#------------------------------------------------------------------------------
#$Date: 2020-08-19 04:18:24 +0300 (Wed, 19 Aug 2020) $
#$Revision: 255434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241075.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_7241075
loop_
_publ_author_name
'Dubskikh, Vadim A.'
'Lysova , Anna'
'Samsonenko, Denis G.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Topological polymorphism and temperature-driven topotactical transitions
 of metal-organic coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01045F
_journal_year                    2020
_chemical_formula_sum            'C45 H47 Mg3 N5 O17 S6'
_chemical_formula_weight         1195.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-08 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.309(6)
_cell_angle_beta                 109.946(6)
_cell_angle_gamma                96.773(5)
_cell_formula_units_Z            1
_cell_length_a                   9.7723(6)
_cell_length_b                   12.8960(9)
_cell_length_c                   13.7128(10)
_cell_measurement_reflns_used    8897
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.48
_cell_volume                     1534.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1083P)²+2.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5032
_reflns_number_total             5815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01045f2.cif
_cod_data_source_block           SMG-2r
_cod_original_cell_volume        1534.78(19)
_cod_database_code               7241075
_shelx_shelxl_version_number     2018/3
_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   0.928
_shelx_estimated_absorpt_t_max   0.942
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 0.41100(12) 0.75399(8) 0.60047(8) 0.0205(3) Uani 1 1 d . . . . .
Mg2 Mg 0.500000 0.500000 0.500000 0.0160(3) Uani 1 2 d S . P . .
O11 O 0.5951(3) 0.79067(18) 0.5699(2) 0.0260(5) Uani 1 1 d . . . . .
O12 O 0.6661(2) 0.63330(18) 0.51857(18) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.6756(3) 0.7346(2) 0.5362(2) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.7962(4) 0.7969(3) 0.5151(3) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.9025(4) 0.7616(3) 0.4812(3) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.911192 0.687232 0.464467 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9999(4) 0.8480(3) 0.4731(3) 0.0283(7) Uani 1 1 d . . . . .
H14 H 1.081022 0.837354 0.451349 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9642(4) 0.9469(3) 0.4998(3) 0.0228(7) Uani 1 1 d . . . . .
S1 S 0.81207(9) 0.93656(6) 0.53723(7) 0.0255(2) Uani 1 1 d . . . . .
O21 O 0.2752(3) 0.70196(19) 0.44184(18) 0.0271(5) Uani 1 1 d . . . . .
O22 O 0.3490(2) 0.54811(18) 0.38337(17) 0.0230(5) Uani 1 1 d . . . . .
C21 C 0.2730(3) 0.6181(3) 0.3700(2) 0.0200(6) Uani 1 1 d . . . . .
C22 C 0.1661(4) 0.6011(3) 0.2570(3) 0.0257(7) Uani 1 1 d . . . . .
C23 C 0.0494(5) 0.6491(4) 0.2220(3) 0.0439(10) Uani 1 1 d . . . . .
H23 H 0.024894 0.704334 0.269277 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0314(5) 0.6083(4) 0.1081(3) 0.0504(12) Uani 1 1 d . . . . .
H24 H -0.116384 0.632706 0.070657 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0257(4) 0.5303(3) 0.0579(3) 0.0343(9) Uani 1 1 d . . . . .
S2 S 0.17981(9) 0.50622(7) 0.15010(6) 0.0254(2) Uani 1 1 d . . . . .
O31 O 0.5566(2) 0.40331(17) 0.38099(16) 0.0203(5) Uani 1 1 d . . . . .
O32 O 0.4640(3) 0.25782(19) 0.23577(18) 0.0306(6) Uani 1 1 d . . . . .
C31 C 0.5070(4) 0.3589(3) 0.2777(2) 0.0219(7) Uani 1 1 d . . . . .
C32 C 0.5167(4) 0.4292(3) 0.2090(2) 0.0216(7) Uani 1 1 d . . . . .
