  
data_bas07 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C38 H54 Cl2 Cr N3 O2' 
_chemical_formula_weight          707.74 
  
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' 
 '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' 
  
_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                    11.164(12) 
_cell_length_b                    11.976(13) 
_cell_length_c                    15.387(16) 
_cell_angle_alpha                 108.56(2) 
_cell_angle_beta                  104.16(2) 
_cell_angle_gamma                 93.04(2) 
_cell_volume                      1872(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     223(2) 
_cell_measurement_reflns_used     3404 
_cell_measurement_theta_min       2.43 
_cell_measurement_theta_max       28.13 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             yellow-red 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.256 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              754 
_exptl_absorpt_coefficient_mu     0.484 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8886 
_exptl_absorpt_correction_T_max   0.9309 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2003)' 
  
_exptl_special_details 
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. Data is 
merged, corrected for decay, and treated with 
multi-scan absorption corrections. 
; 
  
_diffrn_ambient_temperature       223(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  836.6 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         1 
_diffrn_reflns_number             10040 
_diffrn_reflns_av_R_equivalents   0.0369 
_diffrn_reflns_av_sigmaI/netI     0.0728 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.45 
_diffrn_reflns_theta_max          28.42 
_reflns_number_total              6959 
_reflns_number_gt                 4592 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'SMART (Bruker, 2002)' 
_computing_cell_refinement        'SAINT (Bruker, 2002)' 
_computing_data_reduction         SAINT 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2001)' 
_computing_publication_material   SHELXTL 
  
_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)+(0.0799P)²+0.4239P] 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          6959 
_refine_ls_number_parameters      423 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0945 
_refine_ls_R_factor_gt            0.0591 
_refine_ls_wR_factor_ref          0.1658 
_refine_ls_wR_factor_gt           0.1463 
_refine_ls_goodness_of_fit_ref    1.016 
_refine_ls_restrained_S_all       1.016 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cr1 Cr 0.78871(5) 0.33721(5) 0.11114(3) 0.03225(18) Uani 1 1 d . . . 
Cl1 Cl 0.91543(8) 0.49990(9) 0.22619(6) 0.0475(3) Uani 1 1 d . . . 
Cl2 Cl 0.74096(9) 0.43047(9) -0.00016(6) 0.0497(3) Uani 1 1 d . . . 
O1 O 0.6344(2) 0.3897(2) 0.15055(16) 0.0399(6) Uani 1 1 d . . . 
O2 O 0.9379(2) 0.2814(2) 0.06205(17) 0.0394(6) Uani 1 1 d . . . 
N1 N 0.8214(2) 0.2473(3) 0.21107(17) 0.0297(7) Uani 1 1 d . . . 
N2 N 0.6907(2) 0.1723(3) 0.02434(17) 0.0290(6) Uani 1 1 d . . . 
N3 N 0.5230(2) 0.0922(3) -0.22639(19) 0.0373(7) Uani 1 1 d . . . 
C1 C 0.8842(3) 0.2872(3) 0.3135(2) 0.0333(8) Uani 1 1 d . . . 
C2 C 0.8139(3) 0.3176(3) 0.3787(2) 0.0395(9) Uani 1 1 d . . . 
C3 C 0.8758(4) 0.3469(4) 0.4758(3) 0.0507(11) Uani 1 1 d . . . 
H3A H 0.8299 0.3677 0.5209 0.061 Uiso 1 1 calc R . . 
C4 C 1.0015(4) 0.3458(4) 0.5064(3) 0.0604(13) Uani 1 1 d . . . 
H4A H 1.0411 0.3638 0.5716 0.072 Uiso 1 1 calc R . . 
C5 C 1.0689(4) 0.3182(4) 0.4410(3) 0.0545(12) Uani 1 1 d . . . 
H5A H 1.1555 0.3192 0.4626 0.065 Uiso 1 1 calc R . . 
C6 C 1.0134(3) 0.2885(4) 0.3430(2) 0.0441(10) Uani 1 1 d . . . 
C7 C 1.0908(3) 0.2560(5) 0.2736(3) 0.0574(12) Uani 1 1 d . . . 
H7A H 1.0390 0.2544 0.2109 0.069 Uiso 1 1 calc R . . 
