# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_anilide
_database_code_depnum_ccdc_archive 'CCDC 1428950'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H34 Cr N4'
_chemical_formula_sum            'C18 H34 Cr N4'
_chemical_formula_weight         358.49
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3075(7)
_cell_length_b                   17.5868(11)
_cell_length_c                   20.9080(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4157.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.9365.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2557
_reflns_number_total             3820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+3.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C13(H13), C16(H16), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C4(H4)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C),
 C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.30416(4) 0.21593(3) 0.62218(2) 0.03082(18) Uani 1 1 d . . . . .
N1 N 0.2269(2) 0.15127(15) 0.68149(12) 0.0343(6) Uani 1 1 d . . . . .
H1 H 0.2695 0.1420 0.7158 0.041 Uiso 1 1 calc R . . . .
N2 N 0.3840(2) 0.29195(14) 0.66194(12) 0.0336(6) Uani 1 1 d . . . . .
N3 N 0.3862(2) 0.15950(14) 0.56400(12) 0.0360(6) Uani 1 1 d . . . . .
C1 C 0.1180(3) 0.11560(17) 0.68248(15) 0.0341(7) Uani 1 1 d . . . . .
C7 C 0.4779(3) 0.26668(19) 0.70627(16) 0.0381(8) Uani 1 1 d . . . . .
H7 H 0.4742 0.2099 0.7073 0.046 Uiso 1 1 calc R . . . .
C2 C 0.0422(3) 0.11766(19) 0.62941(17) 0.0436(8) Uani 1 1 d . . . . .
H2 H 0.0660 0.1447 0.5922 0.052 Uiso 1 1 calc R . . . .
N4 N 0.2079(2) 0.25559(17) 0.58201(13) 0.0412(7) Uani 1 1 d . . . . .
C9 C 0.6015(3) 0.2872(2) 0.68374(19) 0.0539(10) Uani 1 1 d . . . . .
H9A H 0.6125 0.2697 0.6397 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.6601 0.2628 0.7115 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.6118 0.3425 0.6855 0.081 Uiso 1 1 calc GR . . . .
C3 C -0.0655(3) 0.0815(2) 0.62987(19) 0.0540(10) Uani 1 1 d . . . . .
H3 H -0.1151 0.0845 0.5933 0.065 Uiso 1 1 calc R . . . .
C5 C -0.0296(3) 0.0380(2) 0.73576(19) 0.0498(9) Uani 1 1 d . . . . .
H5 H -0.0542 0.0106 0.7726 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3921(4) 0.3992(2) 0.58462(18) 0.0584(10) Uani 1 1 d . . . . .
H12A H 0.4651 0.3763 0.5682 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.3978 0.4547 0.5819 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.3249 0.3817 0.5590 0.088 Uiso 1 1 calc GR . . . .
C11 C 0.2568(3) 0.4042(2) 0.6806(2) 0.0580(10) Uani 1 1 d . . . . .
H11A H 0.1918 0.3834 0.6550 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.2549 0.4598 0.6787 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.2480 0.3877 0.7252 0.087 Uiso 1 1 calc GR . . . .
C6 C 0.0788(3) 0.07453(18) 0.73586(16) 0.0424(8) Uani 1 1 d . . . . .
H6 H 0.1276 0.0717 0.7728 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4826(3) 0.1127(2) 0.59023(17) 0.0454(9) Uani 1 1 d . . . . .
H13 H 0.4897 0.1260 0.6366 0.055 Uiso 1 1 calc R . . . .
C4 C -0.1025(3) 0.0409(2) 0.6828(2) 0.0547(10) Uani 1 1 d . . . . .
H4 H -0.1766 0.0154 0.6828 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4548(3) 0.2937(2) 0.77438(16) 0.0498(9) Uani 1 1 d . . . . .
H8A H 0.4568 0.3494 0.7757 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.5158 0.2732 0.8029 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.3769 0.2758 0.7884 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.3889(4) 0.2284(3) 0.46103(18) 0.0660(12) Uani 1 1 d . . . . .
H18A H 0.3293 0.2649 0.4756 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.3822 0.2217 0.4146 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.4679 0.2474 0.4715 0.099 Uiso 1 1 calc GR . . . .
