#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:10:25 +0100 (lun 09 de ene de 2017) $
#$Revision: 190093 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/69/7226972.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_7226972
loop_
_publ_author_name
'Vishnoi, Pratap'
'Kaleeswaran, D.'
'Kalita, Alok Ch.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Dependence of the SBU length on the size of metal ions in alkaline earth
 MOFs derived from a flexible C3-symmetric tricarboxylic acid
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9130
_journal_paper_doi               10.1039/C6CE01821A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C78 H84 Mg4 N2 O27'
_chemical_formula_weight         1578.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.321(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.746(6)
_cell_length_b                   34.094(13)
_cell_length_c                   19.114(8)
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     10574(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         18580
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1435P)²+6.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10827
_reflns_number_total             18580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01821a2.cif
_cod_data_source_block           Mg-TCMTB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226972--7226975.cif.
;
_cod_database_code               7226972
_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   0.981
_shelx_estimated_absorpt_t_max   0.981
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.51070(8) -0.16768(4) 1.53172(7) 0.0320(3) Uani 1 1 d . .
Mg2 Mg 0.29403(8) -0.17762(4) 1.48228(7) 0.0313(3) Uani 1 1 d . .
Mg3 Mg 0.00449(8) -0.12496(4) 1.49347(7) 0.0351(3) Uani 1 1 d . .
Mg4 Mg 0.20476(8) 0.34618(4) 2.03863(8) 0.0380(4) Uani 1 1 d . .
O1 O 0.39749(17) -0.02413(10) 1.17212(15) 0.0466(8) Uani 1 1 d . .
O2 O 0.45717(19) -0.13378(9) 1.44583(17) 0.0484(8) Uani 1 1 d . .
O3 O 0.32171(18) -0.14162(9) 1.40636(16) 0.0440(8) Uani 1 1 d . .
O4 O 0.35688(16) -0.03383(10) 0.84183(15) 0.0430(8) Uani 1 1 d . .
O5 O 0.32177(18) -0.14042(9) 0.56548(16) 0.0423(8) Uani 1 1 d . .
O6 O 0.45896(18) -0.13850(10) 0.60329(17) 0.0476(8) Uani 1 1 d . .
O7 O 0.46154(19) 0.11985(9) 1.04791(18) 0.0515(9) Uani 1 1 d . .
O8 O 0.58687(16) 0.29197(8) 0.99159(16) 0.0381(7) Uani 1 1 d . .
O9 O 0.69040(18) 0.26994(9) 1.07617(18) 0.0484(9) Uani 1 1 d . .
O10 O -0.14615(18) -0.02280(12) 1.83368(16) 0.0568(10) Uani 1 1 d . .
O11 O -0.04366(17) -0.11050(10) 1.57793(16) 0.0445(8) Uani 1 1 d . .
O12 O -0.17725(18) -0.12749(10) 1.55672(16) 0.0481(8) Uani 1 1 d . .
O13 O -0.0364(3) 0.13467(13) 2.0028(4) 0.132(2) Uani 1 1 d . U
O14 O 0.1470(2) 0.29703(12) 2.0368(3) 0.0937(16) Uani 1 1 d . U
O15 O 0.0189(2) 0.31718(10) 1.99564(18) 0.0515(9) Uani 1 1 d . .
O16 O -0.11473(17) -0.00515(10) 2.16216(15) 0.0462(8) Uani 1 1 d . .
O17 O -0.24223(19) -0.11429(12) 2.38077(19) 0.0704(12) Uani 1 1 d . .
O18 O -0.11155(17) -0.11847(9) 2.42489(15) 0.0412(8) Uani 1 1 d . .
O19 O 0.5802(2) -0.20070(10) 1.62002(19) 0.0649(11) Uani 1 1 d D U
O20 O 0.0408(2) -0.06753(10) 1.47927(17) 0.0515(9) Uani 1 1 d . .
O21 O 0.60953(17) -0.12726(9) 1.55353(16) 0.0424(8) Uani 1 1 d . .
O22 O 0.68740(18) -0.17223(9) 1.46955(17) 0.0463(8) Uani 1 1 d . .
O23 O 0.56709(17) -0.19995(9) 1.46649(17) 0.0480(8) Uani 1 1 d . .
O24 O 0.25251(19) -0.21707(10) 1.55073(19) 0.0555(9) Uani 1 1 d . .
O25 O 0.11934(17) -0.13226(10) 1.56491(15) 0.0429(8) Uani 1 1 d . .
O26 O 0.05011(17) -0.13860(10) 1.40476(16) 0.0478(8) Uani 1 1 d . .
O27 O 0.17636(17) -0.15912(10) 1.45246(16) 0.0442(8) Uani 1 1 d . .
N2 N 0.1231(2) -0.01640(12) 1.4782(2) 0.0506(11) Uani 1 1 d . .
C1 C 0.3505(2) 0.00665(12) 1.0582(2) 0.0291(9) Uani 1 1 d . .
C2 C 0.3747(2) -0.01537(13) 1.0043(2) 0.0319(10) Uani 1 1 d . .
C3 C 0.3986(2) 0.00440(12) 0.94878(19) 0.0273(9) Uani 1 1 d . .
C4 C 0.3964(2) 0.04497(14) 0.9449(2) 0.0361(10) Uani 1 1 d . .
C5 C 0.3750(2) 0.06678(12) 1.0003(2) 0.0336(10) Uani 1 1 d . .
C6 C 0.3541(2) 0.04757(13) 1.0574(2) 0.0318(10) Uani 1 1 d . .
C7 C 0.3752(3) -0.05948(13) 1.0061(2) 0.0422(11) Uani 1 1 d . .
H7A H 0.3569 -0.0686 1.0482 0.063 Uiso 1 1 calc R U
H7B H 0.3379 -0.0696 0.9619 0.063 Uiso 1 1 calc R U
H7C H 0.4312 -0.0690 1.0092 0.063 Uiso 1 1 calc R U
C8 C 0.4144(3) 0.06660(16) 0.8797(3) 0.0567(14) Uani 1 1 d . .
H8A H 0.4101 0.0950 0.8863 0.085 Uiso 1 1 calc R U
H8B H 0.4702 0.0601 0.8759 0.085 Uiso 1 1 calc R U
H8C H 0.3743 0.0585 0.8355 0.085 Uiso 1 1 calc R U
C9 C 0.3353(3) 0.07064(15) 1.1189(2) 0.0491(13) Uani 1 1 d . .
H9A H 0.3219 0.0525 1.1542 0.074 Uiso 1 1 calc R U
H9B H 0.3836 0.0863 1.1423 0.074 Uiso 1 1 calc R U
H9C H 0.2884 0.0881 1.1002 0.074 Uiso 1 1 calc R U
C10 C 0.3244(2) -0.01501(14) 1.1180(2) 0.0376(11) Uani 1 1 d . .
H10A H 0.2874 0.0016 1.1385 0.045 Uiso 1 1 calc R U
H10B H 0.2946 -0.0394 1.0990 0.045 Uiso 1 1 calc R U
C11 C 0.3905(3) -0.04863(14) 1.2269(2) 0.0392(11) Uani 1 1 d . .
