# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_mhv177



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C27 H26 Cr F3 N4 O5'

_chemical_formula_sum            
'C27 H26 Cr F3 N4 O5'

_chemical_formula_weight         595.52



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'



_symmetry_cell_setting           monoclinic

_symmetry_space_group_name_H-M   'P 21/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                   12.2189(9)

_cell_length_b                   13.6109(9)

_cell_length_c                   15.9826(11)

_cell_angle_alpha                90.00

_cell_angle_beta                 102.501(5)

_cell_angle_gamma                90.00

_cell_volume                     2595.1(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    4472

_cell_measurement_theta_min      1.705

_cell_measurement_theta_max      21.595



_exptl_crystal_description       prism

_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.15

_exptl_crystal_size_mid          0.09

_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.524

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1228

_exptl_absorpt_coefficient_mu    0.509

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8795

_exptl_absorpt_correction_T_max  1.2122

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71069

_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            19006

_diffrn_reflns_av_R_equivalents  0.1021

_diffrn_reflns_av_sigmaI/netI    0.2078

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -17

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         1.71

_diffrn_reflns_theta_max         26.73

_reflns_number_total             5491

_reflns_number_gt                2215

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² 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/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5491

_refine_ls_number_parameters     392

_refine_ls_number_restraints     90

_refine_ls_R_factor_all          0.1607

_refine_ls_R_factor_gt           0.0437

_refine_ls_wR_factor_ref         0.1002

_refine_ls_wR_factor_gt          0.0743

_refine_ls_goodness_of_fit_ref   0.718

_refine_ls_restrained_S_all      0.741

_refine_ls_shift/su_max          0.012

_refine_ls_shift/su_mean         0.001



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 0.1549(4) 0.2797(4) 0.0829(3) 0.0264(11) Uani 1 1 d . . .
C2 C 0.0912(4) 0.3658(4) 0.0735(3) 0.0279(11) Uani 1 1 d . . .
H2 H 0.0117 0.3620 0.0598 0.034 Uiso 1 1 calc R . .
C3 C 0.1442(4) 0.4578(4) 0.0843(3) 0.0294(12) Uani 1 1 d . . .
H3 H 0.0994 0.5155 0.0768 0.035 Uiso 1 1 calc R . .
C4 C 0.2579(3) 0.4671(4) 0.1051(3) 0.0302(12) Uani 1 1 d . . .
H4 H 0.2914 0.5304 0.1126 0.036 Uiso 1 1 calc R . .
C5 C 0.3254(3) 0.3821(4) 0.1153(3) 0.0266(11) Uani 1 1 d . . .
C6 C 0.2732(4) 0.2895(4) 0.1022(3) 0.0242(11) Uani 1 1 d . . .
C7 C 0.4446(3) 0.3806(4) 0.1361(3) 0.0336(12) Uani 1 1 d . . .
H7 H 0.4848 0.4408 0.1452 0.040 Uiso 1 1 calc R . .
C8 C 0.5019(4) 0.2946(4) 0.1433(3) 0.0309(12) Uani 1 1 d . . .
H8 H 0.5815 0.2956 0.1569 0.037 Uiso 1 1 calc R . .
C9 C 0.4445(4) 0.2027(4) 0.1307(3) 0.0257(11) Uani 1 1 d . . .
C10 C 0.4666(3) 0.0210(4) 0.1155(3) 0.0257(11) Uani 1 1 d . . .
C11 C 0.5449(4) -0.0550(4) 0.1095(3) 0.0336(13) Uani 1 1 d . . .
H11 H 0.6226 -0.0401 0.1192 0.040 Uiso 1 1 calc R . .
C12 C 0.5093(4) -0.1478(4) 0.0901(3) 0.0329(12) Uani 1 1 d . . .
H12 H 0.5626 -0.1975 0.0863 0.040 Uiso 1 1 calc R . .
C13 C 0.3937(4) -0.1726(4) 0.0752(3) 0.0273(12) Uani 1 1 d . . .
C14 C 0.3212(3) -0.0945(4) 0.0790(3) 0.0246(10) Uani 1 1 d . . .
C15 C 0.3486(4) -0.2671(4) 0.0540(3) 0.0344(12) Uani 1 1 d . . .
H15 H 0.3968 -0.3213 0.0513 0.041 Uiso 1 1 calc R . .
C16 C 0.2355(4) -0.2801(4) 0.0376(3) 0.0345(12) Uani 1 1 d . . .
H16 H 0.2055 -0.3437 0.0227 0.041 Uiso 1 1 calc R . .
C17 C 0.1617(4) -0.2016(4) 0.0421(3) 0.0285(11) Uani 1 1 d . . .
