#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:08:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049475.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_7049475
loop_
_publ_author_name
'Chlupatý, Tomáš'
'Bílek, Michal'
'Merna, Jan'
'Brus, Jiří'
'R°uŽičková, Zdeňka'
'Strassner, Thomas'
'R°uŽička, Aleš'
_publ_section_title
;
 The addition of Grignard reagents to carbodiimides. The synthesis,
 structure and potential utilization of magnesium amidinates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5335
_journal_page_last               5342
_journal_paper_doi               10.1039/c9dt00880b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C41 H51 Cl2 Mg2 N4 O3, C6 H14'
_chemical_formula_sum            'C47 H65 Cl2 Mg2 N4 O3'
_chemical_formula_weight         853.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-21 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.661(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2300(14)
_cell_length_b                   16.8731(8)
_cell_length_c                   22.9250(14)
_cell_measurement_reflns_used    36542
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4535.3(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36494
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.414
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10249
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+7.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6913
_reflns_number_total             10249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00880b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7049472--7049477.cif.'
_cod_original_cell_volume        4535.2(6)
_cod_database_code               7049475
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl1 Cl 0.09976(6) 0.10510(4) 0.09632(4) 0.02417(16) Uani 1 1 d . .
Cl2 Cl 0.37658(6) 0.10124(5) 0.26581(4) 0.02794(18) Uani 1 1 d . .
Mg2 Mg 0.29138(8) 0.08832(6) 0.13293(5) 0.0182(2) Uani 1 1 d . .
Mg1 Mg 0.21799(8) 0.19435(6) 0.20732(5) 0.0178(2) Uani 1 1 d . .
O3 O 0.27462(16) 0.22805(11) 0.13923(10) 0.0194(4) Uani 1 1 d . .
O1 O 0.15065(17) 0.14483(13) 0.25550(11) 0.0254(5) Uani 1 1 d . .
O2 O 0.28183(17) -0.03476(12) 0.13229(11) 0.0238(5) Uani 1 1 d . .
N2 N 0.30402(19) 0.29051(14) 0.28510(13) 0.0190(5) Uani 1 1 d . .
C25 C 0.5574(2) 0.11052(17) 0.19306(16) 0.0202(6) Uani 1 1 d . .
N1 N 0.12815(19) 0.30383(14) 0.17728(13) 0.0191(5) Uani 1 1 d . .
N4 N 0.43868(19) 0.10126(15) 0.14029(13) 0.0202(5) Uani 1 1 d . .
C1 C 0.2136(2) 0.33790(17) 0.24285(16) 0.0186(6) Uani 1 1 d . .
C9 C 0.4088(2) 0.31306(17) 0.35417(15) 0.0191(6) Uani 1 1 d . .
C17 C 0.3747(2) 0.10598(17) 0.06519(16) 0.0208(6) Uani 1 1 d . .
C11 C 0.5667(3) 0.40321(18) 0.43638(17) 0.0257(7) Uani 1 1 d . .
H11 H 0.5995 0.4526 0.4436 0.031 Uiso 1 1 d R U
C2 C 0.0224(2) 0.33841(17) 0.12038(15) 0.0186(6) Uani 1 1 d . .
C19 C 0.1775(3) 0.16864(18) -0.09238(17) 0.0266(7) Uani 1 1 d . .
H19 H 0.2422 0.1996 -0.0705 0.032 Uiso 1 1 d R U
C10 C 0.4608(2) 0.38666(17) 0.36716(16) 0.0224(6) Uani 1 1 d . .
H10 H 0.4243 0.4247 0.3290 0.027 Uiso 1 1 d R U
C14 C 0.4708(2) 0.25675(18) 0.41161(16) 0.0230(6) Uani 1 1 d . .
H14 H 0.4412 0.2060 0.4035 0.028 Uiso 1 1 d R U
C6 C -0.1795(2) 0.31571(19) 0.01779(17) 0.0247(7) Uani 1 1 d . .
H6 H -0.2394 0.2799 -0.0114 0.030 Uiso 1 1 d R U
N3 N 0.2633(2) 0.10265(15) 0.03012(13) 0.0200(5) Uani 1 1 d . .
C18 C 0.1755(2) 0.11315(17) -0.04806(16) 0.0215(6) Uani 1 1 d . .
C5 C -0.2013(2) 0.39623(19) 0.00388(16) 0.0250(7) Uani 1 1 d . .
