#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:39:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178661 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/72/4077211.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_4077211
loop_
_publ_author_name
'Yang, Kuo-Ching'
'Chang, Chung-Cheng'
'Yeh, Charng-Sheng'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/om000735c
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C160 H128 Mg6 N12 O25'
_chemical_formula_weight         2764.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                103.826(1)
_cell_angle_beta                 103.406(1)
_cell_angle_gamma                109.074(1)
_cell_formula_units_Z            1
_cell_length_a                   15.4528(6)
_cell_length_b                   15.5306(6)
_cell_length_c                   16.7324(6)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    150(2)
_cell_volume                     3468.7(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27391
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0148(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_obs          0.0990
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1886P)²+2.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3111
_refine_ls_wR_factor_obs         0.2721
_reflns_number_observed          7643
_reflns_number_total             11906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000735c.cif
_cod_data_source_block           compound-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+2.4426P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1886P)^2^+2.4426P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077211
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.30656(10) -0.17153(11) 0.36298(10) 0.0474(4) Uani 1 d .
Mg2 Mg 0.36778(9) 0.06359(10) 0.37204(9) 0.0396(4) Uani 1 d .
Mg3 Mg 0.61483(10) 0.15089(11) 0.42465(9) 0.0439(4) Uani 1 d .
O1 O 0.3186(2) -0.1005(2) 0.4872(2) 0.0456(7) Uani 1 d .
O2 O 0.3226(2) 0.0402(2) 0.4736(2) 0.0463(7) Uani 1 d .
O3 O 0.1901(2) -0.1519(2) 0.3037(2) 0.0567(9) Uani 1 d .
O4 O 0.2269(2) -0.0024(2) 0.2965(2) 0.0537(8) Uani 1 d .
O5 O 0.4100(2) 0.1128(2) 0.2813(2) 0.0505(8) Uani 1 d .
O6 O 0.5728(2) 0.1867(3) 0.3203(2) 0.0553(9) Uani 1 d .
O7 O 0.3938(2) -0.0583(2) 0.3362(2) 0.0423(7) Uani 1 d .
O8 O 0.5486(2) 0.0087(2) 0.3434(2) 0.0485(8) Uani 1 d .
O9 O 0.4226(2) -0.2090(2) 0.3888(2) 0.0473(7) Uani 1 d .
O10 O 0.4978(2) -0.1541(2) 0.5334(2) 0.0382(7) Uani 1 d .
O11 O 0.2238(2) -0.3012(2) 0.3617(2) 0.0594(9) Uani 1 d .
O12 O 0.2952(2) -0.2880(2) 0.4997(2) 0.0541(8) Uani 1 d .
N1 N 0.2316(3) -0.0298(3) 0.5461(3) 0.0562(11) Uani 1 d .
N2 N 0.0724(3) -0.1133(3) 0.2333(3) 0.0649(12) Uani 1 d .
N3 N 0.4772(3) 0.1835(4) 0.1946(3) 0.0672(13) Uani 1 d .
N4 N 0.4440(3) -0.1268(3) 0.2319(2) 0.0588(11) Uani 1 d .
N5 N 0.5240(3) -0.2707(3) 0.4476(2) 0.0550(10) Uani 1 d .
N6 N 0.1877(3) -0.4336(3) 0.4024(3) 0.0713(13) Uani 1 d .
C1 C 0.2945(3) -0.0279(3) 0.5004(3) 0.0432(10) Uani 1 d .
C2 C 0.1698(3) -0.0885(4) 0.2810(3) 0.0537(12) Uani 1 d .
C3 C 0.4874(3) 0.1593(4) 0.2707(3) 0.0512(12) Uani 1 d .
C4 C 0.4650(3) -0.0546(3) 0.3079(3) 0.0467(11) Uani 1 d .
C5 C 0.4790(3) -0.2092(3) 0.4556(3) 0.0418(10) Uani 1 d .
C6 C 0.2387(3) -0.3338(4) 0.4228(4) 0.0550(13) Uani 1 d .
C7 C 0.1945(4) -0.1101(4) 0.5768(4) 0.070(2) Uani 1 d .
C8 C 0.2430(4) -0.1112(5) 0.6556(5) 0.084(2) Uani 1 d .
H8A H 0.3035(4) -0.0587(5) 0.6907(5) 0.100 Uiso 1 calc R
C9 C 0.2077(6) -0.1847(6) 0.6856(5) 0.093(2) Uani 1 d .
