#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:28:42 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132676.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_4132676
loop_
_publ_author_name
'Brekalo, Ivana'
'Kane, Christopher M.'
'Ley, Amanda N.'
'Ramirez, Joseph R.'
'Friščić, Tomislav'
'Holman, K. Travis'
_publ_section_title
;
 Use of a "Shoe-Last" Solid-State Template in the
 Mechanochemical Synthesis of High-Porosity RHO-Zinc Imidazolate.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10104
_journal_page_last               10108
_journal_paper_doi               10.1021/jacs.8b05471
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C40 H40 O8, 2(C5 H11 N O)'
_chemical_formula_sum            'C50 H62 N2 O10'
_chemical_formula_weight         850.9
_chemical_name_common            MeMeCH2x2DEF
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.143(8)
_cell_length_b                   15.393(5)
_cell_length_c                   12.944(5)
_cell_measurement_reflns_used    1091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.339
_cell_measurement_theta_min      2.202
_cell_volume                     4611(3)
_computing_cell_refinement       'SAINT V8.37A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
_computing_data_reduction        'SAINT V8.37A, Bruker-AXS'
_computing_molecular_graphics    'X-SEED, L. Barbour (1999)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-Version 2013/1, G. Sheldrick'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.760
_diffrn_source                   'sealed xray tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, G. Sheldrick'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method DEF
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1692P)²+2.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3224
_reflns_number_total             4228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05471_si_002.cif
_cod_data_source_block           17045_MeMeCH2xDEF
_cod_database_code               4132676
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
O1 O 0.49643(8) 0.67367(12) 0.11909(14) 0.0683(5) Uani 1 1 d . . .
O2 O 0.36460(11) 0.45930(12) 0.23966(17) 0.0846(7) Uani 1 1 d . . .
O3 O 0.27633(11) 0.45732(13) 0.33189(16) 0.0891(8) Uani 1 1 d . . .
O4 O 0.15230(7) 0.67329(17) 0.47685(15) 0.0844(7) Uani 1 1 d . . .
C1 C 0.50968(13) 0.750000 0.3196(3) 0.0550(8) Uani 1 2 d S T P
H1 H 0.540053 0.750001 0.266808 0.066 Uiso 1 2 calc R U P
C2 C 0.47249(9) 0.66982(14) 0.30071(19) 0.0506(6) Uani 1 1 d . . .
C3 C 0.46499(10) 0.63777(16) 0.20049(19) 0.0576(6) Uani 1 1 d . . .
C4 C 0.42868(12) 0.56788(17) 0.1786(2) 0.0633(7) Uani 1 1 d . . .
C5 C 0.39952(13) 0.53072(16) 0.2605(2) 0.0653(7) Uani 1 1 d . . .
C6 C 0.40702(11) 0.55798(14) 0.36267(19) 0.0548(6) Uani 1 1 d . . .
C7 C 0.44283(9) 0.62868(13) 0.37972(18) 0.0499(6) Uani 1 1 d . . .
H7 H 0.447126 0.649296 0.446812 0.060 Uiso 1 1 calc R U .
C8 C 0.37390(12) 0.51368(14) 0.4487(2) 0.0600(7) Uani 1 1 d . . .
H8 H 0.367215 0.453629 0.426546 0.072 Uiso 1 1 calc R U .
C9 C 0.31497(11) 0.55641(14) 0.45811(17) 0.0549(6) Uani 1 1 d . . .
C10 C 0.26904(13) 0.52904(17) 0.39704(19) 0.0671(8) Uani 1 1 d . . .
C11 C 0.21485(13) 0.5669(2) 0.4009(2) 0.0744(9) Uani 1 1 d . . .
C12 C 0.20748(10) 0.6371(2) 0.46772(19) 0.0651(7) Uani 1 1 d . . .
C13 C 0.25242(9) 0.66951(15) 0.52855(16) 0.0504(6) Uani 1 1 d . . .
C14 C 0.30549(10) 0.62788(14) 0.52231(16) 0.0473(5) Uani 1 1 d . . .
H14 H 0.335904 0.648378 0.562442 0.057 Uiso 1 1 calc R U .
