# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_mwal22

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Cr N2'
_chemical_formula_weight         408.58

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'

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

_cell_length_a                   8.6668(2)
_cell_length_b                   8.6668(2)
_cell_length_c                   30.8408(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2316.56(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32450
_cell_measurement_theta_min      2.3452
_cell_measurement_theta_max      29.3009

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87304
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.88
_reflns_number_total             2764
_reflns_number_gt                2684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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 > 2sigma(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)+(0.0308P)²+0.8188P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_number_reflns         2764
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_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
Cr Cr 0.5000 0.0000 0.388858(9) 0.00956(8) Uani 1 2 d S . .
N N 0.55190(13) 0.23127(13) 0.36423(4) 0.0115(2) Uani 1 1 d . . .
C1 C 0.39602(15) 0.20576(15) 0.35943(5) 0.0118(3) Uani 1 1 d . . .
C2 C 0.32723(17) 0.17404(16) 0.40045(4) 0.0133(3) Uani 1 1 d . . .
H2 H 0.2221 0.1502 0.4060 0.016 Uiso 1 1 calc R . .
C3 C 0.44888(16) 0.18539(16) 0.43155(4) 0.0117(3) Uani 1 1 d . . .
H3 H 0.4402 0.1715 0.4620 0.014 Uiso 1 1 calc R . .
C4 C 0.58537(16) 0.22145(16) 0.40813(4) 0.0117(3) Uani 1 1 d . . .
C5 C 0.31582(17) 0.22481(17) 0.31612(4) 0.0147(3) Uani 1 1 d . . .
C6 C 0.22905(19) 0.37986(18) 0.31696(5) 0.0212(3) Uani 1 1 d . . .
H6A H 0.3025 0.4638 0.3221 0.032 Uiso 1 1 calc R . .
H6B H 0.1520 0.3784 0.3402 0.032 Uiso 1 1 calc R . .
H6C H 0.1774 0.3960 0.2891 0.032 Uiso 1 1 calc R . .
C7 C 0.19959(18) 0.09308(18) 0.30917(5) 0.0200(3) Uani 1 1 d . . .
H7A H 0.1205 0.0969 0.3319 0.030 Uiso 1 1 calc R . .
H7B H 0.2535 -0.0062 0.3105 0.030 Uiso 1 1 calc R . .
H7C H 0.1506 0.1046 0.2807 0.030 Uiso 1 1 calc R . .
C8 C 0.43293(19) 0.2278(2) 0.27907(5) 0.0228(3) Uani 1 1 d . . .
H8A H 0.4898 0.1301 0.2785 0.034 Uiso 1 1 calc R . .
H8B H 0.5053 0.3132 0.2835 0.034 Uiso 1 1 calc R . .
H8C H 0.3788 0.2420 0.2515 0.034 Uiso 1 1 calc R . .
C9 C 0.74110(16) 0.26819(16) 0.42583(4) 0.0139(3) Uani 1 1 d . . .
C10 C 0.73179(18) 0.44080(17) 0.43713(5) 0.0194(3) Uani 1 1 d . . .
H10A H 0.6553 0.4564 0.4601 0.029 Uiso 1 1 calc R . .
H10B H 0.7013 0.4993 0.4113 0.029 Uiso 1 1 calc R . .
H10C H 0.8329 0.4767 0.4472 0.029 Uiso 1 1 calc R . .
C11 C 0.77988(19) 0.17619(18) 0.46697(5) 0.0194(3) Uani 1 1 d . . .
H11A H 0.7834 0.0659 0.4601 0.029 Uiso 1 1 calc R . .
H11B H 0.7005 0.1948 0.4890 0.029 Uiso 1 1 calc R . .
H11C H 0.8805 0.2092 0.4781 0.029 Uiso 1 1 calc R . .
C12 C 0.86843(16) 0.24347(18) 0.39206(5) 0.0188(3) Uani 1 1 d . . .
H12A H 0.8422 0.2993 0.3654 0.028 Uiso 1 1 calc R . .
H12B H 0.8779 0.1331 0.3857 0.028 Uiso 1 1 calc R . .
H12C H 0.9666 0.2822 0.4035 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
Cr C3 2.1240(14) . ?
Cr C3 2.1240(14) 2_655 ?
Cr C4 2.1411(14) . ?
Cr C4 2.1411(14) 2_655 ?
Cr C2 2.1552(15) . ?
Cr C2 2.1552(15) 2_655 ?
Cr N 2.1902(12) 2_655 ?
Cr N 2.1902(12) . ?
Cr C1 2.1945(13) 2_655 ?
Cr C1 2.1945(13) . ?
N C1 1.3769(18) . ?
N C4 1.3874(17) . ?
C1 C2 1.4254(19) . ?
C1 C5 1.5146(19) . ?
C2 C3 1.4288(19) . ?
C3 C4 1.4208(19) . ?
C4 C9 1.5111(19) . ?
C5 C8 1.529(2) . ?
C5 C7 1.538(2) . ?
C5 C6 1.540(2) . ?
C9 C12 1.5323(19) . ?
C9 C11 1.5359(19) . ?
C9 C10 1.538(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
C3 Cr C3 103.38(7) . 2_655 ?
C3 Cr C4 38.91(5) . . ?
C3 Cr C4 115.71(5) 2_655 . ?
C3 Cr C4 115.71(5) . 2_655 ?
C3 Cr C4 38.91(5) 2_655 2_655 ?
C4 Cr C4 147.76(7) . 2_655 ?
C3 Cr C2 39.00(5) . . ?
C3 Cr C2 124.86(5) 2_655 . ?
C4 Cr C2 64.32(5) . . ?
C4 Cr C2 109.95(5) 2_655 . ?
C3 Cr C2 124.85(5) . 2_655 ?
C3 Cr C2 39.00(5) 2_655 2_655 ?
C4 Cr C2 109.95(5) . 2_655 ?
C4 Cr C2 64.32(5) 2_655 2_655 ?
C2 Cr C2 160.91(7) . 2_655 ?
C3 Cr N 149.82(5) . 2_655 ?
C3 Cr N 64.25(5) 2_655 2_655 ?
C4 Cr N 170.97(5) . 2_655 ?
C4 Cr N 37.34(5) 2_655 2_655 ?
C2 Cr N 123.73(5) . 2_655 ?
C2 Cr N 63.88(5) 2_655 2_655 ?
C3 Cr N 64.25(5) . . ?
C3 Cr N 149.82(5) 2_655 . ?
C4 Cr N 37.34(5) . . ?
C4 Cr N 170.97(5) 2_655 . ?
C2 Cr N 63.88(5) . . ?
C2 Cr N 123.73(5) 2_655 . ?
N Cr N 139.41(6) 2_655 . ?
C3 Cr C1 163.08(5) . 2_655 ?
C3 Cr C1 63.65(5) 2_655 2_655 ?
C4 Cr C1 134.53(5) . 2_655 ?
C4 Cr C1 61.86(5) 2_655 2_655 ?
C2 Cr C1 157.31(5) . 2_655 ?
C2 Cr C1 38.24(5) 2_655 2_655 ?
N Cr C1 36.60(5) 2_655 2_655 ?
N Cr C1 121.05(5) . 2_655 ?
C3 Cr C1 63.65(5) . . ?
C3 Cr C1 163.08(5) 2_655 . ?
C4 Cr C1 61.86(5) . . ?
C4 Cr C1 134.53(5) 2_655 . ?
C2 Cr C1 38.24(5) . . ?
C2 Cr C1 157.31(5) 2_655 . ?
N Cr C1 121.05(5) 2_655 . ?
N Cr C1 36.60(5) . . ?
C1 Cr C1 131.13(7) 2_655 . ?
C1 N C4 107.47(12) . . ?
C1 N Cr 71.87(8) . . ?
C4 N Cr 69.41(8) . . ?
N C1 C2 110.24(12) . . ?
N C1 C5 121.84(13) . . ?
C2 C1 C5 127.71(12) . . ?
N C1 Cr 71.53(8) . . ?
C2 C1 Cr 69.39(8) . . ?
C5 C1 Cr 129.92(10) . . ?
C1 C2 C3 105.90(12) . . ?
C1 C2 Cr 72.37(8) . . ?
C3 C2 Cr 69.32(8) . . ?
C4 C3 C2 106.75(11) . . ?
C4 C3 Cr 71.19(8) . . ?
C2 C3 Cr 71.68(8) . . ?
N C4 C3 109.61(11) . . ?
N C4 C9 121.52(12) . . ?
C3 C4 C9 128.24(12) . . ?
N C4 Cr 73.25(8) . . ?
C3 C4 Cr 69.89(8) . . ?
C9 C4 Cr 130.48(10) . . ?
C1 C5 C8 110.87(12) . . ?
C1 C5 C7 110.05(12) . . ?
C8 C5 C7 110.07(13) . . ?
C1 C5 C6 107.72(12) . . ?
C8 C5 C6 108.79(13) . . ?
C7 C5 C6 109.29(12) . . ?
C4 C9 C12 111.12(11) . . ?
C4 C9 C11 110.77(12) . . ?
C12 C9 C11 109.35(12) . . ?
C4 C9 C10 107.20(12) . . ?
C12 C9 C10 109.14(12) . . ?
C11 C9 C10 109.21(12) . . ?

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
C3 Cr N C1 -79.79(9) . . . . ?
C3 Cr N C1 -151.24(10) 2_655 . . . ?
C4 Cr N C1 -117.42(11) . . . . ?
C4 Cr N C1 12.2(3) 2_655 . . . ?
C2 Cr N C1 -36.21(8) . . . . ?
C2 Cr N C1 164.05(8) 2_655 . . . ?
N Cr N C1 76.01(8) 2_655 . . . ?
C1 Cr N C1 118.50(10) 2_655 . . . ?
C3 Cr N C4 37.63(8) . . . . ?
C3 Cr N C4 -33.82(13) 2_655 . . . ?
C4 Cr N C4 129.6(3) 2_655 . . . ?
C2 Cr N C4 81.20(8) . . . . ?
C2 Cr N C4 -78.54(9) 2_655 . . . ?
N Cr N C4 -166.57(8) 2_655 . . . ?
C1 Cr N C4 -124.09(8) 2_655 . . . ?
C1 Cr N C4 117.42(11) . . . . ?
C4 N C1 C2 -1.85(16) . . . . ?
Cr N C1 C2 58.75(10) . . . . ?
C4 N C1 C5 173.32(13) . . . . ?
Cr N C1 C5 -126.09(13) . . . . ?
C4 N C1 Cr -60.59(9) . . . . ?
C3 Cr C1 N 81.60(8) . . . . ?
C3 Cr C1 N 123.75(18) 2_655 . . . ?
C4 Cr C1 N 37.64(8) . . . . ?
C4 Cr C1 N -177.34(8) 2_655 . . . ?
C2 Cr C1 N 121.02(12) . . . . ?
C2 Cr C1 N -36.34(18) 2_655 . . . ?
N Cr C1 N -132.53(9) 2_655 . . . ?
C1 Cr C1 N -88.44(8) 2_655 . . . ?
C3 Cr C1 C2 -39.42(8) . . . . ?
C3 Cr C1 C2 2.7(2) 2_655 . . . ?
C4 Cr C1 C2 -83.39(9) . . . . ?
C4 Cr C1 C2 61.64(11) 2_655 . . . ?
C2 Cr C1 C2 -157.36(11) 2_655 . . . ?
N Cr C1 C2 106.45(8) 2_655 . . . ?
N Cr C1 C2 -121.02(12) . . . . ?
C1 Cr C1 C2 150.54(8) 2_655 . . . ?
C3 Cr C1 C5 -161.92(14) . . . . ?
C3 Cr C1 C5 -119.77(19) 2_655 . . . ?
C4 Cr C1 C5 154.11(14) . . . . ?
C4 Cr C1 C5 -60.86(15) 2_655 . . . ?
C2 Cr C1 C5 -122.50(16) . . . . ?
C2 Cr C1 C5 80.14(19) 2_655 . . . ?
N Cr C1 C5 -16.05(14) 2_655 . . . ?
N Cr C1 C5 116.47(16) . . . . ?
C1 Cr C1 C5 28.04(11) 2_655 . . . ?
N C1 C2 C3 1.56(16) . . . . ?
C5 C1 C2 C3 -173.25(13) . . . . ?
Cr C1 C2 C3 61.59(9) . . . . ?
N C1 C2 Cr -60.03(10) . . . . ?
C5 C1 C2 Cr 125.16(15) . . . . ?
C3 Cr C2 C1 115.29(11) . . . . ?
C3 Cr C2 C1 -179.03(8) 2_655 . . . ?
C4 Cr C2 C1 76.38(8) . . . . ?
C4 Cr C2 C1 -138.14(8) 2_655 . . . ?
C2 Cr C2 C1 152.99(8) 2_655 . . . ?
N Cr C2 C1 -98.91(8) 2_655 . . . ?
N Cr C2 C1 34.69(8) . . . . ?
C1 Cr C2 C1 -73.77(19) 2_655 . . . ?
C3 Cr C2 C3 65.68(12) 2_655 . . . ?
C4 Cr C2 C3 -38.91(8) . . . . ?
C4 Cr C2 C3 106.57(9) 2_655 . . . ?
C2 Cr C2 C3 37.70(7) 2_655 . . . ?
N Cr C2 C3 145.80(8) 2_655 . . . ?
N Cr C2 C3 -80.60(8) . . . . ?
C1 Cr C2 C3 170.94(12) 2_655 . . . ?
C1 Cr C2 C3 -115.29(11) . . . . ?
C1 C2 C3 C4 -0.66(15) . . . . ?
Cr C2 C3 C4 62.98(9) . . . . ?
C1 C2 C3 Cr -63.63(10) . . . . ?
C3 Cr C3 C4 114.54(8) 2_655 . . . ?
C4 Cr C3 C4 153.90(7) 2_655 . . . ?
C2 Cr C3 C4 -115.69(11) . . . . ?
C2 Cr C3 C4 78.42(9) 2_655 . . . ?
N Cr C3 C4 175.91(9) 2_655 . . . ?
N Cr C3 C4 -36.12(7) . . . . ?
C1 Cr C3 C4 76.4(2) 2_655 . . . ?
C1 Cr C3 C4 -77.04(8) . . . . ?
C3 Cr C3 C2 -129.77(9) 2_655 . . . ?
C4 Cr C3 C2 115.69(11) . . . . ?
C4 Cr C3 C2 -90.41(9) 2_655 . . . ?
C2 Cr C3 C2 -165.89(6) 2_655 . . . ?
N Cr C3 C2 -68.40(12) 2_655 . . . ?
N Cr C3 C2 79.56(8) . . . . ?
C1 Cr C3 C2 -167.95(16) 2_655 . . . ?
C1 Cr C3 C2 38.65(8) . . . . ?
C1 N C4 C3 1.41(15) . . . . ?
Cr N C4 C3 -60.77(10) . . . . ?
C1 N C4 C9 -170.18(12) . . . . ?
Cr N C4 C9 127.64(13) . . . . ?
C1 N C4 Cr 62.18(9) . . . . ?
C2 C3 C4 N -0.44(16) . . . . ?
Cr C3 C4 N 62.86(10) . . . . ?
C2 C3 C4 C9 170.42(13) . . . . ?
Cr C3 C4 C9 -126.28(14) . . . . ?
C2 C3 C4 Cr -63.30(10) . . . . ?
C3 Cr C4 N -118.91(11) . . . . ?
C3 Cr C4 N 161.91(7) 2_655 . . . ?
C4 Cr C4 N -166.89(7) 2_655 . . . ?
C2 Cr C4 N -79.91(8) . . . . ?
C2 Cr C4 N 119.88(8) 2_655 . . . ?
N Cr C4 N 74.3(3) 2_655 . . . ?
C1 Cr C4 N 84.46(10) 2_655 . . . ?
C1 Cr C4 N -36.89(7) . . . . ?
C3 Cr C4 C3 -79.19(11) 2_655 . . . ?
C4 Cr C4 C3 -47.99(7) 2_655 . . . ?
C2 Cr C4 C3 39.00(8) . . . . ?
C2 Cr C4 C3 -121.22(8) 2_655 . . . ?
N Cr C4 C3 -166.8(3) 2_655 . . . ?
N Cr C4 C3 118.91(11) . . . . ?
C1 Cr C4 C3 -156.63(8) 2_655 . . . ?
C1 Cr C4 C3 82.02(9) . . . . ?
C3 Cr C4 C9 123.65(15) . . . . ?
C3 Cr C4 C9 44.47(14) 2_655 . . . ?
C4 Cr C4 C9 75.67(12) 2_655 . . . ?
C2 Cr C4 C9 162.65(14) . . . . ?
C2 Cr C4 C9 2.44(14) 2_655 . . . ?
N Cr C4 C9 -43.1(4) 2_655 . . . ?
N Cr C4 C9 -117.44(15) . . . . ?
C1 Cr C4 C9 -32.98(16) 2_655 . . . ?
C1 Cr C4 C9 -154.33(14) . . . . ?
N C1 C5 C8 16.32(19) . . . . ?
C2 C1 C5 C8 -169.41(14) . . . . ?
Cr C1 C5 C8 -75.59(16) . . . . ?
N C1 C5 C7 138.33(14) . . . . ?
C2 C1 C5 C7 -47.4(2) . . . . ?
Cr C1 C5 C7 46.42(17) . . . . ?
N C1 C5 C6 -102.60(15) . . . . ?
C2 C1 C5 C6 71.66(18) . . . . ?
Cr C1 C5 C6 165.49(11) . . . . ?
N C4 C9 C12 -29.45(18) . . . . ?
C3 C4 C9 C12 160.65(14) . . . . ?
Cr C4 C9 C12 65.07(16) . . . . ?
N C4 C9 C11 -151.21(13) . . . . ?
C3 C4 C9 C11 38.89(19) . . . . ?
Cr C4 C9 C11 -56.69(16) . . . . ?
N C4 C9 C10 89.72(15) . . . . ?
C3 C4 C9 C10 -80.17(17) . . . . ?
Cr C4 C9 C10 -175.75(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.041
_iucr_refine_instruction_details 
;
TITL mwal22 in P-42(1)c
CELL  0.71073   8.6668   8.6668  30.8408   90.000   90.000   90.000
ZERR     2.00   0.0002   0.0002   0.0012    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y,   Z
SYMM    Y, - X, - Z
SYMM  - Y,   X, - Z
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, 1/2 - Z
SYMM  1/2 - Y, 1/2 - X, 1/2 + Z
SYMM  1/2 + Y, 1/2 + X, 1/2 + Z
SFAC  C    H    N    CR
UNIT  96   160  8    4
SIZE  0.19 0.19 0.09
TEMP  -173
SHEL  999 0.76
ACTA
CONF