H9A H 0.2441(6) -0.1850(6) 0.7397(5) 0.111 Uiso 1 calc R
C10 C 0.1182(6) -0.2590(6) 0.6359(6) 0.115(3) Uani 1 d .
H10A H 0.0893(6) -0.3094(6) 0.6565(6) 0.138 Uiso 1 calc R
C11 C 0.0726(7) -0.2579(7) 0.5566(8) 0.163(5) Uani 1 d .
H11A H 0.0125(7) -0.3104(7) 0.5205(8) 0.195 Uiso 1 calc R
C12 C 0.1092(5) -0.1850(6) 0.5272(6) 0.116(3) Uani 1 d .
H12A H 0.0748(5) -0.1867(6) 0.4714(6) 0.139 Uiso 1 calc R
C13 C 0.1943(4) 0.0427(4) 0.5574(5) 0.067(2) Uani 1 d .
C14 C 0.2148(6) 0.1021(6) 0.6407(6) 0.104(2) Uani 1 d .
H14A H 0.2535(6) 0.0937(6) 0.6888(6) 0.125 Uiso 1 calc R
C15 C 0.1803(7) 0.1742(7) 0.6559(7) 0.121(3) Uani 1 d .
H15A H 0.1957(7) 0.2159(7) 0.7136(7) 0.145 Uiso 1 calc R
C16 C 0.1231(6) 0.1834(6) 0.5851(9) 0.119(3) Uani 1 d .
H16A H 0.0992(6) 0.2327(6) 0.5942(9) 0.143 Uiso 1 calc R
C17 C 0.0994(6) 0.1220(7) 0.5001(8) 0.124(3) Uani 1 d .
H17A H 0.0597(6) 0.1296(7) 0.4520(8) 0.148 Uiso 1 calc R
C18 C 0.1343(5) 0.0497(6) 0.4864(5) 0.090(2) Uani 1 d .
H18A H 0.1172(5) 0.0059(6) 0.4292(5) 0.109 Uiso 1 calc R
C19 C -0.0009(4) -0.2100(5) 0.2033(5) 0.088(2) Uani 1 d .
C20 C -0.0079(5) -0.2685(6) 0.2514(5) 0.107(3) Uani 1 d .
H20A H 0.0399(5) -0.2477(6) 0.3072(5) 0.129 Uiso 1 calc R
C21 C -0.0848(7) -0.3593(7) 0.2199(8) 0.160(5) Uani 1 d .
H21A H -0.0912(7) -0.3990(7) 0.2552(8) 0.192 Uiso 1 calc R
C22 C -0.1508(9) -0.3910(9) 0.1382(11) 0.228(9) Uani 1 d .
H22A H -0.2041(9) -0.4523(9) 0.1172(11) 0.274 Uiso 1 calc R
C23 C -0.1410(10) -0.3352(10) 0.0863(10) 0.281(12) Uani 1 d .
H23A H -0.1842(10) -0.3583(10) 0.0279(10) 0.338 Uiso 1 calc R
C24 C -0.0667(7) -0.2448(7) 0.1215(7) 0.189(7) Uani 1 d .
H24A H -0.0608(7) -0.2043(7) 0.0868(7) 0.227 Uiso 1 calc R
C25 C 0.0403(4) -0.0397(4) 0.2166(4) 0.069(2) Uani 1 d .
C26 C -0.0262(5) -0.0224(7) 0.2515(6) 0.108(3) Uani 1 d .
H26A H -0.0494(5) -0.0578(7) 0.2867(6) 0.130 Uiso 1 calc R
C27 C -0.0600(7) 0.0462(8) 0.2363(7) 0.133(4) Uani 1 d .
H27A H -0.1071(7) 0.0576(8) 0.2600(7) 0.159 Uiso 1 calc R
C28 C -0.0254(7) 0.0962(7) 0.1874(7) 0.118(3) Uani 1 d .
H28A H -0.0495(7) 0.1426(7) 0.1758(7) 0.141 Uiso 1 calc R
C29 C 0.0430(5) 0.0825(6) 0.1541(5) 0.092(2) Uani 1 d .
H29A H 0.0681(5) 0.1203(6) 0.1212(5) 0.110 Uiso 1 calc R
C30 C 0.0761(4) 0.0125(5) 0.1688(4) 0.074(2) Uani 1 d .
H30A H 0.1235(4) 0.0016(5) 0.1453(4) 0.088 Uiso 1 calc R
C31 C 0.3823(4) 0.1597(7) 0.1345(4) 0.090(2) Uani 1 d .