C20 C 0.0837(3) 0.17836(19) -0.16873(17) 0.0291(7) Uani 1 1 d . .
H20 H 0.0881 0.2149 -0.1971 0.035 Uiso 1 1 d R U
C3 C 0.0020(3) 0.41910(18) 0.10168(17) 0.0248(7) Uani 1 1 d . .
H3 H 0.0626 0.4547 0.1273 0.030 Uiso 1 1 d R U
C23 C 0.0743(3) 0.07085(19) -0.08299(17) 0.0248(7) Uani 1 1 d . .
H23 H 0.0691 0.0344 -0.0549 0.030 Uiso 1 1 d R U
C4 C -0.1078(3) 0.44668(19) 0.04531(17) 0.0267(7) Uani 1 1 d . .
H4 H -0.1191 0.5007 0.0349 0.032 Uiso 1 1 d R U
C44 C 0.3788(3) 0.27439(18) 0.17853(18) 0.0248(7) Uani 1 1 d . .
H44A H 0.4228 0.2584 0.1634 0.030 Uiso 1 1 d R U
H44B H 0.4255 0.2682 0.2330 0.030 Uiso 1 1 d R U
C13 C 0.5759(3) 0.27454(19) 0.48065(17) 0.0250(7) Uani 1 1 d . .
H13 H 0.6142 0.2359 0.5182 0.030 Uiso 1 1 d R U
C12 C 0.6249(2) 0.34864(19) 0.49488(16) 0.0238(7) Uani 1 1 d . .
C28 C 0.7952(2) 0.13401(19) 0.31282(18) 0.0261(7) Uani 1 1 d . .
C30 C 0.6161(3) 0.07210(19) 0.26258(17) 0.0251(7) Uani 1 1 d . .
H30 H 0.5766 0.0378 0.2703 0.030 Uiso 1 1 d R U
C33 C 0.0302(3) 0.1304(2) 0.21482(18) 0.0280(7) Uani 1 1 d . .
H33A H -0.0030 0.1011 0.1686 0.034 Uiso 1 1 d R U
H33B H -0.0106 0.1801 0.2018 0.034 Uiso 1 1 d R U
C29 C 0.7319(3) 0.0833(2) 0.32073(18) 0.0282(7) Uani 1 1 d . .
H29 H 0.7679 0.0564 0.3662 0.034 Uiso 1 1 d R U
C27 C 0.7384(3) 0.1717(2) 0.24396(19) 0.0317(8) Uani 1 1 d . .
H27 H 0.7790 0.2054 0.2367 0.038 Uiso 1 1 d R U
C37 C 0.1833(3) -0.08163(18) 0.07296(17) 0.0270(7) Uani 1 1 d . .
H37A H 0.1812 -0.0880 0.0300 0.032 Uiso 1 1 d R U
H37B H 0.1132 -0.0563 0.0557 0.032 Uiso 1 1 d R U
C39 C 0.3263(3) -0.16998(19) 0.1644(2) 0.0325(8) Uani 1 1 d . .
H39A H 0.3500 -0.2058 0.2052 0.039 Uiso 1 1 d R U
H39B H 0.3550 -0.1892 0.1395 0.039 Uiso 1 1 d R U
C15 C 0.7372(3) 0.3698(2) 0.57084(18) 0.0359(8) Uani 1 1 d . .
H15A H 0.7242 0.3862 0.6049 0.043 Uiso 1 1 d R U
H15B H 0.7720 0.4123 0.5643 0.043 Uiso 1 1 d R U
H15C H 0.7867 0.3245 0.5915 0.043 Uiso 1 1 d R U
C32 C 0.4221(3) 0.1045(2) 0.02401(17) 0.0276(7) Uani 1 1 d . .
H32A H 0.4336 0.1578 0.0155 0.033 Uiso 1 1 d R U
H32B H 0.3696 0.0779 -0.0237 0.033 Uiso 1 1 d R U
H32C H 0.4936 0.0768 0.0544 0.033 Uiso 1 1 d R U
C7 C -0.0706(2) 0.28743(18) 0.07426(16) 0.0234(6) Uani 1 1 d . .
H7 H -0.0590 0.2330 0.0816 0.028 Uiso 1 1 d R U
C24 C -0.1160(3) 0.1463(2) -0.28639(18) 0.0382(9) Uani 1 1 d . .
