#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:56:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219203.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_7219203
loop_
_publ_author_name
'Xie, Shuilin'
'Wang, Haifeng'
'Liu, Zhonghua'
'Dai, Renke'
'Huang, Lizhen'
_publ_section_title
;
 Fluorescent Metal-organic Framework Based On Pyrene Chromophore For
 Sensing of Nitrobenzene
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10835C
_journal_year                    2014
_chemical_formula_sum            'C30.75 H30 Mg2 N2.25 O12.75'
_chemical_formula_weight         683.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.265(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.064(4)
_cell_length_b                   15.957(5)
_cell_length_c                   23.362(7)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.74
_cell_volume                     4121(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25991
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1425
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                3514
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10835c2.cif
_cod_data_source_block           x
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.6413(2) 0.34676(15) 0.24071(12) 0.0988(9) Uani 1 1 d D . .
Mg2 Mg 0.44725(18) 0.48910(10) 0.16054(8) 0.0544(5) Uani 1 1 d . . .
O1 O 0.4610(5) 0.3571(3) 0.2149(2) 0.1066(19) Uani 1 1 d . A .
O2 O 0.3345(5) 0.3882(3) 0.1432(2) 0.1027(18) Uani 1 1 d . . .
O3 O 0.4386(5) 0.0609(3) 0.2951(2) 0.1081(19) Uani 1 1 d . . .
O4 O 0.3478(6) -0.0339(3) 0.2389(2) 0.113(2) Uani 1 1 d . . .
O5 O -0.2735(6) 0.3332(4) -0.1393(2) 0.127(2) Uani 1 1 d . . .
O6 O -0.3790(4) 0.4345(3) -0.10138(17) 0.0821(15) Uani 1 1 d . . .
O7 O -0.4307(4) 0.4448(3) 0.10704(19) 0.0861(15) Uani 1 1 d . . .
O8 O -0.3090(6) 0.3659(4) 0.1622(2) 0.133(3) Uani 1 1 d . . .
C1 C 0.3784(7) 0.3371(4) 0.1793(3) 0.085(2) Uani 1 1 d . A .
C2 C 0.3283(6) 0.2496(4) 0.1794(3) 0.0699(18) Uani 1 1 d . . .
C3 C 0.3678(6) 0.1897(4) 0.2197(3) 0.0712(19) Uani 1 1 d . A .
H3A H 0.4236 0.2040 0.2489 0.085 Uiso 1 1 calc R . .
C4 C 0.3225(6) 0.1087(4) 0.2156(3) 0.0692(18) Uani 1 1 d . . .
C5 C 0.2356(6) 0.0885(4) 0.1728(2) 0.0663(18) Uani 1 1 d . A .
H5A H 0.2041 0.0345 0.1708 0.080 Uiso 1 1 calc R . .
C6 C 0.1956(6) 0.1484(3) 0.1331(2) 0.0608(17) Uani 1 1 d . . .
C7 C 0.2439(6) 0.2284(3) 0.1371(3) 0.0671(18) Uani 1 1 d . A .
H7A H 0.2186 0.2687 0.1106 0.080 Uiso 1 1 calc R . .
C8 C 0.3734(7) 0.0405(5) 0.2541(3) 0.082(2) Uani 1 1 d . A .
C9 C 0.1025(5) 0.1290(3) 0.0875(2) 0.0565(16) Uani 1 1 d . A .
C10 C 0.1014(5) 0.0541(3) 0.0555(2) 0.0526(15) Uani 1 1 d . . .
C11 C 0.0030(5) 0.0388(3) 0.0152(2) 0.0492(14) Uani 1 1 d . . .
C12 C -0.0887(5) 0.1006(3) 0.0058(2) 0.0547(15) Uani 1 1 d . . .
C13 C -0.0794(5) 0.1774(3) 0.0348(2) 0.0589(16) Uani 1 1 d . A .
C14 C 0.0130(6) 0.1890(3) 0.0753(2) 0.0647(18) Uani 1 1 d . . .
H14A H 0.0159 0.2391 0.0956 0.078 Uiso 1 1 calc R A .
C15 C 0.1969(5) -0.0064(3) 0.0598(2) 0.0583(16) Uani 1 1 d . A .
