#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:17:54 +0300 (Sun, 05 May 2024) $
#$Revision: 291553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132864.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_7132864
loop_
_publ_author_name
'Mondal, Sumana'
'Sarkar, Subham'
'Mandal, Chhotan'
'Mallick, Dibyendu'
'Mukherjee, Debabrata'
_publ_section_title
;
 Fluorenyl-tethered N-heterocyclic carbene (NHC): an exclusive C-donor
 ligand for heteroleptic calcium and strontium chemistry.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4553
_journal_page_last               4556
_journal_paper_doi               10.1039/d4cc00397g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C38 H47 Ca I N2 O2, C6 H6'
_chemical_formula_sum            'C44 H53 Ca I N2 O2'
_chemical_formula_weight         808.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.14530(10)
_cell_length_b                   21.64110(10)
_cell_length_c                   16.45190(10)
_cell_measurement_reflns_used    32972
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      67.9910
_cell_measurement_theta_min      3.3940
_cell_volume                     3912.34(5)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.58  77.00  60.00  190
  3  ω     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  4  ω     22.00 108.00   0.50    0.20    --   40.58  48.00 -30.00  172
  5  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00-150.00  120
  6  ω    -26.00  54.00   0.50    0.20    --   40.58 -48.00-178.00  160
  7  ω    -29.00  31.00   0.50    0.20    --   40.58 -25.00 150.00  120
  8  ω    105.00 170.00   0.50    0.50    --   96.35  96.00 -60.00  130
  9  ω     75.00 165.00   0.50    0.50    --   96.35  59.00   0.00  180
 10  ω     78.00 164.00   0.50    0.50    --   96.35  48.00 -30.00  172
 11  ω     83.00 164.00   0.50    0.50    --   96.35  33.00-120.00  162
 12  ω     81.00 167.00   0.50    0.50    --   96.35  25.00 -60.00  172
 13  ω     81.00 167.00   0.50    0.50    --   96.35  25.00  60.00  172
 14  ω     83.00 164.00   0.50    0.50    --   96.35  33.00  90.00  162
 15  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00  60.00  108
 16  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00 150.00  108
 17  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00  30.00  108
 18  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00  90.00   80
 19  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00  30.00   80
 20  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00   0.00   80
 21  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00 -60.00   80
 22  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00   0.00   54
 23  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00 -90.00   80
 24  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00-120.00  108
 25  ω     29.00  83.00   0.50    0.50    --   96.35 -68.00-180.00  108
 26  ω     28.00  68.00   0.50    0.50    --   96.35 -59.00-180.00   80
 27  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00-150.00   54
 28  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00  60.00   54
 29  ω     30.00  57.00   0.50    0.50    --   96.35 -50.00  90.00   54
 30  ω     41.00 100.00   0.50    0.20    --   40.58-138.00  90.00  118
 31  ω     44.00 127.00   0.50    0.50    --   96.35-145.00  60.00  166
 32  ω     41.00 100.00   0.50    0.20    --   40.58-138.00-180.00  118
 33  ω    -31.00  30.00   0.50    0.20    --  -40.58  25.00-180.00  122
 34  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00-150.00  118
 35  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00 -30.00  118
 36  ω    -54.00  27.00   0.50    0.20    --  -40.58  48.00 -30.00  162
 37  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00  90.00  138
 38  ω    -43.00  26.00   0.50    0.20    --  -40.58  38.00 150.00  138
 39  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  90.00  118
 40  ω    -24.00  35.00   0.50    0.20    --  -40.58  12.00  60.00  118
 41  ω    -84.00 -18.00   0.50    0.50    --  -82.50 117.00 -30.00  132
 42  ω    -54.00 -15.00   0.50    0.50    --  -82.50  48.00 -30.00   78
 43  ω    -47.00 -15.00   0.50    0.50    --  -82.50  42.00-150.00   64
 44  ω   -150.00 -64.00   0.50    0.50    --  -82.50 -48.00-178.00  172
 45  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -90.00  190
 46  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-120.00  190
 47  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-150.00  190
 48  ω   -108.00 -22.00   0.50    0.20    --  -40.58 -48.00-178.00  172
 49  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 -60.00  190
 50  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00  30.00  182
 51  ω   -108.00 -17.00   0.50    0.20    --  -40.58 -64.00  90.00  182
 52  ω   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00 150.00  190
;
_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      0.1127237000
_diffrn_orient_matrix_UB_12      -0.0103051000
_diffrn_orient_matrix_UB_13      -0.0412070000
_diffrn_orient_matrix_UB_21      0.0568151000
_diffrn_orient_matrix_UB_22      -0.0408748000
_diffrn_orient_matrix_UB_23      0.0729918000
_diffrn_orient_matrix_UB_31      -0.0609118000
_diffrn_orient_matrix_UB_32      -0.0574062000
_diffrn_orient_matrix_UB_33      -0.0446054000
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         3.405
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38405
_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 greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0234
_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)+(0.0295P)²+1.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6752
_reflns_number_total             7115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00397g2.cif
_cod_data_source_block           sm-484_12012024
_cod_depositor_comments
'Adding full bibliography for 7132864--7132867.cif.'