C12 C 0.4625(3) -0.05998(15) 1.2742(2) 0.0480(13) Uani 1 1 d . .
H12 H 0.5134 -0.0501 1.2680 0.058 Uiso 1 1 calc R U
C13 C 0.4629(3) -0.08527(15) 1.3304(3) 0.0474(13) Uani 1 1 d . .
H13 H 0.5137 -0.0931 1.3617 0.057 Uiso 1 1 calc R U
C14 C 0.3891(3) -0.09939(14) 1.3414(2) 0.0400(11) Uani 1 1 d . .
C15 C 0.3162(3) -0.08741(15) 1.2943(3) 0.0498(13) Uani 1 1 d . .
H15 H 0.2653 -0.0968 1.3011 0.060 Uiso 1 1 calc R U
C16 C 0.3156(3) -0.06230(16) 1.2379(3) 0.0511(13) Uani 1 1 d . .
H16 H 0.2649 -0.0543 1.2067 0.061 Uiso 1 1 calc R U
C17 C 0.3890(3) -0.12711(13) 1.4021(2) 0.0362(10) Uani 1 1 d . .
C18 C 0.4288(3) -0.01889(15) 0.8939(2) 0.0402(11) Uani 1 1 d . .
H18A H 0.4618 -0.0020 0.8695 0.048 Uiso 1 1 calc R U
H18B H 0.4639 -0.0409 0.9176 0.048 Uiso 1 1 calc R U
C19 C 0.3692(2) -0.05677(13) 0.7875(2) 0.0342(10) Uani 1 1 d . .
C20 C 0.4458(3) -0.06464(15) 0.7744(2) 0.0469(12) Uani 1 1 d . .
H20 H 0.4943 -0.0535 0.8043 0.056 Uiso 1 1 calc R U
C21 C 0.4508(3) -0.08905(14) 0.7170(2) 0.0450(12) Uani 1 1 d . .
H21 H 0.5034 -0.0949 0.7092 0.054 Uiso 1 1 calc R U
C22 C 0.3821(3) -0.10483(13) 0.6718(2) 0.0380(10) Uani 1 1 d . .
C23 C 0.3062(3) -0.09603(14) 0.6849(3) 0.0466(12) Uani 1 1 d . .
H23 H 0.2576 -0.1064 0.6537 0.056 Uiso 1 1 calc R U
C24 C 0.2993(3) -0.07274(16) 0.7419(2) 0.0476(13) Uani 1 1 d . .
H24 H 0.2466 -0.0676 0.7501 0.057 Uiso 1 1 calc R U
C25 C 0.3884(3) -0.12983(12) 0.6090(2) 0.0342(10) Uani 1 1 d . .
C26 C 0.3821(3) 0.11056(14) 1.0010(3) 0.0459(12) Uani 1 1 d . .
H26A H 0.3783 0.1206 0.9517 0.055 Uiso 1 1 calc R U
H26B H 0.3375 0.1225 1.0195 0.055 Uiso 1 1 calc R U
C27 C 0.4939(3) 0.15655(13) 1.0426(3) 0.0447(12) Uani 1 1 d . .
C28 C 0.4586(3) 0.18510(13) 0.9931(2) 0.0423(11) Uani 1 1 d . .
H28 H 0.4069 0.1804 0.9601 0.051 Uiso 1 1 calc R U
C29 C 0.4985(3) 0.22028(13) 0.9919(2) 0.0393(11) Uani 1 1 d . .
H29 H 0.4745 0.2395 0.9570 0.047 Uiso 1 1 calc R U
C30 C 0.5729(3) 0.22824(14) 1.0403(3) 0.0456(12) Uani 1 1 d . .
C31 C 0.6070(3) 0.19983(16) 1.0912(3) 0.0683(18) Uani 1 1 d . .
H31 H 0.6576 0.2049 1.1255 0.082 Uiso 1 1 calc R U
C32 C 0.5679(4) 0.16426(16) 1.0922(3) 0.0728(19) Uani 1 1 d . .
H32 H 0.5919 0.1450 1.1270 0.087 Uiso 1 1 calc R U
C33 C 0.6189(3) 0.26552(13) 1.0365(2) 0.0395(11) Uani 1 1 d . .
C34 C -0.1028(2) 0.01669(16) 1.9374(2) 0.0415(12) Uani 1 1 d . .
C35 C -0.1271(2) -0.00082(14) 1.9954(2) 0.0366(11) Uani 1 1 d . .
C36 C -0.1518(2) 0.02443(13) 2.0451(2) 0.0324(10) Uani 1 1 d . .
C37 C -0.1455(3) 0.06509(13) 2.0402(2) 0.0388(11) Uani 1 1 d . .
C38 C -0.1249(3) 0.08052(15) 1.9799(2) 0.0472(13) Uani 1 1 d . .
C39 C -0.1038(3) 0.05752(16) 1.9277(2) 0.0453(12) Uani 1 1 d . .
C40 C -0.1278(3) -0.04481(14) 2.0049(3) 0.0486(13) Uani 1 1 d . .
H40A H -0.1466 -0.0511 2.0483 0.073 Uiso 1 1 calc R U
H40B H -0.1653 -0.0567 1.9626 0.073 Uiso 1 1 calc R U
H40C H -0.0721 -0.0551 2.0100 0.073 Uiso 1 1 calc R U
C41 C -0.1583(3) 0.09084(17) 2.1018(3) 0.0609(15) Uani 1 1 d . .
H41A H -0.1724 0.0743 2.1390 0.091 Uiso 1 1 calc R U
H41B H -0.1075 0.1053 2.1228 0.091 Uiso 1 1 calc R U
H41C H -0.2032 0.1094 2.0832 0.091 Uiso 1 1 calc R U
C42 C -0.0843(3) 0.0753(2) 1.8623(3) 0.078(2) Uani 1 1 d . .
H42A H -0.0708 0.0544 1.8319 0.118 Uiso 1 1 calc R U
H42B H -0.1322 0.0900 1.8350 0.118 Uiso 1 1 calc R U
H42C H -0.0371 0.0930 1.8773 0.118 Uiso 1 1 calc R U
C43 C -0.0737(3) -0.00940(18) 1.8863(2) 0.0538(14) Uani 1 1 d . .
H43A H -0.0369 0.0052 1.8622 0.065 Uiso 1 1 calc R U
H43B H -0.0429 -0.0320 1.9124 0.065 Uiso 1 1 calc R U
C44 C -0.1331(3) -0.04548(17) 1.7780(2) 0.0506(13) Uani 1 1 d . .
C45 C -0.2041(3) -0.05833(17) 1.7283(2) 0.0538(14) Uani 1 1 d . .
H45 H -0.2570 -0.0519 1.7348 0.065 Uiso 1 1 calc R U
C46 C -0.1971(3) -0.08005(16) 1.6704(2) 0.0475(13) Uani 1 1 d . .
H46 H -0.2456 -0.0897 1.6380 0.057 Uiso 1 1 calc R U
C47 C -0.1208(3) -0.08843(15) 1.6576(2) 0.0412(11) Uani 1 1 d . .
C48 C -0.0513(3) -0.07547(15) 1.7081(2) 0.0439(12) Uani 1 1 d . .
