#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:46 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301074 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063822.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_7063822
loop_
_publ_author_name
'Paik, Somnath'
'Ray, Manabendra'
_publ_section_title
;
 Visual detection of Hg2+ without interference by alkali and alkaline
 earth metal ions using an iron(iii) complex in a hetero-bimetallic
 environment
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9980
_journal_page_last               9989
_journal_paper_doi               10.1039/D5NJ00233H
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_compound_source        'Laboratory Synthesized'
_chemical_formula_moiety         '(C76 H72 Ca Fe2 N8 O16), 2.5(C3 H7 N O), 4(O)'
_chemical_formula_sum            'C83.5 H89.5 Ca Fe2 N10.5 O22.5'
_chemical_formula_weight         1751.93
_chemical_name_common            CalciumComplex
_chemical_name_systematic        'Inorganic Complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2m3q3l
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.065(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.397(3)
_cell_length_b                   14.023(4)
_cell_length_c                   25.188(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.22
_cell_volume                     4659(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CSD Mercury'
_computing_publication_material  'CSD Encifer'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.995
_diffrn_reflns_theta_max         19.995
_diffrn_reflns_theta_min         1.871
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       Block
_exptl_crystal_F_000             1832
_exptl_crystal_recrystallization_method
'Slow evaporation of complex solution in MeOH-DMF mixed solvent'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=exp[3.0000(sinθ/λ)²)]/[σ²(Fo²)+
(0.0894P)²+4.0411P+0.0400] where P=(0.1000Fo²+0.9000Fc²)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7039
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00233h2.cif
_cod_data_source_block           Calcium_Structure_Complex_4
_cod_depositor_comments
'Adding full bibliography for 7063821--7063824.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C83.50 H89.50 Ca Fe2 N10.50 O22.50'
_cod_database_code               7063822
_shelx_shelxl_version_number     2019/3
_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   0.945
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81291(13) 0.18208(13) 0.39399(7) 0.0376(5) Uani 1 1 d . . . . .
Fe2 Fe 0.53211(13) 0.50598(13) 0.20360(7) 0.0392(6) Uani 1 1 d . . . . .
Ca1 Ca 0.6768(2) 0.3472(2) 0.29871(11) 0.0375(7) Uani 1 1 d . . . . .
O2B O 0.9152(7) 0.2618(7) 0.4385(4) 0.047(2) Uani 1 1 d . . . . .
O2A O 0.7481(7) 0.0589(7) 0.3752(4) 0.050(2) Uani 1 1 d . . . . .
O1A O 0.8200(6) 0.2409(6) 0.3227(3) 0.040(2) Uani 1 1 d . . . . .
O2E O 0.4686(7) 0.5891(8) 0.2527(3) 0.049(2) Uani 1 1 d . . . . .
O1B O 0.6892(6) 0.2614(7) 0.3844(3) 0.047(2) Uani 1 1 d . . . . .
O1E O 0.6707(6) 0.4942(7) 0.2444(3) 0.044(2) Uani 1 1 d . . . . .
O3E O 0.8102(7) 0.4652(7) 0.3284(4) 0.051(3) Uani 1 1 d . . . . .
O3A O 0.7547(8) 0.2884(7) 0.2236(3) 0.057(3) Uani 1 1 d . . . . .
O3F O 0.5676(7) 0.2110(6) 0.2678(4) 0.053(3) Uani 1 1 d . . . . .
O1F O 0.5164(6) 0.3851(6) 0.2418(4) 0.044(2) Uani 1 1 d . . . . .
N1B N 0.7875(7) 0.1492(7) 0.4756(4) 0.038(3) Uani 1 1 d . . . . .
H1B H 0.815534 0.085402 0.484302 0.045 Uiso 1 1 calc R U . . .
O4E O 0.4667(8) 0.7266(7) 0.2952(4) 0.060(3) Uani 1 1 d . . . . .
O3B O 0.6109(7) 0.4334(7) 0.3714(4) 0.053(3) Uani 1 1 d . . . . .
N1A N 0.9397(8) 0.0934(8) 0.3802(4) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.972338 0.070610 0.415752 0.047 Uiso 1 1 calc R U . . .
O2F O 0.5630(7) 0.4626(7) 0.1326(4) 0.054(3) Uani 1 1 d . . . . .
O4A O 0.7528(7) -0.0830(8) 0.3368(4) 0.066(3) Uani 1 1 d . . . . .
O3X O 0.0373(8) 0.5041(8) 0.5062(4) 0.071(3) Uani 1 1 d G . . . .
O4B O 0.9899(8) 0.3142(7) 0.5183(4) 0.061(3) Uani 1 1 d . . . . .
N1E N 0.5717(8) 0.6495(7) 0.1795(4) 0.041(3) Uani 1 1 d . . . . .
H1E H 0.527053 0.663105 0.145246 0.049 Uiso 1 1 calc R U . . .
C18B C 0.9236(10) 0.2667(10) 0.4902(7) 0.043(4) Uani 1 1 d . . . . .
N1F N 0.3812(8) 0.4822(9) 0.1560(4) 0.048(3) Uani 1 1 d . . . . .
H1F H 0.353853 0.544462 0.143199 0.058 Uiso 1 1 calc R U . . .
O4F O 0.5121(8) 0.4023(10) 0.0511(4) 0.083(4) Uani 1 1 d . . . . .
N2B N 0.6825(9) 0.1332(10) 0.6509(5) 0.059(4) Uani 1 1 d . . . . .
H2B H 0.635867 0.153027 0.667742 0.071 Uiso 1 1 calc R U . . .
C18A C 0.7940(11) -0.0077(12) 0.3544(6) 0.047(4) Uani 1 1 d . . . . .
C18E C 0.4901(10) 0.6786(12) 0.2576(6) 0.045(4) Uani 1 1 d . . . . .
C8B C 0.8452(9) 0.2162(9) 0.5166(5) 0.039(4) Uani 1 1 d . . . . .
