#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:36:53 +0300 (Mon, 04 May 2020) $
#$Revision: 251458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134686.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_4134686
loop_
_publ_author_name
'Shao, Li'
'Hua, Bin'
'Hu, Xiangquan'
'Stalla, David'
'Kelley, Steven P.'
'Atwood, Jerry L.'
_publ_section_title
;
 Construction of Polymeric Metal-Organic Nanocapsule Networks via
 Supramolecular Coordination-Driven Self-Assembly.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7270
_journal_page_last               7275
_journal_paper_doi               10.1021/jacs.0c00640
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '0.33(C864 H900 Mg72 O378), 6(C2 H5 O2)'
_chemical_formula_sum            'C300 H420 Mg24 O138'
_chemical_formula_weight         6817.77
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.417(3)
_cell_length_b                   34.417(3)
_cell_length_c                   26.544(2)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.30
_cell_volume                     27230(4)
_computing_cell_refinement       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            157796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.367
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       fragment
_exptl_crystal_F_000             10836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1383P)²+123.9679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8058
_reflns_number_total             12438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00640_si_002.cif
_cod_data_source_block           s1_sq
_cod_depositor_comments
'Adding full bibliography for 4134686--4134687.cif.'
_cod_original_cell_volume        27230(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4134686
_shelx_shelxl_version_number     2017/1
_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_max   0.993
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9457(8)
 0.0543(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
3. Restrained distances
 O7S-H7S = O1S-H1S
 0.92 with sigma of 0.02
 O2S-H2S
 0.92 with sigma of 0.02
4. Others
 Fixed Sof: H1SA(0.5) H1SB(0.5) H1SC(0.5) H1SD(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) H4SD(0.5) H36A(0.5) H36B(0.5) H36C(0.5) H36D(0.5) O5S(0.5) C2S(0.5)
 H2SA(0.5) H2SB(0.5) O5S'(0.5) C2S'(0.5) H2SC(0.5) H2SD(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5) C37'(0.5) H37D(0.5) H37E(0.5) H37F(0.5) C7S(0.6) C8S(0.6)
 C7S'(0.4) C8S'(0.4)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C7(H7A), C14(H14), C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C32(H32A,H32B), C29(H29A,H29B), C35(H35A,H35B), C33(H33A,
 H33B), C3S(H3SA,H3SB), C1S(H1SA,H1SB), C1S(H1SC,H1SD), C39(H39A,H39B),
 C4S(H4SA,H4SB), C4S(H4SC,H4SD), C30(H30A,H30B), C36(H36A,H36B), C36(H36C,H36D),
  C5S(H5SA,H5SB), C6S(H6SA,H6SB), C2S(H2SA,H2SB), C2S'(H2SC,H2SD)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C13(H13), C27(H27)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C31(H31A,H31B,H31C), C37(H37A,H37B,
 H37C), C37'(H37D,H37E,H37F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mg4 Mg 0.56673(5) 0.85817(5) 0.72023(5) 0.0266(3) Uani 1 1 d . . . . .
Mg2 Mg 0.41858(5) 0.87114(5) 0.49574(5) 0.0277(3) Uani 1 1 d . . . . .
Mg1 Mg 0.48930(5) 0.91130(5) 0.61308(5) 0.0268(3) Uani 1 1 d . . . . .
Mg3 Mg 0.36392(5) 0.74041(5) 0.38847(6) 0.0327(4) Uani 1 1 d . . . . .
O12 O 0.58688(10) 0.88392(9) 0.64873(10) 0.0253(6) Uani 1 1 d . . . . .
O10 O 0.59958(10) 0.75409(9) 0.64807(10) 0.0269(6) Uani 1 1 d . . . . .
O7 O 0.48501(10) 0.63519(10) 0.44608(10) 0.0295(7) Uani 1 1 d . . . . .
O11 O 0.58040(10) 0.81149(9) 0.69492(9) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.57258(10) 0.68772(9) 0.59325(10) 0.0273(6) Uani 1 1 d . . . . .
O2 O 0.47168(10) 0.88949(10) 0.54201(10) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.50369(10) 0.62289(9) 0.54110(10) 0.0277(7) Uani 1 1 d . . . . .
O1 O 0.54739(10) 0.91118(10) 0.59325(10) 0.0289(7) Uani 1 1 d . . . . .
O3 O 0.45809(10) 0.85903(11) 0.44708(11) 0.0316(7) Uani 1 1 d . . . . .
O4 O 0.42948(10) 0.79128(10) 0.39220(12) 0.0331(7) Uani 1 1 d . . . . .
O2S O 0.55453(11) 1.06373(11) 0.53515(12) 0.0367(7) Uani 1 1 d D . . . .
O6 O 0.44521(10) 0.66307(10) 0.39068(12) 0.0331(7) Uani 1 1 d . . . . .
O1S O 0.52534(11) 0.98033(11) 0.59298(12) 0.0359(7) Uani 1 1 d D . . . .
O4S O 0.63319(10) 0.90196(10) 0.74929(12) 0.0361(7) Uani 1 1 d . . . . .
O5 O 0.39440(10) 0.70247(10) 0.38886(12) 0.0357(7) Uani 1 1 d . . . . .
C23 C 0.60799(13) 0.79241(13) 0.62210(14) 0.0219(8) Uani 1 1 d . . . . .
C22 C 0.62667(13) 0.80254(14) 0.57417(15) 0.0239(9) Uani 1 1 d . . . . .
C19 C 0.59944(13) 0.73498(13) 0.51881(14) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.51326(14) 0.73583(14) 0.38692(14) 0.0246(9) Uani 1 1 d . . . . .
C5 C 0.57419(13) 0.88462(13) 0.46825(15) 0.0234(9) Uani 1 1 d . . . . .
H5 H 0.598107 0.884160 0.450934 0.028 Uiso 1 1 calc R . . . .
O3S O 0.36640(15) 0.74383(15) 0.30911(14) 0.0635(11) Uani 1 1 d . . . . .
C25 C 0.60147(13) 0.85894(13) 0.62285(14) 0.0224(8) Uani 1 1 d . . . . .
C4 C 0.53433(14) 0.87126(13) 0.44234(14) 0.0240(9) Uani 1 1 d . . . . .