C15 C 0.24295(13) 0.750000 0.5952(2) 0.0515(8) Uani 1 2 d S T P
H15 H 0.202185 0.749998 0.615664 0.062 Uiso 1 2 calc R U P
C16 C 0.42164(16) 0.5335(2) 0.0701(2) 0.0890(10) Uani 1 1 d . . .
H16A H 0.445009 0.567056 0.023614 0.133 Uiso 0.5 1 calc R U P
H16B H 0.433612 0.473794 0.067807 0.133 Uiso 0.5 1 calc R U P
H16C H 0.381832 0.537703 0.049888 0.133 Uiso 0.5 1 calc R U P
H16D H 0.395293 0.485313 0.070592 0.133 Uiso 0.5 1 calc R U P
H16E H 0.406690 0.578575 0.026399 0.133 Uiso 0.5 1 calc R U P
H16F H 0.458470 0.514666 0.044318 0.133 Uiso 0.5 1 calc R U P
C17 C 0.16493(16) 0.5348(3) 0.3343(3) 0.1105(15) Uani 1 1 d . . .
H17A H 0.131181 0.569180 0.348035 0.166 Uiso 0.5 1 calc R U P
H17B H 0.175128 0.540017 0.262646 0.166 Uiso 0.5 1 calc R U P
H17C H 0.157033 0.475060 0.350135 0.166 Uiso 0.5 1 calc R U P
H17D H 0.177714 0.486991 0.292509 0.166 Uiso 0.5 1 calc R U P
H17E H 0.133767 0.516154 0.377898 0.166 Uiso 0.5 1 calc R U P
H17F H 0.151862 0.581111 0.290409 0.166 Uiso 0.5 1 calc R U P
C18 C 0.47443(18) 0.750000 0.0743(3) 0.0709(10) Uani 1 2 d S T P
H18A H 0.432680 0.749999 0.080950 0.085 Uiso 1 2 calc R U P
H18B H 0.483570 0.750000 0.001123 0.085 Uiso 1 2 calc R U P
C19 C 0.30488(18) 0.4740(2) 0.2365(2) 0.0918(11) Uani 1 1 d . . .
H19A H 0.288068 0.437270 0.183536 0.110 Uiso 1 1 calc R U .
H19B H 0.298024 0.533918 0.216928 0.110 Uiso 1 1 calc R U .
C20 C 0.14141(16) 0.750000 0.4203(4) 0.0935(17) Uani 1 2 d S T P
H20A H 0.101368 0.749999 0.398160 0.112 Uiso 1 2 calc R U P
H20B H 0.165382 0.750002 0.358797 0.112 Uiso 1 2 calc R U P
C21 C 0.53974(16) 0.750000 0.4245(3) 0.0717(11) Uani 1 2 d S T P
H21A H 0.562364 0.698063 0.431596 0.108 Uiso 0.25 1 calc R U P
H21B H 0.564510 0.799844 0.429632 0.108 Uiso 0.25 1 calc R U P
H21C H 0.511252 0.752093 0.478382 0.108 Uiso 0.5 2 calc R U P
H21D H 0.529720 0.801937 0.461477 0.108 Uiso 0.25 1 calc R U P
H21E H 0.527574 0.700156 0.463442 0.108 Uiso 0.25 1 calc R U P
H21F H 0.580831 0.747907 0.414691 0.108 Uiso 0.5 2 calc R U P
C22 C 0.40704(14) 0.50932(18) 0.5508(2) 0.0732(8) Uani 1 1 d . . .