C8 C 1.1282(5) 0.1327(5) 0.2614(4) 0.0839(17) Uani 1 1 d . . . 
H8A H 1.0538 0.0742 0.2370 0.126 Uiso 1 1 calc R . . 
H8B H 1.1760 0.1307 0.3225 0.126 Uiso 1 1 calc R . . 
H8C H 1.1786 0.1148 0.2168 0.126 Uiso 1 1 calc R . . 
C9 C 1.2059(4) 0.3479(6) 0.3030(4) 0.0869(19) Uani 1 1 d . . . 
H9A H 1.1805 0.4253 0.3077 0.130 Uiso 1 1 calc R . . 
H9B H 1.2520 0.3256 0.2557 0.130 Uiso 1 1 calc R . . 
H9C H 1.2586 0.3513 0.3644 0.130 Uiso 1 1 calc R . . 
C10 C 0.6729(3) 0.3179(4) 0.3489(3) 0.0452(10) Uani 1 1 d . . . 
H10A H 0.6505 0.3213 0.2835 0.054 Uiso 1 1 calc R . . 
C11 C 0.6330(4) 0.4271(4) 0.4129(3) 0.0680(13) Uani 1 1 d . . . 
H11A H 0.6820 0.4985 0.4163 0.102 Uiso 1 1 calc R . . 
H11B H 0.6465 0.4227 0.4764 0.102 Uiso 1 1 calc R . . 
H11C H 0.5452 0.4293 0.3866 0.102 Uiso 1 1 calc R . . 
C12 C 0.6009(4) 0.2070(4) 0.3453(3) 0.0590(12) Uani 1 1 d . . . 
H12A H 0.6148 0.1395 0.2956 0.088 Uiso 1 1 calc R . . 
H12B H 0.5127 0.2141 0.3317 0.088 Uiso 1 1 calc R . . 
H12C H 0.6286 0.1955 0.4063 0.088 Uiso 1 1 calc R . . 
C13 C 0.7763(3) 0.1370(3) 0.1709(2) 0.0320(8) Uani 1 1 d . . . 
H13A H 0.7870 0.0857 0.2066 0.038 Uiso 1 1 calc R . . 
C14 C 0.7098(3) 0.0916(3) 0.0718(2) 0.0304(8) Uani 1 1 d . . . 
C15 C 0.6616(3) -0.0227(3) 0.0102(2) 0.0351(8) Uani 1 1 d . . . 
H15A H 0.6630 -0.0927 0.0256 0.042 Uiso 1 1 calc R . . 
C16 C 0.6105(3) -0.0140(3) -0.0793(2) 0.0366(9) Uani 1 1 d . . . 
H16A H 0.5712 -0.0772 -0.1360 0.044 Uiso 1 1 calc R . . 
C17 C 0.6285(3) 0.1051(3) -0.0688(2) 0.0307(8) Uani 1 1 d . . . 
C18 C 0.5858(3) 0.1575(3) -0.1425(2) 0.0330(8) Uani 1 1 d . . . 
H18A H 0.6048 0.2399 -0.1282 0.040 Uiso 1 1 calc R . . 
C19 C 0.4868(3) 0.1463(3) -0.2972(2) 0.0327(8) Uani 1 1 d . . . 
C20 C 0.3587(3) 0.1491(3) -0.3327(2) 0.0391(9) Uani 1 1 d . . . 
C21 C 0.3209(3) 0.1990(4) -0.4030(3) 0.0497(11) Uani 1 1 d . . . 
H21A H 0.2357 0.2028 -0.4265 0.060 Uiso 1 1 calc R . . 
C22 C 0.4067(4) 0.2429(4) -0.4384(3) 0.0515(11) Uani 1 1 d . . . 
H22A H 0.3806 0.2786 -0.4848 0.062 Uiso 1 1 calc R . . 
C23 C 0.5307(3) 0.2347(4) -0.4062(3) 0.0477(10) Uani 1 1 d . . . 
H23A H 0.5881 0.2622 -0.4331 0.057 Uiso 1 1 calc R . . 
C24 C 0.5741(3) 0.1868(3) -0.3347(2) 0.0386(9) Uani 1 1 d . . . 