C15 C 0.55364(14) 0.70853(13) 0.44223(14) 0.0230(8) Uani 1 1 d . . . . .
C18 C 0.56878(14) 0.69574(13) 0.54375(14) 0.0234(9) Uani 1 1 d . . . . .
C6 C 0.58081(13) 0.89870(13) 0.51847(15) 0.0231(8) Uani 1 1 d . . . . .
C8 C 0.50521(14) 0.80289(14) 0.38769(14) 0.0252(9) Uani 1 1 d . . . . .
C11 C 0.46671(14) 0.70875(14) 0.38902(15) 0.0262(9) Uani 1 1 d . . . . .
C26 C 0.61953(13) 0.86966(13) 0.57423(14) 0.0221(8) Uani 1 1 d . . . . .
C20 C 0.59087(14) 0.73987(14) 0.46855(15) 0.0244(9) Uani 1 1 d . . . . .
H20 H 0.611878 0.766348 0.451363 0.029 Uiso 1 1 calc R . . . .
C3 C 0.49939(14) 0.87226(14) 0.46792(14) 0.0247(9) Uani 1 1 d . . . . .
C13 C 0.53120(14) 0.78227(14) 0.38694(14) 0.0248(9) Uani 1 1 d . . . . .
H13 H 0.562911 0.800844 0.386410 0.030 Uiso 1 1 calc R . . . .
C28 C 0.62398(13) 0.91086(14) 0.54710(15) 0.0253(9) Uani 1 1 d . . . . .
H28 H 0.627286 0.932791 0.573816 0.030 Uiso 1 1 calc R . . . .
C1 C 0.54524(14) 0.89915(14) 0.54308(15) 0.0257(9) Uani 1 1 d . . . . .
C17 C 0.53148(14) 0.66183(13) 0.51766(14) 0.0238(9) Uani 1 1 d . . . . .
C16 C 0.52336(14) 0.66911(14) 0.46765(15) 0.0250(9) Uani 1 1 d . . . . .
C27 C 0.63162(13) 0.84077(14) 0.55091(15) 0.0239(9) Uani 1 1 d . . . . .
H27 H 0.643703 0.847657 0.517805 0.029 Uiso 1 1 calc R . . . .
C7 C 0.52708(14) 0.85397(14) 0.38822(15) 0.0256(9) Uani 1 1 d . . . . .
H7A H 0.505269 0.861472 0.372417 0.031 Uiso 1 1 calc R . . . .
O6S O 0.60289(14) 1.01726(15) 0.52075(15) 0.0617(11) Uani 1 1 d . . . . .
C24 C 0.59628(13) 0.82053(14) 0.64733(14) 0.0237(9) Uani 1 1 d . . . . .
C14 C 0.54402(14) 0.71554(14) 0.38762(14) 0.0258(9) Uani 1 1 d . . . . .
H14 H 0.527127 0.685228 0.371618 0.031 Uiso 1 1 calc R . . . .
C21 C 0.63953(14) 0.77093(14) 0.54788(15) 0.0264(9) Uani 1 1 d . . . . .
H21 H 0.645884 0.754939 0.575279 0.032 Uiso 1 1 calc R . . . .
C2 C 0.50502(14) 0.88706(14) 0.51855(14) 0.0243(9) Uani 1 1 d . . . . .
C9 C 0.45881(15) 0.77574(15) 0.38941(15) 0.0280(9) Uani 1 1 d . . . . .
O7S O 0.60688(14) 1.01542(16) 0.63089(17) 0.0732(14) Uani 1 1 d D . . . .
C10 C 0.43913(14) 0.72823(14) 0.38891(16) 0.0289(9) Uani 1 1 d . . . . .
C38 C 0.66629(15) 0.93460(15) 0.51363(17) 0.0333(10) Uani 1 1 d . . . . .
H38A H 0.664510 0.913517 0.487138 0.040 Uiso 1 1 calc R . . . .
H38B H 0.666790 0.960486 0.496728 0.040 Uiso 1 1 calc R . . . .
C32 C 0.58750(16) 0.74301(16) 0.35707(16) 0.0339(10) Uani 1 1 d . . . . .
H32A H 0.603999 0.773667 0.371333 0.041 Uiso 1 1 calc R . . . .
H32B H 0.606566 0.729239 0.361513 0.041 Uiso 1 1 calc R . . . .
C29 C 0.57031(17) 0.87750(16) 0.35694(17) 0.0372(11) Uani 1 1 d . . . . .
H29A H 0.583092 0.910346 0.359781 0.045 Uiso 1 1 calc R . . . .
H29B H 0.592382 0.870139 0.371363 0.045 Uiso 1 1 calc R . . . .
O8S O 0.4575(2) 0.84236(16) 0.6363(2) 0.0961(18) Uani 1 1 d . . . . .
C35 C 0.68244(15) 0.79500(17) 0.51619(18) 0.0370(11) Uani 1 1 d . . . . .
H35A H 0.687728 0.772226 0.499771 0.044 Uiso 1 1 calc R . . . .
H35B H 0.677922 0.812264 0.489268 0.044 Uiso 1 1 calc R . . . .
O9S O 0.49797(17) 0.8136(2) 0.6976(2) 0.0969(18) Uani 1 1 d . . . . .
C33 C 0.58101(18) 0.74664(19) 0.30111(17) 0.0442(12) Uani 1 1 d . . . . .
H33A H 0.562384 0.760829 0.296113 0.053 Uiso 1 1 calc R . . . .
H33B H 0.564805 0.716184 0.286285 0.053 Uiso 1 1 calc R . . . .
C3S C 0.67070(19) 0.94200(19) 0.7325(3) 0.0579(16) Uani 1 1 d . . . . .
H3SA H 0.681160 0.935835 0.700314 0.070 Uiso 1 1 calc R . . . .
H3SB H 0.695171 0.951117 0.757374 0.070 Uiso 1 1 calc R . . . .
C1S C 0.5094(2) 1.01070(19) 0.6005(2) 0.0536(14) Uani 1 1 d . . . . .
