#------------------------------------------------------------------------------
#$Date: 2012-10-03 17:23:52 +0300 (Wed, 03 Oct 2012) $
#$Revision: 67736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/44/4114415.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_4114415
loop_
_publ_author_name
'Suraj Dhungana'
'Peter S. White'
'Alvin L. Crumbliss'
_publ_section_title
;
 Crystal and Molecular Structures of Ionophore-Siderophore Host-Guest
 Supramolecular Assemblies Relevant to Molecular Recognition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14760
_journal_page_last               14767
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'Fe C41 H82 N6 O29.50 Cl2 Mg0.50 '
_chemical_formula_sum            'C41 H82 Cl2 Fe Mg0.5 N6 O29.5'
_chemical_formula_weight         1270.02
_chemical_name_systematic
;
 ?  #Insert the chemical name here.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.469(3)
_cell_angle_beta                 81.481(3)
_cell_angle_gamma                70.212(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1747(10)
_cell_length_b                   16.0580(15)
_cell_length_c                   18.4175(17)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     3051.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22334
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1346.33
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       0.461(41)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         4502
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/(\s^2^(F)+0.0004F^2^)
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          4537
_reflns_number_total             8025
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_[local]_cod_data_source_file    ja0357782Bsi20030424_053812.cif
_[local]_cod_data_source_block   c01054
_[local]_cod_chemical_formula_sum_orig 'Fe C41 H82 N6 O29.50 Cl2 Mg0.50 '
_cod_database_code               4114415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Fe1 0.0216(8) 0.0158(8) 0.0197(8) -0.0038(6) -0.0033(5) 0.0009(5) Fe
N1 0.026(5) 0.029(4) 0.023(4) -0.007(4) -0.004(3) -0.002(3) n
C2 0.022(6) 0.035(6) 0.034(6) -0.002(5) 0.015(4) -0.005(5) C
C3 0.024(5) 0.032(6) 0.021(5) -0.009(4) 0.008(4) -0.010(4) C
C4 0.021(5) 0.029(6) 0.031(6) -0.005(4) -0.001(4) -0.004(4) C
C5 0.019(5) 0.037(6) 0.022(6) -0.005(4) -0.003(4) -0.002(4) C
C6 0.025(6) 0.030(6) 0.014(5) -0.007(4) -0.003(4) 0.004(4) C
N7 0.022(4) 0.016(4) 0.025(5) -0.008(3) -0.001(3) -0.002(3) n