H48 H 0.0016 -0.0817 1.7012 0.053 Uiso 1 1 calc R U
C49 C -0.0565(3) -0.05403(17) 1.7674(2) 0.0513(14) Uani 1 1 d . .
H49 H -0.0080 -0.0452 1.8008 0.062 Uiso 1 1 calc R U
C50 C -0.1133(3) -0.11043(13) 1.5928(2) 0.0365(10) Uani 1 1 d . .
C51 C -0.1844(2) 0.00611(15) 2.1039(2) 0.0412(11) Uani 1 1 d . .
H51A H -0.2196 0.0251 2.1217 0.049 Uiso 1 1 calc R U
H51B H -0.2180 -0.0172 2.0851 0.049 Uiso 1 1 calc R U
C52 C -0.1317(3) -0.02848(14) 2.2151(2) 0.0393(11) Uani 1 1 d . .
C53 C -0.2104(3) -0.03365(17) 2.2248(3) 0.0546(14) Uani 1 1 d . .
H53 H -0.2560 -0.0206 2.1942 0.066 Uiso 1 1 calc R U
C54 C -0.2219(3) -0.05759(16) 2.2787(3) 0.0533(13) Uani 1 1 d . .
H54 H -0.2758 -0.0608 2.2855 0.064 Uiso 1 1 calc R U
C55 C -0.1562(3) -0.07734(14) 2.3238(2) 0.0413(11) Uani 1 1 d . .
C56 C -0.0775(3) -0.06990(15) 2.3149(2) 0.0446(12) Uani 1 1 d . .
H56 H -0.0310 -0.0815 2.3472 0.054 Uiso 1 1 calc R U
C57 C -0.0660(3) -0.04627(15) 2.2608(2) 0.0460(12) Uani 1 1 d . .
H57 H -0.0120 -0.0421 2.2548 0.055 Uiso 1 1 calc R U
C58 C -0.1708(2) -0.10374(14) 2.3796(2) 0.0395(11) Uani 1 1 d . .
C59 C -0.1212(3) 0.12502(16) 1.9740(3) 0.0690(17) Uani 1 1 d . U
H59A H -0.1400 0.1335 1.9230 0.083 Uiso 1 1 calc R U
H59B H -0.1562 0.1377 2.0023 0.083 Uiso 1 1 calc R U
C60 C -0.0156(4) 0.1736(2) 2.0056(6) 0.120(3) Uani 1 1 d . U
C61 C 0.0673(4) 0.1818(2) 2.0359(8) 0.192(7) Uani 1 1 d . U
H61 H 0.1042 0.1612 2.0555 0.230 Uiso 1 1 calc R U
C62 C 0.0954(5) 0.2195(2) 2.0373(8) 0.196(7) Uani 1 1 d . U
H62 H 0.1526 0.2248 2.0546 0.235 Uiso 1 1 calc R U
C63 C 0.0409(4) 0.25024(18) 2.0136(5) 0.101(3) Uani 1 1 d . U
C64 C -0.0416(3) 0.24245(17) 1.9886(4) 0.0752(19) Uani 1 1 d . U
H64 H -0.0791 0.2635 1.9734 0.090 Uiso 1 1 calc R U
C65 C -0.0716(4) 0.20373(18) 1.9851(4) 0.089(2) Uani 1 1 d . U
H65 H -0.1290 0.1985 1.9691 0.107 Uiso 1 1 calc R U
C66 C 0.0712(3) 0.29138(17) 2.0154(4) 0.0662(16) Uani 1 1 d . U
C71 C 0.0821(4) -0.03164(18) 1.5887(3) 0.0670(16) Uani 1 1 d . .
H71A H 0.1172 -0.0089 1.6058 0.101 Uiso 1 1 calc R U
H71B H 0.0258 -0.0262 1.5923 0.101 Uiso 1 1 calc R U
H71C H 0.1036 -0.0545 1.6184 0.101 Uiso 1 1 calc R U
C72 C 0.0816(3) -0.03979(15) 1.5119(3) 0.0461(12) Uani 1 1 d . .
C73 C 0.1601(3) 0.02090(17) 1.5097(3) 0.0685(17) Uani 1 1 d . .
H73A H 0.1879 0.0336 1.4762 0.103 Uiso 1 1 calc R U
H73B H 0.1167 0.0382 1.5182 0.103 Uiso 1 1 calc R U
H73C H 0.2002 0.0157 1.5555 0.103 Uiso 1 1 calc R U
C74 C 0.1262(4) -0.02408(19) 1.4041(3) 0.0747(18) Uani 1 1 d . .
H74A H 0.1595 -0.0039 1.3883 0.112 Uiso 1 1 calc R U
H74B H 0.1510 -0.0499 1.4013 0.112 Uiso 1 1 calc R U
H74C H 0.0702 -0.0237 1.3728 0.112 Uiso 1 1 calc R U
C75 C 0.6339(3) -0.19898(14) 1.4506(2) 0.0423(11) Uani 1 1 d . .
C76 C 0.6561(4) -0.2334(2) 1.4095(4) 0.103(2) Uani 1 1 d . .
H76A H 0.7104 -0.2290 1.4002 0.155 Uiso 1 1 calc R U
H76B H 0.6575 -0.2574 1.4380 0.155 Uiso 1 1 calc R U
H76C H 0.6148 -0.2362 1.3634 0.155 Uiso 1 1 calc R U
C77 C 0.1172(3) -0.15293(14) 1.3992(2) 0.0405(11) Uani 1 1 d . .
C78 C 0.1271(3) -0.1608(2) 1.3252(3) 0.084(2) Uani 1 1 d . .
H78A H 0.0757 -0.1546 1.2896 0.126 Uiso 1 1 calc R U
H78B H 0.1718 -0.1446 1.3162 0.126 Uiso 1 1 calc R U
H78C H 0.1404 -0.1886 1.3210 0.126 Uiso 1 1 calc R U
C68 C 0.6317(8) -0.1663(3) 1.7305(4) 0.218(6) Uani 1 1 d D U
H68A H 0.6843 -0.1611 1.7655 0.328 Uiso 1 1 calc R U
H68B H 0.6070 -0.1414 1.7104 0.328 Uiso 1 1 calc R U
H68C H 0.5943 -0.1797 1.7547 0.328 Uiso 1 1 calc R U
N1 N 0.7302(7) -0.2046(3) 1.6751(6) 0.214(5) Uiso 1 1 d D .
C70 C 0.7381(8) -0.2340(4) 1.6177(7) 0.248(8) Uani 1 1 d D .
H70A H 0.7961 -0.2412 1.6244 0.373 Uiso 1 1 calc R U
H70B H 0.7058 -0.2575 1.6219 0.373 Uiso 1 1 calc R U
H70C H 0.7174 -0.2223 1.5698 0.373 Uiso 1 1 calc R U
C67 C 0.6466(5) -0.1919(3) 1.6703(5) 0.150(4) Uani 1 1 d D U
C69 C 0.8053(11) -0.1915(5) 1.7322(9) 0.467(16) Uani 1 1 d D .
