#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:42:56 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022739
loop_
_publ_author_name
'Vidal, Fernando'
'Dávila, Ma Angeles'
'San Torcuato, Ainhoa'
'Gómez-Sal, Pilar'
'Mosquera, Marta E. G.'
_publ_section_title
;
 Functionalized imido-bridged Ti(IV) complexes as new building blocks for
 supramolecular arrangements: generation of a 1D structure through a
 Mg-Cl···I-C halogen bonding interaction.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7074
_journal_page_last               7084
_journal_paper_doi               10.1039/c3dt32943g
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C68 H88 Cl6 Mg6 N6 O8'
_chemical_formula_sum            'C68 H88 Cl6 Mg6 N6 O8'
_chemical_formula_weight         1476
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.91(4)
_cell_angle_beta                 110.22(4)
_cell_angle_gamma                97.29(4)
_cell_formula_units_Z            1
_cell_length_a                   11.335(6)
_cell_length_b                   13.003(7)
_cell_length_c                   14.395(7)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.26
_cell_measurement_theta_min      3.46
_cell_measurement_wavelength     0.71073
_cell_volume                     1891.6(19)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12258
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+1.7315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                4179
_reflns_number_total             7019
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt32943g.txt
_cod_data_source_block           1b
_cod_original_cell_volume        1891.7(17)
_cod_database_code               7022739
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.17603(13) 0.52972(11) 0.14240(10) 0.0274(3) Uani 1 1 d . . .
Mg2 Mg 0.92577(13) 0.42276(11) 0.09854(10) 0.0267(3) Uani 1 1 d . . .
Mg3 Mg 0.97301(13) 0.32108(11) -0.07812(10) 0.0264(3) Uani 1 1 d . . .
Cl1 Cl 1.43586(14) 0.12527(13) 0.30276(12) 0.0600(4) Uani 1 1 d . . .
Cl2 Cl 0.91305(17) 0.69389(14) 0.55415(11) 0.0716(5) Uani 1 1 d . . .
Cl3 Cl 0.27932(12) 0.12585(11) -0.15451(11) 0.0546(4) Uani 1 1 d . . .
N1 N 1.0820(3) 0.3677(3) 0.0770(3) 0.0269(8) Uani 1 1 d . . .
N2 N 1.0232(3) 0.5828(3) 0.1725(3) 0.0277(8) Uani 1 1 d . . .
N3 N 0.8129(3) 0.3690(3) -0.0547(3) 0.0285(8) Uani 1 1 d . . .
O1 O 1.3465(3) 0.5653(3) 0.2624(2) 0.0442(8) Uani 1 1 d . B .
O2 O 0.8399(3) 0.3466(3) 0.1743(2) 0.0396(8) Uani 1 1 d . . .
O3 O 0.9475(3) 0.1601(2) -0.1446(2) 0.0374(7) Uani 1 1 d . . .
C32 C 0.1867(15) 0.9417(10) 0.5599(12) 0.206(8) Uani 1 1 d . . .
H32A H 0.2013 0.9408 0.6302 0.247 Uiso 1 1 calc R . .
H32B H 0.0944 0.9265 0.5206 0.247 Uiso 1 1 calc R . .
C1 C 1.1625(4) 0.3116(3) 0.1289(3) 0.0260(9) Uani 1 1 d . . .
C2 C 1.1830(4) 0.3109(3) 0.2313(3) 0.0287(9) Uani 1 1 d . . .
H2 H 1.1374 0.3487 0.2644 0.034 Uiso 1 1 calc R . .
C3 C 1.2669(4) 0.2572(4) 0.2844(3) 0.0348(10) Uani 1 1 d . . .
H3 H 1.2787 0.2609 0.3524 0.042 Uiso 1 1 calc R . .
C4 C 1.3340(4) 0.1977(4) 0.2373(4) 0.0361(11) Uani 1 1 d . . .
C5 C 1.3167(4) 0.1931(4) 0.1364(4) 0.0390(11) Uani 1 1 d . . .
H5 H 1.3608 0.1525 0.104 0.047 Uiso 1 1 calc R . .
C6 C 1.2339(4) 0.2487(4) 0.0842(3) 0.0320(10) Uani 1 1 d . . .