H17 H 0.0832 -0.2132 0.0310 0.034 Uiso 1 1 calc R . .
C18 C 0.2029(3) -0.1074(4) 0.0625(3) 0.0252(11) Uani 1 1 d . . .
C19 C 0.6203(3) 0.1198(4) 0.1982(3) 0.0331(12) Uani 1 1 d . . .
H19A H 0.6329 0.0568 0.2298 0.040 Uiso 1 1 calc R . .
H19B H 0.6196 0.1724 0.2408 0.040 Uiso 1 1 calc R . .
C20 C 0.7181(3) 0.1376(4) 0.1565(3) 0.0315(12) Uani 1 1 d . . .
H20A H 0.7114 0.2040 0.1307 0.038 Uiso 1 1 calc R . .
H20B H 0.7160 0.0892 0.1100 0.038 Uiso 1 1 calc R . .
C21 C 0.8293(3) 0.1292(4) 0.2206(3) 0.0368(13) Uani 1 1 d . . .
H21A H 0.8310 0.1782 0.2667 0.044 Uiso 1 1 calc R . .
H21B H 0.8346 0.0632 0.2471 0.044 Uiso 1 1 calc R . .
C22 C 0.9297(3) 0.1451(4) 0.1816(3) 0.0356(12) Uani 1 1 d . . .
H22A H 0.9262 0.0998 0.1334 0.053 Uiso 1 1 calc R . .
H22B H 0.9984 0.1329 0.2249 0.053 Uiso 1 1 calc R . .
H22C H 0.9298 0.2129 0.1611 0.053 Uiso 1 1 calc R . .
C23 C 0.3057(4) 0.0722(4) 0.2805(3) 0.0294(11) Uani 1 1 d . A .
C24 C 0.2689(4) 0.0442(4) 0.3604(3) 0.0488(16) Uani 1 1 d D . .
C25 C 0.1206(3) 0.0951(4) -0.0850(3) 0.0291(11) Uani 1 1 d . A .
H25 H 0.0626 0.0645 -0.0632 0.035 Uiso 1 1 calc R . .
C26 C -0.0109(3) 0.1058(4) -0.2206(3) 0.0348(12) Uani 1 1 d . . .
H26A H -0.0550 0.0644 -0.1900 0.052 Uiso 1 1 calc R . .
H26B H -0.0005 0.0717 -0.2723 0.052 Uiso 1 1 calc R . .
H26C H -0.0505 0.1679 -0.2367 0.052 Uiso 1 1 calc R . .
C27 C 0.1808(4) 0.1774(4) -0.2021(3) 0.0326(12) Uani 1 1 d . . .
H27A H 0.2394 0.2045 -0.1562 0.049 Uiso 1 1 calc R . .
H27B H 0.1439 0.2310 -0.2386 0.049 Uiso 1 1 calc R . .
H27C H 0.2144 0.1316 -0.2367 0.049 Uiso 1 1 calc R . .
N1 N 0.3333(3) 0.2022(3) 0.1113(2) 0.0247(9) Uani 1 1 d . . .
N2 N 0.3582(3) 0.0011(3) 0.0991(2) 0.0249(9) Uani 1 1 d . . .
N3 N 0.5062(3) 0.1161(3) 0.1388(2) 0.0290(10) Uani 1 1 d . . .
N4 N 0.0985(3) 0.1259(3) -0.1649(2) 0.0259(9) Uani 1 1 d . . .
O1 O 0.1105(2) 0.1896(2) 0.07780(19) 0.0273(8) Uani 1 1 d . . .
O2 O 0.1375(2) -0.0308(2) 0.06723(19) 0.0264(8) Uani 1 1 d . . .
O3 O 0.2243(2) 0.0739(2) 0.21499(18) 0.0302(8) Uani 1 1 d . . .
O4 O 0.4044(2) 0.0896(3) 0.28606(18) 0.0398(8) Uani 1 1 d . . .
O5 O 0.2175(2) 0.1048(2) -0.03545(17) 0.0262(7) Uani 1 1 d . . .
F1A F 0.1607(8) 0.0655(15) 0.3575(12) 0.047(4) Uani 0.387(15) 1 d PDU A 1
F2A F 0.3209(11) 0.1107(13) 0.4245(6) 0.069(4) Uani 0.387(15) 1 d PDU A 1
F3A F 0.2881(15) -0.0423(9) 0.3897(11) 0.078(4) Uani 0.387(15) 1 d PDU A 1
F1B F 0.1782(8) 0.0818(10) 0.3786(9) 0.066(3) Uani 0.613(15) 1 d PDU A 2
F2B F 0.3492(5) 0.0401(11) 0.4320(4) 0.072(3) Uani 0.613(15) 1 d PDU A 2
F3B F 0.2421(8) -0.0586(5) 0.3530(6) 0.072(3) Uani 0.613(15) 1 d PDU A 2
Cr1 Cr 0.22465(6) 0.08948(6) 0.09118(5) 0.02424(19) Uani 1 1 d . A .






_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 O1 1.337(6) . ?
C1 C2 1.397(7) . ?
C1 C6 1.417(6) . ?
C2 C3 1.404(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(6) . ?
C5 C7 1.423(6) . ?
C6 N1 1.388(6) . ?
C7 C8 1.355(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(7) . ?
C8 H8 0.9500 . ?
C9 N1 1.327(5) . ?
C9 N3 1.390(6) . ?
C10 N2 1.321(5) . ?
C10 N3 1.404(6) . ?
C10 C11 1.426(6) . ?
C11 C12 1.350(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 C15 1.412(7) . ?
C14 N2 1.393(6) . ?
C14 C18 1.423(5) . ?
C15 C16 1.362(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 O2 1.326(5) . ?
C19 N3 1.508(5) . ?
C19 C20 1.508(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O4 1.213(5) . ?
C23 O3 1.279(5) . ?
C23 C24 1.492(7) . ?
C24 F3A 1.269(10) . ?
C24 F1B 1.309(9) . ?
C24 F2B 1.338(7) . ?
C24 F1A 1.345(10) . ?
C24 F2A 1.411(9) . ?
C24 F3B 1.435(9) . ?
C25 O5 1.280(5) . ?
C25 N4 1.316(5) . ?
C25 H25 0.9500 . ?
C26 N4 1.462(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N4 1.454(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Cr1 2.009(4) . ?
N2 Cr1 2.008(4) . ?
O1 Cr1 1.929(3) . ?
O2 Cr1 1.946(3) . ?
O3 Cr1 1.991(3) . ?
O5 Cr1 2.018(3) . ?