C33 C 0.5818(4) 0.5375(3) 0.2415(3) 0.0243(7) Uani 1 1 d . . . . .
H33 H 0.624268 0.582638 0.315392 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5791(4) 0.5754(3) 0.1528(3) 0.0284(8) Uani 1 1 d . . . . .
H34 H 0.619795 0.649097 0.160886 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5120(4) 0.4954(3) 0.0539(2) 0.0226(7) Uani 1 1 d . . . . .
S3 S 0.45266(10) 0.37150(6) 0.06967(6) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.4079(3) 0.91401(19) 0.6488(2) 0.0326(6) Uani 1 1 d D . . . .
C11D C 0.4877(5) 0.9979(3) 0.6606(3) 0.0401(9) Uani 1 1 d D . . . .
H11D H 0.561289 0.992103 0.630020 0.048 Uiso 1 1 calc R U . . .
N1 N 0.4832(4) 1.0969(3) 0.7118(3) 0.0453(9) Uani 1 1 d D . . . .
C12D C 0.3712(6) 1.1119(4) 0.7585(5) 0.0617(14) Uani 1 1 d D . . . .
H12A H 0.419968 1.156509 0.835268 0.093 Uiso 1 1 calc R U . . .
H12B H 0.317707 1.040197 0.753085 0.093 Uiso 1 1 calc R U . . .
H12C H 0.300360 1.149225 0.718521 0.093 Uiso 1 1 calc R U . . .
C13D C 0.5809(6) 1.1938(4) 0.7203(5) 0.0658(15) Uani 1 1 d D . . . .
H13A H 0.521518 1.244315 0.693239 0.099 Uiso 1 1 calc R U . . .
H13B H 0.640402 1.173600 0.676622 0.099 Uiso 1 1 calc R U . . .
H13C H 0.647499 1.229627 0.796718 0.099 Uiso 1 1 calc R U . . .
O2 O 0.2269(3) 0.7232(2) 0.6398(2) 0.0383(6) Uani 1 1 d D U . . .
C21D C 0.1586(12) 0.7709(9) 0.6884(9) 0.037(2) Uani 0.3333 1 d D U P A 1
H21D H 0.172074 0.847053 0.695947 0.044 Uiso 0.3333 1 calc R U P A 1
N2 N 0.0700(14) 0.7372(9) 0.7322(10) 0.055(2) Uani 0.3333 1 d D U P A 1
C22D C -0.0071(18) 0.8021(13) 0.7877(13) 0.073(4) Uani 0.3333 1 d D U P A 1
H22A H -0.045266 0.853450 0.748651 0.109 Uiso 0.3333 1 calc R U P A 1
H22B H 0.062068 0.843379 0.862251 0.109 Uiso 0.3333 1 calc R U P A 1
H22C H -0.090561 0.753812 0.789836 0.109 Uiso 0.3333 1 calc R U P A 1
C23D C 0.051(2) 0.6224(11) 0.7218(17) 0.069(3) Uani 0.3333 1 d D U P A 1
H23A H -0.026725 0.580076 0.650804 0.104 Uiso 0.3333 1 calc R U P A 1
H23B H 0.022468 0.608652 0.780025 0.104 Uiso 0.3333 1 calc R U P A 1
H23C H 0.145531 0.600159 0.727468 0.104 Uiso 0.3333 1 calc R U P A 1
C21' C 0.2149(14) 0.7309(10) 0.7247(8) 0.042(2) Uani 0.3333 1 d D U P A 2
H21' H 0.274329 0.794564 0.783567 0.051 Uiso 0.3333 1 calc R U P A 2
N2' N 0.1289(13) 0.6613(9) 0.7458(9) 0.053(2) Uani 0.3333 1 d D U P A 2
C22' C 0.0350(16) 0.5630(10) 0.6589(10) 0.052(2) Uani 0.3333 1 d D U P A 2
H22D H -0.063270 0.576866 0.622531 0.078 Uiso 0.3333 1 calc R U P A 2
H22E H 0.023348 0.502960 0.689511 0.078 Uiso 0.3333 1 calc R U P A 2
H22F H 0.081352 0.542629 0.605936 0.078 Uiso 0.3333 1 calc R U P A 2
C23' C 0.1371(18) 0.6682(13) 0.8549(9) 0.063(3) Uani 0.3333 1 d D U P A 2
H23D H 0.135682 0.595378 0.864656 0.095 Uiso 0.3333 1 calc R U P A 2
