#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:52:57 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171245 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037140.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_7037140
loop_
_publ_author_name
'Razborov, D. A.'
'Lukoyanov, A. N.'
'Baranov, E. V.'
'Fedushkin, I. L.'
_publ_section_title
;
 Addition of phenylacetylene to a magnesium complex of
 monoiminoacenaphtheneone (dpp-mian).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20532
_journal_page_last               20541
_journal_paper_doi               10.1039/c5dt03174e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C96 H102 Mg2 N2 O6'
_chemical_formula_weight         1428.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.9945(19)
_cell_angle_beta                 94.5901(18)
_cell_angle_gamma                109.5268(17)
_cell_formula_units_Z            1
_cell_length_a                   10.5447(12)
_cell_length_b                   12.8512(15)
_cell_length_c                   15.2786(17)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.59
_cell_volume                     1907.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17520
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.587
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²+1.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6179
_reflns_number_total             7424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03174e2.cif
_cod_data_source_block           mgqian2m
_cod_depositor_comments
'Adding full bibliography for 7037137--7037142.cif.'
_cod_database_code               7037140
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.45886(6) 0.08347(5) 0.06774(4) 0.01817(16) Uani 1 1 d . . . . .
O1 O 0.52657(12) -0.04794(10) 0.06240(8) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.63791(13) 0.21600(11) 0.11499(9) 0.0266(3) Uani 1 1 d . . . . .
N1 N 0.40059(15) 0.01673(13) 0.19438(10) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.55633(17) -0.07434(15) 0.14418(11) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.45106(17) -0.05799(15) 0.20488(11) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.41133(18) -0.15050(16) 0.25423(12) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.46035(18) -0.23169(16) 0.21231(12) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.53833(18) -0.19685(16) 0.14517(12) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.5922(2) -0.26761(18) 0.09955(14) 0.0303(4) Uani 1 1 d . . . . .
H6A H 0.6476 -0.2451 0.0549 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5632(3) -0.37572(19) 0.12043(16) 0.0388(5) Uani 1 1 d . . . . .
H7A H 0.5967 -0.4271 0.0869 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4895(2) -0.40941(18) 0.18646(16) 0.0380(5) Uani 1 1 d . . . . .
H8A H 0.4744 -0.4824 0.1990 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4354(2) -0.33654(17) 0.23640(14) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.3590(2) -0.35637(19) 0.30754(15) 0.0355(5) Uani 1 1 d . . . . .
H10A H 0.3389 -0.4263 0.3267 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3135(2) -0.2765(2) 0.34936(15) 0.0350(5) Uani 1 1 d . . . . .
H11A H 0.2629 -0.2925 0.3974 0.042 Uiso 1 1 calc R U . . .
C12 C 0.33860(19) -0.17185(19) 0.32411(13) 0.0288(4) Uani 1 1 d . . . . .
H12A H 0.3063 -0.1175 0.3544 0.035 Uiso 1 1 calc R U . . .
C13 C 0.70328(18) -0.00253(15) 0.18823(12) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.73984(17) 0.03531(16) 0.28674(12) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.72330(19) -0.03808(19) 0.34576(14) 0.0303(5) Uani 1 1 d . . . . .
H15A H 0.6800 -0.1167 0.3241 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7696(2) 0.0024(2) 0.43635(14) 0.0379(5) Uani 1 1 d . . . . .
H16A H 0.7568 -0.0488 0.4762 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8331(2) 0.1149(2) 0.46896(14) 0.0385(6) Uani 1 1 d . . . . .
H17A H 0.8655 0.1417 0.5311 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8501(2) 0.1893(2) 0.41161(15) 0.0369(5) Uani 1 1 d . . . . .
H18A H 0.8943 0.2677 0.4339 0.044 Uiso 1 1 calc R U . . .
C19 C 0.80283(19) 0.14978(18) 0.32146(13) 0.0283(4) Uani 1 1 d . . . . .
H19A H 0.8135 0.2018 0.2824 0.034 Uiso 1 1 calc R U . . .
C20 C 0.79986(19) 0.02241(17) 0.13704(13) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.8913 0.0640 0.1633 0.031 Uiso 1 1 calc R U . . .
