4) . . . . ?
C48 Si1 N14 C46 127.7(4) . . . . ?
C37 Si1 N14 C46 -114.8(4) . . . . ?
C19 Si1 N14 Al1 -179.3(3) . . . . ?
C48 Si1 N14 Al1 -57.2(4) . . . . ?
C37 Si1 N14 Al1 60.3(4) . . . . ?
Cl8 Al1 N14 C46 -5.5(4) . . . . ?
Cl6 Al1 N14 C46 -126.0(3) . . . . ?
Cl7 Al1 N14 C46 116.0(3) . . . . ?
Cl8 Al1 N14 Si1 179.4(2) . . . . ?
Cl6 Al1 N14 Si1 58.9(3) . . . . ?
Cl7 Al1 N14 Si1 -59.1(3) . . . . ?
N18 Mg3 N15 C28 99.8(4) . . . . ?
Cl3 Mg3 N15 C28 -161.7(3) . . . . ?
Cl5 Mg3 N15 C28 2.0(3) . . . . ?
Cl1 Mg3 N15 C28 -163(4) . . . . ?
Cl2 Mg3 N15 C28 -79.1(3) . . . . ?
Mg1 Mg3 N15 C28 -121.1(3) . . . . ?
Mg2 Mg3 N15 C28 -40.6(4) . . . . ?
N18 Mg3 N15 C35 -135.8(4) . . . . ?
Cl3 Mg3 N15 C35 -37.3(3) . . . . ?
Cl5 Mg3 N15 C35 126.4(3) . . . . ?
Cl1 Mg3 N15 C35 -38(5) . . . . ?
Cl2 Mg3 N15 C35 45.2(3) . . . . ?
Mg1 Mg3 N15 C35 3.3(4) . . . . ?
Mg2 Mg3 N15 C35 83.8(4) . . . . ?
N18 Mg3 N15 C24 -20.1(3) . . . . ?
Cl3 Mg3 N15 C24 78.4(3) . . . . ?
Cl5 Mg3 N15 C24 -117.9(3) . . . . ?
Cl1 Mg3 N15 C24 77(4) . . . . ?
Cl2 Mg3 N15 C24 160.9(3) . . . . ?
Mg1 Mg3 N15 C24 119.0(3) . . . . ?
Mg2 Mg3 N15 C24 -160.5(3) . . . . ?
N20 Mg1 N16 C34 7.8(3) . . . . ?
Cl3 Mg1 N16 C34 -91.5(3) . . . . ?
Cl4 Mg1 N16 C34 101.9(3) . . . . ?
Cl2 Mg1 N16 C34 -176.0(3) . . . . ?
Cl1 Mg1 N16 C34 19(13) . . . . ?
Mg3 Mg1 N16 C34 -133.6(3) . . . . ?
Mg2 Mg1 N16 C34 143.7(3) . . . . ?
N20 Mg1 N16 C33 128.1(4) . . . . ?
Cl3 Mg1 N16 C33 28.8(4) . . . . ?
Cl4 Mg1 N16 C33 -137.7(3) . . . . ?
Cl2 Mg1 N16 C33 -55.7(3) . . . . ?
Cl1 Mg1 N16 C33 139(13) . . . . ?
Mg3 Mg1 N16 C33 -13.3(4) . . . . ?
Mg2 Mg1 N16 C33 -95.9(3) . . . . ?
N20 Mg1 N16 C38 -111.0(3) . . . . ?
Cl3 Mg1 N16 C38 149.7(3) . . . . ?
Cl4 Mg1 N16 C38 -16.9(3) . . . . ?
Cl2 Mg1 N16 C38 65.2(3) . . . . ?
Cl1 Mg1 N16 C38 -100(13) . . . . ?
Mg3 Mg1 N16 C38 107.6(3) . . . . ?
Mg2 Mg1 N16 C38 25.0(4) . . . . ?
N22 Mg2 N17 C25 -130.0(3) . . . . ?
Cl5 Mg2 N17 C25 133.0(3) . . . . ?
Cl4 Mg2 N17 C25 -31.5(3) . . . . ?
Cl2 Mg2 N17 C25 -66(5) . . . . ?
Cl1 Mg2 N17 C25 50.8(3) . . . . ?
Mg3 Mg2 N17 C25 90.0(3) . . . . ?
Mg1 Mg2 N17 C25 9.1(4) . . . . ?
N22 Mg2 N17 C47 106.3(4) . . . . ?
Cl5 Mg2 N17 C47 9.4(4) . . . . ?
Cl4 Mg2 N17 C47 -155.2(3) . . . . ?
Cl2 Mg2 N17 C47 170(5) . . . . ?
Cl1 Mg2 N17 C47 -72.9(3) . . . . ?
Mg3 Mg2 N17 C47 -33.7(4) . . . . ?
Mg1 Mg2 N17 C47 -114.6(3) . . . . ?
N22 Mg2 N17 C45 -12.7(3) . . . . ?
Cl5 Mg2 N17 C45 -109.7(3) . . . . ?
Cl4 Mg2 N17 C45 85.8(3) . . . . ?
Cl2 Mg2 N17 C45 51(5) . . . . ?
Cl1 Mg2 N17 C45 168.1(3) . . . . ?
Mg3 Mg2 N17 C45 -152.7(3) . . . . ?
Mg1 Mg2 N17 C45 126.4(3) . . . . ?
N15 Mg3 N18 C43 -125.6(4) . . . . ?
Cl3 Mg3 N18 C43 139.1(3) . . . . ?
Cl5 Mg3 N18 C43 -26.3(4) . . . . ?
Cl1 Mg3 N18 C43 56.2(3) . . . . ?
Cl2 Mg3 N18 C43 -71(7) . . . . ?
Mg1 Mg3 N18 C43 98.3(4) . . . . ?
Mg2 Mg3 N18 C43 15.0(4) . . . . ?
N15 Mg3 N18 C49 111.8(4) . . . . ?
Cl3 Mg3 N18 C49 16.5(4) . . . . ?
Cl5 Mg3 N18 C49 -148.9(3) . . . . ?
Cl1 Mg3 N18 C49 -66.4(3) . . . . ?
Cl2 Mg3 N18 C49 166(7) . . . . ?
Mg1 Mg3 N18 C49 -24.3(4) . . . . ?
Mg2 Mg3 N18 C49 -107.6(3) . . . . ?
N15 Mg3 N18 C39 -6.4(3) . . . . ?
Cl3 Mg3 N18 C39 -101.7(3) . . . . ?
Cl5 Mg3 N18 C39 92.8(3) . . . . ?
Cl1 Mg3 N18 C39 175.4(3) . . . . ?
Cl2 Mg3 N18 C39 48(7) . . . . ?
Mg1 Mg3 N18 C39 -142.5(3) . . . . ?
Mg2 Mg3 N18 C39 134.2(3) . . . . ?
N16 Mg1 N20 C50 20.7(3) . . . . ?
Cl3 Mg1 N20 C50 118.6(3) . . . . ?
Cl4 Mg1 N20 C50 -77.8(3) . . . . ?
Cl2 Mg1 N20 C50 -71(2) . . . . ?
Cl1 Mg1 N20 C50 -159.1(3) . . . . ?
Mg3 Mg1 N20 C50 162.0(3) . . . . ?
Mg2 Mg1 N20 C50 -117.2(3) . . . . ?
N16 Mg1 N20 C21 -98.0(3) . . . . ?
Cl3 Mg1 N20 C21 -0.1(4) . . . . ?
Cl4 Mg1 N20 C21 163.4(3) . . . . ?
Cl2 Mg1 N20 C21 171(2) . . . . ?
Cl1 Mg1 N20 C21 82.1(3) . . . . ?
Mg3 Mg1 N20 C21 43.2(4) . . . . ?
Mg2 Mg1 N20 C21 124.0(3) . . . . ?
N16 Mg1 N20 C40 138.0(4) . . . . ?
Cl3 Mg1 N20 C40 -124.1(3) . . . . ?
Cl4 Mg1 N20 C40 39.5(3) . . . . ?
Cl2 Mg1 N20 C40 47(2) . . . . ?
Cl1 Mg1 N20 C40 -41.8(3) . . . . ?
Mg3 Mg1 N20 C40 -80.7(4) . . . . ?
Mg2 Mg1 N20 C40 0.0(4) . . . . ?
N17 Mg2 N22 C51 -15.0(3) . . . . ?
Cl5 Mg2 N22 C51 84.2(3) . . . . ?
Cl4 Mg2 N22 C51 -111.3(3) . . . . ?
Cl2 Mg2 N22 C51 166.5(3) . . . . ?
Cl1 Mg2 N22 C51 42(9) . . . . ?
Mg3 Mg2 N22 C51 125.2(3) . . . . ?
Mg1 Mg2 N22 C51 -153.9(3) . . . . ?
N17 Mg2 N22 C30 106.2(4) . . . . ?
Cl5 Mg2 N22 C30 -154.6(3) . . . . ?
Cl4 Mg2 N22 C30 9.9(4) . . . . ?
Cl2 Mg2 N22 C30 -72.3(3) . . . . ?
Cl1 Mg2 N22 C30 163(9) . . . . ?
Mg3 Mg2 N22 C30 -113.6(3) . . . . ?
Mg1 Mg2 N22 C30 -32.7(4) . . . . ?
N17 Mg2 N22 C44 -131.8(4) . . . . ?
Cl5 Mg2 N22 C44 -32.6(4) . . . . ?
Cl4 Mg2 N22 C44 131.8(3) . . . . ?
Cl2 Mg2 N22 C44 49.6(4) . . . . ?
Cl1 Mg2 N22 C44 -75(9) . . . . ?
Mg3 Mg2 N22 C44 8.3(4) . . . . ?
Mg1 Mg2 N22 C44 89.2(4) . . . . ?
C28 N15 C24 C39 -76.9(5) . . . . ?
C35 N15 C24 C39 166.2(4) . . . . ?
Mg3 N15 C24 C39 45.3(5) . . . . ?
C46 C26 C29 C31 -2.0(7) . . . . ?
C42 C26 C29 C31 -178.5(5) . . . . ?
C26 C29 C31 C36 -1.1(8) . . . . ?
C33 N16 C34 C50 -158.5(4) . . . . ?
C38 N16 C34 C50 83.7(5) . . . . ?
Mg1 N16 C34 C50 -35.5(5) . . . . ?
C29 C31 C36 C23 1.1(8) . . . . ?
C46 C23 C36 C31 2.0(7) . . . . ?
C41 C23 C36 C31 -178.6(5) . . . . ?
N15 C24 C39 N18 -56.3(6) . . . . ?
C43 N18 C39 C24 156.7(4) . . . . ?
C49 N18 C39 C24 -86.8(5) . . . . ?
Mg3 N18 C39 C24 33.4(5) . . . . ?
C36 C23 C41 C32 -60.8(6) . . . . ?
C46 C23 C41 C32 118.5(5) . . . . ?
C36 C23 C41 C27 63.2(6) . . . . ?
C46 C23 C41 C27 -117.5(5) . . . . ?
C29 C26 C42 C52 75.3(6) . . . . ?
C46 C26 C42 C52 -101.0(5) . . . . ?
C29 C26 C42 C53 -50.6(6) . . . . ?
C46 C26 C42 C53 133.1(5) . . . . ?
C25 N17 C45 C51 161.0(5) . . . . ?
C47 N17 C45 C51 -80.5(5) . . . . ?
Mg2 N17 C45 C51 39.8(5) . . . . ?
C36 C23 C46 C26 -5.1(7) . . . . ?
C41 C23 C46 C26 175.6(4) . . . . ?
C36 C23 C46 N14 175.3(4) . . . . ?
C41 C23 C46 N14 -4.0(7) . . . . ?
C29 C26 C46 C23 5.1(7) . . . . ?
C42 C26 C46 C23 -178.5(4) . . . . ?
C29 C26 C46 N14 -175.2(4) . . . . ?
C42 C26 C46 N14 1.1(7) . . . . ?
Si1 N14 C46 C23 93.3(5) . . . . ?
Al1 N14 C46 C23 -82.2(5) . . . . ?