H6 H 1.2242 0.245 0.0166 0.038 Uiso 1 1 calc R . .
C7 C 1.4565(5) 0.5147(5) 0.2752(5) 0.0621(16) Uani 1 1 d . . .
H7A H 1.5017 0.5332 0.2329 0.075 Uiso 1 1 calc R A 1
H7B H 1.429 0.4366 0.2565 0.075 Uiso 1 1 calc R A 1
C8 C 1.5396(14) 0.5591(13) 0.3862(12) 0.124(6) Uani 0.81(3) 1 d P B 1
H8A H 1.5261 0.5085 0.4239 0.149 Uiso 0.81(3) 1 calc PR B 1
H8B H 1.6298 0.5739 0.3961 0.149 Uiso 0.81(3) 1 calc PR B 1
C9 C 1.5017(19) 0.6582(13) 0.4211(13) 0.164(10) Uani 0.81(3) 1 d P B 1
H9A H 1.4819 0.6571 0.4813 0.197 Uiso 0.81(3) 1 calc PR B 1
H9B H 1.5727 0.7195 0.4411 0.197 Uiso 0.81(3) 1 calc PR B 1
C8A C 1.555(6) 0.583(5) 0.338(5) 0.097(19) Uiso 0.19(3) 1 d P B 2
H8A1 H 1.6183 0.5879 0.3071 0.117 Uiso 0.19(3) 1 calc PR B 2
H8A2 H 1.5917 0.5569 0.3982 0.117 Uiso 0.19(3) 1 calc PR B 2
C9A C 1.533(3) 0.691(3) 0.373(3) 0.045(10) Uiso 0.19(3) 1 d P B 2
H9A1 H 1.5625 0.7393 0.3393 0.054 Uiso 0.19(3) 1 calc PR B 2
H9A2 H 1.5774 0.7208 0.4472 0.054 Uiso 0.19(3) 1 calc PR B 2
C10 C 1.3914(6) 0.6702(5) 0.3414(5) 0.0689(18) Uani 1 1 d . . .
H10A H 1.4147 0.7277 0.3138 0.083 Uiso 1 1 calc R B 1
H10B H 1.3253 0.6864 0.3672 0.083 Uiso 1 1 calc R B 1
C11 C 0.9978(4) 0.6087(3) 0.2601(3) 0.0273(9) Uani 1 1 d . . .
C12 C 1.0644(4) 0.5797(4) 0.3498(3) 0.0347(10) Uani 1 1 d . . .
H12 H 1.1291 0.5424 0.3495 0.042 Uiso 1 1 calc R . .
C13 C 1.0378(5) 0.6043(4) 0.4381(4) 0.0420(12) Uani 1 1 d . . .
H13 H 1.0832 0.5828 0.4952 0.05 Uiso 1 1 calc R . .
C14 C 0.9447(5) 0.6601(4) 0.4409(4) 0.0433(12) Uani 1 1 d . . .
C15 C 0.8770(5) 0.6914(4) 0.3572(4) 0.0462(12) Uani 1 1 d . . .
H15 H 0.8133 0.7292 0.3597 0.055 Uiso 1 1 calc R . .
C16 C 0.9028(5) 0.6671(4) 0.2691(4) 0.0379(11) Uani 1 1 d . . .
H16 H 0.8562 0.6899 0.2133 0.045 Uiso 1 1 calc R . .
C17 C 0.7598(6) 0.3859(4) 0.2285(5) 0.0536(14) Uani 1 1 d . . .
H17A H 0.6986 0.4206 0.1882 0.064 Uiso 1 1 calc R . .
H17B H 0.8127 0.4376 0.2949 0.064 Uiso 1 1 calc R . .
C18 C 0.6912(7) 0.2886(5) 0.2425(6) 0.084(2) Uani 1 1 d . . .
H18A H 0.7339 0.2828 0.3116 0.101 Uiso 1 1 calc R . .
H18B H 0.6027 0.2926 0.2315 0.101 Uiso 1 1 calc R . .
C19 C 0.6954(8) 0.1954(6) 0.1646(6) 0.085(2) Uani 1 1 d . . .
H19A H 0.6974 0.1317 0.1892 0.101 Uiso 1 1 calc R . .
H19B H 0.621 0.1792 0.1003 0.101 Uiso 1 1 calc R . .
