 
data_CaEDTA
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40 H96 Ca8 N8 O59' 
_chemical_formula_weight          1953.88

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0192   0.0096
 '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'   0.3660   1.2937
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0330   0.0189
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0517   0.0336
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.1835(7)
_cell_length_b                    12.9146(9)
_cell_length_c                    16.3030(11)
_cell_angle_alpha                 81.259(2)
_cell_angle_beta                  87.322(2)
_cell_angle_gamma                 68.522(2)
_cell_volume                      1971.9(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     140(2)
_cell_measurement_reflns_used      9704
_cell_measurement_theta_min        4.29
_cell_measurement_theta_max       66.77
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.645          
_exptl_crystal_F_000              1024
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     5.695
_shelx_estimated_absorpt_T_min    0.482
_shelx_estimated_absorpt_T_max    0.726
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.482
_exptl_absorpt_correction_T_max   0.726
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       140(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             59059
_diffrn_reflns_av_unetI/netI      0.0335
_diffrn_reflns_av_R_equivalents   0.0625
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.742
_diffrn_reflns_theta_max          62.490
_diffrn_reflns_theta_full         62.490
_diffrn_measured_fraction_theta_max   0.973
_diffrn_measured_fraction_theta_full  0.973
_diffrn_reflns_Laue_measured_fraction_max    0.973
_diffrn_reflns_Laue_measured_fraction_full   0.973
_diffrn_reflns_point_group_measured_fraction_max   0.973
_diffrn_reflns_point_group_measured_fraction_full  0.973
_reflns_number_total              6121
_reflns_number_gt                 5693
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+5.0551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6121
_refine_ls_number_parameters      546
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0554
_refine_ls_R_factor_gt            0.0531
_refine_ls_wR_factor_ref          0.1440
_refine_ls_wR_factor_gt           0.1423
_refine_ls_goodness_of_fit_ref    1.074
_refine_ls_restrained_S_all       1.074
_refine_ls_shift/su_max           0.020
_refine_ls_shift/su_mean          0.000
 
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 0.50077(6) 0.15529(5) 0.50174(3) 0.00702(18) Uani 1 1 d . . . . .
Ca02 Ca 0.99326(6) 0.65443(5) 1.00535(3) 0.00757(18) Uani 1 1 d . . . . .
Ca03 Ca 0.19691(6) -0.09114(5) 0.28671(4) 0.00863(18) Uani 1 1 d . . . . .
Ca04 Ca 0.72326(6) 0.39785(5) 0.78158(4) 0.00980(18) Uani 1 1 d . . . . .
O005 O 0.3973(2) 0.04870(17) 0.42708(13) 0.0099(4) Uani 1 1 d . . . . .
O006 O 0.4435(2) 0.44047(18) 0.29679(13) 0.0141(5) Uani 1 1 d . . . . .
O007 O 0.6697(2) 0.30312(18) 0.68276(14) 0.0165(5) Uani 1 1 d . . . . .
O008 O 0.9051(2) 0.54560(17) 0.92666(13) 0.0123(5) Uani 1 1 d . . . . .
O009 O 0.3185(2) 0.14274(18) 0.59289(13) 0.0134(5) Uani 1 1 d . . . . .
O00A O 1.1367(2) 0.81561(18) 1.18932(14) 0.0174(5) Uani 1 1 d . . . . .
O00B O 0.6329(2) 0.19678(18) 0.59985(13) 0.0141(5) Uani 1 1 d . . . . .
O00C O 1.0349(2) 0.79892(18) 0.90731(13) 0.0136(5) Uani 1 1 d . . . . .
O00D O 0.9624(2) 0.92895(18) 0.79569(13) 0.0138(5) Uani 1 1 d . . . . .
O00E O 0.5344(2) 0.30005(18) 0.39962(14) 0.0142(5) Uani 1 1 d . . . . .
O00F O 0.8022(2) 0.64692(18) 1.09243(13) 0.0145(5) Uani 1 1 d . . . . .
O00G O 0.6075(2) 0.7276(2) 1.16276(14) 0.0189(5) Uani 1 1 d . . . . .
O00H O 0.1272(2) 0.22380(19) 0.66518(14) 0.0179(5) Uani 1 1 d . . . . .
O00I O 1.1105(2) 0.70682(18) 1.10494(14) 0.0157(5) Uani 1 1 d . . . . .
O00J O 0.7030(2) 0.05977(18) 0.41945(14) 0.0143(5) Uani 1 1 d . . . . .
H00A H 0.697536 -0.002715 0.409034 0.021 Uiso 1 1 d R U . . .
H00B H 0.698239 0.099776 0.370817 0.021 Uiso 1 1 d R U . . .
O00K O 0.2072(2) 0.04159(18) 0.36789(14) 0.0172(5) Uani 1 1 d . . . . .
O00L O 0.0200(3) -0.1058(2) 0.37803(16) 0.0245(6) Uani 1 1 d . . . . .
H00C H -0.020722 -0.146776 0.360098 0.037 Uiso 1 1 d R U . . .
H00D H 0.057927 -0.143486 0.425403 0.037 Uiso 1 1 d R U . . .
O00M O 0.4018(2) -0.09189(19) 0.21305(15) 0.0187(5) Uani 1 1 d . . . . .
H00E H 0.462317 -0.160775 0.215883 0.028 Uiso 1 1 d R U . . .
H00F H 0.444445 -0.057453 0.237810 0.028 Uiso 1 1 d R U . . .
O00N O 0.9263(2) 0.4080(2) 0.71130(15) 0.0210(5) Uani 1 1 d . . . . .
H00G H 0.993468 0.341466 0.717251 0.032 Uiso 1 1 d R U . . .
H00H H 0.960212 0.449398 0.735107 0.032 Uiso 1 1 d R U . . .
O00O O 0.7275(3) 0.53314(19) 0.85818(16) 0.0233(6) Uani 1 1 d . . . . .
O00P O 0.4799(3) 0.9499(2) 0.74211(15) 0.0239(6) Uani 1 1 d G . . . .
H00M H 0.405428 0.934605 0.757887 0.036 Uiso 1 1 d G U . . .
H00N H 0.472106 0.965280 0.688321 0.036 Uiso 1 1 d G U . . .
N00Q N 0.3660(3) 0.3469(2) 0.56347(15) 0.0096(5) Uani 1 1 d . . . . .
N00R N 0.8457(3) 0.8529(2) 1.06183(15) 0.0100(5) Uani 1 1 d . . . . .
O00S O 0.0434(3) 0.5577(2) 0.74757(17) 0.0315(6) Uani 1 1 d G . . . .
