#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/94/7009469.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_7009469
loop_
_publ_author_name
'Bailey, Philip J.'
'Dick, Caroline M. E.'
'Fabre, Sylvie'
'Parsons, Simon'
_publ_section_title
;
 Synthesis and characterisation of magnesium methyl complexes with
 monoanionic chelating nitrogen donor ligands and their reaction with
 dioxygen
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1655
_journal_paper_doi               10.1039/b001316l
_journal_year                    2000
_chemical_formula_moiety         '[Mg2(mu-Me)2L2]'
_chemical_formula_sum            'C60 H88 Mg2 N4'
_chemical_formula_weight         913.96
_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                 108.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.068(5)
_cell_length_b                   14.903(7)
_cell_length_c                   14.110(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     2813(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4881
_diffrn_reflns_theta_full        70.23
_diffrn_reflns_theta_max         70.23
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        +/-1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1225P)²+1.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                3228
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001316l.txt
_cod_data_source_block           sfa84b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009469
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 0.45491(7) 0.06369(6) 0.04763(7) 0.0339(3) Uani 0.929(3) 1 d P . 1
C1M C 0.4388(2) 0.0484(2) -0.1185(2) 0.0437(7) Uani 0.929(3) 1 d P . 1
H1M1 H 0.4848 0.0487 -0.1575 0.066 Uiso 0.929(3) 1 d PR . 1
H1M2 H 0.4188 0.1085 -0.1092 0.066 Uiso 0.929(3) 1 d PR . 1
H1M3 H 0.3810 0.0121 -0.1516 0.066 Uiso 0.929(3) 1 d PR . 1
N1 N 0.48926(19) 0.19454(17) 0.09654(19) 0.0416(6) Uani 0.929(3) 1 d P . 1
C11 C 0.5893(3) 0.2309(2) 0.1241(3) 0.0529(9) Uani 0.929(3) 1 d P . 1
C12 C 0.6505(3) 0.2179(3) 0.2231(3) 0.0634(10) Uani 0.929(3) 1 d P . 1
C13 C 0.7442(4) 0.2590(5) 0.2508(4) 0.0855(16) Uani 0.929(3) 1 d P . 1
H13 H 0.7857 0.2545 0.3172 0.103 Uiso 0.929(3) 1 calc PR . 1
C14 C 0.7769(4) 0.3058(4) 0.1833(5) 0.1038(19) Uani 0.929(3) 1 d P . 1
H14 H 0.8411 0.3313 0.2035 0.125 Uiso 0.929(3) 1 calc PR . 1
C15 C 0.7178(4) 0.3157(4) 0.0873(4) 0.0932(16) Uani 0.929(3) 1 d P . 1
H15 H 0.7423 0.3475 0.0422 0.112 Uiso 0.929(3) 1 calc PR . 1