Si1 N14 C46 C26 -86.3(5) . . . . ?
Al1 N14 C46 C26 98.2(5) . . . . ?
C21 N20 C50 C34 74.7(5) . . . . ?
C40 N20 C50 C34 -168.9(4) . . . . ?
Mg1 N20 C50 C34 -47.0(5) . . . . ?
N16 C34 C50 N20 60.2(6) . . . . ?
C30 N22 C51 C45 -81.3(5) . . . . ?
C44 N22 C51 C45 163.0(5) . . . . ?
Mg2 N22 C51 C45 41.3(5) . . . . ?
N17 C45 C51 N22 -59.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.092
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1431068'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         ' C30 H60 Cl5 Mg3 O6, C15 H26 Al Cl3 N Si'
_chemical_formula_sum            'C45 H86 Al Cl8 Mg3 N O6 Si'
_chemical_formula_weight         1148.74
_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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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        P21/n

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                   13.3260(3)
_cell_length_b                   14.1674(3)
_cell_length_c                   32.6193(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.436(2)
_cell_angle_gamma                90
_cell_volume                     6130.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17679
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      29.5326
_cell_measurement_theta_min      3.1312
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192   77.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   48.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192  -77.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00   50.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2005   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   80.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4192  179.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2005   37.0000  150.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0061568000
_diffrn_orient_matrix_UB_12      -0.0486266000
_diffrn_orient_matrix_UB_13      -0.0047480000
_diffrn_orient_matrix_UB_21      0.0158106000
_diffrn_orient_matrix_UB_22      -0.0116275000
_diffrn_orient_matrix_UB_23      0.0207699000
_diffrn_orient_matrix_UB_31      -0.0506795000
_diffrn_orient_matrix_UB_32      0.0022815000
_diffrn_orient_matrix_UB_33      0.0048845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10691
_reflns_number_total             14559
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         14559
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.093
_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)+(0.0523P)²+11.5380P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1620
_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
 C100-C101 = C101-C23B = C23B-C102 = C102-C103 = C107-C106 = C106-C105
 1.53 with sigma of 0.01
 O2-C102 = O2-C100 = O2-C21 = O2-C24 = O3-C26 = O3-C29 = O3B-C107 = O3B-C104
 1.43 with sigma of 0.01
 C21-C22 = C22-C23 = C23-C24 = C24-C25 = C26-C27 = C27-C28 = C28-C29 = C29-C30
 1.53 with sigma of 0.01
 C105-C104 = C107-C27B = C34-C33 = C33-C32 = C32-C31 = C35-C34 = C111-C112
 1.53 with sigma of 0.01
 C111-C110 = C110-C109 = C109-C108 = C39-C38 = C38-C37 = C37-C36 = C36-C40
 1.53 with sigma of 0.01
 C113-C114 = C114-C115 = C115-C116 = C116-C117 = C41-C42 = C42-C43
 1.53 with sigma of 0.01
 C43-C44 = C44-C45 = C121-C122 = C121-C120 = C120-C119 = C119-C118
 1.53 with sigma of 0.01
 O4-C34 = O4-C31 = O4-C111 = O4-C108 = O5-C39 = O5-C36 = O5-C116 = O5-C113
 1.43 with sigma of 0.01
 O6-C41 = O6-C44 = O6-C121 = O6-C118
 1.43 with sigma of 0.01
3. Rigid bond restraints
 O2, C21, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C100, C101, C102, C103, C23B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C104, C105, C106, C107, O3B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C108, C109, C110, C111, C112
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C113, C114, C115, C116, C117
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C120, O6, C118, C119, C121, C122
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O2 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C23B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O3 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
C104 \\sim C105 \\sim C106 \\sim C107 \\sim O3B \\sim C27B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O4 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O4 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O5 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O5 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O6 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
C120 \\sim O6 \\sim C118 \\sim C119 \\sim C121 \\sim C122: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23B)
Uanis(O3) = Uanis(O3B)
5. Others
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(C102)=
 Sof(H102)=Sof(C103)=Sof(H10E)=Sof(H10F)=Sof(H10G)=Sof(C23B)=Sof(H23C)=
 Sof(H23D)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C104)=Sof(H10H)=Sof(H10I)=Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(C106)=
 Sof(H10L)=Sof(H10M)=Sof(C107)=Sof(H107)=Sof(O3B)=Sof(C27B)=Sof(H27C)=Sof(H27D)=
 Sof(H27E)=1-FVAR(2)
 Sof(O3)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 FVAR(2)
 Sof(C108)=Sof(H10N)=Sof(H10O)=Sof(C109)=Sof(H10P)=Sof(H10Q)=Sof(C110)=
 Sof(H11D)=Sof(H11E)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H1)=Sof(H2)=Sof(H11F)=1-
 FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(3)
 Sof(C113)=Sof(H11G)=Sof(H11H)=Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(C115)=
 Sof(H11K)=Sof(H11L)=Sof(C116)=Sof(H116)=Sof(C117)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=1-FVAR(4)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C118)=Sof(H11P)=Sof(H11Q)=Sof(C119)=
 Sof(H11R)=Sof(H11S)=Sof(C121)=Sof(H121)=Sof(C122)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=1-FVAR(5)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C16(H16), C24(H24), C29(H29), C34(H34), C36(H36), C44(H44),
 C102(H102), C107(H107), C111(H111), C116(H116), C121(H121)
6.b Secondary CH2 refined with riding coordinates:
 C120(H12A,H12B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C100(H10A,H10B), C101(H10C,H10D), C104(H10H,H10I), C105(H10J,H10K),
 C106(H10L,H10M), C108(H10N,H10O), C109(H10P,H10Q), C110(H11D,H11E), C113(H11G,
 H11H), C114(H11I,H11J), C115(H11K,H11L), C118(H11P,H11Q), C119(H11R,H11S),
 C23B(H23C,H23D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H6,H8,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C40(H40A,
 H40B,H40C), C45(H45A,H45B,H45C), C103(H10E,H10F,H10G), C112(H1,H2,H11F),
 C117(H11M,H11N,H11O), C122(H12D,H12E,H12F), C27B(H27C,H27D,H27E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.27296(9) 0.78258(7) -0.10927(4) 0.0654(3) Uani 1 1 d . . . . .
Si1 Si 0.32149(7) 1.05018(6) -0.08655(3) 0.0355(2) Uani 1 1 d . . . . .
Al1 Al 0.18284(8) 0.89922(6) -0.13384(3) 0.0329(2) Uani 1 1 d . . . . .
Mg1 Mg 0.27001(8) 0.66149(7) 0.06706(3) 0.0308(2) Uani 1 1 d . . . . .
O1 O 0.19310(18) 0.78318(16) 0.05173(7) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.25485(19) 1.00848(17) -0.13117(8) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.2639(2) 1.0621(2) -0.16822(9) 0.0293(6) Uani 1 1 d . . . . .
Cl2 Cl 0.12681(8) 0.86647(7) -0.19585(3) 0.0476(2) Uani 1 1 d . . . . .
Mg2 Mg 0.18208(10) 0.46350(8) 0.10163(3) 0.0384(3) Uani 1 1 d . . . . .
O2 O 0.3504(2) 0.67770(18) 0.01702(8) 0.0495(6) Uani 1 1 d D U . . .
C2 C 0.1924(3) 1.1327(2) -0.17997(10) 0.0358(7) Uani 1 1 d . . . . .
Cl3 Cl 0.05229(8) 0.89958(7) -0.09909(3) 0.0590(3) Uani 1 1 d . . . . .
Mg3 Mg 0.35539(8) 0.58294(8) 0.15907(3) 0.0314(2) Uani 1 1 d . . . . .
O3 O 0.1774(3) 0.3356(3) 0.07396(13) 0.0450(10) Uani 0.695(5) 1 d D U P A 1
C3 C 0.2033(3) 1.1853(3) -0.21536(12) 0.0502(9) Uani 1 1 d . . . . .
H3 H 0.1551 1.2329 -0.2234 0.060 Uiso 1 1 calc R . . . .
Cl4 Cl 0.13819(9) 0.55165(8) 0.03623(3) 0.0631(3) Uani 1 1 d . . . . .
O4 O 0.0393(2) 0.43149(19) 0.11388(8) 0.0526(7) Uani 1 1 d D U . . .
C4 C 0.2822(3) 1.1700(3) -0.23892(12) 0.0543(10) Uani 1 1 d . . . . .
H4 H 0.2892 1.2074 -0.2627 0.065 Uiso 1 1 calc R . . . .
Cl5 Cl 0.26721(7) 0.43059(6) 0.17147(3) 0.0443(2) Uani 1 1 d . . . . .
O5 O 0.34058(19) 0.63987(19) 0.21562(7) 0.0470(6) Uani 1 1 d D U . . .
C5 C 0.3507(3) 1.1000(3) -0.22769(11) 0.0472(9) Uani 1 1 d . . . . .
H5 H 0.4044 1.0890 -0.2443 0.057 Uiso 1 1 calc R . . . .
C120 C 0.6330(17) 0.4485(12) 0.1616(10) 0.125(9) Uiso 0.362(8) 1 d D U P B 2
H12A H 0.6533 0.4246 0.1351 0.150 Uiso 0.362(8) 1 calc R . P B 2
H12B H 0.6928 0.4495 0.1820 0.150 Uiso 0.362(8) 1 calc R . P B 2
Cl6 Cl 0.39609(6) 0.72768(6) 0.12012(3) 0.03824(19) Uani 1 1 d . . . . .
O6 O 0.49858(18) 0.5439(2) 0.17718(9) 0.0521(7) Uani 1 1 d D U . . .
C6 C 0.3437(3) 1.0447(2) -0.19272(10) 0.0347(7) Uani 1 1 d . . . . .
Cl7 Cl 0.36050(7) 0.50745(6) 0.08716(3) 0.0420(2) Uani 1 1 d . . . . .
C7 C 0.1016(3) 1.1511(2) -0.15601(12) 0.0431(8) Uani 1 1 d . . . . .
H7 H 0.1139 1.1189 -0.1287 0.052 Uiso 1 1 calc R . . . .
Cl8 Cl 0.17768(5) 0.62930(5) 0.13135(2) 0.03012(16) Uani 1 1 d . . . . .
C8 C 0.0855(3) 1.2560(3) -0.14801(15) 0.0607(11) Uani 1 1 d . . . . .
H8A H 0.1475 1.2831 -0.1344 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.0306 1.2636 -0.1303 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.0679 1.2885 -0.1742 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.0059(3) 1.1087(3) -0.17850(14) 0.0570(10) Uani 1 1 d . . . . .
H9A H -0.0074 1.1386 -0.2056 0.086 Uiso 1 1 calc GR . . . .
H9B H -0.0512 1.1196 -0.1623 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.0153 1.0407 -0.1821 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.4204(3) 0.9672(3) -0.18322(12) 0.0416(8) Uani 1 1 d . . . . .
H10 H 0.4090 0.9395 -0.1559 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4068(3) 0.8886(3) -0.21562(14) 0.0573(11) Uani 1 1 d . . . . .
H11A H 0.3392 0.8614 -0.2156 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.4574 0.8393 -0.2091 0.086 Uiso 1 1 calc GR . . . .
H11C H 0.4152 0.9148 -0.2429 0.086 Uiso 1 1 calc GR . . . .
C12 C 0.5288(3) 1.0052(3) -0.18068(15) 0.0610(11) Uani 1 1 d . . . . .
H6 H 0.5442 1.0260 -0.2080 0.092 Uiso 1 1 calc GR . . . .
H8 H 0.5758 0.9553 -0.1708 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.5354 1.0587 -0.1616 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.3322(4) 1.1810(3) -0.08743(13) 0.0565(11) Uani 1 1 d . . . . .
H13A H 0.3666 1.2003 -0.1113 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.3708 1.2026 -0.0621 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.2646 1.2090 -0.0893 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.4528(3) 1.0023(4) -0.07655(14) 0.0608(11) Uani 1 1 d . . . . .
H14A H 0.4520 0.9340 -0.0812 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.4786 1.0155 -0.0480 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.4965 1.0325 -0.0953 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.2546(3) 1.0158(3) -0.04121(11) 0.0495(9) Uani 1 1 d . . . . .
