# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_farid200417
_database_code_depnum_ccdc_archive 'CCDC 1839567'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2017-04-21T14:27:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H48 Ca K2 O4'
_chemical_formula_sum            'C32 H48 Ca K2 O4'
_chemical_formula_weight         614.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.3965(13)
_cell_length_b                   9.4038(13)
_cell_length_c                   9.8839(13)
_cell_angle_alpha                78.572(4)
_cell_angle_beta                 83.372(5)
_cell_angle_gamma                70.771(4)
_cell_volume                     807.11(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6418
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.65
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             330

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_number            18373
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             3297
_reflns_number_gt                2717
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+0.3447P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3297
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65897(18) 0.18412(18) 0.37251(17) 0.0238(4) Uani 1 d . .
H1 H 0.760344 0.179148 0.380551 0.029 Uiso 1 calc . .
C2 C 0.64555(18) 0.10342(18) 0.27121(17) 0.0245(4) Uani 1 d . .
H2 H 0.739831 0.05778 0.22604 0.029 Uiso 1 calc . .
C3 C 0.5256(2) 0.07489(17) 0.22168(16) 0.0257(4) Uani 1 d . .
H3 H 0.557661 0.015215 0.150134 0.031 Uiso 1 calc . .
C4 C 0.3690(2) 0.11345(18) 0.25251(18) 0.0272(4) Uani 1 d . .
H4 H 0.320496 0.073553 0.196935 0.033 Uiso 1 calc . .
C5 C 0.26724(18) 0.19708(18) 0.34613(18) 0.0268(4) Uani 1 d . .
H5 H 0.166346 0.199247 0.340143 0.032 Uiso 1 calc . .
C6 C 0.28074(18) 0.27801(18) 0.44630(17) 0.0262(4) Uani 1 d . .
H6 H 0.186709 0.32232 0.492488 0.031 Uiso 1 calc . .
C7 C 0.4006(2) 0.30902(17) 0.49446(16) 0.0249(4) Uani 1 d . .
H7 H 0.367969 0.371173 0.564123 0.03 Uiso 1 calc . .
C8 C 0.55721(19) 0.27018(17) 0.46432(17) 0.0237(4) Uani 1 d . .
H8 H 0.605435 0.311768 0.51863 0.028 Uiso 1 calc . .
C9 C 0.12032(19) 0.70488(19) 0.33605(17) 0.0257(4) Uani 1 d . .
H9A H 0.176396 0.651489 0.420021 0.031 Uiso 1 calc . .
H9B H 0.035499 0.66479 0.334639 0.031 Uiso 1 calc . .
C10 C 0.0622(2) 0.87569(19) 0.33459(17) 0.0279(4) Uani 1 d . .
H10A H 0.128068 0.908353 0.384762 0.033 Uiso 1 calc . .
H10B H -0.042133 0.907652 0.375931 0.033 Uiso 1 calc . .
C11 C 0.06768(18) 0.93968(19) 0.18100(17) 0.0252(4) Uani 1 d . .
H11A H -0.021565 0.939852 0.136554 0.03 Uiso 1 calc . .
H11B H 0.074303 1.044711 0.164218 0.03 Uiso 1 calc . .
C12 C 0.2106(2) 0.82827(18) 0.1303(2) 0.0302(4) Uani 1 d . .
H12A H 0.206348 0.824906 0.031394 0.036 Uiso 1 calc . .
H12B H 0.299624 0.857993 0.141791 0.036 Uiso 1 calc . .
C13 C 0.19090(18) 0.56530(18) -0.10411(17) 0.0230(3) Uani 1 d . .
H13A H 0.192557 0.668346 -0.15019 0.028 Uiso 1 calc . .
H13B H 0.127274 0.574755 -0.017184 0.028 Uiso 1 calc . .
C14 C 0.13087(18) 0.49195(18) -0.19783(18) 0.0252(4) Uani 1 d . .
H14A H 0.160422 0.522164 -0.296016 0.03 Uiso 1 calc . .
H14B H 0.019563 0.518991 -0.186568 0.03 Uiso 1 calc . .
C15 C 0.20695(18) 0.32224(18) -0.14711(18) 0.0262(4) Uani 1 d . .
H15A H 0.153007 0.284033 -0.0631 0.031 Uiso 1 calc . .
H15B H 0.213058 0.260908 -0.219498 0.031 Uiso 1 calc . .
C16 C 0.36214(18) 0.31921(18) -0.11605(16) 0.0219(3) Uani 1 d . .
H16A H 0.403798 0.234331 -0.039967 0.026 Uiso 1 calc . .
H16B H 0.432101 0.305431 -0.198825 0.026 Uiso 1 calc . .
O1 O 0.21867(14) 0.68245(13) 0.21378(13) 0.0331(3) Uani 1 d . .
O2 O 0.34233(12) 0.46502(12) -0.07624(11) 0.0225(2) Uani 1 d . .
CA1 Ca 0.5 0 0.5 0.01748(11) Uani 1 d . .
K1 K 0.42667(4) 0.41730(3) 0.19186(3) 0.01744(9) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.405(2) . ?
C1 C2 1.410(2) . ?
C1 CA1 2.6873(16) . ?
C1 K1 2.9927(16) . ?
C1 H1 0.95 . ?
C2 C3 1.400(2) . ?
C2 CA1 2.6872(16) . ?
C2 K1 3.0023(16) . ?
C2 H2 0.95 . ?
C3 C4 1.407(2) . ?
C3 CA1 2.7041(16) . ?
C3 K1 3.0057(16) . ?
C3 H3 0.95 . ?
C4 C5 1.406(3) . ?
C4 CA1 2.7263(16) . ?
C4 K1 3.0138(16) . ?
C4 H4 0.95 . ?
C5 C6 1.402(3) . ?
C5 CA1 2.7409(16) . ?
C5 K1 3.0203(16) . ?
C5 H5 0.95 . ?
C6 C7 1.406(2) . ?
C6 CA1 2.7415(16) . ?
C6 K1 3.0003(16) . ?
C6 H6 0.95 . ?
C7 C8 1.405(2) . ?
C7 CA1 2.7351(16) . ?
C7 K1 2.9715(16) . ?
C7 H7 0.95 . ?
C8 CA1 2.7147(16) . ?
C8 K1 2.9730(16) . ?
C8 H8 0.95 . ?
C9 O1 1.440(2) . ?
C9 C10 1.514(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.520(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.509(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O1 1.437(2) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O2 1.4469(19) . ?
C13 C14 1.511(2) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.524(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.515(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 O2 1.4485(18) . ?
C16 K1 3.5195(16) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
O1 K1 2.6440(12) . ?
O2 K1 2.7624(12) . ?
O2 K1 2.7840(11) 2_665 ?
CA1 C2 2.6872(16) 2_656 ?
CA1 C1 2.6873(16) 2_656 ?
CA1 C3 2.7041(16) 2_656 ?
CA1 C8 2.7146(16) 2_656 ?
CA1 C4 2.7263(16) 2_656 ?
CA1 C7 2.7351(16) 2_656 ?
K1 O2 2.7840(12) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C1 C2 134.83(15) . . ?
C8 C1 CA1 76.01(9) . . ?
C2 C1 CA1 74.79(9) . . ?
C8 C1 K1 75.60(9) . . ?
C2 C1 K1 76.78(9) . . ?
CA1 C1 K1 100.53(5) . . ?
C8 C1 H1 112.6 . . ?
C2 C1 H1 112.6 . . ?
CA1 C1 H1 131 . . ?
K1 C1 H1 128.4 . . ?
C3 C2 C1 134.88(15) . . ?
C3 C2 CA1 75.62(9) . . ?
C1 C2 CA1 74.80(9) . . ?
C3 C2 K1 76.66(9) . . ?
C1 C2 K1 76.02(9) . . ?
CA1 C2 K1 100.29(5) . . ?
C3 C2 H2 112.6 . . ?
C1 C2 H2 112.6 . . ?
CA1 C2 H2 131.7 . . ?
K1 C2 H2 128 . . ?
C2 C3 C4 135.29(15) . . ?
C2 C3 CA1 74.28(9) . . ?
C4 C3 CA1 75.86(9) . . ?
C2 C3 K1 76.39(9) . . ?
C4 C3 K1 76.81(9) . . ?
CA1 C3 K1 99.81(5) . . ?
C2 C3 H3 112.4 . . ?
C4 C3 H3 112.4 . . ?
CA1 C3 H3 132.6 . . ?
K1 C3 H3 127.5 . . ?
C5 C4 C3 135.14(15) . . ?
C5 C4 CA1 75.67(9) . . ?
C3 C4 CA1 74.12(9) . . ?
C5 C4 K1 76.78(9) . . ?
C3 C4 K1 76.17(9) . . ?
CA1 C4 K1 99.11(5) . . ?
C5 C4 H4 112.4 . . ?
C3 C4 H4 112.4 . . ?
CA1 C4 H4 133.1 . . ?
K1 C4 H4 127.8 . . ?
C6 C5 C4 134.59(15) . . ?
C6 C5 CA1 75.21(9) . . ?
C4 C5 CA1 74.52(9) . . ?
C6 C5 K1 75.74(9) . . ?
C4 C5 K1 76.26(9) . . ?
CA1 C5 K1 98.62(5) . . ?
C6 C5 H5 112.7 . . ?
C4 C5 H5 112.7 . . ?
CA1 C5 H5 132.6 . . ?
K1 C5 H5 128.8 . . ?
C5 C6 C7 135.06(15) . . ?
C5 C6 CA1 75.15(9) . . ?
C7 C6 CA1 74.87(9) . . ?
C5 C6 K1 77.33(9) . . ?
C7 C6 K1 75.25(9) . . ?
CA1 C6 K1 99.09(5) . . ?
C5 C6 H6 112.5 . . ?
C7 C6 H6 112.5 . . ?
CA1 C6 H6 132.6 . . ?
K1 C6 H6 128.3 . . ?
C8 C7 C6 135.36(15) . . ?
C8 C7 CA1 74.25(9) . . ?
C6 C7 CA1 75.38(9) . . ?
C8 C7 K1 76.39(9) . . ?
C6 C7 K1 77.53(9) . . ?
CA1 C7 K1 99.94(5) . . ?
C8 C7 H7 112.3 . . ?
C6 C7 H7 112.3 . . ?
CA1 C7 H7 133.6 . . ?
K1 C7 H7 126.5 . . ?
C1 C8 C7 134.84(15) . . ?
C1 C8 CA1 73.85(9) . . ?
C7 C8 CA1 75.87(9) . . ?
C1 C8 K1 77.16(9) . . ?
C7 C8 K1 76.27(9) . . ?
CA1 C8 K1 100.38(5) . . ?
C1 C8 H8 112.6 . . ?
C7 C8 H8 112.6 . . ?
CA1 C8 H8 132.9 . . ?
K1 C8 H8 126.8 . . ?
O1 C9 C10 106.21(13) . . ?
O1 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O1 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C9 C10 C11 102.29(13) . . ?
C9 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C12 C11 C10 101.70(13) . . ?
C12 C11 H11A 111.4 . . ?
C10 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
C10 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
O1 C12 C11 105.55(13) . . ?
O1 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O1 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
O2 C13 C14 105.66(12) . . ?
O2 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O2 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 C15 102.10(13) . . ?
C13 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C16 C15 C14 101.96(13) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
O2 C16 C15 106.18(12) . . ?
O2 C16 K1 47.76(6) . . ?
C15 C16 K1 121.71(10) . . ?
O2 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
K1 C16 H16A 62.8 . . ?
O2 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
K1 C16 H16B 126.9 . . ?
H16A C16 H16B 108.7 . . ?
C12 O1 C9 109.45(12) . . ?
C12 O1 K1 126.87(10) . . ?
C9 O1 K1 121.86(9) . . ?
C13 O2 C16 109.20(11) . . ?
C13 O2 K1 116.21(9) . . ?
C16 O2 K1 109.40(8) . . ?
C13 O2 K1 115.43(9) . 2_665 ?
C16 O2 K1 111.45(9) . 2_665 ?
K1 O2 K1 94.43(3) . 2_665 ?
C2 CA1 C2 180 2_656 . ?
C2 CA1 C1 149.59(5) 2_656 . ?
C2 CA1 C1 30.41(5) . . ?
C2 CA1 C1 30.41(5) 2_656 2_656 ?
C2 CA1 C1 149.59(5) . 2_656 ?
C1 CA1 C1 180 . 2_656 ?
C2 CA1 C3 30.11(5) 2_656 2_656 ?
C2 CA1 C3 149.90(5) . 2_656 ?
C1 CA1 C3 122.46(5) . 2_656 ?
C1 CA1 C3 57.54(5) 2_656 2_656 ?
C2 CA1 C3 149.90(5) 2_656 . ?
C2 CA1 C3 30.10(5) . . ?
C1 CA1 C3 57.54(5) . . ?
C1 CA1 C3 122.46(5) 2_656 . ?
C3 CA1 C3 180 2_656 . ?
C2 CA1 C8 57.51(5) 2_656 2_656 ?
C2 CA1 C8 122.49(5) . 2_656 ?
C1 CA1 C8 149.85(5) . 2_656 ?
C1 CA1 C8 30.14(5) 2_656 2_656 ?
C3 CA1 C8 77.41(5) 2_656 2_656 ?
C3 CA1 C8 102.59(5) . 2_656 ?
C2 CA1 C8 122.49(5) 2_656 . ?
C2 CA1 C8 57.51(5) . . ?
C1 CA1 C8 30.14(5) . . ?
C1 CA1 C8 149.86(5) 2_656 . ?
C3 CA1 C8 102.59(5) 2_656 . ?
C3 CA1 C8 77.41(5) . . ?
C8 CA1 C8 180 2_656 . ?
C2 CA1 C4 122.70(5) 2_656 . ?
C2 CA1 C4 57.30(5) . . ?
C1 CA1 C4 77.66(5) . . ?
C1 CA1 C4 102.34(5) 2_656 . ?
C3 CA1 C4 149.98(5) 2_656 . ?
C3 CA1 C4 30.02(5) . . ?
C8 CA1 C4 95.14(5) 2_656 . ?
C8 CA1 C4 84.86(5) . . ?
C2 CA1 C4 57.30(5) 2_656 2_656 ?
C2 CA1 C4 122.70(5) . 2_656 ?
C1 CA1 C4 102.34(5) . 2_656 ?
C1 CA1 C4 77.66(5) 2_656 2_656 ?
C3 CA1 C4 30.02(5) 2_656 2_656 ?
C3 CA1 C4 149.98(5) . 2_656 ?
C8 CA1 C4 84.86(5) 2_656 2_656 ?
C8 CA1 C4 95.14(5) . 2_656 ?
C4 CA1 C4 180 . 2_656 ?
C2 CA1 C7 102.62(5) 2_656 . ?
C2 CA1 C7 77.38(5) . . ?
C1 CA1 C7 57.17(5) . . ?
C1 CA1 C7 122.83(5) 2_656 . ?
C3 CA1 C7 95.35(5) 2_656 . ?
C3 CA1 C7 84.65(5) . . ?
C8 CA1 C7 150.12(5) 2_656 . ?
C8 CA1 C7 29.88(5) . . ?
C4 CA1 C7 76.59(5) . . ?
C4 CA1 C7 103.41(5) 2_656 . ?
C2 CA1 C7 77.38(5) 2_656 2_656 ?
C2 CA1 C7 102.62(5) . 2_656 ?
C1 CA1 C7 122.83(5) . 2_656 ?
C1 CA1 C7 57.17(5) 2_656 2_656 ?
C3 CA1 C7 84.65(5) 2_656 2_656 ?
C3 CA1 C7 95.35(5) . 2_656 ?
C8 CA1 C7 29.88(5) 2_656 2_656 ?
C8 CA1 C7 150.12(5) . 2_656 ?
C4 CA1 C7 103.41(5) . 2_656 ?
C4 CA1 C7 76.59(5) 2_656 2_656 ?
C7 CA1 C7 180 . 2_656 ?
O1 K1 O2 86.53(4) . . ?
O1 K1 O2 96.75(4) . 2_665 ?
O2 K1 O2 85.57(3) . 2_665 ?
O1 K1 C7 91.50(4) . . ?
O2 K1 C7 153.67(4) . . ?
O2 K1 C7 120.71(4) 2_665 . ?
O1 K1 C8 109.87(4) . . ?
O2 K1 C8 162.73(4) . . ?
O2 K1 C8 97.44(4) 2_665 . ?
C7 K1 C8 27.34(5) . . ?
O1 K1 C1 136.12(5) . . ?
O2 K1 C1 137.26(4) . . ?
O2 K1 C1 86.24(4) 2_665 . ?
C7 K1 C1 51.57(5) . . ?
C8 K1 C1 27.24(5) . . ?
O1 K1 C6 88.12(4) . . ?
O2 K1 C6 126.46(4) . . ?
O2 K1 C6 147.91(4) 2_665 . ?
C7 K1 C6 27.22(5) . . ?
C8 K1 C6 51.61(5) . . ?
C1 K1 C6 69.03(4) . . ?
O1 K1 C2 160.56(4) . . ?
O2 K1 C2 111.50(4) . . ?
O2 K1 C2 92.01(4) 2_665 . ?
C7 K1 C2 69.14(4) . . ?
C8 K1 C2 51.56(5) . . ?
C1 K1 C2 27.20(5) . . ?
C6 K1 C2 75.45(4) . . ?
O1 K1 C3 151.46(5) . . ?
O2 K1 C3 94.00(4) . . ?
O2 K1 C3 111.75(4) 2_665 . ?
C7 K1 C3 75.57(4) . . ?
C8 K1 C3 69.04(4) . . ?
C1 K1 C3 51.26(5) . . ?
C6 K1 C3 68.68(5) . . ?
C2 K1 C3 26.95(5) . . ?
O1 K1 C4 124.53(5) . . ?
O2 K1 C4 90.77(4) . . ?
O2 K1 C4 138.29(4) 2_665 . ?
C7 K1 C4 68.87(5) . . ?
C8 K1 C4 75.64(4) . . ?
C1 K1 C4 68.82(4) . . ?
C6 K1 C4 51.04(5) . . ?
C2 K1 C4 51.12(5) . . ?
C3 K1 C4 27.03(5) . . ?
O1 K1 C5 100.97(4) . . ?
O2 K1 C5 103.32(4) . . ?
O2 K1 C5 160.57(4) 2_665 . ?
C7 K1 C5 51.32(5) . . ?
C8 K1 C5 69.08(5) . . ?
C1 K1 C5 75.48(4) . . ?
C6 K1 C5 26.94(5) . . ?
C2 K1 C5 68.70(5) . . ?
C3 K1 C5 51.12(5) . . ?
C4 K1 C5 26.95(5) . . ?
O1 K1 C16 105.90(4) . . ?
O2 K1 C16 22.84(3) . . ?
O2 K1 C16 95.16(4) 2_665 . ?
C7 K1 C16 138.17(4) . . ?
C8 K1 C16 140.18(4) . . ?
C1 K1 C16 117.45(4) . . ?
C6 K1 C16 114.03(5) . . ?
C2 K1 C16 90.48(4) . . ?
C3 K1 C16 71.19(4) . . ?
C4 K1 C16 69.95(4) . . ?
C5 K1 C16 87.65(5) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Farid080617
_database_code_depnum_ccdc_archive 'CCDC 1839573'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2017-09-19T16:06:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H76 N2 O4 Si4 Sr2'