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




















































































































































O1 C1 C2 123.6(4) . . ?
O1 C1 C6 118.8(5) . . ?
C2 C1 C6 117.6(5) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C7 115.5(5) . . ?
C4 C5 C7 125.6(5) . . ?
N1 C6 C5 122.5(4) . . ?
N1 C6 C1 115.8(5) . . ?
C5 C6 C1 121.6(5) . . ?
C8 C7 C5 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C5 C7 H7 119.5 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
N1 C9 N3 121.7(4) . . ?
N1 C9 C8 118.9(5) . . ?
N3 C9 C8 119.4(4) . . ?
N2 C10 N3 121.0(4) . . ?
N2 C10 C11 119.8(5) . . ?
N3 C10 C11 119.2(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C15 119.1(4) . . ?
C14 C13 C12 115.4(4) . . ?
C15 C13 C12 125.4(4) . . ?
N2 C14 C13 123.1(4) . . ?
N2 C14 C18 115.0(4) . . ?
C13 C14 C18 121.9(5) . . ?
C16 C15 C13 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C13 C15 H15 120.3 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O2 C18 C17 123.1(4) . . ?
O2 C18 C14 119.6(4) . . ?
C17 C18 C14 117.3(4) . . ?
N3 C19 C20 116.1(4) . . ?
N3 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.6(4) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O3 129.9(4) . . ?
O4 C23 C24 117.8(4) . . ?
O3 C23 C24 112.4(4) . . ?
F3A C24 F1B 112.3(11) . . ?
F3A C24 F2B 66.6(7) . . ?
F1B C24 F2B 109.0(7) . . ?
F3A C24 F1A 108.4(10) . . ?
F1B C24 F1A 18.2(11) . . ?
F2B C24 F1A 124.9(10) . . ?
F3A C24 F2A 108.0(8) . . ?
F1B C24 F2A 81.8(8) . . ?
F2B C24 F2A 43.5(5) . . ?
F1A C24 F2A 99.9(8) . . ?
F3A C24 F3B 31.6(8) . . ?
F1B C24 F3B 102.1(7) . . ?
F2B C24 F3B 98.2(6) . . ?
F1A C24 F3B 90.1(10) . . ?
F2A C24 F3B 138.1(7) . . ?
F3A C24 C23 119.1(8) . . ?
F1B C24 C23 121.0(8) . . ?
F2B C24 C23 116.2(5) . . ?
F1A C24 C23 113.0(9) . . ?
F2A C24 C23 106.6(6) . . ?
F3B C24 C23 106.6(5) . . ?
O5 C25 N4 122.3(4) . . ?
O5 C25 H25 118.8 . . ?
N4 C25 H25 118.8 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 N1 C6 120.9(4) . . ?
C9 N1 Cr1 130.5(3) . . ?
C6 N1 Cr1 108.7(3) . . ?
C10 N2 C14 119.9(4) . . ?
C10 N2 Cr1 131.0(3) . . ?
C14 N2 Cr1 109.1(3) . . ?
C9 N3 C10 127.4(3) . . ?
C9 N3 C19 116.1(4) . . ?
C10 N3 C19 114.6(4) . . ?
C25 N4 C27 122.4(3) . . ?
C25 N4 C26 120.0(3) . . ?
C27 N4 C26 117.6(3) . . ?
C1 O1 Cr1 111.5(3) . . ?
C18 O2 Cr1 111.2(2) . . ?
C23 O3 Cr1 130.3(3) . . ?
C25 O5 Cr1 116.3(3) . . ?
O1 Cr1 O2 102.74(13) . . ?
O1 Cr1 O3 91.63(13) . . ?
O2 Cr1 O3 89.24(13) . . ?
O1 Cr1 N2 171.18(14) . . ?
O2 Cr1 N2 84.92(15) . . ?
O3 Cr1 N2 92.85(13) . . ?
O1 Cr1 N1 85.15(14) . . ?
O2 Cr1 N1 171.48(14) . . ?
O3 Cr1 N1 93.78(14) . . ?
N2 Cr1 N1 86.98(15) . . ?
O1 Cr1 O5 86.70(12) . . ?
O2 Cr1 O5 89.24(12) . . ?
O3 Cr1 O5 177.45(12) . . ?
N2 Cr1 O5 89.06(13) . . ?
N1 Cr1 O5 88.00(13) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag































































































