H8B H 0.796674 0.265240 0.523105 0.047 Uiso 1 1 calc R U . . .
C10A C 1.0755(11) -0.0740(10) 0.3549(6) 0.051(4) Uani 1 1 d . . . . .
C10B C 0.8088(10) 0.1387(10) 0.6014(5) 0.044(4) Uani 1 1 d . . . . .
C6A C 0.9788(10) 0.1820(10) 0.3024(5) 0.042(3) Uani 1 1 d . . . . .
C11B C 0.7825(11) 0.0394(11) 0.6109(5) 0.046(4) Uani 1 1 d . . . . .
N2A N 1.2441(10) -0.0498(9) 0.3705(7) 0.069(4) Uani 1 1 d . . . . .
H2A H 1.304591 -0.037469 0.386889 0.083 Uiso 1 1 calc R U . . .
C11A C 1.1131(11) -0.0808(11) 0.3067(6) 0.048(4) Uani 1 1 d . . . . .
N2E N 0.5632(11) 0.9014(10) 0.0666(5) 0.072(4) Uani 1 1 d . . . . .
H2E H 0.551139 0.909547 0.032232 0.087 Uiso 1 1 calc R U . . .
C8A C 0.9046(9) 0.0096(10) 0.3495(5) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.905706 0.024326 0.311585 0.045 Uiso 1 1 calc R U . . .
O4X O 0.5457(9) 0.9032(9) 0.3381(6) 0.109(5) Uani 1 1 d G . . . .
C1A C 0.8844(10) 0.2252(9) 0.2886(6) 0.039(3) Uani 1 1 d . . . . .
C11E C 0.6342(12) 0.9068(10) 0.1539(6) 0.045(4) Uani 1 1 d . . . . .
C9B C 0.8877(9) 0.1740(11) 0.5714(5) 0.043(4) Uani 1 1 d . . . . .
H9B1 H 0.932426 0.121524 0.566491 0.051 Uiso 1 1 calc R U . . .
H9B2 H 0.927972 0.222118 0.592993 0.051 Uiso 1 1 calc R U . . .
C16B C 0.7045(11) 0.0396(12) 0.6422(5) 0.048(4) Uani 1 1 d . . . . .
C7B C 0.6774(10) 0.1428(11) 0.4762(5) 0.048(4) Uani 1 1 d . . . . .
H7B1 H 0.666694 0.116817 0.510400 0.058 Uiso 1 1 calc R U . . .
H7B2 H 0.646143 0.099989 0.447817 0.058 Uiso 1 1 calc R U . . .
C7E C 0.6757(10) 0.6499(10) 0.1682(5) 0.045(4) Uani 1 1 d . . . . .
H7E1 H 0.688602 0.710342 0.152016 0.054 Uiso 1 1 calc R U . . .
H7E2 H 0.682489 0.599774 0.142536 0.054 Uiso 1 1 calc R U . . .
C17B C 0.7475(11) 0.1903(12) 0.6283(5) 0.054(4) Uani 1 1 d . . . . .
H17B H 0.749281 0.256419 0.631129 0.065 Uiso 1 1 calc R U . . .
C1F C 0.4417(10) 0.3204(10) 0.2331(5) 0.036(3) Uani 1 1 d . . . . .
C13B C 0.7764(15) -0.1315(11) 0.6128(7) 0.069(5) Uani 1 1 d . . . . .
H13B H 0.800279 -0.190649 0.603941 0.083 Uiso 1 1 calc R U . . .
C7A C 1.0165(9) 0.1526(10) 0.3596(5) 0.045(4) Uani 1 1 d . . . . .
H7A1 H 1.078852 0.116528 0.361494 0.054 Uiso 1 1 calc R U . . .
H7A2 H 1.031185 0.208924 0.381927 0.054 Uiso 1 1 calc R U . . .
C6E C 0.7537(10) 0.6347(10) 0.2189(6) 0.042(4) Uani 1 1 d . . . . .
C16A C 1.2158(13) -0.0668(9) 0.3177(7) 0.049(4) Uani 1 1 d . . . . .
C12B C 0.8163(11) -0.0518(12) 0.5961(6) 0.055(4) Uani 1 1 d . . . . .
H12B H 0.866286 -0.055804 0.574790 0.066 Uiso 1 1 calc R U . . .
C1E C 0.7467(10) 0.5578(10) 0.2522(6) 0.041(4) Uani 1 1 d . . . . .
C5E C 0.8345(12) 0.6982(11) 0.2325(7) 0.057(4) Uani 1 1 d . . . . .
H5E H 0.838983 0.750190 0.210146 0.069 Uiso 1 1 calc R U . . .
C1B C 0.6375(10) 0.2948(13) 0.4224(5) 0.048(4) Uani 1 1 d . . . . .
O5 O 0.4512(10) 0.0347(11) 0.3926(6) 0.117(5) Uani 1 1 d G . . . .
C2F C 0.4647(10) 0.2282(12) 0.2465(6) 0.046(4) Uani 1 1 d . . . . .
C2A C 0.8504(11) 0.2498(10) 0.2342(6) 0.047(4) Uani 1 1 d . . . . .
C3E C 0.9006(11) 0.6105(11) 0.3094(7) 0.058(4) Uani 1 1 d . . . . .
H3E H 0.950135 0.602421 0.339851 0.069 Uiso 1 1 calc R U . . .
C12E C 0.7089(12) 0.9369(11) 0.1968(5) 0.049(4) Uani 1 1 d . . . . .
H12E H 0.704525 0.919892 0.231967 0.059 Uiso 1 1 calc R U . . .
C18F C 0.4937(12) 0.4305(11) 0.0959(7) 0.054(4) Uani 1 1 d . . . . .
C6B C 0.6286(10) 0.2386(11) 0.4679(6) 0.047(4) Uani 1 1 d . . . . .
C10F C 0.2012(15) 0.4301(18) 0.0623(6) 0.079(6) Uani 1 1 d . . . . .
C7F C 0.3129(10) 0.4419(11) 0.1914(6) 0.051(4) Uani 1 1 d . . . . .
