# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Francisco M. Romero'
_publ_contact_author_email       FMRM@UV.ES

_publ_section_title              
;
Structural, Thermal and Photomagnetic Properties
of Spin Crossover [Fe(bpp)2]2+ Salts bearing [Cr(L)(ox)2]- Anions
;
loop_
_publ_author_name
'Francisco M. Romero'
'Saket Asthana'
'Miguel Clemente-Leon'
'Eugenio Coronado'
'Cedric Desplanches'
;
M.C.Gimenez-Lopez
;
'Jean-Francois Letard'

# Attachment 'C38H40ClCrFeN12O17.cif'

data_febppcrcl_
_database_code_depnum_ccdc_archive 'CCDC 719408'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Cl Cr Fe N12 O17'
_chemical_formula_weight         1080.12

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'
H H 0.0000 0.0000 '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'
Cr Cr 0.3209 0.6236 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1194(2)
_cell_length_b                   21.5445(3)
_cell_length_c                   16.9346(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8450(10)
_cell_angle_gamma                90.00
_cell_volume                     4711.71(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11020
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       ?
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21187
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10782
_reflns_number_gt                7114
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10782
_refine_ls_number_parameters     655
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.008

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7971(2) 0.97496(15) 0.8268(2) 0.0182(7) Uani 1 1 d . . .
C2 C 0.7084(3) 0.96875(16) 0.7347(2) 0.0201(7) Uani 1 1 d . . .
C3 C 0.7549(2) 1.14238(15) 0.6964(2) 0.0177(7) Uani 1 1 d . . .
C4 C 0.6470(2) 1.16988(15) 0.6771(2) 0.0174(7) Uani 1 1 d . . .
C5 C 0.4912(3) 1.02031(16) 0.8130(2) 0.0216(7) Uani 1 1 d . . .
H5 H 0.4874 0.9963 0.7662 0.026 Uiso 1 1 calc R . .
C6 C 0.4164(3) 1.01247(17) 0.8455(2) 0.0289(8) Uani 1 1 d . . .
H6 H 0.3628 0.9841 0.8209 0.035 Uiso 1 1 calc R . .
C7 C 0.4237(3) 1.04835(19) 0.9163(2) 0.0333(9) Uani 1 1 d . . .
H7 H 0.3745 1.0441 0.9395 0.040 Uiso 1 1 calc R . .
C8 C 0.5029(3) 1.08961(18) 0.9515(2) 0.0297(9) Uani 1 1 d . . .
H8 H 0.5086 1.1131 0.9993 0.036 Uiso 1 1 calc R . .
C9 C 0.5750(3) 1.09636(16) 0.9157(2) 0.0216(7) Uani 1 1 d . . .
C10 C 0.6610(3) 1.14144(16) 0.9458(2) 0.0205(7) Uani 1 1 d . . .
C11 C 0.6802(3) 1.18242(18) 1.0131(2) 0.0293(9) Uani 1 1 d . . .
H11 H 0.6394 1.1815 1.0445 0.035 Uiso 1 1 calc R . .
C12 C 0.7595(3) 1.22460(18) 1.0336(2) 0.0344(10) Uani 1 1 d . . .
H12 H 0.7716 1.2530 1.0780 0.041 Uiso 1 1 calc R . .
C13 C 0.8204(3) 1.22433(18) 0.9882(2) 0.0329(9) Uani 1 1 d . . .
H13 H 0.8752 1.2521 1.0018 0.039 Uiso 1 1 calc R . .
C14 C 0.7993(3) 1.18210(17) 0.9217(2) 0.0268(8) Uani 1 1 d . . .
H14 H 0.8410 1.1820 0.8909 0.032 Uiso 1 1 calc R . .
C15 C 1.4692(3) 1.35159(17) 1.6489(2) 0.0251(8) Uani 1 1 d . . .
H15 H 1.5263 1.3662 1.6960 0.030 Uiso 1 1 calc R . .
C16 C 1.3759(3) 1.38101(17) 1.6096(2) 0.0257(8) Uani 1 1 d . . .
H16 H 1.3570 1.4194 1.6236 0.031 Uiso 1 1 calc R . .
C17 C 1.3155(2) 1.34107(16) 1.5440(2) 0.0197(7) Uani 1 1 d . . .
C18 C 1.2093(2) 1.34476(15) 1.4783(2) 0.0195(7) Uani 1 1 d . . .
C19 C 1.1430(3) 1.39484(17) 1.4669(2) 0.0244(8) Uani 1 1 d . . .
H19 H 1.1638 1.4295 1.5025 0.029 Uiso 1 1 calc R . .
C20 C 1.0439(3) 1.39147(17) 1.4001(2) 0.0261(8) Uani 1 1 d . . .
H20 H 0.9976 1.4241 1.3911 0.031 Uiso 1 1 calc R . .
C21 C 1.0156(3) 1.34028(16) 1.3484(2) 0.0237(8) Uani 1 1 d . . .
H21 H 0.9499 1.3377 1.3039 0.028 Uiso 1 1 calc R . .
C22 C 1.0856(2) 1.29230(16) 1.3627(2) 0.0193(7) Uani 1 1 d . . .
C23 C 1.0681(3) 1.23608(16) 1.3102(2) 0.0234(8) Uani 1 1 d . . .
C24 C 0.9820(3) 1.2140(2) 1.2396(3) 0.0512(13) Uani 1 1 d . . .
H24 H 0.9165 1.2317 1.2144 0.061 Uiso 1 1 calc R . .
C25 C 1.0158(3) 1.1606(2) 1.2161(3) 0.0541(14) Uani 1 1 d . . .
H25 H 0.9766 1.1347 1.1706 0.065 Uiso 1 1 calc R . .
C26 C 1.4058(3) 1.31731(17) 1.2599(2) 0.0259(8) Uani 1 1 d . . .
H26 H 1.4067 1.3456 1.2187 0.031 Uiso 1 1 calc R . .
C27 C 1.4765(3) 1.27053(16) 1.2964(2) 0.0243(8) Uani 1 1 d . . .
H27 H 1.5337 1.2604 1.2850 0.029 Uiso 1 1 calc R . .
C28 C 1.4429(3) 1.24138(16) 1.3551(2) 0.0192(7) Uani 1 1 d . . .
C29 C 1.4821(2) 1.18698(16) 1.4105(2) 0.0192(7) Uani 1 1 d . . .
C30 C 1.5711(3) 1.15391(17) 1.4208(2) 0.0240(8) Uani 1 1 d . . .
H30 H 1.6127 1.1660 1.3928 0.029 Uiso 1 1 calc R . .
C31 C 1.5956(3) 1.10236(16) 1.4743(2) 0.0243(8) Uani 1 1 d . . .
H31 H 1.6556 1.0801 1.4833 0.029 Uiso 1 1 calc R . .
C32 C 1.5329(3) 1.08343(16) 1.5142(2) 0.0225(8) Uani 1 1 d . . .
H32 H 1.5490 1.0484 1.5493 0.027 Uiso 1 1 calc R . .
C33 C 1.4441(2) 1.11838(15) 1.50047(19) 0.0177(7) Uani 1 1 d . . .
C34 C 1.3678(3) 1.10453(15) 1.5359(2) 0.0191(7) Uani 1 1 d . . .
C35 C 1.3586(3) 1.05508(17) 1.5857(2) 0.0255(8) Uani 1 1 d . . .
H35 H 1.4041 1.0221 1.6081 0.031 Uiso 1 1 calc R . .
C36 C 1.2668(3) 1.06602(18) 1.5943(2) 0.0300(9) Uani 1 1 d . . .
H36 H 1.2382 1.0412 1.6239 0.036 Uiso 1 1 calc R . .
C100 C 0.9134(7) 1.4999(4) 1.1449(5) 0.126(3) Uani 1 1 d D . .
H10A H 0.8920 1.5391 1.1161 0.190 Uiso 1 1 calc R . .
H10B H 0.9736 1.5059 1.1976 0.190 Uiso 1 1 calc R . .
H10C H 0.8584 1.4828 1.1577 0.190 Uiso 1 1 calc R . .
C101 C 0.9375(6) 1.4585(3) 1.0905(5) 0.105(2) Uani 1 1 d D . .