H15A H 0.2649 0.0052 0.0832 0.070 Uiso 1 1 calc R . .
C16 C 0.1915(5) -0.0791(3) 0.0311(2) 0.0629(17) Uani 1 1 d . . .
H16A H 0.2556 -0.1166 0.0352 0.075 Uiso 1 1 calc R A .
C17 C -0.1655(6) 0.2468(3) 0.0244(2) 0.0616(17) Uani 1 1 d . . .
C18 C -0.1976(6) 0.2760(3) -0.0304(2) 0.0651(18) Uani 1 1 d . A .
H18A H -0.1647 0.2507 -0.0622 0.078 Uiso 1 1 calc R . .
C19 C -0.2779(6) 0.3420(3) -0.0383(2) 0.0647(18) Uani 1 1 d . . .
C20 C -0.3270(6) 0.3803(4) 0.0086(3) 0.073(2) Uani 1 1 d . A .
H20A H -0.3814 0.4242 0.0034 0.088 Uiso 1 1 calc R . .
C21 C -0.2947(6) 0.3528(4) 0.0634(3) 0.073(2) Uani 1 1 d . . .
C22 C -0.2144(6) 0.2868(4) 0.0706(3) 0.0716(19) Uani 1 1 d . A .
H22A H -0.1928 0.2689 0.1075 0.086 Uiso 1 1 calc R . .
C23 C -0.3135(6) 0.3726(4) -0.0978(3) 0.075(2) Uani 1 1 d . A .
C24 C -0.3492(7) 0.3916(4) 0.1147(3) 0.084(2) Uani 1 1 d . A .
O9 O 0.3132(6) 0.5278(4) 0.2180(3) 0.128(2) Uani 1 1 d . . .
O10 O 0.6019(12) 0.2903(7) 0.3083(5) 0.095(4) Uani 0.50 1 d P A 1
O10B O 0.5981(15) 0.3392(10) 0.3365(5) 0.132(5) Uani 0.50 1 d P A 2
O11 O 0.8247(9) 0.3141(8) 0.2577(6) 0.160(4) Uani 0.628(12) 1 d PDU A 1
N1 N 1.0024(13) 0.3346(10) 0.3044(7) 0.188(5) Uani 0.628(12) 1 d PDU A 1
C25 C 0.8952(15) 0.3371(9) 0.2930(8) 0.192(5) Uani 0.628(12) 1 d PDU A 1
H25A H 0.8561 0.3668 0.3211 0.231 Uiso 0.628(12) 1 calc PR A 1
C26 C 1.0942(17) 0.2968(17) 0.2738(9) 0.224(7) Uani 0.628(12) 1 d PDU A 1
H26A H 1.0605 0.2746 0.2385 0.336 Uiso 0.628(12) 1 calc PR A 1
H26B H 1.1300 0.2522 0.2962 0.336 Uiso 0.628(12) 1 calc PR A 1
H26C H 1.1548 0.3377 0.2658 0.336 Uiso 0.628(12) 1 calc PR A 1
C27 C 1.0537(19) 0.3735(16) 0.3550(8) 0.231(7) Uani 0.628(12) 1 d PDU A 1
H27A H 0.9900 0.3916 0.3788 0.347 Uiso 0.628(12) 1 calc PR A 1
H27B H 1.1012 0.4210 0.3444 0.347 Uiso 0.628(12) 1 calc PR A 1
H27C H 1.1043 0.3339 0.3756 0.347 Uiso 0.628(12) 1 calc PR A 1
O11B O 0.8188(14) 0.3715(14) 0.2814(11) 0.180(5) Uani 0.372(12) 1 d PDU A 2
N1B N 0.979(2) 0.2861(14) 0.2991(11) 0.190(6) Uani 0.372(12) 1 d PDU A 2
C25B C 0.8929(18) 0.3203(15) 0.2769(13) 0.191(6) Uani 0.372(12) 1 d PDU A 2
H25B H 0.8796 0.2956 0.2412 0.229 Uiso 0.372(12) 1 calc PR A 2
C26B C 1.034(3) 0.302(3) 0.3537(13) 0.215(8) Uani 0.372(12) 1 d PDU A 2