H15A H 0.1878 1.0453 -0.0433 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.2936 1.0370 -0.0159 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.2472 0.9470 -0.0406 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.1579(4) 0.8504(3) 0.08026(14) 0.0635(12) Uani 1 1 d . . . . .
H16 H 0.1518 0.8185 0.1073 0.076 Uiso 1 1 calc R . . . .
C17 C 0.0528(4) 0.8774(4) 0.06092(17) 0.0737(14) Uani 1 1 d . . . . .
H17A H 0.0020 0.8299 0.0673 0.088 Uiso 1 1 calc R . . . .
H17B H 0.0323 0.9401 0.0707 0.088 Uiso 1 1 calc R . . . .
C18 C 0.0653(4) 0.8792(4) 0.01733(16) 0.0772(15) Uani 1 1 d . . . . .
H18A H 0.0988 0.9381 0.0096 0.093 Uiso 1 1 calc R . . . .
H18B H -0.0006 0.8736 0.0007 0.093 Uiso 1 1 calc R . . . .
C19 C 0.1318(3) 0.7930(4) 0.01135(14) 0.0616(12) Uani 1 1 d . . . . .
H19A H 0.0902 0.7360 0.0050 0.074 Uiso 1 1 calc R . . . .
H19B H 0.1753 0.8038 -0.0111 0.074 Uiso 1 1 calc R . . . .
C20 C 0.2271(5) 0.9296(4) 0.0865(2) 0.0893(17) Uani 1 1 d . . . . .
H20A H 0.2955 0.9060 0.0939 0.134 Uiso 1 1 calc GR . . . .
H20B H 0.2066 0.9698 0.1087 0.134 Uiso 1 1 calc GR . . . .
H20C H 0.2258 0.9665 0.0610 0.134 Uiso 1 1 calc GR . . . .
C21 C 0.4006(6) 0.7737(5) 0.0126(3) 0.060(2) Uani 0.577(6) 1 d D U P C 1
H21A H 0.3502 0.8198 0.0007 0.072 Uiso 0.577(6) 1 calc R . P C 1
H21B H 0.4278 0.7970 0.0400 0.072 Uiso 0.577(6) 1 calc R . P C 1
C22 C 0.4842(6) 0.7645(5) -0.0147(3) 0.063(2) Uani 0.577(6) 1 d D U P C 1
H22A H 0.5398 0.8089 -0.0065 0.076 Uiso 0.577(6) 1 calc R . P C 1
H22B H 0.4597 0.7756 -0.0439 0.076 Uiso 0.577(6) 1 calc R . P C 1
C23 C 0.5176(6) 0.6601(5) -0.0072(3) 0.0616(18) Uani 0.577(6) 1 d D U P C 1
H23A H 0.5471 0.6335 -0.0315 0.074 Uiso 0.577(6) 1 calc R . P C 1
H23B H 0.5671 0.6543 0.0173 0.074 Uiso 0.577(6) 1 calc R . P C 1
C24 C 0.4213(4) 0.6135(4) -0.00050(19) 0.0456(15) Uani 0.577(6) 1 d D U P C 1
H24 H 0.4372 0.5621 0.0201 0.055 Uiso 0.577(6) 1 calc R . P C 1
C25 C 0.3599(7) 0.5707(7) -0.0361(3) 0.066(2) Uani 0.577(6) 1 d D U P C 1
H25A H 0.3295 0.6208 -0.0539 0.099 Uiso 0.577(6) 1 calc GR . P C 1
H25B H 0.3067 0.5316 -0.0261 0.099 Uiso 0.577(6) 1 calc GR . P C 1
H25C H 0.4032 0.5314 -0.0518 0.099 Uiso 0.577(6) 1 calc GR . P C 1
C26 C 0.1017(5) 0.3143(5) 0.03966(18) 0.0655(17) Uani 0.695(5) 1 d D U P A 1
H26A H 0.0630 0.3714 0.0305 0.079 Uiso 0.695(5) 1 calc R . P A 1
H26B H 0.0544 0.2648 0.0473 0.079 Uiso 0.695(5) 1 calc R . P A 1
C27 C 0.1660(7) 0.2796(6) 0.0067(2) 0.081(2) Uani 0.695(5) 1 d D U P A 1
H27A H 0.1995 0.3325 -0.0064 0.098 Uiso 0.695(5) 1 calc R . P A 1
H27B H 0.1260 0.2424 -0.0147 0.098 Uiso 0.695(5) 1 calc R . P A 1
C28 C 0.2426(6) 0.2174(5) 0.0327(2) 0.081(2) Uani 0.695(5) 1 d D U P A 1
H28A H 0.2151 0.1535 0.0366 0.098 Uiso 0.695(5) 1 calc R . P A 1
H28B H 0.3064 0.2118 0.0196 0.098 Uiso 0.695(5) 1 calc R . P A 1
C29 C 0.2589(5) 0.2697(4) 0.0733(2) 0.0698(18) Uani 0.695(5) 1 d D U P A 1
H29 H 0.3243 0.3048 0.0747 0.084 Uiso 0.695(5) 1 calc R . P A 1
C30 C 0.2594(7) 0.2027(5) 0.1101(2) 0.085(2) Uani 0.695(5) 1 d D U P A 1
H30A H 0.3232 0.2095 0.1275 0.127 Uiso 0.695(5) 1 calc GR . P A 1
H30B H 0.2523 0.1375 0.1002 0.127 Uiso 0.695(5) 1 calc GR . P A 1
H30C H 0.2032 0.2183 0.1262 0.127 Uiso 0.695(5) 1 calc GR . P A 1
C31 C 0.0179(5) 0.3487(3) 0.13804(19) 0.0668(18) Uani 0.775(6) 1 d D U P D 1
H31A H 0.0810 0.3219 0.1517 0.080 Uiso 0.775(6) 1 calc R . P D 1
H31B H -0.0164 0.2996 0.1202 0.080 Uiso 0.775(6) 1 calc R . P D 1
C32 C -0.0502(6) 0.3830(4) 0.1698(2) 0.076(2) Uani 0.775(6) 1 d D U P D 1
H32A H -0.1157 0.3495 0.1664 0.092 Uiso 0.775(6) 1 calc R . P D 1
H32B H -0.0183 0.3714 0.1980 0.092 Uiso 0.775(6) 1 calc R . P D 1
C33 C -0.0654(6) 0.4860(5) 0.1627(2) 0.0775(19) Uani 0.775(6) 1 d D U P D 1
H33A H -0.0201 0.5234 0.1823 0.093 Uiso 0.775(6) 1 calc R . P D 1
H33B H -0.1361 0.5044 0.1656 0.093 Uiso 0.775(6) 1 calc R . P D 1
C34 C -0.0400(4) 0.4998(4) 0.11948(16) 0.0569(14) Uani 0.775(6) 1 d D U P D 1
H34 H -0.0104 0.5644 0.1176 0.068 Uiso 0.775(6) 1 calc R . P D 1
C35 C -0.1203(8) 0.4889(11) 0.0846(3) 0.144(5) Uani 0.775(6) 1 d D U P D 1
H35A H -0.0988 0.5198 0.0600 0.216 Uiso 0.775(6) 1 calc GR . P D 1
H35B H -0.1828 0.5181 0.0920 0.216 Uiso 0.775(6) 1 calc GR . P D 1
H35C H -0.1320 0.4217 0.0790 0.216 Uiso 0.775(6) 1 calc GR . P D 1
C36 C 0.2798(7) 0.7141(5) 0.2267(3) 0.079(3) Uani 0.516(7) 1 d D U P E 1
H36 H 0.2268 0.7324 0.2043 0.095 Uiso 0.516(7) 1 calc R . P E 1
C37 C 0.2373(9) 0.6883(8) 0.2667(3) 0.080(3) Uani 0.516(7) 1 d D U P E 1
H37A H 0.2330 0.7446 0.2845 0.096 Uiso 0.516(7) 1 calc R . P E 1
H37B H 0.1693 0.6602 0.2614 0.096 Uiso 0.516(7) 1 calc R . P E 1
C38 C 0.3109(11) 0.6176(10) 0.2865(3) 0.099(4) Uani 0.516(7) 1 d D U P E 1
H38A H 0.3615 0.6490 0.3061 0.119 Uiso 0.516(7) 1 calc R . P E 1
H38B H 0.2756 0.5689 0.3015 0.119 Uiso 0.516(7) 1 calc R . P E 1
C39 C 0.3603(7) 0.5743(7) 0.2516(2) 0.066(2) Uani 0.516(7) 1 d D U P E 1
H39A H 0.4337 0.5674 0.2590 0.079 Uiso 0.516(7) 1 calc R . P E 1
H39B H 0.3314 0.5112 0.2448 0.079 Uiso 0.516(7) 1 calc R . P E 1
C40 C 0.3583(13) 0.7919(9) 0.2372(5) 0.124(5) Uani 0.516(7) 1 d D U P E 1
H40A H 0.3929 0.7802 0.2646 0.186 Uiso 0.516(7) 1 calc GR . P E 1
H40B H 0.3246 0.8534 0.2369 0.186 Uiso 0.516(7) 1 calc GR . P E 1
H40C H 0.4077 0.7918 0.2167 0.186 Uiso 0.516(7) 1 calc GR . P E 1
C41 C 0.5725(4) 0.6141(5) 0.1899(2) 0.066(2) Uani 0.638(8) 1 d D U P B 1
H41A H 0.5567 0.6449 0.2158 0.079 Uiso 0.638(8) 1 calc R . P B 1
H41B H 0.5760 0.6630 0.1684 0.079 Uiso 0.638(8) 1 calc R . P B 1
C42 C 0.6710(5) 0.5592(8) 0.1964(3) 0.101(3) Uani 0.638(8) 1 d D U P B 1
H42A H 0.7297 0.5999 0.1924 0.121 Uiso 0.638(8) 1 calc R . P B 1
H42B H 0.6801 0.5305 0.2241 0.121 Uiso 0.638(8) 1 calc R . P B 1
C43 C 0.6556(5) 0.4847(8) 0.1630(3) 0.088(3) Uani 0.638(8) 1 d D U P B 1
H43A H 0.7010 0.4301 0.1690 0.105 Uiso 0.638(8) 1 calc R . P B 1
H43B H 0.6666 0.5109 0.1357 0.105 Uiso 0.638(8) 1 calc R . P B 1
C44 C 0.5455(5) 0.4574(5) 0.1653(3) 0.086(3) Uani 0.638(8) 1 d D U P B 1
H44 H 0.5139 0.4328 0.1384 0.104 Uiso 0.638(8) 1 calc R . P B 1
C45 C 0.5380(11) 0.3877(9) 0.1998(5) 0.148(5) Uani 0.638(8) 1 d D U P B 1
H45A H 0.5327 0.4218 0.2256 0.222 Uiso 0.638(8) 1 calc GR . P B 1
H45B H 0.5982 0.3477 0.2025 0.222 Uiso 0.638(8) 1 calc GR . P B 1
H45C H 0.4780 0.3482 0.1937 0.222 Uiso 0.638(8) 1 calc GR . P B 1
C100 C 0.3177(9) 0.6125(8) -0.0182(3) 0.069(3) Uani 0.423(6) 1 d D U P C 2
H10A H 0.2931 0.5520 -0.0077 0.082 Uiso 0.423(6) 1 calc R . P C 2
H10B H 0.2625 0.6416 -0.0365 0.082 Uiso 0.423(6) 1 calc R . P C 2
C101 C 0.4077(9) 0.5957(11) -0.0415(4) 0.079(4) Uani 0.423(6) 1 d D U P C 2
H10C H 0.4341 0.5309 -0.0370 0.095 Uiso 0.423(6) 1 calc R . P C 2
H10D H 0.3911 0.6060 -0.0714 0.095 Uiso 0.423(6) 1 calc R . P C 2
C102 C 0.4437(5) 0.7098(5) 0.0148(3) 0.0416(19) Uani 0.423(6) 1 d D U P C 2
H102 H 0.4898 0.6987 0.0404 0.050 Uiso 0.423(6) 1 calc R . P C 2
C103 C 0.4284(8) 0.8120(6) 0.0042(3) 0.047(2) Uani 0.423(6) 1 d D U P C 2
H10E H 0.3910 0.8176 -0.0230 0.070 Uiso 0.423(6) 1 calc GR . P C 2
H10F H 0.4940 0.8431 0.0040 0.070 Uiso 0.423(6) 1 calc GR . P C 2
H10G H 0.3900 0.8423 0.0248 0.070 Uiso 0.423(6) 1 calc GR . P C 2
C104 C 0.3110(13) 0.2656(11) 0.1038(7) 0.091(5) Uani 0.305(5) 1 d D U P A 2
H10H H 0.3037 0.2528 0.1332 0.110 Uiso 0.305(5) 1 calc R . P A 2
H10I H 0.3766 0.2970 0.1015 0.110 Uiso 0.305(5) 1 calc R . P A 2
C105 C 0.3024(13) 0.1758(13) 0.0788(8) 0.110(6) Uani 0.305(5) 1 d D U P A 2
H10J H 0.3199 0.1202 0.0965 0.133 Uiso 0.305(5) 1 calc R . P A 2
H10K H 0.3475 0.1777 0.0564 0.133 Uiso 0.305(5) 1 calc R . P A 2