H1SA H 0.528272 1.033507 0.625843 0.064 Uiso 0.5 1 calc R . P A 1
H1SB H 0.478220 0.994301 0.613429 0.064 Uiso 0.5 1 calc R . P A 1
H1SC H 0.499647 1.008453 0.636034 0.064 Uiso 0.5 1 calc R . P B 2
H1SD H 0.482642 1.001321 0.579007 0.064 Uiso 0.5 1 calc R . P B 2
C39 C 0.70929(16) 0.95090(18) 0.5425(2) 0.0456(13) Uani 1 1 d . . . . .
H39A H 0.708885 0.925106 0.559516 0.055 Uiso 1 1 calc R . . . .
H39B H 0.711335 0.972231 0.568806 0.055 Uiso 1 1 calc R . . . .
C4S C 0.6629(2) 0.9796(2) 0.7248(3) 0.0580(15) Uani 1 1 d . . . . .
H4SA H 0.690899 1.008853 0.728048 0.070 Uiso 0.5 1 calc R . P C 1
H4SB H 0.640125 0.978532 0.748480 0.070 Uiso 0.5 1 calc R . P C 1
H4SC H 0.670417 0.995439 0.757573 0.070 Uiso 0.5 1 calc R . P D 2
H4SD H 0.686896 0.999808 0.701320 0.070 Uiso 0.5 1 calc R . P D 2
O11S O 0.3603(2) 0.7330(2) 0.46936(18) 0.0993(18) Uani 1 1 d . . . . .
O10S O 0.3894(2) 0.80435(17) 0.5260(2) 0.1019(19) Uani 1 1 d . . . . .
C30 C 0.5638(2) 0.8647(2) 0.30130(18) 0.0530(15) Uani 1 1 d . . . . .
H30A H 0.545738 0.876199 0.284863 0.064 Uiso 1 1 calc R . . . .
H30B H 0.547680 0.831621 0.297732 0.064 Uiso 1 1 calc R . . . .
C36 C 0.72369(19) 0.8266(2) 0.5463(2) 0.0618(16) Uani 1 1 d . . . . .
H36A H 0.720686 0.852433 0.557224 0.074 Uiso 0.5 1 calc R . P E 1
H36B H 0.750201 0.838213 0.523907 0.074 Uiso 0.5 1 calc R . P E 1
H36C H 0.732599 0.808952 0.568021 0.074 Uiso 0.5 1 calc R . P F 2
H36D H 0.716729 0.845516 0.568272 0.074 Uiso 0.5 1 calc R . P F 2
C5S C 0.6441(2) 1.0314(2) 0.5492(2) 0.0582(16) Uani 1 1 d . . . . .
H5SA H 0.669730 1.055711 0.530711 0.070 Uiso 1 1 calc R . . . .
H5SB H 0.649537 1.005867 0.552446 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6262(2) 0.7745(2) 0.2737(2) 0.0655(17) Uani 1 1 d . . . . .
H34A H 0.620628 0.777748 0.238122 0.098 Uiso 1 1 calc GR . . . .
H34B H 0.643665 0.759232 0.276191 0.098 Uiso 1 1 calc GR . . . .
H34C H 0.642877 0.804227 0.289254 0.098 Uiso 1 1 calc GR . . . .
C6S C 0.6412(2) 1.0479(2) 0.6008(2) 0.0678(19) Uani 1 1 d . . . . .
H6SA H 0.670210 1.058536 0.618243 0.081 Uiso 1 1 calc R . . . .
H6SB H 0.636416 1.073789 0.597091 0.081 Uiso 1 1 calc R . . . .
O5S O 0.6455(2) 0.9707(2) 0.6703(2) 0.0420(16) Uani 0.5 1 d . . P G 1
C40 C 0.7504(2) 0.9739(2) 0.5087(3) 0.0693(19) Uani 1 1 d . . . . .
H40A H 0.749673 0.952200 0.484230 0.104 Uiso 1 1 calc GR . . . .
H40B H 0.777554 0.985430 0.529277 0.104 Uiso 1 1 calc GR . . . .
H40C H 0.750322 0.998743 0.490797 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.6106(3) 0.8853(3) 0.2760(3) 0.082(2) Uani 1 1 d . . . . .
H31A H 0.606950 0.879215 0.239704 0.123 Uiso 1 1 calc GR . . . .
H31B H 0.627427 0.872025 0.290650 0.123 Uiso 1 1 calc GR . . . .
H31C H 0.627138 0.917846 0.281559 0.123 Uiso 1 1 calc GR . . . .
C2S C 0.5107(3) 1.0332(3) 0.5519(4) 0.041(2) Uani 0.5 1 d . . P H 1
H2SA H 0.495217 1.009987 0.525704 0.049 Uiso 0.5 1 calc R . P H 1
H2SB H 0.493917 1.049471 0.555994 0.049 Uiso 0.5 1 calc R . P H 1
O5S' O 0.6282(3) 0.9807(3) 0.7098(3) 0.055(2) Uani 0.5 1 d . . P G 2
C2S' C 0.5420(6) 1.0578(5) 0.5895(5) 0.073(4) Uani 0.5 1 d . . P H 2
H2SC H 0.569168 1.067537 0.610344 0.088 Uiso 0.5 1 calc R . P H 2
H2SD H 0.528890 1.076813 0.598301 0.088 Uiso 0.5 1 calc R . P H 2
C37 C 0.7326(4) 0.8049(7) 0.5944(5) 0.090(5) Uani 0.5 1 d . . P I 1
H37A H 0.710166 0.799566 0.620277 0.135 Uiso 0.5 1 calc GR . P I 1
H37B H 0.762666 0.825468 0.607655 0.135 Uiso 0.5 1 calc GR . P I 1
H37C H 0.730619 0.776442 0.585099 0.135 Uiso 0.5 1 calc GR . P I 1
C37' C 0.7642(5) 0.8577(6) 0.5095(8) 0.102(6) Uani 0.5 1 d . . P I 2
H37D H 0.768485 0.838996 0.484914 0.153 Uiso 0.5 1 calc GR . P I 2
H37E H 0.791667 0.874889 0.529234 0.153 Uiso 0.5 1 calc GR . P I 2
H37F H 0.757152 0.878471 0.491781 0.153 Uiso 0.5 1 calc GR . P I 2
H12 H 0.567(4) 0.899(4) 0.614(4) 0.153 Uiso 1 1 d R . . . .
H3 H 0.449(4) 0.835(4) 0.415(4) 0.153 Uiso 1 1 d R . . . .