FMAP   2
PLAN   10
L.S.   8
TWIN
WGHT    0.030800    0.818800
BASF   0.16893
FVAR       3.70839
CR    4    0.500000    0.000000    0.388858    10.50000    0.00968    0.00928 =
         0.00970    0.00000    0.00000    0.00063
N     3    0.551902    0.231267    0.364227    11.00000    0.01304    0.01065 =
         0.01093    0.00184   -0.00023   -0.00013
C1    1    0.396024    0.205756    0.359426    11.00000    0.01198    0.01126 =
         0.01225    0.00067    0.00022    0.00088
C2    1    0.327227    0.174036    0.400448    11.00000    0.01265    0.01251 =
         0.01467    0.00055    0.00090    0.00152
AFIX  43
H2    2    0.222053    0.150230    0.405975    11.00000   -1.20000
AFIX   0
C3    1    0.448880    0.185386    0.431553    11.00000    0.01466    0.01002 =
         0.01055   -0.00048   -0.00001    0.00218
AFIX  43
H3    2    0.440184    0.171501    0.462010    11.00000   -1.20000
AFIX   0
C4    1    0.585369    0.221448    0.408132    11.00000    0.01374    0.00950 =
         0.01194   -0.00045   -0.00028    0.00081
C5    1    0.315817    0.224811    0.316124    11.00000    0.01375    0.01756 =
         0.01279    0.00351   -0.00170   -0.00027
C6    1    0.229051    0.379861    0.316963    11.00000    0.02287    0.02085 =
         0.01996    0.00461   -0.00566    0.00354
AFIX 137
H6A   2    0.302528    0.463823    0.322125    11.00000   -1.50000
H6B   2    0.152049    0.378374    0.340229    11.00000   -1.50000
H6C   2    0.177364    0.396048    0.289069    11.00000   -1.50000
AFIX   0
C7    1    0.199589    0.093076    0.309165    11.00000    0.02056    0.02241 =
         0.01694    0.00274   -0.00620   -0.00306
AFIX 137
H7A   2    0.120524    0.096894    0.331857    11.00000   -1.50000
H7B   2    0.253545   -0.006182    0.310498    11.00000   -1.50000
H7C   2    0.150619    0.104557    0.280706    11.00000   -1.50000
AFIX   0
C8    1    0.432932    0.227787    0.279073    11.00000    0.02324    0.03259 =
         0.01256    0.00527    0.00011    0.00006
AFIX 137
H8A   2    0.489788    0.130068    0.278476    11.00000   -1.50000
H8B   2    0.505338    0.313186    0.283519    11.00000   -1.50000
H8C   2    0.378753    0.242014    0.251469    11.00000   -1.50000
AFIX   0
C9    1    0.741099    0.268189    0.425827    11.00000    0.01386    0.01332 =
         0.01455   -0.00028   -0.00174   -0.00010
C10   1    0.731788    0.440802    0.437134    11.00000    0.01996    0.01562 =
         0.02259   -0.00387   -0.00279   -0.00170
AFIX 137
H10A  2    0.655272    0.456366    0.460117    11.00000   -1.50000
H10B  2    0.701251    0.499313    0.411332    11.00000   -1.50000
H10C  2    0.832910    0.476699    0.447156    11.00000   -1.50000
AFIX   0
C11   1    0.779876    0.176189    0.466973    11.00000    0.02109    0.01987 =
         0.01714    0.00075   -0.00746   -0.00088
AFIX 137
H11A  2    0.783424    0.065886    0.460052    11.00000   -1.50000
H11B  2    0.700477    0.194785    0.488986    11.00000   -1.50000
H11C  2    0.880469    0.209196    0.478134    11.00000   -1.50000
AFIX   0
C12   1    0.868429    0.243466    0.392064    11.00000    0.01224    0.02238 =
         0.02165   -0.00342   -0.00041   -0.00076
AFIX 137
H12A  2    0.842180    0.299283    0.365432    11.00000   -1.50000
H12B  2    0.877945    0.133096    0.385694    11.00000   -1.50000
H12C  2    0.966596    0.282208    0.403473    11.00000   -1.50000
HKLF    4
;
_database_code_depnum_ccdc_archive 'CCDC 987421'
#######################################################################
#
#                 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_mk61

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 Cr N2'
_chemical_formula_weight         464.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   9.0267(5)
_cell_length_b                   32.0929(16)
_cell_length_c                   10.4615(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.962(7)
_cell_angle_gamma                90.00
_cell_volume                     2747.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    15789
_cell_measurement_theta_min      4.1291
_cell_measurement_theta_max      75.7270

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.06719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59471
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.86
_diffrn_reflns_theta_max         75.92
_reflns_number_total             5706
_reflns_number_gt                5086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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 > 2sigma(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)+(0.0787P)²+2.9225P] 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         5706
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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
Cr Cr 0.69968(4) 0.369869(12) 0.80894(4) 0.01984(14) Uani 1 1 d . . .
N1 N 0.4447(2) 0.37398(6) 0.7038(2) 0.0207(4) Uani 1 1 d . . .
N2 N 0.8973(2) 0.39832(7) 0.7890(2) 0.0258(4) Uani 1 1 d . . .
C1 C 0.4965(3) 0.40945(7) 0.7882(2) 0.0213(5) Uani 1 1 d . . .
C2 C 0.5705(3) 0.39770(8) 0.9326(2) 0.0224(5) Uani 1 1 d . . .
C3 C 0.5627(3) 0.35348(8) 0.9365(2) 0.0219(5) Uani 1 1 d . . .
C4 C 0.4827(3) 0.33960(7) 0.7940(2) 0.0213(5) Uani 1 1 d . . .
C5 C 0.4398(3) 0.45224(8) 0.7225(3) 0.0267(5) Uani 1 1 d . . .
C6 C 0.3065(4) 0.46707(9) 0.7676(3) 0.0364(6) Uani 1 1 d . . .
H6A H 0.2186 0.4464 0.7390 0.055 Uiso 1 1 calc R . .
H6B H 0.2622 0.4938 0.7222 0.055 Uiso 1 1 calc R . .
H6C H 0.3540 0.4705 0.8703 0.055 Uiso 1 1 calc R . .
C7 C 0.3621(4) 0.44923(9) 0.5613(3) 0.0337(6) Uani 1 1 d . . .
H7A H 0.4427 0.4385 0.5297 0.051 Uiso 1 1 calc R . .
H7B H 0.3259 0.4769 0.5207 0.051 Uiso 1 1 calc R . .
H7C H 0.2680 0.4304 0.5302 0.051 Uiso 1 1 calc R . .
C8 C 0.5792(4) 0.48410(9) 0.7690(3) 0.0384(7) Uani 1 1 d . . .
H8A H 0.6210 0.4887 0.8708 0.058 Uiso 1 1 calc R . .
H8B H 0.5384 0.5105 0.7193 0.058 Uiso 1 1 calc R . .
H8C H 0.6673 0.4735 0.7465 0.058 Uiso 1 1 calc R . .
C9 C 0.6329(3) 0.42580(9) 1.0598(3) 0.0294(5) Uani 1 1 d . . .
H9A H 0.6937 0.4490 1.0439 0.044 Uiso 1 1 calc R . .
H9B H 0.7051 0.4100 1.1428 0.044 Uiso 1 1 calc R . .
H9C H 0.5404 0.4367 1.0752 0.044 Uiso 1 1 calc R . .
C10 C 0.6219(3) 0.32767(9) 1.0684(3) 0.0301(6) Uani 1 1 d . . .
H10A H 0.6922 0.3447 1.1490 0.045 Uiso 1 1 calc R . .
H10B H 0.6840 0.3038 1.0586 0.045 Uiso 1 1 calc R . .
H10C H 0.5280 0.3177 1.0836 0.045 Uiso 1 1 calc R . .
C11 C 0.4003(3) 0.29803(8) 0.7350(3) 0.0267(5) Uani 1 1 d . . .
C12 C 0.5090(4) 0.26016(9) 0.8017(4) 0.0401(7) Uani 1 1 d . . .
H12A H 0.4510 0.2347 0.7561 0.060 Uiso 1 1 calc R . .
H12B H 0.5352 0.2592 0.9026 0.060 Uiso 1 1 calc R . .
H12C H 0.6102 0.2624 0.7890 0.060 Uiso 1 1 calc R . .
C13 C 0.2499(4) 0.29521(9) 0.7679(3) 0.0368(6) Uani 1 1 d . . .
H13A H 0.1783 0.3192 0.7263 0.055 Uiso 1 1 calc R . .
H13B H 0.2852 0.2953 0.8703 0.055 Uiso 1 1 calc R . .
H13C H 0.1903 0.2694 0.7281 0.055 Uiso 1 1 calc R . .
C14 C 0.3436(4) 0.29697(9) 0.5758(3) 0.0335(6) Uani 1 1 d . . .
H14A H 0.4384 0.2995 0.5536 0.050 Uiso 1 1 calc R . .
H14B H 0.2683 0.3201 0.5327 0.050 Uiso 1 1 calc R . .
H14C H 0.2877 0.2705 0.5385 0.050 Uiso 1 1 calc R . .
C15 C 0.8314(3) 0.37003(8) 0.6793(2) 0.0216(5) Uani 1 1 d . . .
C16 C 0.8501(3) 0.32859(8) 0.7344(3) 0.0263(5) Uani 1 1 d . . .
C17 C 0.9327(3) 0.33224(8) 0.8840(3) 0.0268(5) Uani 1 1 d . . .
C18 C 0.9611(3) 0.37531(7) 0.9139(2) 0.0208(5) Uani 1 1 d . . .
C19 C 0.7819(3) 0.38324(10) 0.5272(3) 0.0323(6) Uani 1 1 d . . .
C20 C 0.7765(4) 0.43139(10) 0.5191(3) 0.0424(7) Uani 1 1 d . . .
H20A H 0.6943 0.4418 0.5494 0.064 Uiso 1 1 calc R . .
H20B H 0.7477 0.4402 0.4217 0.064 Uiso 1 1 calc R . .
H20C H 0.8839 0.4427 0.5809 0.064 Uiso 1 1 calc R . .
C21 C 0.6150(4) 0.36668(11) 0.4266(3) 0.0390(7) Uani 1 1 d . . .
H21A H 0.6209 0.3364 0.4182 0.059 Uiso 1 1 calc R . .
H21B H 0.5826 0.3795 0.3336 0.059 Uiso 1 1 calc R . .
H21C H 0.5344 0.3735 0.4632 0.059 Uiso 1 1 calc R . .
C22 C 0.9148(4) 0.36903(11) 0.4817(3) 0.0388(7) Uani 1 1 d . . .
H22A H 1.0213 0.3794 0.5492 0.058 Uiso 1 1 calc R . .
H22B H 0.8909 0.3801 0.3877 0.058 Uiso 1 1 calc R . .
H22C H 0.9171 0.3385 0.4792 0.058 Uiso 1 1 calc R . .
C23 C 0.8084(3) 0.28815(9) 0.6545(3) 0.0367(6) Uani 1 1 d . . .
H23A H 0.8803 0.2841 0.6068 0.055 Uiso 1 1 calc R . .
H23B H 0.6944 0.2889 0.5843 0.055 Uiso 1 1 calc R . .
H23C H 0.8233 0.2651 0.7202 0.055 Uiso 1 1 calc R . .
C24 C 0.9848(4) 0.29657(9) 0.9865(3) 0.0392(7) Uani 1 1 d . . .
H24A H 1.1043 0.2954 1.0332 0.059 Uiso 1 1 calc R . .
H24B H 0.9422 0.2704 0.9358 0.059 Uiso 1 1 calc R . .
H24C H 0.9417 0.3006 1.0573 0.059 Uiso 1 1 calc R . .
C25 C 1.0754(3) 0.39739(10) 1.0486(3) 0.0334(6) Uani 1 1 d . . .
C26 C 1.2493(4) 0.38988(13) 1.0622(4) 0.0501(9) Uani 1 1 d . . .
H26A H 1.2742 0.3600 1.0749 0.075 Uiso 1 1 calc R . .
H26B H 1.3274 0.4052 1.1438 0.075 Uiso 1 1 calc R . .
H26C H 1.2574 0.3996 0.9765 0.075 Uiso 1 1 calc R . .
C27 C 1.0404(4) 0.44455(10) 1.0353(4) 0.0467(8) Uani 1 1 d . . .
H27A H 1.0525 0.4554 0.9526 0.070 Uiso 1 1 calc R . .
H27B H 1.1178 0.4587 1.1203 0.070 Uiso 1 1 calc R . .
H27C H 0.9286 0.4496 1.0245 0.070 Uiso 1 1 calc R . .
C28 C 1.0632(4) 0.37997(12) 1.1814(3) 0.0464(8) Uani 1 1 d . . .
H28A H 0.9487 0.3801 1.1672 0.070 Uiso 1 1 calc R . .
H28B H 1.1280 0.3974 1.2629 0.070 Uiso 1 1 calc R . .
H28C H 1.1051 0.3514 1.1984 0.070 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
Cr N2 2.092(2) . ?
Cr N1 2.095(2) . ?
Cr C4 2.132(2) . ?
Cr C15 2.148(2) . ?
Cr C18 2.149(2) . ?
Cr C1 2.165(2) . ?
Cr C3 2.232(2) . ?
Cr C16 2.258(2) . ?
Cr C17 2.259(2) . ?
Cr C2 2.259(2) . ?
N1 C1 1.395(3) . ?
N1 C4 1.397(3) . ?
N2 C15 1.385(3) . ?
N2 C18 1.396(3) . ?
C1 C2 1.421(3) . ?
C1 C5 1.524(3) . ?
C2 C3 1.422(4) . ?
C2 C9 1.506(3) . ?
C3 C4 1.426(3) . ?
C3 C10 1.501(3) . ?
C4 C11 1.525(3) . ?
C5 C7 1.532(4) . ?
C5 C8 1.533(4) . ?
C5 C6 1.541(4) . ?
C11 C14 1.523(4) . ?
C11 C12 1.532(4) . ?
C11 C13 1.538(4) . ?
C15 C16 1.431(4) . ?
C15 C19 1.520(3) . ?
C16 C17 1.426(4) . ?
C16 C23 1.504(4) . ?
C17 C18 1.417(4) . ?
C17 C24 1.502(4) . ?
C18 C25 1.525(3) . ?
C19 C21 1.524(4) . ?
C19 C22 1.534(4) . ?
C19 C20 1.547(4) . ?
C25 C26 1.534(4) . ?
C25 C27 1.540(5) . ?
C25 C28 1.544(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr N1 135.61(8) . . ?
N2 Cr C4 170.92(9) . . ?
N1 Cr C4 38.60(8) . . ?
N2 Cr C15 38.10(9) . . ?
N1 Cr C15 116.53(9) . . ?
C4 Cr C15 133.71(9) . . ?
N2 Cr C18 38.43(8) . . ?
N1 Cr C18 171.68(9) . . ?
C4 Cr C18 148.33(9) . . ?
C15 Cr C18 62.71(9) . . ?
N2 Cr C1 117.13(9) . . ?
N1 Cr C1 38.18(8) . . ?
C4 Cr C1 63.06(9) . . ?
C15 Cr C1 127.33(9) . . ?
C18 Cr C1 134.79(9) . . ?
N2 Cr C3 150.91(9) . . ?
N1 Cr C3 64.25(8) . . ?
C4 Cr C3 38.07(9) . . ?
C15 Cr C3 166.47(9) . . ?
C18 Cr C3 118.66(9) . . ?
C1 Cr C3 62.52(9) . . ?
N2 Cr C16 63.84(9) . . ?
N1 Cr C16 122.90(9) . . ?
C4 Cr C16 112.02(9) . . ?
C15 Cr C16 37.79(9) . . ?
C18 Cr C16 62.20(9) . . ?
C1 Cr C16 156.46(9) . . ?
C3 Cr C16 129.34(9) . . ?
N2 Cr C17 63.88(9) . . ?
N1 Cr C17 150.64(9) . . ?
C4 Cr C17 118.26(9) . . ?
C15 Cr C17 62.52(9) . . ?
C18 Cr C17 37.39(9) . . ?
C1 Cr C17 166.73(9) . . ?
C3 Cr C17 109.62(9) . . ?
C16 Cr C17 36.80(9) . . ?
N2 Cr C2 123.56(9) . . ?
N1 Cr C2 63.74(8) . . ?
C4 Cr C2 62.74(9) . . ?
C15 Cr C2 156.58(9) . . ?
C18 Cr C2 113.32(9) . . ?
C1 Cr C2 37.40(9) . . ?
C3 Cr C2 36.91(9) . . ?
C16 Cr C2 163.81(9) . . ?
C17 Cr C2 129.94(9) . . ?
C1 N1 C4 107.21(19) . . ?
C1 N1 Cr 73.66(12) . . ?
C4 N1 Cr 72.15(12) . . ?
C15 N2 C18 107.0(2) . . ?
C15 N2 Cr 73.17(13) . . ?
C18 N2 Cr 73.00(13) . . ?
N1 C1 C2 109.7(2) . . ?
N1 C1 C5 119.4(2) . . ?
C2 C1 C5 129.5(2) . . ?
N1 C1 Cr 68.16(12) . . ?
C2 C1 Cr 74.90(13) . . ?
C5 C1 Cr 133.08(17) . . ?
C1 C2 C3 106.8(2) . . ?
C1 C2 C9 127.8(2) . . ?
C3 C2 C9 125.2(2) . . ?
C1 C2 Cr 67.71(13) . . ?
C3 C2 Cr 70.48(13) . . ?
C9 C2 Cr 130.66(16) . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 C10 125.1(2) . . ?
C4 C3 C10 128.0(2) . . ?
C2 C3 Cr 72.61(13) . . ?
C4 C3 Cr 67.18(13) . . ?
C10 C3 Cr 127.42(17) . . ?
N1 C4 C3 109.3(2) . . ?
N1 C4 C11 118.6(2) . . ?
C3 C4 C11 129.9(2) . . ?
N1 C4 Cr 69.25(13) . . ?
C3 C4 Cr 74.75(13) . . ?
C11 C4 Cr 134.77(17) . . ?
C1 C5 C7 110.5(2) . . ?
C1 C5 C8 112.6(2) . . ?
C7 C5 C8 108.9(2) . . ?
C1 C5 C6 107.3(2) . . ?
C7 C5 C6 107.6(2) . . ?
C8 C5 C6 109.8(2) . . ?
C14 C11 C4 110.1(2) . . ?
C14 C11 C12 109.6(2) . . ?
C4 C11 C12 113.6(2) . . ?
C14 C11 C13 108.8(2) . . ?
C4 C11 C13 106.7(2) . . ?
C12 C11 C13 107.9(2) . . ?
N2 C15 C16 109.8(2) . . ?
N2 C15 C19 121.2(2) . . ?
C16 C15 C19 127.9(2) . . ?
N2 C15 Cr 68.73(13) . . ?
C16 C15 Cr 75.26(14) . . ?
C19 C15 Cr 131.68(17) . . ?
C17 C16 C15 106.5(2) . . ?
C17 C16 C23 125.0(2) . . ?
C15 C16 C23 128.2(2) . . ?
C17 C16 Cr 71.65(14) . . ?
C15 C16 Cr 66.94(13) . . ?
C23 C16 Cr 130.74(18) . . ?
C18 C17 C16 106.5(2) . . ?
C18 C17 C24 127.8(3) . . ?
C16 C17 C24 125.6(3) . . ?
C18 C17 Cr 67.07(13) . . ?
C16 C17 Cr 71.55(14) . . ?
C24 C17 Cr 128.36(18) . . ?
N2 C18 C17 110.1(2) . . ?
N2 C18 C25 118.0(2) . . ?
C17 C18 C25 130.3(2) . . ?
N2 C18 Cr 68.57(12) . . ?
C17 C18 Cr 75.55(14) . . ?
C25 C18 Cr 132.78(17) . . ?
C15 C19 C21 113.2(2) . . ?
C15 C19 C22 108.6(2) . . ?
C21 C19 C22 110.9(2) . . ?
C15 C19 C20 108.9(2) . . ?
C21 C19 C20 108.1(2) . . ?
C22 C19 C20 106.9(2) . . ?
C18 C25 C26 106.2(2) . . ?
C18 C25 C27 109.9(2) . . ?
C26 C25 C27 109.0(3) . . ?
C18 C25 C28 112.7(2) . . ?
C26 C25 C28 108.6(3) . . ?
C27 C25 C28 110.3(3) . . ?