H00O H 0.069249 0.547390 0.799187 0.047 Uiso 1 1 d G U . . .
H00P H 0.104829 0.581118 0.719903 0.047 Uiso 1 1 d G U . . .
O00T O 0.2496(3) 0.8782(2) 0.75007(18) 0.0351(7) Uani 1 1 d G . . . .
H00Q H 0.270203 0.825806 0.792941 0.053 Uiso 1 1 d G U . . .
H00R H 0.200750 0.858082 0.717597 0.053 Uiso 1 1 d G U . . .
N00U N 0.2669(3) 0.2812(2) 0.42125(15) 0.0089(5) Uani 1 1 d . . . . .
O00V O 0.0686(3) 0.8725(2) 0.54854(18) 0.0351(7) Uani 1 1 d G . . . .
H00S H 0.002168 0.901308 0.583055 0.053 Uiso 1 1 d G U . . .
H00T H 0.132255 0.900654 0.555646 0.053 Uiso 1 1 d G U . . .
N00W N 0.7682(3) 0.7772(2) 0.91665(15) 0.0093(5) Uani 1 1 d . . . . .
O00X O 1.2002(3) 0.5586(2) 0.92472(19) 0.0357(7) Uani 1 1 d G . . . .
H00I H 1.202140 0.496689 0.908847 0.054 Uiso 1 1 d G U . . .
H00J H 1.241926 0.587770 0.885170 0.054 Uiso 1 1 d G U . . .
C00Y C 0.6001(3) 0.2900(3) 0.62623(19) 0.0112(6) Uani 1 1 d . . . . .
O00Z O 0.5660(4) 0.3637(3) 0.88137(19) 0.0487(9) Uani 1 1 d . . . . .
H00K H 0.498168 0.353350 0.857050 0.073 Uiso 1 1 d R U . . .
H00L H 0.523487 0.424023 0.904419 0.073 Uiso 1 1 d R U . . .
C010 C 0.2667(3) 0.4310(2) 0.50204(19) 0.0115(6) Uani 1 1 d . . . . .
H01A H 0.320016 0.461629 0.459046 0.014 Uiso 1 1 calc R U . . .
H01B H 0.203555 0.493963 0.529763 0.014 Uiso 1 1 calc R U . . .
C011 C 0.4406(3) 0.3567(3) 0.34625(18) 0.0110(6) Uani 1 1 d . . . . .
C012 C 0.9506(3) 0.8510(2) 0.84825(18) 0.0102(6) Uani 1 1 d . . . . .
C013 C 0.7516(3) 0.9320(2) 0.99616(19) 0.0124(6) Uani 1 1 d . . . . .
H01C H 0.807845 0.961836 0.954697 0.015 Uiso 1 1 calc R U . . .
H01D H 0.683118 0.996093 1.020504 0.015 Uiso 1 1 calc R U . . .
C014 C 1.0729(3) 0.8007(3) 1.13077(18) 0.0121(6) Uani 1 1 d . . . . .
C015 C 0.2707(3) 0.0920(2) 0.40004(18) 0.0093(6) Uani 1 1 d . . . . .
C016 C 0.7827(3) 0.5859(3) 0.89403(18) 0.0113(6) Uani 1 1 d . . . . .
O017 O 0.3002(4) 0.7920(3) 0.9645(2) 0.0592(10) Uani 1 1 d G . . . .
H01Y H 0.214764 0.791881 0.969485 0.089 Uiso 1 1 d G U . . .
H H 0.314879 0.814202 0.912934 0.089 Uiso 1 1 d G U . . .
C018 C 0.9481(3) 0.8967(3) 1.0885(2) 0.0127(6) Uani 1 1 d . . . . .
H01E H 0.902944 0.951094 1.127503 0.015 Uiso 1 1 calc R U . . .
H01F H 0.980739 0.936428 1.039843 0.015 Uiso 1 1 calc R U . . .
C019 C 0.8275(3) 0.8131(2) 0.83747(18) 0.0105(6) Uani 1 1 d . . . . .
H01G H 0.751633 0.875794 0.805191 0.013 Uiso 1 1 calc R U . . .
H01H H 0.859942 0.749744 0.804794 0.013 Uiso 1 1 calc R U . . .
C01A C 0.6899(3) 0.7067(3) 0.90117(19) 0.0118(6) Uani 1 1 d . . . . .
H01I H 0.634467 0.740497 0.849154 0.014 Uiso 1 1 calc R U . . .
H01J H 0.622437 0.706679 0.946896 0.014 Uiso 1 1 calc R U . . .
C01B C 0.4737(3) 0.3878(3) 0.5876(2) 0.0138(7) Uani 1 1 d . . . . .
H01K H 0.433407 0.441286 0.627792 0.017 Uiso 1 1 calc R U . . .
H01L H 0.503669 0.428050 0.538037 0.017 Uiso 1 1 calc R U . . .
O01C O 0.3729(4) 0.6543(3) 0.8296(2) 0.0601(10) Uani 1 1 d . . . . .
C01D C 0.7212(3) 0.7259(3) 1.12819(18) 0.0123(7) Uani 1 1 d . . . . .
O01E O 0.2106(3) 0.6494(3) 0.6345(3) 0.0559(9) Uani 1 1 d G . . . .
H01Z H 0.288663 0.651660 0.652128 0.084 Uiso 1 1 d G U . . .
HA H 0.193732 0.693095 0.586971 0.084 Uiso 1 1 d G U . . .
C01F C 0.2415(3) 0.2213(3) 0.63040(18) 0.0109(6) Uani 1 1 d . . . . .
C01G C 0.3168(3) 0.3182(3) 0.33969(18) 0.0107(6) Uani 1 1 d . . . . .
H01M H 0.237845 0.380975 0.309809 0.013 Uiso 1 1 calc R U . . .
H01N H 0.345956 0.255381 0.306575 0.013 Uiso 1 1 calc R U . . .
C01H C 0.1830(3) 0.2132(3) 0.40995(19) 0.0115(6) Uani 1 1 d . . . . .
H01O H 0.121988 0.248705 0.360187 0.014 Uiso 1 1 calc R U . . .
H01P H 0.120700 0.213315 0.458429 0.014 Uiso 1 1 calc R U . . .
C01I C 0.1785(3) 0.3799(2) 0.46111(19) 0.0107(6) Uani 1 1 d . . . . .
H01Q H 0.118169 0.356314 0.503440 0.013 Uiso 1 1 calc R U . . .
H01R H 0.115812 0.437792 0.418650 0.013 Uiso 1 1 calc R U . . .