C106 C 0.1920(13) 0.1720(9) 0.0613(7) 0.090(5) Uani 0.305(5) 1 d D U P A 2
H10L H 0.1828 0.1329 0.0360 0.108 Uiso 0.305(5) 1 calc R . P A 2
H10M H 0.1479 0.1479 0.0817 0.108 Uiso 0.305(5) 1 calc R . P A 2
C107 C 0.1729(14) 0.2761(9) 0.0519(4) 0.075(4) Uani 0.305(5) 1 d D U P A 2
H107 H 0.0994 0.2902 0.0522 0.090 Uiso 0.305(5) 1 calc R . P A 2
C108 C -0.0436(10) 0.4311(17) 0.0825(5) 0.074(5) Uani 0.225(6) 1 d D U P D 2
H10N H -0.0642 0.3655 0.0755 0.089 Uiso 0.225(6) 1 calc R . P D 2
H10O H -0.0240 0.4623 0.0573 0.089 Uiso 0.225(6) 1 calc R . P D 2
C109 C -0.1305(14) 0.4845(16) 0.0993(6) 0.069(5) Uani 0.225(6) 1 d D U P D 2
H10P H -0.1974 0.4638 0.0867 0.083 Uiso 0.225(6) 1 calc R . P D 2
H10Q H -0.1238 0.5538 0.0969 0.083 Uiso 0.225(6) 1 calc R . P D 2
C110 C -0.1072(11) 0.4490(14) 0.1437(6) 0.066(4) Uani 0.225(6) 1 d D U P D 2
H11D H -0.1330 0.4949 0.1631 0.079 Uiso 0.225(6) 1 calc R . P D 2
H11E H -0.1418 0.3880 0.1471 0.079 Uiso 0.225(6) 1 calc R . P D 2
C111 C 0.0059(12) 0.4364(13) 0.1539(4) 0.068(4) Uani 0.225(6) 1 d D U P D 2
H111 H 0.0397 0.4852 0.1725 0.082 Uiso 0.225(6) 1 calc R . P D 2
C112 C 0.015(2) 0.3356(16) 0.1694(11) 0.106(7) Uani 0.225(6) 1 d D U P D 2
H1 H -0.0518 0.3071 0.1687 0.159 Uiso 0.225(6) 1 calc GR . P D 2
H2 H 0.0473 0.3353 0.1977 0.159 Uiso 0.225(6) 1 calc GR . P D 2
H11F H 0.0568 0.2992 0.1517 0.159 Uiso 0.225(6) 1 calc GR . P D 2
C113 C 0.3850(7) 0.7348(6) 0.2266(4) 0.075(3) Uiso 0.484(7) 1 d D U P E 2
H11G H 0.4295 0.7566 0.2059 0.090 Uiso 0.484(7) 1 calc R . P E 2
H11H H 0.4237 0.7338 0.2541 0.090 Uiso 0.484(7) 1 calc R . P E 2
C114 C 0.2895(9) 0.7977(10) 0.2267(5) 0.103(5) Uiso 0.484(7) 1 d D U P E 2
H11I H 0.3033 0.8577 0.2417 0.124 Uiso 0.484(7) 1 calc R . P E 2
H11J H 0.2583 0.8109 0.1985 0.124 Uiso 0.484(7) 1 calc R . P E 2
C115 C 0.2265(11) 0.7294(7) 0.2501(5) 0.098(5) Uiso 0.484(7) 1 d D U P E 2
H11K H 0.2368 0.7421 0.2800 0.118 Uiso 0.484(7) 1 calc R . P E 2
H11L H 0.1540 0.7369 0.2409 0.118 Uiso 0.484(7) 1 calc R . P E 2
C116 C 0.2615(6) 0.6298(6) 0.2408(2) 0.053(2) Uiso 0.484(7) 1 d D U P E 2
H116 H 0.2047 0.5963 0.2247 0.064 Uiso 0.484(7) 1 calc R . P E 2
C117 C 0.3013(10) 0.5668(9) 0.2757(4) 0.082(4) Uiso 0.484(7) 1 d D U P E 2
H11M H 0.3217 0.5061 0.2647 0.123 Uiso 0.484(7) 1 calc GR . P E 2
H11N H 0.2486 0.5564 0.2942 0.123 Uiso 0.484(7) 1 calc GR . P E 2
H11O H 0.3597 0.5968 0.2910 0.123 Uiso 0.484(7) 1 calc GR . P E 2
C118 C 0.5260(14) 0.4676(9) 0.2061(4) 0.095(5) Uiso 0.362(8) 1 d D U P B 2
H11P H 0.4693 0.4507 0.2222 0.114 Uiso 0.362(8) 1 calc R . P B 2
H11Q H 0.5855 0.4843 0.2252 0.114 Uiso 0.362(8) 1 calc R . P B 2
C119 C 0.5500(18) 0.3874(15) 0.1767(7) 0.099(6) Uiso 0.362(8) 1 d D U P B 2
H11R H 0.5749 0.3291 0.1909 0.119 Uiso 0.362(8) 1 calc R . P B 2
H11S H 0.4944 0.3733 0.1552 0.119 Uiso 0.362(8) 1 calc R . P B 2
C121 C 0.5869(8) 0.5469(10) 0.1563(4) 0.084(4) Uiso 0.362(8) 1 d D U P B 2
H121 H 0.5705 0.5625 0.1265 0.101 Uiso 0.362(8) 1 calc R . P B 2
C122 C 0.6533(14) 0.6203(12) 0.1774(5) 0.087(5) Uiso 0.362(8) 1 d D U P B 2
H12D H 0.6152 0.6791 0.1792 0.131 Uiso 0.362(8) 1 calc GR . P B 2
H12E H 0.7113 0.6315 0.1617 0.131 Uiso 0.362(8) 1 calc GR . P B 2
H12F H 0.6769 0.5987 0.2052 0.131 Uiso 0.362(8) 1 calc GR . P B 2
O3B O 0.2282(8) 0.3228(7) 0.0856(3) 0.0450(10) Uani 0.305(5) 1 d D U P A 2
C23B C 0.4811(9) 0.6668(9) -0.0238(3) 0.0616(18) Uani 0.423(6) 1 d D U P C 2
H23C H 0.4894 0.7170 -0.0443 0.074 Uiso 0.423(6) 1 calc R . P C 2
H23D H 0.5474 0.6365 -0.0168 0.074 Uiso 0.423(6) 1 calc R . P C 2
C27B C 0.208(2) 0.306(2) 0.0108(6) 0.112(7) Uani 0.305(5) 1 d D U P A 2
H27C H 0.1944 0.3729 0.0062 0.168 Uiso 0.305(5) 1 calc GR . P A 2
H27D H 0.1717 0.2689 -0.0114 0.168 Uiso 0.305(5) 1 calc GR . P A 2
H27E H 0.2805 0.2940 0.0110 0.168 Uiso 0.305(5) 1 calc GR . 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 Al1 2.1524(14) . ?
Si1 N1 1.735(3) . ?
Si1 C13 1.859(4) . ?
Si1 C14 1.876(4) . ?
Si1 C15 1.862(4) . ?
Al1 N1 1.819(3) . ?
Al1 Cl2 2.1396(13) . ?
Al1 Cl3 2.1646(14) . ?
Mg1 O1 2.044(3) . ?
Mg1 Mg2 3.2807(15) . ?
Mg1 O2 2.048(3) . ?
Mg1 Mg3 3.3004(15) . ?
Mg1 Cl4 2.4868(14) . ?
Mg1 Cl6 2.4793(13) . ?
Mg1 Cl7 2.5487(14) . ?
Mg1 Cl8 2.5706(13) . ?
O1 C16 1.441(5) . ?
O1 C19 1.490(5) . ?
N1 C1 1.442(4) . ?
C1 C2 1.409(4) . ?
C1 C6 1.411(4) . ?
Mg2 Mg3 3.2997(16) . ?
Mg2 O3 2.022(4) . ?
Mg2 Cl4 2.4932(16) . ?
Mg2 O4 2.032(3) . ?
Mg2 Cl5 2.4908(15) . ?
Mg2 Cl7 2.5449(15) . ?
Mg2 Cl8 2.5440(13) . ?
Mg2 O3B 2.165(10) . ?
O2 C21 1.529(7) . ?
O2 C24 1.466(6) . ?
O2 C100 1.508(7) . ?
O2 C102 1.333(7) . ?
C2 C3 1.393(5) . ?
C2 C7 1.524(5) . ?
Mg3 Cl5 2.5086(14) . ?
Mg3 O5 2.040(3) . ?
Mg3 Cl6 2.4988(13) . ?
Mg3 O6 2.021(3) . ?
Mg3 Cl7 2.5847(13) . ?
Mg3 Cl8 2.5401(13) . ?
O3 C26 1.466(6) . ?
O3 C29 1.434(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
O4 C31 1.457(5) . ?
O4 C34 1.458(6) . ?
O4 C108 1.434(9) . ?
O4 C111 1.420(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
O5 C36 1.395(7) . ?
O5 C39 1.499(7) . ?
O5 C113 1.499(8) . ?
O5 C116 1.404(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C119 1.522(10) . ?
C120 C121 1.526(10) . ?
O6 C41 1.434(6) . ?
O6 C44 1.445(7) . ?
O6 C118 1.458(9) . ?
O6 C121 1.416(9) . ?
C6 C10 1.511(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(5) . ?
C7 C9 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.535(5) . ?
C10 C12 1.536(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H6 0.9800 . ?
C12 H8 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 H16 1.0000 . ?
C16 C17 1.529(7) . ?
C16 C20 1.454(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.447(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.496(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.558(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.478(8) . ?
C24 H24 1.0000 . ?
C24 C25 1.485(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.529(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.489(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.493(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.494(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.517(8) . ?
C36 C40 1.537(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.500(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.523(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(8) . ?
C44 H44 1.0000 . ?
C44 C45 1.507(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.498(9) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C23B 1.482(9) . ?
C102 H102 1.0000 . ?
C102 C103 1.498(8) . ?
C102 C23B 1.525(8) . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 C105 1.509(10) . ?
C104 O3B 1.451(9) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C106 1.529(10) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 C107 1.523(9) . ?
C107 H107 1.0000 . ?
C107 O3B 1.426(9) . ?
C107 C27B 1.521(10) . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 C109 1.528(10) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 C110 1.538(10) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C110 C111 1.523(10) . ?
C111 H111 1.0000 . ?
C111 C112 1.516(10) . ?
C112 H1 0.9800 . ?
C112 H2 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.554(9) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.531(9) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.526(9) . ?
C116 H116 1.0000 . ?
C116 C117 1.504(9) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 C119 1.541(10) . ?
C119 H11R 0.9900 . ?
C119 H11S 0.9900 . ?
C121 H121 1.0000 . ?
C121 C122 1.491(9) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 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 Si1 C13 111.12(16) . . ?