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
N2 Cr N1 C1 -75.85(17) . . . . ?
C4 Cr N1 C1 114.73(19) . . . . ?
C15 Cr N1 C1 -117.50(14) . . . . ?
C18 Cr N1 C1 -34.9(6) . . . . ?
C3 Cr N1 C1 77.56(14) . . . . ?
C16 Cr N1 C1 -160.70(14) . . . . ?
C17 Cr N1 C1 161.98(17) . . . . ?
C2 Cr N1 C1 36.31(14) . . . . ?
N2 Cr N1 C4 169.42(14) . . . . ?
C15 Cr N1 C4 127.77(14) . . . . ?
C18 Cr N1 C4 -149.6(5) . . . . ?
C1 Cr N1 C4 -114.73(19) . . . . ?
C3 Cr N1 C4 -37.17(13) . . . . ?
C16 Cr N1 C4 84.57(15) . . . . ?
C17 Cr N1 C4 47.3(2) . . . . ?
C2 Cr N1 C4 -78.42(14) . . . . ?
N1 Cr N2 C15 -74.46(17) . . . . ?
C4 Cr N2 C15 -27.9(6) . . . . ?
C18 Cr N2 C15 114.32(19) . . . . ?
C1 Cr N2 C15 -116.79(14) . . . . ?
C3 Cr N2 C15 161.57(17) . . . . ?
C16 Cr N2 C15 36.84(14) . . . . ?
C17 Cr N2 C15 78.01(15) . . . . ?
C2 Cr N2 C15 -159.80(13) . . . . ?
N1 Cr N2 C18 171.22(13) . . . . ?
C4 Cr N2 C18 -142.2(5) . . . . ?
C15 Cr N2 C18 -114.32(19) . . . . ?
C1 Cr N2 C18 128.89(14) . . . . ?
C3 Cr N2 C18 47.3(2) . . . . ?
C16 Cr N2 C18 -77.47(15) . . . . ?
C17 Cr N2 C18 -36.31(14) . . . . ?
C2 Cr N2 C18 85.88(16) . . . . ?
C4 N1 C1 C2 1.1(3) . . . . ?
Cr N1 C1 C2 -63.76(16) . . . . ?
C4 N1 C1 C5 -166.9(2) . . . . ?
Cr N1 C1 C5 128.2(2) . . . . ?
C4 N1 C1 Cr 64.84(15) . . . . ?
N2 Cr C1 N1 130.34(13) . . . . ?
C4 Cr C1 N1 -39.47(13) . . . . ?
C15 Cr C1 N1 86.49(16) . . . . ?
C18 Cr C1 N1 173.31(13) . . . . ?
C3 Cr C1 N1 -82.49(14) . . . . ?
C16 Cr C1 N1 44.0(3) . . . . ?
C17 Cr C1 N1 -138.6(4) . . . . ?
C2 Cr C1 N1 -119.0(2) . . . . ?
N2 Cr C1 C2 -110.64(15) . . . . ?
N1 Cr C1 C2 119.0(2) . . . . ?
C4 Cr C1 C2 79.56(15) . . . . ?
C15 Cr C1 C2 -154.49(14) . . . . ?
C18 Cr C1 C2 -67.67(18) . . . . ?
C3 Cr C1 C2 36.53(14) . . . . ?
C16 Cr C1 C2 163.0(2) . . . . ?
C17 Cr C1 C2 -19.6(5) . . . . ?
N2 Cr C1 C5 19.9(3) . . . . ?
N1 Cr C1 C5 -110.5(3) . . . . ?
C4 Cr C1 C5 -149.9(3) . . . . ?
C15 Cr C1 C5 -24.0(3) . . . . ?
C18 Cr C1 C5 62.9(3) . . . . ?
C3 Cr C1 C5 167.1(3) . . . . ?
C16 Cr C1 C5 -66.4(3) . . . . ?
C17 Cr C1 C5 110.9(4) . . . . ?
C2 Cr C1 C5 130.5(3) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C5 C1 C2 C3 166.1(2) . . . . ?
Cr C1 C2 C3 -59.95(15) . . . . ?
N1 C1 C2 C9 -175.4(2) . . . . ?
C5 C1 C2 C9 -9.0(4) . . . . ?
Cr C1 C2 C9 125.0(2) . . . . ?
N1 C1 C2 Cr 59.58(15) . . . . ?
C5 C1 C2 Cr -134.0(3) . . . . ?
N2 Cr C2 C1 91.91(15) . . . . ?
N1 Cr C2 C1 -37.06(13) . . . . ?
C4 Cr C2 C1 -80.50(15) . . . . ?
C15 Cr C2 C1 59.5(3) . . . . ?
C18 Cr C2 C1 134.37(14) . . . . ?
C3 Cr C2 C1 -118.44(19) . . . . ?
C16 Cr C2 C1 -155.3(3) . . . . ?
C17 Cr C2 C1 174.23(14) . . . . ?
N2 Cr C2 C3 -149.65(13) . . . . ?
N1 Cr C2 C3 81.38(14) . . . . ?
C4 Cr C2 C3 37.95(13) . . . . ?
C15 Cr C2 C3 177.9(2) . . . . ?
C18 Cr C2 C3 -107.19(14) . . . . ?
C1 Cr C2 C3 118.44(19) . . . . ?
C16 Cr C2 C3 -36.9(4) . . . . ?
C17 Cr C2 C3 -67.32(17) . . . . ?
N2 Cr C2 C9 -29.5(3) . . . . ?
N1 Cr C2 C9 -158.5(3) . . . . ?
C4 Cr C2 C9 158.1(3) . . . . ?
C15 Cr C2 C9 -61.9(3) . . . . ?
C18 Cr C2 C9 13.0(3) . . . . ?
C1 Cr C2 C9 -121.4(3) . . . . ?
C3 Cr C2 C9 120.2(3) . . . . ?
C16 Cr C2 C9 83.3(4) . . . . ?
C17 Cr C2 C9 52.8(3) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C9 C2 C3 C4 174.8(2) . . . . ?
Cr C2 C3 C4 -58.66(15) . . . . ?
C1 C2 C3 C10 -177.9(2) . . . . ?
C9 C2 C3 C10 -2.7(4) . . . . ?
Cr C2 C3 C10 123.9(2) . . . . ?
C1 C2 C3 Cr 58.18(15) . . . . ?
C9 C2 C3 Cr -126.6(2) . . . . ?
N2 Cr C3 C2 60.0(2) . . . . ?
N1 Cr C3 C2 -79.88(14) . . . . ?
C4 Cr C3 C2 -117.57(19) . . . . ?
C15 Cr C3 C2 -176.5(3) . . . . ?
C18 Cr C3 C2 91.36(15) . . . . ?
C1 Cr C3 C2 -37.01(13) . . . . ?
C16 Cr C3 C2 167.51(14) . . . . ?
C17 Cr C3 C2 131.32(14) . . . . ?
N2 Cr C3 C4 177.59(17) . . . . ?
N1 Cr C3 C4 37.69(13) . . . . ?
C15 Cr C3 C4 -58.9(4) . . . . ?
C18 Cr C3 C4 -151.08(14) . . . . ?
C1 Cr C3 C4 80.56(15) . . . . ?
C16 Cr C3 C4 -74.92(17) . . . . ?
C17 Cr C3 C4 -111.12(15) . . . . ?
C2 Cr C3 C4 117.57(19) . . . . ?
N2 Cr C3 C10 -61.2(3) . . . . ?
N1 Cr C3 C10 158.9(2) . . . . ?
C4 Cr C3 C10 121.2(3) . . . . ?
C15 Cr C3 C10 62.3(5) . . . . ?
C18 Cr C3 C10 -29.9(3) . . . . ?
C1 Cr C3 C10 -158.2(3) . . . . ?
C16 Cr C3 C10 46.3(3) . . . . ?
C17 Cr C3 C10 10.1(2) . . . . ?
C2 Cr C3 C10 -121.2(3) . . . . ?
C1 N1 C4 C3 -1.4(3) . . . . ?
Cr N1 C4 C3 64.48(16) . . . . ?
C1 N1 C4 C11 163.5(2) . . . . ?
Cr N1 C4 C11 -130.6(2) . . . . ?
C1 N1 C4 Cr -65.85(15) . . . . ?
C2 C3 C4 N1 1.2(3) . . . . ?
C10 C3 C4 N1 178.5(2) . . . . ?
Cr C3 C4 N1 -61.01(15) . . . . ?
C2 C3 C4 C11 -161.5(2) . . . . ?
C10 C3 C4 C11 15.8(4) . . . . ?
Cr C3 C4 C11 136.4(3) . . . . ?
C2 C3 C4 Cr 62.16(15) . . . . ?
C10 C3 C4 Cr -120.5(2) . . . . ?
N2 Cr C4 N1 -54.5(6) . . . . ?
C15 Cr C4 N1 -78.05(17) . . . . ?
C18 Cr C4 N1 171.99(15) . . . . ?
C1 Cr C4 N1 39.03(13) . . . . ?
C3 Cr C4 N1 118.04(19) . . . . ?
C16 Cr C4 N1 -115.63(14) . . . . ?
C17 Cr C4 N1 -155.87(13) . . . . ?
C2 Cr C4 N1 81.25(14) . . . . ?
N2 Cr C4 C3 -172.5(5) . . . . ?
N1 Cr C4 C3 -118.04(19) . . . . ?
C15 Cr C4 C3 163.91(14) . . . . ?
C18 Cr C4 C3 53.9(2) . . . . ?
C1 Cr C4 C3 -79.01(15) . . . . ?
C16 Cr C4 C3 126.33(14) . . . . ?
C17 Cr C4 C3 86.08(16) . . . . ?
C2 Cr C4 C3 -36.79(14) . . . . ?
N2 Cr C4 C11 55.7(7) . . . . ?
N1 Cr C4 C11 110.2(3) . . . . ?
C15 Cr C4 C11 32.1(3) . . . . ?
C18 Cr C4 C11 -77.8(3) . . . . ?
C1 Cr C4 C11 149.2(3) . . . . ?
C3 Cr C4 C11 -131.8(3) . . . . ?
C16 Cr C4 C11 -5.4(3) . . . . ?
C17 Cr C4 C11 -45.7(3) . . . . ?
C2 Cr C4 C11 -168.6(3) . . . . ?
N1 C1 C5 C7 -12.9(3) . . . . ?
C2 C1 C5 C7 -178.2(2) . . . . ?
Cr C1 C5 C7 73.8(3) . . . . ?
N1 C1 C5 C8 -134.9(2) . . . . ?
C2 C1 C5 C8 59.8(3) . . . . ?
Cr C1 C5 C8 -48.2(3) . . . . ?
N1 C1 C5 C6 104.2(3) . . . . ?
C2 C1 C5 C6 -61.2(3) . . . . ?
Cr C1 C5 C6 -169.13(19) . . . . ?
N1 C4 C11 C14 23.0(3) . . . . ?
C3 C4 C11 C14 -175.7(2) . . . . ?
Cr C4 C11 C14 -65.4(3) . . . . ?
N1 C4 C11 C12 146.3(2) . . . . ?
C3 C4 C11 C12 -52.4(3) . . . . ?
Cr C4 C11 C12 57.9(3) . . . . ?
N1 C4 C11 C13 -94.9(3) . . . . ?
C3 C4 C11 C13 66.4(3) . . . . ?
Cr C4 C11 C13 176.7(2) . . . . ?
C18 N2 C15 C16 1.2(3) . . . . ?
Cr N2 C15 C16 -64.51(17) . . . . ?
C18 N2 C15 C19 -167.6(2) . . . . ?
Cr N2 C15 C19 126.8(2) . . . . ?
C18 N2 C15 Cr 65.68(15) . . . . ?
N1 Cr C15 N2 131.12(13) . . . . ?
C4 Cr C15 N2 174.14(13) . . . . ?
C18 Cr C15 N2 -39.59(13) . . . . ?
C1 Cr C15 N2 87.53(16) . . . . ?
C3 Cr C15 N2 -138.9(3) . . . . ?
C16 Cr C15 N2 -118.6(2) . . . . ?
C17 Cr C15 N2 -81.91(15) . . . . ?
C2 Cr C15 N2 46.4(3) . . . . ?
N2 Cr C15 C16 118.6(2) . . . . ?
N1 Cr C15 C16 -110.30(15) . . . . ?
C4 Cr C15 C16 -67.29(18) . . . . ?
C18 Cr C15 C16 78.98(15) . . . . ?
C1 Cr C15 C16 -153.90(14) . . . . ?
C3 Cr C15 C16 -20.4(4) . . . . ?
C17 Cr C15 C16 36.67(14) . . . . ?
C2 Cr C15 C16 165.0(2) . . . . ?
N2 Cr C15 C19 -113.4(3) . . . . ?
N1 Cr C15 C19 17.7(3) . . . . ?
C4 Cr C15 C19 60.7(3) . . . . ?
C18 Cr C15 C19 -153.0(3) . . . . ?
C1 Cr C15 C19 -25.9(3) . . . . ?
C3 Cr C15 C19 107.6(4) . . . . ?
C16 Cr C15 C19 128.0(3) . . . . ?
C17 Cr C15 C19 164.7(3) . . . . ?
C2 Cr C15 C19 -67.1(3) . . . . ?
N2 C15 C16 C17 -0.7(3) . . . . ?
C19 C15 C16 C17 167.1(2) . . . . ?
Cr C15 C16 C17 -61.11(17) . . . . ?
N2 C15 C16 C23 -175.0(2) . . . . ?
C19 C15 C16 C23 -7.2(4) . . . . ?
Cr C15 C16 C23 124.6(3) . . . . ?
N2 C15 C16 Cr 60.44(16) . . . . ?
C19 C15 C16 Cr -131.8(3) . . . . ?
N2 Cr C16 C17 80.67(16) . . . . ?
N1 Cr C16 C17 -150.25(14) . . . . ?
C4 Cr C16 C17 -108.18(16) . . . . ?
C15 Cr C16 C17 117.8(2) . . . . ?
C18 Cr C16 C17 37.37(15) . . . . ?
C1 Cr C16 C17 179.0(2) . . . . ?
C3 Cr C16 C17 -68.22(18) . . . . ?
C2 Cr C16 C17 -40.5(4) . . . . ?
N2 Cr C16 C15 -37.14(14) . . . . ?
N1 Cr C16 C15 91.94(15) . . . . ?
C4 Cr C16 C15 134.00(14) . . . . ?
C18 Cr C16 C15 -80.45(15) . . . . ?
C1 Cr C16 C15 61.2(3) . . . . ?
C3 Cr C16 C15 173.96(13) . . . . ?
C17 Cr C16 C15 -117.8(2) . . . . ?
C2 Cr C16 C15 -158.3(3) . . . . ?
N2 Cr C16 C23 -158.5(3) . . . . ?
N1 Cr C16 C23 -29.5(3) . . . . ?
C4 Cr C16 C23 12.6(3) . . . . ?
C15 Cr C16 C23 -121.4(3) . . . . ?
C18 Cr C16 C23 158.2(3) . . . . ?
C1 Cr C16 C23 -60.2(4) . . . . ?
C3 Cr C16 C23 52.6(3) . . . . ?
C17 Cr C16 C23 120.8(3) . . . . ?
C2 Cr C16 C23 80.3(4) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C23 C16 C17 C18 174.5(2) . . . . ?
Cr C16 C17 C18 -58.16(16) . . . . ?
C15 C16 C17 C24 -177.5(2) . . . . ?
C23 C16 C17 C24 -2.9(4) . . . . ?
Cr C16 C17 C24 124.5(3) . . . . ?
C15 C16 C17 Cr 58.08(16) . . . . ?
C23 C16 C17 Cr -127.4(2) . . . . ?
N2 Cr C17 C18 37.30(14) . . . . ?
N1 Cr C17 C18 176.04(16) . . . . ?
C4 Cr C17 C18 -152.62(14) . . . . ?
C15 Cr C17 C18 80.18(15) . . . . ?
C1 Cr C17 C18 -60.4(4) . . . . ?
C3 Cr C17 C18 -111.84(15) . . . . ?
C16 Cr C17 C18 117.8(2) . . . . ?
C2 Cr C17 C18 -75.81(17) . . . . ?
N2 Cr C17 C16 -80.54(16) . . . . ?
N1 Cr C17 C16 58.2(2) . . . . ?
C4 Cr C17 C16 89.54(16) . . . . ?
C15 Cr C17 C16 -37.66(15) . . . . ?
C18 Cr C17 C16 -117.8(2) . . . . ?
C1 Cr C17 C16 -178.2(4) . . . . ?
C3 Cr C17 C16 130.32(15) . . . . ?
C2 Cr C17 C16 166.35(14) . . . . ?
N2 Cr C17 C24 158.3(3) . . . . ?
N1 Cr C17 C24 -63.0(3) . . . . ?
C4 Cr C17 C24 -31.7(3) . . . . ?
C15 Cr C17 C24 -158.9(3) . . . . ?
C18 Cr C17 C24 120.9(3) . . . . ?
C1 Cr C17 C24 60.6(5) . . . . ?
C3 Cr C17 C24 9.1(3) . . . . ?
C16 Cr C17 C24 -121.2(3) . . . . ?
C2 Cr C17 C24 45.1(3) . . . . ?
C15 N2 C18 C17 -1.2(3) . . . . ?
Cr N2 C18 C17 64.56(17) . . . . ?
C15 N2 C18 C25 166.1(2) . . . . ?
Cr N2 C18 C25 -128.1(2) . . . . ?
C15 N2 C18 Cr -65.79(15) . . . . ?
C16 C17 C18 N2 0.8(3) . . . . ?
C24 C17 C18 N2 178.1(2) . . . . ?
Cr C17 C18 N2 -60.24(16) . . . . ?
C16 C17 C18 C25 -164.4(2) . . . . ?
C24 C17 C18 C25 12.9(4) . . . . ?
Cr C17 C18 C25 134.5(3) . . . . ?
C16 C17 C18 Cr 61.05(17) . . . . ?
C24 C17 C18 Cr -121.6(3) . . . . ?
N1 Cr C18 N2 -47.6(6) . . . . ?
C4 Cr C18 N2 169.39(16) . . . . ?
C15 Cr C18 N2 39.26(13) . . . . ?
C1 Cr C18 N2 -77.44(17) . . . . ?
C3 Cr C18 N2 -156.00(13) . . . . ?
C16 Cr C18 N2 82.10(15) . . . . ?
C17 Cr C18 N2 118.9(2) . . . . ?
C2 Cr C18 N2 -115.16(14) . . . . ?
N2 Cr C18 C17 -118.9(2) . . . . ?
N1 Cr C18 C17 -166.5(5) . . . . ?
C4 Cr C18 C17 50.5(2) . . . . ?
C15 Cr C18 C17 -79.63(15) . . . . ?
C1 Cr C18 C17 163.67(14) . . . . ?
C3 Cr C18 C17 85.12(16) . . . . ?
C16 Cr C18 C17 -36.78(14) . . . . ?
C2 Cr C18 C17 125.95(15) . . . . ?
N2 Cr C18 C25 109.0(3) . . . . ?
N1 Cr C18 C25 61.4(7) . . . . ?
C4 Cr C18 C25 -81.7(3) . . . . ?
C15 Cr C18 C25 148.2(3) . . . . ?
C1 Cr C18 C25 31.5(3) . . . . ?
C3 Cr C18 C25 -47.0(3) . . . . ?
C16 Cr C18 C25 -168.9(3) . . . . ?
C17 Cr C18 C25 -132.2(3) . . . . ?
C2 Cr C18 C25 -6.2(3) . . . . ?
N2 C15 C19 C21 -134.5(3) . . . . ?
C16 C15 C19 C21 59.0(4) . . . . ?
Cr C15 C19 C21 -46.1(4) . . . . ?
N2 C15 C19 C22 102.0(3) . . . . ?
C16 C15 C19 C22 -64.6(3) . . . . ?
Cr C15 C19 C22 -169.7(2) . . . . ?
N2 C15 C19 C20 -14.1(3) . . . . ?
C16 C15 C19 C20 179.3(2) . . . . ?
Cr C15 C19 C20 74.2(3) . . . . ?
N2 C18 C25 C26 -92.7(3) . . . . ?
C17 C18 C25 C26 71.6(4) . . . . ?
Cr C18 C25 C26 -178.6(2) . . . . ?
N2 C18 C25 C27 25.1(3) . . . . ?
C17 C18 C25 C27 -170.6(3) . . . . ?
Cr C18 C25 C27 -60.8(3) . . . . ?
N2 C18 C25 C28 148.5(3) . . . . ?
C17 C18 C25 C28 -47.2(4) . . . . ?
Cr C18 C25 C28 62.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_iucr_refine_instruction_details 
;
TITL MK61 in P2(1)/c
CELL 1.54184   9.026654  32.092937  10.461452  90.0000 114.9623  90.0000
ZERR    4.00   0.000500   0.001600   0.000600   0.0000   0.0070   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N Cr
UNIT 112.00 192.00 8.00 4.00
TEMP -143
SIZE 0.2 0.03 0.02
ACTA 150
CONF
FMAP   2
PLAN   10
L.S.   4
 