_chemical_formula_sum            'C36 H76 N2 O4 Si4 Sr2'
_chemical_formula_weight         888.58
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.2248(15)
_cell_length_b                   16.5088(16)
_cell_length_c                   18.6250(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4681.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.98
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_number            92428
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             4137
_reflns_number_gt                3098
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+9.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4137
_refine_ls_number_parameters     222
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0810(2) 0.91898(19) 0.48403(18) 0.0316(8) Uani 1 1 d . . . . .
H1 H -0.122826 0.877307 0.475923 0.038 Uiso 1 1 calc R U . . .
C2 C -0.0939(2) 0.95918(19) 0.54966(18) 0.0323(8) Uani 1 1 d . . . . .
H2 H -0.142514 0.938213 0.575629 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2536(4) 1.0860(3) 0.7021(3) 0.096(2) Uani 1 1 d . . . . .
H3A H 0.313709 1.093058 0.684288 0.144 Uiso 1 1 calc R U . . .
H3B H 0.249627 1.106664 0.751322 0.144 Uiso 1 1 calc R U . . .
H3C H 0.212803 1.115889 0.671259 0.144 Uiso 1 1 calc R U . . .
C4 C 0.3764(3) 0.8112(3) 0.6046(3) 0.0654(13) Uani 1 1 d . . . . .
H4A H 0.39729 0.814737 0.654246 0.098 Uiso 1 1 calc R U . . .
H4B H 0.425951 0.79871 0.572807 0.098 Uiso 1 1 calc R U . . .
H4C H 0.332199 0.768297 0.600791 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3096(3) 0.9050(3) 0.4777(2) 0.0497(10) Uani 1 1 d . . . . .
H5A H 0.277022 0.855521 0.465962 0.075 Uiso 1 1 calc R U . . .
H5B H 0.366903 0.903831 0.453669 0.075 Uiso 1 1 calc R U . . .
H5C H 0.276376 0.95232 0.461386 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4171(3) 0.9870(3) 0.5904(2) 0.0540(11) Uani 1 1 d . . . . .
H6A H 0.396039 1.041043 0.577007 0.081 Uiso 1 1 calc R U . . .
H6B H 0.467246 0.972314 0.560167 0.081 Uiso 1 1 calc R U . . .
H6C H 0.435155 0.987216 0.640915 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1097(3) 0.9724(2) 0.7383(2) 0.0454(10) Uani 1 1 d . . . . .
H7A H 0.071264 1.006298 0.708595 0.068 Uiso 1 1 calc R U . . .
H7B H 0.109982 0.993023 0.787606 0.068 Uiso 1 1 calc R U . . .
H7C H 0.088023 0.916525 0.737978 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2962(3) 0.9246(4) 0.7697(2) 0.095(2) Uani 1 1 d . . . . .
H8A H 0.283974 0.866374 0.770322 0.143 Uiso 1 1 calc R U . . .
H8B H 0.284187 0.947637 0.817168 0.143 Uiso 1 1 calc R U . . .
H8C H 0.358043 0.933572 0.757313 0.143 Uiso 1 1 calc R U . . .
C9 C -0.0199(2) 0.92645(19) 0.42741(17) 0.0325(8) Uani 1 1 d . . . . .
H9 H -0.029932 0.888518 0.389939 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0520(2) 1.0231(2) 0.58618(18) 0.0334(8) Uani 1 1 d . . . . .
H10 H -0.079183 1.034722 0.630912 0.04 Uiso 1 1 calc R U . . .
C11 C -0.0522(3) 0.7644(2) 0.6285(2) 0.0524(11) Uani 1 1 d . . . . .
H11A H -0.053191 0.738526 0.580579 0.063 Uiso 1 1 calc R U . A 1
H11B H -0.09524 0.80934 0.627496 0.063 Uiso 1 1 calc R U . A 1
C12A C -0.0822(7) 0.7055(6) 0.6804(6) 0.0505(15) Uani 0.5 1 d . . P B 1
H12A H -0.110835 0.658443 0.657261 0.061 Uiso 0.5 1 calc R U P B 1
H12B H -0.122364 0.729646 0.716308 0.061 Uiso 0.5 1 calc R U P B 1
C13A C 0.0048(8) 0.6839(6) 0.7123(6) 0.0505(15) Uani 0.5 1 d . . P B 1
H13A H 0.033851 0.640671 0.684056 0.061 Uiso 0.5 1 calc R U P B 1
H13B H -0.001912 0.665329 0.762504 0.061 Uiso 0.5 1 calc R U P B 1
C14A C 0.0562(7) 0.7611(6) 0.7089(5) 0.0505(15) Uani 0.5 1 d . . P B 1
H14A H 0.040123 0.797285 0.749117 0.061 Uiso 0.5 1 calc R U P B 1
H14B H 0.120049 0.749875 0.711238 0.061 Uiso 0.5 1 calc R U P B 1
C12B C -0.0489(7) 0.6965(6) 0.6898(5) 0.0505(15) Uani 0.5 1 d D . P B 2
H12C H -0.102212 0.699798 0.720165 0.061 Uiso 0.5 1 calc R U P B 2
H12D H -0.046544 0.641953 0.667863 0.061 Uiso 0.5 1 calc R U P B 2
C13B C 0.0305(6) 0.7106(8) 0.7341(5) 0.065(3) Uani 0.5 1 d D . P B 2
H13C H 0.055302 0.658621 0.751094 0.078 Uiso 0.5 1 calc R U P B 2
H13D H 0.01635 0.744707 0.77625 0.078 Uiso 0.5 1 calc R U P B 2
C14B C 0.0935(6) 0.7527(6) 0.6861(5) 0.0505(15) Uani 0.5 1 d D . P B 2
H14C H 0.132663 0.789367 0.713367 0.061 Uiso 0.5 1 calc R U P B 2
H14D H 0.129429 0.713725 0.658399 0.061 Uiso 0.5 1 calc R U P B 2
SI1 Si 0.22434(8) 0.97513(7) 0.70108(6) 0.0469(3) Uani 1 1 d . . . . .
SI2 Si 0.32619(7) 0.91104(6) 0.57731(6) 0.0393(2) Uani 1 1 d . . . . .
SR1 Sr 0.08991(2) 0.91274(2) 0.55558(2) 0.02954(10) Uani 1 1 d . . . . .
O1 O 0.12259(19) 0.78138(15) 0.48663(17) 0.0535(8) Uani 1 1 d . . . . .
O2 O 0.03278(18) 0.79852(15) 0.63896(14) 0.0476(7) Uani 1 1 d . . . . .
N1 N 0.23125(19) 0.93185(17) 0.61975(15) 0.0354(7) Uani 1 1 d . . . . .
C15A C 0.1147(6) 0.7576(4) 0.4189(5) 0.0557(9) Uani 0.59 1 d D . P C 1
H15A H 0.15407 0.789893 0.387665 0.067 Uiso 0.59 1 calc R U P C 1
H15B H 0.053536 0.765284 0.402227 0.067 Uiso 0.59 1 calc R U P C 1
C16A C 0.1393(5) 0.6696(4) 0.4155(4) 0.0557(9) Uani 0.59 1 d D . P C 1
H16A H 0.168382 0.655943 0.369504 0.067 Uiso 0.59 1 calc R U P C 1
H16B H 0.087576 0.63415 0.422344 0.067 Uiso 0.59 1 calc R U P C 1
C17A C 0.2023(5) 0.6638(4) 0.4779(4) 0.0557(9) Uani 0.59 1 d D . P C 1
H17A H 0.207687 0.607197 0.494781 0.067 Uiso 0.59 1 calc R U P C 1
H17B H 0.261167 0.684109 0.464351 0.067 Uiso 0.59 1 calc R U P C 1
C18A C 0.1623(6) 0.7157(5) 0.5340(5) 0.0557(9) Uani 0.59 1 d . . P C 1
H18A H 0.206948 0.737853 0.567232 0.067 Uiso 0.59 1 calc R U P C 1
H18B H 0.116784 0.686398 0.561662 0.067 Uiso 0.59 1 calc R U P C 1
C15B C 0.1324(9) 0.7805(7) 0.3984(7) 0.0557(9) Uani 0.41 1 d . . P C 2
H15C H 0.07435 0.774777 0.375043 0.067 Uiso 0.41 1 calc R U P C 2
H15D H 0.160671 0.830849 0.38104 0.067 Uiso 0.41 1 calc R U P C 2
C17B C 0.1639(8) 0.6475(7) 0.4418(7) 0.0557(9) Uani 0.41 1 d . . P C 2
H17C H 0.11382 0.613473 0.4264 0.067 Uiso 0.41 1 calc R U P C 2
H17D H 0.21368 0.611868 0.455165 0.067 Uiso 0.41 1 calc R U P C 2
C18B C 0.1388(8) 0.7009(7) 0.5026(7) 0.0557(9) Uani 0.41 1 d . . P C 2
H18C H 0.085363 0.678097 0.525189 0.067 Uiso 0.41 1 calc R U P C 2
H18D H 0.186289 0.698802 0.53883 0.067 Uiso 0.41 1 calc R U P C 2
C16B C 0.1904(7) 0.7067(6) 0.3831(6) 0.0557(9) Uani 0.41 1 d . . P C 2
H16C H 0.178256 0.684096 0.334851 0.067 Uiso 0.41 1 calc R U P C 2
H16D H 0.253488 0.720715 0.386472 0.067 Uiso 0.41 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(5) . ?
C1 C9 1.411(5) . ?
C1 SR1 2.878(3) 5_576 ?
C1 SR1 2.925(3) . ?
C2 C10 1.407(5) . ?
C2 SR1 2.884(3) 5_576 ?
C2 SR1 2.903(3) . ?
C3 SI1 1.884(5) . ?
C4 SI2 1.887(4) . ?
C5 SI2 1.875(4) . ?
C6 SI2 1.883(4) . ?
C7 SI1 1.878(4) . ?
C8 SI1 1.877(5) . ?
C9 C10 1.399(5) 5_576 ?
C9 SR1 2.878(3) 5_576 ?
C9 SR1 2.923(3) . ?
C10 C9 1.399(5) 5_576 ?
C10 SR1 2.883(3) . ?
C10 SR1 2.903(3) 5_576 ?
C11 O2 1.424(5) . ?
C11 C12A 1.445(10) . ?
C11 C12B 1.601(10) . ?
C12A C13A 1.494(14) . ?
C13A C14A 1.497(12) . ?
C14A O2 1.485(9) . ?
C12B C13B 1.482(8) . ?
C13B C14B 1.483(8) . ?
C14B O2 1.482(10) . ?
SI1 N1 1.678(3) . ?
SI1 SR1 3.5488(11) . ?
SI2 N1 1.683(3) . ?
SI2 SR1 3.6202(11) . ?
SR1 N1 2.482(3) . ?
SR1 O1 2.569(3) . ?
SR1 O2 2.593(2) . ?
SR1 C1 2.878(3) 5_576 ?
SR1 C9 2.878(3) 5_576 ?
SR1 C2 2.884(3) 5_576 ?
SR1 C10 2.903(3) 5_576 ?
O1 C15A 1.327(10) . ?
O1 C18B 1.384(11) . ?
O1 C18A 1.522(8) . ?
O1 C15B 1.650(14) . ?
C15A C16A 1.502(7) . ?
C16A C17A 1.510(7) . ?
C17A C18A 1.481(10) . ?
C15B C16B 1.531(15) . ?
C17B C18B 1.485(15) . ?
C17B C16B 1.522(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 134.5(3) . . ?
C2 C1 SR1 76.13(18) . 5_576 ?
C9 C1 SR1 75.83(18) . 5_576 ?
C2 C1 SR1 75.2(2) . . ?
C9 C1 SR1 75.98(19) . . ?
SR1 C1 SR1 101.13(10) 5_576 . ?
C1 C2 C10 135.3(3) . . ?
C1 C2 SR1 75.65(18) . 5_576 ?
C10 C2 SR1 76.68(18) . 5_576 ?
C1 C2 SR1 76.9(2) . . ?
C10 C2 SR1 75.1(2) . . ?
SR1 C2 SR1 101.50(10) 5_576 . ?
C10 C9 C1 134.6(3) 5_576 . ?
C10 C9 SR1 76.12(19) 5_576 5_576 ?
C1 C9 SR1 75.79(19) . 5_576 ?
C10 C9 SR1 75.30(19) 5_576 . ?
C1 C9 SR1 76.09(19) . . ?
SR1 C9 SR1 101.15(10) 5_576 . ?
C9 C10 C2 135.5(3) 5_576 . ?
C9 C10 SR1 75.8(2) 5_576 . ?
C2 C10 SR1 76.7(2) . . ?
C9 C10 SR1 76.91(19) 5_576 5_576 ?
C2 C10 SR1 75.17(19) . 5_576 ?
SR1 C10 SR1 101.53(10) . 5_576 ?
O2 C11 C12A 117.5(5) . . ?
O2 C11 C12B 98.7(4) . . ?
C11 C12A C13A 98.4(7) . . ?
C12A C13A C14A 104.1(8) . . ?
O2 C14A C13A 105.4(7) . . ?
C13B C12B C11 108.2(7) . . ?
C12B C13B C14B 105.5(7) . . ?
O2 C14B C13B 101.1(7) . . ?
N1 SI1 C8 112.9(2) . . ?
N1 SI1 C7 112.39(16) . . ?
C8 SI1 C7 106.3(2) . . ?
N1 SI1 C3 114.1(2) . . ?
C8 SI1 C3 106.6(3) . . ?
C7 SI1 C3 103.9(2) . . ?
N1 SI1 SR1 39.04(10) . . ?
C8 SI1 SR1 136.6(2) . . ?
C7 SI1 SR1 74.85(11) . . ?
C3 SI1 SR1 115.2(2) . . ?
N1 SI2 C5 111.12(16) . . ?
N1 SI2 C6 115.73(17) . . ?
C5 SI2 C6 105.23(19) . . ?
N1 SI2 C4 113.59(19) . . ?
C5 SI2 C4 105.9(2) . . ?
C6 SI2 C4 104.4(2) . . ?
N1 SI2 SR1 36.63(10) . . ?
C5 SI2 SR1 75.90(13) . . ?
C6 SI2 SR1 137.67(14) . . ?
C4 SI2 SR1 116.09(15) . . ?
N1 SR1 O1 100.38(9) . . ?
N1 SR1 O2 95.44(9) . . ?
O1 SR1 O2 75.55(9) . . ?
N1 SR1 C1 92.40(9) . 5_576 ?
O1 SR1 C1 134.11(10) . 5_576 ?
O2 SR1 C1 147.11(9) . 5_576 ?
N1 SR1 C9 98.67(9) . 5_576 ?
O1 SR1 C9 154.87(9) . 5_576 ?
O2 SR1 C9 118.72(9) . 5_576 ?
C1 SR1 C9 28.38(10) 5_576 5_576 ?
N1 SR1 C10 118.32(10) . . ?
O1 SR1 C10 141.01(10) . . ?
O2 SR1 C10 95.14(9) . . ?
C1 SR1 C10 53.51(10) 5_576 . ?
C9 SR1 C10 28.11(10) 5_576 . ?
N1 SR1 C2 102.48(9) . 5_576 ?
O1 SR1 C2 105.97(10) . 5_576 ?
O2 SR1 C2 161.31(9) . 5_576 ?
C1 SR1 C2 28.22(9) 5_576 5_576 ?
C9 SR1 C2 53.57(9) 5_576 5_576 ?
C10 SR1 C2 71.75(9) . 5_576 ?
N1 SR1 C10 124.33(10) . 5_576 ?
O1 SR1 C10 83.81(9) . 5_576 ?
O2 SR1 C10 138.04(9) . 5_576 ?
C1 SR1 C10 53.48(9) 5_576 5_576 ?
C9 SR1 C10 71.92(9) 5_576 5_576 ?
C10 SR1 C10 78.47(10) . 5_576 ?
C2 SR1 C10 28.15(9) 5_576 5_576 ?
N1 SR1 C2 145.12(10) . . ?
O1 SR1 C2 112.99(9) . . ?
O2 SR1 C2 83.77(9) . . ?
C1 SR1 C2 71.92(9) 5_576 . ?
C9 SR1 C2 53.40(9) 5_576 . ?
C10 SR1 C2 28.15(10) . . ?
C2 SR1 C2 78.50(10) 5_576 . ?
C10 SR1 C2 71.19(9) 5_576 . ?
N1 SR1 C9 151.57(10) . . ?
O1 SR1 C9 76.58(9) . . ?
O2 SR1 C9 110.71(9) . . ?
C1 SR1 C9 71.87(9) 5_576 . ?
C9 SR1 C9 78.85(10) 5_576 . ?
C10 SR1 C9 71.57(9) . . ?
C2 SR1 C9 53.14(9) 5_576 . ?
C10 SR1 C9 27.79(9) 5_576 . ?
C2 SR1 C9 52.94(10) . . ?
N1 SR1 C1 170.48(9) . . ?
O1 SR1 C1 88.52(9) . . ?
O2 SR1 C1 90.01(9) . . ?
C1 SR1 C1 78.88(10) 5_576 . ?
C9 SR1 C1 71.84(9) 5_576 . ?
C10 SR1 C1 53.21(10) . . ?
C2 SR1 C1 71.52(9) 5_576 . ?
C10 SR1 C1 52.84(10) 5_576 . ?
C2 SR1 C1 27.89(9) . . ?
C9 SR1 C1 27.93(10) . . ?
N1 SR1 SI1 25.21(7) . . ?
O1 SR1 SI1 121.00(7) . . ?
O2 SR1 SI1 86.97(6) . . ?
C1 SR1 SI1 86.72(7) 5_576 . ?
C9 SR1 SI1 82.05(7) 5_576 . ?
C10 SR1 SI1 95.62(7) . . ?
C2 SR1 SI1 107.11(7) 5_576 . ?
C10 SR1 SI1 134.68(7) 5_576 . ?
C2 SR1 SI1 120.54(7) . . ?
C9 SR1 SI1 158.59(7) . . ?
C1 SR1 SI1 148.29(7) . . ?
C15A O1 C18A 112.1(4) . . ?
C18B O1 C15B 100.9(7) . . ?
C15A O1 SR1 135.0(3) . . ?
C18B O1 SR1 137.5(5) . . ?
C18A O1 SR1 112.9(3) . . ?
C15B O1 SR1 121.5(4) . . ?
C11 O2 C14B 116.4(4) . . ?
C11 O2 C14A 100.0(4) . . ?
C11 O2 SR1 120.7(2) . . ?
C14B O2 SR1 121.1(3) . . ?
C14A O2 SR1 138.4(4) . . ?
SI1 N1 SI2 124.38(18) . . ?
SI1 N1 SR1 115.76(15) . . ?
SI2 N1 SR1 119.51(14) . . ?
O1 C15A C16A 107.7(7) . . ?
C15A C16A C17A 100.8(6) . . ?
C18A C17A C16A 104.2(6) . . ?
C17A C18A O1 99.6(6) . . ?
C16B C15B O1 104.2(9) . . ?
C18B C17B C16B 103.6(9) . . ?
O1 C18B C17B 116.9(10) . . ?
C17B C16B C15B 103.0(9) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Farid160517
_database_code_depnum_ccdc_archive 'CCDC 1839568'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2018-03-16T15:46:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C19.50 H43.50 K N2 Si4 Sr'
_chemical_formula_sum            'C19.50 H43.50 K N2 Si4 Sr'
_chemical_formula_weight         545.14
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   10.8699(15)
_cell_length_b                   11.0066(15)
_cell_length_c                   12.9292(18)
_cell_angle_alpha                90.807(5)
_cell_angle_beta                 90.496(5)
_cell_angle_gamma                107.908(4)
_cell_volume                     1471.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.72
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             575

