#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315609.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_4315609
loop_
_publ_author_name
'Soumya Sarkar'
'Kevin P. McGowan'
'Jeffrey A. Culver'
'Adam R. Carlson'
'Jürgen Koller'
'Andrew J. Peloquin'
'Melanie K. Veige'
'Khalil A. Abboud'
'Adam S. Veige'
_publ_section_title
;
 NCN Trianionic Pincer Ligand Precursors: Synthesis of Bimetallic,
 Chelating Diamide, and Pincer Group IV Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5143
_journal_page_last               5156
_journal_paper_doi               10.1021/ic100232s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H58 Cl2 Mg2 N2 O2'
_chemical_formula_weight         718.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.689(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1942(13)
_cell_length_b                   19.6408(18)
_cell_length_c                   16.2155(15)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4139.7(7)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.1544
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26976
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9636
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                4900
_reflns_number_total             9382
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100232s_si_001_06.cif
_cod_data_source_block           kv23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315609
loop_
_symmetry_equiv_pos_as_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'
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 0.11833(8) 0.18765(6) 0.97833(7) 0.0381(3) Uani 1 1 d . . .
Mg2 Mg 0.18252(8) 0.12090(5) 0.82581(7) 0.0346(3) Uani 1 1 d . A .
Cl1 Cl 0.17171(7) 0.07428(4) 0.95814(6) 0.0452(2) Uani 1 1 d . A .
Cl2 Cl 0.07987(6) 0.21722(4) 0.82513(6) 0.0444(2) Uani 1 1 d . A .
N1 N 0.20643(19) 0.23561(13) 1.08714(16) 0.0327(6) Uani 1 1 d . A .
N2 N 0.30908(18) 0.11714(13) 0.80697(16) 0.0339(6) Uani 1 1 d . . .
C1 C 0.3613(2) 0.21173(17) 0.9853(2) 0.0327(7) Uani 1 1 d . A .
H1 H 0.379(2) 0.1669(18) 1.017(2) 0.043(9) Uiso 1 1 d . . .
C2 C 0.3259(2) 0.26672(16) 1.0197(2) 0.0340(7) Uani 1 1 d . A .
O2 O 0.08139(16) 0.05988(11) 0.73181(15) 0.0426(6) Uani 1 1 d . . .
C3 C 0.3007(3) 0.32624(17) 0.9712(2) 0.0423(8) Uani 1 1 d . . .
H3A H 0.2762 0.3637 0.9940 0.051 Uiso 1 1 calc R . .
C4 C 0.3103(3) 0.33266(19) 0.8901(3) 0.0507(9) Uani 1 1 d . . .
H4A H 0.2935 0.3744 0.8579 0.061 Uiso 1 1 calc R . .
C5 C 0.3444(3) 0.27804(19) 0.8561(2) 0.0472(9) Uani 1 1 d . A .
H5A H 0.3505 0.2825 0.8001 0.057 Uiso 1 1 calc R . .
C6 C 0.3701(2) 0.21624(17) 0.9027(2) 0.0384(8) Uani 1 1 d . . .
C7 C 0.3108(3) 0.25978(18) 1.1066(2) 0.0412(8) Uani 1 1 d . . .
H7A H 0.3616 0.2272 1.1471 0.049 Uiso 1 1 calc R A .
H7B H 0.3218 0.3044 1.1374 0.049 Uiso 1 1 calc R . .
C8 C 0.1803(2) 0.24235(16) 1.1623(2) 0.0329(7) Uani 1 1 d . . .
C9 C 0.1282(2) 0.30056(16) 1.1731(2) 0.0350(7) Uani 1 1 d . A .
C10 C 0.0948(3) 0.30361(18) 1.2424(2) 0.0453(9) Uani 1 1 d . . .
H10A H 0.0587 0.3428 1.2482 0.054 Uiso 1 1 calc R A .