H22A H 0.383757 0.480615 0.601782 0.110 Uiso 0.5 1 calc R U P
H22B H 0.442274 0.477475 0.540893 0.110 Uiso 0.5 1 calc R U P
H22C H 0.415875 0.567118 0.573699 0.110 Uiso 0.5 1 calc R U P
H22D H 0.444181 0.536191 0.542467 0.110 Uiso 0.5 1 calc R U P
H22E H 0.385663 0.539330 0.603356 0.110 Uiso 0.5 1 calc R U P
H22F H 0.412062 0.449687 0.570551 0.110 Uiso 0.5 1 calc R U P
C23 C 0.27841(15) 0.750000 0.6940(2) 0.0538(8) Uani 1 2 d S T P
H23A H 0.270579 0.697926 0.732383 0.081 Uiso 0.25 1 calc R U P
H23B H 0.318767 0.752387 0.677150 0.081 Uiso 0.5 2 calc R U P
H23C H 0.268264 0.799687 0.735037 0.081 Uiso 0.25 1 calc R U P
H23D H 0.301161 0.802074 0.697330 0.081 Uiso 0.25 1 calc R U P
H23E H 0.252973 0.747613 0.752563 0.081 Uiso 0.5 2 calc R U P
H23F H 0.303476 0.700313 0.694676 0.081 Uiso 0.25 1 calc R U P
O1SA O 0.6197(2) 0.750000 0.6859(5) 0.1562(19) Uani 1 2 d S T P
N1SA N 0.51605(17) 0.750000 0.7322(4) 0.0956(13) Uani 1 2 d S T P
C1SA C 0.5739(2) 0.750000 0.7699(4) 0.1054(17) Uani 1 2 d S T P
H1SA H 0.582903 0.750000 0.839980 0.127 Uiso 1 2 calc R U P
C2SA C 0.5040(3) 0.6464(5) 0.7142(6) 0.0884(19) Uani 0.5 1 d . . P
H2S1 H 0.484594 0.638315 0.648471 0.106 Uiso 0.5 1 calc R U P
H2S2 H 0.540653 0.615884 0.711107 0.106 Uiso 0.5 1 calc R U P
C3SA C 0.4690(4) 0.6092(6) 0.7956(7) 0.123(3) Uani 0.5 1 d . . P
H3S1 H 0.432675 0.639244 0.799065 0.184 Uiso 0.5 1 calc R U P
H3S2 H 0.488762 0.614808 0.860446 0.184 Uiso 0.5 1 calc R U P
H3S3 H 0.462225 0.548823 0.781328 0.184 Uiso 0.5 1 calc R U P
C4SA C 0.4780(5) 0.7974(7) 0.7004(10) 0.135(4) Uani 0.5 1 d . . P
H4S1 H 0.494552 0.839024 0.652531 0.162 Uiso 0.5 1 calc R U P
H4S2 H 0.461744 0.829556 0.757899 0.162 Uiso 0.5 1 calc R U P
C5SA C 0.4322(2) 0.750000 0.6487(6) 0.165(4) Uani 1 2 d S T P
H5S1 H 0.421416 0.700579 0.689690 0.248 Uiso 0.5 1 calc R U P
H5S2 H 0.445456 0.730770 0.582306 0.248 Uiso 0.5 1 calc R U P
H5S3 H 0.399264 0.787286 0.640014 0.248 Uiso 0.5 1 calc R U P
N1SB N 0.2449(3) 0.2267(5) 0.5967(5) 0.109(4) Uani 0.5 1 d . . P
C4SB C 0.2103(6) 0.2056(10) 0.5177(11) 0.193(7) Uani 0.5 1 d . . P
H4S3 H 0.232625 0.169285 0.471131 0.231 Uiso 0.5 1 calc R U P
H4S4 H 0.179551 0.169605 0.545190 0.231 Uiso 0.5 1 calc R U P
C2SB C 0.2238(5) 0.2140(6) 0.6811(7) 0.133(4) Uani 0.5 1 d . . P
H2S3 H 0.257750 0.197230 0.720285 0.159 Uiso 0.5 1 calc R U P
H2S4 H 0.203471 0.159879 0.668951 0.159 Uiso 0.5 1 calc R U P
C3SB C 0.1902(2) 0.250000 0.7577(4) 0.0961(14) Uani 1 2 d S T P
H3S4 H 0.156901 0.277061 0.727355 0.144 Uiso 0.5 1 calc R U P
H3S5 H 0.212264 0.292732 0.794607 0.144 Uiso 0.5 1 calc R U P
H3S6 H 0.177981 0.205295 0.804583 0.144 Uiso 0.5 1 calc R U P
C6SB C 0.2955(6) 0.1894(17) 0.5927(11) 0.185(10) Uani 0.478(11) 1 d . . P
H6SB H 0.304431 0.155537 0.535404 0.222 Uiso 0.478(11) 1 calc R U P
O2SB O 0.3319(4) 0.1970(15) 0.6615(8) 0.184(7) Uani 0.478(11) 1 d . . P
C1SB C 0.307(2) 0.250000 0.612(4) 0.02(2) Uiso 0.04(2) 2 d S . P
H1SB H 0.324643 0.268515 0.551143 0.021 Uiso 0.022(11) 1 calc R U P
O1SB O 0.333(2) 0.250000 0.672(3) 0.02(2) Uiso 0.04(2) 2 d S . P
C5SB C 0.1837(5) 0.272(3) 0.4563(8) 0.235(19) Uani 0.5 1 d . . P
H5S4 H 0.213097 0.305688 0.422138 0.352 Uiso 0.5 1 calc R U P
H5S5 H 0.161328 0.309718 0.500096 0.352 Uiso 0.5 1 calc R U P
H5S6 H 0.158940 0.246115 0.405603 0.352 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 O1 C18 117.0(2) . .