O1 C1 C2 C3 176.6(4) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C5 C7 179.5(4) . . . . ?
C4 C5 C6 N1 -179.7(4) . . . . ?
C7 C5 C6 N1 1.7(6) . . . . ?
C4 C5 C6 C1 -2.8(6) . . . . ?
C7 C5 C6 C1 178.6(4) . . . . ?
O1 C1 C6 N1 2.2(5) . . . . ?
C2 C1 C6 N1 179.8(4) . . . . ?
O1 C1 C6 C5 -174.9(4) . . . . ?
C2 C1 C6 C5 2.8(6) . . . . ?
C6 C5 C7 C8 -0.5(6) . . . . ?
C4 C5 C7 C8 -179.0(5) . . . . ?
C5 C7 C8 C9 -0.4(7) . . . . ?
C7 C8 C9 N1 0.3(7) . . . . ?
C7 C8 C9 N3 -179.9(4) . . . . ?
N2 C10 C11 C12 -2.3(7) . . . . ?
N3 C10 C11 C12 177.8(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 2.3(7) . . . . ?
C11 C12 C13 C15 179.6(5) . . . . ?
C15 C13 C14 N2 -179.9(4) . . . . ?
C12 C13 C14 N2 -2.3(6) . . . . ?
C15 C13 C14 C18 0.2(6) . . . . ?
C12 C13 C14 C18 177.8(4) . . . . ?
C14 C13 C15 C16 0.2(7) . . . . ?
C12 C13 C15 C16 -177.1(4) . . . . ?
C13 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 O2 179.7(4) . . . . ?
C16 C17 C18 C14 -0.4(6) . . . . ?
N2 C14 C18 O2 -0.1(5) . . . . ?
C13 C14 C18 O2 179.8(4) . . . . ?
N2 C14 C18 C17 180.0(4) . . . . ?
C13 C14 C18 C17 -0.1(6) . . . . ?
N3 C19 C20 C21 -174.0(4) . . . . ?
C19 C20 C21 C22 179.2(4) . . . . ?
O4 C23 C24 F3A -76.9(12) . . . . ?
O3 C23 C24 F3A 103.0(12) . . . . ?
O4 C23 C24 F1B 135.8(8) . . . . ?
O3 C23 C24 F1B -44.3(10) . . . . ?
O4 C23 C24 F2B -0.3(10) . . . . ?
O3 C23 C24 F2B 179.6(8) . . . . ?
O4 C23 C24 F1A 154.2(10) . . . . ?
O3 C23 C24 F1A -25.9(11) . . . . ?
O4 C23 C24 F2A 45.5(10) . . . . ?
O3 C23 C24 F2A -134.6(9) . . . . ?
O4 C23 C24 F3B -108.4(6) . . . . ?
O3 C23 C24 F3B 71.4(6) . . . . ?
N3 C9 N1 C6 -179.0(4) . . . . ?
C8 C9 N1 C6 0.8(6) . . . . ?
N3 C9 N1 Cr1 1.4(6) . . . . ?
C8 C9 N1 Cr1 -178.8(3) . . . . ?
C5 C6 N1 C9 -1.9(6) . . . . ?
C1 C6 N1 C9 -178.9(4) . . . . ?
C5 C6 N1 Cr1 177.8(3) . . . . ?
C1 C6 N1 Cr1 0.8(4) . . . . ?
N3 C10 N2 C14 -177.9(4) . . . . ?
C11 C10 N2 C14 2.3(6) . . . . ?
N3 C10 N2 Cr1 5.8(6) . . . . ?
C11 C10 N2 Cr1 -174.1(3) . . . . ?
C13 C14 N2 C10 0.1(6) . . . . ?
C18 C14 N2 C10 180.0(4) . . . . ?
C13 C14 N2 Cr1 177.2(3) . . . . ?
C18 C14 N2 Cr1 -2.9(4) . . . . ?
N1 C9 N3 C10 11.0(7) . . . . ?
C8 C9 N3 C10 -168.8(4) . . . . ?
N1 C9 N3 C19 -152.3(4) . . . . ?
C8 C9 N3 C19 27.9(6) . . . . ?
N2 C10 N3 C9 -14.6(7) . . . . ?
C11 C10 N3 C9 165.2(4) . . . . ?
N2 C10 N3 C19 148.9(4) . . . . ?
C11 C10 N3 C19 -31.2(6) . . . . ?
C20 C19 N3 C9 -96.8(5) . . . . ?
C20 C19 N3 C10 97.7(5) . . . . ?
O5 C25 N4 C27 -3.0(7) . . . . ?
O5 C25 N4 C26 175.1(4) . . . . ?
C2 C1 O1 Cr1 178.5(4) . . . . ?
C6 C1 O1 Cr1 -4.0(5) . . . . ?
C17 C18 O2 Cr1 -176.9(3) . . . . ?
C14 C18 O2 Cr1 3.2(4) . . . . ?
O4 C23 O3 Cr1 8.3(8) . . . . ?
C24 C23 O3 Cr1 -171.5(3) . . . . ?
N4 C25 O5 Cr1 163.2(3) . . . . ?
C1 O1 Cr1 O2 -173.3(3) . . . . ?
C1 O1 Cr1 O3 97.1(3) . . . . ?
C1 O1 Cr1 N2 -23.4(11) . . . . ?
C1 O1 Cr1 N1 3.4(3) . . . . ?
C1 O1 Cr1 O5 -84.8(3) . . . . ?
C18 O2 Cr1 O1 171.8(3) . . . . ?
C18 O2 Cr1 O3 -96.7(3) . . . . ?
C18 O2 Cr1 N2 -3.8(3) . . . . ?
C18 O2 Cr1 N1 14.2(11) . . . . ?
C18 O2 Cr1 O5 85.4(3) . . . . ?
C23 O3 Cr1 O1 -131.0(4) . . . . ?
C23 O3 Cr1 O2 126.2(4) . . . . ?
C23 O3 Cr1 N2 41.4(4) . . . . ?
C23 O3 Cr1 N1 -45.8(4) . . . . ?
C23 O3 Cr1 O5 180(100) . . . . ?
C10 N2 Cr1 O1 29.7(12) . . . . ?
C14 N2 Cr1 O1 -146.9(9) . . . . ?
C10 N2 Cr1 O2 -179.7(4) . . . . ?
C14 N2 Cr1 O2 3.6(3) . . . . ?
C10 N2 Cr1 O3 -90.7(4) . . . . ?
C14 N2 Cr1 O3 92.6(3) . . . . ?
C10 N2 Cr1 N1 2.9(4) . . . . ?
C14 N2 Cr1 N1 -173.7(3) . . . . ?
C10 N2 Cr1 O5 91.0(4) . . . . ?
C14 N2 Cr1 O5 -85.7(3) . . . . ?
C9 N1 Cr1 O1 177.4(4) . . . . ?
C6 N1 Cr1 O1 -2.3(3) . . . . ?
C9 N1 Cr1 O2 -24.5(12) . . . . ?
C6 N1 Cr1 O2 155.8(9) . . . . ?
C9 N1 Cr1 O3 86.1(4) . . . . ?
C6 N1 Cr1 O3 -93.6(3) . . . . ?
C9 N1 Cr1 N2 -6.6(4) . . . . ?
C6 N1 Cr1 N2 173.8(3) . . . . ?
C9 N1 Cr1 O5 -95.8(4) . . . . ?
C6 N1 Cr1 O5 84.6(3) . . . . ?
C25 O5 Cr1 O1 -54.5(3) . . . . ?
C25 O5 Cr1 O2 48.3(3) . . . . ?
C25 O5 Cr1 O3 -5(3) . . . . ?
C25 O5 Cr1 N2 133.2(4) . . . . ?
C25 O5 Cr1 N1 -139.8(4) . . . . ?