H10D H 0.9926 1.4757 1.0768 0.126 Uiso 1 1 calc R . .
H10E H 0.8772 1.4524 1.0369 0.126 Uiso 1 1 calc R . .
O1 O 0.77979(16) 1.01738(10) 0.87367(13) 0.0169(5) Uani 1 1 d . . .
O2 O 0.63718(16) 1.01043(10) 0.71716(13) 0.0185(5) Uani 1 1 d . . .
O1W O 0.9149(2) 0.05134(13) 0.04736(16) 0.0319(6) Uani 1 1 d D . .
O3 O 0.78582(16) 1.10365(10) 0.75939(13) 0.0164(5) Uani 1 1 d . . .
O2W O 1.1797(2) 1.40313(14) 1.2595(2) 0.0393(7) Uani 1 1 d D . .
O4 O 0.59824(16) 1.14227(10) 0.71731(13) 0.0175(5) Uani 1 1 d . . .
O3W O 0.8084(3) 0.01259(15) 0.1461(2) 0.0489(8) Uani 1 1 d D . .
O5 O 0.87312(18) 0.94172(12) 0.84930(14) 0.0275(6) Uani 1 1 d . . .
O4W O 1.0268(3) 1.3385(2) 1.0139(3) 0.0699(11) Uani 1 1 d D . .
O6 O 0.71132(19) 0.92658(12) 0.68792(15) 0.0333(7) Uani 1 1 d . . .
O7 O 0.80450(17) 1.15792(11) 0.65470(15) 0.0253(6) Uani 1 1 d . . .
O8 O 0.61614(18) 1.21445(10) 0.62881(15) 0.0222(5) Uani 1 1 d . . .
O9 O 0.6994(3) 0.41620(17) 0.8204(2) 0.0692(11) Uani 1 1 d . . .
O10 O 0.8679(3) 0.3825(5) 0.8555(3) 0.214(4) Uani 1 1 d . . .
O11 O 0.7510(3) 0.37818(16) 0.71546(18) 0.0549(9) Uani 1 1 d . . .
O12 O 0.7322(5) 0.3123(2) 0.8137(3) 0.123(2) Uani 1 1 d . . .
O100 O 0.9701(2) 1.39940(15) 1.1352(2) 0.0512(8) Uani 1 1 d . . .
H100 H 0.9230 1.3849 1.1459 0.077 Uiso 1 1 calc R . .
Cr Cr 0.67985(4) 1.07908(2) 0.80019(3) 0.01444(14) Uani 1 1 d . . .
Fe Fe 1.28971(3) 1.22348(2) 1.43591(3) 0.01700(14) Uani 1 1 d . . .
Cl Cl 0.76471(8) 0.37225(7) 0.80302(7) 0.0552(4) Uani 1 1 d . . .
N1 N 0.5690(2) 1.06142(13) 0.84646(16) 0.0176(6) Uani 1 1 d . . .
N2 N 0.7211(2) 1.14145(12) 0.89993(16) 0.0186(6) Uani 1 1 d . . .
N3 N 1.4633(2) 1.29813(13) 1.60745(17) 0.0211(6) Uani 1 1 d . . .
H3 H 1.5134 1.2720 1.6207 0.025 Uiso 1 1 calc R . .
N4 N 1.3699(2) 1.28985(13) 1.54260(17) 0.0191(6) Uani 1 1 d . . .
N5 N 1.1805(2) 1.29462(13) 1.42697(17) 0.0178(6) Uani 1 1 d . . .
N6 N 1.1488(2) 1.19763(13) 1.32849(18) 0.0231(7) Uani 1 1 d . . .
N7 N 1.1150(2) 1.15205(14) 1.2697(2) 0.0357(8) Uani 1 1 d . . .
H7A H 1.1522 1.1213 1.2668 0.043 Uiso 1 1 calc R . .
N8 N 1.3351(2) 1.31471(13) 1.29466(17) 0.0235(7) Uani 1 1 d . . .
H8A H 1.2829 1.3393 1.2809 0.028 Uiso 1 1 calc R . .
N9 N 1.3565(2) 1.26884(13) 1.35373(17) 0.0201(6) Uani 1 1 d . . .
N10 N 1.4213(2) 1.16944(12) 1.45055(16) 0.0171(6) Uani 1 1 d . . .
N11 N 1.2871(2) 1.14354(13) 1.51568(17) 0.0218(6) Uani 1 1 d . . .
N12 N 1.2263(2) 1.11887(14) 1.55232(18) 0.0262(7) Uani 1 1 d . . .
H121 H 1.1691 1.1350 1.5491 0.050 Uiso 1 1 calc . . .
H4W2 H 1.061(4) 1.318(2) 1.061(2) 0.060 Uiso 1 1 d D . .
H3W1 H 0.799(4) 0.0458(15) 0.169(3) 0.060 Uiso 1 1 d D . .
H1W1 H 0.9789(15) 0.053(2) 0.066(3) 0.060 Uiso 1 1 d D . .
H2W1 H 1.196(4) 1.4276(18) 1.301(2) 0.060 Uiso 1 1 d D . .
H3W2 H 0.834(4) 0.022(2) 0.112(3) 0.060 Uiso 1 1 d D . .
H2W2 H 1.118(2) 1.397(2) 1.223(2) 0.060 Uiso 1 1 d D . .
H4W1 H 0.998(4) 1.364(2) 1.037(3) 0.060 Uiso 1 1 d D . .
H1W2 H 0.891(3) 0.046(2) -0.0066(13) 0.060 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0175(17) 0.0163(17) 0.0190(16) 0.0011(14) 0.0055(14) -0.0018(14)
C2 0.0194(18) 0.0189(18) 0.0204(17) 0.0000(15) 0.0065(14) -0.0019(14)
C3 0.0128(16) 0.0171(17) 0.0195(16) -0.0021(14) 0.0027(13) -0.0016(13)
C4 0.0148(16) 0.0170(17) 0.0170(16) -0.0025(14) 0.0032(13) -0.0016(14)
C5 0.0194(17) 0.0205(18) 0.0237(17) 0.0035(15) 0.0074(14) 0.0005(14)
C6 0.0232(19) 0.027(2) 0.039(2) 0.0050(17) 0.0151(17) -0.0012(16)
C7 0.029(2) 0.041(2) 0.040(2) 0.0109(19) 0.0250(18) 0.0044(18)
C8 0.030(2) 0.039(2) 0.0244(18) 0.0025(17) 0.0157(16) 0.0057(18)
C9 0.0216(18) 0.0242(19) 0.0207(17) 0.0057(15) 0.0102(14) 0.0068(15)
C10 0.0259(19) 0.0223(18) 0.0140(16) 0.0031(14) 0.0086(14) 0.0090(15)
C11 0.034(2) 0.034(2) 0.0205(18) -0.0042(16) 0.0108(16) 0.0097(18)
C12 0.036(2) 0.032(2) 0.027(2) -0.0118(17) 0.0047(17) 0.0052(18)
C13 0.031(2) 0.028(2) 0.031(2) -0.0130(17) 0.0035(17) -0.0062(17)
C14 0.0212(19) 0.031(2) 0.0276(19) -0.0035(16) 0.0087(15) -0.0037(16)
C15 0.0196(18) 0.030(2) 0.0212(17) -0.0055(16) 0.0036(14) -0.0020(15)
C16 0.0245(19) 0.0227(19) 0.0271(18) -0.0068(15) 0.0074(15) 0.0004(15)
C17 0.0162(17) 0.0222(18) 0.0200(17) -0.0024(14) 0.0066(14) 0.0020(14)
C18 0.0156(17) 0.0206(18) 0.0227(17) -0.0004(14) 0.0082(14) 0.0036(14)
C19 0.0227(19) 0.0224(19) 0.0257(18) -0.0059(15) 0.0073(15) 0.0062(15)
C20 0.0199(18) 0.026(2) 0.0308(19) -0.0037(17) 0.0090(15) 0.0099(15)
C21 0.0156(17) 0.028(2) 0.0250(17) -0.0014(16) 0.0060(14) 0.0039(15)
C22 0.0135(16) 0.0251(19) 0.0196(16) -0.0038(14) 0.0070(13) 0.0012(14)
C23 0.0159(17) 0.0219(19) 0.0268(18) -0.0046(15) 0.0030(14) 0.0047(14)
C24 0.027(2) 0.043(3) 0.059(3) -0.029(2) -0.008(2) 0.011(2)
C25 0.030(2) 0.048(3) 0.056(3) -0.033(2) -0.011(2) 0.008(2)