C01J C 0.6726(3) 0.8760(2) 0.95361(19) 0.0113(6) Uani 1 1 d . . . . .
H01S H 0.610902 0.851437 0.994421 0.014 Uiso 1 1 calc R U . . .
H01T H 0.611423 0.931462 0.909336 0.014 Uiso 1 1 calc R U . . .
C01K C 0.2921(3) 0.3172(3) 0.63738(19) 0.0139(7) Uani 1 1 d . . . . .
H01U H 0.209608 0.384312 0.647313 0.017 Uiso 1 1 calc R U . . .
H01V H 0.356119 0.295401 0.686035 0.017 Uiso 1 1 calc R U . . .
C01L C 0.7661(3) 0.8254(3) 1.1338(2) 0.0145(7) Uani 1 1 d . . . . .
H01W H 0.680636 0.892261 1.139777 0.017 Uiso 1 1 calc R U . . .
H01X H 0.824765 0.808197 1.184358 0.017 Uiso 1 1 calc R U . . .
O01M O 0.500000 0.500000 1.000000 0.148(5) Uani 1 2 d S . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca01 O009 2.360(2) . ?
Ca01 O00B 2.376(2) . ?
Ca01 O00E 2.419(2) . ?
Ca01 O00J 2.439(2) . ?
Ca01 O005 2.486(2) . ?
Ca01 O005 2.558(2) 2_656 ?
Ca01 N00U 2.617(3) . ?
Ca01 N00Q 2.676(3) . ?
Ca01 C01F 3.236(3) . ?
Ca01 Ca01 4.0258(11) 2_656 ?
Ca02 O00I 2.372(2) . ?
Ca02 O00F 2.376(2) . ?
Ca02 O00C 2.414(2) . ?
Ca02 O008 2.451(2) . ?
Ca02 O00X 2.455(3) . ?
Ca02 O008 2.500(2) 2_767 ?
Ca02 N00W 2.610(3) . ?
Ca02 N00R 2.728(3) . ?
Ca02 Ca02 3.9710(11) 2_767 ?
Ca02 Ca04 4.4330(8) 2_767 ?
Ca03 O00L 2.326(2) . ?
Ca03 O00K 2.353(2) . ?
Ca03 O00M 2.356(2) . ?
Ca03 O00A 2.358(2) 1_444 ?
Ca03 O00D 2.384(2) 2_666 ?
Ca03 O00B 2.467(2) 2_656 ?
Ca03 O007 2.552(2) 2_656 ?
Ca03 C00Y 2.857(3) 2_656 ?
Ca03 Ca04 4.0607(9) 2_656 ?
Ca03 H00C 2.7416 . ?
Ca03 H00D 2.7403 . ?
Ca03 H00E 2.7733 . ?
Ca03 H00F 2.7729 . ?
Ca04 O00O 2.310(2) . ?
Ca04 O00Z 2.337(3) . ?
Ca04 O00N 2.353(2) . ?
Ca04 O007 2.358(2) . ?
Ca04 O006 2.381(2) 2_666 ?
Ca04 O00I 2.444(2) 2_767 ?
Ca04 O00A 2.578(2) 2_767 ?
Ca04 C014 2.862(3) 2_767 ?
Ca04 H00G 2.7744 . ?
Ca04 H00H 2.7735 . ?
Ca04 H00K 2.7540 . ?
Ca04 H00L 2.7540 . ?
O005 C015 1.273(4) . ?
O006 C011 1.256(4) . ?
O007 C00Y 1.256(4) . ?
O008 C016 1.269(4) . ?
O009 C01F 1.257(4) . ?
O00A C014 1.255(4) . ?
O00B C00Y 1.264(4) . ?
O00C C012 1.254(4) . ?
O00D C012 1.257(4) . ?
O00E C011 1.256(4) . ?
O00F C01D 1.258(4) . ?
O00G C01D 1.258(4) . ?
O00H C01F 1.263(4) . ?
O00I C014 1.262(4) . ?
O00J H00A 0.8710 . ?
O00J H00B 0.8710 . ?
O00K C015 1.249(4) . ?
O00L H00C 0.8702 . ?
O00L H00D 0.8709 . ?
O00M H00E 0.8731 . ?
O00M H00F 0.8729 . ?
O00N H00G 0.8758 . ?
O00N H00H 0.8752 . ?
O00O C016 1.247(4) . ?
O00P H00M 0.8699 . ?
O00P H00N 0.8700 . ?
N00Q C01K 1.467(4) . ?
N00Q C01B 1.471(4) . ?
N00Q C010 1.471(4) . ?
N00R C018 1.466(4) . ?
N00R C01L 1.468(4) . ?
N00R C013 1.468(4) . ?
O00S H00O 0.8696 . ?
O00S H00P 0.8703 . ?
O00T H00Q 0.8699 . ?
O00T H00R 0.8699 . ?
N00U C01H 1.466(4) . ?
N00U C01G 1.476(4) . ?
N00U C01I 1.488(4) . ?
O00V H00S 0.8701 . ?
O00V H00T 0.8706 . ?
N00W C01A 1.466(4) . ?
N00W C019 1.482(4) . ?
N00W C01J 1.486(4) . ?
O00X H00I 0.8699 . ?
O00X H00J 0.8697 . ?
C00Y C01B 1.514(4) . ?
O00Z H00K 0.8725 . ?
O00Z H00L 0.8728 . ?
C010 C01I 1.520(4) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C01G 1.528(4) . ?
C012 C019 1.529(4) . ?
C013 C01J 1.511(4) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C014 C018 1.515(4) . ?
C015 C01H 1.520(4) . ?
C016 C01A 1.518(4) . ?
O017 H01Y 0.8702 . ?
O017 H 0.8699 . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C019 H01G 0.9900 . ?
C019 H01H 0.9900 . ?
C01A H01I 0.9900 . ?
C01A H01J 0.9900 . ?
C01B H01K 0.9900 . ?
C01B H01L 0.9900 . ?
C01D C01L 1.528(4) . ?
O01E H01Z 0.8701 . ?
O01E HA 0.8702 . ?
C01F C01K 1.524(4) . ?
C01G H01M 0.9900 . ?
C01G H01N 0.9900 . ?
C01H H01O 0.9900 . ?
C01H H01P 0.9900 . ?
C01I H01Q 0.9900 . ?
C01I H01R 0.9900 . ?
C01J H01S 0.9900 . ?
C01J H01T 0.9900 . ?
C01K H01U 0.9900 . ?
C01K H01V 0.9900 . ?
C01L H01W 0.9900 . ?