C16 C 0.6215(3) 0.2798(3) 0.0544(3) 0.0674(11) Uani 0.929(3) 1 d P . 1
C17 C 0.6150(3) 0.1664(3) 0.2979(3) 0.0699(12) Uani 0.929(3) 1 d P . 1
H17 H 0.5584 0.1283 0.2600 0.084 Uiso 0.929(3) 1 calc PR . 1
C18 C 0.5763(4) 0.2292(4) 0.3623(4) 0.0964(17) Uani 0.929(3) 1 d P . 1
H18A H 0.5532 0.1943 0.4089 0.145 Uiso 0.929(3) 1 calc PR . 1
H18B H 0.5214 0.2644 0.3203 0.145 Uiso 0.929(3) 1 calc PR . 1
H18C H 0.6297 0.2689 0.3989 0.145 Uiso 0.929(3) 1 calc PR . 1
C19 C 0.6942(4) 0.1047(4) 0.3640(4) 0.0991(17) Uani 0.929(3) 1 d P . 1
H19A H 0.6665 0.0729 0.4094 0.149 Uiso 0.929(3) 1 calc PR . 1
H19B H 0.7512 0.1401 0.4019 0.149 Uiso 0.929(3) 1 calc PR . 1
H19C H 0.7154 0.0618 0.3229 0.149 Uiso 0.929(3) 1 calc PR . 1
C20 C 0.5546(4) 0.2981(3) -0.0521(3) 0.0756(12) Uani 0.929(3) 1 d P . 1
H20 H 0.4877 0.2722 -0.0603 0.091 Uiso 0.929(3) 1 calc PR . 1
C21 C 0.5955(5) 0.2567(4) -0.1272(5) 0.0997(18) Uani 0.929(3) 1 d P . 1
H21A H 0.5513 0.2694 -0.1936 0.149 Uiso 0.929(3) 1 calc PR . 1
H21B H 0.6008 0.1923 -0.1170 0.149 Uiso 0.929(3) 1 calc PR . 1
H21C H 0.6612 0.2813 -0.1199 0.149 Uiso 0.929(3) 1 calc PR . 1
C22 C 0.5421(6) 0.4003(4) -0.0782(5) 0.120(2) Uani 0.929(3) 1 d P . 1
H22A H 0.4979 0.4078 -0.1457 0.180 Uiso 0.929(3) 1 calc PR . 1
H22B H 0.6069 0.4262 -0.0728 0.180 Uiso 0.929(3) 1 calc PR . 1
H22C H 0.5138 0.4305 -0.0322 0.180 Uiso 0.929(3) 1 calc PR . 1
C2 C 0.4193(3) 0.2510(2) 0.1018(3) 0.0443(8) Uani 0.929(3) 1 d P . 1
C2M C 0.4385(3) 0.3504(2) 0.1232(3) 0.0621(10) Uani 0.929(3) 1 d P . 1
H2M1 H 0.5098 0.3607 0.1512 0.093 Uiso 0.929(3) 1 calc PR . 1
H2M2 H 0.4050 0.3698 0.1703 0.093 Uiso 0.929(3) 1 calc PR . 1
H2M3 H 0.4128 0.3841 0.0618 0.093 Uiso 0.929(3) 1 calc PR . 1
C3 C 0.3198(2) 0.2260(2) 0.0908(2) 0.0433(7) Uani 0.929(3) 1 d P . 1
H3 H 0.2740 0.2738 0.0798 0.052 Uiso 0.929(3) 1 calc PR . 1
C4 C 0.2788(2) 0.1411(2) 0.0938(2) 0.0396(7) Uani 0.929(3) 1 d P . 1
C4M C 0.1762(3) 0.1417(3) 0.1068(3) 0.0557(9) Uani 0.929(3) 1 d P . 1
H4M1 H 0.1291 0.1121 0.0504 0.083 Uiso 0.929(3) 1 calc PR . 1
H4M2 H 0.1551 0.2032 0.1107 0.083 Uiso 0.929(3) 1 calc PR . 1
H4M3 H 0.1784 0.1102 0.1676 0.083 Uiso 0.929(3) 1 calc PR . 1
N5 N 0.32455(18) 0.06414(16) 0.08727(18) 0.0371(6) Uani 0.929(3) 1 d P . 1
C51 C 0.2762(2) -0.0165(3) 0.1044(3) 0.0451(8) Uani 0.929(3) 1 d P . 1
C52 C 0.3027(3) -0.0514(3) 0.2008(3) 0.0583(10) Uani 0.929(3) 1 d P . 1
C53 C 0.2520(4) -0.1274(3) 0.2165(4) 0.0845(15) Uani 0.929(3) 1 d P . 1