H7F1 H 0.243722 0.442889 0.171909 0.061 Uiso 1 1 calc R U . . .
H7F2 H 0.315921 0.482358 0.222864 0.061 Uiso 1 1 calc R U . . .
C6F C 0.3400(10) 0.3413(11) 0.2096(5) 0.044(4) Uani 1 1 d . . . . .
C14B C 0.6997(14) -0.1268(13) 0.6432(7) 0.071(5) Uani 1 1 d . . . . .
H14B H 0.672094 -0.183362 0.653334 0.085 Uiso 1 1 calc R U . . .
C15B C 0.6639(12) -0.0446(14) 0.6585(6) 0.064(5) Uani 1 1 d . . . . .
H15B H 0.613224 -0.043494 0.679435 0.077 Uiso 1 1 calc R U . . .
C8E C 0.5501(10) 0.7223(10) 0.2177(5) 0.041(4) Uani 1 1 d . . . . .
H8E H 0.615430 0.742788 0.238418 0.049 Uiso 1 1 calc R U . . .
C5F C 0.2715(11) 0.2679(14) 0.2025(6) 0.058(4) Uani 1 1 d . . . . .
H5F H 0.204864 0.281186 0.186762 0.070 Uiso 1 1 calc R U . . .
C17E C 0.5026(11) 0.8533(12) 0.0951(6) 0.057(4) Uani 1 1 d . . . . .
H17E H 0.442289 0.823143 0.080413 0.068 Uiso 1 1 calc R U . . .
C2E C 0.8248(11) 0.5459(11) 0.2987(6) 0.047(4) Uani 1 1 d . . . . .
C17A C 1.1588(14) -0.0557(12) 0.3936(7) 0.067(5) Uani 1 1 d . . . . .
H17A H 1.157641 -0.048245 0.430168 0.081 Uiso 1 1 calc R U . . .
C5A C 1.0371(11) 0.1672(11) 0.2630(6) 0.057(4) Uani 1 1 d . . . . .
H5A H 1.100713 0.139128 0.272296 0.069 Uiso 1 1 calc R U . . .
C9A C 0.9674(10) -0.0808(11) 0.3631(6) 0.055(4) Uani 1 1 d . . . . .
H9A1 H 0.967001 -0.097135 0.400510 0.066 Uiso 1 1 calc R U . . .
H9A2 H 0.934800 -0.132560 0.341076 0.066 Uiso 1 1 calc R U . . .
C9F C 0.3070(13) 0.4447(14) 0.0565(6) 0.078(5) Uani 1 1 d . . . . .
H9F1 H 0.314843 0.510415 0.045927 0.093 Uiso 1 1 calc R U . . .
H9F2 H 0.321085 0.404561 0.027324 0.093 Uiso 1 1 calc R U . . .
O1X O 0.8569(14) 0.5948(14) 0.4986(8) 0.141(7) Uani 1 1 d . . . . .
C2B C 0.5986(10) 0.3861(14) 0.4171(6) 0.055(5) Uani 1 1 d . . . . .
C10E C 0.5435(12) 0.8559(11) 0.1487(6) 0.054(4) Uani 1 1 d . . . . .
C5B C 0.5785(12) 0.2792(14) 0.5056(6) 0.065(5) Uani 1 1 d . . . . .
H5B H 0.571254 0.243935 0.535965 0.078 Uiso 1 1 calc R U . . .
N1X N 0.7455(16) 0.7081(15) 0.4821(8) 0.105(6) Uani 1 1 d . . . . .
C4E C 0.9062(12) 0.6871(12) 0.2767(7) 0.061(4) Uani 1 1 d . . . . .
H4E H 0.958791 0.730889 0.284797 0.073 Uiso 1 1 calc R U . . .
C16E C 0.6480(12) 0.9358(12) 0.1012(6) 0.055(4) Uani 1 1 d . . . . .
C13A C 1.1297(17) -0.1024(15) 0.2144(7) 0.089(6) Uani 1 1 d . . . . .
H13A H 1.102146 -0.113044 0.178358 0.107 Uiso 1 1 calc R U . . .
C12A C 1.0668(12) -0.0998(11) 0.2526(7) 0.062(4) Uani 1 1 d . . . . .
H12A H 0.997391 -0.110018 0.243235 0.074 Uiso 1 1 calc R U . . .
C14E C 0.7958(14) 1.0185(13) 0.1337(7) 0.075(5) Uani 1 1 d . . . . .
H14E H 0.849353 1.057001 0.127994 0.089 Uiso 1 1 calc R U . . .
C19B C 0.6029(13) 0.5372(10) 0.3728(6) 0.064(5) Uani 1 1 d . . . . .
H19A H 0.612721 0.563142 0.338808 0.096 Uiso 1 1 calc R U . . .
H19B H 0.536925 0.554769 0.379474 0.096 Uiso 1 1 calc R U . . .
H19C H 0.653749 0.562054 0.401031 0.096 Uiso 1 1 calc R U . . .
C3F C 0.3931(13) 0.1559(12) 0.2409(6) 0.067(5) Uani 1 1 d . . . . .
H3F H 0.410757 0.094465 0.252873 0.080 Uiso 1 1 calc R U . . .
C4B C 0.5392(12) 0.3693(15) 0.5001(7) 0.076(5) Uani 1 1 d . . . . .
H4B H 0.507954 0.395667 0.526879 0.091 Uiso 1 1 calc R U . . .
C4F C 0.2958(13) 0.1773(13) 0.2173(7) 0.073(5) Uani 1 1 d . . . . .
H4F H 0.246844 0.129656 0.211478 0.088 Uiso 1 1 calc R U . . .
C3B C 0.5468(12) 0.4211(14) 0.4535(7) 0.073(5) Uani 1 1 d . . . . .
H3B H 0.515513 0.480369 0.447745 0.087 Uiso 1 1 calc R U . . .
C8F C 0.3891(10) 0.4234(12) 0.1079(5) 0.053(4) Uani 1 1 d . . . . .