C8 0.014(5) 0.021(6) 0.023(6) 0.000(4) 0.000(4) -0.003(4) C
C9 0.030(6) 0.016(5) 0.026(5) -0.003(4) 0.001(4) -0.004(4) C
C10 0.026(6) 0.031(6) 0.029(6) 0.000(5) -0.012(4) -0.010(4) C
C11 0.019(6) 0.034(7) 0.023(5) -0.007(5) -0.012(4) -0.002(4) C
O12 0.035(4) 0.014(4) 0.042(4) -0.006(3) -0.014(3) 0.009(3) O
N13 0.045(6) 0.020(4) 0.032(5) -0.007(4) -0.018(4) -0.002(3) n
C14 0.031(6) 0.028(6) 0.045(7) -0.005(5) -0.022(5) -0.002(5) C
C15 0.028(6) 0.045(7) 0.049(7) 0.002(5) -0.015(5) -0.012(5) C
C16 0.032(6) 0.055(7) 0.053(7) -0.003(5) -0.010(5) -0.020(6) C
C17 0.043(7) 0.050(7) 0.060(8) -0.009(6) -0.022(6) -0.008(6) C
C18 0.025(6) 0.041(6) 0.031(6) 0.002(5) 0.004(4) -0.008(5) C
N19 0.019(5) 0.027(5) 0.030(5) -0.006(4) 0.006(4) -0.008(4) n
C20 0.028(6) 0.028(6) 0.017(6) -0.009(5) -0.005(4) -0.003(5) C
C21 0.037(6) 0.040(6) 0.030(6) -0.021(5) 0.001(5) 0.012(5) C
C22 0.039(6) 0.030(6) 0.033(6) -0.005(5) 0.000(5) 0.003(4) C
C23 0.023(6) 0.041(7) 0.033(7) 0.007(5) 0.010(5) -0.004(6) C
O24 0.089(6) 0.033(5) 0.046(5) -0.009(4) -0.027(4) -0.002(4) O
N25 0.047(6) 0.041(5) 0.035(5) -0.015(4) -0.002(4) -0.005(4) n
C26 0.046(7) 0.043(7) 0.036(7) 0.003(6) -0.008(5) -0.015(5) C
C27 0.061(8) 0.032(6) 0.039(7) -0.016(6) -0.002(5) -0.008(5) C
C28 0.057(7) 0.051(7) 0.037(7) -0.018(6) -0.013(5) -0.010(6) C
C29 0.079(8) 0.051(7) 0.030(7) -0.029(6) -0.019(6) -0.005(5) C
C30 0.040(6) 0.043(7) 0.038(6) -0.027(5) -0.018(5) 0.009(5) C
N31 0.019(4) 0.028(5) 0.031(5) -0.003(4) -0.010(3) 0.001(3) n
C32 0.015(5) 0.032(6) 0.023(6) 0.002(5) -0.002(4) 0.006(4) C
C33 0.026(6) 0.048(7) 0.058(8) 0.001(5) -0.009(5) 0.009(5) C
O34 0.028(3) 0.014(3) 0.020(3) -0.007(3) -0.006(3) 0.0007(25) O
O35 0.029(4) 0.011(3) 0.020(4) -0.004(3) 0.001(3) 0.000(3) O
O36 0.017(3) 0.028(4) 0.022(4) -0.002(3) -0.005(3) 0.000(3) O
O38 0.027(4) 0.026(4) 0.019(4) -0.009(3) -0.002(3) 0.004(3) O
O39 0.022(3) 0.020(3) 0.036(4) -0.004(3) -0.008(3) -0.007(3) O
C40 0.030(6) 0.029(6) 0.047(7) 0.001(5) -0.002(5) 0.004(5) C
O40 0.031(4) 0.021(4) 0.031(4) 0.003(3) -0.008(3) -0.003(3) O
C41 0.023(6) 0.033(7) 0.076(9) -0.005(5) 0.019(6) 0.005(6) C
C42 0.032(7) 0.035(7) 0.085(10) -0.007(5) -0.012(7) 0.001(7) C
C43 0.039(7) 0.032(6) 0.062(8) -0.011(6) -0.015(6) -0.002(6) C
C44 0.032(6) 0.020(6) 0.032(6) -0.001(5) -0.001(5) -0.007(4) C
O45 0.058(5) 0.040(4) 0.027(4) -0.020(4) -0.010(3) -0.001(3) O
C46 0.113(11) 0.048(8) 0.042(7) -0.031(8) -0.029(7) -0.011(6) C
C47 0.076(9) 0.059(8) 0.054(8) -0.029(7) -0.033(6) -0.009(6) C