C20 C 0.8152(5) 0.2297(4) 0.1504(5) 0.0517(14) Uani 1 1 d . . .
H20A H 0.8861 0.2076 0.1963 0.062 Uiso 1 1 calc R . .
H20B H 0.8052 0.1976 0.0797 0.062 Uiso 1 1 calc R . .
C21 C 0.6900(4) 0.3139(4) -0.0784(3) 0.0287(9) Uani 1 1 d . . .
C22 C 0.5959(4) 0.3631(4) -0.0536(4) 0.0392(11) Uani 1 1 d . . .
H22 H 0.6184 0.437 -0.0203 0.047 Uiso 1 1 calc R . .
C23 C 0.4720(4) 0.3069(4) -0.0764(4) 0.0435(12) Uani 1 1 d . . .
H23 H 0.4137 0.3431 -0.0585 0.052 Uiso 1 1 calc R . .
C24 C 0.4359(4) 0.1981(4) -0.1254(4) 0.0375(11) Uani 1 1 d . . .
C25 C 0.5206(5) 0.1449(4) -0.1528(4) 0.0475(13) Uani 1 1 d . . .
H25 H 0.4956 0.0711 -0.1868 0.057 Uiso 1 1 calc R . .
C26 C 0.6448(4) 0.2021(4) -0.1293(4) 0.0437(12) Uani 1 1 d . . .
H26 H 0.7011 0.1644 -0.1484 0.052 Uiso 1 1 calc R . .
C27 C 0.9029(6) 0.1057(4) -0.2532(4) 0.0562(15) Uani 1 1 d . . .
H27A H 0.9449 0.1465 -0.2863 0.067 Uiso 1 1 calc R . .
H27B H 0.8104 0.0972 -0.2865 0.067 Uiso 1 1 calc R . .
C28 C 0.9368(6) -0.0016(4) -0.2604(5) 0.0591(16) Uani 1 1 d . . .
H28A H 1.0045 -0.0055 -0.2869 0.071 Uiso 1 1 calc R . .
H28B H 0.8621 -0.0588 -0.3064 0.071 Uiso 1 1 calc R . .
C29 C 0.9818(5) -0.0134(4) -0.1539(4) 0.0456(12) Uani 1 1 d . . .
H29A H 1.0746 -0.0059 -0.1255 0.055 Uiso 1 1 calc R . .
H29B H 0.9403 -0.0832 -0.1536 0.055 Uiso 1 1 calc R . .
C30 C 0.9436(5) 0.0763(4) -0.0942(4) 0.0428(12) Uani 1 1 d . . .
H30A H 0.8576 0.0528 -0.0967 0.051 Uiso 1 1 calc R . .
H30B H 1.0036 0.1017 -0.0225 0.051 Uiso 1 1 calc R . .
C31 C 0.2422(7) 0.8643(7) 0.5148(6) 0.089(2) Uani 1 1 d . . .
H31A H 0.2882 0.8302 0.5655 0.107 Uiso 1 1 calc R . .
H31B H 0.175 0.8087 0.4577 0.107 Uiso 1 1 calc R . .
O4 O 0.3264(4) 0.9137(4) 0.4794(4) 0.0800(13) Uani 1 1 d . . .
C34 C 0.3623(8) 1.0243(5) 0.5317(5) 0.077(2) Uani 1 1 d . . .
H34A H 0.3796 1.066 0.488 0.093 Uiso 1 1 calc R . .
H34B H 0.4396 1.0395 0.5938 0.093 Uiso 1 1 calc R . .
C33 C 0.2523(10) 1.0530(8) 0.5589(7) 0.114(3) Uani 1 1 d . . .
H33A H 0.195 1.0801 0.5072 0.137 Uiso 1 1 calc R . .
H33B H 0.2823 1.1061 0.6261 0.137 Uiso 1 1 calc R . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 -4 0.085
-6 -4 1 0.227
1 -8 6 0.11
4 1 0 0.176
1 -6 -4 0.071
-1 10 6 0.081
-2 -1 2 0.192
2 1 -3 0.226
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
O1 Mg1 N3 108.02(16) . 2_765
O1 Mg1 N1 117.19(16) . .
N3 Mg1 N1 122.12(15) 2_765 .