N1 Si1 C14 114.68(17) . . ?
N1 Si1 C15 109.36(15) . . ?
C13 Si1 C14 106.9(2) . . ?
C13 Si1 C15 108.4(2) . . ?
C15 Si1 C14 106.0(2) . . ?
Cl1 Al1 Cl3 104.75(6) . . ?
N1 Al1 Cl1 111.25(10) . . ?
N1 Al1 Cl2 111.41(9) . . ?
N1 Al1 Cl3 114.80(10) . . ?
Cl2 Al1 Cl1 108.54(6) . . ?
Cl2 Al1 Cl3 105.65(6) . . ?
O1 Mg1 Mg2 128.19(8) . . ?
O1 Mg1 O2 89.91(11) . . ?
O1 Mg1 Mg3 128.95(8) . . ?
O1 Mg1 Cl4 96.33(9) . . ?
O1 Mg1 Cl6 98.20(8) . . ?
O1 Mg1 Cl7 178.02(9) . . ?
O1 Mg1 Cl8 94.67(8) . . ?
Mg2 Mg1 Mg3 60.18(3) . . ?
O2 Mg1 Mg2 126.91(9) . . ?
O2 Mg1 Mg3 126.96(9) . . ?
O2 Mg1 Cl4 98.66(9) . . ?
O2 Mg1 Cl6 98.22(9) . . ?
O2 Mg1 Cl7 91.76(8) . . ?
O2 Mg1 Cl8 175.42(9) . . ?
Cl4 Mg1 Mg2 48.88(4) . . ?
Cl4 Mg1 Mg3 109.04(4) . . ?
Cl4 Mg1 Cl7 82.36(5) . . ?
Cl4 Mg1 Cl8 81.05(4) . . ?
Cl6 Mg1 Mg2 108.90(4) . . ?
Cl6 Mg1 Mg3 48.72(3) . . ?
Cl6 Mg1 Cl4 157.67(5) . . ?
Cl6 Mg1 Cl7 82.62(4) . . ?
Cl6 Mg1 Cl8 80.95(4) . . ?
Cl7 Mg1 Mg2 49.85(3) . . ?
Cl7 Mg1 Mg3 50.47(3) . . ?
Cl7 Mg1 Cl8 83.67(4) . . ?
Cl8 Mg1 Mg2 49.75(3) . . ?
Cl8 Mg1 Mg3 49.37(3) . . ?
C16 O1 Mg1 125.9(2) . . ?
C16 O1 C19 108.9(3) . . ?
C19 O1 Mg1 121.1(2) . . ?
Si1 N1 Al1 123.75(14) . . ?
C1 N1 Si1 116.5(2) . . ?
C1 N1 Al1 119.6(2) . . ?
C2 C1 N1 119.5(3) . . ?
C2 C1 C6 119.8(3) . . ?
C6 C1 N1 120.6(3) . . ?
Mg1 Mg2 Mg3 60.21(3) . . ?
O3 Mg2 Mg1 127.54(13) . . ?
O3 Mg2 Mg3 134.68(14) . . ?
O3 Mg2 Cl4 94.13(13) . . ?
O3 Mg2 O4 84.15(15) . . ?
O3 Mg2 Cl5 103.45(14) . . ?
O3 Mg2 Cl7 97.25(13) . . ?
O3 Mg2 Cl8 175.12(15) . . ?
Cl4 Mg2 Mg1 48.71(3) . . ?
Cl4 Mg2 Mg3 108.89(4) . . ?
Cl4 Mg2 Cl7 82.31(5) . . ?
Cl4 Mg2 Cl8 81.46(5) . . ?
O4 Mg2 Mg1 129.05(10) . . ?
O4 Mg2 Mg3 128.38(9) . . ?
O4 Mg2 Cl4 97.58(10) . . ?
O4 Mg2 Cl5 97.60(9) . . ?
O4 Mg2 Cl7 178.60(10) . . ?
O4 Mg2 Cl8 94.32(9) . . ?
O4 Mg2 O3B 97.7(3) . . ?
Cl5 Mg2 Mg1 109.14(5) . . ?
Cl5 Mg2 Mg3 48.93(3) . . ?
Cl5 Mg2 Cl4 157.80(6) . . ?
Cl5 Mg2 Cl7 82.12(5) . . ?
Cl5 Mg2 Cl8 81.33(4) . . ?
Cl7 Mg2 Mg1 49.96(3) . . ?
Cl7 Mg2 Mg3 50.50(3) . . ?
Cl8 Mg2 Mg1 50.46(3) . . ?
Cl8 Mg2 Mg3 49.48(3) . . ?
Cl8 Mg2 Cl7 84.28(4) . . ?
O3B Mg2 Mg1 125.8(3) . . ?
O3B Mg2 Mg3 114.2(3) . . ?
O3B Mg2 Cl4 107.6(3) . . ?
O3B Mg2 Cl5 86.2(3) . . ?
O3B Mg2 Cl7 83.6(3) . . ?
O3B Mg2 Cl8 163.7(3) . . ?
C21 O2 Mg1 116.2(3) . . ?
C24 O2 Mg1 130.3(3) . . ?
C24 O2 C21 102.2(4) . . ?
C100 O2 Mg1 113.9(4) . . ?
C102 O2 Mg1 130.0(4) . . ?
C102 O2 C100 111.8(5) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 118.9(3) . . ?
Mg2 Mg3 Mg1 59.61(3) . . ?
Cl5 Mg3 Mg1 108.08(4) . . ?
Cl5 Mg3 Mg2 48.47(3) . . ?
Cl5 Mg3 Cl7 80.99(4) . . ?
Cl5 Mg3 Cl8 81.06(4) . . ?
O5 Mg3 Mg1 129.38(9) . . ?
O5 Mg3 Mg2 126.42(9) . . ?
O5 Mg3 Cl5 96.17(9) . . ?
O5 Mg3 Cl6 100.34(9) . . ?
O5 Mg3 Cl7 175.84(9) . . ?
O5 Mg3 Cl8 93.03(8) . . ?
Cl6 Mg3 Mg1 48.22(3) . . ?
Cl6 Mg3 Mg2 107.83(4) . . ?
Cl6 Mg3 Cl5 156.29(5) . . ?
Cl6 Mg3 Cl7 81.52(4) . . ?
Cl6 Mg3 Cl8 81.18(4) . . ?
O6 Mg3 Mg1 126.37(9) . . ?
O6 Mg3 Mg2 128.05(10) . . ?
O6 Mg3 Cl5 99.26(9) . . ?
O6 Mg3 O5 90.77(12) . . ?
O6 Mg3 Cl6 97.42(9) . . ?
O6 Mg3 Cl7 92.68(9) . . ?
O6 Mg3 Cl8 176.13(10) . . ?
Cl7 Mg3 Mg1 49.51(3) . . ?
Cl7 Mg3 Mg2 49.44(3) . . ?
Cl8 Mg3 Mg1 50.18(3) . . ?
Cl8 Mg3 Mg2 49.58(3) . . ?
Cl8 Mg3 Cl7 83.56(4) . . ?
C26 O3 Mg2 121.0(4) . . ?
C29 O3 Mg2 126.8(4) . . ?
C29 O3 C26 108.8(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
Mg1 Cl4 Mg2 82.41(5) . . ?
C31 O4 Mg2 121.4(3) . . ?
C31 O4 C34 106.6(4) . . ?
C34 O4 Mg2 125.4(3) . . ?
C108 O4 Mg2 122.2(8) . . ?
C111 O4 Mg2 123.4(7) . . ?
C111 O4 C108 111.7(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
Mg2 Cl5 Mg3 82.60(4) . . ?
C36 O5 Mg3 129.8(4) . . ?
C36 O5 C39 109.1(5) . . ?
C39 O5 Mg3 115.9(4) . . ?
C113 O5 Mg3 120.1(5) . . ?
C116 O5 Mg3 129.2(4) . . ?
C116 O5 C113 104.6(6) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
H12A C120 H12B 108.8 . . ?
C119 C120 H12A 110.7 . . ?
C119 C120 H12B 110.7 . . ?
C119 C120 C121 105.0(16) . . ?
C121 C120 H12A 110.7 . . ?
C121 C120 H12B 110.7 . . ?
Mg1 Cl6 Mg3 83.06(4) . . ?
C41 O6 Mg3 119.9(3) . . ?
C41 O6 C44 111.3(4) . . ?
C44 O6 Mg3 125.1(4) . . ?
C118 O6 Mg3 124.3(8) . . ?
C121 O6 Mg3 131.0(7) . . ?
C121 O6 C118 99.6(10) . . ?
C1 C6 C10 122.9(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 118.7(3) . . ?
Mg1 Cl7 Mg3 80.02(4) . . ?
Mg2 Cl7 Mg1 80.19(4) . . ?
Mg2 Cl7 Mg3 80.07(4) . . ?
C2 C7 H7 107.8 . . ?
C2 C7 C8 112.7(3) . . ?
C2 C7 C9 110.6(3) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 109.9(3) . . ?
C9 C7 H7 107.8 . . ?
Mg2 Cl8 Mg1 79.80(4) . . ?
Mg3 Cl8 Mg1 80.45(4) . . ?
Mg3 Cl8 Mg2 80.94(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.1 . . ?
C6 C10 C11 110.7(3) . . ?
C6 C10 C12 111.8(3) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 109.9(3) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H6 109.5 . . ?
C10 C12 H8 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H6 C12 H8 109.5 . . ?
H6 C12 H12C 109.5 . . ?
H8 C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 H16 109.2 . . ?
O1 C16 C17 103.9(4) . . ?
O1 C16 C20 111.0(4) . . ?
C17 C16 H16 109.2 . . ?
C20 C16 H16 109.2 . . ?
C20 C16 C17 114.1(4) . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 102.9(4) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103.5(4) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
O1 C19 C18 103.8(4) . . ?
O1 C19 H19A 111.0 . . ?
O1 C19 H19B 111.0 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.7 . . ?
O2 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 O2 109.7(6) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C21 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C21 C22 C23 101.9(6) . . ?
H22A C22 H22B 109.3 . . ?
C23 C22 H22A 111.4 . . ?
C23 C22 H22B 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 C22 102.0(6) . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
O2 C24 C23 112.4(5) . . ?
O2 C24 H24 107.1 . . ?
O2 C24 C25 103.3(6) . . ?
C23 C24 H24 107.1 . . ?
C23 C24 C25 119.2(7) . . ?
C25 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 111.3 . . ?
O3 C26 H26B 111.3 . . ?
O3 C26 C27 102.3(5) . . ?
H26A C26 H26B 109.2 . . ?
C27 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C26 C27 H27A 111.6 . . ?
C26 C27 H27B 111.6 . . ?
C26 C27 C28 100.6(6) . . ?
H27A C27 H27B 109.4 . . ?
C28 C27 H27A 111.6 . . ?
C28 C27 H27B 111.6 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 C27 103.6(5) . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.0 . . ?
O3 C29 C28 106.6(5) . . ?
O3 C29 H29 109.5 . . ?
O3 C29 C30 109.8(6) . . ?
C28 C29 H29 109.5 . . ?
C28 C29 C30 111.9(6) . . ?
C30 C29 H29 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 110.6 . . ?
O4 C31 H31B 110.6 . . ?
O4 C31 C32 105.7(4) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 C31 106.8(5) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C32 C33 C34 103.6(5) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
O4 C34 C33 105.3(4) . . ?
O4 C34 H34 107.8 . . ?
O4 C34 C35 108.1(6) . . ?
C33 C34 H34 107.8 . . ?
C33 C34 C35 119.6(7) . . ?
C35 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 H36 113.3 . . ?
O5 C36 C37 108.4(7) . . ?
O5 C36 C40 101.4(8) . . ?
C37 C36 H36 113.3 . . ?
C37 C36 C40 106.4(9) . . ?
C40 C36 H36 113.3 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.4(8) . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 C37 105.1(7) . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
O5 C39 C38 106.5(7) . . ?
O5 C39 H39A 110.4 . . ?
O5 C39 H39B 110.4 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 110.9 . . ?