C16 C 0.3691(3) 0.1526(2) 0.49399(16) 0.0503(9) Uani 1 1 d . . . . .
H16 H 0.4297 0.1162 0.4774 0.060 Uiso 1 1 calc R . . . .
C10 C 0.3742(3) 0.37563(18) 0.65439(17) 0.0423(8) Uani 1 1 d . . . . .
H10 H 0.4388 0.3995 0.6802 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6028(3) 0.1284(2) 0.5599(2) 0.0628(11) Uani 1 1 d . . . . .
H15A H 0.6027 0.1101 0.5156 0.094 Uiso 1 1 calc GR . . . .
H15B H 0.6645 0.1019 0.5842 0.094 Uiso 1 1 calc GR . . . .
H15C H 0.6183 0.1832 0.5604 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.4490(4) 0.0282(2) 0.5870(2) 0.0707(13) Uani 1 1 d . . . . .
H14A H 0.3726 0.0205 0.6082 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.5097 -0.0021 0.6087 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.4433 0.0124 0.5422 0.106 Uiso 1 1 calc GR . . . .
C17 C 0.2471(4) 0.1202(3) 0.4783(2) 0.0780(14) Uani 1 1 d . . . . .
H17A H 0.2350 0.0729 0.5021 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.2419 0.1099 0.4323 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.1861 0.1571 0.4904 0.117 Uiso 1 1 calc GR . . . .


_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 1.896(3) . ?
Cr1 N2 1.815(2) . ?
Cr1 N3 1.824(3) . ?
Cr1 N4 1.542(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.381(4) . ?
N2 C7 1.478(4) . ?
N2 C10 1.484(4) . ?
N3 C13 1.472(4) . ?
N3 C16 1.481(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.401(4) . ?
C7 H7 1.0000 . ?
C7 C9 1.519(5) . ?
C7 C8 1.524(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C5 C4 1.382(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.530(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.522(5) . ?
C6 H6 0.9500 . ?
C13 H13 1.0000 . ?
C13 C15 1.525(5) . ?
C13 C14 1.534(5) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.516(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.529(5) . ?
C10 H10 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
N2 Cr1 N1 111.82(11) . . ?
N2 Cr1 N3 116.96(11) . . ?
N3 Cr1 N1 110.15(11) . . ?
N4 Cr1 N1 107.59(13) . . ?
N4 Cr1 N2 105.52(14) . . ?
N4 Cr1 N3 104.00(14) . . ?
Cr1 N1 H1 113.1 . . ?
C1 N1 Cr1 133.9(2) . . ?
C1 N1 H1 113.1 . . ?
C7 N2 Cr1 115.04(19) . . ?
C7 N2 C10 114.8(2) . . ?
C10 N2 Cr1 130.1(2) . . ?
C13 N3 Cr1 115.6(2) . . ?
C13 N3 C16 114.8(3) . . ?
C16 N3 Cr1 129.6(2) . . ?
N1 C1 C2 121.4(3) . . ?
N1 C1 C6 121.8(3) . . ?
C6 C1 C2 116.8(3) . . ?
N2 C7 H7 106.5 . . ?
N2 C7 C9 113.3(3) . . ?
N2 C7 C8 111.7(3) . . ?
C9 C7 H7 106.5 . . ?
C9 C7 C8 111.9(3) . . ?
C8 C7 H7 106.5 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
N3 C13 H13 106.8 . . ?
N3 C13 C15 113.8(3) . . ?
N3 C13 C14 110.0(3) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 112.2(3) . . ?
C14 C13 H13 106.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
N3 C16 C18 111.0(3) . . ?
N3 C16 H16 107.8 . . ?
N3 C16 C17 111.1(3) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 111.3(3) . . ?
C17 C16 H16 107.8 . . ?
N2 C10 C12 111.1(3) . . ?
N2 C10 C11 110.7(3) . . ?
N2 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 C12 111.7(3) . . ?
C11 C10 H10 107.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cr1 N1 C1 C2 6.2(5) . . . . ?
Cr1 N1 C1 C6 -175.0(2) . . . . ?
Cr1 N2 C7 C9 112.9(3) . . . . ?