H8F H 0.379456 0.356912 0.117870 0.063 Uiso 1 1 calc R U . . .
C13E C 0.7880(13) 0.9909(13) 0.1867(7) 0.069(5) Uani 1 1 d . . . . .
H13E H 0.837689 1.010042 0.215248 0.083 Uiso 1 1 calc R U . . .
C4A C 1.0021(13) 0.1936(13) 0.2094(7) 0.063(5) Uani 1 1 d . . . . .
H4A H 1.041811 0.183695 0.183119 0.076 Uiso 1 1 calc R U . . .
C1X C 0.829(2) 0.668(2) 0.4761(10) 0.106(7) Uani 1 1 d . . . . .
H1X H 0.868638 0.696060 0.453716 0.128 Uiso 1 1 calc R U . . .
C15E C 0.7273(14) 0.9900(12) 0.0917(6) 0.068(5) Uani 1 1 d . . . . .
H15E H 0.733686 1.006791 0.056735 0.081 Uiso 1 1 calc R U . . .
N2F N 0.0434(19) 0.458(2) 0.0681(8) 0.134(8) Uani 1 1 d . . . . .
H2F H -0.010244 0.490671 0.070394 0.161 Uiso 1 1 calc R U . . .
C19F C 0.6030(12) 0.1140(11) 0.2653(7) 0.076(5) Uani 1 1 d . . . . .
H50 H 0.673687 0.110869 0.280836 0.113 Uiso 1 1 calc R U . . .
H51 H 0.565203 0.073011 0.284963 0.113 Uiso 1 1 calc R U . . .
H52 H 0.593816 0.093712 0.228324 0.113 Uiso 1 1 calc R U . . .
C15A C 1.2776(15) -0.0723(13) 0.2798(10) 0.082(6) Uani 1 1 d . . . . .
H15A H 1.347394 -0.064472 0.289093 0.098 Uiso 1 1 calc R U . . .
C16F C 0.0468(16) 0.361(2) 0.0659(6) 0.089(5) Uani 1 1 d . U . . .
C19A C 0.7020(17) 0.2833(18) 0.1695(6) 0.121(9) Uani 1 1 d . . . . .
H19D H 0.636479 0.312383 0.167197 0.182 Uiso 1 1 calc R U . . .
H19E H 0.739906 0.316212 0.146225 0.182 Uiso 1 1 calc R U . . .
H19F H 0.693851 0.217665 0.158736 0.182 Uiso 1 1 calc R U . . .
C11F C 0.1468(15) 0.3389(18) 0.0606(5) 0.082(5) Uani 1 1 d . U . . .
C3A C 0.9093(12) 0.2341(11) 0.1968(6) 0.055(4) Uani 1 1 d . . . . .
H3A H 0.885356 0.251484 0.161179 0.066 Uiso 1 1 calc R U . . .
C2X C 0.6821(18) 0.6666(19) 0.5185(9) 0.129(8) Uani 1 1 d . . . . .
H2X1 H 0.623000 0.705590 0.518165 0.194 Uiso 1 1 calc R U . . .
H2X2 H 0.661671 0.603426 0.506643 0.194 Uiso 1 1 calc R U . . .
H2X3 H 0.720183 0.663935 0.554507 0.194 Uiso 1 1 calc R U . . .
C9E C 0.4965(12) 0.8112(11) 0.1927(6) 0.060(4) Uani 1 1 d . . . . .
H9E1 H 0.426740 0.794968 0.178141 0.072 Uiso 1 1 calc R U . . .
H9E2 H 0.495594 0.858116 0.220932 0.072 Uiso 1 1 calc R U . . .
O2X O -0.0727(18) 0.5576(17) 0.1439(8) 0.193(11) Uani 1 1 d . . . . .
C14A C 1.2336(17) -0.0892(15) 0.2295(11) 0.098(7) Uani 1 1 d . . . . .
H14A H 1.274052 -0.092386 0.203048 0.117 Uiso 1 1 calc R U . . .
C19E C 0.8761(13) 0.4553(14) 0.3787(7) 0.091(6) Uani 1 1 d . . . . .
H19G H 0.859907 0.397701 0.396002 0.137 Uiso 1 1 calc R U . . .
H19H H 0.944969 0.452498 0.372946 0.137 Uiso 1 1 calc R U . . .
H19I H 0.867900 0.508951 0.401237 0.137 Uiso 1 1 calc R U . . .
C17F C 0.133(2) 0.496(2) 0.0663(8) 0.109(7) Uani 1 1 d . . . . .
H17F H 0.145819 0.561204 0.067744 0.131 Uiso 1 1 calc R U . . .
N2X N 0.0408(16) 0.5168(16) 0.2170(8) 0.121(6) Uani 1 1 d D U . . .
C14F C 0.001(3) 0.202(3) 0.0596(10) 0.158(10) Uani 1 1 d . U . . .
H14F H -0.046760 0.153464 0.058652 0.189 Uiso 1 1 calc R U . . .
C12F C 0.177(2) 0.247(2) 0.0552(9) 0.126(7) Uani 1 1 d . U . . .
H12F H 0.243470 0.230695 0.051846 0.151 Uiso 1 1 calc R U . . .
C4X C -0.0444(19) 0.506(2) 0.1803(11) 0.138(9) Uani 1 1 d D U . . .
H4X H -0.084228 0.452434 0.183838 0.166 Uiso 1 1 calc R U . . .
C13F C 0.102(3) 0.179(3) 0.0550(10) 0.165(9) Uani 1 1 d . U . . .
H13F H 0.118444 0.115334 0.051736 0.198 Uiso 1 1 calc R U . . .
C15F C -0.025(2) 0.294(2) 0.0654(8) 0.134(8) Uani 1 1 d . U . . .
H15F H -0.090387 0.310859 0.068886 0.161 Uiso 1 1 calc R U . . .
C3X C 0.706(2) 0.798(3) 0.4570(12) 0.175(13) Uani 1 1 d . . . . .
