#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017385.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_7017385
loop_
_publ_author_name
'Hill, Michael S.'
'Kociok-Köhn, Gabriele'
'Macdougall, Dugald J.'
'Mahon, Mary F.'
'Weetman, Catherine'
_publ_section_title
;
 Magnesium hydrides and the dearomatisation of pyridine and quinoline
 derivatives.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12500
_journal_page_last               12509
_journal_paper_doi               10.1039/c1dt11235j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C71.5 H96 Mg2 N6 O2'
_chemical_formula_weight         1120.16
_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                 94.299(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0076(2)
_cell_length_b                   14.3714(2)
_cell_length_c                   18.6803(3)
_cell_measurement_reflns_used    47542
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3482.22(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55826
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0723
_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)+(0.1150P)²+2.3352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                6115
_reflns_number_total             7938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11235j.txt
_cod_data_source_block           11-h10msh27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C71.50 H96 Mg2 N6 O2'
_cod_database_code               7017385
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_group
C1 C 0.22312(17) 0.24411(17) 0.81175(12) 0.0377(5) Uani 1 1 d . .
H1A H 0.2767 0.2879 0.7993 0.057 Uiso 1 1 calc R .
H1B H 0.1588 0.2780 0.8173 0.057 Uiso 1 1 calc R .
H1C H 0.2119 0.1978 0.7735 0.057 Uiso 1 1 calc R .
C2 C 0.25700(15) 0.19558(14) 0.88158(11) 0.0275(4) Uani 1 1 d . .
C3 C 0.18151(15) 0.19067(15) 0.93187(11) 0.0313(4) Uani 1 1 d . .
H3 H 0.1137 0.2079 0.9143 0.038 Uiso 1 1 calc R .
C4 C 0.19282(16) 0.16382(16) 1.00445(11) 0.0323(5) Uani 1 1 d . .
C5 C 0.10016(19) 0.1836(2) 1.04679(13) 0.0474(6) Uani 1 1 d . .
H5A H 0.1146 0.1628 1.0965 0.071 Uiso 0.50 1 calc PR .
H5B H 0.0400 0.1502 1.0251 0.071 Uiso 0.50 1 calc PR .
H5C H 0.0860 0.2506 1.0462 0.071 Uiso 0.50 1 calc PR .
H5D H 0.0458 0.2129 1.0153 0.071 Uiso 0.50 1 calc PR .
H5E H 0.1204 0.2255 1.0867 0.071 Uiso 0.50 1 calc PR .
H5F H 0.0744 0.1251 1.0656 0.071 Uiso 0.50 1 calc PR .
C6 C 0.42420(15) 0.18401(14) 0.84038(11) 0.0273(4) Uani 1 1 d . .
C7 C 0.43757(16) 0.12621(15) 0.78202(11) 0.0308(4) Uani 1 1 d . .
C8 C 0.51141(18) 0.15074(19) 0.73478(12) 0.0410(5) Uani 1 1 d . .
H8 H 0.5227 0.1111 0.6954 0.049 Uiso 1 1 calc R .
C9 C 0.56798(18) 0.2313(2) 0.74423(13) 0.0467(6) Uani 1 1 d . .
H9 H 0.6166 0.2476 0.7109 0.056 Uiso 1 1 calc R .
C10 C 0.55428(18) 0.28786(18) 0.80162(15) 0.0458(6) Uani 1 1 d . .
H10 H 0.5933 0.3436 0.8074 0.055 Uiso 1 1 calc R .
C11 C 0.48436(17) 0.26540(16) 0.85174(14) 0.0391(5) Uani 1 1 d . .
C12 C 0.37457(18) 0.03859(16) 0.76899(12) 0.0370(5) Uani 1 1 d . .
H12 H 0.3221 0.0368 0.8054 0.044 Uiso 1 1 calc R .
C13 C 0.4417(2) -0.04815(19) 0.77989(16) 0.0532(7) Uani 1 1 d . .