Cr1 N2 C7 C8 -119.6(3) . . . . ?
Cr1 N2 C10 C12 -55.6(4) . . . . ?
Cr1 N2 C10 C11 69.2(4) . . . . ?
Cr1 N3 C13 C15 -123.7(3) . . . . ?
Cr1 N3 C13 C14 109.4(3) . . . . ?
Cr1 N3 C16 C18 62.8(4) . . . . ?
Cr1 N3 C16 C17 -61.5(4) . . . . ?
N1 Cr1 N2 C7 60.3(2) . . . . ?
N1 Cr1 N2 C10 -123.4(3) . . . . ?
N1 Cr1 N3 C13 -62.8(2) . . . . ?
N1 Cr1 N3 C16 116.1(3) . . . . ?
N1 C1 C2 C3 179.2(3) . . . . ?
N1 C1 C6 C5 -178.9(3) . . . . ?
N2 Cr1 N1 C1 140.1(3) . . . . ?
N2 Cr1 N3 C13 66.3(2) . . . . ?
N2 Cr1 N3 C16 -114.8(3) . . . . ?
N3 Cr1 N1 C1 -88.1(3) . . . . ?
N3 Cr1 N2 C7 -68.0(2) . . . . ?
N3 Cr1 N2 C10 108.3(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C7 N2 C10 C12 120.8(3) . . . . ?
C7 N2 C10 C11 -114.5(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
N4 Cr1 N1 C1 24.7(3) . . . . ?
N4 Cr1 N2 C7 177.0(2) . . . . ?
N4 Cr1 N2 C10 -6.7(3) . . . . ?
N4 Cr1 N3 C13 -177.8(2) . . . . ?
N4 Cr1 N3 C16 1.0(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C13 N3 C16 C18 -118.3(3) . . . . ?
C13 N3 C16 C17 117.3(4) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C16 N3 C13 C15 57.3(4) . . . . ?
C16 N3 C13 C14 -69.6(4) . . . . ?
C10 N2 C7 C9 -64.0(4) . . . . ?
C10 N2 C7 C8 63.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_CrN123
_database_code_depnum_ccdc_archive 'CCDC 1428951'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C18 H33 Cr N4), 2(C18 H36 K N2 O6), C5 H12'
_chemical_formula_sum            'C77 H150 Cr2 K2 N12 O12'
_chemical_formula_weight         1618.28
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5650(11)
_cell_length_b                   13.6133(11)
_cell_length_c                   14.3228(11)
_cell_angle_alpha                117.7400(10)
_cell_angle_beta                 103.5150(10)
_cell_angle_gamma                90.4210(10)
_cell_volume                     2255.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.277
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9430.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.132
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5988
_reflns_number_total             8312
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8312
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+1.0267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S-C2S = C2S-C3S = C3S-C4S = C4S-C5S
 1.5 with sigma of 0.001
 C1R-C2R = C2R-C3R = C3R-C4R = C4R-C5R
 1.5 with sigma of 0.001
 C9C-C1S
 -4 with sigma of 0.02
 H1SC-H17D_$1
 -2.05 with sigma of 0.002
 H1SA-H3CB_$2
 -2.05 with sigma of 0.002
 H3RA-H9CB_$3
 -2.05 with sigma of 0.002
 H4SB-H9CB_$3
 -2.05 with sigma of 0.002
 H1RC-H18D_$1
 -2.05 with sigma of 0.002
 C1S-C3S = C2S-C4S = C3S-C5S
 2.5 with sigma of 0.002
 C1R-C3R = C2R-C4R = C3R-C5R
 2.5 with sigma of 0.002
3. Rigid bond restraints