O1 Mg1 N2 117.16(15) . .
N3 Mg1 N2 93.81(15) 2_765 .
N1 Mg1 N2 95.83(15) . .
O1 Mg1 C1 89.04(14) . .
N3 Mg1 C1 138.45(14) 2_765 .
N1 Mg1 C1 28.18(13) . .
N2 Mg1 C1 112.02(14) . .
O1 Mg1 Mg2 135.52(13) . .
N3 Mg1 Mg2 114.04(12) 2_765 .
N1 Mg1 Mg2 48.14(10) . .
N2 Mg1 Mg2 47.79(11) . .
C1 Mg1 Mg2 69.01(10) . .
O1 Mg1 Mg3 126.24(12) . 2_765
N3 Mg1 Mg3 47.71(11) 2_765 2_765
N1 Mg1 Mg3 115.39(12) . 2_765
N2 Mg1 Mg3 46.17(10) . 2_765
C1 Mg1 Mg3 143.09(10) . 2_765
Mg2 Mg1 Mg3 76.90(7) . 2_765
O1 Mg1 Mg2 134.36(12) . 2_765
N3 Mg1 Mg2 31.15(10) 2_765 2_765
N1 Mg1 Mg2 91.48(12) . 2_765
N2 Mg1 Mg2 92.11(11) . 2_765
C1 Mg1 Mg2 112.71(11) . 2_765
Mg2 Mg1 Mg2 90.12(7) . 2_765
Mg3 Mg1 Mg2 52.45(5) 2_765 2_765
O1 Mg1 Mg3 141.63(12) . .
N3 Mg1 Mg3 91.01(12) 2_765 .
N1 Mg1 Mg3 31.57(10) . .
N2 Mg1 Mg3 93.61(11) . .
C1 Mg1 Mg3 56.76(10) . .
Mg2 Mg1 Mg3 52.44(6) . .
Mg3 Mg1 Mg3 91.32(7) 2_765 .
Mg2 Mg1 Mg3 60.04(6) 2_765 .
O2 Mg2 N3 108.35(15) . .
O2 Mg2 N2 117.08(15) . .
N3 Mg2 N2 122.71(16) . .
O2 Mg2 N1 116.55(15) . .
N3 Mg2 N1 93.07(15) . .
N2 Mg2 N1 96.00(15) . .
O2 Mg2 C11 88.47(14) . .
N3 Mg2 C11 138.55(15) . .
N2 Mg2 C11 28.73(12) . .
N1 Mg2 C11 113.31(14) . .
O2 Mg2 Mg1 134.97(12) . .
N3 Mg2 Mg1 113.90(12) . .
N2 Mg2 Mg1 48.20(10) . .
N1 Mg2 Mg1 47.91(11) . .
C11 Mg2 Mg1 70.10(10) . .
O2 Mg2 Mg3 125.91(12) . .
N3 Mg2 Mg3 47.39(11) . .
N2 Mg2 Mg3 115.60(11) . .
N1 Mg2 Mg3 45.76(10) . .
C11 Mg2 Mg3 143.99(10) . .
Mg1 Mg2 Mg3 76.82(7) . .
O2 Mg2 Mg1 135.14(12) . 2_765
N3 Mg2 Mg1 31.27(10) . 2_765
N2 Mg2 Mg1 91.96(12) . 2_765
N1 Mg2 Mg1 91.32(11) . 2_765
C11 Mg2 Mg1 113.11(11) . 2_765
Mg1 Mg2 Mg1 89.88(7) . 2_765
Mg3 Mg2 Mg1 52.02(5) . 2_765
O2 Mg2 Mg3 142.29(11) . 2_765
N3 Mg2 Mg3 91.34(12) . 2_765
N2 Mg2 Mg3 31.83(10) . 2_765
N1 Mg2 Mg3 93.32(11) . 2_765
C11 Mg2 Mg3 57.31(10) . 2_765
Mg1 Mg2 Mg3 52.19(5) . 2_765
Mg3 Mg2 Mg3 91.20(6) . 2_765
Mg1 Mg2 Mg3 60.26(6) 2_765 2_765
O3 Mg3 N1 112.72(15) . .
O3 Mg3 N2 115.01(15) . 2_765
N1 Mg3 N2 123.57(15) . 2_765
O3 Mg3 N3 115.43(15) . .