H53 H 0.2676 -0.1515 0.2811 0.101 Uiso 0.929(3) 1 calc PR . 1
C54 C 0.1806(4) -0.1677(3) 0.1407(6) 0.0929(18) Uani 0.929(3) 1 d P . 1
H54 H 0.1484 -0.2195 0.1532 0.111 Uiso 0.929(3) 1 calc PR . 1
C55 C 0.1554(3) -0.1331(3) 0.0464(5) 0.0835(15) Uani 0.929(3) 1 d P . 1
H55 H 0.1064 -0.1621 -0.0054 0.100 Uiso 0.929(3) 1 calc PR . 1
C56 C 0.2008(3) -0.0560(3) 0.0256(3) 0.0616(10) Uani 0.929(3) 1 d P . 1
C57 C 0.3820(4) -0.0077(5) 0.2872(4) 0.083(2) Uani 0.929(3) 1 d P . 1
H57 H 0.4200 0.0348 0.2589 0.099 Uiso 0.929(3) 1 calc PR . 1
C58 C 0.4560(4) -0.0741(5) 0.3515(4) 0.111(2) Uani 0.929(3) 1 d P . 1
H58A H 0.5046 -0.0422 0.4048 0.167 Uiso 0.929(3) 1 calc PR . 1
H58B H 0.4900 -0.1054 0.3111 0.167 Uiso 0.929(3) 1 calc PR . 1
H58C H 0.4206 -0.1171 0.3798 0.167 Uiso 0.929(3) 1 calc PR . 1
C59 C 0.3334(5) 0.0467(5) 0.3537(4) 0.123(2) Uani 0.929(3) 1 d P . 1
H59A H 0.3852 0.0753 0.4071 0.185 Uiso 0.929(3) 1 calc PR . 1
H59B H 0.2949 0.0066 0.3819 0.185 Uiso 0.929(3) 1 calc PR . 1
H59C H 0.2896 0.0921 0.3138 0.185 Uiso 0.929(3) 1 calc PR . 1
C60 C 0.1648(3) -0.0141(4) -0.0799(4) 0.0770(15) Uani 0.929(3) 1 d P . 1
H60 H 0.1962 0.0458 -0.0763 0.092 Uiso 0.929(3) 1 calc PR . 1
C61 C 0.1976(5) -0.0686(5) -0.1500(5) 0.122(2) Uani 0.929(3) 1 d P . 1
H61A H 0.1752 -0.0411 -0.2155 0.183 Uiso 0.929(3) 1 calc PR . 1
H61B H 0.1693 -0.1283 -0.1534 0.183 Uiso 0.929(3) 1 calc PR . 1
H61C H 0.2699 -0.0725 -0.1277 0.183 Uiso 0.929(3) 1 calc PR . 1
C62 C 0.0493(3) -0.0015(4) -0.1224(4) 0.0823(13) Uani 0.929(3) 1 d P . 1
H62A H 0.0268 0.0370 -0.0781 0.123 Uiso 0.929(3) 1 calc PR . 1
H62B H 0.0168 -0.0594 -0.1275 0.123 Uiso 0.929(3) 1 calc PR . 1
H62C H 0.0326 0.0259 -0.1879 0.123 Uiso 0.929(3) 1 calc PR . 1
Mg1' Mg 0.4538(6) -0.0632(5) 0.0484(5) 0.035(4) Uani 0.071(3) 1 d P . 2
C1M' C 0.5827(6) 0.0199(5) 0.1510(5) 0.15(4) Uiso 0.071(3) 1 d PR . 2
H1M4 H 0.6492 0.0411 0.1555 0.232 Uiso 0.071(3) 1 d PR . 2
H1M5 H 0.5864 -0.0355 0.1862 0.232 Uiso 0.071(3) 1 d PR . 2
H1M6 H 0.5496 0.0654 0.1798 0.232 Uiso 0.071(3) 1 d PR . 2
N1' N 0.4886(6) -0.1963(5) 0.0921(5) 0.031(7) Uiso 0.071(3) 1 d PR . 2
C11' C 0.5898(6) -0.2293(5) 0.1289(5) 0.057(12) Uiso 0.071(3) 1 d PR . 2
C12' C 0.6209(6) -0.2887(5) 0.0653(5) 0.083(17) Uiso 0.071(3) 1 d PR . 2
C13' C 0.7215(6) -0.3114(5) 0.0964(5) 0.064(13) Uiso 0.071(3) 1 d PR . 2
H13' H 0.7504 -0.3359 0.0503 0.077 Uiso 0.071(3) 1 calc PR . 2
C14' C 0.7795(6) -0.2987(5) 0.1931(5) 0.077(16) Uiso 0.071(3) 1 d PR . 2