C32 C 0.3192(7) 0.0673(9) 0.0934(6) 0.172(6) Uani 1 d .
H32A H 0.3369(7) 0.0185(9) 0.1081(6) 0.206 Uiso 1 calc R
C33 C 0.2278(8) 0.0379(13) 0.0294(8) 0.214(9) Uani 1 d .
H33A H 0.1868(8) -0.0284(13) -0.0031(8) 0.256 Uiso 1 calc R
C34 C 0.2022(9) 0.1129(18) 0.0173(8) 0.195(9) Uani 1 d .
H34A H 0.1399(9) 0.0981(18) -0.0221(8) 0.234 Uiso 1 calc R
C35 C 0.2636(11) 0.2051(15) 0.0602(7) 0.200(9) Uani 1 d .
H35A H 0.2450(11) 0.2553(15) 0.0504(7) 0.240 Uiso 1 calc R
C36 C 0.3554(7) 0.2290(9) 0.1195(5) 0.133(4) Uani 1 d .
H36A H 0.3987(7) 0.2951(9) 0.1492(5) 0.160 Uiso 1 calc R
C37 C 0.5603(4) 0.2283(5) 0.1710(4) 0.075(2) Uani 1 d .
C38 C 0.6365(5) 0.3128(6) 0.2259(4) 0.092(2) Uani 1 d .
H38A H 0.6359(5) 0.3451(6) 0.2815(4) 0.110 Uiso 1 calc R
C39 C 0.7161(6) 0.3512(7) 0.1985(6) 0.117(3) Uani 1 d .
H39A H 0.7708(6) 0.4087(7) 0.2365(6) 0.141 Uiso 1 calc R
C40 C 0.7140(6) 0.3054(8) 0.1174(6) 0.128(4) Uani 1 d .
H40A H 0.7674(6) 0.3319(8) 0.0989(6) 0.154 Uiso 1 calc R
C41 C 0.6370(7) 0.2225(8) 0.0622(6) 0.131(3) Uani 1 d .
H41A H 0.6364(7) 0.1913(8) 0.0057(6) 0.157 Uiso 1 calc R
C42 C 0.5598(6) 0.1844(7) 0.0894(5) 0.110(3) Uani 1 d .
H42A H 0.5054(6) 0.1268(7) 0.0510(5) 0.132 Uiso 1 calc R
C43 C 0.5192(5) -0.1237(6) 0.1947(5) 0.104(3) Uani 1 d .
C44 C 0.5489(7) -0.0553(9) 0.1581(5) 0.145(4) Uani 1 d .
H44A H 0.5162(7) -0.0132(9) 0.1570(5) 0.174 Uiso 1 calc R
C45 C 0.6204(12) -0.0414(18) 0.1234(8) 0.267(15) Uani 1 d .
H45A H 0.6438(12) 0.0129(18) 0.1055(8) 0.321 Uiso 1 calc R
C46 C 0.6563(15) -0.1100(26) 0.1157(13) 0.282(18) Uani 1 d .
H46A H 0.7041(15) -0.1074(26) 0.0883(13) 0.339 Uiso 1 calc R
C47 C 0.6253(17) -0.1803(20) 0.1459(18) 0.332(18) Uani 1 d .
H47A H 0.6527(17) -0.2271(20) 0.1409(18) 0.399 Uiso 1 calc R
C48 C 0.5511(11) -0.1901(13) 0.1867(10) 0.224(8) Uani 1 d .
H48A H 0.5277(11) -0.2429(13) 0.2063(10) 0.269 Uiso 1 calc R
C49 C 0.3467(5) -0.1941(5) 0.1821(4) 0.078(2) Uani 1 d .
C50 C 0.3114(10) -0.2872(6) 0.1778(7) 0.236(9) Uani 1 d .
H50A H 0.3518(10) -0.3060(6) 0.2158(7) 0.283 Uiso 1 calc R
C51 C 0.2255(11) -0.3546(9) 0.1256(9) 0.246(10) Uani 1 d .
H51A H 0.2096(11) -0.4210(9) 0.1189(9) 0.295 Uiso 1 calc R
C52 C 0.1622(8) -0.3273(7) 0.0829(6) 0.158(5) Uani 1 d .
H52A H 0.1002(8) -0.3745(7) 0.0441(6) 0.189 Uiso 1 calc R
C53 C 0.1847(6) -0.2343(7) 0.0940(5) 0.112(3) Uani 1 d .