C25 C 0.2651(3) 0.0988(4) -0.2943(3) 0.0474(10) Uani 1 1 d . . . 
H25A H 0.3042 0.0390 -0.2692 0.057 Uiso 1 1 calc R . . 
C26 C 0.2378(5) 0.1913(5) -0.2116(4) 0.0797(16) Uani 1 1 d . . . 
H26A H 0.3156 0.2320 -0.1643 0.119 Uiso 1 1 calc R . . 
H26B H 0.1872 0.1531 -0.1832 0.119 Uiso 1 1 calc R . . 
H26C H 0.1930 0.2485 -0.2340 0.119 Uiso 1 1 calc R . . 
C27 C 0.1445(4) 0.0331(5) -0.3709(4) 0.0844(18) Uani 1 1 d . . . 
H27A H 0.1647 -0.0244 -0.4240 0.127 Uiso 1 1 calc R . . 
H27B H 0.0985 0.0899 -0.3931 0.127 Uiso 1 1 calc R . . 
H27C H 0.0939 -0.0078 -0.3442 0.127 Uiso 1 1 calc R . . 
C28 C 0.7121(3) 0.1742(5) -0.3059(3) 0.0576(12) Uani 1 1 d . . . 
H28A H 0.7250 0.1351 -0.2572 0.069 Uiso 1 1 calc R . . 
C29 C 0.7939(4) 0.2928(6) -0.2634(4) 0.097(2) Uani 1 1 d . . . 
H29A H 0.8802 0.2812 -0.2427 0.145 Uiso 1 1 calc R . . 
H29B H 0.7692 0.3423 -0.2091 0.145 Uiso 1 1 calc R . . 
H29C H 0.7851 0.3313 -0.3108 0.145 Uiso 1 1 calc R . . 
C30 C 0.7502(5) 0.0958(6) -0.3911(4) 0.099(2) Uani 1 1 d . . . 
H30A H 0.8304 0.0718 -0.3691 0.149 Uiso 1 1 calc R . . 
H30B H 0.7563 0.1399 -0.4333 0.149 Uiso 1 1 calc R . . 
H30C H 0.6881 0.0257 -0.4253 0.149 Uiso 1 1 calc R . . 
C31 C 0.5117(3) 0.3318(4) 0.0931(3) 0.0586(12) Uani 1 1 d . . . 
H31A H 0.5012 0.2475 0.0866 0.070 Uiso 1 1 calc R . . 
H31B H 0.4948 0.3383 0.0294 0.070 Uiso 1 1 calc R . . 
C32 C 0.4280(4) 0.3985(5) 0.1476(4) 0.0780(16) Uani 1 1 d . . . 
H32A H 0.3458 0.3949 0.1047 0.094 Uiso 1 1 calc R . . 
H32B H 0.4172 0.3655 0.1963 0.094 Uiso 1 1 calc R . . 
C33 C 0.4924(5) 0.5216(5) 0.1919(4) 0.106(3) Uani 1 1 d . . . 
H33A H 0.4809 0.5579 0.2555 0.127 Uiso 1 1 calc R . . 
H33B H 0.4597 0.5696 0.1528 0.127 Uiso 1 1 calc R . . 
C34 C 0.6260(4) 0.5146(4) 0.1984(3) 0.0650(13) Uani 1 1 d . . . 
H34A H 0.6570 0.5648 0.1669 0.078 Uiso 1 1 calc R . . 
H34B H 0.6756 0.5414 0.2653 0.078 Uiso 1 1 calc R . . 
C35 C 1.0324(4) 0.3651(4) 0.0545(3) 0.0545(11) Uani 1 1 d . . . 
H35A H 0.9959 0.4332 0.0425 0.065 Uiso 1 1 calc R . . 
H35B H 1.1013 0.3943 0.1132 0.065 Uiso 1 1 calc R . . 
C36 C 1.0766(5) 0.2965(5) -0.0263(4) 0.0847(18) Uani 1 1 d . . . 
H36A H 1.0298 0.3067 -0.0855 0.102 Uiso 1 1 calc R . . 
H36B H 1.1656 0.3219 -0.0153 0.102 Uiso 1 1 calc R . . 