H13A H 0.4916 -0.0502 0.7432 0.080 Uiso 1 1 calc R .
H13B H 0.3980 -0.1037 0.7759 0.080 Uiso 1 1 calc R .
H13C H 0.4784 -0.0462 0.8276 0.080 Uiso 1 1 calc R .
C14 C 0.3165(3) 0.0361(2) 0.69473(16) 0.0601(8) Uani 1 1 d . .
H14A H 0.2719 0.0910 0.6887 0.090 Uiso 1 1 calc R .
H14B H 0.2742 -0.0203 0.6902 0.090 Uiso 1 1 calc R .
H14C H 0.3661 0.0361 0.6577 0.090 Uiso 1 1 calc R .
C15 C 0.4754(3) 0.3264(2) 0.9179(2) 0.0724(11) Uani 1 1 d . .
H15 H 0.4406 0.2881 0.9537 0.087 Uiso 1 1 calc R .
C16 C 0.5762(4) 0.3567(3) 0.9534(2) 0.0893(13) Uani 1 1 d . .
H16A H 0.6041 0.4075 0.9257 0.134 Uiso 1 1 calc R .
H16B H 0.6244 0.3043 0.9556 0.134 Uiso 1 1 calc R .
H16C H 0.5663 0.3783 1.0021 0.134 Uiso 1 1 calc R .
C17 C 0.4114(5) 0.4090(5) 0.9034(5) 0.220(5) Uani 1 1 d . .
H17A H 0.4136 0.4482 0.9464 0.330 Uiso 1 1 calc R .
H17B H 0.3402 0.3899 0.8903 0.330 Uiso 1 1 calc R .
H17C H 0.4377 0.4442 0.8637 0.330 Uiso 1 1 calc R .
C18 C 0.28336(17) 0.11516(18) 1.11277(12) 0.0381(5) Uani 1 1 d . .
C19 C 0.24468(18) 0.0362(2) 1.14489(13) 0.0462(6) Uani 1 1 d . .
C20 C 0.2517(2) 0.0309(3) 1.22000(15) 0.0630(9) Uani 1 1 d . .
H20 H 0.2264 -0.0226 1.2428 0.076 Uiso 1 1 calc R .
C21 C 0.2948(2) 0.1020(3) 1.26116(15) 0.0711(11) Uani 1 1 d . .
H21 H 0.2972 0.0980 1.3120 0.085 Uiso 1 1 calc R .
C22 C 0.3349(2) 0.1803(3) 1.22869(14) 0.0615(9) Uani 1 1 d . .
H22 H 0.3651 0.2289 1.2577 0.074 Uiso 1 1 calc R .
C23 C 0.3313(2) 0.1879(2) 1.15396(13) 0.0483(7) Uani 1 1 d . .
C24 C 0.19699(19) -0.0447(2) 1.10198(15) 0.0489(6) Uani 1 1 d . .
H24 H 0.1935 -0.0269 1.0501 0.059 Uiso 1 1 calc R .
C25 C 0.2649(2) -0.1310(2) 1.11138(19) 0.0657(9) Uani 1 1 d . .
H25A H 0.2688 -0.1506 1.1617 0.099 Uiso 1 1 calc R .
H25B H 0.3342 -0.1165 1.0974 0.099 Uiso 1 1 calc R .
H25C H 0.2351 -0.1813 1.0810 0.099 Uiso 1 1 calc R .
C26 C 0.0869(2) -0.0672(3) 1.1210(2) 0.0726(10) Uani 1 1 d . .
H26A H 0.0602 -0.1201 1.0920 0.109 Uiso 1 1 calc R .
H26B H 0.0425 -0.0129 1.1110 0.109 Uiso 1 1 calc R .
H26C H 0.0875 -0.0831 1.1720 0.109 Uiso 1 1 calc R .
C27 C 0.3778(3) 0.2713(2) 1.11919(15) 0.0577(7) Uani 1 1 d . .