O6 C41 H41B 110.9 . . ?
O6 C41 C42 104.2(6) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 C41 101.5(6) . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 C44 102.0(7) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
O6 C44 C43 103.9(6) . . ?
O6 C44 H44 111.9 . . ?
O6 C44 C45 107.1(8) . . ?
C43 C44 H44 111.9 . . ?
C45 C44 C43 109.6(9) . . ?
C45 C44 H44 111.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C100 H10A 110.3 . . ?
O2 C100 H10B 110.3 . . ?
H10A C100 H10B 108.5 . . ?
C101 C100 O2 107.2(8) . . ?
C101 C100 H10A 110.3 . . ?
C101 C100 H10B 110.3 . . ?
C100 C101 H10C 111.2 . . ?
C100 C101 H10D 111.2 . . ?
H10C C101 H10D 109.1 . . ?
C23B C101 C100 103.0(9) . . ?
C23B C101 H10C 111.2 . . ?
C23B C101 H10D 111.2 . . ?
O2 C102 H102 113.8 . . ?
O2 C102 C103 103.6(7) . . ?
O2 C102 C23B 106.7(7) . . ?
C103 C102 H102 113.8 . . ?
C103 C102 C23B 104.1(8) . . ?
C23B C102 H102 113.8 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10E C103 H10F 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
H10H C104 H10I 109.0 . . ?
C105 C104 H10H 111.1 . . ?
C105 C104 H10I 111.1 . . ?
O3B C104 H10H 111.1 . . ?
O3B C104 H10I 111.1 . . ?
O3B C104 C105 103.5(12) . . ?
C104 C105 H10J 110.8 . . ?
C104 C105 H10K 110.8 . . ?
C104 C105 C106 104.7(13) . . ?
H10J C105 H10K 108.9 . . ?
C106 C105 H10J 110.8 . . ?
C106 C105 H10K 110.8 . . ?
C105 C106 H10L 111.7 . . ?
C105 C106 H10M 111.7 . . ?
H10L C106 H10M 109.5 . . ?
C107 C106 C105 100.2(13) . . ?
C107 C106 H10L 111.7 . . ?
C107 C106 H10M 111.7 . . ?
C106 C107 H107 109.7 . . ?
O3B C107 C106 103.4(11) . . ?
O3B C107 H107 109.7 . . ?
O3B C107 C27B 111.8(15) . . ?
C27B C107 C106 112.5(18) . . ?
C27B C107 H107 109.7 . . ?
O4 C108 H10N 110.2 . . ?
O4 C108 H10O 110.2 . . ?
O4 C108 C109 107.5(13) . . ?
H10N C108 H10O 108.5 . . ?
C109 C108 H10N 110.2 . . ?
C109 C108 H10O 110.2 . . ?
C108 C109 H10P 112.8 . . ?
C108 C109 H10Q 112.8 . . ?
C108 C109 C110 94.9(15) . . ?
H10P C109 H10Q 110.2 . . ?
C110 C109 H10P 112.8 . . ?
C110 C109 H10Q 112.8 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 108.1 . . ?
C111 C110 C109 110.5(14) . . ?
C111 C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
O4 C111 C110 101.3(11) . . ?
O4 C111 H111 115.5 . . ?
O4 C111 C112 103.7(16) . . ?
C110 C111 H111 115.5 . . ?
C112 C111 C110 103.5(18) . . ?
C112 C111 H111 115.5 . . ?
C111 C112 H1 109.5 . . ?
C111 C112 H2 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H1 C112 H2 109.5 . . ?
H1 C112 H11F 109.5 . . ?
H2 C112 H11F 109.5 . . ?
O5 C113 H11G 111.3 . . ?
O5 C113 H11H 111.3 . . ?
O5 C113 C114 102.1(8) . . ?
H11G C113 H11H 109.2 . . ?
C114 C113 H11G 111.3 . . ?
C114 C113 H11H 111.3 . . ?
C113 C114 H11I 112.3 . . ?
C113 C114 H11J 112.3 . . ?
H11I C114 H11J 109.9 . . ?
C115 C114 C113 97.2(10) . . ?
C115 C114 H11I 112.3 . . ?
C115 C114 H11J 112.3 . . ?
C114 C115 H11K 110.3 . . ?
C114 C115 H11L 110.3 . . ?
H11K C115 H11L 108.6 . . ?
C116 C115 C114 107.1(10) . . ?
C116 C115 H11K 110.3 . . ?
C116 C115 H11L 110.3 . . ?
O5 C116 C115 106.4(7) . . ?
O5 C116 H116 108.2 . . ?
O5 C116 C117 105.9(7) . . ?
C115 C116 H116 108.2 . . ?
C117 C116 C115 119.5(10) . . ?
C117 C116 H116 108.2 . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
O6 C118 H11P 111.5 . . ?
O6 C118 H11Q 111.5 . . ?
O6 C118 C119 101.3(13) . . ?
H11P C118 H11Q 109.3 . . ?
C119 C118 H11P 111.5 . . ?
C119 C118 H11Q 111.5 . . ?
C120 C119 C118 89.0(16) . . ?
C120 C119 H11R 113.8 . . ?
C120 C119 H11S 113.8 . . ?
C118 C119 H11R 113.8 . . ?
C118 C119 H11S 113.8 . . ?
H11R C119 H11S 111.0 . . ?
C120 C121 H121 111.1 . . ?
O6 C121 C120 105.1(12) . . ?
O6 C121 H121 111.1 . . ?
O6 C121 C122 106.4(11) . . ?
C122 C121 C120 111.7(16) . . ?
C122 C121 H121 111.1 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C104 O3B Mg2 129.6(8) . . ?
C107 O3B Mg2 118.4(8) . . ?
C107 O3B C104 112.0(11) . . ?
C101 C23B C102 109.8(9) . . ?
C101 C23B H23C 109.7 . . ?
C101 C23B H23D 109.7 . . ?
C102 C23B H23C 109.7 . . ?
C102 C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
C107 C27B H27C 109.5 . . ?
C107 C27B H27D 109.5 . . ?
C107 C27B H27E 109.5 . . ?
H27C C27B H27D 109.5 . . ?
H27C C27B H27E 109.5 . . ?
H27D C27B H27E 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
Cl1 Al1 N1 Si1 -52.17(19) . . . . ?
Cl1 Al1 N1 C1 123.7(2) . . . . ?
Si1 N1 C1 C2 -93.4(3) . . . . ?
Si1 N1 C1 C6 86.6(3) . . . . ?
Al1 N1 C1 C2 90.5(3) . . . . ?
Al1 N1 C1 C6 -89.6(3) . . . . ?
Mg1 O1 C16 C17 -138.6(3) . . . . ?
Mg1 O1 C16 C20 98.4(4) . . . . ?
Mg1 O1 C19 C18 164.4(3) . . . . ?
Mg1 O2 C21 C22 159.5(5) . . . . ?
Mg1 O2 C24 C23 -129.5(5) . . . . ?
Mg1 O2 C24 C25 100.7(6) . . . . ?
Mg1 O2 C100 C101 -151.9(9) . . . . ?
Mg1 O2 C102 C103 -95.5(7) . . . . ?
Mg1 O2 C102 C23B 155.0(6) . . . . ?
O1 C16 C17 C18 -37.4(5) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
N1 C1 C2 C7 -3.4(5) . . . . ?
N1 C1 C6 C5 -178.4(3) . . . . ?
N1 C1 C6 C10 3.0(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C7 C8 133.8(4) . . . . ?
C1 C2 C7 C9 -102.8(4) . . . . ?
C1 C6 C10 C11 110.9(4) . . . . ?
C1 C6 C10 C12 -126.3(4) . . . . ?
Cl2 Al1 N1 Si1 -173.42(13) . . . . ?
Cl2 Al1 N1 C1 2.4(3) . . . . ?
Mg2 O3 C26 C27 126.7(5) . . . . ?
Mg2 O3 C29 C28 -148.3(4) . . . . ?
Mg2 O3 C29 C30 90.4(6) . . . . ?
Mg2 O4 C31 C32 132.2(5) . . . . ?
Mg2 O4 C34 C33 -117.5(4) . . . . ?
Mg2 O4 C34 C35 113.6(7) . . . . ?
Mg2 O4 C108 C109 -133.5(12) . . . . ?
Mg2 O4 C111 C110 156.2(9) . . . . ?
Mg2 O4 C111 C112 -96.7(16) . . . . ?
O2 C21 C22 C23 -28.8(9) . . . . ?
O2 C100 C101 C23B -11.1(15) . . . . ?
O2 C102 C23B C101 -7.8(12) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C2 C1 C6 C10 -177.0(3) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
Cl3 Al1 N1 Si1 66.56(19) . . . . ?
Cl3 Al1 N1 C1 -117.6(2) . . . . ?
Mg3 O5 C36 C37 139.9(6) . . . . ?
Mg3 O5 C36 C40 -108.3(8) . . . . ?
Mg3 O5 C39 C38 -160.2(8) . . . . ?
Mg3 O5 C113 C114 108.7(8) . . . . ?
Mg3 O5 C116 C115 -124.8(8) . . . . ?
Mg3 O5 C116 C117 107.2(7) . . . . ?
Mg3 O6 C41 C42 -173.9(5) . . . . ?
Mg3 O6 C44 C43 146.7(6) . . . . ?
Mg3 O6 C44 C45 -97.4(8) . . . . ?
Mg3 O6 C118 C119 101.0(12) . . . . ?
Mg3 O6 C121 C120 -130.3(14) . . . . ?
Mg3 O6 C121 C122 111.1(11) . . . . ?
O3 C26 C27 C28 41.9(7) . . . . ?
C3 C2 C7 C8 -48.2(5) . . . . ?
C3 C2 C7 C9 75.2(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
O4 C31 C32 C33 -0.2(8) . . . . ?
O4 C108 C109 C110 -35.8(18) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 C10 178.2(4) . . . . ?
O5 C36 C37 C38 24.0(11) . . . . ?
O5 C113 C114 C115 44.1(13) . . . . ?
C5 C6 C10 C11 -67.7(4) . . . . ?
C5 C6 C10 C12 55.2(5) . . . . ?
O6 C41 C42 C43 34.5(10) . . . . ?
O6 C118 C119 C120 60.6(18) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C6 C1 C2 C7 176.7(3) . . . . ?
C7 C2 C3 C4 -178.1(4) . . . . ?
C13 Si1 N1 Al1 -152.5(2) . . . . ?
C13 Si1 N1 C1 31.5(3) . . . . ?
C14 Si1 N1 Al1 86.0(2) . . . . ?
C14 Si1 N1 C1 -89.9(3) . . . . ?
C15 Si1 N1 Al1 -32.9(2) . . . . ?
C15 Si1 N1 C1 151.2(2) . . . . ?
C16 O1 C19 C18 6.0(4) . . . . ?
C16 C17 C18 C19 40.8(5) . . . . ?
C17 C18 C19 O1 -29.6(5) . . . . ?
C19 O1 C16 C17 18.5(4) . . . . ?
C19 O1 C16 C20 -104.6(4) . . . . ?
C20 C16 C17 C18 83.7(6) . . . . ?
C21 O2 C24 C23 11.3(7) . . . . ?
C21 O2 C24 C25 -118.6(7) . . . . ?
C21 O2 C100 C101 54.5(13) . . . . ?
C21 O2 C102 C103 -8.3(7) . . . . ?
C21 O2 C102 C23B -117.9(10) . . . . ?
C21 C22 C23 C24 33.5(9) . . . . ?
C22 C23 C24 O2 -28.8(8) . . . . ?
C22 C23 C24 C25 92.4(9) . . . . ?
C24 O2 C21 C22 12.0(8) . . . . ?
C24 O2 C100 C101 -28.0(9) . . . . ?
C24 O2 C102 C103 143.1(8) . . . . ?
C24 O2 C102 C23B 33.5(7) . . . . ?
C26 O3 C29 C28 10.7(7) . . . . ?
C26 O3 C29 C30 -110.6(6) . . . . ?
C26 C27 C28 C29 -35.6(7) . . . . ?
C27 C28 C29 O3 16.3(7) . . . . ?