C5 O2 C19 116.8(2) . .
C10 O3 C19 115.9(2) . .
C12 O4 C20 116.9(2) . .
C2 C1 C2 108.1(2) 8_575 .
C2 C1 C21 113.6(2) 8_575 .
C2 C1 C21 113.6(2) . .
C2 C1 H1 107.1 8_575 .
C2 C1 H1 107.1 . .
C21 C1 H1 107.1 . .
C7 C2 C3 117.5(2) . .
C7 C2 C1 122.1(2) . .
C3 C2 C1 120.3(2) . .
O1 C3 C4 117.8(2) . .
O1 C3 C2 119.8(2) . .
C4 C3 C2 122.4(2) . .
C5 C4 C3 117.3(2) . .
C5 C4 C16 121.1(3) . .
C3 C4 C16 121.7(2) . .
C4 C5 O2 117.5(2) . .
C4 C5 C6 122.8(2) . .
O2 C5 C6 119.5(2) . .
C7 C6 C5 117.4(2) . .
C7 C6 C8 122.7(2) . .
C5 C6 C8 119.8(2) . .
C6 C7 C2 122.5(2) . .
C6 C7 H7 118.7 . .
C2 C7 H7 118.7 . .
C6 C8 C9 108.6(2) . .
C6 C8 C22 113.7(2) . .
C9 C8 C22 113.5(2) . .
C6 C8 H8 106.9 . .
C9 C8 H8 106.9 . .
C22 C8 H8 106.9 . .
C10 C9 C14 117.2(3) . .
C10 C9 C8 120.6(2) . .
C14 C9 C8 122.0(2) . .
C9 C10 C11 123.0(2) . .
C9 C10 O3 119.3(3) . .
C11 C10 O3 117.6(2) . .
C10 C11 C12 117.4(2) . .
C10 C11 C17 122.0(3) . .
C12 C11 C17 120.6(3) . .
C13 C12 O4 119.4(3) . .
C13 C12 C11 122.4(3) . .
O4 C12 C11 118.2(2) . .
C14 C13 C12 117.5(2) . .
C14 C13 C15 122.4(2) . .
C12 C13 C15 120.1(2) . .
C13 C14 C9 122.5(2) . .
C13 C14 H14 118.7 . .
C9 C14 H14 118.7 . .
C13 C15 C13 108.6(2) 8_575 .
C13 C15 C23 113.47(17) 8_575 .
C13 C15 C23 113.47(17) . .
C13 C15 H15 106.9 8_575 .
C13 C15 H15 106.9 . .
C23 C15 H15 106.9 . .
C4 C16 H16A 109.5 . .
C4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
H16D C16 H16E 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
H17D C17 H17E 109.5 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
O1 C18 O1 113.4(3) . 8_575
O1 C18 H18A 108.9 . .
O1 C18 H18A 108.9 8_575 .
O1 C18 H18B 108.9 . .
O1 C18 H18B 108.9 8_575 .
H18A C18 H18B 107.7 . .
O2 C19 O3 113.8(3) . .
O2 C19 H19A 108.8 . .
O3 C19 H19A 108.8 . .
O2 C19 H19B 108.8 . .
O3 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
O4 C20 O4 113.5(3) . 8_575
O4 C20 H20A 108.9 . .
O4 C20 H20A 108.9 8_575 .
O4 C20 H20B 108.9 . .
O4 C20 H20B 108.9 8_575 .
H20A C20 H20B 107.7 . .
C1 C21 H21A 109.5 . .
C1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
H21D C21 H21E 109.5 . .
H21D C21 H21F 109.5 . .