C37 C 1.0546(6) 0.1730(6) -0.0316(6) 0.110(2) Uani 1 1 d . . . 
H37A H 1.0381 0.1189 -0.0976 0.132 Uiso 1 1 calc R . . 
H37B H 1.1272 0.1527 0.0080 0.132 Uiso 1 1 calc R . . 
C38 C 0.9469(4) 0.1644(4) 0.0035(4) 0.0652(13) Uani 1 1 d . . . 
H38A H 0.8712 0.1329 -0.0500 0.078 Uiso 1 1 calc R . . 
H38B H 0.9564 0.1109 0.0407 0.078 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 O1 2.028(3) . ? 
Cr1 O2 2.050(3) . ? 
Cr1 N2 2.064(3) . ? 
Cr1 N1 2.116(3) . ? 
Cr1 Cl1 2.284(2) . ? 
Cr1 Cl2 2.302(2) . ? 
O1 C31 1.434(4) . ? 
O1 C34 1.462(5) . ? 
O2 C38 1.429(5) . ? 
O2 C35 1.468(4) . ? 
N1 C13 1.280(4) . ? 
N1 C1 1.465(4) . ? 
N2 C17 1.379(4) . ? 
N2 C14 1.381(4) . ? 
N3 C18 1.275(4) . ? 
N3 C19 1.426(4) . ? 
C1 C2 1.392(5) . ? 
C1 C6 1.401(5) . ? 
C2 C3 1.403(5) . ? 
C2 C10 1.529(5) . ? 
C3 C4 1.369(6) . ? 
C3 H3A 0.9400 . ? 
C4 C5 1.369(6) . ? 
C4 H4A 0.9400 . ? 
C5 C6 1.400(5) . ? 
C5 H5A 0.9400 . ? 
C6 C7 1.504(6) . ? 
C7 C8 1.522(7) . ? 
C7 C9 1.521(6) . ? 
C7 H7A 0.9900 . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C8 H8C 0.9700 . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C9 H9C 0.9700 . ? 
C10 C12 1.493(6) . ? 
C10 C11 1.528(6) . ? 
C10 H10A 0.9900 . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C11 H11C 0.9700 . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C12 H12C 0.9700 . ? 
C13 C14 1.430(4) . ? 
C13 H13A 0.9400 . ? 
C14 C15 1.382(5) . ? 
C15 C16 1.395(4) . ? 
C15 H15A 0.9400 . ? 
C16 C17 1.381(5) . ? 
C16 H16A 0.9400 . ? 
C17 C18 1.459(4) . ? 
C18 H18A 0.9400 . ? 
C19 C24 1.386(5) . ? 
C19 C20 1.408(5) . ? 
C20 C21 1.386(5) . ? 
C20 C25 1.504(5) . ? 
C21 C22 1.369(6) . ? 
C21 H21A 0.9400 . ? 
C22 C23 1.372(5) . ? 
C22 H22A 0.9400 . ? 
C23 C24 1.394(5) . ? 
C23 H23A 0.9400 . ? 
C24 C28 1.524(5) . ? 
C25 C26 1.506(6) . ? 
C25 C27 1.531(5) . ? 
C25 H25A 0.9900 . ? 
C26 H26A 0.9700 . ? 
C26 H26B 0.9700 . ? 
C26 H26C 0.9700 . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C27 H27C 0.9700 . ? 
C28 C29 1.503(7) . ? 
C28 C30 1.521(7) . ? 
C28 H28A 0.9900 . ? 
C29 H29A 0.9700 . ? 
C29 H29B 0.9700 . ? 
C29 H29C 0.9700 . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
C30 H30C 0.9700 . ? 
C31 C32 1.501(6) . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C32 C33 1.471(7) . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C33 C34 1.479(7) . ? 
C33 H33A 0.9800 . ? 
C33 H33B 0.9800 . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C35 C36 1.468(7) . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C36 C37 1.460(8) . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C37 C38 1.445(6) . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Cr1 O2 176.20(9) . . ? 
O1 Cr1 N2 90.87(12) . . ? 
O2 Cr1 N2 86.94(12) . . ? 
O1 Cr1 N1 89.87(11) . . ? 