C27 C28 C29 C30 136.3(7) . . . . ?
C29 O3 C26 C27 -33.7(7) . . . . ?
C31 O4 C34 C33 34.1(6) . . . . ?
C31 O4 C34 C35 -94.8(7) . . . . ?
C31 O4 C108 C109 86.9(15) . . . . ?
C31 O4 C111 C110 -95.6(13) . . . . ?
C31 O4 C111 C112 11.4(14) . . . . ?
C31 C32 C33 C34 20.3(8) . . . . ?
C32 C33 C34 O4 -33.3(7) . . . . ?
C32 C33 C34 C35 88.5(10) . . . . ?
C34 O4 C31 C32 -20.8(6) . . . . ?
C34 O4 C108 C109 -16.1(12) . . . . ?
C34 O4 C111 C110 39.5(10) . . . . ?
C34 O4 C111 C112 146.6(17) . . . . ?
C36 O5 C39 C38 -3.0(11) . . . . ?
C36 O5 C113 C114 -12.3(8) . . . . ?
C36 O5 C116 C115 -8.3(9) . . . . ?
C36 O5 C116 C117 -136.4(10) . . . . ?
C36 C37 C38 C39 -25.0(14) . . . . ?
C37 C38 C39 O5 17.8(14) . . . . ?
C39 O5 C36 C37 -13.1(9) . . . . ?
C39 O5 C36 C40 98.7(9) . . . . ?
C39 O5 C113 C114 -113.6(9) . . . . ?
C39 O5 C116 C115 131.8(10) . . . . ?
C39 O5 C116 C117 3.7(7) . . . . ?
C40 C36 C37 C38 -84.4(12) . . . . ?
C41 O6 C44 C43 -11.3(8) . . . . ?
C41 O6 C44 C45 104.6(8) . . . . ?
C41 O6 C118 C119 -119.6(12) . . . . ?
C41 O6 C121 C120 122.7(17) . . . . ?
C41 O6 C121 C122 4.1(10) . . . . ?
C41 C42 C43 C44 -40.8(11) . . . . ?
C42 C43 C44 O6 32.6(10) . . . . ?
C42 C43 C44 C45 -81.6(12) . . . . ?
C44 O6 C41 C42 -14.6(8) . . . . ?
C44 O6 C118 C119 -11.8(10) . . . . ?
C44 O6 C121 C120 -18.3(14) . . . . ?
C44 O6 C121 C122 -136.9(15) . . . . ?
C100 O2 C21 C22 -47.5(11) . . . . ?
C100 O2 C24 C23 134.9(8) . . . . ?
C100 O2 C24 C25 5.1(7) . . . . ?
C100 O2 C102 C103 109.9(8) . . . . ?
C100 O2 C102 C23B 0.3(10) . . . . ?
C100 C101 C23B C102 11.6(15) . . . . ?
C102 O2 C21 C22 38.0(7) . . . . ?
C102 O2 C24 C23 -8.3(6) . . . . ?
C102 O2 C24 C25 -138.2(7) . . . . ?
C102 O2 C100 C101 7.1(12) . . . . ?
C103 C102 C23B C101 -117.0(11) . . . . ?
C104 C105 C106 C107 38(2) . . . . ?
C105 C104 O3B Mg2 180.0(14) . . . . ?
C105 C104 O3B C107 -1(2) . . . . ?
C105 C106 C107 O3B -38(2) . . . . ?
C105 C106 C107 C27B 83(2) . . . . ?
C106 C107 O3B Mg2 -155.6(11) . . . . ?
C106 C107 O3B C104 25(2) . . . . ?
C108 O4 C31 C32 -87.7(10) . . . . ?
C108 O4 C34 C33 129.8(11) . . . . ?
C108 O4 C34 C35 0.8(12) . . . . ?
C108 O4 C111 C110 -5.5(17) . . . . ?
C108 O4 C111 C112 101.6(18) . . . . ?
C108 C109 C110 C111 33.5(18) . . . . ?
C109 C110 C111 O4 -19.4(18) . . . . ?
C109 C110 C111 C112 -127(2) . . . . ?
C111 O4 C31 C32 20.5(9) . . . . ?
C111 O4 C34 C33 -3.7(8) . . . . ?
C111 O4 C34 C35 -132.7(10) . . . . ?
C111 O4 C108 C109 28(2) . . . . ?
C113 O5 C36 C37 -114.8(10) . . . . ?
C113 O5 C36 C40 -3.0(9) . . . . ?
C113 O5 C39 C38 60.1(11) . . . . ?
C113 O5 C116 C115 27.0(10) . . . . ?
C113 O5 C116 C117 -101.1(8) . . . . ?
C113 C114 C115 C116 -28.5(15) . . . . ?
C114 C115 C116 O5 2.1(14) . . . . ?
C114 C115 C116 C117 121.7(13) . . . . ?
C116 O5 C36 C37 24.6(7) . . . . ?
C116 O5 C36 C40 136.4(10) . . . . ?
C116 O5 C39 C38 -37.2(9) . . . . ?
C116 O5 C113 C114 -46.2(10) . . . . ?
C118 O6 C41 C42 44.5(10) . . . . ?
C118 O6 C44 C43 -101.8(12) . . . . ?
C118 O6 C44 C45 14.1(12) . . . . ?
C118 O6 C121 C120 24.4(17) . . . . ?
C118 O6 C121 C122 -94.2(13) . . . . ?
C119 C120 C121 O6 14(2) . . . . ?
C119 C120 C121 C122 129.4(18) . . . . ?
C121 C120 C119 C118 -43(2) . . . . ?
C121 O6 C41 C42 -50.3(9) . . . . ?
C121 O6 C44 C43 25.5(9) . . . . ?
C121 O6 C44 C45 141.4(11) . . . . ?
C121 O6 C118 C119 -55.9(14) . . . . ?
O3B C104 C105 C106 -24(3) . . . . ?
C27B C107 O3B Mg2 83.1(18) . . . . ?
C27B C107 O3B C104 -96(2) . . . . ?

_olex2_submission_original_sample_id rmevb041
_olex2_submission_special_instructions 'No special instructions were received'
#===END
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_evbrm064
_database_code_depnum_ccdc_archive 'CCDC 1443823'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_audit_creation_date             2015-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C9 H23 Cl2 Mg N3'
_chemical_formula_sum            'C9 H23 Cl2 Mg N3'
_chemical_formula_weight         268.51
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mg 0.05139 0.03789 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.3278(4)
_cell_length_b                   29.5439(14)
_cell_length_c                   11.9786(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.773(5)
_cell_angle_gamma                90
_cell_volume                     2885.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7703
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      29.2634
_cell_measurement_theta_min      3.2374
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2362
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154.9054
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15977
_diffrn_reflns_theta_full        27.0000
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.9834
_diffrn_measured_fraction_theta_max 0.8550
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       14.5194   37.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  -37.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  -77.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00  -46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3788  130.0000   92.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0043877000
_diffrn_orient_matrix_UB_12      0.0050262000
_diffrn_orient_matrix_UB_13      -0.0571668000
_diffrn_orient_matrix_UB_21      0.0047240000
_diffrn_orient_matrix_UB_22      -0.0234699000
_diffrn_orient_matrix_UB_23      -0.0115367000
_diffrn_orient_matrix_UB_31      -0.0867716000
_diffrn_orient_matrix_UB_32      -0.0010027000
_diffrn_orient_matrix_UB_33      -0.0158801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5779
_reflns_number_total             6762
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4182
_refine_diff_density_min         -0.4931
_refine_diff_density_rms         0.0746
_refine_ls_d_res_high            0.7255
_refine_ls_d_res_low             6.2799
_refine_ls_goodness_of_fit_ref   1.0452
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.0452
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0765
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b), C12(H12a,H12b), C13(H13a,
 H13b), C15(H15a,H15b), C16(H16a,H16b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c),
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c)
;
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_refinement_flags_posn
Mg1 Mg -0.49825(6) 0.342659(18) 0.31445(4) 0.01868(12) Uani 1.000000 .
Mg2 Mg 0.02640(6) 0.090987(17) 0.32613(4) 0.01364(11) Uani 1.000000 .
Cl1 Cl -0.38573(6) 0.412634(16) 0.39524(4) 0.03629(12) Uani 1.000000 .
Cl2 Cl -0.33566(7) 0.286107(18) 0.41177(4) 0.04549(14) Uani 1.000000 .
Cl3 Cl 0.26550(4) 0.131637(13) 0.30672(3) 0.02000(9) Uani 1.000000 .
Cl4 Cl 0.05198(5) 0.080183(14) 0.52225(3) 0.02177(9) Uani 1.000000 .
N1 N -0.42763(15) 0.35534(5) 0.15059(11) 0.0237(3) Uani 1.000000 .
N2 N -0.67959(16) 0.29557(4) 0.19445(11) 0.0190(3) Uani 1.000000 .
N3 N -0.72294(16) 0.34974(4) 0.38493(11) 0.0180(3) Uani 1.000000 .
N4 N -0.13364(15) 0.14980(4) 0.28155(11) 0.0196(3) Uani 1.000000 .
N5 N -0.22158(15) 0.05549(4) 0.26675(11) 0.0184(3) Uani 1.000000 .
N6 N 0.09852(14) 0.03104(4) 0.23558(10) 0.0161(3) Uani 1.000000 .
C1 C -0.4951(2) 0.39875(6) 0.10075(15) 0.0305(4) Uani 1.000000 .
H1a H -0.4518(12) 0.42357(7) 0.1525(5) 0.0458(6) Uiso 1.000000 GR
H1b H -0.4634(13) 0.4033(2) 0.0272(5) 0.0458(6) Uiso 1.000000 GR
H1c H -0.6150(2) 0.39816(16) 0.0895(10) 0.0458(6) Uiso 1.000000 GR
C2 C -0.2469(2) 0.35727(9) 0.16881(17) 0.0450(6) Uani 1.000000 .
H2a H -0.2005(2) 0.32830(19) 0.1997(12) 0.0675(9) Uiso 1.000000 GR
H2b H -0.2144(2) 0.3632(5) 0.0960(3) 0.0675(9) Uiso 1.000000 GR
H2c H -0.2059(2) 0.3816(3) 0.2228(10) 0.0675(9) Uiso 1.000000 GR
C3 C -0.4890(2) 0.31726(6) 0.07283(14) 0.0267(4) Uani 1.000000 .
H3a H -0.4805(2) 0.32523(6) -0.00603(14) 0.0320(5) Uiso 1.000000 R
H3b H -0.4210(2) 0.29005(6) 0.09593(14) 0.0320(5) Uiso 1.000000 R
C4 C -0.6658(2) 0.30713(6) 0.07671(13) 0.0226(3) Uani 1.000000 .
H4a H -0.7057(2) 0.28151(6) 0.02520(13) 0.0271(4) Uiso 1.000000 R
H4b H -0.7348(2) 0.33387(6) 0.05027(13) 0.0271(4) Uiso 1.000000 R
C5 C -0.6419(2) 0.24699(6) 0.21627(15) 0.0317(4) Uani 1.000000 .
H5a H -0.7251(8) 0.22857(6) 0.1667(7) 0.0476(6) Uiso 1.000000 GR
H5b H -0.5336(7) 0.24023(10) 0.2003(10) 0.0476(6) Uiso 1.000000 GR
H5c H -0.6421(15) 0.24003(10) 0.2962(3) 0.0476(6) Uiso 1.000000 GR
C6 C -0.84489(19) 0.30525(6) 0.21560(14) 0.0230(3) Uani 1.000000 .
H6a H -0.88918(19) 0.33299(6) 0.17413(14) 0.0276(4) Uiso 1.000000 R
H6b H -0.91972(19) 0.27983(6) 0.18749(14) 0.0276(4) Uiso 1.000000 R
C7 C -0.8345(2) 0.31165(6) 0.34240(14) 0.0233(3) Uani 1.000000 .
H7a H -0.7933(2) 0.28355(6) 0.38347(14) 0.0279(4) Uiso 1.000000 R
H7b H -0.9451(2) 0.31799(6) 0.35703(14) 0.0279(4) Uiso 1.000000 R
C8 C -0.6768(2) 0.34765(6) 0.51047(13) 0.0270(4) Uani 1.000000 .