H69A H 0.8545 -0.2042 1.7238 0.700 Uiso 1 1 calc R U
H69B H 0.8111 -0.1629 1.7297 0.700 Uiso 1 1 calc R U
H69C H 0.7988 -0.1988 1.7801 0.700 Uiso 1 1 calc R U
H21A H 0.6240 -0.1057 1.5384 0.080 Uiso 1 1 d . U
H21B H 0.6519 -0.1366 1.5837 0.080 Uiso 1 1 d . U
H24A H 0.2437 -0.2359 1.5779 0.080 Uiso 1 1 d . U
H24B H 0.2045 -0.2087 1.5281 0.080 Uiso 1 1 d . U
H25A H 0.1431 -0.1416 1.6063 0.080 Uiso 1 1 d . U
H25B H 0.1557 -0.1316 1.5403 0.080 Uiso 1 1 d . U
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'
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'
O O 0.0106 0.0060 '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
O2 Mg1 O6 95.08(15) . 1_556
O2 Mg1 O23 89.51(15) . .
O6 Mg1 O23 175.41(15) 1_556 .
O2 Mg1 O8 92.10(13) . 2_647
O6 Mg1 O8 91.40(13) 1_556 2_647
O23 Mg1 O8 88.32(13) . 2_647
O2 Mg1 O21 87.46(13) . .
O6 Mg1 O21 89.51(13) 1_556 .
O23 Mg1 O21 90.80(13) . .
O8 Mg1 O21 179.02(14) 2_647 .
O2 Mg1 O19 173.26(16) . .
O6 Mg1 O19 88.04(15) 1_556 .
O23 Mg1 O19 87.41(16) . .
O8 Mg1 O19 93.80(14) 2_647 .
O21 Mg1 O19 86.59(14) . .
O2 Mg1 Mg2 67.58(10) . .
O6 Mg1 Mg2 69.46(9) 1_556 .
O23 Mg1 Mg2 112.42(10) . .
O8 Mg1 Mg2 35.48(8) 2_647 .
O21 Mg1 Mg2 144.82(10) . .
O19 Mg1 Mg2 119.15(12) . .
O5 Mg2 O27 92.58(13) 1_556 .
O5 Mg2 O3 97.77(14) 1_556 .
O27 Mg2 O3 89.36(13) . .
O5 Mg2 O24 87.62(15) 1_556 .
O27 Mg2 O24 85.74(14) . .
O3 Mg2 O24 172.88(14) . .
O5 Mg2 O9 154.74(13) 1_556 2_647
O27 Mg2 O9 110.39(13) . 2_647
O3 Mg2 O9 93.01(14) . 2_647
O24 Mg2 O9 83.89(15) . 2_647
O5 Mg2 O8 95.72(12) 1_556 2_647
O27 Mg2 O8 169.84(14) . 2_647
O3 Mg2 O8 95.31(13) . 2_647
O24 Mg2 O8 88.74(13) . 2_647
O9 Mg2 O8 60.44(11) 2_647 2_647
O5 Mg2 C33 125.24(14) 1_556 2_647
O27 Mg2 C33 139.99(15) . 2_647
O3 Mg2 C33 96.95(15) . 2_647
O24 Mg2 C33 83.59(15) . 2_647
O9 Mg2 C33 30.14(12) 2_647 2_647
O8 Mg2 C33 30.44(12) 2_647 2_647
O5 Mg2 Mg1 72.83(9) 1_556 .
O27 Mg2 Mg1 156.17(12) . .
O3 Mg2 Mg1 74.54(9) . .
O24 Mg2 Mg1 111.68(10) . .
O9 Mg2 Mg1 88.30(9) 2_647 .
O8 Mg2 Mg1 33.72(8) 2_647 .
C33 Mg2 Mg1 61.10(11) 2_647 .
O5 Mg2 H24B 92.10(10) 1_556 .
O27 Mg2 H24B 62.98(10) . .
O3 Mg2 H24B 151.07(10) . .
O24 Mg2 H24B 23.02(9) . .
O9 Mg2 H24B 89.31(11) 2_647 .
O8 Mg2 H24B 110.74(10) 2_647 .
C33 Mg2 H24B 99.37(12) 2_647 .
Mg1 Mg2 H24B 134.38(6) . .
O15 Mg3 O11 91.70(15) 2_548 .
O15 Mg3 O18 89.67(14) 2_548 1_554
O11 Mg3 O18 88.99(13) . 1_554
O15 Mg3 O26 89.16(15) 2_548 .
O11 Mg3 O26 177.89(14) . .
O18 Mg3 O26 89.09(13) 1_554 .
O15 Mg3 O25 89.24(14) 2_548 .
O11 Mg3 O25 89.53(13) . .
O18 Mg3 O25 178.13(14) 1_554 .
O26 Mg3 O25 92.41(12) . .
O15 Mg3 O20 173.46(15) 2_548 .
O11 Mg3 O20 93.53(15) . .
O18 Mg3 O20 94.34(13) 1_554 .
O26 Mg3 O20 85.75(15) . .
O25 Mg3 O20 86.88(14) . .
O15 Mg3 Mg4 62.67(10) 2_548 2_548
O11 Mg3 Mg4 68.64(9) . 2_548
O18 Mg3 Mg4 35.59(9) 1_554 2_548
O26 Mg3 Mg4 110.12(10) . 2_548
O25 Mg3 Mg4 142.61(11) . 2_548
O20 Mg3 Mg4 123.06(11) . 2_548
O14 Mg4 O22 100.84(16) . 2_658
O14 Mg4 O12 112.0(2) . 2_558
O22 Mg4 O12 94.66(14) 2_658 2_558
O14 Mg4 O17 130.6(2) . 2_559
O22 Mg4 O17 98.97(15) 2_658 2_559
O12 Mg4 O17 110.84(18) 2_558 2_559
O14 Mg4 O18 95.13(16) . 2_559
O22 Mg4 O18 159.44(14) 2_658 2_559
O12 Mg4 O18 91.23(13) 2_558 2_559
O17 Mg4 O18 60.58(12) 2_559 2_559
O14 Mg4 C58 114.74(19) . 2_559
O22 Mg4 C58 129.29(15) 2_658 2_559
O12 Mg4 C58 103.36(16) 2_558 2_559
O17 Mg4 C58 30.33(13) 2_559 2_559
O18 Mg4 C58 30.28(11) 2_559 2_559
O14 Mg4 C66 20.35(16) . .
O22 Mg4 C66 118.67(17) 2_658 .
O12 Mg4 C66 99.10(17) 2_558 .
O17 Mg4 C66 129.42(18) 2_559 .
O18 Mg4 C66 79.62(15) 2_559 .
C58 Mg4 C66 104.81(17) 2_559 .
O14 Mg4 Mg3 76.63(12) . 2_558
O22 Mg4 Mg3 165.69(12) 2_658 2_558
O12 Mg4 Mg3 73.73(10) 2_558 2_558
O17 Mg4 Mg3 93.09(11) 2_559 2_558
O18 Mg4 Mg3 32.91(8) 2_559 2_558
C58 Mg4 Mg3 63.00(10) 2_559 2_558
C66 Mg4 Mg3 56.87(12) . 2_558
C11 O1 C10 117.9(3) . .
C17 O2 Mg1 142.0(3) . .
