# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ACP38
_database_code_depnum_ccdc_archive 'CCDC 1402488'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_date             2012-11-23T14:06:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H17 Cl2 Cr N4, C2 H3 N '
_chemical_formula_sum            'C17 H20 Cl2 Cr N5'
_chemical_formula_weight         417.28
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   11.3556(2)
_cell_length_b                   11.7592(2)
_cell_length_c                   14.6216(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.8960(10)
_cell_angle_gamma                90
_cell_volume                     1938.34(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7018
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.4
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.900


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_number            15853
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             4424
_reflns_number_gt                3869
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0327P)²+0.8591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4424
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.056


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'


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 0.56786(2) 0.263058(19) 0.036308(17) 0.01299(7) Uani 1 1 d . . .
Cl1 Cl 0.57353(3) 0.39942(3) 0.14981(3) 0.01891(9) Uani 1 1 d . . .
Cl2 Cl 0.54885(3) 0.12502(3) -0.07921(3) 0.01942(9) Uani 1 1 d . . .
N1 N 0.41788(12) 0.33796(11) -0.03147(10) 0.0186(3) Uani 1 1 d . . .
C2 C 0.32975(15) 0.36984(13) -0.06684(12) 0.0194(3) Uani 1 1 d . . .
C3 C 0.21496(15) 0.40782(15) -0.11201(13) 0.0260(4) Uani 1 1 d . . .
H3A H 0.22 0.4195 -0.1778 0.039 Uiso 1 1 calc R . .
H3B H 0.193 0.4795 -0.0843 0.039 Uiso 1 1 calc R . .
H3C H 0.1548 0.35 -0.1043 0.039 Uiso 1 1 calc R . .
N11 N 0.70180(11) 0.34041(11) -0.01922(9) 0.0161(3) Uani 1 1 d . . .
C12 C 0.72172(15) 0.42308(13) -0.07949(11) 0.0193(3) Uani 1 1 d . . .
H12 H 0.6617 0.4664 -0.1145 0.023 Uiso 1 1 calc R . .
C13 C 0.84400(15) 0.43586(14) -0.08296(12) 0.0236(4) Uani 1 1 d . . .
H13 H 0.8808 0.4879 -0.1203 0.028 Uiso 1 1 calc R . .
C14 C 0.90108(15) 0.35769(14) -0.02111(12) 0.0224(4) Uani 1 1 d . . .
H14 H 0.9842 0.3463 -0.0079 0.027 Uiso 1 1 calc R . .
C15 C 0.81187(14) 0.29933(13) 0.01770(12) 0.0180(3) Uani 1 1 d . . .
C16 C 0.80920(14) 0.20972(13) 0.08309(11) 0.0181(3) Uani 1 1 d . . .
H16 H 0.8796 0.174 0.1109 0.022 Uiso 1 1 calc R . .
N17 N 0.70549(11) 0.18003(11) 0.10231(9) 0.0159(3) Uani 1 1 d . . .
C18 C 0.68091(14) 0.08837(13) 0.16492(12) 0.0194(3) Uani 1 1 d . . .
H18A H 0.7458 0.0821 0.2163 0.023 Uiso 1 1 calc R . .
H18B H 0.6734 0.0148 0.1318 0.023 Uiso 1 1 calc R . .
C19 C 0.56493(14) 0.11873(13) 0.20131(11) 0.0186(3) Uani 1 1 d . . .
H19A H 0.5353 0.0532 0.2343 0.022 Uiso 1 1 calc R . .
H19B H 0.5768 0.1837 0.2445 0.022 Uiso 1 1 calc R . .
N20 N 0.47819(11) 0.14954(11) 0.11969(9) 0.0157(3) Uani 1 1 d . . .
H20 H 0.468(2) 0.085(2) 0.0846(17) 0.05 Uiso 1 1 d . . .
C21 C 0.36154(14) 0.18383(13) 0.13999(11) 0.017 Uani 1 1 d . . .