H26D H 1.0414 0.3609 0.3595 0.322 Uiso 0.372(12) 1 calc PR A 2
H26E H 1.1123 0.2761 0.3561 0.322 Uiso 0.372(12) 1 calc PR A 2
H26F H 0.9843 0.2782 0.3826 0.322 Uiso 0.372(12) 1 calc PR A 2
C27B C 1.042(3) 0.2204(19) 0.2721(14) 0.208(8) Uani 0.372(12) 1 d PDU A 2
H27D H 0.9881 0.1932 0.2446 0.311 Uiso 0.372(12) 1 calc PR A 2
H27E H 1.0694 0.1804 0.3004 0.311 Uiso 0.372(12) 1 calc PR A 2
H27F H 1.1096 0.2430 0.2531 0.311 Uiso 0.372(12) 1 calc PR A 2
O12 O 0.629(5) 0.2208(19) 0.198(2) 0.112(6) Uani 0.195(11) 1 d PDU A 1
N2 N 0.617(3) 0.1052(13) 0.1453(13) 0.107(6) Uani 0.195(11) 1 d PDU A 1
C28 C 0.642(3) 0.1484(18) 0.1853(15) 0.115(6) Uani 0.195(11) 1 d PDU A 1
H28A H 0.6841 0.1186 0.2141 0.138 Uiso 0.195(11) 1 calc PR A 1
C29 C 0.553(4) 0.132(2) 0.0945(15) 0.106(7) Uani 0.195(11) 1 d PDU A 1
H29A H 0.5547 0.1924 0.0926 0.159 Uiso 0.195(11) 1 calc PR A 1
H29B H 0.4709 0.1134 0.0949 0.159 Uiso 0.195(11) 1 calc PR A 1
H29C H 0.5913 0.1095 0.0617 0.159 Uiso 0.195(11) 1 calc PR A 1
C30 C 0.643(5) 0.0195(14) 0.1396(16) 0.129(8) Uani 0.195(11) 1 d PDU A 1
H30A H 0.6880 0.0006 0.1732 0.193 Uiso 0.195(11) 1 calc PR A 1
H30B H 0.6901 0.0111 0.1065 0.193 Uiso 0.195(11) 1 calc PR A 1
H30C H 0.5689 -0.0116 0.1354 0.193 Uiso 0.195(11) 1 calc PR A 1
O12B O 0.649(3) 0.2268(12) 0.1894(13) 0.114(5) Uani 0.305(11) 1 d PDU A 2
N2B N 0.677(2) 0.1027(9) 0.1478(8) 0.104(5) Uani 0.305(11) 1 d PDU A 2
C28B C 0.696(2) 0.1614(13) 0.1784(10) 0.109(6) Uani 0.305(11) 1 d PDU A 2
H28B H 0.7676 0.1546 0.1999 0.131 Uiso 0.305(11) 1 calc PR A 2
C29B C 0.756(3) 0.0328(13) 0.1438(12) 0.134(7) Uani 0.305(11) 1 d PDU A 2
H29D H 0.8125 0.0326 0.1760 0.202 Uiso 0.305(11) 1 calc PR A 2
H29E H 0.7989 0.0365 0.1090 0.202 Uiso 0.305(11) 1 calc PR A 2
H29F H 0.7095 -0.0181 0.1437 0.202 Uiso 0.305(11) 1 calc PR A 2
C30B C 0.578(2) 0.0922(18) 0.1086(12) 0.120(7) Uani 0.305(11) 1 d PDU A 2
H30D H 0.5195 0.1358 0.1143 0.181 Uiso 0.305(11) 1 calc PR A 2
H30E H 0.5408 0.0386 0.1147 0.181 Uiso 0.305(11) 1 calc PR A 2
H30F H 0.6051 0.0952 0.0702 0.181 Uiso 0.305(11) 1 calc PR A 2
O12C O 0.6577(15) 0.2233(7) 0.2521(5) 0.149(6) Uani 0.50 1 d P A 3
N3 N -0.010(3) 0.4988(15) 0.1234(15) 0.20(2) Uani 0.25 1 d PD . .
O13 O 0.037(4) 0.484(3) 0.2154(16) 0.40(3) Uani 0.25 1 d PDU . .
