#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:13:58 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119393.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_7119393
loop_
_publ_author_name
'Davin, Laia'
'McLellan, Ross'
'Hernán-Gómez, Alberto'
'Clegg, William'
'Kennedy, Alan R.'
'Mertens, Maria'
'Stepek, Iain A.'
'Hevia, Eva'
_publ_section_title
;
 Regioselective magnesiation of N-heterocyclic molecules: securing
 insecure cyclic anions by a β-diketiminate-magnesium clamp.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3653
_journal_page_last               3656
_journal_paper_doi               10.1039/c6cc09675a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C86 H102 Mg2 N10, C7 H8'
_chemical_formula_sum            'C93 H110 Mg2 N10'
_chemical_formula_weight         1416.52
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     iterative
_audit_creation_date             2016-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.615(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3537(5)
_cell_length_b                   14.2772(5)
_cell_length_c                   19.1707(8)
_cell_measurement_reflns_used    10900
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      29.2899
_cell_measurement_theta_min      3.1966
_cell_volume                     4066.4(3)
_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)'
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   24.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   64.00  101.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega -123.00  -47.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312  179.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00   52.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312   77.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   13.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312  -81.0000  -93.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   55.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0313915000
_diffrn_orient_matrix_UB_12      0.0362979000
_diffrn_orient_matrix_UB_13      0.0003765000
_diffrn_orient_matrix_UB_21      0.0321802000
_diffrn_orient_matrix_UB_22      0.0232014000
_diffrn_orient_matrix_UB_23      0.0276595000
_diffrn_orient_matrix_UB_31      0.0159191000
_diffrn_orient_matrix_UB_32      0.0247985000
_diffrn_orient_matrix_UB_33      -0.0264084000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25760
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_min         3.203
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83166
_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_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0453
_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)+(0.0449P)²+1.5275P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7675
_reflns_number_total             10388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc09675a2.cif
_cod_data_source_block           ld361c
_cod_depositor_comments
'Adding full bibliography for 7119393--7119397.cif.'
_cod_database_code               7119393
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C44(0.5) C45(0.5) H1S(0.5) C46(0.5) H6S(0.5) C47(0.5) H5S(0.5)
 C48(0.5) H4S(0.5) C49(0.5) H3S(0.5) C50(0.5) H7S1(0.5) H7S2(0.5) H7S3(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H30), C10(H27), C24(H42), C27(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H22), C4(H23), C5(H24), C15(H16), C20(H35), C21(H36), C22(H37), C33(H8),
 C34(H7), C35(H6), C36(H5), C37(H4), C39(H14), C40(H13), C41(H12), C42(H11),
 C43(H10), C45(H1S), C46(H6S), C47(H5S), C48(H4S), C49(H3S)
3.c Idealised Me refined as rotating group:
 C8(H32A,H32B,H32C), C9(H31A,H31B,H31C), C11(H28A,H28B,H28C), C12(H29A,H29B,
 H29C), C13(H19A,H19B,H19C), C17(H18A,H18B,H18C), C25(H43A,H43B,H43C), C26(H44A,
 H44B,H44C), C28(H41A,H41B,H41C), C29(H40A,H40B,H40C), C50(H7S1,H7S2,H7S3)
;
_olex2_submission_original_sample_id LD361
_olex2_submission_special_instructions 'No special instructions were received'
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'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.38390(3) 0.97192(3) 0.53054(2) 0.01684(10) Uani 1 1 d . . . .
N1 N 0.33638(7) 0.97568(8) 0.62287(6) 0.0190(2) Uani 1 1 d . . . .
C1 C 0.38128(9) 1.03022(10) 0.68478(7) 0.0217(3) Uani 1 1 d . . . .
C2 C 0.45138(9) 0.99147(10) 0.73889(8) 0.0250(3) Uani 1 1 d . . . .
N3 N 0.59410(7) 0.76127(8) 0.54171(6) 0.0207(2) Uani 1 1 d . . . .
C3 C 0.48980(10) 1.04705(12) 0.79846(9) 0.0333(3) Uani 1 1 d . . . .
H22 H 0.5360 1.0215 0.8362 0.040 Uiso 1 1 calc R . . .
N4 N 0.62988(7) 0.83302(8) 0.51392(6) 0.0221(2) Uani 1 1 d . . . .
C4 C 0.46261(11) 1.13800(12) 0.80406(9) 0.0369(4) Uani 1 1 d . . . .
H23 H 0.4897 1.1743 0.8453 0.044 Uiso 1 1 calc R . . .
