#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:56:43 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128067.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_4128067
loop_
_publ_author_name
'Castillo-Blas, Celia'
'López-Salas, Nieves'
'Gutiérrez, María C'
'Puente-Orench, Inés'
'Gutiérrez-Puebla, Enrique'
'Ferrer, M. Luisa'
'Monge, M Ángeles'
'Gándara, Felipe'
_publ_section_title
;
 Encoding Metal-Cation Arrangements in Metal-Organic Frameworks for
 Programming the Composition of Electrocatalytically Active Multimetal
 Oxides.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1766
_journal_page_last               1774
_journal_paper_doi               10.1021/jacs.8b12860
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C17 H8 Ca0.1 Co0.16 F6 Mn0.4 O4 Zn0.34, 0.25(O)'
_chemical_formula_sum            'C17 H8 Ca0.08 Co0.14 F6 Mn0.5 O4.25 Zn0.36'
_chemical_formula_weight         457.10
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.2398(7)
_cell_length_b                   21.2398(7)
_cell_length_c                   15.1793(9)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    250
_cell_measurement_theta_max      66.089
_cell_measurement_theta_min      2.402
_cell_volume                     5930.4(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Vantec 500'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34671
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.220
_diffrn_reflns_theta_max         66.220
_diffrn_reflns_theta_min         2.402
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1429 before and 0.0960 after correction. The Ratio of minimum to maximum transmission is 0.7186. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       needle
_exptl_crystal_F_000             2722
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2852
_reflns_number_total             3451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Zn0.32Mn0.40Co0.15Ca0.12(hfipbb).cif
_cod_data_source_block           1
_cod_original_cell_volume        5930.4(5)
_cod_original_formula_sum        'C17 H8 Ca0.08 Co0.14 F6 Mn0.50 O4.25 Zn0.36'
_cod_database_code               4128067
_shelx_shelxl_version_number     2014/7
_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   0.859
_shelx_estimated_absorpt_t_min   0.680
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Co01)=0.5*(1-FVAR(2))
 Sof(Zn01)=0.5*FVAR(2)
 Fixed Sof: Mn02(0.4) O1(0.25) Ca02(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
Zn01 Zn 0.2824(2) 0.7176(2) 0.0833 0.027(3) Uani 0.69(3) 2 d S T P A 1
Mn02 Mn 0.3258(4) 0.6516(9) 0.2500 0.025(2) Uani 0.8 2 d S T P B 1
O003 O -0.2554(3) 0.3741(3) 0.5205(4) 0.0327(13) Uani 1 1 d . . . . .
F004 F -0.0944(4) 0.7043(4) 0.3168(6) 0.070(2) Uani 1 1 d . . . . .
O005 O -0.2666(3) 0.4244(3) 0.6451(4) 0.0369(14) Uani 1 1 d . . . . .
O006 O 0.2304(4) 0.6564(4) 0.2749(4) 0.0418(16) Uani 1 1 d . . . . .
F007 F 0.0479(4) 0.7383(4) 0.5724(5) 0.072(2) Uani 1 1 d . . . . .
F008 F -0.0117(4) 0.7945(4) 0.5559(6) 0.080(3) Uani 1 1 d . . . . .
F009 F -0.0158(4) 0.8130(4) 0.3565(6) 0.077(2) Uani 1 1 d . . . . .
O00A O 0.2034(4) 0.7014(4) 0.1581(4) 0.0470(18) Uani 1 1 d . . . . .
F00B F 0.0833(4) 0.8259(4) 0.4793(6) 0.086(3) Uani 1 1 d . . . . .
F00C F -0.1108(4) 0.7482(4) 0.4354(6) 0.080(3) Uani 1 1 d . . . . .
C00D C -0.1648(5) 0.5643(5) 0.5875(7) 0.039(2) Uani 1 1 d . . . . .
H00D H -0.1861 0.5596 0.6432 0.047 Uiso 1 1 calc R . . . .
C00E C -0.2401(4) 0.4297(5) 0.5712(6) 0.0321(19) Uani 1 1 d . . . . .
C00F C -0.1865(5) 0.5032(5) 0.5361(6) 0.034(2) Uani 1 1 d . . . . .
C00G C -0.0801(5) 0.6394(5) 0.4762(7) 0.038(2) Uani 1 1 d . . . . .
C00H C 0.1947(5) 0.6809(5) 0.2379(7) 0.040(2) Uani 1 1 d . . . . .
C00I C 0.1027(6) 0.7202(6) 0.2492(7) 0.047(2) Uani 1 1 d . . . . .
H00I H 0.1151 0.7391 0.1918 0.056 Uiso 1 1 calc R . . . .
C00J C 0.0509(6) 0.7274(6) 0.2965(7) 0.047(2) Uani 1 1 d . . . . .