H3X1 H 0.642723 0.812515 0.467783 0.262 Uiso 1 1 calc R U . . .
H3X2 H 0.753807 0.848016 0.468162 0.262 Uiso 1 1 calc R U . . .
H3X3 H 0.696222 0.791323 0.418447 0.262 Uiso 1 1 calc R U . . .
C6X C 0.0679(18) 0.4514(19) 0.2602(9) 0.127(9) Uani 1 1 d . . . . .
H6X1 H 0.130631 0.471140 0.281969 0.191 Uiso 1 1 calc R U . . .
H6X2 H 0.015657 0.450124 0.281843 0.191 Uiso 1 1 calc R U . . .
H6X3 H 0.075843 0.388911 0.245978 0.191 Uiso 1 1 calc R U . . .
N50 N -0.023(2) 0.813(3) 0.0810(13) 0.100(10) Uiso 0.5 1 d D U P . .
C7X C 0.046(3) 0.755(4) 0.0835(18) 0.110(14) Uiso 0.5 1 d D U P . .
H7X H 0.028145 0.692730 0.089854 0.132 Uiso 0.5 1 calc R U P . .
C5X C 0.102(2) 0.603(2) 0.2160(14) 0.174(12) Uani 1 1 d D U . . .
H5X1 H 0.159957 0.599718 0.244549 0.260 Uiso 1 1 calc R U . . .
H5X2 H 0.124976 0.606888 0.181950 0.260 Uiso 1 1 calc R U . . .
H5X3 H 0.062366 0.657814 0.220793 0.260 Uiso 1 1 calc R U . . .
O O 0.3270(17) 0.6698(19) 0.1108(10) 0.212(9) Uiso 1 1 d . . . . .
C50 C 0.010(3) 0.910(3) 0.0687(19) 0.120(15) Uiso 0.5 1 d . . P . .
H50A H -0.046218 0.952899 0.067153 0.180 Uiso 0.5 1 calc R U P . .
H50B H 0.064307 0.929783 0.096346 0.180 Uiso 0.5 1 calc R U P . .
H50C H 0.032223 0.909081 0.034555 0.180 Uiso 0.5 1 calc R U P . .
O52 O 0.134(3) 0.766(2) 0.0790(13) 0.130(10) Uiso 0.5 1 d D U P . .
C55 C -0.122(3) 0.786(4) 0.090(2) 0.133(17) Uiso 0.5 1 d D U P . .
H55A H -0.165154 0.840732 0.086363 0.199 Uiso 0.5 1 calc R U P . .
H55B H -0.149167 0.738711 0.063815 0.199 Uiso 0.5 1 calc R U P . .
H55C H -0.116690 0.759848 0.125535 0.199 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O2A Fe1 O2B 151.5(4) . . ?
O2A Fe1 O1B 98.0(4) . . ?
O2B Fe1 O1B 103.7(4) . . ?
O2A Fe1 O1A 103.7(4) . . ?
O2B Fe1 O1A 98.1(4) . . ?
O1B Fe1 O1A 80.1(4) . . ?
O2A Fe1 N1A 77.5(4) . . ?
O2B Fe1 N1A 86.0(4) . . ?
O1B Fe1 N1A 164.0(4) . . ?
O1A Fe1 N1A 86.1(4) . . ?
O2A Fe1 N1B 84.6(4) . . ?
O2B Fe1 N1B 77.9(4) . . ?
O1B Fe1 N1B 88.2(4) . . ?
O1A Fe1 N1B 166.4(4) . . ?
N1A Fe1 N1B 106.4(4) . . ?
O2A Fe1 Ca1 104.8(3) . . ?
O2B Fe1 Ca1 103.7(3) . . ?
O1B Fe1 Ca1 40.4(3) . . ?
O1A Fe1 Ca1 39.7(2) . . ?
N1A Fe1 Ca1 125.4(3) . . ?
N1B Fe1 Ca1 128.2(3) . . ?
O1E Fe2 O1F 81.1(4) . . ?
O1E Fe2 O2E 101.0(4) . . ?
O1F Fe2 O2E 96.1(4) . . ?
O1E Fe2 O2F 96.7(4) . . ?
O1F Fe2 O2F 103.4(4) . . ?
O2E Fe2 O2F 155.4(4) . . ?
O1E Fe2 N1F 166.3(4) . . ?
O1F Fe2 N1F 88.2(4) . . ?
O2E Fe2 N1F 88.6(4) . . ?
O2F Fe2 N1F 77.3(4) . . ?
O1E Fe2 N1E 88.2(4) . . ?
O1F Fe2 N1E 166.4(4) . . ?
O2E Fe2 N1E 77.6(4) . . ?
O2F Fe2 N1E 86.2(4) . . ?
N1F Fe2 N1E 103.5(4) . . ?
O1E Fe2 Ca1 41.1(3) . . ?
O1F Fe2 Ca1 39.9(2) . . ?
O2E Fe2 Ca1 100.8(3) . . ?
O2F Fe2 Ca1 103.7(3) . . ?
N1F Fe2 Ca1 127.7(3) . . ?
N1E Fe2 Ca1 128.8(3) . . ?
O1A Ca1 O1F 149.8(3) . . ?
O1A Ca1 O1B 63.2(3) . . ?
O1F Ca1 O1B 123.0(3) . . ?
O1A Ca1 O3F 90.1(3) . . ?
O1F Ca1 O3F 64.2(3) . . ?
O1B Ca1 O3F 80.9(3) . . ?
O1A Ca1 O3E 80.6(3) . . ?
O1F Ca1 O3E 123.8(3) . . ?
O1B Ca1 O3E 97.4(3) . . ?
O3F Ca1 O3E 170.2(3) . . ?
O1A Ca1 O3A 64.0(3) . . ?
O1F Ca1 O3A 94.0(3) . . ?
O1B Ca1 O3A 122.7(3) . . ?
O3F Ca1 O3A 78.7(3) . . ?