N5 N 0.57337(7) 0.90387(8) 0.51089(6) 0.0194(2) Uani 1 1 d . . . .
C5 C 0.39581(11) 1.17618(11) 0.74946(9) 0.0333(4) Uani 1 1 d . . . .
H24 H 0.3781 1.2394 0.7532 0.040 Uiso 1 1 calc R . . .
C6 C 0.35374(9) 1.12376(10) 0.68894(8) 0.0253(3) Uani 1 1 d . . . .
C7 C 0.48658(9) 0.89279(11) 0.73451(8) 0.0275(3) Uani 1 1 d . . . .
H30 H 0.4481 0.8620 0.6906 0.033 Uiso 1 1 calc R . . .
C8 C 0.48309(12) 0.83310(13) 0.80009(10) 0.0405(4) Uani 1 1 d . . . .
H32A H 0.5239 0.8595 0.8434 0.061 Uiso 1 1 calc GR . . .
H32B H 0.5016 0.7689 0.7929 0.061 Uiso 1 1 calc GR . . .
H32C H 0.4215 0.8327 0.8060 0.061 Uiso 1 1 calc GR . . .
C9 C 0.58331(10) 0.89602(13) 0.72660(9) 0.0361(4) Uani 1 1 d . . . .
H31A H 0.5853 0.9330 0.6840 0.054 Uiso 1 1 calc GR . . .
H31B H 0.6042 0.8322 0.7212 0.054 Uiso 1 1 calc GR . . .
H31C H 0.6224 0.9249 0.7696 0.054 Uiso 1 1 calc GR . . .
C10 C 0.27922(10) 1.16619(11) 0.63008(8) 0.0292(3) Uani 1 1 d . . . .
H27 H 0.2794 1.1332 0.5841 0.035 Uiso 1 1 calc R . . .
C11 C 0.29362(14) 1.27045(12) 0.61857(10) 0.0424(4) Uani 1 1 d . . . .
H28A H 0.2839 1.3061 0.6596 0.064 Uiso 1 1 calc GR . . .
H28B H 0.2509 1.2914 0.5743 0.064 Uiso 1 1 calc GR . . .
H28C H 0.3552 1.2806 0.6144 0.064 Uiso 1 1 calc GR . . .
C12 C 0.18686(11) 1.15025(14) 0.64444(11) 0.0436(4) Uani 1 1 d . . . .
H29A H 0.1748 1.0829 0.6449 0.065 Uiso 1 1 calc GR . . .
H29B H 0.1405 1.1803 0.6064 0.065 Uiso 1 1 calc GR . . .
H29C H 0.1860 1.1774 0.6912 0.065 Uiso 1 1 calc GR . . .
C13 C 0.24838(9) 0.90763(11) 0.70231(8) 0.0279(3) Uani 1 1 d . . . .
H19A H 0.2827 0.8537 0.7263 0.042 Uiso 1 1 calc GR . . .
H19B H 0.1839 0.8960 0.6958 0.042 Uiso 1 1 calc GR . . .
H19C H 0.2659 0.9637 0.7320 0.042 Uiso 1 1 calc GR . . .
C14 C 0.26786(8) 0.92232(10) 0.62941(7) 0.0208(3) Uani 1 1 d . . . .
C15 C 0.20925(8) 0.87507(10) 0.57207(7) 0.0213(3) Uani 1 1 d . . . .
H16 H 0.1693 0.8322 0.5858 0.026 Uiso 1 1 calc R . . .
C16 C 0.20090(8) 0.88168(10) 0.49788(8) 0.0212(3) Uani 1 1 d . . . .
C17 C 0.12129(10) 0.82976(12) 0.45086(9) 0.0321(3) Uani 1 1 d . . . .
H18A H 0.0652 0.8566 0.4576 0.048 Uiso 1 1 calc GR . . .
H18B H 0.1247 0.7634 0.4644 0.048 Uiso 1 1 calc GR . . .
H18C H 0.1225 0.8357 0.4002 0.048 Uiso 1 1 calc GR . . .
C18 C 0.23171(8) 0.94811(10) 0.39307(7) 0.0214(3) Uani 1 1 d . . . .
C19 C 0.27515(9) 0.90189(10) 0.34629(8) 0.0233(3) Uani 1 1 d . . . .
C20 C 0.25361(10) 0.92771(12) 0.27405(8) 0.0307(3) Uani 1 1 d . . . .
H35 H 0.2821 0.8966 0.2419 0.037 Uiso 1 1 calc R . . .
C21 C 0.19193(10) 0.99735(13) 0.24799(9) 0.0359(4) Uani 1 1 d . . . .