C17 O3 Mg2 130.6(3) . .
C19 O4 C18 118.0(3) . .
C25 O5 Mg2 134.2(3) . 1_554
C25 O6 Mg1 137.7(3) . 1_554
C27 O7 C26 118.2(3) . .
C33 O8 Mg1 141.9(3) . 2_657
C33 O8 Mg2 88.5(2) . 2_657
Mg1 O8 Mg2 110.80(14) 2_657 2_657
C33 O9 Mg2 90.3(3) . 2_657
C44 O10 C43 116.7(3) . .
C50 O11 Mg3 138.2(3) . .
C50 O12 Mg4 133.1(3) . 2_548
C60 O13 C59 117.2(5) . .
C66 O14 Mg4 127.1(4) . .
C66 O15 Mg3 143.3(4) . 2_558
C52 O16 C51 116.5(3) . .
C58 O17 Mg4 95.0(3) . 2_549
C58 O18 Mg3 160.4(3) . 1_556
C58 O18 Mg4 86.3(3) . 2_549
Mg3 O18 Mg4 111.49(14) 1_556 2_549
C67 O19 Mg1 131.3(5) . .
C72 O20 Mg3 142.3(3) . .
Mg1 O21 H21A 140.8(3) . .
Mg1 O21 H21B 111.5(2) . .
H21A O21 H21B 107.1(3) . .
C75 O22 Mg4 144.2(3) . 2_648
C75 O23 Mg1 135.8(3) . .
Mg2 O24 H24A 168.8(3) . .
Mg2 O24 H24B 83.5(2) . .
H24A O24 H24B 105.8(3) . .
Mg3 O25 H25A 142.7(3) . .
Mg3 O25 H25B 107.7(2) . .
H25A O25 H25B 106.7(3) . .
C77 O26 Mg3 132.4(3) . .
C77 O27 Mg2 143.7(3) . .
C72 N2 C74 120.9(4) . .
C72 N2 C73 122.6(5) . .
C74 N2 C73 116.1(5) . .
C6 C1 C2 120.2(4) . .
C6 C1 C10 121.0(4) . .
C2 C1 C10 118.7(4) . .
C3 C2 C1 119.0(4) . .
C3 C2 C7 119.9(4) . .
C1 C2 C7 121.1(4) . .
C4 C3 C2 120.9(4) . .
C4 C3 C18 120.0(4) . .
C2 C3 C18 119.1(4) . .
C3 C4 C5 119.6(4) . .
C3 C4 C8 120.9(4) . .
C5 C4 C8 119.4(4) . .
C6 C5 C4 120.1(4) . .
C6 C5 C26 119.8(4) . .
C4 C5 C26 119.8(4) . .
C5 C6 C1 119.8(4) . .
C5 C6 C9 120.5(4) . .
C1 C6 C9 119.7(4) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C10 C1 107.3(3) . .
O1 C10 H10A 110.3 . .
C1 C10 H10A 110.3 . .
O1 C10 H10B 110.3 . .
C1 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
O1 C11 C12 116.7(4) . .
O1 C11 C16 124.6(4) . .
C12 C11 C16 118.7(4) . .
C13 C12 C11 121.7(4) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.2(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 118.1(4) . .
C15 C14 C17 121.3(4) . .
C13 C14 C17 120.5(4) . .
C16 C15 C14 121.8(4) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C11 119.5(4) . .
C15 C16 H16 120.3 . .
C11 C16 H16 120.3 . .
O3 C17 O2 124.8(4) . .
O3 C17 C14 118.2(4) . .
O2 C17 C14 117.0(4) . .
O4 C18 C3 107.4(3) . .
O4 C18 H18A 110.2 . .
C3 C18 H18A 110.2 . .
O4 C18 H18B 110.2 . .
C3 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
O4 C19 C24 116.3(4) . .
O4 C19 C20 124.8(4) . .
C24 C19 C20 118.9(4) . .
C19 C20 C21 119.5(4) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 121.8(4) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 117.7(4) . .
C21 C22 C25 121.0(4) . .
C23 C22 C25 121.2(4) . .
C24 C23 C22 121.8(4) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C19 120.1(4) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
O6 C25 O5 125.0(4) . .
O6 C25 C22 117.5(4) . .
O5 C25 C22 117.5(4) . .
O7 C26 C5 106.5(3) . .
O7 C26 H26A 110.4 . .
C5 C26 H26A 110.4 . .
O7 C26 H26B 110.4 . .
C5 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
O7 C27 C32 115.1(4) . .
O7 C27 C28 125.4(4) . .
C32 C27 C28 119.5(4) . .
C29 C28 C27 119.8(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 121.3(4) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C31 118.6(4) . .
C29 C30 C33 121.5(4) . .
C31 C30 C33 119.8(4) . .
C32 C31 C30 120.5(5) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C27 120.3(5) . .
C31 C32 H32 119.9 . .
C27 C32 H32 119.9 . .
O9 C33 O8 120.2(4) . .
O9 C33 C30 119.8(4) . .
O8 C33 C30 119.9(4) . .
O9 C33 Mg2 59.5(2) . 2_657
O8 C33 Mg2 61.1(2) . 2_657
C30 C33 Mg2 171.5(3) . 2_657
C39 C34 C35 121.9(4) . .
C39 C34 C43 120.0(4) . .
C35 C34 C43 118.0(5) . .
C34 C35 C36 117.4(4) . .
C34 C35 C40 121.9(4) . .
C36 C35 C40 120.7(4) . .
C37 C36 C35 121.3(4) . .
C37 C36 C51 120.7(4) . .
C35 C36 C51 118.0(4) . .
C38 C37 C36 118.1(4) . .
C38 C37 C41 122.3(5) . .
C36 C37 C41 119.6(4) . .
C39 C38 C37 123.1(5) . .
C39 C38 C59 119.3(5) . .
C37 C38 C59 117.5(5) . .
C38 C39 C34 117.6(4) . .
C38 C39 C42 121.4(5) . .
C34 C39 C42 120.9(5) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O10 C43 C34 106.9(4) . .
O10 C43 H43A 110.3 . .
C34 C43 H43A 110.3 . .
O10 C43 H43B 110.3 . .
C34 C43 H43B 110.3 . .
H43A C43 H43B 108.6 . .
O10 C44 C49 124.3(4) . .
O10 C44 C45 115.6(4) . .
C49 C44 C45 120.0(4) . .
C46 C45 C44 119.7(4) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C47 121.5(4) . .
C45 C46 H46 119.2 . .
C47 C46 H46 119.2 . .
C46 C47 C48 117.6(4) . .
C46 C47 C50 121.6(4) . .
C48 C47 C50 120.8(4) . .
C49 C48 C47 122.1(4) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C48 C49 C44 119.1(4) . .
C48 C49 H49 120.5 . .
C44 C49 H49 120.5 . .
O12 C50 O11 125.5(4) . .
O12 C50 C47 117.0(4) . .
O11 C50 C47 117.5(4) . .
O16 C51 C36 108.2(3) . .
O16 C51 H51A 110.0 . .
C36 C51 H51A 110.0 . .
O16 C51 H51B 110.0 . .
C36 C51 H51B 110.0 . .