 C3S, C1S, C2S, C4S, C5S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3R, C1R, C2R, C4R, C5R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3R \\sim C1R \\sim C2R \\sim C4R \\sim C5R: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C3S \\sim C5S: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S)
\\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.05
Uanis(C2R) \\sim Ueq, Uanis(C2R) \\sim Ueq, Uanis(C3R) \\sim Ueq, Uanis(C4R)
\\sim Ueq, Uanis(C5R) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.05
Uanis(C1S) = Uanis(C1R) = Uanis(C2S) = Uanis(C2R) = Uanis(C3S) = Uanis(C3R) =
Uanis(C4S) = Uanis(C4R) = Uanis(C5S) = Uanis(C5R)
5. Same fragment restrains
{C3R, C1R, C2R, C4R, C5R} sigma for 1-2: 0.01, 1-3: 0.01
as
{C3S, C1S, C2S, C4S, C5S}
6. Others
 Fixed Sof: C3R(0.25) H3RA(0.25) H3RB(0.25) C1R(0.25) H1RA(0.25) H1RB(0.25)
 H1RC(0.25) C2R(0.25) H2RA(0.25) H2RB(0.25) C4R(0.25) H4RA(0.25) H4RB(0.25)
 C5R(0.25) H5RA(0.25) H5RB(0.25) H5RC(0.25) C3S(0.25) H3SA(0.25) H3SB(0.25)
 C1S(0.25) H1SA(0.25) H1SB(0.25) H1SC(0.25) C2S(0.25) H2SA(0.25) H2SB(0.25)
 C4S(0.25) H4SA(0.25) H4SB(0.25) C5S(0.25) H5SA(0.25) H5SB(0.25) H5SC(0.25)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16)
7.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,
 H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB),
 C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B), C13C(H13A,H13B), C14C(H14A,
 H14B), C15C(H15A,H15B), C16C(H16A,H16B), C17C(H17A,H17B), C18C(H18A,H18B),
 C3R(H3RA,H3RB), C2R(H2RA,H2RB), C4R(H4RA,H4RB), C3S(H3SA,H3SB), C2S(H2SA,H2SB),
  C4S(H4SA,H4SB)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11C,H11D,H11E), C12(H12C,H12D,H12E),
 C14(H14C,H14D,H14E), C15(H15C,H15D,H15E), C17(H17C,H17D,H17E), C18(H18C,H18D,
 H18E), C1R(H1RA,H1RB,H1RC), C5R(H5RA,H5RB,H5RC), C1S(H1SA,H1SB,H1SC), C5S(H5SA,
 H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.31833(3) 0.33631(4) 0.15707(4) 0.03209(15) Uani 1 1 d . . . . .
N4 N 0.28476(18) 0.3188(2) 0.2455(2) 0.0379(6) Uani 1 1 d . . . . .
N1 N 0.21179(18) 0.3130(2) 0.05106(19) 0.0375(6) Uani 1 1 d . . . . .
N2 N 0.38523(18) 0.48255(19) 0.21769(19) 0.0366(6) Uani 1 1 d . . . . .
N3 N 0.40703(18) 0.23158(19) 0.1069(2) 0.0365(6) Uani 1 1 d . . . . .
C1 C 0.1100(2) 0.2761(2) 0.0186(2) 0.0347(6) Uani 1 1 d . . . . .
C2 C 0.0715(2) 0.1706(3) 0.0016(2) 0.0408(7) Uani 1 1 d . . . . .
H2 H 0.1177 0.1255 0.0186 0.049 Uiso 1 1 calc R . . . .
C3 C -0.0317(3) 0.1318(3) -0.0392(2) 0.0526(9) Uani 1 1 d . . . . .
H3 H -0.0554 0.0606 -0.0499 0.063 Uiso 1 1 calc R . . . .
C4 C -0.1013(3) 0.1955(4) -0.0647(3) 0.0610(10) Uani 1 1 d . . . . .
H4 H -0.1724 0.1685 -0.0927 0.073 Uiso 1 1 calc R . . . .
C5 C -0.0652(3) 0.2988(3) -0.0486(3) 0.0568(9) Uani 1 1 d . . . . .
H5 H -0.1121 0.3430 -0.0662 0.068 Uiso 1 1 calc R . . . .
C6 C 0.0374(2) 0.3389(3) -0.0075(2) 0.0438(8) Uani 1 1 d . . . . .
H6 H 0.0599 0.4107 0.0035 0.053 Uiso 1 1 calc R . . . .
C7 C 0.4369(2) 0.5577(3) 0.3330(2) 0.0435(7) Uani 1 1 d . . . . .
H7 H 0.4664 0.6282 0.3382 0.052 Uiso 1 1 calc R . . . .