C9S C 0.381(2) 0.7705(7) 0.5359(13) 0.67(5) Uani 1 1 d . . . . .
C10S C 0.364(2) 0.7401(12) 0.5087(8) 0.65(5) Uani 1 1 d . . . . .
H7 H 0.470(2) 0.645(2) 0.418(2) 0.067(18) Uiso 1 1 d . . . . .
H10 H 0.585(2) 0.723(2) 0.617(3) 0.08(2) Uiso 1 1 d . . . . .
C7S C 0.4341(8) 0.8114(12) 0.6704(16) 0.27(2) Uani 0.6 1 d . . P J 1
C8S C 0.4584(11) 0.8127(11) 0.7029(19) 0.30(3) Uani 0.6 1 d . . P J 1
C7S' C 0.4640(13) 0.8080(13) 0.6253(14) 0.148(11) Uiso 0.4 1 d . . P J 2
C8S' C 0.4704(19) 0.7873(19) 0.667(2) 0.21(2) Uiso 0.4 1 d . . P J 2
H2S H 0.561(7) 1.041(5) 0.530(8) 0.322 Uiso 1 1 d DR . . . .
H1S H 0.5559(12) 0.999(6) 0.590(8) 0.322 Uiso 1 1 d DR . . . .
H7S H 0.620(6) 1.009(7) 0.658(5) 0.322 Uiso 1 1 d DR . . . .
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'
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
_geom_angle_publ_flag
O12 Mg4 O4S 91.01(13) . . ?
O12 Mg4 C25 27.09(11) . . ?
O12 Mg4 C18 120.04(12) . 15_556 ?
O12 Mg4 C17 149.15(13) . 15_556 ?
O12 Mg4 C24 55.85(11) . . ?
O12 Mg4 O9S 93.62(19) . . ?
O11 Mg4 O12 82.68(11) . . ?
O11 Mg4 O9 175.38(13) . 15_556 ?
O11 Mg4 O8 101.16(12) . 15_556 ?
O11 Mg4 O4S 95.06(13) . . ?
O11 Mg4 C25 55.67(11) . . ?
O11 Mg4 C18 157.27(13) . 15_556 ?
O11 Mg4 C17 128.16(13) . 15_556 ?
O11 Mg4 C24 26.85(11) . . ?
O11 Mg4 O9S 87.1(2) . . ?
O9 Mg4 O12 93.36(12) 15_556 . ?
O9 Mg4 O8 82.85(12) 15_556 15_556 ?
O9 Mg4 O4S 87.37(13) 15_556 . ?
O9 Mg4 C25 120.43(13) 15_556 . ?
O9 Mg4 C18 26.81(11) 15_556 15_556 ?
O9 Mg4 C17 55.87(12) 15_556 15_556 ?
O9 Mg4 C24 149.18(13) 15_556 . ?
O9 Mg4 O9S 90.7(2) 15_556 . ?
O8 Mg4 O12 175.98(13) 15_556 . ?
O8 Mg4 O4S 87.48(13) 15_556 . ?
O8 Mg4 C25 156.63(13) 15_556 . ?
O8 Mg4 C18 56.11(11) 15_556 15_556 ?
O8 Mg4 C17 27.00(11) 15_556 15_556 ?
O8 Mg4 C24 127.97(13) 15_556 . ?
O8 Mg4 O9S 87.8(2) 15_556 . ?
O4S Mg4 C25 91.41(13) . . ?
O4S Mg4 C18 84.88(13) . 15_556 ?
O4S Mg4 C17 85.90(13) . 15_556 ?
O4S Mg4 C24 93.85(13) . . ?
O4S Mg4 O9S 175.1(2) . . ?
C18 Mg4 C25 147.02(13) 15_556 . ?
C17 Mg4 C25 175.47(13) 15_556 . ?
C17 Mg4 C18 29.11(12) 15_556 15_556 ?
C24 Mg4 C25 28.82(12) . . ?
C24 Mg4 C18 175.73(13) . 15_556 ?
C24 Mg4 C17 154.95(13) . 15_556 ?
O9S Mg4 C25 93.45(19) . . ?
O9S Mg4 C18 91.4(2) . 15_556 ?
O9S Mg4 C17 89.3(2) . 15_556 ?
O9S Mg4 C24 90.1(2) . . ?
O7 Mg2 O2S 88.22(13) 2_665 10_676 ?
O7 Mg2 C3 121.87(13) 2_665 . ?
O7 Mg2 C17 55.25(12) 2_665 2_665 ?
O7 Mg2 C2 150.77(13) 2_665 . ?
O7 Mg2 O10S 90.1(2) 2_665 . ?
O2 Mg2 O7 176.83(14) . 2_665 ?
O2 Mg2 O3 81.92(12) . . ?
O2 Mg2 O2S 93.22(14) . 10_676 ?
O2 Mg2 C3 55.38(12) . . ?
O2 Mg2 C17 127.52(13) . 2_665 ?
O2 Mg2 C2 26.47(11) . . ?
O2 Mg2 O10S 88.5(2) . . ?
O8 Mg2 O7 81.87(12) 2_665 2_665 ?
O8 Mg2 O2 100.91(12) 2_665 . ?
O8 Mg2 O3 176.98(14) 2_665 . ?
O8 Mg2 O2S 91.57(13) 2_665 10_676 ?
O8 Mg2 C3 156.25(13) 2_665 . ?
O8 Mg2 C17 26.62(11) 2_665 2_665 ?
O8 Mg2 C2 127.36(12) 2_665 . ?
O8 Mg2 O10S 87.9(2) 2_665 . ?
O3 Mg2 O7 95.28(13) . 2_665 ?
O3 Mg2 O2S 89.32(14) . 10_676 ?
O3 Mg2 C3 26.65(12) . . ?
O3 Mg2 C17 150.52(13) . 2_665 ?
O3 Mg2 C2 55.50(12) . . ?
O3 Mg2 O10S 91.2(2) . . ?
O2S Mg2 C3 88.76(13) 10_676 . ?
O2S Mg2 C17 90.27(13) 10_676 2_665 ?
O2S Mg2 C2 90.99(13) 10_676 . ?
O2S Mg2 O10S 178.3(2) 10_676 . ?
C17 Mg2 C3 177.01(12) 2_665 . ?
