# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sud-bisfluca2_sud1
_database_code_depnum_ccdc_archive 'CCDC 2168389'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 Ca N4, 2(C6 H6)'
_chemical_formula_sum            'C49 H43 Ca N4'
_chemical_formula_weight         727.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Ca Si'
_chemical_oxdiff_usercomment     100k
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.9502(2)
_cell_length_b                   9.61450(10)
_cell_length_c                   21.1384(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.1130(10)
_cell_angle_gamma                90
_cell_volume                     3735.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19368
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.1150
_cell_measurement_theta_min      2.8080
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -14 0.0589
-4 0 17 0.0406
3 -6 0 0.1845
-3 12 0 0.2901
-10 0 7 0.0398
-12 0 2 0.0502
-4 0 -12 0.0557
12 0 -5 0.0401
5 0 11 0.0380
11 -3 -5 0.0947
-4 -2 -10 0.0766
12 0 2 0.0305
-5 0 -11 0.0448

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.083
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9592 -0.0538 -13.6568 -0.0250 -0.3717 0.9375
-4.0928 0.1906 17.0597 0.2045 0.4341 -1.1475
2.6446 -6.0897 -0.1291 0.2099 0.8858 0.4140
-2.6260 11.9895 0.2476 -0.2009 -1.7586 -0.7766
-10.0956 0.3230 6.7884 -0.6158 0.1838 -0.5964
-11.9976 0.0004 1.9979 -0.9247 0.1190 -0.3029
-4.2853 0.2930 -11.6902 -0.7237 -0.3204 0.6563
12.0007 -0.0022 -4.9953 0.8298 -0.1960 0.4921
4.9870 0.0066 10.9907 0.7595 0.2539 -0.6199
10.9883 -3.0022 -4.9943 0.7445 0.2551 0.6578
-3.9969 -2.0060 -9.9909 -0.6475 0.0630 0.6919
11.9936 0.0019 1.9987 1.0512 -0.0164 0.0507
-4.9870 -0.0066 -10.9907 -0.7595 -0.2539 0.6199

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 158.00   0.50    1.14    --   96.67  25.00 -60.00  152
  2  ω    131.00 158.00   0.50    1.14    --   96.67  33.00  60.00   54
  3  ω     96.00 127.00   0.50    1.14    --   96.67  33.00  60.00   62
  4  ω    -24.00  35.00   0.50    0.29    --  -40.33  12.00 150.00  118
  5  ω    -67.00  28.00   0.50    0.29    --  -40.33  77.00  60.00  190
  6  ω    -24.00  35.00   0.50    0.29    --  -40.33  12.00 -90.00  118
  7  ω    -31.00  30.00   0.50    0.29    --  -40.33  25.00 -90.00  122
  8  ω    -24.00  35.00   0.50    0.29    --  -40.33  12.00 -30.00  118
  9  ω    104.00 169.00   0.50    1.14    --   96.67  94.00 -34.00  130
 10  ω     81.00 158.00   0.50    1.14    --   96.67 145.00 -90.00  154
 11  ω     99.00 164.00   0.50    1.14    --   96.67 117.00 -60.00  130
 12  ω    -35.00  24.00   0.50    0.29    --   40.33 -12.00 -60.00  118
 13  ω     40.00  79.00   0.50    1.14    --   96.67 -68.00-120.00   78
 14  ω     37.00  62.00   0.50    1.14    --   96.67 -59.00-150.00   50
 15  ω     28.00 105.00   0.50    1.14    --   96.67 -77.00-150.00  154
 16  ω     41.00  68.00   0.50    1.14    --   96.67 -59.00 -60.00   54
 17  ω     31.00  57.00   0.50    1.14    --   96.67 -50.00 -90.00   52
 18  ω     30.00  55.00   0.50    1.14    --   96.67 -50.00 -30.00   50
 19  ω     33.00  80.00   0.50    1.14    --   96.67 -68.00   0.00   94
 20  ω     41.00  68.00   0.50    1.14    --   96.67 -59.00  60.00   54
 21  ω     30.00  56.00   0.50    1.14    --   96.67 -50.00  90.00   52
 22  ω     30.00  57.00   0.50    1.14    --   96.67 -50.00  60.00   54
 23  ω    -26.00  43.00   0.50    0.29    --   40.33 -38.00 150.00  138
 24  ω     32.00  57.00   0.50    1.14    --   96.67 -50.00  30.00   50
 25  ω     30.00  55.00   0.50    1.14    --   96.67 -50.00-120.00   50
 26  ω     24.00 107.00   0.50    1.14    --   96.67 -94.00-145.00  166
 27  ω     68.00  94.00   0.50    1.14    --   96.67-117.00 -30.00   52
 28  ω     32.00  63.00   0.50    1.14    --   96.67-117.00 -30.00   62
 29  ω     30.00  56.00   0.50    1.14    --   96.67-117.00   0.00   52
 30  ω     65.00 106.00   0.50    1.14    --   96.67-117.00   0.00   82
 31  ω     18.00  79.00   0.50    0.29    --   40.33-104.00  30.00  122
 32  ω    -13.00  73.00   0.50    0.29    --   40.33 -94.00-145.00  172
 33  ω    -47.00 -15.00   0.50    1.14    --  -82.50  42.00  90.00   64
 34  ω    -47.00 -15.00   0.50    1.14    --  -82.50  42.00 120.00   64
 35  ω    -47.00 -15.00   0.50    1.14    --  -82.50  42.00  60.00   64
 36  ω    -74.00  32.00   0.50    0.29    --  -40.33  94.00 -34.00  212
 37  ω    -81.00 -10.00   0.50    1.14    --  -82.50  94.00 -34.00  142
 38  ω   -153.00 -68.00   0.50    1.14    --  -82.50 -25.00 -90.00  170
 39  ω   -157.00 -83.00   0.50    1.14    --  -82.50 -96.00  30.00  148
 40  ω   -155.00 -82.00   0.50    1.14    --  -82.50 -94.00-145.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0823547000
_diffrn_orient_matrix_UB_12      0.0006286000
_diffrn_orient_matrix_UB_13      0.0317369000
_diffrn_orient_matrix_UB_21      -0.0056379000
_diffrn_orient_matrix_UB_22      -0.1484471000
_diffrn_orient_matrix_UB_23      0.0257536000
_diffrn_orient_matrix_UB_31      0.0147480000
_diffrn_orient_matrix_UB_32      -0.0602385000
_diffrn_orient_matrix_UB_33      -0.0630546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6281
_reflns_number_total             6796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C015(H015)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00N(H00C,H00E), C00R(H00G,H00K), C00V(H00N,H00O), C00W(H00R,
 H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ca01 Ca 0.59704(2) 0.69051(3) 0.36132(2) 0.01432(10) Uani 1 1 d . . . . .
N002 N 0.78771(6) 0.74442(13) 0.42302(6) 0.0170(3) Uani 1 1 d . . . . .
N003 N 0.74881(6) 0.61836(12) 0.49011(6) 0.0167(3) Uani 1 1 d . . . . .
N004 N 0.64380(6) 0.47556(13) 0.49550(6) 0.0170(3) Uani 1 1 d . . . . .
N005 N 0.54505(6) 0.39921(13) 0.43489(6) 0.0172(3) Uani 1 1 d . . . . .
C006 C 0.52118(8) 0.55135(15) 0.24652(7) 0.0169(3) Uani 1 1 d . . . . .
C007 C 0.58250(8) 0.61642(15) 0.22905(7) 0.0168(3) Uani 1 1 d . . . . .
C008 C 0.63592(8) 0.97231(14) 0.39143(7) 0.0159(3) Uani 1 1 d . . . . .
C009 C 0.63550(8) 0.93791(14) 0.50000(7) 0.0167(3) Uani 1 1 d . . . . .
C00A C 0.58981(8) 0.93463(14) 0.43508(7) 0.0164(3) Uani 1 1 d . . . . .
C00B C 0.62381(8) 0.44300(15) 0.30524(7) 0.0165(3) Uani 1 1 d . . . . .
C00C C 0.70737(8) 0.99546(14) 0.42830(7) 0.0169(3) Uani 1 1 d . . . . .
C00D C 0.50064(8) 0.75160(16) 0.14684(7) 0.0211(3) Uani 1 1 d . . . . .
H00D H 0.492703 0.817635 0.112398 0.025 Uiso 1 1 calc R U . . .
C00E C 0.70735(8) 0.97377(14) 0.49483(7) 0.0172(3) Uani 1 1 d . . . . .
C00F C 0.62113(8) 0.91147(15) 0.56094(7) 0.0184(3) Uani 1 1 d . . . . .
H00F H 0.573056 0.890653 0.563963 0.022 Uiso 1 1 calc R U . . .
C00G C 0.54642(8) 0.44606(15) 0.29388(7) 0.0166(3) Uani 1 1 d . . . . .
C00H C 0.67749(8) 0.35857(15) 0.34666(7) 0.0189(3) Uani 1 1 d . . . . .
H00H H 0.663611 0.286727 0.372021 0.023 Uiso 1 1 calc R U . . .
C00I C 0.60431(8) 0.97022(15) 0.32321(7) 0.0189(3) Uani 1 1 d . . . . .
H00I H 0.632792 0.994462 0.293586 0.023 Uiso 1 1 calc R U . . .
C00J C 0.74968(8) 0.38246(16) 0.34943(7) 0.0214(3) Uani 1 1 d . . . . .
H00J H 0.785461 0.326405 0.377309 0.026 Uiso 1 1 calc R U . . .
C00K C 0.49883(8) 0.34450(16) 0.31853(7) 0.0197(3) Uani 1 1 d . . . . .
H00A H 0.524019 0.253577 0.325946 0.024 Uiso 1 1 calc R U . . .
H00B H 0.453234 0.331227 0.284375 0.024 Uiso 1 1 calc R U . . .
C00L C 0.57073(8) 0.71654(15) 0.17889(7) 0.0187(3) Uani 1 1 d . . . . .
H00L H 0.610885 0.759611 0.167248 0.022 Uiso 1 1 calc R U . . .
C00M C 0.67742(8) 0.91593(16) 0.61650(7) 0.0215(3) Uani 1 1 d . . . . .
H00M H 0.668172 0.897995 0.657935 0.026 Uiso 1 1 calc R U . . .
C00N C 0.77348(8) 0.99724(16) 0.40116(7) 0.0194(3) Uani 1 1 d . . . . .
H00C H 0.816377 1.025233 0.435835 0.023 Uiso 1 1 calc R U . . .
H00E H 0.766696 1.066826 0.365659 0.023 Uiso 1 1 calc R U . . .
C00O C 0.64713(8) 0.54976(15) 0.26674(7) 0.0166(3) Uani 1 1 d . . . . .
C00P C 0.57983(8) 0.28579(16) 0.46918(7) 0.0197(3) Uani 1 1 d . . . . .
H00P H 0.562904 0.192444 0.466069 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.44962(8) 0.59327(15) 0.21357(7) 0.0187(3) Uani 1 1 d . . . . .
H00Q H 0.408585 0.554259 0.225381 0.022 Uiso 1 1 calc R U . . .
C00R C 0.78750(8) 0.85278(16) 0.37439(7) 0.0190(3) Uani 1 1 d . . . . .
H00G H 0.749158 0.832391 0.334445 0.023 Uiso 1 1 calc R U . . .
H00K H 0.834980 0.853429 0.362636 0.023 Uiso 1 1 calc R U . . .
C00S C 0.51697(8) 0.89716(15) 0.40973(7) 0.0188(3) Uani 1 1 d . . . . .
H00S H 0.487319 0.872981 0.438376 0.023 Uiso 1 1 calc R U . . .
C00T C 0.76416(8) 0.97635(16) 0.55260(7) 0.0206(3) Uani 1 1 d . . . . .
H00T H 0.812499 0.998014 0.550647 0.025 Uiso 1 1 calc R U . . .
C00U C 0.53209(8) 0.93291(16) 0.29981(7) 0.0208(3) Uani 1 1 d . . . . .
H00U H 0.511599 0.932501 0.254070 0.025 Uiso 1 1 calc R U . . .
C00V C 0.47952(8) 0.38973(16) 0.38176(7) 0.0198(3) Uani 1 1 d . . . . .
H00N H 0.454943 0.481326 0.375210 0.024 Uiso 1 1 calc R U . . .
H00O H 0.445509 0.321593 0.393264 0.024 Uiso 1 1 calc R U . . .
C00W C 0.70026(8) 0.56951(15) 0.52966(7) 0.0185(3) Uani 1 1 d . . . . .
H00R H 0.729647 0.521571 0.568723 0.022 Uiso 1 1 calc R U . . .
H00V H 0.677017 0.651075 0.544800 0.022 Uiso 1 1 calc R U . . .
C00X C 0.72550(8) 0.68907(14) 0.43276(7) 0.0162(3) Uani 1 1 d . . . . .
C00Y C 0.74868(8) 0.94717(16) 0.61165(7) 0.0229(3) Uani 1 1 d . . . . .
H00Y H 0.787060 0.948109 0.650140 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.82319(8) 0.63207(16) 0.51521(7) 0.0206(3) Uani 1 1 d . . . . .
H00Z H 0.851254 0.592826 0.554603 0.025 Uiso 1 1 calc R U . . .
C010 C 0.72188(8) 0.57099(16) 0.27110(7) 0.0191(3) Uani 1 1 d . . . . .
H010 H 0.737167 0.641784 0.246048 0.023 Uiso 1 1 calc R U . . .
C011 C 0.64221(8) 0.33367(15) 0.50768(7) 0.0192(3) Uani 1 1 d . . . . .
H011 H 0.678079 0.281087 0.537325 0.023 Uiso 1 1 calc R U . . .
C012 C 0.48797(8) 0.89532(16) 0.34245(7) 0.0210(3) Uani 1 1 d . . . . .
H012 H 0.438722 0.868912 0.325203 0.025 Uiso 1 1 calc R U . . .
C013 C 0.84785(8) 0.71156(16) 0.47304(7) 0.0211(3) Uani 1 1 d . . . . .
H013 H 0.896722 0.739761 0.476665 0.025 Uiso 1 1 calc R U . . .
C014 C 0.44026(8) 0.69034(15) 0.16464(7) 0.0204(3) Uani 1 1 d . . . . .
H014 H 0.392396 0.716979 0.142283 0.024 Uiso 1 1 calc R U . . .
C015 C 0.58404(8) 0.51808(15) 0.44925(7) 0.0172(3) Uani 1 1 d . . . . .
H015 H 0.555767 0.571929 0.475218 0.021 Uiso 1 1 calc R U . . .
C016 C 0.77245(8) 0.48801(16) 0.31204(7) 0.0213(3) Uani 1 1 d . . . . .
H016 H 0.822845 0.501665 0.315204 0.026 Uiso 1 1 calc R U . . .
C017 C 0.70400(9) 0.39467(18) 0.68885(7) 0.0260(3) Uani 1 1 d . . . . .
H017 H 0.655870 0.368709 0.689690 0.031 Uiso 1 1 calc R U . . .
C018 C 0.51088(8) 0.14003(18) 0.12107(8) 0.0253(3) Uani 1 1 d . . . . .
H018 H 0.529515 0.068364 0.151506 0.030 Uiso 1 1 calc R U . . .
C019 C 0.72778(9) 0.52915(18) 0.70484(7) 0.0264(3) Uani 1 1 d . . . . .
H019 H 0.695975 0.595484 0.716462 0.032 Uiso 1 1 calc R U . . .
C01A C 0.47158(9) 0.10637(17) 0.05860(8) 0.0266(3) Uani 1 1 d . . . . .
H01A H 0.463136 0.011634 0.046311 0.032 Uiso 1 1 calc R U . . .
C01B C 0.75010(10) 0.29772(17) 0.67164(8) 0.0281(4) Uani 1 1 d . . . . .
H01B H 0.733602 0.205476 0.660710 0.034 Uiso 1 1 calc R U . . .
C01C C 0.52292(9) 0.27795(18) 0.13905(8) 0.0266(3) Uani 1 1 d . . . . .
H01C H 0.548943 0.301091 0.182115 0.032 Uiso 1 1 calc R U . . .
C01D C 0.82047(10) 0.3356(2) 0.67038(8) 0.0312(4) Uani 1 1 d . . . . .
H01D H 0.852185 0.269571 0.658408 0.037 Uiso 1 1 calc R U . . .
C01E C 0.79806(10) 0.56685(19) 0.70386(8) 0.0294(4) Uani 1 1 d . . . . .
H01E H 0.814526 0.659035 0.714992 0.035 Uiso 1 1 calc R U . . .
C01F C 0.44467(9) 0.21067(19) 0.01415(8) 0.0280(4) Uani 1 1 d . . . . .
H01F H 0.417246 0.187576 -0.028462 0.034 Uiso 1 1 calc R U . . .
C01G C 0.49709(9) 0.38212(18) 0.09432(9) 0.0299(4) Uani 1 1 d . . . . .
H01G H 0.506295 0.476811 0.106371 0.036 Uiso 1 1 calc R U . . .
C01H C 0.84426(9) 0.4705(2) 0.68670(8) 0.0316(4) Uani 1 1 d . . . . .
H01H H 0.892425 0.496703 0.686063 0.038 Uiso 1 1 calc R U . . .
C01I C 0.45768(9) 0.34840(19) 0.03178(9) 0.0301(4) Uani 1 1 d . . . . .
H01I H 0.439691 0.420031 0.001131 0.036 Uiso 1 1 calc R U . . .


_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
Ca01 C006 2.8363(14) . ?
Ca01 C007 2.8328(14) . ?
Ca01 C008 2.8390(14) . ?
Ca01 C00B 2.7602(14) . ?
Ca01 C00G 2.7945(14) . ?
Ca01 C00I 2.8203(15) . ?
Ca01 C00O 2.7667(14) . ?
Ca01 C00S 2.8379(14) . ?
Ca01 C00U 2.8030(15) . ?
Ca01 C00X 2.5325(15) . ?
Ca01 C012 2.8118(15) . ?
Ca01 C015 2.5469(14) . ?
N002 C00R 1.4631(19) . ?
N002 C00X 1.3542(19) . ?
N002 C013 1.3887(19) . ?