H36 H 0.1793 1.0152 0.1987 0.043 Uiso 1 1 calc R . . .
C22 C 0.14853(10) 1.04104(12) 0.29391(9) 0.0337(4) Uani 1 1 d . . . .
H37 H 0.1059 1.0889 0.2756 0.040 Uiso 1 1 calc R . . .
C23 C 0.16556(9) 1.01681(11) 0.36637(8) 0.0265(3) Uani 1 1 d . . . .
C24 C 0.34024(9) 0.82209(10) 0.37257(8) 0.0261(3) Uani 1 1 d . . . .
H42 H 0.3584 0.8251 0.4264 0.031 Uiso 1 1 calc R . . .
C25 C 0.42534(12) 0.82801(16) 0.34652(11) 0.0524(5) Uani 1 1 d . . . .
H43A H 0.4105 0.8189 0.2942 0.079 Uiso 1 1 calc GR . . .
H43B H 0.4675 0.7792 0.3700 0.079 Uiso 1 1 calc GR . . .
H43C H 0.4531 0.8897 0.3585 0.079 Uiso 1 1 calc GR . . .
C26 C 0.29456(14) 0.72782(14) 0.35174(14) 0.0594(6) Uani 1 1 d . . . .
H44A H 0.2413 0.7232 0.3710 0.089 Uiso 1 1 calc GR . . .
H44B H 0.3367 0.6773 0.3718 0.089 Uiso 1 1 calc GR . . .
H44C H 0.2763 0.7223 0.2991 0.089 Uiso 1 1 calc GR . . .
C27 C 0.11030(9) 1.06173(12) 0.41309(9) 0.0326(3) Uani 1 1 d . . . .
H39 H 0.1264 1.0302 0.4612 0.039 Uiso 1 1 calc R . . .
C28 C 0.13027(12) 1.16604(13) 0.42491(11) 0.0449(4) Uani 1 1 d . . . .
H41A H 0.1943 1.1748 0.4484 0.067 Uiso 1 1 calc GR . . .
H41B H 0.0939 1.1919 0.4556 0.067 Uiso 1 1 calc GR . . .
H41C H 0.1155 1.1984 0.3783 0.067 Uiso 1 1 calc GR . . .
C29 C 0.00938(10) 1.04702(15) 0.37990(12) 0.0499(5) Uani 1 1 d . . . .
H40A H -0.0095 1.0839 0.3356 0.075 Uiso 1 1 calc GR . . .
H40B H -0.0245 1.0672 0.4142 0.075 Uiso 1 1 calc GR . . .
H40C H -0.0023 0.9805 0.3687 0.075 Uiso 1 1 calc GR . . .
C30 C 0.49918(8) 0.87995(9) 0.53642(7) 0.0193(3) Uani 1 1 d . . . .
C31 C 0.51470(8) 0.78643(9) 0.55666(7) 0.0196(3) Uani 1 1 d . . . .
C32 C 0.46628(9) 0.72251(9) 0.59417(8) 0.0218(3) Uani 1 1 d . . . .
C33 C 0.51158(10) 0.66315(11) 0.64932(8) 0.0280(3) Uani 1 1 d . . . .
H8 H 0.5755 0.6607 0.6615 0.034 Uiso 1 1 calc R . . .
C34 C 0.46422(11) 0.60787(12) 0.68636(9) 0.0356(4) Uani 1 1 d . . . .
H7 H 0.4958 0.5672 0.7234 0.043 Uiso 1 1 calc R . . .
C35 C 0.37125(12) 0.61141(12) 0.66984(10) 0.0376(4) Uani 1 1 d . . . .
H6 H 0.3389 0.5736 0.6955 0.045 Uiso 1 1 calc R . . .
C36 C 0.32601(10) 0.67030(11) 0.61588(9) 0.0329(4) Uani 1 1 d . . . .
H5 H 0.2622 0.6736 0.6047 0.039 Uiso 1 1 calc R . . .
C37 C 0.37278(9) 0.72488(10) 0.57765(9) 0.0263(3) Uani 1 1 d . . . .
H4 H 0.3406 0.7642 0.5399 0.032 Uiso 1 1 calc R . . .
C38 C 0.63339(9) 0.66991(10) 0.54205(8) 0.0240(3) Uani 1 1 d . . . .
C39 C 0.71864(10) 0.65339(12) 0.58433(9) 0.0323(3) Uani 1 1 d . . . .
H14 H 0.7509 0.7010 0.6148 0.039 Uiso 1 1 calc R . . .