H8a H -0.6105(12) 0.3742(2) 0.53904(15) 0.0406(6) Uiso 1.000000 GR
H8b H -0.7762(2) 0.3473(4) 0.54239(14) 0.0406(6) Uiso 1.000000 GR
H8c H -0.6131(12) 0.3201(2) 0.53336(14) 0.0406(6) Uiso 1.000000 GR
C9 C -0.8082(2) 0.39315(6) 0.35324(15) 0.0264(4) Uani 1.000000 .
H9a H -0.9067(8) 0.39462(17) 0.3860(8) 0.0396(6) Uiso 1.000000 GR
H9b H -0.7349(5) 0.41827(6) 0.3827(8) 0.0396(6) Uiso 1.000000 GR
H9c H -0.8395(13) 0.39535(18) 0.26999(15) 0.0396(6) Uiso 1.000000 GR
C10 C -0.0851(2) 0.18678(6) 0.36507(16) 0.0314(4) Uani 1.000000 .
H10a H 0.0248(7) 0.1976(3) 0.3608(7) 0.0472(6) Uiso 1.000000 GR
H10b H -0.1636(9) 0.21177(18) 0.3476(6) 0.0472(6) Uiso 1.000000 GR
H10c H -0.0844(15) 0.17548(12) 0.44210(19) 0.0472(6) Uiso 1.000000 GR
C11 C -0.1291(2) 0.16762(7) 0.16672(15) 0.0313(4) Uani 1.000000 .
H11a H -0.1605(15) 0.14362(13) 0.10998(19) 0.0469(6) Uiso 1.000000 GR
H11b H -0.2058(11) 0.1930(3) 0.1490(5) 0.0469(6) Uiso 1.000000 GR
H11c H -0.0178(4) 0.1780(4) 0.1651(3) 0.0469(6) Uiso 1.000000 GR
C12 C -0.30178(19) 0.13454(6) 0.28638(15) 0.0244(4) Uani 1.000000 .
H12a H -0.30991(19) 0.12978(6) 0.36685(15) 0.0292(4) Uiso 1.000000 R
H12b H -0.38172(19) 0.15825(6) 0.25381(15) 0.0292(4) Uiso 1.000000 R
C13 C -0.34306(18) 0.09095(6) 0.22048(14) 0.0235(4) Uani 1.000000 .
H13a H -0.34229(18) 0.09612(6) 0.13894(14) 0.0282(4) Uiso 1.000000 R
H13b H -0.45432(18) 0.08080(6) 0.22639(14) 0.0282(4) Uiso 1.000000 R
C14 C -0.27558(19) 0.03140(6) 0.36139(15) 0.0258(4) Uani 1.000000 .
H14a H -0.3773(8) 0.0149(3) 0.3314(2) 0.0387(6) Uiso 1.000000 GR
H14b H -0.1902(6) 0.0100(3) 0.3968(7) 0.0387(6) Uiso 1.000000 GR
H14c H -0.2949(14) 0.05340(7) 0.4184(5) 0.0387(6) Uiso 1.000000 GR
C15 C -0.20010(19) 0.02250(6) 0.17790(14) 0.0233(4) Uani 1.000000 .
H15a H -0.29136(19) 0.00040(6) 0.16573(14) 0.0279(4) Uiso 1.000000 R
H15b H -0.20165(19) 0.03847(6) 0.10503(14) 0.0279(4) Uiso 1.000000 R
C16 C -0.03810(18) -0.00202(5) 0.21523(14) 0.0210(3) Uani 1.000000 .
H16a H -0.02249(18) -0.02374(5) 0.15542(14) 0.0252(4) Uiso 1.000000 R
H16b H -0.03891(18) -0.01922(5) 0.28604(14) 0.0252(4) Uiso 1.000000 R
C17 C 0.24441(19) 0.00992(6) 0.30780(15) 0.0280(4) Uani 1.000000 .
H17a H 0.2167(4) -0.0007(4) 0.3790(5) 0.0420(6) Uiso 1.000000 GR
H17b H 0.2802(9) -0.0158(3) 0.2672(4) 0.0420(6) Uiso 1.000000 GR
H17c H 0.3331(5) 0.03224(13) 0.3250(8) 0.0420(6) Uiso 1.000000 GR
C18 C 0.1408(2) 0.04379(6) 0.12570(14) 0.0277(4) Uani 1.000000 .
H18a H 0.1755(14) 0.01679(9) 0.0894(5) 0.0416(6) Uiso 1.000000 GR
H18b H 0.0445(5) 0.0571(4) 0.0756(4) 0.0416(6) Uiso 1.000000 GR
H18c H 0.2303(10) 0.0659(3) 0.13927(18) 0.0416(6) Uiso 1.000000 GR


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
Mg1 Cl1 2.3913(7) . ?
Mg1 Cl2 2.3108(7) . ?
Mg1 N1 2.1932(14) . ?
Mg1 N2 2.3229(14) . ?
Mg1 N3 2.2141(13) . ?
Mg2 Cl3 2.3770(6) . ?
Mg2 Cl4 2.3371(6) . ?
Mg2 N4 2.1888(13) . ?
Mg2 N5 2.2958(13) . ?
Mg2 N6 2.2225(13) . ?
N1 C1 1.477(2) . ?
N1 C2 1.477(2) . ?
N1 C3 1.483(2) . ?
N2 C4 1.478(2) . ?
N2 C5 1.481(2) . ?
N2 C6 1.478(2) . ?
N3 C7 1.482(2) . ?
N3 C8 1.4755(19) . ?
N3 C9 1.477(2) . ?
N4 C10 1.481(2) . ?
N4 C11 1.481(2) . ?
N4 C12 1.483(2) . ?
N5 C13 1.483(2) . ?
N5 C14 1.4839(19) . ?
N5 C15 1.481(2) . ?
N6 C16 1.4814(19) . ?
N6 C17 1.478(2) . ?
N6 C18 1.4788(19) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.513(2) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.515(2) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 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 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.513(2) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.516(2) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 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
Cl2 Mg1 Cl1 106.26(3) . . ?
N1 Mg1 Cl1 93.44(4) . . ?
N1 Mg1 Cl2 109.79(4) . . ?
N2 Mg1 Cl1 156.89(4) . . ?
N2 Mg1 Cl2 96.85(4) . . ?
N2 Mg1 N1 78.91(5) . . ?
N3 Mg1 Cl1 93.20(4) . . ?
N3 Mg1 Cl2 109.25(4) . . ?
N3 Mg1 N1 136.63(5) . . ?
N3 Mg1 N2 78.42(5) . . ?
Cl4 Mg2 Cl3 105.13(2) . . ?
N4 Mg2 Cl3 93.18(4) . . ?
N4 Mg2 Cl4 106.24(4) . . ?
N5 Mg2 Cl3 156.78(4) . . ?
N5 Mg2 Cl4 98.09(4) . . ?
N5 Mg2 N4 79.78(5) . . ?
N6 Mg2 Cl3 92.28(4) . . ?
N6 Mg2 Cl4 113.79(4) . . ?
N6 Mg2 N4 136.50(5) . . ?
N6 Mg2 N5 78.49(5) . . ?
C1 N1 Mg1 111.14(10) . . ?
C2 N1 Mg1 109.00(10) . . ?
C2 N1 C1 108.59(15) . . ?
C3 N1 Mg1 108.14(10) . . ?
C3 N1 C1 110.54(13) . . ?
C3 N1 C2 109.40(14) . . ?
C4 N2 Mg1 106.56(9) . . ?
C5 N2 Mg1 112.56(10) . . ?
C5 N2 C4 109.71(13) . . ?
C6 N2 Mg1 106.79(9) . . ?
C6 N2 C4 112.04(12) . . ?
C6 N2 C5 109.17(13) . . ?
C7 N3 Mg1 108.46(9) . . ?
C8 N3 Mg1 108.68(10) . . ?
C8 N3 C7 109.46(12) . . ?
C9 N3 Mg1 112.53(10) . . ?
C9 N3 C7 109.64(13) . . ?
C9 N3 C8 108.04(12) . . ?
C10 N4 Mg2 110.62(10) . . ?
C11 N4 Mg2 112.27(10) . . ?
C11 N4 C10 108.08(14) . . ?
C12 N4 Mg2 106.37(10) . . ?
C12 N4 C10 109.12(13) . . ?
C12 N4 C11 110.35(13) . . ?
C13 N5 Mg2 107.17(9) . . ?
C14 N5 Mg2 112.09(10) . . ?
C14 N5 C13 109.53(12) . . ?
C15 N5 Mg2 106.88(9) . . ?
C15 N5 C13 111.69(12) . . ?
C15 N5 C14 109.47(13) . . ?
C16 N6 Mg2 109.31(9) . . ?
C17 N6 Mg2 108.81(10) . . ?
C17 N6 C16 109.27(12) . . ?
C18 N6 Mg2 111.62(10) . . ?
C18 N6 C16 109.61(12) . . ?
C18 N6 C17 108.18(13) . . ?
H1a C1 N1 109.5 . . ?
H1b C1 N1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 N1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 N1 109.64(9) . . ?
H3b C3 N1 109.64(9) . . ?
H3b C3 H3a 108.2 . . ?
C4 C3 N1 110.10(13) . . ?
C4 C3 H3a 109.64(9) . . ?
C4 C3 H3b 109.64(10) . . ?
C3 C4 N2 109.90(13) . . ?
H4a C4 N2 109.68(8) . . ?
H4a C4 C3 109.68(9) . . ?
H4b C4 N2 109.68(8) . . ?
H4b C4 C3 109.68(10) . . ?
H4b C4 H4a 108.2 . . ?
H5a C5 N2 109.5 . . ?
H5b C5 N2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 N2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 N2 109.80(8) . . ?
H6b C6 N2 109.80(8) . . ?
H6b C6 H6a 108.2 . . ?
C7 C6 N2 109.36(13) . . ?
C7 C6 H6a 109.80(9) . . ?
C7 C6 H6b 109.80(9) . . ?
C6 C7 N3 110.04(12) . . ?
H7a C7 N3 109.65(8) . . ?
H7a C7 C6 109.65(9) . . ?
H7b C7 N3 109.65(8) . . ?
H7b C7 C6 109.65(9) . . ?
H7b C7 H7a 108.2 . . ?
H8a C8 N3 109.5 . . ?
H8b C8 N3 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N3 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 N4 109.5 . . ?
H10b C10 N4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 N4 109.5 . . ?
H11b C11 N4 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N4 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 N4 109.50(8) . . ?
H12b C12 N4 109.50(8) . . ?
H12b C12 H12a 108.1 . . ?
C13 C12 N4 110.74(12) . . ?
C13 C12 H12a 109.50(9) . . ?
C13 C12 H12b 109.50(8) . . ?
C12 C13 N5 109.95(13) . . ?
H13a C13 N5 109.67(8) . . ?
H13a C13 C12 109.67(9) . . ?
H13b C13 N5 109.67(8) . . ?
H13b C13 C12 109.67(8) . . ?
H13b C13 H13a 108.2 . . ?
H14a C14 N5 109.5 . . ?
H14b C14 N5 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N5 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 N5 109.78(8) . . ?
H15b C15 N5 109.78(8) . . ?
H15b C15 H15a 108.2 . . ?
C16 C15 N5 109.47(13) . . ?
C16 C15 H15a 109.78(9) . . ?
C16 C15 H15b 109.78(9) . . ?
C15 C16 N6 109.93(13) . . ?
H16a C16 N6 109.68(8) . . ?
H16a C16 C15 109.68(9) . . ?
H16b C16 N6 109.68(8) . . ?
H16b C16 C15 109.68(9) . . ?
H16b C16 H16a 108.2 . . ?
H17a C17 N6 109.5 . . ?
H17b C17 N6 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N6 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 N6 109.5 . . ?
H18b C18 N6 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 N6 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

_olex2_submission_original_sample_id EVBRM064
_olex2_submission_special_instructions 'No special instructions were received'