H27 H 0.3963 0.2513 1.0705 0.069 Uiso 1 1 calc R .
C28 C 0.4767(3) 0.3067(3) 1.1597(2) 0.0810(11) Uani 1 1 d . .
H28A H 0.5083 0.3544 1.1310 0.121 Uiso 1 1 calc R .
H28B H 0.5249 0.2548 1.1685 0.121 Uiso 1 1 calc R .
H28C H 0.4601 0.3335 1.2057 0.121 Uiso 1 1 calc R .
C29 C 0.3026(4) 0.3514(3) 1.1084(3) 0.1137(19) Uani 1 1 d . .
H29A H 0.2850 0.3747 1.1553 0.171 Uiso 1 1 calc R .
H29B H 0.2399 0.3298 1.0810 0.171 Uiso 1 1 calc R .
H29C H 0.3342 0.4014 1.0820 0.171 Uiso 1 1 calc R .
C30 C 0.19255(17) -0.04687(17) 0.89150(13) 0.0383(5) Uani 1 1 d . .
H30 H 0.1637 0.0138 0.8868 0.046 Uiso 1 1 calc R .
C31 C 0.13673(18) -0.12045(19) 0.86228(15) 0.0452(6) Uani 1 1 d . .
H31 H 0.0712 -0.1105 0.8375 0.054 Uiso 1 1 calc R .
C32 C 0.1769(2) -0.20866(19) 0.86931(15) 0.0488(6) Uani 1 1 d . .
H32 H 0.1394 -0.2606 0.8497 0.059 Uiso 1 1 calc R .
C33 C 0.2725(2) -0.22053(18) 0.90521(16) 0.0512(6) Uani 1 1 d . .
H33 H 0.3019 -0.2808 0.9113 0.061 Uiso 1 1 calc R .
C34 C 0.32467(19) -0.14249(17) 0.93228(14) 0.0422(6) Uani 1 1 d . .
H34 H 0.3911 -0.1505 0.9562 0.051 Uiso 1 1 calc R .
N1 N 0.35142(12) 0.16047(11) 0.89241(9) 0.0254(3) Uani 1 1 d . .
N2 N 0.27687(13) 0.12425(13) 1.03540(9) 0.0308(4) Uani 1 1 d . .
N3 N 0.28590(14) -0.05666(13) 0.92631(10) 0.0330(4) Uani 1 1 d . .
Mg1 Mg 0.38198(4) 0.05771(4) 0.97176(3) 0.02482(18) Uani 1 1 d . .
O1 O 0.52298(4) 0.01170(4) 0.96176(3) 0.0366(4) Uani 1 1 d R -1
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'
Mg Mg 0.0486 0.0363 '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'
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
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N1 C2 C3 124.13(18) .
N1 C2 C1 120.77(18) .
C3 C2 C1 115.10(18) .
C4 C3 C2 128.89(19) .
C4 C3 H3 115.6 .
C2 C3 H3 115.6 .
N2 C4 C3 124.13(18) .
N2 C4 C5 120.95(19) .
C3 C4 C5 114.92(19) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C5 H5D 109.5 .
H5A C5 H5D 141.1 .
H5B C5 H5D 56.3 .
H5C C5 H5D 56.3 .
C4 C5 H5E 109.5 .
H5A C5 H5E 56.3 .
H5B C5 H5E 141.1 .
H5C C5 H5E 56.3 .
H5D C5 H5E 109.5 .
C4 C5 H5F 109.5 .
H5A C5 H5F 56.3 .
H5B C5 H5F 56.3 .
H5C C5 H5F 141.1 .
H5D C5 H5F 109.5 .
H5E C5 H5F 109.5 .
C7 C6 C11 120.72(19) .
C7 C6 N1 120.87(18) .
C11 C6 N1 118.36(18) .
C6 C7 C8 118.4(2) .