_cod_database_code               7132864
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H Ca N I'
_chemical_oxdiff_usercomment     '100 K'
_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   0.428
_shelx_estimated_absorpt_t_min   0.154
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O004, C019
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H01M(0.75) H01N(0.75) H01O(0.25) H01P(0.25) C01E(0.75) H01S(0.75)
 H01T(0.75) C1(0.25) H1A(0.25) H1B(0.25)
4.a Ternary CH refined with riding coordinates:
 C00B(H00E), C00P(H00P)
4.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00K(H00H,H00I), C00R(H00J,H00K), C011(H01A,
 H01B), C013(H01F,H01G), C014(H01H,H01I), C019(H01M,H01N), C019(H01O,H01P),
 C01C(H01Q,H01R), C01E(H01S,H01T), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00D(H00F), C00G(H00G), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C010(H010), C015(HB), C017(HC), C018(HD), C01A(HE), C01B(HF), C01D(HG)
4.d Idealised Me refined as rotating group:
 C00W(H00R,H00S,H00W), C00Z(H00Z,H,HA), C012(H01C,H01D,H01E), C016(H01J,H01K,
 H01L)
;
_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I001 I 0.57013(2) 0.32899(2) 0.50150(2) 0.01754(5) Uani 1 1 d . . . . .
Ca02 Ca 0.51694(3) 0.33388(2) 0.67805(2) 0.01291(8) Uani 1 1 d . . . . .
O003 O 0.66825(12) 0.30801(6) 0.79210(8) 0.0205(3) Uani 1 1 d . . . . .
O004 O 0.52838(12) 0.22101(6) 0.67473(8) 0.0205(3) Uani 1 1 d . . . . .
N005 N 0.54430(13) 0.49181(7) 0.63260(9) 0.0130(3) Uani 1 1 d . . . . .
N006 N 0.71651(13) 0.47410(7) 0.70617(9) 0.0135(3) Uani 1 1 d . . . . .
C007 C 0.26973(15) 0.35763(8) 0.61771(11) 0.0147(4) Uani 1 1 d . . . . .
C008 C 0.31525(15) 0.40943(9) 0.66664(11) 0.0144(4) Uani 1 1 d . . . . .
C009 C 0.32171(15) 0.47420(8) 0.63511(12) 0.0161(4) Uani 1 1 d . . . . .
H00A H 0.334506 0.502718 0.682830 0.019 Uiso 1 1 calc R U . . .
H00B H 0.242260 0.484623 0.601271 0.019 Uiso 1 1 calc R U . . .
C00A C 0.42191(15) 0.48572(9) 0.58340(11) 0.0155(4) Uani 1 1 d . . . . .
H00C H 0.422293 0.451090 0.544121 0.019 Uiso 1 1 calc R U . . .
H00D H 0.402440 0.523947 0.550817 0.019 Uiso 1 1 calc R U . . .
C00B C 0.87717(16) 0.40050(9) 0.62432(12) 0.0202(4) Uani 1 1 d . . . . .
H00E H 0.787481 0.404933 0.605691 0.024 Uiso 1 1 calc R U . . .
C00C C 0.82232(15) 0.44710(8) 0.75642(11) 0.0149(4) Uani 1 1 d . . . . .
C00D C 0.61164(16) 0.54553(8) 0.63173(11) 0.0154(4) Uani 1 1 d . . . . .
H00F H 0.585825 0.582912 0.603930 0.019 Uiso 1 1 calc R U . . .
C00E C 0.90333(16) 0.41353(9) 0.71654(12) 0.0181(4) Uani 1 1 d . . . . .
C00F C 0.26676(15) 0.30419(9) 0.67009(12) 0.0159(4) Uani 1 1 d . . . . .
C00G C 0.22803(16) 0.35127(9) 0.53158(12) 0.0176(4) Uani 1 1 d . . . . .
H00G H 0.229714 0.385629 0.495846 0.021 Uiso 1 1 calc R U . . .
C00H C 0.33657(15) 0.38929(9) 0.75021(11) 0.0163(4) Uani 1 1 d . . . . .
C00I C 0.60723(15) 0.44591(8) 0.67806(11) 0.0133(4) Uani 1 1 d . . . . .
C00J C 0.84472(16) 0.46083(9) 0.84071(12) 0.0170(4) Uani 1 1 d . . . . .
C00K C 0.77822(16) 0.27158(9) 0.79154(12) 0.0207(4) Uani 1 1 d . . . . .
H00H H 0.843338 0.297324 0.774782 0.025 Uiso 1 1 calc R U . . .
H00I H 0.761622 0.236320 0.752962 0.025 Uiso 1 1 calc R U . . .
C00L C 0.95375(17) 0.43884(9) 0.88604(13) 0.0222(4) Uani 1 1 d . . . . .
H00L H 0.971641 0.446744 0.943599 0.027 Uiso 1 1 calc R U . . .
C00M C 0.37648(16) 0.42081(10) 0.82577(12) 0.0212(4) Uani 1 1 d . . . . .
H00M H 0.398909 0.463159 0.825615 0.025 Uiso 1 1 calc R U . . .
C00N C 0.22269(16) 0.24729(9) 0.63540(13) 0.0207(4) Uani 1 1 d . . . . .
H00N H 0.220776 0.212055 0.669594 0.025 Uiso 1 1 calc R U . . .
C00O C 0.72044(16) 0.53437(9) 0.67787(11) 0.0165(4) Uani 1 1 d . . . . .
H00O H 0.787066 0.562208 0.689004 0.020 Uiso 1 1 calc R U . . .
C00P C 0.75868(17) 0.50095(9) 0.88105(12) 0.0194(4) Uani 1 1 d . . . . .
H00P H 0.676881 0.500010 0.845179 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.31645(16) 0.29375(10) 0.82994(12) 0.0224(4) Uani 1 1 d . . . . .
H00Q H 0.297569 0.251023 0.831947 0.027 Uiso 1 1 calc R U . . .
C00R C 0.77452(17) 0.30190(9) 0.92944(12) 0.0206(4) Uani 1 1 d . . . . .
H00J H 0.761310 0.287707 0.984464 0.025 Uiso 1 1 calc R U . . .
H00K H 0.834868 0.335865 0.936260 0.025 Uiso 1 1 calc R U . . .