H53A H 0.1363(6) -0.2139(7) 0.0695(5) 0.134 Uiso 1 calc R
C54 C 0.2777(5) -0.1679(6) 0.1409(5) 0.096(2) Uani 1 d .
H54A H 0.2946(5) -0.1021(6) 0.1449(5) 0.116 Uiso 1 calc R
C55 C 0.5010(5) -0.3434(5) 0.3653(4) 0.070(2) Uani 1 d .
C56 C 0.5786(7) -0.3435(7) 0.3350(5) 0.109(3) Uani 1 d .
H56A H 0.6435(7) -0.2985(7) 0.3684(5) 0.131 Uiso 1 calc R
C57 C 0.5564(10) -0.4123(10) 0.2541(7) 0.143(4) Uani 1 d .
H57A H 0.6070(10) -0.4120(10) 0.2309(7) 0.171 Uiso 1 calc R
C58 C 0.4615(11) -0.4817(8) 0.2060(6) 0.131(4) Uani 1 d .
H58A H 0.4485(11) -0.5284(8) 0.1514(6) 0.157 Uiso 1 calc R
C59 C 0.3865(9) -0.4820(6) 0.2386(6) 0.125(3) Uani 1 d .
H59A H 0.3214(9) -0.5275(6) 0.2068(6) 0.150 Uiso 1 calc R
C60 C 0.4103(6) -0.4127(5) 0.3200(4) 0.092(2) Uani 1 d .
H60A H 0.3605(6) -0.4144(5) 0.3447(4) 0.110 Uiso 1 calc R
C61 C 0.5776(4) -0.2831(4) 0.5255(3) 0.0609(13) Uani 1 d .
C62 C 0.6780(4) -0.2317(5) 0.5619(4) 0.079(2) Uani 1 d .
H62A H 0.7100(4) -0.1896(5) 0.5351(4) 0.094 Uiso 1 calc R
C63 C 0.7320(5) -0.2394(6) 0.6343(5) 0.095(2) Uani 1 d .
H63A H 0.8006(5) -0.2041(6) 0.6573(5) 0.114 Uiso 1 calc R
C64 C 0.6858(7) -0.2991(7) 0.6738(5) 0.102(2) Uani 1 d .
H64A H 0.7224(7) -0.3067(7) 0.7237(5) 0.122 Uiso 1 calc R
C65 C 0.5844(8) -0.3489(7) 0.6400(6) 0.116(3) Uani 1 d .
H65A H 0.5520(8) -0.3881(7) 0.6686(6) 0.139 Uiso 1 calc R
C66 C 0.5313(6) -0.3414(6) 0.5657(5) 0.094(2) Uani 1 d .
H66A H 0.4627(6) -0.3766(6) 0.5423(5) 0.113 Uiso 1 calc R
C67 C 0.1987(4) -0.4743(4) 0.4708(4) 0.075(2) Uani 1 d .
C68 C 0.2709(9) -0.5049(10) 0.4895(8) 0.168(5) Uani 1 d .
H68A H 0.3163(9) -0.4963(10) 0.4592(8) 0.202 Uiso 1 calc R
C69 C 0.2795(12) -0.5494(10) 0.5531(8) 0.187(6) Uani 1 d .
H69A H 0.3273(12) -0.5751(10) 0.5641(8) 0.224 Uiso 1 calc R
C70 C 0.2140(11) -0.5541(7) 0.5999(7) 0.143(4) Uani 1 d .
H70A H 0.2163(11) -0.5851(7) 0.6424(7) 0.172 Uiso 1 calc R
C71 C 0.1499(7) -0.5162(10) 0.5858(6) 0.139(4) Uani 1 d .
H71A H 0.1104(7) -0.5150(10) 0.6215(6) 0.167 Uiso 1 calc R
C72 C 0.1395(6) -0.4781(7) 0.5191(5) 0.110(3) Uani 1 d .
H72A H 0.0902(6) -0.4545(7) 0.5072(5) 0.132 Uiso 1 calc R
C73 C 0.1274(4) -0.4976(4) 0.3160(4) 0.078(2) Uani 1 d .
C74 C 0.0771(12) -0.4769(7) 0.2585(8) 0.262(11) Uani 1 d .
H74A H 0.0767(12) -0.4140(7) 0.2736(8) 0.315 Uiso 1 calc R
C75 C 0.0215(11) -0.5427(8) 0.1730(9) 0.256(11) Uani 1 d .