C40 C 0.75663(12) 0.56536(14) 0.58143(10) 0.0435(4) Uani 1 1 d . . . .
H13 H 0.8156 0.5527 0.6100 0.052 Uiso 1 1 calc R . . .
C41 C 0.70940(13) 0.49655(12) 0.53749(11) 0.0451(5) Uani 1 1 d . . . .
H12 H 0.7360 0.4368 0.5357 0.054 Uiso 1 1 calc R . . .
C42 C 0.62388(12) 0.51389(12) 0.49616(11) 0.0405(4) Uani 1 1 d . . . .
H11 H 0.5911 0.4659 0.4664 0.049 Uiso 1 1 calc R . . .
C43 C 0.58536(10) 0.60145(11) 0.49785(9) 0.0314(3) Uani 1 1 d . . . .
H10 H 0.5266 0.6141 0.4689 0.038 Uiso 1 1 calc R . . .
C44 C 0.4411(3) 0.9932(3) 0.9603(2) 0.0353(8) Uani 0.5 1 d . P A -1
C45 C 0.4944(4) 0.9169(4) 0.9858(3) 0.0387(11) Uani 0.5 1 d . P A -1
H1S H 0.4726 0.8557 0.9719 0.046 Uiso 0.5 1 calc R P A -1
C46 C 0.5789(4) 0.9283(4) 1.0312(3) 0.0538(12) Uani 0.5 1 d . P A -1
H6S H 0.6153 0.8750 1.0478 0.065 Uiso 0.5 1 calc R P A -1
C47 C 0.6107(4) 1.0157(4) 1.0522(3) 0.0562(13) Uani 0.5 1 d . P A -1
H5S H 0.6689 1.0233 1.0837 0.067 Uiso 0.5 1 calc R P A -1
C48 C 0.5587(4) 1.0924(4) 1.0279(3) 0.0559(14) Uani 0.5 1 d . P A -1
H4S H 0.5810 1.1533 1.0424 0.067 Uiso 0.5 1 calc R P A -1
C49 C 0.4741(5) 1.0817(4) 0.9824(3) 0.0420(12) Uani 0.5 1 d . P A -1
H3S H 0.4381 1.1353 0.9660 0.050 Uiso 0.5 1 calc R P A -1
C50 C 0.3506(3) 0.9821(3) 0.9089(3) 0.0492(10) Uani 0.5 1 d . P A -1
H7S1 H 0.3447 0.9184 0.8891 0.074 Uiso 0.5 1 calc GR P A -1
H7S2 H 0.3442 1.0274 0.8695 0.074 Uiso 0.5 1 calc GR P A -1
H7S3 H 0.3036 0.9931 0.9343 0.074 Uiso 0.5 1 calc GR P A -1
N2 N 0.25814(7) 0.92831(8) 0.46892(6) 0.0196(2) Uani 1 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
N1 Mg1 N5 120.47(5) . 3_676
N1 Mg1 C30 115.19(5) . .
N1 Mg1 N2 90.93(4) . .
N5 Mg1 C30 101.51(5) 3_676 .
N2 Mg1 N5 111.59(5) . 3_676
N2 Mg1 C30 118.14(5) . .
C1 N1 Mg1 121.17(8) . .
C14 N1 Mg1 121.43(9) . .
C14 N1 C1 117.20(11) . .
C2 C1 N1 120.87(12) . .
C2 C1 C6 121.05(13) . .
C6 C1 N1 118.08(12) . .
C1 C2 C7 122.75(13) . .
C3 C2 C1 117.88(14) . .
C3 C2 C7 119.37(13) . .
N4 N3 C31 111.11(11) . .
N4 N3 C38 118.94(10) . .
C31 N3 C38 129.24(11) . .
C2 C3 H22 119.1 . .
C4 C3 C2 121.81(15) . .
C4 C3 H22 119.1 . .
N5 N4 N3 105.81(10) . .
C3 C4 H23 120.1 . .
C3 C4 C5 119.72(15) . .
C5 C4 H23 120.1 . .
N4 N5 Mg1 113.28(8) . 3_676
N4 N5 C30 112.49(11) . .
C30 N5 Mg1 134.22(9) . 3_676
C4 C5 H24 119.4 . .
C4 C5 C6 121.25(15) . .
C6 C5 H24 119.4 . .
C1 C6 C10 121.16(13) . .
C5 C6 C1 118.23(14) . .
C5 C6 C10 120.60(14) . .
C2 C7 H30 108.1 . .
C2 C7 C8 112.60(13) . .