H23E H 0.051387 0.694515 0.865122 0.095 Uiso 0.3333 1 calc R U P A 2
H23F H 0.229741 0.719278 0.908498 0.095 Uiso 0.3333 1 calc R U P A 2
C21" C 0.1567(14) 0.6308(8) 0.5967(12) 0.058(2) Uani 0.3333 1 d D U P A -3
H21" H 0.181576 0.583760 0.543161 0.069 Uiso 0.3333 1 calc R U P A -3
N2" N 0.0462(14) 0.5917(11) 0.6209(11) 0.069(3) Uani 0.3333 1 d D U P A -3
C22" C 0.0191(17) 0.6581(12) 0.7107(12) 0.065(3) Uani 0.3333 1 d D U P A -3
H22G H 0.073276 0.641093 0.777361 0.097 Uiso 0.3333 1 calc R U P A -3
H22H H -0.088086 0.642552 0.695234 0.097 Uiso 0.3333 1 calc R U P A -3
H22I H 0.053707 0.735927 0.720641 0.097 Uiso 0.3333 1 calc R U P A -3
C23" C -0.0583(19) 0.4923(12) 0.5492(14) 0.079(4) Uani 0.3333 1 d D U P A -3
H23G H -0.016656 0.452916 0.499222 0.118 Uiso 0.3333 1 calc R U P A -3
H23H H -0.151371 0.509421 0.507189 0.118 Uiso 0.3333 1 calc R U P A -3
H23I H -0.078746 0.446220 0.591957 0.118 Uiso 0.3333 1 calc R U P A -3
O3 O -0.226(2) 1.0628(15) 0.8863(14) 0.095(5) Uani 0.25 1 d D U P B 2
C31D C -0.166(2) 0.9912(18) 0.8620(16) 0.073(4) Uani 0.25 1 d D U P B 2
H31D H -0.210659 0.920281 0.858777 0.088 Uiso 0.25 1 calc R U P B 2
N3 N -0.0459(19) 0.9976(13) 0.8392(13) 0.071(3) Uani 0.25 1 d D U P B 2
C32D C 0.050(2) 1.1049(15) 0.8764(18) 0.072(5) Uani 0.25 1 d D U P B 2
H32A H 0.103804 1.108650 0.828425 0.108 Uiso 0.25 1 calc R U P B 2
H32B H 0.121403 1.118892 0.951026 0.108 Uiso 0.25 1 calc R U P B 2
H32C H -0.010792 1.160369 0.875027 0.108 Uiso 0.25 1 calc R U P B 2
C33D C 0.012(3) 0.9056(19) 0.7985(16) 0.076(5) Uani 0.25 1 d D U P B 2
H33A H 0.023721 0.909424 0.731344 0.114 Uiso 0.25 1 calc R U P B 2
H33B H -0.058313 0.837042 0.783228 0.114 Uiso 0.25 1 calc R U P B 2
H33C H 0.108553 0.907754 0.853312 0.114 Uiso 0.25 1 calc R U P B 2
O4 O 0.691(2) 1.0781(14) 0.9651(15) 0.088(5) Uani 0.25 1 d D U P C -1
C41D C 0.594(2) 0.9990(18) 0.9386(17) 0.100(6) Uani 0.25 1 d D U P C -1
H41D H 0.591219 0.936748 0.882893 0.120 Uiso 0.25 1 calc R U P C -1
N4 N 0.492(3) 0.9904(16) 0.9794(12) 0.084(5) Uani 0.25 1 d D U P C -1
C42D C 0.388(3) 0.8868(17) 0.9302(18) 0.075(5) Uani 0.25 1 d D U P C -1
H42A H 0.352891 0.868487 0.984271 0.112 Uiso 0.25 1 calc R U P C -1
H42B H 0.435971 0.829888 0.903759 0.112 Uiso 0.25 1 calc R U P C -1
H42C H 0.302349 0.891121 0.868903 0.112 Uiso 0.25 1 calc R U P C -1
C43D C 0.497(4) 1.0840(18) 1.0628(19) 0.095(6) Uani 0.25 1 d D U P C -1
H43A H 0.397421 1.100875 1.044401 0.142 Uiso 0.25 1 calc R U P C -1
H43B H 0.568992 1.146974 1.068732 0.142 Uiso 0.25 1 calc R U P C -1
H43C H 0.526202 1.068211 1.132545 0.142 Uiso 0.25 1 calc R U P C -1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mg1 Mg2 73.51(7) . . ?