C26 0.029(2) 0.028(2) 0.0219(17) 0.0006(16) 0.0120(15) -0.0073(16)
C27 0.0228(19) 0.027(2) 0.0262(18) -0.0022(16) 0.0137(15) -0.0033(16)
C28 0.0183(17) 0.0222(18) 0.0188(16) -0.0037(14) 0.0093(14) -0.0017(14)
C29 0.0178(17) 0.0213(18) 0.0184(16) -0.0057(14) 0.0073(14) -0.0026(14)
C30 0.0204(18) 0.027(2) 0.0258(18) -0.0038(16) 0.0106(15) 0.0001(15)
C31 0.0186(18) 0.0242(19) 0.0281(19) -0.0065(16) 0.0074(15) 0.0057(15)
C32 0.0235(18) 0.0161(18) 0.0207(17) -0.0035(14) 0.0015(14) 0.0034(14)
C33 0.0193(17) 0.0166(17) 0.0145(15) -0.0016(14) 0.0041(13) -0.0001(14)
C34 0.0190(17) 0.0181(17) 0.0179(16) -0.0034(14) 0.0051(14) -0.0003(14)
C35 0.031(2) 0.0205(19) 0.0228(17) 0.0031(15) 0.0088(15) 0.0033(16)
C36 0.036(2) 0.028(2) 0.0267(19) 0.0072(16) 0.0139(17) -0.0050(17)
C100 0.176(9) 0.113(7) 0.122(7) -0.008(5) 0.093(7) 0.012(6)
C101 0.098(6) 0.113(6) 0.106(6) 0.018(5) 0.043(5) 0.009(5)
O1 0.0198(12) 0.0165(12) 0.0134(10) -0.0018(9) 0.0058(9) 0.0004(9)
O2 0.0178(12) 0.0163(12) 0.0181(11) -0.0016(9) 0.0038(9) 0.0013(9)
O1W 0.0287(15) 0.0435(17) 0.0215(13) -0.0046(13) 0.0081(12) -0.0071(13)
O3 0.0141(11) 0.0182(12) 0.0158(11) 0.0040(10) 0.0049(9) 0.0011(9)
O2W 0.0277(15) 0.0399(18) 0.0516(19) -0.0056(14) 0.0173(14) 0.0030(13)
O4 0.0159(12) 0.0182(12) 0.0197(11) 0.0018(9) 0.0084(9) 0.0028(9)
O3W 0.058(2) 0.0416(19) 0.069(2) -0.0020(17) 0.0483(18) -0.0064(16)
O5 0.0243(13) 0.0298(14) 0.0224(12) -0.0024(11) 0.0033(10) 0.0111(11)
O4W 0.042(2) 0.102(4) 0.071(3) -0.008(2) 0.0278(19) -0.015(2)
O6 0.0303(14) 0.0331(16) 0.0252(13) -0.0155(12) -0.0006(11) 0.0088(12)
O7 0.0182(13) 0.0341(15) 0.0275(13) 0.0120(11) 0.0132(11) 0.0039(11)
O8 0.0221(13) 0.0193(13) 0.0250(12) 0.0066(10) 0.0094(10) 0.0045(10)
O9 0.094(3) 0.064(2) 0.075(2) -0.0089(19) 0.060(2) -0.011(2)
O10 0.038(3) 0.509(14) 0.069(3) 0.008(5) -0.006(2) -0.004(5)
O11 0.067(2) 0.064(2) 0.0388(17) 0.0099(16) 0.0265(16) -0.0021(18)
O12 0.222(6) 0.067(3) 0.152(4) 0.060(3) 0.150(5) 0.063(3)
O100 0.0340(17) 0.055(2) 0.069(2) 0.0135(17) 0.0250(16) -0.0034(15)
Cr 0.0143(3) 0.0152(3) 0.0137(3) -0.0004(2) 0.0056(2) 0.0003(2)
Fe 0.0148(2) 0.0168(3) 0.0196(3) -0.00024(19) 0.00727(19) 0.00313(19)
Cl 0.0313(6) 0.0981(11) 0.0375(6) 0.0213(6) 0.0152(5) 0.0074(6)
N1 0.0164(14) 0.0187(15) 0.0185(13) 0.0023(12) 0.0078(11) 0.0027(11)
N2 0.0174(14) 0.0188(15) 0.0187(14) 0.0007(12) 0.0064(11) 0.0024(12)
N3 0.0147(14) 0.0255(16) 0.0204(14) 0.0019(13) 0.0042(12) 0.0031(12)
N4 0.0155(14) 0.0199(15) 0.0208(14) 0.0012(12) 0.0063(11) 0.0020(12)
N5 0.0139(14) 0.0184(15) 0.0220(14) -0.0034(12) 0.0082(11) 0.0013(11)
N6 0.0213(15) 0.0195(15) 0.0267(15) -0.0074(13) 0.0078(12) 0.0021(12)
N7 0.0296(18) 0.0253(18) 0.0411(18) -0.0185(15) 0.0028(15) 0.0058(14)
N8 0.0233(16) 0.0218(16) 0.0240(15) 0.0060(13) 0.0083(12) 0.0030(13)
N9 0.0206(15) 0.0197(15) 0.0202(14) 0.0018(12) 0.0086(12) 0.0004(12)
N10 0.0157(14) 0.0180(15) 0.0174(13) -0.0047(12) 0.0065(11) 0.0004(11)
N11 0.0226(15) 0.0234(16) 0.0222(15) 0.0016(12) 0.0120(12) 0.0004(13)
N12 0.0243(16) 0.0275(17) 0.0322(17) 0.0019(14) 0.0169(14) -0.0015(13)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O5 1.217(4) . ?
C1 O1 1.297(4) . ?
C1 C2 1.561(4) . ?
C2 O6 1.217(4) . ?
C2 O2 1.290(4) . ?
C3 O7 1.224(4) . ?
C3 O3 1.284(4) . ?
C3 C4 1.542(5) . ?
C4 O8 1.221(4) . ?
C4 O4 1.293(4) . ?
C5 N1 1.345(4) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.366(4) . ?
C9 C10 1.475(5) . ?
C10 N2 1.362(4) . ?
C10 C11 1.379(5) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.339(4) . ?
C14 H14 0.9300 . ?
C15 N3 1.334(5) . ?
C15 C16 1.367(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 N4 1.350(4) . ?
C17 C18 1.465(4) . ?
C18 N5 1.342(4) . ?
C18 C19 1.389(5) . ?
C19 C20 1.401(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9300 . ?
C22 N5 1.343(4) . ?
C22 C23 1.463(5) . ?
C23 N6 1.339(4) . ?
C23 C24 1.400(5) . ?
C24 C25 1.364(6) . ?
C24 H24 0.9300 . ?
C25 N7 1.339(5) . ?
C25 H25 0.9300 . ?
C26 N8 1.349(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(5) . ?
C27 H27 0.9300 . ?
C28 N9 1.348(4) . ?
C28 C29 1.463(5) . ?
C29 N10 1.345(4) . ?
C29 C30 1.392(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(5) . ?
C32 H32 0.9300 . ?
C33 N10 1.345(4) . ?
C33 C34 1.459(5) . ?
C34 N11 1.344(4) . ?
C34 C35 1.397(5) . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 N12 1.342(5) . ?
C36 H36 0.9300 . ?
C100 C101 1.419(5) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 O100 1.458(8) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
O1 Cr 1.971(2) . ?
O2 Cr 1.960(2) . ?
O1W H1W1 0.828(19) . ?
O1W H1W2 0.845(19) . ?
O3 Cr 1.958(2) . ?
O2W H2W1 0.832(19) . ?
O2W H2W2 0.852(19) . ?
O4 Cr 1.961(2) . ?
O3W H3W1 0.855(19) . ?
O3W H3W2 0.822(19) . ?
O4W H4W2 0.861(19) . ?
O4W H4W1 0.862(19) . ?