WGHT    0.078700    2.922500
FVAR       3.25774
CR    4    0.699683    0.369869    0.808938    11.00000    0.01331    0.02863 =
         0.01718   -0.00045    0.00606    0.00121
N1    3    0.444730    0.373982    0.703794    11.00000    0.01541    0.02464 =
         0.01996    0.00037    0.00556    0.00188
N2    3    0.897332    0.398316    0.788971    11.00000    0.02029    0.03252 =
         0.02552   -0.00136    0.01045   -0.00258
C1    1    0.496490    0.409454    0.788174    11.00000    0.01526    0.02547 =
         0.02328   -0.00206    0.00837    0.00215
C2    1    0.570502    0.397696    0.932629    11.00000    0.01607    0.03108 =
         0.02129   -0.00274    0.00921    0.00066
C3    1    0.562693    0.353484    0.936522    11.00000    0.01693    0.03136 =
         0.01913    0.00089    0.00940    0.00090
C4    1    0.482724    0.339600    0.794002    11.00000    0.01429    0.02610 =
         0.02382   -0.00030    0.00821    0.00173
C5    1    0.439775    0.452243    0.722509    11.00000    0.02617    0.02316 =
         0.02842   -0.00041    0.00916    0.00030
C6    1    0.306517    0.467073    0.767628    11.00000    0.03581    0.02853 =
         0.04770    0.00278    0.02034    0.00995
AFIX 137
H6A   2    0.218605    0.446368    0.739049    11.00000   -1.50000
H6B   2    0.262236    0.493794    0.722246    11.00000   -1.50000
H6C   2    0.353978    0.470487    0.870277    11.00000   -1.50000
AFIX   0
C7    1    0.362097    0.449232    0.561257    11.00000    0.03384    0.03260 =
         0.02798    0.00585    0.00641    0.00796
AFIX 137
H7A   2    0.442684    0.438465    0.529688    11.00000   -1.50000
H7B   2    0.325906    0.476939    0.520710    11.00000   -1.50000
H7C   2    0.268024    0.430366    0.530250    11.00000   -1.50000
AFIX   0
C8    1    0.579189    0.484104    0.768973    11.00000    0.03905    0.02956 =
         0.04373    0.00141    0.01471   -0.00719
AFIX 137
H8A   2    0.621042    0.488697    0.870845    11.00000   -1.50000
H8B   2    0.538389    0.510469    0.719257    11.00000   -1.50000
H8C   2    0.667275    0.473518    0.746525    11.00000   -1.50000
AFIX   0
C9    1    0.632875    0.425803    1.059751    11.00000    0.02307    0.04049 =
         0.02492   -0.00817    0.01048   -0.00142
AFIX 137
H9A   2    0.693719    0.449008    1.043923    11.00000   -1.50000
H9B   2    0.705111    0.409966    1.142819    11.00000   -1.50000
H9C   2    0.540390    0.436729    1.075248    11.00000   -1.50000
AFIX   0
C10   1    0.621858    0.327670    1.068365    11.00000    0.02761    0.03974 =
         0.02417    0.00561    0.01223    0.00179
AFIX 137
H10A  2    0.692239    0.344679    1.148965    11.00000   -1.50000
H10B  2    0.683995    0.303794    1.058620    11.00000   -1.50000
H10C  2    0.527974    0.317681    1.083604    11.00000   -1.50000
AFIX   0
C11   1    0.400320    0.298031    0.735025    11.00000    0.02437    0.02510 =
         0.02972   -0.00231    0.01041   -0.00151
C12   1    0.508973    0.260161    0.801669    11.00000    0.03615    0.02667 =
         0.05270    0.00046    0.01408    0.00168
AFIX 137
H12A  2    0.451017    0.234657    0.756098    11.00000   -1.50000
H12B  2    0.535200    0.259162    0.902570    11.00000   -1.50000
H12C  2    0.610194    0.262445    0.788960    11.00000   -1.50000
AFIX   0
C13   1    0.249877    0.295205    0.767895    11.00000    0.03139    0.03717 =
         0.04400   -0.00156    0.01810   -0.00915
AFIX 137
H13A  2    0.178282    0.319152    0.726264    11.00000   -1.50000
H13B  2    0.285218    0.295276    0.870270    11.00000   -1.50000
H13C  2    0.190256    0.269387    0.728100    11.00000   -1.50000
AFIX   0
C14   1    0.343640    0.296968    0.575778    11.00000    0.03620    0.03130 =
         0.03256   -0.01028    0.01419   -0.01023
AFIX 137
H14A  2    0.438434    0.299540    0.553599    11.00000   -1.50000
H14B  2    0.268284    0.320149    0.532728    11.00000   -1.50000
H14C  2    0.287726    0.270532    0.538524    11.00000   -1.50000
AFIX   0
C15   1    0.831433    0.370029    0.679292    11.00000    0.01552    0.03167 =
         0.01797   -0.00037    0.00730    0.00102
C16   1    0.850102    0.328595    0.734439    11.00000    0.01993    0.03115 =
         0.03100   -0.00125    0.01394    0.00282
C17   1    0.932686    0.332242    0.883997    11.00000    0.01854    0.03356 =
         0.02968    0.00542    0.01166    0.00594
C18   1    0.961088    0.375315    0.913930    11.00000    0.01162    0.03104 =
         0.01897    0.00128    0.00570    0.00037
C19   1    0.781925    0.383243    0.527185    11.00000    0.02698    0.05203 =
         0.01782    0.00350    0.00949    0.00194
C20   1    0.776462    0.431393    0.519051    11.00000    0.04502    0.05061 =
         0.03369    0.01421    0.01873    0.00490
AFIX 137
H20A  2    0.694324    0.441795    0.549380    11.00000   -1.50000
H20B  2    0.747728    0.440195    0.421749    11.00000   -1.50000
H20C  2    0.883873    0.442685    0.580873    11.00000   -1.50000
AFIX   0
C21   1    0.615038    0.366682    0.426580    11.00000    0.02683    0.06497 =
         0.01838   -0.00170    0.00286    0.00312
AFIX 137
H21A  2    0.620852    0.336374    0.418208    11.00000   -1.50000
H21B  2    0.582563    0.379516    0.333636    11.00000   -1.50000
H21C  2    0.534355    0.373505    0.463184    11.00000   -1.50000
AFIX   0
C22   1    0.914806    0.369026    0.481743    11.00000    0.02978    0.06386 =
         0.02717    0.00592    0.01622    0.00771
AFIX 137
H22A  2    1.021302    0.379399    0.549212    11.00000   -1.50000
H22B  2    0.890903    0.380085    0.387746    11.00000   -1.50000
H22C  2    0.917087    0.338515    0.479247    11.00000   -1.50000
AFIX   0
C23   1    0.808392    0.288149    0.654474    11.00000    0.02973    0.03508 =
         0.04838   -0.01015    0.01954   -0.00234
AFIX 137
H23A  2    0.880275    0.284114    0.606755    11.00000   -1.50000
H23B  2    0.694407    0.288875    0.584329    11.00000   -1.50000
H23C  2    0.823308    0.265095    0.720216    11.00000   -1.50000
AFIX   0
C24   1    0.984758    0.296567    0.986458    11.00000    0.03434    0.03849 =
         0.04858    0.01694    0.02108    0.01121
AFIX 137
H24A  2    1.104349    0.295350    1.033163    11.00000   -1.50000
H24B  2    0.942212    0.270428    0.935786    11.00000   -1.50000
H24C  2    0.941692    0.300644    1.057287    11.00000   -1.50000
AFIX   0
C25   1    1.075411    0.397392    1.048574    11.00000    0.02036    0.05106 =
         0.02599   -0.00489    0.00698   -0.00518
C26   1    1.249308    0.389876    1.062156    11.00000    0.01899    0.08666 =
         0.03745   -0.00832    0.00495   -0.00505
AFIX 137
H26A  2    1.274210    0.360031    1.074867    11.00000   -1.50000
H26B  2    1.327405    0.405217    1.143777    11.00000   -1.50000
H26C  2    1.257381    0.399579    0.976498    11.00000   -1.50000
AFIX   0
C27   1    1.040377    0.444554    1.035295    11.00000    0.03650    0.04895 =
         0.05088   -0.02604    0.01483   -0.01864
AFIX 137
H27A  2    1.052477    0.455396    0.952641    11.00000   -1.50000
H27B  2    1.117753    0.458718    1.120250    11.00000   -1.50000
H27C  2    0.928612    0.449551    1.024546    11.00000   -1.50000
AFIX   0
C28   1    1.063174    0.379972    1.181383    11.00000    0.03656    0.07858 =
         0.02095   -0.00638    0.00904   -0.00998
AFIX 137
H28A  2    0.948695    0.380104    1.167189    11.00000   -1.50000
H28B  2    1.127969    0.397383    1.262886    11.00000   -1.50000
H28C  2    1.105093    0.351373    1.198356    11.00000   -1.50000
HKLF 4
;
_database_code_depnum_ccdc_archive 'CCDC 987422'
#######################################################################
#
#                 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_mwal24

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 Cl2 Cr2 N2 O2'
_chemical_formula_weight         675.69

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'
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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   8.0202(2)
_cell_length_b                   15.7066(4)
_cell_length_c                   14.2953(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.847(4)
_cell_angle_gamma                90.00
_cell_volume                     1748.45(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22205
_cell_measurement_theta_min      2.5883
_cell_measurement_theta_max      29.2420

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68193
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.88
_reflns_number_total             4169
_reflns_number_gt                3699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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 > 2sigma(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)+(0.0235P)²+1.1005P] 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         4169
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
Cr Cr 0.66730(3) 0.515859(13) 0.601955(15) 0.01223(6) Uani 1 1 d . . .
Cl Cl 0.40498(4) 0.58581(2) 0.52635(3) 0.02006(9) Uani 1 1 d . . .
O O 0.87432(12) 0.43968(6) 0.66597(7) 0.0164(2) Uani 1 1 d . . .
N N 0.74375(15) 0.60963(7) 0.69923(8) 0.0128(2) Uani 1 1 d . . .
C1 C 0.86979(17) 0.66775(8) 0.69017(10) 0.0142(3) Uani 1 1 d . . .
C2 C 0.95295(19) 0.69666(9) 0.78057(11) 0.0200(3) Uani 1 1 d . . .
H2 H 1.0450 0.7363 0.7949 0.024 Uiso 1 1 calc R . .
C3 C 0.8757(2) 0.65631(10) 0.84773(11) 0.0211(3) Uani 1 1 d . . .
H3 H 0.9059 0.6640 0.9156 0.025 Uiso 1 1 calc R . .
C4 C 0.74821(18) 0.60364(9) 0.79656(10) 0.0158(3) Uani 1 1 d . . .
C5 C 0.89516(19) 0.69723(9) 0.59328(10) 0.0177(3) Uani 1 1 d . . .
C6 C 0.8933(2) 0.62381(10) 0.52195(11) 0.0269(4) Uani 1 1 d . . .
H6A H 0.9709 0.5786 0.5535 0.040 Uiso 1 1 calc R . .
H6B H 0.9313 0.6449 0.4659 0.040 Uiso 1 1 calc R . .
H6C H 0.7765 0.6011 0.5009 0.040 Uiso 1 1 calc R . .
C7 C 0.7524(2) 0.76056(11) 0.54801(12) 0.0272(4) Uani 1 1 d . . .
H7A H 0.6403 0.7329 0.5396 0.041 Uiso 1 1 calc R . .
H7B H 0.7680 0.7791 0.4852 0.041 Uiso 1 1 calc R . .
H7C H 0.7581 0.8101 0.5904 0.041 Uiso 1 1 calc R . .
C8 C 1.0694(2) 0.74222(10) 0.60770(12) 0.0247(3) Uani 1 1 d . . .
H8A H 1.0739 0.7903 0.6519 0.037 Uiso 1 1 calc R . .
H8B H 1.0838 0.7631 0.5455 0.037 Uiso 1 1 calc R . .
H8C H 1.1617 0.7020 0.6348 0.037 Uiso 1 1 calc R . .
C9 C 0.61865(19) 0.55308(9) 0.83625(10) 0.0189(3) Uani 1 1 d . . .
C10 C 0.5588(2) 0.47120(10) 0.78023(13) 0.0284(4) Uani 1 1 d . . .
H10A H 0.4969 0.4855 0.7143 0.043 Uiso 1 1 calc R . .
H10B H 0.4824 0.4397 0.8121 0.043 Uiso 1 1 calc R . .
H10C H 0.6587 0.4359 0.7784 0.043 Uiso 1 1 calc R . .
C11 C 0.4579(2) 0.60768(10) 0.83269(13) 0.0269(3) Uani 1 1 d . . .
H11A H 0.4909 0.6598 0.8702 0.040 Uiso 1 1 calc R . .
H11B H 0.3762 0.5754 0.8599 0.040 Uiso 1 1 calc R . .
H11C H 0.4043 0.6226 0.7657 0.040 Uiso 1 1 calc R . .
C12 C 0.6994(2) 0.52862(13) 0.94095(12) 0.0357(4) Uani 1 1 d . . .
H12A H 0.8048 0.4961 0.9440 0.054 Uiso 1 1 calc R . .
H12B H 0.6183 0.4938 0.9659 0.054 Uiso 1 1 calc R . .
H12C H 0.7266 0.5803 0.9800 0.054 Uiso 1 1 calc R . .
C13 C 0.85716(19) 0.34653(9) 0.67387(11) 0.0186(3) Uani 1 1 d . . .
H13A H 0.8567 0.3185 0.6118 0.022 Uiso 1 1 calc R . .
H13B H 0.7493 0.3320 0.6924 0.022 Uiso 1 1 calc R . .
C14 C 1.0122(2) 0.31841(10) 0.75146(12) 0.0258(3) Uani 1 1 d . . .
H14A H 1.1053 0.2976 0.7227 0.031 Uiso 1 1 calc R . .
H14B H 0.9809 0.2729 0.7920 0.031 Uiso 1 1 calc R . .
C15 C 1.0660(2) 0.39907(10) 0.80973(11) 0.0251(3) Uani 1 1 d . . .
H15A H 0.9960 0.4081 0.8573 0.030 Uiso 1 1 calc R . .
H15B H 1.1889 0.3971 0.8438 0.030 Uiso 1 1 calc R . .
C16 C 1.03241(18) 0.46767(9) 0.73325(11) 0.0201(3) Uani 1 1 d . . .
H16A H 1.0164 0.5238 0.7614 0.024 Uiso 1 1 calc R . .
H16B H 1.1283 0.4716 0.7008 0.024 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
Cr N 2.0176(11) . ?
Cr O 2.0733(10) . ?
Cr Cl 2.3902(4) . ?
Cr Cl 2.3961(4) 3_666 ?
Cl Cr 2.3961(4) 3_666 ?
O C16 1.4636(17) . ?
O C13 1.4764(16) . ?
N C4 1.3864(17) . ?
N C1 1.3909(17) . ?
C1 C2 1.3815(19) . ?
C1 C5 1.520(2) . ?
C2 C3 1.411(2) . ?
C3 C4 1.381(2) . ?
C4 C9 1.521(2) . ?
C5 C8 1.535(2) . ?
C5 C6 1.537(2) . ?
C5 C7 1.538(2) . ?
C9 C10 1.530(2) . ?
C9 C12 1.531(2) . ?
C9 C11 1.539(2) . ?
C13 C14 1.520(2) . ?
C14 C15 1.521(2) . ?
C15 C16 1.513(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
N Cr O 92.17(4) . . ?
N Cr Cl 93.76(3) . . ?
O Cr Cl 171.93(3) . . ?
N Cr Cl 172.76(4) . 3_666 ?
O Cr Cl 88.55(3) . 3_666 ?
Cl Cr Cl 86.257(14) . 3_666 ?
Cr Cl Cr 93.743(14) . 3_666 ?
C16 O C13 109.22(10) . . ?
C16 O Cr 126.37(8) . . ?
C13 O Cr 121.75(8) . . ?
C4 N C1 107.05(11) . . ?
C4 N Cr 124.94(9) . . ?
C1 N Cr 121.51(9) . . ?
C2 C1 N 109.12(12) . . ?
C2 C1 C5 127.77(13) . . ?
N C1 C5 122.93(12) . . ?
C1 C2 C3 107.25(13) . . ?
C4 C3 C2 107.37(13) . . ?
C3 C4 N 109.21(13) . . ?
C3 C4 C9 126.90(13) . . ?
N C4 C9 123.63(12) . . ?
C1 C5 C8 109.52(12) . . ?
C1 C5 C6 113.20(12) . . ?
C8 C5 C6 107.37(12) . . ?
C1 C5 C7 109.41(12) . . ?
C8 C5 C7 108.70(12) . . ?
C6 C5 C7 108.54(13) . . ?
C4 C9 C10 113.59(12) . . ?
C4 C9 C12 109.21(13) . . ?
C10 C9 C12 107.89(14) . . ?
C4 C9 C11 109.76(12) . . ?
C10 C9 C11 107.20(13) . . ?
C12 C9 C11 109.09(13) . . ?
O C13 C14 105.59(11) . . ?
C13 C14 C15 103.47(12) . . ?
C16 C15 C14 102.68(12) . . ?
O C16 C15 103.73(12) . . ?