O11 Mg1 O31 95.76(10) . 2_666 ?
O11 Mg1 O32 94.29(11) . 2_666 ?
O11 Mg1 C31 100.89(11) . 2_666 ?
O11 Mg1 O1 90.95(11) . . ?
O11 Mg1 O2 176.86(12) . . ?
O11 Mg1 C21" 159.4(3) . . ?
O21 Mg1 Mg2 76.82(7) . . ?
O21 Mg1 O11 93.49(11) . . ?
O21 Mg1 O31 98.01(10) . 2_666 ?
O21 Mg1 O32 157.69(11) . 2_666 ?
O21 Mg1 C31 127.69(11) . 2_666 ?
O21 Mg1 O1 103.84(11) . . ?
O21 Mg1 O2 89.18(12) . . ?
O21 Mg1 C21" 76.5(3) . . ?
O31 Mg1 Mg2 32.01(6) 2_666 . ?
O31 Mg1 O32 60.42(9) 2_666 2_666 ?
O31 Mg1 C31 31.12(9) 2_666 2_666 ?
O31 Mg1 C21" 68.5(3) 2_666 . ?
O32 Mg1 Mg2 85.42(7) 2_666 . ?
O32 Mg1 C31 30.07(10) 2_666 2_666 ?
O32 Mg1 C21" 89.2(3) 2_666 . ?
C31 Mg1 Mg2 60.28(8) 2_666 . ?
C31 Mg1 C21" 72.7(4) 2_666 . ?
O1 Mg1 Mg2 164.43(9) . . ?
O1 Mg1 O31 156.69(11) . 2_666 ?
O1 Mg1 O32 96.90(11) . 2_666 ?
O1 Mg1 C31 125.62(11) . 2_666 ?
O1 Mg1 O2 86.81(11) . . ?
O1 Mg1 C21" 108.8(3) . . ?
O2 Mg1 Mg2 108.75(8) . . ?
O2 Mg1 O31 85.48(10) . 2_666 ?
O2 Mg1 O32 83.81(11) . 2_666 ?
O2 Mg1 C31 78.69(11) . 2_666 ?
O2 Mg1 C21" 23.4(2) . . ?
C21" Mg1 Mg2 86.6(3) . . ?
Mg1 Mg2 Mg1 180.000(18) 2_666 . ?
O12 Mg2 Mg1 69.51(7) . . ?
O12 Mg2 Mg1 69.51(7) 2_666 2_666 ?
O12 Mg2 Mg1 110.49(7) . 2_666 ?
O12 Mg2 Mg1 110.49(7) 2_666 . ?
O12 Mg2 O12 180.0 2_666 . ?
O22 Mg2 Mg1 65.32(6) 2_666 2_666 ?