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_number            23013
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4226
_reflns_number_gt                3832
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1854P)²+17.0422P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.2787
_refine_ls_wR_factor_gt          0.2745
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         7.891
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.236

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
SR1 Sr 0.87783(8) 0.38324(7) 0.12298(6) 0.0145(4) Uani 1 1 d . . . . .
K2 K 0.6621(2) 0.1753(2) 0.33529(16) 0.0221(6) Uani 1 1 d . . . . .
SI4 Si 0.7532(2) 0.0245(2) 0.11304(19) 0.0140(6) Uani 1 1 d . . . . .
N5 N 0.8422(7) 0.1535(7) 0.1840(6) 0.0151(16) Uani 1 1 d . . . . .
SI6 Si 0.9641(2) 0.1518(2) 0.2652(2) 0.0170(6) Uani 1 1 d . . . . .
C7 C 1.0469(10) 0.3179(10) 0.3153(8) 0.026(2) Uani 1 1 d . . . . .
H71 H 1.089808 0.37156 0.25829 0.031 Uiso 1 1 d . U . . .
H72 H 1.11091 0.31581 0.368396 0.031 Uiso 1 1 d . U . . .
H73 H 0.982388 0.353354 0.34553 0.031 Uiso 1 1 d . U . . .
C8 C 1.0976(10) 0.0945(10) 0.2113(9) 0.030(2) Uani 1 1 d . . . . .
H83 H 1.065987 0.00268 0.197286 0.036 Uiso 1 1 d . U . . .
H82 H 1.1705 0.11444 0.26014 0.036 Uiso 1 1 d . U . . .
H81 H 1.127645 0.138844 0.14554 0.036 Uiso 1 1 d . U . . .
C9 C 0.9089(11) 0.0561(13) 0.3839(9) 0.044(3) Uani 1 1 d . . . . .
H93 H 0.86939 0.10265 0.43112 0.053 Uiso 1 1 d . U . . .
H92 H 0.984024 0.04093 0.41863 0.053 Uiso 1 1 d . U . . .
H91 H 0.84632 -0.026427 0.36472 0.053 Uiso 1 1 d . U . . .
C10 C 0.5892(10) -0.0559(10) 0.1688(8) 0.027(2) Uani 1 1 d . . . . .
H101 H 0.598966 -0.09216 0.236224 0.032 Uiso 1 1 d . U . . .
H102 H 0.53934 -0.12475 0.121856 0.032 Uiso 1 1 d . U . . .
H103 H 0.54225 0.006704 0.17786 0.032 Uiso 1 1 d . U . . .
C11 C 0.7238(10) 0.0648(10) -0.0234(8) 0.027(2) Uani 1 1 d . . . . .
H113 H 0.691916 0.13791 -0.023696 0.033 Uiso 1 1 d . U . . .
H112 H 0.660266 -0.009212 -0.05698 0.033 Uiso 1 1 d . U . . .
H111 H 0.80551 0.084412 -0.061604 0.033 Uiso 1 1 d . U . . .
C12 C 0.8244(9) -0.1112(8) 0.0999(8) 0.021(2) Uani 1 1 d . . . . .
H121 H 0.906394 -0.08217 0.06301 0.025 Uiso 1 1 d . U . . .
H122 H 0.76402 -0.18237 0.06071 0.025 Uiso 1 1 d . U . . .
H123 H 0.83956 -0.140676 0.168612 0.025 Uiso 1 1 d . U . . .
SI13 Si 0.5739(2) 0.4072(2) 0.2010(2) 0.0163(6) Uani 1 1 d . . . . .
N14 N 0.7206(7) 0.4292(7) 0.2576(6) 0.0173(17) Uani 1 1 d . . . . .
SI15 Si 0.7715(2) 0.5217(2) 0.36518(19) 0.0165(6) Uani 1 1 d . . . . .
C16 C 0.7596(11) 0.4208(11) 0.4834(8) 0.030(2) Uani 1 1 d . . . . .
H163 H 0.67183 0.361946 0.48812 0.036 Uiso 1 1 d . U . . .
H162 H 0.779469 0.476844 0.54513 0.036 Uiso 1 1 d . U . . .
H161 H 0.821526 0.3729 0.478473 0.036 Uiso 1 1 d . U . . .
C17 C 0.9434(10) 0.6264(10) 0.3561(8) 0.028(2) Uani 1 1 d . . . . .
H171 H 0.999544 0.572394 0.34161 0.033 Uiso 1 1 d . U . . .
H172 H 0.97096 0.672404 0.42158 0.033 Uiso 1 1 d . U . . .
H173 H 0.951303 0.68652 0.30003 0.033 Uiso 1 1 d . U . . .
C18 C 0.6784(10) 0.6357(9) 0.3991(8) 0.024(2) Uani 1 1 d . . . . .
H183 H 0.68058 0.6925 0.341386 0.029 Uiso 1 1 d . U . . .
H182 H 0.71706 0.685946 0.46092 0.029 Uiso 1 1 d . U . . .
H181 H 0.58802 0.586744 0.41342 0.029 Uiso 1 1 d . U . . .
C19 C 0.5584(10) 0.2983(9) 0.0844(8) 0.024(2) Uani 1 1 d . . . . .
H191 H 0.623046 0.33881 0.03342 0.029 Uiso 1 1 d . U . . .
H192 H 0.47134 0.28006 0.05353 0.029 Uiso 1 1 d . U . . .
H193 H 0.570827 0.21728 0.10565 0.029 Uiso 1 1 d . U . . .
C20 C 0.4338(10) 0.3262(12) 0.2849(9) 0.038(3) Uani 1 1 d . . . . .
H203 H 0.42476 0.23525 0.287807 0.045 Uiso 1 1 d . U . . .
H202 H 0.355124 0.338 0.255486 0.045 Uiso 1 1 d . U . . .
H201 H 0.449693 0.36442 0.354424 0.045 Uiso 1 1 d . U . . .
C21 C 0.5418(10) 0.5523(10) 0.1516(8) 0.028(2) Uani 1 1 d . . . . .
H211 H 0.53032 0.605124 0.2101 0.033 Uiso 1 1 d . U . . .
H212 H 0.462524 0.52684 0.10883 0.033 Uiso 1 1 d . U . . .
H213 H 0.614429 0.60073 0.109941 0.033 Uiso 1 1 d . U . . .
C22 C 0.8526(9) 0.4853(10) -0.0773(8) 0.023(2) Uani 1 1 d . . . . .
H221 H 0.776091 0.476449 -0.11697 0.027 Uiso 1 1 d . U . . .
C23 C 0.8840(9) 0.5916(9) -0.0106(8) 0.021(2) Uani 1 1 d . . . . .
H231 H 0.826488 0.64035 -0.016603 0.026 Uiso 1 1 d . U . . .
C24 C 0.9842(10) 0.6439(9) 0.0625(8) 0.023(2) Uani 1 1 d . . . . .
H241 H 0.97617 0.718986 0.09444 0.028 Uiso 1 1 d . U . . .
C25 C 0.9083(10) 0.3865(9) -0.0989(7) 0.023(2) Uani 1 1 d . . . . .
H251 H 0.860126 0.328026 -0.149674 0.027 Uiso 1 1 d . U . . .
C26 C 0.699(2) 0.132(3) 0.661(2) 0.050(7) Uani 0.5 1 d . . P . .
H261 H 0.698336 0.219 0.6748 0.06 Uiso 0.5 1 d . U P . .
H262 H 0.78696 0.1356 0.636045 0.06 Uiso 0.5 1 d . U P . .
H263 H 0.68357 0.083282 0.72503 0.06 Uiso 0.5 1 d . U P . .
C27 C 0.5937(13) 0.0635(13) 0.5752(10) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.4946(12) 0.1122(11) 0.5512(10) 0.041(3) Uani 1 1 d . . . . .
H281 H 0.48796 0.188046 0.58588 0.05 Uiso 1 1 d . U . . .
C29 C 0.5987(12) -0.0502(12) 0.5232(11) 0.043(3) Uani 1 1 d . . . . .
H291 H 0.667306 -0.08569 0.539411 0.052 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SR1 N5 2.574(7) . ?
SR1 N14 2.601(8) . ?
SR1 C24 2.867(10) . ?
SR1 C23 2.875(10) . ?
SR1 C22 2.882(9) . ?
SR1 C25 2.887(10) 2_765 ?
SR1 C25 2.890(9) . ?
SR1 C24 2.900(9) 2_765 ?
SR1 C22 2.911(10) 2_765 ?
SR1 C23 2.920(9) 2_765 ?
SR1 C7 3.295(10) . ?
SR1 C19 3.337(10) . ?
K2 N5 2.839(8) . ?
K2 N14 2.867(8) . ?
K2 C16 3.185(11) . ?
K2 C10 3.212(11) . ?
K2 C28 3.310(12) . ?
K2 C29 3.323(12) 2_656 ?
K2 C27 3.357(12) . ?
K2 C9 3.387(13) . ?
K2 C27 3.410(12) 2_656 ?
K2 C29 3.419(11) . ?
K2 C20 3.446(12) . ?
K2 C28 3.454(12) 2_656 ?
SI4 N5 1.702(7) . ?
SI4 C11 1.874(10) . ?
SI4 C10 1.885(10) . ?
SI4 C12 1.888(9) . ?
N5 SI6 1.688(7) . ?
SI6 C9 1.870(12) . ?
SI6 C7 1.875(10) . ?
SI6 C8 1.885(10) . ?
SI13 N14 1.695(7) . ?
SI13 C21 1.856(10) . ?
SI13 C20 1.874(11) . ?
SI13 C19 1.887(10) . ?
N14 SI15 1.697(8) . ?
SI15 C17 1.875(11) . ?
SI15 C16 1.884(10) . ?
SI15 C18 1.888(10) . ?
C22 C23 1.397(15) . ?
C22 C25 1.423(14) . ?
C22 SR1 2.911(10) 2_765 ?
C23 C24 1.412(15) . ?
C23 SR1 2.920(9) 2_765 ?
C24 C25 1.391(15) 2_765 ?
C24 SR1 2.900(9) 2_765 ?
C25 C24 1.391(15) 2_765 ?
C25 SR1 2.887(10) 2_765 ?
C26 C27 1.60(3) . ?
C27 C28 1.378(18) . ?
C27 C29 1.43(2) . ?
C27 K2 3.410(12) 2_656 ?
C28 C29 1.399(19) 2_656 ?
C28 K2 3.454(12) 2_656 ?
C29 C28 1.399(19) 2_656 ?
C29 K2 3.323(12) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 SR1 N14 93.8(2) . . ?
N5 SR1 C24 165.6(3) . . ?
N14 SR1 C24 95.0(3) . . ?
N5 SR1 C23 160.0(3) . . ?
N14 SR1 C23 96.4(2) . . ?
C24 SR1 C23 28.5(3) . . ?
N5 SR1 C22 132.1(3) . . ?
N14 SR1 C22 112.6(3) . . ?
C24 SR1 C22 53.5(3) . . ?
C23 SR1 C22 28.1(3) . . ?
N5 SR1 C25 137.7(3) . 2_765 ?
N14 SR1 C25 108.4(3) . 2_765 ?
C24 SR1 C25 28.0(3) . 2_765 ?
C23 SR1 C25 53.7(3) . 2_765 ?
C22 SR1 C25 72.0(3) . 2_765 ?
N5 SR1 C25 108.3(3) . . ?
N14 SR1 C25 138.2(3) . . ?
C24 SR1 C25 71.9(3) . . ?
C23 SR1 C25 53.6(3) . . ?
C22 SR1 C25 28.5(3) . . ?
C25 SR1 C25 78.7(3) 2_765 . ?
N5 SR1 C24 95.3(3) . 2_765 ?
N14 SR1 C24 165.8(3) . 2_765 ?
C24 SR1 C24 78.5(3) . 2_765 ?
C23 SR1 C24 71.8(3) . 2_765 ?
C22 SR1 C24 53.5(3) . 2_765 ?
C25 SR1 C24 71.5(3) 2_765 2_765 ?
C25 SR1 C24 27.8(3) . 2_765 ?
N5 SR1 C22 112.5(3) . 2_765 ?
N14 SR1 C22 132.2(3) . 2_765 ?
C24 SR1 C22 53.5(3) . 2_765 ?
C23 SR1 C22 72.4(3) . 2_765 ?
C22 SR1 C22 79.1(3) . 2_765 ?
C25 SR1 C22 28.4(3) 2_765 2_765 ?
C25 SR1 C22 71.5(3) . 2_765 ?
C24 SR1 C22 52.9(3) 2_765 2_765 ?
N5 SR1 C23 96.7(3) . 2_765 ?
N14 SR1 C23 159.8(3) . 2_765 ?
C24 SR1 C23 71.7(3) . 2_765 ?
C23 SR1 C23 79.1(3) . 2_765 ?
C22 SR1 C23 72.1(3) . 2_765 ?
C25 SR1 C23 53.2(3) 2_765 2_765 ?
C25 SR1 C23 53.2(3) . 2_765 ?
C24 SR1 C23 28.1(3) 2_765 2_765 ?
C22 SR1 C23 27.7(3) 2_765 2_765 ?
N5 SR1 C7 57.9(2) . . ?
N14 SR1 C7 88.9(2) . . ?
C24 SR1 C7 110.9(3) . . ?
C23 SR1 C7 139.2(3) . . ?
C22 SR1 C7 153.1(3) . . ?
C25 SR1 C7 86.3(3) 2_765 . ?
C25 SR1 C7 133.0(3) . . ?
C24 SR1 C7 105.2(3) 2_765 . ?
C22 SR1 C7 74.3(3) 2_765 . ?
C23 SR1 C7 82.2(3) 2_765 . ?
N5 SR1 C19 86.5(2) . . ?
N14 SR1 C19 57.1(2) . . ?
C24 SR1 C19 107.8(3) . . ?
C23 SR1 C19 84.7(3) . . ?
C22 SR1 C19 76.7(3) . . ?
C25 SR1 C19 135.7(3) 2_765 . ?
C25 SR1 C19 88.5(3) . . ?
C24 SR1 C19 112.6(3) 2_765 . ?
C22 SR1 C19 155.6(3) 2_765 . ?
C23 SR1 C19 140.6(3) 2_765 . ?
C7 SR1 C19 130.1(3) . . ?
N5 K2 N14 82.9(2) . . ?
N5 K2 C16 114.9(3) . . ?
N14 K2 C16 58.1(2) . . ?
N5 K2 C10 59.1(2) . . ?
N14 K2 C10 117.3(2) . . ?
C16 K2 C10 173.6(3) . . ?
N5 K2 C28 157.2(3) . . ?
N14 K2 C28 117.3(3) . . ?
C16 K2 C28 72.4(3) . . ?
C10 K2 C28 114.0(3) . . ?
N5 K2 C29 151.5(3) . 2_656 ?
N14 K2 C29 121.0(3) . 2_656 ?
C16 K2 C29 92.3(3) . 2_656 ?
C10 K2 C29 94.1(3) . 2_656 ?
C28 K2 C29 24.4(3) . 2_656 ?
N5 K2 C27 134.1(3) . . ?
N14 K2 C27 131.0(3) . . ?
C16 K2 C27 75.1(3) . . ?
C10 K2 C27 110.4(3) . . ?
C28 K2 C27 23.8(3) . . ?
C29 K2 C27 42.2(3) 2_656 . ?
N5 K2 C9 56.4(3) . . ?
N14 K2 C9 118.7(3) . . ?
C16 K2 C9 97.1(3) . . ?
C10 K2 C9 81.1(3) . . ?
C28 K2 C9 102.2(3) . . ?
C29 K2 C9 114.3(3) 2_656 . ?
C27 K2 C9 78.4(3) . . ?
N5 K2 C27 127.1(3) . 2_656 ?
N14 K2 C27 140.0(3) . 2_656 ?
C16 K2 C27 115.1(3) . 2_656 ?
C10 K2 C27 71.3(3) . 2_656 ?
C28 K2 C27 43.0(3) . 2_656 ?
C29 K2 C27 24.4(3) 2_656 2_656 ?
C27 K2 C27 49.3(5) . 2_656 ?
C9 K2 C27 101.0(3) . 2_656 ?
N5 K2 C29 115.5(3) . . ?
N14 K2 C29 155.1(3) . . ?
C16 K2 C29 97.6(3) . . ?
C10 K2 C29 87.3(3) . . ?
C28 K2 C29 42.0(3) . . ?
C29 K2 C29 48.4(4) 2_656 . ?
C27 K2 C29 24.3(3) . . ?
C9 K2 C29 66.0(3) . . ?
C27 K2 C29 41.2(3) 2_656 . ?
N5 K2 C20 121.8(3) . . ?
N14 K2 C20 55.8(2) . . ?
C16 K2 C20 78.7(3) . . ?
C10 K2 C20 102.6(3) . . ?
C28 K2 C20 80.3(3) . . ?
C29 K2 C20 70.0(3) 2_656 . ?
C27 K2 C20 104.0(3) . . ?
C9 K2 C20 174.3(3) . . ?
C27 K2 C20 84.4(3) 2_656 . ?
C29 K2 C20 118.2(3) . . ?
N5 K2 C28 112.8(3) . 2_656 ?
N14 K2 C28 162.5(3) . 2_656 ?
C16 K2 C28 117.3(3) . 2_656 ?
C10 K2 C28 68.4(3) . 2_656 ?
C28 K2 C28 49.2(4) . 2_656 ?
C29 K2 C28 41.7(3) 2_656 2_656 ?
C27 K2 C28 42.4(3) . 2_656 ?
C9 K2 C28 77.9(3) . 2_656 ?
C27 K2 C28 23.1(3) 2_656 2_656 ?
C29 K2 C28 23.5(3) . 2_656 ?
C20 K2 C28 107.4(3) . 2_656 ?
N5 SI4 C11 113.0(4) . . ?
N5 SI4 C10 113.4(4) . . ?
C11 SI4 C10 106.3(5) . . ?
N5 SI4 C12 115.9(4) . . ?
C11 SI4 C12 104.5(5) . . ?
C10 SI4 C12 102.7(5) . . ?
N5 SI4 K2 50.7(3) . . ?
C11 SI4 K2 123.4(3) . . ?
C10 SI4 K2 63.0(3) . . ?
C12 SI4 K2 132.0(3) . . ?
N5 SI4 SR1 35.6(2) . . ?
C11 SI4 SR1 78.4(3) . . ?
C10 SI4 SR1 118.1(3) . . ?
C12 SI4 SR1 136.8(3) . . ?
K2 SI4 SR1 64.13(5) . . ?
SI6 N5 SI4 124.0(4) . . ?
SI6 N5 SR1 109.1(3) . . ?
SI4 N5 SR1 121.7(4) . . ?
SI6 N5 K2 97.9(3) . . ?
SI4 N5 K2 101.7(3) . . ?
SR1 N5 K2 92.2(2) . . ?
N5 SI6 C9 113.6(5) . . ?
N5 SI6 C7 109.5(4) . . ?
C9 SI6 C7 104.5(5) . . ?
N5 SI6 C8 117.6(4) . . ?
C9 SI6 C8 105.5(6) . . ?
C7 SI6 C8 105.1(5) . . ?
N5 SI6 K2 53.5(3) . . ?
C9 SI6 K2 71.0(4) . . ?
C7 SI6 K2 91.2(3) . . ?
C8 SI6 K2 163.7(3) . . ?
N5 SI6 SR1 43.9(3) . . ?
C9 SI6 SR1 137.7(4) . . ?
C7 SI6 SR1 67.8(3) . . ?
C8 SI6 SR1 116.7(4) . . ?
K2 SI6 SR1 67.75(6) . . ?
SI6 C7 SR1 80.4(3) . . ?
SI6 C9 K2 77.5(4) . . ?
SI4 C10 K2 85.5(4) . . ?
N14 SI13 C21 116.4(4) . . ?
N14 SI13 C20 114.1(5) . . ?
C21 SI13 C20 106.2(5) . . ?
N14 SI13 C19 108.6(4) . . ?
C21 SI13 C19 105.3(5) . . ?
C20 SI13 C19 105.4(5) . . ?
N14 SI13 K2 55.3(3) . . ?
C21 SI13 K2 168.5(3) . . ?
C20 SI13 K2 73.5(4) . . ?
C19 SI13 K2 85.7(3) . . ?
N14 SI13 SR1 43.7(3) . . ?
C21 SI13 SR1 112.8(3) . . ?
C20 SI13 SR1 140.9(4) . . ?
C19 SI13 SR1 68.0(3) . . ?
K2 SI13 SR1 67.61(6) . . ?
SI13 N14 SI15 123.0(5) . . ?
SI13 N14 SR1 109.5(4) . . ?
SI15 N14 SR1 123.2(4) . . ?
SI13 N14 K2 95.7(3) . . ?
SI15 N14 K2 102.9(3) . . ?
SR1 N14 K2 91.1(2) . . ?
N14 SI15 C17 112.6(4) . . ?
N14 SI15 C16 111.0(4) . . ?
C17 SI15 C16 107.6(5) . . ?
N14 SI15 C18 116.1(4) . . ?
C17 SI15 C18 104.3(5) . . ?
C16 SI15 C18 104.6(5) . . ?
N14 SI15 K2 50.1(3) . . ?
C17 SI15 K2 125.4(3) . . ?
C16 SI15 K2 60.9(3) . . ?
C18 SI15 K2 130.3(3) . . ?
N14 SI15 SR1 34.9(3) . . ?
C17 SI15 SR1 79.2(3) . . ?
C16 SI15 SR1 114.2(4) . . ?
C18 SI15 SR1 138.0(3) . . ?
K2 SI15 SR1 63.23(5) . . ?
SI15 C16 K2 87.9(4) . . ?
SI13 C19 SR1 80.3(3) . . ?
SI13 C20 K2 75.0(4) . . ?
C23 C22 C25 134.6(9) . . ?
C23 C22 SR1 75.7(6) . . ?
C25 C22 SR1 76.0(5) . . ?
C23 C22 SR1 76.5(5) . 2_765 ?
C25 C22 SR1 74.9(6) . 2_765 ?
SR1 C22 SR1 100.9(3) . 2_765 ?
C22 C23 C24 134.3(9) . . ?
C22 C23 SR1 76.2(6) . . ?
C24 C23 SR1 75.5(5) . . ?
C22 C23 SR1 75.8(5) . 2_765 ?
C24 C23 SR1 75.2(5) . 2_765 ?
SR1 C23 SR1 100.9(3) . 2_765 ?
C25 C24 C23 136.1(9) 2_765 . ?
C25 C24 SR1 76.8(6) 2_765 . ?
C23 C24 SR1 76.1(6) . . ?
C25 C24 SR1 75.7(5) 2_765 2_765 ?
C23 C24 SR1 76.7(5) . 2_765 ?
SR1 C24 SR1 101.5(3) . 2_765 ?
C24 C25 C22 135.0(9) 2_765 . ?
C24 C25 SR1 75.2(6) 2_765 2_765 ?
C22 C25 SR1 76.7(6) . 2_765 ?
C24 C25 SR1 76.5(6) 2_765 . ?
C22 C25 SR1 75.4(5) . . ?
SR1 C25 SR1 101.3(3) 2_765 . ?
C28 C27 C29 118.9(13) . . ?
C28 C27 C26 120.0(16) . . ?
C29 C27 C26 121.1(16) . . ?
C28 C27 K2 76.2(7) . . ?
C29 C27 K2 80.3(7) . . ?
C26 C27 K2 114.8(10) . . ?
C28 C27 K2 80.2(7) . 2_656 ?
C29 C27 K2 74.3(7) . 2_656 ?
C26 C27 K2 114.6(10) . 2_656 ?
K2 C27 K2 130.7(4) . 2_656 ?
C27 C28 C29 119.8(12) . 2_656 ?
C27 C28 K2 80.0(7) . . ?
C29 C28 K2 78.3(7) 2_656 . ?
C27 C28 K2 76.7(7) . 2_656 ?
C29 C28 K2 76.9(7) 2_656 2_656 ?
K2 C28 K2 130.8(4) . 2_656 ?
C28 C29 C27 121.3(11) 2_656 . ?
C28 C29 K2 77.3(7) 2_656 2_656 ?
C27 C29 K2 81.2(7) . 2_656 ?
C28 C29 K2 79.7(7) 2_656 . ?
C27 C29 K2 75.4(6) . . ?
K2 C29 K2 131.6(4) 2_656 . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fqrid020317
_database_code_depnum_ccdc_archive 'CCDC 1839570'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2017-03-03T16:20:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H52 Ca2 N2 O2 Si4'
_chemical_formula_sum            'C28 H52 Ca2 N2 O2 Si4'
_chemical_formula_weight         641.23
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   14.9483(18)
_cell_length_b                   15.5217(16)
_cell_length_c                   16.600(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.753(4)
_cell_angle_gamma                90
_cell_volume                     3816.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            95132
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             7808
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+3.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7808
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61536(15) -0.04422(15) 0.86123(16) 0.0284(5) Uani 1 d . .
H1 H 0.645454 -0.077728 0.907945 0.034 Uiso 1 calc . .
H44 H 0.588422 -0.084707 0.818643 0.034 Uiso 1 calc . .
C2 C 0.68189(15) 0.01617(14) 0.82817(15) 0.0249(5) Uani 1 d . .
H45 H 0.744285 0.003633 0.853622 0.03 Uiso 1 calc . .
H46 H 0.678796 0.009253 0.768574 0.03 Uiso 1 calc . .
C3 C 0.85630(14) 0.19786(15) 0.77459(13) 0.0232(5) Uani 1 d . .
C4 C 1.07772(15) 0.45058(13) 0.91763(16) 0.0280(5) Uani 1 d . .
H24 H 1.068195 0.465006 0.973939 0.034 Uiso 1 calc . .
H25 H 1.020394 0.460167 0.881337 0.034 Uiso 1 calc . .
C5 C 1.15115(18) 0.50574(15) 0.89166(18) 0.0358(6) Uani 1 d . .
H2 H 1.176373 0.544671 0.936266 0.043 Uiso 1 calc . .
H26 H 1.127721 0.540972 0.843713 0.043 Uiso 1 calc . .
C6 C 0.54325(16) 0.01558(15) 0.88779(15) 0.0293(5) Uani 1 d . .
H3 H 0.481823 -0.006989 0.869974 0.035 Uiso 1 calc . .
H49 H 0.551597 0.022934 0.94757 0.035 Uiso 1 calc . .
C7 C 0.55878(14) 0.09961(15) 0.84539(15) 0.0258(5) Uani 1 d . .
H47 H 0.528216 0.099433 0.788641 0.031 Uiso 1 calc . .
H48 H 0.536663 0.149202 0.874595 0.031 Uiso 1 calc . .
C8 C 0.88600(14) 0.33374(15) 0.93775(15) 0.0265(5) Uani 1 d . .
C9 C 0.90813(15) 0.26294(18) 0.98980(14) 0.0304(6) Uani 1 d . .
C10 C 0.91485(14) 0.17303(17) 0.97903(14) 0.0298(5) Uani 1 d . .
C11 C 0.90337(15) 0.11663(15) 0.91115(16) 0.0283(5) Uani 1 d . .
C12 C 0.87976(14) 0.12723(14) 0.82684(15) 0.0248(5) Uani 1 d . .