H24A H -0.1215 0.2009 -0.3002 0.046 Uiso 1 1 d R U
H24B H -0.1847 0.1309 -0.2958 0.046 Uiso 1 1 d R U
H24C H -0.1057 0.1138 -0.3160 0.046 Uiso 1 1 d R U
C21 C -0.0158(3) 0.13577(19) -0.20347(17) 0.0274(7) Uani 1 1 d . .
C41 C 0.1882(3) 0.26712(18) 0.06611(16) 0.0261(7) Uani 1 1 d . .
H41A H 0.1137 0.2641 0.0529 0.031 Uiso 1 1 d R U
H41B H 0.1839 0.2418 0.0264 0.031 Uiso 1 1 d R U
C16 C 0.2054(3) 0.41688(17) 0.26975(17) 0.0234(6) Uani 1 1 d . .
H16A H 0.2555 0.4172 0.3241 0.028 Uiso 1 1 d R U
H16B H 0.1284 0.4254 0.2499 0.028 Uiso 1 1 d R U
H16C H 0.2271 0.4583 0.2525 0.028 Uiso 1 1 d R U
C43 C 0.3380(3) 0.35901(19) 0.1553(2) 0.0330(8) Uani 1 1 d . .
H43A H 0.3921 0.3903 0.1560 0.040 Uiso 1 1 d R U
H43B H 0.3276 0.3834 0.1888 0.040 Uiso 1 1 d R U
C26 C 0.6222(3) 0.16071(19) 0.18488(18) 0.0293(7) Uani 1 1 d . .
H26 H 0.5871 0.1873 0.1393 0.035 Uiso 1 1 d R U
C40 C 0.3664(3) -0.08654(19) 0.19329(18) 0.0315(7) Uani 1 1 d . .
H40A H 0.3727 -0.0774 0.2376 0.038 Uiso 1 1 d R U
H40B H 0.4403 -0.0774 0.2069 0.038 Uiso 1 1 d R U
C38 C 0.1977(3) -0.16074(19) 0.10874(19) 0.0321(7) Uani 1 1 d . .
H38A H 0.1619 -0.2028 0.0713 0.038 Uiso 1 1 d R U
H38B H 0.1661 -0.1601 0.1345 0.038 Uiso 1 1 d R U
C22 C -0.0187(3) 0.0821(2) -0.15877(17) 0.0276(7) Uani 1 1 d . .
H22 H -0.0847 0.0530 -0.1803 0.033 Uiso 1 1 d R U
C31 C 0.9203(3) 0.1488(2) 0.3782(2) 0.0364(8) Uani 1 1 d . .
H31A H 0.9649 0.1065 0.3809 0.044 Uiso 1 1 d R U
H31B H 0.9325 0.1512 0.4248 0.044 Uiso 1 1 d R U
H31C H 0.9426 0.1981 0.3703 0.044 Uiso 1 1 d R U
C8 C -0.3217(3) 0.4264(2) -0.05364(19) 0.0344(8) Uani 1 1 d . .
H8A H -0.3635 0.3922 -0.0971 0.041 Uiso 1 1 d R U
H8B H -0.3203 0.4791 -0.0688 0.041 Uiso 1 1 d R U
H8C H -0.3581 0.4272 -0.0315 0.041 Uiso 1 1 d R U
C35 C 0.1371(3) 0.0949(3) 0.3446(2) 0.0467(10) Uani 1 1 d . .
H35A H 0.1358 0.1412 0.3691 0.056 Uiso 1 1 d R U
H35B H 0.1590 0.0490 0.3768 0.056 Uiso 1 1 d R U
C34 C 0.0235(3) 0.0828(2) 0.2677(2) 0.0400(9) Uani 1 1 d . .
H34A H -0.0380 0.1017 0.2664 0.048 Uiso 1 1 d R U
H34B H 0.0112 0.0271 0.2541 0.048 Uiso 1 1 d R U
C42 C 0.2256(3) 0.3520(2) 0.0751(2) 0.0508(11) Uani 1 1 d . .
H42A H 0.1694 0.3873 0.0683 0.061 Uiso 1 1 d R U
H42B H 0.2349 0.3657 0.0382 0.061 Uiso 1 1 d R U
C36 C 0.2156(3) 0.1076(3) 0.3277(2) 0.0574(13) Uani 1 1 d . .
H36A H 0.2798 0.1405 0.3662 0.069 Uiso 1 1 d R U
H36B H 0.2445 0.0570 0.3264 0.069 Uiso 1 1 d R U
C47 C 0.4809(4) 0.4613(2) 0.0032(2) 0.0452(9) Uani 1 1 d . .