C01L H01X 0.9900 . ?
 
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
O009 Ca01 O00B 96.30(8) . . ?
O009 Ca01 O00E 135.50(8) . . ?
O00B Ca01 O00E 89.73(8) . . ?
O009 Ca01 O00J 148.11(8) . . ?
O00B Ca01 O00J 95.73(8) . . ?
O00E Ca01 O00J 73.89(7) . . ?
O009 Ca01 O005 78.99(7) . . ?
O00B Ca01 O005 160.77(8) . . ?
O00E Ca01 O005 106.78(7) . . ?
O00J Ca01 O005 79.96(7) . . ?
O009 Ca01 O005 77.55(7) . 2_656 ?
O00B Ca01 O005 86.69(7) . 2_656 ?
O00E Ca01 O005 146.94(7) . 2_656 ?
O00J Ca01 O005 73.79(7) . 2_656 ?
O005 Ca01 O005 74.10(8) . 2_656 ?
O009 Ca01 N00U 75.06(8) . . ?
O00B Ca01 N00U 130.89(8) . . ?
O00E Ca01 N00U 68.08(7) . . ?
O00J Ca01 N00U 117.15(8) . . ?
O005 Ca01 N00U 66.29(7) . . ?
O005 Ca01 N00U 135.13(7) 2_656 . ?
O009 Ca01 N00Q 67.74(8) . . ?
O00B Ca01 N00Q 65.04(7) . . ?
O00E Ca01 N00Q 75.37(8) . . ?
O00J Ca01 N00Q 143.61(8) . . ?
O005 Ca01 N00Q 127.93(7) . . ?
O005 Ca01 N00Q 131.14(7) 2_656 . ?
N00U Ca01 N00Q 67.10(8) . . ?
O009 Ca01 C01F 18.77(8) . . ?
O00B Ca01 C01F 86.45(8) . . ?
O00E Ca01 C01F 119.73(8) . . ?
O00J Ca01 C01F 166.28(8) . . ?
O005 Ca01 C01F 93.52(7) . . ?
O005 Ca01 C01F 92.86(7) 2_656 . ?
N00U Ca01 C01F 70.09(8) . . ?
N00Q Ca01 C01F 48.98(8) . . ?
O009 Ca01 Ca01 75.23(5) . 2_656 ?
O00B Ca01 Ca01 123.11(6) . 2_656 ?
O00E Ca01 Ca01 135.31(6) . 2_656 ?
O00J Ca01 Ca01 73.44(5) . 2_656 ?
O005 Ca01 Ca01 37.68(5) . 2_656 ?
O005 Ca01 Ca01 36.43(5) 2_656 2_656 ?
N00U Ca01 Ca01 101.66(6) . 2_656 ?
N00Q Ca01 Ca01 142.90(6) . 2_656 ?
C01F Ca01 Ca01 93.99(6) . 2_656 ?
O00I Ca02 O00F 95.64(8) . . ?
O00I Ca02 O00C 86.66(8) . . ?
O00F Ca02 O00C 134.48(8) . . ?
O00I Ca02 O008 163.06(8) . . ?
O00F Ca02 O008 81.44(8) . . ?
O00C Ca02 O008 107.35(7) . . ?
O00I Ca02 O00X 98.19(10) . . ?
O00F Ca02 O00X 149.50(8) . . ?
O00C Ca02 O00X 73.57(8) . . ?
O008 Ca02 O00X 77.44(9) . . ?
O00I Ca02 O008 89.70(7) . 2_767 ?
O00F Ca02 O008 80.23(7) . 2_767 ?
O00C Ca02 O008 145.28(8) . 2_767 ?
O008 Ca02 O008 73.37(8) . 2_767 ?
O00X Ca02 O008 72.82(8) . 2_767 ?
O00I Ca02 N00W 129.03(8) . . ?
O00F Ca02 N00W 75.56(8) . . ?
O00C Ca02 N00W 68.32(7) . . ?
O008 Ca02 N00W 66.60(7) . . ?
O00X Ca02 N00W 114.68(10) . . ?
O008 Ca02 N00W 135.54(8) 2_767 . ?
O00I Ca02 N00R 63.90(8) . . ?
O00F Ca02 N00R 66.68(8) . . ?
O00C Ca02 N00R 74.01(8) . . ?
O008 Ca02 N00R 128.34(8) . . ?
O00X Ca02 N00R 143.65(8) . . ?
O008 Ca02 N00R 133.86(7) 2_767 . ?
N00W Ca02 N00R 66.70(8) . . ?
O00I Ca02 Ca02 125.95(6) . 2_767 ?
O00F Ca02 Ca02 78.54(5) . 2_767 ?
O00C Ca02 Ca02 134.56(6) . 2_767 ?
O008 Ca02 Ca02 37.11(5) . 2_767 ?
O00X Ca02 Ca02 71.32(6) . 2_767 ?
O008 Ca02 Ca02 36.26(5) 2_767 2_767 ?
N00W Ca02 Ca02 101.79(6) . 2_767 ?
N00R Ca02 Ca02 145.00(6) . 2_767 ?
O00I Ca02 Ca04 23.36(5) . 2_767 ?
O00F Ca02 Ca04 93.06(6) . 2_767 ?
O00C Ca02 Ca04 104.72(5) . 2_767 ?
O008 Ca02 Ca04 139.74(5) . 2_767 ?
O00X Ca02 Ca04 89.11(8) . 2_767 ?
O008 Ca02 Ca04 66.41(5) 2_767 2_767 ?
N00W Ca02 Ca04 150.30(6) . 2_767 ?
N00R Ca02 Ca04 83.60(5) . 2_767 ?
Ca02 Ca02 Ca04 102.65(2) 2_767 2_767 ?
O00L Ca03 O00K 84.07(8) . . ?
O00L Ca03 O00M 170.47(9) . . ?
O00K Ca03 O00M 92.80(8) . . ?
O00L Ca03 O00A 93.45(9) . 1_444 ?
O00K Ca03 O00A 165.15(8) . 1_444 ?
O00M Ca03 O00A 91.83(8) . 1_444 ?
O00L Ca03 O00D 92.37(9) . 2_666 ?
O00K Ca03 O00D 83.15(8) . 2_666 ?
O00M Ca03 O00D 96.20(8) . 2_666 ?
O00A Ca03 O00D 82.33(8) 1_444 2_666 ?
O00L Ca03 O00B 87.28(9) . 2_656 ?
O00K Ca03 O00B 73.49(7) . 2_656 ?
O00M Ca03 O00B 83.19(8) . 2_656 ?