C8 C 0.3652(3) 0.5898(3) 0.4072(3) 0.0671(11) Uani 1 1 d . . . . .
H8A H 0.3078 0.6207 0.3792 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.4026 0.6461 0.4815 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.3393 0.5232 0.4085 0.101 Uiso 1 1 calc GR . . . .
C9 C 0.5255(3) 0.5070(3) 0.3733(3) 0.0514(8) Uani 1 1 d . . . . .
H9A H 0.4993 0.4366 0.3677 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.5606 0.5594 0.4498 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.5737 0.4923 0.3284 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.3741(3) 0.5329(3) 0.1451(3) 0.0523(9) Uani 1 1 d . . . . .
H10 H 0.3412 0.4714 0.0693 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3034(3) 0.6209(4) 0.1704(5) 0.0905(15) Uani 1 1 d . . . . .
H11C H 0.2391 0.5907 0.1734 0.136 Uiso 1 1 calc GR . . . .
H11D H 0.2892 0.6431 0.1131 0.136 Uiso 1 1 calc GR . . . .
H11E H 0.3357 0.6864 0.2412 0.136 Uiso 1 1 calc GR . . . .
C12 C 0.4765(3) 0.5776(4) 0.1424(3) 0.0663(11) Uani 1 1 d . . . . .
H12C H 0.5076 0.6444 0.2125 0.099 Uiso 1 1 calc GR . . . .
H12D H 0.4653 0.5970 0.0832 0.099 Uiso 1 1 calc GR . . . .
H12E H 0.5222 0.5199 0.1297 0.099 Uiso 1 1 calc GR . . . .
C13 C 0.4487(2) 0.2383(3) 0.0244(2) 0.0408(7) Uani 1 1 d . . . . .
H13 H 0.4254 0.3059 0.0201 0.049 Uiso 1 1 calc R . . . .
C14 C 0.4077(3) 0.1395(3) -0.0904(3) 0.0613(10) Uani 1 1 d . . . . .
H14C H 0.4311 0.0711 -0.0916 0.092 Uiso 1 1 calc GR . . . .
H14D H 0.4329 0.1536 -0.1425 0.092 Uiso 1 1 calc GR . . . .
H14E H 0.3328 0.1304 -0.1110 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.5651(2) 0.2589(3) 0.0582(3) 0.0538(9) Uani 1 1 d . . . . .
H15C H 0.5889 0.3282 0.1280 0.081 Uiso 1 1 calc GR . . . .
H15D H 0.5893 0.2656 0.0019 0.081 Uiso 1 1 calc GR . . . .
H15E H 0.5921 0.1960 0.0665 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.4277(2) 0.1351(3) 0.1242(3) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.4785 0.0964 0.0835 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3310(3) 0.0505(3) 0.0803(3) 0.0593(10) Uani 1 1 d . . . . .
H17C H 0.2798 0.0868 0.1187 0.089 Uiso 1 1 calc GR . . . .
H17D H 0.3483 -0.0131 0.0926 0.089 Uiso 1 1 calc DGR . . . .
H17E H 0.3033 0.0238 0.0017 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.4744(3) 0.1721(3) 0.2450(3) 0.0524(9) Uani 1 1 d . . . . .
H18C H 0.5370 0.2245 0.2722 0.079 Uiso 1 1 calc GR . . . .
H18D H 0.4908 0.1065 0.2540 0.079 Uiso 1 1 calc DGR . . . .
H18E H 0.4254 0.2091 0.2865 0.079 Uiso 1 1 calc GR . . . .
K1 K -0.00208(5) 0.73682(5) 0.47569(5) 0.03248(17) Uani 1 1 d . . . . .
O1C O -0.19809(15) 0.79780(16) 0.51450(16) 0.0379(5) Uani 1 1 d . . . . .
O2C O -0.03807(14) 0.79757(15) 0.67868(15) 0.0356(5) Uani 1 1 d . . . . .
O3C O 0.16818(17) 0.90320(17) 0.54484(18) 0.0472(5) Uani 1 1 d . . . . .
O4C O 0.01624(18) 0.83328(17) 0.34679(17) 0.0498(6) Uani 1 1 d . . . . .