H20B H 0.7780 -0.0012 0.0739 0.031 Uiso 1 1 calc R U . . .
C21 C 0.29364(18) 0.02580(16) 0.24414(12) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.32449(19) 0.11490(17) 0.31643(12) 0.0251(4) Uani 1 1 d . . . . .
C23 C 0.2207(2) 0.12206(18) 0.36505(12) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.2402 0.1814 0.4155 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0910(2) 0.04552(18) 0.34191(13) 0.0282(4) Uani 1 1 d . . . . .
H24A H 0.0219 0.0510 0.3767 0.034 Uiso 1 1 calc R U . . .
C25 C 0.06169(19) -0.03881(17) 0.26833(13) 0.0254(4) Uani 1 1 d . . . . .
H25A H -0.0290 -0.0904 0.2516 0.031 Uiso 1 1 calc R U . . .
C26 C 0.16086(18) -0.05098(16) 0.21751(12) 0.0221(4) Uani 1 1 d . . . . .
C27 C 0.4654(2) 0.2019(2) 0.34323(14) 0.0367(5) Uani 1 1 d . . . . .
H27A H 0.5224 0.1870 0.2970 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4635(3) 0.3208(2) 0.3454(2) 0.0514(7) Uani 1 1 d . . . . .
H28A H 0.4162 0.3237 0.2884 0.077 Uiso 1 1 calc R U . . .
H28B H 0.5570 0.3745 0.3548 0.077 Uiso 1 1 calc R U . . .
H28C H 0.4160 0.3405 0.3944 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5287(3) 0.1911(3) 0.43197(17) 0.0617(9) Uani 1 1 d . . . . .
H29A H 0.5296 0.1145 0.4282 0.092 Uiso 1 1 calc R U . . .
H29B H 0.4756 0.2067 0.4788 0.092 Uiso 1 1 calc R U . . .
H29C H 0.6221 0.2451 0.4466 0.092 Uiso 1 1 calc R U . . .
C30 C 0.12102(19) -0.14165(17) 0.13416(13) 0.0263(4) Uani 1 1 d . . . . .
H30A H 0.2061 -0.1454 0.1115 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0394(2) -0.11077(18) 0.06217(13) 0.0288(4) Uani 1 1 d . . . . .
H31A H 0.0902 -0.0348 0.0534 0.043 Uiso 1 1 calc R U . . .
H31B H -0.0480 -0.1129 0.0809 0.043 Uiso 1 1 calc R U . . .
H31C H 0.0235 -0.1647 0.0059 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0400(2) -0.25773(19) 0.15174(17) 0.0401(5) Uani 1 1 d . . . . .
H32A H 0.0933 -0.2769 0.1980 0.060 Uiso 1 1 calc R U . . .
H32B H 0.0203 -0.3140 0.0964 0.060 Uiso 1 1 calc R U . . .
H32C H -0.0455 -0.2567 0.1720 0.060 Uiso 1 1 calc R U . . .
C33 C 0.32056(19) 0.17188(16) 0.08652(12) 0.0245(4) Uani 1 1 d . . . . .
C34 C 0.25725(19) 0.23132(16) 0.11133(12) 0.0238(4) Uani 1 1 d . . . . .
C35 C 0.18788(18) 0.30570(15) 0.14219(12) 0.0218(4) Uani 1 1 d . . . . .
C36 C 0.13041(19) 0.29938(16) 0.22119(13) 0.0249(4) Uani 1 1 d . . . . .
H36A H 0.1339 0.2430 0.2538 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0686(2) 0.37434(17) 0.25236(14) 0.0285(4) Uani 1 1 d . . . . .
H37A H 0.0306 0.3695 0.3066 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0614(2) 0.45595(17) 0.20582(15) 0.0303(5) Uani 1 1 d . . . . .
H38A H 0.0187 0.5073 0.2275 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1169(2) 0.46240(17) 0.12708(15) 0.0300(4) Uani 1 1 d . . . . .
H39A H 0.1123 0.5186 0.0945 0.036 Uiso 1 1 calc R U . . .