N003 C00W 1.4634(18) . ?
N003 C00X 1.3659(19) . ?
N003 C00Z 1.3860(18) . ?
N004 C00W 1.4509(19) . ?
N004 C011 1.3901(19) . ?
N004 C015 1.3658(19) . ?
N005 C00P 1.3842(19) . ?
N005 C00V 1.4601(18) . ?
N005 C015 1.3546(19) . ?
C006 C007 1.445(2) . ?
C006 C00G 1.422(2) . ?
C006 C00Q 1.423(2) . ?
C007 C00L 1.409(2) . ?
C007 C00O 1.439(2) . ?
C008 C00A 1.4627(19) . ?
C008 C00C 1.406(2) . ?
C008 C00I 1.420(2) . ?
C009 C00A 1.433(2) . ?
C009 C00E 1.434(2) . ?
C009 C00F 1.403(2) . ?
C00A C00S 1.401(2) . ?
C00B C00G 1.427(2) . ?
C00B C00H 1.423(2) . ?
C00B C00O 1.444(2) . ?
C00C C00E 1.422(2) . ?
C00C C00N 1.4998(19) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.378(2) . ?
C00D C014 1.417(2) . ?
C00E C00T 1.418(2) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.381(2) . ?
C00G C00K 1.506(2) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.374(2) . ?
C00I H00I 0.9500 . ?
C00I C00U 1.384(2) . ?
C00J H00J 0.9500 . ?
C00J C016 1.417(2) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00V 1.532(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00Y 1.411(2) . ?
C00N H00C 0.9900 . ?
C00N H00E 0.9900 . ?
C00N C00R 1.547(2) . ?
C00O C010 1.412(2) . ?
C00P H00P 0.9500 . ?
C00P C011 1.343(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.372(2) . ?
C00R H00G 0.9900 . ?
C00R H00K 0.9900 . ?
C00S H00S 0.9500 . ?
C00S C012 1.394(2) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.379(2) . ?
C00U H00U 0.9500 . ?
C00U C012 1.418(2) . ?
C00V H00N 0.9900 . ?
C00V H00O 0.9900 . ?
C00W H00R 0.9900 . ?
C00W H00V 0.9900 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.342(2) . ?
C010 H010 0.9500 . ?
C010 C016 1.378(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C019 1.384(2) . ?
C017 C01B 1.385(2) . ?
C018 H018 0.9500 . ?
C018 C01A 1.387(2) . ?
C018 C01C 1.383(2) . ?
C019 H019 0.9500 . ?
C019 C01E 1.385(2) . ?
C01A H01A 0.9500 . ?
C01A C01F 1.384(2) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.389(3) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.382(3) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.389(3) . ?
C01E H01E 0.9500 . ?
C01E C01H 1.382(3) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.381(3) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.389(3) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?

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
C006 Ca01 C008 133.76(4) . . ?
C006 Ca01 C00S 115.77(4) . . ?
C007 Ca01 C006 29.53(4) . . ?
C007 Ca01 C008 114.75(4) . . ?
C007 Ca01 C00S 126.87(4) . . ?
C00B Ca01 C006 48.22(4) . . ?
C00B Ca01 C007 48.94(4) . . ?
C00B Ca01 C008 148.67(4) . . ?
C00B Ca01 C00G 29.77(4) . . ?
C00B Ca01 C00I 132.26(4) . . ?
C00B Ca01 C00O 30.30(4) . . ?
C00B Ca01 C00S 158.25(4) . . ?
C00B Ca01 C00U 128.57(4) . . ?
C00B Ca01 C012 138.46(4) . . ?
C00G Ca01 C006 29.25(4) . . ?
C00G Ca01 C007 49.18(4) . . ?
C00G Ca01 C008 162.75(4) . . ?
C00G Ca01 C00I 133.70(4) . . ?
C00G Ca01 C00S 128.72(4) . . ?
C00G Ca01 C00U 113.91(4) . . ?
C00G Ca01 C012 111.57(4) . . ?
C00I Ca01 C006 104.79(4) . . ?
C00I Ca01 C007 87.57(4) . . ?
C00I Ca01 C008 29.07(4) . . ?
C00I Ca01 C00S 60.20(4) . . ?
C00O Ca01 C006 48.90(4) . . ?
C00O Ca01 C007 29.74(4) . . ?
C00O Ca01 C008 120.85(4) . . ?
C00O Ca01 C00G 49.88(4) . . ?
C00O Ca01 C00I 102.16(4) . . ?
C00O Ca01 C00S 155.61(4) . . ?
C00O Ca01 C00U 105.11(4) . . ?
C00O Ca01 C012 127.58(4) . . ?
C00S Ca01 C008 51.93(4) . . ?
C00U Ca01 C006 85.51(4) . . ?
C00U Ca01 C007 79.93(4) . . ?
C00U Ca01 C008 51.03(4) . . ?
C00U Ca01 C00I 28.50(4) . . ?
C00U Ca01 C00S 51.12(4) . . ?
C00U Ca01 C012 29.25(4) . . ?
C00X Ca01 C006 136.10(4) . . ?
C00X Ca01 C007 115.80(4) . . ?
C00X Ca01 C008 73.28(4) . . ?
C00X Ca01 C00B 90.04(4) . . ?
C00X Ca01 C00G 117.39(4) . . ?
C00X Ca01 C00I 93.94(4) . . ?
C00X Ca01 C00O 88.80(4) . . ?
C00X Ca01 C00S 108.03(4) . . ?
C00X Ca01 C00U 122.05(5) . . ?
C00X Ca01 C012 130.91(4) . . ?
C00X Ca01 C015 79.12(5) . . ?
C012 Ca01 C006 90.42(4) . . ?
C012 Ca01 C007 98.33(4) . . ?
C012 Ca01 C008 60.33(4) . . ?
C012 Ca01 C00I 51.47(4) . . ?
C012 Ca01 C00S 28.57(4) . . ?
C015 Ca01 C006 101.44(4) . . ?
C015 Ca01 C007 123.58(4) . . ?
C015 Ca01 C008 121.57(4) . . ?
C015 Ca01 C00B 79.21(4) . . ?
C015 Ca01 C00G 75.08(4) . . ?
C015 Ca01 C00I 148.13(4) . . ?
C015 Ca01 C00O 108.68(4) . . ?
C015 Ca01 C00S 92.13(4) . . ?
C015 Ca01 C00U 140.36(5) . . ?
C015 Ca01 C012 111.15(5) . . ?
C00X N002 C00R 122.24(12) . . ?
C00X N002 C013 112.22(12) . . ?
C013 N002 C00R 123.92(12) . . ?
C00X N003 C00W 123.67(12) . . ?
C00X N003 C00Z 111.79(12) . . ?
C00Z N003 C00W 122.29(12) . . ?
C011 N004 C00W 124.44(12) . . ?
C015 N004 C00W 123.50(12) . . ?
C015 N004 C011 112.00(12) . . ?
C00P N005 C00V 124.10(12) . . ?
C015 N005 C00P 112.54(12) . . ?
C015 N005 C00V 122.70(12) . . ?
C007 C006 Ca01 75.11(8) . . ?
C00G C006 Ca01 73.75(8) . . ?
C00G C006 C007 109.56(12) . . ?
C00G C006 C00Q 131.52(13) . . ?
C00Q C006 Ca01 120.58(9) . . ?
C00Q C006 C007 118.82(13) . . ?
C006 C007 Ca01 75.37(8) . . ?
C00L C007 Ca01 122.03(9) . . ?
C00L C007 C006 119.90(13) . . ?
C00L C007 C00O 132.71(13) . . ?
C00O C007 Ca01 72.58(8) . . ?
C00O C007 C006 107.14(12) . . ?
C00A C008 Ca01 75.09(8) . . ?
C00C C008 Ca01 115.95(9) . . ?
C00C C008 C00A 109.41(12) . . ?
C00C C008 C00I 132.53(13) . . ?
C00I C008 Ca01 74.74(8) . . ?
C00I C008 C00A 117.91(13) . . ?
C00A C009 C00E 107.18(12) . . ?
C00F C009 C00A 131.90(13) . . ?
C00F C009 C00E 120.92(13) . . ?
C008 C00A Ca01 75.05(8) . . ?
C009 C00A Ca01 116.43(9) . . ?
C009 C00A C008 106.51(12) . . ?
C00S C00A Ca01 75.66(8) . . ?
C00S C00A C008 120.46(13) . . ?
C00S C00A C009 132.92(13) . . ?
C00G C00B Ca01 76.44(8) . . ?
C00G C00B C00O 109.48(12) . . ?
C00H C00B Ca01 113.96(9) . . ?
C00H C00B C00G 131.77(13) . . ?
C00H C00B C00O 118.75(13) . . ?
C00O C00B Ca01 75.10(8) . . ?
C008 C00C C00E 107.02(12) . . ?
C008 C00C C00N 124.83(13) . . ?
C00E C00C C00N 125.57(13) . . ?
C00L C00D H00D 119.6 . . ?
C00L C00D C014 120.79(14) . . ?
C014 C00D H00D 119.6 . . ?
C00C C00E C009 109.87(12) . . ?
C00T C00E C009 118.31(13) . . ?
C00T C00E C00C 131.77(13) . . ?
C009 C00F H00F 120.3 . . ?
C00M C00F C009 119.50(13) . . ?
C00M C00F H00F 120.3 . . ?
C006 C00G Ca01 77.00(8) . . ?
C006 C00G C00B 106.77(12) . . ?
C006 C00G C00K 125.33(13) . . ?
C00B C00G Ca01 73.78(8) . . ?
C00B C00G C00K 127.29(13) . . ?
C00K C00G Ca01 121.93(9) . . ?
C00B C00H H00H 120.5 . . ?
C00J C00H C00B 119.05(14) . . ?
C00J C00H H00H 120.5 . . ?
Ca01 C00I H00I 119.8 . . ?
C008 C00I Ca01 76.20(8) . . ?
C008 C00I H00I 119.9 . . ?
C00U C00I Ca01 75.06(9) . . ?
C00U C00I C008 120.12(13) . . ?
C00U C00I H00I 119.9 . . ?
C00H C00J H00J 119.0 . . ?
C00H C00J C016 122.10(14) . . ?
C016 C00J H00J 119.0 . . ?
C00G C00K H00A 108.7 . . ?
C00G C00K H00B 108.7 . . ?
C00G C00K C00V 114.11(12) . . ?
H00A C00K H00B 107.6 . . ?
C00V C00K H00A 108.7 . . ?
C00V C00K H00B 108.7 . . ?
C007 C00L H00L 120.2 . . ?
C00D C00L C007 119.60(14) . . ?
C00D C00L H00L 120.2 . . ?
C00F C00M H00M 120.0 . . ?
C00F C00M C00Y 119.94(13) . . ?
C00Y C00M H00M 120.0 . . ?
C00C C00N H00C 109.4 . . ?
C00C C00N H00E 109.4 . . ?
C00C C00N C00R 111.33(12) . . ?
H00C C00N H00E 108.0 . . ?
C00R C00N H00C 109.4 . . ?
C00R C00N H00E 109.4 . . ?
C007 C00O Ca01 77.68(8) . . ?
C007 C00O C00B 107.01(12) . . ?
C00B C00O Ca01 74.60(8) . . ?
C010 C00O Ca01 113.44(9) . . ?
C010 C00O C007 132.60(14) . . ?
C010 C00O C00B 120.39(13) . . ?
N005 C00P H00P 126.8 . . ?
C011 C00P N005 106.49(13) . . ?
C011 C00P H00P 126.8 . . ?
C006 C00Q H00Q 120.2 . . ?
C014 C00Q C006 119.61(14) . . ?
C014 C00Q H00Q 120.2 . . ?
N002 C00R C00N 110.70(11) . . ?
N002 C00R H00G 109.5 . . ?
N002 C00R H00K 109.5 . . ?
C00N C00R H00G 109.5 . . ?
C00N C00R H00K 109.5 . . ?
H00G C00R H00K 108.1 . . ?
Ca01 C00S H00S 120.7 . . ?
C00A C00S Ca01 75.78(8) . . ?
C00A C00S H00S 120.0 . . ?
C012 C00S Ca01 74.68(8) . . ?
C012 C00S C00A 120.01(13) . . ?
C012 C00S H00S 120.0 . . ?
C00E C00T H00T 120.3 . . ?
C00Y C00T C00E 119.45(14) . . ?
C00Y C00T H00T 120.3 . . ?
Ca01 C00U H00U 119.5 . . ?
C00I C00U Ca01 76.44(8) . . ?
C00I C00U H00U 119.2 . . ?
C00I C00U C012 121.59(14) . . ?
C012 C00U Ca01 75.72(8) . . ?
C012 C00U H00U 119.2 . . ?
N005 C00V C00K 110.45(12) . . ?
N005 C00V H00N 109.6 . . ?
N005 C00V H00O 109.6 . . ?
C00K C00V H00N 109.6 . . ?
C00K C00V H00O 109.6 . . ?
H00N C00V H00O 108.1 . . ?
N003 C00W H00R 108.8 . . ?
N003 C00W H00V 108.8 . . ?
N004 C00W N003 113.92(11) . . ?
N004 C00W H00R 108.8 . . ?
N004 C00W H00V 108.8 . . ?
H00R C00W H00V 107.7 . . ?
N002 C00X Ca01 130.77(10) . . ?
N002 C00X N003 103.02(12) . . ?
N003 C00X Ca01 126.01(10) . . ?
C00M C00Y H00Y 119.1 . . ?
C00T C00Y C00M 121.85(14) . . ?
C00T C00Y H00Y 119.1 . . ?
N003 C00Z H00Z 126.7 . . ?
C013 C00Z N003 106.63(13) . . ?
C013 C00Z H00Z 126.7 . . ?
C00O C010 H010 120.3 . . ?
C016 C010 C00O 119.36(14) . . ?
C016 C010 H010 120.3 . . ?
N004 C011 H011 126.9 . . ?
C00P C011 N004 106.25(13) . . ?
C00P C011 H011 126.9 . . ?
Ca01 C012 H012 119.1 . . ?
C00S C012 Ca01 76.76(8) . . ?
C00S C012 C00U 119.90(14) . . ?
C00S C012 H012 120.0 . . ?
C00U C012 Ca01 75.03(8) . . ?
C00U C012 H012 120.0 . . ?
N002 C013 H013 126.8 . . ?
C00Z C013 N002 106.34(13) . . ?
C00Z C013 H013 126.8 . . ?
C00D C014 H014 119.4 . . ?
C00Q C014 C00D 121.23(14) . . ?
C00Q C014 H014 119.4 . . ?
Ca01 C015 H015 102.9 . . ?
N004 C015 Ca01 120.42(9) . . ?
N004 C015 H015 102.9 . . ?
N005 C015 Ca01 122.02(10) . . ?
N005 C015 N004 102.69(12) . . ?
N005 C015 H015 102.9 . . ?
C00J C016 H016 119.8 . . ?
C010 C016 C00J 120.35(14) . . ?
C010 C016 H016 119.8 . . ?
C019 C017 H017 119.9 . . ?
C019 C017 C01B 120.28(16) . . ?
C01B C017 H017 119.9 . . ?
C01A C018 H018 120.0 . . ?
C01C C018 H018 120.0 . . ?
C01C C018 C01A 119.97(16) . . ?
C017 C019 H019 120.1 . . ?
C017 C019 C01E 119.85(16) . . ?
C01E C019 H019 120.1 . . ?
C018 C01A H01A 120.0 . . ?
C01F C01A C018 120.06(15) . . ?
C01F C01A H01A 120.0 . . ?
C017 C01B H01B 120.1 . . ?
C017 C01B C01D 119.89(16) . . ?
C01D C01B H01B 120.1 . . ?
C018 C01C H01C 120.0 . . ?
C01G C01C C018 119.98(15) . . ?
C01G C01C H01C 120.0 . . ?
C01B C01D H01D 120.2 . . ?
C01B C01D C01H 119.68(16) . . ?
C01H C01D H01D 120.2 . . ?
C019 C01E H01E 120.0 . . ?
C01H C01E C019 120.10(16) . . ?
C01H C01E H01E 120.0 . . ?
C01A C01F H01F 120.0 . . ?
C01I C01F C01A 119.97(15) . . ?
C01I C01F H01F 120.0 . . ?
C01C C01G H01G 120.0 . . ?
C01C C01G C01I 120.03(16) . . ?
C01I C01G H01G 120.0 . . ?
C01D C01H H01H 119.9 . . ?
C01E C01H C01D 120.19(16) . . ?
C01E C01H H01H 119.9 . . ?
C01F C01I C01G 119.98(16) . . ?
C01F C01I H01I 120.0 . . ?
C01G C01I H01I 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca01 C006 C007 C00L -118.83(13) . . . . ?
Ca01 C006 C007 C00O 66.15(9) . . . . ?
Ca01 C006 C00G C00B -68.35(9) . . . . ?
Ca01 C006 C00G C00K 120.11(14) . . . . ?
Ca01 C006 C00Q C014 91.38(15) . . . . ?
Ca01 C007 C00L C00D -90.93(15) . . . . ?
Ca01 C007 C00O C00B 69.45(9) . . . . ?
Ca01 C007 C00O C010 -110.62(16) . . . . ?
Ca01 C008 C00A C009 113.67(10) . . . . ?
Ca01 C008 C00A C00S -62.97(12) . . . . ?
Ca01 C008 C00C C00E -82.72(12) . . . . ?
Ca01 C008 C00C C00N 79.89(15) . . . . ?
Ca01 C008 C00I C00U 63.28(12) . . . . ?
Ca01 C00A C00S C012 -62.54(12) . . . . ?
Ca01 C00B C00G C006 70.59(10) . . . . ?
Ca01 C00B C00G C00K -118.08(14) . . . . ?
Ca01 C00B C00H C00J -84.66(14) . . . . ?
Ca01 C00B C00O C007 -71.59(9) . . . . ?
Ca01 C00B C00O C010 108.46(12) . . . . ?
Ca01 C00G C00K C00V 1.71(17) . . . . ?
Ca01 C00I C00U C012 63.51(13) . . . . ?
Ca01 C00O C010 C016 85.90(14) . . . . ?