C11 C 0.1127(3) 0.2506(2) 1.3034(3) 0.0524(10) Uani 1 1 d . A .
H11A H 0.0874 0.2528 1.3494 0.063 Uiso 1 1 calc R . .
C12 C 0.1681(3) 0.19479(19) 1.2962(2) 0.0518(10) Uani 1 1 d . . .
H12A H 0.1829 0.1592 1.3393 0.062 Uiso 1 1 calc R A .
C13 C 0.2027(3) 0.18953(17) 1.2272(2) 0.0409(8) Uani 1 1 d . A .
C14 C 0.2619(3) 0.12644(18) 1.2209(3) 0.0505(9) Uani 1 1 d . . .
H14A H 0.2828 0.1335 1.1695 0.061 Uiso 1 1 calc R A .
C15 C 0.3597(3) 0.1173(2) 1.3056(3) 0.0709(13) Uani 1 1 d . A .
H15A H 0.4011 0.1589 1.3171 0.106 Uiso 1 1 calc R . .
H15B H 0.3994 0.0790 1.2973 0.106 Uiso 1 1 calc R . .
H15C H 0.3417 0.1080 1.3568 0.106 Uiso 1 1 calc R . .
C16 C 0.1959(4) 0.0622(2) 1.2009(3) 0.0721(13) Uani 1 1 d . A .
H16A H 0.1336 0.0691 1.1460 0.108 Uiso 1 1 calc R . .
H16B H 0.1769 0.0527 1.2515 0.108 Uiso 1 1 calc R . .
H16C H 0.2350 0.0238 1.1923 0.108 Uiso 1 1 calc R . .
C17 C 0.1093(3) 0.36027(16) 1.1084(2) 0.0407(8) Uani 1 1 d . . .
H17A H 0.1439 0.3494 1.0671 0.049 Uiso 1 1 calc R A .
C18 C -0.0033(4) 0.3698(3) 1.0511(4) 0.0967(18) Uani 1 1 d . A .
H18A H -0.0124 0.4085 1.0104 0.145 Uiso 1 1 calc R . .
H18B H -0.0401 0.3787 1.0898 0.145 Uiso 1 1 calc R . .
H18C H -0.0308 0.3285 1.0156 0.145 Uiso 1 1 calc R . .
C19 C 0.1558(4) 0.4256(2) 1.1567(3) 0.0803(15) Uani 1 1 d . A .
H19A H 0.1418 0.4625 1.1127 0.121 Uiso 1 1 calc R . .
H19B H 0.2304 0.4199 1.1889 0.121 Uiso 1 1 calc R . .
H19C H 0.1256 0.4367 1.1997 0.121 Uiso 1 1 calc R . .
C20 C 0.4012(3) 0.1560(2) 0.8619(2) 0.0497(10) Uani 1 1 d . A .
H20A H 0.4369 0.1718 0.8240 0.060 Uiso 1 1 calc R . .
H20B H 0.4491 0.1266 0.9102 0.060 Uiso 1 1 calc R . .
C21 C 0.3191(2) 0.07796(17) 0.7368(2) 0.0355(7) Uani 1 1 d . A .
C22 C 0.2669(2) 0.09953(17) 0.6467(2) 0.0366(8) Uani 1 1 d . . .
C23 C 0.2736(3) 0.06022(19) 0.5775(2) 0.0465(9) Uani 1 1 d . A .
H23A H 0.2387 0.0749 0.5169 0.056 Uiso 1 1 calc R . .
C24 C 0.3296(3) 0.00066(19) 0.5951(2) 0.0502(9) Uani 1 1 d . . .
H24A H 0.3338 -0.0252 0.5472 0.060 Uiso 1 1 calc R A .
C25 C 0.3793(3) -0.02093(19) 0.6829(3) 0.0487(9) Uani 1 1 d . A .
H25A H 0.4168 -0.0624 0.6948 0.058 Uiso 1 1 calc R . .