H21E C21 H21F 109.5 . .
C8 C22 H22A 109.5 . .
C8 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C8 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
H22D C22 H22E 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
C15 C23 H23A 109.5 . .
C15 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C15 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H23D C23 H23E 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C4SA N1SA C4SA 73.8(12) 8_575 .
C4SA N1SA C1SA 142.8(6) 8_575 .
C4SA N1SA C1SA 142.8(6) . .
C4SA N1SA C2SA 40.8(6) 8_575 .
C4SA N1SA C2SA 114.4(8) . .
C1SA N1SA C2SA 102.1(3) . .
C4SA N1SA C2SA 114.4(8) 8_575 8_575
C4SA N1SA C2SA 40.8(6) . 8_575
C1SA N1SA C2SA 102.1(3) . 8_575
C2SA N1SA C2SA 154.3(6) . 8_575
N1SA C1SA O1SA 114.2(5) . .
N1SA C1SA H1SA 122.9 . .
O1SA C1SA H1SA 122.9 . .
C3SA C2SA N1SA 112.1(7) . .
C3SA C2SA H2S1 109.2 . .
N1SA C2SA H2S1 109.2 . .
C3SA C2SA H2S2 109.2 . .
N1SA C2SA H2S2 109.2 . .
H2S1 C2SA H2S2 107.9 . .
C3SA C2SA H4S1 129.7(11) . 8_575
N1SA C2SA H4S1 85.4(7) . 8_575
H2S1 C2SA H4S1 25.7 . 8_575
H2S2 C2SA H4S1 108.2 . 8_575
C2SA C3SA C4SA 33.8(4) . 8_575
C2SA C3SA H3S1 109.5 . .
C4SA C3SA H3S1 76.2 8_575 .
C2SA C3SA H3S2 109.5 . .
C4SA C3SA H3S2 116.4 8_575 .
H3S1 C3SA H3S2 109.5 . .
C2SA C3SA H3S3 109.5 . .
C4SA C3SA H3S3 128.6 8_575 .
H3S1 C3SA H3S3 109.5 . .
H3S2 C3SA H3S3 109.5 . .
N1SA C4SA C5SA 112.6(8) . .
N1SA C4SA H4S1 109.1 . .
C5SA C4SA H4S1 109.1 . .
N1SA C4SA H4S2 109.1 . .
C5SA C4SA H4S2 109.1 . .
H4S1 C4SA H4S2 107.8 . .
N1SA C4SA H5S1 140.4(13) . 8_575
C5SA C4SA H5S1 40(5) . 8_575
H4S1 C4SA H5S1 108.1 . 8_575
H4S2 C4SA H5S1 71.5 . 8_575
C4SA C5SA C4SA 60.4(8) . 8_575
C4SA C5SA H5S1 109.5 . .
C4SA C5SA H5S1 62.4 8_575 .
C4SA C5SA H5S2 109.5 . .
C4SA C5SA H5S2 91.3 8_575 .
H5S1 C5SA H5S2 109.5 . .
C4SA C5SA H5S3 109.5 . .
C4SA C5SA H5S3 159.2 8_575 .
H5S1 C5SA H5S3 109.5 . .
H5S2 C5SA H5S3 109.5 . .
C4SA C5SA H5S1 62.4(14) . 8_575
C4SA C5SA H5S1 109(2) 8_575 8_575
H5S1 C5SA H5S1 104.8 . 8_575
H5S2 C5SA H5S1 145.3 . 8_575
H5S3 C5SA H5S1 52.1 . 8_575
C4SA C5SA H5S2 91(6) . 8_575
C4SA C5SA H5S2 109.5(13) 8_575 8_575
H5S1 C5SA H5S2 145.3 . 8_575
H5S2 C5SA H5S2 35.9 . 8_575
H5S3 C5SA H5S2 88.0 . 8_575
H5S1 C5SA H5S2 109.5 8_575 8_575
C4SA C5SA H5S3 159.2(18) . 8_575
C4SA C5SA H5S3 109(2) 8_575 8_575
H5S1 C5SA H5S3 52.1 . 8_575
H5S2 C5SA H5S3 88.0 . 8_575
H5S3 C5SA H5S3 73.4 . 8_575
H5S1 C5SA H5S3 109.5 8_575 8_575
H5S2 C5SA H5S3 109.5 8_575 8_575
C2SB N1SB C6SB 109.0(9) . .