H14' H 0.8477 -0.3138 0.2120 0.092 Uiso 0.071(3) 1 calc PR . 2
C15' C 0.7391(6) -0.2636(5) 0.2645(5) 0.07(3) Uiso 0.071(3) 1 d PR . 2
H15' H 0.7693 -0.2735 0.3330 0.089 Uiso 0.071(3) 1 calc PR . 2
C16' C 0.6508(6) -0.2125(5) 0.2281(5) 0.037(9) Uiso 0.071(3) 1 d PR . 2
C17' C 0.5598(6) -0.2944(5) -0.0425(5) 0.079(16) Uiso 0.071(3) 1 d PR . 2
H17' H 0.4967 -0.2618 -0.0495 0.095 Uiso 0.071(3) 1 calc PR . 2
C18' C 0.5311(6) -0.3909(5) -0.0762(5) 0.066(14) Uiso 0.071(3) 1 d PR . 2
H18D H 0.4918 -0.3912 -0.1461 0.099 Uiso 0.071(3) 1 calc PR . 2
H18E H 0.4920 -0.4164 -0.0369 0.099 Uiso 0.071(3) 1 calc PR . 2
H18F H 0.5912 -0.4262 -0.0668 0.099 Uiso 0.071(3) 1 calc PR . 2
C19' C 0.6091(6) -0.2486(5) -0.1112(5) 0.020(12) Uiso 0.071(3) 1 d PR . 2
H19D H 0.5665 -0.2543 -0.1797 0.030 Uiso 0.071(3) 1 calc PR . 2
H19E H 0.6732 -0.2765 -0.1040 0.030 Uiso 0.071(3) 1 calc PR . 2
H19F H 0.6190 -0.1855 -0.0938 0.030 Uiso 0.071(3) 1 calc PR . 2
C20' C 0.6131(6) -0.1589(5) 0.3007(5) 0.069(14) Uiso 0.071(3) 1 d PR . 2
H20' H 0.5599 -0.1183 0.2611 0.083 Uiso 0.071(3) 1 calc PR . 2
C21' C 0.6922(6) -0.1023(5) 0.3687(5) 0.091(19) Uiso 0.071(3) 1 d PR . 2
H21D H 0.6644 -0.0695 0.4134 0.136 Uiso 0.071(3) 1 calc PR . 2
H21E H 0.7173 -0.0602 0.3298 0.136 Uiso 0.071(3) 1 calc PR . 2
H21F H 0.7464 -0.1402 0.4073 0.136 Uiso 0.071(3) 1 calc PR . 2
C22' C 0.5674(6) -0.2178(5) 0.3669(5) 0.10(2) Uiso 0.071(3) 1 d PR . 2
H22D H 0.5153 -0.2558 0.3247 0.152 Uiso 0.071(3) 1 calc PR . 2
H22E H 0.5391 -0.1794 0.4067 0.152 Uiso 0.071(3) 1 calc PR . 2
H22F H 0.6193 -0.2551 0.4105 0.152 Uiso 0.071(3) 1 calc PR . 2
C2' C 0.4181(6) -0.2498(5) 0.0997(5) 0.057(19) Uiso 0.071(3) 1 d PR . 2
C2M' C 0.4348(6) -0.3484(5) 0.1305(5) 0.042(9) Uiso 0.071(3) 1 d PR . 2
H2M4 H 0.5043 -0.3640 0.1413 0.063 Uiso 0.071(3) 1 calc PR . 2
H2M5 H 0.3925 -0.3859 0.0781 0.063 Uiso 0.071(3) 1 calc PR . 2
H2M6 H 0.4182 -0.3578 0.1915 0.063 Uiso 0.071(3) 1 calc PR . 2
C3' C 0.3173(6) -0.2264(5) 0.0838(5) 0.046(10) Uiso 0.071(3) 1 d PR . 2
H3' H 0.2704 -0.2729 0.0623 0.055 Uiso 0.071(3) 1 calc PR . 2
C4' C 0.2789(6) -0.1425(5) 0.0961(5) 0.046(10) Uiso 0.071(3) 1 d PR . 2
C4M' C 0.1751(6) -0.1444(5) 0.1074(5) 0.07(3) Uiso 0.071(3) 1 d PR . 2
H4M4 H 0.1541 -0.0837 0.1156 0.112 Uiso 0.071(3) 1 calc PR . 2
H4M5 H 0.1762 -0.1798 0.1654 0.112 Uiso 0.071(3) 1 calc PR . 2
H4M6 H 0.1286 -0.1710 0.0484 0.112 Uiso 0.071(3) 1 calc PR . 2
N5' N 0.3224(6) -0.0648(5) 0.0863(5) 0.035(7) Uiso 0.071(3) 1 d PR . 2