C22 C 0.34627(15) 0.25611(13) 0.21289(12) 0.02 Uani 1 1 d . . .
H22 H 0.4127 0.2805 0.2539 0.023 Uiso 1 1 calc R . .
C23 C 0.23285(15) 0.29232(14) 0.22516(12) 0.0235(4) Uani 1 1 d . . .
H23 H 0.2219 0.3423 0.2745 0.028 Uiso 1 1 calc R . .
C24 C 0.13528(15) 0.25620(14) 0.16605(14) 0.0259(4) Uani 1 1 d . . .
H24 H 0.058 0.2819 0.1746 0.031 Uiso 1 1 calc R . .
C25 C 0.15080(15) 0.18263(15) 0.09467(13) 0.0264(4) Uani 1 1 d . . .
H25 H 0.0839 0.1567 0.0548 0.032 Uiso 1 1 calc R . .
C26 C 0.26366(15) 0.14652(14) 0.08110(12) 0.0215(3) Uani 1 1 d . . .
H26 H 0.2742 0.0965 0.0317 0.026 Uiso 1 1 calc R . .
N51 N 1.0436(2) 0.4397(2) 0.3604(2) 0.0804(9) Uani 1 1 d . . .
C53 C 0.83081(19) 0.36390(19) 0.31555(16) 0.0403(5) Uani 1 1 d . . .
H53A H 0.8289 0.2823 0.329 0.06 Uiso 1 1 calc R . .
H53B H 0.8069 0.3763 0.2497 0.06 Uiso 1 1 calc R . .
H53C H 0.776 0.404 0.3513 0.06 Uiso 1 1 calc R . .
C52 C 0.9501(2) 0.40690(19) 0.34022(17) 0.0432(5) Uani 1 1 d . . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N17 1.9911(13) . ?
Cr1 N11 2.0239(13) . ?
Cr1 N1 2.0623(14) . ?
Cr1 N20 2.1455(13) . ?
Cr1 Cl1 2.3030(4) . ?
Cr1 Cl2 2.3339(4) . ?
N1 C2 1.134(2) . ?
C2 C3 1.459(2) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
N11 C12 1.349(2) . ?
N11 C15 1.387(2) . ?
C12 C13 1.404(2) . ?
C12 H12 0.95 . ?
C13 C14 1.394(2) . ?
C13 H13 0.95 . ?
C14 C15 1.399(2) . ?
C14 H14 0.95 . ?
C15 C16 1.426(2) . ?
C16 N17 1.291(2) . ?
C16 H16 0.95 . ?
N17 C18 1.4626(19) . ?
C18 C19 1.521(2) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 N20 1.498(2) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
N20 C21 1.449(2) . ?
N20 H20 0.92(2) . ?
C21 C22 1.390(2) . ?
C21 C26 1.393(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.95 . ?
C23 C24 1.387(3) . ?
C23 H23 0.95 . ?
C24 C25 1.383(3) . ?
C24 H24 0.95 . ?
C25 C26 1.387(2) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N51 C52 1.134(3) . ?
C53 C52 1.451(3) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?


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
N17 Cr1 N11 80.26(5) . . ?
N17 Cr1 N1 175.66(5) . . ?
N11 Cr1 N1 103.43(5) . . ?
N17 Cr1 N20 79.51(5) . . ?
N11 Cr1 N20 159.77(5) . . ?
N1 Cr1 N20 96.77(5) . . ?
N17 Cr1 Cl1 92.28(4) . . ?
N11 Cr1 Cl1 91.08(4) . . ?
N1 Cr1 Cl1 89.94(4) . . ?
N20 Cr1 Cl1 89.88(4) . . ?
N17 Cr1 Cl2 90.50(4) . . ?
N11 Cr1 Cl2 91.77(4) . . ?
N1 Cr1 Cl2 87.13(4) . . ?
N20 Cr1 Cl2 88.26(4) . . ?
Cl1 Cr1 Cl2 176.319(17) . . ?
C2 N1 Cr1 173.35(13) . . ?
