data_SSZ-56_as-synthesized

_chemical_formula_structural        '|(C14N1)1.67|[Si55.1B0.9O112]'
_chemical_formula_sum               'Si 55.12 B 0.88 O 112 C 37.30 N 1.67' 
_cell_formula_units_Z               1

_cell_length_a 13.93867(16)
_cell_length_b 19.91219(17)
_cell_length_c 12.32845(11)
_cell_angle_alpha 90
_cell_angle_beta 106.6953(4)
_cell_angle_gamma 90
_cell_volume 3277.51(5)

_symmetry_space_group_name_H-M      P21/m
_symmetry_Int_Tables_number         11
_symmetry_cell_setting              monoclinic

_diffrn_ambient_temperature       295                          
_diffrn_measurement_device_type   'synchrotron'                     

_pd_meas_number_of_points         13310                                     
_pd_meas_2theta_range_min         2.100                   
_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         0.102
_pd_proc_ls_prof_wR_factor        0.103         
_pd_proc_ls_prof_wR_expected      0.014         

_refine_ls_number_parameters        193
_refine_ls_number_restraints        171

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y+1/2, -z '
	 'x, -y+1/2, z '
	 '-x, -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 4 0.4138(2)   0.17463(14) 0.6397(2)  1        1.112(17)
Si2  Si 4 0.2885(2)   0.12811(13) 0.3974(2)  1        1.112(17)
Si3  Si 4 0.2770(2)   0.12727(13) 0.7891(2)  1        1.112(17)
Si4  Si 4 0.4116(2)   0.56739(14) 0.6409(2)  1        1.112(17)
Si5  Si 4 0.4282(2)   0.17091(14) 0.2636(2)  0.908(7) 1.112(17)
Si5  B  4 0.4282(2)   0.17091(14) 0.2636(2)  0.092(7) 1.112(17)
Si6  Si 4 0.4388(2)   0.55607(15) 0.2777(2)  1        1.112(17)
Si7  Si 4 0.4303(2)   0.17147(15) 0.0085(2)  1        1.112(17)
Si8  Si 4 0.0715(2)   0.17324(15) 0.6493(2)  0.873(7) 1.112(17)
Si8  B  4 0.0715(2)   0.17324(15) 0.6493(2)  0.127(7) 1.112(17)
Si9  Si 4 0.0782(2)   0.17308(14) 0.4041(2)  1        1.112(17)
Si10 Si 4 0.2787(2)   0.53225(13) 0.7962(2)  1        1.112(17)
Si11 Si 4 0.2861(2)   0.53134(13) 0.4037(2)  1        1.112(17)
Si12 Si 4 0.42827(19) 0.55820(15) 0.0185(2)  1        1.112(17)
Si13 Si 4 0.0712(2)   0.56197(15) 0.6502(2)  1        1.112(17)
Si14 Si 4 0.0757(2)   0.56147(14) 0.3996(2)  1        1.112(17)
O1   O  4 0.5091(3)   0.12683(19) 0.6794(5)  1        1.26(4)
O2   O  4 0.3578(4)   0.1650(2)   0.5081(3)  1        1.26(4)
O3   O  2 0.4519(5)   0.25        0.6638(7)  1        1.26(4)
O4   O  4 0.3352(3)   0.1581(3)   0.7069(3)  1        1.26(4)
O5   O  4 0.1756(2)   0.1547(3)   0.3670(4)  1        1.26(4)
O6   O  4 0.2907(4)   0.04837(17) 0.4225(4)  1        1.26(4)
O7   O  4 0.3307(3)   0.1434(3)   0.2919(3)  1        1.26(4)
O8   O  4 0.1639(3)   0.1542(3)   0.7558(4)  1        1.26(4)
O9   O  4 0.3311(3)   0.1487(3)   0.9158(3)  1        1.26(4)
O10  O  4 0.2795(4)   0.04742(16) 0.7807(4)  1        1.26(4)
O11  O  4 0.4753(3)   0.6340(2)   0.6585(4)  1        1.26(4)
O12  O  4 0.3445(3)   0.5672(3)   0.7252(3)  1        1.26(4)
O13  O  4 0.4861(3)   0.50393(19) 0.6622(4)  1        1.26(4)
O14  O  4 0.3399(4)   0.5681(3)   0.5170(3)  1        1.26(4)
O15  O  2 0.4408(6)   0.25        0.2900(6)  1        1.26(4)
O16  O  4 0.4168(4)   0.1570(3)   0.1319(3)  1        1.26(4)
O17  O  4 0.3374(3)   0.5510(3)   0.3096(3)  1        1.26(4)
O18  O  4 0.4132(4)   0.5510(3)   0.1424(3)  1        1.26(4)
O19  O  2 0.4509(5)   0.25        0.9944(7)  1        1.26(4)
O20  O  4 0.5233(3)   0.1296(2)   0.9930(4)  1        1.26(4)
O21  O  4 0.1025(4)   0.1593(3)   0.5369(3)  1        1.26(4)
O22  O  4 0.9762(3)   0.1299(2)   0.6502(4)  1        1.26(4)
O23  O  2 0.0424(5)   0.25        0.6548(7)  1        1.26(4)
O24  O  2 0.05        0.25        0.3765(7)  1        1.26(4)
O25  O  4 0.9866(3)   0.1283(2)   0.3378(4)  1        1.26(4)
O26  O  4 0.1666(3)   0.5583(3)   0.7554(4)  1        1.26(4)
O27  O  4 0.3229(3)   0.5512(3)   0.9258(3)  1        1.26(4)
O28  O  4 0.1737(2)   0.5543(3)   0.3621(4)  1        1.26(4)
O29  O  2 0.5         0.5         0          1        1.26(4)
O30  O  4 0.9986(3)   0.49947(19) 0.6506(4)  1        1.26(4)
O31  O  4 0.1046(3)   0.5630(3)   0.5358(3)  1        1.26(4)
N1   N  4 0.88122(19) 0.22947(14) 0.9611(2)  0.415    5
C1   C  4 0.9531(2)   0.17496(15) 0.9483(4)  0.585    5
C2   C  4 0.9083(3)   0.1040(2)   0.9573(7)  0.665    5
C3   C  4 0.9814(3)   0.0501(2)   0.9392(6)  0.665    5
C4   C  4 1.0845(4)   0.0578(2)   1.0302(7)  0.665    5
C5   C  4 1.1305(3)   0.1279(2)   1.0216(5)  0.665    5
C6   C  4 1.0584(2)   0.18270(16) 1.0384(5)  0.585    5
C7   C  4 1.1044(3)   0.2524(2)   1.0289(8)  0.665    5
C8   C  4 1.0293(3)   0.3073(2)   1.0405(6)  0.665    5
C9   C  4 0.9261(2)   0.29685(16) 0.9486(4)  0.585    5
C10  C  4 0.8521(4)   0.3553(3)   0.9533(11) 0.75     5
C11  C  4 0.8646(3)   0.2244(4)   1.0765(3)  0.665    5
C12  C  4 0.7511(3)   0.2278(9)   1.0693(7)  0.75     5
C13  C  4 0.7819(3)   0.2217(4)   0.8714(3)  0.665    5
C14  C  4 0.7901(5)   0.2349(14)  0.7499(4)  0.75     5