Ca01 C00S C012 C00U -63.80(13) . . . . ?
Ca01 C00U C012 C00S 64.70(13) . . . . ?
N003 C00Z C013 N002 -0.05(16) . . . . ?
N005 C00P C011 N004 -0.24(16) . . . . ?
C006 C007 C00L C00D 0.0(2) . . . . ?
C006 C007 C00O Ca01 -68.05(10) . . . . ?
C006 C007 C00O C00B 1.40(15) . . . . ?
C006 C007 C00O C010 -178.67(15) . . . . ?
C006 C00G C00K C00V -95.00(16) . . . . ?
C006 C00Q C014 C00D -1.0(2) . . . . ?
C007 C006 C00G Ca01 67.19(10) . . . . ?
C007 C006 C00G C00B -1.16(16) . . . . ?
C007 C006 C00G C00K -172.70(13) . . . . ?
C007 C006 C00Q C014 2.3(2) . . . . ?
C007 C00O C010 C016 -179.36(15) . . . . ?
C008 C00A C00S Ca01 62.66(12) . . . . ?
C008 C00A C00S C012 0.1(2) . . . . ?
C008 C00C C00E C009 -0.47(16) . . . . ?
C008 C00C C00E C00T 176.70(15) . . . . ?
C008 C00C C00N C00R -64.88(18) . . . . ?
C008 C00I C00U Ca01 -63.87(12) . . . . ?
C008 C00I C00U C012 -0.4(2) . . . . ?
C009 C00A C00S Ca01 -112.93(16) . . . . ?
C009 C00A C00S C012 -175.47(15) . . . . ?
C009 C00E C00T C00Y -1.2(2) . . . . ?
C009 C00F C00M C00Y 0.1(2) . . . . ?
C00A C008 C00C C00E -0.29(16) . . . . ?
C00A C008 C00C C00N 162.32(13) . . . . ?
C00A C008 C00I Ca01 -63.49(11) . . . . ?
C00A C008 C00I C00U -0.2(2) . . . . ?
C00A C009 C00E C00C 1.05(16) . . . . ?
C00A C009 C00E C00T -176.55(12) . . . . ?
C00A C009 C00F C00M 176.81(15) . . . . ?
C00A C00S C012 Ca01 63.11(12) . . . . ?
C00A C00S C012 C00U -0.7(2) . . . . ?
C00B C00G C00K C00V 95.20(17) . . . . ?
C00B C00H C00J C016 -0.4(2) . . . . ?
C00B C00O C010 C016 0.6(2) . . . . ?
C00C C008 C00A Ca01 -112.73(10) . . . . ?
C00C C008 C00A C009 0.93(16) . . . . ?
C00C C008 C00A C00S -175.70(12) . . . . ?
C00C C008 C00I Ca01 111.43(16) . . . . ?
C00C C008 C00I C00U 174.71(15) . . . . ?
C00C C00E C00T C00Y -178.16(15) . . . . ?
C00C C00N C00R N002 -51.18(16) . . . . ?
C00E C009 C00A Ca01 80.01(12) . . . . ?
C00E C009 C00A C008 -1.19(15) . . . . ?
C00E C009 C00A C00S 174.85(15) . . . . ?
C00E C009 C00F C00M -2.0(2) . . . . ?
C00E C00C C00N C00R 94.54(16) . . . . ?
C00E C00T C00Y C00M -0.6(2) . . . . ?
C00F C009 C00A Ca01 -98.91(16) . . . . ?
C00F C009 C00A C008 179.90(14) . . . . ?
C00F C009 C00A C00S -4.1(3) . . . . ?
C00F C009 C00E C00C -179.89(13) . . . . ?
C00F C009 C00E C00T 2.5(2) . . . . ?
C00F C00M C00Y C00T 1.2(2) . . . . ?
C00G C006 C007 Ca01 -66.31(10) . . . . ?
C00G C006 C007 C00L 174.86(13) . . . . ?
C00G C006 C007 C00O -0.16(16) . . . . ?
C00G C006 C00Q C014 -173.51(15) . . . . ?
C00G C00B C00H C00J -177.70(15) . . . . ?
C00G C00B C00O Ca01 69.43(10) . . . . ?
C00G C00B C00O C007 -2.16(15) . . . . ?
C00G C00B C00O C010 177.89(12) . . . . ?
C00G C00K C00V N005 -63.19(16) . . . . ?
C00H C00B C00G Ca01 110.17(16) . . . . ?
C00H C00B C00G C006 -179.23(14) . . . . ?
C00H C00B C00G C00K -7.9(2) . . . . ?
C00H C00B C00O Ca01 -109.48(12) . . . . ?
C00H C00B C00O C007 178.93(12) . . . . ?
C00H C00B C00O C010 -1.0(2) . . . . ?
C00H C00J C016 C010 -0.1(2) . . . . ?
C00I C008 C00A Ca01 63.30(11) . . . . ?
C00I C008 C00A C009 176.97(12) . . . . ?
C00I C008 C00A C00S 0.3(2) . . . . ?
C00I C008 C00C C00E -175.53(15) . . . . ?
C00I C008 C00C C00N -12.9(2) . . . . ?
C00I C00U C012 Ca01 -63.87(13) . . . . ?
C00I C00U C012 C00S 0.8(2) . . . . ?
C00L C007 C00O Ca01 117.83(16) . . . . ?
C00L C007 C00O C00B -172.72(15) . . . . ?
C00L C007 C00O C010 7.2(3) . . . . ?
C00L C00D C014 C00Q -0.9(2) . . . . ?
C00N C00C C00E C009 -162.91(13) . . . . ?
C00N C00C C00E C00T 14.3(2) . . . . ?
C00O C007 C00L C00D 173.51(15) . . . . ?
C00O C00B C00G Ca01 -68.54(10) . . . . ?
C00O C00B C00G C006 2.06(16) . . . . ?
C00O C00B C00G C00K 173.38(13) . . . . ?
C00O C00B C00H C00J 0.9(2) . . . . ?
C00O C010 C016 C00J 0.0(2) . . . . ?
C00P N005 C00V C00K -79.05(16) . . . . ?
C00P N005 C015 Ca01 137.05(10) . . . . ?
C00P N005 C015 N004 -1.80(15) . . . . ?
C00Q C006 C007 Ca01 117.04(12) . . . . ?
C00Q C006 C007 C00L -1.8(2) . . . . ?
C00Q C006 C007 C00O -176.81(12) . . . . ?
C00Q C006 C00G Ca01 -116.73(16) . . . . ?
C00Q C006 C00G C00B 174.92(15) . . . . ?
C00Q C006 C00G C00K 3.4(2) . . . . ?
C00R N002 C00X Ca01 18.13(19) . . . . ?
C00R N002 C00X N003 -166.94(12) . . . . ?
C00R N002 C013 C00Z 166.36(13) . . . . ?
C00V N005 C00P C011 172.21(13) . . . . ?
C00V N005 C015 Ca01 -33.97(17) . . . . ?
C00V N005 C015 N004 -172.82(12) . . . . ?
C00W N003 C00X Ca01 -20.58(18) . . . . ?
C00W N003 C00X N002 164.16(12) . . . . ?
C00W N003 C00Z C013 -164.06(13) . . . . ?
C00W N004 C011 C00P 176.46(13) . . . . ?
C00W N004 C015 Ca01 44.56(16) . . . . ?
C00W N004 C015 N005 -175.76(12) . . . . ?
C00X N002 C00R C00N 80.91(16) . . . . ?
C00X N002 C013 C00Z 0.66(17) . . . . ?
C00X N003 C00W N004 58.60(18) . . . . ?
C00X N003 C00Z C013 -0.56(17) . . . . ?
C00Z N003 C00W N004 -139.87(13) . . . . ?
C00Z N003 C00X Ca01 176.18(9) . . . . ?
C00Z N003 C00X N002 0.92(15) . . . . ?
C011 N004 C00W N003 108.29(15) . . . . ?
C011 N004 C015 Ca01 -138.05(10) . . . . ?
C011 N004 C015 N005 1.63(15) . . . . ?
C013 N002 C00R C00N -83.40(16) . . . . ?
C013 N002 C00X Ca01 -175.89(10) . . . . ?
C013 N002 C00X N003 -0.96(15) . . . . ?
C014 C00D C00L C007 1.3(2) . . . . ?
C015 N004 C00W N003 -74.64(17) . . . . ?
C015 N004 C011 C00P -0.90(16) . . . . ?
C015 N005 C00P C011 1.33(16) . . . . ?
C015 N005 C00V C00K 90.93(16) . . . . ?
C017 C019 C01E C01H 0.3(2) . . . . ?
C017 C01B C01D C01H 0.3(2) . . . . ?
C018 C01A C01F C01I 0.8(2) . . . . ?
C018 C01C C01G C01I 1.4(2) . . . . ?
C019 C017 C01B C01D 0.0(2) . . . . ?
C019 C01E C01H C01D 0.0(2) . . . . ?
C01A C018 C01C C01G -1.3(2) . . . . ?
C01A C01F C01I C01G -0.7(2) . . . . ?
C01B C017 C019 C01E -0.2(2) . . . . ?
C01B C01D C01H C01E -0.3(2) . . . . ?
C01C C018 C01A C01F 0.3(2) . . . . ?
C01C C01G C01I C01F -0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_sud-bisfluca_sud2
_database_code_depnum_ccdc_archive 'CCDC 2168390'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H49 Ca N5 Si2'
_chemical_formula_sum            'C43 H49 Ca N5 Si2'
_chemical_formula_weight         732.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br Ca'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5409(2)
_cell_length_b                   15.2405(2)
_cell_length_c                   15.8200(2)
_cell_angle_alpha                111.179(2)
_cell_angle_beta                 105.9930(10)
_cell_angle_gamma                97.2430(10)
_cell_volume                     1995.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17818
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      68.1730
_cell_measurement_theta_min      3.1650
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 9 0.0613
-1 5 -9 0.0768
-2 -8 1 0.0507
6 -3 -4 0.0452
-1 -5 -5 0.0568
-6 4 4 0.0418
2 5 4 0.0539
1 9 0 0.0475
2 -9 -1 0.0270
5 -5 4 0.0529
-1 1 9 0.0437

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9968 -3.9617 9.2832 -0.0227 -0.8350 -0.5498
-0.7965 4.8622 -9.3974 0.0237 0.8900 0.4554
-1.8367 -8.2250 1.0095 -0.0092 -0.4999 0.8660
5.9602 -2.9239 -3.8644 -0.9981 0.0245 -0.0573
-0.5911 -5.4956 -4.6998 -0.2334 0.0093 0.9723
-5.6952 3.5501 4.3569 0.9971 -0.0250 -0.0716
2.0682 4.8513 3.8127 -0.0093 -0.0033 -1.0000
0.6245 8.5675 0.1510 0.2135 0.4566 -0.8637
1.7275 -8.9749 -0.6572 -0.5549 -0.4721 0.6850
4.6868 -5.4516 3.9185 -0.7084 -0.6084 -0.3579
-0.9654 1.4818 8.6950 0.4098 -0.4743 -0.7792

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27262
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 107.00   0.50    1.12    --   40.33  52.00   5.00  172
  2  ω     77.00 163.00   0.50    4.47    --   96.67  52.00   5.00  172
  3  ω    105.00 170.00   0.50    4.47    --   96.67  96.00 -90.00  130
  4  ω    105.00 170.00   0.50    4.47    --   96.67  96.00-150.00  130
  5  ω     99.00 164.00   0.50    4.47    --   96.67 117.00-180.00  130
  6  ω     83.00 164.00   0.50    4.47    --   96.67  33.00 -90.00  162
  7  ω     78.00 163.00   0.50    4.47    --   96.67  50.00 -60.00  170
  8  ω     83.00 164.00   0.50    4.47    --   96.67  33.00-180.00  162
  9  ω     75.00 164.00   0.50    4.47    --   96.67  59.00 -30.00  178
 10  ω     83.00 164.00   0.50    4.47    --   96.67  33.00 120.00  162
 11  ω     83.00 164.00   0.50    4.47    --   96.67  33.00  60.00  162
 12  ω     41.00  99.00   0.50    1.12    --   40.33-138.00 -60.00  116
 13  ω     41.00  99.00   0.50    1.12    --   40.33-138.00   0.00  116
 14  ω     44.00 127.00   0.50    4.47    --   96.67-145.00  90.00  166
 15  ω     44.00 127.00   0.50    4.47    --   96.67-145.00  60.00  166
 16  ω     44.00 127.00   0.50    4.47    --   96.67-145.00 -30.00  166
 17  ω     41.00  99.00   0.50    1.12    --   40.33-138.00-180.00  116
 18  ω     29.00  59.00   0.50    4.47    --   96.67 -52.00-139.00   60
 19  ω     29.00  83.00   0.50    4.47    --   96.67 -68.00 -90.00  108
 20  ω     29.00  68.00   0.50    4.47    --   96.67 -59.00   0.00   78
 21  ω     30.00  57.00   0.50    4.47    --   96.67 -50.00   0.00   54
 22  ω     27.00 127.00   0.50    4.47    --   96.67 -87.00 -30.00  200
 23  ω     30.00  57.00   0.50    4.47    --   96.67 -50.00  90.00   54
 24  ω     29.00  68.00   0.50    4.47    --   96.67 -59.00 120.00   78
 25  ω     28.00 105.00   0.50    4.47    --   96.67 -77.00 120.00  154
 26  ω     30.00 109.00   0.50    4.47    --   96.67-117.00  60.00  158
 27  ω     30.00 109.00   0.50    4.47    --   96.67-117.00 120.00  158
 28  ω     29.00  68.00   0.50    4.47    --   96.67 -59.00 150.00   78
 29  ω     22.00 106.00   0.50    4.47    --   96.67 -96.00 120.00  168
 30  ω     27.00 127.00   0.50    4.47    --   96.67 -87.00-120.00  200
 31  ω     30.00 109.00   0.50    4.47    --   96.67-117.00-120.00  158
 32  ω     29.00  83.00   0.50    4.47    --   96.67 -68.00-180.00  108
 33  ω    -26.00  60.00   0.50    1.12    --   40.33 -52.00-139.00  172
 34  ω    -24.00  35.00   0.50    1.12    --  -40.33  12.00-120.00  118
 35  ω    -30.00  31.00   0.50    1.12    --   40.33 -25.00   0.00  122
 36  ω    -43.00  26.00   0.50    1.12    --  -40.33  38.00 120.00  138
 37  ω    -47.00 -15.00   0.50    4.47    --  -82.50  42.00 150.00   64
 38  ω    -78.00   4.00   0.50    1.12    --  -40.33 104.00 120.00  164
 39  ω    -59.00  27.00   0.50    1.12    --  -40.33  52.00   5.00  172
 40  ω    -47.00 -15.00   0.50    4.47    --  -82.50  42.00-180.00   64
 41  ω    -57.00 -16.00   0.50    4.47    --  -82.50  50.00 -90.00   82
 42  ω    -59.00 -15.00   0.50    4.47    --  -82.50  52.00   5.00   88
 43  ω   -107.00 -21.00   0.50    1.12    --  -40.33 -52.00-139.00  172
 44  ω   -109.00 -13.00   0.50    1.12    --  -40.33 -77.00 -30.00  192
 45  ω   -106.00 -25.00   0.50    1.12    --  -40.33 -38.00 120.00  162
 46  ω   -108.00 -17.00   0.50    1.12    --  -40.33 -64.00 120.00  182
 47  ω   -109.00 -13.00   0.50    1.12    --  -40.33 -77.00  60.00  192
 48  ω   -109.00 -13.00   0.50    1.12    --  -40.33 -77.00-180.00  192
 49  ω   -150.00 -63.00   0.50    4.47    --  -82.50 -52.00-139.00  174
 50  ω   -149.00 -78.00   0.50    4.47    --  -82.50-117.00 -60.00  142
 51  ω   -149.00 -78.00   0.50    4.47    --  -82.50-117.00 -90.00  142
 52  ω   -153.00 -68.00   0.50    4.47    --  -82.50 -25.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1335163000
_diffrn_orient_matrix_UB_12      0.0341856000
_diffrn_orient_matrix_UB_13      0.0264780000
_diffrn_orient_matrix_UB_21      -0.0110429000
_diffrn_orient_matrix_UB_22      0.0552474000
_diffrn_orient_matrix_UB_23      -0.0651837000
_diffrn_orient_matrix_UB_31      -0.1103368000
_diffrn_orient_matrix_UB_32      -0.0912453000
_diffrn_orient_matrix_UB_33      -0.0863163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6345
_reflns_number_total             7241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00C,H00D), C00X(H00E,H00F), C010(H01A,H01B), C011(H01C,
 H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C019(H019),
 C01C(H01Q), C01E(H01U)
2.d Idealised Me refined as rotating group:
 C017(H01E,H01F,H01G), C01A(H01K,H01L,H01M), C01B(H01N,H01O,H01P), C01D(H01R,
 H01S,H01T), C01F(H01V,H01W,H01X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ca01 Ca 0.50992(3) 0.34497(2) 0.67232(2) 0.02522(9) Uani 1 1 d . . . . .
Si02 Si 0.70420(5) 0.35247(3) 0.87936(3) 0.02990(12) Uani 1 1 d . . . . .
Si03 Si 0.57503(5) 0.14570(3) 0.73093(3) 0.02977(12) Uani 1 1 d . . . . .
N004 N 0.83127(15) 0.54054(10) 0.69843(10) 0.0284(3) Uani 1 1 d . . . . .
N005 N 0.66432(16) 0.24302(10) 0.50073(10) 0.0289(3) Uani 1 1 d . . . . .
N006 N 0.83464(15) 0.39481(10) 0.62114(10) 0.0289(3) Uani 1 1 d . . . . .
N007 N 0.43047(16) 0.19600(10) 0.41950(10) 0.0299(3) Uani 1 1 d . . . . .
N008 N 0.60252(16) 0.26719(10) 0.76741(10) 0.0288(3) Uani 1 1 d . . . . .
C009 C 0.29845(17) 0.42072(12) 0.58296(12) 0.0275(3) Uani 1 1 d . . . . .