O48 0.043(4) 0.036(4) 0.046(5) -0.013(4) -0.015(3) -0.003(3) O
C49 0.035(6) 0.060(8) 0.043(7) -0.011(6) -0.021(5) -0.005(5) C
C50 0.037(6) 0.052(7) 0.030(6) 0.002(6) -0.013(5) -0.009(5) C
O51 0.026(4) 0.036(4) 0.031(4) -0.001(3) -0.010(3) 0.001(3) O
C52 0.034(6) 0.023(6) 0.065(8) -0.006(5) -0.006(5) 0.012(5) C
C53 0.039(7) 0.031(7) 0.082(9) -0.016(6) -0.021(6) -0.009(6) C
O54 0.041(4) 0.024(4) 0.062(5) -0.011(3) -0.023(3) 0.001(3) O
C55 0.054(7) 0.032(6) 0.047(7) -0.017(6) -0.017(6) -0.005(5) C
C56 0.048(7) 0.051(7) 0.059(8) -0.033(6) -0.031(6) 0.012(5) C
O57 0.027(4) 0.026(4) 0.054(5) -0.006(3) -0.021(3) 0.006(3) O
C58 0.032(6) 0.046(7) 0.037(6) -0.010(6) -0.014(5) 0.003(5) C
C59 0.034(6) 0.038(6) 0.030(6) -0.004(5) -0.010(5) -0.001(5) C
O60 0.032(4) 0.028(4) 0.032(4) -0.010(3) -0.006(3) 0.003(3) O
C61 0.020(5) 0.019(6) 0.040(7) 0.004(5) 0.001(5) 0.004(5) C
Cl1 0.0432(19) 0.0456(20) 0.105(3) 0.0099(16) -0.0247(19) -0.0343(17) Cl
O71 0.097(8) 0.116(9) 0.191(11) -0.068(7) -0.018(7) -0.053(8) O
O72 0.087(7) 0.045(6) 0.155(9) 0.043(5) -0.039(6) -0.035(6) O
O73 0.127(9) 0.123(9) 0.130(10) 0.026(7) -0.093(8) -0.010(7) O
O74 0.075(7) 0.082(8) 0.262(16) -0.006(6) 0.092(9) -0.032(9) O
Cl2 0.0418(18) 0.0467(18) 0.0508(19) -0.0136(15) 0.0030(14) -0.0098(14) Cl
O75 0.077(7) 0.197(12) 0.068(7) 0.045(7) -0.004(5) 0.053(7) O
O76 0.077(7) 0.081(8) 0.219(13) 0.002(6) 0.055(8) 0.052(8) O
O77 0.098(7) 0.124(8) 0.069(6) 0.057(6) -0.035(5) -0.047(6) O
O78 0.218(14) 0.112(10) 0.238(16) -0.069(10) -0.093(12) -0.047(10) O
Mg1 0.027(3) 0.0191(24) 0.025(3) -0.0052(20) -0.0087(19) 0.0031(18) Mg
O91 0.035(4) 0.031(4) 0.026(4) -0.019(3) -0.012(3) 0.010(3) O
O92 0.029(4) 0.027(4) 0.024(4) -0.002(3) -0.004(3) 0.000(3) O
O93 0.031(4) 0.017(4) 0.059(5) -0.008(3) -0.002(3) -0.008(3) O
O94 0.046(4) 0.030(4) 0.041(4) -0.016(3) -0.019(3) 0.007(3) O
O95 0.039(4) 0.049(5) 0.056(5) -0.015(3) -0.013(3) -0.016(3) O
O96 0.135(9) 0.123(8) 0.087(7) -0.078(7) 0.008(6) -0.031(6) O
O97 0.036(11) 0.033(9) 0.039(10) -0.016(8) -0.002(7) 0.004(6) O
O98 0.124(17) 0.130(18) 0.103(17) -0.019(14) -0.049(13) 0.000(13) O
O99 0.093(17) 0.064(12) 0.057(13) -0.041(12) -0.001(11) 0.006(9) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_refinement_flags
_atom_site_type_symbol
Fe1 0.12680(11) 0.67918(8) 0.09425(6) 0.0198(8) Uij . Fe
N1 0.6382(6) 0.7588(4) -0.3909(4) 0.026(5) Uij . n
C2 0.5105(8) 0.7965(6) -0.3488(5) 0.034(6) Uij . C
C3 0.4984(8) 0.7419(6) -0.2754(5) 0.026(5) Uij . C
C4 0.3612(8) 0.7752(6) -0.2378(5) 0.028(6) Uij . C