C13 C 0.86123(14) 0.34397(14) 0.85354(15) 0.0246(5) Uani 1 d . .
C14 C 0.84886(14) 0.28788(14) 0.78598(14) 0.0225(5) Uani 1 d . .
C15 C 1.12057(19) -0.00765(15) 0.83887(17) 0.0368(6) Uani 1 d . .
H4 H 1.056756 -0.004046 0.846349 0.055 Uiso 1 calc . .
H5 H 1.149984 -0.053252 0.873724 0.055 Uiso 1 calc . .
H6 H 1.125358 -0.02087 0.781883 0.055 Uiso 1 calc . .
C16 C 1.16579(17) 0.11562(17) 0.97759(14) 0.0319(5) Uani 1 d . .
H7 H 1.19135 0.066197 1.009499 0.048 Uiso 1 calc . .
H8 H 1.101806 0.121653 0.983731 0.048 Uiso 1 calc . .
H9 H 1.198256 0.168093 0.996979 0.048 Uiso 1 calc . .
C17 C 1.30070(17) 0.08388(19) 0.86169(18) 0.0429(7) Uani 1 d . .
H10 H 1.332421 0.137999 0.876661 0.064 Uiso 1 calc . .
H11 H 1.309602 0.067865 0.806222 0.064 Uiso 1 calc . .
H12 H 1.324694 0.038336 0.899435 0.064 Uiso 1 calc . .
C18 C 1.06732(15) 0.31141(15) 0.69218(14) 0.0251(5) Uani 1 d . .
H13 H 1.083238 0.356441 0.732986 0.038 Uiso 1 calc . .
H14 H 1.003915 0.29513 0.691759 0.038 Uiso 1 calc . .
H15 H 1.076292 0.333162 0.638433 0.038 Uiso 1 calc . .
C19 C 1.10663(18) 0.13198(16) 0.63690(14) 0.0322(6) Uani 1 d . .
H16 H 1.148366 0.083027 0.643798 0.048 Uiso 1 calc . .
H17 H 1.108067 0.157941 0.583275 0.048 Uiso 1 calc . .
H18 H 1.045289 0.112011 0.641313 0.048 Uiso 1 calc . .
C20 C 1.25902(16) 0.24867(17) 0.70456(16) 0.0333(6) Uani 1 d . .
H19 H 1.258721 0.273872 0.650396 0.05 Uiso 1 calc . .
H20 H 1.299188 0.198511 0.71031 0.05 Uiso 1 calc . .
H21 H 1.280477 0.291584 0.746004 0.05 Uiso 1 calc . .
C21 C 1.20392(14) 0.36329(14) 0.91800(15) 0.0234(5) Uani 1 d . .
H27 H 1.226308 0.310945 0.893116 0.028 Uiso 1 calc . .
H28 H 1.232643 0.367379 0.975206 0.028 Uiso 1 calc . .
C22 C 1.22269(16) 0.44307(15) 0.87071(15) 0.0286(5) Uani 1 d . .
H22 H 1.21578 0.431332 0.811581 0.034 Uiso 1 calc . .
H23 H 1.284235 0.465393 0.888461 0.034 Uiso 1 calc . .
C23 C 0.49506(15) 0.22341(16) 1.03829(15) 0.0286(5) Uani 1 d . .
H29 H 0.451912 0.270357 1.024322 0.043 Uiso 1 calc . .
H30 H 0.490551 0.203187 1.093519 0.043 Uiso 1 calc . .
H31 H 0.481333 0.175802 0.999822 0.043 Uiso 1 calc . .
C24 C 0.63393(16) 0.34834(14) 1.11389(13) 0.0257(5) Uani 1 d . .
H32 H 0.626001 0.323375 1.166683 0.039 Uiso 1 calc . .
H33 H 0.591128 0.395845 1.101341 0.039 Uiso 1 calc . .
H34 H 0.695731 0.370101 1.115875 0.039 Uiso 1 calc . .
C25 C 0.69114(15) 0.17092(14) 1.06533(13) 0.0244(5) Uani 1 d . .
H25A H 0.68209 0.125044 1.02448 0.037 Uiso 1 calc . .
H25B H 0.678278 0.14865 1.117799 0.037 Uiso 1 calc . .
H25C H 0.753809 0.191001 1.070548 0.037 Uiso 1 calc . .
C26 C 0.6443(2) 0.48387(16) 0.91044(18) 0.0430(7) Uani 1 d . .
H35 H 0.63599 0.498739 0.966331 0.064 Uiso 1 calc . .
H36 H 0.616993 0.528599 0.873322 0.064 Uiso 1 calc . .
H37 H 0.708937 0.479747 0.906331 0.064 Uiso 1 calc . .
C27 C 0.60375(17) 0.35696(19) 0.77363(14) 0.0365(6) Uani 1 d . .
H38 H 0.56891 0.306018 0.753591 0.055 Uiso 1 calc . .
H39 H 0.66784 0.347207 0.769941 0.055 Uiso 1 calc . .
H40 H 0.582506 0.407091 0.74057 0.055 Uiso 1 calc . .
C28 C 0.46472(17) 0.39342(19) 0.88418(16) 0.0393(6) Uani 1 d . .
H41 H 0.432146 0.340622 0.865958 0.059 Uiso 1 calc . .
H42 H 0.443273 0.44105 0.847884 0.059 Uiso 1 calc . .
H43 H 0.453949 0.407076 0.9397 0.059 Uiso 1 calc . .
N1 N 1.12855(11) 0.18114(11) 0.81228(10) 0.0159(3) Uani 1 d . .
N2 N 0.63373(11) 0.29488(11) 0.93986(10) 0.0165(4) Uani 1 d . .
O1 O 1.10599(9) 0.36196(9) 0.91299(9) 0.0191(3) Uani 1 d . .
O2 O 0.65625(9) 0.10274(9) 0.84791(9) 0.0203(3) Uani 1 d . .
SI1 Si 1.17729(4) 0.09811(4) 0.86694(4) 0.01854(13) Uani 1 d . .
SI2 Si 1.14143(4) 0.21425(4) 0.71792(3) 0.01751(13) Uani 1 d . .
SI3 Si 0.61270(4) 0.26342(4) 1.03290(3) 0.01560(13) Uani 1 d . .
SI4 Si 0.58842(4) 0.37719(4) 0.88227(4) 0.02085(14) Uani 1 d . .
CA1 Ca 1.01308(3) 0.24454(3) 0.86705(3) 0.01604(10) Uani 1 d . .
CA2 Ca 0.74969(3) 0.21921(3) 0.89700(3) 0.01611(10) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.522(3) . ?
C1 C6 1.532(3) . ?
C1 H1 0.99 . ?
C1 H44 0.99 . ?
C2 O2 1.447(3) . ?
C2 H45 0.99 . ?
C2 H46 0.99 . ?
C3 C12 1.413(3) . ?
C3 C14 1.416(3) . ?
C3 CA1 2.721(2) . ?
C3 CA2 2.766(2) . ?
C4 O1 1.444(2) . ?
C4 C5 1.500(3) . ?
C4 H24 0.99 . ?
C4 H25 0.99 . ?
C5 C22 1.520(3) . ?
C5 H2 0.99 . ?
C5 H26 0.99 . ?
C6 C7 1.515(3) . ?
C6 H3 0.99 . ?
C6 H49 0.99 . ?
C7 O2 1.453(2) . ?
C7 H47 0.99 . ?
C7 H48 0.99 . ?
C8 C13 1.406(3) . ?
C8 C9 1.409(4) . ?
C8 CA2 2.720(2) . ?
C8 CA1 2.739(2) . ?
C9 C10 1.412(4) . ?
C9 CA2 2.731(2) . ?
C9 CA1 2.749(2) . ?
C10 C11 1.419(4) . ?
C10 CA2 2.749(2) . ?
C10 CA1 2.753(2) . ?
C11 C12 1.406(4) . ?
C11 CA1 2.737(2) . ?
C11 CA2 2.779(2) . ?
C12 CA1 2.715(2) . ?
C12 CA2 2.790(2) . ?
C13 C14 1.412(3) . ?
C13 CA2 2.716(2) . ?
C13 CA1 2.729(2) . ?
C14 CA1 2.720(2) . ?
C14 CA2 2.732(2) . ?
C15 SI1 1.877(3) . ?
C15 H4 0.98 . ?
C15 H5 0.98 . ?
C15 H6 0.98 . ?
C16 SI1 1.887(2) . ?
C16 H7 0.98 . ?
C16 H8 0.98 . ?
C16 H9 0.98 . ?
C17 SI1 1.872(3) . ?
C17 H10 0.98 . ?
C17 H11 0.98 . ?
C17 H12 0.98 . ?
C18 SI2 1.886(2) . ?
C18 H13 0.98 . ?
C18 H14 0.98 . ?
C18 H15 0.98 . ?
C19 SI2 1.876(2) . ?
C19 H16 0.98 . ?
C19 H17 0.98 . ?
C19 H18 0.98 . ?
C20 SI2 1.879(2) . ?
C20 H19 0.98 . ?
C20 H20 0.98 . ?
C20 H21 0.98 . ?
C21 O1 1.455(2) . ?
C21 C22 1.513(3) . ?
C21 H27 0.99 . ?
C21 H28 0.99 . ?
C22 H22 0.99 . ?
C22 H23 0.99 . ?
C23 SI3 1.878(2) . ?
C23 H29 0.98 . ?
C23 H30 0.98 . ?
C23 H31 0.98 . ?
C24 SI3 1.879(2) . ?
C24 H32 0.98 . ?
C24 H33 0.98 . ?
C24 H34 0.98 . ?
C25 SI3 1.886(2) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 SI4 1.885(3) . ?
C26 H35 0.98 . ?
C26 H36 0.98 . ?
C26 H37 0.98 . ?
C27 SI4 1.875(2) . ?
C27 H38 0.98 . ?
C27 H39 0.98 . ?
C27 H40 0.98 . ?
C28 SI4 1.871(3) . ?
C28 H41 0.98 . ?
C28 H42 0.98 . ?
C28 H43 0.98 . ?
N1 SI1 1.6843(17) . ?
N1 SI2 1.6842(17) . ?
N1 CA1 2.2799(17) . ?
N2 SI4 1.6823(17) . ?
N2 SI3 1.6893(17) . ?
N2 CA2 2.2855(17) . ?
O1 CA1 2.3551(14) . ?
O2 CA2 2.3614(15) . ?
SI1 CA1 3.3456(7) . ?
SI2 CA1 3.3634(7) . ?
SI3 CA2 3.3168(7) . ?
SI4 CA2 3.4241(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 104.48(18) . . ?
C2 C1 H1 110.9 . . ?
C6 C1 H1 110.9 . . ?
C2 C1 H44 110.9 . . ?
C6 C1 H44 110.9 . . ?
H1 C1 H44 108.9 . . ?
O2 C2 C1 106.52(17) . . ?
O2 C2 H45 110.4 . . ?
C1 C2 H45 110.4 . . ?
O2 C2 H46 110.4 . . ?
C1 C2 H46 110.4 . . ?
H45 C2 H46 108.6 . . ?
C12 C3 C14 134.5(2) . . ?
C12 C3 CA1 74.73(12) . . ?
C14 C3 CA1 74.88(13) . . ?
C12 C3 CA2 76.22(12) . . ?
C14 C3 CA2 73.76(12) . . ?
CA1 C3 CA2 95.25(7) . . ?
O1 C4 C5 107.31(17) . . ?
O1 C4 H24 110.3 . . ?
C5 C4 H24 110.3 . . ?
O1 C4 H25 110.3 . . ?
C5 C4 H25 110.3 . . ?
H24 C4 H25 108.5 . . ?
C4 C5 C22 105.37(18) . . ?
C4 C5 H2 110.7 . . ?
C22 C5 H2 110.7 . . ?
C4 C5 H26 110.7 . . ?
C22 C5 H26 110.7 . . ?
H2 C5 H26 108.8 . . ?
C7 C6 C1 103.31(18) . . ?
C7 C6 H3 111.1 . . ?
C1 C6 H3 111.1 . . ?
C7 C6 H49 111.1 . . ?
C1 C6 H49 111.1 . . ?
H3 C6 H49 109.1 . . ?
O2 C7 C6 103.38(18) . . ?
O2 C7 H47 111.1 . . ?
C6 C7 H47 111.1 . . ?
O2 C7 H48 111.1 . . ?
C6 C7 H48 111.1 . . ?
H47 C7 H48 109.1 . . ?
C13 C8 C9 134.9(2) . . ?
C13 C8 CA2 74.84(12) . . ?
C9 C8 CA2 75.46(13) . . ?
C13 C8 CA1 74.69(12) . . ?
C9 C8 CA1 75.50(13) . . ?
CA2 C8 CA1 95.89(7) . . ?
C8 C9 C10 135.0(2) . . ?
C8 C9 CA2 74.57(13) . . ?
C10 C9 CA2 75.76(13) . . ?
C8 C9 CA1 74.74(12) . . ?
C10 C9 CA1 75.28(13) . . ?
CA2 C9 CA1 95.40(7) . . ?
C9 C10 C11 135.0(2) . . ?
C9 C10 CA2 74.37(13) . . ?
C11 C10 CA2 76.30(13) . . ?
C9 C10 CA1 74.97(13) . . ?
C11 C10 CA1 74.39(13) . . ?
CA2 C10 CA1 94.91(7) . . ?
C12 C11 C10 134.9(2) . . ?
C12 C11 CA1 74.21(12) . . ?
C10 C11 CA1 75.65(13) . . ?
C12 C11 CA2 75.83(12) . . ?
C10 C11 CA2 73.96(13) . . ?
CA1 C11 CA2 94.59(7) . . ?
C11 C12 C3 135.3(2) . . ?
C11 C12 CA1 75.91(13) . . ?
C3 C12 CA1 75.15(12) . . ?
C11 C12 CA2 74.93(12) . . ?
C3 C12 CA2 74.33(12) . . ?
CA1 C12 CA2 94.81(7) . . ?
C8 C13 C14 135.1(2) . . ?
C8 C13 CA2 75.17(12) . . ?
C14 C13 CA2 75.64(12) . . ?
C8 C13 CA1 75.51(13) . . ?
C14 C13 CA1 74.63(12) . . ?
CA2 C13 CA1 96.23(7) . . ?
C13 C14 C3 135.2(2) . . ?
C13 C14 CA1 75.33(13) . . ?
C3 C14 CA1 74.94(13) . . ?
C13 C14 CA2 74.32(12) . . ?
C3 C14 CA2 76.40(12) . . ?
CA1 C14 CA2 96.05(7) . . ?
SI1 C15 H4 109.5 . . ?
SI1 C15 H5 109.5 . . ?
H4 C15 H5 109.5 . . ?
SI1 C15 H6 109.5 . . ?
H4 C15 H6 109.5 . . ?
H5 C15 H6 109.5 . . ?
SI1 C16 H7 109.5 . . ?
SI1 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
SI1 C16 H9 109.5 . . ?
H7 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
SI1 C17 H10 109.5 . . ?
SI1 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
SI1 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
SI2 C18 H13 109.5 . . ?
SI2 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
SI2 C18 H15 109.5 . . ?
H13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
SI2 C19 H16 109.5 . . ?
SI2 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
SI2 C19 H18 109.5 . . ?
H16 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
SI2 C20 H19 109.5 . . ?
SI2 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
SI2 C20 H21 109.5 . . ?
H19 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
O1 C21 C22 103.74(17) . . ?
O1 C21 H27 111 . . ?
C22 C21 H27 111 . . ?
O1 C21 H28 111 . . ?
C22 C21 H28 111 . . ?
H27 C21 H28 109 . . ?
C21 C22 C5 102.69(18) . . ?
C21 C22 H22 111.2 . . ?
C5 C22 H22 111.2 . . ?
C21 C22 H23 111.2 . . ?
C5 C22 H23 111.2 . . ?
H22 C22 H23 109.1 . . ?
SI3 C23 H29 109.5 . . ?
SI3 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
SI3 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
SI3 C24 H32 109.5 . . ?
SI3 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
SI3 C24 H34 109.5 . . ?
H32 C24 H34 109.5 . . ?
H33 C24 H34 109.5 . . ?
SI3 C25 H25A 109.5 . . ?
SI3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
SI3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
SI4 C26 H35 109.5 . . ?
SI4 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
SI4 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
SI4 C27 H38 109.5 . . ?
SI4 C27 H39 109.5 . . ?
H38 C27 H39 109.5 . . ?
SI4 C27 H40 109.5 . . ?
H38 C27 H40 109.5 . . ?
H39 C27 H40 109.5 . . ?
SI4 C28 H41 109.5 . . ?
SI4 C28 H42 109.5 . . ?
H41 C28 H42 109.5 . . ?
SI4 C28 H43 109.5 . . ?
H41 C28 H43 109.5 . . ?
H42 C28 H43 109.5 . . ?
SI1 N1 SI2 129.73(10) . . ?
SI1 N1 CA1 114.28(8) . . ?
SI2 N1 CA1 115.27(9) . . ?
SI4 N2 SI3 128.96(10) . . ?
SI4 N2 CA2 118.52(9) . . ?
SI3 N2 CA2 112.25(8) . . ?
C4 O1 C21 106.43(15) . . ?
C4 O1 CA1 126.18(13) . . ?
C21 O1 CA1 125.05(12) . . ?
C2 O2 C7 104.93(15) . . ?
C2 O2 CA2 128.81(12) . . ?
C7 O2 CA2 125.44(12) . . ?
N1 SI1 C17 115.00(10) . . ?
N1 SI1 C15 112.79(11) . . ?
C17 SI1 C15 107.47(13) . . ?
N1 SI1 C16 108.94(10) . . ?
C17 SI1 C16 106.38(13) . . ?
C15 SI1 C16 105.67(12) . . ?
N1 SI1 CA1 38.40(6) . . ?
C17 SI1 CA1 143.90(10) . . ?
C15 SI1 CA1 106.70(9) . . ?
C16 SI1 CA1 74.84(8) . . ?
N1 SI2 C19 113.80(10) . . ?
N1 SI2 C20 115.01(10) . . ?
C19 SI2 C20 106.39(12) . . ?
N1 SI2 C18 108.50(9) . . ?
C19 SI2 C18 106.52(11) . . ?
C20 SI2 C18 106.03(11) . . ?
N1 SI2 CA1 37.81(6) . . ?
C19 SI2 CA1 119.49(8) . . ?
C20 SI2 CA1 133.06(9) . . ?
C18 SI2 CA1 71.27(7) . . ?
N2 SI3 C24 114.65(9) . . ?
N2 SI3 C23 115.46(10) . . ?
C24 SI3 C23 105.47(11) . . ?
N2 SI3 C25 107.21(9) . . ?
C24 SI3 C25 106.94(11) . . ?
C23 SI3 C25 106.54(11) . . ?
N2 SI3 CA2 39.63(6) . . ?
C24 SI3 CA2 124.86(7) . . ?
C23 SI3 CA2 129.19(8) . . ?
C25 SI3 CA2 67.63(7) . . ?
N2 SI4 C28 114.56(11) . . ?
N2 SI4 C27 109.11(10) . . ?
C28 SI4 C27 106.75(12) . . ?
N2 SI4 C26 113.28(11) . . ?
C28 SI4 C26 106.46(13) . . ?
C27 SI4 C26 106.16(13) . . ?
N2 SI4 CA2 35.91(6) . . ?
C28 SI4 CA2 141.55(10) . . ?
C27 SI4 CA2 76.85(8) . . ?
C26 SI4 CA2 109.11(9) . . ?
N1 CA1 O1 91.03(6) . . ?
N1 CA1 C12 100.52(6) . . ?
O1 CA1 C12 168.44(6) . . ?
N1 CA1 C14 126.21(7) . . ?
O1 CA1 C14 114.98(6) . . ?
C12 CA1 C14 57.37(7) . . ?
N1 CA1 C3 107.52(6) . . ?
O1 CA1 C3 144.51(6) . . ?
C12 CA1 C3 30.12(7) . . ?
C14 CA1 C3 30.18(7) . . ?
N1 CA1 C13 151.33(7) . . ?
O1 CA1 C13 92.10(6) . . ?
C12 CA1 C13 77.54(7) . . ?
C14 CA1 C13 30.04(7) . . ?
C3 CA1 C13 57.36(7) . . ?
N1 CA1 C11 107.86(7) . . ?
O1 CA1 C11 145.41(7) . . ?
C12 CA1 C11 29.89(8) . . ?
C14 CA1 C11 77.20(7) . . ?
C3 CA1 C11 57.05(7) . . ?
C13 CA1 C11 84.86(7) . . ?
N1 CA1 C8 174.31(6) . . ?
O1 CA1 C8 83.28(6) . . ?
C12 CA1 C8 85.17(6) . . ?
C14 CA1 C8 56.99(7) . . ?
C3 CA1 C8 77.41(7) . . ?
C13 CA1 C8 29.80(7) . . ?
C11 CA1 C8 77.11(7) . . ?
N1 CA1 C9 151.51(7) . . ?
O1 CA1 C9 92.88(6) . . ?
C12 CA1 C9 77.21(7) . . ?
C14 CA1 C9 76.93(7) . . ?
C3 CA1 C9 84.93(7) . . ?
C13 CA1 C9 56.68(7) . . ?
C11 CA1 C9 56.95(8) . . ?
C8 CA1 C9 29.76(8) . . ?
N1 CA1 C10 126.63(7) . . ?
O1 CA1 C10 116.00(7) . . ?
C12 CA1 C10 56.98(7) . . ?
C14 CA1 C10 84.59(7) . . ?
C3 CA1 C10 77.07(7) . . ?
C13 CA1 C10 76.70(7) . . ?
C11 CA1 C10 29.95(8) . . ?
C8 CA1 C10 56.68(8) . . ?
C9 CA1 C10 29.75(8) . . ?
N1 CA1 SI1 27.32(4) . . ?
O1 CA1 SI1 97.19(4) . . ?
C12 CA1 SI1 93.35(5) . . ?
C14 CA1 SI1 141.36(5) . . ?
C3 CA1 SI1 113.27(5) . . ?
C13 CA1 SI1 170.53(5) . . ?
C11 CA1 SI1 88.48(5) . . ?
C8 CA1 SI1 153.48(6) . . ?
C9 CA1 SI1 124.27(6) . . ?
C10 CA1 SI1 100.64(5) . . ?
N1 CA1 SI2 26.93(4) . . ?
O1 CA1 SI2 88.65(4) . . ?
C12 CA1 SI2 101.42(5) . . ?
C14 CA1 SI2 103.70(5) . . ?
C3 CA1 SI2 94.65(5) . . ?
C13 CA1 SI2 124.70(5) . . ?
C11 CA1 SI2 121.15(6) . . ?
C8 CA1 SI2 152.06(6) . . ?
C9 CA1 SI2 177.92(6) . . ?
C10 CA1 SI2 148.18(6) . . ?
SI1 CA1 SI2 54.070(16) . . ?
N2 CA2 O2 93.59(6) . . ?
N2 CA2 C13 103.59(6) . . ?
O2 CA2 C13 144.10(7) . . ?
N2 CA2 C8 99.26(6) . . ?
O2 CA2 C8 167.06(6) . . ?
C13 CA2 C8 29.99(7) . . ?
N2 CA2 C9 109.46(7) . . ?
O2 CA2 C9 144.34(7) . . ?
C13 CA2 C9 57.03(8) . . ?
C8 CA2 C9 29.97(8) . . ?
N2 CA2 C14 120.85(6) . . ?
O2 CA2 C14 114.54(6) . . ?
C13 CA2 C14 30.04(7) . . ?
C8 CA2 C14 57.08(7) . . ?
C9 CA2 C14 77.02(7) . . ?
N2 CA2 C10 130.39(7) . . ?
O2 CA2 C10 114.91(7) . . ?
C13 CA2 C10 77.00(7) . . ?
C8 CA2 C10 56.95(8) . . ?
C9 CA2 C10 29.87(8) . . ?
C14 CA2 C10 84.44(7) . . ?
N2 CA2 C3 145.75(7) . . ?
O2 CA2 C3 91.57(6) . . ?
C13 CA2 C3 56.98(7) . . ?
C8 CA2 C3 76.97(6) . . ?
C9 CA2 C3 84.40(7) . . ?
C14 CA2 C3 29.85(7) . . ?
C10 CA2 C3 76.39(7) . . ?
N2 CA2 C11 157.10(7) . . ?
O2 CA2 C11 91.96(6) . . ?
C13 CA2 C11 84.31(6) . . ?
C8 CA2 C11 76.73(7) . . ?
C9 CA2 C11 56.68(8) . . ?
C14 CA2 C11 76.29(7) . . ?
C10 CA2 C11 29.74(8) . . ?
C3 CA2 C11 56.07(7) . . ?
N2 CA2 C12 173.39(7) . . ?
O2 CA2 C12 82.95(6) . . ?
C13 CA2 C12 76.51(6) . . ?
C8 CA2 C12 84.11(6) . . ?
C9 CA2 C12 76.26(7) . . ?
C14 CA2 C12 56.37(7) . . ?
C10 CA2 C12 56.19(7) . . ?
C3 CA2 C12 29.45(7) . . ?
C11 CA2 C12 29.25(7) . . ?
N2 CA2 SI3 28.13(4) . . ?
O2 CA2 SI3 90.13(4) . . ?
C13 CA2 SI3 119.39(5) . . ?
C8 CA2 SI3 101.90(5) . . ?
C9 CA2 SI3 97.64(5) . . ?
C14 CA2 SI3 144.98(5) . . ?
C10 CA2 SI3 108.22(5) . . ?
C3 CA2 SI3 173.82(5) . . ?
C11 CA2 SI3 129.81(5) . . ?
C12 CA2 SI3 156.73(5) . . ?
N2 CA2 SI4 25.58(4) . . ?
O2 CA2 SI4 98.37(4) . . ?
C13 CA2 SI4 85.52(5) . . ?
C8 CA2 SI4 92.65(5) . . ?
C9 CA2 SI4 114.26(6) . . ?
C14 CA2 SI4 96.50(5) . . ?
C10 CA2 SI4 143.01(6) . . ?
C3 CA2 SI4 120.21(5) . . ?
C11 CA2 SI4 169.23(5) . . ?
C12 CA2 SI4 149.33(5) . . ?
SI3 CA2 SI4 53.636(15) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Farid191216
_database_code_depnum_ccdc_archive 'CCDC 1839571'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2017-01-09T16:41:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H68 Ca2 K2 N2 O2 Si4, C6 H6 '
_chemical_formula_sum            'C42 H74 Ca2 K2 N2 O2 Si4 '
_chemical_formula_weight         909.741
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a                   25.3493(19)
_cell_length_b                   11.5675(8)
_cell_length_c                   17.5984(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.128(2)
_cell_angle_gamma                90
_cell_volume                     5130.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.88
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.985