C51' C 0.2742(6) 0.0151(5) 0.1064(5) 0.015(10) Uiso 0.071(3) 1 d PR . 2
C52' C 0.1949(6) 0.0517(5) 0.0301(5) 0.060(12) Uiso 0.071(3) 1 d PR . 2
C53' C 0.1469(6) 0.1273(5) 0.0504(5) 0.11(3) Uiso 0.071(3) 1 d PR . 2
H53' H 0.0957 0.1540 -0.0011 0.129 Uiso 0.071(3) 1 calc PR . 2
C54' C 0.1730(6) 0.1637(5) 0.1445(5) 0.047(13) Uiso 0.071(3) 1 d PR . 2
H54' H 0.1363 0.2119 0.1582 0.057 Uiso 0.071(3) 1 calc PR . 2
C55' C 0.2520(6) 0.1296(5) 0.2177(5) 0.11(2) Uiso 0.071(3) 1 d PR . 2
H55' H 0.2706 0.1562 0.2811 0.131 Uiso 0.071(3) 1 calc PR . 2
C56' C 0.3060(6) 0.0562(5) 0.2009(5) 0.055(11) Uiso 0.071(3) 1 d PR . 2
C57' C 0.1673(6) 0.0127(5) -0.0740(5) 0.008(7) Uiso 0.071(3) 1 d PR . 2
H57' H 0.0970 -0.0079 -0.0924 0.010 Uiso 0.071(3) 1 calc PR . 2
C58' C 0.1762(6) 0.0789(5) -0.1527(5) 0.19(5) Uiso 0.071(3) 1 d PR . 2
H58D H 0.1575 0.0496 -0.2172 0.279 Uiso 0.071(3) 1 calc PR . 2
H58E H 0.2446 0.1000 -0.1361 0.279 Uiso 0.071(3) 1 calc PR . 2
H58F H 0.1321 0.1295 -0.1550 0.279 Uiso 0.071(3) 1 calc PR . 2
C59' C 0.2332(6) -0.0690(5) -0.0751(5) 0.038(9) Uiso 0.071(3) 1 d PR . 2
H59D H 0.2151 -0.0936 -0.1420 0.057 Uiso 0.071(3) 1 calc PR . 2
H59E H 0.2233 -0.1142 -0.0296 0.057 Uiso 0.071(3) 1 calc PR . 2
H59F H 0.3028 -0.0509 -0.0545 0.057 Uiso 0.071(3) 1 calc PR . 2
C60' C 0.3766(6) 0.0070(5) 0.2939(5) 0.034(16) Uiso 0.071(3) 1 d PR . 2
H60' H 0.4136 -0.0404 0.2709 0.041 Uiso 0.071(3) 1 calc PR . 2
C61' C 0.4487(6) 0.0720(5) 0.3542(5) 0.065(13) Uiso 0.071(3) 1 d PR . 2
H61D H 0.4853 0.0994 0.3137 0.098 Uiso 0.071(3) 1 calc PR . 2
H61E H 0.4951 0.0414 0.4103 0.098 Uiso 0.071(3) 1 calc PR . 2
H61F H 0.4133 0.1180 0.3785 0.098 Uiso 0.071(3) 1 calc PR . 2
C62' C 0.3181(6) -0.0368(5) 0.3590(5) 0.11(2) Uiso 0.071(3) 1 d PR . 2
H62D H 0.2705 -0.0797 0.3193 0.160 Uiso 0.071(3) 1 calc PR . 2
H62E H 0.2828 0.0093 0.3833 0.160 Uiso 0.071(3) 1 calc PR . 2
H62F H 0.3646 -0.0673 0.4152 0.160 Uiso 0.071(3) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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 N5 92.39(10) . . ?
N1 Mg1 C1M 119.55(12) . 3_655 ?
N5 Mg1 C1M 113.72(11) . 3_655 ?
N1 Mg1 C1M 111.87(11) . . ?
N5 Mg1 C1M 117.31(12) . . ?
C1M Mg1 C1M 102.80(11) 3_655 . ?
N1 Mg1 Mg1 133.87(9) . 3_655 ?
N5 Mg1 Mg1 133.66(9) . 3_655 ?
C1M Mg1 Mg1 51.99(8) 3_655 3_655 ?
C1M Mg1 Mg1 50.82(8) . 3_655 ?
Mg1 C1M Mg1 77.20(11) 3_655 . ?
C2 N1 C11 115.4(3) . . ?
C2 N1 Mg1 121.3(2) . . ?
C11 N1 Mg1 123.3(2) . . ?