O9 Cl 1.433(4) . ?
O10 Cl 1.383(4) . ?
O11 Cl 1.421(3) . ?
O12 Cl 1.406(5) . ?
O100 H100 0.8200 . ?
Cr N2 2.050(3) . ?
Cr N1 2.050(3) . ?
Fe N10 2.121(3) . ?
Fe N5 2.135(3) . ?
Fe N6 2.157(3) . ?
Fe N11 2.198(3) . ?
Fe N9 2.201(3) . ?
Fe N4 2.222(3) . ?
N3 N4 1.344(4) . ?
N3 H3 0.8600 . ?
N6 N7 1.342(4) . ?
N7 H7A 0.8600 . ?
N8 N9 1.351(4) . ?
N8 H8A 0.8600 . ?
N11 N12 1.355(4) . ?
N12 H121 0.8600 . ?

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
O5 C1 O1 125.7(3) . . ?
O5 C1 C2 120.8(3) . . ?
O1 C1 C2 113.5(3) . . ?
O6 C2 O2 126.7(3) . . ?
O6 C2 C1 119.3(3) . . ?
O2 C2 C1 114.0(3) . . ?
O7 C3 O3 125.1(3) . . ?
O7 C3 C4 121.3(3) . . ?
O3 C3 C4 113.6(3) . . ?
O8 C4 O4 126.3(3) . . ?
O8 C4 C3 119.9(3) . . ?
O4 C4 C3 113.8(3) . . ?
N1 C5 C6 122.5(3) . . ?
N1 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 121.0(3) . . ?
N1 C9 C10 114.6(3) . . ?
C8 C9 C10 124.4(3) . . ?
N2 C10 C11 120.7(3) . . ?
N2 C10 C9 114.7(3) . . ?
C11 C10 C9 124.5(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N2 C14 C13 122.4(4) . . ?
N2 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N3 C15 C16 107.5(3) . . ?
N3 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
C15 C16 C17 105.1(3) . . ?
C15 C16 H16 127.4 . . ?
C17 C16 H16 127.4 . . ?
N4 C17 C16 110.5(3) . . ?
N4 C17 C18 116.5(3) . . ?
C16 C17 C18 133.0(3) . . ?
N5 C18 C19 121.6(3) . . ?
N5 C18 C17 113.4(3) . . ?
C19 C18 C17 125.0(3) . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N5 C22 C21 121.5(3) . . ?
N5 C22 C23 113.0(3) . . ?
C21 C22 C23 125.4(3) . . ?
N6 C23 C24 110.5(3) . . ?
N6 C23 C22 116.9(3) . . ?
C24 C23 C22 132.5(3) . . ?
C25 C24 C23 104.5(4) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N7 C25 C24 108.1(3) . . ?
N7 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
N8 C26 C27 107.6(3) . . ?
N8 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
C26 C27 C28 104.7(3) . . ?
C26 C27 H27 127.6 . . ?
C28 C27 H27 127.6 . . ?
N9 C28 C27 110.6(3) . . ?
N9 C28 C29 117.9(3) . . ?
C27 C28 C29 131.4(3) . . ?
N10 C29 C30 121.3(3) . . ?
N10 C29 C28 113.3(3) . . ?
C30 C29 C28 125.3(3) . . ?
C31 C30 C29 117.8(3) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
N10 C33 C32 121.0(3) . . ?
N10 C33 C34 113.4(3) . . ?
C32 C33 C34 125.6(3) . . ?
N11 C34 C35 110.7(3) . . ?
N11 C34 C33 117.3(3) . . ?
C35 C34 C33 131.9(3) . . ?
C36 C35 C34 104.7(3) . . ?
C36 C35 H35 127.6 . . ?
C34 C35 H35 127.6 . . ?
N12 C36 C35 107.9(3) . . ?
N12 C36 H36 126.1 . . ?
C35 C36 H36 126.1 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 O100 108.7(6) . . ?
C100 C101 H10D 109.9 . . ?
O100 C101 H10D 109.9 . . ?
C100 C101 H10E 110.0 . . ?
O100 C101 H10E 110.0 . . ?
H10D C101 H10E 108.3 . . ?
C1 O1 Cr 110.62(18) . . ?
C2 O2 Cr 112.02(19) . . ?
H1W1 O1W H1W2 108(5) . . ?
C3 O3 Cr 114.7(2) . . ?
H2W1 O2W H2W2 125(5) . . ?
C4 O4 Cr 114.4(2) . . ?
H3W1 O3W H3W2 108(5) . . ?
H4W2 O4W H4W1 95(5) . . ?
C101 O100 H100 109.5 . . ?
O3 Cr O2 90.46(9) . . ?
O3 Cr O4 82.61(9) . . ?
O2 Cr O4 95.11(9) . . ?
O3 Cr O1 87.19(9) . . ?
O2 Cr O1 83.00(9) . . ?
O4 Cr O1 169.62(10) . . ?
O3 Cr N2 96.33(10) . . ?
O2 Cr N2 171.17(10) . . ?
O4 Cr N2 91.36(10) . . ?
O1 Cr N2 91.68(10) . . ?
O3 Cr N1 174.86(10) . . ?
O2 Cr N1 94.21(10) . . ?
O4 Cr N1 94.81(10) . . ?
O1 Cr N1 95.50(10) . . ?
N2 Cr N1 79.24(11) . . ?
N10 Fe N5 167.34(11) . . ?
N10 Fe N6 115.01(10) . . ?
N5 Fe N6 74.46(10) . . ?
N10 Fe N11 74.30(11) . . ?
N5 Fe N11 114.51(11) . . ?
N6 Fe N11 94.43(11) . . ?
N10 Fe N9 74.84(11) . . ?
N5 Fe N9 96.79(10) . . ?
N6 Fe N9 93.80(11) . . ?
N11 Fe N9 148.70(11) . . ?
N10 Fe N4 97.13(10) . . ?
N5 Fe N4 73.24(10) . . ?
N6 Fe N4 147.68(10) . . ?
N11 Fe N4 97.70(10) . . ?
N9 Fe N4 91.19(10) . . ?
O10 Cl O12 112.2(5) . . ?
O10 Cl O11 108.6(3) . . ?
O12 Cl O11 107.6(3) . . ?
O10 Cl O9 111.1(4) . . ?
O12 Cl O9 108.0(2) . . ?
O11 Cl O9 109.1(2) . . ?
C5 N1 C9 118.8(3) . . ?
C5 N1 Cr 125.5(2) . . ?
C9 N1 Cr 115.7(2) . . ?
C14 N2 C10 118.5(3) . . ?
C14 N2 Cr 125.7(2) . . ?
C10 N2 Cr 115.8(2) . . ?
C15 N3 N4 112.1(3) . . ?
C15 N3 H3 124.0 . . ?
N4 N3 H3 124.0 . . ?
N3 N4 C17 104.7(3) . . ?
N3 N4 Fe 139.4(2) . . ?
C17 N4 Fe 115.7(2) . . ?
C22 N5 C18 119.8(3) . . ?
C22 N5 Fe 119.1(2) . . ?
C18 N5 Fe 120.7(2) . . ?
C23 N6 N7 105.5(3) . . ?
C23 N6 Fe 116.3(2) . . ?
N7 N6 Fe 138.2(2) . . ?
C25 N7 N6 111.3(3) . . ?
C25 N7 H7A 124.3 . . ?
N6 N7 H7A 124.4 . . ?
C26 N8 N9 111.7(3) . . ?
C26 N8 H8A 124.1 . . ?
N9 N8 H8A 124.1 . . ?
C28 N9 N8 105.3(3) . . ?
C28 N9 Fe 114.3(2) . . ?
N8 N9 Fe 140.3(2) . . ?
C29 N10 C33 120.5(3) . . ?
C29 N10 Fe 119.6(2) . . ?
C33 N10 Fe 119.9(2) . . ?
C34 N11 N12 105.5(3) . . ?
C34 N11 Fe 115.0(2) . . ?
N12 N11 Fe 139.5(2) . . ?
C36 N12 N11 111.2(3) . . ?
C36 N12 H121 124.4 . . ?