N1 C2 C3 178.44(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 N11 C15 106.92(13) . . ?
C12 N11 Cr1 141.15(11) . . ?
C15 N11 Cr1 111.88(10) . . ?
N11 C12 C13 110.18(15) . . ?
N11 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
C14 C13 C12 106.91(15) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C13 C14 C15 106.48(15) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N11 C15 C14 109.50(14) . . ?
N11 C15 C16 115.31(13) . . ?
C14 C15 C16 135.18(15) . . ?
N17 C16 C15 116.05(14) . . ?
N17 C16 H16 122 . . ?
C15 C16 H16 122 . . ?
C16 N17 C18 125.66(14) . . ?
C16 N17 Cr1 116.44(11) . . ?
C18 N17 Cr1 117.84(10) . . ?
N17 C18 C19 106.52(12) . . ?
N17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
N17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
N20 C19 C18 106.99(13) . . ?
N20 C19 H19A 110.3 . . ?
C18 C19 H19A 110.3 . . ?
N20 C19 H19B 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C21 N20 C19 115.71(13) . . ?
C21 N20 Cr1 116.82(9) . . ?
C19 N20 Cr1 106.96(9) . . ?
C21 N20 H20 107.1(15) . . ?
C19 N20 H20 105.5(15) . . ?
Cr1 N20 H20 103.5(15) . . ?
C22 C21 C26 120.19(15) . . ?
C22 C21 N20 121.90(14) . . ?
C26 C21 N20 117.84(14) . . ?
C23 C22 C21 119.31(16) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.62(16) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.80(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.21(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.85(16) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N51 C52 C53 179.2(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
N17 Cr1 N11 C12 -178.65(18) . . . . ?
N1 Cr1 N11 C12 3.67(18) . . . . ?
N20 Cr1 N11 C12 -179.09(16) . . . . ?
Cl1 Cr1 N11 C12 -86.52(17) . . . . ?
Cl2 Cr1 N11 C12 91.15(17) . . . . ?
N17 Cr1 N11 C15 -1.57(11) . . . . ?
N1 Cr1 N11 C15 -179.25(10) . . . . ?
N20 Cr1 N11 C15 -2.0(2) . . . . ?
Cl1 Cr1 N11 C15 90.56(10) . . . . ?
Cl2 Cr1 N11 C15 -91.77(10) . . . . ?
C15 N11 C12 C13 0.50(18) . . . . ?
Cr1 N11 C12 C13 177.67(13) . . . . ?
N11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 0.32(19) . . . . ?
C12 N11 C15 C14 -0.29(18) . . . . ?
Cr1 N11 C15 C14 -178.38(11) . . . . ?
C12 N11 C15 C16 -179.51(14) . . . . ?
Cr1 N11 C15 C16 2.41(17) . . . . ?
C13 C14 C15 N11 -0.02(19) . . . . ?
C13 C14 C15 C16 178.97(18) . . . . ?
N11 C15 C16 N17 -2.1(2) . . . . ?
C14 C15 C16 N17 178.94(18) . . . . ?
C15 C16 N17 C18 178.05(14) . . . . ?
C15 C16 N17 Cr1 0.72(19) . . . . ?
N11 Cr1 N17 C16 0.48(12) . . . . ?
N20 Cr1 N17 C16 -179.68(13) . . . . ?
Cl1 Cr1 N17 C16 -90.23(12) . . . . ?
Cl2 Cr1 N17 C16 92.19(12) . . . . ?
N11 Cr1 N17 C18 -177.06(12) . . . . ?
N20 Cr1 N17 C18 2.78(11) . . . . ?
Cl1 Cr1 N17 C18 92.23(11) . . . . ?
Cl2 Cr1 N17 C18 -85.35(11) . . . . ?
C16 N17 C18 C19 153.59(15) . . . . ?
Cr1 N17 C18 C19 -29.12(16) . . . . ?
N17 C18 C19 N20 48.84(16) . . . . ?
C18 C19 N20 C21 -178.75(12) . . . . ?