C26 C 0.3760(2) 0.01652(17) 0.7543(2) 0.0395(8) Uani 1 1 d . . .
C27 C 0.4300(3) -0.0103(2) 0.8508(2) 0.0525(10) Uani 1 1 d . A .
H27A H 0.4090 0.0191 0.8909 0.063 Uiso 1 1 calc R . .
C28 C 0.5475(3) -0.0057(2) 0.8836(3) 0.0708(13) Uani 1 1 d . . .
H28A H 0.5672 0.0415 0.8786 0.106 Uiso 1 1 calc R A .
H28B H 0.5703 -0.0352 0.8464 0.106 Uiso 1 1 calc R . .
H28C H 0.5799 -0.0203 0.9466 0.106 Uiso 1 1 calc R . .
C29 C 0.3981(4) -0.0841(2) 0.8594(3) 0.0789(14) Uani 1 1 d . . .
H29A H 0.3231 -0.0864 0.8392 0.118 Uiso 1 1 calc R A .
H29B H 0.4310 -0.0986 0.9224 0.118 Uiso 1 1 calc R . .
H29C H 0.4197 -0.1141 0.8220 0.118 Uiso 1 1 calc R . .
C30 C 0.2065(3) 0.16553(18) 0.6232(2) 0.0442(9) Uani 1 1 d . A .
H30A H 0.1955 0.1805 0.6776 0.053 Uiso 1 1 calc R . .
C31 C 0.1006(3) 0.1590(2) 0.5455(3) 0.0757(14) Uani 1 1 d . . .
H31A H 0.0606 0.1239 0.5601 0.114 Uiso 1 1 calc R A .
H31B H 0.1090 0.1462 0.4904 0.114 Uiso 1 1 calc R . .
H31C H 0.0644 0.2027 0.5363 0.114 Uiso 1 1 calc R . .
C32 C 0.2667(3) 0.2215(2) 0.6005(3) 0.0655(12) Uani 1 1 d . . .
H32A H 0.3342 0.2267 0.6504 0.098 Uiso 1 1 calc R A .
H32B H 0.2287 0.2645 0.5910 0.098 Uiso 1 1 calc R . .
H32C H 0.2758 0.2093 0.5456 0.098 Uiso 1 1 calc R . .
O1 O -0.0264(4) 0.1791(4) 0.9688(4) 0.0405(15) Uiso 0.575(13) 1 d P A 3
C33 C -0.0464(7) 0.1636(5) 1.0555(6) 0.050(2) Uiso 0.575(13) 1 d P A 3
H33A H 0.0177 0.1464 1.1036 0.060 Uiso 0.575(13) 1 calc PR A 3
H33B H -0.0661 0.2062 1.0771 0.060 Uiso 0.575(13) 1 calc PR A 3
C34' C -0.1264(7) 0.1141(5) 1.0374(6) 0.062(2) Uiso 0.575(13) 1 d P A 3
H34A H -0.1697 0.1243 1.0708 0.074 Uiso 0.575(13) 1 calc PR A 3
H34B H -0.0981 0.0675 1.0525 0.074 Uiso 0.575(13) 1 calc PR A 3
C35' C -0.1882(10) 0.1230(8) 0.9334(8) 0.095(4) Uiso 0.575(13) 1 d P A 3
H35A H -0.2492 0.1520 0.9217 0.114 Uiso 0.575(13) 1 calc PR A 3
H35B H -0.2122 0.0780 0.9051 0.114 Uiso 0.575(13) 1 calc PR A 3
C36 C -0.1154(6) 0.1576(5) 0.8902(5) 0.063(3) Uiso 0.575(13) 1 d P A 3
H36A H -0.0958 0.1244 0.8539 0.075 Uiso 0.575(13) 1 calc PR A 3
H36B H -0.1499 0.1970 0.8518 0.075 Uiso 0.575(13) 1 calc PR A 3
O1' O -0.0173(5) 0.1575(5) 0.9844(5) 0.0362(19) Uiso 0.425(13) 1 d P A 4
C33' C -0.0675(11) 0.1799(7) 1.0338(10) 0.064(4) Uiso 0.425(13) 1 d P A 4
H33C H -0.0919 0.2272 1.0175 0.077 Uiso 0.425(13) 1 calc PR A 4
H33D H -0.0231 0.1779 1.0990 0.077 Uiso 0.425(13) 1 calc PR A 4