O3E Ca1 O3A 94.4(3) . . ?
O1A Ca1 O1E 126.9(3) . . ?
O1F Ca1 O1E 63.2(3) . . ?
O1B Ca1 O1E 152.8(3) . . ?
O3F Ca1 O1E 121.0(3) . . ?
O3E Ca1 O1E 63.8(3) . . ?
O3A Ca1 O1E 80.2(3) . . ?
O1A Ca1 O3B 119.0(3) . . ?
O1F Ca1 O3B 86.4(3) . . ?
O1B Ca1 O3B 64.4(3) . . ?
O3F Ca1 O3B 110.2(3) . . ?
O3E Ca1 O3B 77.3(3) . . ?
O3A Ca1 O3B 170.2(4) . . ?
O1E Ca1 O3B 91.2(3) . . ?
O1A Ca1 Fe2 149.6(2) . . ?
O1F Ca1 Fe2 31.6(2) . . ?
O1B Ca1 Fe2 147.1(2) . . ?
O3F Ca1 Fe2 92.8(2) . . ?
O3E Ca1 Fe2 93.7(2) . . ?
O3A Ca1 Fe2 86.9(2) . . ?
O1E Ca1 Fe2 31.6(2) . . ?
O3B Ca1 Fe2 88.3(2) . . ?
O1A Ca1 Fe1 31.7(2) . . ?
O1F Ca1 Fe1 146.1(2) . . ?
O1B Ca1 Fe1 31.5(2) . . ?
O3F Ca1 Fe1 85.1(2) . . ?
O3E Ca1 Fe1 88.5(2) . . ?
O3A Ca1 Fe1 93.7(2) . . ?
O1E Ca1 Fe1 150.7(2) . . ?
O3B Ca1 Fe1 91.5(2) . . ?
Fe2 Ca1 Fe1 177.66(10) . . ?
C18B O2B Fe1 122.4(9) . . ?
C18A O2A Fe1 121.3(9) . . ?
C1A O1A Fe1 130.4(8) . . ?
C1A O1A Ca1 120.8(8) . . ?
Fe1 O1A Ca1 108.6(4) . . ?
C18E O2E Fe2 121.1(9) . . ?
C1B O1B Fe1 128.9(8) . . ?
C1B O1B Ca1 119.1(8) . . ?
Fe1 O1B Ca1 108.1(4) . . ?
C1E O1E Fe2 130.1(8) . . ?
C1E O1E Ca1 121.6(8) . . ?
Fe2 O1E Ca1 107.3(4) . . ?
C2E O3E C19E 116.0(12) . . ?
C2E O3E Ca1 123.2(8) . . ?
C19E O3E Ca1 120.8(9) . . ?
C2A O3A C19A 117.2(12) . . ?
C2A O3A Ca1 119.3(8) . . ?
C19A O3A Ca1 123.2(10) . . ?
C2F O3F C19F 116.8(11) . . ?
C2F O3F Ca1 118.5(8) . . ?
C19F O3F Ca1 124.4(8) . . ?
C1F O1F Fe2 129.8(8) . . ?
C1F O1F Ca1 120.6(8) . . ?
Fe2 O1F Ca1 108.4(4) . . ?
C7B N1B C8B 115.1(10) . . ?
C7B N1B Fe1 109.9(7) . . ?
C8B N1B Fe1 111.6(7) . . ?
C2B O3B C19B 116.3(12) . . ?
C2B O3B Ca1 119.9(9) . . ?
C19B O3B Ca1 122.7(9) . . ?
C8A N1A C7A 116.7(10) . . ?
C8A N1A Fe1 111.2(7) . . ?
C7A N1A Fe1 110.1(8) . . ?
C18F O2F Fe2 121.3(9) . . ?
C8E N1E C7E 115.3(10) . . ?
C8E N1E Fe2 111.9(7) . . ?
C7E N1E Fe2 109.9(8) . . ?
O4B C18B O2B 122.4(14) . . ?
O4B C18B C8B 119.2(14) . . ?
O2B C18B C8B 118.3(12) . . ?
C8F N1F C7F 114.5(11) . . ?
C8F N1F Fe2 109.9(8) . . ?
C7F N1F Fe2 109.6(8) . . ?
C16B N2B C17B 108.7(12) . . ?
O4A C18A O2A 123.6(13) . . ?
O4A C18A C8A 119.0(14) . . ?
O2A C18A C8A 117.4(13) . . ?
O4E C18E O2E 121.1(12) . . ?
O4E C18E C8E 121.1(14) . . ?
O2E C18E C8E 117.7(14) . . ?
N1B C8B C18B 107.6(11) . . ?
N1B C8B C9B 116.5(11) . . ?
C18B C8B C9B 113.8(11) . . ?
C17A C10A C11A 104.9(13) . . ?
C17A C10A C9A 126.8(14) . . ?
C11A C10A C9A 128.2(14) . . ?
C17B C10B C11B 103.9(13) . . ?
C17B C10B C9B 128.3(14) . . ?
C11B C10B C9B 127.7(13) . . ?
C5A C6A C1A 119.4(12) . . ?
C5A C6A C7A 120.7(13) . . ?
C1A C6A C7A 119.9(12) . . ?
C16B C11B C12B 116.6(14) . . ?
C16B C11B C10B 108.1(13) . . ?
C12B C11B C10B 135.3(14) . . ?
C16A N2A C17A 107.3(13) . . ?
C16A C11A C10A 108.5(14) . . ?
C16A C11A C12A 118.3(15) . . ?
C10A C11A C12A 133.1(15) . . ?
C17E N2E C16E 109.8(12) . . ?
N1A C8A C9A 116.3(10) . . ?
N1A C8A C18A 108.4(11) . . ?
C9A C8A C18A 110.7(11) . . ?
O1A C1A C6A 124.9(12) . . ?
O1A C1A C2A 116.7(12) . . ?
C6A C1A C2A 118.3(12) . . ?
C10E C11E C12E 135.9(14) . . ?
C10E C11E C16E 108.1(13) . . ?