C18 C19 N20 Cr1 -46.65(13) . . . . ?
N17 Cr1 N20 C21 156.20(12) . . . . ?
N11 Cr1 N20 C21 156.64(14) . . . . ?
N1 Cr1 N20 C21 -26.07(12) . . . . ?
Cl1 Cr1 N20 C21 63.86(11) . . . . ?
Cl2 Cr1 N20 C21 -112.97(11) . . . . ?
N17 Cr1 N20 C19 24.71(10) . . . . ?
N11 Cr1 N20 C19 25.2(2) . . . . ?
N1 Cr1 N20 C19 -157.56(10) . . . . ?
Cl1 Cr1 N20 C19 -67.63(9) . . . . ?
Cl2 Cr1 N20 C19 115.54(9) . . . . ?
C19 N20 C21 C22 42.8(2) . . . . ?
Cr1 N20 C21 C22 -84.57(16) . . . . ?
C19 N20 C21 C26 -140.36(14) . . . . ?
Cr1 N20 C21 C26 92.31(15) . . . . ?
C26 C21 C22 C23 -1.2(2) . . . . ?
N20 C21 C22 C23 175.56(14) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
N20 C21 C26 C25 -176.23(15) . . . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ACP75
_database_code_depnum_ccdc_archive 'CCDC 1402489'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_date             2013-02-06T12:05:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H25 Cl2 Cr N4'
_chemical_formula_sum            'C19 H25 Cl2 Cr N4'
_chemical_formula_weight         432.33
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   11.1031(6)
_cell_length_b                   13.1698(7)
_cell_length_c                   17.0030(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.709(2)
_cell_angle_gamma                90
_cell_volume                     2368.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6285
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.22
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.860


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 208 29 ' '
2 0.500 0.500 1.000 209 29 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_number            18215
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5416
_reflns_number_gt                4444
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0421P)²+3.0233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5416
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.123
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.07


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'


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 0.35008(4) 0.20322(3) 0.37903(2) 0.02207(12) Uani 1 1 d . . .
Cl1 Cl 0.54891(7) 0.22297(5) 0.47328(4) 0.03055(16) Uani 1 1 d . . .
Cl2 Cl 0.14221(6) 0.19717(6) 0.29163(4) 0.03436(18) Uani 1 1 d . . .
N1 N 0.3429(2) 0.05889(17) 0.41107(14) 0.0292(5) Uani 1 1 d . . .
C11 C 0.3859(3) -0.0066(2) 0.36961(17) 0.0290(6) Uani 1 1 d . . .
H11 H 0.3872 -0.0771 0.3814 0.035 Uiso 1 1 calc R . .
C12 C 0.4304(3) 0.0313(2) 0.30648(16) 0.0264(5) Uani 1 1 d . . .
C13 C 0.4819(3) -0.0158(2) 0.25052(17) 0.0309(6) Uani 1 1 d . . .
H13 H 0.4969 -0.0863 0.2465 0.037 Uiso 1 1 calc R . .
C14 C 0.5068(3) 0.0614(2) 0.20193(17) 0.0300(6) Uani 1 1 d . . .
H14 H 0.5427 0.0531 0.1582 0.036 Uiso 1 1 calc R . .
C15 C 0.4695(2) 0.1541(2) 0.22892(15) 0.0247(5) Uani 1 1 d . . .
N16 N 0.4230(2) 0.13617(16) 0.29320(13) 0.0226(4) Uani 1 1 d . . .
C17 C 0.4767(3) 0.2583(2) 0.19319(16) 0.0282(6) Uani 1 1 d . . .
C18 C 0.3454(3) 0.3075(2) 0.16511(18) 0.0356(7) Uani 1 1 d . . .
H18A H 0.2902 0.2687 0.119 0.053 Uiso 1 1 calc R . .
H18B H 0.3527 0.3774 0.1473 0.053 Uiso 1 1 calc R . .