O2 Cr1 N1 92.86(11) . . ? 
N2 Cr1 N1 80.93(13) . . ? 
O1 Cr1 Cl1 92.50(10) . . ? 
O2 Cr1 Cl1 90.24(10) . . ? 
N2 Cr1 Cl1 168.66(8) . . ? 
N1 Cr1 Cl1 88.25(11) . . ? 
O1 Cr1 Cl2 87.71(9) . . ? 
O2 Cr1 Cl2 89.46(9) . . ? 
N2 Cr1 Cl2 96.78(11) . . ? 
N1 Cr1 Cl2 176.64(7) . . ? 
Cl1 Cr1 Cl2 94.17(9) . . ? 
C31 O1 C34 107.9(3) . . ? 
C31 O1 Cr1 121.3(3) . . ? 
C34 O1 Cr1 122.1(2) . . ? 
C38 O2 C35 108.0(3) . . ? 
C38 O2 Cr1 127.1(2) . . ? 
C35 O2 Cr1 121.8(3) . . ? 
C13 N1 C1 116.6(3) . . ? 
C13 N1 Cr1 110.8(2) . . ? 
C1 N1 Cr1 132.6(2) . . ? 
C17 N2 C14 105.2(3) . . ? 
C17 N2 Cr1 143.5(2) . . ? 
C14 N2 Cr1 110.1(2) . . ? 
C18 N3 C19 118.6(3) . . ? 
C2 C1 C6 121.6(3) . . ? 
C2 C1 N1 119.6(3) . . ? 
C6 C1 N1 118.8(3) . . ? 
C1 C2 C3 118.1(3) . . ? 
C1 C2 C10 122.9(3) . . ? 
C3 C2 C10 119.0(3) . . ? 
C4 C3 C2 121.5(4) . . ? 
C4 C3 H3A 119.3 . . ? 
C2 C3 H3A 119.3 . . ? 
C5 C4 C3 119.3(3) . . ? 
C5 C4 H4A 120.3 . . ? 
C3 C4 H4A 120.3 . . ? 
C4 C5 C6 122.3(4) . . ? 
C4 C5 H5A 118.9 . . ? 
C6 C5 H5A 118.9 . . ? 
C5 C6 C1 117.2(4) . . ? 
C5 C6 C7 120.4(3) . . ? 
C1 C6 C7 122.3(3) . . ? 
C6 C7 C8 111.4(4) . . ? 
C6 C7 C9 111.7(4) . . ? 
C8 C7 C9 110.3(4) . . ? 
C6 C7 H7A 107.7 . . ? 
C8 C7 H7A 107.7 . . ? 
C9 C7 H7A 107.7 . . ? 
C7 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C12 C10 C11 110.1(4) . . ? 
C12 C10 C2 112.4(3) . . ? 
C11 C10 C2 112.2(3) . . ? 
C12 C10 H10A 107.3 . . ? 
C11 C10 H10A 107.3 . . ? 
C2 C10 H10A 107.3 . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C10 C12 H12A 109.5 . . ? 
C10 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
C10 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
N1 C13 C14 120.2(3) . . ? 
N1 C13 H13A 119.9 . . ? 
C14 C13 H13A 119.9 . . ? 
N2 C14 C15 110.7(3) . . ? 
N2 C14 C13 117.4(3) . . ? 
C15 C14 C13 131.9(3) . . ? 
C14 C15 C16 106.5(3) . . ? 
C14 C15 H15A 126.7 . . ? 
C16 C15 H15A 126.7 . . ? 
C17 C16 C15 107.0(3) . . ? 
C17 C16 H16A 126.5 . . ? 
C15 C16 H16A 126.5 . . ? 
C16 C17 N2 110.5(3) . . ? 
C16 C17 C18 126.6(3) . . ? 
N2 C17 C18 122.9(3) . . ? 
N3 C18 C17 120.4(3) . . ? 
N3 C18 H18A 119.8 . . ? 
C17 C18 H18A 119.8 . . ? 
C24 C19 C20 121.2(3) . . ? 
C24 C19 N3 121.0(3) . . ? 
C20 C19 N3 117.7(3) . . ? 
C21 C20 C19 118.8(3) . . ? 