C16 C11 C12 122.3(3) . . ?
C16 C11 N1 120.3(3) . . ?
C12 C11 N1 117.4(3) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C17 121.0(4) . . ?
C11 C12 C17 122.0(3) . . ?
C14 C13 C12 121.3(5) . . ?
C15 C14 C13 121.0(5) . . ?
C14 C15 C16 121.4(5) . . ?
C15 C16 C11 117.1(4) . . ?
C15 C16 C20 119.8(4) . . ?
C11 C16 C20 123.0(3) . . ?
C12 C17 C18 111.3(4) . . ?
C12 C17 C19 113.5(4) . . ?
C18 C17 C19 109.6(4) . . ?
C21 C20 C16 111.7(4) . . ?
C21 C20 C22 106.0(4) . . ?
C16 C20 C22 113.2(4) . . ?
N1 C2 C3 124.0(3) . . ?
N1 C2 C2M 123.1(4) . . ?
C3 C2 C2M 112.9(3) . . ?
C4 C3 C2 129.9(3) . . ?
N5 C4 C3 124.5(3) . . ?
N5 C4 C4M 120.9(3) . . ?
C3 C4 C4M 114.6(3) . . ?
C4 N5 C51 116.4(3) . . ?
C4 N5 Mg1 120.5(2) . . ?
C51 N5 Mg1 123.1(2) . . ?
C52 C51 C56 121.6(4) . . ?
C52 C51 N5 118.5(3) . . ?
C56 C51 N5 119.9(3) . . ?
C53 C52 C51 117.6(4) . . ?
C53 C52 C57 120.3(4) . . ?
C51 C52 C57 122.1(3) . . ?
C54 C53 C52 121.6(5) . . ?
C53 C54 C55 120.4(4) . . ?
C54 C55 C56 121.2(5) . . ?
C55 C56 C51 117.6(4) . . ?
C55 C56 C60 120.1(4) . . ?
C51 C56 C60 122.2(4) . . ?
C58 C57 C52 113.5(6) . . ?
C58 C57 C59 109.1(4) . . ?
C52 C57 C59 110.9(5) . . ?
C61 C60 C56 110.5(5) . . ?
C61 C60 C62 108.4(4) . . ?
C56 C60 C62 114.1(4) . . ?
N5' Mg1' N1' 93.3 . . ?
N5' Mg1' C1M' 115.8 . . ?
N1' Mg1' C1M' 105.0 . . ?
N5' Mg1' C1M' 111.3(3) . 3_655 ?
N1' Mg1' C1M' 118.2(3) . 3_655 ?
C1M' Mg1' C1M' 112.1(3) . 3_655 ?
N5' Mg1' Mg1' 134.6(3) . 3_655 ?
N1' Mg1' Mg1' 131.7(3) . 3_655 ?
C1M' Mg1' Mg1' 63.9(3) . 3_655 ?
C1M' Mg1' Mg1' 48.1(2) 3_655 3_655 ?
Mg1' C1M' Mg1' 67.9(3) . 3_655 ?
C2' N1' C11' 116.9 . . ?
C2' N1' Mg1' 119.4 . . ?
C11' N1' Mg1' 123.0 . . ?
C16' C11' C12' 121.4 . . ?
C16' C11' N1' 121.6 . . ?
C12' C11' N1' 116.5 . . ?
C13' C12' C11' 115.8 . . ?
C13' C12' C17' 121.0 . . ?
C11' C12' C17' 118.9 . . ?
C14' C13' C12' 121.1 . . ?
C13' C14' C15' 121.3 . . ?
C14' C15' C16' 116.5 . . ?
C15' C16' C11' 117.4 . . ?
C15' C16' C20' 119.3 . . ?
C11' C16' C20' 121.8 . . ?
C12' C17' C19' 113.0 . . ?
C12' C17' C18' 112.5 . . ?
C19' C17' C18' 110.8 . . ?
C21' C20' C16' 112.7 . . ?
C21' C20' C22' 107.4 . . ?
C16' C20' C22' 113.8 . . ?
N1' C2' C3' 126.2 . . ?
N1' C2' C2M' 123.9 . . ?
C3' C2' C2M' 109.9 . . ?
C4' C3' C2' 127.7 . . ?
N5' C4' C3' 123.8 . . ?