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_number            41522
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             10437
_reflns_number_gt                9999
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+16.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10437
_refine_ls_number_parameters     490
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.6208(2) -0.0305(5) 0.1452(3) 0.0323(12) Uani 1 d . .
C7 C 0.5404(2) -0.2209(5) 0.1424(4) 0.0352(13) Uani 1 d . .
C8 C 0.5206(3) -0.0108(5) 0.0407(3) 0.0378(14) Uani 1 d . .
C9 C 0.4332(2) 0.1016(4) 0.2894(3) 0.0280(11) Uani 1 d . .
C10 C 0.4100(2) -0.0867(5) 0.1726(3) 0.0292(11) Uani 1 d . .
C11 C 0.4711(2) -0.1399(4) 0.3239(3) 0.0261(10) Uani 1 d . .
C13 C 0.4396(2) 0.2333(5) 0.0882(3) 0.0316(11) Uani 1 d . .
C14 C 0.4251(3) 0.3066(5) 0.0181(4) 0.0394(14) Uani 1 d . .
C15 C 0.4778(3) 0.3536(6) -0.0005(3) 0.0414(14) Uani 1 d . .
C16 C 0.5064(3) 0.3721(5) 0.0772(3) 0.0398(14) Uani 1 d . .
C17 C 0.6178(2) 0.3540(4) 0.2258(3) 0.0257(10) Uani 1 d . .
C18 C 0.5754(2) 0.4263(4) 0.2409(3) 0.0292(11) Uani 1 d . .
C19 C 0.5378(2) 0.4248(4) 0.2936(3) 0.0303(12) Uani 1 d . .
C20 C 0.5277(2) 0.3526(5) 0.3559(3) 0.0319(12) Uani 1 d . .
C21 C 0.5524(2) 0.2547(5) 0.3909(3) 0.0310(11) Uani 1 d . .
C22 C 0.5969(2) 0.1852(4) 0.3779(3) 0.0245(10) Uani 1 d . .
C23 C 0.63341(19) 0.1854(4) 0.3237(3) 0.0226(10) Uani 1 d . .
C24 C 0.64161(19) 0.2536(4) 0.2595(3) 0.0248(10) Uani 1 d . .
C30 C 0.8566(2) -0.5305(5) 0.4617(3) 0.0284(11) Uani 1 d . .
C31 C 0.7778(2) -0.7186(5) 0.4120(4) 0.0351(13) Uani 1 d . .
C32 C 0.7792(2) -0.4974(5) 0.3223(3) 0.0308(12) Uani 1 d . .
C33 C 0.7383(2) -0.3782(4) 0.6198(3) 0.0252(10) Uani 1 d . .
C34 C 0.7744(2) -0.6259(5) 0.6168(3) 0.0335(12) Uani 1 d . .
C35 C 0.6605(2) -0.5671(5) 0.5724(3) 0.0318(12) Uani 1 d . .
C37 C 0.8454(2) -0.1883(5) 0.3912(3) 0.0346(12) Uani 1 d . .
C38 C 0.8746(3) -0.0883(7) 0.4316(4) 0.0509(17) Uani 1 d . .
C39 C 0.8883(3) -0.1399(8) 0.5102(4) 0.064(2) Uani 1 d . .
C40 C 0.8387(3) -0.2051(6) 0.5231(4) 0.0425(15) Uani 1 d . .
C49 C 0.7930(4) 0.0910(7) 0.2049(5) 0.0573(8) Uani 1 d . .
C50 C 0.7914(3) -0.0227(6) 0.1763(5) 0.0573(8) Uani 1 d . .
C51 C 0.8375(3) -0.0842(6) 0.1830(5) 0.0573(8) Uani 1 d . .
C52 C 0.8849(3) -0.0356(7) 0.2142(5) 0.0573(8) Uani 1 d . .
C53 C 0.8866(3) 0.0761(6) 0.2407(5) 0.0573(8) Uani 1 d . .
C54 C 0.8399(3) 0.1384(7) 0.2358(5) 0.0573(8) Uani 1 d . .
N1 N 0.52042(16) 0.0103(3) 0.2112(2) 0.0186(8) Uani 1 d . .
N2 N 0.74056(16) -0.4919(3) 0.4715(2) 0.0191(8) Uani 1 d . .
O1 O 0.48946(15) 0.2773(3) 0.1235(2) 0.0294(8) Uani 1 d . .
O2 O 0.81570(14) -0.2419(3) 0.4484(2) 0.0287(8) Uani 1 d . .
CA1 Ca 0.53903(4) 0.20715(7) 0.24000(5) 0.01811(19) Uani 1 d . .
K2 K 0.59677(4) -0.07959(8) 0.33396(6) 0.0244(2) Uani 1 d . .
CA3 Ca 0.72459(4) -0.29915(8) 0.43074(5) 0.0195(2) Uani 1 d . .
C41 C 0.7161(3) -0.0943(6) 0.3600(5) 0.0545(7) Uani 1 d . .
C42 C 0.7041(3) -0.1749(6) 0.3055(5) 0.0545(7) Uani 1 d . .
C43 C 0.6705(3) -0.2683(6) 0.2962(5) 0.0545(7) Uani 1 d . .
C44 C 0.6341(3) -0.3210(7) 0.3393(5) 0.0545(7) Uani 1 d . .
C45 C 0.6184(3) -0.3045(7) 0.4128(5) 0.0545(7) Uani 1 d . .
C46 C 0.6346(3) -0.2232(6) 0.4747(5) 0.0545(7) Uani 1 d . .
C47 C 0.6705(3) -0.1270(7) 0.4813(5) 0.0545(7) Uani 1 d . .
C48 C 0.7041(3) -0.0739(7) 0.4303(5) 0.0545(7) Uani 1 d . .
K4 K 0.64542(4) 0.41876(8) 0.39142(6) 0.0253(2) Uani 1 d . .
SI1 Si 0.54759(6) -0.05937(11) 0.13940(7) 0.0211(3) Uani 1 d . .
SI2 Si 0.46274(5) -0.02788(11) 0.24487(7) 0.0190(3) Uani 1 d . .
SI3 Si 0.72983(5) -0.51599(11) 0.56383(7) 0.0196(3) Uani 1 d . .
SI4 Si 0.78610(5) -0.55729(11) 0.42216(7) 0.0201(3) Uani 1 d . .
H61 H 0.62658 0.04987 0.146379 0.07(3) Uiso 1 d . .
H63 H 0.639359 -0.063719 0.191129 0.08(3) Uiso 1 d . .
H62 H 0.634727 -0.060979 0.101171 0.06(2) Uiso 1 d . .
H72 H 0.505342 -0.244209 0.13791 0.05(2) Uiso 1 d . .
H71 H 0.557601 -0.249496 0.18939 0.07(3) Uiso 1 d . .
H73 H 0.557951 -0.253 0.099931 0.06(2) Uiso 1 d . .
H82 H 0.484582 -0.032399 0.03274 0.022(14) Uiso 1 d . .
H83 H 0.539886 -0.048532 0.003271 0.07(2) Uiso 1 d . .
H81 H 0.525229 0.070482 0.03622 0.05(2) Uiso 1 d . .
H91 H 0.42516 0.161869 0.25428 0.08(3) Uiso 1 d . .
H93 H 0.456649 0.132195 0.32965 0.015(12) Uiso 1 d . .
H92 H 0.401134 0.08204 0.30948 0.034(16) Uiso 1 d . .
H102 H 0.406141 -0.041368 0.126904 0.046(19) Uiso 1 d . .
H101 H 0.419127 -0.16151 0.157146 0.05(2) Uiso 1 d . .
H103 H 0.376548 -0.091166 0.191772 0.06(2) Uiso 1 d . .
H112 H 0.489487 -0.204459 0.308393 0.031(16) Uiso 1 d . .
H113 H 0.49159 -0.108001 0.36573 0.038(17) Uiso 1 d . .
H111 H 0.437387 -0.163754 0.33857 0.05(2) Uiso 1 d . .
H131 H 0.444522 0.151834 0.072824 0.023(14) Uiso 1 d . .
H132 H 0.412371 0.237329 0.123652 0.036(17) Uiso 1 d . .
H142 H 0.400928 0.369267 0.02902 0.09(3) Uiso 1 d . .
H141 H 0.406688 0.2609 -0.02402 0.05(2) Uiso 1 d . .
H152 H 0.49716 0.29736 -0.027535 0.06(2) Uiso 1 d . .
H151 H 0.475402 0.425751 -0.028769 0.039(18) Uiso 1 d . .
H162 H 0.544522 0.364182 0.077531 0.035(16) Uiso 1 d . .
H161 H 0.496446 0.44885 0.098989 0.043(18) Uiso 1 d . .
H171 H 0.633101 0.378016 0.180346 0.05(2) Uiso 1 d . .
H181 H 0.568666 0.485351 0.204906 0.021(13) Uiso 1 d . .
H191 H 0.510283 0.483397 0.28183 0.034(16) Uiso 1 d . .
H201 H 0.494448 0.36939 0.37558 0.05(2) Uiso 1 d . .
H211 H 0.53394 0.226624 0.432607 0.05(2) Uiso 1 d . .
H22 H 0.60231 0.124887 0.41318 0.046(19) Uiso 1 d . .
H231 H 0.656857 0.121408 0.33007 0.019(13) Uiso 1 d . .
H241 H 0.66995 0.224483 0.232487 0.05(2) Uiso 1 d . .
H303 H 0.86335 -0.451015 0.465291 0.045(19) Uiso 1 d . .
H301 H 0.864 -0.565933 0.510931 0.022(14) Uiso 1 d . .
H302 H 0.88048 -0.563275 0.428471 0.06(2) Uiso 1 d . .
H312 H 0.780107 -0.755471 0.46028 0.08(3) Uiso 1 d . .
H313 H 0.804091 -0.752316 0.38348 0.037(17) Uiso 1 d . .
H311 H 0.74264 -0.738509 0.386971 0.08(3) Uiso 1 d . .
H323 H 0.788404 -0.4157 0.32399 0.06(2) Uiso 1 d . .
H321 H 0.802979 -0.536138 0.291636 0.06(2) Uiso 1 d . .
H322 H 0.74434 -0.506454 0.297541 0.06(2) Uiso 1 d . .
H333 H 0.774465 -0.351671 0.624228 0.045(19) Uiso 1 d . .
H332 H 0.728683 -0.38769 0.669353 0.028(15) Uiso 1 d . .
H331 H 0.716591 -0.320065 0.59622 0.08(3) Uiso 1 d . .
H342 H 0.810843 -0.60442 0.618789 0.07(2) Uiso 1 d . .
H343 H 0.766351 -0.631991 0.668239 0.032(16) Uiso 1 d . .
H341 H 0.770428 -0.699944 0.59574 0.07(3) Uiso 1 d . .
H352 H 0.63511 -0.517076 0.54614 0.05(2) Uiso 1 d . .
H351 H 0.655354 -0.57274 0.62642 0.038(17) Uiso 1 d . .
H353 H 0.655411 -0.643764 0.54906 0.033(16) Uiso 1 d . .
H371 H 0.8706 -0.24274 0.375154 0.05(2) Uiso 1 d . .
H372 H 0.8204 -0.163599 0.34845 0.048(19) Uiso 1 d . .
H381 H 0.90554 -0.071074 0.40714 0.14(5) Uiso 1 d . .
H382 H 0.851007 -0.021969 0.43312 0.11(4) Uiso 1 d . .
H391 H 0.89648 -0.08404 0.552541 0.05(2) Uiso 1 d . .
H392 H 0.917351 -0.19458 0.509706 0.08(3) Uiso 1 d . .
H401 H 0.846071 -0.272449 0.55466 0.08(3) Uiso 1 d . .
H402 H 0.814816 -0.155599 0.546482 0.035(17) Uiso 1 d . .
H491 H 0.762444 0.130116 0.20422 0.20(7) Uiso 1 d . .
H501 H 0.760386 -0.054598 0.15533 0.11(4) Uiso 1 d . .
H511 H 0.838181 -0.160316 0.166018 0.10(3) Uiso 1 d . .
H521 H 0.91614 -0.078629 0.21796 0.11(4) Uiso 1 d . .
H531 H 0.918983 0.110271 0.26202 0.08(3) Uiso 1 d . .
H541 H 0.842669 0.21438 0.254531 0.18(6) Uiso 1 d . .
H421 H 0.725271 -0.164721 0.265051 0.41(18) Uiso 1 d . .
H431 H 0.67435 -0.30603 0.25002 0.37(17) Uiso 1 d . .
H41 H 0.619102 -0.384429 0.31371 0.30(12) Uiso 1 d . .
H451 H 0.593863 -0.35963 0.42374 0.36(15) Uiso 1 d . .
H461 H 0.618073 -0.23873 0.517331 0.31(13) Uiso 1 d . .
H471 H 0.677011 -0.103309 0.532743 0.4(2) Uiso 1 d . .
H481 H 0.72362 -0.01008 0.453211 0.27(11) Uiso 1 d . .
H411 H 0.74624 -0.04714 0.348149 0.31(13) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 SI1 1.879(6) . ?
C6 K2 3.488(5) . ?
C7 SI1 1.879(6) . ?
C8 SI1 1.883(6) . ?
C9 SI2 1.883(5) . ?
C9 CA1 3.154(5) . ?
C10 SI2 1.872(5) . ?
C11 SI2 1.896(5) . ?
C11 K2 3.248(5) . ?
C13 O1 1.440(6) . ?
C13 C14 1.511(8) . ?
C14 C15 1.511(10) . ?
C15 C16 1.494(8) . ?
C16 O1 1.457(7) . ?
C17 C18 1.409(8) . ?
C17 C24 1.410(7) . ?
C17 CA1 2.653(5) . ?
C17 K4 3.019(5) . ?
C18 C19 1.399(9) . ?
C18 CA1 2.697(5) . ?
C18 K4 3.028(5) . ?
C19 C20 1.421(9) . ?
C19 CA1 2.690(5) . ?
C19 K4 3.068(5) . ?
C20 C21 1.404(8) . ?
C20 CA1 2.683(5) . ?
C20 K4 3.079(5) . ?
C21 C22 1.424(8) . ?
C21 CA1 2.698(5) . ?
C21 K4 3.027(5) . ?
C22 C23 1.399(8) . ?
C22 CA1 2.710(5) . ?
C22 K4 2.968(5) . ?
C22 K2 3.159(5) . ?
C23 C24 1.411(7) . ?
C23 CA1 2.684(5) . ?
C23 K4 2.954(5) . ?
C23 K2 3.213(5) . ?
C24 CA1 2.642(5) . ?
C24 K4 3.000(5) . ?
C30 SI4 1.873(5) . ?
C31 SI4 1.885(6) . ?
C32 SI4 1.880(5) . ?
C33 SI3 1.874(5) . ?
C34 SI3 1.880(5) . ?
C35 SI3 1.876(6) . ?
C35 K4 3.172(6) 1_545 ?
C37 O2 1.459(7) . ?
C37 C38 1.510(9) . ?
C38 C39 1.512(10) . ?
C39 C40 1.504(10) . ?
C40 O2 1.445(7) . ?
C49 C54 1.369(12) . ?
C49 C50 1.407(11) . ?
C50 C51 1.363(11) . ?
C51 C52 1.385(12) . ?
C52 C53 1.373(11) . ?
C53 C54 1.381(11) . ?
N1 SI2 1.694(4) . ?
N1 SI1 1.705(4) . ?
N1 CA1 2.369(4) . ?
N1 K2 2.933(4) . ?
N2 SI4 1.695(4) . ?
N2 SI3 1.699(4) . ?
N2 CA3 2.364(4) . ?
N2 K4 2.853(4) 1_545 ?
O1 CA1 2.427(3) . ?
O2 CA3 2.391(4) . ?
CA1 SI2 3.3428(15) . ?
K2 C44 2.946(7) . ?
K2 C45 2.971(7) . ?
K2 C43 2.994(7) . ?
K2 C41 3.016(7) . ?
K2 C42 3.027(7) . ?
K2 C48 3.049(7) . ?
K2 C46 3.051(7) . ?
K2 C47 3.079(7) . ?
CA3 C47 2.626(8) . ?
CA3 C43 2.631(8) . ?
CA3 C46 2.635(8) . ?
CA3 C42 2.636(7) . ?
CA3 C48 2.656(7) . ?
CA3 C44 2.670(8) . ?
CA3 C41 2.674(7) . ?
CA3 C45 2.678(8) . ?
CA3 SI4 3.3793(15) . ?
CA3 SI3 3.4247(16) . ?
C41 C48 1.326(11) . ?
C41 C42 1.349(11) . ?
C42 C43 1.374(11) . ?
C43 C44 1.397(12) . ?
C44 C45 1.406(11) . ?
C44 K4 3.151(7) 1_545 ?
C45 C46 1.465(11) . ?
C45 K4 3.304(7) 1_545 ?
C46 C47 1.434(11) . ?
C47 C48 1.438(12) . ?
K4 N2 2.853(4) 1_565 ?
K4 C44 3.151(7) 1_565 ?
K4 C35 3.172(6) 1_565 ?
K4 C45 3.304(7) 1_565 ?
SI3 K4 3.6010(17) 1_545 ?
SI4 K4 3.5600(17) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
SI1 C6 K2 75.53(17) . . ?
SI2 C9 CA1 78.74(17) . . ?
SI2 C11 K2 85.70(18) . . ?
O1 C13 C14 106.3(5) . . ?
C15 C14 C13 103.5(5) . . ?
C16 C15 C14 101.9(5) . . ?
O1 C16 C15 105.2(5) . . ?
C18 C17 C24 135.2(5) . . ?
C18 C17 CA1 76.4(3) . . ?
C24 C17 CA1 74.1(3) . . ?
C18 C17 K4 76.9(3) . . ?
C24 C17 K4 75.7(3) . . ?
CA1 C17 K4 99.62(16) . . ?
C19 C18 C17 134.8(5) . . ?
C19 C18 CA1 74.7(3) . . ?
C17 C18 CA1 73.0(3) . . ?
C19 C18 K4 78.3(3) . . ?
C17 C18 K4 76.2(3) . . ?
CA1 C18 K4 98.42(15) . . ?
C18 C19 C20 135.1(5) . . ?
C18 C19 CA1 75.2(3) . . ?
C20 C19 CA1 74.4(3) . . ?
C18 C19 K4 75.2(3) . . ?
C20 C19 K4 77.1(3) . . ?
CA1 C19 K4 97.62(15) . . ?
C21 C20 C19 134.8(5) . . ?
C21 C20 CA1 75.5(3) . . ?
C19 C20 CA1 74.9(3) . . ?
C21 C20 K4 74.6(3) . . ?
C19 C20 K4 76.2(3) . . ?
CA1 C20 K4 97.51(17) . . ?
C20 C21 C22 135.0(5) . . ?
C20 C21 CA1 74.3(3) . . ?
C22 C21 CA1 75.2(3) . . ?
C20 C21 K4 78.8(3) . . ?
C22 C21 K4 74.0(3) . . ?
CA1 C21 K4 98.42(17) . . ?
C23 C22 C21 134.7(5) . . ?
C23 C22 CA1 74.0(3) . . ?
C21 C22 CA1 74.3(3) . . ?
C23 C22 K4 75.8(3) . . ?
C21 C22 K4 78.6(3) . . ?
CA1 C22 K4 99.60(15) . . ?
C23 C22 K2 79.5(3) . . ?
C21 C22 K2 127.4(3) . . ?
CA1 C22 K2 83.43(12) . . ?
K4 C22 K2 153.1(2) . . ?
C22 C23 C24 135.3(4) . . ?
C22 C23 CA1 76.0(3) . . ?
C24 C23 CA1 73.0(3) . . ?
C22 C23 K4 76.9(3) . . ?
C24 C23 K4 78.1(3) . . ?
CA1 C23 K4 100.55(14) . . ?
C22 C23 K2 75.1(3) . . ?
C24 C23 K2 130.3(3) . . ?
CA1 C23 K2 82.78(12) . . ?
K4 C23 K2 150.1(2) . . ?
C17 C24 C23 134.8(5) . . ?
C17 C24 CA1 75.0(3) . . ?
C23 C24 CA1 76.3(3) . . ?
C17 C24 K4 77.2(3) . . ?
C23 C24 K4 74.5(3) . . ?
CA1 C24 K4 100.38(16) . . ?
SI3 C35 K4 87.05(19) . 1_545 ?
O2 C37 C38 105.2(5) . . ?
C37 C38 C39 100.5(6) . . ?
C40 C39 C38 102.8(6) . . ?
O2 C40 C39 105.8(5) . . ?
C54 C49 C50 120.4(8) . . ?
C51 C50 C49 117.8(9) . . ?
C50 C51 C52 121.5(8) . . ?