O5C O 0.12645(15) 0.57560(15) 0.45800(16) 0.0369(5) Uani 1 1 d . . . . .
O6C O -0.05975(15) 0.51809(16) 0.29377(15) 0.0395(5) Uani 1 1 d . . . . .
N1C N -0.1770(2) 0.6960(2) 0.2878(2) 0.0434(6) Uani 1 1 d . . . . .
N2C N 0.17455(18) 0.77823(19) 0.6672(2) 0.0373(6) Uani 1 1 d . . . . .
C1C C -0.2575(3) 0.7599(3) 0.3288(3) 0.0531(9) Uani 1 1 d . . . . .
H1CA H -0.3202 0.7351 0.2674 0.064 Uiso 1 1 calc R . . . .
H1CB H -0.2361 0.8400 0.3548 0.064 Uiso 1 1 calc R . . . .
C2C C -0.2830(2) 0.7483(3) 0.4206(3) 0.0528(9) Uani 1 1 d . . . . .
H2CA H -0.3436 0.7858 0.4379 0.063 Uiso 1 1 calc R . . . .
H2CB H -0.2995 0.6681 0.3980 0.063 Uiso 1 1 calc R . . . .
C3C C -0.2170(2) 0.7831(3) 0.6012(2) 0.0396(7) Uani 1 1 d . . . . .
H3CA H -0.2255 0.7023 0.5792 0.048 Uiso 1 1 calc R . . . .
H3CB H -0.2809 0.8130 0.6172 0.048 Uiso 1 1 calc DR . . . .
C4C C -0.1295(2) 0.8431(3) 0.7009(2) 0.0392(7) Uani 1 1 d . . . . .
H4CA H -0.1210 0.9239 0.7229 0.047 Uiso 1 1 calc R . . . .
H4CB H -0.1435 0.8351 0.7620 0.047 Uiso 1 1 calc R . . . .
C5C C 0.0453(2) 0.8464(3) 0.7743(2) 0.0441(8) Uani 1 1 d . . . . .
H5CA H 0.0243 0.8470 0.8362 0.053 Uiso 1 1 calc R . . . .
H5CB H 0.0667 0.9248 0.7938 0.053 Uiso 1 1 calc R . . . .
C6C C 0.1331(2) 0.7799(3) 0.7536(2) 0.0430(7) Uani 1 1 d . . . . .
H6CA H 0.1888 0.8113 0.8225 0.052 Uiso 1 1 calc R . . . .
H6CB H 0.1102 0.7018 0.7338 0.052 Uiso 1 1 calc R . . . .
C7C C 0.2336(2) 0.8867(3) 0.7060(3) 0.0463(8) Uani 1 1 d . . . . .
H7CA H 0.2979 0.8952 0.7605 0.056 Uiso 1 1 calc R . . . .
H7CB H 0.1940 0.9469 0.7435 0.056 Uiso 1 1 calc R . . . .
C8C C 0.2594(2) 0.9015(3) 0.6171(3) 0.0521(9) Uani 1 1 d . . . . .
H8CA H 0.3055 0.9726 0.6494 0.062 Uiso 1 1 calc R . . . .
H8CB H 0.2954 0.8392 0.5759 0.062 Uiso 1 1 calc R . . . .
C9C C 0.1876(3) 0.9066(3) 0.4536(3) 0.0594(10) Uani 1 1 d D . . . .
H9CA H 0.2094 0.8349 0.4064 0.071 Uiso 1 1 calc R . . . .
H9CB H 0.2436 0.9676 0.4788 0.071 Uiso 1 1 calc DR . . . .
C10C C 0.0941(3) 0.9257(3) 0.3904(3) 0.0639(11) Uani 1 1 d . . . . .
H10A H 0.0703 0.9955 0.4385 0.077 Uiso 1 1 calc R . . . .
H10B H 0.1093 0.9343 0.3300 0.077 Uiso 1 1 calc R . . . .
C11C C -0.0736(3) 0.8426(3) 0.2794(3) 0.0559(9) Uani 1 1 d . . . . .
H11A H -0.0553 0.8639 0.2277 0.067 Uiso 1 1 calc R . . . .