C31 C 0.049(3) 0.477(2) 0.1650(17) 0.39(3) Uani 0.25 1 d PDU . .
H31A H 0.1194 0.4493 0.1561 0.471 Uiso 0.25 1 calc PR . .
C32 C 0.021(4) 0.485(3) 0.0663(16) 0.39(3) Uani 0.25 1 d PDU . .
H32A H 0.0935 0.4521 0.0658 0.581 Uiso 0.25 1 calc PR . .
H32B H 0.0340 0.5378 0.0479 0.581 Uiso 0.25 1 calc PR . .
H32C H -0.0436 0.4556 0.0463 0.581 Uiso 0.25 1 calc PR . .
C33 C -0.119(4) 0.544(3) 0.126(2) 0.38(3) Uani 0.25 1 d PDU . .
H33A H -0.1398 0.5513 0.1649 0.574 Uiso 0.25 1 calc PR . .
H33B H -0.1824 0.5145 0.1052 0.574 Uiso 0.25 1 calc PR . .
H33C H -0.1088 0.5984 0.1084 0.574 Uiso 0.25 1 calc PR . .
O14 O 0.3955(12) 0.2852(9) 0.3811(5) 0.155(5) Uani 0.50 1 d PDU . .
N4 N 0.3439(11) 0.2036(8) 0.4518(5) 0.117(4) Uani 0.50 1 d PDU . .
C34 C 0.3918(11) 0.2209(9) 0.4072(6) 0.115(5) Uani 0.50 1 d PDU . .
H34A H 0.4323 0.1765 0.3907 0.138 Uiso 0.50 1 calc PR . .
C35 C 0.3434(14) 0.1258(9) 0.4789(7) 0.118(5) Uani 0.50 1 d PDU . .
H35A H 0.3934 0.0874 0.4589 0.177 Uiso 0.50 1 calc PR . .
H35B H 0.2621 0.1047 0.4789 0.177 Uiso 0.50 1 calc PR . .
H35C H 0.3742 0.1317 0.5177 0.177 Uiso 0.50 1 calc PR . .
C36 C 0.275(2) 0.2639(12) 0.4806(8) 0.193(8) Uani 0.50 1 d PDU . .
H36A H 0.2793 0.3167 0.4612 0.290 Uiso 0.50 1 calc PR . .
H36B H 0.3062 0.2699 0.5193 0.290 Uiso 0.50 1 calc PR . .
H36C H 0.1920 0.2459 0.4809 0.290 Uiso 0.50 1 calc PR . .
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
O10 Mg1 O8 160.4(4) . 1_655
O10 Mg1 O4 105.9(4) . 2_655
O8 Mg1 O4 93.4(3) 1_655 2_655
O10 Mg1 O12C 55.9(5) . .
O8 Mg1 O12C 104.5(5) 1_655 .
O4 Mg1 O12C 156.9(4) 2_655 .
O10 Mg1 O1 91.8(4) . .
O8 Mg1 O1 91.0(3) 1_655 .
O4 Mg1 O1 92.4(2) 2_655 .
O12C Mg1 O1 101.5(5) . .
O10 Mg1 O11 88.7(5) . .
O8 Mg1 O11 84.9(4) 1_655 .
O4 Mg1 O11 98.3(4) 2_655 .
O12C Mg1 O11 69.5(6) . .
O1 Mg1 O11 168.7(4) . .
O10 Mg1 O11B 87.4(8) . .
O8 Mg1 O11B 95.6(7) 1_655 .
O4 Mg1 O11B 71.0(6) 2_655 .
O12C Mg1 O11B 92.6(7) . .
O1 Mg1 O11B 162.4(6) . .
O11 Mg1 O11B 28.9(6) . .
O10 Mg1 O12 85.9(14) . .
O8 Mg1 O12 75.0(14) 1_655 .
O4 Mg1 O12 167.9(15) 2_655 .
O12C Mg1 O12 34.6(16) . .
O1 Mg1 O12 84.3(15) . .
O11 Mg1 O12 84.5(15) . .
O11B Mg1 O12 113.1(16) . .
O10 Mg1 O12B 93.1(9) . .