C2SB N1SB C4SB 114.1(11) . .
C6SB N1SB C4SB 113.5(12) . .
C2SB N1SB C1SB 108(2) . .
C6SB N1SB C1SB 41.3(14) . .
C4SB N1SB C1SB 137(2) . .
C5SB C4SB N1SB 120.3(16) . .
C5SB C4SB H4S3 107.2 . .
N1SB C4SB H4S3 107.2 . .
C5SB C4SB H4S4 107.2 . .
N1SB C4SB H4S4 107.2 . .
H4S3 C4SB H4S4 106.9 . .
C5SB C4SB H5S4 65(8) . 8_565
N1SB C4SB H5S4 139(7) . 8_565
H4S3 C4SB H5S4 43.9 . 8_565
H4S4 C4SB H5S4 108.8 . 8_565
C5SB C4SB H5S5 68(8) . 8_565
N1SB C4SB H5S5 140(8) . 8_565
H4S3 C4SB H5S5 106.1 . 8_565
H4S4 C4SB H5S5 41.5 . 8_565
H5S4 C4SB H5S5 80.3 8_565 8_565
N1SB C2SB C3SB 144.3(8) . .
N1SB C2SB H2S3 100.8 . .
C3SB C2SB H2S3 100.8 . .
N1SB C2SB H2S4 100.8 . .
C3SB C2SB H2S4 100.8 . .
H2S3 C2SB H2S4 104.4 . .
N1SB C2SB H3S5 165.3(13) . 8_565
C3SB C2SB H3S5 38.7(19) . 8_565
H2S3 C2SB H3S5 67.2 . 8_565
H2S4 C2SB H3S5 90.7 . 8_565
C2SB C3SB H3S4 109.5 . .
C2SB C3SB H3S5 109.5 . .
H3S4 C3SB H3S5 109.5 . .
C2SB C3SB H3S6 109.5 . .
H3S4 C3SB H3S6 109.5 . .
H3S5 C3SB H3S6 109.5 . .
C2SB C3SB H3S4 89(2) . 8_565
H3S4 C3SB H3S4 51.4 . 8_565
H3S5 C3SB H3S4 158.1 . 8_565
H3S6 C3SB H3S4 73.2 . 8_565
C2SB C3SB H3S5 77.4(11) . 8_565
H3S4 C3SB H3S5 158.1 . 8_565
H3S5 C3SB H3S5 86.5 . 8_565
H3S6 C3SB H3S5 49.5 . 8_565
H3S4 C3SB H3S5 109.5 8_565 8_565
C2SB C3SB H3S6 155.5(13) . 8_565
H3S4 C3SB H3S6 73.2 . 8_565
H3S5 C3SB H3S6 49.5 . 8_565
H3S6 C3SB H3S6 91.6 . 8_565
H3S4 C3SB H3S6 109.5 8_565 8_565
H3S5 C3SB H3S6 109.5 8_565 8_565
O2SB C6SB N1SB 122.9(15) . .
O2SB C6SB H6SB 118.5 . .
N1SB C6SB H6SB 118.5 . .
O2SB C6SB H1SB 83(3) . 8_565
N1SB C6SB H1SB 108(3) . 8_565
H6SB C6SB H1SB 78.4 . 8_565
C6SB O2SB O2SB 95.4(12) . 8_565
O1SB C1SB N1SB 134(5) . .
O1SB C1SB H1SB 113.2 . .
N1SB C1SB H1SB 113.2 . .
O1SB C1SB H1SB 113(4) . 8_565
N1SB C1SB H1SB 104(2) . 8_565
H1SB C1SB H1SB 35.7 . 8_565
C4SB C5SB H5S4 109.5 . .
C4SB C5SB H5S5 109.5 . .
H5S4 C5SB H5S5 109.5 . .
C4SB C5SB H5S6 109.5 . .
H5S4 C5SB H5S6 109.5 . .
H5S5 C5SB H5S6 109.5 . .
