#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010876.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_7010876
loop_
_publ_author_name
'Ogden, Mark I.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Syntheses, structural studies and solution properties of iron
 complexes of some amide-substituted calixarenes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3073
_journal_paper_doi               10.1039/b104963c
_journal_year                    2001
_chemical_formula_sum            'C62 H90 Cl8 Fe3 N3 O8'
_chemical_formula_weight         1456.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.6810(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.8800(10)
_cell_length_b                   14.7650(10)
_cell_length_c                   25.914(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.8
_cell_volume                     7474.7(9)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70920
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .909
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .45
_refine_diff_density_max         .594
_refine_diff_density_min         -.603
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13314
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .056
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .732
_reflns_d_resolution_low         14.234
_reflns_Friedel_coverage         0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                13314
_reflns_number_total             18533
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b104963c.txt
_cod_data_source_block           mofe
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7010876
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 .436687(16) .23533(2) .757697(13) .02204(15) Uani ? ? 1.00000 ? ?
O11 .40900(8) .34712(10) .69559(6) .0224(7) Uani ? ? 1.00000 ? ?
C101 .35184(13) .40242(17) .70213(11) .0272(12) Uani ? ? 1.00000 ? ?
C102 .31505(12) .35262(16) .73974(9) .0256(11) Uani ? ? 1.00000 ? ?
O102 .33725(8) .27651(11) .75671(6) .0275(8) Uani ? ? 1.00000 ? ?
N10 .26030(11) .38857(14) .75318(9) .0343(11) Uani ? ? 1.00000 ? ?
C1011 .22375(17) .3383(2) .78870(15) .0500(18) Uani ? ? 1.00000 ? ?
C1012 .1674(2) .2812(3) .7588(2) .075(3) Uani ? ? 1.00000 ? ?
C1021 .23181(17) .4765(2) .73432(16) .0502(18) Uani ? ? 1.00000 ? ?
C1022 .2516(2) .5514(2) .7735(2) .067(2) Uani ? ? 1.00000 ? ?
C11 .41941(11) .34248(15) .64302(9) .0219(10) Uani ? ? 1.00000 ? ?
C12 .47336(11) .39133(15) .62982(9) .0218(10) Uani ? ? 1.00000 ? ?
C13 .48376(12) .38639(16) .57804(9) .0250(11) Uani ? ? 1.00000 ? ?
C14 .44270(12) .33452(16) .54016(9) .0254(11) Uani ? ? 1.00000 ? ?
C141 .45478(13) .32697(18) .48361(9) .0312(12) Uani ? ? 1.00000 ? ?
C142 .52370(16) .3679(2) .47714(12) .0397(16) Uani ? ? 1.00000 ? ?
C143 .4549(2) .2271(2) .46806(14) .0484(18) Uani ? ? 1.00000 ? ?
C144 .39715(18) .3772(3) .44692(12) .0481(18) Uani ? ? 1.00000 ? ?
C15 .38901(13) .28701(16) .55553(10) .0263(11) Uani ? ? 1.00000 ? ?
C16 .37657(11) .28864(15) .60653(9) .0236(10) Uani ? ? 1.00000 ? ?
C1 .32072(12) .22788(16) .61986(10) .0251(11) Uani ? ? 1.00000 ? ?
O21 .54588(8) .31819(11) .75685(6) .0224(7) Uani ? ? 1.00000 ? ?
C201 .56479(13) .37765(18) .80120(10) .0273(12) Uani ? ? 1.00000 ? ?
C202 .50857(14) .37533(19) .83201(10) .0349(13) Uani ? ? 1.00000 ? ?
O202 .45731(10) .32532(15) .81613(7) .0465(11) Uani ? ? 1.00000 ? ?
N20 .51298(14) .4233(2) .87531(10) .0553(15) Uani ? ? 1.00000 ? ?
C2011 .4584(3) .4136(5) .9064(2) .127(4) Uani ? ? 1.00000 ? ?
C2012 .3975(4) .4587(6) .8882(3) .174(7) Uani ? ? 1.00000 ? ?
C2021 .5740(2) .4774(3) .89802(16) .060(2) Uani ? ? 1.00000 ? ?
C2022 .5564(3) .5729(3) .9103(2) .078(3) Uani ? ? 1.00000 ? ?
C21 .59643(11) .32505(15) .72471(9) .0222(10) Uani ? ? 1.00000 ? ?
C22 .65425(11) .26951(16) .73578(9) .0236(10) Uani ? ? 1.00000 ? ?
C23 .70393(12) .27955(16) .70448(9) .0246(11) Uani ? ? 1.00000 ? ?
C24 .69799(11) .34207(16) .66374(9) .0251(11) Uani ? ? 1.00000 ? ?
C241 .75348(12) .35246(18) .62990(10) .0301(12) Uani ? ? 1.00000 ? ?
C242 .7230(2) .3858(4) .57498(15) .067(2) Uani ? ? 1.00000 ? ?
C243 .78838(18) .2618(2) .62415(14) .0449(17) Uani ? ? 1.00000 ? ?
C244 .80647(18) .4206(3) .65646(17) .053(2) Uani ? ? 1.00000 ? ?
C25 .64006(12) .39714(16) .65559(9) .0247(11) Uani ? ? 1.00000 ? ?
C26 .58838(11) .38901(15) .68490(9) .0223(10) Uani ? ? 1.00000 ? ?
C2 .52343(11) .44411(16) .67001(9) .0224(11) Uani ? ? 1.00000 ? ?
O31 .52606(8) .13083(11) .78597(6) .0245(8) Uani ? ? 1.00000 ? ?
C301 .52058(13) .0815(2) .83302(10) .0311(13) Uani ? ? 1.00000 ? ?
C302 .44858(13) .09778(17) .84269(10) .0302(12) Uani ? ? 1.00000 ? ?
O302 .41084(9) .15248(12) .81419(7) .0337(9) Uani ? ? 1.00000 ? ?
N30 .42683(12) .05374(16) .88092(9) .0398(12) Uani ? ? 1.00000 ? ?