O8 Mg1 O12B 67.5(8) 1_655 .
O4 Mg1 O12B 160.9(8) 2_655 .
O12C Mg1 O12B 39.6(10) . .
O1 Mg1 O12B 88.2(10) . .
O11 Mg1 O12B 80.5(10) . .
O11B Mg1 O12B 109.4(12) . .
O12 Mg1 O12B 8.3(17) . .
O10 Mg1 O10B 25.8(4) . .
O8 Mg1 O10B 172.5(5) 1_655 .
O4 Mg1 O10B 80.1(4) 2_655 .
O12C Mg1 O10B 80.8(5) . .
O1 Mg1 O10B 93.0(5) . .
O11 Mg1 O10B 92.3(5) . .
O11B Mg1 O10B 78.7(8) . .
O12 Mg1 O10B 111.6(14) . .
O12B Mg1 O10B 118.9(9) . .
O10 Mg1 Mg2 125.8(4) . .
O8 Mg1 Mg2 66.34(16) 1_655 .
O4 Mg1 Mg2 62.91(18) 2_655 .
O12C Mg1 Mg2 137.9(4) . .
O1 Mg1 Mg2 41.32(16) . .
O11 Mg1 Mg2 143.1(4) . .
O11B Mg1 Mg2 128.3(6) . .
O12 Mg1 Mg2 108.2(17) . .
O12B Mg1 Mg2 107.0(10) . .
O10B Mg1 Mg2 113.3(4) . .
O3 Mg2 O6 103.3(2) 2_655 3_565
O3 Mg2 O7 95.7(2) 2_655 1_655
O6 Mg2 O7 91.7(2) 3_565 1_655
O3 Mg2 O2 157.8(2) 2_655 .
O6 Mg2 O2 97.6(2) 3_565 .
O7 Mg2 O2 91.1(2) 1_655 .
O3 Mg2 O9 87.0(2) 2_655 .
O6 Mg2 O9 90.3(2) 3_565 .
O7 Mg2 O9 176.1(2) 1_655 .
O2 Mg2 O9 85.4(2) . .
O3 Mg2 O1 101.6(2) 2_655 .
O6 Mg2 O1 154.9(2) 3_565 .
O7 Mg2 O1 89.4(2) 1_655 .
O2 Mg2 O1 57.24(18) . .
O9 Mg2 O1 87.3(2) . .
O3 Mg2 C1 130.1(2) 2_655 .
O6 Mg2 C1 126.3(2) 3_565 .
O7 Mg2 C1 89.1(2) 1_655 .
O2 Mg2 C1 28.68(19) . .
O9 Mg2 C1 87.0(2) . .
O1 Mg2 C1 28.61(17) . .
O3 Mg2 Mg1 74.72(18) 2_655 .
O6 Mg2 Mg1 163.60(18) 3_565 .
O7 Mg2 Mg1 72.49(14) 1_655 .
O2 Mg2 Mg1 87.33(16) . .
O9 Mg2 Mg1 105.70(19) . .
O1 Mg2 Mg1 33.70(13) . .
C1 Mg2 Mg1 59.57(17) . .
C1 O1 Mg1 147.5(5) . .
C1 O1 Mg2 81.2(5) . .
Mg1 O1 Mg2 105.0(2) . .
C1 O2 Mg2 99.2(4) . .
C8 O3 Mg2 127.2(5) . 2_645
C8 O4 Mg1 145.9(5) . 2_645
C23 O6 Mg2 139.1(5) . 3_565
C24 O7 Mg2 130.7(5) . 1_455
C24 O8 Mg1 141.2(6) . 1_455
O1 C1 O2 122.2(7) . .
O1 C1 C2 119.7(7) . .
O2 C1 C2 118.2(6) . .
O1 C1 Mg2 70.2(4) . .
O2 C1 Mg2 52.1(4) . .
C2 C1 Mg2 169.6(5) . .
C7 C2 C3 120.0(6) . .
C7 C2 C1 117.9(6) . .
C3 C2 C1 122.1(6) . .
C4 C3 C2 119.2(5) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 120.0(5) . .
C3 C4 C8 120.5(6) . .
C5 C4 C8 119.4(6) . .