O00A Ca03 O00B 121.10(8) 1_444 2_656 ?
O00D Ca03 O00B 156.56(8) 2_666 2_656 ?
O00L Ca03 O007 90.56(8) . 2_656 ?
O00K Ca03 O007 125.41(7) . 2_656 ?
O00M Ca03 O007 83.91(8) . 2_656 ?
O00A Ca03 O007 69.13(8) 1_444 2_656 ?
O00D Ca03 O007 151.43(7) 2_666 2_656 ?
O00B Ca03 O007 51.97(7) 2_656 2_656 ?
O00L Ca03 C00Y 91.49(9) . 2_656 ?
O00K Ca03 C00Y 99.61(8) . 2_656 ?
O00M Ca03 C00Y 80.13(8) . 2_656 ?
O00A Ca03 C00Y 95.08(8) 1_444 2_656 ?
O00D Ca03 C00Y 175.47(8) 2_666 2_656 ?
O00B Ca03 C00Y 26.16(8) 2_656 2_656 ?
O007 Ca03 C00Y 26.07(8) 2_656 2_656 ?
O00L Ca03 Ca04 93.22(6) . 2_656 ?
O00K Ca03 Ca04 158.08(6) . 2_656 ?
O00M Ca03 Ca04 86.32(6) . 2_656 ?
O00A Ca03 Ca04 36.45(5) 1_444 2_656 ?
O00D Ca03 Ca04 118.74(6) 2_666 2_656 ?
O00B Ca03 Ca04 84.66(5) 2_656 2_656 ?
O007 Ca03 Ca04 32.70(5) 2_656 2_656 ?
C00Y Ca03 Ca04 58.63(6) 2_656 2_656 ?
O00L Ca03 H00C 17.4 . . ?
O00K Ca03 H00C 101.3 . . ?
O00M Ca03 H00C 164.5 . . ?
O00A Ca03 H00C 76.1 1_444 . ?
O00D Ca03 H00C 91.9 2_666 . ?
O00B Ca03 H00C 94.6 2_656 . ?
O007 Ca03 H00C 82.7 2_656 . ?
C00Y Ca03 H00C 91.1 2_656 . ?
Ca04 Ca03 H00C 78.2 2_656 . ?
O00L Ca03 H00D 17.5 . . ?
O00K Ca03 H00D 79.7 . . ?
O00M Ca03 H00D 153.0 . . ?
O00A Ca03 H00D 102.0 1_444 . ?
O00D Ca03 H00D 108.4 2_666 . ?
O00B Ca03 H00D 69.8 2_656 . ?
O007 Ca03 H00D 79.7 2_656 . ?
C00Y Ca03 H00D 75.7 2_656 . ?
Ca04 Ca03 H00D 91.2 2_656 . ?
H00C Ca03 H00D 29.1 . . ?
O00L Ca03 H00E 156.1 . . ?
O00K Ca03 H00E 102.8 . . ?
O00M Ca03 H00E 17.3 . . ?
O00A Ca03 H00E 85.4 1_444 . ?
O00D Ca03 H00E 111.1 2_666 . ?
O00B Ca03 H00E 73.2 2_656 . ?
O007 Ca03 H00E 66.7 2_656 . ?
C00Y Ca03 H00E 64.9 2_656 . ?
Ca04 Ca03 H00E 71.8 2_656 . ?
H00C Ca03 H00E 148.4 . . ?
H00D Ca03 H00E 140.4 . . ?
O00L Ca03 H00F 156.3 . . ?
O00K Ca03 H00F 75.9 . . ?
O00M Ca03 H00F 17.3 . . ?
O00A Ca03 H00F 109.1 1_444 . ?
O00D Ca03 H00F 97.6 2_666 . ?
O00B Ca03 H00F 75.1 2_656 . ?
O007 Ca03 H00F 90.8 2_656 . ?
C00Y Ca03 H00F 79.7 2_656 . ?
Ca04 Ca03 H00F 100.6 2_656 . ?
H00C Ca03 H00F 169.7 . . ?
H00D Ca03 H00F 141.7 . . ?
H00E Ca03 H00F 28.8 . . ?
O00O Ca04 O00Z 85.55(10) . . ?
O00O Ca04 O00N 89.45(9) . . ?
O00Z Ca04 O00N 164.24(11) . . ?
O00O Ca04 O007 164.00(8) . . ?
O00Z Ca04 O007 95.39(9) . . ?
O00N Ca04 O007 93.52(9) . . ?
O00O Ca04 O006 80.78(8) . 2_666 ?
O00Z Ca04 O006 96.82(11) . 2_666 ?
O00N Ca04 O006 97.12(8) . 2_666 ?
O007 Ca04 O006 83.25(8) . 2_666 ?
O00O Ca04 O00I 75.43(8) . 2_767 ?
O00Z Ca04 O00I 80.48(11) . 2_767 ?
O00N Ca04 O00I 83.80(8) . 2_767 ?
O007 Ca04 O00I 120.51(7) . 2_767 ?
O006 Ca04 O00I 156.19(8) 2_666 2_767 ?
O00O Ca04 O00A 127.27(8) . 2_767 ?
O00Z Ca04 O00A 85.74(11) . 2_767 ?
O00N Ca04 O00A 85.43(8) . 2_767 ?
O007 Ca04 O00A 68.69(8) . 2_767 ?
O006 Ca04 O00A 151.93(8) 2_666 2_767 ?
O00I Ca04 O00A 51.84(7) 2_767 2_767 ?
O00O Ca04 C014 101.35(9) . 2_767 ?
O00Z Ca04 C014 84.69(12) . 2_767 ?
O00N Ca04 C014 81.65(9) . 2_767 ?
O007 Ca04 C014 94.64(8) . 2_767 ?
O006 Ca04 C014 177.50(8) 2_666 2_767 ?
O00I Ca04 C014 26.02(8) 2_767 2_767 ?
O00A Ca04 C014 26.01(8) 2_767 2_767 ?
O00O Ca04 Ca03 160.10(6) . 2_656 ?
O00Z Ca04 Ca03 89.61(8) . 2_656 ?
O00N Ca04 Ca03 90.05(6) . 2_656 ?
O007 Ca04 Ca03 35.78(5) . 2_656 ?
O006 Ca04 Ca03 119.00(6) 2_666 2_656 ?
O00I Ca04 Ca03 84.73(5) 2_767 2_656 ?
O00A Ca04 Ca03 32.93(5) 2_767 2_656 ?
C014 Ca04 Ca03 58.92(6) 2_767 2_656 ?
O00O Ca04 Ca02 53.53(6) . 2_767 ?