C3011 .4668(2) -.0170(3) .91313(15) .067(2) Uani ? ? 1.00000 ? ?
C3012 .4472(4) -.1106(3) .8938(2) .102(4) Uani ? ? 1.00000 ? ?
C3021 .35778(16) .0725(2) .89187(13) .0464(17) Uani ? ? 1.00000 ? ?
C3022 .3590(3) .1384(4) .9350(2) .080(3) Uani ? ? 1.00000 ? ?
C31 .56283(11) .08247(15) .75273(9) .0228(10) Uani ? ? 1.00000 ? ?
C32 .53187(11) .00953(15) .72325(9) .0236(11) Uani ? ? 1.00000 ? ?
C33 .57072(12) -.03756(16) .69265(10) .0255(11) Uani ? ? 1.00000 ? ?
C34 .63854(11) -.01527(16) .69101(9) .0243(11) Uani ? ? 1.00000 ? ?
C341 .67775(12) -.06900(17) .65571(10) .0287(12) Uani ? ? 1.00000 ? ?
C342 .67026(15) -.17096(19) .66414(12) .0350(14) Uani ? ? 1.00000 ? ?
C343 .75434(15) -.0465(2) .66682(15) .0460(17) Uani ? ? 1.00000 ? ?
C344 .64816(17) -.0439(2) .59885(11) .0403(16) Uani ? ? 1.00000 ? ?
C35 .66627(12) .05893(16) .72038(9) .0245(11) Uani ? ? 1.00000 ? ?
C36 .62933(11) .10960(15) .75090(9) .0225(10) Uani ? ? 1.00000 ? ?
C3 .66083(12) .19552(16) .77693(9) .0241(11) Uani ? ? 1.00000 ? ?
O41 .42028(8) .16057(11) .70230(6) .0247(8) Uani ? ? 1.00000 ? ?
C41 .39205(11) .10119(15) .66579(9) .0220(10) Uani ? ? 1.00000 ? ?
C42 .34275(11) .12983(16) .62308(9) .0241(11) Uani ? ? 1.00000 ? ?
C43 .31514(12) .06657(17) .58529(10) .0270(11) Uani ? ? 1.00000 ? ?
C44 .33538(12) -.02431(17) .58864(10) .0285(12) Uani ? ? 1.00000 ? ?
C441 .30810(15) -.09327(18) .54528(11) .0378(14) Uani ? ? 1.00000 ? ?
C442 .3684(2) -.1206(3) .51864(15) .055(2) Uani ? ? 1.00000 ? ?
C443 .2806(3) -.1773(3) .56857(16) .063(2) Uani ? ? 1.00000 ? ?
C444 .25141(17) -.0546(2) .50340(13) .0464(17) Uani ? ? 1.00000 ? ?
C45 .38306(12) -.05088(17) .63280(10) .0271(12) Uani ? ? 1.00000 ? ?
C46 .41086(11) .00952(15) .67177(9) .0228(10) Uani ? ? 1.00000 ? ?
C4 .45845(11) -.02006(17) .72120(10) .0247(11) Uani ? ? 1.00000 ? ?
Fe2 .524458(18) .67685(2) .745542(14) .02932(17) Uani ? ? 1.00000 ? ?
Cl21 .62420(3) .61182(5) .74861(3) .0438(4) Uani ? ? 1.00000 ? ?
Cl22 .45344(4) .58054(5) .77284(3) .0452(4) Uani ? ? 1.00000 ? ?
Cl23 .53560(4) .79346(5) .79777(3) .0419(3) Uani ? ? 1.00000 ? ?
Cl24 .47960(4) .71796(5) .66516(3) .0416(3) Uani ? ? 1.00000 ? ?
Fe3 .64320(2) .22531(3) .988836(17) .0463(2) Uani ? ? 1.00000 ? ?
Cl31 .70806(11) .11469(15) 1.03212(8) .0485(9) Uani ? ? .50000 ? ?
Cl32 .53917(10) .16605(16) .96557(7) .0641(11) Uani ? ? .50000 ? ?
Cl33 .68111(13) .25733(16) .91822(8) .0694(12) Uani ? ? .50000 ? ?
Cl34 .6372(3) .3386(2) 1.03745(14) .0596(14) Uani ? ? .50000 ? ?
Cl31' .6725(2) .0933(2) 1.00732(19) .158(3) Uani ? ? .50000 ? ?
Cl32' .54422(15) .2340(3) .93836(16) .145(3) Uani ? ? .50000 ? ?
Cl33' .71972(16) .29114(18) .94837(12) .0942(17) Uani ? ? .50000 ? ?
Cl34' .6360(3) .3156(4) 1.05610(17) .098(3) Uani ? ? .50000 ? ?
O01 .3164(4) .6009(5) .6452(3) .118(5) Uani ? ? .50000 ? ?
O02 .3202(5) .5057(7) .5562(4) .167(8) Uani ? ? .50000 ? ?
H101a .3220(14) .4101(18) .6685(11) .036(8) Uiso ? ? 1.00000 ? ?
H101b .3649(15) .463(2) .7159(11) .041(8) Uiso ? ? 1.00000 ? ?
H1011a .2084(17) .384(2) .8109(13) .056(9) Uiso ? ? 1.00000 ? ?
H1011b .2596(18) .303(2) .8114(13) .060(10) Uiso ? ? 1.00000 ? ?
H1012a .147(2) .251(3) .7829(17) .088(14) Uiso ? ? 1.00000 ? ?
H1012b .184(2) .240(3) .7381(17) .090(15) Uiso ? ? 1.00000 ? ?
H1012c .128(2) .314(3) .7335(15) .078(13) Uiso ? ? 1.00000 ? ?
H1021a .1870(16) .470(2) .7274(11) .039(8) Uiso ? ? 1.00000 ? ?
H1021b .2442(17) .489(2) .7025(13) .057(10) Uiso ? ? 1.00000 ? ?
H1022a .233(2) .609(3) .7641(14) .076(12) Uiso ? ? 1.00000 ? ?
H1022b .300(2) .557(3) .7766(14) .074(12) Uiso ? ? 1.00000 ? ?