C6 C5 C4 120.7(5) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C7 C6 C5 118.3(5) . .
C7 C6 C9 119.8(5) . .
C5 C6 C9 121.9(5) . .
C2 C7 C6 121.7(5) . .
C2 C7 H7A 119.1 . .
C6 C7 H7A 119.1 . .
O3 C8 O4 126.1(7) . .
O3 C8 C4 118.0(7) . .
O4 C8 C4 115.8(6) . .
C14 C9 C10 118.8(5) . .
C14 C9 C6 118.0(5) . .
C10 C9 C6 123.2(5) . .
C9 C10 C11 118.9(5) . .
C9 C10 C15 123.0(5) . .
C11 C10 C15 118.1(5) . .
C11 C11 C12 120.4(6) 3 .
C11 C11 C10 119.6(5) 3 .
C12 C11 C10 120.0(4) . .
C13 C12 C11 119.6(5) . .
C13 C12 C16 122.6(5) . 3
C11 C12 C16 117.8(4) . 3
C14 C13 C12 119.1(5) . .
C14 C13 C17 118.0(5) . .
C12 C13 C17 122.8(5) . .
C13 C14 C9 123.2(5) . .
C13 C14 H14A 118.4 . .
C9 C14 H14A 118.4 . .
C16 C15 C10 122.1(5) . .
C16 C15 H15A 119.0 . .
C10 C15 H15A 119.0 . .
C15 C16 C12 121.6(5) . 3
C15 C16 H16A 119.2 . .
C12 C16 H16A 119.2 3 .
C22 C17 C18 118.0(5) . .
C22 C17 C13 119.2(5) . .
C18 C17 C13 122.8(5) . .
C19 C18 C17 120.9(6) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C20 C19 C18 120.0(5) . .
C20 C19 C23 119.3(5) . .
C18 C19 C23 120.7(6) . .
C19 C20 C21 119.8(5) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C22 C21 C20 119.7(6) . .
C22 C21 C24 119.5(6) . .
C20 C21 C24 120.8(6) . .
C21 C22 C17 121.6(6) . .
C21 C22 H22A 119.2 . .
C17 C22 H22A 119.2 . .
O6 C23 O5 125.3(6) . .
O6 C23 C19 117.1(6) . .
O5 C23 C19 117.6(5) . .
O7 C24 O8 125.6(7) . .
O7 C24 C21 118.6(6) . .
O8 C24 C21 115.8(6) . .
C25 O11 Mg1 131.4(15) . .
C25 N1 C26 128.8(13) . .
C25 N1 C27 121.5(13) . .
C26 N1 C27 109.6(12) . .
O11 C25 N1 140.1(18) . .
O11 C25 H25A 110.0 . .
N1 C25 H25A 110.0 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25B O11B Mg1 117.2(19) . .
C25B N1B C26B 128.1(14) . .
C25B N1B C27B 122.5(14) . .
C26B N1B C27B 109.4(14) . .
O11B C25B N1B 146(3) . .
O11B C25B H25B 106.9 . .
N1B C25B H25B 106.9 . .
N1B C26B H26D 109.5 . .
N1B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
N1B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
N1B C27B H27D 109.5 . .
N1B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
N1B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C28 O12 Mg1 165(4) . .
C28 N2 C30 126.4(15) . .
C28 N2 C29 125.2(14) . .
C30 N2 C29 108.4(14) . .
N2 C28 O12 137(3) . .
N2 C28 H28A 111.7 . .
O12 C28 H28A 111.7 . .
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28B O12B Mg1 151(3) . .
C28B N2B C30B 126.4(13) . .
C28B N2B C29B 124.4(14) . .
C30B N2B C29B 109.2(13) . .
N2B C28B O12B 138(2) . .
N2B C28B H28B 110.8 . .
O12B C28B H28B 110.8 . .
N2B C29B H29D 109.5 . .
N2B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
N2B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
N2B C30B H30D 109.5 . .
N2B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
N2B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C31 N3 C32 125.2(15) . .
C31 N3 C33 123.7(15) . .
C32 N3 C33 111.0(16) . .
O13 C31 N3 134(3) . .
O13 C31 H31A 112.9 . .