C21 C20 C25 121.0(3) . . ? 
C19 C20 C25 120.2(3) . . ? 
C22 C21 C20 120.5(3) . . ? 
C22 C21 H21A 119.8 . . ? 
C20 C21 H21A 119.8 . . ? 
C21 C22 C23 120.1(4) . . ? 
C21 C22 H22A 120.0 . . ? 
C23 C22 H22A 120.0 . . ? 
C22 C23 C24 121.9(4) . . ? 
C22 C23 H23A 119.1 . . ? 
C24 C23 H23A 119.1 . . ? 
C19 C24 C23 117.5(3) . . ? 
C19 C24 C28 123.1(3) . . ? 
C23 C24 C28 119.2(3) . . ? 
C20 C25 C26 112.3(4) . . ? 
C20 C25 C27 113.4(3) . . ? 
C26 C25 C27 111.1(4) . . ? 
C20 C25 H25A 106.5 . . ? 
C26 C25 H25A 106.5 . . ? 
C27 C25 H25A 106.5 . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C29 C28 C24 112.0(4) . . ? 
C29 C28 C30 109.9(4) . . ? 
C24 C28 C30 110.5(4) . . ? 
C29 C28 H28A 108.1 . . ? 
C24 C28 H28A 108.1 . . ? 
C30 C28 H28A 108.1 . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C28 C30 H30A 109.5 . . ? 
C28 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C28 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O1 C31 C32 103.4(4) . . ? 
O1 C31 H31A 111.1 . . ? 
C32 C31 H31A 111.1 . . ? 
O1 C31 H31B 111.1 . . ? 
C32 C31 H31B 111.1 . . ? 
H31A C31 H31B 109.1 . . ? 
C33 C32 C31 104.7(4) . . ? 
C33 C32 H32A 110.8 . . ? 
C31 C32 H32A 110.8 . . ? 
C33 C32 H32B 110.8 . . ? 
C31 C32 H32B 110.8 . . ? 
H32A C32 H32B 108.9 . . ? 
C32 C33 C34 106.3(4) . . ? 
C32 C33 H33A 110.5 . . ? 
C34 C33 H33A 110.5 . . ? 
C32 C33 H33B 110.5 . . ? 
C34 C33 H33B 110.5 . . ? 
H33A C33 H33B 108.7 . . ? 
O1 C34 C33 106.3(4) . . ? 
O1 C34 H34A 110.5 . . ? 
C33 C34 H34A 110.5 . . ? 
O1 C34 H34B 110.5 . . ? 
C33 C34 H34B 110.5 . . ? 
H34A C34 H34B 108.7 . . ? 
C36 C35 O2 105.1(4) . . ? 
C36 C35 H35A 110.7 . . ? 
O2 C35 H35A 110.7 . . ? 
C36 C35 H35B 110.7 . . ? 
O2 C35 H35B 110.7 . . ? 
H35A C35 H35B 108.8 . . ? 
C37 C36 C35 104.9(4) . . ? 
C37 C36 H36A 110.8 . . ? 
C35 C36 H36A 110.8 . . ? 
C37 C36 H36B 110.8 . . ? 
C35 C36 H36B 110.8 . . ? 
H36A C36 H36B 108.8 . . ? 
C38 C37 C36 105.6(5) . . ? 
C38 C37 H37A 110.6 . . ? 
C36 C37 H37A 110.6 . . ? 
C38 C37 H37B 110.6 . . ? 
C36 C37 H37B 110.6 . . ? 
H37A C37 H37B 108.8 . . ? 
O2 C38 C37 107.4(4) . . ? 
O2 C38 H38A 110.2 . . ? 
C37 C38 H38A 110.2 . . ? 
O2 C38 H38B 110.2 . . ? 
C37 C38 H38B 110.2 . . ? 
H38A C38 H38B 108.5 . . ? 
  
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 
O2 Cr1 O1 C31 33.4(17) . . . . ? 
N2 Cr1 O1 C31 -21.4(3) . . . . ? 
N1 Cr1 O1 C31 -102.3(3) . . . . ? 
Cl1 Cr1 O1 C31 169.5(3) . . . . ? 
Cl2 Cr1 O1 C31 75.4(3) . . . . ? 