C00A C 0.23528(18) 0.31838(13) 0.53000(13) 0.0302(4) Uani 1 1 d . . . . .
C00B C 0.98595(18) 0.89750(12) 0.86922(11) 0.0290(4) Uani 1 1 d . . . . .
C00C C 0.52852(19) 0.24377(12) 0.51158(12) 0.0285(3) Uani 1 1 d . . . . .
C00D C 0.30090(19) 0.44985(13) 0.68102(12) 0.0313(4) Uani 1 1 d . . . . .
C00E C 0.85708(19) 0.89515(12) 0.90218(11) 0.0301(4) Uani 1 1 d . . . . .
C00F C 0.75952(18) 0.44776(12) 0.67539(11) 0.0269(3) Uani 1 1 d . . . . .
C00G C 1.05336(19) 0.82414(13) 0.88042(12) 0.0303(4) Uani 1 1 d . . . . .
C00H C 0.35653(18) 0.49244(13) 0.55568(12) 0.0301(4) Uani 1 1 d . . . . .
H00H H 0.358354 0.474536 0.491977 0.036 Uiso 1 1 calc R U . . .
C00I C 0.19326(19) 0.28388(13) 0.59422(14) 0.0339(4) Uani 1 1 d . . . . .
C00J C 0.8454(2) 0.82024(13) 0.93311(12) 0.0325(4) Uani 1 1 d . . . . .
C00K C 0.5049(2) 0.16670(13) 0.35397(13) 0.0349(4) Uani 1 1 d . . . . .
H00K H 0.459722 0.132012 0.285808 0.042 Uiso 1 1 calc R U . . .
C00L C 1.0427(2) 0.95649(13) 0.83011(13) 0.0355(4) Uani 1 1 d . . . . .
H00L H 0.998932 1.007395 0.823595 0.043 Uiso 1 1 calc R U . . .
C00M C 0.9727(2) 0.77122(13) 0.92533(12) 0.0326(4) Uani 1 1 d . . . . .
H00M H 1.041744 0.787145 0.992119 0.039 Uiso 1 1 calc R U . . .
C00N C 0.94504(19) 0.54488(14) 0.65997(13) 0.0348(4) Uani 1 1 d . . . . .
H00N H 1.009284 0.602026 0.667168 0.042 Uiso 1 1 calc R U . . .
C00O C 0.6525(2) 0.19674(13) 0.40529(13) 0.0347(4) Uani 1 1 d . . . . .
H00O H 0.732756 0.188007 0.381016 0.042 Uiso 1 1 calc R U . . .
C00P C 0.80302(19) 0.28987(13) 0.58374(13) 0.0322(4) Uani 1 1 d . . . . .
H00A H 0.794955 0.269421 0.635285 0.039 Uiso 1 1 calc R U . . .
H00B H 0.887743 0.268376 0.564781 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.4099(2) 0.58735(13) 0.62114(13) 0.0349(4) Uani 1 1 d . . . . .
H00Q H 0.448085 0.635040 0.602164 0.042 Uiso 1 1 calc R U . . .
C00R C 0.8084(2) 0.62705(12) 0.76712(12) 0.0318(4) Uani 1 1 d . . . . .
H00C H 0.705518 0.612500 0.769095 0.038 Uiso 1 1 calc R U . . .
H00D H 0.817463 0.680118 0.745363 0.038 Uiso 1 1 calc R U . . .
C00S C 1.1758(2) 0.80765(14) 0.85150(13) 0.0369(4) Uani 1 1 d . . . . .
H00S H 1.221423 0.757748 0.859034 0.044 Uiso 1 1 calc R U . . .
C00T C 0.94675(19) 0.45311(14) 0.61086(13) 0.0351(4) Uani 1 1 d . . . . .
H00T H 1.011706 0.432103 0.575950 0.042 Uiso 1 1 calc R U . . .
C00U C 0.4094(2) 0.61608(14) 0.71674(14) 0.0382(4) Uani 1 1 d . . . . .
H00U H 0.445684 0.682695 0.760660 0.046 Uiso 1 1 calc R U . . .
C00V C 0.2350(2) 0.36350(14) 0.68754(14) 0.0360(4) Uani 1 1 d . . . . .
C00W C 0.3568(2) 0.54850(14) 0.74648(13) 0.0367(4) Uani 1 1 d . . . . .
H00W H 0.358172 0.568155 0.810997 0.044 Uiso 1 1 calc R U . . .
C00X C 0.2032(2) 0.26236(13) 0.42384(13) 0.0357(4) Uani 1 1 d . . . . .
H00E H 0.243092 0.307534 0.399194 0.043 Uiso 1 1 calc R U . . .
H00F H 0.092567 0.241009 0.390905 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.7543(2) 0.95265(14) 0.90469(12) 0.0359(4) Uani 1 1 d . . . . .
H00Y H 0.763734 1.004240 0.884773 0.043 Uiso 1 1 calc R U . . .
C00Z C 1.1651(2) 0.93875(15) 0.80092(13) 0.0406(4) Uani 1 1 d . . . . .
H00Z H 1.204477 0.977581 0.773358 0.049 Uiso 1 1 calc R U . . .
C010 C 0.9243(2) 0.66045(13) 0.86889(13) 0.0367(4) Uani 1 1 d . . . . .
H01A H 0.880709 0.631215 0.905509 0.044 Uiso 1 1 calc R U . . .
H01B H 1.014415 0.636256 0.863366 0.044 Uiso 1 1 calc R U . . .
C011 C 0.2667(2) 0.17287(13) 0.39364(13) 0.0356(4) Uani 1 1 d . . . . .
H01C H 0.237729 0.130790 0.424435 0.043 Uiso 1 1 calc R U . . .
H01D H 0.219842 0.135391 0.322760 0.043 Uiso 1 1 calc R U . . .
C012 C 0.7280(2) 0.80111(15) 0.96513(13) 0.0407(4) Uani 1 1 d . . . . .
H012 H 0.718390 0.750130 0.985868 0.049 Uiso 1 1 calc R U . . .
C013 C 1.2302(2) 0.86550(15) 0.81138(13) 0.0414(4) Uani 1 1 d . . . . .
H013 H 1.313502 0.854678 0.790759 0.050 Uiso 1 1 calc R U . . .
C014 C 0.1211(2) 0.18969(15) 0.58092(17) 0.0442(5) Uani 1 1 d . . . . .
H014 H 0.091133 0.136210 0.519690 0.053 Uiso 1 1 calc R U . . .
C015 C 0.6384(2) 0.93290(15) 0.93676(13) 0.0420(5) Uani 1 1 d . . . . .
H015 H 0.567058 0.971155 0.938639 0.050 Uiso 1 1 calc R U . . .
C016 C 0.6248(2) 0.85802(16) 0.96622(13) 0.0426(5) Uani 1 1 d . . . . .
H016 H 0.543774 0.845298 0.987524 0.051 Uiso 1 1 calc R U . . .
C017 C 0.9124(2) 0.37341(16) 0.90381(14) 0.0432(5) Uani 1 1 d . . . . .
H01E H 0.940842 0.311747 0.893104 0.065 Uiso 1 1 calc R U . . .
H01F H 0.966869 0.420026 0.970940 0.065 Uiso 1 1 calc R U . . .
H01G H 0.938053 0.399384 0.860144 0.065 Uiso 1 1 calc R U . . .
C018 C 0.6523(2) 0.47149(14) 0.89402(14) 0.0368(4) Uani 1 1 d . . . . .
C019 C 0.2051(2) 0.34732(17) 0.76396(16) 0.0461(5) Uani 1 1 d . . . . .
H019 H 0.231651 0.399529 0.825701 0.055 Uiso 1 1 calc R U . . .
C01A C 0.7527(2) 0.10407(15) 0.73425(18) 0.0475(5) Uani 1 1 d . . . . .
H01K H 0.794998 0.121036 0.690667 0.071 Uiso 1 1 calc R U . . .
H01L H 0.730078 0.033433 0.713537 0.071 Uiso 1 1 calc R U . . .
H01M H 0.825913 0.136010 0.800274 0.071 Uiso 1 1 calc R U . . .
C01B C 0.6711(3) 0.33101(16) 0.98293(14) 0.0458(5) Uani 1 1 d . . . . .
H01N H 0.563404 0.320505 0.973590 0.069 Uiso 1 1 calc R U . . .
H01O H 0.728049 0.387824 1.043634 0.069 Uiso 1 1 calc R U . . .
H01P H 0.704480 0.273509 0.985518 0.069 Uiso 1 1 calc R U . . .
C01C C 0.1363(3) 0.25424(19) 0.74756(19) 0.0560(6) Uani 1 1 d . . . . .
H01Q H 0.116747 0.242805 0.798899 0.067 Uiso 1 1 calc R U . . .
C01D C 0.4394(3) 0.07615(15) 0.60518(16) 0.0526(6) Uani 1 1 d . . . . .
H01R H 0.342467 0.092693 0.600773 0.079 Uiso 1 1 calc R U . . .
H01S H 0.425514 0.006311 0.588117 0.079 Uiso 1 1 calc R U . . .
H01T H 0.478970 0.092839 0.560454 0.079 Uiso 1 1 calc R U . . .
C01E C 0.0953(2) 0.17703(17) 0.6573(2) 0.0537(6) Uani 1 1 d . . . . .
H01U H 0.048369 0.114012 0.648443 0.064 Uiso 1 1 calc R U . . .
C01F C 0.4971(3) 0.09916(15) 0.80812(18) 0.0525(6) Uani 1 1 d . . . . .
H01V H 0.573847 0.122226 0.872414 0.079 Uiso 1 1 calc R U . . .
H01W H 0.468805 0.027913 0.778042 0.079 Uiso 1 1 calc R U . . .
H01X H 0.408144 0.123109 0.814117 0.079 Uiso 1 1 calc R U . . .
H01H H 0.667(2) 0.4962(16) 0.8499(16) 0.047(6) Uiso 1 1 d . . . . .
H01I H 0.717(3) 0.5231(17) 0.9580(17) 0.048(6) Uiso 1 1 d . . . . .
H01J H 0.548(3) 0.4677(18) 0.8905(18) 0.066(7) Uiso 1 1 d . . . . .


_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
Ca01 Si02 3.2416(5) . ?
Ca01 Si03 3.5583(5) . ?
Ca01 N008 2.2955(13) . ?
Ca01 C009 2.7562(16) . ?
Ca01 C00A 2.8145(17) . ?
Ca01 C00C 2.5219(17) . ?
Ca01 C00D 2.7105(16) . ?
Ca01 C00F 2.6587(17) . ?
Ca01 C00I 2.8149(17) . ?
Ca01 C00V 2.7390(17) . ?
Ca01 C018 3.113(2) . ?
Ca01 H01H 2.75(2) . ?
Si02 N008 1.6850(15) . ?
Si02 C017 1.877(2) . ?
Si02 C018 1.891(2) . ?
Si02 C01B 1.8809(19) . ?
Si03 N008 1.6887(15) . ?
Si03 C01A 1.878(2) . ?
Si03 C01D 1.862(2) . ?
Si03 C01F 1.881(2) . ?
N004 C00F 1.359(2) . ?
N004 C00N 1.388(2) . ?
N004 C00R 1.461(2) . ?
N005 C00C 1.354(2) . ?
N005 C00O 1.381(2) . ?
N005 C00P 1.453(2) . ?
N006 C00F 1.373(2) . ?
N006 C00P 1.447(2) . ?
N006 C00T 1.386(2) . ?
N007 C00C 1.356(2) . ?
N007 C00K 1.389(2) . ?
N007 C011 1.462(2) . ?
C009 C00A 1.428(2) . ?
C009 C00D 1.444(2) . ?
C009 C00H 1.417(2) . ?
C00A C00I 1.424(2) . ?
C00A C00X 1.503(3) . ?
C00B C00E 1.463(2) . ?
C00B C00G 1.399(2) . ?
C00B C00L 1.396(2) . ?
C00D C00V 1.436(3) . ?
C00D C00W 1.409(3) . ?
C00E C00J 1.399(2) . ?
C00E C00Y 1.395(3) . ?
C00G C00M 1.519(2) . ?
C00G C00S 1.387(2) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.366(3) . ?
C00I C00V 1.439(3) . ?
C00I C014 1.425(3) . ?
C00J C00M 1.515(2) . ?
C00J C012 1.390(3) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.338(3) . ?
C00L H00L 0.9500 . ?
C00L C00Z 1.391(3) . ?
C00M H00M 1.0000 . ?
C00M C010 1.532(3) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.337(3) . ?
C00O H00O 0.9500 . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.416(3) . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00R C010 1.536(2) . ?
C00S H00S 0.9500 . ?
C00S C013 1.386(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.372(3) . ?
C00V C019 1.411(3) . ?
C00W H00W 0.9500 . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00X C011 1.533(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C015 1.381(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.383(3) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H012 0.9500 . ?
C012 C016 1.391(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01E 1.370(3) . ?
C015 H015 0.9500 . ?
C015 C016 1.384(3) . ?
C016 H016 0.9500 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C018 H01H 0.94(2) . ?
C018 H01I 0.99(2) . ?
C018 H01J 0.98(3) . ?
C019 H019 0.9500 . ?
C019 C01C 1.384(3) . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01A H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01C H01Q 0.9500 . ?
C01C C01E 1.393(4) . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E H01U 0.9500 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?

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
Si02 Ca01 Si03 52.238(13) . . ?
Si02 Ca01 H01H 47.3(5) . . ?
Si03 Ca01 H01H 99.5(5) . . ?
N008 Ca01 Si02 29.61(4) . . ?
N008 Ca01 Si03 22.62(4) . . ?
N008 Ca01 C009 155.57(5) . . ?
N008 Ca01 C00A 136.40(5) . . ?
N008 Ca01 C00C 103.46(5) . . ?
N008 Ca01 C00D 129.32(5) . . ?
N008 Ca01 C00F 102.57(5) . . ?
N008 Ca01 C00I 110.31(5) . . ?
N008 Ca01 C00V 106.02(5) . . ?
N008 Ca01 C018 63.25(5) . . ?
N008 Ca01 H01H 76.9(5) . . ?
C009 Ca01 Si02 144.17(4) . . ?
C009 Ca01 Si03 145.82(4) . . ?
C009 Ca01 C00A 29.68(5) . . ?
C009 Ca01 C00I 48.45(5) . . ?
C009 Ca01 C018 111.74(5) . . ?
C009 Ca01 H01H 103.9(5) . . ?
C00A Ca01 Si02 152.04(4) . . ?
C00A Ca01 Si03 118.23(4) . . ?
C00A Ca01 C00I 29.30(5) . . ?
C00A Ca01 C018 133.88(5) . . ?
C00A Ca01 H01H 131.3(5) . . ?
C00C Ca01 Si02 125.52(4) . . ?
C00C Ca01 Si03 85.26(4) . . ?
C00C Ca01 C009 90.28(5) . . ?
C00C Ca01 C00A 73.36(5) . . ?
C00C Ca01 C00D 120.33(5) . . ?
C00C Ca01 C00F 77.57(5) . . ?
C00C Ca01 C00I 91.01(6) . . ?
C00C Ca01 C00V 120.30(6) . . ?
C00C Ca01 C018 151.88(6) . . ?
C00C Ca01 H01H 143.6(5) . . ?
C00D Ca01 Si02 114.01(4) . . ?
C00D Ca01 Si03 134.44(4) . . ?
C00D Ca01 C009 30.61(5) . . ?
C00D Ca01 C00A 50.26(5) . . ?
C00D Ca01 C00I 49.68(5) . . ?
C00D Ca01 C00V 30.56(5) . . ?
C00D Ca01 C018 84.41(5) . . ?
C00D Ca01 H01H 81.5(5) . . ?
C00F Ca01 Si02 87.85(4) . . ?
C00F Ca01 Si03 111.92(4) . . ?
C00F Ca01 C009 100.05(5) . . ?
C00F Ca01 C00A 118.33(5) . . ?
C00F Ca01 C00D 110.25(5) . . ?
C00F Ca01 C00I 146.92(5) . . ?
C00F Ca01 C00V 140.54(6) . . ?
C00F Ca01 C018 81.38(5) . . ?
C00F Ca01 H01H 67.1(5) . . ?
C00I Ca01 Si02 123.09(4) . . ?
C00I Ca01 Si03 97.68(4) . . ?
C00I Ca01 C018 116.54(6) . . ?
C00I Ca01 H01H 123.5(5) . . ?
C00V Ca01 Si02 104.14(4) . . ?
C00V Ca01 Si03 104.81(4) . . ?
C00V Ca01 C009 49.66(5) . . ?
C00V Ca01 C00A 49.69(5) . . ?
C00V Ca01 C00I 29.99(6) . . ?
C00V Ca01 C018 87.75(6) . . ?
C00V Ca01 H01H 93.5(5) . . ?
C018 Ca01 Si02 34.55(4) . . ?
C018 Ca01 Si03 85.53(4) . . ?
C018 Ca01 H01H 17.0(5) . . ?
N008 Si02 Ca01 42.31(5) . . ?
N008 Si02 C017 112.37(8) . . ?
N008 Si02 C018 109.38(8) . . ?
N008 Si02 C01B 116.58(9) . . ?
C017 Si02 Ca01 114.24(6) . . ?
C017 Si02 C018 108.12(10) . . ?
C017 Si02 C01B 106.62(9) . . ?
C018 Si02 Ca01 69.01(6) . . ?
C01B Si02 Ca01 138.86(7) . . ?
C01B Si02 C018 103.12(9) . . ?
N008 Si03 Ca01 31.53(5) . . ?
N008 Si03 C01A 113.23(8) . . ?
N008 Si03 C01D 112.67(8) . . ?
N008 Si03 C01F 113.08(8) . . ?
C01A Si03 Ca01 122.15(7) . . ?
C01A Si03 C01F 105.10(10) . . ?
C01D Si03 Ca01 81.34(7) . . ?
C01D Si03 C01A 106.45(11) . . ?
C01D Si03 C01F 105.65(12) . . ?
C01F Si03 Ca01 128.35(7) . . ?
C00F N004 C00N 112.55(14) . . ?
C00F N004 C00R 124.48(14) . . ?
C00N N004 C00R 122.42(15) . . ?