C40 C 0.17883(19) 0.38815(17) 0.09544(13) 0.0263(4) Uani 1 1 d . . . . .
H40A H 0.2159 0.3933 0.0409 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6498(2) 0.3270(2) 0.15724(18) 0.0457(6) Uani 1 1 d . . . . .
H41A H 0.7146 0.3533 0.2135 0.055 Uiso 1 1 calc R U . . .
H41B H 0.5606 0.3300 0.1705 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7035(3) 0.3977(2) 0.0866(2) 0.0575(8) Uani 1 1 d . U . . .
H42A H 0.6281 0.4096 0.0515 0.069 Uiso 1 1 calc R U . . .
H42B H 0.7714 0.4720 0.1156 0.069 Uiso 1 1 calc R U . . .
C43 C 0.7673(3) 0.3313(2) 0.02751(17) 0.0460(6) Uani 1 1 d . U . . .
H43A H 0.7187 0.3082 -0.0345 0.055 Uiso 1 1 calc R U . . .
H43B H 0.8640 0.3756 0.0265 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7546(2) 0.23207(18) 0.06856(14) 0.0313(5) Uani 1 1 d . . . . .
H44A H 0.7409 0.1649 0.0220 0.038 Uiso 1 1 calc R U . . .
H44B H 0.8373 0.2459 0.1109 0.038 Uiso 1 1 calc R U . . .
O1S O 0.7801(11) 0.5926(9) 0.4777(5) 0.0865(14) Uani 0.476(4) 1 d D U P A 1
C1S C 0.7860(10) 0.6659(8) 0.4165(5) 0.0741(17) Uani 0.476(4) 1 d D . P A 1
H1SA H 0.8555 0.7417 0.4387 0.089 Uiso 0.476(4) 1 calc R U P A 1
H1SB H 0.6967 0.6722 0.3993 0.089 Uiso 0.476(4) 1 calc R U P A 1
C2S C 0.8301(12) 0.5930(11) 0.3380(6) 0.127(4) Uani 0.476(4) 1 d D U P A 1
H2SA H 0.7603 0.5177 0.3147 0.153 Uiso 0.476(4) 1 calc R U P A 1
H2SB H 0.8577 0.6328 0.2883 0.153 Uiso 0.476(4) 1 calc R U P A 1
C3S C 0.9525(7) 0.5895(7) 0.3996(5) 0.0652(14) Uani 0.476(4) 1 d D . P A 1
H3SA H 1.0023 0.5451 0.3686 0.078 Uiso 0.476(4) 1 calc R U P A 1
H3SB H 1.0161 0.6652 0.4294 0.078 Uiso 0.476(4) 1 calc R U P A 1
C4S C 0.8656(9) 0.5302(8) 0.4597(8) 0.093(2) Uani 0.476(4) 1 d D U P A 1
H4SA H 0.8120 0.4515 0.4302 0.112 Uiso 0.476(4) 1 calc R U P A 1
H4SB H 0.9204 0.5301 0.5154 0.112 Uiso 0.476(4) 1 calc R U P A 1
O1S' O 0.9048(6) 0.6340(5) 0.3582(4) 0.0865(14) Uani 0.524(4) 1 d D U P A 2
C1S' C 0.8822(9) 0.5583(8) 0.4212(5) 0.0741(17) Uani 0.524(4) 1 d D . P A 2
H1SC H 0.9691 0.5672 0.4569 0.089 Uiso 0.524(4) 1 calc R U P A 2
H1SD H 0.8393 0.4790 0.3894 0.089 Uiso 0.524(4) 1 calc R U P A 2
C2S' C 0.787(2) 0.592(2) 0.4818(9) 0.127(4) Uani 0.524(4) 1 d D U P A 2
H2SC H 0.8371 0.6522 0.5340 0.153 Uiso 0.524(4) 1 calc R U P A 2
H2SD H 0.7239 0.5271 0.5022 0.153 Uiso 0.524(4) 1 calc R U P A 2
C3S' C 0.7128(7) 0.6354(6) 0.4119(4) 0.0652(14) Uani 0.524(4) 1 d D . P A 2
H3SC H 0.6383 0.5719 0.3731 0.078 Uiso 0.524(4) 1 calc R U P A 2
H3SD H 0.6739 0.6893 0.4421 0.078 Uiso 0.524(4) 1 calc R U P A 2
C4S' C 0.8183(7) 0.6924(7) 0.3576(7) 0.093(2) Uani 0.524(4) 1 d D U P A 2
H4SC H 0.7770 0.6871 0.2958 0.112 Uiso 0.524(4) 1 calc R U P A 2
H4SD H 0.8659 0.7727 0.3855 0.112 Uiso 0.524(4) 1 calc R U P 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'
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
O1 Mg1 O1 78.34(5) 2_655 .