H1022c .243(2) .537(3) .8092(17) .087(14) Uiso ? ? 1.00000 ? ?
H13 .5227(14) .4188(18) .5704(10) .031(7) Uiso ? ? 1.00000 ? ?
H142a .5299(15) .360(2) .4427(12) .045(8) Uiso ? ? 1.00000 ? ?
H142b .5652(18) .337(2) .5013(14) .063(10) Uiso ? ? 1.00000 ? ?
H142c .5275(14) .430(2) .4854(11) .038(8) Uiso ? ? 1.00000 ? ?
H143a .4641(17) .221(2) .4308(14) .058(10) Uiso ? ? 1.00000 ? ?
H143b .412(2) .204(2) .4671(14) .067(11) Uiso ? ? 1.00000 ? ?
H143c .4915(18) .192(2) .4936(14) .058(10) Uiso ? ? 1.00000 ? ?
H144a .4046(16) .370(2) .4122(13) .054(9) Uiso ? ? 1.00000 ? ?
H144b .3942(16) .445(2) .4572(12) .054(9) Uiso ? ? 1.00000 ? ?
H144c .3519(17) .353(2) .4485(12) .049(9) Uiso ? ? 1.00000 ? ?
H15 .3600(13) .2525(17) .5320(10) .023(6) Uiso ? ? 1.00000 ? ?
H1a .2793(12) .2357(15) .5938(9) .017(6) Uiso ? ? 1.00000 ? ?
H1b .3081(13) .2451(16) .6526(10) .024(6) Uiso ? ? 1.00000 ? ?
H201a .5686(13) .437(2) .7886(10) .032(7) Uiso ? ? 1.00000 ? ?
H201b .6035(14) .3576(18) .8220(11) .031(7) Uiso ? ? 1.00000 ? ?
H2011a .4748(10) .431(2) .9456(11) .059(10) Uiso ? ? 1.00000 ? ?
H2011b .4440(16) .353(3) .9050(11) .22(4) Uiso ? ? 1.00000 ? ?
H2012a .363(2) .444(4) .912(2) .23(3) Uiso ? ? 1.00000 ? ?
H2012b .376(2) .434(4) .8522(19) .18(3) Uiso ? ? 1.00000 ? ?
H2012c .4080(12) .524(3) .888(2) .16(3) Uiso ? ? 1.00000 ? ?
H2021a .600(2) .484(3) .8737(19) .110(17) Uiso ? ? 1.00000 ? ?
H2021b .597(2) .467(3) .9346(16) .081(13) Uiso ? ? 1.00000 ? ?
H2022a .605(3) .604(3) .9248(18) .110(16) Uiso ? ? 1.00000 ? ?
H2022b .520(3) .571(4) .944(2) .14(2) Uiso ? ? 1.00000 ? ?
H2022c .528(4) .588(5) .873(3) .19(3) Uiso ? ? 1.00000 ? ?
H23 .7398(13) .2435(16) .7126(9) .019(6) Uiso ? ? 1.00000 ? ?
H242a .7585(18) .385(2) .5558(13) .063(10) Uiso ? ? 1.00000 ? ?
H242b .704(2) .451(3) .5754(14) .072(12) Uiso ? ? 1.00000 ? ?
H242c .688(2) .346(3) .5616(16) .087(16) Uiso ? ? 1.00000 ? ?
H243a .8221(16) .268(2) .5994(12) .048(9) Uiso ? ? 1.00000 ? ?
H243b .758(2) .221(2) .6109(14) .063(11) Uiso ? ? 1.00000 ? ?
H243c .8107(17) .241(2) .6564(13) .049(9) Uiso ? ? 1.00000 ? ?
H244a .8435(17) .429(2) .6365(13) .057(9) Uiso ? ? 1.00000 ? ?
H244b .8268(16) .400(2) .6911(13) .046(9) Uiso ? ? 1.00000 ? ?
H244c .785(2) .481(3) .6571(15) .082(13) Uiso ? ? 1.00000 ? ?
H25 .6340(14) .4385(19) .6314(11) .034(7) Uiso ? ? 1.00000 ? ?
H2a .5056(12) .4578(16) .7020(9) .020(6) Uiso ? ? 1.00000 ? ?
H2b .5360(11) .5031(16) .6566(9) .014(5) Uiso ? ? 1.00000 ? ?
H301a .5530(15) .1046(19) .8613(11) .038(8) Uiso ? ? 1.00000 ? ?
H301b .5281(13) .014(2) .8291(10) .033(7) Uiso ? ? 1.00000 ? ?
H3011a .4595(15) -.004(2) .9516(12) .044(8) Uiso ? ? 1.00000 ? ?
H3011b .512(2) -.002(2) .9150(14) .063(11) Uiso ? ? 1.00000 ? ?
H3012a .472(2) -.149(3) .9169(19) .103(16) Uiso ? ? 1.00000 ? ?
H3012b .457(2) -.118(3) .8563(19) .106(15) Uiso ? ? 1.00000 ? ?
H3012c .400(3) -.119(3) .8964(19) .106(17) Uiso ? ? 1.00000 ? ?
H3021a .3402(15) .012(2) .9024(12) .048(9) Uiso ? ? 1.00000 ? ?
H3021b .3310(17) .094(2) .8606(13) .058(10) Uiso ? ? 1.00000 ? ?
H3022a .312(2) .146(3) .9425(15) .079(12) Uiso ? ? 1.00000 ? ?
H3022b .380(2) .196(3) .9292(18) .098(17) Uiso ? ? 1.00000 ? ?
H3022c .391(2) .122(3) .9668(18) .091(16) Uiso ? ? 1.00000 ? ?
H33 .5485(13) -.0842(17) .6723(10) .025(7) Uiso ? ? 1.00000 ? ?
H342a .6978(15) -.204(2) .6415(12) .046(8) Uiso ? ? 1.00000 ? ?
H342b .6208(16) -.191(2) .6553(11) .041(8) Uiso ? ? 1.00000 ? ?
H342c .6881(16) -.186(2) .6993(13) .052(9) Uiso ? ? 1.00000 ? ?
