data_SSZ-59_as-synthesized

_chemical_formula_structural        '|(C17N1)0.54|[Si15.6B0.4O32]'
_chemical_formula_sum               'Si 15.62 B 0.38 O 32 C 12.22 N 0.54'
_cell_formula_units_Z               1

_cell_length_a 5.00329(3)
_cell_length_b 12.68314(14)
_cell_length_c 14.71080(18)
_cell_angle_alpha 103.2906(10)
_cell_angle_beta 90.8510(19)
_cell_angle_gamma 100.6346(8)
_cell_volume 891.300(16)

_symmetry_space_group_name_H-M      P-1
_symmetry_Int_Tables_number         2
_symmetry_cell_setting              triclinic

_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         0.081
_pd_proc_ls_prof_wR_factor        0.090         
_pd_proc_ls_prof_wR_expected      0.014         

_refine_ls_number_parameters        159
_refine_ls_number_restraints         96

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, 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 2  0.1184(2)   0.10120(10)  0.64452(9)   1         0.888(14)
Si2 Si 2  0.6582(2)   0.44527(10)  0.30355(8)   1         0.888(14)
Si3 Si 2  0.6701(2)   0.21830(10)  0.73087(8)   1         0.888(14)
Si4 Si 2  0.7003(2)   0.28128(9)   0.42467(9)   1         0.888(14)
Si5 Si 2  0.7718(2)   0.41605(10)  0.62907(8)   1         0.888(14)
Si6 Si 2  0.6577(2)   0.38693(10)  0.90567(8)   0.873(4)  0.888(14)
Si6 B  2  0.6577(2)   0.38693(10)  0.90567(8)   0.127(4)  0.888(14)
Si7 Si 2  0.7809(2)   0.47539(9)   0.10828(8)   1         0.888(14)
Si8 Si 2  0.1412(2)   0.14569(9)   0.44096(8)   0.936(5)  0.888(14)
Si8 B  2  0.1412(2)   0.14569(9)   0.44096(8)   0.064(5)  0.888(14)
O1  O  2  0.9850(5)   0.97291(12)  0.62474(14)  1         1.59(4)
O2  O  2  0.4233(3)   0.11893(17)  0.68808(15)  1         1.59(4)
O3  O  2  0.0505(3)   0.82717(15)  0.28214(15)  1         1.59(4)
O4  O  2  0.1184(5)   0.14020(16)  0.54844(9)   1         1.59(4)
O5  O  2  0.9835(3)   0.23820(13)  0.42101(16)  1         1.59(4)
O6  O  2  0.5442(3)   0.82115(16)  0.57905(16)  1         1.59(4)
O7  O  2  0.6692(5)   0.33465(12)  0.33761(11)  1         1.59(4)
O8  O  2  0.3732(3)   0.48216(14)  0.32860(16)  1         1.59(4)
O9  O  2  0.0963(3)   0.45699(16)  0.64700(15)  1         1.59(4)
O10 O  2  0.6794(5)   0.42109(16)  0.19267(10)  1         1.59(4)
O11 O  2  0.6400(5)   0.26465(14)  0.84029(11)  1         1.59(4)
O12 O  2  0.6725(5)   0.31605(12)  0.67797(12)  1         1.59(4)
O13 O  2  0.6967(5)   0.37403(16)  0.51883(10)  1         1.59(4)
O14 O  2  0.7171(5)   0.38286(17)  0.01220(10)  1         1.59(4)
O15 O  2  0.8963(3)   0.47490(16)  0.87587(14)  1         1.59(4)
O16 O  2  0.6274(3)   0.57474(13)  0.10427(16)  1         1.59(4)
C1  C  2  0.8078(3)  -0.9074(3)   -0.04254(11)  0.3136(4) 3
C2  C  2  1.0851(3)  -0.8646(5)   -0.03832(11)  0.3136(4) 3
C3  C  2  1.2217(3)  -0.8088(7)    0.04868(11)  0.3136(4) 3
C4  C  2  1.0919(3)  -0.8236(4)    0.13095(11)  0.3136(4) 3
C5  C  2  0.8150(3)  -0.8687(5)    0.12623(10)  0.3136(4) 3
C6  C  2  0.6675(2)  -0.8982(2)    0.03996(8)   0.2704(3) 3
C7  C  2  0.3635(2)  -0.94457(10)  0.03242(8)   0.2704(3) 3
C8  C  2  0.2995(3)  -1.02261(15) -0.06636(12)  0.3596(4) 3
N9  N  2  0.0105(2)  -1.04837(9)  -0.08918(8)   0.2704(3) 3
C10 C  2 -0.0887(5)  -0.94525(16) -0.0716(2)    0.4055(5) 3
C11 C  2 -0.0452(3)  -1.1039(2)   -0.18678(12)  0.3596(4) 3
C12 C  2 -0.3447(3)  -1.10545(17) -0.20924(13)  0.3596(4) 3
C13 C  2 -0.5184(4)  -1.1706(2)   -0.14801(11)  0.3596(4) 3
C14 C  2 -0.4275(3)  -1.1308(2)   -0.04435(12)  0.3596(4) 3
C15 C  2 -0.1207(3)  -1.12071(17) -0.03204(12)  0.3596(4) 3
C16 C  2  0.2870(4)  -1.00758(12)  0.10925(12)  0.3596(4) 3
C17 C  2  0.1254(5)  -0.93744(13)  0.17956(11)  0.3596(4) 3
C18 C  2  0.1562(4)  -0.82565(13)  0.15276(12)  0.3596(4) 3
C19 C  2  0.2088(4)  -0.84761(14)  0.04884(11)  0.3596(4) 3