C34 C -0.1583(11) 0.1301(7) 1.0092(10) 0.063(3) Uiso 0.425(13) 1 d P A 4
H34C H -0.1438 0.0949 1.0563 0.075 Uiso 0.425(13) 1 calc PR A 4
H34D H -0.2219 0.1546 1.0026 0.075 Uiso 0.425(13) 1 calc PR A 4
C35 C -0.1692(9) 0.1005(7) 0.9273(8) 0.059(3) Uiso 0.425(13) 1 d P A 4
H35C H -0.1690 0.0503 0.9324 0.071 Uiso 0.425(13) 1 calc PR A 4
H35D H -0.2355 0.1146 0.8793 0.071 Uiso 0.425(13) 1 calc PR A 4
C36' C -0.0960(9) 0.1193(7) 0.9077(7) 0.064(4) Uiso 0.425(13) 1 d P A 4
H36C H -0.1228 0.1488 0.8537 0.077 Uiso 0.425(13) 1 calc PR A 4
H36D H -0.0636 0.0790 0.8934 0.077 Uiso 0.425(13) 1 calc PR A 4
C37 C -0.0301(5) 0.0639(4) 0.6969(6) 0.0478(19) Uiso 0.676(16) 1 d P A 1
H37A H -0.0547 0.1075 0.6648 0.057 Uiso 0.676(16) 1 calc PR A 1
H37B H -0.0537 0.0607 0.7465 0.057 Uiso 0.676(16) 1 calc PR A 1
C38 C -0.0695(5) 0.0049(4) 0.6336(5) 0.050(2) Uiso 0.676(16) 1 d P A 1
H38A H -0.0697 0.0151 0.5737 0.060 Uiso 0.676(16) 1 calc PR A 1
H38B H -0.1395 -0.0086 0.6264 0.060 Uiso 0.676(16) 1 calc PR A 1
C39 C 0.0086(4) -0.0488(3) 0.6822(6) 0.054(2) Uiso 0.676(16) 1 d P A 1
H39A H 0.0072 -0.0870 0.6418 0.065 Uiso 0.676(16) 1 calc PR A 1
H39B H -0.0016 -0.0667 0.7351 0.065 Uiso 0.676(16) 1 calc PR A 1
C40 C 0.1069(5) -0.0081(3) 0.7099(6) 0.046(2) Uiso 0.676(16) 1 d P A 1
H40A H 0.1620 -0.0289 0.7630 0.056 Uiso 0.676(16) 1 calc PR A 1
H40B H 0.1302 -0.0057 0.6601 0.056 Uiso 0.676(16) 1 calc PR A 1
C37' C -0.0263(8) 0.0793(6) 0.6737(9) 0.026(3) Uiso 0.324(16) 1 d P A 2
H37C H -0.0285 0.1221 0.6406 0.031 Uiso 0.324(16) 1 calc PR A 2
H37D H -0.0680 0.0850 0.7097 0.031 Uiso 0.324(16) 1 calc PR A 2
C38' C -0.0632(10) 0.0203(8) 0.6108(11) 0.049(4) Uiso 0.324(16) 1 d P A 2
H38C H -0.1296 0.0036 0.6093 0.059 Uiso 0.324(16) 1 calc PR A 2
H38D H -0.0735 0.0344 0.5491 0.059 Uiso 0.324(16) 1 calc PR A 2
C39' C 0.0139(12) -0.0331(9) 0.6424(15) 0.078(5) Uiso 0.324(16) 1 d P A 2
H39C H 0.0421 -0.0412 0.5966 0.093 Uiso 0.324(16) 1 calc PR A 2
H39D H -0.0194 -0.0757 0.6495 0.093 Uiso 0.324(16) 1 calc PR A 2
C40' C 0.1071(9) -0.0147(6) 0.7371(11) 0.037(4) Uiso 0.324(16) 1 d P A 2
H40C H 0.1008 -0.0375 0.7891 0.044 Uiso 0.324(16) 1 calc PR A 2
H40D H 0.1756 -0.0236 0.7369 0.044 Uiso 0.324(16) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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 Mg1 O1 112.05(16) . . ?