H75A H -0.0073(11) -0.5188(8) 0.1316(9) 0.307 Uiso 1 calc R
C76 C 0.0081(8) -0.6259(6) 0.1490(7) 0.140(4) Uani 1 d .
H76A H -0.0376(8) -0.6719(6) 0.0944(7) 0.168 Uiso 1 calc R
C77 C 0.0637(22) -0.6473(9) 0.2064(10) 0.396(21) Uani 1 d .
H77A H 0.0682(22) -0.7081(9) 0.1892(10) 0.475 Uiso 1 calc R
C78 C 0.1172(17) -0.5821(7) 0.2937(8) 0.329(16) Uani 1 d .
H78A H 0.1460(17) -0.6051(7) 0.3359(8) 0.395 Uiso 1 calc R
O13 O 0.5356(17) -0.5313(18) 0.0113(14) 0.191(7) Uiso 0.50 d P
C79 C 0.4192(17) -0.5683(18) -0.0337(14) 0.267(9) Uiso 1 d .
C80 C 0.5053(25) -0.6226(26) 0.0049(21) 0.198(11) Uiso 0.50 d P
C81 C 0.5961(23) -0.5554(23) 0.0362(19) 0.180(10) Uiso 0.50 d P
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
O11 Mg1 O3 91.78(14) . .
O11 Mg1 O1 94.20(15) . .
O3 Mg1 O1 95.80(15) . .
O11 Mg1 O9 87.94(15) . .
O3 Mg1 O9 164.1(2) . .
O1 Mg1 O9 100.06(13) . .
O11 Mg1 O7 165.6(2) . .
O3 Mg1 O7 89.62(13) . .
O1 Mg1 O7 99.88(13) . .
O9 Mg1 O7 86.83(13) . .
O11 Mg1 Mg3 77.76(11) . 2_656
O3 Mg1 Mg3 126.01(12) . 2_656
O1 Mg1 Mg3 34.55(9) . 2_656
O9 Mg1 Mg3 69.41(10) . 2_656
O7 Mg1 Mg3 112.68(10) . 2_656
O11 Mg1 Mg2 157.18(13) . .
O3 Mg1 Mg2 68.98(11) . .
O1 Mg1 Mg2 76.40(10) . .
O9 Mg1 Mg2 113.96(10) . .
O7 Mg1 Mg2 33.39(9) . .
Mg3 Mg1 Mg2 103.16(5) 2_656 .
O5 Mg2 O4 93.40(14) . .
O5 Mg2 O7 94.45(14) . .
O4 Mg2 O7 94.10(14) . .
O5 Mg2 O2 168.1(2) . .
O4 Mg2 O2 87.02(14) . .
O7 Mg2 O2 97.38(13) . .
O5 Mg2 O10 91.06(12) . 2_656
O4 Mg2 O10 166.38(15) . 2_656
O7 Mg2 O10 98.38(12) . 2_656
O2 Mg2 O10 85.98(12) . 2_656
O5 Mg2 Mg1 123.50(12) . .
O4 Mg2 Mg1 76.65(10) . .
O7 Mg2 Mg1 33.61(8) . .
O2 Mg2 Mg1 68.16(10) . .
O10 Mg2 Mg1 111.33(9) 2_656 .
O5 Mg2 Mg3 68.65(9) . .
O4 Mg2 Mg3 158.44(12) . .
O7 Mg2 Mg3 76.21(9) . .
O2 Mg2 Mg3 113.04(10) . .
O10 Mg2 Mg3 33.27(8) 2_656 .
Mg1 Mg2 Mg3 102.76(5) . .
O6 Mg3 O12 93.66(15) . 2_656
O6 Mg3 O10 95.83(13) . 2_656
O12 Mg3 O10 94.53(14) 2_656 2_656
O6 Mg3 O8 87.67(14) . .
O12 Mg3 O8 168.08(15) 2_656 .
O10 Mg3 O8 97.12(13) 2_656 .
O6 Mg3 O1 163.5(2) . 2_656
O12 Mg3 O1 90.30(13) 2_656 2_656
O10 Mg3 O1 99.87(13) 2_656 2_656
O8 Mg3 O1 85.24(14) . 2_656
O6 Mg3 Mg1 159.23(13) . 2_656
O12 Mg3 Mg1 68.62(10) 2_656 2_656
O10 Mg3 Mg1 75.69(9) 2_656 2_656
O8 Mg3 Mg1 111.95(11) . 2_656
O1 Mg3 Mg1 34.30(10) 2_656 2_656
O6 Mg3 Mg2 76.89(10) . .