H47A H 0.4849 0.4233 -0.0268 0.054 Uiso 1 1 d R U
H47B H 0.4014 0.4659 -0.0193 0.054 Uiso 1 1 d R U
C46 C 0.5441(5) 0.4281(3) 0.0803(3) 0.0727(15) Uani 1 1 d . .
H46A H 0.6227 0.4201 0.1017 0.087 Uiso 1 1 d R U
H46B H 0.5442 0.4673 0.1113 0.087 Uiso 1 1 d R U
C45 C 0.5028(7) 0.3534(3) 0.0863(4) 0.117(3) Uani 1 1 d . U
H45A H 0.4285 0.3620 0.0713 0.140 Uiso 1 1 d R U
H45B H 0.5535 0.3344 0.1375 0.140 Uiso 1 1 d R U
H45C H 0.4976 0.3149 0.0534 0.140 Uiso 1 1 d R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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 0 1 0.062
-1 0 -1 0.106
1 0 -1 0.164
-1 0 1 0.144
0 -1 -1 0.110
0 1 0 0.118
0 -1 0 0.160
0 1 1 0.115
1 0 0 0.111
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
Mg1 Cl1 Mg2 78.19(4) .
Mg1 Cl2 Mg2 79.67(4) .
O2 Mg2 N3 98.17(10) .
O2 Mg2 N4 99.59(10) .
N3 Mg2 N4 62.41(9) .
O2 Mg2 O3 167.64(9) .
N3 Mg2 O3 90.07(9) .
N4 Mg2 O3 92.38(9) .
O2 Mg2 Cl2 94.41(7) .
N3 Mg2 Cl2 160.82(8) .
N4 Mg2 Cl2 101.30(7) .
O3 Mg2 Cl2 80.12(6) .
O2 Mg2 Cl1 92.84(7) .
N3 Mg2 Cl1 104.53(7) .
N4 Mg2 Cl1 163.00(8) .
O3 Mg2 Cl1 76.10(6) .
Cl2 Mg2 Cl1 89.17(4) .
O2 Mg2 C17 99.82(9) .
N3 Mg2 C17 31.23(9) .
N4 Mg2 C17 31.19(9) .
O3 Mg2 C17 92.01(8) .
Cl2 Mg2 C17 131.93(8) .
Cl1 Mg2 C17 135.06(8) .
O2 Mg2 Mg1 121.78(7) .
N3 Mg2 Mg1 130.60(8) .
N4 Mg2 Mg1 128.08(8) .
O3 Mg2 Mg1 46.59(5) .
Cl2 Mg2 Mg1 50.16(3) .
Cl1 Mg2 Mg1 50.79(3) .
C17 Mg2 Mg1 138.39(7) .
O1 Mg1 N2 96.23(10) .
O1 Mg1 N1 94.95(10) .
N2 Mg1 N1 62.38(9) .
O1 Mg1 O3 168.97(9) .
N2 Mg1 O3 94.79(9) .
N1 Mg1 O3 90.45(9) .
O1 Mg1 Cl2 95.68(7) .
N2 Mg1 Cl2 99.54(7) .
N1 Mg1 Cl2 159.96(8) .
O3 Mg1 Cl2 82.13(6) .
O1 Mg1 Cl1 91.12(7) .
N2 Mg1 Cl1 167.80(8) .
N1 Mg1 Cl1 107.38(7) .
O3 Mg1 Cl1 78.08(6) .
Cl2 Mg1 Cl1 89.36(4) .
O1 Mg1 C1 95.04(9) .
N2 Mg1 C1 31.15(9) .
N1 Mg1 C1 31.30(9) .
O3 Mg1 C1 94.56(8) .
Cl2 Mg1 C1 130.46(7) .
Cl1 Mg1 C1 138.56(7) .
O1 Mg1 Mg2 121.54(7) .
N2 Mg1 Mg2 130.41(8) .
N1 Mg1 Mg2 134.21(8) .
O3 Mg1 Mg2 49.32(5) .
Cl2 Mg1 Mg2 50.17(3) .
Cl1 Mg1 Mg2 51.02(3) .
C1 Mg1 Mg2 143.35(7) .
C44 O3 C41 107.1(2) .
C44 O3 Mg1 116.65(17) .
C41 O3 Mg1 115.90(17) .