O22 Mg2 Mg1 65.32(7) . . ?
O22 Mg2 Mg1 114.68(6) 2_666 . ?
O22 Mg2 Mg1 114.68(7) . 2_666 ?
O22 Mg2 O12 88.71(9) . . ?
O22 Mg2 O12 88.71(9) 2_666 2_666 ?
O22 Mg2 O12 91.29(9) . 2_666 ?
O22 Mg2 O12 91.29(9) 2_666 . ?
O22 Mg2 O22 180.00(12) 2_666 . ?
O22 Mg2 O31 90.00(9) . . ?
O22 Mg2 O31 90.00(9) . 2_666 ?
O22 Mg2 O31 90.00(9) 2_666 . ?
O22 Mg2 O31 90.00(9) 2_666 2_666 ?
O31 Mg2 Mg1 33.39(6) . 2_666 ?
O31 Mg2 Mg1 33.39(6) 2_666 . ?
O31 Mg2 Mg1 146.61(6) . . ?
O31 Mg2 Mg1 146.61(6) 2_666 2_666 ?
O31 Mg2 O12 88.79(9) . . ?
O31 Mg2 O12 88.79(9) 2_666 2_666 ?
O31 Mg2 O12 91.21(9) . 2_666 ?
O31 Mg2 O12 91.21(9) 2_666 . ?
O31 Mg2 O31 180.0 . 2_666 ?
C11 O11 Mg1 134.0(2) . . ?
C11 O12 Mg2 134.4(2) . . ?
O11 C11 C12 115.5(3) . . ?
O12 C11 O11 127.4(3) . . ?
O12 C11 C12 117.1(3) . . ?
C11 C12 S1 118.6(2) . . ?
C13 C12 C11 130.0(3) . . ?
C13 C12 S1 111.3(2) . . ?
C12 C13 H13 123.6 . . ?
C12 C13 C14 112.9(3) . . ?
C14 C13 H13 123.6 . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 112.8(3) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 C15 128.8(4) . 2_776 ?
C14 C15 S1 111.3(2) . . ?
C15 C15 S1 120.0(3) 2_776 . ?
C12 S1 C15 91.71(15) . . ?
C21 O21 Mg1 126.8(2) . . ?
C21 O22 Mg2 143.3(2) . . ?
O21 C21 C22 116.0(3) . . ?
O22 C21 O21 127.3(3) . . ?
O22 C21 C22 116.7(3) . . ?
C21 C22 S2 119.3(3) . . ?
C23 C22 C21 129.3(3) . . ?
C23 C22 S2 111.3(3) . . ?
C22 C23 H23 123.5 . . ?
C22 C23 C24 113.0(4) . . ?
C24 C23 H23 123.5 . . ?
C23 C24 H24 123.7 . . ?
C25 C24 C23 112.6(4) . . ?
C25 C24 H24 123.7 . . ?
C24 C25 C25 129.0(4) . 2_565 ?
C24 C25 S2 111.4(3) . . ?
C25 C25 S2 119.6(4) 2_565 . ?
C22 S2 C25 91.62(17) . . ?
Mg2 O31 Mg1 114.60(9) . 2_666 ?
C31 O31 Mg1 88.43(18) . 2_666 ?
C31 O31 Mg2 140.8(2) . . ?
C31 O32 Mg1 86.61(19) . 2_666 ?
O31 C31 Mg1 60.45(16) . 2_666 ?
O31 C31 C32 118.5(3) . . ?
O32 C31 Mg1 63.32(17) . 2_666 ?
O32 C31 O31 121.4(3) . . ?
O32 C31 C32 119.8(3) . . ?
C32 C31 Mg1 158.5(2) . 2_666 ?
C31 C32 S3 119.6(2) . . ?
C33 C32 C31 128.2(3) . . ?
C33 C32 S3 112.1(2) . . ?
C32 C33 H33 123.9 . . ?
C32 C33 C34 112.2(3) . . ?