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
N Cr Cl Cr 172.74(4) . . . 3_666 ?
O Cr Cl Cr -50.0(2) . . . 3_666 ?
Cl Cr Cl Cr 0.0 3_666 . . 3_666 ?
N Cr O C16 -17.54(11) . . . . ?
Cl Cr O C16 -154.83(18) . . . . ?
Cl Cr O C16 155.26(11) 3_666 . . . ?
N Cr O C13 141.96(10) . . . . ?
Cl Cr O C13 4.7(3) . . . . ?
Cl Cr O C13 -45.25(10) 3_666 . . . ?
O Cr N C4 -66.29(11) . . . . ?
Cl Cr N C4 108.24(11) . . . . ?
Cl Cr N C4 -161.9(2) 3_666 . . . ?
O Cr N C1 81.69(10) . . . . ?
Cl Cr N C1 -103.78(10) . . . . ?
Cl Cr N C1 -13.9(3) 3_666 . . . ?
C4 N C1 C2 0.76(15) . . . . ?
Cr N C1 C2 -152.20(10) . . . . ?
C4 N C1 C5 -174.78(12) . . . . ?
Cr N C1 C5 32.26(17) . . . . ?
N C1 C2 C3 -0.64(16) . . . . ?
C5 C1 C2 C3 174.62(14) . . . . ?
C1 C2 C3 C4 0.27(17) . . . . ?
C2 C3 C4 N 0.20(17) . . . . ?
C2 C3 C4 C9 -173.99(14) . . . . ?
C1 N C4 C3 -0.59(15) . . . . ?
Cr N C4 C3 151.20(10) . . . . ?
C1 N C4 C9 173.83(13) . . . . ?
Cr N C4 C9 -34.39(18) . . . . ?
C2 C1 C5 C8 19.7(2) . . . . ?
N C1 C5 C8 -165.68(13) . . . . ?
C2 C1 C5 C6 139.42(15) . . . . ?
N C1 C5 C6 -45.91(19) . . . . ?
C2 C1 C5 C7 -99.39(17) . . . . ?
N C1 C5 C7 75.27(16) . . . . ?
C3 C4 C9 C10 -150.87(15) . . . . ?
N C4 C9 C10 35.73(19) . . . . ?
C3 C4 C9 C12 -30.4(2) . . . . ?
N C4 C9 C12 156.20(14) . . . . ?
C3 C4 C9 C11 89.15(18) . . . . ?
N C4 C9 C11 -84.25(17) . . . . ?
C16 O C13 C14 1.07(16) . . . . ?
Cr O C13 C14 -161.55(9) . . . . ?
O C13 C14 C15 22.47(16) . . . . ?
C13 C14 C15 C16 -36.93(16) . . . . ?
C13 O C16 C15 -24.34(15) . . . . ?
Cr O C16 C15 137.27(10) . . . . ?
C14 C15 C16 O 37.71(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.052
_iucr_refine_instruction_details 
;
TITL mwal24 in P2(1)/n
CELL  0.71073   8.0202  15.7066  14.2953   90.000  103.847   90.000
ZERR     2.00   0.0002   0.0004   0.0004    0.000    0.004    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    CL   CR   O    N
UNIT  64   112  4    4    4    4
SIZE  0.24 0.10 0.05
TEMP  -173
SHEL  999 0.76
ACTA
CONF
 
FMAP   2
PLAN   10
L.S.   8
 
OMIT    -4   3   1
OMIT    -1   0   7
OMIT     0   2   6
OMIT     0   4   0
OMIT    -1   4   5
OMIT     1   0   7
 
WGHT    0.023500    1.100500
FVAR       3.25832
CR    4    0.667298    0.515859    0.601955    11.00000    0.01176    0.01071 =
         0.01265   -0.00224   -0.00016   -0.00029
CL    3    0.404981    0.585814    0.526346    11.00000    0.01722    0.01718 =
         0.02121   -0.00845   -0.00443    0.00452
O     5    0.874318    0.439682    0.665965    11.00000    0.01536    0.01118 =
         0.01974   -0.00047   -0.00157    0.00021
N     6    0.743745    0.609630    0.699230    11.00000    0.01416    0.01133 =
         0.01246   -0.00125    0.00236    0.00001
C1    1    0.869788    0.667749    0.690172    11.00000    0.01368    0.01053 =
         0.01766   -0.00137    0.00205    0.00013
C2    1    0.952946    0.696663    0.780574    11.00000    0.02014    0.01725 =
         0.02034   -0.00590    0.00062   -0.00407
AFIX  43
H2    2    1.044987    0.736322    0.794871    11.00000   -1.20000
AFIX   0
C3    1    0.875702    0.656311    0.847731    11.00000    0.02410    0.02308 =
         0.01423   -0.00441    0.00087   -0.00064
AFIX  43
H3    2    0.905855    0.663970    0.915621    11.00000   -1.20000
AFIX   0
C4    1    0.748207    0.603643    0.796559    11.00000    0.01805    0.01579 =
         0.01330   -0.00004    0.00333    0.00297
C5    1    0.895160    0.697227    0.593284    11.00000    0.01879    0.01510 =
         0.01956   -0.00047    0.00539   -0.00396
C6    1    0.893287    0.623809    0.521952    11.00000    0.03829    0.02582 =
         0.02079   -0.00512    0.01557   -0.01140
AFIX 137
H6A   2    0.970919    0.578633    0.553532    11.00000   -1.50000
H6B   2    0.931276    0.644869    0.465930    11.00000   -1.50000
H6C   2    0.776471    0.601114    0.500912    11.00000   -1.50000
AFIX   0
C7    1    0.752448    0.760564    0.548005    11.00000    0.02525    0.02705 =
         0.02802    0.01022    0.00408   -0.00122
AFIX 137
H7A   2    0.640329    0.732872    0.539569    11.00000   -1.50000
H7B   2    0.767965    0.779134    0.485189    11.00000   -1.50000
H7C   2    0.758090    0.810054    0.590397    11.00000   -1.50000
AFIX   0
C8    1    1.069376    0.742221    0.607698    11.00000    0.02186    0.02118 =
         0.03227   -0.00063    0.00865   -0.00698
AFIX 137
H8A   2    1.073912    0.790293    0.651941    11.00000   -1.50000
H8B   2    1.083761    0.763106    0.545507    11.00000   -1.50000
H8C   2    1.161677    0.701990    0.634848    11.00000   -1.50000
AFIX   0
C9    1    0.618654    0.553076    0.836252    11.00000    0.02139    0.02018 =
         0.01637    0.00241    0.00723    0.00284
C10   1    0.558802    0.471204    0.780228    11.00000    0.03673    0.01934 =
         0.03624   -0.00040    0.02288   -0.00551
AFIX 137
H10A  2    0.496901    0.485533    0.714342    11.00000   -1.50000
H10B  2    0.482443    0.439729    0.812089    11.00000   -1.50000
H10C  2    0.658729    0.435915    0.778373    11.00000   -1.50000
AFIX   0
C11   1    0.457939    0.607682    0.832694    11.00000    0.02534    0.02265 =
         0.03641    0.00325    0.01447    0.00403
AFIX 137
H11A  2    0.490933    0.659824    0.870208    11.00000   -1.50000
H11B  2    0.376202    0.575420    0.859938    11.00000   -1.50000
H11C  2    0.404336    0.622577    0.765670    11.00000   -1.50000
AFIX   0
C12   1    0.699355    0.528621    0.940949    11.00000    0.03304    0.05375 =
         0.02153    0.01396    0.00884    0.00432
AFIX 137
H12A  2    0.804833    0.496112    0.944044    11.00000   -1.50000
H12B  2    0.618256    0.493765    0.965855    11.00000   -1.50000
H12C  2    0.726647    0.580329    0.979982    11.00000   -1.50000
AFIX   0
C13   1    0.857163    0.346530    0.673869    11.00000    0.02120    0.01068 =
         0.02332   -0.00086    0.00421    0.00058
AFIX  23
H13A  2    0.856680    0.318520    0.611765    11.00000   -1.20000
H13B  2    0.749314    0.332008    0.692403    11.00000   -1.20000
AFIX   0
C14   1    1.012188    0.318410    0.751460    11.00000    0.02967    0.01965 =
         0.02576    0.00366    0.00230    0.00536
AFIX  23
H14A  2    1.105269    0.297575    0.722714    11.00000   -1.20000
H14B  2    0.980905    0.272877    0.792012    11.00000   -1.20000
AFIX   0
C15   1    1.065976    0.399068    0.809728    11.00000    0.02499    0.02692 =
         0.02012   -0.00088   -0.00074    0.00709
AFIX  23
H15A  2    0.995954    0.408093    0.857272    11.00000   -1.20000
H15B  2    1.188873    0.397100    0.843825    11.00000   -1.20000
AFIX   0
C16   1    1.032406    0.467667    0.733250    11.00000    0.01434    0.01869 =
         0.02330   -0.00355   -0.00334   -0.00015
AFIX  23
H16A  2    1.016444    0.523795    0.761394    11.00000   -1.20000
H16B  2    1.128264    0.471564    0.700832    11.00000   -1.20000
HKLF    4
;
_database_code_depnum_ccdc_archive 'CCDC 987423'
#######################################################################
#
#                 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_mk65

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H40 Cl Cr N3'
_chemical_formula_weight         410.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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'

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                   9.6784(4)
_cell_length_b                   17.7933(7)
_cell_length_c                   12.8412(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.221(4)
_cell_angle_gamma                90.00
_cell_volume                     2207.91(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18749
_cell_measurement_theta_min      3.4444
_cell_measurement_theta_max      75.7906

_exptl_crystal_description       tablet
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.15889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46931
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         75.98
_reflns_number_total             4578
_reflns_number_gt                4142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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 > 2sigma(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)+(0.0394P)²+0.7604P] 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         4578
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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
Cr Cr 0.49049(2) 0.220461(13) 0.095433(19) 0.01472(8) Uani 1 1 d . . .
Cl Cl 0.55969(4) 0.30930(2) 0.22502(3) 0.02232(10) Uani 1 1 d . . .
N1 N 0.60698(13) 0.13576(7) 0.16495(10) 0.0153(2) Uani 1 1 d . . .
N2 N 0.40509(13) 0.15198(8) -0.03702(10) 0.0194(3) Uani 1 1 d . . .
N3 N 0.37728(14) 0.30880(8) 0.00805(11) 0.0223(3) Uani 1 1 d . . .
C1 C 0.56779(15) 0.08635(8) 0.24156(11) 0.0154(3) Uani 1 1 d . . .
C2 C 0.67738(15) 0.03805(8) 0.26893(12) 0.0167(3) Uani 1 1 d . . .
C3 C 0.78909(15) 0.05897(9) 0.20769(12) 0.0172(3) Uani 1 1 d . . .
C4 C 0.74346(15) 0.11884(8) 0.14513(12) 0.0162(3) Uani 1 1 d . . .
C5 C 0.42775(15) 0.08852(9) 0.29200(12) 0.0173(3) Uani 1 1 d . . .
C6 C 0.34482(17) 0.01580(9) 0.27046(14) 0.0237(3) Uani 1 1 d . . .
H6A H 0.2592 0.0175 0.3077 0.036 Uiso 1 1 calc R . .
H6B H 0.4004 -0.0275 0.2946 0.036 Uiso 1 1 calc R . .
H6C H 0.3221 0.0112 0.1954 0.036 Uiso 1 1 calc R . .
C7 C 0.45130(17) 0.09855(9) 0.41079(12) 0.0226(3) Uani 1 1 d . . .
H7A H 0.4998 0.1460 0.4255 0.034 Uiso 1 1 calc R . .
H7B H 0.5072 0.0567 0.4396 0.034 Uiso 1 1 calc R . .
H7C H 0.3618 0.0992 0.4429 0.034 Uiso 1 1 calc R . .
C8 C 0.33453(16) 0.15421(9) 0.25579(12) 0.0198(3) Uani 1 1 d . . .
H8A H 0.3811 0.2018 0.2734 0.030 Uiso 1 1 calc R . .
H8B H 0.2472 0.1516 0.2907 0.030 Uiso 1 1 calc R . .
H8C H 0.3157 0.1513 0.1801 0.030 Uiso 1 1 calc R . .
C9 C 0.68674(17) -0.02557(9) 0.34654(13) 0.0217(3) Uani 1 1 d . . .
H9A H 0.7326 -0.0079 0.4120 0.033 Uiso 1 1 calc R . .
H9B H 0.7403 -0.0669 0.3184 0.033 Uiso 1 1 calc R . .
H9C H 0.5934 -0.0433 0.3596 0.033 Uiso 1 1 calc R . .
C10 C 0.92870(16) 0.02065(9) 0.21646(13) 0.0214(3) Uani 1 1 d . . .
H10A H 0.9812 0.0339 0.1560 0.032 Uiso 1 1 calc R . .
H10B H 0.9157 -0.0339 0.2185 0.032 Uiso 1 1 calc R . .
H10C H 0.9797 0.0371 0.2805 0.032 Uiso 1 1 calc R . .
C11 C 0.83022(15) 0.16200(9) 0.06868(12) 0.0183(3) Uani 1 1 d . . .
C12 C 0.88194(17) 0.10923(10) -0.01641(13) 0.0240(3) Uani 1 1 d . . .
H12A H 0.9419 0.0704 0.0162 0.036 Uiso 1 1 calc R . .
H12B H 0.9343 0.1384 -0.0656 0.036 Uiso 1 1 calc R . .
H12C H 0.8025 0.0854 -0.0538 0.036 Uiso 1 1 calc R . .
C13 C 0.95626(17) 0.19818(10) 0.12812(14) 0.0249(3) Uani 1 1 d . . .
H13A H 0.9243 0.2344 0.1789 0.037 Uiso 1 1 calc R . .
H13B H 1.0133 0.2241 0.0786 0.037 Uiso 1 1 calc R . .
H13C H 1.0113 0.1590 0.1646 0.037 Uiso 1 1 calc R . .
C14 C 0.75366(17) 0.22722(9) 0.01346(13) 0.0224(3) Uani 1 1 d . . .
H14A H 0.6709 0.2081 -0.0253 0.034 Uiso 1 1 calc R . .
H14B H 0.8146 0.2513 -0.0350 0.034 Uiso 1 1 calc R . .
H14C H 0.7265 0.2640 0.0653 0.034 Uiso 1 1 calc R . .
C15 C 0.29805(18) 0.27431(10) -0.08325(14) 0.0263(4) Uani 1 1 d . . .
H15A H 0.2843 0.3120 -0.1396 0.032 Uiso 1 1 calc R . .
H15B H 0.2059 0.2579 -0.0623 0.032 Uiso 1 1 calc R . .
C16 C 0.37705(18) 0.20758(10) -0.12239(13) 0.0247(3) Uani 1 1 d . . .
H16A H 0.3225 0.1834 -0.1807 0.030 Uiso 1 1 calc R . .
H16B H 0.4657 0.2249 -0.1490 0.030 Uiso 1 1 calc R . .
C17 C 0.49895(18) 0.09302(10) -0.07507(14) 0.0270(4) Uani 1 1 d . . .
H17A H 0.4467 0.0596 -0.1235 0.041 Uiso 1 1 calc R . .
H17B H 0.5378 0.0638 -0.0157 0.041 Uiso 1 1 calc R . .
H17C H 0.5741 0.1168 -0.1111 0.041 Uiso 1 1 calc R . .
C18 C 0.27435(18) 0.11285(10) -0.01482(14) 0.0274(4) Uani 1 1 d . . .
H18A H 0.2102 0.1487 0.0146 0.041 Uiso 1 1 calc R . .
H18B H 0.2943 0.0722 0.0353 0.041 Uiso 1 1 calc R . .
H18C H 0.2323 0.0919 -0.0797 0.041 Uiso 1 1 calc R . .
C19 C 0.4786(2) 0.36347(10) -0.03021(16) 0.0324(4) Uani 1 1 d . . .
H19A H 0.4292 0.4035 -0.0693 0.049 Uiso 1 1 calc R . .
H19B H 0.5412 0.3377 -0.0758 0.049 Uiso 1 1 calc R . .
H19C H 0.5323 0.3853 0.0293 0.049 Uiso 1 1 calc R . .
C20 C 0.28042(18) 0.35083(10) 0.07199(15) 0.0288(4) Uani 1 1 d . . .
H20A H 0.3325 0.3758 0.1298 0.043 Uiso 1 1 calc R . .
H20B H 0.2135 0.3159 0.0999 0.043 Uiso 1 1 calc R . .
H20C H 0.2312 0.3886 0.0286 0.043 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
Cr N1 2.0557(13) . ?
Cr N3 2.1892(13) . ?
Cr N2 2.2142(13) . ?
Cr Cl 2.3646(4) . ?
N1 C1 1.3880(19) . ?
N1 C4 1.3921(19) . ?
N2 C18 1.486(2) . ?
N2 C17 1.488(2) . ?
N2 C16 1.490(2) . ?
N3 C20 1.483(2) . ?
N3 C19 1.484(2) . ?
N3 C15 1.496(2) . ?
C1 C2 1.395(2) . ?
C1 C5 1.535(2) . ?
C2 C3 1.422(2) . ?
C2 C9 1.508(2) . ?
C3 C4 1.391(2) . ?
C3 C10 1.512(2) . ?
C4 C11 1.533(2) . ?
C5 C8 1.533(2) . ?
C5 C6 1.540(2) . ?
C5 C7 1.540(2) . ?
C11 C14 1.530(2) . ?
C11 C13 1.543(2) . ?
C11 C12 1.545(2) . ?
C15 C16 1.513(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
N1 Cr N3 174.54(5) . . ?
N1 Cr N2 95.86(5) . . ?
N3 Cr N2 81.20(5) . . ?
N1 Cr Cl 93.31(4) . . ?
N3 Cr Cl 89.68(4) . . ?
N2 Cr Cl 170.83(4) . . ?
C1 N1 C4 107.00(12) . . ?
C1 N1 Cr 127.38(10) . . ?
C4 N1 Cr 125.60(10) . . ?
C18 N2 C17 105.95(13) . . ?
C18 N2 C16 109.29(13) . . ?
C17 N2 C16 108.41(13) . . ?
C18 N2 Cr 113.31(10) . . ?
C17 N2 Cr 115.58(10) . . ?
C16 N2 Cr 104.15(10) . . ?
C20 N3 C19 107.63(14) . . ?
C20 N3 C15 109.19(13) . . ?
C19 N3 C15 109.18(14) . . ?
C20 N3 Cr 113.09(11) . . ?
C19 N3 Cr 108.61(10) . . ?
C15 N3 Cr 109.07(10) . . ?
N1 C1 C2 109.55(13) . . ?
N1 C1 C5 124.48(13) . . ?
C2 C1 C5 125.88(13) . . ?
C1 C2 C3 106.89(13) . . ?
C1 C2 C9 130.23(14) . . ?
C3 C2 C9 122.88(14) . . ?
C4 C3 C2 107.05(13) . . ?
C4 C3 C10 129.91(14) . . ?
C2 C3 C10 123.02(14) . . ?
C3 C4 N1 109.50(13) . . ?
C3 C4 C11 125.86(13) . . ?
N1 C4 C11 124.61(13) . . ?
C8 C5 C1 114.19(12) . . ?
C8 C5 C6 107.12(13) . . ?
C1 C5 C6 111.52(12) . . ?
C8 C5 C7 105.30(13) . . ?
C1 C5 C7 109.62(12) . . ?
C6 C5 C7 108.79(13) . . ?
C14 C11 C4 114.10(13) . . ?
C14 C11 C13 105.17(13) . . ?
C4 C11 C13 109.78(13) . . ?
C14 C11 C12 107.51(13) . . ?
C4 C11 C12 111.06(13) . . ?
C13 C11 C12 108.95(13) . . ?
N3 C15 C16 109.63(13) . . ?
N2 C16 C15 110.55(14) . . ?