H00J H 0.0265 0.7488 0.2694 0.056 Uiso 1 1 calc R . . . .
C00K C -0.1121(6) 0.6326(6) 0.5586(6) 0.042(2) Uani 1 1 d . . . . .
H00K H -0.0981 0.6738 0.5941 0.051 Uiso 1 1 calc R . . . .
C00L C 0.0678(5) 0.6680(5) 0.4185(7) 0.043(2) Uani 1 1 d . . . . .
H00L H 0.0548 0.6488 0.4757 0.051 Uiso 1 1 calc R . . . .
C00M C -0.1571(5) 0.5106(5) 0.4528(6) 0.035(2) Uani 1 1 d . . . . .
H00M H -0.1736 0.4698 0.4159 0.042 Uiso 1 1 calc R . . . .
C00N C -0.1034(5) 0.5783(6) 0.4237(7) 0.042(2) Uani 1 1 d . . . . .
H00N H -0.0826 0.5827 0.3678 0.050 Uiso 1 1 calc R . . . .
C00O C 0.1361(5) 0.6848(5) 0.2867(7) 0.038(2) Uani 1 1 d . . . . .
C00P C 0.1193(5) 0.6597(6) 0.3737(7) 0.042(2) Uani 1 1 d . . . . .
H00P H 0.1429 0.6374 0.4009 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.0344(5) 0.7038(5) 0.3823(7) 0.041(2) Uani 1 1 d . . . . .
C00R C 0.0251(7) 0.7678(6) 0.5134(10) 0.067(4) Uani 1 1 d . . . . .
C00S C -0.0201(5) 0.7138(6) 0.4386(7) 0.045(3) Uani 1 1 d . . . . .
C00T C -0.0598(6) 0.7447(7) 0.3875(10) 0.061(3) Uani 1 1 d . . . . .
Co01 Co 0.2829(8) 0.7171(8) 0.0833 0.041(8) Uani 0.31(3) 2 d S T P A 2
O1 O -0.018(4) 0.480(3) 0.199(4) 0.14(2) Uiso 0.25 1 d . . . . .
Ca02 Ca 0.320(2) 0.639(5) 0.2500 0.027(10) Uani 0.2 2 d S T P A 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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
Zn Zn -1.5491 0.6778 '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'
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
O003 Zn01 O003 106.0(5) 4_564 7_565
O00A Zn01 O003 114.5(3) . 7_565
O00A Zn01 O003 114.5(3) 10_665 4_564
O00A Zn01 O003 108.2(3) . 4_564
O00A Zn01 O003 108.2(3) 10_665 7_565
O00A Zn01 O00A 105.6(6) 10_665 .
O003 Mn02 O003 85.4(6) 7_565 6_664
O005 Mn02 O003 88.9(2) 4_564 7_565
O005 Mn02 O003 165.8(4) 4_564 6_664
O005 Mn02 O003 88.9(2) 8_666 6_664
O005 Mn02 O003 165.8(4) 8_666 7_565
O005 Mn02 O005 99.6(7) 8_666 4_564
O006 Mn02 O003 80.3(4) 11 7_565
O006 Mn02 O003 96.1(5) . 7_565
O006 Mn02 O003 80.3(4) . 6_664
O006 Mn02 O003 96.1(5) 11 6_664
O006 Mn02 O005 87.4(4) 11 8_666
O006 Mn02 O005 95.7(4) . 8_666
O006 Mn02 O005 87.4(4) . 4_564
O006 Mn02 O005 95.7(4) 11 4_564
O006 Mn02 O006 175.3(10) 11 .
Zn01 O003 Mn02 97.4(3) 4_565 5_455
C00E O003 Zn01 115.1(5) . 4_565
C00E O003 Mn02 124.7(5) . 5_455
C00E O003 Co01 114.9(6) . 4_565
C00E O003 Ca02 123.3(7) . 5_455
Co01 O003 Ca02 95.3(7) 4_565 5_455
C00E O005 Mn02 143.4(7) . 4_565
C00E O005 Ca02 148(2) . 4_565
C00H O006 Mn02 137.4(7) . .
C00H O006 Ca02 140.1(11) . .
C00H O00A Zn01 126.4(7) . .
C00H O00A Co01 126.0(9) . .
C00F C00D C00K 121.3(9) . .
O003 C00E C00F 116.6(8) . .
O003 C00E Ca02 104.8(16) . 4_565
O005 C00E O003 123.9(8) . .
O005 C00E C00F 119.5(8) . .
O005 C00E Ca02 19.8(15) . 4_565
C00F C00E Ca02 138.1(16) . 4_565
C00D C00F C00E 120.1(8) . .
C00D C00F C00M 119.2(9) . .
C00M C00F C00E 120.6(8) . .