C53 C52 C51 120.8(8) . . ?
C52 C53 C54 118.3(8) . . ?
C49 C54 C53 121.3(8) . . ?
SI2 N1 SI1 124.6(2) . . ?
SI2 N1 CA1 109.61(19) . . ?
SI1 N1 CA1 121.7(2) . . ?
SI2 N1 K2 100.14(17) . . ?
SI1 N1 K2 95.23(16) . . ?
CA1 N1 K2 94.73(13) . . ?
SI4 N2 SI3 127.2(2) . . ?
SI4 N2 CA3 111.7(2) . . ?
SI3 N2 CA3 113.88(19) . . ?
SI4 N2 K4 99.89(17) . 1_545 ?
SI3 N2 K4 101.53(18) . 1_545 ?
CA3 N2 K4 94.79(13) . 1_545 ?
C13 O1 C16 108.7(4) . . ?
C13 O1 CA1 126.7(3) . . ?
C16 O1 CA1 124.6(3) . . ?
C40 O2 C37 108.4(4) . . ?
C40 O2 CA3 119.4(3) . . ?
C37 O2 CA3 126.2(3) . . ?
N1 CA1 O1 93.87(13) . . ?
N1 CA1 C24 113.22(15) . . ?
O1 CA1 C24 117.10(15) . . ?
N1 CA1 C17 136.87(16) . . ?
O1 CA1 C17 91.90(14) . . ?
C24 CA1 C17 30.89(16) . . ?
N1 CA1 C20 136.93(17) . . ?
O1 CA1 C20 110.15(16) . . ?
C24 CA1 C20 87.53(16) . . ?
C17 CA1 C20 79.20(17) . . ?
N1 CA1 C23 99.95(14) . . ?
O1 CA1 C23 147.74(15) . . ?
C24 CA1 C23 30.72(16) . . ?
C17 CA1 C23 58.42(15) . . ?
C20 CA1 C23 78.64(16) . . ?
N1 CA1 C19 164.79(17) . . ?
O1 CA1 C19 87.64(15) . . ?
C24 CA1 C19 79.18(16) . . ?
C17 CA1 C19 58.07(17) . . ?
C20 CA1 C19 30.68(19) . . ?
C23 CA1 C19 86.47(14) . . ?
N1 CA1 C18 164.76(17) . . ?
O1 CA1 C18 80.59(13) . . ?
C24 CA1 C18 58.45(17) . . ?
C17 CA1 C18 30.53(18) . . ?
C20 CA1 C18 57.99(19) . . ?
C23 CA1 C18 78.51(15) . . ?
C19 CA1 C18 30.12(19) . . ?
N1 CA1 C21 114.06(15) . . ?
O1 CA1 C21 139.68(16) . . ?
C24 CA1 C21 79.18(16) . . ?
C17 CA1 C21 86.90(16) . . ?
C20 CA1 C21 30.25(18) . . ?
C23 CA1 C21 57.88(17) . . ?
C19 CA1 C21 57.90(18) . . ?
C18 CA1 C21 78.20(17) . . ?
N1 CA1 C22 100.25(14) . . ?
O1 CA1 C22 165.83(13) . . ?
C24 CA1 C22 58.11(16) . . ?
C17 CA1 C22 78.69(15) . . ?
C20 CA1 C22 57.96(17) . . ?
C23 CA1 C22 30.06(16) . . ?
C19 CA1 C22 78.40(16) . . ?
C18 CA1 C22 86.03(15) . . ?
C21 CA1 C22 30.53(17) . . ?
N1 CA1 C9 62.04(14) . . ?
O1 CA1 C9 89.05(14) . . ?
C24 CA1 C9 153.85(16) . . ?
C17 CA1 C9 160.86(15) . . ?
C20 CA1 C9 82.53(15) . . ?
C23 CA1 C9 123.17(15) . . ?
C19 CA1 C9 102.89(16) . . ?
C18 CA1 C9 131.49(17) . . ?
C21 CA1 C9 80.11(15) . . ?
C22 CA1 C9 96.41(15) . . ?
N1 CA1 SI2 28.51(10) . . ?
O1 CA1 SI2 92.57(9) . . ?
C24 CA1 SI2 136.59(12) . . ?
C17 CA1 SI2 165.08(12) . . ?
C20 CA1 SI2 112.44(13) . . ?
C23 CA1 SI2 113.20(11) . . ?
C19 CA1 SI2 136.35(14) . . ?
C18 CA1 SI2 164.29(14) . . ?
C21 CA1 SI2 98.78(12) . . ?
C22 CA1 SI2 99.21(10) . . ?
C9 CA1 SI2 33.54(10) . . ?
N1 K2 C44 122.94(18) . . ?
N1 K2 C45 136.76(18) . . ?
C44 K2 C45 27.5(2) . . ?
N1 K2 C43 118.26(18) . . ?
C44 K2 C43 27.2(2) . . ?
C45 K2 C43 51.5(2) . . ?
N1 K2 C41 134.78(18) . . ?
C44 K2 C41 68.2(2) . . ?
C45 K2 C41 75.4(2) . . ?
C43 K2 C41 49.6(2) . . ?
N1 K2 C42 122.78(18) . . ?
C44 K2 C42 50.9(2) . . ?
C45 K2 C42 68.6(2) . . ?
C43 K2 C42 26.4(2) . . ?
C41 K2 C42 25.8(2) . . ?
N1 K2 C48 151.82(18) . . ?
C44 K2 C48 74.8(2) . . ?
C45 K2 C48 69.5(2) . . ?
C43 K2 C48 66.3(2) . . ?
C41 K2 C48 25.2(2) . . ?
C42 K2 C48 48.3(2) . . ?
N1 K2 C46 156.46(18) . . ?
C44 K2 C46 52.1(2) . . ?
C45 K2 C46 28.1(2) . . ?
C43 K2 C46 68.5(2) . . ?
C41 K2 C46 67.8(2) . . ?
C42 K2 C46 74.1(2) . . ?
C48 K2 C46 51.4(2) . . ?
N1 K2 C47 167.66(17) . . ?
C44 K2 C47 68.9(2) . . ?
C45 K2 C47 52.1(2) . . ?
C43 K2 C47 73.7(2) . . ?
C41 K2 C47 49.7(2) . . ?
C42 K2 C47 66.3(2) . . ?
C48 K2 C47 27.1(2) . . ?
C46 K2 C47 27.1(2) . . ?
N1 K2 C22 79.61(11) . . ?
C44 K2 C22 156.82(18) . . ?
C45 K2 C22 137.68(19) . . ?
C43 K2 C22 141.0(2) . . ?
C41 K2 C22 92.47(18) . . ?
C42 K2 C22 114.60(19) . . ?
C48 K2 C22 82.28(17) . . ?
C46 K2 C22 109.72(18) . . ?
C47 K2 C22 88.98(17) . . ?
N1 K2 C23 78.01(11) . . ?
C44 K2 C23 144.30(19) . . ?
C45 K2 C23 145.23(18) . . ?
C43 K2 C23 119.44(19) . . ?
C41 K2 C23 76.77(17) . . ?
C42 K2 C23 93.88(18) . . ?
C48 K2 C23 76.39(17) . . ?
C46 K2 C23 119.83(18) . . ?
C47 K2 C23 93.67(17) . . ?
C22 K2 C23 25.34(13) . . ?
N1 K2 C11 57.97(12) . . ?
C44 K2 C11 96.19(18) . . ?
C45 K2 C11 88.18(18) . . ?
C43 K2 C11 117.62(19) . . ?
C41 K2 C11 163.42(17) . . ?
C42 K2 C11 143.78(18) . . ?
C48 K2 C11 147.89(19) . . ?
C46 K2 C11 98.58(18) . . ?
C47 K2 C11 120.78(18) . . ?
C22 K2 C11 101.35(14) . . ?
C23 K2 C11 119.31(13) . . ?
N2 CA3 O2 95.18(14) . . ?
N2 CA3 C47 133.7(2) . . ?
O2 CA3 C47 106.1(2) . . ?
N2 CA3 C43 117.2(2) . . ?
O2 CA3 C43 118.9(2) . . ?
C47 CA3 C43 87.8(2) . . ?
N2 CA3 C46 110.5(2) . . ?
O2 CA3 C46 136.3(2) . . ?
C47 CA3 C46 31.6(2) . . ?
C43 CA3 C46 80.5(2) . . ?
N2 CA3 C42 141.3(2) . . ?
O2 CA3 C42 93.4(2) . . ?
C47 CA3 C42 78.8(2) . . ?
C43 CA3 C42 30.2(2) . . ?
C46 CA3 C42 88.0(2) . . ?
N2 CA3 C48 162.4(2) . . ?
O2 CA3 C48 85.1(2) . . ?
C47 CA3 C48 31.6(3) . . ?
C43 CA3 C48 77.3(2) . . ?
C46 CA3 C48 59.9(2) . . ?
C42 CA3 C48 56.1(3) . . ?
N2 CA3 C44 101.64(19) . . ?
O2 CA3 C44 149.4(2) . . ?
C47 CA3 C44 80.2(2) . . ?
C43 CA3 C44 30.6(2) . . ?
C46 CA3 C44 59.6(2) . . ?
C42 CA3 C44 57.9(2) . . ?
C48 CA3 C44 86.3(2) . . ?
N2 CA3 C41 168.4(2) . . ?
O2 CA3 C41 81.01(19) . . ?
C47 CA3 C41 57.8(3) . . ?
C43 CA3 C41 56.8(2) . . ?
C46 CA3 C41 79.2(2) . . ?
C42 CA3 C41 29.4(2) . . ?
C48 CA3 C41 28.8(2) . . ?
C44 CA3 C41 77.4(2) . . ?
N2 CA3 C45 98.71(19) . . ?
O2 CA3 C45 165.19(19) . . ?
C47 CA3 C45 60.2(2) . . ?
C43 CA3 C45 58.4(3) . . ?
C46 CA3 C45 32.0(2) . . ?
C42 CA3 C45 78.9(2) . . ?
C48 CA3 C45 80.1(2) . . ?
C44 CA3 C45 30.5(2) . . ?
C41 CA3 C45 86.3(2) . . ?
N2 CA3 SI4 27.77(10) . . ?
O2 CA3 SI4 78.87(9) . . ?
C47 CA3 SI4 160.95(18) . . ?
C43 CA3 SI4 106.16(17) . . ?
C46 CA3 SI4 136.50(18) . . ?
C42 CA3 SI4 119.67(18) . . ?
C48 CA3 SI4 163.23(18) . . ?
C44 CA3 SI4 105.09(17) . . ?
C41 CA3 SI4 140.95(19) . . ?
C45 CA3 SI4 115.92(17) . . ?
N2 CA3 SI3 26.98(10) . . ?
O2 CA3 SI3 98.49(9) . . ?
C47 CA3 SI3 107.91(18) . . ?
C43 CA3 SI3 133.91(18) . . ?
C46 CA3 SI3 90.86(17) . . ?
C42 CA3 SI3 163.94(18) . . ?
C48 CA3 SI3 135.54(19) . . ?
C44 CA3 SI3 108.11(17) . . ?
C41 CA3 SI3 164.26(19) . . ?
C45 CA3 SI3 91.66(17) . . ?
SI4 CA3 SI3 53.06(3) . . ?
C48 C41 C42 136.9(9) . . ?
C48 C41 CA3 74.9(4) . . ?
C42 C41 CA3 73.7(4) . . ?
C48 C41 K2 78.8(5) . . ?
C42 C41 K2 77.6(5) . . ?
CA3 C41 K2 98.7(3) . . ?
C41 C42 C43 135.8(9) . . ?
C41 C42 CA3 76.9(5) . . ?
C43 C42 CA3 74.7(4) . . ?
C41 C42 K2 76.6(5) . . ?
C43 C42 K2 75.5(4) . . ?
CA3 C42 K2 99.2(3) . . ?
C42 C43 C44 135.7(9) . . ?
C42 C43 CA3 75.1(4) . . ?
C44 C43 CA3 76.3(4) . . ?
C42 C43 K2 78.1(4) . . ?
C44 C43 K2 74.5(4) . . ?
CA3 C43 K2 100.2(3) . . ?
C43 C44 C45 135.1(9) . . ?
C43 C44 CA3 73.2(4) . . ?
C45 C44 CA3 75.1(4) . . ?
C43 C44 K2 78.3(4) . . ?
C45 C44 K2 77.2(4) . . ?
CA3 C44 K2 100.5(3) . . ?
C43 C44 K4 122.0(5) . 1_545 ?
C45 C44 K4 83.6(4) . 1_545 ?
CA3 C44 K4 82.47(16) . 1_545 ?
K2 C44 K4 159.0(3) . 1_545 ?
C44 C45 C46 133.3(8) . . ?
C44 C45 CA3 74.5(4) . . ?
C46 C45 CA3 72.4(4) . . ?
C44 C45 K2 75.3(4) . . ?
C46 C45 K2 78.9(4) . . ?
CA3 C45 K2 99.7(3) . . ?
C44 C45 K4 71.4(4) . 1_545 ?
C46 C45 K4 131.4(4) . 1_545 ?
CA3 C45 K4 79.48(16) . 1_545 ?
K2 C45 K4 145.6(3) . 1_545 ?
C47 C46 C45 133.2(8) . . ?
C47 C46 CA3 73.8(4) . . ?
C45 C46 CA3 75.6(4) . . ?
C47 C46 K2 77.6(4) . . ?
C45 C46 K2 72.9(4) . . ?
CA3 C46 K2 98.7(3) . . ?
C46 C47 C48 133.9(8) . . ?
C46 C47 CA3 74.5(4) . . ?
C48 C47 CA3 75.4(4) . . ?
C46 C47 K2 75.4(4) . . ?
C48 C47 K2 75.2(4) . . ?
CA3 C47 K2 98.2(3) . . ?
C41 C48 C47 135.7(9) . . ?
C41 C48 CA3 76.3(5) . . ?
C47 C48 CA3 73.0(4) . . ?
C41 C48 K2 76.0(5) . . ?
C47 C48 K2 77.6(4) . . ?
CA3 C48 K2 98.2(3) . . ?
N2 K4 C23 125.13(12) 1_565 . ?
N2 K4 C22 133.67(13) 1_565 . ?
C23 K4 C22 27.32(15) . . ?
N2 K4 C24 124.63(13) 1_565 . ?
C23 K4 C24 27.41(14) . . ?
C22 K4 C24 51.64(14) . . ?
N2 K4 C17 131.56(13) 1_565 . ?
C23 K4 C17 51.69(14) . . ?
C22 K4 C17 69.21(13) . . ?
C24 K4 C17 27.09(14) . . ?
N2 K4 C21 147.74(14) 1_565 . ?
C23 K4 C21 51.62(15) . . ?
C22 K4 C21 27.46(15) . . ?
C24 K4 C21 68.77(14) . . ?
C17 K4 C21 75.00(14) . . ?
N2 K4 C18 143.81(14) 1_565 . ?
C23 K4 C18 69.37(13) . . ?
C22 K4 C18 75.91(13) . . ?
C24 K4 C18 51.24(14) . . ?
C17 K4 C18 26.95(15) . . ?
C21 K4 C18 68.38(15) . . ?
N2 K4 C19 157.39(13) 1_565 . ?
C23 K4 C19 75.34(12) . . ?
C22 K4 C19 68.84(13) . . ?
C24 K4 C19 68.10(14) . . ?
C17 K4 C19 50.43(15) . . ?
C21 K4 C19 50.68(16) . . ?
C18 K4 C19 26.53(17) . . ?
N2 K4 C20 160.03(14) 1_565 . ?
C23 K4 C20 68.59(14) . . ?
C22 K4 C20 51.16(15) . . ?
C24 K4 C20 74.57(13) . . ?
C17 K4 C20 67.79(15) . . ?
C21 K4 C20 26.57(16) . . ?
C18 K4 C20 50.54(16) . . ?
C19 K4 C20 26.74(16) . . ?
N2 K4 C44 81.03(16) 1_565 1_565 ?
C23 K4 C44 138.9(2) . 1_565 ?
C22 K4 C44 145.29(18) . 1_565 ?
C24 K4 C44 112.87(19) . 1_565 ?
C17 K4 C44 87.22(18) . 1_565 ?
C21 K4 C44 123.45(18) . 1_565 ?
C18 K4 C44 72.01(17) . 1_565 ?
C19 K4 C44 76.52(17) . 1_565 ?
C20 K4 C44 97.00(18) . 1_565 ?
N2 K4 C35 58.72(13) 1_565 1_565 ?
C23 K4 C35 116.66(15) . 1_565 ?
C22 K4 C35 97.59(14) . 1_565 ?
C24 K4 C35 143.18(15) . 1_565 ?
C17 K4 C35 166.71(14) . 1_565 ?
C21 K4 C35 92.60(15) . 1_565 ?
C18 K4 C35 150.85(17) . 1_565 ?
C19 K4 C35 124.52(16) . 1_565 ?
C20 K4 C35 103.12(15) . 1_565 ?
C44 K4 C35 103.92(19) 1_565 1_565 ?
N2 K4 C45 76.58(15) 1_565 1_565 ?
C23 K4 C45 156.61(16) . 1_565 ?
C22 K4 C45 143.31(18) . 1_565 ?
C24 K4 C45 135.65(18) . 1_565 ?
C17 K4 C45 108.70(17) . 1_565 ?
C21 K4 C45 115.89(19) . 1_565 ?
C18 K4 C45 87.84(16) . 1_565 ?
C19 K4 C45 81.89(16) . 1_565 ?
C20 K4 C45 93.18(18) . 1_565 ?
C44 K4 C45 25.0(2) 1_565 1_565 ?
C35 K4 C45 80.79(18) 1_565 1_565 ?
N1 SI1 C6 110.6(2) . . ?
N1 SI1 C7 113.7(2) . . ?
C6 SI1 C7 105.9(3) . . ?
N1 SI1 C8 114.0(2) . . ?
C6 SI1 C8 104.9(3) . . ?
C7 SI1 C8 107.2(3) . . ?
N1 SI1 K2 55.97(14) . . ?
C6 SI1 K2 73.40(17) . . ?
C7 SI1 K2 86.1(2) . . ?
C8 SI1 K2 166.36(18) . . ?
N1 SI1 CA1 34.32(13) . . ?
C6 SI1 CA1 86.11(19) . . ?
C7 SI1 CA1 146.4(2) . . ?
C8 SI1 CA1 99.45(18) . . ?
K2 SI1 CA1 67.03(3) . . ?
N1 SI2 C10 116.0(2) . . ?
N1 SI2 C9 109.6(2) . . ?
C10 SI2 C9 106.5(2) . . ?
N1 SI2 C11 113.7(2) . . ?
C10 SI2 C11 105.4(2) . . ?
C9 SI2 C11 104.8(2) . . ?
N1 SI2 CA1 41.88(13) . . ?
C10 SI2 CA1 130.63(18) . . ?
C9 SI2 CA1 67.72(16) . . ?
C11 SI2 CA1 123.72(16) . . ?
N1 SI2 K2 52.56(13) . . ?
C10 SI2 K2 143.12(18) . . ?
C9 SI2 K2 110.26(17) . . ?
C11 SI2 K2 62.97(16) . . ?
CA1 SI2 K2 68.18(3) . . ?
N2 SI3 C33 110.0(2) . . ?
N2 SI3 C35 112.1(2) . . ?
C33 SI3 C35 106.4(2) . . ?
N2 SI3 C34 115.9(2) . . ?
C33 SI3 C34 106.6(2) . . ?
C35 SI3 C34 105.4(3) . . ?
N2 SI3 CA3 39.14(13) . . ?
C33 SI3 CA3 74.34(15) . . ?
C35 SI3 CA3 108.53(18) . . ?
C34 SI3 CA3 144.3(2) . . ?
N2 SI3 K4 50.93(14) . 1_545 ?
C33 SI3 K4 130.22(16) . 1_545 ?
C35 SI3 K4 61.60(17) . 1_545 ?
C34 SI3 K4 123.20(19) . 1_545 ?
CA3 SI3 K4 66.49(3) . 1_545 ?
N2 SI4 C30 114.3(2) . . ?
N2 SI4 C32 108.3(2) . . ?
C30 SI4 C32 106.0(3) . . ?
N2 SI4 C31 114.5(2) . . ?
C30 SI4 C31 107.0(3) . . ?
C32 SI4 C31 106.2(3) . . ?
N2 SI4 CA3 40.55(14) . . ?
C30 SI4 CA3 105.29(17) . . ?
C32 SI4 CA3 73.66(17) . . ?
C31 SI4 CA3 146.28(19) . . ?
N2 SI4 K4 52.15(14) . 1_545 ?
C30 SI4 K4 165.91(17) . 1_545 ?
C32 SI4 K4 83.98(17) . 1_545 ?
C31 SI4 K4 78.95(18) . 1_545 ?
CA3 SI4 K4 67.43(3) . 1_545 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxs
_database_code_depnum_ccdc_archive 'CCDC 1839572'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_date             2017-04-03T10:42:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H80 K2 N4 Si8 Sr2, 4(C7 H8)'
_chemical_formula_sum            'C60 H112 K2 N4 Si8 Sr2'
_chemical_formula_weight         1367.69
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.1238(16)
_cell_length_b                   13.0381(19)
_cell_length_c                   14.895(2)
_cell_angle_alpha                113.384(5)
_cell_angle_beta                 104.800(5)
_cell_angle_gamma                92.236(5)
_cell_volume                     1892.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6915
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.64
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7451

