#------------------------------------------------------------------------------
#$Date: 2021-02-15 12:00:22 +0200 (Mon, 15 Feb 2021) $
#$Revision: 261957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560376.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_1560376
loop_
_publ_author_name
'Al-Azzawi, Mohanad'
'Zeller, Matthias'
'Li, Dingqiang'
'Wagner, Timothy R.'
_publ_section_title
;
 Crystal chemistry of ordered rocksalt-type Ca 2 NF
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              126
_journal_page_last               131
_journal_paper_doi               10.1016/j.jssc.2017.07.017
_journal_volume                  254
_journal_year                    2017
_chemical_formula_sum            'Ca F0.6147 N0.4619'
_chemical_formula_weight         58.23
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   10.0301(5)
_cell_length_b                   10.0301(5)
_cell_length_c                   10.0301(5)
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.6072
_cell_measurement_theta_min      3.5183
_cell_volume                     1009.06(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev656 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4544
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         51.801
_diffrn_reflns_theta_min         3.518
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.066
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+5.2699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                315
_reflns_number_total             316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-254-126.cif
_cod_data_source_block           Quest14mz237_0m
_cod_original_cell_volume        1009.06(15)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1560376
_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_min   0.534
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
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
F1 F 0.2500 0.7500 0.5000 0.0120(5) Uani 0.61769(19) 12 d S T P . .
F1B F 0.2831(5) 0.7831(5) 0.4669(5) 0.0111(8) Uani 0.21315(8) 6 d S T P . .
F2 F 0.3750 0.8750 0.3750 0.0074(14) Uani 0.21317(8) 24 d S T P . .
N1 N 0.5000 0.5000 0.5000 0.0058(2) Uani 0.92469(7) 12 d S T P . .
F3 F 0.5000 0.5000 0.5000 0.0058(2) Uani 0.07529(12) 12 d S T P . .
Ca Ca 0.50990(2) 0.74010(2) 0.50990(2) 0.00511(9) Uani 1 6 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
F1B F1 F1B 180.0(8) . 169_566
F1B F1 Ca 122.180(6) . 99_576
F1B F1 Ca 57.820(6) 169_566 99_576
F1B F1 Ca 57.820(6) . 75_545
F1B F1 Ca 122.180(6) 169_566 75_545
Ca F1 Ca 180.0 99_576 75_545
F1B F1 Ca 122.180(6) . 169_566
F1B F1 Ca 57.820(6) 169_566 169_566
Ca F1 Ca 94.274(8) 99_576 169_566
Ca F1 Ca 85.726(8) 75_545 169_566
F1B F1 Ca 57.820(6) . 26_564
F1B F1 Ca 122.180(6) 169_566 26_564
Ca F1 Ca 85.726(8) 99_576 26_564
Ca F1 Ca 94.274(8) 75_545 26_564
Ca F1 Ca 85.726(8) 169_566 26_564
F1B F1 Ca 122.180(6) . 146_556
F1B F1 Ca 57.820(6) 169_566 146_556
Ca F1 Ca 94.274(8) 99_576 146_556
Ca F1 Ca 85.726(8) 75_545 146_556
Ca F1 Ca 94.274(8) 169_566 146_556
Ca F1 Ca 180.0 26_564 146_556
F1B F1 Ca 57.820(6) . .
F1B F1 Ca 122.180(6) 169_566 .
Ca F1 Ca 85.725(8) 99_576 .
Ca F1 Ca 94.275(8) 75_545 .
Ca F1 Ca 180.0 169_566 .
Ca F1 Ca 94.275(8) 26_564 .
Ca F1 Ca 85.725(8) 146_556 .
F1 F1B F1B 0.0(8) . 169_566
F1 F1B F2 180.0(15) . .
F1B F1B F2 180.0(12) 169_566 .
F1 F1B Ca 110.25(18) . 75_545
F1B F1B Ca 110.25(18) 169_566 75_545
F2 F1B Ca 69.75(18) . 75_545
F1 F1B Ca 110.25(18) . 26_564
F1B F1B Ca 110.25(18) 169_566 26_564
F2 F1B Ca 69.75(18) . 26_564
Ca F1B Ca 108.68(19) 75_545 26_564
F1 F1B Ca 110.25(18) . .
F1B F1B Ca 110.25(18) 169_566 .