_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.426

_refine_diff_density_min         -0.363

_refine_diff_density_rms         0.059

_database_code_depnum_ccdc_archive 'CCDC 986183'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mhc437



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C25 H26 Cl Cr N4 O3, C3 H7 N O'

_chemical_formula_sum            
'C28 H33 Cl Cr N5 O4'

_chemical_formula_weight         591.04



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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'



_symmetry_cell_setting           monoclinic

_symmetry_space_group_name_H-M   'P 21/n'

_symmetry_space_group_name_Hall  '-P 2yn'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   9.8802(4)

_cell_length_b                   14.1274(4)

_cell_length_c                   19.4439(9)

_cell_angle_alpha                90.00

_cell_angle_beta                 94.197(3)

_cell_angle_gamma                90.00

_cell_volume                     2706.73(18)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    20561

_cell_measurement_theta_min      1.78

_cell_measurement_theta_max      27.06



_exptl_crystal_description       prism

_exptl_crystal_colour            red-green

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.21

_exptl_crystal_size_min          0.064

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.450

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1236

_exptl_absorpt_coefficient_mu    0.566

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8633

_exptl_absorpt_correction_T_max  0.9571

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71069

_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            22018

_diffrn_reflns_av_R_equivalents  0.0465

_diffrn_reflns_av_sigmaI/netI    0.0571

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         1.78

_diffrn_reflns_theta_max         26.74

_reflns_number_total             5740

_reflns_number_gt                3638

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       ?

_computing_cell_refinement       ?

_computing_data_reduction        ?

_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² 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/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5740