C6 C7 C12 121.67(18) .
C8 C7 C12 119.9(2) .
C9 C8 C7 121.2(2) .
C9 C8 H8 119.4 .
C7 C8 H8 119.4 .
C10 C9 C8 120.1(2) .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C9 C10 C11 121.3(2) .
C9 C10 H10 119.3 .
C11 C10 H10 119.3 .
C10 C11 C6 118.2(2) .
C10 C11 C15 120.3(2) .
C6 C11 C15 121.4(2) .
C7 C12 C13 111.2(2) .
C7 C12 C14 113.0(2) .
C13 C12 C14 109.9(2) .
C7 C12 H12 107.5 .
C13 C12 H12 107.5 .
C14 C12 H12 107.5 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C17 C15 C16 108.3(3) .
C17 C15 C11 113.1(4) .
C16 C15 C11 114.2(3) .
C17 C15 H15 106.9 .
C16 C15 H15 106.9 .
C11 C15 H15 106.9 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C23 121.7(2) .
C19 C18 N2 120.5(2) .
C23 C18 N2 117.8(2) .
C18 C19 C20 118.4(3) .
C18 C19 C24 122.8(2) .
C20 C19 C24 118.8(3) .
C21 C20 C19 121.0(3) .
C21 C20 H20 119.5 .
C19 C20 H20 119.5 .
C20 C21 C22 120.4(3) .
C20 C21 H21 119.8 .
C22 C21 H21 119.8 .
C23 C22 C21 120.7(3) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C18 117.8(3) .
C22 C23 C27 120.4(3) .
C18 C23 C27 121.8(2) .
C19 C24 C25 110.6(2) .
C19 C24 C26 113.0(3) .
C25 C24 C26 110.1(2) .
C19 C24 H24 107.6 .
C25 C24 H24 107.6 .
C26 C24 H24 107.6 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C23 C27 C29 112.6(3) .
C23 C27 C28 113.6(3) .
C29 C27 C28 108.9(3) .
C23 C27 H27 107.1 .
C29 C27 H27 107.1 .
C28 C27 H27 107.1 .
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 .
N3 C30 C31 123.0(2) .
N3 C30 H30 118.5 .
C31 C30 H30 118.5 .
C30 C31 C32 119.1(2) .
C30 C31 H31 120.4 .
C32 C31 H31 120.4 .
C31 C32 C33 118.9(2) .
C31 C32 H32 120.5 .
C33 C32 H32 120.5 .
C32 C33 C34 118.5(2) .
C32 C33 H33 120.8 .
C34 C33 H33 120.8 .
N3 C34 C33 123.1(2) .
N3 C34 H34 118.5 .
C33 C34 H34 118.5 .
C2 N1 C6 116.92(16) .
C2 N1 Mg1 119.74(13) .
C6 N1 Mg1 122.51(12) .
C4 N2 C18 117.30(17) .
C4 N2 Mg1 119.82(14) .
C18 N2 Mg1 122.05(13) .
C34 N3 C30 117.4(2) .
C34 N3 Mg1 117.32(15) .
C30 N3 Mg1 125.25(16) .
O1 Mg1 O1 48.8 3_657
O1 Mg1 N2 106.19(6) 3_657
O1 Mg1 N2 148.55(5) .
O1 Mg1 N1 151.54(7) 3_657
O1 Mg1 N1 107.21(5) .
N2 Mg1 N1 89.00(7) .
O1 Mg1 N3 100.24(6) 3_657
O1 Mg1 N3 102.64(5) .
N2 Mg1 N3 100.55(7) .
N1 Mg1 N3 100.40(7) .
Mg1 O1 Mg1 131.16(3) 3_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.515(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N1 1.329(3) .
C2 C3 1.411(3) .
C3 C4 1.407(3) .
C3 H3 0.9500 .
C4 N2 1.326(3) .
C4 C5 1.517(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5 H5D 0.9800 .
C5 H5E 0.9800 .