C44 O3 Mg2 116.89(16) .
C41 O3 Mg2 115.26(16) .
Mg1 O3 Mg2 84.09(7) .
C36 O1 C33 109.2(2) .
C36 O1 Mg1 125.26(19) .
C33 O1 Mg1 124.70(18) .
C40 O2 C37 109.1(2) .
C40 O2 Mg2 125.65(18) .
C37 O2 Mg2 125.03(17) .
C1 N2 C9 124.1(2) .
C1 N2 Mg1 92.89(17) .
C9 N2 Mg1 142.96(19) .
C30 C25 C26 116.2(3) .
C30 C25 N4 117.9(3) .
C26 C25 N4 125.6(3) .
C1 N1 C2 125.8(2) .
C1 N1 Mg1 92.63(17) .
C2 N1 Mg1 141.42(19) .
C17 N4 C25 125.8(2) .
C17 N4 Mg2 92.18(17) .
C25 N4 Mg2 141.77(19) .
N2 C1 N1 111.9(2) .
N2 C1 C16 123.4(3) .
N1 C1 C16 124.4(3) .
N2 C1 Mg1 55.96(15) .
N1 C1 Mg1 56.07(14) .
C16 C1 Mg1 171.5(2) .
C14 C9 C10 117.0(3) .
C14 C9 N2 118.5(3) .
C10 C9 N2 124.2(3) .
N4 C17 N3 112.1(2) .
N4 C17 C32 123.9(3) .
N3 C17 C32 123.6(3) .
N4 C17 Mg2 56.63(14) .
N3 C17 Mg2 55.45(14) .
C32 C17 Mg2 172.3(2) .
C12 C11 C10 122.1(3) .
C12 C11 H11 119.0 .
C10 C11 H11 118.9 .
C7 C2 N1 117.2(3) .
C7 C2 C3 116.6(3) .
N1 C2 C3 126.1(3) .
C20 C19 C18 120.8(3) .
C20 C19 H19 119.7 .
C18 C19 H19 119.5 .
C11 C10 C9 120.5(3) .
C11 C10 H10 119.8 .
C9 C10 H10 119.7 .
C13 C14 C9 121.6(3) .
C13 C14 H14 119.2 .
C9 C14 H14 119.3 .
C7 C6 C5 121.4(3) .
C7 C6 H6 119.3 .
C5 C6 H6 119.3 .
C17 N3 C18 124.8(2) .
C17 N3 Mg2 93.31(17) .
C18 N3 Mg2 141.67(19) .
C19 C18 C23 117.0(3) .
C19 C18 N3 124.7(3) .
C23 C18 N3 118.1(3) .
C6 C5 C4 117.0(3) .
C6 C5 C8 120.7(3) .
C4 C5 C8 122.3(3) .
C21 C20 C19 122.1(3) .
C21 C20 H20 119.0 .
C19 C20 H20 118.9 .
C4 C3 C2 120.7(3) .
C4 C3 H3 119.5 .
C2 C3 H3 119.8 .
C22 C23 C18 121.3(3) .
C22 C23 H23 119.3 .
C18 C23 H23 119.4 .
C3 C4 C5 122.1(3) .
C3 C4 H4 118.9 .
C5 C4 H4 118.9 .
O3 C44 C43 104.4(2) .
O3 C44 H44A 111.0 .
C43 C44 H44A 111.0 .
O3 C44 H44B 110.7 .
C43 C44 H44B 110.7 .
H44A C44 H44B 108.9 .
C12 C13 C14 121.4(3) .
C12 C13 H13 119.3 .
C14 C13 H13 119.3 .
C11 C12 C13 117.2(3) .
C11 C12 C15 120.9(3) .
C13 C12 C15 121.9(3) .
C27 C28 C29 117.0(3) .
C27 C28 C31 122.0(3) .
C29 C28 C31 120.9(3) .
C29 C30 C25 122.0(3) .
C29 C30 H30 118.9 .
C25 C30 H30 119.1 .
O1 C33 C34 106.2(3) .
O1 C33 H33A 110.5 .
C34 C33 H33A 110.6 .
O1 C33 H33B 110.5 .
C34 C33 H33B 110.4 .
H33A C33 H33B 108.7 .
C28 C29 C30 121.6(3) .
C28 C29 H29 119.2 .
C30 C29 H29 119.2 .
C28 C27 C26 122.1(3) .
C28 C27 H27 119.0 .
C26 C27 H27 119.0 .