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
N3 Cr N1 C1 -149.2(5) . . . . ?
N2 Cr N1 C1 -92.09(12) . . . . ?
Cl Cr N1 C1 87.65(12) . . . . ?
N3 Cr N1 C4 32.8(6) . . . . ?
N2 Cr N1 C4 89.88(12) . . . . ?
Cl Cr N1 C4 -90.38(12) . . . . ?
N1 Cr N2 C18 89.06(11) . . . . ?
N3 Cr N2 C18 -95.58(12) . . . . ?
Cl Cr N2 C18 -89.3(3) . . . . ?
N1 Cr N2 C17 -33.49(12) . . . . ?
N3 Cr N2 C17 141.88(12) . . . . ?
Cl Cr N2 C17 148.1(2) . . . . ?
N1 Cr N2 C16 -152.28(10) . . . . ?
N3 Cr N2 C16 23.08(10) . . . . ?
Cl Cr N2 C16 29.3(3) . . . . ?
N1 Cr N3 C20 -175.7(5) . . . . ?
N2 Cr N3 C20 126.64(12) . . . . ?
Cl Cr N3 C20 -52.36(11) . . . . ?
N1 Cr N3 C19 -56.3(6) . . . . ?
N2 Cr N3 C19 -113.96(12) . . . . ?
Cl Cr N3 C19 67.04(12) . . . . ?
N1 Cr N3 C15 62.6(6) . . . . ?
N2 Cr N3 C15 4.94(11) . . . . ?
Cl Cr N3 C15 -174.06(10) . . . . ?
C4 N1 C1 C2 -0.80(16) . . . . ?
Cr N1 C1 C2 -179.13(10) . . . . ?
C4 N1 C1 C5 175.89(13) . . . . ?
Cr N1 C1 C5 -2.4(2) . . . . ?
N1 C1 C2 C3 0.65(17) . . . . ?
C5 C1 C2 C3 -175.98(14) . . . . ?
N1 C1 C2 C9 -179.20(15) . . . . ?
C5 C1 C2 C9 4.2(3) . . . . ?
C1 C2 C3 C4 -0.25(17) . . . . ?
C9 C2 C3 C4 179.62(14) . . . . ?
C1 C2 C3 C10 178.63(14) . . . . ?
C9 C2 C3 C10 -1.5(2) . . . . ?
C2 C3 C4 N1 -0.24(17) . . . . ?
C10 C3 C4 N1 -179.02(15) . . . . ?
C2 C3 C4 C11 177.71(14) . . . . ?
C10 C3 C4 C11 -1.1(3) . . . . ?
C1 N1 C4 C3 0.64(17) . . . . ?
Cr N1 C4 C3 179.01(10) . . . . ?
C1 N1 C4 C11 -177.35(13) . . . . ?
Cr N1 C4 C11 1.0(2) . . . . ?
N1 C1 C5 C8 -3.8(2) . . . . ?
C2 C1 C5 C8 172.36(14) . . . . ?
N1 C1 C5 C6 117.82(16) . . . . ?
C2 C1 C5 C6 -66.03(19) . . . . ?
N1 C1 C5 C7 -121.65(15) . . . . ?
C2 C1 C5 C7 54.5(2) . . . . ?
C3 C4 C11 C14 -177.79(15) . . . . ?
N1 C4 C11 C14 -0.1(2) . . . . ?
C3 C4 C11 C13 -60.0(2) . . . . ?
N1 C4 C11 C13 117.62(16) . . . . ?
C3 C4 C11 C12 60.5(2) . . . . ?
N1 C4 C11 C12 -121.83(16) . . . . ?
C20 N3 C15 C16 -156.56(14) . . . . ?
C19 N3 C15 C16 86.02(17) . . . . ?
Cr N3 C15 C16 -32.52(16) . . . . ?
C18 N2 C16 C15 72.65(17) . . . . ?
C17 N2 C16 C15 -172.31(13) . . . . ?
Cr N2 C16 C15 -48.73(15) . . . . ?
N3 C15 C16 N2 56.54(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 987424'
#######################################################################
#
#                 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_mwal06

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H58 Cl2 Cr2'
_chemical_formula_weight         641.70

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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2638(4)
_cell_length_b                   12.3091(6)
_cell_length_c                   13.8743(6)
_cell_angle_alpha                89.431(4)
_cell_angle_beta                 88.919(4)
_cell_angle_gamma                89.248(4)
_cell_volume                     1752.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13357
_cell_measurement_theta_min      2.1971
_cell_measurement_theta_max      29.2819

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46)  
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49059
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.10
_reflns_number_total             7693
_reflns_number_gt                4941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46)  
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46)  
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_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 > 2sigma(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)+(0.0270P)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         7693
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_restrained_S_all      0.838
_refine_ls_shift/su_max          0.001
_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
Cr1 Cr 0.35639(3) 0.27005(2) 0.24627(2) 0.01514(8) Uani 1 1 d . . .
Cr2 Cr 0.44192(3) 0.51667(2) 0.26160(2) 0.01602(8) Uani 1 1 d . . .
Cl1 Cl 0.33092(5) 0.40254(4) 0.36661(3) 0.02169(12) Uani 1 1 d . . .
Cl2 Cl 0.45568(5) 0.38676(4) 0.13671(4) 0.02977(14) Uani 1 1 d . . .
C1 C 0.21060(17) 0.13798(14) 0.28490(12) 0.0138(4) Uani 1 1 d . . .
C2 C 0.21434(17) 0.14357(14) 0.18161(13) 0.0140(4) Uani 1 1 d . . .
C3 C 0.34647(17) 0.11726(14) 0.15696(13) 0.0156(4) Uani 1 1 d . . .
H3 H 0.3806 0.1185 0.0928 0.019 Uiso 1 1 calc R . .
C4 C 0.42228(17) 0.08864(14) 0.23944(13) 0.0145(4) Uani 1 1 d . . .
C5 C 0.33956(17) 0.10415(14) 0.31738(13) 0.0145(4) Uani 1 1 d . . .
H5 H 0.3629 0.0943 0.3828 0.017 Uiso 1 1 calc R . .
C6 C 0.09910(17) 0.14777(15) 0.35810(13) 0.0160(4) Uani 1 1 d . . .
C7 C 0.02069(18) 0.04189(15) 0.35550(14) 0.0222(5) Uani 1 1 d . . .
H7A H -0.0137 0.0323 0.2908 0.033 Uiso 1 1 calc R . .
H7B H -0.0518 0.0460 0.4024 0.033 Uiso 1 1 calc R . .
H7C H 0.0777 -0.0199 0.3717 0.033 Uiso 1 1 calc R . .
C8 C 0.00776(18) 0.24614(15) 0.34200(13) 0.0210(5) Uani 1 1 d . . .
H8A H 0.0577 0.3132 0.3453 0.031 Uiso 1 1 calc R . .
H8B H -0.0610 0.2467 0.3920 0.031 Uiso 1 1 calc R . .
H8C H -0.0316 0.2411 0.2784 0.031 Uiso 1 1 calc R . .
C9 C 0.15425(18) 0.16023(16) 0.46131(13) 0.0215(5) Uani 1 1 d . . .
H9A H 0.2030 0.0942 0.4790 0.032 Uiso 1 1 calc R . .
H9B H 0.0821 0.1715 0.5075 0.032 Uiso 1 1 calc R . .
H9C H 0.2123 0.2228 0.4623 0.032 Uiso 1 1 calc R . .
C10 C 0.11313(18) 0.17576(16) 0.10349(13) 0.0193(4) Uani 1 1 d . . .
C11 C 0.0832(2) 0.29937(16) 0.10448(14) 0.0269(5) Uani 1 1 d . . .
H11A H 0.1622 0.3392 0.0866 0.040 Uiso 1 1 calc R . .
H11B H 0.0536 0.3207 0.1692 0.040 Uiso 1 1 calc R . .
H11C H 0.0148 0.3164 0.0582 0.040 Uiso 1 1 calc R . .
C12 C -0.01349(18) 0.11137(16) 0.11138(14) 0.0235(5) Uani 1 1 d . . .
H12A H -0.0655 0.1250 0.0539 0.035 Uiso 1 1 calc R . .
H12B H -0.0632 0.1343 0.1688 0.035 Uiso 1 1 calc R . .
H12C H 0.0073 0.0336 0.1165 0.035 Uiso 1 1 calc R . .
C13 C 0.16656(19) 0.14864(17) 0.00326(13) 0.0264(5) Uani 1 1 d . . .
H13A H 0.1881 0.0709 0.0003 0.040 Uiso 1 1 calc R . .
H13B H 0.2452 0.1910 -0.0101 0.040 Uiso 1 1 calc R . .
H13C H 0.1007 0.1666 -0.0448 0.040 Uiso 1 1 calc R . .
C14 C 0.56568(17) 0.05456(15) 0.24257(13) 0.0181(4) Uani 1 1 d . . .
C15 C 0.6066(2) 0.0038(2) 0.14825(15) 0.0398(6) Uani 1 1 d . . .
H15A H 0.5537 -0.0604 0.1371 0.060 Uiso 1 1 calc R . .
H15B H 0.6987 -0.0178 0.1506 0.060 Uiso 1 1 calc R . .
H15C H 0.5940 0.0565 0.0957 0.060 Uiso 1 1 calc R . .
C16 C 0.5913(2) -0.02712(19) 0.32341(16) 0.0388(6) Uani 1 1 d . . .
H16A H 0.5433 -0.0939 0.3116 0.058 Uiso 1 1 calc R . .
H16B H 0.5621 0.0038 0.3851 0.058 Uiso 1 1 calc R . .
H16C H 0.6848 -0.0439 0.3256 0.058 Uiso 1 1 calc R . .
C17 C 0.6506(2) 0.15368(18) 0.26368(19) 0.0442(7) Uani 1 1 d . . .
H17A H 0.7418 0.1302 0.2692 0.066 Uiso 1 1 calc R . .
H17B H 0.6210 0.1869 0.3243 0.066 Uiso 1 1 calc R . .
H17C H 0.6430 0.2069 0.2110 0.066 Uiso 1 1 calc R . .
C18 C 0.39083(17) 0.69674(14) 0.22313(13) 0.0150(4) Uani 1 1 d . . .
C19 C 0.40240(17) 0.68528(14) 0.32627(13) 0.0143(4) Uani 1 1 d . . .
C20 C 0.53603(17) 0.65435(14) 0.34758(13) 0.0162(4) Uani 1 1 d . . .
H20 H 0.5698 0.6439 0.4103 0.019 Uiso 1 1 calc R . .
C21 C 0.60593(17) 0.64267(15) 0.26271(13) 0.0172(4) Uani 1 1 d . . .
C22 C 0.51541(17) 0.66494(14) 0.18685(13) 0.0163(4) Uani 1 1 d . . .
H22 H 0.5367 0.6590 0.1202 0.020 Uiso 1 1 calc R . .
C23 C 0.27736(18) 0.72571(15) 0.15414(13) 0.0186(4) Uani 1 1 d . . .
C24 C 0.3289(2) 0.74302(18) 0.05158(13) 0.0304(5) Uani 1 1 d . . .
H24A H 0.2572 0.7663 0.0102 0.046 Uiso 1 1 calc R . .
H24B H 0.3668 0.6749 0.0274 0.046 Uiso 1 1 calc R . .
H24C H 0.3959 0.7991 0.0512 0.046 Uiso 1 1 calc R . .
C25 C 0.17846(18) 0.63250(16) 0.14486(14) 0.0246(5) Uani 1 1 d . . .
H25A H 0.1078 0.6560 0.1027 0.037 Uiso 1 1 calc R . .
H25B H 0.1424 0.6139 0.2087 0.037 Uiso 1 1 calc R . .
H25C H 0.2227 0.5686 0.1173 0.037 Uiso 1 1 calc R . .
C26 C 0.20835(19) 0.83235(16) 0.18285(14) 0.0235(5) Uani 1 1 d . . .
H26A H 0.2726 0.8903 0.1866 0.035 Uiso 1 1 calc R . .
H26B H 0.1648 0.8229 0.2458 0.035 Uiso 1 1 calc R . .
H26C H 0.1436 0.8519 0.1344 0.035 Uiso 1 1 calc R . .
C27 C 0.30856(17) 0.71118(15) 0.40951(13) 0.0157(4) Uani 1 1 d . . .
C28 C 0.16848(17) 0.67248(16) 0.39203(13) 0.0214(5) Uani 1 1 d . . .
H28A H 0.1324 0.7120 0.3367 0.032 Uiso 1 1 calc R . .
H28B H 0.1141 0.6865 0.4495 0.032 Uiso 1 1 calc R . .
H28C H 0.1701 0.5944 0.3788 0.032 Uiso 1 1 calc R . .
C29 C 0.30856(19) 0.83415(15) 0.42957(14) 0.0235(5) Uani 1 1 d . . .
H29A H 0.3957 0.8556 0.4492 0.035 Uiso 1 1 calc R . .
H29B H 0.2453 0.8507 0.4813 0.035 Uiso 1 1 calc R . .
H29C H 0.2847 0.8742 0.3710 0.035 Uiso 1 1 calc R . .
C30 C 0.35700(18) 0.65699(15) 0.50321(13) 0.0216(5) Uani 1 1 d . . .
H30A H 0.3679 0.5786 0.4934 0.032 Uiso 1 1 calc R . .
H30B H 0.2931 0.6699 0.5554 0.032 Uiso 1 1 calc R . .
H30C H 0.4408 0.6880 0.5204 0.032 Uiso 1 1 calc R . .
C31 C 0.75135(18) 0.61902(16) 0.25186(14) 0.0223(5) Uani 1 1 d . . .
C32 C 0.7781(2) 0.56303(18) 0.15520(16) 0.0359(6) Uani 1 1 d . . .
H32A H 0.7320 0.4938 0.1542 0.054 Uiso 1 1 calc R . .
H32B H 0.8719 0.5495 0.1470 0.054 Uiso 1 1 calc R . .
H32C H 0.7473 0.6099 0.1026 0.054 Uiso 1 1 calc R . .
C33 C 0.8032(2) 0.54668(19) 0.33398(17) 0.0433(7) Uani 1 1 d . . .
H33A H 0.7862 0.5823 0.3959 0.065 Uiso 1 1 calc R . .
H33B H 0.8973 0.5352 0.3248 0.065 Uiso 1 1 calc R . .
H33C H 0.7593 0.4765 0.3336 0.065 Uiso 1 1 calc R . .
C34 C 0.82230(19) 0.72716(16) 0.25633(15) 0.0271(5) Uani 1 1 d . . .
H34A H 0.7882 0.7769 0.2070 0.041 Uiso 1 1 calc R . .
H34B H 0.9158 0.7149 0.2447 0.041 Uiso 1 1 calc R . .
H34C H 0.8084 0.7591 0.3202 0.041 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
Cr1 C5 2.2663(17) . ?
Cr1 C3 2.2669(18) . ?
Cr1 C1 2.2772(17) . ?
Cr1 Cl2 2.3128(5) . ?
Cr1 C4 2.3269(18) . ?
Cr1 C2 2.3433(18) . ?
Cr1 Cl1 2.3542(6) . ?
Cr2 C22 2.2236(17) . ?
Cr2 C19 2.2974(18) . ?
Cr2 C21 2.3042(18) . ?
Cr2 Cl1 2.3093(5) . ?
Cr2 C20 2.3141(19) . ?
Cr2 C18 2.3301(18) . ?
Cr2 Cl2 2.3704(6) . ?
C1 C2 1.434(2) . ?
C1 C5 1.460(2) . ?
C1 C6 1.520(2) . ?
C2 C3 1.426(2) . ?
C2 C10 1.560(3) . ?
C3 C4 1.434(2) . ?
C4 C5 1.375(2) . ?
C4 C14 1.526(2) . ?
C6 C8 1.539(2) . ?
C6 C7 1.542(3) . ?
C6 C9 1.559(2) . ?
C10 C13 1.524(2) . ?
C10 C12 1.533(3) . ?
C10 C11 1.548(3) . ?
C14 C15 1.506(3) . ?
C14 C16 1.523(3) . ?
C14 C17 1.542(3) . ?
C18 C22 1.417(2) . ?
C18 C19 1.443(2) . ?
C18 C23 1.557(3) . ?
C19 C20 1.454(2) . ?
C19 C27 1.523(2) . ?
C20 C21 1.375(2) . ?
C21 C22 1.439(3) . ?
C21 C31 1.522(2) . ?
C23 C24 1.523(2) . ?
C23 C26 1.536(3) . ?
C23 C25 1.550(3) . ?
C27 C29 1.542(2) . ?
C27 C30 1.543(2) . ?
C27 C28 1.545(3) . ?
C31 C34 1.528(3) . ?
C31 C32 1.532(3) . ?
C31 C33 1.538(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
C5 Cr1 C3 58.93(6) . . ?
C5 Cr1 C1 37.49(6) . . ?
C3 Cr1 C1 59.39(6) . . ?
C5 Cr1 Cl2 150.70(5) . . ?
C3 Cr1 Cl2 100.55(5) . . ?
C1 Cr1 Cl2 151.76(5) . . ?
C5 Cr1 C4 34.82(6) . . ?
C3 Cr1 C4 36.36(6) . . ?
C1 Cr1 C4 60.66(6) . . ?
Cl2 Cr1 C4 116.25(4) . . ?
C5 Cr1 C2 61.09(6) . . ?
C3 Cr1 C2 36.00(6) . . ?
C1 Cr1 C2 36.12(6) . . ?
Cl2 Cr1 C2 115.96(5) . . ?
C4 Cr1 C2 61.32(6) . . ?
C5 Cr1 Cl1 108.16(5) . . ?
C3 Cr1 Cl1 164.94(4) . . ?
C1 Cr1 Cl1 105.80(5) . . ?
Cl2 Cr1 Cl1 94.27(2) . . ?
C4 Cr1 Cl1 136.46(5) . . ?
C2 Cr1 Cl1 133.01(4) . . ?
C22 Cr2 C19 59.70(6) . . ?
C22 Cr2 C21 37.00(6) . . ?
C19 Cr2 C21 60.21(6) . . ?
C22 Cr2 Cl1 162.28(5) . . ?
C19 Cr2 Cl1 102.88(4) . . ?
C21 Cr2 Cl1 139.73(5) . . ?
C22 Cr2 C20 59.31(7) . . ?
C19 Cr2 C20 36.74(6) . . ?
C21 Cr2 C20 34.64(6) . . ?
Cl1 Cr2 C20 109.43(5) . . ?
C22 Cr2 C18 36.17(6) . . ?
C19 Cr2 C18 36.34(6) . . ?
C21 Cr2 C18 61.52(6) . . ?
Cl1 Cr2 C18 127.57(4) . . ?
C20 Cr2 C18 60.86(6) . . ?
C22 Cr2 Cl2 101.71(5) . . ?
C19 Cr2 Cl2 155.43(5) . . ?
C21 Cr2 Cl2 115.87(5) . . ?
Cl1 Cr2 Cl2 93.94(2) . . ?
C20 Cr2 Cl2 149.66(5) . . ?
C18 Cr2 Cl2 119.17(5) . . ?
Cr2 Cl1 Cr1 86.019(18) . . ?
Cr1 Cl2 Cr2 85.567(19) . . ?
C2 C1 C5 108.14(14) . . ?
C2 C1 C6 132.10(16) . . ?
C5 C1 C6 119.32(15) . . ?
C2 C1 Cr1 74.45(10) . . ?
C5 C1 Cr1 70.85(9) . . ?
C6 C1 Cr1 125.84(12) . . ?
C3 C2 C1 103.81(15) . . ?
C3 C2 C10 121.84(15) . . ?
C1 C2 C10 134.25(15) . . ?
C3 C2 Cr1 69.08(10) . . ?
C1 C2 Cr1 69.43(10) . . ?
C10 C2 Cr1 122.13(12) . . ?
C2 C3 C4 112.72(15) . . ?
C2 C3 Cr1 74.92(10) . . ?
C4 C3 Cr1 74.10(10) . . ?
C5 C4 C3 105.02(16) . . ?
C5 C4 C14 126.52(17) . . ?
C3 C4 C14 128.37(15) . . ?
C5 C4 Cr1 70.18(10) . . ?
C3 C4 Cr1 69.54(10) . . ?
C14 C4 Cr1 121.93(12) . . ?
C4 C5 C1 110.15(16) . . ?
C4 C5 Cr1 75.00(10) . . ?
C1 C5 Cr1 71.66(9) . . ?
C1 C6 C8 114.53(14) . . ?
C1 C6 C7 107.83(15) . . ?
C8 C6 C7 109.86(15) . . ?
C1 C6 C9 109.90(15) . . ?
C8 C6 C9 106.18(15) . . ?
C7 C6 C9 108.41(14) . . ?
C13 C10 C12 103.74(16) . . ?
C13 C10 C11 107.16(16) . . ?
C12 C10 C11 110.40(16) . . ?
C13 C10 C2 110.36(15) . . ?
C12 C10 C2 113.53(15) . . ?
C11 C10 C2 111.22(16) . . ?
C15 C14 C16 108.51(18) . . ?
C15 C14 C4 109.79(17) . . ?
C16 C14 C4 111.78(15) . . ?
C15 C14 C17 110.59(17) . . ?
C16 C14 C17 105.96(18) . . ?
C4 C14 C17 110.15(15) . . ?
C22 C18 C19 103.79(15) . . ?
C22 C18 C23 121.26(15) . . ?
C19 C18 C23 134.77(15) . . ?
C22 C18 Cr2 67.82(10) . . ?
C19 C18 Cr2 70.60(10) . . ?
C23 C18 Cr2 121.10(12) . . ?
C18 C19 C20 108.58(15) . . ?
C18 C19 C27 132.13(16) . . ?
C20 C19 C27 118.88(16) . . ?
C18 C19 Cr2 73.06(10) . . ?
C20 C19 Cr2 72.25(10) . . ?
C27 C19 Cr2 126.11(12) . . ?
C21 C20 C19 109.34(16) . . ?
C21 C20 Cr2 72.29(11) . . ?
C19 C20 Cr2 71.00(10) . . ?
C20 C21 C22 105.92(16) . . ?
C20 C21 C31 126.77(17) . . ?
C22 C21 C31 127.18(16) . . ?
C20 C21 Cr2 73.07(11) . . ?
C22 C21 Cr2 68.45(10) . . ?
C31 C21 Cr2 126.29(13) . . ?
C18 C22 C21 112.18(16) . . ?
C18 C22 Cr2 76.01(10) . . ?
C21 C22 Cr2 74.54(10) . . ?
C24 C23 C26 106.12(15) . . ?
C24 C23 C25 103.92(16) . . ?
C26 C23 C25 111.11(15) . . ?
C24 C23 C18 110.63(15) . . ?
C26 C23 C18 111.63(15) . . ?
C25 C23 C18 112.94(15) . . ?
C19 C27 C29 109.87(14) . . ?
C19 C27 C30 110.00(15) . . ?
C29 C27 C30 105.05(15) . . ?
C19 C27 C28 113.01(15) . . ?
C29 C27 C28 110.39(15) . . ?
C30 C27 C28 108.21(14) . . ?
C21 C31 C34 107.80(15) . . ?
C21 C31 C32 109.11(16) . . ?
C34 C31 C32 111.00(15) . . ?
C21 C31 C33 112.39(15) . . ?
C34 C31 C33 107.21(18) . . ?
C32 C31 C33 109.33(18) . . ?