C00S C 0.30830(16) 0.32412(9) 0.75346(13) 0.0177(4) Uani 1 1 d . . . . .
C00T C 0.18527(17) 0.29501(10) 0.50046(12) 0.0220(4) Uani 1 1 d . . . . .
H00T H 0.156906 0.291035 0.442955 0.026 Uiso 1 1 calc R U . . .
C00U C 1.03611(17) 0.40584(9) 0.84889(13) 0.0247(4) Uani 1 1 d . . . . .
H00U H 1.109934 0.391762 0.880921 0.030 Uiso 1 1 calc R U . . .
C00V C 1.01142(16) 0.39320(9) 0.76508(13) 0.0226(4) Uani 1 1 d . . . . .
H00V H 1.068627 0.370438 0.740277 0.027 Uiso 1 1 calc R U . . .
C00W C 0.7435(2) 0.47882(10) 0.96712(13) 0.0272(5) Uani 1 1 d . . . . .
H00R H 0.720076 0.435128 0.964649 0.041 Uiso 1 1 calc R U . . .
H00S H 0.680161 0.503295 0.986793 0.041 Uiso 1 1 calc R U . . .
H00W H 0.820635 0.483863 1.005036 0.041 Uiso 1 1 calc R U . . .
C00X C 0.38231(17) 0.38948(11) 0.89904(12) 0.0258(5) Uani 1 1 d . . . . .
H00X H 0.407548 0.410966 0.949349 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.35187(19) 0.32633(10) 0.90157(13) 0.0268(5) Uani 1 1 d . . . . .
H00Y H 0.355904 0.306161 0.953245 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.9129(2) 0.33507(9) 0.60225(14) 0.0262(5) Uani 1 1 d . . . . .
H00Z H 1.001194 0.329955 0.617595 0.039 Uiso 1 1 calc R U . . .
H H 0.889147 0.328492 0.542800 0.039 Uiso 1 1 calc R U . . .
HA H 0.871395 0.304891 0.632211 0.039 Uiso 1 1 calc R U . . .
C010 C 0.18252(17) 0.24303(9) 0.55191(13) 0.0237(4) Uani 1 1 d . . . . .
H010 H 0.152611 0.204717 0.528629 0.028 Uiso 1 1 calc R U . . .
C011 C 0.81502(17) 0.24890(10) 0.87941(12) 0.0214(4) Uani 1 1 d . . . . .
H01A H 0.904005 0.242276 0.893001 0.026 Uiso 1 1 calc R U . . .
H01B H 0.772550 0.210024 0.888784 0.026 Uiso 1 1 calc R U . . .
C012 C 0.80279(19) 0.56832(10) 0.88737(13) 0.0259(5) Uani 1 1 d . . . . .
H01C H 0.884538 0.570158 0.920317 0.039 Uiso 1 1 calc R U . . .
H01D H 0.746885 0.593298 0.913811 0.039 Uiso 1 1 calc R U . . .
H01E H 0.805100 0.584467 0.831997 0.039 Uiso 1 1 calc R U . . .
C013 C 0.65601(19) 0.32189(10) 0.87670(13) 0.0244(5) Uani 1 1 d . . . . .
H01F H 0.586601 0.298932 0.892500 0.029 Uiso 1 1 calc R U . . .
H01G H 0.642359 0.366668 0.883432 0.029 Uiso 1 1 calc R U . . .
C014 C 0.50670(19) 0.18329(10) 0.74372(14) 0.0250(5) Uani 1 1 d . . . . .
H01H H 0.418425 0.176851 0.742265 0.030 Uiso 1 1 calc R U . . .
H01I H 0.541487 0.203000 0.796745 0.030 Uiso 1 1 calc R U . . .
C015 C 0.87625(19) 0.06656(10) 0.69372(15) 0.0310(5) Uani 1 1 d . . . . .
HB H 0.832963 0.031149 0.670678 0.037 Uiso 1 1 calc R U . . .
C016 C 0.9410(2) 0.44760(10) 0.57602(13) 0.0301(5) Uani 1 1 d . . . . .
H01J H 0.913443 0.489382 0.586700 0.045 Uiso 1 1 calc R U . . .
H01K H 0.920865 0.438677 0.516908 0.045 Uiso 1 1 calc R U . . .
H01L H 1.029231 0.444772 0.593667 0.045 Uiso 1 1 calc R U . . .
C017 C 0.89450(19) 0.11572(11) 0.64407(14) 0.0299(5) Uani 1 1 d . . . . .
HC H 0.862669 0.114453 0.586809 0.036 Uiso 1 1 calc R U . . .
C018 C 0.9587(2) 0.16670(10) 0.67711(15) 0.0295(5) Uani 1 1 d . . . . .
HD H 0.971734 0.200291 0.642448 0.035 Uiso 1 1 calc R U . . .
C019 C 0.5537(2) 0.11585(10) 0.64029(14) 0.0299(5) Uani 1 1 d . . . . .
H01M H 0.470906 0.101088 0.617377 0.036 Uiso 0.75 1 calc R U P A 1
H01N H 0.614347 0.087005 0.623860 0.036 Uiso 0.75 1 calc R U P A 1
H01O H 0.631422 0.105082 0.622100 0.036 Uiso 0.25 1 calc R U P B 2
H01P H 0.492076 0.084027 0.620171 0.036 Uiso 0.25 1 calc R U P B 2
C01A C 1.0041(2) 0.16922(10) 0.76034(16) 0.0311(5) Uani 1 1 d . . . . .
HE H 1.048808 0.204351 0.782957 0.037 Uiso 1 1 calc R U . . .
C01B C 0.92109(19) 0.06893(11) 0.77705(16) 0.0357(6) Uani 1 1 d . . . . .
HF H 0.908441 0.035076 0.811399 0.043 Uiso 1 1 calc R U . . .
