data_ssz-87_as_synthesized

_chemical_name_common              'SSZ-87'
_chemical_formula_structural       |(C22H40N2)2|[Si64O128]
_chemical_formula_sum              'C44 H80 N4 Si64 O128'
_cell_formula_units_Z               1

_cell_length_a                  21.1727(5)
_cell_length_b                  17.8092(5)
_cell_length_c                  12.2869(2)
_cell_angle_alpha               90.0
_cell_angle_beta               124.7932(14)
_cell_angle_gamma               90.0
_cell_volume                  3804.69(17)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting              monoclinic

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

_diffrn_ambient_temperature       295                          
_diffrn_measurement_device_type   'synchrotron'                     

_pd_meas_number_of_points         15135                                     
_pd_meas_2theta_range_min         3.100                   
_pd_meas_2theta_range_max        60.000                   
_pd_meas_2theta_range_inc         0.004
_pd_meas_wavelength               0.99990(1)     

_pd_proc_ls_prof_R_factor         0.037          
_pd_proc_ls_prof_wR_factor        0.103         
_pd_proc_ls_prof_wR_expected      0.010         

_refine_ls_number_parameters        193
_refine_ls_number_restraints        210

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   0.22456(12)   0             0.0164(2)     1          0.400(16)
 Si2   Si   4   0.37404(12)   0             0.3047(2)     1          0.400(16)
 Si3   Si   4   0.47783(12)   0             0.1951(2)     1          0.400(16)
 Si4   Si   8   0.41353(11)   0.15491(13)   0.44696(17)   1          0.400(16)
 Si5   Si   8   0.29553(11)   0.25495(13)   0.21058(18)   1          0.400(16)
 Si6   Si   8   0.32885(11)   0.34165(14)   0.03432(17)   1          0.400(16)
 Si7   Si   8   0.45204(10)   0.24662(11)   0.05398(16)   0.849(7)   0.400(16)
 Si7   B    8   0.45204(10)   0.24662(11)   0.05398(16)   0.151(7)   0.400(16)
 Si8   Si   8   0.16932(11)   0.34377(14)   0.18401(18)   0.646(9)   0.400(16)
 Si8   B    8   0.16932(11)   0.34377(14)   0.18401(18)   0.354(9)   0.400(16)
 Si9   Si   8   0.06979(11)   0.34601(13)   0.28765(18)   1          0.400(16)
Si10   Si   4   0.17394(12)   0.5           0.0952(2)     1          0.400(16)
  O1   O    4   0.2883(2)     0             0.1732(3)     1          1.56(4)
  O2   O    8   0.3872(2)     0.07251(14)   0.3896(3)     1          1.56(4)
  O3   O    4   0.43567(12)   0             0.2693(2)     1          1.56(4)
  O4   O    4   0.4125(2)     0             0.0375(3)     1          1.56(4)
  O5   O    8   0.3657(2)     0.21615(19)   0.3364(3)     1          1.56(4)
  O6   O    4   0.5           0.1664(4)     0.5           1          1.56(4)
  O7   O    8   0.24475(13)   0.2962(2)     0.2497(3)     1          1.56(4)
  O8   O    8   0.32856(16)   0.3159(2)     0.1594(2)     1          1.56(4)
  O9   O    8   0.2453(2)     0.1911(2)     0.1013(3)     1          1.56(4)
 O10   O    8   0.32941(19)   0.42917(14)   0.0270(4)     1          1.56(4)
 O11   O    8   0.40693(13)   0.31594(17)   0.0562(3)     1          1.56(4)
 O12   O    4   0.5           0.2738(3)     0             1          1.56(4)
 O13   O    8   0.18904(19)   0.42707(14)   0.1814(3)     1          1.56(4)
 O14   O    8   0.13951(12)   0.3381(3)     0.2740(2)     1          1.56(4)
 O15   O    8   0.1068(2)     0.31728(18)   0.0392(3)     1          1.56(4)
 O16   O    8   0.0069(2)     0.28270(19)   0.2010(3)     1          1.56(4)
 O17   O    8   0.09901(17)   0.3332(3)     0.4377(2)     1          1.56(4)
 O18   O    8   0.03200(17)   0.42741(14)   0.2402(4)     1          1.56(4)
 O19   O    4   0.23501(12)   0.5           0.0598(2)     1          1.56(4)
  N1   N    8   0.37699(12)   0.46156(15)   0.6001(2)     0.5        5.0
  C1   C    8   0.47124(15)   0.5546(2)     0.4361(2)     0.5        5.0
  C2   C    8   0.44360(13)   0.47434(15)   0.3812(2)     0.5        5.0
  C3   C    8   0.49091(11)   0.43149(14)   0.6091(2)     0.5        5.0
  C4   C    8   0.46343(12)   0.47002(15)   0.6869(2)     0.5        5.0
  C5   C    8   0.35463(13)   0.46655(15)   0.45924(19)   0.5        5.0
  C6   C    8   0.42228(11)   0.43077(14)   0.46408(19)   0.5        5.0
  C7   C    8   0.35654(12)   0.38464(14)   0.6231(2)     0.5        5.0
  C8   C    8   0.32949(11)   0.39163(14)   0.7157(2)     0.5        5.0
  C9   C    8   0.33677(13)   0.52034(14)   0.6293(2)     0.5        5.0
 C10   C    8   0.32764(11)   0.59380(14)   0.55639(18)   0.5        5.0
 C11   C    8   0.38415(12)   0.53574(14)   0.78028(19)   0.5        5.0
 H1a   H    8   0.4604(10)    0.5969(3)     0.3794(5)     0.5        6.0
 H2a   H    8   0.4000(2)     0.4767(3)     0.2905(4)     0.5        6.0
 H3a   H    8   0.5070(2)     0.3810(3)     0.6405(5)     0.5        6.0
 H4a   H    8   0.4848(3)     0.4454(3)     0.7706(4)     0.5        6.0
 H4b   H    8   0.4776(3)     0.5221(3)     0.7002(4)     0.5        6.0
 H5a   H    8   0.3485(2)     0.5180(3)     0.4317(4)     0.5        6.0
 H5b   H    8   0.3082(3)     0.4389(3)     0.4004(5)     0.5        6.0
 H6a   H    8   0.4096(3)     0.3799(3)     0.4329(4)     0.5        6.0
 H7a   H    8   0.4012(2)     0.3527(3)     0.6638(4)     0.5        6.0
 H7b   H    8   0.3160(2)     0.3632(3)     0.5399(4)     0.5        6.0
 H8a   H    8   0.2744(2)     0.3966(3)     0.6631(4)     0.5        6.0
 H8b   H    8   0.3444(3)     0.3476(3)     0.7702(4)     0.5        6.0
 H8c   H    8   0.3525(3)     0.4352(3)     0.7710(4)     0.5        6.0
 H9a   H    8   0.2868(2)     0.5020(3)     0.6005(4)     0.5        6.0
H10a   H    8   0.3059(2)     0.6317(3)     0.5816(4)     0.5        7.5
H10b   H    8   0.3771(2)     0.6102(3)     0.5793(4)     0.5        7.5
H10c   H    8   0.2942(3)     0.5854(3)     0.4625(4)     0.5        7.5
H11a   H    8   0.4346(2)     0.5532(3)     0.8099(5)     0.5        7.5
H11b   H    8   0.3588(2)     0.5734(3)     0.7984(4)     0.5        7.5
H11c   H    8   0.3887(3)     0.4902(3)     0.8265(4)     0.5        7.5