H343a .7749(18) -.084(2) .6414(13) .064(10) Uiso ? ? 1.00000 ? ?
H343b .7729(16) -.057(2) .7046(13) .051(9) Uiso ? ? 1.00000 ? ?
H343c .7608(14) .013(2) .6557(11) .038(8) Uiso ? ? 1.00000 ? ?
H344a .6689(15) -.077(2) .5739(11) .041(8) Uiso ? ? 1.00000 ? ?
H344b .6525(16) .022(2) .5939(12) .053(9) Uiso ? ? 1.00000 ? ?
H344c .5973(16) -.054(2) .5894(11) .042(8) Uiso ? ? 1.00000 ? ?
H35 .7119(12) .0744(14) .7211(8) .012(5) Uiso ? ? 1.00000 ? ?
H3a .6401(13) .2152(17) .8041(10) .029(7) Uiso ? ? 1.00000 ? ?
H3b .7104(13) .1845(17) .7921(9) .025(6) Uiso ? ? 1.00000 ? ?
H43 .2814(13) .0866(16) .5566(10) .023(6) Uiso ? ? 1.00000 ? ?
H442a .354(2) -.168(3) .4901(16) .085(13) Uiso ? ? 1.00000 ? ?
H442b .403(2) -.149(3) .5464(15) .075(12) Uiso ? ? 1.00000 ? ?
H442c .3848(19) -.064(3) .5029(14) .070(12) Uiso ? ? 1.00000 ? ?
H443a .266(2) -.222(3) .5393(16) .086(13) Uiso ? ? 1.00000 ? ?
H443b .238(2) -.159(3) .5838(19) .110(17) Uiso ? ? 1.00000 ? ?
H443c .3187(19) -.206(2) .5922(14) .061(11) Uiso ? ? 1.00000 ? ?
H444a .2349(17) -.100(2) .4765(13) .063(10) Uiso ? ? 1.00000 ? ?
H444b .2681(17) -.004(2) .4840(13) .061(10) Uiso ? ? 1.00000 ? ?
H444c .2108(16) -.039(2) .5209(12) .049(9) Uiso ? ? 1.00000 ? ?
H45 .3988(12) -.1114(17) .6360(9) .023(6) Uiso ? ? 1.00000 ? ?
H4a .4403(13) .0038(17) .7522(10) .031(7) Uiso ? ? 1.00000 ? ?
H4b .4559(12) -.0812(17) .7232(9) .018(6) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 248 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 360 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 32 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Fe ? 0 12 .301 .845 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 32 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Fe1 O102 . . . 71.06(6) ?
O11 Fe1 O21 . . . 74.79(5) ?
O11 Fe1 O202 . . . 92.40(7) ?
O11 Fe1 O31 . . . 138.91(6) ?
O11 Fe1 O302 . . . 150.57(6) ?
O11 Fe1 O41 . . . 84.09(6) ?
O102 Fe1 O21 . . . 133.49(6) ?
O102 Fe1 O202 . . . 82.82(7) ?
O102 Fe1 O31 . . . 149.21(6) ?
O102 Fe1 O302 . . . 79.51(7) ?
O102 Fe1 O41 . . . 98.03(7) ?
O21 Fe1 O202 . . . 67.93(7) ?
O21 Fe1 O31 . . . 73.60(5) ?
O21 Fe1 O302 . . . 129.34(6) ?
O21 Fe1 O41 . . . 108.93(7) ?
O202 Fe1 O31 . . . 99.33(7) ?
O202 Fe1 O302 . . . 84.19(8) ?
O202 Fe1 O41 . . . 175.88(8) ?
O31 Fe1 O302 . . . 70.24(6) ?
O31 Fe1 O41 . . . 82.02(6) ?
O302 Fe1 O41 . . . 99.93(7) ?
Fe1 O11 C101 . . . 114.69(14) ?
Fe1 O11 C11 . . . 125.41(13) ?
C101 O11 C11 . . . 113.65(17) ?
O11 C101 C102 . . . 106.7(2) ?
O11 C101 H101a . . . 109.2(18) ?
O11 C101 H101b . . . 113.5(17) ?
C102 C101 H101a . . . 110.4(18) ?
C102 C101 H101b . . . 109.6(18) ?
H101a C101 H101b . . . 107(2) ?
C101 C102 O102 . . . 118.7(2) ?
C101 C102 N10 . . . 119.8(2) ?
O102 C102 N10 . . . 121.5(2) ?
Fe1 O102 C102 . . . 122.77(16) ?
C102 N10 C1011 . . . 119.4(2) ?
C102 N10 C1021 . . . 123.9(3) ?
C1011 N10 C1021 . . . 116.7(3) ?
N10 C1011 C1012 . . . 111.6(3) ?
N10 C1011 H1011a . . . 105(2) ?
N10 C1011 H1011b . . . 105(2) ?
C1012 C1011 H1011a . . . 114(2) ?
C1012 C1011 H1011b . . . 113(2) ?
H1011a C1011 H1011b . . . 107(3) ?
C1011 C1012 H1012a . . . 108(3) ?
C1011 C1012 H1012b . . . 111(3) ?
C1011 C1012 H1012c . . . 117(2) ?
H1012a C1012 H1012b . . . 109(4) ?
H1012a C1012 H1012c . . . 107(4) ?
H1012b C1012 H1012c . . . 105(3) ?
N10 C1021 C1022 . . . 113.0(3) ?
N10 C1021 H1021a . . . 106.3(19) ?
N10 C1021 H1021b . . . 109(2) ?
C1022 C1021 H1021a . . . 111(2) ?
C1022 C1021 H1021b . . . 113(2) ?
H1021a C1021 H1021b . . . 106(3) ?
C1021 C1022 H1022a . . . 117(2) ?
C1021 C1022 H1022b . . . 105(2) ?
C1021 C1022 H1022c . . . 114(2) ?
H1022a C1022 H1022b . . . 106(3) ?
H1022a C1022 H1022c . . . 108(3) ?
H1022b C1022 H1022c . . . 106(3) ?
O11 C11 C12 . . . 117.99(18) ?