C5 0.3457(8) 0.7221(6) -0.1622(5) 0.027(6) Uij . C
C6 0.2052(8) 0.7410(6) -0.1338(4) 0.024(6) Uij . C
N7 0.1873(6) 0.6934(4) -0.0609(4) 0.020(4) Uij . n
C8 0.1665(7) 0.6164(6) -0.0441(5) 0.021(6) Uij . C
C9 0.1752(8) 0.5596(5) -0.1039(5) 0.025(6) Uij . C
C10 0.0545(8) 0.5336(6) -0.1006(5) 0.029(6) Uij . C
C11 -0.0651(8) 0.6142(6) -0.1052(5) 0.025(6) Uij . C
O12 -0.0606(5) 0.6891(4) -0.1294(3) 0.031(4) Uij . O
N13 -0.1752(8) 0.5965(4) -0.0839(4) 0.032(5) Uij . n
C14 -0.3030(8) 0.6634(6) -0.0873(5) 0.034(6) Uij . C
C15 -0.3658(8) 0.6931(6) -0.0143(5) 0.042(6) Uij . C
C16 -0.2900(9) 0.7397(7) 0.0200(6) 0.047(7) Uij . C
C17 -0.3460(9) 0.7664(7) 0.0931(6) 0.051(8) Uij . C
C18 -0.2671(8) 0.8079(6) 0.1273(5) 0.036(6) Uij . C
N19 -0.1367(6) 0.7465(5) 0.1367(4) 0.026(5) Uij . n
C20 -0.0977(9) 0.6822(6) 0.1890(5) 0.024(6) Uij . C
C21 -0.1859(9) 0.6637(6) 0.2540(5) 0.036(6) Uij . C
C22 -0.1296(9) 0.6525(6) 0.3288(5) 0.036(6) Uij . C
C23 -0.0920(9) 0.7319(7) 0.3390(6) 0.038(7) Uij . C
O24 -0.1186(7) 0.7996(5) 0.2935(4) 0.057(5) Uij . O
N25 -0.0343(7) 0.7236(5) 0.3986(4) 0.041(6) Uij . n
C26 0.0168(9) 0.7916(6) 0.4141(5) 0.044(7) Uij . C
C27 0.1594(10) 0.7587(6) 0.4119(5) 0.044(8) Uij . C
C28 0.2352(10) 0.7366(7) 0.3367(5) 0.047(7) Uij . C
C29 0.2299(11) 0.8130(7) 0.2804(5) 0.050(8) Uij . C
C30 0.3177(9) 0.7917(6) 0.2087(5) 0.037(6) Uij . C
N31 0.2851(6) 0.7286(5) 0.1725(4) 0.027(5) Uij . n
C32 0.3415(8) 0.6434(6) 0.1678(5) 0.027(6) Uij . C
C33 0.4698(9) 0.5940(7) 0.1983(6) 0.049(7) Uij . C
O34 0.1890(5) 0.7351(3) -0.0022(3) 0.020(3) Uij . O
O35 0.1439(5) 0.5873(3) 0.0240(3) 0.021(4) Uij . O
O36 -0.0481(5) 0.7560(4) 0.0783(3) 0.024(4) Uij . O
O38 0.0206(6) 0.6329(4) 0.1823(3) 0.025(4) Uij . O
O39 0.1678(5) 0.7655(3) 0.1436(3) 0.026(4) Uij . O
C40 0.7257(9) 0.9962(6) 0.4060(6) 0.039(6) Uij . C
O40 0.2907(5) 0.6012(4) 0.1359(3) 0.030(4) Uij . O
C41 0.8033(9) 1.0503(7) 0.4015(7) 0.049(7) Uij . C
C42 0.8475(9) 1.0583(7) 0.4645(7) 0.052(8) Uij . C
C43 0.8201(9) 1.0135(7) 0.5310(6) 0.044(8) Uij . C
C44 0.7433(8) 0.9611(6) 0.5368(5) 0.030(6) Uij . C
O45 0.7027(6) 0.9168(4) 0.6008(3) 0.040(5) Uij . O
C46 0.7655(12) 0.9080(7) 0.6654(6) 0.063(9) Uij . C
C47 0.8838(11) 0.8294(8) 0.6692(6) 0.058(8) Uij . C
O48 0.8449(6) 0.7508(4) 0.6828(3) 0.041(4) Uij . O
C49 0.9500(9) 0.6709(7) 0.6940(5) 0.045(7) Uij . C
C50 0.8959(9) 0.5946(7) 0.7179(5) 0.042(6) Uij . C
O51 0.8450(5) 0.5804(4) 0.6568(3) 0.033(4) Uij . O
C52 0.7700(9) 0.5215(6) 0.6779(6) 0.043(7) Uij . C
C53 0.7233(9) 0.5071(6) 0.6111(6) 0.048(8) Uij . C