O2 Cr1 O1 C34 -110.4(15) . . . . ? 
N2 Cr1 O1 C34 -165.2(3) . . . . ? 
N1 Cr1 O1 C34 113.9(3) . . . . ? 
Cl1 Cr1 O1 C34 25.7(3) . . . . ? 
Cl2 Cr1 O1 C34 -68.4(3) . . . . ? 
O1 Cr1 O2 C38 -62.6(16) . . . . ? 
N2 Cr1 O2 C38 -7.7(3) . . . . ? 
N1 Cr1 O2 C38 73.0(3) . . . . ? 
Cl1 Cr1 O2 C38 161.3(3) . . . . ? 
Cl2 Cr1 O2 C38 -104.5(3) . . . . ? 
O1 Cr1 O2 C35 95.1(16) . . . . ? 
N2 Cr1 O2 C35 150.0(3) . . . . ? 
N1 Cr1 O2 C35 -129.2(3) . . . . ? 
Cl1 Cr1 O2 C35 -41.0(2) . . . . ? 
Cl2 Cr1 O2 C35 53.2(2) . . . . ? 
O1 Cr1 N1 C13 96.0(2) . . . . ? 
O2 Cr1 N1 C13 -81.4(2) . . . . ? 
N2 Cr1 N1 C13 5.1(2) . . . . ? 
Cl1 Cr1 N1 C13 -171.5(2) . . . . ? 
Cl2 Cr1 N1 C13 52.2(16) . . . . ? 
O1 Cr1 N1 C1 -84.3(3) . . . . ? 
O2 Cr1 N1 C1 98.3(3) . . . . ? 
N2 Cr1 N1 C1 -175.2(3) . . . . ? 
Cl1 Cr1 N1 C1 8.2(3) . . . . ? 
Cl2 Cr1 N1 C1 -128.1(14) . . . . ? 
O1 Cr1 N2 C17 98.7(4) . . . . ? 
O2 Cr1 N2 C17 -78.1(4) . . . . ? 
N1 Cr1 N2 C17 -171.5(4) . . . . ? 
Cl1 Cr1 N2 C17 -154.0(3) . . . . ? 
Cl2 Cr1 N2 C17 11.0(4) . . . . ? 
O1 Cr1 N2 C14 -96.4(2) . . . . ? 
O2 Cr1 N2 C14 86.7(2) . . . . ? 
N1 Cr1 N2 C14 -6.7(2) . . . . ? 
Cl1 Cr1 N2 C14 10.9(6) . . . . ? 
Cl2 Cr1 N2 C14 175.8(2) . . . . ? 
C13 N1 C1 C2 -84.2(4) . . . . ? 
Cr1 N1 C1 C2 96.1(4) . . . . ? 
C13 N1 C1 C6 92.9(4) . . . . ? 
Cr1 N1 C1 C6 -86.8(4) . . . . ? 
C6 C1 C2 C3 -1.7(6) . . . . ? 
N1 C1 C2 C3 175.3(3) . . . . ? 
C6 C1 C2 C10 179.6(4) . . . . ? 
N1 C1 C2 C10 -3.3(5) . . . . ? 
C1 C2 C3 C4 0.0(6) . . . . ? 
C10 C2 C3 C4 178.7(4) . . . . ? 
C2 C3 C4 C5 1.5(7) . . . . ? 
C3 C4 C5 C6 -1.3(7) . . . . ? 
C4 C5 C6 C1 -0.4(6) . . . . ? 
C4 C5 C6 C7 -178.6(4) . . . . ? 
C2 C1 C6 C5 1.9(6) . . . . ? 
N1 C1 C6 C5 -175.2(4) . . . . ? 
C2 C1 C6 C7 -179.9(4) . . . . ? 
N1 C1 C6 C7 3.0(6) . . . . ? 
C5 C6 C7 C8 73.4(5) . . . . ? 
C1 C6 C7 C8 -104.7(4) . . . . ? 
C5 C6 C7 C9 -50.5(6) . . . . ? 
C1 C6 C7 C9 131.4(4) . . . . ? 
C1 C2 C10 C12 98.5(4) . . . . ? 
C3 C2 C10 C12 -80.2(5) . . . . ? 