N5' C4' C4M' 120.9 . . ?
C3' C4' C4M' 114.8 . . ?
C4' N5' C51' 116.0 . . ?
C4' N5' Mg1' 120.6 . . ?
C51' N5' Mg1' 123.4 . . ?
C52' C51' C56' 120.2 . . ?
C52' C51' N5' 118.8 . . ?
C56' C51' N5' 121.0 . . ?
C53' C52' C51' 118.6 . . ?
C53' C52' C57' 121.1 . . ?
C51' C52' C57' 120.1 . . ?
C54' C53' C52' 121.2 . . ?
C55' C54' C53' 119.8 . . ?
C54' C55' C56' 121.7 . . ?
C55' C56' C51' 118.1 . . ?
C55' C56' C60' 117.7 . . ?
C51' C56' C60' 121.7 . . ?
C52' C57' C58' 113.9 . . ?
C52' C57' C59' 109.9 . . ?
C58' C57' C59' 108.8 . . ?
C61' C60' C62' 109.3 . . ?
C61' C60' C56' 108.9 . . ?
C62' C60' C56' 112.2 . . ?
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 2.075(3) . ?
Mg1 N5 2.076(3) . ?
Mg1 C1M 2.259(3) 3_655 ?
Mg1 C1M 2.296(3) . ?
Mg1 Mg1 2.8416(19) 3_655 ?
C1M Mg1 2.259(3) 3_655 ?
N1 C2 1.315(5) . ?
N1 C11 1.444(4) . ?
C11 C16 1.407(5) . ?
C11 C12 1.409(5) . ?
C12 C13 1.395(6) . ?
C12 C17 1.508(6) . ?
C13 C14 1.371(8) . ?
C14 C15 1.360(8) . ?
C15 C16 1.396(6) . ?
C16 C20 1.531(6) . ?
C17 C18 1.518(6) . ?
C17 C19 1.521(6) . ?
C20 C21 1.488(7) . ?
C20 C22 1.565(7) . ?
C2 C3 1.410(5) . ?
C2 C2M 1.519(5) . ?
C3 C4 1.397(4) . ?
C4 N5 1.332(4) . ?
C4 C4M 1.511(4) . ?
N5 C51 1.438(4) . ?
C51 C52 1.395(5) . ?
C51 C56 1.406(5) . ?
C52 C53 1.393(6) . ?
C52 C57 1.521(7) . ?
C53 C54 1.360(7) . ?
C54 C55 1.368(9) . ?
C55 C56 1.390(6) . ?
C56 C60 1.548(6) . ?
C57 C58 1.517(7) . ?
C57 C59 1.551(9) . ?
C60 C61 1.460(7) . ?
C60 C62 1.560(6) . ?
Mg1' N5' 2.0781 . ?
Mg1' N1' 2.0906 . ?
Mg1' C1M' 2.3008 . ?
Mg1' C1M' 2.775(14) 3_655 ?
Mg1' Mg1' 2.863(15) 3_655 ?
C1M' Mg1' 2.775(14) 3_655 ?
N1' C2' 1.3013 . ?
N1' C11' 1.4428 . ?
C11' C16' 1.4195 . ?
C11' C12' 1.4231 . ?
C12' C13' 1.3883 . ?
C12' C17' 1.5002 . ?
C13' C14' 1.3688 . ?
C14' C15' 1.4024 . ?
C15' C16' 1.4107 . ?
C16' C20' 1.5183 . ?
C17' C19' 1.5166 . ?
C17' C18' 1.5287 . ?
C20' C21' 1.4864 . ?
C20' C22' 1.5588 . ?
C2' C3' 1.4097 . ?
C2' C2M' 1.5302 . ?
C3' C4' 1.3936 . ?
C4' N5' 1.3366 . ?
C4' C4M' 1.5173 . ?
N5' C51' 1.4414 . ?
C51' C52' 1.3996 . ?
C51' C56' 1.4084 . ?
C52' C53' 1.3883 . ?
C52' C57' 1.5137 . ?
C53' C54' 1.3749 . ?
C54' C55' 1.3594 . ?
C55' C56' 1.3932 . ?
C56' C60' 1.5617 . ?
C57' C58' 1.5195 . ?
C57' C59' 1.5323 . ?
C60' C61' 1.4680 . ?
C60' C62' 1.5542 . ?