O2 C37 C38 105.5(2) .
O2 C37 H37A 110.8 .
C38 C37 H37A 110.6 .
O2 C37 H37B 110.5 .
C38 C37 H37B 110.6 .
H37A C37 H37B 108.7 .
C40 C39 C38 102.5(3) .
C40 C39 H39A 111.1 .
C38 C39 H39A 111.2 .
C40 C39 H39B 111.3 .
C38 C39 H39B 111.4 .
H39A C39 H39B 109.2 .
C12 C15 H15A 109.6 .
C12 C15 H15B 109.1 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.6 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C32 H32A 109.5 .
C17 C32 H32B 109.8 .
H32A C32 H32B 109.5 .
C17 C32 H32C 109.2 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C6 C7 C2 121.8(3) .
C6 C7 H7 119.0 .
C2 C7 H7 119.2 .
C21 C24 H24A 109.5 .
C21 C24 H24B 109.4 .
H24A C24 H24B 109.5 .
C21 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C20 C21 C22 117.0(3) .
C20 C21 C24 121.4(3) .
C22 C21 C24 121.6(3) .
O3 C41 C42 106.6(3) .
O3 C41 H41A 110.5 .
C42 C41 H41A 110.9 .
O3 C41 H41B 110.3 .
C42 C41 H41B 109.9 .
H41A C41 H41B 108.6 .
C1 C16 H16A 109.4 .
C1 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C1 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C44 C43 C42 104.2(3) .
C44 C43 H43A 110.7 .
C42 C43 H43A 110.6 .
C44 C43 H43B 111.0 .
C42 C43 H43B 111.4 .
H43A C43 H43B 108.9 .
C27 C26 C25 121.1(3) .
C27 C26 H26 119.4 .
C25 C26 H26 119.5 .
O2 C40 C39 106.2(2) .
O2 C40 H40A 110.5 .
C39 C40 H40A 110.5 .
O2 C40 H40B 110.5 .
C39 C40 H40B 110.6 .
H40A C40 H40B 108.6 .
C37 C38 C39 102.1(3) .
C37 C38 H38A 111.2 .
C39 C38 H38A 111.4 .
C37 C38 H38B 111.4 .
C39 C38 H38B 111.4 .
H38A C38 H38B 109.2 .
C23 C22 C21 121.8(3) .
C23 C22 H22 119.1 .
C21 C22 H22 119.1 .
C28 C31 H31A 109.5 .
C28 C31 H31B 109.7 .
H31A C31 H31B 109.5 .
C28 C31 H31C 109.3 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C5 C8 H8A 109.5 .
C5 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C5 C8 H8C 109.4 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C36 C35 C34 103.3(3) .
C36 C35 H35A 110.5 .
C34 C35 H35A 110.8 .
C36 C35 H35B 111.7 .
C34 C35 H35B 111.4 .
H35A C35 H35B 109.1 .
C35 C34 C33 104.7(3) .
C35 C34 H34A 111.1 .
C33 C34 H34A 111.0 .
C35 C34 H34B 110.5 .
C33 C34 H34B 110.7 .
H34A C34 H34B 108.9 .
C41 C42 C43 105.9(3) .
C41 C42 H42A 110.1 .
C43 C42 H42A 110.1 .
C41 C42 H42B 111.1 .
C43 C42 H42B 111.0 .
H42A C42 H42B 108.7 .
O1 C36 C35 106.8(3) .
O1 C36 H36A 110.7 .
C35 C36 H36A 110.9 .
O1 C36 H36B 110.1 .
C35 C36 H36B 109.7 .
H36A C36 H36B 108.6 .
C47 C47 C46 117.1(5) 3_665
C47 C47 H47A 108.0 3_665
C46 C47 H47A 108.0 .
C47 C47 H47B 108.4 3_665
C46 C47 H47B 107.7 .
H47A C47 H47B 107.3 .
C45 C46 C47 116.7(5) .
C45 C46 H46A 107.4 .
C47 C46 H46A 108.0 .
C45 C46 H46B 108.7 .
C47 C46 H46B 108.2 .
H46A C46 H46B 107.5 .
C46 C45 H45A 108.5 .
C46 C45 H45B 110.2 .
H45A C45 H45B 109.5 .
C46 C45 H45C 109.7 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Mg1 2.4772(12) .
Cl1 Mg2 2.4850(12) .
Cl2 Mg1 2.4424(12) .