C5 H5F 0.9800 .
C6 C7 1.392(3) .
C6 C11 1.415(3) .
C6 N1 1.447(2) .
C7 C8 1.397(3) .
C7 C12 1.512(3) .
C8 C9 1.376(4) .
C8 H8 0.9500 .
C9 C10 1.368(4) .
C9 H9 0.9500 .
C10 C11 1.391(3) .
C10 H10 0.9500 .
C11 C15 1.527(4) .
C12 C13 1.527(3) .
C12 C14 1.530(4) .
C12 H12 1.0000 .
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 C17 1.463(6) .
C15 C16 1.489(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.395(4) .
C18 C23 1.414(4) .
C18 N2 1.447(3) .
C19 C20 1.401(4) .
C19 C24 1.518(4) .
C20 C21 1.373(5) .
C20 H20 0.9500 .
C21 C22 1.398(5) .
C21 H21 0.9500 .
C22 C23 1.397(4) .
C22 H22 0.9500 .
C23 C27 1.511(4) .
C24 C25 1.525(4) .
C24 C26 1.536(4) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.514(5) .
C27 C28 1.530(5) .
C27 H27 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 N3 1.341(3) .
C30 C31 1.372(3) .
C30 H30 0.9500 .
C31 C32 1.374(4) .
C31 H31 0.9500 .
C32 C33 1.378(4) .
C32 H32 0.9500 .
C33 C34 1.387(3) .
C33 H33 0.9500 .
C34 N3 1.334(3) .
C34 H34 0.9500 .
N1 Mg1 2.1090(17) .
N2 Mg1 2.1073(18) .
N3 Mg1 2.1966(19) .
Mg1 O1 1.9583(12) 3_657
Mg1 O1 1.9716 .
O1 Mg1 1.9583(12) 3_657
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_4
N1 C2 C3 C4 11.3(4) . .
C1 C2 C3 C4 -169.2(2) . .
C2 C3 C4 N2 -10.8(4) . .
C2 C3 C4 C5 169.1(2) . .
C11 C6 C7 C8 -0.3(3) . .
N1 C6 C7 C8 -177.86(18) . .
C11 C6 C7 C12 179.7(2) . .
N1 C6 C7 C12 2.1(3) . .
C6 C7 C8 C9 -1.7(3) . .
C12 C7 C8 C9 178.3(2) . .
C7 C8 C9 C10 1.6(4) . .
C8 C9 C10 C11 0.6(4) . .
C9 C10 C11 C6 -2.6(4) . .
C9 C10 C11 C15 176.0(3) . .
C7 C6 C11 C10 2.4(3) . .
N1 C6 C11 C10 180.0(2) . .
C7 C6 C11 C15 -176.2(3) . .
N1 C6 C11 C15 1.4(3) . .
C6 C7 C12 C13 -112.0(2) . .
C8 C7 C12 C13 68.0(3) . .
C6 C7 C12 C14 123.9(2) . .
C8 C7 C12 C14 -56.1(3) . .
C10 C11 C15 C17 81.3(5) . .
C6 C11 C15 C17 -100.1(5) . .
C10 C11 C15 C16 -43.2(4) . .
C6 C11 C15 C16 135.4(3) . .
C23 C18 C19 C20 1.7(3) . .
N2 C18 C19 C20 -179.3(2) . .
C23 C18 C19 C24 -177.4(2) . .
N2 C18 C19 C24 1.7(3) . .
C18 C19 C20 C21 0.6(4) . .
C24 C19 C20 C21 179.6(2) . .
C19 C20 C21 C22 -1.7(4) . .
C20 C21 C22 C23 0.5(4) . .
C21 C22 C23 C18 1.6(4) . .
C21 C22 C23 C27 -178.1(3) . .
C19 C18 C23 C22 -2.7(3) . .
N2 C18 C23 C22 178.2(2) . .
C19 C18 C23 C27 177.0(2) . .