N11 N12 H121 124.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.172

# Attachment 'C41H43ClCrFeN12O17.5.cif'

data_mcg371a
_database_code_depnum_ccdc_archive 'CCDC 719409'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 Cl Cr Fe N12 O17.50'
_chemical_formula_weight         1127.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6664(2)
_cell_length_b                   21.6730(3)
_cell_length_c                   17.1849(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.1510(10)
_cell_angle_gamma                90.00
_cell_volume                     4944.58(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12157
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         23.25
_reflns_number_total             7072
_reflns_number_gt                5564
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1588P)^2^+0.7748P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7072
_refine_ls_number_parameters     703
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.77490(5) 0.22314(3) 0.93052(4) 0.0272(3) Uani 1 1 d . . .
Cr Cr 0.18266(6) 0.42229(3) 0.79044(5) 0.0233(3) Uani 1 1 d . . .
Cl Cl 0.25741(11) 0.15440(8) 0.81100(10) 0.0515(4) Uani 1 1 d . . .
O1 O 0.2891(2) 0.47873(14) 0.8652(2) 0.0264(7) Uani 1 1 d . . .
O2 O 0.1558(2) 0.48818(15) 0.7058(2) 0.0283(8) Uani 1 1 d . . .
O3 O 0.3858(3) 0.55237(17) 0.8478(2) 0.0368(9) Uani 1 1 d . . .
O4 O 0.2323(3) 0.57173(17) 0.6844(2) 0.0441(10) Uani 1 1 d . . .
O5 O 0.0897(2) 0.36229(15) 0.7109(2) 0.0259(8) Uani 1 1 d . . .
O6 O 0.2789(2) 0.38385(15) 0.7555(2) 0.0281(8) Uani 1 1 d . . .
O7 O 0.0884(3) 0.28483(15) 0.6247(2) 0.0321(8) Uani 1 1 d . . .
O8 O 0.2835(3) 0.32349(17) 0.6522(2) 0.0382(9) Uani 1 1 d . . .
O9 O 0.2398(6) 0.1068(3) 0.8602(5) 0.113(2) Uani 1 1 d . . .
O10 O 0.1736(4) 0.1976(3) 0.7869(4) 0.0863(18) Uani 1 1 d . . .
O11 O 0.3457(4) 0.1883(3) 0.8604(4) 0.0907(19) Uani 1 1 d . . .
O12 O 0.2605(4) 0.1296(3) 0.7358(3) 0.0814(17) Uani 1 1 d . . .
N1 N 0.8255(3) 0.3243(2) 0.8054(3) 0.0354(10) Uani 1 1 d . . .
H1N H 0.7764 0.3495 0.7945 0.043 Uiso 1 1 calc R . .
N2 N 0.8439(3) 0.27458(19) 0.8578(3) 0.0311(10) Uani 1 1 d . . .
N3 N 0.9057(3) 0.17229(18) 0.9455(2) 0.0262(9) Uani 1 1 d . . .
N4 N 0.7752(3) 0.1398(2) 1.0027(3) 0.0332(10) Uani 1 1 d . . .
N5 N 0.7165(4) 0.1118(2) 1.0357(3) 0.0439(12) Uani 1 1 d . . .
H5N H 0.6599 0.1263 1.0311 0.050 Uiso 1 1 calc . . .
N6 N 0.6041(3) 0.1526(2) 0.7627(3) 0.0357(11) Uani 1 1 d . . .
H6N H 0.6399 0.1216 0.7611 0.043 Uiso 1 1 calc R . .
N7 N 0.6378(3) 0.19794(19) 0.8210(3) 0.0304(10) Uani 1 1 d . . .
N8 N 0.6668(3) 0.2923(2) 0.9218(3) 0.0319(10) Uani 1 1 d . . .
N9 N 0.8465(3) 0.28425(19) 1.0443(3) 0.0281(10) Uani 1 1 d . . .
N10 N 0.9323(3) 0.28772(19) 1.1157(3) 0.0289(10) Uani 1 1 d . . .
H10N H 0.9803 0.2612 1.1295 0.035 Uiso 1 1 calc R . .
N11 N 0.0739(3) 0.45463(18) 0.8264(3) 0.0282(9) Uani 1 1 d . . .
N12 N 0.2089(3) 0.36483(18) 0.8934(3) 0.0260(9) Uani 1 1 d . . .
C1 C 0.8927(5) 0.3291(3) 0.7730(4) 0.0416(14) Uani 1 1 d . . .
H1 H 0.8929 0.3590 0.7343 0.050 Uiso 1 1 calc R . .
C2 C 0.9615(4) 0.2828(3) 0.8059(3) 0.0373(13) Uani 1 1 d . . .
H2 H 1.0182 0.2753 0.7960 0.045 Uiso 1 1 calc R . .
C3 C 0.9279(4) 0.2491(2) 0.8578(3) 0.0303(12) Uani 1 1 d . . .
C4 C 0.9652(4) 0.1930(2) 0.9090(3) 0.0298(11) Uani 1 1 d . . .
C5 C 1.0545(4) 0.1627(3) 0.9205(4) 0.0370(13) Uani 1 1 d . . .
H5 H 1.0955 0.1776 0.8956 0.044 Uiso 1 1 calc R . .
C6 C 1.0792(4) 0.1099(3) 0.9704(3) 0.0392(14) Uani 1 1 d . . .
H6 H 1.1381 0.0887 0.9796 0.047 Uiso 1 1 calc R . .
C7 C 1.0178(4) 0.0881(2) 1.0065(3) 0.0359(13) Uani 1 1 d . . .
H7 H 1.0350 0.0526 1.0401 0.043 Uiso 1 1 calc R . .
C8 C 0.9294(4) 0.1202(2) 0.9921(3) 0.0310(12) Uani 1 1 d . . .
C9 C 0.8553(4) 0.1027(2) 1.0235(3) 0.0311(12) Uani 1 1 d . . .
C10 C 0.8479(5) 0.0514(3) 1.0702(4) 0.0451(14) Uani 1 1 d . . .
H10 H 0.8936 0.0192 1.0923 0.054 Uiso 1 1 calc R . .
C11 C 0.7569(5) 0.0593(3) 1.0762(4) 0.0489(15) Uani 1 1 d . . .
H11 H 0.7294 0.0329 1.1033 0.059 Uiso 1 1 calc R . .
C12 C 0.9352(4) 0.3368(3) 1.1630(3) 0.0357(13) Uani 1 1 d . . .
H12 H 0.9880 0.3479 1.2149 0.043 Uiso 1 1 calc R . .
C13 C 0.8456(4) 0.3683(3) 1.1212(3) 0.0367(13) Uani 1 1 d . . .
H13 H 0.8254 0.4045 1.1385 0.044 Uiso 1 1 calc R . .
C14 C 0.7924(4) 0.3339(2) 1.0475(3) 0.0318(12) Uani 1 1 d . . .
C15 C 0.6910(4) 0.3396(3) 0.9776(3) 0.0361(13) Uani 1 1 d . . .
C16 C 0.6241(4) 0.3880(3) 0.9680(4) 0.0504(16) Uani 1 1 d . . .
H16 H 0.6424 0.4211 1.0061 0.060 Uiso 1 1 calc R . .
C17 C 0.5298(5) 0.3851(3) 0.8999(4) 0.0560(19) Uani 1 1 d . . .
H17 H 0.4835 0.4166 0.8920 0.067 Uiso 1 1 calc R . .
C18 C 0.5036(4) 0.3361(3) 0.8435(4) 0.0494(16) Uani 1 1 d . . .
H18 H 0.4398 0.3337 0.7983 0.059 Uiso 1 1 calc R . .
C19 C 0.5747(4) 0.2900(3) 0.8557(3) 0.0358(13) Uani 1 1 d . . .
C20 C 0.5590(4) 0.2364(2) 0.8007(3) 0.0294(11) Uani 1 1 d . . .
C21 C 0.4762(4) 0.2153(3) 0.7294(4) 0.0416(14) Uani 1 1 d . . .
H21 H 0.4130 0.2335 0.7025 0.050 Uiso 1 1 calc R . .
C22 C 0.5086(4) 0.1614(3) 0.7075(4) 0.0437(14) Uani 1 1 d . . .
H22 H 0.4705 0.1356 0.6620 0.052 Uiso 1 1 calc R . .