O12 Mg3 Mg2 123.36(12) 2_656 .
O10 Mg3 Mg2 34.05(8) 2_656 .
O8 Mg3 Mg2 68.47(9) . .
O1 Mg3 Mg2 114.00(10) 2_656 .
Mg1 Mg3 Mg2 103.28(5) 2_656 .
C1 O1 Mg1 118.4(3) . .
C1 O1 Mg3 130.0(3) . 2_656
Mg1 O1 Mg3 111.2(2) . 2_656
C1 O2 Mg2 137.6(3) . .
C2 O3 Mg1 139.4(3) . .
C2 O4 Mg2 126.7(3) . .
C3 O5 Mg2 138.8(3) . .
C3 O6 Mg3 126.8(3) . .
C4 O7 Mg2 119.3(3) . .
C4 O7 Mg1 127.4(3) . .
Mg2 O7 Mg1 113.00(14) . .
C4 O8 Mg3 137.3(3) . .
C5 O9 Mg1 135.3(3) . .
C5 O10 Mg3 118.8(3) . 2_656
C5 O10 Mg2 128.5(3) . 2_656
Mg3 O10 Mg2 112.68(14) 2_656 2_656
C6 O11 Mg1 125.1(3) . .
C6 O12 Mg3 138.8(3) . 2_656
C1 N1 C13 119.9(4) . .
C1 N1 C7 121.4(4) . .
C13 N1 C7 118.5(4) . .
C2 N2 C19 122.6(5) . .
C2 N2 C25 120.6(4) . .
C19 N2 C25 116.7(4) . .
C3 N3 C37 121.5(4) . .
C3 N3 C31 121.0(4) . .
C37 N3 C31 117.5(4) . .
C4 N4 C49 121.4(4) . .
C4 N4 C43 118.5(4) . .
C49 N4 C43 119.2(4) . .
C5 N5 C55 121.7(4) . .
C5 N5 C61 120.1(4) . .
C55 N5 C61 116.2(4) . .
C6 N6 C73 123.0(5) . .
C6 N6 C67 118.8(5) . .
C73 N6 C67 118.1(4) . .
O2 C1 O1 124.9(4) . .
O2 C1 N1 119.4(4) . .
O1 C1 N1 115.7(4) . .
O3 C2 O4 127.5(4) . .
O3 C2 N2 117.5(4) . .
O4 C2 N2 115.0(5) . .
O6 C3 O5 127.6(4) . .
O6 C3 N3 116.0(4) . .
O5 C3 N3 116.4(4) . .
O8 C4 O7 125.0(4) . .
O8 C4 N4 119.1(4) . .
O7 C4 N4 116.0(4) . .
O9 C5 O10 124.0(4) . .
O9 C5 N5 119.6(4) . .
O10 C5 N5 116.3(4) . .
O12 C6 O11 127.5(4) . .
O12 C6 N6 116.0(4) . .
O11 C6 N6 116.4(5) . .
C12 C7 C8 118.4(6) . .
C12 C7 N1 119.6(6) . .
C8 C7 N1 122.0(6) . .
C9 C8 C7 122.3(7) . .
C8 C9 C10 118.6(7) . .
C11 C10 C9 118.0(7) . .
C12 C11 C10 122.6(8) . .
C7 C12 C11 120.0(8) . .
C14 C13 C18 120.8(6) . .
C14 C13 N1 118.7(6) . .
C18 C13 N1 120.4(6) . .
C13 C14 C15 121.4(9) . .
C16 C15 C14 118.0(10) . .
C15 C16 C17 121.5(9) . .
C18 C17 C16 119.5(9) . .
C13 C18 C17 118.7(9) . .
C20 C19 C24 118.1(6) . .
C20 C19 N2 123.9(6) . .
C24 C19 N2 118.1(6) . .
C19 C20 C21 120.4(7) . .
C22 C21 C20 119.8(9) . .
C21 C22 C23 120.5(9) . .
C22 C23 C24 117.5(10) . .
C19 C24 C23 123.5(9) . .
C30 C25 C26 120.1(6) . .
C30 C25 N2 121.4(6) . .
C26 C25 N2 118.5(6) . .
C25 C26 C27 120.6(8) . .
C28 C27 C26 118.9(8) . .
C27 C28 C29 121.7(8) . .
C28 C29 C30 119.2(7) . .
C25 C30 C29 119.5(6) . .
C36 C31 C32 118.6(8) . .