H51A C51 H51B 108.4 . .
C57 C52 O16 116.7(4) . .
C57 C52 C53 120.0(4) . .
O16 C52 C53 123.3(4) . .
C54 C53 C52 119.6(4) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C55 121.2(4) . .
C53 C54 H54 119.4 . .
C55 C54 H54 119.4 . .
C56 C55 C54 117.7(4) . .
C56 C55 C58 122.4(4) . .
C54 C55 C58 119.9(4) . .
C57 C56 C55 121.0(4) . .
C57 C56 H56 119.5 . .
C55 C56 H56 119.5 . .
C56 C57 C52 120.4(4) . .
C56 C57 H57 119.8 . .
C52 C57 H57 119.8 . .
O18 C58 O17 118.0(4) . .
O18 C58 C55 120.3(4) . .
O17 C58 C55 121.5(4) . .
O18 C58 Mg4 63.4(2) . 2_549
O17 C58 Mg4 54.7(2) . 2_549
C55 C58 Mg4 172.8(3) . 2_549
O13 C59 C38 104.8(4) . .
O13 C59 H59A 110.8 . .
C38 C59 H59A 110.8 . .
O13 C59 H59B 110.8 . .
C38 C59 H59B 110.8 . .
H59A C59 H59B 108.9 . .
O13 C60 C65 124.1(6) . .
O13 C60 C61 115.3(6) . .
C65 C60 C61 120.4(6) . .
C62 C61 C60 119.9(7) . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.5(7) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C64 C63 C62 119.5(6) . .
C64 C63 C66 119.9(5) . .
C62 C63 C66 120.6(6) . .
C63 C64 C65 121.0(6) . .
C63 C64 H64 119.5 . .
C65 C64 H64 119.5 . .
C60 C65 C64 118.3(6) . .
C60 C65 H65 120.9 . .
C64 C65 H65 120.9 . .
O15 C66 O14 125.3(5) . .
O15 C66 C63 116.9(5) . .
O14 C66 C63 117.8(5) . .
O15 C66 Mg4 92.9(3) . .
O14 C66 Mg4 32.5(3) . .
C63 C66 Mg4 150.1(4) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O20 C72 N2 120.2(5) . .
O20 C72 C71 120.4(5) . .
N2 C72 C71 119.4(5) . .
N2 C73 H73A 109.5 . .
N2 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N2 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N2 C74 H74A 109.5 . .
N2 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N2 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O23 C75 O22 124.8(4) . .
O23 C75 C76 117.6(4) . .
O22 C75 C76 117.4(4) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O27 C77 O26 122.8(4) . .
O27 C77 C78 119.4(4) . .
O26 C77 C78 117.6(4) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 N1 C69 125.1(13) . .
C67 N1 C70 114.1(9) . .
C69 N1 C70 120.7(13) . .
N1 C70 H70A 109.5 . .
N1 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N1 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O19 C67 N1 127.5(8) . .
O19 C67 C68 114.9(8) . .
N1 C67 C68 117.6(8) . .
N1 C69 H69A 109.5 . .
N1 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N1 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2 2.027(3) .
Mg1 O6 2.049(3) 1_556
Mg1 O23 2.059(3) .
Mg1 O8 2.098(3) 2_647
Mg1 O21 2.115(3) .
Mg1 O19 2.121(4) .
Mg1 Mg2 3.532(2) .
Mg2 O5 1.997(3) 1_556
Mg2 O27 2.013(3) .
Mg2 O3 2.040(3) .
Mg2 O24 2.111(4) .
Mg2 O9 2.158(4) 2_647
Mg2 O8 2.193(3) 2_647
Mg2 C33 2.504(5) 2_647
Mg2 H24B 2.1878(14) .
Mg3 O15 2.032(4) 2_548
Mg3 O11 2.035(3) .
Mg3 O18 2.070(3) 1_554
Mg3 O26 2.077(3) .
Mg3 O25 2.080(3) .
Mg3 O20 2.088(4) .
Mg3 Mg4 3.544(2) 2_548
Mg4 O14 1.931(4) .
Mg4 O22 1.954(3) 2_658
Mg4 O12 1.981(3) 2_558
Mg4 O17 2.026(4) 2_559
Mg4 O18 2.217(3) 2_559
Mg4 C58 2.474(5) 2_559
Mg4 C66 2.863(6) .
Mg4 Mg3 3.544(2) 2_558
O1 C11 1.366(5) .
O1 C10 1.428(5) .
O2 C17 1.257(5) .
O3 C17 1.251(5) .
O4 C19 1.357(5) .
O4 C18 1.451(5) .
O5 C25 1.269(5) .
O5 Mg2 1.997(3) 1_554
O6 C25 1.248(5) .
O6 Mg1 2.049(3) 1_554
O7 C27 1.377(5) .
O7 C26 1.443(5) .
O8 C33 1.269(5) .
O8 Mg1 2.098(3) 2_657
O8 Mg2 2.193(3) 2_657
O9 C33 1.257(5) .
O9 Mg2 2.158(4) 2_657
O10 C44 1.376(5) .
O10 C43 1.445(5) .
O11 C50 1.266(5) .
O12 C50 1.263(5) .
O12 Mg4 1.981(3) 2_548
O13 C60 1.371(8) .
O13 C59 1.429(6) .
O14 C66 1.249(6) .
O15 C66 1.233(6) .
O15 Mg3 2.032(4) 2_558
O16 C52 1.371(5) .
O16 C51 1.451(5) .
O17 C58 1.254(5) .
O17 Mg4 2.026(4) 2_549
O18 C58 1.250(5) .
O18 Mg3 2.070(3) 1_556
O18 Mg4 2.217(3) 2_549
O19 C67 1.312(7) .
O20 C72 1.240(6) .
O21 H21A 0.848(3) .
O21 H21B 0.858(3) .
O22 C75 1.267(5) .
O22 Mg4 1.954(3) 2_648
O23 C75 1.230(5) .
O24 H24A 0.860(3) .
O24 H24B 0.861(3) .
O25 H25A 0.854(3) .
O25 H25B 0.856(3) .
O26 C77 1.254(5) .
O27 C77 1.250(5) .
N2 C72 1.326(6) .
N2 C74 1.453(7) .
N2 C73 1.475(7) .
C1 C6 1.396(6) .
C1 C2 1.412(6) .
C1 C10 1.514(5) .
C2 C3 1.396(6) .
C2 C7 1.504(6) .
C3 C4 1.385(6) .
C3 C18 1.500(6) .
C4 C5 1.411(6) .
C4 C8 1.540(6) .
C5 C6 1.391(6) .
C5 C26 1.497(6) .
C6 C9 1.510(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.372(6) .
C11 C16 1.402(6) .
C12 C13 1.376(6) .
C12 H12 0.9500 .
C13 C14 1.390(6) .
C13 H13 0.9500 .
C14 C15 1.387(6) .
C14 C17 1.497(6) .
C15 C16 1.374(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.386(6) .
C19 C20 1.391(6) .
C20 C21 1.395(6) .
C20 H20 0.9500 .
C21 C22 1.367(6) .
C21 H21 0.9500 .
C22 C23 1.388(6) .
C22 C25 1.496(6) .