O11 C11 C16 . . . 119.9(2) ?
C12 C11 C16 . . . 122.1(2) ?
C11 C12 C13 . . . 117.9(2) ?
C11 C12 C2 . . . 122.5(2) ?
C13 C12 C2 . . . 119.4(2) ?
C12 C13 C14 . . . 122.5(2) ?
C12 C13 H13 . . . 116.2(15) ?
C14 C13 H13 . . . 121.3(15) ?
C13 C14 C141 . . . 122.8(2) ?
C13 C14 C15 . . . 117.2(2) ?
C141 C14 C15 . . . 120.0(2) ?
C14 C141 C142 . . . 112.2(2) ?
C14 C141 C143 . . . 109.3(2) ?
C14 C141 C144 . . . 109.0(2) ?
C142 C141 C143 . . . 107.8(3) ?
C142 C141 C144 . . . 108.7(2) ?
C143 C141 C144 . . . 109.9(2) ?
C141 C142 H142a . . . 109.7(18) ?
C141 C142 H142b . . . 113(2) ?
C141 C142 H142c . . . 113.2(19) ?
H142a C142 H142b . . . 107(3) ?
H142a C142 H142c . . . 109(3) ?
H142b C142 H142c . . . 106(2) ?
C141 C143 H143a . . . 109.8(18) ?
C141 C143 H143b . . . 109(2) ?
C141 C143 H143c . . . 110.8(19) ?
H143a C143 H143b . . . 106(3) ?
H143a C143 H143c . . . 110(3) ?
H143b C143 H143c . . . 112(3) ?
C141 C144 H144a . . . 107.6(19) ?
C141 C144 H144b . . . 112.0(16) ?
C141 C144 H144c . . . 112.9(18) ?
H144a C144 H144b . . . 113(3) ?
H144a C144 H144c . . . 108(3) ?
H144b C144 H144c . . . 104(3) ?
C14 C15 C16 . . . 122.9(2) ?
C14 C15 H15 . . . 120.8(17) ?
C16 C15 H15 . . . 116.3(17) ?
C11 C16 C15 . . . 117.4(2) ?
C11 C16 C1 . . . 124.2(2) ?
C15 C16 C1 . . . 118.3(2) ?
C16 C1 C42 . . . 111.3(2) ?
C16 C1 H1a . . . 109.5(15) ?
C16 C1 H1b . . . 111.5(15) ?
C42 C1 H1a . . . 110.6(13) ?
C42 C1 H1b . . . 108.9(14) ?
H1a C1 H1b . . . 105(2) ?
Fe1 O21 C201 . . . 113.00(14) ?
Fe1 O21 C21 . . . 138.59(12) ?
C201 O21 C21 . . . 108.40(17) ?
O21 C201 C202 . . . 107.6(2) ?
O21 C201 H201a . . . 108.4(16) ?
O21 C201 H201b . . . 110.2(17) ?
C202 C201 H201a . . . 108.9(18) ?
C202 C201 H201b . . . 108(2) ?
H201a C201 H201b . . . 113(2) ?
C201 C202 O202 . . . 118.6(2) ?
C201 C202 N20 . . . 120.4(2) ?
O202 C202 N20 . . . 121.0(3) ?
Fe1 O202 C202 . . . 132.4(2) ?
C202 N20 C2011 . . . 118.3(3) ?
C202 N20 C2021 . . . 123.3(3) ?
C2011 N20 C2021 . . . 117.9(3) ?
N20 C2011 C2012 . . . 116.9(5) ?
N20 C2011 H2011a . . . 112.4(13) ?
N20 C2011 H2011b . . . 109(2) ?
C2012 C2011 H2011a . . . 108.1(15) ?
C2012 C2011 H2011b . . . 102(2) ?
H2011a C2011 H2011b . . . 108(2) ?
C2011 C2012 H2012a . . . 109(3) ?
C2011 C2012 H2012b . . . 109(3) ?
C2011 C2012 H2012c . . . 107.4(16) ?
H2012a C2012 H2012b . . . 106(4) ?
H2012a C2012 H2012c . . . 112(5) ?
H2012b C2012 H2012c . . . 113(4) ?
N20 C2021 C2022 . . . 112.6(3) ?
N20 C2021 H2021a . . . 109(3) ?
N20 C2021 H2021b . . . 120(2) ?
C2022 C2021 H2021a . . . 103(3) ?
C2022 C2021 H2021b . . . 92(2) ?
H2021a C2021 H2021b . . . 118(4) ?
C2021 C2022 H2022a . . . 104(3) ?
C2021 C2022 H2022b . . . 109(2) ?
C2021 C2022 H2022c . . . 96(4) ?
H2022a C2022 H2022b . . . 112(4) ?
H2022a C2022 H2022c . . . 122(5) ?
H2022b C2022 H2022c . . . 112(5) ?
O21 C21 C22 . . . 118.8(2) ?
O21 C21 C26 . . . 119.2(2) ?
C22 C21 C26 . . . 122.0(2) ?
C21 C22 C23 . . . 117.5(2) ?
C21 C22 C3 . . . 121.9(2) ?
C23 C22 C3 . . . 120.5(2) ?
C22 C23 C24 . . . 122.8(2) ?
C22 C23 H23 . . . 115.1(17) ?
C24 C23 H23 . . . 122.1(17) ?
C23 C24 C241 . . . 122.0(2) ?
C23 C24 C25 . . . 117.0(2) ?
C241 C24 C25 . . . 121.0(2) ?
C24 C241 C242 . . . 111.2(2) ?
C24 C241 C243 . . . 110.8(2) ?
C24 C241 C244 . . . 108.5(2) ?
C242 C241 C243 . . . 107.5(3) ?
C242 C241 C244 . . . 109.3(3) ?
C243 C241 C244 . . . 109.5(2) ?
C241 C242 H242a . . . 107(2) ?
C241 C242 H242b . . . 112(2) ?
C241 C242 H242c . . . 107(3) ?
H242a C242 H242b . . . 109(3) ?
H242a C242 H242c . . . 112(4) ?
H242b C242 H242c . . . 110(3) ?