C36 C31 N3 120.8(8) . .
C32 C31 N3 120.5(8) . .
C31 C32 C33 123.9(12) . .
C34 C33 C32 115.1(14) . .
C35 C34 C33 121.0(12) . .
C34 C35 C36 120.7(16) . .
C31 C36 C35 120.4(12) . .
C38 C37 C42 120.2(6) . .
C38 C37 N3 122.3(6) . .
C42 C37 N3 117.5(6) . .
C37 C38 C39 118.8(7) . .
C40 C39 C38 119.6(8) . .
C39 C40 C41 121.3(7) . .
C40 C41 C42 119.1(8) . .
C37 C42 C41 120.9(8) . .
C48 C43 C44 119.0(10) . .
C48 C43 N4 121.2(11) . .
C44 C43 N4 119.3(9) . .
C45 C44 C43 126.2(17) . .
C46 C45 C44 115.1(25) . .
C47 C46 C45 120.0(18) . .
C46 C47 C48 123.0(26) . .
C43 C48 C47 116.1(20) . .
C50 C49 C54 113.3(8) . .
C50 C49 N4 123.6(7) . .
C54 C49 N4 122.8(6) . .
C51 C50 C49 125.6(10) . .
C52 C51 C50 118.1(11) . .
C51 C52 C53 120.3(9) . .
C52 C53 C54 119.7(9) . .
C49 C54 C53 121.3(8) . .
C60 C55 C56 120.3(6) . .
C60 C55 N5 122.6(6) . .
C56 C55 N5 117.0(6) . .
C57 C56 C55 117.4(9) . .
C56 C57 C58 121.9(9) . .
C59 C58 C57 119.6(9) . .
C58 C59 C60 117.6(10) . .
C55 C60 C59 123.1(8) . .
C66 C61 C62 118.7(6) . .
C66 C61 N5 121.9(5) . .
C62 C61 N5 119.4(5) . .
C63 C62 C61 122.4(7) . .
C62 C63 C64 118.9(7) . .
C63 C64 C65 119.6(7) . .
C66 C65 C64 120.5(8) . .
C61 C66 C65 119.8(7) . .
C68 C67 C72 119.8(7) . .
C68 C67 N6 120.1(7) . .
C72 C67 N6 120.1(6) . .
C67 C68 C69 120.7(10) . .
C68 C69 C70 116.9(10) . .
C71 C70 C69 121.1(9) . .
C70 C71 C72 120.4(10) . .
C67 C72 C71 120.7(9) . .
C78 C73 C74 114.2(10) . .
C78 C73 N6 119.8(8) . .
C74 C73 N6 125.9(7) . .
C73 C74 C75 123.1(12) . .
C76 C75 C74 124.6(11) . .
C75 C76 C77 112.5(10) . .
C76 C77 C78 122.0(17) . .
C73 C78 C77 122.1(13) . .
C81 O13 C80 65.4(22) . .
C81 O13 C79 105.6(29) . 2_645
C80 O13 C79 168.6(28) . 2_645
C81 O13 C79 143.9(31) . .
C80 O13 C79 78.6(23) . .
C79 O13 C79 110.4(22) 2_645 .
C81 O13 O13 166.8(34) . 2_645
C80 O13 O13 126.9(29) . 2_645
C79 O13 O13 61.6(17) 2_645 2_645
C79 O13 O13 48.8(13) . 2_645
O13 C79 O13 69.6(22) 2_645 .
O13 C79 C80 112.6(24) 2_645 .
O13 C79 C80 43.3(13) . .
O13 C79 C81 33.1(13) 2_645 2_645
O13 C79 C81 102.7(21) . 2_645
C80 C79 C81 145.7(20) . 2_645
O13 C80 C81 51.4(19) . .
O13 C80 C79 58.1(19) . .
C81 C80 C79 109.5(29) . .
O13 C81 C80 63.2(23) . .
O13 C81 C79 41.3(19) . 2_645
C80 C81 C79 104.3(27) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O11 1.993(3) .
Mg1 O3 1.998(4) .
Mg1 O1 2.040(4) .
Mg1 O9 2.046(3) .
Mg1 O7 2.054(3) .
Mg1 Mg3 3.377(2) 2_656
Mg1 Mg2 3.415(2) .
Mg2 O5 2.000(3) .
Mg2 O4 2.008(3) .
Mg2 O7 2.042(3) .
Mg2 O2 2.046(3) .
Mg2 O10 2.074(3) 2_656
Mg2 Mg3 3.417(2) .