_refine_ls_number_parameters     357

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0751

_refine_ls_R_factor_gt           0.0452

_refine_ls_wR_factor_ref         0.1222

_refine_ls_wR_factor_gt          0.1144

_refine_ls_goodness_of_fit_ref   0.890

_refine_ls_restrained_S_all      0.890

_refine_ls_shift/su_max          0.046

_refine_ls_shift/su_mean         0.002



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 0.8736(3) 0.27136(19) 0.40784(13) 0.0221(6) Uani 1 1 d . . .
C2 C 0.9164(4) 0.3560(2) 0.43795(15) 0.0305(7) Uani 1 1 d . . .
H2 H 0.9954 0.3571 0.4689 0.037 Uiso 1 1 calc R . .
C3 C 0.8447(4) 0.4398(2) 0.42338(16) 0.0357(8) Uani 1 1 d . . .
H3 H 0.8744 0.4964 0.4461 0.043 Uiso 1 1 calc R . .
C4 C 0.7330(4) 0.4428(2) 0.37724(16) 0.0328(7) Uani 1 1 d . . .
H4 H 0.6875 0.5010 0.3674 0.039 Uiso 1 1 calc R . .
C5 C 0.6866(3) 0.3591(2) 0.34482(15) 0.0260(6) Uani 1 1 d . . .
C6 C 0.7551(3) 0.27429(19) 0.36075(13) 0.0212(6) Uani 1 1 d . . .
C7 C 0.5717(3) 0.3512(2) 0.29670(15) 0.0280(7) Uani 1 1 d . . .
H7 H 0.5211 0.4063 0.2837 0.034 Uiso 1 1 calc R . .
C8 C 0.5332(3) 0.2664(2) 0.26909(15) 0.0276(7) Uani 1 1 d . . .
H8 H 0.4553 0.2627 0.2375 0.033 Uiso 1 1 calc R . .
C9 C 0.6083(3) 0.1826(2) 0.28699(14) 0.0230(6) Uani 1 1 d . . .
C10 C 0.6058(3) 0.0052(2) 0.27896(14) 0.0214(6) Uani 1 1 d . . .
C11 C 0.5320(3) -0.0748(2) 0.25138(14) 0.0233(6) Uani 1 1 d . . .
H11 H 0.4582 -0.0658 0.2179 0.028 Uiso 1 1 calc R . .
C12 C 0.5666(3) -0.1634(2) 0.27265(14) 0.0223(6) Uani 1 1 d . . .
H12 H 0.5183 -0.2161 0.2529 0.027 Uiso 1 1 calc R . .
C13 C 0.6739(3) -0.1789(2) 0.32401(14) 0.0210(6) Uani 1 1 d . . .
C14 C 0.7444(3) -0.09789(18) 0.34768(13) 0.0182(5) Uani 1 1 d . . .
C15 C 0.7093(3) -0.2683(2) 0.35219(15) 0.0264(6) Uani 1 1 d . . .
H15 H 0.6630 -0.3240 0.3366 0.032 Uiso 1 1 calc R . .
C16 C 0.8133(3) -0.2718(2) 0.40303(17) 0.0328(7) Uani 1 1 d . . .
H16 H 0.8360 -0.3313 0.4236 0.039 Uiso 1 1 calc R . .
C17 C 0.8869(3) -0.1924(2) 0.42592(15) 0.0264(6) Uani 1 1 d . . .
H17 H 0.9581 -0.1990 0.4611 0.032 Uiso 1 1 calc R . .
C18 C 0.8575(3) -0.10411(19) 0.39794(13) 0.0196(6) Uani 1 1 d . . .
C19 C 0.4798(4) 0.1012(2) 0.19049(16) 0.0367(8) Uani 1 1 d . . .
H19A H 0.5044 0.1598 0.1664 0.044 Uiso 1 1 calc R . .
H19B H 0.5048 0.0473 0.1615 0.044 Uiso 1 1 calc R . .
C20 C 0.3307(4) 0.1003(3) 0.1934(2) 0.0488(10) Uani 1 1 d . . .
H20A H 0.3026 0.1543 0.2216 0.059 Uiso 1 1 calc R . .
H20B H 0.3029 0.0411 0.2158 0.059 Uiso 1 1 calc R . .
C21 C 0.2603(5) 0.1070(4) 0.1210(3) 0.0820(18) Uani 1 1 d . . .
H21A H 0.2892 0.1675 0.1009 0.098 Uiso 1 1 calc R . .
H21B H 0.2976 0.0557 0.0934 0.098 Uiso 1 1 calc R . .
C22 C 0.1204(6) 0.1026(5) 0.1104(3) 0.103(2) Uani 1 1 d . . .
H22A H 0.0884 0.0416 0.1269 0.154 Uiso 1 1 calc R . .
H22B H 0.0939 0.1091 0.0611 0.154 Uiso 1 1 calc R . .
H22C H 0.0798 0.1540 0.1358 0.154 Uiso 1 1 calc R . .
C23 C 0.5555(3) 0.1060(3) 0.56285(17) 0.0414(9) Uani 1 1 d . . .
H23A H 0.5221 0.1052 0.5141 0.062 Uiso 1 1 calc R . .
H23B H 0.5361 0.1678 0.5829 0.062 Uiso 1 1 calc R . .
H23C H 0.5102 0.0562 0.5876 0.062 Uiso 1 1 calc R . .
C24 C 0.7698(3) 0.0882(3) 0.63826(15) 0.0404(8) Uani 1 1 d . . .
H24A H 0.8668 0.0762 0.6352 0.061 Uiso 1 1 calc R . .
H24B H 0.7307 0.0380 0.6654 0.061 Uiso 1 1 calc R . .
H24C H 0.7575 0.1495 0.6606 0.061 Uiso 1 1 calc R . .
C25 C 0.7693(3) 0.0794(2) 0.51386(13) 0.0223(6) Uani 1 1 d . . .
H25 H 0.8640 0.0675 0.5201 0.027 Uiso 1 1 calc R . .
C26 C 0.4082(4) 0.2978(3) 0.44626(18) 0.0483(10) Uani 1 1 d . . .
H26A H 0.4089 0.3644 0.4323 0.072 Uiso 1 1 calc R . .
H26B H 0.4958 0.2688 0.4382 0.072 Uiso 1 1 calc R . .
H26C H 0.3927 0.2936 0.4954 0.072 Uiso 1 1 calc R . .
C27 C 0.2836(4) 0.1479(3) 0.41865(18) 0.0415(8) Uani 1 1 d . . .
H27A H 0.2026 0.1248 0.3916 0.062 Uiso 1 1 calc R . .
H27B H 0.2731 0.1374 0.4678 0.062 Uiso 1 1 calc R . .
H27C H 0.3636 0.1136 0.4050 0.062 Uiso 1 1 calc R . .
C28 C 0.2228(4) 0.2913(3) 0.3576(2) 0.0474(9) Uani 1 1 d . . .
H28 H 0.1524 0.2556 0.3341 0.057 Uiso 1 1 calc R . .
N1 N 0.7162(2) 0.18771(16) 0.33225(11) 0.0203(5) Uani 1 1 d . . .
N3 N 0.5664(3) 0.09609(17) 0.25754(13) 0.0282(6) Uani 1 1 d . . .
N2 N 0.7104(2) -0.00775(16) 0.32519(11) 0.0185(5) Uani 1 1 d . . .
N4 N 0.7010(2) 0.08962(19) 0.56852(12) 0.0278(5) Uani 1 1 d . . .
N5 N 0.3003(3) 0.2481(2) 0.40604(13) 0.0357(6) Uani 1 1 d . . .
O1 O 0.93597(19) 0.18901(13) 0.42001(9) 0.0216(4) Uani 1 1 d . . .
O2 O 0.92449(19) -0.02570(13) 0.41589(9) 0.0196(4) Uani 1 1 d . . .
O3 O 0.71485(19) 0.08464(14) 0.45315(9) 0.0212(4) Uani 1 1 d . . .
O4 O 0.2355(3) 0.3749(2) 0.34073(19) 0.0748(10) Uani 1 1 d . . .
Cl1 Cl 0.97698(7) 0.08627(5) 0.28239(3) 0.02264(16) Uani 1 1 d . . .
Cr1 Cr 0.83813(4) 0.08545(3) 0.37377(2) 0.01784(12) Uani 1 1 d . . .