H18C H 0.3094 0.3079 0.2111 0.053 Uiso 1 1 calc R . .
C19 C 0.5685(3) 0.3256(2) 0.25837(19) 0.0366(7) Uani 1 1 d . . .
H19A H 0.5429 0.3269 0.3087 0.055 Uiso 1 1 calc R . .
H19B H 0.5669 0.3948 0.2368 0.055 Uiso 1 1 calc R . .
H19C H 0.6543 0.2981 0.2711 0.055 Uiso 1 1 calc R . .
C20 C 0.5276(4) 0.2499(3) 0.1191(2) 0.0457(8) Uani 1 1 d . . .
H20A H 0.6113 0.218 0.1366 0.069 Uiso 1 1 calc R . .
H20B H 0.5342 0.3179 0.0973 0.069 Uiso 1 1 calc R . .
H20C H 0.4699 0.2085 0.076 0.069 Uiso 1 1 calc R . .
C21 C 0.2884(4) 0.0328(2) 0.4765(2) 0.0446(8) Uani 1 1 d . . .
H21A H 0.3327 -0.0264 0.5083 0.054 Uiso 1 1 calc R . .
H21B H 0.1977 0.016 0.4528 0.054 Uiso 1 1 calc R . .
C22 C 0.3052(3) 0.1260(2) 0.53190(19) 0.0391(7) Uani 1 1 d . . .
H22A H 0.254 0.1191 0.5702 0.047 Uiso 1 1 calc R . .
H22B H 0.3951 0.1336 0.565 0.047 Uiso 1 1 calc R . .
N23 N 0.2628(2) 0.21644(18) 0.47748(14) 0.0293(5) Uani 1 1 d . . .
H23 H 0.180(4) 0.212(3) 0.446(2) 0.05 Uiso 1 1 d . . .
C24 C 0.2650(3) 0.3124(2) 0.51972(16) 0.0254(5) Uani 1 1 d . . .
C25 C 0.3578(3) 0.3336(2) 0.59357(17) 0.0300(6) Uani 1 1 d . . .
H25 H 0.4215 0.2852 0.6183 0.036 Uiso 1 1 calc R . .
C26 C 0.3550(3) 0.4280(2) 0.63068(19) 0.0374(7) Uani 1 1 d . . .
H26 H 0.4174 0.4434 0.6814 0.045 Uiso 1 1 calc R . .
C27 C 0.2639(3) 0.4988(2) 0.59534(19) 0.0370(7) Uani 1 1 d . . .
H27 H 0.2635 0.5626 0.6213 0.044 Uiso 1 1 calc R . .
C28 C 0.1728(3) 0.4764(2) 0.52174(18) 0.0349(6) Uani 1 1 d . . .
H28 H 0.1095 0.525 0.4968 0.042 Uiso 1 1 calc R . .
C29 C 0.1734(3) 0.3833(2) 0.48414(17) 0.0307(6) Uani 1 1 d . . .
H29 H 0.1104 0.3682 0.4336 0.037 Uiso 1 1 calc R . .
N31 N 0.3492(2) 0.35959(17) 0.36242(13) 0.0260(5) Uani 1 1 d . . .
C32 C 0.3415(2) 0.4450(2) 0.36968(15) 0.0243(5) Uani 1 1 d . . .
C33 C 0.3304(3) 0.5541(2) 0.37993(17) 0.0296(6) Uani 1 1 d . . .
H33A H 0.2459 0.5698 0.3832 0.044 Uiso 1 1 calc R . .
H33B H 0.3439 0.5896 0.3327 0.044 Uiso 1 1 calc R . .
H33C H 0.3941 0.5761 0.4308 0.044 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.986(2) . ?
Cr1 N16 2.070(2) . ?
Cr1 N31 2.078(2) . ?
Cr1 N23 2.181(2) . ?
Cr1 Cl1 2.3145(8) . ?
Cr1 Cl2 2.3356(8) . ?
N1 C11 1.293(4) . ?
N1 C21 1.459(4) . ?
C11 C12 1.403(4) . ?