O1 Mg1 O2 101.92(6) 2_655 .
O1 Mg1 O2 100.24(6) . .
O1 Mg1 C33 109.91(6) 2_655 .
O1 Mg1 C33 157.27(7) . .
O2 Mg1 C33 98.65(7) . .
O1 Mg1 N1 147.48(6) 2_655 .
O1 Mg1 N1 76.37(5) . .
O2 Mg1 N1 102.39(6) . .
C33 Mg1 N1 87.34(6) . .
O1 Mg1 Mg1 39.58(4) 2_655 2_655
O1 Mg1 Mg1 38.76(3) . 2_655
O2 Mg1 Mg1 104.34(5) . 2_655
C33 Mg1 Mg1 144.86(6) . 2_655
N1 Mg1 Mg1 112.69(5) . 2_655
C1 O1 Mg1 142.58(10) . 2_655
C1 O1 Mg1 115.42(10) . .
Mg1 O1 Mg1 101.66(5) 2_655 .
C41 O2 C44 104.70(16) . .
C41 O2 Mg1 125.83(13) . .
C44 O2 Mg1 121.15(11) . .
C2 N1 C21 118.90(15) . .
C2 N1 Mg1 110.21(12) . .
C21 N1 Mg1 128.56(11) . .
O1 C1 C5 117.19(14) . .
O1 C1 C13 111.29(14) . .
C5 C1 C13 107.05(14) . .
O1 C1 C2 108.71(13) . .
C5 C1 C2 100.59(14) . .
C13 C1 C2 111.58(14) . .
N1 C2 C3 131.48(16) . .
N1 C2 C1 118.24(16) . .
C3 C2 C1 109.24(15) . .
C12 C3 C4 119.56(18) . .
C12 C3 C2 134.88(18) . .
C4 C3 C2 105.52(15) . .
C9 C4 C5 123.33(18) . .
C9 C4 C3 123.09(18) . .
C5 C4 C3 113.58(17) . .
C6 C5 C4 119.44(18) . .
C6 C5 C1 131.56(18) . .
C4 C5 C1 108.73(16) . .
C5 C6 C7 118.0(2) . .
C8 C7 C6 122.8(2) . .
C7 C8 C9 120.3(2) . .
C4 C9 C10 115.9(2) . .
C4 C9 C8 116.04(19) . .
C10 C9 C8 128.0(2) . .
C11 C10 C9 120.9(2) . .
C10 C11 C12 122.5(2) . .
C3 C12 C11 117.9(2) . .
C20 C13 C14 119.03(16) . .
C20 C13 C1 119.02(16) . .
C14 C13 C1 121.90(15) . .
C15 C14 C19 117.88(18) . .
C15 C14 C13 123.31(18) . .
C19 C14 C13 118.65(17) . .
C14 C15 C16 120.4(2) . .
C17 C16 C15 120.9(2) . .
C16 C17 C18 119.7(2) . .
C17 C18 C19 119.8(2) . .
C18 C19 C14 121.3(2) . .
C22 C21 C26 121.38(16) . .
C22 C21 N1 118.37(16) . .
C26 C21 N1 120.19(16) . .
C23 C22 C21 117.97(18) . .
C23 C22 C27 119.86(18) . .
C21 C22 C27 122.17(17) . .
C24 C23 C22 121.50(19) . .
C25 C24 C23 119.52(17) . .