Cl2 Mg2 2.4426(12) .
Mg2 O2 2.081(2) .
Mg2 N3 2.123(2) .
Mg2 N4 2.151(2) .
Mg2 O3 2.386(2) .
Mg2 C17 2.573(3) .
Mg2 Mg1 3.1292(14) .
Mg1 O1 2.101(2) .
Mg1 N2 2.132(3) .
Mg1 N1 2.135(3) .
Mg1 O3 2.285(2) .
Mg1 C1 2.570(3) .
O3 C44 1.454(3) .
O3 C41 1.470(3) .
O1 C36 1.423(4) .
O1 C33 1.453(3) .
O2 C40 1.442(4) .
O2 C37 1.457(3) .
N2 C1 1.331(4) .
N2 C9 1.405(4) .
C25 C30 1.393(4) .
C25 C26 1.400(4) .
C25 N4 1.402(4) .
N1 C1 1.337(4) .
N1 C2 1.398(3) .
N4 C17 1.334(4) .
C1 C16 1.507(4) .
C9 C14 1.393(4) .
C9 C10 1.399(4) .
C17 N3 1.337(4) .
C17 C32 1.511(4) .
C11 C12 1.384(4) .
C11 C10 1.389(4) .
C11 H11 0.9301 .
C2 C7 1.397(4) .
C2 C3 1.401(4) .
C19 C20 1.393(4) .
C19 C18 1.396(4) .
C19 H19 0.9299 .
C10 H10 0.9302 .
C14 C13 1.386(4) .
C14 H14 0.9300 .
C6 C7 1.384(4) .
C6 C5 1.387(4) .
C6 H6 0.9300 .
N3 C18 1.404(4) .
C18 C23 1.396(4) .
C5 C4 1.389(4) .
C5 C8 1.509(4) .
C20 C21 1.381(5) .
C20 H20 0.9301 .
C3 C4 1.387(4) .
C3 H3 0.9299 .
C23 C22 1.385(4) .
C23 H23 0.9301 .
C4 H4 0.9300 .
C44 C43 1.512(4) .
C44 H44A 0.9699 .
C44 H44B 0.9701 .
C13 C12 1.384(4) .
C13 H13 0.9300 .
C12 C15 1.511(4) .
C28 C27 1.379(5) .
C28 C29 1.384(5) .
C28 C31 1.514(4) .
C30 C29 1.386(4) .
C30 H30 0.9301 .
C33 C34 1.512(5) .
C33 H33A 0.9699 .
C33 H33B 0.9697 .
C29 H29 0.9299 .
C27 C26 1.393(4) .
C27 H27 0.9301 .
C37 C38 1.508(4) .
C37 H37A 0.9700 .
C37 H37B 0.9699 .
C39 C40 1.509(4) .
C39 C38 1.516(5) .
C39 H39A 0.9699 .
C39 H39B 0.9699 .
C15 H15A 0.9599 .
C15 H15B 0.9601 .
C15 H15C 0.9600 .
C32 H32A 0.9599 .
C32 H32B 0.9599 .
C32 H32C 0.9601 .
C7 H7 0.9300 .
C24 C21 1.507(4) .
C24 H24A 0.9599 .
C24 H24B 0.9602 .
C24 H24C 0.9598 .
C21 C22 1.388(4) .
C41 C42 1.507(5) .
C41 H41A 0.9700 .
C41 H41B 0.9702 .
C16 H16A 0.9601 .
C16 H16B 0.9600 .
C16 H16C 0.9599 .
C43 C42 1.519(5) .
C43 H43A 0.9700 .
C43 H43B 0.9702 .
C26 H26 0.9299 .
C40 H40A 0.9699 .
C40 H40B 0.9700 .
C38 H38A 0.9699 .
C38 H38B 0.9699 .
C22 H22 0.9299 .
C31 H31A 0.9599 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C8 H8A 0.9601 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C35 C36 1.489(5) .
C35 C34 1.499(5) .
C35 H35A 0.9698 .
C35 H35B 0.9699 .
C34 H34A 0.9699 .
C34 H34B 0.9701 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C36 H36A 0.9699 .
C36 H36B 0.9698 .
C47 C47 1.475(8) 3_665
C47 C46 1.481(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C46 C45 1.454(7) .
C46 H46A 0.9702 .
C46 H46B 0.9696 .
C45 H45A 0.9599 .
C45 H45B 0.9600 .
C45 H45C 0.9599 .