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_number            30459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         24.921
_diffrn_reflns_theta_full        24.921
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             6495
_reflns_number_gt                4550
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²+9.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.2305
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.6754(8) 0.8002(7) 0.4577(6) 0.0240(18) Uani 1 d . .
H1A H 0.61166 0.73302 0.431185 0.036 Uiso 1 calc . .
H1B H 0.676521 0.822656 0.402371 0.036 Uiso 1 calc . .
H1C H 0.655149 0.862282 0.512743 0.036 Uiso 1 calc . .
C7 C 0.9479(9) 0.8953(7) 0.5391(7) 0.033(2) Uani 1 d . .
H2A H 0.915144 0.963777 0.574921 0.05 Uiso 1 calc . .
H2B H 0.957371 0.894734 0.475313 0.05 Uiso 1 calc . .
H2C H 1.029907 0.89434 0.582799 0.05 Uiso 1 calc . .
C13 C 0.5805(7) 1.0670(6) 0.6841(6) 0.0224(17) Uani 1 d . .
H3A H 0.635656 1.110726 0.753966 0.034 Uiso 1 calc . .
H3B H 0.524758 1.11528 0.663497 0.034 Uiso 1 calc . .
H3C H 0.631871 1.039971 0.637262 0.034 Uiso 1 calc . .
C11 C 0.3736(7) 0.8693(6) 0.5460(6) 0.0227(17) Uani 1 d . .
H4A H 0.422289 0.836849 0.497987 0.034 Uiso 1 calc . .
H4B H 0.326681 0.92411 0.528268 0.034 Uiso 1 calc . .
H4C H 0.314388 0.808842 0.541985 0.034 Uiso 1 calc . .
C15 C 0.6983(7) 0.7389(6) 0.8348(6) 0.0214(17) Uani 1 d . .
H6A H 0.652024 0.664543 0.78351 0.032 Uiso 1 calc . .
H6B H 0.717909 0.739716 0.903079 0.032 Uiso 1 calc . .
H6C H 0.776754 0.753938 0.820445 0.032 Uiso 1 calc . .
C16 C 0.6925(9) 0.9850(7) 0.9407(6) 0.031(2) Uani 1 d . .
H7A H 0.778453 0.995197 0.936771 0.046 Uiso 1 calc . .
H7B H 0.695244 0.98018 1.005223 0.046 Uiso 1 calc . .
H7C H 0.651973 1.049487 0.937882 0.046 Uiso 1 calc . .
C14 C 0.4560(9) 0.8122(8) 0.8605(7) 0.037(2) Uani 1 d . .
H8A H 0.402149 0.870669 0.864759 0.055 Uiso 1 calc . .
H8B H 0.481201 0.806749 0.92634 0.055 Uiso 1 calc . .
H8C H 0.409358 0.739222 0.806712 0.055 Uiso 1 calc . .
C12 C 0.3765(8) 1.0090(8) 0.7602(7) 0.033(2) Uani 1 d . .
H9A H 0.309742 0.950553 0.749863 0.05 Uiso 1 calc . .
H9B H 0.338731 1.066227 0.740048 0.05 Uiso 1 calc . .
H9C H 0.425983 1.044858 0.832565 0.05 Uiso 1 calc . .
C10 C 1.0442(7) 0.8342(7) 0.8089(6) 0.0241(18) Uani 1 d . .
H10A H 1.065305 0.901226 0.798033 0.036 Uiso 1 calc . .
H10B H 1.121307 0.815384 0.844235 0.036 Uiso 1 calc . .
H10C H 0.98626 0.849897 0.850739 0.036 Uiso 1 calc . .
C9 C 1.0977(7) 0.6775(8) 0.6213(7) 0.031(2) Uani 1 d . .
H11A H 1.068914 0.608272 0.557567 0.046 Uiso 1 calc . .
H11B H 1.16955 0.66637 0.668771 0.046 Uiso 1 calc . .
H11C H 1.123374 0.740367 0.606484 0.046 Uiso 1 calc . .
C8 C 0.9336(7) 0.5872(6) 0.7107(6) 0.0243(18) Uani 1 d . .
H12A H 0.867161 0.59969 0.744541 0.036 Uiso 1 calc . .
H12B H 1.010312 0.579683 0.756182 0.036 Uiso 1 calc . .
H12C H 0.906031 0.517819 0.647059 0.036 Uiso 1 calc . .
C36 C 0.0463(9) 0.1537(7) 0.9202(7) 0.035(2) Uani 1 d . .
H13 H 0.088277 0.120562 0.9634 0.042 Uiso 1 calc . .
C35 C 0.0826(8) 0.1459(7) 0.8371(8) 0.040(3) Uani 1 d . .
H14 H 0.152814 0.109863 0.82394 0.048 Uiso 1 calc . .
C34 C 0.0173(10) 0.1905(7) 0.7715(7) 0.041(3) Uani 1 d . .
H15 H 0.041423 0.18221 0.712538 0.049 Uiso 1 calc . .
C33 C -0.0811(8) 0.2461(7) 0.7911(6) 0.028(2) Uani 1 d . .
C32 C -0.1507(10) 0.2975(9) 0.7226(8) 0.054(3) Uani 1 d . .
H17A H -0.126697 0.380008 0.756665 0.08 Uiso 1 calc . .
H17B H -0.241637 0.277937 0.708465 0.08 Uiso 1 calc . .
H17C H -0.129143 0.268108 0.658094 0.08 Uiso 1 calc . .
C38 C -0.1167(7) 0.2557(6) 0.8765(6) 0.0237(18) Uani 1 d . .
H18 H -0.185489 0.293435 0.890999 0.028 Uiso 1 calc . .
C37 C -0.0520(9) 0.2105(7) 0.9401(6) 0.031(2) Uani 1 d . .
H19 H -0.075908 0.218723 0.999159 0.037 Uiso 1 calc . .
C6 C 0.8636(8) 0.6500(6) 0.3969(6) 0.0209(17) Uani 1 d . .
H20A H 0.951314 0.637866 0.415157 0.031 Uiso 1 calc . .
H20B H 0.847344 0.670513 0.338861 0.031 Uiso 1 calc . .
H20C H 0.807266 0.580279 0.378062 0.031 Uiso 1 calc . .
C2 C 0.3602(8) 0.5686(7) 0.4853(6) 0.0295(10) Uani 1 d . .
H21 H 0.288379 0.605036 0.478068 0.035 Uiso 1 calc . .
C3 C 0.4168(8) 0.5517(6) 0.4081(7) 0.0295(10) Uani 1 d . .
H22 H 0.372284 0.577152 0.359336 0.035 Uiso 1 calc . .
C4 C 0.5233(8) 0.5064(6) 0.3845(7) 0.0295(10) Uani 1 d . .
H23 H 0.53547 0.511388 0.325438 0.035 Uiso 1 calc . .
C1 C 0.3857(8) 0.5436(7) 0.5726(7) 0.0295(10) Uani 1 d . .
H24 H 0.326491 0.566574 0.609931 0.035 Uiso 1 calc . .
C25 C 0.4681(9) 0.3606(8) 0.8391(7) 0.041(2) Uani 1 d . .
H25A H 0.441781 0.282116 0.826036 0.061 Uiso 1 calc . .
H25B H 0.478538 0.363088 0.776601 0.061 Uiso 1 calc . .
H25C H 0.403737 0.406081 0.859992 0.061 Uiso 1 calc . .
C26 C 0.5910(8) 0.4076(7) 0.9231(6) 0.029(2) Uani 1 d . .
C27 C 0.6760(10) 0.4938(7) 0.9295(7) 0.039(2) Uani 1 d . .
H27 H 0.656504 0.523825 0.879874 0.047 Uiso 1 calc . .
C28 C 0.7887(10) 0.5359(8) 1.0078(8) 0.044(3) Uani 1 d . .
H28 H 0.846488 0.593582 1.010857 0.053 Uiso 1 calc . .
C29 C 0.8170(9) 0.4943(8) 1.0812(8) 0.042(2) Uani 1 d . .
H29 H 0.894003 0.523481 1.135025 0.05 Uiso 1 calc . .
C30 C 0.6227(9) 0.3666(7) 0.9971(7) 0.032(2) Uani 1 d . .
H30 H 0.56694 0.307051 0.993532 0.039 Uiso 1 calc . .
C31 C 0.7336(9) 0.4104(8) 1.0762(7) 0.036(2) Uani 1 d . .
H31 H 0.752308 0.382465 1.127333 0.043 Uiso 1 calc . .
N1 N 0.8370(5) 0.7404(5) 0.6117(4) 0.0115(12) Uani 1 d . .
N2 N 0.5755(6) 0.8566(5) 0.7153(5) 0.0170(13) Uani 1 d . .
SI1 Si 0.83498(19) 0.76690(16) 0.50907(15) 0.0149(5) Uani 1 d . .
SI2 Si 0.96665(18) 0.71073(16) 0.68081(15) 0.0157(5) Uani 1 d . .
SI4 Si 0.59971(19) 0.85030(17) 0.82962(14) 0.0164(5) Uani 1 d . .
SI3 Si 0.48287(19) 0.94214(16) 0.67914(15) 0.0157(5) Uani 1 d . .
SR1 Sr 0.61476(7) 0.66779(6) 0.59331(6) 0.0232(3) Uani 1 d . .
K1 K 0.82033(15) 0.96551(14) 0.74496(12) 0.0210(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C5 SI1 1.885(8) . ?
C5 SR1 3.300(8) . ?
C7 SI1 1.880(8) . ?
C7 K1 3.514(9) . ?
C13 SI3 1.888(8) . ?
C13 K1 3.112(8) . ?
C11 SI3 1.870(8) . ?
C15 SI4 1.868(8) . ?
C15 SR1 3.200(8) . ?
C16 SI4 1.889(8) . ?
C16 K1 3.485(8) . ?
C14 SI4 1.874(8) . ?
C12 SI3 1.895(8) . ?
C10 SI2 1.895(8) . ?
C10 K1 3.234(8) . ?
C9 SI2 1.872(8) . ?
C8 SI2 1.880(8) . ?
C36 C35 1.365(14) . ?
C36 C37 1.374(13) . ?
C36 K1 3.200(9) 1_445 ?
C35 C34 1.394(14) . ?
C35 K1 3.284(8) 1_445 ?
C34 C33 1.366(13) . ?
C34 K1 3.420(9) 1_445 ?
C33 C38 1.387(12) . ?
C33 C32 1.507(12) . ?
C33 K1 3.516(8) 1_445 ?
C38 C37 1.375(12) . ?
C38 K1 3.443(8) 1_445 ?
C37 K1 3.292(8) 1_445 ?
C6 SI1 1.872(7) . ?
C2 C3 1.395(12) . ?
C2 C1 1.426(12) . ?
C2 SR1 2.831(8) . ?
C2 SR1 2.884(8) 2_666 ?
C3 C4 1.407(12) . ?
C3 SR1 2.841(8) . ?
C3 SR1 2.861(8) 2_666 ?
C4 C1 1.382(12) 2_666 ?
C4 SR1 2.856(8) . ?
C4 SR1 2.865(8) 2_666 ?
C1 C4 1.382(12) 2_666 ?
C1 SR1 2.845(8) . ?
C1 SR1 2.879(8) 2_666 ?
C25 C26 1.504(13) . ?
C26 C30 1.382(12) . ?
C26 C27 1.397(13) . ?
C27 C28 1.387(14) . ?
C28 C29 1.376(14) . ?
C29 C31 1.372(14) . ?
C30 C31 1.380(13) . ?
N1 SI1 1.691(6) . ?
N1 SI2 1.700(6) . ?
N1 SR1 2.520(6) . ?
N1 K1 2.863(6) . ?
N2 SI4 1.691(6) . ?
N2 SI3 1.696(6) . ?
N2 SR1 2.548(6) . ?
N2 K1 2.866(6) . ?
SI1 SR1 3.443(2) . ?
SI1 K1 3.490(3) . ?
SI2 K1 3.646(3) . ?
SI2 SR1 3.739(2) . ?
SI4 SR1 3.430(2) . ?
SI4 K1 3.559(3) . ?
SI3 K1 3.597(3) . ?
SI3 SR1 3.784(2) . ?
SR1 C3 2.861(8) 2_666 ?
SR1 C4 2.865(8) 2_666 ?
SR1 C1 2.879(8) 2_666 ?
SR1 C2 2.884(8) 2_666 ?
K1 C36 3.200(9) 1_665 ?
K1 C35 3.284(9) 1_665 ?
K1 C37 3.292(8) 1_665 ?
K1 C34 3.420(9) 1_665 ?
K1 C38 3.443(8) 1_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
SI1 C5 SR1 78.0(2) . . ?
SI1 C7 K1 73.7(3) . . ?
SI3 C13 K1 88.5(3) . . ?
SI4 C15 SR1 80.5(3) . . ?
SI4 C16 K1 76.6(3) . . ?
SI2 C10 K1 86.5(3) . . ?
C35 C36 C37 118.7(8) . . ?
C35 C36 K1 81.4(5) . 1_445 ?
C37 C36 K1 81.6(5) . 1_445 ?
C36 C35 C34 120.3(8) . . ?
C36 C35 K1 74.4(5) . 1_445 ?
C34 C35 K1 83.5(5) . 1_445 ?
C33 C34 C35 120.7(8) . . ?
C33 C34 K1 82.6(5) . 1_445 ?
C35 C34 K1 72.6(5) . 1_445 ?
C34 C33 C38 119.0(8) . . ?
C34 C33 C32 121.5(9) . . ?
C38 C33 C32 119.6(9) . . ?
C34 C33 K1 74.7(5) . 1_445 ?
C38 C33 K1 75.6(4) . 1_445 ?
C32 C33 K1 120.7(5) . 1_445 ?
C37 C38 C33 119.7(8) . . ?
C37 C38 K1 72.1(5) . 1_445 ?
C33 C38 K1 81.5(5) . 1_445 ?
C36 C37 C38 121.5(8) . . ?
C36 C37 K1 74.0(5) . 1_445 ?
C38 C37 K1 84.5(5) . 1_445 ?
C3 C2 C1 134.6(9) . . ?
C3 C2 SR1 76.2(5) . . ?
C1 C2 SR1 76.0(5) . . ?
C3 C2 SR1 75.0(5) . 2_666 ?
C1 C2 SR1 75.5(5) . 2_666 ?
SR1 C2 SR1 100.3(3) . 2_666 ?
C2 C3 C4 135.8(9) . . ?
C2 C3 SR1 75.3(5) . . ?
C4 C3 SR1 76.3(5) . . ?
C2 C3 SR1 76.9(5) . 2_666 ?
C4 C3 SR1 75.9(5) . 2_666 ?
SR1 C3 SR1 100.6(3) . 2_666 ?
C1 C4 C3 134.8(9) 2_666 . ?
C1 C4 SR1 77.0(5) 2_666 . ?
C3 C4 SR1 75.1(5) . . ?
C1 C4 SR1 75.2(5) 2_666 2_666 ?
C3 C4 SR1 75.6(5) . 2_666 ?
SR1 C4 SR1 100.1(3) . 2_666 ?
C4 C1 C2 134.7(9) 2_666 . ?
C4 C1 SR1 76.8(5) 2_666 . ?
C2 C1 SR1 74.9(5) . . ?
C4 C1 SR1 75.1(5) 2_666 2_666 ?
C2 C1 SR1 75.8(5) . 2_666 ?
SR1 C1 SR1 100.0(3) . 2_666 ?
C30 C26 C27 117.9(8) . . ?
C30 C26 C25 120.5(8) . . ?
C27 C26 C25 121.6(8) . . ?
C28 C27 C26 120.6(8) . . ?
C29 C28 C27 120.2(9) . . ?
C31 C29 C28 119.7(9) . . ?
C31 C30 C26 121.3(8) . . ?
C29 C31 C30 120.3(9) . . ?
SI1 N1 SI2 123.0(3) . . ?
SI1 N1 SR1 108.1(3) . . ?
SI2 N1 SR1 123.6(3) . . ?
SI1 N1 K1 96.7(2) . . ?
SI2 N1 K1 103.1(2) . . ?
SR1 N1 K1 92.23(17) . . ?
SI4 N2 SI3 123.6(4) . . ?
SI4 N2 SR1 106.3(3) . . ?
SI3 N2 SR1 125.0(3) . . ?
SI4 N2 K1 99.5(3) . . ?
SI3 N2 K1 101.0(3) . . ?
SR1 N2 K1 91.59(18) . . ?
N1 SI1 C6 116.9(3) . . ?
N1 SI1 C7 114.1(4) . . ?
C6 SI1 C7 105.9(4) . . ?
N1 SI1 C5 109.3(3) . . ?
C6 SI1 C5 105.3(4) . . ?
C7 SI1 C5 104.2(4) . . ?
N1 SI1 SR1 44.1(2) . . ?
C6 SI1 SR1 110.7(2) . . ?
C7 SI1 SR1 143.2(3) . . ?
C5 SI1 SR1 69.6(2) . . ?
N1 SI1 K1 54.57(19) . . ?
C6 SI1 K1 169.5(3) . . ?
C7 SI1 K1 75.1(3) . . ?
C5 SI1 K1 84.3(2) . . ?
SR1 SI1 K1 68.19(5) . . ?
N1 SI2 C9 115.9(3) . . ?
N1 SI2 C8 113.9(3) . . ?
C9 SI2 C8 104.6(4) . . ?
N1 SI2 C10 112.2(3) . . ?
C9 SI2 C10 103.5(4) . . ?
C8 SI2 C10 105.7(4) . . ?
N1 SI2 K1 49.89(19) . . ?
C9 SI2 K1 128.7(3) . . ?
C8 SI2 K1 126.5(3) . . ?
C10 SI2 K1 62.3(2) . . ?
N1 SI2 SR1 34.15(19) . . ?
C9 SI2 SR1 137.6(3) . . ?
C8 SI2 SR1 81.0(2) . . ?
C10 SI2 SR1 115.5(3) . . ?
K1 SI2 SR1 63.50(4) . . ?
N2 SI4 C15 109.7(3) . . ?
N2 SI4 C14 116.4(4) . . ?
C15 SI4 C14 104.6(4) . . ?
N2 SI4 C16 112.9(3) . . ?
C15 SI4 C16 104.6(4) . . ?
C14 SI4 C16 107.6(4) . . ?
N2 SI4 SR1 45.5(2) . . ?
C15 SI4 SR1 67.0(2) . . ?
C14 SI4 SR1 113.6(3) . . ?
C16 SI4 SR1 138.8(3) . . ?
N2 SI4 K1 52.6(2) . . ?
C15 SI4 K1 89.8(3) . . ?
C14 SI4 K1 164.8(3) . . ?
C16 SI4 K1 72.3(3) . . ?
SR1 SI4 K1 67.55(5) . . ?
N2 SI3 C11 113.4(3) . . ?
N2 SI3 C13 111.2(3) . . ?
C11 SI3 C13 106.7(4) . . ?
N2 SI3 C12 116.5(3) . . ?
C11 SI3 C12 104.2(4) . . ?
C13 SI3 C12 103.9(4) . . ?
N2 SI3 K1 51.5(2) . . ?
C11 SI3 K1 124.7(3) . . ?
C13 SI3 K1 59.9(2) . . ?
C12 SI3 K1 130.8(3) . . ?
N2 SI3 SR1 33.5(2) . . ?
C11 SI3 SR1 81.2(2) . . ?
C13 SI3 SR1 114.9(2) . . ?
C12 SI3 SR1 137.6(3) . . ?
K1 SI3 SR1 63.49(4) . . ?
N1 SR1 N2 94.83(19) . . ?
N1 SR1 C2 155.2(2) . . ?
N2 SR1 C2 97.8(2) . . ?
N1 SR1 C3 127.0(2) . . ?
N2 SR1 C3 115.3(2) . . ?
C2 SR1 C3 28.5(2) . . ?
N1 SR1 C1 167.7(2) . . ?
N2 SR1 C1 94.8(2) . . ?
C2 SR1 C1 29.1(2) . . ?
C3 SR1 C1 54.5(2) . . ?
N1 SR1 C4 103.5(2) . . ?
N2 SR1 C4 140.8(2) . . ?
C2 SR1 C4 54.3(2) . . ?
C3 SR1 C4 28.6(2) . . ?
C1 SR1 C4 73.4(2) . . ?
N1 SR1 C3 114.0(2) . 2_666 ?
N2 SR1 C3 130.2(2) . 2_666 ?
C2 SR1 C3 72.8(2) . 2_666 ?
C3 SR1 C3 79.4(3) . 2_666 ?
C1 SR1 C3 53.6(2) . 2_666 ?
C4 SR1 C3 72.4(2) . 2_666 ?
N1 SR1 C4 140.3(2) . 2_666 ?
N2 SR1 C4 107.1(2) . 2_666 ?
C2 SR1 C4 54.1(3) . 2_666 ?
C3 SR1 C4 72.6(2) . 2_666 ?
C1 SR1 C4 28.0(2) . 2_666 ?
C4 SR1 C4 79.9(3) . 2_666 ?
C3 SR1 C4 28.4(2) 2_666 2_666 ?
N1 SR1 C1 91.9(2) . 2_666 ?
N2 SR1 C1 168.6(2) . 2_666 ?
C2 SR1 C1 72.6(2) . 2_666 ?
C3 SR1 C1 53.5(2) . 2_666 ?
C1 SR1 C1 80.0(3) . 2_666 ?
C4 SR1 C1 27.9(2) . 2_666 ?
C3 SR1 C1 53.9(2) 2_666 2_666 ?
C4 SR1 C1 72.7(2) 2_666 2_666 ?
N1 SR1 C2 96.1(2) . 2_666 ?
N2 SR1 C2 157.9(2) . 2_666 ?
C2 SR1 C2 79.7(3) . 2_666 ?
C3 SR1 C2 72.3(2) . 2_666 ?
C1 SR1 C2 72.4(2) . 2_666 ?
C4 SR1 C2 53.7(2) . 2_666 ?
C3 SR1 C2 28.1(2) 2_666 2_666 ?
C4 SR1 C2 53.7(2) 2_666 2_666 ?
C1 SR1 C2 28.7(2) 2_666 2_666 ?
N1 SR1 C15 88.24(19) . . ?
N2 SR1 C15 59.61(19) . . ?
C2 SR1 C15 116.5(2) . . ?
C3 SR1 C15 144.3(2) . . ?
C1 SR1 C15 89.9(2) . . ?
C4 SR1 C15 153.1(2) . . ?
C3 SR1 C15 80.7(2) 2_666 . ?
C4 SR1 C15 75.8(2) 2_666 . ?
C1 SR1 C15 129.9(2) 2_666 . ?
C2 SR1 C15 101.6(2) 2_666 . ?
N1 SR1 C5 58.40(19) . . ?
N2 SR1 C5 86.99(19) . . ?
C2 SR1 C5 101.0(2) . . ?
C3 SR1 C5 79.7(2) . . ?
C1 SR1 C5 130.0(2) . . ?
C4 SR1 C5 74.3(2) . . ?
C3 SR1 C5 142.5(2) 2_666 . ?
C4 SR1 C5 152.1(2) 2_666 . ?
C1 SR1 C5 88.7(2) 2_666 . ?
C2 SR1 C5 115.0(2) 2_666 . ?
C15 SR1 C5 131.4(2) . . ?
N1 K1 N2 81.27(17) . . ?
N1 K1 C13 118.26(19) . . ?
N2 K1 C13 59.19(19) . . ?
N1 K1 C36 127.1(2) . 1_665 ?
N2 K1 C36 140.6(2) . 1_665 ?
C13 K1 C36 112.6(2) . 1_665 ?
N1 K1 C10 58.24(18) . . ?
N2 K1 C10 113.11(19) . . ?
C13 K1 C10 172.3(2) . . ?
C36 K1 C10 72.9(2) 1_665 . ?
N1 K1 C35 114.5(2) . 1_665 ?
N2 K1 C35 163.2(2) . 1_665 ?
C13 K1 C35 113.6(2) . 1_665 ?
C36 K1 C35 24.3(2) 1_665 1_665 ?
C10 K1 C35 73.7(2) . 1_665 ?
N1 K1 C37 151.2(2) . 1_665 ?
N2 K1 C37 121.2(2) . 1_665 ?
C13 K1 C37 90.0(2) . 1_665 ?
C36 K1 C37 24.4(2) 1_665 1_665 ?
C10 K1 C37 94.3(2) . 1_665 ?
C35 K1 C37 42.0(2) 1_665 1_665 ?
N1 K1 C34 120.0(2) . 1_665 ?
N2 K1 C34 151.5(2) . 1_665 ?
C13 K1 C34 92.7(2) . 1_665 ?
C36 K1 C34 42.2(2) 1_665 1_665 ?
C10 K1 C34 94.9(2) . 1_665 ?
C35 K1 C34 23.9(2) 1_665 1_665 ?
C37 K1 C34 48.0(2) 1_665 1_665 ?
N1 K1 C38 160.43(19) . 1_665 ?
N2 K1 C38 117.10(19) . 1_665 ?
C13 K1 C38 70.6(2) . 1_665 ?
C36 K1 C38 42.1(2) 1_665 1_665 ?
C10 K1 C38 115.00(19) . 1_665 ?
C35 K1 C38 48.2(2) 1_665 1_665 ?
C37 K1 C38 23.4(2) 1_665 1_665 ?
C34 K1 C38 40.4(2) 1_665 1_665 ?
N1 K1 C16 115.05(18) . . ?
N2 K1 C16 55.02(19) . . ?
C13 K1 C16 80.4(2) . . ?
C36 K1 C16 86.2(2) 1_665 . ?
C10 K1 C16 94.8(2) . . ?
C35 K1 C16 110.4(2) 1_665 . ?
C37 K1 C16 72.6(2) 1_665 . ?
C34 K1 C16 120.2(2) 1_665 . ?
C38 K1 C16 82.8(2) 1_665 . ?
N1 K1 SI1 28.76(11) . . ?
N2 K1 SI1 91.94(13) . . ?
C13 K1 SI1 102.75(16) . . ?
C36 K1 SI1 126.39(19) 1_665 . ?
C10 K1 SI1 76.98(14) . . ?
C35 K1 SI1 104.69(18) 1_665 . ?
C37 K1 SI1 146.09(17) 1_665 . ?
C34 K1 SI1 99.54(15) 1_665 . ?
C38 K1 SI1 136.28(15) 1_665 . ?
C16 K1 SI1 140.06(15) . . ?
N1 K1 C7 54.95(18) . . ?
N2 K1 C7 120.35(19) . . ?
C13 K1 C7 105.2(2) . . ?
C36 K1 C7 99.1(2) 1_665 . ?
C10 K1 C7 78.7(2) . . ?
C35 K1 C7 75.4(2) 1_665 . ?
C37 K1 C7 115.3(2) 1_665 . ?
C34 K1 C7 68.5(2) 1_665 . ?
C38 K1 C7 106.9(2) 1_665 . ?
C16 K1 C7 169.9(2) . . ?
SI1 K1 C7 31.14(13) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1839569'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
#==============================================================================