C241 C243 H243a . . . 110.7(17) ?
C241 C243 H243b . . . 110(2) ?
C241 C243 H243c . . . 111(2) ?
H243a C243 H243b . . . 108(3) ?
H243a C243 H243c . . . 110(3) ?
H243b C243 H243c . . . 108(3) ?
C241 C244 H244a . . . 111.9(18) ?
C241 C244 H244b . . . 110.4(19) ?
C241 C244 H244c . . . 110(2) ?
H244a C244 H244b . . . 108(3) ?
H244a C244 H244c . . . 105(3) ?
H244b C244 H244c . . . 112(3) ?
C24 C25 C26 . . . 122.7(2) ?
C24 C25 H25 . . . 121(2) ?
C26 C25 H25 . . . 116(2) ?
C21 C26 C25 . . . 118.0(2) ?
C21 C26 C2 . . . 122.1(2) ?
C25 C26 C2 . . . 119.7(2) ?
C12 C2 C26 . . . 108.61(19) ?
C12 C2 H2a . . . 113.1(13) ?
C12 C2 H2b . . . 112.9(12) ?
C26 C2 H2a . . . 108.6(13) ?
C26 C2 H2b . . . 107.7(13) ?
H2a C2 H2b . . . 106(2) ?
Fe1 O31 C301 . . . 114.94(14) ?
Fe1 O31 C31 . . . 125.55(12) ?
C301 O31 C31 . . . 112.74(18) ?
O31 C301 C302 . . . 106.3(2) ?
O31 C301 H301a . . . 109.0(18) ?
O31 C301 H301b . . . 112.1(16) ?
C302 C301 H301a . . . 110(2) ?
C302 C301 H301b . . . 109.5(16) ?
H301a C301 H301b . . . 110(2) ?
C301 C302 O302 . . . 119.2(2) ?
C301 C302 N30 . . . 119.7(2) ?
O302 C302 N30 . . . 121.2(2) ?
Fe1 O302 C302 . . . 127.45(17) ?
C302 N30 C3011 . . . 123.7(3) ?
C302 N30 C3021 . . . 119.7(2) ?
C3011 N30 C3021 . . . 116.5(3) ?
N30 C3011 C3012 . . . 112.6(3) ?
N30 C3011 H3011a . . . 104.6(16) ?
N30 C3011 H3011b . . . 106(2) ?
C3012 C3011 H3011a . . . 114.4(17) ?
C3012 C3011 H3011b . . . 116(2) ?
H3011a C3011 H3011b . . . 102(3) ?
C3011 C3012 H3012a . . . 106(3) ?
C3011 C3012 H3012b . . . 109(3) ?
C3011 C3012 H3012c . . . 107(3) ?
H3012a C3012 H3012b . . . 113(4) ?
H3012a C3012 H3012c . . . 108(4) ?
H3012b C3012 H3012c . . . 114(4) ?
N30 C3021 C3022 . . . 112.5(3) ?
N30 C3021 H3021a . . . 105.3(18) ?
N30 C3021 H3021b . . . 107(2) ?
C3022 C3021 H3021a . . . 109.6(18) ?
C3022 C3021 H3021b . . . 111(2) ?
H3021a C3021 H3021b . . . 111(3) ?
C3021 C3022 H3022a . . . 110(2) ?
C3021 C3022 H3022b . . . 114(3) ?
C3021 C3022 H3022c . . . 113(3) ?
H3022a C3022 H3022b . . . 113(4) ?
H3022a C3022 H3022c . . . 111(4) ?
H3022b C3022 H3022c . . . 97(4) ?
O31 C31 C32 . . . 119.7(2) ?
O31 C31 C36 . . . 118.35(19) ?
C32 C31 C36 . . . 122.0(2) ?
C31 C32 C33 . . . 117.5(2) ?
C31 C32 C4 . . . 124.5(2) ?
C33 C32 C4 . . . 118.0(2) ?
C32 C33 C34 . . . 122.7(2) ?
C32 C33 H33 . . . 116.0(17) ?
C34 C33 H33 . . . 121.2(17) ?
C33 C34 C341 . . . 119.9(2) ?
C33 C34 C35 . . . 117.2(2) ?
C341 C34 C35 . . . 122.9(2) ?
C34 C341 C342 . . . 110.5(2) ?
C34 C341 C343 . . . 112.0(2) ?
C34 C341 C344 . . . 107.7(2) ?
C342 C341 C343 . . . 107.8(2) ?
C342 C341 C344 . . . 110.2(2) ?
C343 C341 C344 . . . 108.7(3) ?
C341 C342 H342a . . . 108.1(18) ?
C341 C342 H342b . . . 111.6(16) ?
C341 C342 H342c . . . 110(2) ?
H342a C342 H342b . . . 110(2) ?
H342a C342 H342c . . . 108(3) ?
H342b C342 H342c . . . 109(3) ?
C341 C343 H343a . . . 106(2) ?
C341 C343 H343b . . . 109(2) ?
C341 C343 H343c . . . 109.3(17) ?
H343a C343 H343b . . . 116(3) ?
H343a C343 H343c . . . 103(3) ?
H343b C343 H343c . . . 114(2) ?
C341 C344 H344a . . . 112.7(16) ?
C341 C344 H344b . . . 109.8(17) ?
C341 C344 H344c . . . 112.9(17) ?
H344a C344 H344b . . . 111(3) ?
H344a C344 H344c . . . 107(2) ?
H344b C344 H344c . . . 103(2) ?
C34 C35 C36 . . . 122.5(2) ?
C34 C35 H35 . . . 119.3(14) ?
C36 C35 H35 . . . 118.1(14) ?
C31 C36 C35 . . . 118.0(2) ?
C31 C36 C3 . . . 122.9(2) ?
C35 C36 C3 . . . 119.0(2) ?
C22 C3 C36 . . . 108.39(18) ?
C22 C3 H3a . . . 108.5(16) ?
C22 C3 H3b . . . 110.1(15) ?
C36 C3 H3a . . . 113.3(16) ?
C36 C3 H3b . . . 109.4(14) ?
H3a C3 H3b . . . 107(2) ?