C00K C00G C00S 122.7(9) . .
C00N C00G C00K 119.4(9) . .
C00N C00G C00S 117.9(9) . .
O006 C00H O00A 124.0(9) . .
O006 C00H C00O 119.9(9) . .
O006 C00H Ca02 25.4(7) . .
O00A C00H C00O 116.0(9) . .
O00A C00H Ca02 98.7(7) . .
C00O C00H Ca02 145.3(8) . .
C00J C00I C00O 119.8(10) . .
C00Q C00J C00I 121.6(11) . .
C00D C00K C00G 119.2(9) . .
C00P C00L C00Q 122.2(10) . .
C00F C00M C00N 120.0(9) . .
C00M C00N C00G 120.8(9) . .
C00I C00O C00H 119.7(9) . .
C00I C00O C00P 119.4(9) . .
C00P C00O C00H 120.5(9) . .
C00L C00P C00O 119.0(10) . .
C00J C00Q C00L 117.8(10) . .
C00J C00Q C00S 123.3(10) . .
C00L C00Q C00S 118.9(9) . .
F007 C00R F008 107.9(12) . .
F007 C00R F00B 108.2(12) . .
F007 C00R C00S 112.6(10) . .
F008 C00R C00S 112.8(11) . .
F00B C00R F008 105.1(10) . .
F00B C00R C00S 109.9(11) . .
C00Q C00S C00G 110.7(8) . .
C00Q C00S C00R 106.1(9) . .
C00R C00S C00G 111.7(9) . .
C00T C00S C00G 106.0(8) . .
C00T C00S C00Q 113.3(9) . .
C00T C00S C00R 109.1(10) . .
F004 C00T F009 105.7(11) . .
F004 C00T C00S 112.2(10) . .
F009 C00T C00S 113.9(10) . .
F00C C00T F004 105.7(10) . .
F00C C00T F009 105.8(10) . .
F00C C00T C00S 112.8(11) . .
O003 Co01 O003 107.0(14) 4_564 7_565
O003 Co01 Ca02 84.7(14) 7_565 2_664
O003 Co01 Ca02 48.5(12) 4_564 2_664
O003 Co01 Ca02 48.5(12) 7_565 .
O003 Co01 Ca02 84.7(14) 4_564 .
O00A Co01 O003 114.5(3) 10_665 4_564
O00A Co01 O003 114.5(3) . 7_565
O00A Co01 O003 108.2(3) 10_665 7_565
O00A Co01 O003 108.2(3) . 4_564
O00A Co01 O00A 104.6(14) 10_665 .
O00A Co01 Ca02 82.4(4) 10_665 2_664
O00A Co01 Ca02 155.2(14) . 2_664
O00A Co01 Ca02 82.4(4) . .
O00A Co01 Ca02 155.2(14) 10_665 .
Ca02 Co01 Ca02 101.2(11) 2_664 .
O003 Ca02 O003 78(3) 6_664 7_565
O003 Ca02 C00E 76.9(3) 7_565 4_564
O003 Ca02 C00E 76.9(3) 6_664 8_666
O003 Ca02 C00E 148(2) 6_664 4_564
O003 Ca02 C00E 148(2) 7_565 8_666
O003 Ca02 C00H 80.5(14) 6_664 .
O003 Ca02 C00H 78.0(13) 6_664 11
O003 Ca02 C00H 80.5(14) 7_565 11
O003 Ca02 C00H 78.0(13) 7_565 .
O003 Ca02 Co01 36.1(5) 6_664 3_565
O003 Ca02 Co01 98(2) 6_664 .
O003 Ca02 Co01 36.1(5) 7_565 .
O003 Ca02 Co01 98(2) 7_565 3_565
O005 Ca02 O003 87.5(8) 4_564 7_565
O005 Ca02 O003 160(3) 8_666 7_565
O005 Ca02 O003 160(3) 4_564 6_664
O005 Ca02 O003 87.5(8) 8_666 6_664
O005 Ca02 O005 110(4) 4_564 8_666
O005 Ca02 O006 99.4(12) 4_564 11
O005 Ca02 O006 99.4(12) 8_666 .
O005 Ca02 O006 90.5(10) 8_666 11
O005 Ca02 O006 90.5(10) 4_564 .
O005 Ca02 C00E 11.9(6) 8_666 8_666
O005 Ca02 C00E 121(3) 4_564 8_666
O005 Ca02 C00E 11.9(6) 4_564 4_564
O005 Ca02 C00E 121(3) 8_666 4_564
O005 Ca02 C00H 83.0(3) 4_564 .
O005 Ca02 C00H 113.6(8) 8_666 .
O005 Ca02 C00H 113.6(8) 4_564 11
O005 Ca02 C00H 83.0(3) 8_666 11
O005 Ca02 Co01 162.7(18) 8_666 .