N1 Mg1 O1' 111.65(19) . . ?
O1 Mg1 O1' 13.6(2) . . ?
N1 Mg1 Cl2 128.27(10) . . ?
O1 Mg1 Cl2 98.13(18) . . ?
O1' Mg1 Cl2 107.0(2) . . ?
N1 Mg1 Cl1 116.52(9) . . ?
O1 Mg1 Cl1 106.3(2) . . ?
O1' Mg1 Cl1 95.3(2) . . ?
Cl2 Mg1 Cl1 92.07(5) . . ?
N1 Mg1 Mg2 127.80(9) . . ?
O1 Mg1 Mg2 120.12(14) . . ?
O1' Mg1 Mg2 118.50(18) . . ?
Cl2 Mg1 Mg2 47.26(3) . . ?
Cl1 Mg1 Mg2 47.42(3) . . ?
N2 Mg2 O2 106.34(11) . . ?
N2 Mg2 Cl2 129.18(9) . . ?
O2 Mg2 Cl2 102.71(8) . . ?
N2 Mg2 Cl1 121.55(9) . . ?
O2 Mg2 Cl1 99.66(9) . . ?
Cl2 Mg2 Cl1 92.78(5) . . ?
N2 Mg2 Mg1 134.28(8) . . ?
O2 Mg2 Mg1 119.02(8) . . ?
Cl2 Mg2 Mg1 47.42(3) . . ?
Cl1 Mg2 Mg1 48.00(3) . . ?
Mg2 Cl1 Mg1 84.58(5) . . ?
Mg2 Cl2 Mg1 85.32(5) . . ?
C8 N1 C7 112.1(2) . . ?
C8 N1 Mg1 122.05(19) . . ?
C7 N1 Mg1 125.3(2) . . ?
C21 N2 C20 114.5(2) . . ?
C21 N2 Mg2 122.76(19) . . ?
C20 N2 Mg2 122.7(2) . . ?
C6 C1 C2 121.2(3) . . ?
C6 C1 H1 116.3(19) . . ?
C2 C1 H1 122.5(19) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 120.4(3) . . ?
C1 C2 C7 120.6(3) . . ?
C37 O2 C40 107.0(4) . . ?
C37 O2 C37' 19.6(5) . . ?
C40 O2 C37' 111.8(5) . . ?
C37 O2 C40' 106.1(5) . . ?
C40 O2 C40' 17.7(6) . . ?
C37' O2 C40' 116.8(7) . . ?
C37 O2 Mg2 126.5(3) . . ?
C40 O2 Mg2 123.7(3) . . ?
C37' O2 Mg2 124.4(4) . . ?
C40' O2 Mg2 117.0(5) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C20 121.7(3) . . ?
C5 C6 C20 120.2(3) . . ?
N1 C7 C2 109.8(2) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 N1 120.9(3) . . ?
C9 C8 C13 118.2(3) . . ?
N1 C8 C13 120.8(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C17 120.1(3) . . ?
C8 C9 C17 119.7(3) . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C8 119.7(3) . . ?
C12 C13 C14 119.8(3) . . ?
C8 C13 C14 120.6(3) . . ?