_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 O1 1.330(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.433(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 C7 1.421(4) . ?
C6 N1 1.386(3) . ?
C7 C8 1.356(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8 0.9500 . ?
C9 N1 1.333(4) . ?
C9 N3 1.400(4) . ?
C10 N2 1.332(3) . ?
C10 N3 1.397(4) . ?
C10 C11 1.427(4) . ?
C11 C12 1.354(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(4) . ?
C13 C15 1.410(4) . ?
C14 N2 1.380(3) . ?
C14 C18 1.432(4) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 O2 1.324(3) . ?
C19 C20 1.479(5) . ?
C19 N3 1.508(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.384(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N4 1.453(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.472(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O3 1.263(3) . ?
C25 N4 1.308(4) . ?
C25 H25 0.9500 . ?
C26 N5 1.456(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N5 1.449(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O4 1.234(5) . ?
C28 N5 1.319(4) . ?
C28 H28 0.9500 . ?
N1 Cr1 2.012(2) . ?
N2 Cr1 2.011(2) . ?
O1 Cr1 1.9381(19) . ?
O2 Cr1 1.9396(18) . ?
O3 Cr1 2.0351(19) . ?
Cl1 Cr1 2.3228(8) . ?



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













































































































































O1 C1 C2 123.9(3) . . ?
O1 C1 C6 119.0(2) . . ?
C2 C1 C6 117.1(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C7 115.4(3) . . ?
C4 C5 C7 125.5(3) . . ?
N1 C6 C5 123.4(3) . . ?
N1 C6 C1 114.8(2) . . ?
C5 C6 C1 121.7(3) . . ?
C8 C7 C5 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 H7 119.4 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N1 C9 N3 121.0(2) . . ?
N1 C9 C8 119.5(3) . . ?
N3 C9 C8 119.4(2) . . ?
N2 C10 N3 120.8(2) . . ?
N2 C10 C11 119.7(2) . . ?
N3 C10 C11 119.5(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C15 120.1(2) . . ?
C14 C13 C12 115.7(2) . . ?
C15 C13 C12 124.3(3) . . ?
N2 C14 C13 123.1(2) . . ?
N2 C14 C18 115.6(2) . . ?
C13 C14 C18 121.2(2) . . ?
C16 C15 C13 117.6(3) . . ?
C16 C15 H15 121.2 . . ?
C13 C15 H15 121.2 . . ?
C15 C16 C17 123.1(3) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O2 C18 C17 124.3(2) . . ?
O2 C18 C14 118.6(2) . . ?
C17 C18 C14 117.0(2) . . ?
C20 C19 N3 118.0(3) . . ?
C20 C19 H19A 107.8 . . ?
N3 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
N3 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 C21 110.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21A 107.1 . . ?
C20 C21 H21A 107.0 . . ?
C22 C21 H21B 107.0 . . ?
C20 C21 H21B 107.0 . . ?
H21A C21 H21B 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 N4 122.9(3) . . ?
O3 C25 H25 118.5 . . ?
N4 C25 H25 118.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 N5 124.6(4) . . ?
O4 C28 H28 117.7 . . ?
N5 C28 H28 117.7 . . ?
C9 N1 C6 119.8(2) . . ?
C9 N1 Cr1 130.71(19) . . ?
C6 N1 Cr1 109.44(17) . . ?
C10 N3 C9 127.9(2) . . ?
C10 N3 C19 115.5(2) . . ?
C9 N3 C19 116.4(2) . . ?
C10 N2 C14 120.0(2) . . ?
C10 N2 Cr1 131.06(19) . . ?
C14 N2 Cr1 108.98(17) . . ?
C25 N4 C23 121.5(2) . . ?
C25 N4 C24 121.1(2) . . ?
C23 N4 C24 117.4(2) . . ?
C28 N5 C27 120.4(3) . . ?
C28 N5 C26 121.6(3) . . ?
C27 N5 C26 118.0(3) . . ?
C1 O1 Cr1 111.66(16) . . ?
C18 O2 Cr1 111.70(16) . . ?
C25 O3 Cr1 118.15(18) . . ?
O1 Cr1 O2 103.07(7) . . ?
O1 Cr1 N2 170.65(9) . . ?
O2 Cr1 N2 84.83(9) . . ?
O1 Cr1 N1 84.71(9) . . ?
O2 Cr1 N1 169.34(9) . . ?
N2 Cr1 N1 86.84(9) . . ?
O1 Cr1 O3 87.61(8) . . ?
O2 Cr1 O3 86.81(8) . . ?
N2 Cr1 O3 87.86(9) . . ?
N1 Cr1 O3 86.23(9) . . ?
O1 Cr1 Cl1 92.79(6) . . ?
O2 Cr1 Cl1 93.49(6) . . ?
N2 Cr1 Cl1 91.69(7) . . ?
N1 Cr1 Cl1 93.40(7) . . ?
O3 Cr1 Cl1 179.44(6) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag














































































































