#------------------------------------------------------------------------------
#$Date: 2022-10-07 00:57:23 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130822
loop_
_publ_author_name
'Baguli, Sudip'
'Das, Shovan'
'Chakraborty, Mahua'
'Goswami, Santu'
'Datta, Ayan'
'Mukherjee, Debabrata'
_publ_section_title
;
 [(Flu)-(CH2)2-(NHC)-CH2-(NHC)-(CH2)2-(Flu)]2-: an
 ‘all-organic’ hybrid and flexible ligand that enwraps a
 Ca2+ pseudo-tetrahedrally.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04700D
_journal_year                    2022
_chemical_formula_moiety         'C43 H49 Ca N5 Si2'
_chemical_formula_sum            'C43 H49 Ca N5 Si2'
_chemical_formula_weight         732.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-24 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.179(2)
_cell_angle_beta                 105.9930(10)
_cell_angle_gamma                97.2430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5409(2)
_cell_length_b                   15.2405(2)
_cell_length_c                   15.8200(2)
_cell_measurement_reflns_used    17818
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      68.1730
_cell_measurement_theta_min      3.1650
_cell_volume                     1995.57(7)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_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_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.041
_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_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0352
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6345
_reflns_number_total             7241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04700d2.cif
_cod_data_source_block           sud-bisfluca_sud2
_cod_original_cell_volume        1995.57(6)
_cod_database_code               7130822
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Br Ca'
_chemical_oxdiff_usercomment     100K
_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.
;
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.733
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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
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_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_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) . . . . ?
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