C4SB C5SB H5S4 51(3) . 8_565
H5S4 C5SB H5S4 88.3 . 8_565
H5S5 C5SB H5S4 158.5 . 8_565
H5S6 C5SB H5S4 74.0 . 8_565
C4SB C5SB H5S5 48(2) . 8_565
H5S4 C5SB H5S5 151.9 . 8_565
H5S5 C5SB H5S5 95.5 . 8_565
H5S6 C5SB H5S5 72.2 . 8_565
H5S4 C5SB H5S5 64.8 8_565 8_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.395(3) .
O1 C18 1.406(3) .
O2 C5 1.391(3) .
O2 C19 1.401(5) .
O3 C10 1.399(3) .
O3 C19 1.423(4) .
O4 C12 1.398(3) .
O4 C20 1.412(3) .
C1 C2 1.524(3) 8_575
C1 C2 1.524(3) .
C1 C21 1.526(5) .
C1 H1 0.9800 .
C2 C7 1.385(3) .
C2 C3 1.399(4) .
C3 C4 1.394(4) .
C4 C5 1.381(4) .
C4 C16 1.510(4) .
C5 C6 1.398(4) .
C6 C7 1.386(3) .
C6 C8 1.514(3) .
C7 H7 0.9300 .
C8 C9 1.519(4) .
C8 C22 1.529(4) .
C8 H8 0.9800 .
C9 C10 1.390(4) .
C9 C14 1.396(3) .
C10 C11 1.384(4) .
C11 C12 1.395(4) .
C11 C17 1.524(4) .
C12 C13 1.397(3) .
C13 C14 1.388(3) .
C13 C15 1.525(3) .
C14 H14 0.9300 .
C15 C23 1.521(4) .
C15 H15 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16 H16D 0.9600 .
C16 H16E 0.9600 .
C16 H16F 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 H17D 0.9600 .
C17 H17E 0.9600 .
C17 H17F 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21 H21D 0.9600 .
C21 H21E 0.9600 .
C21 H21F 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C22 H22D 0.9600 .
C22 H22E 0.9600 .
C22 H22F 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C23 H23D 0.9600 .
C23 H23E 0.9600 .
C23 H23F 0.9600 .
O1SA C1SA 1.518(8) .
N1SA C4SA 1.216(10) 8_575
N1SA C4SA 1.216(10) .
N1SA C1SA 1.426(6) .
N1SA C2SA 1.636(8) .
N1SA C2SA 1.636(8) 8_575
C1SA H1SA 0.9300 .
C2SA C3SA 1.448(11) .
C2SA H2S1 0.9700 .
C2SA H2S2 0.9700 .
C2SA H4S1 0.858(16) 8_575
C3SA C4SA 1.906(15) 8_575
C3SA H3S1 0.9600 .
C3SA H3S2 0.9600 .
C3SA H3S3 0.9600 .
C4SA C5SA 1.451(13) .
C4SA H4S1 0.9700 .
C4SA H4S2 0.9700 .
C5SA H5S1 0.9600 .
C5SA H5S2 0.9600 .
C5SA H5S3 0.9600 .
C5SA H5S1 0.96(11) 8_575
C5SA H5S2 0.96(6) 8_575
C5SA H5S3 0.96(11) 8_575
N1SB C2SB 1.212(9) .
N1SB C6SB 1.305(14) .
N1SB C4SB 1.340(13) .
N1SB C1SB 1.49(6) .
C4SB C5SB 1.44(3) .
C4SB H4S3 0.9700 .
C4SB H4S4 0.9700 .
C4SB H5S4 1.25(3) 8_565
C4SB H5S5 1.18(4) 8_565
C2SB C3SB 1.377(10) .
C2SB H2S3 0.9700 .
C2SB H2S4 0.9700 .
C3SB H3S4 0.9600 .
C3SB H3S5 0.9600 .
C3SB H3S6 0.9600 .
C3SB H3S4 0.96(4) 8_565
C3SB H3S5 0.96(5) 8_565
C3SB H3S6 0.96(3) 8_565
C6SB O2SB 1.231(15) .
C6SB H6SB 0.9300 .
C6SB H1SB 1.08(5) 8_565
O2SB O2SB 1.63(5) 8_565
C1SB O1SB 0.99(8) .
C1SB H1SB 0.9300 .
C1SB H1SB 0.9300 8_565
C5SB H5S4 0.9600 .
C5SB H5S5 0.9600 .
C5SB H5S6 0.9600 .