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
C22 Cr2 Cl1 Cr1 155.49(17) . . . . ?
C19 Cr2 Cl1 Cr1 165.33(5) . . . . ?
C21 Cr2 Cl1 Cr1 -135.90(7) . . . . ?
C20 Cr2 Cl1 Cr1 -156.94(5) . . . . ?
C18 Cr2 Cl1 Cr1 135.40(6) . . . . ?
Cl2 Cr2 Cl1 Cr1 3.38(2) . . . . ?
C5 Cr1 Cl1 Cr2 157.42(5) . . . . ?
C3 Cr1 Cl1 Cr2 -173.24(19) . . . . ?
C1 Cr1 Cl1 Cr2 -163.38(5) . . . . ?
Cl2 Cr1 Cl1 Cr2 -3.46(2) . . . . ?
C4 Cr1 Cl1 Cr2 132.81(7) . . . . ?
C2 Cr1 Cl1 Cr2 -135.53(6) . . . . ?
C5 Cr1 Cl2 Cr2 -137.13(10) . . . . ?
C3 Cr1 Cl2 Cr2 -179.31(5) . . . . ?
C1 Cr1 Cl2 Cr2 139.10(10) . . . . ?
C4 Cr1 Cl2 Cr2 -144.56(5) . . . . ?
C2 Cr1 Cl2 Cr2 146.24(5) . . . . ?
Cl1 Cr1 Cl2 Cr2 3.38(2) . . . . ?
C22 Cr2 Cl2 Cr1 -175.08(5) . . . . ?
C19 Cr2 Cl2 Cr1 -136.89(11) . . . . ?
C21 Cr2 Cl2 Cr1 148.62(5) . . . . ?
Cl1 Cr2 Cl2 Cr1 -3.44(2) . . . . ?
C20 Cr2 Cl2 Cr1 137.60(9) . . . . ?
C18 Cr2 Cl2 Cr1 -141.03(5) . . . . ?
C5 Cr1 C1 C2 -116.02(14) . . . . ?
C3 Cr1 C1 C2 -38.38(10) . . . . ?
Cl2 Cr1 C1 C2 10.92(16) . . . . ?
C4 Cr1 C1 C2 -80.57(11) . . . . ?
Cl1 Cr1 C1 C2 144.58(9) . . . . ?
C3 Cr1 C1 C5 77.64(11) . . . . ?
Cl2 Cr1 C1 C5 126.94(11) . . . . ?
C4 Cr1 C1 C5 35.45(10) . . . . ?
C2 Cr1 C1 C5 116.02(14) . . . . ?
Cl1 Cr1 C1 C5 -99.40(9) . . . . ?
C5 Cr1 C1 C6 112.87(19) . . . . ?
C3 Cr1 C1 C6 -169.49(18) . . . . ?
Cl2 Cr1 C1 C6 -120.19(14) . . . . ?
C4 Cr1 C1 C6 148.32(17) . . . . ?
C2 Cr1 C1 C6 -131.1(2) . . . . ?
Cl1 Cr1 C1 C6 13.47(16) . . . . ?
C5 C1 C2 C3 -2.30(19) . . . . ?
C6 C1 C2 C3 -174.42(18) . . . . ?
Cr1 C1 C2 C3 60.99(12) . . . . ?
C5 C1 C2 C10 -178.59(18) . . . . ?
C6 C1 C2 C10 9.3(3) . . . . ?
Cr1 C1 C2 C10 -115.3(2) . . . . ?
C5 C1 C2 Cr1 -63.29(12) . . . . ?
C6 C1 C2 Cr1 124.6(2) . . . . ?
C5 Cr1 C2 C3 -75.94(11) . . . . ?
C1 Cr1 C2 C3 -114.61(14) . . . . ?
Cl2 Cr1 C2 C3 71.11(10) . . . . ?
C4 Cr1 C2 C3 -36.02(10) . . . . ?
Cl1 Cr1 C2 C3 -164.31(8) . . . . ?
C5 Cr1 C2 C1 38.67(10) . . . . ?
C3 Cr1 C2 C1 114.61(14) . . . . ?
Cl2 Cr1 C2 C1 -174.28(9) . . . . ?
C4 Cr1 C2 C1 78.60(11) . . . . ?
Cl1 Cr1 C2 C1 -49.70(12) . . . . ?
C5 Cr1 C2 C10 168.79(15) . . . . ?
C3 Cr1 C2 C10 -115.27(17) . . . . ?
C1 Cr1 C2 C10 130.12(18) . . . . ?
Cl2 Cr1 C2 C10 -44.16(14) . . . . ?
C4 Cr1 C2 C10 -151.28(15) . . . . ?
Cl1 Cr1 C2 C10 80.42(14) . . . . ?
C1 C2 C3 C4 3.9(2) . . . . ?
C10 C2 C3 C4 -179.21(16) . . . . ?
Cr1 C2 C3 C4 65.14(13) . . . . ?
C1 C2 C3 Cr1 -61.23(12) . . . . ?
C10 C2 C3 Cr1 115.64(16) . . . . ?
C5 Cr1 C3 C2 82.48(11) . . . . ?
C1 Cr1 C3 C2 38.52(10) . . . . ?
Cl2 Cr1 C3 C2 -120.08(9) . . . . ?
C4 Cr1 C3 C2 119.51(14) . . . . ?
Cl1 Cr1 C3 C2 49.5(2) . . . . ?
C5 Cr1 C3 C4 -37.04(9) . . . . ?
C1 Cr1 C3 C4 -81.00(11) . . . . ?
Cl2 Cr1 C3 C4 120.40(9) . . . . ?
C2 Cr1 C3 C4 -119.51(14) . . . . ?
Cl1 Cr1 C3 C4 -70.0(2) . . . . ?
C2 C3 C4 C5 -4.0(2) . . . . ?
Cr1 C3 C4 C5 61.65(12) . . . . ?
C2 C3 C4 C14 179.24(17) . . . . ?
Cr1 C3 C4 C14 -115.12(18) . . . . ?
C2 C3 C4 Cr1 -65.64(13) . . . . ?
C3 Cr1 C4 C5 -115.37(15) . . . . ?
C1 Cr1 C4 C5 -38.19(11) . . . . ?
Cl2 Cr1 C4 C5 173.64(10) . . . . ?
C2 Cr1 C4 C5 -79.71(12) . . . . ?
Cl1 Cr1 C4 C5 43.87(14) . . . . ?
C5 Cr1 C4 C3 115.37(15) . . . . ?
C1 Cr1 C4 C3 77.18(10) . . . . ?
Cl2 Cr1 C4 C3 -70.99(10) . . . . ?
C2 Cr1 C4 C3 35.66(9) . . . . ?
Cl1 Cr1 C4 C3 159.24(8) . . . . ?
C5 Cr1 C4 C14 -121.38(19) . . . . ?
C3 Cr1 C4 C14 123.24(18) . . . . ?
C1 Cr1 C4 C14 -159.58(16) . . . . ?
Cl2 Cr1 C4 C14 52.26(15) . . . . ?
C2 Cr1 C4 C14 158.91(16) . . . . ?
Cl1 Cr1 C4 C14 -77.51(15) . . . . ?
C3 C4 C5 C1 2.3(2) . . . . ?
C14 C4 C5 C1 179.19(16) . . . . ?
Cr1 C4 C5 C1 63.56(12) . . . . ?
C3 C4 C5 Cr1 -61.22(12) . . . . ?
C14 C4 C5 Cr1 115.63(18) . . . . ?
C2 C1 C5 C4 0.0(2) . . . . ?
C6 C1 C5 C4 173.28(16) . . . . ?
Cr1 C1 C5 C4 -65.67(13) . . . . ?
C2 C1 C5 Cr1 65.64(12) . . . . ?
C6 C1 C5 Cr1 -121.06(16) . . . . ?
C3 Cr1 C5 C4 38.71(11) . . . . ?
C1 Cr1 C5 C4 117.68(16) . . . . ?
Cl2 Cr1 C5 C4 -11.71(18) . . . . ?
C2 Cr1 C5 C4 80.44(12) . . . . ?
Cl1 Cr1 C5 C4 -149.84(10) . . . . ?
C3 Cr1 C5 C1 -78.97(11) . . . . ?
Cl2 Cr1 C5 C1 -129.39(11) . . . . ?
C4 Cr1 C5 C1 -117.68(16) . . . . ?
C2 Cr1 C5 C1 -37.24(9) . . . . ?
Cl1 Cr1 C5 C1 92.48(10) . . . . ?
C2 C1 C6 C8 -48.4(3) . . . . ?
C5 C1 C6 C8 140.22(17) . . . . ?
Cr1 C1 C6 C8 53.6(2) . . . . ?
C2 C1 C6 C7 74.2(2) . . . . ?
C5 C1 C6 C7 -97.16(19) . . . . ?
Cr1 C1 C6 C7 176.19(12) . . . . ?
C2 C1 C6 C9 -167.77(18) . . . . ?
C5 C1 C6 C9 20.8(2) . . . . ?
Cr1 C1 C6 C9 -65.82(19) . . . . ?
C3 C2 C10 C13 13.3(2) . . . . ?
C1 C2 C10 C13 -170.93(19) . . . . ?
Cr1 C2 C10 C13 97.21(17) . . . . ?
C3 C2 C10 C12 129.28(18) . . . . ?
C1 C2 C10 C12 -55.0(3) . . . . ?
Cr1 C2 C10 C12 -146.83(13) . . . . ?
C3 C2 C10 C11 -105.48(19) . . . . ?
C1 C2 C10 C11 70.3(2) . . . . ?
Cr1 C2 C10 C11 -21.59(19) . . . . ?
C5 C4 C14 C15 157.32(19) . . . . ?
C3 C4 C14 C15 -26.6(3) . . . . ?
Cr1 C4 C14 C15 -114.73(17) . . . . ?
C5 C4 C14 C16 36.9(3) . . . . ?
C3 C4 C14 C16 -147.02(19) . . . . ?
Cr1 C4 C14 C16 124.81(16) . . . . ?
C5 C4 C14 C17 -80.7(2) . . . . ?
C3 C4 C14 C17 95.5(2) . . . . ?
Cr1 C4 C14 C17 7.3(2) . . . . ?
C19 Cr2 C18 C22 114.62(16) . . . . ?
C21 Cr2 C18 C22 37.12(11) . . . . ?
Cl1 Cr2 C18 C22 169.79(9) . . . . ?
C20 Cr2 C18 C22 76.84(12) . . . . ?
Cl2 Cr2 C18 C22 -68.29(12) . . . . ?
C22 Cr2 C18 C19 -114.62(16) . . . . ?
C21 Cr2 C18 C19 -77.50(11) . . . . ?
Cl1 Cr2 C18 C19 55.18(12) . . . . ?
C20 Cr2 C18 C19 -37.78(10) . . . . ?
Cl2 Cr2 C18 C19 177.09(8) . . . . ?
C22 Cr2 C18 C23 114.12(18) . . . . ?
C19 Cr2 C18 C23 -131.27(17) . . . . ?
C21 Cr2 C18 C23 151.24(15) . . . . ?
Cl1 Cr2 C18 C23 -76.09(14) . . . . ?
C20 Cr2 C18 C23 -169.04(15) . . . . ?
Cl2 Cr2 C18 C23 45.83(14) . . . . ?
C22 C18 C19 C20 3.89(19) . . . . ?
C23 C18 C19 C20 178.95(19) . . . . ?
Cr2 C18 C19 C20 63.99(12) . . . . ?
C22 C18 C19 C27 176.19(18) . . . . ?
C23 C18 C19 C27 -8.8(3) . . . . ?
Cr2 C18 C19 C27 -123.7(2) . . . . ?
C22 C18 C19 Cr2 -60.09(12) . . . . ?
C23 C18 C19 Cr2 115.0(2) . . . . ?
C22 Cr2 C19 C18 38.42(10) . . . . ?
C21 Cr2 C19 C18 81.43(11) . . . . ?
Cl1 Cr2 C19 C18 -138.13(9) . . . . ?
C20 Cr2 C19 C18 116.56(14) . . . . ?
Cl2 Cr2 C19 C18 -6.11(17) . . . . ?
C22 Cr2 C19 C20 -78.14(10) . . . . ?
C21 Cr2 C19 C20 -35.14(10) . . . . ?
Cl1 Cr2 C19 C20 105.31(9) . . . . ?
C18 Cr2 C19 C20 -116.56(14) . . . . ?
Cl2 Cr2 C19 C20 -122.68(12) . . . . ?
C22 Cr2 C19 C27 168.64(18) . . . . ?
C21 Cr2 C19 C27 -148.35(18) . . . . ?
Cl1 Cr2 C19 C27 -7.90(16) . . . . ?
C20 Cr2 C19 C27 -113.21(19) . . . . ?
C18 Cr2 C19 C27 130.2(2) . . . . ?
Cl2 Cr2 C19 C27 124.11(14) . . . . ?
C18 C19 C20 C21 -2.0(2) . . . . ?
C27 C19 C20 C21 -175.49(16) . . . . ?
Cr2 C19 C20 C21 62.50(13) . . . . ?
C18 C19 C20 Cr2 -64.51(12) . . . . ?
C27 C19 C20 Cr2 122.01(15) . . . . ?
C22 Cr2 C20 C21 -39.23(11) . . . . ?
C19 Cr2 C20 C21 -118.53(15) . . . . ?
Cl1 Cr2 C20 C21 155.91(10) . . . . ?
C18 Cr2 C20 C21 -81.16(11) . . . . ?
Cl2 Cr2 C20 C21 17.60(17) . . . . ?
C22 Cr2 C20 C19 79.29(10) . . . . ?
C21 Cr2 C20 C19 118.53(15) . . . . ?
Cl1 Cr2 C20 C19 -85.57(9) . . . . ?
C18 Cr2 C20 C19 37.36(9) . . . . ?
Cl2 Cr2 C20 C19 136.13(9) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
Cr2 C20 C21 C22 60.92(12) . . . . ?
C19 C20 C21 C31 175.29(17) . . . . ?
Cr2 C20 C21 C31 -123.02(18) . . . . ?
C19 C20 C21 Cr2 -61.69(13) . . . . ?
C22 Cr2 C21 C20 115.36(15) . . . . ?
C19 Cr2 C21 C20 37.28(10) . . . . ?
Cl1 Cr2 C21 C20 -36.55(14) . . . . ?
C18 Cr2 C21 C20 79.09(11) . . . . ?
Cl2 Cr2 C21 C20 -170.23(9) . . . . ?
C19 Cr2 C21 C22 -78.09(11) . . . . ?
Cl1 Cr2 C21 C22 -151.92(9) . . . . ?
C20 Cr2 C21 C22 -115.36(15) . . . . ?
C18 Cr2 C21 C22 -36.28(10) . . . . ?
Cl2 Cr2 C21 C22 74.41(11) . . . . ?
C22 Cr2 C21 C31 -121.1(2) . . . . ?
C19 Cr2 C21 C31 160.84(18) . . . . ?
Cl1 Cr2 C21 C31 87.01(16) . . . . ?
C20 Cr2 C21 C31 123.6(2) . . . . ?
C18 Cr2 C21 C31 -157.35(18) . . . . ?
Cl2 Cr2 C21 C31 -46.66(16) . . . . ?
C19 C18 C22 C21 -4.5(2) . . . . ?
C23 C18 C22 C21 179.57(15) . . . . ?
Cr2 C18 C22 C21 -66.54(13) . . . . ?
C19 C18 C22 Cr2 62.00(12) . . . . ?
C23 C18 C22 Cr2 -113.90(16) . . . . ?
C20 C21 C22 C18 3.4(2) . . . . ?
C31 C21 C22 C18 -172.60(17) . . . . ?
Cr2 C21 C22 C18 67.44(13) . . . . ?
C20 C21 C22 Cr2 -64.01(13) . . . . ?
C31 C21 C22 Cr2 119.95(18) . . . . ?
C19 Cr2 C22 C18 -38.61(11) . . . . ?
C21 Cr2 C22 C18 -118.20(16) . . . . ?
Cl1 Cr2 C22 C18 -27.5(2) . . . . ?
C20 Cr2 C22 C18 -81.52(12) . . . . ?
Cl2 Cr2 C22 C18 124.06(10) . . . . ?
C19 Cr2 C22 C21 79.59(11) . . . . ?
Cl1 Cr2 C22 C21 90.72(19) . . . . ?
C20 Cr2 C22 C21 36.68(10) . . . . ?
C18 Cr2 C22 C21 118.20(16) . . . . ?
Cl2 Cr2 C22 C21 -117.74(10) . . . . ?
C22 C18 C23 C24 -14.6(2) . . . . ?
C19 C18 C23 C24 171.0(2) . . . . ?
Cr2 C18 C23 C24 -96.03(16) . . . . ?
C22 C18 C23 C26 -132.57(17) . . . . ?
C19 C18 C23 C26 53.1(3) . . . . ?
Cr2 C18 C23 C26 146.03(12) . . . . ?
C22 C18 C23 C25 101.38(19) . . . . ?
C19 C18 C23 C25 -73.0(3) . . . . ?
Cr2 C18 C23 C25 19.98(19) . . . . ?
C18 C19 C27 C29 -78.9(2) . . . . ?
C20 C19 C27 C29 92.74(19) . . . . ?
Cr2 C19 C27 C29 -178.90(13) . . . . ?
C18 C19 C27 C30 165.92(18) . . . . ?
C20 C19 C27 C30 -22.4(2) . . . . ?
Cr2 C19 C27 C30 65.9(2) . . . . ?
C18 C19 C27 C28 44.9(3) . . . . ?
C20 C19 C27 C28 -143.49(16) . . . . ?
Cr2 C19 C27 C28 -55.1(2) . . . . ?
C20 C21 C31 C34 -84.8(2) . . . . ?
C22 C21 C31 C34 90.5(2) . . . . ?
Cr2 C21 C31 C34 179.63(13) . . . . ?
C20 C21 C31 C32 154.61(19) . . . . ?
C22 C21 C31 C32 -30.2(3) . . . . ?
Cr2 C21 C31 C32 59.0(2) . . . . ?
C20 C21 C31 C33 33.2(3) . . . . ?
C22 C21 C31 C33 -151.6(2) . . . . ?
Cr2 C21 C31 C33 -62.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.051
_iucr_refine_instruction_details 
;
TITL mwal06 in P-1
CELL  0.71073  10.2638  12.3091  13.8743   89.431   88.919   89.248
ZERR     2.00   0.0004   0.0006   0.0006    0.004    0.004    0.004
LATT   1
SFAC  C    H    CL   CR
UNIT  68   116  4    4
SIZE  0.15 0.15 0.07
TEMP  -173
SHEL  999 0.78
ACTA
CONF
 