N2 C18 C23 C27 -2.1(3) . .
C18 C19 C24 C25 112.1(3) . .
C20 C19 C24 C25 -66.9(3) . .
C18 C19 C24 C26 -123.9(3) . .
C20 C19 C24 C26 57.1(3) . .
C22 C23 C27 C29 -87.9(4) . .
C18 C23 C27 C29 92.4(3) . .
C22 C23 C27 C28 36.5(4) . .
C18 C23 C27 C28 -143.2(3) . .
N3 C30 C31 C32 0.7(4) . .
C30 C31 C32 C33 -0.4(4) . .
C31 C32 C33 C34 -0.6(4) . .
C32 C33 C34 N3 1.2(4) . .
C3 C2 N1 C6 -170.63(19) . .
C1 C2 N1 C6 9.9(3) . .
C3 C2 N1 Mg1 19.5(3) . .
C1 C2 N1 Mg1 -159.97(16) . .
C7 C6 N1 C2 -93.2(2) . .
C11 C6 N1 C2 89.2(2) . .
C7 C6 N1 Mg1 76.3(2) . .
C11 C6 N1 Mg1 -101.3(2) . .
C3 C4 N2 C18 169.8(2) . .
C5 C4 N2 C18 -10.1(3) . .
C3 C4 N2 Mg1 -20.5(3) . .
C5 C4 N2 Mg1 159.66(19) . .
C19 C18 N2 C4 89.4(3) . .
C23 C18 N2 C4 -91.6(2) . .
C19 C18 N2 Mg1 -80.1(2) . .
C23 C18 N2 Mg1 98.9(2) . .
C33 C34 N3 C30 -0.9(4) . .
C33 C34 N3 Mg1 -179.3(2) . .
C31 C30 N3 C34 -0.1(3) . .
C31 C30 N3 Mg1 178.11(18) . .
C4 N2 Mg1 O1 -168.66(16) . 3_657
C18 N2 Mg1 O1 0.58(19) . 3_657
C4 N2 Mg1 O1 158.37(13) . .
C18 N2 Mg1 O1 -32.4(2) . .
C4 N2 Mg1 N1 35.76(17) . .
C18 N2 Mg1 N1 -155.00(18) . .
C4 N2 Mg1 N3 -64.63(18) . .
C18 N2 Mg1 N3 104.61(18) . .
C2 N1 Mg1 O1 -158.83(14) . 3_657
C6 N1 Mg1 O1 31.9(2) . 3_657
C2 N1 Mg1 O1 172.14(14) . .
C6 N1 Mg1 O1 2.87(16) . .
C2 N1 Mg1 N2 -35.25(16) . .
C6 N1 Mg1 N2 155.48(15) . .
C2 N1 Mg1 N3 65.30(16) . .
C6 N1 Mg1 N3 -103.97(15) . .
C34 N3 Mg1 O1 -19.87(18) . 3_657
C30 N3 Mg1 O1 161.89(17) . 3_657
C34 N3 Mg1 O1 29.96(18) . .
C30 N3 Mg1 O1 -148.27(17) . .
C34 N3 Mg1 N2 -128.65(18) . .
C30 N3 Mg1 N2 53.11(19) . .
C34 N3 Mg1 N1 140.42(17) . .
C30 N3 Mg1 N1 -37.82(19) . .
O1 Mg1 O1 Mg1 0.0 3_657 3_657
N2 Mg1 O1 Mg1 43.96(10) . 3_657
N1 Mg1 O1 Mg1 162.11(8) . 3_657
N3 Mg1 O1 Mg1 -92.64(7) . 3_657
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 231 20 ' '
2 0.076 0.039 0.756 16 2 ' '
3 0.500 0.000 0.500 231 20 ' '
4 0.423 0.539 0.744 16 2 ' '
5 0.577 0.461 0.256 16 2 ' '
6 0.923 0.961 0.244 16 2 ' '