O54 0.6481(6) 0.5911(4) 0.5779(4) 0.041(5) Uij . O
C55 0.6054(9) 0.5839(6) 0.5106(5) 0.043(7) Uij . C
C56 0.5164(9) 0.6727(7) 0.4825(6) 0.048(7) Uij . C
O57 0.5823(5) 0.7365(4) 0.4619(3) 0.036(4) Uij . O
C58 0.4996(9) 0.8233(7) 0.4384(5) 0.039(7) Uij . C
C59 0.5763(8) 0.8846(6) 0.4166(5) 0.036(6) Uij . C
O60 0.6214(5) 0.8967(4) 0.4823(3) 0.031(4) Uij . O
C61 0.6964(8) 0.9528(6) 0.4715(5) 0.030(6) Uij . C
Cl1 0.5031(3) 0.03576(19) 0.16590(19) 0.0661(22) Uij . Cl
O71 0.4335(9) -0.0140(7) 0.1520(7) 0.122(9) Uij . O
O72 0.4206(8) 0.1259(5) 0.1676(6) 0.107(7) Uij . O
O73 0.5569(10) 0.0059(7) 0.2320(6) 0.136(9) Uij . O
O74 0.6057(9) 0.0286(7) 0.1061(8) 0.155(10) Uij . O
Cl2 0.6878(3) 0.44605(18) 0.34190(15) 0.0470(18) Uij . Cl
O75 0.7378(9) 0.3954(8) 0.4046(5) 0.146(9) Uij . O
O76 0.7825(9) 0.4668(7) 0.2913(7) 0.149(9) Uij . O
O77 0.5857(8) 0.5246(7) 0.3583(5) 0.114(7) Uij . O
O78 0.6422(13) 0.3985(8) 0.3048(8) 0.174(13) Uij . O
Mg1 0.00000 1.00000 1.00000 0.0244(24) Uij S Mg
O91 -0.0852(5) 0.9107(4) 0.9846(3) 0.029(4) Uij . O
O92 0.0248(5) 0.9421(4) 1.1072(3) 0.029(4) Uij . O
O93 0.1767(5) 0.9114(4) 0.9683(3) 0.036(4) Uij . O
O94 0.1508(6) 0.1270(4) 0.1408(3) 0.038(4) Uij . O
O95 0.8404(6) 0.9639(4) 0.2223(4) 0.046(4) Uij . O
O96 0.0156(9) 0.0438(7) 0.2605(5) 0.105(8) Uij . O
O97 1.0306(14) 0.5818(10) 0.5311(8) 0.036(9) Uij . O
O98 0.3935(19) 0.9290(14) 0.0183(11) 0.122(17) Uij . O
O99 0.9591(19) 0.5792(12) 0.5137(10) 0.070(14) Uij . O
H1a 0.644 0.796 -0.437 0.0360 Uiso . H
H1b 0.705 0.756 -0.363 0.0360 Uiso . H
H1c 0.647 0.700 -0.400 0.0360 Uiso . H
H2a 0.443 0.799 -0.377 0.0403 Uiso . H
H2b 0.502 0.856 -0.340 0.0403 Uiso . H
H3a 0.518 0.681 -0.284 0.0354 Uiso . H
H3b 0.557 0.745 -0.244 0.0354 Uiso . H
H4a 0.303 0.770 -0.269 0.0370 Uiso . H
H4b 0.342 0.837 -0.231 0.0370 Uiso . H
H5a 0.388 0.738 -0.127 0.0359 Uiso . H
H5b 0.383 0.660 -0.167 0.0359 Uiso . H
H6a 0.164 0.724 -0.168 0.0331 Uiso . H
H6b 0.168 0.804 -0.131 0.0331 Uiso . H
H9a 0.186 0.594 -0.151 0.0338 Uiso . H
H9b 0.248 0.507 -0.099 0.0338 Uiso . H
H10a 0.047 0.496 -0.055 0.0387 Uiso . H
H10b 0.062 0.501 -0.141 0.0387 Uiso . H
H13 -0.171 0.536 -0.064 0.0422 Uiso . H
H14a -0.293 0.715 -0.120 0.0447 Uiso . H
H14b -0.357 0.640 -0.108 0.0447 Uiso . H
H15a -0.450 0.734 -0.020 0.0504 Uiso . H
H15b -0.371 0.642 0.020 0.0504 Uiso . H
H16a -0.287 0.792 -0.013 0.0567 Uiso . H
H16b -0.205 0.700 0.024 0.0567 Uiso . H
H17a -0.430 0.808 0.088 0.0611 Uiso . H
H17b -0.352 0.714 0.125 0.0611 Uiso . H
