data_SSZ-53_as-synthesized

_chemical_formula_structural        '|(C15N1)2.67|[Si61.8B2.1O128]'
_chemical_formula_sum               'Si 61.89 B 2.11 O 128 C 51.12 N 2.67'
_cell_formula_units_Z               1

_cell_length_a 4.99798(3)
_cell_length_b 33.7801(3)
_cell_length_c 21.0997(2)
_cell_angle_alpha 90
_cell_angle_beta 90.7745(9)
_cell_angle_gamma 90
_cell_volume 3561.99(5)

_symmetry_space_group_name_H-M      C2/c
_symmetry_Int_Tables_number         15
_symmetry_cell_setting              monoclinic

_diffrn_ambient_temperature       295                          
_diffrn_measurement_device_type   'synchrotron'                     

_pd_meas_number_of_points         13333                                     
_pd_meas_2theta_range_min         2.000                   
_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         0.082
_pd_proc_ls_prof_wR_factor        0.088         
_pd_proc_ls_prof_wR_expected      0.019         

_refine_ls_number_parameters        190
_refine_ls_number_restraints         97

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y, -z+1/2 '
	 'x, -y, z+1/2 '
	 '-x, -y, -z '
	 'x+1/2, y+1/2, z '
	 '-x+1/2, y+1/2, -z+1/2 '
	 'x+1/2, -y+1/2, z+1/2 '
	 '-x+1/2, -y+1/2, -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 0.5582(4)  0.61376(6)   0.50586(10)  1         0.716(13)
Si2  Si 8 0.0659(4)  0.56381(6)   0.52034(11)  1         0.716(13)
Si3  Si 8 0.5381(5)  0.69944(7)   0.99140(11)  0.850(5)  0.716(13)
Si3  B  8 0.5381(5)  0.69944(7)   0.99140(11)  0.150(5)  0.716(13)
Si4  Si 8 0.4402(4)  0.37911(6)   0.64415(10)  1         0.716(13)
Si5  Si 8 0.9440(4)  0.48989(6)   0.60250(11)  1         0.716(13)
Si6  Si 8 0.4488(4)  0.46749(6)   0.67893(11)  1         0.716(13)
Si7  Si 8 0.9374(4)  0.33166(6)   0.67829(10)  1         0.716(13)
Si8  Si 8 0.0438(4)  0.27907(7)   0.56558(11)  0.886(5)  0.716(13)
Si8  B  8 0.0438(4)  0.27907(7)   0.56558(11)  0.114(5)  0.716(13)
O1   O  8 0.3515(6)  0.29173(12)  0.55173(17)  1         1.25(3)
O2   O  8 0.4871(8)  0.38342(12)  0.56940(13)  1         1.25(3)
O3   O  8 0.4770(9)  0.34357(9)   0.46374(15)  1         1.25(3)
O4   O  4 0.5        0.51697(13)  0.25         1         1.25(3)
O5   O  8 1.0094(9)  0.53305(9)   0.57553(17)  1         1.25(3)
O6   O  8 0.3586(6)  0.58188(11)  0.53190(18)  1         1.25(3)
O7   O  8 0.8549(6)  0.59947(10)  0.5216(2)    1         1.25(3)
O8   O  8 0.1449(6)  0.47709(12)  0.65853(18)  1         1.25(3)
O9   O  8 0.6462(6)  0.49002(12)  0.63077(18)  1         1.25(3)
O10  O  4 0          0.68071(17)  0.25         1         1.25(3)
O11  O  8 0.9687(9)  0.29357(10)  0.63514(15)  1         1.25(3)
O12  O  8 0.6357(6)  0.34655(11)  0.67266(19)  1         1.25(3)
O13  O  8 0.1324(6)  0.36620(10)  0.6567(2)    1         1.25(3)
O14  O  8 0.5195(8)  0.73199(9)   0.56203(17)  1         1.25(3)
O15  O  8 0.9575(9)  0.45829(10)  0.54622(15)  1         1.25(3)
O16  O  8 0.5012(8)  0.42059(8)   0.82345(19)  1         1.25(3)
O17  O  8 0.1525(6)  0.29854(11)  0.98709(18)  1         1.25(3)
C11  C  8 1.2241(8)  0.19889(16)  -0.28938(15) 0.195     3
C12  C  8 1.4581(8)  0.2180(2)    -0.26795(16) 0.195     3
C13  C  8 1.5179(8)  0.2195(2)    -0.20268(16) 0.195     3
C14  C  8 1.3623(7)  0.19802(17)  -0.16034(16) 0.195     3
C15  C  8 1.1148(7)  0.18289(15)  -0.18073(16) 0.195     3
C16  C  8 1.0612(6)  0.17915(10)  -0.24576(11) 0.195     3
C17  C  8 0.8561(5)  0.14814(7)   -0.26946(12) 0.1666667 3
C18  C  8 0.6299(8)  0.16895(11)  -0.30778(17) 0.2216667 3
N19  N  8 0.5224(5)  0.20310(8)   -0.27249(12) 0.1666667 3
C110 C  8 0.7289(10) 0.23397(16)  -0.2656(3)   0.25      3
C111 C  8 0.2938(9)  0.21964(19)  -0.3079(3)   0.25      3
C112 C  8 0.4356(13) 0.19036(19)  -0.2091(2)   0.25      3
C113 C  8 0.9939(11) 0.11758(10)  -0.31276(19) 0.2216667 3
C114 C  8 0.9343(16) 0.07587(10)  -0.28641(19) 0.2216667 3
C115 C  8 0.8015(16) 0.08094(10)  -0.22115(19) 0.2216667 3
C116 C  8 0.7413(10) 0.12547(10)  -0.21199(18) 0.2216667 3
C21  C  8 0.7065(8)  -0.11364(15) -0.81487(15) 0.195     3
C22  C  8 0.9316(9)  -0.08944(17) -0.80703(16) 0.195     3
C23  C  8 1.0259(9)  -0.08103(12) -0.74556(16) 0.195     3
C24  C  8 0.9486(10) -0.10487(13) -0.69453(16) 0.195     3
C25  C  8 0.7460(8)  -0.13304(14) -0.70389(17) 0.195     3
C26  C  8 0.6083(6)  -0.13462(10) -0.76268(13) 0.195     3
C27  C  8 0.3768(5)  -0.16439(7)  -0.77285(12) 0.1666667 3
C28  C  8 0.1066(7)  -0.14167(12) -0.77977(19) 0.2216667 3
N29  N  8 0.0842(5)  -0.11027(8)  -0.73095(13) 0.1666667 3
C210 C  8 0.3023(10) -0.08128(16) -0.7376(3)   0.25      3
C211 C  8 -0.1741(9) -0.08967(18) -0.7378(3)   0.25      3
C212 C  8 0.1019(14) -0.12814(18) -0.6685(2)   0.25      3
C213 C  8 0.4244(13) -0.18852(10) -0.83413(16) 0.2216667 3
C214 C  8 0.442(3)   -0.23273(10) -0.81613(17) 0.2216667 3
C215 C  8 0.416(3)   -0.23601(10) -0.74337(17) 0.2216667 3
C216 C  8 0.3682(12) -0.19392(10) -0.71666(16) 0.2216667 3