F2 F1B Ca 69.75(18) . .
Ca F1B Ca 108.68(19) 75_545 .
Ca F1B Ca 108.68(19) 26_564 .
F1 F1B Ca 48.34(12) . 169_566
F1B F1B Ca 48.34(12) 169_566 169_566
F2 F1B Ca 131.66(12) . 169_566
Ca F1B Ca 83.08(7) 75_545 169_566
Ca F1B Ca 83.08(7) 26_564 169_566
Ca F1B Ca 158.6(3) . 169_566
F1 F1B Ca 48.34(12) . 146_556
F1B F1B Ca 48.34(12) 169_566 146_556
F2 F1B Ca 131.66(12) . 146_556
Ca F1B Ca 83.08(7) 75_545 146_556
Ca F1B Ca 158.6(3) 26_564 146_556
Ca F1B Ca 83.08(7) . 146_556
Ca F1B Ca 80.64(18) 169_566 146_556
F1 F1B Ca 48.34(12) . 99_576
F1B F1B Ca 48.34(11) 169_566 99_576
F2 F1B Ca 131.66(12) . 99_576
Ca F1B Ca 158.6(3) 75_545 99_576
Ca F1B Ca 83.08(7) 26_564 99_576
Ca F1B Ca 83.08(7) . 99_576
Ca F1B Ca 80.64(18) 169_566 99_576
Ca F1B Ca 80.64(18) 146_556 99_576
F1B F2 F1B 109.471(1) 26_564 52_465
F1B F2 F1B 109.471(2) 26_564 75_545
F1B F2 F1B 109.471(1) 52_465 75_545
F1B F2 F1B 109.5 26_564 .
F1B F2 F1B 109.471(1) 52_465 .
F1B F2 F1B 109.471(1) 75_545 .
F1B F2 Ca 180.00(14) 26_564 75_545
F1B F2 Ca 70.529(1) 52_465 75_545
F1B F2 Ca 70.529(1) 75_545 75_545
F1B F2 Ca 70.529(1) . 75_545
F1B F2 Ca 70.529(1) 26_564 26_564
F1B F2 Ca 70.5 52_465 26_564
F1B F2 Ca 180.00(14) 75_545 26_564
F1B F2 Ca 70.5 . 26_564
Ca F2 Ca 109.5 75_545 26_564
F1B F2 Ca 70.5 26_564 52_465
F1B F2 Ca 70.529(1) 52_465 52_465
F1B F2 Ca 70.5 75_545 52_465
F1B F2 Ca 180.00(14) . 52_465
Ca F2 Ca 109.5 75_545 52_465
Ca F2 Ca 109.5 26_564 52_465
F1B F2 Ca 70.5 26_564 .
F1B F2 Ca 180.00(14) 52_465 .
F1B F2 Ca 70.5 75_545 .
F1B F2 Ca 70.529(1) . .
Ca F2 Ca 109.5 75_545 .
Ca F2 Ca 109.5 26_564 .
Ca F2 Ca 109.5 52_465 .
Ca N1 Ca 94.813(10) . 172_655
Ca N1 Ca 85.187(10) . 76_456
Ca N1 Ca 180.0 172_655 76_456
Ca N1 Ca 85.187(10) . 50_564
Ca N1 Ca 94.813(10) 172_655 50_564
Ca N1 Ca 85.187(10) 76_456 50_564
Ca N1 Ca 94.813(10) . 146_556
Ca N1 Ca 85.187(10) 172_655 146_556
Ca N1 Ca 94.813(10) 76_456 146_556
Ca N1 Ca 180.0 50_564 146_556
Ca N1 Ca 180.0 . 97_666
Ca N1 Ca 85.187(10) 172_655 97_666
Ca N1 Ca 94.813(10) 76_456 97_666
Ca N1 Ca 94.813(10) 50_564 97_666
Ca N1 Ca 85.187(10) 146_556 97_666
F2 Ca F1B 39.72(18) . 75_545
F2 Ca F1B 39.72(18) . 26_564
F1B Ca F1B 67.2(3) 75_545 26_564
F2 Ca F1B 39.72(18) . .
F1B Ca F1B 67.2(3) 75_545 .
F1B Ca F1B 67.2(3) 26_564 .