C01C C 0.5701(2) 0.12245(10) 0.73296(15) 0.0318(5) Uani 1 1 d . . . . .
H01Q H 0.657348 0.124263 0.757641 0.038 Uiso 1 1 calc R U . . .
H01R H 0.531140 0.087846 0.758076 0.038 Uiso 1 1 calc R U . . .
C01D C 0.9843(2) 0.12031(12) 0.81084(15) 0.0357(6) Uani 1 1 d . . . . .
HG H 1.014061 0.122082 0.868380 0.043 Uiso 1 1 calc R U . . .
C01E C 0.5742(3) 0.18173(16) 0.6120(2) 0.0224(7) Uani 0.75 1 d . . P C 1
H01S H 0.661559 0.189559 0.611563 0.027 Uiso 0.75 1 calc R U P C 1
H01T H 0.527758 0.189484 0.556229 0.027 Uiso 0.75 1 calc R U P C 1
C1 C 0.5110(11) 0.1795(5) 0.6109(7) 0.026(2) Uani 0.25 1 d . . P C 2
H1A H 0.556465 0.193226 0.567319 0.032 Uiso 0.25 1 calc R U P C 2
H1B H 0.423476 0.177885 0.586762 0.032 Uiso 0.25 1 calc R U P C 2
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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 '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
-2 -12 -3 0.1623
0 8 -9 0.0592
-3 -12 -4 0.1652
3 11 4 0.1964
0 -8 8 0.0828
1 -4 10 0.0760
2 8 -9 0.0583
2 5 -10 0.0830
-2 -7 9 0.0629
-2 -4 10 0.0639
5 7 -7 0.0536
3 -1 -10 0.1236
5 -2 7 0.0934
4 -9 5 0.1035
-7 -2 5 0.0681
-5 5 8 0.1237
-4 6 -6 0.0797
-3 10 -4 0.1014
7 2 -1 0.0714
5 -9 -5 0.1309
-7 -2 2 0.0966
-6 6 6 0.1078
6 -2 5 0.0894
5 6 -7 0.0493
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
O003 Ca02 I001 121.18(3) . . ?
O003 Ca02 O004 75.47(5) . . ?
O003 Ca02 C007 147.89(5) . . ?
O003 Ca02 C008 131.09(5) . . ?
O003 Ca02 C00F 123.06(5) . . ?
O003 Ca02 C00H 103.54(5) . . ?
O003 Ca02 C00I 89.78(5) . . ?
O003 Ca02 C00S 99.44(5) . . ?
O004 Ca02 I001 85.71(3) . . ?
O004 Ca02 C007 103.06(5) . . ?
O004 Ca02 C008 129.39(5) . . ?
O004 Ca02 C00F 80.08(5) . . ?
O004 Ca02 C00H 119.05(5) . . ?
O004 Ca02 C00I 154.23(5) . . ?
O004 Ca02 C00S 89.14(5) . . ?
C007 Ca02 I001 90.29(4) . . ?
C007 Ca02 C00F 29.60(5) . . ?
C007 Ca02 C00S 48.59(5) . . ?
C008 Ca02 I001 103.91(4) . . ?
C008 Ca02 C007 29.56(5) . . ?
C008 Ca02 C00F 49.42(5) . . ?
C008 Ca02 C00H 29.83(5) . . ?
C008 Ca02 C00S 49.65(5) . . ?
C00F Ca02 I001 107.00(4) . . ?
C00H Ca02 I001 133.66(4) . . ?
C00H Ca02 C007 48.33(5) . . ?
C00H Ca02 C00F 48.83(5) . . ?
C00H Ca02 C00S 30.00(5) . . ?
C00I Ca02 I001 84.09(4) . . ?
C00I Ca02 C007 100.60(5) . . ?
C00I Ca02 C008 76.16(5) . . ?
C00I Ca02 C00F 125.57(5) . . ?
C00I Ca02 C00H 84.60(5) . . ?
C00I Ca02 C00S 114.42(5) . . ?
C00S Ca02 I001 135.99(4) . . ?
C00S Ca02 C00F 29.42(6) . . ?
C00K O003 Ca02 127.59(11) . . ?
C013 O003 Ca02 122.77(11) . . ?
C013 O003 C00K 109.35(14) . . ?
C014 O004 Ca02 121.87(12) . . ?
C014 O004 C01E 109.97(18) . . ?
C01E O004 Ca02 127.57(15) . . ?
C1 O004 Ca02 132.1(5) . . ?
C1 O004 C014 102.1(5) . . ?
C00D N005 C00A 121.58(15) . . ?
C00I N005 C00A 125.50(15) . . ?
C00I N005 C00D 112.75(15) . . ?
C00I N006 C00C 127.35(15) . . ?
C00I N006 C00O 112.39(14) . . ?
C00O N006 C00C 120.21(14) . . ?
C008 C007 Ca02 73.08(10) . . ?
C008 C007 C00F 109.54(16) . . ?
C00F C007 Ca02 76.25(10) . . ?
C00G C007 Ca02 118.12(11) . . ?
C00G C007 C008 131.75(18) . . ?
C00G C007 C00F 118.71(17) . . ?
C007 C008 Ca02 77.36(10) . . ?
C007 C008 C009 125.00(16) . . ?
C007 C008 C00H 106.92(16) . . ?
C009 C008 Ca02 119.42(11) . . ?
C00H C008 Ca02 75.54(10) . . ?
C00H C008 C009 127.58(17) . . ?
C008 C009 H00A 108.5 . . ?
C008 C009 H00B 108.5 . . ?
C008 C009 C00A 115.16(15) . . ?
H00A C009 H00B 107.5 . . ?
C00A C009 H00A 108.5 . . ?