C2 C7 C9 110.18(12) . .
C8 C7 H30 108.1 . .
C8 C7 C9 109.51(13) . .
C9 C7 H30 108.1 . .
C7 C8 H32A 109.5 . .
C7 C8 H32B 109.5 . .
C7 C8 H32C 109.5 . .
H32A C8 H32B 109.5 . .
H32A C8 H32C 109.5 . .
H32B C8 H32C 109.5 . .
C7 C9 H31A 109.5 . .
C7 C9 H31B 109.5 . .
C7 C9 H31C 109.5 . .
H31A C9 H31B 109.5 . .
H31A C9 H31C 109.5 . .
H31B C9 H31C 109.5 . .
C6 C10 H27 107.4 . .
C6 C10 C11 112.76(14) . .
C6 C10 C12 111.52(13) . .
C11 C10 H27 107.4 . .
C12 C10 H27 107.4 . .
C12 C10 C11 110.22(13) . .
C10 C11 H28A 109.5 . .
C10 C11 H28B 109.5 . .
C10 C11 H28C 109.5 . .
H28A C11 H28B 109.5 . .
H28A C11 H28C 109.5 . .
H28B C11 H28C 109.5 . .
C10 C12 H29A 109.5 . .
C10 C12 H29B 109.5 . .
C10 C12 H29C 109.5 . .
H29A C12 H29B 109.5 . .
H29A C12 H29C 109.5 . .
H29B C12 H29C 109.5 . .
H19A C13 H19B 109.5 . .
H19A C13 H19C 109.5 . .
H19B C13 H19C 109.5 . .
C14 C13 H19A 109.5 . .
C14 C13 H19B 109.5 . .
C14 C13 H19C 109.5 . .
N1 C14 C13 120.72(12) . .
N1 C14 C15 124.53(12) . .
C15 C14 C13 114.74(11) . .
C14 C15 H16 115.1 . .
C16 C15 C14 129.75(12) . .
C16 C15 H16 115.1 . .
C15 C16 C17 115.13(12) . .
N2 C16 C15 123.88(12) . .
N2 C16 C17 120.98(12) . .
C16 C17 H18A 109.5 . .
C16 C17 H18B 109.5 . .
C16 C17 H18C 109.5 . .
H18A C17 H18B 109.5 . .
H18A C17 H18C 109.5 . .
H18B C17 H18C 109.5 . .
C19 C18 C23 120.48(13) . .
C19 C18 N2 119.61(12) . .
C23 C18 N2 119.84(12) . .
C18 C19 C24 121.25(12) . .
C20 C19 C18 118.55(13) . .
C20 C19 C24 120.12(13) . .
C19 C20 H35 119.3 . .
C21 C20 C19 121.46(15) . .
C21 C20 H35 119.3 . .
C20 C21 H36 120.2 . .
C20 C21 C22 119.57(15) . .
C22 C21 H36 120.2 . .
C21 C22 H37 119.2 . .
C21 C22 C23 121.69(15) . .
C23 C22 H37 119.2 . .
C18 C23 C27 122.43(13) . .
C22 C23 C18 118.15(14) . .
C22 C23 C27 119.38(13) . .
C19 C24 H42 107.4 . .
C19 C24 C26 110.84(13) . .
C25 C24 C19 113.57(13) . .
C25 C24 H42 107.4 . .
C25 C24 C26 109.96(15) . .
C26 C24 H42 107.4 . .
C24 C25 H43A 109.5 . .
C24 C25 H43B 109.5 . .
C24 C25 H43C 109.5 . .
H43A C25 H43B 109.5 . .
H43A C25 H43C 109.5 . .
H43B C25 H43C 109.5 . .
C24 C26 H44A 109.5 . .
C24 C26 H44B 109.5 . .
C24 C26 H44C 109.5 . .
H44A C26 H44B 109.5 . .
H44A C26 H44C 109.5 . .
H44B C26 H44C 109.5 . .
C23 C27 H39 108.0 . .
C23 C27 C28 112.19(14) . .
C23 C27 C29 110.67(14) . .
C28 C27 H39 108.0 . .
C28 C27 C29 109.84(14) . .
C29 C27 H39 108.0 . .
C27 C28 H41A 109.5 . .
C27 C28 H41B 109.5 . .
C27 C28 H41C 109.5 . .
H41A C28 H41B 109.5 . .
H41A C28 H41C 109.5 . .
H41B C28 H41C 109.5 . .
C27 C29 H40A 109.5 . .
C27 C29 H40B 109.5 . .
C27 C29 H40C 109.5 . .