C24 C25 C26 121.73(18) . .
C25 C26 C21 117.80(17) . .
C25 C26 C30 119.32(17) . .
C21 C26 C30 122.82(16) . .
C22 C27 C29 110.6(2) . .
C22 C27 C28 111.18(18) . .
C29 C27 C28 111.4(2) . .
C26 C30 C31 109.67(16) . .
C26 C30 C32 112.60(17) . .
C31 C30 C32 110.04(17) . .
C34 C33 Mg1 168.37(16) . .
C33 C34 C35 177.5(2) . .
C40 C35 C36 118.06(17) . .
C40 C35 C34 120.98(17) . .
C36 C35 C34 120.94(17) . .
C37 C36 C35 120.57(18) . .
C38 C37 C36 120.71(19) . .
C37 C38 C39 119.23(18) . .
C40 C39 C38 120.54(19) . .
C39 C40 C35 120.88(19) . .
O2 C41 C42 102.93(19) . .
C43 C42 C41 105.61(19) . .
C44 C43 C42 104.2(2) . .
O2 C44 C43 105.55(19) . .
C4S O1S C1S 111.0(7) . .
O1S C1S C2S 95.6(7) . .
C3S C2S C1S 93.3(6) . .
C4S C3S C2S 93.1(7) . .
O1S C4S C3S 103.7(7) . .
C4S' O1S' C1S' 114.0(5) . .
O1S' C1S' C2S' 105.1(7) . .
C1S' C2S' C3S' 97.3(7) . .
C4S' C3S' C2S' 106.2(9) . .
O1S' C4S' C3S' 103.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9995(13) 2_655
Mg1 O1 2.0350(13) .
Mg1 O2 2.0578(14) .
Mg1 C33 2.1383(19) .
Mg1 N1 2.2833(16) .
Mg1 Mg1 3.1280(11) 2_655
O1 C1 1.384(2) .
O1 Mg1 1.9995(13) 2_655
O2 C41 1.431(3) .
O2 C44 1.441(2) .
N1 C2 1.268(2) .
N1 C21 1.436(2) .
C1 C5 1.524(3) .
C1 C13 1.546(2) .
C1 C2 1.548(2) .
C2 C3 1.468(3) .
C3 C12 1.373(3) .
C3 C4 1.404(3) .
C4 C9 1.398(3) .
C4 C5 1.400(3) .
C5 C6 1.358(3) .
C6 C7 1.413(3) .
C7 C8 1.359(3) .
C8 C9 1.410(3) .
C9 C10 1.409(3) .
C10 C11 1.365(3) .
C11 C12 1.404(3) .
C13 C20 1.319(3) .
C13 C14 1.484(2) .
C14 C15 1.384(3) .
C14 C19 1.390(3) .
C15 C16 1.386(3) .
C16 C17 1.364(4) .
C17 C18 1.373(4) .
C18 C19 1.380(3) .
C21 C22 1.391(3) .
C21 C26 1.400(3) .
C22 C23 1.391(3) .
C22 C27 1.508(3) .
C23 C24 1.370(3) .
C24 C25 1.369(3) .
C25 C26 1.386(3) .
C26 C30 1.510(3) .
C27 C29 1.510(4) .
C27 C28 1.531(4) .
C30 C31 1.524(3) .
C30 C32 1.529(3) .
C33 C34 1.210(3) .
C34 C35 1.433(3) .
C35 C40 1.391(3) .
C35 C36 1.395(3) .
C36 C37 1.381(3) .
C37 C38 1.375(3) .
C38 C39 1.381(3) .
C39 C40 1.376(3) .
C41 C42 1.540(4) .
C42 C43 1.496(4) .
C43 C44 1.478(3) .
O1S C4S 1.409(8) .
O1S C1S 1.419(8) .
C1S C2S 1.601(9) .
C2S C3S 1.553(8) .
C3S C4S 1.466(8) .
O1S' C4S' 1.362(7) .
O1S' C1S' 1.451(7) .
C1S' C2S' 1.542(9) .
C2S' C3S' 1.548(9) .
C3S' C4S' 1.502(8) .