C23 C 0.3101(4) 0.5207(2) 0.8213(3) 0.0266(11) Uani 1 1 d . . .
C24 C 0.2272(4) 0.5287(2) 0.7280(3) 0.0299(12) Uani 1 1 d . . .
C25 C 0.1295(4) 0.3280(2) 0.6724(3) 0.0254(11) Uani 1 1 d . . .
C26 C 0.2401(4) 0.3453(2) 0.6925(3) 0.0262(11) Uani 1 1 d . . .
C27 C 0.0030(4) 0.4964(2) 0.7870(3) 0.0344(12) Uani 1 1 d . . .
H27 H 0.0041 0.5181 0.7408 0.041 Uiso 1 1 calc R . .
C28 C -0.0742(4) 0.5087(3) 0.8134(4) 0.0452(15) Uani 1 1 d . . .
H28 H -0.1237 0.5377 0.7840 0.054 Uiso 1 1 calc R . .
C29 C -0.0761(4) 0.4783(3) 0.8815(4) 0.0452(15) Uani 1 1 d . . .
H29 H -0.1265 0.4865 0.8993 0.050 Uiso 1 1 calc . . .
C30 C -0.0005(4) 0.4339(3) 0.9255(4) 0.0372(13) Uani 1 1 d . . .
C31 C 0.0720(4) 0.4234(2) 0.8947(3) 0.0276(11) Uani 1 1 d . . .
C32 C 0.1459(4) 0.3765(2) 0.9321(3) 0.0284(11) Uani 1 1 d . . .
C33 C 0.1490(4) 0.3427(3) 1.0018(3) 0.0372(13) Uani 1 1 d . . .
C34 C 0.2192(5) 0.2938(3) 1.0320(4) 0.0426(14) Uani 1 1 d . . .
H34 H 0.2234 0.2698 1.0783 0.050 Uiso 1 1 calc . . .
C35 C 0.2803(5) 0.2822(3) 0.9927(4) 0.0438(14) Uani 1 1 d . . .
H35 H 0.3261 0.2498 1.0116 0.053 Uiso 1 1 calc R . .
C36 C 0.2748(4) 0.3191(2) 0.9235(3) 0.0341(12) Uani 1 1 d . . .
H36 H 0.3185 0.3111 0.8981 0.041 Uiso 1 1 calc R . .
C37 C 0.0043(5) 0.3983(3) 0.9980(4) 0.0454(15) Uani 1 1 d . . .
H37 H -0.0435 0.4049 1.0194 0.054 Uiso 1 1 calc R . .
C38 C 0.0774(5) 0.3555(3) 1.0354(4) 0.0459(15) Uani 1 1 d . . .
H38 H 0.0809 0.3343 1.0837 0.055 Uiso 1 1 calc R . .
O100 O 0.4557(4) 0.6784(3) 0.5067(4) 0.0898(19) Uani 1 1 d . . .
H100 H 0.5103 0.6755 0.5485 0.135 Uiso 1 1 calc R . .
C101 C 0.4585(6) 0.7284(5) 0.4542(5) 0.085(3) Uani 1 1 d . . .
H10A H 0.5107 0.7216 0.4346 0.102 Uiso 1 1 calc R . .
H10B H 0.4731 0.7666 0.4866 0.102 Uiso 1 1 calc R . .
C102 C 0.3590(6) 0.7322(5) 0.3798(5) 0.085(3) Uani 1 1 d . . .
H10C H 0.3588 0.7659 0.3435 0.128 Uiso 1 1 calc R . .
H10D H 0.3079 0.7389 0.3999 0.128 Uiso 1 1 calc R . .
H10E H 0.3455 0.6944 0.3479 0.128 Uiso 1 1 calc R . .
C201 C 0.4034(16) 0.0476(14) 0.1113(16) 0.170(16) Uani 0.50 1 d P . .
O200 O 0.4541(6) 0.1086(5) 0.1511(7) 0.070(3) Uani 0.50 1 d P . .
C202 C 0.469(2) -0.0062(8) 0.1344(16) 0.203(19) Uani 0.50 1 d P . .
O1W O 0.4051(3) 0.4484(2) 0.0441(3) 0.0462(10) Uani 1 1 d D . .
O2W O 0.2981(4) 0.4765(2) 0.1413(4) 0.0678(15) Uani 1 1 d . . .
O3W O 0.3251(5) 0.5905(3) 0.2292(4) 0.0777(16) Uani 1 1 d D . .
O4W O 0.5480(9) 0.0584(6) 0.1141(7) 0.083(3) Uani 0.50 1 d P . .
O5W O 0.3699(11) 0.1237(9) 0.0492(9) 0.121(5) Uani 0.50 1 d P . .
H1W1 H 0.374(9) 0.462(5) -0.014(8) 0.145 Uiso 1 1 d . . .
H1W2 H 0.450(6) 0.471(4) 0.081(6) 0.145 Uiso 1 1 d D . .
H2W1 H 0.293(11) 0.452(6) 0.161(9) 0.145 Uiso 1 1 d . . .
H2W2 H 0.331(9) 0.473(5) 0.111(8) 0.145 Uiso 1 1 d . . .
H3W1 H 0.314(9) 0.576(6) 0.271(6) 0.145 Uiso 1 1 d D . .
H3W2 H 0.297(9) 0.558(3) 0.201(7) 0.145 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe 0.0222(4) 0.0282(4) 0.0289(4) -0.0015(3) 0.0087(3) 0.0052(3)
Cr 0.0215(5) 0.0242(5) 0.0225(5) 0.0010(3) 0.0078(4) -0.0003(3)
Cl 0.0399(9) 0.0716(11) 0.0400(9) -0.0096(8) 0.0140(7) -0.0086(7)
O1 0.0295(18) 0.0267(17) 0.0193(17) 0.0010(14) 0.0068(15) -0.0031(14)
O2 0.0259(18) 0.0297(18) 0.0236(18) 0.0014(15) 0.0050(15) -0.0037(15)
O3 0.032(2) 0.039(2) 0.031(2) 0.0018(17) 0.0051(17) -0.0112(17)
O4 0.040(2) 0.042(2) 0.035(2) 0.0173(18) 0.0009(18) -0.0114(18)
O5 0.0210(17) 0.0296(18) 0.0270(18) -0.0007(14) 0.0101(15) -0.0018(14)
O6 0.0193(17) 0.0322(19) 0.0312(19) -0.0031(16) 0.0093(15) -0.0014(14)
O7 0.029(2) 0.030(2) 0.031(2) -0.0048(16) 0.0075(16) -0.0041(15)
O8 0.028(2) 0.047(2) 0.042(2) -0.0144(18) 0.0162(18) -0.0024(17)
O9 0.167(7) 0.091(4) 0.112(5) 0.017(4) 0.089(5) 0.003(5)
O10 0.051(3) 0.126(5) 0.075(4) 0.015(3) 0.020(3) 0.019(3)
O11 0.044(3) 0.117(5) 0.088(4) -0.048(4) 0.006(3) -0.008(3)
O12 0.094(4) 0.097(4) 0.066(3) -0.034(3) 0.045(3) -0.022(3)
N1 0.036(3) 0.032(2) 0.032(2) 0.003(2) 0.009(2) 0.004(2)
N2 0.032(2) 0.030(2) 0.029(2) -0.0017(19) 0.010(2) 0.0039(18)
N3 0.026(2) 0.028(2) 0.023(2) -0.0051(18) 0.0082(18) 0.0004(18)
N4 0.028(2) 0.035(2) 0.032(2) 0.0009(19) 0.009(2) -0.004(2)
N5 0.036(3) 0.051(3) 0.047(3) 0.003(2) 0.019(2) -0.004(2)
N6 0.032(3) 0.031(2) 0.041(3) -0.010(2) 0.012(2) 0.0015(19)
N7 0.028(2) 0.031(2) 0.028(2) -0.0057(19) 0.0078(19) 0.0029(19)
N8 0.024(2) 0.035(2) 0.032(2) -0.007(2) 0.008(2) 0.0068(19)
N9 0.021(2) 0.034(2) 0.027(2) 0.0020(18) 0.0080(19) 0.0042(18)
N10 0.019(2) 0.036(2) 0.026(2) -0.0016(19) 0.0049(19) 0.0064(18)
N11 0.024(2) 0.028(2) 0.027(2) -0.0026(18) 0.0064(18) 0.0005(18)
N12 0.023(2) 0.025(2) 0.028(2) 0.0013(18) 0.0092(18) -0.0007(17)