C34 C33 H33 123.9 . . ?
C33 C34 H34 123.3 . . ?
C35 C34 C33 113.4(3) . . ?
C35 C34 H34 123.3 . . ?
C34 C35 C35 128.5(4) . 2_665 ?
C34 C35 S3 110.9(2) . . ?
C35 C35 S3 120.6(3) 2_665 . ?
C32 S3 C35 91.48(15) . . ?
C11D O1 Mg1 134.7(3) . . ?
O1 C11D H11D 116.9 . . ?
O1 C11D N1 126.2(4) . . ?
N1 C11D H11D 116.9 . . ?
C11D N1 C12D 119.8(4) . . ?
C11D N1 C13D 122.8(4) . . ?
C13D N1 C12D 117.4(4) . . ?
N1 C12D H12A 109.5 . . ?
N1 C12D H12B 109.5 . . ?
N1 C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1 C13D H13A 109.5 . . ?
N1 C13D H13B 109.5 . . ?
N1 C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C21D O2 Mg1 140.4(6) . . ?
C21' O2 Mg1 132.1(6) . . ?
C21" O2 Mg1 113.1(6) . . ?
O2 C21D H21D 114.0 . . ?
O2 C21D N2 131.9(11) . . ?
N2 C21D H21D 114.0 . . ?
C21D N2 C22D 127.0(10) . . ?
C21D N2 C23D 113.8(10) . . ?
C23D N2 C22D 119.2(8) . . ?
N2 C22D H22A 109.5 . . ?
N2 C22D H22B 109.5 . . ?
N2 C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2 C23D H23A 109.5 . . ?
N2 C23D H23B 109.5 . . ?
N2 C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
O2 C21' H21' 116.4 . . ?
O2 C21' N2' 127.1(10) . . ?
N2' C21' H21' 116.4 . . ?
C21' N2' C22' 118.9(9) . . ?
C21' N2' C23' 123.6(10) . . ?
C23' N2' C22' 116.9(8) . . ?
N2' C22' H22D 109.5 . . ?
N2' C22' H22E 109.5 . . ?
N2' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N2' C23' H23D 109.5 . . ?
N2' C23' H23E 109.5 . . ?
N2' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
Mg1 C21" H21" 75.7 . . ?
O2 C21" Mg1 43.5(4) . . ?
O2 C21" H21" 118.9 . . ?
O2 C21" N2" 122.2(12) . . ?
N2" C21" Mg1 164.5(9) . . ?
N2" C21" H21" 118.9 . . ?
C21" N2" C22" 119.2(11) . . ?
C21" N2" C23" 119.9(11) . . ?
C23" N2" C22" 120.3(9) . . ?
N2" C22" H22G 109.5 . . ?
N2" C22" H22H 109.5 . . ?
N2" C22" H22I 109.5 . . ?
H22G C22" H22H 109.5 . . ?
H22G C22" H22I 109.5 . . ?
H22H C22" H22I 109.5 . . ?
N2" C23" H23G 109.5 . . ?
N2" C23" H23H 109.5 . . ?
N2" C23" H23I 109.5 . . ?
H23G C23" H23H 109.5 . . ?
H23G C23" H23I 109.5 . . ?
H23H C23" H23I 109.5 . . ?
O3 C31D H31D 115.8 . . ?
O3 C31D N3 128(2) . . ?
N3 C31D H31D 115.8 . . ?
C31D N3 C32D 116.5(19) . . ?
C31D N3 C33D 125(2) . . ?
C32D N3 C33D 117(2) . . ?
N3 C32D H32A 109.5 . . ?
N3 C32D H32B 109.5 . . ?
N3 C32D H32C 109.5 . . ?
H32A C32D H32B 109.5 . . ?
H32A C32D H32C 109.5 . . ?
H32B C32D H32C 109.5 . . ?
N3 C33D H33A 109.5 . . ?