O00Z Ca04 Ca02 85.49(8) . 2_767 ?
O00N Ca04 Ca02 79.53(6) . 2_767 ?
O007 Ca04 Ca02 142.47(6) . 2_767 ?
O006 Ca04 Ca02 134.03(6) 2_666 2_767 ?
O00I Ca04 Ca02 22.63(5) 2_767 2_767 ?
O00A Ca04 Ca02 73.99(5) 2_767 2_767 ?
C014 Ca04 Ca02 47.97(6) 2_767 2_767 ?
Ca03 Ca04 Ca02 106.885(17) 2_656 2_767 ?
O00O Ca04 H00G 98.7 . . ?
O00Z Ca04 H00G 150.3 . . ?
O00N Ca04 H00G 17.3 . . ?
O007 Ca04 H00G 88.4 . . ?
O006 Ca04 H00G 112.9 2_666 . ?
O00I Ca04 H00G 72.4 2_767 . ?
O00A Ca04 H00G 68.2 2_767 . ?
C014 Ca04 H00G 65.6 2_767 . ?
Ca03 Ca04 H00G 76.4 2_656 . ?
Ca02 Ca04 H00G 74.1 2_767 . ?
O00O Ca04 H00H 72.4 . . ?
O00Z Ca04 H00H 151.9 . . ?
O00N Ca04 H00H 17.3 . . ?
O007 Ca04 H00H 110.7 . . ?
O006 Ca04 H00H 96.6 2_666 . ?
O00I Ca04 H00H 77.3 2_767 . ?
O00A Ca04 H00H 93.8 2_767 . ?
C014 Ca04 H00H 82.9 2_767 . ?
Ca03 Ca04 H00H 105.2 2_656 . ?
Ca02 Ca04 H00H 67.5 2_767 . ?
H00G Ca04 H00H 28.9 . . ?
O00O Ca04 H00K 98.6 . . ?
O00Z Ca04 H00K 17.4 . . ?
O00N Ca04 H00K 171.2 . . ?
O007 Ca04 H00K 79.7 . . ?
O006 Ca04 H00K 87.7 2_666 . ?
O00I Ca04 H00K 94.8 2_767 . ?
O00A Ca04 H00K 86.9 2_767 . ?
C014 Ca04 H00K 93.3 2_767 . ?
Ca03 Ca04 H00K 81.2 2_656 . ?
Ca02 Ca04 H00K 102.5 2_767 . ?
H00G Ca04 H00K 154.9 . . ?
H00H Ca04 H00K 169.2 . . ?
O00O Ca04 H00L 69.9 . . ?
O00Z Ca04 H00L 17.4 . . ?
O00N Ca04 H00L 158.2 . . ?
O007 Ca04 H00L 108.3 . . ?
O006 Ca04 H00L 86.8 2_666 . ?
O00I Ca04 H00L 84.1 2_767 . ?
O00A Ca04 H00L 101.2 2_767 . ?
C014 Ca04 H00L 95.2 2_767 . ?
Ca03 Ca04 H00L 106.9 2_656 . ?
Ca02 Ca04 H00L 82.3 2_767 . ?
H00G Ca04 H00L 156.0 . . ?
H00H Ca04 H00L 141.0 . . ?
H00K Ca04 H00L 29.0 . . ?
C015 O005 Ca01 121.29(18) . . ?
C015 O005 Ca01 121.13(18) . 2_656 ?
Ca01 O005 Ca01 105.90(8) . 2_656 ?
C011 O006 Ca04 137.0(2) . 2_666 ?
C00Y O007 Ca04 156.7(2) . . ?
C00Y O007 Ca03 90.67(18) . 2_656 ?
Ca04 O007 Ca03 111.52(8) . 2_656 ?
C016 O008 Ca02 122.02(18) . . ?
C016 O008 Ca02 121.17(19) . 2_767 ?
Ca02 O008 Ca02 106.63(8) . 2_767 ?
C01F O009 Ca01 124.07(19) . . ?
C014 O00A Ca03 159.5(2) . 1_666 ?
C014 O00A Ca04 89.73(18) . 2_767 ?
Ca03 O00A Ca04 110.62(9) 1_666 2_767 ?
C00Y O00B Ca01 125.45(19) . . ?
C00Y O00B Ca03 94.42(18) . 2_656 ?
Ca01 O00B Ca03 137.07(9) . 2_656 ?
C012 O00C Ca02 120.96(19) . . ?
C012 O00D Ca03 135.5(2) . 2_666 ?
C011 O00E Ca01 120.81(19) . . ?
C01D O00F Ca02 125.6(2) . . ?
C014 O00I Ca02 127.4(2) . . ?
C014 O00I Ca04 95.81(18) . 2_767 ?
Ca02 O00I Ca04 134.00(10) . 2_767 ?
Ca01 O00J H00A 109.5 . . ?
Ca01 O00J H00B 109.5 . . ?
H00A O00J H00B 104.5 . . ?
C015 O00K Ca03 153.0(2) . . ?
Ca03 O00L H00C 109.5 . . ?
Ca03 O00L H00D 109.3 . . ?
H00C O00L H00D 104.5 . . ?
Ca03 O00M H00E 109.6 . . ?
Ca03 O00M H00F 109.6 . . ?
H00E O00M H00F 104.4 . . ?
Ca04 O00N H00G 109.8 . . ?
Ca04 O00N H00H 109.7 . . ?
H00G O00N H00H 104.3 . . ?
C016 O00O Ca04 156.1(2) . . ?
H00M O00P H00N 104.5 . . ?
C01K N00Q C01B 109.9(2) . . ?
C01K N00Q C010 111.3(2) . . ?
C01B N00Q C010 111.0(2) . . ?
C01K N00Q Ca01 106.07(17) . . ?
C01B N00Q Ca01 107.45(18) . . ?
C010 N00Q Ca01 111.01(17) . . ?
C018 N00R C01L 109.6(2) . . ?
C018 N00R C013 111.6(2) . . ?
C01L N00R C013 111.6(2) . . ?
C018 N00R Ca02 107.67(17) . . ?
C01L N00R Ca02 106.12(17) . . ?
C013 N00R Ca02 110.03(17) . . ?
H00O O00S H00P 104.5 . . ?
H00Q O00T H00R 104.5 . . ?
C01H N00U C01G 109.2(2) . . ?
C01H N00U C01I 109.3(2) . . ?
C01G N00U C01I 110.6(2) . . ?
C01H N00U Ca01 109.91(17) . . ?
C01G N00U Ca01 103.31(17) . . ?
C01I N00U Ca01 114.35(17) . . ?