C23 C24 1.375(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.386(7) .
C27 C28 1.384(6) .
C28 C29 1.376(6) .
C28 H28 0.9500 .
C29 C30 1.383(6) .
C29 H29 0.9500 .
C30 C31 1.391(7) .
C30 C33 1.498(6) .
C31 C32 1.380(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 Mg2 2.504(5) 2_657
C34 C39 1.404(7) .
C34 C35 1.406(6) .
C34 C43 1.489(7) .
C35 C36 1.416(6) .
C35 C40 1.511(7) .
C36 C37 1.395(6) .
C36 C51 1.502(6) .
C37 C38 1.387(6) .
C37 C41 1.525(7) .
C38 C39 1.382(7) .
C38 C59 1.524(7) .
C39 C42 1.494(6) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C49 1.379(6) .
C44 C45 1.396(6) .
C45 C46 1.359(6) .
C45 H45 0.9500 .
C46 C47 1.389(6) .
C46 H46 0.9500 .
C47 C48 1.387(6) .
C47 C50 1.481(6) .
C48 C49 1.370(6) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C57 1.365(6) .
C52 C53 1.387(6) .
C53 C54 1.364(6) .
C53 H53 0.9500 .
C54 C55 1.393(6) .
C54 H54 0.9500 .
C55 C56 1.393(6) .
C55 C58 1.463(6) .
C56 C57 1.362(6) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 Mg4 2.474(5) 2_549
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C65 1.381(9) .
C60 C61 1.393(9) .
C61 C62 1.368(10) .
C61 H61 0.9500 .
C62 C63 1.389(9) .
C62 H62 0.9500 .
C63 C64 1.372(8) .
C63 C66 1.489(8) .
C64 C65 1.408(8) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C71 C72 1.491(7) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.511(7) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.489(6) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C68 C67 1.514(8) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
N1 C67 1.446(13) .
N1 C69 1.515(9) .
N1 C70 1.516(9) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 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
C6 C1 C2 C3 -2.7(5) . .
C10 C1 C2 C3 179.7(3) . .
C6 C1 C2 C7 177.0(4) . .
C10 C1 C2 C7 -0.5(5) . .
C1 C2 C3 C4 -2.0(5) . .
C7 C2 C3 C4 178.2(4) . .
C1 C2 C3 C18 176.5(3) . .
C7 C2 C3 C18 -3.3(5) . .
C2 C3 C4 C5 4.1(6) . .
C18 C3 C4 C5 -174.4(3) . .
C2 C3 C4 C8 -173.8(4) . .
C18 C3 C4 C8 7.7(6) . .
C3 C4 C5 C6 -1.6(6) . .
C8 C4 C5 C6 176.4(4) . .
C3 C4 C5 C26 172.8(4) . .
C8 C4 C5 C26 -9.2(6) . .
C4 C5 C6 C1 -3.0(6) . .
C26 C5 C6 C1 -177.5(3) . .
C4 C5 C6 C9 176.8(4) . .
C26 C5 C6 C9 2.4(6) . .
C2 C1 C6 C5 5.2(5) . .
C10 C1 C6 C5 -177.3(3) . .
C2 C1 C6 C9 -174.6(4) . .
C10 C1 C6 C9 2.9(5) . .
C11 O1 C10 C1 -170.8(4) . .
C6 C1 C10 O1 -92.9(4) . .
C2 C1 C10 O1 84.6(4) . .
C10 O1 C11 C12 173.8(4) . .
C10 O1 C11 C16 -6.9(7) . .
O1 C11 C12 C13 -178.6(5) . .
C16 C11 C12 C13 2.1(8) . .
C11 C12 C13 C14 -1.3(8) . .
C12 C13 C14 C15 0.3(7) . .
C12 C13 C14 C17 179.6(4) . .
C13 C14 C15 C16 0.0(8) . .
C17 C14 C15 C16 -179.3(5) . .
C14 C15 C16 C11 0.7(8) . .
O1 C11 C16 C15 179.0(5) . .
C12 C11 C16 C15 -1.7(8) . .
Mg2 O3 C17 O2 3.0(7) . .
Mg2 O3 C17 C14 -176.3(3) . .
Mg1 O2 C17 O3 6.9(8) . .
Mg1 O2 C17 C14 -173.8(4) . .
C15 C14 C17 O3 5.2(7) . .
C13 C14 C17 O3 -174.1(4) . .
C15 C14 C17 O2 -174.1(4) . .
C13 C14 C17 O2 6.6(7) . .
C19 O4 C18 C3 -178.5(4) . .
C4 C3 C18 O4 -101.0(4) . .
C2 C3 C18 O4 80.4(4) . .
C18 O4 C19 C24 175.5(4) . .
C18 O4 C19 C20 -5.3(7) . .
O4 C19 C20 C21 179.4(4) . .
C24 C19 C20 C21 -1.5(7) . .
C19 C20 C21 C22 1.7(7) . .
C20 C21 C22 C23 -0.5(7) . .
C20 C21 C22 C25 177.9(4) . .
C21 C22 C23 C24 -0.9(7) . .
C25 C22 C23 C24 -179.3(5) . .
C22 C23 C24 C19 1.1(8) . .
O4 C19 C24 C23 179.3(4) . .
C20 C19 C24 C23 0.1(7) . .
Mg1 O6 C25 O5 3.5(7) 1_554 .
Mg1 O6 C25 C22 -176.0(3) 1_554 .
Mg2 O5 C25 O6 8.9(7) 1_554 .
Mg2 O5 C25 C22 -171.6(3) 1_554 .
C21 C22 C25 O6 6.1(6) . .
C23 C22 C25 O6 -175.6(4) . .
C21 C22 C25 O5 -173.5(4) . .
C23 C22 C25 O5 4.8(6) . .
C27 O7 C26 C5 161.9(4) . .
C6 C5 C26 O7 79.4(5) . .
C4 C5 C26 O7 -95.1(5) . .
C26 O7 C27 C32 176.3(5) . .
C26 O7 C27 C28 -3.6(7) . .
O7 C27 C28 C29 -177.9(5) . .
C32 C27 C28 C29 2.2(8) . .
C27 C28 C29 C30 -1.5(7) . .
C28 C29 C30 C31 -0.2(8) . .
C28 C29 C30 C33 176.4(4) . .
C29 C30 C31 C32 1.1(9) . .
C33 C30 C31 C32 -175.6(6) . .
C30 C31 C32 C27 -0.3(10) . .
O7 C27 C32 C31 178.8(6) . .
C28 C27 C32 C31 -1.4(9) . .
Mg2 O9 C33 O8 -7.4(4) 2_657 .
Mg2 O9 C33 C30 170.2(4) 2_657 .
Mg1 O8 C33 O9 -115.4(5) 2_657 .
Mg2 O8 C33 O9 7.3(4) 2_657 .
Mg1 O8 C33 C30 67.0(6) 2_657 .
Mg2 O8 C33 C30 -170.3(4) 2_657 .
Mg1 O8 C33 Mg2 -122.8(4) 2_657 2_657
C29 C30 C33 O9 -172.2(4) . .
C31 C30 C33 O9 4.5(7) . .