C1 0.051(4) 0.035(3) 0.033(3) -0.004(3) 0.013(3) -0.012(3)
C2 0.040(3) 0.042(3) 0.034(3) -0.008(3) 0.020(3) -0.010(3)
C3 0.030(3) 0.032(3) 0.028(3) -0.010(2) 0.012(2) -0.004(2)
C4 0.027(3) 0.030(3) 0.031(3) -0.008(2) 0.011(2) 0.002(2)
C5 0.028(3) 0.044(3) 0.040(3) -0.006(3) 0.016(3) 0.003(2)
C6 0.027(3) 0.046(3) 0.037(3) -0.010(3) 0.006(3) 0.010(2)
C7 0.033(3) 0.029(3) 0.032(3) -0.008(2) 0.001(2) 0.009(2)
C8 0.032(3) 0.024(3) 0.027(3) -0.006(2) 0.003(2) 0.003(2)
C9 0.030(3) 0.029(3) 0.025(3) -0.002(2) 0.002(2) 0.000(2)
C10 0.055(4) 0.038(3) 0.039(3) 0.001(3) 0.016(3) 0.002(3)
C11 0.060(4) 0.036(3) 0.048(4) 0.005(3) 0.020(3) -0.010(3)
C12 0.028(3) 0.048(3) 0.025(3) 0.001(2) 0.006(2) 0.002(2)
C13 0.032(3) 0.043(3) 0.034(3) -0.011(3) 0.013(3) 0.002(2)
C14 0.027(3) 0.037(3) 0.031(3) -0.006(2) 0.013(2) 0.004(2)
C15 0.027(3) 0.045(3) 0.030(3) -0.007(2) 0.006(2) 0.009(2)
C16 0.037(3) 0.058(4) 0.044(4) -0.023(3) 0.006(3) 0.016(3)
C17 0.038(3) 0.057(4) 0.054(4) -0.022(3) 0.002(3) 0.028(3)
C18 0.031(3) 0.060(4) 0.043(3) -0.015(3) 0.001(3) 0.015(3)
C19 0.026(3) 0.045(3) 0.032(3) -0.007(2) 0.008(2) 0.008(2)
C20 0.025(3) 0.033(3) 0.029(3) -0.004(2) 0.010(2) 0.001(2)
C21 0.027(3) 0.048(4) 0.044(3) -0.012(3) 0.010(3) 0.005(2)
C22 0.031(3) 0.050(4) 0.044(3) -0.014(3) 0.011(3) 0.000(3)
C23 0.029(3) 0.024(3) 0.024(3) -0.004(2) 0.009(2) 0.001(2)
C24 0.027(3) 0.031(3) 0.029(3) -0.003(2) 0.010(2) 0.001(2)
C25 0.027(3) 0.024(3) 0.022(3) 0.005(2) 0.007(2) 0.002(2)
C26 0.025(3) 0.026(3) 0.025(3) 0.001(2) 0.008(2) 0.000(2)
C27 0.032(3) 0.033(3) 0.034(3) -0.004(2) 0.009(2) 0.003(2)
C28 0.038(3) 0.042(3) 0.051(4) -0.009(3) 0.014(3) 0.011(3)
C29 0.037(3) 0.053(4) 0.049(4) -0.024(3) 0.023(3) -0.004(3)
C30 0.031(3) 0.045(3) 0.038(3) -0.012(3) 0.017(3) -0.003(3)
C31 0.028(3) 0.030(3) 0.025(3) -0.006(2) 0.012(2) -0.004(2)
C32 0.030(3) 0.030(3) 0.023(3) -0.002(2) 0.009(2) -0.009(2)
C33 0.038(3) 0.041(3) 0.030(3) 0.002(2) 0.012(3) -0.009(3)
C34 0.047(4) 0.044(3) 0.029(3) 0.011(3) 0.008(3) -0.006(3)
C35 0.042(3) 0.038(3) 0.044(4) 0.015(3) 0.011(3) 0.003(3)
C36 0.028(3) 0.033(3) 0.036(3) 0.005(2) 0.008(2) 0.001(2)
C37 0.047(4) 0.058(4) 0.043(3) -0.011(3) 0.031(3) -0.015(3)
C38 0.054(4) 0.052(4) 0.042(3) -0.004(3) 0.030(3) -0.014(3)
O100 0.045(3) 0.115(5) 0.080(4) 0.014(4) -0.002(3) -0.020(3)
C101 0.064(5) 0.135(8) 0.063(5) -0.007(5) 0.033(4) -0.034(5)
C102 0.068(5) 0.126(8) 0.058(5) 0.004(5) 0.023(4) -0.008(5)
C201 0.082(14) 0.21(3) 0.14(2) -0.15(2) -0.029(13) 0.057(16)
O200 0.033(5) 0.096(8) 0.076(7) -0.022(6) 0.017(5) 0.002(5)
C202 0.22(3) 0.042(10) 0.14(2) -0.035(12) -0.13(2) -0.010(13)
O1W 0.040(2) 0.063(3) 0.033(2) 0.008(2) 0.0124(19) 0.006(2)
O2W 0.068(3) 0.065(3) 0.088(4) 0.010(3) 0.050(3) 0.017(3)
O3W 0.088(4) 0.066(3) 0.075(4) 0.013(3) 0.030(3) 0.040(3)
O4W 0.078(7) 0.096(8) 0.064(7) 0.008(6) 0.020(6) -0.021(6)
O5W 0.096(10) 0.190(16) 0.093(9) 0.021(10) 0.055(8) 0.045(10)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Fe N3 2.131(4) . ?
Fe N8 2.141(4) . ?
Fe N7 2.161(4) . ?
Fe N4 2.191(4) . ?
Fe N2 2.214(4) . ?
Fe N9 2.222(4) . ?
Cr O6 1.941(3) . ?
Cr O2 1.955(3) . ?
Cr O5 1.958(3) . ?
Cr O1 1.970(3) . ?
Cr N11 2.062(4) . ?
Cr N12 2.062(4) . ?
Cl O11 1.415(5) . ?
Cl O12 1.418(5) . ?
Cl O9 1.425(6) . ?
Cl O10 1.459(6) . ?
O1 C23 1.299(6) . ?
O2 C24 1.294(6) . ?
O3 C23 1.218(6) . ?
O4 C24 1.217(6) . ?
O5 C25 1.288(6) . ?
O6 C26 1.292(6) . ?
O7 C25 1.221(6) . ?
O8 C26 1.217(6) . ?
N1 C1 1.326(7) . ?
N1 N2 1.356(6) . ?
N1 H1N 0.8600 . ?
N2 C3 1.350(7) . ?
N3 C8 1.342(6) . ?
N3 C4 1.349(7) . ?
N4 C9 1.340(7) . ?
N4 N5 1.358(6) . ?
N5 C11 1.335(8) . ?
N5 H5N 0.8600 . ?
N6 C22 1.330(7) . ?
N6 N7 1.338(6) . ?
N6 H6N 0.8600 . ?
N7 C20 1.345(7) . ?
N8 C15 1.344(7) . ?
N8 C19 1.346(7) . ?
N9 N10 1.335(6) . ?
N9 C14 1.351(6) . ?
N10 C12 1.328(7) . ?
N10 H10N 0.8600 . ?
N11 C27 1.327(7) . ?
N11 C31 1.366(6) . ?
N12 C36 1.327(7) . ?
N12 C32 1.372(6) . ?
C1 C2 1.364(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.464(8) . ?
C4 C5 1.402(7) . ?
C5 C6 1.384(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.455(8) . ?
C9 C10 1.401(8) . ?
C10 C11 1.391(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.467(7) . ?
C15 C16 1.399(8) . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.454(7) . ?
C20 C21 1.386(8) . ?
C21 C22 1.372(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.557(7) . ?
C25 C26 1.553(7) . ?
C27 C28 1.412(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.421(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(7) . ?
C30 C37 1.440(8) . ?
C31 C32 1.425(7) . ?
C32 C33 1.389(7) . ?