O1 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C7 179.2(3) . . . . ?
C4 C5 C6 N1 179.1(3) . . . . ?
C7 C5 C6 N1 0.2(4) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C7 C5 C6 C1 179.3(3) . . . . ?
O1 C1 C6 N1 0.5(4) . . . . ?
C2 C1 C6 N1 -179.7(3) . . . . ?
O1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C6 C5 C7 C8 0.2(4) . . . . ?
C4 C5 C7 C8 -178.6(3) . . . . ?
C5 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 N1 1.2(4) . . . . ?
C7 C8 C9 N3 -179.8(3) . . . . ?
N2 C10 C11 C12 0.9(4) . . . . ?
N3 C10 C11 C12 -178.5(3) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
C11 C12 C13 C15 175.3(3) . . . . ?
C15 C13 C14 N2 -176.3(3) . . . . ?
C12 C13 C14 N2 2.3(4) . . . . ?
C15 C13 C14 C18 3.2(4) . . . . ?
C12 C13 C14 C18 -178.1(2) . . . . ?
C14 C13 C15 C16 0.4(4) . . . . ?
C12 C13 C15 C16 -178.2(3) . . . . ?
C13 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 O2 -178.5(3) . . . . ?
C16 C17 C18 C14 3.3(4) . . . . ?
N2 C14 C18 O2 -3.7(4) . . . . ?
C13 C14 C18 O2 176.7(2) . . . . ?
N2 C14 C18 C17 174.6(2) . . . . ?
C13 C14 C18 C17 -5.0(4) . . . . ?
N3 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 176.7(5) . . . . ?
N3 C9 N1 C6 -179.8(3) . . . . ?
C8 C9 N1 C6 -0.8(4) . . . . ?
N3 C9 N1 Cr1 -3.2(4) . . . . ?
C8 C9 N1 Cr1 175.8(2) . . . . ?
C5 C6 N1 C9 0.2(4) . . . . ?
C1 C6 N1 C9 -179.0(3) . . . . ?
C5 C6 N1 Cr1 -177.1(2) . . . . ?
C1 C6 N1 Cr1 3.7(3) . . . . ?
N2 C10 N3 C9 -12.1(5) . . . . ?
C11 C10 N3 C9 167.3(3) . . . . ?
N2 C10 N3 C19 161.0(3) . . . . ?
C11 C10 N3 C19 -19.6(4) . . . . ?
N1 C9 N3 C10 14.5(5) . . . . ?
C8 C9 N3 C10 -164.5(3) . . . . ?
N1 C9 N3 C19 -158.6(3) . . . . ?
C8 C9 N3 C19 22.4(4) . . . . ?
C20 C19 N3 C10 92.5(4) . . . . ?
C20 C19 N3 C9 -93.6(4) . . . . ?
N3 C10 N2 C14 177.5(2) . . . . ?
C11 C10 N2 C14 -1.9(4) . . . . ?
N3 C10 N2 Cr1 -1.6(4) . . . . ?
C11 C10 N2 Cr1 178.99(19) . . . . ?
C13 C14 N2 C10 0.2(4) . . . . ?
C18 C14 N2 C10 -179.3(3) . . . . ?
C13 C14 N2 Cr1 179.5(2) . . . . ?
C18 C14 N2 Cr1 -0.1(3) . . . . ?
O3 C25 N4 C23 1.3(5) . . . . ?
O3 C25 N4 C24 -176.6(3) . . . . ?
O4 C28 N5 C27 -175.5(4) . . . . ?
O4 C28 N5 C26 1.8(6) . . . . ?
C2 C1 O1 Cr1 175.7(2) . . . . ?
C6 C1 O1 Cr1 -4.6(3) . . . . ?
C17 C18 O2 Cr1 -172.6(2) . . . . ?
C14 C18 O2 Cr1 5.6(3) . . . . ?
N4 C25 O3 Cr1 171.7(2) . . . . ?
C1 O1 Cr1 O2 -167.49(17) . . . . ?
C1 O1 Cr1 N2 -20.3(6) . . . . ?
C1 O1 Cr1 N1 5.10(18) . . . . ?
C1 O1 Cr1 O3 -81.33(18) . . . . ?
C1 O1 Cr1 Cl1 98.27(17) . . . . ?
C18 O2 Cr1 O1 170.63(17) . . . . ?
C18 O2 Cr1 N2 -4.30(17) . . . . ?
C18 O2 Cr1 N1 34.5(5) . . . . ?
C18 O2 Cr1 O3 83.84(17) . . . . ?
C18 O2 Cr1 Cl1 -95.69(17) . . . . ?
C10 N2 Cr1 O1 33.5(7) . . . . ?
C14 N2 Cr1 O1 -145.7(5) . . . . ?
C10 N2 Cr1 O2 -178.5(3) . . . . ?
C14 N2 Cr1 O2 2.33(17) . . . . ?
C10 N2 Cr1 N1 8.2(3) . . . . ?
C14 N2 Cr1 N1 -171.00(19) . . . . ?
C10 N2 Cr1 O3 94.5(3) . . . . ?
C14 N2 Cr1 O3 -84.66(18) . . . . ?
C10 N2 Cr1 Cl1 -85.2(3) . . . . ?
C14 N2 Cr1 Cl1 95.68(17) . . . . ?
C9 N1 Cr1 O1 178.3(3) . . . . ?
C6 N1 Cr1 O1 -4.80(18) . . . . ?
C9 N1 Cr1 O2 -44.4(6) . . . . ?
C6 N1 Cr1 O2 132.5(4) . . . . ?
C9 N1 Cr1 N2 -5.7(3) . . . . ?
C6 N1 Cr1 N2 171.20(19) . . . . ?
C9 N1 Cr1 O3 -93.7(3) . . . . ?
C6 N1 Cr1 O3 83.14(18) . . . . ?
C9 N1 Cr1 Cl1 85.8(3) . . . . ?
C6 N1 Cr1 Cl1 -97.29(18) . . . . ?
C25 O3 Cr1 O1 -52.7(2) . . . . ?
C25 O3 Cr1 O2 50.5(2) . . . . ?
C25 O3 Cr1 N2 135.4(2) . . . . ?
C25 O3 Cr1 N1 -137.6(2) . . . . ?
C25 O3 Cr1 Cl1 173(100) . . . . ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.808

_refine_diff_density_min         -0.616

_refine_diff_density_rms         0.071

_database_code_depnum_ccdc_archive 'CCDC 986184'