H18a -0.308 0.825 0.175 0.0424 Uiso . H
H18b -0.261 0.860 0.095 0.0424 Uiso . H
H21a -0.263 0.714 0.254 0.0456 Uiso . H
H21b -0.205 0.611 0.250 0.0456 Uiso . H
H22a -0.054 0.601 0.329 0.0437 Uiso . H
H22b -0.191 0.643 0.369 0.0437 Uiso . H
H25 -0.023 0.670 0.433 0.0511 Uiso . H
H26a -0.009 0.843 0.378 0.0516 Uiso . H
H26b -0.019 0.808 0.462 0.0516 Uiso . H
H27a 0.185 0.805 0.426 0.0543 Uiso . H
H27b 0.183 0.707 0.447 0.0543 Uiso . H
H28a 0.202 0.697 0.318 0.0582 Uiso . H
H28b 0.324 0.707 0.344 0.0582 Uiso . H
H29a 0.144 0.837 0.267 0.0635 Uiso . H
H29b 0.251 0.857 0.301 0.0635 Uiso . H
H30a 0.404 0.765 0.222 0.0504 Uiso . H
H30b 0.312 0.845 0.175 0.0504 Uiso . H
H33a 0.497 0.533 0.190 0.0544 Uiso . H
H33b 0.532 0.621 0.174 0.0544 Uiso . H
H33c 0.462 0.598 0.250 0.0544 Uiso . H
H40 0.694 0.990 0.362 0.0451 Uiso . H
H41 0.825 1.081 0.355 0.0543 Uiso . H
H42 0.899 1.096 0.461 0.0608 Uiso . H
H43 0.852 1.020 0.575 0.0544 Uiso . H
H46a 0.708 0.899 0.708 0.0777 Uiso . H
H46b 0.784 0.962 0.667 0.0777 Uiso . H
H47a 0.936 0.831 0.623 0.0731 Uiso . H
H47b 0.931 0.830 0.708 0.0731 Uiso . H
H49a 0.999 0.676 0.731 0.0559 Uiso . H
H49b 1.003 0.661 0.648 0.0559 Uiso . H
H50a 0.961 0.541 0.734 0.0495 Uiso . H
H50b 0.830 0.611 0.758 0.0495 Uiso . H
H52a 0.698 0.548 0.712 0.0505 Uiso . H
H52b 0.822 0.466 0.702 0.0505 Uiso . H
H53a 0.795 0.481 0.577 0.0608 Uiso . H
H53b 0.673 0.468 0.624 0.0608 Uiso . H
H55a 0.563 0.540 0.519 0.0547 Uiso . H
H55b 0.677 0.567 0.474 0.0547 Uiso . H
H56a 0.477 0.668 0.441 0.0626 Uiso . H
H56b 0.452 0.692 0.522 0.0626 Uiso . H
H58a 0.436 0.845 0.478 0.0485 Uiso . H
H58b 0.458 0.821 0.397 0.0485 Uiso . H
H59a 0.648 0.859 0.382 0.0440 Uiso . H
H59b 0.525 0.941 0.394 0.0440 Uiso . H
H91a -0.088 0.871 1.029 0.0407 Uiso . H
H91b -0.118 0.909 0.940 0.0407 Uiso . H
H92a 0.106 0.895 1.108 0.0368 Uiso . H
H92b -0.035 0.959 1.149 0.0368 Uiso . H
H93a 0.242 0.937 0.970 0.0457 Uiso . H
H93b 0.191 0.854 0.954 0.0457 Uiso . H
H94a 0.209 0.096 0.177 0.0491 Uiso . H
H94b 0.150 0.187 0.142 0.0491 Uiso . H
H96a -0.041 0.097 0.237 0.1256 Uiso . H
H96b 0.077 0.039 0.218 0.1256 Uiso . H
H95a 0.762 0.977 0.201 0.0579 Uiso . H
H95b 0.835 1.011 0.250 0.0579 Uiso . H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe 0.346 0.844 'International Tables Vol. IV Table 2.2B'
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
Cl 0.148 0.159 'International Tables Vol. IV Table 2.2B'
Mg 0.049 0.036 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(34) Fe(1) O(35) 77.67(21)