C00C N005 C00O 112.64(14) . . ?
C00C N005 C00P 120.87(14) . . ?
C00O N005 C00P 126.46(14) . . ?
C00F N006 C00P 122.68(14) . . ?
C00F N006 C00T 112.58(15) . . ?
C00T N006 C00P 124.67(14) . . ?
C00C N007 C00K 111.61(15) . . ?
C00C N007 C011 123.83(14) . . ?
C00K N007 C011 124.45(15) . . ?
Si02 N008 Ca01 108.07(7) . . ?
Si02 N008 Si03 126.08(8) . . ?
Si03 N008 Ca01 125.85(8) . . ?
C00A C009 Ca01 77.42(9) . . ?
C00A C009 C00D 109.75(15) . . ?
C00D C009 Ca01 72.94(9) . . ?
C00H C009 Ca01 115.24(10) . . ?
C00H C009 C00A 131.52(16) . . ?
C00H C009 C00D 118.72(16) . . ?
C009 C00A Ca01 72.90(9) . . ?
C009 C00A C00X 125.43(15) . . ?
C00I C00A Ca01 75.37(10) . . ?
C00I C00A C009 106.62(15) . . ?
C00I C00A C00X 127.55(16) . . ?
C00X C00A Ca01 122.75(11) . . ?
C00G C00B C00E 108.46(15) . . ?
C00L C00B C00E 131.14(17) . . ?
C00L C00B C00G 120.39(16) . . ?
N005 C00C Ca01 120.76(11) . . ?
N005 C00C N007 102.95(14) . . ?
N007 C00C Ca01 135.31(12) . . ?
C009 C00D Ca01 76.45(9) . . ?
C00V C00D Ca01 75.82(9) . . ?
C00V C00D C009 106.51(16) . . ?
C00W C00D Ca01 115.23(11) . . ?
C00W C00D C009 119.73(16) . . ?
C00W C00D C00V 133.72(16) . . ?
C00J C00E C00B 108.79(15) . . ?
C00Y C00E C00B 130.19(17) . . ?
C00Y C00E C00J 121.02(17) . . ?
N004 C00F Ca01 141.41(12) . . ?
N004 C00F N006 101.96(14) . . ?
N006 C00F Ca01 115.20(11) . . ?
C00B C00G C00M 110.39(15) . . ?
C00S C00G C00B 120.75(17) . . ?
C00S C00G C00M 128.86(16) . . ?
C009 C00H H00H 120.1 . . ?
C00Q C00H C009 119.87(16) . . ?
C00Q C00H H00H 120.1 . . ?
C00A C00I Ca01 75.33(9) . . ?
C00A C00I C00V 109.28(16) . . ?
C00A C00I C014 131.91(19) . . ?
C00V C00I Ca01 72.09(10) . . ?
C014 C00I Ca01 118.72(12) . . ?
C014 C00I C00V 118.81(17) . . ?
C00E C00J C00M 110.30(15) . . ?
C012 C00J C00E 119.84(17) . . ?
C012 C00J C00M 129.87(17) . . ?
N007 C00K H00K 126.6 . . ?
C00O C00K N007 106.82(15) . . ?
C00O C00K H00K 126.6 . . ?
C00B C00L H00L 120.9 . . ?
C00Z C00L C00B 118.22(17) . . ?
C00Z C00L H00L 120.9 . . ?
C00G C00M H00M 108.4 . . ?
C00G C00M C010 113.99(15) . . ?
C00J C00M C00G 101.96(14) . . ?
C00J C00M H00M 108.4 . . ?
C00J C00M C010 115.32(15) . . ?
C010 C00M H00M 108.4 . . ?
N004 C00N H00N 126.6 . . ?
C00T C00N N004 106.76(15) . . ?
C00T C00N H00N 126.6 . . ?
N005 C00O H00O 127.0 . . ?
C00K C00O N005 105.98(15) . . ?
C00K C00O H00O 127.0 . . ?
N005 C00P H00A 109.2 . . ?
N005 C00P H00B 109.2 . . ?
N006 C00P N005 112.00(13) . . ?
N006 C00P H00A 109.2 . . ?
N006 C00P H00B 109.2 . . ?
H00A C00P H00B 107.9 . . ?
C00H C00Q H00Q 119.3 . . ?
C00H C00Q C00U 121.31(17) . . ?
C00U C00Q H00Q 119.3 . . ?
N004 C00R H00C 109.4 . . ?
N004 C00R H00D 109.4 . . ?
N004 C00R C010 111.10(14) . . ?
H00C C00R H00D 108.0 . . ?
C010 C00R H00C 109.4 . . ?
C010 C00R H00D 109.4 . . ?
C00G C00S H00S 120.7 . . ?
C013 C00S C00G 118.59(18) . . ?
C013 C00S H00S 120.7 . . ?
N006 C00T H00T 126.9 . . ?
C00N C00T N006 106.14(15) . . ?
C00N C00T H00T 126.9 . . ?
C00Q C00U H00U 119.7 . . ?
C00W C00U C00Q 120.55(17) . . ?
C00W C00U H00U 119.7 . . ?
C00D C00V Ca01 73.62(9) . . ?
C00D C00V C00I 107.80(15) . . ?
C00I C00V Ca01 77.92(9) . . ?
C019 C00V Ca01 115.93(12) . . ?
C019 C00V C00D 132.27(19) . . ?
C019 C00V C00I 119.92(18) . . ?
C00D C00W H00W 120.1 . . ?
C00U C00W C00D 119.79(16) . . ?
C00U C00W H00W 120.1 . . ?
C00A C00X H00E 108.0 . . ?
C00A C00X H00F 108.0 . . ?
C00A C00X C011 117.37(15) . . ?
H00E C00X H00F 107.2 . . ?
C011 C00X H00E 108.0 . . ?
C011 C00X H00F 108.0 . . ?
C00E C00Y H00Y 120.7 . . ?
C015 C00Y C00E 118.50(19) . . ?
C015 C00Y H00Y 120.7 . . ?
C00L C00Z H00Z 119.5 . . ?
C013 C00Z C00L 121.05(18) . . ?
C013 C00Z H00Z 119.5 . . ?
C00M C010 C00R 112.99(14) . . ?
C00M C010 H01A 109.0 . . ?
C00M C010 H01B 109.0 . . ?
C00R C010 H01A 109.0 . . ?
C00R C010 H01B 109.0 . . ?
H01A C010 H01B 107.8 . . ?
N007 C011 C00X 113.98(15) . . ?
N007 C011 H01C 108.8 . . ?
N007 C011 H01D 108.8 . . ?
C00X C011 H01C 108.8 . . ?
C00X C011 H01D 108.8 . . ?
H01C C011 H01D 107.7 . . ?
C00J C012 H012 120.6 . . ?
C00J C012 C016 118.74(19) . . ?
C016 C012 H012 120.6 . . ?
C00S C013 H013 119.5 . . ?
C00Z C013 C00S 120.99(18) . . ?
C00Z C013 H013 119.5 . . ?
C00I C014 H014 120.3 . . ?
C01E C014 C00I 119.4(2) . . ?
C01E C014 H014 120.3 . . ?
C00Y C015 H015 119.6 . . ?
C00Y C015 C016 120.80(19) . . ?
C016 C015 H015 119.6 . . ?
C012 C016 H016 119.5 . . ?
C015 C016 C012 121.08(18) . . ?
C015 C016 H016 119.5 . . ?
Si02 C017 H01E 109.5 . . ?
Si02 C017 H01F 109.5 . . ?
Si02 C017 H01G 109.5 . . ?
H01E C017 H01F 109.5 . . ?
H01E C017 H01G 109.5 . . ?
H01F C017 H01G 109.5 . . ?
Ca01 C018 H01H 59.2(14) . . ?
Ca01 C018 H01I 162.6(13) . . ?
Ca01 C018 H01J 84.1(15) . . ?
Si02 C018 Ca01 76.44(6) . . ?
Si02 C018 H01H 115.4(13) . . ?
Si02 C018 H01I 109.8(13) . . ?
Si02 C018 H01J 112.2(15) . . ?
H01H C018 H01I 104.1(18) . . ?
H01H C018 H01J 108(2) . . ?
H01I C018 H01J 107.3(19) . . ?
C00V C019 H019 120.5 . . ?
C01C C019 C00V 119.0(2) . . ?
C01C C019 H019 120.5 . . ?
Si03 C01A H01K 109.5 . . ?
Si03 C01A H01L 109.5 . . ?
Si03 C01A H01M 109.5 . . ?
H01K C01A H01L 109.5 . . ?
H01K C01A H01M 109.5 . . ?
H01L C01A H01M 109.5 . . ?
Si02 C01B H01N 109.5 . . ?
Si02 C01B H01O 109.5 . . ?
Si02 C01B H01P 109.5 . . ?
H01N C01B H01O 109.5 . . ?
H01N C01B H01P 109.5 . . ?
H01O C01B H01P 109.5 . . ?
C019 C01C H01Q 119.4 . . ?
C019 C01C C01E 121.29(19) . . ?
C01E C01C H01Q 119.4 . . ?
Si03 C01D H01R 109.5 . . ?
Si03 C01D H01S 109.5 . . ?
Si03 C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
C014 C01E C01C 121.6(2) . . ?
C014 C01E H01U 119.2 . . ?
C01C C01E H01U 119.2 . . ?
Si03 C01F H01V 109.5 . . ?
Si03 C01F H01W 109.5 . . ?
Si03 C01F H01X 109.5 . . ?
H01V C01F H01W 109.5 . . ?
H01V C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca01 Si02 N008 Si03 179.33(14) . . . . ?
Ca01 Si03 N008 Si02 -179.21(17) . . . . ?
Ca01 C009 C00A C00I 68.43(11) . . . . ?
Ca01 C009 C00A C00X -118.41(16) . . . . ?
Ca01 C009 C00D C00V -70.47(11) . . . . ?
Ca01 C009 C00D C00W 111.54(15) . . . . ?
Ca01 C009 C00H C00Q -85.22(17) . . . . ?
Ca01 C00A C00I C00V 64.64(12) . . . . ?
Ca01 C00A C00I C014 -115.63(19) . . . . ?
Ca01 C00A C00X C011 36.3(2) . . . . ?
Ca01 C00D C00V C00I -71.13(12) . . . . ?
Ca01 C00D C00V C019 110.4(2) . . . . ?
Ca01 C00D C00W C00U 87.95(18) . . . . ?
Ca01 C00I C00V C00D 68.19(11) . . . . ?
Ca01 C00I C00V C019 -113.13(16) . . . . ?
Ca01 C00I C014 C01E 83.4(2) . . . . ?
Ca01 C00V C019 C01C -90.3(2) . . . . ?
N004 C00N C00T N006 -0.48(19) . . . . ?
N004 C00R C010 C00M 145.13(15) . . . . ?
N007 C00K C00O N005 0.35(19) . . . . ?
N008 Si02 C018 Ca01 -12.96(7) . . . . ?
C009 C00A C00I Ca01 -66.73(11) . . . . ?
C009 C00A C00I C00V -2.10(18) . . . . ?
C009 C00A C00I C014 177.64(17) . . . . ?
C009 C00A C00X C011 127.90(18) . . . . ?
C009 C00D C00V Ca01 70.91(11) . . . . ?
C009 C00D C00V C00I -0.22(18) . . . . ?
C009 C00D C00V C019 -178.67(18) . . . . ?
C009 C00D C00W C00U -0.4(2) . . . . ?
C009 C00H C00Q C00U 0.4(2) . . . . ?
C00A C009 C00D Ca01 69.38(11) . . . . ?
C00A C009 C00D C00V -1.09(18) . . . . ?
C00A C009 C00D C00W -179.08(14) . . . . ?
C00A C009 C00H C00Q 179.27(16) . . . . ?
C00A C00I C00V Ca01 -66.74(12) . . . . ?
C00A C00I C00V C00D 1.45(19) . . . . ?
C00A C00I C00V C019 -179.87(16) . . . . ?
C00A C00I C014 C01E 179.34(18) . . . . ?
C00A C00X C011 N007 -70.4(2) . . . . ?
C00B C00E C00J C00M 2.24(19) . . . . ?
C00B C00E C00J C012 -177.94(15) . . . . ?
C00B C00E C00Y C015 177.85(17) . . . . ?
C00B C00G C00M C00J 3.00(18) . . . . ?
C00B C00G C00M C010 127.95(16) . . . . ?
C00B C00G C00S C013 0.1(3) . . . . ?
C00B C00L C00Z C013 -0.8(3) . . . . ?
C00C N005 C00O C00K -0.3(2) . . . . ?
C00C N005 C00P N006 -72.8(2) . . . . ?
C00C N007 C00K C00O -0.3(2) . . . . ?
C00C N007 C011 C00X 61.0(2) . . . . ?
C00D C009 C00A Ca01 -66.46(11) . . . . ?
C00D C009 C00A C00I 1.97(18) . . . . ?
C00D C009 C00A C00X 175.13(15) . . . . ?
C00D C009 C00H C00Q -1.6(2) . . . . ?
C00D C00V C019 C01C 178.70(19) . . . . ?
C00E C00B C00G C00M -1.85(18) . . . . ?
C00E C00B C00G C00S 177.75(15) . . . . ?
C00E C00B C00L C00Z -177.12(17) . . . . ?
C00E C00J C00M C00G -3.15(18) . . . . ?
C00E C00J C00M C010 -127.20(16) . . . . ?
C00E C00J C012 C016 -0.5(3) . . . . ?
C00E C00Y C015 C016 0.3(3) . . . . ?
C00F N004 C00N C00T 0.16(19) . . . . ?
C00F N004 C00R C010 93.33(19) . . . . ?
C00F N006 C00P N005 76.01(19) . . . . ?
C00F N006 C00T C00N 0.7(2) . . . . ?
C00G C00B C00E C00J -0.24(19) . . . . ?
C00G C00B C00E C00Y -179.39(17) . . . . ?
C00G C00B C00L C00Z 1.4(2) . . . . ?
C00G C00M C010 C00R -63.4(2) . . . . ?
C00G C00S C013 C00Z 0.5(3) . . . . ?
C00H C009 C00A Ca01 112.71(17) . . . . ?
C00H C009 C00A C00I -178.86(16) . . . . ?
C00H C009 C00A C00X -5.7(3) . . . . ?
C00H C009 C00D Ca01 -109.91(13) . . . . ?
C00H C009 C00D C00V 179.62(14) . . . . ?
C00H C009 C00D C00W 1.6(2) . . . . ?
C00H C00Q C00U C00W 0.9(3) . . . . ?
C00I C00A C00X C011 -60.4(2) . . . . ?
C00I C00V C019 C01C 0.4(3) . . . . ?
C00I C014 C01E C01C 0.8(3) . . . . ?
C00J C00E C00Y C015 -1.2(3) . . . . ?
C00J C00M C010 C00R 54.0(2) . . . . ?
C00J C012 C016 C015 -0.4(3) . . . . ?
C00K N007 C00C Ca01 168.18(13) . . . . ?
C00K N007 C00C N005 0.05(18) . . . . ?
C00K N007 C011 C00X -123.20(18) . . . . ?
C00L C00B C00E C00J 178.42(17) . . . . ?
C00L C00B C00E C00Y -0.7(3) . . . . ?
C00L C00B C00G C00M 179.32(15) . . . . ?
C00L C00B C00G C00S -1.1(2) . . . . ?
C00L C00Z C013 C00S -0.2(3) . . . . ?
C00M C00G C00S C013 179.62(17) . . . . ?
C00M C00J C012 C016 179.32(17) . . . . ?
C00N N004 C00F Ca01 -164.21(14) . . . . ?
C00N N004 C00F N006 0.23(17) . . . . ?
C00N N004 C00R C010 -77.4(2) . . . . ?
C00O N005 C00C Ca01 -170.13(11) . . . . ?
C00O N005 C00C N007 0.18(18) . . . . ?
C00O N005 C00P N006 105.32(18) . . . . ?
C00P N005 C00C Ca01 8.2(2) . . . . ?
C00P N005 C00C N007 178.52(14) . . . . ?
C00P N005 C00O C00K -178.57(16) . . . . ?
C00P N006 C00F Ca01 -14.09(18) . . . . ?
C00P N006 C00F N004 176.57(14) . . . . ?
C00P N006 C00T C00N -176.38(15) . . . . ?
C00Q C00U C00W C00D -0.9(3) . . . . ?
C00R N004 C00F Ca01 24.2(3) . . . . ?
C00R N004 C00F N006 -171.34(14) . . . . ?
C00R N004 C00N C00T 171.93(15) . . . . ?
C00S C00G C00M C00J -176.55(17) . . . . ?
C00S C00G C00M C010 -51.6(2) . . . . ?
C00T N006 C00F Ca01 168.80(11) . . . . ?
C00T N006 C00F N004 -0.54(18) . . . . ?
C00T N006 C00P N005 -107.24(18) . . . . ?
C00V C00D C00W C00U -177.70(18) . . . . ?
C00V C00I C014 C01E -0.9(3) . . . . ?
C00V C019 C01C C01E -0.6(3) . . . . ?
C00W C00D C00V Ca01 -111.5(2) . . . . ?
C00W C00D C00V C00I 177.36(18) . . . . ?
C00W C00D C00V C019 -1.1(3) . . . . ?
C00X C00A C00I Ca01 120.30(16) . . . . ?
C00X C00A C00I C00V -175.07(15) . . . . ?
C00X C00A C00I C014 4.7(3) . . . . ?
C00Y C00E C00J C00M -178.52(15) . . . . ?
C00Y C00E C00J C012 1.3(3) . . . . ?
C00Y C015 C016 C012 0.5(3) . . . . ?
C011 N007 C00C Ca01 -15.6(2) . . . . ?
C011 N007 C00C N005 176.28(15) . . . . ?
C011 N007 C00K C00O -176.47(16) . . . . ?
C012 C00J C00M C00G 177.05(18) . . . . ?
C012 C00J C00M C010 53.0(2) . . . . ?
C014 C00I C00V Ca01 113.49(15) . . . . ?
C014 C00I C00V C00D -178.32(15) . . . . ?
C014 C00I C00V C019 0.4(2) . . . . ?