C17 Mg2 C2 153.98(12) 2_665 . ?
C2 Mg2 C3 28.91(11) . . ?
O10S Mg2 C3 92.4(2) . . ?
O10S Mg2 C17 88.5(2) . 2_665 ?
O10S Mg2 C2 90.6(2) . . ?
O10 Mg1 O1 92.43(12) 15_556 . ?
O10 Mg1 O1S 85.75(13) 15_556 . ?
O10 Mg1 C23 27.00(11) 15_556 15_556 ?
O10 Mg1 C1 119.61(13) 15_556 . ?
O10 Mg1 C24 55.45(12) 15_556 15_556 ?
O10 Mg1 C2 148.16(13) 15_556 . ?
O10 Mg1 O8S 91.37(19) 15_556 . ?
O11 Mg1 O10 82.36(12) 15_556 15_556 ?
O11 Mg1 O2 102.58(13) 15_556 . ?
O11 Mg1 O1 174.77(13) 15_556 . ?
O11 Mg1 O1S 94.15(13) 15_556 . ?
O11 Mg1 C23 55.47(11) 15_556 15_556 ?
O11 Mg1 C1 157.99(13) 15_556 . ?
O11 Mg1 C24 26.95(11) 15_556 15_556 ?
O11 Mg1 C2 129.48(13) 15_556 . ?
O11 Mg1 O8S 88.8(2) 15_556 . ?
O2 Mg1 O10 175.00(14) . 15_556 ?
O2 Mg1 O1 82.64(12) . . ?
O2 Mg1 O1S 94.61(14) . . ?
O2 Mg1 C23 157.98(13) . 15_556 ?
O2 Mg1 C1 55.49(12) . . ?
O2 Mg1 C24 129.51(13) . 15_556 ?
O2 Mg1 C2 26.92(12) . . ?
O2 Mg1 O8S 88.0(2) . . ?
O1 Mg1 O1S 85.06(13) . . ?
O1 Mg1 C23 119.30(12) . 15_556 ?
O1 Mg1 C1 27.20(11) . . ?
O1 Mg1 C24 147.82(13) . 15_556 ?
O1 Mg1 C2 55.73(12) . . ?
O1 Mg1 O8S 91.7(2) . . ?
O1S Mg1 C23 86.11(13) . 15_556 ?
O1S Mg1 C1 86.61(13) . . ?
O1S Mg1 C24 90.10(13) . 15_556 ?
O1S Mg1 C2 90.94(13) . . ?
O1S Mg1 O8S 175.6(2) . . ?
C1 Mg1 C23 146.34(13) . 15_556 ?
C24 Mg1 C23 28.52(12) 15_556 15_556 ?
C24 Mg1 C1 174.33(14) 15_556 . ?
C2 Mg1 C23 174.51(13) . 15_556 ?
C2 Mg1 C1 28.57(12) . . ?
C2 Mg1 C24 156.35(13) . 15_556 ?
O8S Mg1 C23 92.85(19) . 15_556 ?
O8S Mg1 C1 91.9(2) . . ?
O8S Mg1 C24 91.0(2) . 15_556 ?
O8S Mg1 C2 89.7(2) . . ?
O4 Mg3 O6 95.18(14) . 2_665 ?
O4 Mg3 O3S 90.23(16) . . ?
O4 Mg3 C11 121.68(13) . 2_665 ?
O4 Mg3 C9 26.15(12) . . ?
O4 Mg3 C10 150.45(14) . 2_665 ?
O4 Mg3 C10 55.10(13) . . ?
O4 Mg3 O11S 91.5(2) . . ?
O6 Mg3 O3S 90.53(16) 2_665 . ?
O6 Mg3 C11 26.51(12) 2_665 2_665 ?
O6 Mg3 C9 121.29(14) 2_665 . ?
O6 Mg3 C10 150.28(14) 2_665 . ?
O6 Mg3 C10 55.34(13) 2_665 2_665 ?
O6 Mg3 O11S 91.9(2) 2_665 . ?
O5 Mg3 O4 175.86(15) 2_665 . ?
O5 Mg3 O4 81.28(13) . . ?
O5 Mg3 O6 81.94(13) 2_665 2_665 ?
O5 Mg3 O6 176.05(15) . 2_665 ?
O5 Mg3 O5 101.51(17) . 2_665 ?
O5 Mg3 O3S 92.76(17) 2_665 . ?
O5 Mg3 O3S 91.22(17) . . ?
O5 Mg3 C11 156.97(14) . 2_665 ?
O5 Mg3 C11 55.46(13) 2_665 2_665 ?
O5 Mg3 C9 55.22(13) . . ?
O5 Mg3 C9 156.72(14) 2_665 . ?
O5 Mg3 C10 128.12(14) . 2_665 ?
O5 Mg3 C10 26.61(13) 2_665 2_665 ?
O5 Mg3 C10 127.72(14) 2_665 . ?
O5 Mg3 C10 26.21(12) . . ?
O5 Mg3 O11S 86.5(2) . . ?
O5 Mg3 O11S 85.6(2) 2_665 . ?
O3S Mg3 C11 90.49(16) . 2_665 ?
O3S Mg3 C9 88.81(16) . . ?
O3S Mg3 C10 89.88(16) . . ?
O3S Mg3 C10 91.79(16) . 2_665 ?
O3S Mg3 O11S 176.8(2) . . ?
C11 Mg3 C9 147.80(13) 2_665 . ?
C10 Mg3 C11 176.77(14) . 2_665 ?
C10 Mg3 C11 28.85(13) 2_665 2_665 ?
C10 Mg3 C9 29.01(12) . . ?
C10 Mg3 C9 176.58(14) 2_665 . ?
C10 Mg3 C10 154.33(13) 2_665 . ?
O11S Mg3 C11 90.81(19) . 2_665 ?
O11S Mg3 C9 91.63(19) . . ?
O11S Mg3 C10 88.99(19) . . ?
O11S Mg3 C10 87.96(19) . 2_665 ?
Mg4 O12 H12 130(4) . . ?
C25 O12 Mg4 109.9(2) . . ?
C25 O12 H12 108(4) . . ?
Mg1 O10 H10 130(3) 14_456 . ?
C23 O10 Mg1 110.4(2) . 14_456 ?