C15 C14 C13 111.3(3) . . ?
C15 C14 C16 110.7(3) . . ?
C13 C14 C16 112.2(3) . . ?
C15 C14 H14A 107.5 . . ?
C13 C14 H14A 107.5 . . ?
C16 C14 H14A 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.5(4) . . ?
C18 C17 C9 111.8(3) . . ?
C19 C17 C9 112.2(3) . . ?
C18 C17 H17A 107.3 . . ?
C19 C17 H17A 107.3 . . ?
C9 C17 H17A 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C6 109.2(3) . . ?
N2 C20 H20A 109.8 . . ?
C6 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
C6 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 N2 119.0(3) . . ?
C26 C21 N2 122.1(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 C30 119.0(3) . . ?
C21 C22 C30 121.7(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
C21 C26 C27 120.6(3) . . ?
C26 C27 C28 111.2(3) . . ?
C26 C27 C29 111.7(3) . . ?
C28 C27 C29 110.0(3) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C29 C27 H27A 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C32 111.2(3) . . ?
C22 C30 C31 113.9(3) . . ?
C32 C30 C31 108.8(3) . . ?
C22 C30 H30A 107.6 . . ?
C32 C30 H30A 107.6 . . ?
C31 C30 H30A 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 O1 C33 108.9(5) . . ?
C36 O1 Mg1 126.5(4) . . ?
C33 O1 Mg1 119.7(5) . . ?
C34' C33 O1 111.2(6) . . ?
C34' C33 H33A 109.4 . . ?
O1 C33 H33A 109.4 . . ?
C34' C33 H33B 109.4 . . ?
O1 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34' C35' 101.5(7) . . ?
C33 C34' H34A 111.5 . . ?
C35' C34' H34A 111.5 . . ?
C33 C34' H34B 111.5 . . ?
C35' C34' H34B 111.5 . . ?
H34A C34' H34B 109.3 . . ?
C34' C35' C36 109.6(8) . . ?
C34' C35' H35A 109.7 . . ?
C36 C35' H35A 109.7 . . ?
C34' C35' H35B 109.7 . . ?
C36 C35' H35B 109.7 . . ?
H35A C35' H35B 108.2 . . ?
O1 C36 C35' 103.0(7) . . ?
O1 C36 H36A 111.2 . . ?
C35' C36 H36A 111.2 . . ?
O1 C36 H36B 111.2 . . ?
C35' C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C33' O1' C36' 105.2(8) . . ?
C33' O1' Mg1 131.9(7) . . ?
C36' O1' Mg1 120.4(5) . . ?
O1' C33' C34 103.1(10) . . ?
O1' C33' H33C 111.1 . . ?
C34 C33' H33C 111.1 . . ?
O1' C33' H33D 111.1 . . ?
C34 C33' H33D 111.1 . . ?
H33C C33' H33D 109.1 . . ?
C35 C34 C33' 105.8(10) . . ?
C35 C34 H34C 110.6 . . ?
C33' C34 H34C 110.6 . . ?
C35 C34 H34D 110.6 . . ?
C33' C34 H34D 110.6 . . ?
H34C C34 H34D 108.7 . . ?
C36' C35 C34 109.3(10) . . ?
C36' C35 H35C 109.8 . . ?
C34 C35 H35C 109.8 . . ?
C36' C35 H35D 109.8 . . ?
C34 C35 H35D 109.8 . . ?
H35C C35 H35D 108.3 . . ?
C35 C36' O1' 110.7(9) . . ?
C35 C36' H36C 109.5 . . ?
O1' C36' H36C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
O1' C36' H36D 109.5 . . ?
H36C C36' H36D 108.1 . . ?
O2 C37 C38 105.8(5) . . ?
O2 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
O2 C37 H37B 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 100.9(5) . . ?
C37 C38 H38A 111.6 . . ?
C39 C38 H38A 111.6 . . ?
C37 C38 H38B 111.6 . . ?
