data_SSZ-58_as-synthesized

_chemical_formula_structural        '|(C16N1)2|[Si72.1B1.9O140]'
_chemical_formula_sum               'Si 72.12 B 1.88 O 182 C 42.58 N 2'
_cell_formula_units_Z               1

_cell_length_a 25.1484(2)
_cell_length_b 12.51857(13)
_cell_length_c 12.86784(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4051.07(7)

_symmetry_space_group_name_H-M      Pmma
_symmetry_Int_Tables_number         51
_symmetry_cell_setting              orthorhombic

_diffrn_ambient_temperature       295                          
_diffrn_measurement_device_type   'synchrotron'                     

_pd_meas_number_of_points         11805                                     
_pd_meas_2theta_range_min         2.500                   
_pd_meas_2theta_range_max        50.000                   
_pd_meas_2theta_range_inc         0.004
_pd_meas_wavelength               0.77492(1)     

_pd_proc_ls_prof_R_factor         0.109
_pd_proc_ls_prof_wR_factor        0.115         
_pd_proc_ls_prof_wR_expected      0.011         

_refine_ls_number_parameters        167
_refine_ls_number_restraints        146

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y, -z '
	 '-x+1/2, -y, z '
	 '-x+1/2, y, z '
	 'x, -y, z '
	 '-x, -y, -z '
	 'x+1/2, -y, -z '
	 'x+1/2, y, -z '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1  Si  8 0.13432(9)  0.19068(19) 0.3471(2)   1        1.16(2)
Si2  Si  8 0.15044(10) 0.1221(2)   0.11784(19) 0.917(6) 1.16(2)
Si2  B   8 0.15044(10) 0.1221(2)   0.11784(19) 0.083(6) 1.16(2)
Si3  Si  8 0.08039(9)  0.1945(2)   0.74119(18) 1        1.16(2)
Si4  Si  8 0.15556(10) 0.37663(19) 0.68461(19) 1        1.16(2)
Si5  Si  4 0.18955(11) 0           0.4588(2)   1        1.16(2)
Si6  Si  4 0.15267(11) 0           0.6891(2)   1        1.16(2)
Si7  Si  8 0.01823(10) 0.12425(19) 0.38221(19) 0.906(6) 1.16(2)
Si7  B   8 0.01823(10) 0.12425(19) 0.38221(19) 0.094(6) 1.16(2)
Si8  Si  8 0.18938(10) 0.37499(19) 0.45291(19) 0.942(6) 1.16(2)
Si8  B   8 0.18938(10) 0.37499(19) 0.45291(19) 0.058(6) 1.16(2)
Si9  Si  4 0.25        0.1927(2)   0.9955(2)   1        1.16(2)
Si10 Si  2 0.25        0           0.8424(2)   1        1.16(2)
Si11 Si  8 0.05812(9)  0.1225(2)   0.9626(2)   1        1.16(2)
Si12 Si  4 0.25        0.3757(2)   0.8365(2)   1        1.16(2)
O1   O   8 0.16440(14) 0.1055(2)   0.4113(3)   1        2.56(5)
O2   O   8 0.07325(12) 0.1790(4)   0.3684(4)   1        2.56(5)
O3   O   8 0.15285(17) 0.3064(3)   0.3787(3)   1        2.56(5)
O4   O   8 0.14463(19) 0.1712(4)   0.2296(2)   1        2.56(5)
O5   O   8 0.19859(11) 0.1796(3)   0.0650(3)   1        2.56(5)
O6   O   4 0.1618(3)   0           0.1253(6)   1        2.56(5)
O7   O   8 0.09799(14) 0.1436(4)   0.0543(3)   1        2.56(5)
O8   O   8 0.07771(19) 0.1889(3)   0.8641(3)   1        2.56(5)
O9   O   8 0.02339(14) 0.1787(4)   0.6921(3)   1        2.56(5)
O10  O   8 0.11764(12) 0.1039(2)   0.7014(3)   1        2.56(5)
O11  O   8 0.10273(14) 0.3085(3)   0.7074(4)   1        2.56(5)
O12  O   4 0.1422(3)   0.5         0.6899(6)   1        2.56(5)
O13  O   8 0.17840(18) 0.3448(4)   0.5720(2)   1        2.56(5)
O14  O   8 0.19822(11) 0.3465(3)   0.7706(2)   1        2.56(5)
O15  O   4 0.17997(19) 0           0.5797(2)   1        2.56(5)
O16  O   2 0.25        0           0.4343(6)   1        2.56(5)
O17  O   4 0.19804(11) 0           0.7728(2)   1        2.56(5)
O18  O   4 0           0.1409(6)   0.5         1        2.56(5)
O19  O   4 0.0243(3)   0           0.3544(5)   1        2.56(5)
O20  O   4 0.25        0.3483(5)   0.4273(5)   1        2.56(5)
O21  O   4 0.1787(3)   0.5         0.4345(5)   1        2.56(5)
O22  O   4 0.25        0.3079(3)   0.9413(3)   1        2.56(5)
O23  O   4 0.25        0.1025(2)   0.9124(2)   1        2.56(5)
O24  O   4 0           0.1604(5)   0           1        2.56(5)
O25  O   4 0.0576(3)   0           0.9335(5)   1        2.56(5)
O26  O   2 0.25        0.5         0.8650(6)   1        2.56(5)
Wo1  O-2 8 0.4715(8)   0.487(5)    0.502(2)    0.25     2
N1   N   8 0.51582(10) -0.5067(2)  0.9117(2)   0.25     3
C1   C   8 0.56375(14) -0.5680(3)  0.9411(4)   0.3325   3
C2   C   8 0.61269(15) -0.4950(3)  0.9288(7)   0.3325   3
C3   C   8 0.66336(17) -0.5616(5)  0.9423(3)   0.3325   3
C4   C   8 0.6834(3)   -0.5967(10) 0.8348(4)   0.375    3
C5   C   8 0.47608(12) -0.5083(3)  0.9974(2)   0.2925   3
C6   C   8 0.43855(15) -0.6044(3)  0.9837(5)   0.3325   3
C7   C   8 0.38142(16) -0.5636(3)  0.9687(6)   0.3325   3
C8   C   8 0.3767(3)   -0.4500(3)  1.0145(3)   0.3325   3
C9   C   8 0.37055(16) -0.4564(4)  1.1337(3)   0.3325   3
C10  C   8 0.42280(16) -0.4225(3)  1.1861(5)   0.3325   3
C11  C   8 0.46075(17) -0.5195(4)  1.1933(4)   0.3325   3
C12  C   8 0.50371(14) -0.5141(6)  1.1057(3)   0.3325   3
C13  C   8 0.5318(2)   -0.3949(3)  0.8878(3)   0.3325   3
C14  C   8 0.5362(4)   -0.3854(3)  0.7684(3)   0.3325   3
C15  C   8 0.5110(3)   -0.4864(3)  0.7224(3)   0.3325   3
C16  C   8 0.4922(2)   -0.5539(3)  0.8160(3)   0.3325   3