Mg3 O6 1.989(3) .
Mg3 O12 2.008(3) 2_656
Mg3 O10 2.032(3) 2_656
Mg3 O8 2.053(4) .
Mg3 O1 2.054(3) 2_656
Mg3 Mg1 3.377(2) 2_656
O1 C1 1.286(5) .
O1 Mg3 2.054(3) 2_656
O2 C1 1.235(5) .
O3 C2 1.240(6) .
O4 C2 1.262(6) .
O5 C3 1.256(5) .
O6 C3 1.253(5) .
O7 C4 1.287(5) .
O8 C4 1.234(5) .
O9 C5 1.249(5) .
O10 C5 1.282(5) .
O10 Mg3 2.032(3) 2_656
O10 Mg2 2.074(3) 2_656
O11 C6 1.255(6) .
O12 C6 1.248(6) .
O12 Mg3 2.008(3) 2_656
N1 C1 1.367(6) .
N1 C13 1.418(7) .
N1 C7 1.456(7) .
N2 C2 1.404(6) .
N2 C19 1.434(7) .
N2 C25 1.444(7) .
N3 C3 1.401(6) .
N3 C37 1.439(7) .
N3 C31 1.443(7) .
N4 C4 1.366(6) .
N4 C49 1.422(7) .
N4 C43 1.434(8) .
N5 C5 1.353(6) .
N5 C55 1.437(7) .
N5 C61 1.464(6) .
N6 C6 1.401(6) .
N6 C73 1.424(8) .
N6 C67 1.437(7) .
C7 C12 1.345(9) .
C7 C8 1.364(8) .
C8 C9 1.360(9) .
C9 C10 1.379(11) .
C10 C11 1.357(11) .
C11 C12 1.349(10) .
C13 C14 1.372(10) .
C13 C18 1.378(9) .
C14 C15 1.385(11) .
C15 C16 1.372(13) .
C16 C17 1.396(13) .
C17 C18 1.393(11) .
C19 C20 1.345(9) .
C19 C24 1.357(10) .
C20 C21 1.391(10) .
C21 C22 1.361(14) .
C22 C23 1.36(2) .
C23 C24 1.370(12) .
C25 C30 1.352(8) .
C25 C26 1.361(9) .
C26 C27 1.381(12) .
C27 C28 1.339(12) .
C28 C29 1.355(11) .
C29 C30 1.391(9) .
C31 C36 1.330(12) .
C31 C32 1.336(13) .
C32 C33 1.413(12) .
C33 C34 1.39(3) .
C34 C35 1.33(2) .
C35 C36 1.401(14) .
C37 C38 1.365(9) .
C37 C42 1.370(10) .
C38 C39 1.411(9) .
C39 C40 1.362(12) .
C40 C41 1.358(12) .
C41 C42 1.378(10) .
C43 C48 1.27(2) .
C43 C44 1.355(14) .
C44 C45 1.34(2) .
C45 C46 1.35(4) .
C46 C47 1.31(5) .
C47 C48 1.45(2) .
C49 C50 1.346(10) .
C49 C54 1.362(10) .
C50 C51 1.318(13) .
C51 C52 1.32(2) .
C52 C53 1.325(13) .
C53 C54 1.366(10) .
C55 C60 1.352(9) .
C55 C56 1.405(9) .
C56 C57 1.396(13) .
C57 C58 1.401(14) .
C58 C59 1.391(14) .
C59 C60 1.398(11) .
C61 C66 1.369(9) .
C61 C62 1.391(8) .
C62 C63 1.358(9) .
C63 C64 1.373(11) .
C64 C65 1.400(12) .
C65 C66 1.375(10) .
C67 C68 1.351(11) .
C67 C72 1.351(10) .
C68 C69 1.406(13) .
C69 C70 1.41(2) .
C70 C71 1.312(15) .
C71 C72 1.383(13) .
C73 C78 1.221(13) .
C73 C74 1.265(12) .
C74 C75 1.409(15) .
C75 C76 1.190(14) .
C76 C77 1.31(2) .
C77 C78 1.42(2) .
O13 C81 1.14(3) .
O13 C80 1.31(3) .
O13 C79 1.38(3) 2_645
O13 C79 1.62(3) .
O13 O13 1.73(5) 2_645
C79 O13 1.38(3) 2_645
C79 C80 1.87(4) .
C79 C81 2.02(4) 2_645
C80 C81 1.33(4) .
C81 C79 2.02(4) 2_645