H40A C29 H40B 109.5 . .
H40A C29 H40C 109.5 . .
H40B C29 H40C 109.5 . .
N5 C30 Mg1 123.99(9) . .
N5 C30 C31 103.62(11) . .
C31 C30 Mg1 132.04(9) . .
N3 C31 C30 106.96(11) . .
N3 C31 C32 121.68(12) . .
C30 C31 C32 131.07(11) . .
C33 C32 C31 121.94(12) . .
C37 C32 C31 119.52(13) . .
C37 C32 C33 118.42(12) . .
C32 C33 H8 119.7 . .
C34 C33 C32 120.58(14) . .
C34 C33 H8 119.7 . .
C33 C34 H7 119.8 . .
C35 C34 C33 120.48(15) . .
C35 C34 H7 119.8 . .
C34 C35 H6 120.3 . .
C36 C35 C34 119.35(14) . .
C36 C35 H6 120.3 . .
C35 C36 H5 119.7 . .
C35 C36 C37 120.62(14) . .
C37 C36 H5 119.7 . .
C32 C37 H4 119.7 . .
C36 C37 C32 120.54(14) . .
C36 C37 H4 119.7 . .
C39 C38 N3 119.65(14) . .
C39 C38 C43 121.50(14) . .
C43 C38 N3 118.82(13) . .
C38 C39 H14 120.7 . .
C38 C39 C40 118.52(17) . .
C40 C39 H14 120.7 . .
C39 C40 H13 119.8 . .
C41 C40 C39 120.49(16) . .
C41 C40 H13 119.8 . .
C40 C41 H12 119.9 . .
C42 C41 C40 120.26(15) . .
C42 C41 H12 119.9 . .
C41 C42 H11 120.0 . .
C41 C42 C43 119.99(18) . .
C43 C42 H11 120.0 . .
C38 C43 C42 119.22(16) . .
C38 C43 H10 120.4 . .
C42 C43 H10 120.4 . .
C45 C44 C49 118.3(4) . .
C45 C44 C50 121.3(5) . .
C49 C44 C50 120.4(5) . .
C44 C45 H1S 119.6 . .
C44 C45 C46 120.8(5) . .
C46 C45 H1S 119.6 . .
C45 C46 H6S 119.9 . .
C47 C46 C45 120.3(6) . .
C47 C46 H6S 119.9 . .
C46 C47 H5S 120.1 . .
C46 C47 C48 119.9(5) . .
C48 C47 H5S 120.1 . .
C47 C48 H4S 119.9 . .
C47 C48 C49 120.2(5) . .
C49 C48 H4S 119.9 . .
C44 C49 H3S 119.7 . .
C48 C49 C44 120.5(6) . .
C48 C49 H3S 119.7 . .
C44 C50 H7S1 109.5 . .
C44 C50 H7S2 109.5 . .
C44 C50 H7S3 109.5 . .
H7S1 C50 H7S2 109.5 . .
H7S1 C50 H7S3 109.5 . .
H7S2 C50 H7S3 109.5 . .
C16 N2 Mg1 121.80(9) . .
C16 N2 C18 118.26(11) . .
C18 N2 Mg1 119.93(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.0785(11) .
Mg1 N5 2.1139(12) 3_676
Mg1 C30 2.1838(13) .
Mg1 N2 2.0882(11) .
N1 C1 1.4412(17) .
N1 C14 1.3303(16) .
C1 C2 1.406(2) .
C1 C6 1.409(2) .
C2 C3 1.394(2) .
C2 C7 1.519(2) .
N3 N4 1.3351(15) .
N3 C31 1.3689(15) .
N3 C38 1.4364(17) .
C3 H22 0.9500 .
C3 C4 1.376(2) .
N4 N5 1.3245(15) .
C4 H23 0.9500 .
C4 C5 1.379(2) .
N5 Mg1 2.1139(12) 3_676
N5 C30 1.3911(15) .
C5 H24 0.9500 .
C5 C6 1.395(2) .
C6 C10 1.516(2) .
C7 H30 1.0000 .
C7 C8 1.531(2) .
C7 C9 1.531(2) .
C8 H32A 0.9800 .
C8 H32B 0.9800 .
C8 H32C 0.9800 .
C9 H31A 0.9800 .
C9 H31B 0.9800 .
C9 H31C 0.9800 .
C10 H27 1.0000 .
C10 C11 1.529(2) .
C10 C12 1.528(2) .
C11 H28A 0.9800 .
C11 H28B 0.9800 .
C11 H28C 0.9800 .
C12 H29A 0.9800 .