C23 O10 H10 107(3) . . ?
Mg2 O7 H7 127(3) 3_565 . ?
C16 O7 Mg2 110.6(2) . 3_565 ?
C16 O7 H7 116(3) . . ?
Mg4 O11 Mg1 138.28(15) . 14_456 ?
C24 O11 Mg4 111.1(2) . . ?
C24 O11 Mg1 110.6(2) . 14_456 ?
Mg4 O9 H10 128(3) 14_456 . ?
C18 O9 Mg4 111.0(2) . 14_456 ?
C18 O9 H10 108(3) . . ?
Mg1 O2 Mg2 138.05(16) . . ?
C2 O2 Mg2 111.4(2) . . ?
C2 O2 Mg1 110.5(2) . . ?
Mg2 O8 Mg4 138.98(15) 3_565 14_456 ?
C17 O8 Mg4 109.7(2) . 14_456 ?
C17 O8 Mg2 111.2(2) . 3_565 ?
Mg1 O1 H12 130(5) . . ?
C1 O1 Mg1 109.7(2) . . ?
C1 O1 H12 109(6) . . ?
Mg2 O3 H3 131(5) . . ?
C3 O3 Mg2 111.0(2) . . ?
C3 O3 H3 115(5) . . ?
Mg3 O4 H3 130(4) . . ?
C9 O4 Mg3 112.2(3) . . ?
C9 O4 H3 113(4) . . ?
Mg2 O2S H2S 132(10) 10_676 . ?
C2S O2S Mg2 130.4(4) . 10_676 ?
C2S O2S H2S 92(10) . . ?
C2S' O2S Mg2 117.6(6) . 10_676 ?
C2S' O2S H2S 102(10) . . ?
C11 O6 Mg3 110.9(3) . 3_565 ?
Mg1 O1S H1S 128(10) . . ?
C1S O1S Mg1 124.3(3) . . ?
C1S O1S H1S 104(10) . . ?
C3S O4S Mg4 134.7(3) . . ?
Mg3 O5 Mg3 138.48(17) . 3_565 ?
C10 O5 Mg3 111.4(3) . . ?
C10 O5 Mg3 110.1(3) . 3_565 ?
O10 C23 Mg1 42.61(16) . 14_456 ?
O10 C23 C22 123.0(3) . . ?
O10 C23 C24 115.3(3) . . ?
C22 C23 Mg1 165.0(3) . 14_456 ?
C22 C23 C24 121.6(4) . . ?
C24 C23 Mg1 72.9(2) . 14_456 ?
C23 C22 C21 120.1(4) . . ?
C27 C22 C23 117.9(4) . . ?
C27 C22 C21 122.0(4) . . ?
C18 C19 C21 119.0(3) . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 C21 123.1(4) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C14 121.3(4) . . ?
C13 C12 C14 120.7(4) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.3(4) . . ?
C6 C5 H5 118.3 . . ?
O12 C25 Mg4 43.03(16) . . ?
O12 C25 C26 123.3(4) . . ?
O12 C25 C24 116.3(3) . . ?
C26 C25 Mg4 166.0(3) . . ?
C26 C25 C24 120.4(4) . . ?
C24 C25 Mg4 73.5(2) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C7 122.4(4) . . ?
C3 C4 C7 119.5(4) . . ?
C20 C15 C16 117.5(4) . . ?
C20 C15 C14 123.0(4) . . ?
C16 C15 C14 119.5(4) . . ?
O9 C18 Mg4 42.18(18) . 14_456 ?
O9 C18 C19 123.4(4) . . ?
O9 C18 C17 116.5(4) . . ?
C19 C18 Mg4 165.0(3) . 14_456 ?
C19 C18 C17 120.1(4) . . ?
C17 C18 Mg4 74.4(2) . 14_456 ?
C5 C6 C28 122.5(4) . . ?
C1 C6 C5 117.3(4) . . ?
C1 C6 C28 120.2(4) . . ?
C13 C8 C7 120.9(4) . . ?
C9 C8 C13 118.2(4) . . ?
C9 C8 C7 120.8(4) . . ?
O6 C11 Mg3 42.56(18) . 3_565 ?
O6 C11 C12 123.5(4) . . ?
O6 C11 C10 116.3(4) . . ?
C12 C11 Mg3 165.7(3) . 3_565 ?
C12 C11 C10 120.2(4) . . ?
C10 C11 Mg3 73.8(2) . 3_565 ?
C25 C26 C28 120.3(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C28 121.6(3) . . ?
C19 C20 H20 118.0 . . ?
C15 C20 C19 124.0(4) . . ?
C15 C20 H20 118.0 . . ?
O3 C3 Mg2 42.36(17) . . ?
O3 C3 C4 123.9(4) . . ?
O3 C3 C2 115.8(3) . . ?
C4 C3 Mg2 165.7(3) . . ?
C4 C3 C2 120.4(4) . . ?
C2 C3 Mg2 73.6(2) . . ?
C12 C13 H13 118.2 . . ?
C8 C13 C12 123.7(4) . . ?
C8 C13 H13 118.2 . . ?
C6 C28 H28 106.7 . . ?
C6 C28 C38 112.9(3) . . ?
C26 C28 C6 110.3(3) . . ?
C26 C28 H28 106.7 . . ?
C26 C28 C38 113.1(3) . . ?
C38 C28 H28 106.7 . . ?
O1 C1 Mg1 43.06(17) . . ?
O1 C1 C6 122.5(4) . . ?
O1 C1 C2 115.8(3) . . ?
C6 C1 Mg1 165.3(3) . . ?
C2 C1 Mg1 72.9(2) . . ?
C2 C1 C6 121.7(4) . . ?
Mg4 C17 Mg2 85.40(12) 14_456 3_565 ?
O8 C17 Mg4 43.28(17) . 14_456 ?
O8 C17 Mg2 42.14(17) . 3_565 ?
O8 C17 C18 119.7(3) . . ?
O8 C17 C16 120.5(4) . . ?
C18 C17 Mg4 76.4(2) . 14_456 ?
C18 C17 Mg2 161.8(3) . 3_565 ?
C16 C17 Mg4 163.8(3) . 14_456 ?
C16 C17 Mg2 78.4(2) . 3_565 ?