_cell_length_a                   14.7841(6)
_cell_length_b                   10.8936(4)
_cell_length_c                   15.0864(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.6300(10)
_cell_angle_gamma                90
_cell_volume                     2361.27(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C20 H14 Ca2 K1 Si4 
# Dc =      1.37 Fooo =    996.00 Mu =      8.65 M =    485.93
# Found Formula = C21 H34 Ca1 K1 N1 Si2 
# Dc =      1.23 FOOO =    936.00 Mu =      5.49 M =    435.86

_chemical_formula_sum            'C21 H34 Ca1 K1 N1 Si2'
_chemical_formula_moiety         'C21 H34 Ca1 K1 N1 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         435.86


_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.549

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            49750
_reflns_number_total             5896
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5896 
# Theoretical number of reflections is about 12534 


_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         29.176
_diffrn_measured_fraction_theta_max 0.923

_diffrn_reflns_theta_full        25.091
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.10
_refine_diff_density_max         1.84


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     0
_refine_ls_number_parameters     235
_oxford_refine_ls_R_factor_ref   0.0501
_refine_ls_wR_factor_ref         0.0504
_refine_ls_goodness_of_fit_ref   1.0556
_refine_ls_shift/su_max          0.0005481
_refine_ls_shift/su_mean         0.0000346


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5875
_refine_ls_R_factor_all          0.0829
_refine_ls_wR_factor_all         0.0949

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4432
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_gt          0.0532

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.200 0.105 0.687E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ca1 Ca 0.77802(3) 0.31658(5) 0.25909(3) 0.0167 1.0000 Uani . . . . . .
N1 N 0.93108(14) 0.30359(19) 0.24155(14) 0.0165 1.0000 Uani . . . . . .
Si2 Si 0.94462(5) 0.34395(6) 0.13634(5) 0.0169 1.0000 Uani . . . . . .
C4 C 0.8335(2) 0.3093(3) 0.04966(18) 0.0257 1.0000 Uani . . . . . .
C5 C 0.9726(2) 0.5102(3) 0.1241(2) 0.0318 1.0000 Uani . . . . . .
C6 C 1.0374(2) 0.2545(3) 0.0969(2) 0.0302 1.0000 Uani . . . . . .
Si1 Si 1.00761(5) 0.33014(7) 0.34328(5) 0.0195 1.0000 Uani . . . . . .
C8 C 0.9520(2) 0.2777(3) 0.43694(18) 0.0291 1.0000 Uani . . . . . .
C9 C 1.0422(2) 0.4958(3) 0.3667(2) 0.0323 1.0000 Uani . . . . . .
C10 C 1.1201(2) 0.2435(4) 0.3602(2) 0.0405 1.0000 Uani . . . . . .
C11 C 0.7150(2) 0.5319(3) 0.1842(2) 0.0316 1.0000 Uani . . . . . .
C12 C 0.7633(2) 0.5599(3) 0.2740(2) 0.0315 1.0000 Uani . . . . . .
C13 C 0.7612(2) 0.5153(3) 0.3617(2) 0.0306 1.0000 Uani . . . . . .
C14 C 0.7122(2) 0.4233(3) 0.39468(19) 0.0311 1.0000 Uani . . . . . .
C15 C 0.6465(2) 0.3346(3) 0.3555(2) 0.0281 1.0000 Uani . . . . . .
C16 C 0.59908(19) 0.3052(3) 0.2656(2) 0.0276 1.0000 Uani . . . . . .
C17 C 0.59789(19) 0.3532(3) 0.1787(2) 0.0277 1.0000 Uani . . . . . .
C18 C 0.6449(2) 0.4481(3) 0.14455(18) 0.0282 1.0000 Uani . . . . . .
K1 K 0.53181(6) 0.55082(6) 0.27609(5) 0.0338 1.0000 Uani . . . . . .
C20 C 0.2773(3) 0.3792(4) 0.0781(2) 0.0418 1.0000 Uani . . . . . .
C21 C 0.3001(2) 0.3964(3) 0.1799(2) 0.0265 1.0000 Uani . . . . . .
C22 C 0.2636(2) 0.4957(3) 0.2192(2) 0.0301 1.0000 Uani . . . . . .
C23 C 0.2866(2) 0.5142(3) 0.3128(2) 0.0327 1.0000 Uani . . . . . .
C24 C 0.3463(2) 0.4332(3) 0.3693(2) 0.0305 1.0000 Uani . . . . . .
C25 C 0.3820(2) 0.3346(3) 0.3316(2) 0.0288 1.0000 Uani . . . . . .
C26 C 0.35941(19) 0.3167(3) 0.2381(2) 0.0270 1.0000 Uani . . . . . .
H41 H 0.8398 0.3315 -0.0093 0.0323 1.0000 Uiso . . . . . .
H42 H 0.8199 0.2241 0.0509 0.0323 1.0000 Uiso . . . . . .
H43 H 0.7837 0.3550 0.0639 0.0323 1.0000 Uiso . . . . . .
H51 H 0.9796 0.5258 0.0639 0.0407 1.0000 Uiso . . . . . .
H52 H 1.0294 0.5308 0.1666 0.0407 1.0000 Uiso . . . . . .
H53 H 0.9240 0.5604 0.1357 0.0407 1.0000 Uiso . . . . . .
H61 H 1.0418 0.2818 0.0380 0.0383 1.0000 Uiso . . . . . .
H62 H 1.0966 0.2662 0.1385 0.0383 1.0000 Uiso . . . . . .
H63 H 1.0231 0.1691 0.0939 0.0383 1.0000 Uiso . . . . . .
H81 H 0.9927 0.2910 0.4949 0.0359 1.0000 Uiso . . . . . .
H82 H 0.9376 0.1920 0.4302 0.0359 1.0000 Uiso . . . . . .
H83 H 0.8954 0.3218 0.4338 0.0359 1.0000 Uiso . . . . . .
H91 H 1.0855 0.5026 0.4239 0.0408 1.0000 Uiso . . . . . .
H92 H 1.0714 0.5249 0.3200 0.0408 1.0000 Uiso . . . . . .
H93 H 0.9892 0.5441 0.3662 0.0408 1.0000 Uiso . . . . . .
H101 H 1.1590 0.2619 0.4181 0.0511 1.0000 Uiso . . . . . .
H102 H 1.1507 0.2637 0.3136 0.0511 1.0000 Uiso . . . . . .
H103 H 1.1073 0.1566 0.3575 0.0511 1.0000 Uiso . . . . . .
H111 H 0.7498 0.5584 0.1413 0.0393 1.0000 Uiso . . . . . .
H121 H 0.8208 0.5997 0.2746 0.0383 1.0000 Uiso . . . . . .
H131 H 0.8181 0.5324 0.4044 0.0378 1.0000 Uiso . . . . . .
H141 H 0.7473 0.3963 0.4532 0.0380 1.0000 Uiso . . . . . .
H151 H 0.6483 0.2655 0.3953 0.0359 1.0000 Uiso . . . . . .
H161 H 0.5770 0.2222 0.2613 0.0336 1.0000 Uiso . . . . . .
H171 H 0.5762 0.2930 0.1325 0.0359 1.0000 Uiso . . . . . .
H181 H 0.6460 0.4327 0.0821 0.0336 1.0000 Uiso . . . . . .
H201 H 0.3084 0.3075 0.0631 0.0534 1.0000 Uiso . . . . . .
H202 H 0.2978 0.4483 0.0494 0.0534 1.0000 Uiso . . . . . .
H203 H 0.2122 0.3691 0.0553 0.0534 1.0000 Uiso . . . . . .
H221 H 0.2218 0.5513 0.1807 0.0375 1.0000 Uiso . . . . . .
H231 H 0.2613 0.5824 0.3387 0.0396 1.0000 Uiso . . . . . .
H241 H 0.3622 0.4470 0.4338 0.0382 1.0000 Uiso . . . . . .
H251 H 0.4232 0.2781 0.3705 0.0355 1.0000 Uiso . . . . . .
H261 H 0.3853 0.2480 0.2121 0.0336 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10185(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 . C12 3_645 2.880(3) yes
Ca1 . N1 . 2.344(2) yes
Ca1 . Si2 . 3.4256(9) yes
Ca1 . C11 . 2.674(3) yes
Ca1 . C12 . 2.674(3) yes
Ca1 . C13 . 2.707(3) yes
Ca1 . C14 . 2.724(3) yes
Ca1 . C15 . 2.696(3) yes
Ca1 . C16 . 2.673(3) yes
Ca1 . C17 . 2.683(3) yes
Ca1 . C18 . 2.703(3) yes
N1 . Si2 . 1.704(2) yes
N1 . Si1 . 1.703(2) yes
Si2 . C4 . 1.881(3) yes
Si2 . C5 . 1.877(3) yes
Si2 . C6 . 1.889(3) yes
C4 . H41 . 0.947 no
C4 . H42 . 0.950 no
C4 . H43 . 0.955 no
C5 . H51 . 0.952 no
C5 . H52 . 0.955 no
C5 . H53 . 0.951 no
C6 . H61 . 0.953 no
C6 . H62 . 0.958 no
C6 . H63 . 0.953 no
Si1 . C8 . 1.883(3) yes
Si1 . C9 . 1.887(3) yes
Si1 . C10 . 1.876(3) yes
C8 . H81 . 0.949 no
C8 . H82 . 0.958 no
C8 . H83 . 0.956 no
C9 . H91 . 0.949 no
C9 . H92 . 0.962 no
C9 . H93 . 0.943 no
C10 . H101 . 0.948 no
C10 . H102 . 0.946 no
C10 . H103 . 0.964 no
C11 . C12 . 1.408(5) yes
C11 . C18 . 1.405(5) yes
C11 . H111 . 0.960 no
C12 . C13 . 1.416(5) yes
C12 . H121 . 0.953 no
C13 . C14 . 1.395(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.400(5) yes
C14 . H141 . 0.959 no
C15 . C16 . 1.408(4) yes
C15 . H151 . 0.959 no
C16 . C17 . 1.408(4) yes
C16 . H161 . 0.958 no
C17 . C18 . 1.409(5) yes
C17 . H171 . 0.956 no
C18 . H181 . 0.961 no
C20 . C21 . 1.504(4) yes
C20 . H201 . 0.960 no
C20 . H202 . 0.954 no
C20 . H203 . 0.948 no
C21 . C22 . 1.402(4) yes
C21 . C26 . 1.390(4) yes
C22 . C23 . 1.387(5) yes
C22 . H221 . 0.958 no
C23 . C24 . 1.389(5) yes
C23 . H231 . 0.956 no
C24 . C25 . 1.377(4) yes
C24 . H241 . 0.957 no
C25 . C26 . 1.385(4) yes
C25 . H251 . 0.963 no
C26 . H261 . 0.964 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 3_645 Ca1 . N1 . 95.31(8) yes
C12 3_645 Ca1 . Si2 . 98.08(7) yes
N1 . Ca1 . Si2 . 26.86(5) yes
C12 3_645 Ca1 . C11 . 137.72(10) yes
N1 . Ca1 . C11 . 104.74(9) yes
Si2 . Ca1 . C11 . 85.31(6) yes
C12 3_645 Ca1 . C12 . 163.52(2) yes
N1 . Ca1 . C12 . 99.76(9) yes
Si2 . Ca1 . C12 . 92.45(7) yes
C11 . Ca1 . C12 . 30.54(11) yes
C12 3_645 Ca1 . C13 . 146.25(10) yes
N1 . Ca1 . C13 . 109.53(9) yes
Si2 . Ca1 . C13 . 114.47(8) yes
C11 . Ca1 . C13 . 58.00(10) yes
C12 . Ca1 . C13 . 30.50(11) yes
C12 3_645 Ca1 . C14 . 116.50(10) yes
N1 . Ca1 . C14 . 129.48(9) yes
Si2 . Ca1 . C14 . 142.97(8) yes
C11 . Ca1 . C14 . 78.02(10) yes
C12 . Ca1 . C14 . 57.50(10) yes
C12 3_645 Ca1 . C15 . 90.80(10) yes
N1 . Ca1 . C15 . 154.66(8) yes
Si2 . Ca1 . C15 . 170.84(7) yes
C11 . Ca1 . C15 . 86.59(9) yes
C12 . Ca1 . C15 . 78.39(10) yes
C12 3_645 Ca1 . C16 . 77.91(9) yes
N1 . Ca1 . C16 . 172.55(9) yes
Si2 . Ca1 . C16 . 150.21(7) yes
C11 . Ca1 . C16 . 78.88(9) yes
C12 . Ca1 . C16 . 86.65(9) yes
C12 3_645 Ca1 . C17 . 85.35(9) yes
N1 . Ca1 . C17 . 147.13(9) yes
Si2 . Ca1 . C17 . 120.42(7) yes
C11 . Ca1 . C17 . 57.92(10) yes
C12 . Ca1 . C17 . 78.37(9) yes
C12 3_645 Ca1 . C18 . 108.11(10) yes
N1 . Ca1 . C18 . 122.45(8) yes
Si2 . Ca1 . C18 . 96.66(6) yes
C11 . Ca1 . C18 . 30.29(11) yes
C12 . Ca1 . C18 . 57.79(10) yes
C13 . Ca1 . C14 . 29.76(10) yes
C13 . Ca1 . C15 . 57.19(10) yes
C14 . Ca1 . C15 . 29.92(10) yes
C13 . Ca1 . C16 . 77.92(9) yes
C14 . Ca1 . C16 . 57.34(10) yes
C15 . Ca1 . C16 . 30.40(9) yes
C13 . Ca1 . C17 . 85.64(9) yes
C14 . Ca1 . C17 . 77.50(9) yes
C15 . Ca1 . C17 . 57.82(9) yes
C16 . Ca1 . C17 . 30.47(9) yes
C13 . Ca1 . C18 . 77.90(9) yes
C14 . Ca1 . C18 . 85.34(8) yes
C15 . Ca1 . C18 . 78.30(9) yes
C16 . Ca1 . C18 . 58.03(10) yes
C17 . Ca1 . C18 . 30.33(10) yes
Ca1 . N1 . Si2 . 114.72(10) yes
Ca1 . N1 . Si1 . 110.00(10) yes
Si2 . N1 . Si1 . 126.64(13) yes
N1 . Si2 . Ca1 . 38.43(7) yes
N1 . Si2 . C4 . 108.72(12) yes
Ca1 . Si2 . C4 . 74.76(9) yes
N1 . Si2 . C5 . 114.71(12) yes
Ca1 . Si2 . C5 . 109.93(10) yes
C4 . Si2 . C5 . 107.59(14) yes
N1 . Si2 . C6 . 114.46(12) yes
Ca1 . Si2 . C6 . 142.51(10) yes
C4 . Si2 . C6 . 104.90(14) yes
C5 . Si2 . C6 . 105.84(15) yes
Si2 . C4 . H41 . 109.8 no
Si2 . C4 . H42 . 109.7 no
H41 . C4 . H42 . 109.7 no
Si2 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 109.3 no
H42 . C4 . H43 . 109.0 no
Si2 . C5 . H51 . 110.0 no
Si2 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 108.8 no
Si2 . C5 . H53 . 110.0 no
H51 . C5 . H53 . 109.2 no
H52 . C5 . H53 . 108.9 no
Si2 . C6 . H61 . 110.3 no
Si2 . C6 . H62 . 110.1 no
H61 . C6 . H62 . 108.6 no
Si2 . C6 . H63 . 110.3 no
H61 . C6 . H63 . 108.9 no
H62 . C6 . H63 . 108.6 no
N1 . Si1 . C8 . 108.05(12) yes
N1 . Si1 . C9 . 115.10(13) yes
C8 . Si1 . C9 . 107.27(14) yes
N1 . Si1 . C10 . 114.59(13) yes
C8 . Si1 . C10 . 105.98(16) yes
C9 . Si1 . C10 . 105.27(16) yes
Si1 . C8 . H81 . 110.5 no
Si1 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 108.9 no
Si1 . C8 . H83 . 110.0 no
H81 . C8 . H83 . 109.1 no
H82 . C8 . H83 . 108.3 no
Si1 . C9 . H91 . 109.8 no
Si1 . C9 . H92 . 109.1 no
H91 . C9 . H92 . 108.5 no
Si1 . C9 . H93 . 110.1 no
H91 . C9 . H93 . 110.2 no
H92 . C9 . H93 . 109.1 no
Si1 . C10 . H101 . 110.2 no
Si1 . C10 . H102 . 110.3 no
H101 . C10 . H102 . 110.0 no
Si1 . C10 . H103 . 109.3 no
H101 . C10 . H103 . 108.5 no
H102 . C10 . H103 . 108.6 no
Ca1 . C11 . C12 . 74.71(16) yes
Ca1 . C11 . C18 . 75.99(16) yes
C12 . C11 . C18 . 134.9(3) yes
Ca1 . C11 . H111 . 111.1 no
C12 . C11 . H111 . 110.7 no
C18 . C11 . H111 . 111.5 no
C11 . C12 . Ca1 . 74.76(17) yes
C11 . C12 . Ca1 3_655 90.26(18) yes
Ca1 . C12 . Ca1 3_655 165.01(14) yes
C11 . C12 . C13 . 135.0(3) yes
Ca1 . C12 . C13 . 76.04(16) yes
Ca1 3_655 C12 . C13 . 116.4(2) yes
C11 . C12 . H121 . 110.8 no
Ca1 . C12 . H121 . 111.2 no
Ca1 3_655 C12 . H121 . 73.3 no
C13 . C12 . H121 . 111.3 no
C12 . C13 . Ca1 . 73.45(17) yes
C12 . C13 . C14 . 135.0(3) yes
Ca1 . C13 . C14 . 75.81(17) yes
C12 . C13 . H131 . 110.8 no
Ca1 . C13 . H131 . 111.0 no
C14 . C13 . H131 . 110.5 no
C13 . C14 . Ca1 . 74.42(17) yes
C13 . C14 . C15 . 135.4(3) yes
Ca1 . C14 . C15 . 73.91(16) yes
C13 . C14 . H141 . 109.6 no
Ca1 . C14 . H141 . 110.4 no
C15 . C14 . H141 . 110.4 no
C14 . C15 . Ca1 . 76.17(17) yes
C14 . C15 . C16 . 134.6(3) yes
Ca1 . C15 . C16 . 73.92(16) yes
C14 . C15 . H151 . 111.3 no
Ca1 . C15 . H151 . 111.3 no
C16 . C15 . H151 . 111.0 no
C15 . C16 . Ca1 . 75.68(16) yes
C15 . C16 . C17 . 134.9(3) yes
Ca1 . C16 . C17 . 75.15(16) yes
C15 . C16 . H161 . 111.4 no
Ca1 . C16 . H161 . 111.4 no
C17 . C16 . H161 . 110.9 no
C16 . C17 . Ca1 . 74.37(16) yes
C16 . C17 . C18 . 135.6(3) yes
Ca1 . C17 . C18 . 75.62(16) yes
C16 . C17 . H171 . 110.7 no
Ca1 . C17 . H171 . 110.7 no
C18 . C17 . H171 . 110.2 no
C17 . C18 . C11 . 134.3(3) yes
C17 . C18 . Ca1 . 74.05(16) yes
C11 . C18 . Ca1 . 73.72(16) yes
C17 . C18 . H181 . 110.8 no
C11 . C18 . H181 . 110.5 no
Ca1 . C18 . H181 . 110.9 no
C21 . C20 . H201 . 109.7 no
C21 . C20 . H202 . 110.3 no
H201 . C20 . H202 . 108.3 no
C21 . C20 . H203 . 110.4 no
H201 . C20 . H203 . 108.8 no
H202 . C20 . H203 . 109.3 no
C20 . C21 . C22 . 120.8(3) yes
C20 . C21 . C26 . 121.6(3) yes
C22 . C21 . C26 . 117.6(3) yes
C21 . C22 . C23 . 121.1(3) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.0(3) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 119.4(3) yes
C23 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . C26 . 120.5(3) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.7 no
C21 . C26 . C25 . 121.3(3) yes
C21 . C26 . H261 . 118.7 no
C25 . C26 . H261 . 120.0 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 4 1 x .
-2 0 6 x .
3 0 3 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