Fe1 O41 C41 . . . 164.25(16) ?
O41 C41 C42 . . . 120.2(2) ?
O41 C41 C46 . . . 119.10(18) ?
C42 C41 C46 . . . 120.7(2) ?
C1 C42 C41 . . . 119.1(2) ?
C1 C42 C43 . . . 122.2(2) ?
C41 C42 C43 . . . 118.7(2) ?
C42 C43 C44 . . . 121.9(2) ?
C42 C43 H43 . . . 118.1(15) ?
C44 C43 H43 . . . 120.0(15) ?
C43 C44 C441 . . . 122.1(2) ?
C43 C44 C45 . . . 117.6(2) ?
C441 C44 C45 . . . 120.4(2) ?
C44 C441 C442 . . . 107.6(2) ?
C44 C441 C443 . . . 110.7(2) ?
C44 C441 C444 . . . 112.8(2) ?
C442 C441 C443 . . . 109.2(3) ?
C442 C441 C444 . . . 108.2(3) ?
C443 C441 C444 . . . 108.4(3) ?
C441 C442 H442a . . . 111(2) ?
C441 C442 H442b . . . 106(3) ?
C441 C442 H442c . . . 107(2) ?
H442a C442 H442b . . . 108(3) ?
H442a C442 H442c . . . 110(3) ?
H442b C442 H442c . . . 114(3) ?
C441 C443 H443a . . . 108(2) ?
C441 C443 H443b . . . 108(3) ?
C441 C443 H443c . . . 108(2) ?
H443a C443 H443b . . . 108(4) ?
H443a C443 H443c . . . 106(3) ?
H443b C443 H443c . . . 118(3) ?
C441 C444 H444a . . . 111(2) ?
C441 C444 H444b . . . 111.8(18) ?
C441 C444 H444c . . . 108.1(16) ?
H444a C444 H444b . . . 105(3) ?
H444a C444 H444c . . . 106(3) ?
H444b C444 H444c . . . 114(3) ?
C44 C45 C46 . . . 122.3(2) ?
C44 C45 H45 . . . 120.0(14) ?
C46 C45 H45 . . . 117.6(14) ?
C41 C46 C45 . . . 118.6(2) ?
C41 C46 C4 . . . 119.0(2) ?
C45 C46 C4 . . . 122.4(2) ?
C32 C4 C46 . . . 113.2(2) ?
C32 C4 H4a . . . 110.9(14) ?
C32 C4 H4b . . . 110.4(15) ?
C46 C4 H4a . . . 108.5(14) ?
C46 C4 H4b . . . 107.7(14) ?
H4a C4 H4b . . . 106(2) ?
Cl21 Fe2 Cl22 . . . 109.51(3) ?
Cl21 Fe2 Cl23 . . . 109.70(3) ?
Cl21 Fe2 Cl24 . . . 111.19(3) ?
Cl22 Fe2 Cl23 . . . 107.90(3) ?
Cl22 Fe2 Cl24 . . . 108.09(3) ?
Cl23 Fe2 Cl24 . . . 110.38(3) ?
Cl31 Fe3 Cl32 . . . 105.55(8) ?
Cl31 Fe3 Cl33 . . . 108.93(9) ?
Cl31 Fe3 Cl34 . . . 111.63(12) ?
Cl32 Fe3 Cl33 . . . 108.05(8) ?
Cl32 Fe3 Cl34 . . . 108.72(15) ?
Cl33 Fe3 Cl34 . . . 113.58(13) ?
Cl31' Fe3 Cl32' . . . 112.53(16) ?
Cl31' Fe3 Cl33' . . . 109.50(16) ?
Cl31' Fe3 Cl34' . . . 116.18(19) ?
Cl32' Fe3 Cl33' . . . 108.37(13) ?
Cl32' Fe3 Cl34' . . . 104.84(17) ?
Cl33' Fe3 Cl34' . . . 104.90(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O11 . . 2.2999(15) ?
Fe1 O102 . . 2.0639(17) ?
Fe1 O21 . . 2.4955(16) ?
Fe1 O202 . . 1.999(2) ?
Fe1 O31 . . 2.3647(16) ?
Fe1 O302 . . 2.0451(19) ?
Fe1 O41 . . 1.7921(16) ?
O11 C101 . . 1.435(3) ?
O11 C11 . . 1.417(3) ?
C101 C102 . . 1.513(4) ?
C101 H101a . . .97(3) ?
C101 H101b . . .98(3) ?
C102 O102 . . 1.257(3) ?
C102 N10 . . 1.315(3) ?
N10 C1011 . . 1.474(4) ?
N10 C1021 . . 1.464(4) ?
C1011 C1012 . . 1.498(5) ?
C1011 H1011a . . .97(3) ?
C1011 H1011b . . .99(3) ?
C1012 H1012a . . .92(5) ?
C1012 H1012b . . .92(5) ?
C1012 H1012c . . 1.04(4) ?
C1021 C1022 . . 1.503(6) ?
C1021 H1021a . . .88(3) ?
C1021 H1021b . . .92(4) ?
C1022 H1022a . . .95(4) ?
C1022 H1022b . . .95(4) ?
C1022 H1022c . . 1.00(5) ?
C11 C12 . . 1.387(3) ?
C11 C16 . . 1.397(3) ?
C12 C13 . . 1.397(3) ?
C12 C2 . . 1.516(3) ?
C13 C14 . . 1.385(3) ?
C13 H13 . . .96(3) ?
C14 C141 . . 1.532(4) ?
C14 C15 . . 1.396(4) ?
C141 C142 . . 1.535(4) ?
C141 C143 . . 1.529(4) ?
C141 C144 . . 1.537(4) ?
C142 H142a . . .93(3) ?
C142 H142b . . 1.05(3) ?
C142 H142c . . .94(3) ?
C143 H143a . . 1.02(4) ?
C143 H143b . . .92(4) ?
C143 H143c . . 1.03(3) ?
C144 H144a . . .94(4) ?
C144 H144b . . 1.04(3) ?
C144 H144c . . .97(3) ?
C15 C16 . . 1.389(4) ?