C16 C17 C18 119.7(4) . . ?
O7 C16 C15 123.7(3) . . ?
O7 C16 C17 115.7(4) . . ?
C15 C16 C17 120.6(4) . . ?
C22 C27 C26 122.6(4) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C4 C7 C8 110.3(3) . . ?
C4 C7 H7A 107.0 . . ?
C4 C7 C29 112.2(4) . . ?
C8 C7 H7A 107.0 . . ?
C8 C7 C29 113.1(3) . . ?
C29 C7 H7A 107.0 . . ?
Mg1 C24 Mg4 84.47(11) 14_456 . ?
O11 C24 Mg4 42.07(17) . . ?
O11 C24 Mg1 42.41(17) . 14_456 ?
O11 C24 C23 121.0(3) . . ?
O11 C24 C25 119.8(3) . . ?
C23 C24 Mg4 163.0(3) . . ?
C23 C24 Mg1 78.6(2) . 14_456 ?
C23 C24 C25 119.2(4) . . ?
C25 C24 Mg4 77.7(2) . . ?
C25 C24 Mg1 162.2(3) . 14_456 ?
C12 C14 C15 109.6(3) . . ?
C12 C14 H14 107.2 . . ?
C12 C14 C32 113.2(3) . . ?
C15 C14 H14 107.2 . . ?
C15 C14 C32 112.0(4) . . ?
C32 C14 H14 107.2 . . ?
C22 C21 H21 106.2 . . ?
C22 C21 C35 114.1(4) . . ?
C19 C21 C22 110.0(3) . . ?
C19 C21 H21 106.2 . . ?
C19 C21 C35 113.4(3) . . ?
C35 C21 H21 106.2 . . ?
Mg1 C2 Mg2 84.67(11) . . ?
O2 C2 Mg2 42.12(18) . . ?
O2 C2 Mg1 42.55(17) . . ?
O2 C2 C3 119.6(4) . . ?
O2 C2 C1 121.1(4) . . ?
C3 C2 Mg2 77.5(2) . . ?
C3 C2 Mg1 162.2(3) . . ?
C1 C2 Mg2 163.2(3) . . ?
C1 C2 Mg1 78.6(2) . . ?
C1 C2 C3 119.2(4) . . ?
O4 C9 Mg3 41.69(19) . . ?
O4 C9 C8 124.5(4) . . ?
O4 C9 C10 115.6(4) . . ?
C8 C9 Mg3 165.8(3) . . ?
C8 C9 C10 119.9(4) . . ?
C10 C9 Mg3 74.0(2) . . ?
C6S O7S H7S 108(10) . . ?
Mg3 C10 Mg3 85.66(13) 3_565 . ?
O5 C10 Mg3 43.27(19) . 3_565 ?
O5 C10 Mg3 42.40(19) . . ?
O5 C10 C11 120.7(4) . . ?
O5 C10 C9 119.4(4) . . ?
C11 C10 Mg3 163.1(3) . . ?
C11 C10 Mg3 77.4(2) . 3_565 ?
C11 C10 C9 120.0(4) . . ?
C9 C10 Mg3 162.6(3) . 3_565 ?
C9 C10 Mg3 77.0(3) . . ?
C28 C38 H38A 108.9 . . ?
C28 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C28 113.3(4) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C14 C32 H32A 108.4 . . ?
C14 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C14 115.4(4) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C7 C29 H29A 108.7 . . ?
C7 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C7 114.1(4) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C7S O8S Mg1 149(2) . . ?
C7S' O8S Mg1 134.0(18) . . ?
C21 C35 H35A 108.8 . . ?
C21 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C21 113.7(4) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C8S O9S Mg4 135.9(12) . . ?
C8S' O9S Mg4 151(3) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.7(5) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
O4S C3S H3SA 108.5 . . ?
O4S C3S H3SB 108.5 . . ?
O4S C3S C4S 115.2(5) . . ?
H3SA C3S H3SB 107.5 . . ?
C4S C3S H3SA 108.5 . . ?
C4S C3S H3SB 108.5 . . ?
O1S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
O1S C1S H1SC 108.5 . . ?
O1S C1S H1SD 108.5 . . ?
O1S C1S C2S 109.7(6) . . ?
O1S C1S C2S' 115.0(7) . . ?
H1SA C1S H1SB 108.2 . . ?
H1SC C1S H1SD 107.5 . . ?
C2S C1S H1SA 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
C2S' C1S H1SC 108.5 . . ?
C2S' C1S H1SD 108.5 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.3(5) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C3S C4S H4SA 111.7 . . ?
C3S C4S H4SB 111.7 . . ?
C3S C4S H4SC 104.5 . . ?
C3S C4S H4SD 104.5 . . ?
C3S C4S O5S 100.4(6) . . ?
H4SA C4S H4SB 109.5 . . ?
H4SC C4S H4SD 105.6 . . ?
O5S C4S H4SA 111.7 . . ?
O5S C4S H4SB 111.7 . . ?
O5S' C4S C3S 131.2(6) . . ?
O5S' C4S H4SC 104.5 . . ?
O5S' C4S H4SD 104.5 . . ?
C10S O11S Mg3 163(2) . . ?
C9S O10S Mg2 166(3) . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
C29 C30 C31 108.5(5) . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C35 C36 H36C 109.6 . . ?
C35 C36 H36D 109.6 . . ?
C35 C36 C37 114.9(8) . . ?
C35 C36 C37' 110.5(8) . . ?
H36A C36 H36B 107.5 . . ?
H36C C36 H36D 108.1 . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C37' C36 H36C 109.6 . . ?
C37' C36 H36D 109.6 . . ?
O6S C5S H5SA 109.4 . . ?
O6S C5S H5SB 109.4 . . ?
O6S C5S C6S 111.1(5) . . ?
H5SA C5S H5SB 108.0 . . ?
C6S C5S H5SA 109.4 . . ?
C6S C5S H5SB 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7S C6S C5S 114.1(6) . . ?
O7S C6S H6SA 108.7 . . ?
O7S C6S H6SB 108.7 . . ?
C5S C6S H6SA 108.7 . . ?
C5S C6S H6SB 108.7 . . ?
H6SA C6S H6SB 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2S C2S C1S 113.7(7) . . ?
O2S C2S H2SA 108.8 . . ?