C017 Si02 N008 Ca01 -101.97(9) . . . . ?
C017 Si02 N008 Si03 77.36(12) . . . . ?
C017 Si02 C018 Ca01 109.70(7) . . . . ?
C018 Si02 N008 Ca01 18.12(10) . . . . ?
C018 Si02 N008 Si03 -162.56(10) . . . . ?
C019 C01C C01E C014 0.0(3) . . . . ?
C01A Si03 N008 Ca01 114.07(11) . . . . ?
C01A Si03 N008 Si02 -65.14(13) . . . . ?
C01B Si02 N008 Ca01 134.54(9) . . . . ?
C01B Si02 N008 Si03 -46.13(14) . . . . ?
C01B Si02 C018 Ca01 -137.63(8) . . . . ?
C01D Si03 N008 Ca01 -6.81(13) . . . . ?
C01D Si03 N008 Si02 173.98(12) . . . . ?
C01F Si03 N008 Ca01 -126.53(11) . . . . ?
C01F Si03 N008 Si02 54.26(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_sus_flu2ce_sud2
_database_code_depnum_ccdc_archive 'CCDC 2177822'
loop_
_audit_author_name
_audit_author_address
'Debabrata Mukherjee'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H49 Li2 N5 Si2, 2(C7 H8), 1[C7H8]'
_chemical_formula_sum            'C57 H65 Li2 N5 Si2'
_chemical_formula_weight         890.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ce Si'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   12.11370(10)
_cell_length_b                   30.6579(3)
_cell_length_c                   15.47960(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5748.82(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32177
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.7630
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 19 -2 0.1424
7 -6 5 0.1938
-7 -10 -2 0.1129
-6 7 -5 0.2230
3 -17 4 0.1662
2 -18 4 0.1615
-6 -12 -1 0.0950
-3 5 9 0.2871
0 -12 8 0.1587
-3 18 1 0.1521
2 1 -10 0.1888
4 -14 -6 0.1600
0 -11 8 0.1586
-7 1 5 0.0894
7 1 -5 0.1064
-7 0 4 0.0647

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.8268 18.9531 -1.9858 0.5041 0.0911 -0.8589
6.5591 -5.9494 4.6567 0.7384 0.1403 0.6597
-6.6403 -9.6949 -2.2109 -0.9751 -0.1817 0.1273
-6.3370 7.1626 -4.7243 -0.6929 -0.1320 -0.7089
2.7889 -16.6280 4.2256 0.1098 0.0240 0.9937
2.0047 -17.6009 3.9371 -0.0028 0.0030 1.0000
-6.0728 -12.2811 -1.4781 -0.9412 -0.1748 0.2891
-2.9833 4.9227 8.9598 -0.1837 0.9825 0.0306
0.0693 -11.9772 8.0270 -0.1008 0.5249 0.8451
-3.1726 18.1865 0.5372 -0.0806 0.4468 -0.8910
2.1704 0.9264 -9.6476 0.1736 -0.9229 -0.3436
3.6438 -13.6409 -5.6480 0.1567 -0.8478 0.5066
-0.0882 -11.3600 8.2521 -0.1074 0.5603 0.8213
-6.6159 0.5825 5.4145 -0.7261 0.6868 -0.0331
6.9347 0.8121 -4.7078 0.7942 -0.6076 0.0090
-7.0377 0.2253 4.4690 -0.7923 0.6064 -0.0677

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57785
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.198
_diffrn_reflns_theta_min         3.198
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  31.00   0.50    1.40    --  -40.33  92.00 -40.00  208
  2  ω    -41.00  26.00   0.50    1.40    --  -40.33  36.00 124.00  134
  3  ω   -107.00 -26.00   0.50    1.40    --  -40.33 -36.00 -31.00  162
  4  ω    -20.00  73.00   0.50    1.40    --   40.33 -92.00-152.00  186
  5  ω     26.00 107.00   0.50    1.40    --   40.33  36.00 124.00  162
  6  ω     19.00  80.00   0.50    1.40    --   40.33-106.00 117.00  122
  7  ω    -83.00 -12.00   0.50    5.60    --  -82.50 106.00-143.00  142
  8  ω   -153.00 -82.00   0.50    5.60    --  -82.50-106.00 117.00  142
  9  ω   -149.00 -68.00   0.50    5.60    --  -82.50 -36.00 -31.00  162
 10  ω     25.00 106.00   0.50    5.60    --   96.67 -92.00-152.00  162
 11  ω     26.00 108.00   0.50    5.60    --   96.67-106.00 117.00  164
 12  ω    104.00 167.00   0.50    5.60    --   96.67 106.00-143.00  126
 13  ω    101.00 168.00   0.50    5.60    --   96.67  92.00 -40.00  134
 14  ω     82.00 163.00   0.50    5.60    --   96.67  36.00 124.00  162
 15  ω    -31.00  30.00   0.50    1.40    --  -40.33  25.00-120.00  122
 16  ω    -26.00  41.00   0.50    1.40    --   40.33 -36.00 -31.00  134
 17  ω    -30.00  31.00   0.50    1.40    --   40.33 -25.00-180.00  122
 18  ω    -47.00 -15.00   0.50    5.60    --  -82.50  42.00-150.00   64
 19  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00-120.00   54
 20  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00 150.00   54
 21  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00 120.00   54
 22  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00 -60.00   54
 23  ω     29.00  68.00   0.50    5.60    --   96.67 -59.00 -30.00   78
 24  ω     29.00  83.00   0.50    5.60    --   96.67 -68.00   0.00  108
 25  ω     29.00  68.00   0.50    5.60    --   96.67 -59.00 -90.00   78
 26  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00 -30.00   54
 27  ω     29.00  83.00   0.50    5.60    --   96.67 -68.00  90.00  108
 28  ω     29.00  83.00   0.50    5.60    --   96.67 -68.00-150.00  108
 29  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00-180.00   54
 30  ω     30.00  57.00   0.50    5.60    --   96.67 -50.00  90.00   54
 31  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00  90.00  192
 32  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00   0.00  192
 33  ω   -108.00 -17.00   0.50    1.40    --  -40.33 -64.00-120.00  182
 34  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00 120.00  192
 35  ω   -108.00 -17.00   0.50    1.40    --  -40.33 -64.00 -60.00  182
 36  ω    -78.00   4.00   0.50    1.40    --  -40.33 104.00  30.00  164
 37  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00  60.00  192
 38  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00-180.00  192
 39  ω    -31.00  30.00   0.50    1.40    --  -40.33  25.00 -30.00  122
 40  ω   -109.00 -13.00   0.50    1.40    --  -40.33 -77.00 -90.00  192
 41  ω     17.00 108.00   0.50    1.40    --   40.33  64.00-120.00  182
 42  ω     17.00 108.00   0.50    1.40    --   40.33  64.00-180.00  182
 43  ω     80.00 163.00   0.50    5.60    --   96.67  42.00  30.00  166
 44  ω     80.00 163.00   0.50    5.60    --   96.67  42.00 -90.00  166
 45  ω     82.00 167.00   0.50    5.60    --   96.67  25.00-150.00  170
 46  ω     75.00 102.00   0.50    5.60    --   96.67  59.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1197629000
_diffrn_orient_matrix_UB_12      0.0161520000
_diffrn_orient_matrix_UB_13      0.0105042000
_diffrn_orient_matrix_UB_21      -0.0278064000
_diffrn_orient_matrix_UB_22      0.0170279000
_diffrn_orient_matrix_UB_23      0.0910437000
_diffrn_orient_matrix_UB_31      0.0327873000
_diffrn_orient_matrix_UB_32      -0.0444167000
_diffrn_orient_matrix_UB_33      0.0387305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                9412
_reflns_number_total             10110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 3968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+0.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C01Q, C01U, C01C, C01O, C01L, C01P, C01X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01H, C01K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C011(H011)
3.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00T(H00C,H00D), C00W(H00E,H00H), C00X(H00I,H00J), C014(H01D,
 H01E)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00F(H00F), C00G(H00G), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01Y), C01C(H1), C01G(H01O), C01H(H01P), C01J(H01T),
 C01K(H01U), C01M(H01Z), C01O(H2), C01P(H3), C01Q(H4), C01U(H5)
3.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C01B(H01F,H01G,H01H), C01D(H01I,H01J,H01K), C01E(H01L,
 H01M,H01N), C01I(H01Q,H01R,H01S), C01N(H01V,H01W,H01X), C01T(H01,H,HA),
 C01X(H6,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si01 Si 0.17398(9) 0.36190(3) 0.73172(7) 0.0464(2) Uani 1 1 d . . . . .
Si02 Si 0.10754(8) 0.43380(3) 0.61325(7) 0.0469(2) Uani 1 1 d . . . . .
N003 N 0.3622(2) 0.34149(8) 0.41082(17) 0.0366(6) Uani 1 1 d . . . . .
N004 N 0.4426(2) 0.40225(9) 0.42710(17) 0.0361(6) Uani 1 1 d . . . . .
N005 N 0.5698(2) 0.42210(9) 0.67428(19) 0.0389(6) Uani 1 1 d . . . . .
N006 N 0.5337(2) 0.43876(9) 0.54546(18) 0.0376(6) Uani 1 1 d . . . . .
N007 N 0.2046(2) 0.40676(10) 0.67158(19) 0.0434(7) Uani 1 1 d . . . . .
C008 C 0.4466(3) 0.47782(10) 0.8114(2) 0.0374(7) Uani 1 1 d . . . . .
C009 C 0.4548(4) 0.56671(12) 0.6403(2) 0.0534(10) Uani 1 1 d . . . . .
H009 H 0.498708 0.578751 0.595444 0.064 Uiso 1 1 calc R U . . .
C00A C 0.1622(3) 0.19803(11) 0.4644(3) 0.0444(8) Uani 1 1 d . . . . .
C00B C 0.4275(3) 0.51272(10) 0.7522(2) 0.0378(7) Uani 1 1 d . . . . .
C00C C 0.1090(3) 0.23680(11) 0.4379(2) 0.0409(7) Uani 1 1 d . . . . .
C00D C 0.3655(3) 0.37640(10) 0.4643(2) 0.0352(7) Uani 1 1 d . . . . .
C00E C 0.3522(3) 0.47629(11) 0.8669(2) 0.0380(7) Uani 1 1 d . . . . .
C00F C 0.4883(3) 0.38366(11) 0.3533(2) 0.0401(7) Uani 1 1 d . . . . .
H00F H 0.544090 0.395656 0.317311 0.048 Uiso 1 1 calc R U . . .
C00G C 0.6686(3) 0.43434(12) 0.6373(3) 0.0447(8) Uani 1 1 d . . . . .
H00G H 0.738924 0.435347 0.664411 0.054 Uiso 1 1 calc R U . . .
C00H C 0.4844(3) 0.42487(10) 0.6199(2) 0.0369(7) Uani 1 1 d . . . . .
C00I C 0.3222(3) 0.53225(11) 0.7704(2) 0.0388(7) Uani 1 1 d . . . . .
C00J C 0.2436(3) 0.21813(12) 0.3343(3) 0.0468(8) Uani 1 1 d . . . . .
C00K C 0.4367(3) 0.34506(11) 0.3437(2) 0.0393(7) Uani 1 1 d . . . . .
H00K H 0.449184 0.324265 0.299259 0.047 Uiso 1 1 calc R U . . .
C00L C 0.3293(4) 0.45057(12) 0.9410(2) 0.0483(9) Uani 1 1 d . . . . .
H00L H 0.380558 0.429200 0.960181 0.058 Uiso 1 1 calc R U . . .
C00M C 0.2462(3) 0.18698(11) 0.4002(3) 0.0491(9) Uani 1 1 d . . . . .
C00N C 0.6447(3) 0.44467(11) 0.5539(3) 0.0429(8) Uani 1 1 d . . . . .
H00N H 0.694853 0.454065 0.510594 0.051 Uiso 1 1 calc R U . . .
C00O C 0.4929(3) 0.53060(11) 0.6853(2) 0.0445(8) Uani 1 1 d . . . . .
H00O H 0.562292 0.518010 0.671380 0.053 Uiso 1 1 calc R U . . .
C00P C 0.2741(3) 0.50884(11) 0.8419(2) 0.0385(7) Uani 1 1 d . . . . .
C00Q C 0.4744(3) 0.44390(10) 0.4640(2) 0.0388(7) Uani 1 1 d . . . . .
H00A H 0.407453 0.461719 0.473941 0.047 Uiso 1 1 calc R U . . .
H00B H 0.521931 0.459691 0.422440 0.047 Uiso 1 1 calc R U . . .
C00R C 0.1744(3) 0.51412(14) 0.8868(2) 0.0484(9) Uani 1 1 d . . . . .
H00R H 0.121804 0.535200 0.868638 0.058 Uiso 1 1 calc R U . . .
C00S C 0.2314(4) 0.45716(14) 0.9846(2) 0.0563(11) Uani 1 1 d . . . . .
H00S H 0.216406 0.440012 1.034367 0.068 Uiso 1 1 calc R U . . .
C00T C 0.2907(3) 0.30348(10) 0.4243(2) 0.0410(8) Uani 1 1 d . . . . .
H00C H 0.254134 0.306105 0.481276 0.049 Uiso 1 1 calc R U . . .
H00D H 0.336623 0.276785 0.425210 0.049 Uiso 1 1 calc R U . . .
C00U C 0.0266(3) 0.25461(12) 0.4877(3) 0.0469(8) Uani 1 1 d . . . . .
H00U H -0.009568 0.280579 0.469843 0.056 Uiso 1 1 calc R U . . .
C00V C 0.1538(4) 0.48784(15) 0.9587(3) 0.0564(10) Uani 1 1 d . . . . .
H00V H 0.086749 0.490953 0.989910 0.068 Uiso 1 1 calc R U . . .
C00W C 0.2031(3) 0.29887(11) 0.3549(2) 0.0421(8) Uani 1 1 d . . . . .
H00E H 0.235718 0.305859 0.297920 0.051 Uiso 1 1 calc R U . . .
H00H H 0.142735 0.319872 0.366087 0.051 Uiso 1 1 calc R U . . .
C00X C 0.5505(3) 0.45182(12) 0.8230(2) 0.0435(8) Uani 1 1 d . . . . .
H00I H 0.555822 0.442902 0.884279 0.052 Uiso 1 1 calc R U . . .
H00J H 0.614274 0.471018 0.810516 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.2865(3) 0.56875(12) 0.7242(2) 0.0461(8) Uani 1 1 d . . . . .
H00Y H 0.217223 0.581779 0.736832 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.3528(4) 0.58571(12) 0.6599(2) 0.0521(10) Uani 1 1 d . . . . .
H00Z H 0.328867 0.610597 0.628476 0.062 Uiso 1 1 calc R U . . .
C010 C 0.1649(3) 0.48791(13) 0.5789(3) 0.0530(9) Uani 1 1 d . . . . .
H01A H 0.182759 0.505309 0.630095 0.079 Uiso 1 1 calc R U . . .
H01B H 0.110022 0.503380 0.543877 0.079 Uiso 1 1 calc R U . . .
H01C H 0.231970 0.483308 0.544618 0.079 Uiso 1 1 calc R U . . .
C011 C 0.1558(3) 0.25214(12) 0.3531(2) 0.0448(8) Uani 1 1 d . . . . .
H011 H 0.097100 0.250381 0.307766 0.054 Uiso 1 1 calc R U . . .
C012 C -0.0038(4) 0.23395(12) 0.5658(3) 0.0539(9) Uani 1 1 d . . . . .
H012 H -0.060045 0.246135 0.601075 0.065 Uiso 1 1 calc R U . . .
C013 C 0.8151(4) 0.34490(17) 0.8273(3) 0.0630(11) Uani 1 1 d . . . . .
H013 H 0.882683 0.356072 0.805356 0.076 Uiso 1 1 calc R U . . .
C014 C 0.5601(3) 0.41140(12) 0.7672(2) 0.0438(8) Uani 1 1 d . . . . .
H01D H 0.625773 0.394497 0.785324 0.053 Uiso 1 1 calc R U . . .
H01E H 0.494230 0.392839 0.776172 0.053 Uiso 1 1 calc R U . . .
C015 C 0.1316(4) 0.17825(13) 0.5413(3) 0.0542(10) Uani 1 1 d . . . . .
H015 H 0.167737 0.152453 0.560143 0.065 Uiso 1 1 calc R U . . .
C016 C 0.6688(4) 0.34503(18) 0.9324(3) 0.0648(12) Uani 1 1 d . . . . .
H016 H 0.635087 0.356530 0.982875 0.078 Uiso 1 1 calc R U . . .
C017 C 0.0481(4) 0.19635(13) 0.5901(3) 0.0546(10) Uani 1 1 d . . . . .
H017 H 0.026115 0.182320 0.642094 0.065 Uiso 1 1 calc R U . . .
C018 C 0.7625(4) 0.31169(17) 0.7850(3) 0.0692(12) Uani 1 1 d . . . . .
H018 H 0.794026 0.300119 0.733746 0.083 Uiso 1 1 calc R U . . .
C019 C 0.7695(4) 0.36246(16) 0.9028(3) 0.0647(11) Uani 1 1 d . . . . .
C01A C 0.6183(5) 0.31083(18) 0.8875(3) 0.0711(13) Uani 1 1 d . . . . .
H01Y H 0.550808 0.298823 0.907861 0.085 Uiso 1 1 calc R U . . .
C01B C 0.0644(5) 0.40579(16) 0.5104(3) 0.0673(12) Uani 1 1 d . . . . .
H01F H 0.129575 0.400370 0.474494 0.101 Uiso 1 1 calc R U . . .
H01G H 0.012461 0.424423 0.478885 0.101 Uiso 1 1 calc R U . . .
H01H H 0.028665 0.377983 0.524355 0.101 Uiso 1 1 calc R U . . .
C01C C -0.0279(5) 0.58795(16) 0.6561(4) 0.0726(13) Uani 1 1 d . . . . .
H1 H 0.038818 0.588967 0.623940 0.087 Uiso 1 1 calc R U . . .
C01D C 0.0661(4) 0.32565(14) 0.6803(3) 0.0657(12) Uani 1 1 d . . . . .