C39 C38 H38B 111.6 . . ?
H38A C38 H38B 109.4 . . ?
C38 C39 C40 100.5(6) . . ?
C38 C39 H39A 111.7 . . ?
C40 C39 H39A 111.7 . . ?
C38 C39 H39B 111.7 . . ?
C40 C39 H39B 111.7 . . ?
H39A C39 H39B 109.4 . . ?
O2 C40 C39 105.5(5) . . ?
O2 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O2 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
O2 C37' C38' 102.9(8) . . ?
O2 C37' H37C 111.2 . . ?
C38' C37' H37C 111.2 . . ?
O2 C37' H37D 111.2 . . ?
C38' C37' H37D 111.2 . . ?
H37C C37' H37D 109.1 . . ?
C39' C38' C37' 108.1(11) . . ?
C39' C38' H38C 110.1 . . ?
C37' C38' H38C 110.1 . . ?
C39' C38' H38D 110.1 . . ?
C37' C38' H38D 110.1 . . ?
H38C C38' H38D 108.4 . . ?
C38' C39' C40' 112.8(12) . . ?
C38' C39' H39C 109.0 . . ?
C40' C39' H39C 109.0 . . ?
C38' C39' H39D 109.0 . . ?
C40' C39' H39D 109.0 . . ?
H39C C39' H39D 107.8 . . ?
O2 C40' C39' 94.4(10) . . ?
O2 C40' H40C 112.8 . . ?
C39' C40' H40C 112.8 . . ?
O2 C40' H40D 112.8 . . ?
C39' C40' H40D 112.8 . . ?
H40C C40' H40D 110.3 . . ?
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 N1 1.947(3) . ?
Mg1 O1 2.004(5) . ?
Mg1 O1' 2.054(6) . ?
Mg1 Cl2 2.3911(14) . ?
Mg1 Cl1 2.4162(14) . ?
Mg1 Mg2 3.2367(15) . ?
Mg2 N2 1.941(3) . ?
Mg2 O2 2.015(2) . ?
Mg2 Cl2 2.3851(13) . ?
Mg2 Cl1 2.3939(14) . ?
N1 C8 1.416(4) . ?
N1 C7 1.464(4) . ?
N2 C21 1.427(4) . ?
N2 C20 1.466(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.398(4) . ?
C1 H1 1.00(3) . ?
C2 C3 1.373(5) . ?
C2 C7 1.515(4) . ?
O2 C37 1.453(6) . ?
O2 C40 1.463(7) . ?
O2 C37' 1.488(10) . ?
O2 C40' 1.503(12) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H5A 0.9500 . ?
C6 C20 1.507(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.410(4) . ?
C8 C13 1.420(5) . ?
C9 C10 1.386(5) . ?
C9 C17 1.523(5) . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.525(5) . ?
C14 C15 1.521(6) . ?
C14 C16 1.526(6) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.503(6) . ?
C17 C19 1.510(5) . ?
C17 H17A 1.0000 . ?
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 . ?
C21 C22 1.412(4) . ?
C21 C26 1.416(5) . ?
C22 C23 1.396(5) . ?
C22 C30 1.516(5) . ?
C23 C24 1.378(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.532(5) . ?
C27 C28 1.536(5) . ?
C27 C29 1.541(6) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.525(5) . ?
C30 C31 1.529(5) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 C36 1.451(8) . ?
O1 C33 1.570(11) . ?
C33 C34' 1.434(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34' C35' 1.567(15) . ?
C34' H34A 0.9900 . ?
C34' H34B 0.9900 . ?
C35' C36 1.612(14) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1' C33' 1.342(14) . ?
O1' C36' 1.498(12) . ?
C33' C34 1.537(17) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34 C35 1.399(17) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 C36' 1.257(15) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37 C38 1.501(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.503(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.511(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C37' C38' 1.493(17) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.45(2) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.61(2) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