C00A C009 H00B 108.5 . . ?
N005 C00A C009 113.81(15) . . ?
N005 C00A H00C 108.8 . . ?
N005 C00A H00D 108.8 . . ?
C009 C00A H00C 108.8 . . ?
C009 C00A H00D 108.8 . . ?
H00C C00A H00D 107.7 . . ?
C00E C00B H00E 107.6 . . ?
C00E C00B C00Z 113.18(17) . . ?
C00E C00B C016 111.35(16) . . ?
C00Z C00B H00E 107.6 . . ?
C00Z C00B C016 109.22(16) . . ?
C016 C00B H00E 107.6 . . ?
C00E C00C N006 117.95(16) . . ?
C00J C00C N006 118.32(16) . . ?
C00J C00C C00E 123.42(17) . . ?
N005 C00D H00F 126.8 . . ?
C00O C00D N005 106.46(16) . . ?
C00O C00D H00F 126.8 . . ?
C00C C00E C00B 122.03(16) . . ?
C00V C00E C00B 120.88(17) . . ?
C00V C00E C00C 117.08(18) . . ?
C007 C00F Ca02 74.14(9) . . ?
C00N C00F Ca02 119.24(12) . . ?
C00N C00F C007 119.88(17) . . ?
C00N C00F C00S 133.03(18) . . ?
C00S C00F Ca02 74.42(10) . . ?
C00S C00F C007 107.03(16) . . ?
C007 C00G H00G 120.3 . . ?
C00T C00G C007 119.47(19) . . ?
C00T C00G H00G 120.3 . . ?
C008 C00H Ca02 74.63(10) . . ?
C008 C00H C00S 109.37(17) . . ?
C00M C00H Ca02 116.00(11) . . ?
C00M C00H C008 132.40(18) . . ?
C00M C00H C00S 118.23(17) . . ?
C00S C00H Ca02 76.84(10) . . ?
N005 C00I Ca02 120.68(12) . . ?
N005 C00I N006 101.96(15) . . ?
N006 C00I Ca02 136.85(12) . . ?
C00C C00J C00P 122.07(16) . . ?
C00L C00J C00C 116.84(17) . . ?
C00L C00J C00P 121.00(17) . . ?
O003 C00K H00H 110.7 . . ?
O003 C00K H00I 110.7 . . ?
O003 C00K C011 105.22(14) . . ?
H00H C00K H00I 108.8 . . ?
C011 C00K H00H 110.7 . . ?
C011 C00K H00I 110.7 . . ?
C00J C00L H00L 119.3 . . ?
C00U C00L C00J 121.44(19) . . ?
C00U C00L H00L 119.3 . . ?
C00H C00M H00M 120.3 . . ?
C00X C00M C00H 119.4(2) . . ?
C00X C00M H00M 120.3 . . ?
C00F C00N H00N 120.1 . . ?
C010 C00N C00F 119.75(19) . . ?
C010 C00N H00N 120.1 . . ?
N006 C00O H00O 126.8 . . ?
C00D C00O N006 106.44(16) . . ?
C00D C00O H00O 126.8 . . ?
C00J C00P H00P 108.0 . . ?
C00J C00P C00W 113.51(16) . . ?
C00J C00P C012 110.62(16) . . ?
C00W C00P H00P 108.0 . . ?
C00W C00P C012 108.54(16) . . ?
C012 C00P H00P 108.0 . . ?
C00S C00Q H00Q 120.2 . . ?
C00Y C00Q H00Q 120.2 . . ?
C00Y C00Q C00S 119.5(2) . . ?
H00J C00R H00K 109.2 . . ?
C011 C00R H00J 111.3 . . ?
C011 C00R H00K 111.3 . . ?
C013 C00R H00J 111.3 . . ?
C013 C00R H00K 111.3 . . ?
C013 C00R C011 102.35(16) . . ?
C00F C00S Ca02 76.16(10) . . ?
C00F C00S C00H 107.10(16) . . ?
C00H C00S Ca02 73.16(10) . . ?
C00Q C00S Ca02 119.53(12) . . ?
C00Q C00S C00F 132.39(18) . . ?
C00Q C00S C00H 120.36(19) . . ?
C00G C00T H00T 119.2 . . ?
C00G C00T C010 121.57(19) . . ?
C010 C00T H00T 119.2 . . ?
C00L C00U H00U 119.8 . . ?
C00L C00U C00V 120.32(18) . . ?
C00V C00U H00U 119.8 . . ?
C00E C00V H00V 119.5 . . ?
C00U C00V C00E 120.90(18) . . ?
C00U C00V H00V 119.5 . . ?
C00P C00W H00R 109.5 . . ?
C00P C00W H00S 109.5 . . ?
C00P C00W H00W 109.5 . . ?
H00R C00W H00S 109.5 . . ?
H00R C00W H00W 109.5 . . ?
H00S C00W H00W 109.5 . . ?
C00M C00X H00X 119.1 . . ?
C00M C00X C00Y 121.8(2) . . ?
C00Y C00X H00X 119.1 . . ?
C00Q C00Y C00X 120.55(19) . . ?
C00Q C00Y H00Y 119.7 . . ?
C00X C00Y H00Y 119.7 . . ?
C00B C00Z H00Z 109.5 . . ?
C00B C00Z H 109.5 . . ?
C00B C00Z HA 109.5 . . ?
H00Z C00Z H 109.5 . . ?
H00Z C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00N C010 C00T 120.64(19) . . ?
C00N C010 H010 119.7 . . ?
C00T C010 H010 119.7 . . ?
C00K C011 C00R 102.35(15) . . ?
C00K C011 H01A 111.3 . . ?
C00K C011 H01B 111.3 . . ?
C00R C011 H01A 111.3 . . ?
C00R C011 H01B 111.3 . . ?