C33 C34 1.414(8) . ?
C33 C38 1.424(8) . ?
C34 C35 1.355(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.356(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
O100 C101 1.422(10) . ?
O100 H100 0.8200 . ?
C101 C102 1.478(11) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C201 C202 1.45(3) . ?
C201 O200 1.53(3) . ?
C201 O5W 1.91(4) . ?
O200 O5W 1.691(17) . ?
O1W H1W1 0.96(12) . ?
O1W H1W2 0.85(2) . ?
O2W H2W1 0.65(12) . ?
O2W H2W2 0.84(13) . ?
O3W H3W1 0.86(2) . ?
O3W H3W2 0.86(2) . ?

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
N3 Fe N8 166.59(16) . . ?
N3 Fe N7 115.56(15) . . ?
N8 Fe N7 74.23(15) . . ?
N3 Fe N4 73.73(16) . . ?
N8 Fe N4 116.13(17) . . ?
N7 Fe N4 93.54(16) . . ?
N3 Fe N2 74.04(15) . . ?
N8 Fe N2 96.34(16) . . ?
N7 Fe N2 96.62(16) . . ?
N4 Fe N2 147.51(16) . . ?
N3 Fe N9 97.90(15) . . ?
N8 Fe N9 72.74(15) . . ?
N7 Fe N9 146.54(15) . . ?
N4 Fe N9 96.14(15) . . ?
N2 Fe N9 92.19(15) . . ?
O6 Cr O2 91.50(14) . . ?
O6 Cr O5 83.17(13) . . ?
O2 Cr O5 96.08(14) . . ?
O6 Cr O1 89.39(14) . . ?
O2 Cr O1 83.39(13) . . ?
O5 Cr O1 172.53(14) . . ?
O6 Cr N11 174.32(15) . . ?
O2 Cr N11 92.15(15) . . ?
O5 Cr N11 92.12(15) . . ?
O1 Cr N11 95.34(15) . . ?
O6 Cr N12 96.41(15) . . ?
O2 Cr N12 169.93(15) . . ?
O5 Cr N12 91.05(15) . . ?
O1 Cr N12 90.46(14) . . ?
N11 Cr N12 80.46(16) . . ?
O11 Cl O12 111.6(4) . . ?
O11 Cl O9 111.7(5) . . ?
O12 Cl O9 110.5(4) . . ?
O11 Cl O10 106.4(4) . . ?
O12 Cl O10 109.6(4) . . ?
O9 Cl O10 106.8(4) . . ?
C23 O1 Cr 111.9(3) . . ?
C24 O2 Cr 113.3(3) . . ?
C25 O5 Cr 114.1(3) . . ?
C26 O6 Cr 114.7(3) . . ?
C1 N1 N2 111.6(4) . . ?
C1 N1 H1N 124.2 . . ?
N2 N1 H1N 124.2 . . ?
C3 N2 N1 104.4(4) . . ?
C3 N2 Fe 115.5(3) . . ?
N1 N2 Fe 140.0(3) . . ?
C8 N3 C4 120.1(4) . . ?
C8 N3 Fe 119.9(3) . . ?
C4 N3 Fe 119.9(3) . . ?
C9 N4 N5 105.0(4) . . ?
C9 N4 Fe 115.9(3) . . ?
N5 N4 Fe 139.1(4) . . ?
C11 N5 N4 112.3(5) . . ?
C11 N5 H5N 123.9 . . ?
N4 N5 H5N 123.9 . . ?
C22 N6 N7 111.8(4) . . ?
C22 N6 H6N 124.1 . . ?
N7 N6 H6N 124.1 . . ?
N6 N7 C20 104.9(4) . . ?
N6 N7 Fe 138.4(3) . . ?
C20 N7 Fe 116.6(3) . . ?
C15 N8 C19 119.8(4) . . ?
C15 N8 Fe 121.3(3) . . ?
C19 N8 Fe 118.8(3) . . ?
N10 N9 C14 105.0(4) . . ?
N10 N9 Fe 138.7(3) . . ?
C14 N9 Fe 116.4(3) . . ?
C12 N10 N9 112.3(4) . . ?
C12 N10 H10N 123.8 . . ?
N9 N10 H10N 123.8 . . ?
C27 N11 C31 118.6(4) . . ?
C27 N11 Cr 128.1(4) . . ?
C31 N11 Cr 113.0(3) . . ?
C36 N12 C32 118.6(4) . . ?
C36 N12 Cr 128.7(3) . . ?
C32 N12 Cr 112.7(3) . . ?
N1 C1 C2 108.6(5) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 C2 C3 104.5(5) . . ?
C1 C2 H2 127.8 . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 110.9(5) . . ?
N2 C3 C4 116.6(4) . . ?
C2 C3 C4 132.5(5) . . ?
N3 C4 C5 122.0(5) . . ?
N3 C4 C3 113.9(4) . . ?
C5 C4 C3 124.1(5) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 120.7(5) . . ?
N3 C8 C9 113.3(4) . . ?
C7 C8 C9 126.0(5) . . ?
N4 C9 C10 110.9(5) . . ?
N4 C9 C8 116.9(4) . . ?
C10 C9 C8 132.2(5) . . ?
C11 C10 C9 104.8(5) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N5 C11 C10 107.0(5) . . ?
N5 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
N10 C12 C13 107.6(5) . . ?
N10 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C12 C13 C14 104.5(5) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N9 C14 C13 110.6(5) . . ?
N9 C14 C15 116.2(4) . . ?
C13 C14 C15 133.1(5) . . ?
N8 C15 C16 121.9(5) . . ?
N8 C15 C14 112.9(4) . . ?
C16 C15 C14 125.2(5) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 118.7(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N8 C19 C18 121.3(5) . . ?
N8 C19 C20 113.8(4) . . ?
C18 C19 C20 125.0(5) . . ?
N7 C20 C21 111.0(4) . . ?
N7 C20 C19 116.5(4) . . ?
C21 C20 C19 132.6(5) . . ?
C22 C21 C20 104.4(5) . . ?
C22 C21 H21 127.8 . . ?
C20 C21 H21 127.8 . . ?
N6 C22 C21 107.9(5) . . ?
N6 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
O3 C23 O1 125.5(4) . . ?
O3 C23 C24 120.7(4) . . ?
O1 C23 C24 113.8(4) . . ?
O4 C24 O2 126.3(5) . . ?
O4 C24 C23 119.6(4) . . ?
O2 C24 C23 114.0(4) . . ?
O7 C25 O5 125.7(5) . . ?
O7 C25 C26 120.3(4) . . ?
O5 C25 C26 113.9(4) . . ?
O8 C26 O6 125.2(5) . . ?
O8 C26 C25 121.9(4) . . ?
O6 C26 C25 112.9(4) . . ?
N11 C27 C28 121.8(5) . . ?
N11 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 117.1(5) . . ?
C31 C30 C37 118.5(5) . . ?
C29 C30 C37 124.3(5) . . ?
N11 C31 C30 123.0(5) . . ?
N11 C31 C32 116.8(4) . . ?
C30 C31 C32 120.1(5) . . ?
N12 C32 C33 122.6(5) . . ?
N12 C32 C31 116.9(4) . . ?
C33 C32 C31 120.4(5) . . ?
C32 C33 C34 117.6(5) . . ?
C32 C33 C38 119.2(5) . . ?
C34 C33 C38 123.0(5) . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N12 C36 C35 121.6(5) . . ?
N12 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C30 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C30 C37 H37 119.5 . . ?
C37 C38 C33 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C101 O100 H100 109.5 . . ?
O100 C101 C102 107.9(7) . . ?
O100 C101 H10A 110.1 . . ?
C102 C101 H10A 110.1 . . ?
O100 C101 H10B 110.1 . . ?
C102 C101 H10B 110.1 . . ?
H10A C101 H10B 108.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C202 C201 O200 115.5(15) . . ?
C202 C201 O5W 146(3) . . ?
O200 C201 O5W 57.6(13) . . ?
C201 O200 O5W 72.7(13) . . ?
H1W1 O1W H1W2 119(10) . . ?
H2W1 O2W H2W2 118(10) . . ?
H3W1 O3W H3W2 87(10) . . ?
O200 O5W C201 49.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.246