C12E C11E C16E 116.0(14) . . ?
C10B C9B C8B 113.9(10) . . ?
N2B C16B C15B 131.2(15) . . ?
N2B C16B C11B 107.0(13) . . ?
C15B C16B C11B 121.8(15) . . ?
N1B C7B C6B 110.9(11) . . ?
N1E C7E C6E 111.9(10) . . ?
C10B C17B N2B 112.2(14) . . ?
O1F C1F C2F 118.2(12) . . ?
O1F C1F C6F 124.3(13) . . ?
C2F C1F C6F 117.4(13) . . ?
C12B C13B C14B 120.6(16) . . ?
N1A C7A C6A 110.5(10) . . ?
C1E C6E C5E 118.8(14) . . ?
C1E C6E C7E 120.7(13) . . ?
C5E C6E C7E 120.5(13) . . ?
N2A C16A C15A 126.9(17) . . ?
N2A C16A C11A 109.0(14) . . ?
C15A C16A C11A 124.1(17) . . ?
C13B C12B C11B 120.2(14) . . ?
O1E C1E C6E 124.2(13) . . ?
O1E C1E C2E 117.9(12) . . ?
C6E C1E C2E 118.0(13) . . ?
C4E C5E C6E 122.6(15) . . ?
O1B C1B C2B 118.9(13) . . ?
O1B C1B C6B 120.4(15) . . ?
C2B C1B C6B 120.7(14) . . ?
C1F C2F C3F 123.2(14) . . ?
C1F C2F O3F 115.0(12) . . ?
C3F C2F O3F 121.8(15) . . ?
C3A C2A O3A 124.6(14) . . ?
C3A C2A C1A 120.7(14) . . ?
O3A C2A C1A 114.7(12) . . ?
C2E C3E C4E 121.8(15) . . ?
C13E C12E C11E 119.9(13) . . ?
O4F C18F O2F 122.0(14) . . ?
O4F C18F C8F 120.0(14) . . ?
O2F C18F C8F 117.9(13) . . ?
C5B C6B C1B 116.7(15) . . ?
C5B C6B C7B 122.0(14) . . ?
C1B C6B C7B 121.1(13) . . ?
C17F C10F C11F 105(2) . . ?
C17F C10F C9F 127(3) . . ?
C11F C10F C9F 127(2) . . ?
N1F C7F C6F 113.3(11) . . ?
C5F C6F C1F 118.2(14) . . ?
C5F C6F C7F 122.9(13) . . ?
C1F C6F C7F 118.9(13) . . ?
C15B C14B C13B 122.8(16) . . ?
C14B C15B C16B 118.1(15) . . ?
N1E C8E C18E 109.9(12) . . ?
N1E C8E C9E 115.7(11) . . ?
C18E C8E C9E 109.8(11) . . ?
C4F C5F C6F 123.2(14) . . ?
N2E C17E C10E 109.7(13) . . ?
C3E C2E O3E 127.5(14) . . ?
C3E C2E C1E 119.9(14) . . ?
O3E C2E C1E 112.6(12) . . ?
C10A C17A N2A 110.2(14) . . ?
C6A C5A C4A 121.0(13) . . ?
C10A C9A C8A 115.0(12) . . ?
C10F C9F C8F 116.2(13) . . ?
C3B C2B O3B 123.6(17) . . ?
C3B C2B C1B 120.6(17) . . ?
O3B C2B C1B 115.6(13) . . ?
C17E C10E C11E 107.3(13) . . ?
C17E C10E C9E 124.8(16) . . ?
C11E C10E C9E 127.8(14) . . ?
C4B C5B C6B 122.5(15) . . ?
C1X N1X C3X 126(2) . . ?
C1X N1X C2X 120(2) . . ?
C3X N1X C2X 114(2) . . ?
C5E C4E C3E 118.9(15) . . ?
C15E C16E N2E 131.2(14) . . ?
C15E C16E C11E 123.6(14) . . ?
N2E C16E C11E 105.0(14) . . ?
C12A C13A C14A 120.5(18) . . ?
C13A C12A C11A 117.1(15) . . ?
C15E C14E C13E 121.0(17) . . ?
C4F C3F C2F 118.3(15) . . ?
C5B C4B C3B 118.8(15) . . ?
C5F C4F C3F 119.5(15) . . ?
C2B C3B C4B 120.4(17) . . ?
N1F C8F C18F 109.5(12) . . ?
N1F C8F C9F 115.3(12) . . ?
C18F C8F C9F 111.5(12) . . ?
C12E C13E C14E 121.1(15) . . ?
C3A C4A C5A 118.6(13) . . ?
O1X C1X N1X 122(2) . . ?
C14E C15E C16E 118.4(14) . . ?
C17F N2F C16F 111(3) . . ?
C14A C15A C16A 117.1(18) . . ?
C15F C16F N2F 132(3) . . ?
C15F C16F C11F 123(3) . . ?
N2F C16F C11F 105(2) . . ?
C12F C11F C16F 122(3) . . ?
C12F C11F C10F 132(2) . . ?
C16F C11F C10F 107(2) . . ?
C2A C3A C4A 121.9(14) . . ?
C10E C9E C8E 114.8(11) . . ?
C15A C14A C13A 122.9(18) . . ?
C10F C17F N2F 112(3) . . ?
C4X N2X C6X 122(3) . . ?
C4X N2X C5X 120(3) . . ?
C6X N2X C5X 118(2) . . ?
C15F C14F C13F 119(3) . . ?
C11F C12F C13F 114(3) . . ?
O2X C4X N2X 125(3) . . ?
C12F C13F C14F 124(3) . . ?
C16F C15F C14F 118(3) . . ?
C7X N50 C55 121(4) . . ?
C7X N50 C50 112(4) . . ?
C55 N50 C50 126(4) . . ?
O52 C7X N50 130(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2A 1.954(9) . ?
Fe1 O2B 1.962(9) . ?
Fe1 O1B 1.975(9) . ?