FMAP   2
PLAN   10
L.S.   4
 
OMIT     0   4   0
OMIT    -2   0   7
OMIT     1   4   0
OMIT     5  -2   1
OMIT     1  -4   1
OMIT     2  -3   6
OMIT    -3   1   5
OMIT     0   1   1
OMIT    -1   4   1
OMIT    -4   1   3
 
WGHT    0.027000
FVAR       2.29244
CR1   4    0.356391    0.270051    0.246265    11.00000    0.01805    0.01154 =
         0.01565    0.00008    0.00484   -0.00120
CR2   4    0.441919    0.516665    0.261596    11.00000    0.01775    0.01219 =
         0.01785    0.00179    0.00537    0.00014
CL1   3    0.330920    0.402542    0.366613    11.00000    0.03207    0.01442 =
         0.01840   -0.00162    0.00869   -0.00486
CL2   3    0.455684    0.386759    0.136714    11.00000    0.04670    0.01729 =
         0.02481   -0.00278    0.01937   -0.00729
C1    1    0.210600    0.137976    0.284903    11.00000    0.01404    0.01191 =
         0.01545    0.00125    0.00203   -0.00210
C2    1    0.214337    0.143567    0.181613    11.00000    0.01403    0.01203 =
         0.01585   -0.00084    0.00147   -0.00239
C3    1    0.346473    0.117256    0.156965    11.00000    0.01723    0.01428 =
         0.01519   -0.00083    0.00415   -0.00119
AFIX  43
H3    2    0.380592    0.118545    0.092842    11.00000   -1.20000
AFIX   0
C4    1    0.422275    0.088641    0.239438    11.00000    0.01471    0.00853 =
         0.02016   -0.00085    0.00130    0.00017
C5    1    0.339555    0.104152    0.317377    11.00000    0.01861    0.01169 =
         0.01310    0.00127   -0.00003   -0.00151
AFIX  43
H5    2    0.362925    0.094292    0.382842    11.00000   -1.20000
AFIX   0
C6    1    0.099098    0.147769    0.358102    11.00000    0.01368    0.01655 =
         0.01746    0.00079    0.00455   -0.00038
C7    1    0.020694    0.041895    0.355499    11.00000    0.02002    0.02242 =
         0.02392    0.00479    0.00695   -0.00064
AFIX 137
H7A   2   -0.013654    0.032253    0.290757    11.00000   -1.50000
H7B   2   -0.051775    0.045999    0.402387    11.00000   -1.50000
H7C   2    0.077672   -0.019868    0.371700    11.00000   -1.50000
AFIX   0
C8    1    0.007764    0.246141    0.341998    11.00000    0.01991    0.02196 =
         0.02071   -0.00122    0.00570    0.00415
AFIX 137
H8A   2    0.057746    0.313246    0.345343    11.00000   -1.50000
H8B   2   -0.061000    0.246690    0.391971    11.00000   -1.50000
H8C   2   -0.031623    0.241138    0.278425    11.00000   -1.50000
AFIX   0
C9    1    0.154251    0.160234    0.461309    11.00000    0.02269    0.02464 =
         0.01678    0.00308    0.00729    0.00072
AFIX 137
H9A   2    0.203016    0.094240    0.478964    11.00000   -1.50000
H9B   2    0.082072    0.171535    0.507520    11.00000   -1.50000
H9C   2    0.212325    0.222760    0.462303    11.00000   -1.50000
AFIX   0
C10   1    0.113129    0.175760    0.103487    11.00000    0.01865    0.02278 =
         0.01639    0.00025   -0.00132    0.00173
C11   1    0.083197    0.299368    0.104478    11.00000    0.03159    0.02390 =
         0.02517    0.00673   -0.00384    0.00224
AFIX 137
H11A  2    0.162239    0.339214    0.086646    11.00000   -1.50000
H11B  2    0.053628    0.320673    0.169235    11.00000   -1.50000
H11C  2    0.014779    0.316449    0.058180    11.00000   -1.50000
AFIX   0
C12   1   -0.013487    0.111371    0.111381    11.00000    0.02147    0.02904 =
         0.02024   -0.00089   -0.00468    0.00067
AFIX 137
H12A  2   -0.065497    0.125036    0.053897    11.00000   -1.50000
H12B  2   -0.063197    0.134292    0.168821    11.00000   -1.50000
H12C  2    0.007274    0.033611    0.116472    11.00000   -1.50000
AFIX   0
C13   1    0.166555    0.148643    0.003258    11.00000    0.02708    0.03621 =
         0.01594    0.00152   -0.00241   -0.00077
AFIX 137
H13A  2    0.188146    0.070945    0.000265    11.00000   -1.50000
H13B  2    0.245168    0.190962   -0.010146    11.00000   -1.50000
H13C  2    0.100715    0.166581   -0.044813    11.00000   -1.50000
AFIX   0
C14   1    0.565676    0.054562    0.242574    11.00000    0.01556    0.01609 =
         0.02249   -0.00009    0.00584    0.00145
C15   1    0.606593    0.003781    0.148255    11.00000    0.03055    0.05175 =
         0.03652   -0.00933    0.00654    0.01795
AFIX 137
H15A  2    0.553664   -0.060416    0.137092    11.00000   -1.50000
H15B  2    0.698749   -0.017760    0.150564    11.00000   -1.50000
H15C  2    0.593991    0.056475    0.095734    11.00000   -1.50000
AFIX   0
C16   1    0.591263   -0.027117    0.323413    11.00000    0.02396    0.05091 =
         0.04049    0.01643    0.00366    0.01615
AFIX 137
H16A  2    0.543326   -0.093863    0.311576    11.00000   -1.50000
H16B  2    0.562150    0.003808    0.385095    11.00000   -1.50000
H16C  2    0.684779   -0.043854    0.325587    11.00000   -1.50000
AFIX   0
C17   1    0.650620    0.153677    0.263680    11.00000    0.01761    0.03267 =
         0.08235   -0.00564    0.00082    0.00048
AFIX 137
H17A  2    0.741807    0.130199    0.269162    11.00000   -1.50000
H17B  2    0.621023    0.186916    0.324275    11.00000   -1.50000
H17C  2    0.643002    0.206892    0.211014    11.00000   -1.50000
AFIX   0
C18   1    0.390829    0.696736    0.223128    11.00000    0.01474    0.01131 =
         0.01885    0.00191    0.00183   -0.00077
C19   1    0.402400    0.685275    0.326267    11.00000    0.01559    0.01025 =
         0.01713    0.00101    0.00143   -0.00226
C20   1    0.536029    0.654350    0.347583    11.00000    0.01604    0.01401 =
         0.01845    0.00310   -0.00104   -0.00065
AFIX  43
H20   2    0.569787    0.643851    0.410325    11.00000   -1.20000
AFIX   0
C21   1    0.605925    0.642673    0.262707    11.00000    0.01740    0.01154 =
         0.02241    0.00536    0.00233   -0.00115
C22   1    0.515413    0.664937    0.186847    11.00000    0.01771    0.01309 =
         0.01797    0.00569    0.00451   -0.00138
AFIX  43
H22   2    0.536708    0.659005    0.120158    11.00000   -1.20000
AFIX   0
C23   1    0.277363    0.725707    0.154139    11.00000    0.01935    0.01997 =
         0.01626    0.00305    0.00142    0.00277
C24   1    0.328932    0.743024    0.051579    11.00000    0.02946    0.04012 =
         0.02115    0.00933    0.00253    0.00924
AFIX 137
H24A  2    0.257244    0.766305    0.010190    11.00000   -1.50000
H24B  2    0.366843    0.674851    0.027380    11.00000   -1.50000
H24C  2    0.395896    0.799060    0.051165    11.00000   -1.50000
AFIX   0
C25   1    0.178464    0.632495    0.144865    11.00000    0.02086    0.02685 =
         0.02625   -0.00334   -0.00199    0.00281
AFIX 137
H25A  2    0.107758    0.656009    0.102665    11.00000   -1.50000
H25B  2    0.142435    0.613929    0.208749    11.00000   -1.50000
H25C  2    0.222661    0.568605    0.117317    11.00000   -1.50000
AFIX   0
C26   1    0.208347    0.832352    0.182848    11.00000    0.02384    0.02136 =
         0.02497    0.00525   -0.00225    0.00545
AFIX 137
H26A  2    0.272621    0.890259    0.186624    11.00000   -1.50000
H26B  2    0.164814    0.822949    0.245795    11.00000   -1.50000
H26C  2    0.143568    0.851894    0.134442    11.00000   -1.50000
AFIX   0
C27   1    0.308557    0.711183    0.409506    11.00000    0.01661    0.01345 =
         0.01690   -0.00099    0.00277    0.00132
C28   1    0.168483    0.672484    0.392030    11.00000    0.02115    0.02178 =
         0.02111   -0.00044    0.00574    0.00088
AFIX 137
H28A  2    0.132437    0.711960    0.336722    11.00000   -1.50000
H28B  2    0.114053    0.686531    0.449465    11.00000   -1.50000
H28C  2    0.170091    0.594411    0.378815    11.00000   -1.50000
AFIX   0
C29   1    0.308563    0.834151    0.429570    11.00000    0.02862    0.01877 =
         0.02284   -0.00033    0.00335    0.00146
AFIX 137
H29A  2    0.395678    0.855649    0.449186    11.00000   -1.50000
H29B  2    0.245277    0.850728    0.481295    11.00000   -1.50000
H29C  2    0.284736    0.874241    0.370984    11.00000   -1.50000
AFIX   0
C30   1    0.357000    0.656989    0.503214    11.00000    0.02526    0.01985 =
         0.01950    0.00035    0.00566    0.00116
AFIX 137
H30A  2    0.367856    0.578636    0.493383    11.00000   -1.50000
H30B  2    0.293133    0.669873    0.555383    11.00000   -1.50000
H30C  2    0.440777    0.688038    0.520390    11.00000   -1.50000
AFIX   0
C31   1    0.751352    0.619018    0.251856    11.00000    0.01303    0.02380 =
         0.02953    0.00852    0.00425    0.00319
C32   1    0.778056    0.563034    0.155201    11.00000    0.01897    0.03391 =
         0.05450   -0.00726    0.01385   -0.00013
AFIX 137
H32A  2    0.732017    0.493819    0.154211    11.00000   -1.50000
H32B  2    0.871899    0.549550    0.146954    11.00000   -1.50000
H32C  2    0.747331    0.609929    0.102619    11.00000   -1.50000
AFIX   0
C33   1    0.803235    0.546678    0.333985    11.00000    0.01940    0.04877 =
         0.06037    0.03142    0.01006    0.01324
AFIX 137
H33A  2    0.786168    0.582295    0.395891    11.00000   -1.50000
H33B  2    0.897296    0.535162    0.324833    11.00000   -1.50000
H33C  2    0.759303    0.476481    0.333564    11.00000   -1.50000
AFIX   0
C34   1    0.822297    0.727162    0.256334    11.00000    0.01828    0.03038 =
         0.03220    0.00681    0.00411    0.00148
AFIX 137
H34A  2    0.788227    0.776903    0.207018    11.00000   -1.50000
H34B  2    0.915771    0.714872    0.244657    11.00000   -1.50000
H34C  2    0.808393    0.759068    0.320198    11.00000   -1.50000
 
HKLF    4
;

#=============================================================================
#  end of cif data for "mwal06" (compound 4-CrCl)
#=============================================================================

#=============================================================================
#  end of combined cif data
#=============================================================================
_database_code_depnum_ccdc_archive 'CCDC 987425'