C11 H11 0.95 . ?
C12 C13 1.396(4) . ?
C12 N16 1.398(3) . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.410(4) . ?
C14 H14 0.95 . ?
C15 N16 1.364(3) . ?
C15 C17 1.513(4) . ?
C17 C18 1.532(4) . ?
C17 C20 1.534(4) . ?
C17 C19 1.538(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.524(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 N23 1.493(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
N23 C24 1.450(3) . ?
N23 H23 0.92(4) . ?
C24 C29 1.377(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.399(4) . ?
C25 H25 0.95 . ?
C26 C27 1.372(4) . ?
C26 H26 0.95 . ?
C27 C28 1.381(4) . ?
C27 H27 0.95 . ?
C28 C29 1.384(4) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
N31 C32 1.138(3) . ?
C32 C33 1.456(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?


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 Cr1 N16 80.91(9) . . ?
N1 Cr1 N31 170.73(9) . . ?
N16 Cr1 N31 108.28(9) . . ?
N1 Cr1 N23 78.56(9) . . ?
N16 Cr1 N23 159.32(9) . . ?
N31 Cr1 N23 92.31(9) . . ?
N1 Cr1 Cl1 91.55(7) . . ?
N16 Cr1 Cl1 92.33(6) . . ?
N31 Cr1 Cl1 86.96(7) . . ?
N23 Cr1 Cl1 90.71(7) . . ?
N1 Cr1 Cl2 91.58(7) . . ?
N16 Cr1 Cl2 93.42(6) . . ?
N31 Cr1 Cl2 89.10(7) . . ?
N23 Cr1 Cl2 84.69(7) . . ?
Cl1 Cr1 Cl2 173.82(3) . . ?
C11 N1 C21 124.5(2) . . ?
C11 N1 Cr1 115.87(19) . . ?
C21 N1 Cr1 119.66(19) . . ?
N1 C11 C12 117.0(2) . . ?
N1 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 N16 110.2(2) . . ?
C13 C12 C11 132.6(3) . . ?
N16 C12 C11 117.3(2) . . ?
C14 C13 C12 106.1(2) . . ?
C14 C13 H13 127 . . ?
C12 C13 H13 127 . . ?
C13 C14 C15 108.0(2) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
N16 C15 C14 109.3(2) . . ?
N16 C15 C17 123.9(2) . . ?
C14 C15 C17 126.8(2) . . ?
C15 N16 C12 106.4(2) . . ?
C15 N16 Cr1 144.67(18) . . ?
C12 N16 Cr1 108.88(16) . . ?
C15 C17 C18 110.3(2) . . ?
C15 C17 C20 110.0(2) . . ?
C18 C17 C20 109.2(2) . . ?
C15 C17 C19 109.7(2) . . ?
C18 C17 C19 109.9(2) . . ?
C20 C17 C19 107.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 106.3(2) . . ?
N1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
N1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
N23 C22 C21 107.6(2) . . ?
N23 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
N23 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C24 N23 C22 115.7(2) . . ?
C24 N23 Cr1 120.36(17) . . ?
C22 N23 Cr1 106.38(17) . . ?
C24 N23 H23 102(2) . . ?
C22 N23 H23 113(2) . . ?
Cr1 N23 H23 98(2) . . ?
C29 C24 C25 120.4(3) . . ?
C29 C24 N23 118.3(2) . . ?
C25 C24 N23 121.3(3) . . ?
C24 C25 C26 118.3(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C32 N31 Cr1 164.3(2) . . ?
N31 C32 C33 179.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?


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
N16 Cr1 N1 C11 1.6(2) . . . . ?
N23 Cr1 N1 C11 179.1(2) . . . . ?
Cl1 Cr1 N1 C11 -90.5(2) . . . . ?
Cl2 Cr1 N1 C11 94.8(2) . . . . ?
N16 Cr1 N1 C21 -176.9(2) . . . . ?
N23 Cr1 N1 C21 0.5(2) . . . . ?