H01I H 0.001185 0.343137 0.665199 0.099 Uiso 1 1 calc R U . . .
H01J H 0.044627 0.302730 0.721129 0.099 Uiso 1 1 calc R U . . .
H01K H 0.096544 0.312287 0.627966 0.099 Uiso 1 1 calc R U . . .
C01E C 0.1236(4) 0.37532(18) 0.8423(3) 0.0655(12) Uani 1 1 d . . . . .
H01L H 0.182471 0.389909 0.874766 0.098 Uiso 1 1 calc R U . . .
H01M H 0.102394 0.348413 0.872195 0.098 Uiso 1 1 calc R U . . .
H01N H 0.059501 0.394704 0.838195 0.098 Uiso 1 1 calc R U . . .
C01G C 0.3182(4) 0.21495(15) 0.2679(3) 0.0581(10) Uani 1 1 d . . . . .
H01O H 0.316995 0.235916 0.222741 0.070 Uiso 1 1 calc R U . . .
C01H C 0.3952(4) 0.18166(16) 0.2658(4) 0.0699(14) Uani 1 1 d . . . . .
H01P H 0.446336 0.179874 0.219450 0.084 Uiso 1 1 calc R U . . .
C01I C -0.0242(3) 0.44357(16) 0.6748(4) 0.0690(13) Uani 1 1 d . . . . .
H01Q H -0.063612 0.415899 0.682073 0.104 Uiso 1 1 calc R U . . .
H01R H -0.070782 0.464076 0.642672 0.104 Uiso 1 1 calc R U . . .
H01S H -0.006832 0.455834 0.731651 0.104 Uiso 1 1 calc R U . . .
C01J C 0.3225(3) 0.15314(13) 0.3987(3) 0.0569(10) Uani 1 1 d . . . . .
H01T H 0.322721 0.131869 0.443297 0.068 Uiso 1 1 calc R U . . .
C01K C 0.3977(4) 0.15057(15) 0.3321(4) 0.0674(13) Uani 1 1 d . . . . .
H01U H 0.450939 0.127831 0.331125 0.081 Uiso 1 1 calc R U . . .
C01L C -0.1388(5) 0.5544(2) 0.7649(4) 0.0816(16) Uani 1 1 d . . . . .
C01M C 0.6659(5) 0.29489(17) 0.8149(4) 0.0750(14) Uani 1 1 d . . . . .
H01Z H 0.631435 0.271676 0.784547 0.090 Uiso 1 1 calc R U . . .
C01N C 0.2995(4) 0.32588(16) 0.7399(4) 0.0766(14) Uani 1 1 d . . . . .
H01V H 0.328038 0.319877 0.681842 0.115 Uiso 1 1 calc R U . . .
H01W H 0.279353 0.298364 0.767989 0.115 Uiso 1 1 calc R U . . .
H01X H 0.356427 0.340649 0.774049 0.115 Uiso 1 1 calc R U . . .
C01O C -0.0428(4) 0.55665(16) 0.7170(3) 0.0621(11) Uani 1 1 d . . . . .
H2 H 0.013947 0.535856 0.726947 0.074 Uiso 1 1 calc R U . . .
C01P C -0.2197(6) 0.5815(3) 0.7543(5) 0.115(3) Uani 1 1 d . . . . .
H3 H -0.285007 0.579254 0.787939 0.138 Uiso 1 1 calc R U . . .
C01Q C -0.1115(7) 0.6189(2) 0.6407(5) 0.108(2) Uani 1 1 d . . . . .
H4 H -0.103023 0.641359 0.598929 0.130 Uiso 1 1 calc R U . . .
C01T C 0.8236(5) 0.3999(2) 0.9482(4) 0.0921(18) Uani 1 1 d . . . . .
H01 H 0.853777 0.389892 1.003497 0.138 Uiso 1 1 calc R U . . .
H H 0.768964 0.422891 0.958646 0.138 Uiso 1 1 calc R U . . .
HA H 0.883378 0.411426 0.912215 0.138 Uiso 1 1 calc R U . . .
C01U C -0.2077(8) 0.6148(3) 0.6902(7) 0.134(3) Uani 1 1 d . . . . .
H5 H -0.266666 0.634674 0.680986 0.161 Uiso 1 1 calc R U . . .
C01X C -0.1562(6) 0.5179(3) 0.8323(5) 0.113(3) Uani 1 1 d . . . . .
H6 H -0.201107 0.494632 0.806887 0.169 Uiso 1 1 calc R U . . .
HB H -0.194103 0.529883 0.882939 0.169 Uiso 1 1 calc R U . . .
HC H -0.084427 0.506102 0.849722 0.169 Uiso 1 1 calc R U . . .
Li1 Li 0.3133(6) 0.45090(19) 0.7173(4) 0.0488(14) Uani 1 1 d . . . . .
Li Li 0.3275(5) 0.38998(18) 0.5951(3) 0.0398(12) Uani 1 1 d . . . . .


_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
Si01 N007 1.702(3) . ?
Si01 C01D 1.891(5) . ?
Si01 C01E 1.864(5) . ?
Si01 C01N 1.883(5) . ?
Si01 Li 2.945(6) . ?
Si02 N007 1.698(3) . ?
Si02 C010 1.876(4) . ?
Si02 C01B 1.883(5) . ?
Si02 C01I 1.883(5) . ?
Si02 Li1 3.014(6) . ?
Si02 Li 2.997(6) . ?
N003 C00D 1.354(4) . ?
N003 C00K 1.380(5) . ?
N003 C00T 1.467(4) . ?
N004 C00D 1.353(4) . ?
N004 C00F 1.392(4) . ?
N004 C00Q 1.451(4) . ?
N005 C00G 1.379(5) . ?
N005 C00H 1.337(5) . ?
N005 C014 1.480(5) . ?
N006 C00H 1.366(4) . ?
N006 C00N 1.363(5) . ?
N006 C00Q 1.459(4) . ?
N007 Li1 2.017(7) . ?
N007 Li 1.970(6) . ?
C008 C00B 1.428(5) . ?
C008 C00E 1.432(5) . ?
C008 C00X 1.501(5) . ?
C008 Li1 2.326(7) . ?
C009 H009 0.9500 . ?
C009 C00O 1.387(6) . ?
C009 C00Z 1.399(6) . ?
C00A C00C 1.413(5) . ?
C00A C00M 1.462(6) . ?
C00A C015 1.386(6) . ?
C00B C00I 1.437(5) . ?
C00B C00O 1.414(5) . ?
C00B Li1 2.408(7) . ?
C00C C00U 1.375(5) . ?
C00C C011 1.506(5) . ?
C00D Li 2.118(6) . ?
C00E C00L 1.418(5) . ?
C00E C00P 1.428(5) . ?
C00E Li1 2.489(7) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.346(5) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.360(6) . ?
C00H Li1 2.683(8) . ?
C00H Li 2.214(7) . ?
C00I C00P 1.442(5) . ?
C00I C00Y 1.397(5) . ?
C00I Li1 2.628(7) . ?
C00J C00M 1.398(6) . ?
C00J C011 1.517(5) . ?
C00J C01G 1.372(6) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00S 1.380(6) . ?
C00M C01J 1.389(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00R 1.403(5) . ?
C00P Li1 2.665(7) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R H00R 0.9500 . ?
C00R C00V 1.396(6) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.389(7) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00T C00W 1.516(5) . ?
C00U H00U 0.9500 . ?
C00U C012 1.413(6) . ?
C00V H00V 0.9500 . ?
C00W H00E 0.9900 . ?
C00W H00H 0.9900 . ?
C00W C011 1.543(5) . ?
C00X H00I 0.9900 . ?
C00X H00J 0.9900 . ?
C00X C014 1.515(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.381(6) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 1.0000 . ?
C012 H012 0.9500 . ?
C012 C017 1.366(6) . ?
C013 H013 0.9500 . ?
C013 C018 1.368(7) . ?
C013 C019 1.401(7) . ?
C014 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C015 H015 0.9500 . ?
C015 C017 1.380(6) . ?
C016 H016 0.9500 . ?
C016 C019 1.408(7) . ?
C016 C01A 1.399(8) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01M 1.359(8) . ?
C019 C01T 1.497(8) . ?
C01A H01Y 0.9500 . ?
C01A C01M 1.354(8) . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01C H1 0.9500 . ?
C01C C01O 1.357(8) . ?
C01C C01Q 1.408(9) . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01G H01O 0.9500 . ?
C01G C01H 1.383(7) . ?
C01H H01P 0.9500 . ?
C01H C01K 1.400(8) . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01J H01T 0.9500 . ?
C01J C01K 1.378(7) . ?
C01K H01U 0.9500 . ?
C01L C01O 1.380(7) . ?
C01L C01P 1.293(10) . ?
C01L C01X 1.545(11) . ?
C01M H01Z 0.9500 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01N H01X 0.9800 . ?
C01O H2 0.9500 . ?
C01P H3 0.9500 . ?
C01P C01U 1.431(14) . ?
C01Q H4 0.9500 . ?
C01Q C01U 1.401(13) . ?
C01T H01 0.9800 . ?
C01T H 0.9800 . ?
C01T HA 0.9800 . ?
C01U H5 0.9500 . ?
C01X H6 0.9800 . ?
C01X HB 0.9800 . ?
C01X HC 0.9800 . ?
Li1 Li 2.664(8) . ?

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
N007 Si01 C01D 113.3(2) . . ?
N007 Si01 C01E 113.3(2) . . ?
N007 Si01 C01N 109.55(19) . . ?
N007 Si01 Li 39.94(15) . . ?
C01D Si01 Li 107.82(19) . . ?
C01E Si01 C01D 106.9(2) . . ?
C01E Si01 C01N 109.4(3) . . ?
C01E Si01 Li 143.31(18) . . ?
C01N Si01 C01D 104.0(2) . . ?
C01N Si01 Li 73.1(2) . . ?
N007 Si02 C010 109.03(17) . . ?
N007 Si02 C01B 114.77(19) . . ?
N007 Si02 C01I 113.3(2) . . ?
N007 Si02 Li1 39.49(15) . . ?
N007 Si02 Li 38.34(14) . . ?
C010 Si02 C01B 105.4(2) . . ?
C010 Si02 C01I 108.5(2) . . ?
C010 Si02 Li1 72.02(18) . . ?
C010 Si02 Li 92.31(17) . . ?
C01B Si02 Li1 139.5(2) . . ?
C01B Si02 Li 87.9(2) . . ?
C01I Si02 C01B 105.4(3) . . ?
C01I Si02 Li1 113.8(2) . . ?
C01I Si02 Li 150.7(2) . . ?
Li Si02 Li1 52.60(16) . . ?
C00D N003 C00K 112.2(3) . . ?
C00D N003 C00T 123.9(3) . . ?
C00K N003 C00T 123.8(3) . . ?
C00D N004 C00F 112.6(3) . . ?
C00D N004 C00Q 122.1(3) . . ?
C00F N004 C00Q 125.3(3) . . ?
C00G N005 C014 122.2(3) . . ?
C00H N005 C00G 113.2(3) . . ?
C00H N005 C014 124.4(3) . . ?
C00H N006 C00Q 123.2(3) . . ?
C00N N006 C00H 113.1(3) . . ?
C00N N006 C00Q 123.6(3) . . ?
Si01 N007 Li1 119.5(3) . . ?
Si01 N007 Li 106.4(2) . . ?
Si02 N007 Si01 122.31(18) . . ?
Si02 N007 Li1 108.1(2) . . ?
Si02 N007 Li 109.3(2) . . ?
Li N007 Li1 83.8(3) . . ?
C00B C008 C00E 106.3(3) . . ?
C00B C008 C00X 127.6(3) . . ?
C00B C008 Li1 75.6(2) . . ?
C00E C008 C00X 125.5(3) . . ?
C00E C008 Li1 79.1(3) . . ?
C00X C008 Li1 117.9(3) . . ?
C00O C009 H009 119.4 . . ?
C00O C009 C00Z 121.2(4) . . ?
C00Z C009 H009 119.4 . . ?
C00C C00A C00M 108.3(3) . . ?
C015 C00A C00C 119.7(4) . . ?
C015 C00A C00M 131.9(4) . . ?
C008 C00B C00I 109.2(3) . . ?
C008 C00B Li1 69.3(2) . . ?
C00I C00B Li1 82.1(3) . . ?
C00O C00B C008 132.1(3) . . ?
C00O C00B C00I 118.7(3) . . ?
C00O C00B Li1 117.6(3) . . ?
C00A C00C C011 110.1(3) . . ?
C00U C00C C00A 120.2(4) . . ?
C00U C00C C011 129.7(3) . . ?
N003 C00D Li 137.2(3) . . ?
N004 C00D N003 102.9(3) . . ?
N004 C00D Li 116.2(3) . . ?
C008 C00E Li1 66.5(2) . . ?
C00L C00E C008 131.2(4) . . ?
C00L C00E C00P 118.6(3) . . ?
C00L C00E Li1 122.8(3) . . ?
C00P C00E C008 110.1(3) . . ?
C00P C00E Li1 80.8(2) . . ?
N004 C00F H00F 127.3 . . ?
C00K C00F N004 105.4(3) . . ?
C00K C00F H00F 127.3 . . ?
N005 C00G H00G 127.1 . . ?
C00N C00G N005 105.8(3) . . ?
C00N C00G H00G 127.1 . . ?
N005 C00H N006 102.3(3) . . ?
N005 C00H Li1 105.2(3) . . ?
N005 C00H Li 138.0(3) . . ?
N006 C00H Li1 136.0(3) . . ?
N006 C00H Li 112.3(3) . . ?
Li C00H Li1 65.1(2) . . ?
C00B C00I C00P 107.6(3) . . ?
C00B C00I Li1 65.1(2) . . ?
C00P C00I Li1 75.6(2) . . ?
C00Y C00I C00B 120.5(3) . . ?
C00Y C00I C00P 131.8(3) . . ?
C00Y C00I Li1 125.9(3) . . ?
C00M C00J C011 110.2(3) . . ?
C01G C00J C00M 118.9(4) . . ?
C01G C00J C011 130.8(4) . . ?
N003 C00K H00K 126.6 . . ?
C00F C00K N003 106.9(3) . . ?
C00F C00K H00K 126.6 . . ?
C00E C00L H00L 120.6 . . ?
C00S C00L C00E 118.8(4) . . ?
C00S C00L H00L 120.6 . . ?
C00J C00M C00A 108.8(3) . . ?
C01J C00M C00A 130.3(4) . . ?
C01J C00M C00J 120.9(4) . . ?
N006 C00N H00N 127.1 . . ?
C00G C00N N006 105.7(3) . . ?
C00G C00N H00N 127.1 . . ?
C009 C00O C00B 119.4(4) . . ?
C009 C00O H00O 120.3 . . ?
C00B C00O H00O 120.3 . . ?
C00E C00P C00I 106.8(3) . . ?
C00E C00P Li1 67.2(2) . . ?
C00I C00P Li1 72.8(2) . . ?
C00R C00P C00E 121.1(3) . . ?
C00R C00P C00I 132.1(4) . . ?
C00R C00P Li1 126.1(3) . . ?
N004 C00Q N006 112.1(3) . . ?
N004 C00Q H00A 109.2 . . ?
N004 C00Q H00B 109.2 . . ?
N006 C00Q H00A 109.2 . . ?
N006 C00Q H00B 109.2 . . ?
H00A C00Q H00B 107.9 . . ?
C00P C00R H00R 120.6 . . ?
C00V C00R C00P 118.8(4) . . ?
C00V C00R H00R 120.6 . . ?
C00L C00S H00S 118.7 . . ?
C00L C00S C00V 122.6(4) . . ?
C00V C00S H00S 118.7 . . ?
N003 C00T H00C 109.0 . . ?
N003 C00T H00D 109.0 . . ?
N003 C00T C00W 112.7(3) . . ?
H00C C00T H00D 107.8 . . ?
C00W C00T H00C 109.0 . . ?
C00W C00T H00D 109.0 . . ?
C00C C00U H00U 120.3 . . ?
C00C C00U C012 119.4(4) . . ?
C012 C00U H00U 120.3 . . ?
C00R C00V H00V 120.0 . . ?
C00S C00V C00R 120.0(4) . . ?
C00S C00V H00V 120.0 . . ?
C00T C00W H00E 109.4 . . ?
C00T C00W H00H 109.4 . . ?
C00T C00W C011 111.1(3) . . ?
H00E C00W H00H 108.0 . . ?
C011 C00W H00E 109.4 . . ?
C011 C00W H00H 109.4 . . ?
C008 C00X H00I 108.4 . . ?
C008 C00X H00J 108.4 . . ?
C008 C00X C014 115.5(3) . . ?
H00I C00X H00J 107.5 . . ?
C014 C00X H00I 108.4 . . ?
C014 C00X H00J 108.4 . . ?
C00I C00Y H00Y 120.3 . . ?
C00Z C00Y C00I 119.4(4) . . ?
C00Z C00Y H00Y 120.3 . . ?
C009 C00Z H00Z 119.6 . . ?
C00Y C00Z C009 120.8(3) . . ?
C00Y C00Z H00Z 119.6 . . ?
Si02 C010 H01A 109.5 . . ?
Si02 C010 H01B 109.5 . . ?
Si02 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00C C011 C00J 102.5(3) . . ?
C00C C011 C00W 114.4(3) . . ?
C00C C011 H011 109.1 . . ?
C00J C011 C00W 112.4(3) . . ?
C00J C011 H011 109.1 . . ?
C00W C011 H011 109.1 . . ?
C00U C012 H012 120.2 . . ?
C017 C012 C00U 119.6(4) . . ?
C017 C012 H012 120.2 . . ?
C018 C013 H013 120.0 . . ?
C018 C013 C019 120.1(5) . . ?
C019 C013 H013 120.0 . . ?
N005 C014 C00X 112.2(3) . . ?
N005 C014 H01D 109.2 . . ?
N005 C014 H01E 109.2 . . ?
C00X C014 H01D 109.2 . . ?
C00X C014 H01E 109.2 . . ?
H01D C014 H01E 107.9 . . ?
C00A C015 H015 120.3 . . ?
C017 C015 C00A 119.4(4) . . ?