N1 Mg3 N3 92.26(15) . .
N2 Mg3 N3 93.14(15) 2_765 .
O3 Mg3 Mg1 130.36(12) . 2_765
N1 Mg3 Mg1 113.35(12) . 2_765
N2 Mg3 Mg1 47.31(11) 2_765 2_765
N3 Mg3 Mg1 45.89(11) . 2_765
O3 Mg3 Mg2 128.25(11) . .
N1 Mg3 Mg2 46.95(10) . .
N2 Mg3 Mg2 113.69(12) 2_765 .
N3 Mg3 Mg2 45.39(10) . .
Mg1 Mg3 Mg2 75.54(6) 2_765 .
O3 Mg3 Mg2 142.95(11) . 2_765
N1 Mg3 Mg2 91.72(12) . 2_765
N2 Mg3 Mg2 32.27(10) 2_765 2_765
N3 Mg3 Mg2 89.67(11) . 2_765
Mg1 Mg3 Mg2 50.91(5) 2_765 2_765
Mg2 Mg3 Mg2 88.80(6) . 2_765
O3 Mg3 Mg1 140.92(11) . .
N1 Mg3 Mg1 32.14(10) . .
N2 Mg3 Mg1 91.85(11) 2_765 .
N3 Mg3 Mg1 89.19(11) . .
Mg1 Mg3 Mg1 88.68(7) 2_765 .
Mg2 Mg3 Mg1 50.74(5) . .
Mg2 Mg3 Mg1 59.70(6) 2_765 .
C1 N1 Mg3 125.9(3) . .
C1 N1 Mg1 105.9(3) . .
Mg3 N1 Mg1 116.29(17) . .
C1 N1 Mg2 130.9(3) . .
Mg3 N1 Mg2 87.30(15) . .
Mg1 N1 Mg2 83.95(14) . .
C11 N2 Mg3 126.4(3) . 2_765
C11 N2 Mg2 104.5(3) . .
Mg3 N2 Mg2 115.89(17) 2_765 .
C11 N2 Mg1 133.0(3) . .
Mg3 N2 Mg1 86.52(14) 2_765 .
Mg2 N2 Mg1 84.01(14) . .
C21 N3 Mg2 115.0(3) . .
C21 N3 Mg1 114.0(3) . 2_765
Mg2 N3 Mg1 117.58(18) . 2_765
C21 N3 Mg3 133.0(3) . .
Mg2 N3 Mg3 87.22(15) . .
Mg1 N3 Mg3 86.40(14) 2_765 .
C7 O1 C10 107.4(4) . .
C7 O1 Mg1 129.9(3) . .
C10 O1 Mg1 120.8(3) . .
C20 O2 C17 108.7(3) . .
C20 O2 Mg2 119.9(3) . .
C17 O2 Mg2 128.4(3) . .
C27 O3 C30 106.2(3) . .
C27 O3 Mg3 126.9(3) . .
C30 O3 Mg3 125.7(3) . .
C31 C32 C33 106.6(8) . .
N1 C1 C2 123.4(4) . .
N1 C1 C6 122.6(4) . .
C2 C1 C6 114.0(4) . .
N1 C1 Mg1 45.95(19) . .
C2 C1 Mg1 102.0(3) . .
C6 C1 Mg1 123.3(3) . .
C3 C2 C1 123.2(4) . .
C2 C3 C4 120.2(4) . .
C3 C4 C5 119.6(4) . .
C3 C4 Cl1 120.3(4) . .
C5 C4 Cl1 120.0(4) . .
C6 C5 C4 119.8(4) . .
C5 C6 C1 123.0(4) . .
C8A C7 O1 108(3) . .
C8A C7 C8 36(3) . .
O1 C7 C8 104.5(7) . .
C9 C8 C7 105.4(8) . .
C10 C9 C8 110.7(9) . .
C7 C8A C9A 114(5) . .
C8A C9A C10 103(3) . .
C9 C10 O1 104.4(7) . .
C9 C10 C9A 41.2(12) . .
O1 C10 C9A 102.8(13) . .
N2 C11 C12 122.8(4) . .
N2 C11 C16 123.1(4) . .
C12 C11 C16 114.1(4) . .