Fe1 O1A 1.993(8) . ?
Fe1 N1A 2.181(11) . ?
Fe1 N1B 2.191(10) . ?
Fe1 Ca1 3.594(3) . ?
Fe2 O1E 1.966(8) . ?
Fe2 O1F 1.979(9) . ?
Fe2 O2E 1.995(9) . ?
Fe2 O2F 2.000(9) . ?
Fe2 N1F 2.188(10) . ?
Fe2 N1E 2.193(11) . ?
Fe2 Ca1 3.582(3) . ?
Ca1 O1A 2.421(8) . ?
Ca1 O1F 2.424(9) . ?
Ca1 O1B 2.451(9) . ?
Ca1 O3F 2.450(9) . ?
Ca1 O3E 2.455(10) . ?
Ca1 O3A 2.458(10) . ?
Ca1 O1E 2.467(9) . ?
Ca1 O3B 2.481(9) . ?
O2B C18B 1.290(17) . ?
O2A C18A 1.280(17) . ?
O1A C1A 1.338(14) . ?
O2E C18E 1.289(17) . ?
O1B C1B 1.359(16) . ?
O1E C1E 1.341(15) . ?
O3E C2E 1.389(17) . ?
O3E C19E 1.418(17) . ?
O3A C2A 1.374(16) . ?
O3A C19A 1.422(18) . ?
O3F C2F 1.409(17) . ?
O3F C19F 1.446(17) . ?
O1F C1F 1.341(15) . ?
N1B C7B 1.481(16) . ?
N1B C8B 1.505(16) . ?
O4E C18E 1.247(17) . ?
O3B C2B 1.364(18) . ?
O3B C19B 1.461(17) . ?
N1A C8A 1.439(16) . ?
N1A C7A 1.485(15) . ?
O2F C18F 1.273(17) . ?
O4A C18A 1.238(17) . ?
O4B C18B 1.231(16) . ?
N1E C8E 1.466(16) . ?
N1E C7E 1.469(15) . ?
C18B C8B 1.513(19) . ?
N1F C8F 1.485(17) . ?
N1F C7F 1.494(17) . ?
O4F C18F 1.258(18) . ?
N2B C16B 1.372(19) . ?
N2B C17B 1.376(19) . ?
C18A C8A 1.528(19) . ?
C18E C8E 1.520(18) . ?
C8B C9B 1.518(18) . ?
C10A C17A 1.37(2) . ?
C10A C11A 1.397(19) . ?
C10A C9A 1.50(2) . ?
C10B C17B 1.362(18) . ?
C10B C11B 1.47(2) . ?
C10B C9B 1.487(18) . ?
C6A C5A 1.381(18) . ?
C6A C1A 1.390(18) . ?
C6A C7A 1.499(18) . ?
C11B C16B 1.414(19) . ?
C11B C12B 1.43(2) . ?
N2A C16A 1.340(19) . ?
N2A C17A 1.373(19) . ?
C11A C16A 1.369(19) . ?
C11A C12A 1.42(2) . ?
N2E C17E 1.354(18) . ?
N2E C16E 1.392(19) . ?
C8A C9A 1.527(19) . ?
C1A C2A 1.409(19) . ?
C11E C10E 1.40(2) . ?
C11E C12E 1.40(2) . ?
C11E C16E 1.430(19) . ?
C16B C15B 1.39(2) . ?
C7B C6B 1.49(2) . ?
C7E C6E 1.517(19) . ?
C1F C2F 1.358(19) . ?
C1F C6F 1.418(19) . ?
C13B C12B 1.34(2) . ?
C13B C14B 1.39(2) . ?
C6E C1E 1.379(18) . ?
C6E C5E 1.40(2) . ?
C16A C15A 1.37(2) . ?
C1E C2E 1.437(19) . ?
C5E C4E 1.35(2) . ?
C1B C2B 1.38(2) . ?
C1B C6B 1.41(2) . ?
C2F C3F 1.39(2) . ?
C2A C3A 1.349(19) . ?
C3E C2E 1.352(19) . ?
C3E C4E 1.36(2) . ?
C12E C13E 1.36(2) . ?
C18F C8F 1.49(2) . ?
C6B C5B 1.38(2) . ?
C10F C17F 1.32(3) . ?
C10F C11F 1.47(3) . ?
C10F C9F 1.46(2) . ?
C7F C6F 1.51(2) . ?
C6F C5F 1.37(2) . ?
C14B C15B 1.33(2) . ?
C8E C9E 1.520(19) . ?
C5F C4F 1.35(2) . ?
C17E C10E 1.366(19) . ?
C5A C4A 1.40(2) . ?
C9F C8F 1.57(2) . ?
O1X C1X 1.20(3) . ?
C2B C3B 1.34(2) . ?
C10E C9E 1.50(2) . ?
C5B C4B 1.37(2) . ?
N1X C1X 1.28(3) . ?
N1X C3X 1.46(3) . ?
N1X C2X 1.48(3) . ?
C16E C15E 1.36(2) . ?
C13A C12A 1.39(2) . ?
C13A C14A 1.39(3) . ?
C14E C15E 1.33(2) . ?
C14E C13E 1.41(2) . ?
C3F C4F 1.37(2) . ?
C4B C3B 1.40(2) . ?
C4A C3A 1.35(2) . ?
N2F C17F 1.32(3) . ?
N2F C16F 1.37(3) . ?
C15A C14A 1.32(3) . ?
C16F C15F 1.34(3) . ?
C16F C11F 1.40(3) . ?
C11F C12F 1.37(3) . ?
O2X C4X 1.18(3) . ?
N2X C4X 1.35(2) . ?
N2X C6X 1.42(3) . ?
N2X C5X 1.46(2) . ?
C14F C15F 1.36(4) . ?
C14F C13F 1.41(4) . ?
C12F C13F 1.39(3) . ?
N50 C7X 1.22(5) . ?
N50 C55 1.44(3) . ?
N50 C50 1.47(5) . ?
C7X O52 1.21(3) . ?