O(34) Fe(1) O(36) 89.32(22)
O(34) Fe(1) O(38) 165.82(22)
O(34) Fe(1) O(39) 88.37(22)
O(34) Fe(1) O(40) 102.55(23)
O(35) Fe(1) O(36) 98.27(21)
O(35) Fe(1) O(38) 98.80(22)
O(35) Fe(1) O(39) 160.50(23)
O(35) Fe(1) O(40) 90.53(22)
O(36) Fe(1) O(38) 77.51(23)
O(36) Fe(1) O(39) 95.07(22)
O(36) Fe(1) O(40) 166.54(24)
O(38) Fe(1) O(39) 97.92(22)
O(38) Fe(1) O(40) 91.14(23)
O(39) Fe(1) O(40) 79.16(22)
N(1) C(2) C(3) 111.6(7)
C(2) C(3) C(4) 110.4(7)
C(3) C(4) C(5) 111.9(7)
C(4) C(5) C(6) 111.1(7)
C(5) C(6) N(7) 112.4(6)
C(6) N(7) C(8) 128.3(7)
C(6) N(7) O(34) 115.9(6)
C(8) N(7) O(34) 115.8(6)
N(7) C(8) C(9) 120.7(8)
N(7) C(8) O(35) 119.6(7)
C(9) C(8) O(35) 119.7(7)
C(8) C(9) C(10) 112.1(7)
C(9) C(10) C(11) 112.2(7)
C(10) C(11) O(12) 121.9(8)
C(10) C(11) N(13) 115.0(8)
O(12) C(11) N(13) 123.1(8)
C(11) N(13) C(14) 124.5(7)
N(13) C(14) C(15) 114.2(7)
C(14) C(15) C(16) 112.5(8)
C(15) C(16) C(17) 114.0(9)
C(16) C(17) C(18) 113.2(9)
C(17) C(18) N(19) 112.1(7)
C(18) N(19) C(20) 128.9(8)
C(18) N(19) O(36) 113.9(7)
C(20) N(19) O(36) 116.9(7)
N(19) C(20) C(21) 121.8(8)
N(19) C(20) O(38) 117.5(8)
C(21) C(20) O(38) 120.7(8)
C(20) C(21) C(22) 112.4(7)
C(21) C(22) C(23) 113.2(8)
C(22) C(23) O(24) 119.7(9)
C(22) C(23) N(25) 116.1(9)
O(24) C(23) N(25) 124.2(9)
C(23) N(25) C(26) 123.1(8)
N(25) C(26) C(27) 112.4(7)
C(26) C(27) C(28) 116.9(8)
C(27) C(28) C(29) 115.6(8)
C(28) C(29) C(30) 115.2(8)
C(29) C(30) N(31) 111.0(7)
C(30) N(31) C(32) 131.6(7)
C(30) N(31) O(39) 112.8(6)
C(32) N(31) O(39) 115.4(6)
N(31) C(32) C(33) 120.9(8)
N(31) C(32) O(40) 120.0(7)
C(33) C(32) O(40) 119.1(8)
Fe(1) O(34) N(7) 113.2(4)
Fe(1) O(35) C(8) 112.4(5)
Fe(1) O(36) N(19) 113.5(4)
Fe(1) O(38) C(20) 113.5(5)
Fe(1) O(39) N(31) 112.0(4)
C(41) C(40) C(61) 120.2(9)
Fe(1) O(40) C(32) 113.2(5)
C(40) C(41) C(42) 119.0(10)
C(41) C(42) C(43) 121.4(10)
C(42) C(43) C(44) 120.5(9)
C(43) C(44) O(45) 126.2(8)
C(43) C(44) C(61) 118.4(9)
O(45) C(44) C(61) 115.3(8)
C(44) O(45) C(46) 117.7(7)
O(45) C(46) C(47) 112.5(8)
C(46) C(47) O(48) 107.2(9)
C(47) O(48) C(49) 112.3(7)
O(48) C(49) C(50) 107.5(7)
C(49) C(50) O(51) 108.6(8)
C(50) O(51) C(52) 112.2(7)
O(51) C(52) C(53) 109.4(8)
C(52) C(53) O(54) 108.2(7)
C(53) O(54) C(55) 111.8(7)
O(54) C(55) C(56) 109.0(7)
C(55) C(56) O(57) 110.8(7)
C(56) O(57) C(58) 112.6(7)
O(57) C(58) C(59) 109.0(7)
C(58) C(59) O(60) 108.2(7)
C(59) O(60) C(61) 115.7(7)
C(40) C(61) C(44) 120.4(9)
C(40) C(61) O(60) 125.0(8)
C(44) C(61) O(60) 114.5(8)
O(71) Cl(1) O(72) 108.3(6)
O(71) Cl(1) O(73) 113.1(8)