N3 C33D H33B 109.5 . . ?
N3 C33D H33C 109.5 . . ?
H33A C33D H33B 109.5 . . ?
H33A C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
O4 C41D H41D 117.2 . . ?
O4 C41D N4 126(3) . . ?
N4 C41D H41D 117.2 . . ?
C41D N4 C42D 113.8(18) . . ?
C41D N4 C43D 117(3) . . ?
C43D N4 C42D 129(2) . . ?
N4 C42D H42A 109.5 . . ?
N4 C42D H42B 109.5 . . ?
N4 C42D H42C 109.5 . . ?
H42A C42D H42B 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
N4 C43D H43A 109.5 . . ?
N4 C43D H43B 109.5 . . ?
N4 C43D H43C 109.5 . . ?
H43A C43D H43B 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 3.5556(11) . ?
Mg1 O11 2.012(3) . ?
Mg1 O21 2.010(2) . ?
Mg1 O31 2.152(2) 2_666 ?
Mg1 O32 2.213(3) 2_666 ?
Mg1 C31 2.473(3) 2_666 ?
Mg1 O1 2.013(3) . ?
Mg1 O2 2.070(3) . ?
Mg1 C21" 2.765(10) . ?
Mg2 O12 2.121(2) . ?
Mg2 O12 2.121(2) 2_666 ?
Mg2 O22 2.053(2) 2_666 ?
Mg2 O22 2.054(2) . ?
Mg2 O31 2.073(2) . ?
Mg2 O31 2.073(2) 2_666 ?
O11 C11 1.254(4) . ?
O12 C11 1.254(4) . ?
C11 C12 1.497(4) . ?
C12 C13 1.357(5) . ?
C12 S1 1.730(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.430(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(5) . ?
C15 C15 1.462(6) 2_776 ?
C15 S1 1.731(3) . ?
O21 C21 1.262(4) . ?
O22 C21 1.244(4) . ?
C21 C22 1.488(4) . ?
C22 C23 1.362(5) . ?
C22 S2 1.718(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(6) . ?
C25 C25 1.461(7) 2_565 ?
C25 S2 1.723(4) . ?
O31 C31 1.278(4) . ?
O32 C31 1.241(4) . ?
C31 C32 1.477(4) . ?
C32 C33 1.358(5) . ?
C32 S3 1.723(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.412(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(5) . ?
C35 C35 1.453(6) 2_665 ?
C35 S3 1.724(3) . ?
O1 C11D 1.197(4) . ?
C11D H11D 0.9500 . ?
C11D N1 1.310(5) . ?
N1 C12D 1.453(5) . ?
N1 C13D 1.434(5) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O2 C21D 1.211(7) . ?
O2 C21' 1.190(8) . ?
O2 C21" 1.193(8) . ?
C21D H21D 0.9500 . ?
C21D N2 1.302(8) . ?
N2 C22D 1.439(8) . ?
N2 C23D 1.434(8) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C21' H21' 0.9500 . ?
C21' N2' 1.309(9) . ?
N2' C22' 1.451(8) . ?
N2' C23' 1.449(8) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C21" H21" 0.9500 . ?
C21" N2" 1.314(9) . ?
N2" C22" 1.441(8) . ?
N2" C23" 1.427(8) . ?
C22" H22G 0.9800 . ?
C22" H22H 0.9800 . ?
C22" H22I 0.9800 . ?
C23" H23G 0.9800 . ?
C23" H23H 0.9800 . ?
C23" H23I 0.9800 . ?
O3 C31D 1.189(9) . ?
C31D H31D 0.9500 . ?
C31D N3 1.311(10) . ?
N3 C32D 1.439(9) . ?
N3 C33D 1.442(8) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
O4 C41D 1.193(9) . ?
C41D H41D 0.9500 . ?
C41D N4 1.306(10) . ?
N4 C42D 1.431(9) . ?
N4 C43D 1.429(9) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