H00S O00V H00T 104.4 . . ?
C01A N00W C019 109.1(2) . . ?
C01A N00W C01J 109.5(2) . . ?
C019 N00W C01J 111.0(2) . . ?
C01A N00W Ca02 109.38(17) . . ?
C019 N00W Ca02 102.90(17) . . ?
C01J N00W Ca02 114.60(17) . . ?
Ca02 O00X H00I 115.7 . . ?
Ca02 O00X H00J 128.6 . . ?
H00I O00X H00J 104.5 . . ?
O007 C00Y O00B 121.7(3) . . ?
O007 C00Y C01B 119.9(3) . . ?
O00B C00Y C01B 118.4(3) . . ?
O007 C00Y Ca03 63.26(16) . 2_656 ?
O00B C00Y Ca03 59.41(15) . 2_656 ?
C01B C00Y Ca03 170.1(2) . 2_656 ?
Ca04 O00Z H00K 109.5 . . ?
Ca04 O00Z H00L 109.5 . . ?
H00K O00Z H00L 104.4 . . ?
N00Q C010 C01I 111.3(2) . . ?
N00Q C010 H01A 109.4 . . ?
C01I C010 H01A 109.4 . . ?
N00Q C010 H01B 109.4 . . ?
C01I C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
O006 C011 O00E 124.7(3) . . ?
O006 C011 C01G 118.0(3) . . ?
O00E C011 C01G 117.3(3) . . ?
O00C C012 O00D 125.1(3) . . ?
O00C C012 C019 117.2(3) . . ?
O00D C012 C019 117.6(3) . . ?
N00R C013 C01J 111.4(2) . . ?
N00R C013 H01C 109.4 . . ?
C01J C013 H01C 109.4 . . ?
N00R C013 H01D 109.4 . . ?
C01J C013 H01D 109.4 . . ?
H01C C013 H01D 108.0 . . ?
O00A C014 O00I 121.7(3) . . ?
O00A C014 C018 120.2(3) . . ?
O00I C014 C018 118.1(3) . . ?
O00A C014 Ca04 64.26(16) . 2_767 ?
O00I C014 Ca04 58.16(16) . 2_767 ?
C018 C014 Ca04 170.8(2) . 2_767 ?
O00K C015 O005 125.3(3) . . ?
O00K C015 C01H 115.1(3) . . ?
O005 C015 C01H 119.5(3) . . ?
O00O C016 O008 125.4(3) . . ?
O00O C016 C01A 115.4(3) . . ?
O008 C016 C01A 119.1(3) . . ?
H01Y O017 H 109.5 . . ?
N00R C018 C014 109.7(2) . . ?
N00R C018 H01E 109.7 . . ?
C014 C018 H01E 109.7 . . ?
N00R C018 H01F 109.7 . . ?
C014 C018 H01F 109.7 . . ?
H01E C018 H01F 108.2 . . ?
N00W C019 C012 114.0(2) . . ?
N00W C019 H01G 108.7 . . ?
C012 C019 H01G 108.7 . . ?
N00W C019 H01H 108.7 . . ?
C012 C019 H01H 108.7 . . ?
H01G C019 H01H 107.6 . . ?
N00W C01A C016 114.0(2) . . ?
N00W C01A H01I 108.7 . . ?
C016 C01A H01I 108.7 . . ?
N00W C01A H01J 108.7 . . ?
C016 C01A H01J 108.7 . . ?
H01I C01A H01J 107.6 . . ?
N00Q C01B C00Y 110.1(2) . . ?
N00Q C01B H01K 109.6 . . ?
C00Y C01B H01K 109.6 . . ?
N00Q C01B H01L 109.6 . . ?
C00Y C01B H01L 109.6 . . ?
H01K C01B H01L 108.2 . . ?
O00F C01D O00G 124.8(3) . . ?
O00F C01D C01L 118.1(3) . . ?
O00G C01D C01L 117.0(3) . . ?
H01Z O01E HA 104.5 . . ?
O009 C01F O00H 123.9(3) . . ?
O009 C01F C01K 118.1(3) . . ?
O00H C01F C01K 118.0(3) . . ?
O009 C01F Ca01 37.17(14) . . ?
O00H C01F Ca01 158.2(2) . . ?
C01K C01F Ca01 82.39(17) . . ?
N00U C01G C011 113.0(2) . . ?
N00U C01G H01M 109.0 . . ?
C011 C01G H01M 109.0 . . ?
N00U C01G H01N 109.0 . . ?
C011 C01G H01N 109.0 . . ?
H01M C01G H01N 107.8 . . ?
N00U C01H C015 114.1(2) . . ?
N00U C01H H01O 108.7 . . ?
C015 C01H H01O 108.7 . . ?
N00U C01H H01P 108.7 . . ?
C015 C01H H01P 108.7 . . ?
H01O C01H H01P 107.6 . . ?
N00U C01I C010 112.4(2) . . ?
N00U C01I H01Q 109.1 . . ?
C010 C01I H01Q 109.1 . . ?
N00U C01I H01R 109.1 . . ?
C010 C01I H01R 109.1 . . ?
H01Q C01I H01R 107.9 . . ?
N00W C01J C013 112.7(2) . . ?
N00W C01J H01S 109.1 . . ?
C013 C01J H01S 109.1 . . ?
N00W C01J H01T 109.1 . . ?
C013 C01J H01T 109.1 . . ?
H01S C01J H01T 107.8 . . ?
N00Q C01K C01F 113.6(2) . . ?
N00Q C01K H01U 108.8 . . ?
C01F C01K H01U 108.8 . . ?
N00Q C01K H01V 108.8 . . ?
C01F C01K H01V 108.8 . . ?
H01U C01K H01V 107.7 . . ?
N00R C01L C01D 114.1(2) . . ?
N00R C01L H01W 108.7 . . ?
C01D C01L H01W 108.7 . . ?
N00R C01L H01X 108.7 . . ?
C01D C01L H01X 108.7 . . ?
H01W C01L H01X 107.6 . . ?
 
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
Ca04 O007 C00Y O00B -173.7(4) . . . . ?
Ca03 O007 C00Y O00B -11.1(3) 2_656 . . . ?
Ca04 O007 C00Y C01B 6.8(7) . . . . ?
Ca03 O007 C00Y C01B 169.3(3) 2_656 . . . ?
Ca04 O007 C00Y Ca03 -162.5(5) . . . 2_656 ?
Ca01 O00B C00Y O007 174.6(2) . . . . ?
Ca03 O00B C00Y O007 11.6(3) 2_656 . . . ?