N3 C31 H31A 112.9 . .
N3 C32 H32A 109.5 . .
N3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C34 N4 C35 126.9(11) . .
C34 N4 C36 120.9(11) . .
C35 N4 C36 112.1(12) . .
O14 C34 N4 130.9(14) . .
O14 C34 H34A 114.5 . .
N4 C34 H34A 114.5 . .
N4 C35 H35A 109.5 . .
N4 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N4 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O10 1.885(11) .
Mg1 O8 1.959(6) 1_655
Mg1 O4 1.966(6) 2_655
Mg1 O12C 1.995(11) .
Mg1 O1 2.068(6) .
Mg1 O11 2.118(9) .
Mg1 O11B 2.184(14) .
Mg1 O12 2.242(14) .
Mg1 O12B 2.262(12) .
Mg1 O10B 2.310(12) .
Mg1 Mg2 3.600(3) .
Mg2 O3 1.970(5) 2_655
Mg2 O6 1.970(4) 3_565
Mg2 O7 2.005(5) 1_655
Mg2 O2 2.066(5) .
Mg2 O9 2.130(6) .
Mg2 O1 2.460(6) .
Mg2 C1 2.584(8) .
O1 C1 1.252(7) .
O2 C1 1.256(8) .
O3 C8 1.220(8) .
O3 Mg2 1.970(5) 2_645
O4 C8 1.267(8) .
O4 Mg1 1.966(6) 2_645
O5 C23 1.252(7) .
O6 C23 1.226(7) .
O6 Mg2 1.970(4) 3_565
O7 C24 1.245(7) .
O7 Mg2 2.005(5) 1_455
O8 C24 1.249(8) .
O8 Mg1 1.959(6) 1_455
C1 C2 1.503(9) .
C2 C7 1.374(7) .
C2 C3 1.399(8) .
C3 C4 1.387(8) .
C3 H3A 0.9300 .
C4 C5 1.398(7) .
C4 C8 1.507(8) .
C5 C6 1.392(7) .
C5 H5A 0.9300 .
C6 C7 1.385(7) .
C6 C9 1.484(7) .
C7 H7A 0.9300 .
C9 C14 1.398(7) .
C9 C10 1.409(7) .
C10 C11 1.433(7) .
C10 C15 1.432(7) .
C11 C11 1.426(9) 3
C11 C12 1.426(7) .
C12 C13 1.401(7) .
C12 C16 1.443(7) 3
C13 C14 1.378(7) .
C13 C17 1.475(7) .
C14 H14A 0.9300 .
C15 C16 1.339(7) .
C15 H15A 0.9300 .
C16 C12 1.443(7) 3
C16 H16A 0.9300 .
C17 C22 1.384(8) .
C17 C18 1.395(7) .
C18 C19 1.386(7) .
C18 H18A 0.9300 .
C19 C20 1.383(8) .
C19 C23 1.510(8) .
C20 C21 1.386(8) .
C20 H20A 0.9300 .
C21 C22 1.384(7) .
C21 C24 1.498(9) .
C22 H22A 0.9300 .
O11 C25 1.172(15) .
N1 C25 1.206(13) .
N1 C26 1.401(13) .
N1 C27 1.431(13) .
C25 H25A 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O11B C25B 1.165(17) .
N1B C25B 1.198(14) .
N1B C26B 1.410(14) .
N1B C27B 1.418(14) .
C25B H25B 0.9300 .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
O12 C28 1.206(17) .
N2 C28 1.188(16) .
N2 C30 1.406(14) .
N2 C29 1.420(15) .
C28 H28A 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O12B C28B 1.197(16) .
N2B C28B 1.192(15) .
N2B C30B 1.413(14) .
N2B C29B 1.421(14) .
C28B H28B 0.9300 .
C29B H29D 0.9600 .
C29B H29E 0.9600 .
C29B H29F 0.9600 .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
N3 C31 1.201(17) .
N3 C32 1.407(15) .
N3 C33 1.409(15) .
O13 C31 1.192(19) .
C31 H31A 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
O14 C34 1.196(13) .
N4 C34 1.220(13) .
N4 C35 1.394(12) .
N4 C36 1.416(13) .
C34 H34A 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