C29 C30 C33 O8 5.4(7) . .
C31 C30 C33 O8 -177.9(5) . .
C39 C34 C35 C36 -1.0(6) . .
C43 C34 C35 C36 177.8(3) . .
C39 C34 C35 C40 178.6(4) . .
C43 C34 C35 C40 -2.6(6) . .
C34 C35 C36 C37 -5.4(6) . .
C40 C35 C36 C37 175.0(4) . .
C34 C35 C36 C51 175.2(3) . .
C40 C35 C36 C51 -4.3(6) . .
C35 C36 C37 C38 8.6(6) . .
C51 C36 C37 C38 -172.1(4) . .
C35 C36 C37 C41 -169.3(4) . .
C51 C36 C37 C41 10.0(6) . .
C36 C37 C38 C39 -5.6(6) . .
C41 C37 C38 C39 172.2(4) . .
C36 C37 C38 C59 177.9(4) . .
C41 C37 C38 C59 -4.3(6) . .
C37 C38 C39 C34 -0.6(6) . .
C59 C38 C39 C34 175.9(4) . .
C37 C38 C39 C42 178.2(4) . .
C59 C38 C39 C42 -5.3(6) . .
C35 C34 C39 C38 3.9(6) . .
C43 C34 C39 C38 -174.9(4) . .
C35 C34 C39 C42 -174.9(4) . .
C43 C34 C39 C42 6.3(6) . .
C44 O10 C43 C34 175.9(4) . .
C39 C34 C43 O10 -96.6(5) . .
C35 C34 C43 O10 84.6(5) . .
C43 O10 C44 C49 -4.0(8) . .
C43 O10 C44 C45 179.5(5) . .
O10 C44 C45 C46 178.3(5) . .
C49 C44 C45 C46 1.6(8) . .
C44 C45 C46 C47 -2.9(8) . .
C45 C46 C47 C48 3.2(8) . .
C45 C46 C47 C50 -177.0(5) . .
C46 C47 C48 C49 -2.2(8) . .
C50 C47 C48 C49 178.0(5) . .
C47 C48 C49 C44 0.9(8) . .
O10 C44 C49 C48 -177.0(5) . .
C45 C44 C49 C48 -0.6(8) . .
Mg4 O12 C50 O11 -9.5(7) 2_548 .
Mg4 O12 C50 C47 170.2(3) 2_548 .
Mg3 O11 C50 O12 13.3(8) . .
Mg3 O11 C50 C47 -166.4(3) . .
C46 C47 C50 O12 -12.8(7) . .
C48 C47 C50 O12 167.1(4) . .
C46 C47 C50 O11 167.0(4) . .
C48 C47 C50 O11 -13.1(7) . .
C52 O16 C51 C36 -169.0(4) . .
C37 C36 C51 O16 -96.6(5) . .
C35 C36 C51 O16 82.7(5) . .
C51 O16 C52 C57 165.8(4) . .
C51 O16 C52 C53 -15.9(7) . .
C57 C52 C53 C54 -2.2(8) . .
O16 C52 C53 C54 179.6(5) . .
C52 C53 C54 C55 -0.7(8) . .
C53 C54 C55 C56 3.9(8) . .
C53 C54 C55 C58 -178.1(5) . .
C54 C55 C56 C57 -4.5(8) . .
C58 C55 C56 C57 177.6(5) . .
C55 C56 C57 C52 1.8(8) . .
O16 C52 C57 C56 179.9(4) . .
C53 C52 C57 C56 1.6(8) . .
Mg3 O18 C58 O17 -153.7(7) 1_556 .
Mg4 O18 C58 O17 2.5(4) 2_549 .
Mg3 O18 C58 C55 30.8(12) 1_556 .
Mg4 O18 C58 C55 -172.9(4) 2_549 .
Mg3 O18 C58 Mg4 -156.3(9) 1_556 2_549
Mg4 O17 C58 O18 -2.8(5) 2_549 .
Mg4 O17 C58 C55 172.6(4) 2_549 .
C56 C55 C58 O18 5.1(7) . .
C54 C55 C58 O18 -172.7(5) . .
C56 C55 C58 O17 -170.2(5) . .
C54 C55 C58 O17 12.0(7) . .
C60 O13 C59 C38 -178.5(7) . .
C39 C38 C59 O13 -81.5(6) . .
C37 C38 C59 O13 95.1(6) . .
C59 O13 C60 C65 2.6(14) . .
C59 O13 C60 C61 178.3(9) . .
O13 C60 C61 C62 176.1(13) . .
C65 C60 C61 C62 -8(2) . .
C60 C61 C62 C63 5(2) . .
C61 C62 C63 C64 0(2) . .
C61 C62 C63 C66 179.7(12) . .
C62 C63 C64 C65 -1.4(15) . .
C66 C63 C64 C65 178.9(8) . .
O13 C60 C65 C64 -178.0(9) . .
C61 C60 C65 C64 6.6(15) . .
C63 C64 C65 C60 -1.8(13) . .
Mg3 O15 C66 O14 -25.4(11) 2_558 .
Mg3 O15 C66 C63 154.4(6) 2_558 .
Mg3 O15 C66 Mg4 -28.0(7) 2_558 .
Mg4 O14 C66 O15 -4.8(10) . .
Mg4 O14 C66 C63 175.3(6) . .
C64 C63 C66 O15 2.0(12) . .
C62 C63 C66 O15 -177.8(10) . .
C64 C63 C66 O14 -178.2(7) . .
C62 C63 C66 O14 2.1(14) . .
C64 C63 C66 Mg4 -173.1(7) . .
C62 C63 C66 Mg4 7.2(18) . .
Mg3 O20 C72 N2 145.2(4) . .
Mg3 O20 C72 C71 -36.8(8) . .
C74 N2 C72 O20 -3.9(7) . .
C73 N2 C72 O20 168.7(5) . .
C74 N2 C72 C71 178.1(5) . .
C73 N2 C72 C71 -9.3(7) . .
Mg1 O23 C75 O22 -6.5(8) . .
Mg1 O23 C75 C76 169.4(4) . .
Mg4 O22 C75 O23 -177.8(4) 2_648 .
Mg4 O22 C75 C76 6.3(8) 2_648 .
Mg2 O27 C77 O26 -176.6(4) . .
Mg2 O27 C77 C78 0.2(9) . .
Mg3 O26 C77 O27 -6.4(8) . .
Mg3 O26 C77 C78 176.7(4) . .
Mg1 O19 C67 N1 -103.5(11) . .
Mg1 O19 C67 C68 78.2(10) . .
C69 N1 C67 O19 176.2(11) . .
C70 N1 C67 O19 -5.3(17) . .
C69 N1 C67 C68 -5.6(18) . .
C70 N1 C67 C68 172.9(11) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.192 0.250 0.072 1444 345 ' '
2 0.181 0.750 0.427 1448 346 ' '
3 0.197 0.121 0.160 9 1 ' '
4 0.197 0.379 0.660 9 1 ' '
5 0.500 0.500 0.000 344 99 ' '
6 0.500 1.000 0.500 344 99 ' '
7 0.803 0.621 0.340 9 1 ' '
8 0.803 0.879 0.840 9 1 ' '