C12 H29B 0.9800 .
C12 H29C 0.9800 .
C13 H19A 0.9800 .
C13 H19B 0.9800 .
C13 H19C 0.9800 .
C13 C14 1.5157(19) .
C14 C15 1.4051(19) .
C15 H16 0.9500 .
C15 C16 1.3986(19) .
C16 C17 1.5166(19) .
C16 N2 1.3305(16) .
C17 H18A 0.9800 .
C17 H18B 0.9800 .
C17 H18C 0.9800 .
C18 C19 1.4093(19) .
C18 C23 1.4118(19) .
C18 N2 1.4356(17) .
C19 C20 1.390(2) .
C19 C24 1.515(2) .
C20 H35 0.9500 .
C20 C21 1.377(2) .
C21 H36 0.9500 .
C21 C22 1.380(2) .
C22 H37 0.9500 .
C22 C23 1.391(2) .
C23 C27 1.522(2) .
C24 H42 1.0000 .
C24 C25 1.514(2) .
C24 C26 1.524(2) .
C25 H43A 0.9800 .
C25 H43B 0.9800 .
C25 H43C 0.9800 .
C26 H44A 0.9800 .
C26 H44B 0.9800 .
C26 H44C 0.9800 .
C27 H39 1.0000 .
C27 C28 1.526(2) .
C27 C29 1.534(2) .
C28 H41A 0.9800 .
C28 H41B 0.9800 .
C28 H41C 0.9800 .
C29 H40A 0.9800 .
C29 H40B 0.9800 .
C29 H40C 0.9800 .
C30 C31 1.3941(19) .
C31 C32 1.4739(18) .
C32 C33 1.396(2) .
C32 C37 1.3902(19) .
C33 H8 0.9500 .
C33 C34 1.384(2) .
C34 H7 0.9500 .
C34 C35 1.383(2) .
C35 H6 0.9500 .
C35 C36 1.377(2) .
C36 H5 0.9500 .
C36 C37 1.388(2) .
C37 H4 0.9500 .
C38 C39 1.375(2) .
C38 C43 1.379(2) .
C39 H14 0.9500 .
C39 C40 1.393(2) .
C40 H13 0.9500 .
C40 C41 1.376(3) .
C41 H12 0.9500 .
C41 C42 1.374(3) .
C42 H11 0.9500 .
C42 C43 1.387(2) .
C43 H10 0.9500 .
C44 C45 1.375(6) .
C44 C49 1.387(7) .
C44 C50 1.496(6) .
C45 H1S 0.9500 .
C45 C46 1.378(7) .
C46 H6S 0.9500 .
C46 C47 1.364(8) .
C47 H5S 0.9500 .
C47 C48 1.365(8) .
C48 H4S 0.9500 .
C48 C49 1.379(7) .
C49 H3S 0.9500 .
C50 H7S1 0.9800 .
C50 H7S2 0.9800 .
C50 H7S3 0.9800 .
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
Mg1 N1 C1 C2 -88.81(14) . .
Mg1 N1 C1 C6 90.30(12) . .
Mg1 N1 C14 C13 165.01(10) . .
Mg1 N1 C14 C15 -14.33(18) . .
Mg1 N5 C30 Mg1 7.18(18) 3_676 .
Mg1 N5 C30 C31 -178.83(10) 3_676 .
Mg1 C30 C31 N3 172.73(10) . .
Mg1 C30 C31 C32 -13.5(2) . .
N1 C1 C2 C3 -177.87(12) . .
N1 C1 C2 C7 2.52(19) . .
N1 C1 C6 C5 178.75(12) . .
N1 C1 C6 C10 -0.12(18) . .
N1 C14 C15 C16 -9.2(2) . .
C1 N1 C14 C13 -9.81(18) . .
C1 N1 C14 C15 170.86(12) . .
C1 C2 C3 C4 -1.8(2) . .
C1 C2 C7 C8 -124.34(15) . .
C1 C2 C7 C9 113.08(15) . .
C1 C6 C10 C11 -146.48(13) . .
C1 C6 C10 C12 88.89(16) . .
C2 C1 C6 C5 -2.14(19) . .
C2 C1 C6 C10 178.99(12) . .
C2 C3 C4 C5 -0.3(2) . .
N3 N4 N5 Mg1 179.26(8) . 3_676
N3 N4 N5 C30 -0.20(15) . .
N3 C31 C32 C33 36.8(2) . .
N3 C31 C32 C37 -147.27(14) . .
N3 C38 C39 C40 -177.39(13) . .