C1 C2 C10 C11 -136.9(4) . . . . ? 
C3 C2 C10 C11 44.5(5) . . . . ? 
C1 N1 C13 C14 177.8(3) . . . . ? 
Cr1 N1 C13 C14 -2.4(4) . . . . ? 
C17 N2 C14 C15 0.4(4) . . . . ? 
Cr1 N2 C14 C15 -170.4(2) . . . . ? 
C17 N2 C14 C13 178.4(3) . . . . ? 
Cr1 N2 C14 C13 7.7(3) . . . . ? 
N1 C13 C14 N2 -3.6(5) . . . . ? 
N1 C13 C14 C15 173.9(4) . . . . ? 
N2 C14 C15 C16 0.1(4) . . . . ? 
C13 C14 C15 C16 -177.6(3) . . . . ? 
C14 C15 C16 C17 -0.4(4) . . . . ? 
C15 C16 C17 N2 0.7(4) . . . . ? 
C15 C16 C17 C18 -177.3(3) . . . . ? 
C14 N2 C17 C16 -0.6(4) . . . . ? 
Cr1 N2 C17 C16 164.6(3) . . . . ? 
C14 N2 C17 C18 177.4(3) . . . . ? 
Cr1 N2 C17 C18 -17.3(6) . . . . ? 
C19 N3 C18 C17 -177.8(3) . . . . ? 
C16 C17 C18 N3 1.4(5) . . . . ? 
N2 C17 C18 N3 -176.3(3) . . . . ? 
C18 N3 C19 C24 71.1(5) . . . . ? 
C18 N3 C19 C20 -113.5(4) . . . . ? 
C24 C19 C20 C21 -3.3(6) . . . . ? 
N3 C19 C20 C21 -178.7(4) . . . . ? 
C24 C19 C20 C25 176.8(4) . . . . ? 
N3 C19 C20 C25 1.5(5) . . . . ? 
C19 C20 C21 C22 1.2(6) . . . . ? 
C25 C20 C21 C22 -179.0(4) . . . . ? 
C20 C21 C22 C23 1.8(7) . . . . ? 
C21 C22 C23 C24 -2.7(7) . . . . ? 
C20 C19 C24 C23 2.5(6) . . . . ? 
N3 C19 C24 C23 177.7(3) . . . . ? 
C20 C19 C24 C28 -173.6(4) . . . . ? 
N3 C19 C24 C28 1.6(6) . . . . ? 
C22 C23 C24 C19 0.5(6) . . . . ? 
C22 C23 C24 C28 176.7(4) . . . . ? 
C21 C20 C25 C26 -88.4(5) . . . . ? 
C19 C20 C25 C26 91.4(5) . . . . ? 
C21 C20 C25 C27 38.5(6) . . . . ? 
C19 C20 C25 C27 -141.6(4) . . . . ? 
C19 C24 C28 C29 -120.1(5) . . . . ? 
C23 C24 C28 C29 63.9(5) . . . . ? 
C19 C24 C28 C30 117.0(5) . . . . ? 
C23 C24 C28 C30 -58.9(6) . . . . ? 
C34 O1 C31 C32 -31.3(5) . . . . ? 
Cr1 O1 C31 C32 -179.6(3) . . . . ? 
O1 C31 C32 C33 33.7(5) . . . . ? 
C31 C32 C33 C34 -23.6(6) . . . . ? 
C31 O1 C34 C33 17.0(5) . . . . ? 
Cr1 O1 C34 C33 165.0(3) . . . . ? 
C32 C33 C34 O1 4.8(6) . . . . ? 
C38 O2 C35 C36 12.4(5) . . . . ? 
Cr1 O2 C35 C36 -149.1(3) . . . . ? 
O2 C35 C36 C37 -26.0(6) . . . . ? 
C35 C36 C37 C38 30.2(7) . . . . ? 
C35 O2 C38 C37 6.4(6) . . . . ? 
Cr1 O2 C38 C37 166.6(4) . . . . ? 
C36 C37 C38 O2 -22.8(7) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.738 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.855 
_refine_diff_density_max    0.540 
_refine_diff_density_min   -0.299 
_refine_diff_density_rms    0.065 