O005 Ca02 Co01 162.7(19) 4_564 3_565
O005 Ca02 Co01 62.8(7) 8_666 3_565
O005 Ca02 Co01 62.8(7) 4_564 .
O006 Ca02 O003 76.0(17) 11 7_565
O006 Ca02 O003 91(2) 11 6_664
O006 Ca02 O003 91(2) . 7_565
O006 Ca02 O003 76.0(17) . 6_664
O006 Ca02 O006 163(5) 11 .
O006 Ca02 C00E 101.7(8) 11 4_564
O006 Ca02 C00E 101.7(8) . 8_666
O006 Ca02 C00E 85.2(7) 11 8_666
O006 Ca02 C00E 85.2(7) . 4_564
O006 Ca02 C00H 154(3) 11 .
O006 Ca02 C00H 14.5(5) 11 11
O006 Ca02 C00H 14.5(5) . .
O006 Ca02 C00H 154(3) . 11
O006 Ca02 Co01 66.5(10) 11 3_565
O006 Ca02 Co01 105.7(16) . 3_565
O006 Ca02 Co01 105.7(16) 11 .
O006 Ca02 Co01 66.5(10) . .
C00E Ca02 C00E 133(3) 4_564 8_666
C00E Ca02 C00H 116.2(5) 4_564 11
C00E Ca02 C00H 116.2(5) 8_666 .
C00E Ca02 C00H 75.7(3) 4_564 .
C00E Ca02 C00H 75.7(3) 8_666 11
C00E Ca02 Co01 50.9(3) 8_666 3_565
C00E Ca02 Co01 50.9(3) 4_564 .
C00E Ca02 Co01 168.1(6) 8_666 .
C00E Ca02 Co01 168.1(6) 4_564 3_565
C00H Ca02 C00H 152(3) . 11
C00H Ca02 Co01 114.1(16) . 3_565
C00H Ca02 Co01 52.0(6) 11 3_565
C00H Ca02 Co01 52.0(6) . .
C00H Ca02 Co01 114.1(16) 11 .
Co01 Ca02 Co01 129(3) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O003 1.979(8) 4_564
Zn01 O003 1.979(8) 7_565
Zn01 O00A 1.907(8) 10_665
Zn01 O00A 1.907(8) .
Mn02 O003 2.327(13) 7_565
Mn02 O003 2.327(13) 6_664
Mn02 O005 2.167(12) 8_666
Mn02 O005 2.167(12) 4_564
Mn02 O006 2.114(7) .
Mn02 O006 2.114(7) 11
O003 Zn01 1.979(8) 4_565
O003 Mn02 2.327(14) 5_455
O003 C00E 1.307(11) .
O003 Co01 1.966(18) 4_565
O003 Ca02 2.50(7) 5_455
F004 C00T 1.341(16) .
O005 Mn02 2.167(12) 4_565
O005 C00E 1.234(11) .
O005 Ca02 2.03(5) 4_565
O006 C00H 1.247(12) .
O006 Ca02 2.136(15) .
F007 C00R 1.315(17) .
F008 C00R 1.340(14) .
F009 C00T 1.359(13) .
O00A C00H 1.269(13) .
O00A Co01 1.920(18) .
F00B C00R 1.340(14) .
F00C C00T 1.337(13) .
C00D C00F 1.382(13) .
C00D C00K 1.388(14) .
C00E C00F 1.497(13) .
C00E Ca02 3.14(4) 4_565
C00F C00M 1.385(13) .
C00G C00K 1.397(14) .
C00G C00N 1.387(14) .
C00G C00S 1.560(13) .
C00H C00O 1.487(13) .
C00H Ca02 3.19(2) .
C00I C00J 1.383(14) .
C00I C00O 1.387(15) .
C00J C00Q 1.377(15) .
C00L C00P 1.372(14) .
C00L C00Q 1.387(15) .
C00M C00N 1.386(13) .
C00O C00P 1.402(15) .
C00Q C00S 1.536(13) .
C00R C00S 1.557(17) .
C00S C00T 1.516(17) .
Co01 O003 1.966(18) 7_565
Co01 O003 1.966(18) 4_564
Co01 O00A 1.920(18) 10_665
Co01 Ca02 3.32(4) .
Co01 Ca02 3.32(4) 2_664
O1 O1 1.17(11) 9
Ca02 O003 2.50(7) 6_664
Ca02 O003 2.50(7) 7_565
Ca02 O005 2.03(5) 4_564
Ca02 O005 2.03(5) 8_666
Ca02 O006 2.136(14) 11
Ca02 C00E 3.14(4) 8_666
Ca02 C00E 3.14(4) 4_564
Ca02 C00H 3.19(2) 11
Ca02 Co01 3.32(4) 3_565