N2 C11 Mg2 46.73(19) . .
C12 C11 Mg2 105.5(3) . .
C16 C11 Mg2 118.7(3) . .
C13 C12 C11 123.0(4) . .
C14 C13 C12 119.6(5) . .
C13 C14 C15 120.6(4) . .
C13 C14 Cl2 119.6(4) . .
C15 C14 Cl2 119.8(4) . .
C14 C15 C16 120.2(5) . .
C15 C16 C11 122.6(5) . .
O2 C17 C18 105.8(5) . .
C19 C18 C17 105.7(5) . .
C20 C19 C18 104.6(5) . .
O2 C20 C19 106.4(5) . .
N3 C21 C26 123.2(4) . .
N3 C21 C22 123.6(4) . .
C26 C21 C22 113.2(4) . .
C23 C22 C21 123.5(4) . .
C24 C23 C22 119.7(4) . .
C25 C24 C23 120.4(4) . .
C25 C24 Cl3 119.4(4) . .
C23 C24 Cl3 120.2(4) . .
C24 C25 C26 119.4(4) . .
C25 C26 C21 123.9(4) . .
O3 C27 C28 105.9(4) . .
C27 C28 C29 106.7(4) . .
C28 C29 C30 104.2(4) . .
O3 C30 C29 104.5(4) . .
O4 C31 C32 109.9(8) . .
C31 O4 C34 108.1(6) . .
O4 C34 C33 107.1(6) . .
C34 C33 C32 100.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.010(4) .
Mg1 N3 2.038(4) 2_765
Mg1 N1 2.077(4) .
Mg1 N2 2.086(4) .
Mg1 C1 2.780(4) .
Mg1 Mg2 2.783(3) .
Mg1 Mg3 2.833(2) 2_765
Mg1 Mg2 3.481(3) 2_765
Mg1 Mg3 3.500(3) .
Mg2 O2 2.023(3) .
Mg2 N3 2.031(4) .
Mg2 N2 2.073(4) .
Mg2 N1 2.085(4) .
Mg2 C11 2.756(4) .
Mg2 Mg3 2.850(2) .
Mg2 Mg1 3.481(3) 2_765
Mg2 Mg3 3.493(3) 2_765
Mg3 O3 2.035(3) .
Mg3 N1 2.044(4) .
Mg3 N2 2.048(4) 2_765
Mg3 N3 2.100(4) .
Mg3 Mg1 2.833(2) 2_765
Mg3 Mg2 3.493(3) 2_765
Cl1 C4 1.741(5) .
Cl2 C14 1.762(5) .
Cl3 C24 1.759(4) .
N1 C1 1.365(5) .
N2 C11 1.369(5) .
N2 Mg3 2.048(4) 2_765
N3 C21 1.371(5) .
N3 Mg1 2.038(4) 2_765
O1 C7 1.458(6) .
O1 C10 1.464(6) .
O2 C20 1.449(6) .
O2 C17 1.457(6) .
O3 C27 1.439(6) .
O3 C30 1.442(5) .
C32 C31 1.408(13) .
C32 C33 1.546(14) .
C1 C2 1.414(6) .
C1 C6 1.426(6) .
C2 C3 1.371(6) .
C3 C4 1.381(6) .
C4 C5 1.382(7) .
C5 C6 1.377(6) .
C7 C8A 1.24(6) .
C7 C8 1.477(14) .
C8 C9 1.449(18) .
C9 C10 1.430(13) .
C8A C9A 1.46(6) .
C9A C10 1.48(3) .
C11 C12 1.413(6) .
C11 C16 1.419(6) .
C12 C13 1.385(6) .
C13 C14 1.361(7) .
C14 C15 1.366(7) .
C15 C16 1.376(6) .
C17 C18 1.488(8) .
C18 C19 1.474(9) .
C19 C20 1.471(8) .
C21 C26 1.410(6) .
C21 C22 1.416(6) .
C22 C23 1.389(7) .
C23 C24 1.369(7) .
C24 C25 1.365(7) .
C25 C26 1.394(7) .
C27 C28 1.485(8) .
C28 C29 1.489(8) .
C29 C30 1.492(7) .
C31 O4 1.381(8) .
O4 C34 1.399(8) .
C34 C33 1.496(11) .