N3 C38 C43 C42 178.03(13) . .
C3 C2 C7 C8 56.05(18) . .
C3 C2 C7 C9 -66.52(18) . .
C3 C4 C5 C6 1.2(2) . .
N4 N3 C31 C30 0.48(15) . .
N4 N3 C31 C32 -174.03(12) . .
N4 N3 C38 C39 66.87(18) . .
N4 N3 C38 C43 -111.06(14) . .
N4 N5 C30 Mg1 -173.51(9) . .
N4 N5 C30 C31 0.48(15) . .
C4 C5 C6 C1 0.0(2) . .
C4 C5 C6 C10 178.83(14) . .
N5 C30 C31 N3 -0.55(14) . .
N5 C30 C31 C32 173.24(14) . .
C5 C6 C10 C11 34.67(18) . .
C5 C6 C10 C12 -89.96(17) . .
C6 C1 C2 C3 3.1(2) . .
C6 C1 C2 C7 -176.56(12) . .
C7 C2 C3 C4 177.78(14) . .
C13 C14 C15 C16 171.48(14) . .
C14 N1 C1 C2 86.02(15) . .
C14 N1 C1 C6 -94.87(15) . .
C14 C15 C16 C17 -171.93(14) . .
C14 C15 C16 N2 9.0(2) . .
C15 C16 N2 Mg1 14.43(18) . .
C15 C16 N2 C18 -165.90(13) . .
C17 C16 N2 Mg1 -164.54(10) . .
C17 C16 N2 C18 15.13(19) . .
C18 C19 C20 C21 0.6(2) . .
C18 C19 C24 C25 -135.88(15) . .
C18 C19 C24 C26 99.76(17) . .
C18 C23 C27 C28 114.37(16) . .
C18 C23 C27 C29 -122.56(16) . .
C19 C18 C23 C22 -3.6(2) . .
C19 C18 C23 C27 173.85(13) . .
C19 C18 N2 Mg1 69.36(15) . .
C19 C18 N2 C16 -110.31(14) . .
C19 C20 C21 C22 -1.8(2) . .
C20 C19 C24 C25 47.5(2) . .
C20 C19 C24 C26 -76.88(18) . .
C20 C21 C22 C23 0.2(2) . .
C21 C22 C23 C18 2.5(2) . .
C21 C22 C23 C27 -175.08(14) . .
C22 C23 C27 C28 -68.20(18) . .
C22 C23 C27 C29 54.9(2) . .
C23 C18 C19 C20 2.1(2) . .
C23 C18 C19 C24 -174.55(12) . .
C23 C18 N2 Mg1 -107.62(12) . .
C23 C18 N2 C16 72.71(17) . .
C24 C19 C20 C21 177.31(14) . .
C30 C31 C32 C33 -136.25(16) . .
C30 C31 C32 C37 39.7(2) . .
C31 N3 N4 N5 -0.18(15) . .
C31 N3 C38 C39 -123.78(16) . .
C31 N3 C38 C43 58.3(2) . .
C31 C32 C33 C34 176.22(14) . .
C31 C32 C37 C36 -175.28(14) . .
C32 C33 C34 C35 -0.8(2) . .
C33 C32 C37 C36 0.8(2) . .
C33 C34 C35 C36 0.2(3) . .
C34 C35 C36 C37 0.8(3) . .
C35 C36 C37 C32 -1.4(2) . .
C37 C32 C33 C34 0.2(2) . .
C38 N3 N4 N5 170.99(12) . .
C38 N3 C31 C30 -169.53(13) . .
C38 N3 C31 C32 16.0(2) . .
C38 C39 C40 C41 -0.4(2) . .
C39 C38 C43 C42 0.1(2) . .
C39 C40 C41 C42 -0.3(3) . .
C40 C41 C42 C43 0.9(3) . .
C41 C42 C43 C38 -0.9(2) . .
C43 C38 C39 C40 0.5(2) . .
C44 C45 C46 C47 0.8(7) . .
C45 C44 C49 C48 0.9(7) . .
C45 C46 C47 C48 -0.4(7) . .
C46 C47 C48 C49 0.3(7) . .
C47 C48 C49 C44 -0.6(7) . .
C49 C44 C45 C46 -1.1(7) . .
C50 C44 C45 C46 177.7(4) . .
C50 C44 C49 C48 -177.8(4) . .
N2 C18 C19 C20 -174.83(12) . .
N2 C18 C19 C24 8.49(19) . .
N2 C18 C23 C22 173.35(12) . .
N2 C18 C23 C27 -9.2(2) . .