H01A C011 H01B 109.2 . . ?
C00P C012 H01C 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
O003 C013 C00R 106.07(15) . . ?
O003 C013 H01F 110.5 . . ?
O003 C013 H01G 110.5 . . ?
C00R C013 H01F 110.5 . . ?
C00R C013 H01G 110.5 . . ?
H01F C013 H01G 108.7 . . ?
O004 C014 H01H 110.8 . . ?
O004 C014 H01I 110.8 . . ?
O004 C014 C01C 104.77(16) . . ?
H01H C014 H01I 108.9 . . ?
C01C C014 H01H 110.8 . . ?
C01C C014 H01I 110.8 . . ?
C017 C015 HB 120.1 . . ?
C017 C015 C01B 119.7(2) . . ?
C01B C015 HB 120.1 . . ?
C00B C016 H01J 109.5 . . ?
C00B C016 H01K 109.5 . . ?
C00B C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C015 C017 HC 119.9 . . ?
C018 C017 C015 120.2(2) . . ?
C018 C017 HC 119.9 . . ?
C017 C018 HD 119.9 . . ?
C017 C018 C01A 120.3(2) . . ?
C01A C018 HD 119.9 . . ?
H01M C019 H01N 109.1 . . ?
H01O C019 H01P 109.2 . . ?
C01C C019 H01M 111.2 . . ?
C01C C019 H01N 111.2 . . ?
C01C C019 H01O 111.3 . . ?
C01C C019 H01P 111.3 . . ?
C01C C019 C01E 102.7(2) . . ?
C01E C019 H01M 111.2 . . ?
C01E C019 H01N 111.2 . . ?
C1 C019 H01O 111.3 . . ?
C1 C019 H01P 111.3 . . ?
C1 C019 C01C 102.4(5) . . ?
C018 C01A HE 120.1 . . ?
C018 C01A C01D 119.7(2) . . ?
C01D C01A HE 120.1 . . ?
C015 C01B HF 119.8 . . ?
C015 C01B C01D 120.3(2) . . ?
C01D C01B HF 119.8 . . ?
C014 C01C H01Q 111.2 . . ?
C014 C01C H01R 111.2 . . ?
C019 C01C C014 102.68(17) . . ?
C019 C01C H01Q 111.2 . . ?
C019 C01C H01R 111.2 . . ?
H01Q C01C H01R 109.1 . . ?
C01A C01D HG 120.2 . . ?
C01B C01D C01A 119.7(2) . . ?
C01B C01D HG 120.2 . . ?
O004 C01E C019 103.6(2) . . ?
O004 C01E H01S 111.0 . . ?
O004 C01E H01T 111.0 . . ?
C019 C01E H01S 111.0 . . ?
C019 C01E H01T 111.0 . . ?
H01S C01E H01T 109.0 . . ?
O004 C1 C019 110.8(8) . . ?
O004 C1 H1A 109.5 . . ?
O004 C1 H1B 109.5 . . ?
C019 C1 H1A 109.5 . . ?
C019 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
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
I001 Ca02 3.0618(4) . ?
Ca02 O003 2.3707(13) . ?
Ca02 O004 2.4471(13) . ?
Ca02 C007 2.8154(17) . ?
Ca02 C008 2.7605(17) . ?
Ca02 C00F 2.8430(17) . ?
Ca02 C00H 2.7723(17) . ?
Ca02 C00I 2.6250(18) . ?
Ca02 C00S 2.8205(19) . ?
O003 C00K 1.459(2) . ?
O003 C013 1.452(2) . ?
O004 C014 1.451(2) . ?
O004 C01E 1.491(4) . ?
O004 C1 1.372(11) . ?
N005 C00A 1.471(2) . ?
N005 C00D 1.385(2) . ?
N005 C00I 1.365(2) . ?
N006 C00C 1.446(2) . ?
N006 C00I 1.372(2) . ?
N006 C00O 1.388(2) . ?
C007 C008 1.423(3) . ?
C007 C00F 1.446(3) . ?
C007 C00G 1.422(3) . ?
C008 C009 1.501(3) . ?
C008 C00H 1.424(3) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00A 1.533(2) . ?
C00A H00C 0.9900 . ?
C00A H00D 0.9900 . ?
C00B H00E 1.0000 . ?
C00B C00E 1.523(3) . ?
C00B C00Z 1.531(3) . ?
C00B C016 1.538(3) . ?
C00C C00E 1.404(3) . ?
C00C C00J 1.399(3) . ?
C00D H00F 0.9500 . ?
C00D C00O 1.341(3) . ?
C00E C00V 1.400(3) . ?
C00F C00N 1.410(3) . ?
C00F C00S 1.438(3) . ?
C00G H00G 0.9500 . ?
C00G C00T 1.375(3) . ?
C00H C00M 1.423(3) . ?
C00H C00S 1.448(3) . ?
C00J C00L 1.399(3) . ?
C00J C00P 1.525(3) . ?
C00K H00H 0.9900 . ?
C00K H00I 0.9900 . ?
C00K C011 1.517(3) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.383(3) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.375(3) . ?
C00N H00N 0.9500 . ?
C00N C010 1.375(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 1.0000 . ?
C00P C00W 1.531(3) . ?
C00P C012 1.537(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.409(3) . ?
C00Q C00Y 1.373(3) . ?
C00R H00J 0.9900 . ?
C00R H00K 0.9900 . ?
C00R C011 1.523(3) . ?
C00R C013 1.517(3) . ?
C00T H00T 0.9500 . ?
C00T C010 1.411(3) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.387(3) . ?
C00V H00V 0.9500 . ?
C00W H00R 0.9800 . ?
C00W H00S 0.9800 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.411(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9800 . ?
C00Z H 0.9800 . ?