O(71) Cl(1) O(74) 106.5(7)
O(72) Cl(1) O(73) 108.9(6)
O(72) Cl(1) O(74) 111.6(6)
O(73) Cl(1) O(74) 108.4(8)
O(75) Cl(2) O(76) 111.2(7)
O(75) Cl(2) O(77) 112.0(6)
O(75) Cl(2) O(78) 110.6(8)
O(76) Cl(2) O(77) 111.2(6)
O(76) Cl(2) O(78) 103.6(9)
O(77) Cl(2) O(78) 108.0(7)
O(91) Mg(1) O(91)a 180.0
O(91) Mg(1) O(92) 90.58(21)
O(91) Mg(1) O(92)a 89.42(21)
O(91) Mg(1) O(93) 89.61(22)
O(91) Mg(1) O(93)a 90.39(22)
O(91)a Mg(1) O(92) 89.42(21)
O(91)a Mg(1) O(92)a 90.58(21)
O(91)a Mg(1) O(93) 90.39(22)
O(91)a Mg(1) O(93)a 89.61(22)
O(92) Mg(1) O(92)a 180.0
O(92) Mg(1) O(93) 88.09(22)
O(92) Mg(1) O(93)a 91.91(22)
O(92)a Mg(1) O(93) 91.91(22)
O(92)a Mg(1) O(93)a 88.09(22)
O(93) Mg(1) O(93)a 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) O(34) 1.994(5)
Fe(1) O(35) 2.063(5)
Fe(1) O(36) 1.961(5)
Fe(1) O(38) 2.053(6)
Fe(1) O(39) 1.983(5)
Fe(1) O(40) 2.014(5)
N(1) C(2) 1.500(11)
C(2) C(3) 1.499(13)
C(3) C(4) 1.539(12)
C(4) C(5) 1.527(12)
C(5) C(6) 1.522(12)
C(6) N(7) 1.454(11)
N(7) C(8) 1.313(11)
N(7) O(34) 1.367(8)
C(8) C(9) 1.516(11)
C(8) O(35) 1.283(11)
C(9) C(10) 1.532(12)
C(10) C(11) 1.514(12)
C(11) O(12) 1.227(11)
C(11) N(13) 1.344(12)
N(13) C(14) 1.471(11)
C(14) C(15) 1.495(13)
C(15) C(16) 1.557(13)
C(16) C(17) 1.464(15)
C(17) C(18) 1.524(13)
C(18) N(19) 1.473(11)
N(19) C(20) 1.294(12)
N(19) O(36) 1.376(9)
C(20) C(21) 1.490(13)
C(20) O(38) 1.291(11)
C(21) C(22) 1.558(13)
C(22) C(23) 1.516(14)
C(23) O(24) 1.236(13)
C(23) N(25) 1.321(13)
N(25) C(26) 1.473(13)
C(26) C(27) 1.496(14)
C(27) C(28) 1.540(14)
C(28) C(29) 1.461(15)
C(29) C(30) 1.536(15)
C(30) N(31) 1.466(11)
N(31) C(32) 1.310(12)
N(31) O(39) 1.389(8)
C(32) C(33) 1.524(12)
C(32) O(40) 1.273(11)
C(40) C(41) 1.406(15)
C(40) C(61) 1.343(14)
C(41) C(42) 1.368(18)
C(42) C(43) 1.362(17)
C(43) C(44) 1.375(14)
C(44) O(45) 1.372(12)
C(44) C(61) 1.425(13)
O(45) C(46) 1.432(11)
C(46) C(47) 1.488(17)
C(47) O(48) 1.441(13)
O(48) C(49) 1.426(12)
C(49) C(50) 1.518(16)
C(50) O(51) 1.417(10)
O(51) C(52) 1.437(11)
C(52) C(53) 1.485(14)
C(53) O(54) 1.418(12)
O(54) C(55) 1.427(11)
C(55) C(56) 1.496(14)
C(56) O(57) 1.427(11)
O(57) C(58) 1.425(11)
C(58) C(59) 1.485(14)
C(59) O(60) 1.442(10)
O(60) C(61) 1.398(11)
Cl(1) O(71) 1.362(9)
Cl(1) O(72) 1.431(8)
Cl(1) O(73) 1.380(9)
Cl(1) O(74) 1.456(11)
Cl(2) O(75) 1.372(9)
Cl(2) O(76) 1.394(10)
Cl(2) O(77) 1.426(8)
Cl(2) O(78) 1.360(11)
Mg(1) O(91) 2.045(5)
Mg(1) O(91)a 2.045(5)
Mg(1) O(92) 2.053(5)
Mg(1) O(92)a 2.053(5)
Mg(1) O(93) 2.072(5)
Mg(1) O(93)a 2.072(5)
O(97) O(99) 0.920(24)