Cl1 Cr1 N1 C21 91.0(2) . . . . ?
Cl2 Cr1 N1 C21 -83.7(2) . . . . ?
C21 N1 C11 C12 177.5(3) . . . . ?
Cr1 N1 C11 C12 -1.0(3) . . . . ?
N1 C11 C12 C13 -179.9(3) . . . . ?
N1 C11 C12 N16 -0.7(4) . . . . ?
N16 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C14 179.2(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 N16 0.4(3) . . . . ?
C13 C14 C15 C17 -178.8(3) . . . . ?
C14 C15 N16 C12 -0.4(3) . . . . ?
C17 C15 N16 C12 178.9(2) . . . . ?
C14 C15 N16 Cr1 177.9(2) . . . . ?
C17 C15 N16 Cr1 -2.9(5) . . . . ?
C13 C12 N16 C15 0.2(3) . . . . ?
C11 C12 N16 C15 -179.1(2) . . . . ?
C13 C12 N16 Cr1 -178.72(18) . . . . ?
C11 C12 N16 Cr1 1.9(3) . . . . ?
N1 Cr1 N16 C15 179.9(3) . . . . ?
N31 Cr1 N16 C15 -1.3(3) . . . . ?
N23 Cr1 N16 C15 172.9(3) . . . . ?
Cl1 Cr1 N16 C15 -88.9(3) . . . . ?
Cl2 Cr1 N16 C15 88.9(3) . . . . ?
N1 Cr1 N16 C12 -1.82(17) . . . . ?
N31 Cr1 N16 C12 176.95(16) . . . . ?
N23 Cr1 N16 C12 -8.9(4) . . . . ?
Cl1 Cr1 N16 C12 89.38(16) . . . . ?
Cl2 Cr1 N16 C12 -92.87(16) . . . . ?
N16 C15 C17 C18 -56.8(3) . . . . ?
C14 C15 C17 C18 122.4(3) . . . . ?
N16 C15 C17 C20 -177.2(3) . . . . ?
C14 C15 C17 C20 1.9(4) . . . . ?
N16 C15 C17 C19 64.5(3) . . . . ?
C14 C15 C17 C19 -116.4(3) . . . . ?
C11 N1 C21 C22 155.3(3) . . . . ?
Cr1 N1 C21 C22 -26.3(4) . . . . ?
N1 C21 C22 N23 47.4(4) . . . . ?
C21 C22 N23 C24 176.6(3) . . . . ?
C21 C22 N23 Cr1 -46.9(3) . . . . ?
N1 Cr1 N23 C24 160.0(2) . . . . ?
N16 Cr1 N23 C24 167.1(2) . . . . ?
N31 Cr1 N23 C24 -18.5(2) . . . . ?
Cl1 Cr1 N23 C24 68.5(2) . . . . ?
Cl2 Cr1 N23 C24 -107.3(2) . . . . ?
N1 Cr1 N23 C22 25.91(19) . . . . ?
N16 Cr1 N23 C22 33.0(4) . . . . ?
N31 Cr1 N23 C22 -152.51(19) . . . . ?
Cl1 Cr1 N23 C22 -65.53(18) . . . . ?
Cl2 Cr1 N23 C22 118.61(18) . . . . ?
C22 N23 C24 C29 -146.1(3) . . . . ?
Cr1 N23 C24 C29 83.8(3) . . . . ?
C22 N23 C24 C25 34.9(4) . . . . ?
Cr1 N23 C24 C25 -95.2(3) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
N23 C24 C25 C26 179.4(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
N23 C24 C29 C28 -179.2(2) . . . . ?
C27 C28 C29 C24 -0.2(4) . . . . ?
N16 Cr1 N31 C32 -171.2(8) . . . . ?
N23 Cr1 N31 C32 10.9(8) . . . . ?
Cl1 Cr1 N31 C32 -79.7(8) . . . . ?
Cl2 Cr1 N31 C32 95.5(8) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR acp75
#----------------------------------------------------------------------------#