C15 H15 . . .91(2) ?
C16 C1 . . 1.516(3) ?
C1 C42 . . 1.510(3) ?
C1 H1a . . .97(2) ?
C1 H1b . . .96(3) ?
O21 C201 . . 1.440(3) ?
O21 C21 . . 1.423(3) ?
C201 C202 . . 1.490(4) ?
C201 H201a . . .94(3) ?
C201 H201b . . .90(3) ?
C202 O202 . . 1.264(3) ?
C202 N20 . . 1.316(4) ?
N20 C2011 . . 1.473(7) ?
N20 C2021 . . 1.480(5) ?
C2011 C2012 . . 1.386(9) ?
C2011 H2011a . . 1.04(3) ?
C2011 H2011b . . .93(4) ?
C2012 H2012a . . 1.03(5) ?
C2012 H2012b . . 1.02(5) ?
C2012 H2012c . . .99(4) ?
C2021 C2022 . . 1.501(6) ?
C2021 H2021a . . .89(5) ?
C2021 H2021b . . .99(4) ?
C2022 H2022a . . 1.08(5) ?
C2022 H2022b . . 1.24(6) ?
C2022 H2022c . . 1.05(7) ?
C21 C22 . . 1.398(3) ?
C21 C26 . . 1.386(3) ?
C22 C23 . . 1.397(4) ?
C22 C3 . . 1.515(3) ?
C23 C24 . . 1.391(3) ?
C23 H23 . . .88(2) ?
C24 C241 . . 1.539(4) ?
C24 C25 . . 1.393(3) ?
C241 C242 . . 1.521(5) ?
C241 C243 . . 1.528(4) ?
C241 C244 . . 1.525(4) ?
C242 H242a . . .93(4) ?
C242 H242b . . 1.04(4) ?
C242 H242c . . .93(4) ?
C243 H243a . . 1.01(3) ?
C243 H243b . . .88(4) ?
C243 H243c . . .92(3) ?
C244 H244a . . .98(4) ?
C244 H244b . . .96(3) ?
C244 H244c . . .99(4) ?
C25 C26 . . 1.392(4) ?
C25 H25 . . .87(3) ?
C26 C2 . . 1.514(3) ?
C2 H2a . . .98(3) ?
C2 H2b . . .99(2) ?
O31 C301 . . 1.442(3) ?
O31 C31 . . 1.421(3) ?
C301 C302 . . 1.518(4) ?
C301 H301a . . .95(3) ?
C301 H301b . . 1.01(3) ?
C302 O302 . . 1.247(3) ?
C302 N30 . . 1.323(4) ?
N30 C3011 . . 1.474(5) ?
N30 C3021 . . 1.479(4) ?
C3011 C3012 . . 1.498(7) ?
C3011 H3011a . . 1.05(3) ?
C3011 H3011b . . .92(4) ?
C3012 H3012a . . .91(5) ?
C3012 H3012b . . 1.03(5) ?
C3012 H3012c . . .96(5) ?
C3021 C3022 . . 1.479(7) ?
C3021 H3021a . . 1.02(3) ?
C3021 H3021b . . .94(3) ?
C3022 H3022a . . 1.00(4) ?
C3022 H3022b . . .97(5) ?
C3022 H3022c . . .98(4) ?
C31 C32 . . 1.396(3) ?
C31 C36 . . 1.390(3) ?
C32 C33 . . 1.391(4) ?
C32 C4 . . 1.515(3) ?
C33 C34 . . 1.396(3) ?
C33 H33 . . .93(2) ?
C34 C341 . . 1.529(4) ?
C34 C35 . . 1.389(3) ?
C341 C342 . . 1.532(4) ?
C341 C343 . . 1.533(4) ?
C341 C344 . . 1.527(4) ?
C342 H342a . . 1.00(3) ?
C342 H342b . . 1.01(3) ?
C342 H342c . . .94(3) ?
C343 H343a . . 1.00(4) ?
C343 H343b . . .99(3) ?
C343 H343c . . .95(3) ?
C344 H344a . . .96(3) ?
C344 H344b . . .99(3) ?
C344 H344c . . 1.01(3) ?
C35 C36 . . 1.393(3) ?
C35 H35 . . .93(2) ?
C36 C3 . . 1.517(3) ?
C3 H3a . . .93(3) ?
C3 H3b . . 1.00(2) ?
O41 C41 . . 1.335(3) ?
C41 C42 . . 1.401(3) ?
C41 C46 . . 1.405(3) ?
C42 C43 . . 1.391(3) ?
C43 C44 . . 1.399(3) ?
C43 H43 . . .95(2) ?
C44 C441 . . 1.539(4) ?
C44 C45 . . 1.400(3) ?
C441 C442 . . 1.544(5) ?
C441 C443 . . 1.525(5) ?
C441 C444 . . 1.523(4) ?
C442 H442a . . 1.02(4) ?
C442 H442b . . .98(4) ?
C442 H442c . . 1.02(4) ?
C443 H443a . . 1.01(4) ?
C443 H443b . . 1.04(5) ?
C443 H443c . . .98(3) ?
C444 H444a . . .98(3) ?
C444 H444b . . 1.00(4) ?
C444 H444c . . 1.02(3) ?
C45 C46 . . 1.383(3) ?
C45 H45 . . .95(3) ?
C46 C4 . . 1.509(3) ?
C4 H4a . . 1.00(3) ?
C4 H4b . . .91(3) ?
Fe2 Cl21 . . 2.1912(8) ?
Fe2 Cl22 . . 2.2105(9) ?
Fe2 Cl23 . . 2.1759(8) ?
Fe2 Cl24 . . 2.1942(8) ?
Fe3 Cl31 . . 2.248(2) ?
Fe3 Cl32 . . 2.224(2) ?
Fe3 Cl33 . . 2.157(2) ?
Fe3 Cl34 . . 2.110(4) ?
Fe3 Cl31' . . 2.065(4) ?
Fe3 Cl32' . . 2.155(3) ?
Fe3 Cl33' . . 2.225(3) ?
Fe3 Cl34' . . 2.220(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