C00Z HA 0.9800 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 H01I 0.9900 . ?
C014 C01C 1.519(3) . ?
C015 HB 0.9500 . ?
C015 C017 1.377(3) . ?
C015 C01B 1.379(3) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 HC 0.9500 . ?
C017 C018 1.376(3) . ?
C018 HD 0.9500 . ?
C018 C01A 1.379(3) . ?
C019 H01M 0.9900 . ?
C019 H01N 0.9900 . ?
C019 H01O 0.9900 . ?
C019 H01P 0.9900 . ?
C019 C01C 1.512(3) . ?
C019 C01E 1.528(4) . ?
C019 C1 1.510(11) . ?
C01A HE 0.9500 . ?
C01A C01D 1.386(3) . ?
C01B HF 0.9500 . ?
C01B C01D 1.383(4) . ?
C01C H01Q 0.9900 . ?
C01C H01R 0.9900 . ?
C01D HG 0.9500 . ?
C01E H01S 0.9900 . ?
C01E H01T 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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
Ca02 O003 C00K C011 -159.00(12) . . . . ?
Ca02 O003 C013 C00R -176.33(12) . . . . ?
Ca02 O004 C014 C01C -157.83(13) . . . . ?
Ca02 O004 C01E C019 -177.60(13) . . . . ?
Ca02 O004 C1 C019 168.4(3) . . . . ?
Ca02 C007 C008 C009 117.23(16) . . . . ?
Ca02 C007 C008 C00H -70.39(11) . . . . ?
Ca02 C007 C00F C00N -114.99(16) . . . . ?
Ca02 C007 C00F C00S 67.73(12) . . . . ?
Ca02 C007 C00G C00T 89.68(18) . . . . ?
Ca02 C008 C009 C00A 21.2(2) . . . . ?
Ca02 C008 C00H C00M 111.39(19) . . . . ?
Ca02 C008 C00H C00S -69.71(12) . . . . ?
Ca02 C00F C00N C010 -87.88(19) . . . . ?
Ca02 C00F C00S C00H 67.17(12) . . . . ?
Ca02 C00F C00S C00Q -117.5(2) . . . . ?
Ca02 C00H C00M C00X -91.11(18) . . . . ?
Ca02 C00H C00S C00F -69.23(12) . . . . ?
Ca02 C00H C00S C00Q 114.81(16) . . . . ?
O003 C00K C011 C00R -32.87(19) . . . . ?
O004 C014 C01C C019 -33.8(2) . . . . ?
N005 C00D C00O N006 -0.3(2) . . . . ?
N006 C00C C00E C00B -5.3(3) . . . . ?
N006 C00C C00E C00V 173.57(16) . . . . ?
N006 C00C C00J C00L -174.06(16) . . . . ?
N006 C00C C00J C00P 2.5(3) . . . . ?
C007 C008 C009 C00A -73.9(2) . . . . ?
C007 C008 C00H Ca02 71.66(12) . . . . ?
C007 C008 C00H C00M -176.95(18) . . . . ?
C007 C008 C00H C00S 1.96(19) . . . . ?
C007 C00F C00N C010 -0.2(3) . . . . ?
C007 C00F C00S Ca02 -67.54(11) . . . . ?
C007 C00F C00S C00H -0.37(19) . . . . ?
C007 C00F C00S C00Q 174.92(19) . . . . ?
C007 C00G C00T C010 -0.5(3) . . . . ?
C008 C007 C00F Ca02 -66.13(12) . . . . ?
C008 C007 C00F C00N 178.88(16) . . . . ?
C008 C007 C00F C00S 1.60(19) . . . . ?
C008 C007 C00G C00T -178.33(18) . . . . ?
C008 C009 C00A N005 -77.1(2) . . . . ?
C008 C00H C00M C00X 176.26(18) . . . . ?
C008 C00H C00S Ca02 68.24(12) . . . . ?
C008 C00H C00S C00F -0.99(19) . . . . ?
C008 C00H C00S C00Q -176.95(16) . . . . ?
C009 C008 C00H Ca02 -116.21(17) . . . . ?
C009 C008 C00H C00M -4.8(3) . . . . ?
C009 C008 C00H C00S 174.08(16) . . . . ?
C00A N005 C00D C00O -175.79(16) . . . . ?
C00A N005 C00I Ca02 2.9(2) . . . . ?
C00A N005 C00I N006 176.03(15) . . . . ?
C00B C00E C00V C00U 179.05(18) . . . . ?
C00C N006 C00I Ca02 -6.8(3) . . . . ?
C00C N006 C00I N005 -178.16(16) . . . . ?
C00C N006 C00O C00D 178.28(15) . . . . ?
C00C C00E C00V C00U 0.2(3) . . . . ?
C00C C00J C00L C00U 0.9(3) . . . . ?
C00C C00J C00P C00W 141.67(18) . . . . ?
C00C C00J C00P C012 -96.0(2) . . . . ?
C00D N005 C00A C009 -118.92(17) . . . . ?
C00D N005 C00I Ca02 -172.45(11) . . . . ?
C00D N005 C00I N006 0.68(19) . . . . ?
C00E C00C C00J C00L -0.6(3) . . . . ?
C00E C00C C00J C00P 175.95(17) . . . . ?
C00F C007 C008 Ca02 68.19(12) . . . . ?
C00F C007 C008 C009 -174.58(15) . . . . ?
C00F C007 C008 C00H -2.19(19) . . . . ?
C00F C007 C00G C00T 0.5(2) . . . . ?
C00F C00N C010 C00T 0.2(3) . . . . ?
C00G C007 C008 Ca02 -112.88(19) . . . . ?
C00G C007 C008 C009 4.3(3) . . . . ?
C00G C007 C008 C00H 176.73(17) . . . . ?