Ca01 O00B C00Y C01B -5.8(4) . . . . ?
Ca03 O00B C00Y C01B -168.9(2) 2_656 . . . ?
Ca01 O00B C00Y Ca03 163.0(2) . . . 2_656 ?
C01K N00Q C010 C01I -71.4(3) . . . . ?
C01B N00Q C010 C01I 165.9(2) . . . . ?
Ca01 N00Q C010 C01I 46.5(3) . . . . ?
Ca04 O006 C011 O00E -156.6(2) 2_666 . . . ?
Ca04 O006 C011 C01G 25.4(4) 2_666 . . . ?
Ca01 O00E C011 O006 172.4(2) . . . . ?
Ca01 O00E C011 C01G -9.6(3) . . . . ?
Ca02 O00C C012 O00D 178.2(2) . . . . ?
Ca02 O00C C012 C019 -4.4(3) . . . . ?
Ca03 O00D C012 O00C -150.5(2) 2_666 . . . ?
Ca03 O00D C012 C019 32.1(4) 2_666 . . . ?
C018 N00R C013 C01J 165.3(2) . . . . ?
C01L N00R C013 C01J -71.7(3) . . . . ?
Ca02 N00R C013 C01J 45.8(3) . . . . ?
Ca03 O00A C014 O00I 177.0(4) 1_666 . . . ?
Ca04 O00A C014 O00I -9.7(3) 2_767 . . . ?
Ca03 O00A C014 C018 -2.4(8) 1_666 . . . ?
Ca04 O00A C014 C018 170.9(3) 2_767 . . . ?
Ca03 O00A C014 Ca04 -173.3(6) 1_666 . . 2_767 ?
Ca02 O00I C014 O00A 173.4(2) . . . . ?
Ca04 O00I C014 O00A 10.3(3) 2_767 . . . ?
Ca02 O00I C014 C018 -7.2(4) . . . . ?
Ca04 O00I C014 C018 -170.3(2) 2_767 . . . ?
Ca02 O00I C014 Ca04 163.1(2) . . . 2_767 ?
Ca03 O00K C015 O005 -34.8(6) . . . . ?
Ca03 O00K C015 C01H 148.2(3) . . . . ?
Ca01 O005 C015 O00K -174.0(2) . . . . ?
Ca01 O005 C015 O00K -36.1(4) 2_656 . . . ?
Ca01 O005 C015 C01H 2.9(4) . . . . ?
Ca01 O005 C015 C01H 140.8(2) 2_656 . . . ?
Ca04 O00O C016 O008 -29.6(8) . . . . ?
Ca04 O00O C016 C01A 153.2(4) . . . . ?
Ca02 O008 C016 O00O -174.8(2) . . . . ?
Ca02 O008 C016 O00O -34.2(4) 2_767 . . . ?
Ca02 O008 C016 C01A 2.3(4) . . . . ?
Ca02 O008 C016 C01A 142.9(2) 2_767 . . . ?
C01L N00R C018 C014 76.6(3) . . . . ?
C013 N00R C018 C014 -159.3(2) . . . . ?
Ca02 N00R C018 C014 -38.5(3) . . . . ?
O00A C014 C018 N00R -146.8(3) . . . . ?
O00I C014 C018 N00R 33.7(4) . . . . ?
C01A N00W C019 C012 -159.8(2) . . . . ?
C01J N00W C019 C012 79.3(3) . . . . ?
Ca02 N00W C019 C012 -43.7(3) . . . . ?
O00C C012 C019 N00W 36.6(4) . . . . ?
O00D C012 C019 N00W -145.8(3) . . . . ?
C019 N00W C01A C016 79.6(3) . . . . ?
C01J N00W C01A C016 -158.7(2) . . . . ?
Ca02 N00W C01A C016 -32.3(3) . . . . ?
O00O C016 C01A N00W -160.2(3) . . . . ?
O008 C016 C01A N00W 22.4(4) . . . . ?
C01K N00Q C01B C00Y 75.7(3) . . . . ?
C010 N00Q C01B C00Y -160.8(2) . . . . ?
Ca01 N00Q C01B C00Y -39.3(3) . . . . ?
O007 C00Y C01B N00Q -147.1(3) . . . . ?
O00B C00Y C01B N00Q 33.3(4) . . . . ?
Ca02 O00F C01D O00G 167.8(2) . . . . ?
Ca02 O00F C01D C01L -15.1(4) . . . . ?
Ca01 O009 C01F O00H 164.9(2) . . . . ?
Ca01 O009 C01F C01K -17.7(4) . . . . ?
C01H N00U C01G C011 -161.8(2) . . . . ?
C01I N00U C01G C011 77.9(3) . . . . ?
Ca01 N00U C01G C011 -44.8(3) . . . . ?
O006 C011 C01G N00U -141.1(3) . . . . ?
O00E C011 C01G N00U 40.7(4) . . . . ?
C01G N00U C01H C015 80.1(3) . . . . ?
C01I N00U C01H C015 -158.8(2) . . . . ?
Ca01 N00U C01H C015 -32.5(3) . . . . ?
O00K C015 C01H N00U -160.9(3) . . . . ?
O005 C015 C01H N00U 21.9(4) . . . . ?
C01H N00U C01I C010 159.9(2) . . . . ?
C01G N00U C01I C010 -79.9(3) . . . . ?
Ca01 N00U C01I C010 36.2(3) . . . . ?
N00Q C010 C01I N00U -56.5(3) . . . . ?
C01A N00W C01J C013 161.7(2) . . . . ?
C019 N00W C01J C013 -77.7(3) . . . . ?
Ca02 N00W C01J C013 38.3(3) . . . . ?
N00R C013 C01J N00W -58.0(3) . . . . ?
C01B N00Q C01K C01F -148.8(3) . . . . ?
C010 N00Q C01K C01F 87.9(3) . . . . ?
Ca01 N00Q C01K C01F -32.9(3) . . . . ?
O009 C01F C01K N00Q 36.5(4) . . . . ?
O00H C01F C01K N00Q -145.9(3) . . . . ?
Ca01 C01F C01K N00Q 25.8(2) . . . . ?
C018 N00R C01L C01D -147.7(3) . . . . ?
C013 N00R C01L C01D 88.1(3) . . . . ?
Ca02 N00R C01L C01D -31.7(3) . . . . ?
O00F C01D C01L N00R 34.0(4) . . . . ?
O00G C01D C01L N00R -148.6(3) . . . . ?
 
_refine_diff_density_max    1.782
_refine_diff_density_min   -0.612
_refine_diff_density_rms    0.088