O2S C2S H2SB 108.8 . . ?
C1S C2S H2SA 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
H2SA C2S H2SB 107.7 . . ?
O2S C2S' H2SC 109.5 . . ?
O2S C2S' H2SD 109.5 . . ?
C1S C2S' O2S 110.7(10) . . ?
C1S C2S' H2SC 109.5 . . ?
C1S C2S' H2SD 109.5 . . ?
H2SC C2S' H2SD 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37' H37D 109.5 . . ?
C36 C37' H37E 109.5 . . ?
C36 C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O10S C9S C10S 124(5) . . ?
O11S C10S C9S 140(4) . . ?
C8S C7S O8S 110(3) . . ?
C7S C8S O9S 127(5) . . ?
O8S C7S' C8S' 114(4) . . ?
O9S C8S' C7S' 114(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
Mg4 O12 2.062(3) . ?
Mg4 O11 2.002(3) . ?
Mg4 O9 2.028(3) 15_556 ?
Mg4 O8 2.035(3) 15_556 ?
Mg4 O4S 2.156(3) . ?
Mg4 C25 2.842(4) . ?
Mg4 C18 2.819(4) 15_556 ?
Mg4 C17 2.794(4) 15_556 ?
Mg4 C24 2.788(4) . ?
Mg4 O9S 2.164(5) . ?
Mg2 O7 2.084(3) 2_665 ?
Mg2 O2 2.023(3) . ?
Mg2 O8 2.018(3) 2_665 ?
Mg2 O3 2.063(3) . ?
Mg2 O2S 2.116(3) 10_676 ?
Mg2 C3 2.859(4) . ?
Mg2 C17 2.803(4) 2_665 ?
Mg2 C2 2.808(4) . ?
Mg2 O10S 2.152(5) . ?
Mg1 O10 2.064(3) 15_556 ?
Mg1 O11 2.008(3) 15_556 ?
Mg1 O2 2.008(3) . ?
Mg1 O1 2.069(3) . ?
Mg1 O1S 2.126(3) . ?
Mg1 C23 2.858(4) 15_556 ?
Mg1 C1 2.853(4) . ?
Mg1 C24 2.787(4) 15_556 ?
Mg1 C2 2.781(4) . ?
Mg1 O8S 2.147(5) . ?
Mg3 O4 2.053(3) . ?
Mg3 O6 2.065(3) 2_665 ?
Mg3 O5 2.048(3) 2_665 ?
Mg3 O5 2.043(3) . ?
Mg3 O3S 2.109(4) . ?
Mg3 C11 2.852(5) 2_665 ?
Mg3 C9 2.859(5) . ?
Mg3 C10 2.805(5) 2_665 ?
Mg3 C10 2.821(5) . ?
Mg3 O11S 2.158(5) . ?
O12 C25 1.376(5) . ?
O12 H12 1.40(11) . ?
O10 C23 1.384(5) . ?
O10 H10 1.24(7) . ?
O7 C16 1.376(5) . ?
O7 H7 1.04(7) . ?
O11 C24 1.350(5) . ?
O9 C18 1.362(5) . ?
O9 H10 1.24(7) . ?
O2 C2 1.345(5) . ?
O8 C17 1.348(5) . ?
O1 C1 1.385(5) . ?
O1 H12 1.10(11) . ?
O3 C3 1.373(5) . ?
O3 H3 1.12(11) . ?
O4 C9 1.360(5) . ?
O4 H3 1.44(11) . ?
O2S C2S 1.412(10) . ?
O2S C2S' 1.491(13) . ?
O2S H2S 0.92(2) . ?
O6 C11 1.363(5) . ?
O1S C1S 1.417(6) . ?
O1S H1S 0.92(2) . ?
O4S C3S 1.409(7) . ?
O5 C10 1.338(5) . ?
C23 C22 1.389(6) . ?
C23 C24 1.392(6) . ?
C22 C27 1.385(6) . ?
C22 C21 1.532(6) . ?
C19 C18 1.397(6) . ?
C19 C20 1.395(6) . ?
C19 C21 1.524(6) . ?
C12 C11 1.395(6) . ?
C12 C13 1.396(6) . ?
C12 C14 1.533(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(6) . ?
C5 C6 1.397(6) . ?
C25 C26 1.400(6) . ?
C25 C24 1.402(6) . ?
C4 C3 1.397(6) . ?
C4 C7 1.527(5) . ?
C15 C20 1.382(6) . ?
C15 C16 1.403(6) . ?
C15 C14 1.533(5) . ?
C18 C17 1.411(6) . ?
C6 C28 1.529(6) . ?
C6 C1 1.395(6) . ?
C8 C13 1.392(6) . ?
C8 C7 1.528(6) . ?
C8 C9 1.391(6) . ?
C11 C10 1.410(6) . ?
C26 C28 1.528(6) . ?
C26 C27 1.399(6) . ?
C20 H20 0.9500 . ?
C3 C2 1.416(6) . ?
C13 H13 0.9500 . ?
C28 H28 1.0000 . ?
C28 C38 1.545(6) . ?
C1 C2 1.392(6) . ?
C17 C16 1.405(6) . ?
C27 H27 0.9500 . ?
C7 H7A 1.0000 . ?
C7 C29 1.534(6) . ?
O6S C5S 1.459(7) . ?
C14 H14 1.0000 . ?
C14 C32 1.541(6) . ?
C21 H21 1.0000 . ?
C21 C35 1.533(6) . ?
C9 C10 1.423(6) . ?
O7S C6S 1.400(7) . ?
O7S H7S 0.93(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.504(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(7) . ?
O8S C7S 1.32(3) . ?
O8S C7S' 1.34(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(8) . ?
O9S C8S 1.35(3) . ?
O9S C8S' 1.23(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.541(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.463(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S C2S 1.495(11) . ?
C1S C2S' 1.468(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C4S O5S 1.536(9) . ?
C4S O5S' 1.275(9) . ?
O11S C10S 1.066(19) . ?
O10S C9S 1.09(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.553(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37 1.584(16) . ?
C36 C37' 1.597(17) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.504(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C9S C10S 1.16(3) . ?
C7S C8S 1.19(4) . ?
C7S' C8S' 1.40(6) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9457(8)
2 0.0543(8)