C00G C007 C00F Ca02 114.78(15) . . . . ?
C00G C007 C00F C00N -0.2(2) . . . . ?
C00G C007 C00F C00S -177.49(15) . . . . ?
C00G C00T C010 C00N 0.1(3) . . . . ?
C00H C008 C009 C00A 115.32(19) . . . . ?
C00H C00M C00X C00Y 1.2(3) . . . . ?
C00I N005 C00A C009 66.1(2) . . . . ?
C00I N005 C00D C00O -0.2(2) . . . . ?
C00I N006 C00C C00E 84.5(2) . . . . ?
C00I N006 C00C C00J -101.7(2) . . . . ?
C00I N006 C00O C00D 0.8(2) . . . . ?
C00J C00C C00E C00B -178.77(17) . . . . ?
C00J C00C C00E C00V 0.1(3) . . . . ?
C00J C00L C00U C00V -0.6(3) . . . . ?
C00K O003 C013 C00R 9.4(2) . . . . ?
C00L C00J C00P C00W -41.9(2) . . . . ?
C00L C00J C00P C012 80.4(2) . . . . ?
C00L C00U C00V C00E 0.1(3) . . . . ?
C00M C00H C00S Ca02 -112.67(15) . . . . ?
C00M C00H C00S C00F 178.10(15) . . . . ?
C00M C00H C00S C00Q 2.1(2) . . . . ?
C00M C00X C00Y C00Q 0.8(3) . . . . ?
C00N C00F C00S Ca02 115.7(2) . . . . ?
C00N C00F C00S C00H -177.15(19) . . . . ?
C00N C00F C00S C00Q -1.9(3) . . . . ?
C00O N006 C00C C00E -92.6(2) . . . . ?
C00O N006 C00C C00J 81.2(2) . . . . ?
C00O N006 C00I Ca02 170.46(13) . . . . ?
C00O N006 C00I N005 -0.89(19) . . . . ?
C00P C00J C00L C00U -175.72(18) . . . . ?
C00S C00F C00N C010 176.30(18) . . . . ?
C00S C00H C00M C00X -2.6(2) . . . . ?
C00S C00Q C00Y C00X -1.2(3) . . . . ?
C00Y C00Q C00S Ca02 86.7(2) . . . . ?
C00Y C00Q C00S C00F -175.02(19) . . . . ?
C00Y C00Q C00S C00H -0.2(3) . . . . ?
C00Z C00B C00E C00C -139.64(18) . . . . ?
C00Z C00B C00E C00V 41.5(2) . . . . ?
C011 C00R C013 O003 -29.6(2) . . . . ?
C013 O003 C00K C011 14.9(2) . . . . ?
C013 C00R C011 C00K 37.79(19) . . . . ?
C014 O004 C01E C019 11.2(3) . . . . ?
C014 O004 C1 C019 -34.5(8) . . . . ?
C015 C017 C018 C01A -0.7(3) . . . . ?
C015 C01B C01D C01A -0.9(3) . . . . ?
C016 C00B C00E C00C 96.9(2) . . . . ?
C016 C00B C00E C00V -82.0(2) . . . . ?
C017 C015 C01B C01D -0.1(3) . . . . ?
C017 C018 C01A C01D -0.4(3) . . . . ?
C018 C01A C01D C01B 1.2(3) . . . . ?
C01B C015 C017 C018 0.9(3) . . . . ?
C01C C019 C01E O004 -31.8(3) . . . . ?
C01C C019 C1 O004 13.1(8) . . . . ?
C01E O004 C014 C01C 14.0(3) . . . . ?
C01E C019 C01C C014 40.3(2) . . . . ?
C1 O004 C014 C01C 42.1(6) . . . . ?
C1 C019 C01C C014 12.9(5) . . . . ?
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
-2.1122 -12.3654 -3.3981 0.0294 0.1374 0.9901
0.1381 8.2138 -8.5748 0.2843 -0.9538 -0.0975
-2.6191 -11.6781 -3.7773 -0.0192 0.0528 0.9984
2.6300 11.2920 4.2947 0.0031 0.0013 -1.0000
-0.1984 -8.4538 8.4542 -0.2836 0.9514 0.1203
0.8041 -3.9359 9.8449 -0.2745 0.9252 -0.2622
2.4763 7.7087 -8.6387 0.5557 -0.8050 -0.2080
1.8140 4.8044 -9.9836 0.5664 -0.8220 0.0590
-2.2289 -6.5964 9.2604 -0.5649 0.8189 0.1014
-1.7283 -4.4435 10.0939 -0.5650 0.8202 -0.0899
4.5362 6.9443 -7.4511 0.7468 -0.5700 -0.3426
2.6306 -1.1119 -10.4234 0.7375 -0.5659 0.3685
4.8294 -1.6232 6.5608 0.2908 0.8196 -0.4936
3.9920 -8.5843 5.0020 0.3323 0.9428 0.0265
-6.6153 -2.4723 5.4667 -0.9455 0.1242 0.3010
-4.9197 4.6672 8.0986 -0.9364 0.1208 -0.3295
-4.4844 5.9622 -5.8539 -0.3257 -0.9258 0.1920
-3.4587 10.3941 -4.1398 -0.3264 -0.9235 -0.2014
7.1860 1.5124 -1.3093 0.8484 0.2509 -0.4661
4.8120 -8.9698 -5.2712 0.8521 0.2553 0.4569
-7.1708 -1.6682 2.3918 -0.8897 -0.1646 0.4259
-5.9228 6.0003 5.5121 -0.9566 -0.1794 -0.2296
5.7283 -1.5457 4.9219 0.4588 0.7479 -0.4797
5.0491 6.0781 -7.2476 0.8052 -0.4906 -0.3332