F2 Ca F3 121.926(7) . 50_564
F1B Ca F3 97.79(12) 75_545 50_564
F1B Ca F3 97.79(12) 26_564 50_564
F1B Ca F3 161.64(19) . 50_564
F2 Ca N1 121.926(7) . 50_564
F1B Ca N1 97.79(12) 75_545 50_564
F1B Ca N1 97.79(12) 26_564 50_564
F1B Ca N1 161.64(19) . 50_564
F3 Ca N1 0.0 50_564 50_564
F2 Ca N1 121.926(7) . .
F1B Ca N1 97.79(12) 75_545 .
F1B Ca N1 161.64(19) 26_564 .
F1B Ca N1 97.79(12) . .
F3 Ca N1 94.619(9) 50_564 .
N1 Ca N1 94.619(9) 50_564 .
F2 Ca F3 121.926(7) . 76_456
F1B Ca F3 161.64(18) 75_545 76_456
F1B Ca F3 97.79(12) 26_564 76_456
F1B Ca F3 97.79(12) . 76_456
F3 Ca F3 94.619(9) 50_564 76_456
N1 Ca F3 94.619(9) 50_564 76_456
N1 Ca F3 94.619(9) . 76_456
F2 Ca N1 121.926(7) . 76_456
F1B Ca N1 161.64(18) 75_545 76_456
F1B Ca N1 97.79(12) 26_564 76_456
F1B Ca N1 97.79(12) . 76_456
F3 Ca N1 94.619(9) 50_564 76_456
N1 Ca N1 94.619(9) 50_564 76_456
N1 Ca N1 94.619(9) . 76_456
F3 Ca N1 0.0 76_456 76_456
F2 Ca F1 51.651(6) . .
F1B Ca F1 76.90(13) 75_545 .
F1B Ca F1 76.90(13) 26_564 .
F1B Ca F1 11.93(18) . .
F3 Ca F1 173.576(12) 50_564 .
N1 Ca F1 173.576(12) 50_564 .
N1 Ca F1 89.731(1) . .
F3 Ca F1 89.731(1) 76_456 .
N1 Ca F1 89.731(1) 76_456 .
F2 Ca F1 51.651(6) . 75_545
F1B Ca F1 11.93(18) 75_545 75_545
F1B Ca F1 76.90(13) 26_564 75_545
F1B Ca F1 76.90(13) . 75_545
F3 Ca F1 89.731(1) 50_564 75_545
N1 Ca F1 89.731(1) 50_564 75_545
N1 Ca F1 89.731(1) . 75_545
F3 Ca F1 173.576(12) 76_456 75_545
N1 Ca F1 173.576(12) 76_456 75_545
F1 Ca F1 85.558(8) . 75_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 F1B 0.575(8) .
F1 F1B 0.575(8) 169_566
F1 Ca 2.6106(2) 99_576
F1 Ca 2.6106(2) 75_545
F1 Ca 2.6106(2) 169_566
F1 Ca 2.6106(2) 26_564
F1 Ca 2.6106(2) 146_556
F1 Ca 2.6107(2) .
F1B F1B 1.151(16) 169_566
F1B F2 1.596(8) .
F1B Ca 2.355(3) 75_545
F1B Ca 2.355(3) 26_564
F1B Ca 2.355(3) .
F1B Ca 2.957(5) 169_566
F1B Ca 2.957(5) 146_556
F1B Ca 2.957(5) 99_576
F2 F1B 1.596(8) 26_564
F2 F1B 1.596(8) 52_465
F2 F1B 1.596(8) 75_545
F2 Ca 2.3436(3) 75_545
F2 Ca 2.3436(3) 26_564
F2 Ca 2.3436(3) 52_465
F2 Ca 2.3436(3) .
N1 Ca 2.4123(2) .
N1 Ca 2.4123(2) 172_655
N1 Ca 2.4123(2) 76_456
N1 Ca 2.4123(2) 50_564
N1 Ca 2.4123(2) 146_556
N1 Ca 2.4123(2) 97_666
Ca F1B 2.355(3) 75_545
Ca F1B 2.355(3) 26_564
Ca F3 2.4123(2) 50_564
Ca N1 2.4123(2) 50_564
Ca F3 2.4123(2) 76_456
Ca N1 2.4123(2) 76_456
Ca F1 2.6107(2) 75_545