C017 C015 H015 120.3 . . ?
C019 C016 H016 119.9 . . ?
C01A C016 H016 119.9 . . ?
C01A C016 C019 120.2(4) . . ?
C012 C017 C015 121.7(4) . . ?
C012 C017 H017 119.2 . . ?
C015 C017 H017 119.2 . . ?
C013 C018 H018 119.3 . . ?
C01M C018 C013 121.4(5) . . ?
C01M C018 H018 119.3 . . ?
C013 C019 C016 117.8(4) . . ?
C013 C019 C01T 120.9(5) . . ?
C016 C019 C01T 121.2(5) . . ?
C016 C01A H01Y 120.1 . . ?
C01M C01A C016 119.7(5) . . ?
C01M C01A H01Y 120.1 . . ?
Si02 C01B H01F 109.5 . . ?
Si02 C01B H01G 109.5 . . ?
Si02 C01B H01H 109.5 . . ?
H01F C01B H01G 109.5 . . ?
H01F C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C01O C01C H1 120.0 . . ?
C01O C01C C01Q 119.9(7) . . ?
C01Q C01C H1 120.0 . . ?
Si01 C01D H01I 109.5 . . ?
Si01 C01D H01J 109.5 . . ?
Si01 C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
Si01 C01E H01L 109.5 . . ?
Si01 C01E H01M 109.5 . . ?
Si01 C01E H01N 109.5 . . ?
H01L C01E H01M 109.5 . . ?
H01L C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
C00J C01G H01O 119.5 . . ?
C00J C01G C01H 120.9(5) . . ?
C01H C01G H01O 119.5 . . ?
C01G C01H H01P 120.0 . . ?
C01G C01H C01K 120.0(5) . . ?
C01K C01H H01P 120.0 . . ?
Si02 C01I H01Q 109.5 . . ?
Si02 C01I H01R 109.5 . . ?
Si02 C01I H01S 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H01Q C01I H01S 109.5 . . ?
H01R C01I H01S 109.5 . . ?
C00M C01J H01T 120.2 . . ?
C01K C01J C00M 119.7(5) . . ?
C01K C01J H01T 120.2 . . ?
C01H C01K H01U 120.2 . . ?
C01J C01K C01H 119.6(4) . . ?
C01J C01K H01U 120.2 . . ?
C01O C01L C01X 120.8(6) . . ?
C01P C01L C01O 122.6(8) . . ?
C01P C01L C01X 116.5(7) . . ?
C018 C01M H01Z 119.6 . . ?
C01A C01M C018 120.8(5) . . ?
C01A C01M H01Z 119.6 . . ?
Si01 C01N H01V 109.5 . . ?
Si01 C01N H01W 109.5 . . ?
Si01 C01N H01X 109.5 . . ?
H01V C01N H01W 109.5 . . ?
H01V C01N H01X 109.5 . . ?
H01W C01N H01X 109.5 . . ?
C01C C01O C01L 121.3(5) . . ?
C01C C01O H2 119.4 . . ?
C01L C01O H2 119.4 . . ?
C01L C01P H3 121.0 . . ?
C01L C01P C01U 117.9(8) . . ?
C01U C01P H3 121.0 . . ?
C01C C01Q H4 121.8 . . ?
C01U C01Q C01C 116.4(8) . . ?
C01U C01Q H4 121.8 . . ?
C019 C01T H01 109.5 . . ?
C019 C01T H 109.5 . . ?
C019 C01T HA 109.5 . . ?
H01 C01T H 109.5 . . ?
H01 C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C01P C01U H5 119.1 . . ?
C01Q C01U C01P 121.9(7) . . ?
C01Q C01U H5 119.1 . . ?
C01L C01X H6 109.5 . . ?
C01L C01X HB 109.5 . . ?
C01L C01X HC 109.5 . . ?
H6 C01X HB 109.5 . . ?
H6 C01X HC 109.5 . . ?
HB C01X HC 109.5 . . ?
N007 Li1 Si02 32.38(14) . . ?
N007 Li1 C008 155.7(4) . . ?
N007 Li1 C00B 169.2(4) . . ?
N007 Li1 C00E 131.3(3) . . ?
N007 Li1 C00H 96.2(3) . . ?
N007 Li1 C00I 140.6(3) . . ?
N007 Li1 C00P 125.8(3) . . ?
N007 Li1 Li 47.3(2) . . ?
C008 Li1 Si02 166.1(3) . . ?
C008 Li1 C00B 35.06(14) . . ?
C008 Li1 C00E 34.39(15) . . ?
C008 Li1 C00H 85.5(2) . . ?
C008 Li1 C00I 55.86(17) . . ?
C008 Li1 C00P 55.52(18) . . ?
C008 Li1 Li 130.5(3) . . ?
C00B Li1 Si02 137.1(3) . . ?
C00B Li1 C00E 55.70(17) . . ?
C00B Li1 C00H 85.2(2) . . ?
C00B Li1 C00I 32.79(14) . . ?
C00B Li1 C00P 54.22(17) . . ?
C00B Li1 Li 132.4(3) . . ?
C00E Li1 Si02 135.1(3) . . ?
C00E Li1 C00H 118.0(3) . . ?
C00E Li1 C00I 53.43(16) . . ?
C00E Li1 C00P 31.95(14) . . ?
C00E Li1 Li 150.2(3) . . ?
C00H Li1 Si02 106.7(2) . . ?
C00I Li1 Si02 111.5(2) . . ?
C00I Li1 C00H 115.2(3) . . ?
C00I Li1 C00P 31.60(13) . . ?
C00I Li1 Li 152.3(3) . . ?
C00P Li1 Si02 110.8(2) . . ?
C00P Li1 C00H 137.9(3) . . ?
Li Li1 Si02 63.38(19) . . ?
Li Li1 C00H 48.93(19) . . ?
Li Li1 C00P 173.1(3) . . ?
Si01 Li Si02 60.16(12) . . ?
N007 Li Si01 33.67(13) . . ?
N007 Li Si02 32.32(14) . . ?
N007 Li C00D 142.2(3) . . ?
N007 Li C00H 114.7(3) . . ?
N007 Li Li1 48.8(2) . . ?
C00D Li Si01 140.0(3) . . ?
C00D Li Si02 111.8(2) . . ?
C00D Li C00H 94.2(3) . . ?
C00D Li Li1 146.2(3) . . ?
C00H Li Si01 124.0(2) . . ?
C00H Li Si02 122.0(2) . . ?
C00H Li Li1 66.0(2) . . ?
Li1 Li Si01 69.79(19) . . ?
Li1 Li Si02 64.02(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N003 C00T C00W C011 161.3(3) . . . . ?
N004 C00F C00K N003 0.1(4) . . . . ?
N005 C00G C00N N006 0.8(4) . . . . ?
C008 C00B C00I C00P -0.5(4) . . . . ?
C008 C00B C00I C00Y 176.7(3) . . . . ?
C008 C00B C00I Li1 -64.8(3) . . . . ?
C008 C00B C00O C009 -176.5(4) . . . . ?
C008 C00E C00L C00S 177.6(3) . . . . ?
C008 C00E C00P C00I -1.7(4) . . . . ?
C008 C00E C00P C00R -179.7(3) . . . . ?
C008 C00E C00P Li1 60.8(3) . . . . ?
C008 C00X C014 N005 66.7(4) . . . . ?
C00A C00C C00U C012 0.4(5) . . . . ?
C00A C00C C011 C00J -0.9(4) . . . . ?
C00A C00C C011 C00W -122.9(3) . . . . ?
C00A C00M C01J C01K -177.0(4) . . . . ?
C00A C015 C017 C012 -1.5(6) . . . . ?
C00B C008 C00E C00L -174.8(3) . . . . ?
C00B C008 C00E C00P 1.4(4) . . . . ?
C00B C008 C00E Li1 71.3(3) . . . . ?
C00B C008 C00X C014 -89.7(4) . . . . ?
C00B C00I C00P C00E 1.4(4) . . . . ?
C00B C00I C00P C00R 179.0(3) . . . . ?
C00B C00I C00P Li1 -57.5(3) . . . . ?
C00B C00I C00Y C00Z 0.7(5) . . . . ?
C00C C00A C00M C00J -1.0(4) . . . . ?
C00C C00A C00M C01J 177.3(4) . . . . ?
C00C C00A C015 C017 1.1(5) . . . . ?
C00C C00U C012 C017 -0.8(6) . . . . ?
C00D N003 C00K C00F -1.0(4) . . . . ?
C00D N003 C00T C00W 114.1(4) . . . . ?
C00D N004 C00F C00K 0.8(4) . . . . ?
C00D N004 C00Q N006 68.2(4) . . . . ?
C00E C008 C00B C00I -0.5(4) . . . . ?
C00E C008 C00B C00O 177.2(3) . . . . ?
C00E C008 C00B Li1 -73.8(3) . . . . ?
C00E C008 C00X C014 99.9(4) . . . . ?
C00E C00L C00S C00V 0.3(6) . . . . ?
C00E C00P C00R C00V 2.1(5) . . . . ?
C00F N004 C00D N003 -1.3(4) . . . . ?
C00F N004 C00D Li 160.8(3) . . . . ?
C00F N004 C00Q N006 -109.5(3) . . . . ?
C00G N005 C00H N006 1.1(4) . . . . ?
C00G N005 C00H Li1 -144.2(3) . . . . ?
C00G N005 C00H Li 146.3(4) . . . . ?
C00G N005 C014 C00X 81.1(4) . . . . ?
C00H N005 C00G C00N -1.2(4) . . . . ?
C00H N005 C014 C00X -92.5(4) . . . . ?
C00H N006 C00N C00G -0.2(4) . . . . ?
C00H N006 C00Q N004 -70.1(4) . . . . ?
C00I C00B C00O C009 1.0(5) . . . . ?
C00I C00P C00R C00V -175.3(4) . . . . ?
C00I C00Y C00Z C009 0.3(6) . . . . ?
C00J C00M C01J C01K 1.1(6) . . . . ?
C00J C01G C01H C01K 0.0(6) . . . . ?
C00K N003 C00D N004 1.4(4) . . . . ?
C00K N003 C00D Li -154.7(4) . . . . ?
C00K N003 C00T C00W -68.3(4) . . . . ?
C00L C00E C00P C00I 175.0(3) . . . . ?
C00L C00E C00P C00R -2.9(5) . . . . ?
C00L C00E C00P Li1 -122.5(3) . . . . ?
C00L C00S C00V C00R -1.2(6) . . . . ?
C00M C00A C00C C00U -179.4(3) . . . . ?
C00M C00A C00C C011 1.2(4) . . . . ?
C00M C00A C015 C017 179.6(4) . . . . ?
C00M C00J C011 C00C 0.3(4) . . . . ?
C00M C00J C011 C00W 123.6(3) . . . . ?
C00M C00J C01G C01H -0.1(6) . . . . ?
C00M C01J C01K C01H -1.2(6) . . . . ?
C00N N006 C00H N005 -0.6(4) . . . . ?
C00N N006 C00H Li1 127.2(4) . . . . ?
C00N N006 C00H Li -156.2(3) . . . . ?
C00N N006 C00Q N004 105.7(4) . . . . ?
C00O C009 C00Z C00Y -0.6(6) . . . . ?
C00O C00B C00I C00P -178.6(3) . . . . ?
C00O C00B C00I C00Y -1.4(5) . . . . ?
C00O C00B C00I Li1 117.2(3) . . . . ?
C00P C00E C00L C00S 1.7(5) . . . . ?
C00P C00I C00Y C00Z 177.2(3) . . . . ?
C00P C00R C00V C00S 0.0(6) . . . . ?
C00Q N004 C00D N003 -179.3(3) . . . . ?
C00Q N004 C00D Li -17.2(4) . . . . ?
C00Q N004 C00F C00K 178.6(3) . . . . ?
C00Q N006 C00H N005 175.7(3) . . . . ?
C00Q N006 C00H Li1 -56.6(5) . . . . ?
C00Q N006 C00H Li 20.0(4) . . . . ?
C00Q N006 C00N C00G -176.4(3) . . . . ?
C00T N003 C00D N004 179.3(3) . . . . ?
C00T N003 C00D Li 23.2(6) . . . . ?
C00T N003 C00K C00F -178.9(3) . . . . ?
C00T C00W C011 C00C 56.0(4) . . . . ?
C00T C00W C011 C00J -60.3(4) . . . . ?
C00U C00C C011 C00J 179.8(4) . . . . ?
C00U C00C C011 C00W 57.8(5) . . . . ?
C00U C012 C017 C015 1.3(6) . . . . ?
C00X C008 C00B C00I -172.3(3) . . . . ?
C00X C008 C00B C00O 5.4(6) . . . . ?
C00X C008 C00B Li1 114.4(4) . . . . ?
C00X C008 C00E C00L -2.8(6) . . . . ?
C00X C008 C00E C00P 173.4(3) . . . . ?
C00X C008 C00E Li1 -116.6(4) . . . . ?
C00Y C00I C00P C00E -175.4(3) . . . . ?
C00Y C00I C00P C00R 2.2(6) . . . . ?
C00Y C00I C00P Li1 125.7(4) . . . . ?
C00Z C009 C00O C00B 0.0(6) . . . . ?
C010 Si02 N007 Si01 166.4(2) . . . . ?
C010 Si02 N007 Li1 21.2(3) . . . . ?
C010 Si02 N007 Li -68.5(3) . . . . ?
C011 C00C C00U C012 179.7(3) . . . . ?
C011 C00J C00M C00A 0.4(4) . . . . ?
C011 C00J C00M C01J -178.1(3) . . . . ?
C011 C00J C01G C01H 177.0(4) . . . . ?
C013 C018 C01M C01A 0.5(8) . . . . ?
C014 N005 C00G C00N -175.5(3) . . . . ?
C014 N005 C00H N006 175.2(3) . . . . ?
C014 N005 C00H Li1 30.0(4) . . . . ?
C014 N005 C00H Li -39.5(6) . . . . ?
C015 C00A C00C C00U -0.6(5) . . . . ?
C015 C00A C00C C011 -180.0(3) . . . . ?
C015 C00A C00M C00J -179.6(4) . . . . ?
C015 C00A C00M C01J -1.3(7) . . . . ?
C016 C01A C01M C018 0.1(8) . . . . ?
C018 C013 C019 C016 -0.5(7) . . . . ?
C018 C013 C019 C01T -177.7(6) . . . . ?
C019 C013 C018 C01M -0.3(8) . . . . ?
C019 C016 C01A C01M -0.8(7) . . . . ?
C01A C016 C019 C013 1.0(7) . . . . ?
C01A C016 C019 C01T 178.2(6) . . . . ?
C01B Si02 N007 Si01 -75.6(3) . . . . ?
C01B Si02 N007 Li1 139.2(3) . . . . ?
C01B Si02 N007 Li 49.5(3) . . . . ?
C01C C01Q C01U C01P 1.2(9) . . . . ?
C01D Si01 N007 Si02 36.2(3) . . . . ?
C01D Si01 N007 Li1 177.6(3) . . . . ?
C01D Si01 N007 Li -90.3(3) . . . . ?
C01E Si01 N007 Si02 -85.8(3) . . . . ?
C01E Si01 N007 Li1 55.6(3) . . . . ?
C01E Si01 N007 Li 147.8(3) . . . . ?
C01G C00J C00M C00A 178.1(3) . . . . ?
C01G C00J C00M C01J -0.4(5) . . . . ?
C01G C00J C011 C00C -177.0(4) . . . . ?
C01G C00J C011 C00W -53.7(5) . . . . ?
C01G C01H C01K C01J 0.6(6) . . . . ?
C01I Si02 N007 Si01 45.5(3) . . . . ?
C01I Si02 N007 Li1 -99.7(3) . . . . ?
C01I Si02 N007 Li 170.6(3) . . . . ?
C01L C01P C01U C01Q -0.8(10) . . . . ?
C01N Si01 N007 Si02 151.8(3) . . . . ?
C01N Si01 N007 Li1 -66.8(4) . . . . ?
C01N Si01 N007 Li 25.3(3) . . . . ?
C01O C01C C01Q C01U -0.7(8) . . . . ?
C01O C01L C01P C01U -0.1(9) . . . . ?
C01P C01L C01O C01C 0.6(8) . . . . ?
C01Q C01C C01O C01L -0.1(7) . . . . ?
C01X C01L C01O C01C 178.3(5) . . . . ?
C01X C01L C01P C01U -177.9(6) . . . . ?
Li1 Si02 N007 Si01 145.1(4) . . . . ?
Li1 Si02 N007 Li -89.7(3) . . . . ?
Li1 C008 C00B C00I 73.3(3) . . . . ?
Li1 C008 C00B C00O -109.0(4) . . . . ?
Li1 C008 C00E C00L 113.9(4) . . . . ?
Li1 C008 C00E C00P -69.9(3) . . . . ?
Li1 C008 C00X C014 3.3(5) . . . . ?
Li1 C00B C00I C00P 64.2(3) . . . . ?
Li1 C00B C00I C00Y -118.5(3) . . . . ?
Li1 C00B C00O C009 97.2(4) . . . . ?
Li1 C00E C00L C00S -96.1(4) . . . . ?
Li1 C00E C00P C00I -62.5(3) . . . . ?
Li1 C00E C00P C00R 119.5(3) . . . . ?
Li1 C00I C00P C00E 58.9(3) . . . . ?
Li1 C00I C00P C00R -123.5(4) . . . . ?
Li1 C00I C00Y C00Z -79.2(5) . . . . ?
Li1 C00P C00R C00V 85.2(4) . . . . ?
Li Si01 N007 Si02 126.5(3) . . . . ?
Li Si01 N007 Li1 -92.2(3) . . . . ?
Li Si02 N007 Si01 -125.1(3) . . . . ?
Li Si02 N007 Li1 89.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.244 0.250 0.036 421.7 95.4 '2 toluene'
2 -0.607 0.750 0.536 421.7 95.4 '2 toluene'
3 0.244 0.257 0.611 10.3 0.0 ?
4 0.256 0.757 0.111 10.3 0.0 ?
5 0.744 0.243 0.611 10.3 0.0 ?
6 0.756 0.743 0.111 10.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.722