H11B H -0.1095 0.9018 0.3252 0.067 Uiso 1 1 calc R . . . .
C12C C -0.1424(3) 0.7332(3) 0.2171(3) 0.0552(9) Uani 1 1 d . . . . .
H12A H -0.2033 0.7401 0.1677 0.066 Uiso 1 1 calc R . . . .
H12B H -0.1059 0.6751 0.1709 0.066 Uiso 1 1 calc R . . . .
C13C C 0.2398(2) 0.6884(3) 0.6343(3) 0.0432(7) Uani 1 1 d . . . . .
H13A H 0.2802 0.6867 0.7006 0.052 Uiso 1 1 calc R . . . .
H13B H 0.2884 0.7061 0.6008 0.052 Uiso 1 1 calc R . . . .
C14C C 0.1810(2) 0.5748(2) 0.5551(3) 0.0413(7) Uani 1 1 d . . . . .
H14A H 0.2285 0.5179 0.5378 0.050 Uiso 1 1 calc R . . . .
H14B H 0.1325 0.5553 0.5879 0.050 Uiso 1 1 calc R . . . .
C15C C 0.0928(2) 0.4646(2) 0.3698(3) 0.0411(7) Uani 1 1 d . . . . .
H15A H 0.0511 0.4224 0.3911 0.049 Uiso 1 1 calc R . . . .
H15B H 0.1527 0.4256 0.3529 0.049 Uiso 1 1 calc R . . . .
C16C C 0.0306(2) 0.4685(3) 0.2713(3) 0.0436(8) Uani 1 1 d . . . . .
H16A H 0.0713 0.5132 0.2517 0.052 Uiso 1 1 calc R . . . .
H16B H 0.0112 0.3917 0.2086 0.052 Uiso 1 1 calc R . . . .
C17C C -0.1313(3) 0.5026(3) 0.1965(2) 0.0492(8) Uani 1 1 d . . . . .
H17A H -0.1621 0.4230 0.1516 0.059 Uiso 1 1 calc R . . . .
H17B H -0.0959 0.5221 0.1531 0.059 Uiso 1 1 calc R . . . .
C18C C -0.2136(3) 0.5753(3) 0.2252(3) 0.0493(8) Uani 1 1 d . . . . .
H18A H -0.2650 0.5598 0.1567 0.059 Uiso 1 1 calc R . . . .
H18B H -0.2482 0.5545 0.2683 0.059 Uiso 1 1 calc R . . . .
C3R C 0.5328(10) 0.9978(13) 0.5041(8) 0.095(2) Uani 0.25 1 d D U P A -2
H3RA H 0.5912 1.0006 0.4744 0.114 Uiso 0.25 1 calc DR . P A -2
H3RB H 0.5222 0.9224 0.4970 0.114 Uiso 0.25 1 calc R . P A -2
C1R C 0.4156(12) 0.9341(17) 0.3176(9) 0.095(2) Uani 0.25 1 d D U P A -2
H1RA H 0.4600 0.8753 0.3062 0.143 Uiso 0.25 1 calc GR . P A -2
H1RB H 0.4278 0.9733 0.2780 0.143 Uiso 0.25 1 calc GR . P A -2
H1RC H 0.3439 0.9002 0.2903 0.143 Uiso 0.25 1 calc DGR . P A -2
C2R C 0.4387(11) 1.0157(13) 0.4375(10) 0.095(2) Uani 0.25 1 d D U P A -2
H2RA H 0.3796 1.0086 0.4645 0.114 Uiso 0.25 1 calc R . P A -2
H2RB H 0.4478 1.0927 0.4481 0.114 Uiso 0.25 1 calc R . P A -2
C4R C 0.5589(12) 1.0837(11) 0.6230(9) 0.095(2) Uani 0.25 1 d D U P A -2
H4RA H 0.4950 1.0988 0.6464 0.114 Uiso 0.25 1 calc R . P A -2
H4RB H 0.5912 1.1544 0.6326 0.114 Uiso 0.25 1 calc R . P A -2
C5R C 0.6299(13) 1.0472(14) 0.6947(10) 0.095(2) Uani 0.25 1 d D U P A -2
H5RA H 0.7009 1.0716 0.7026 0.143 Uiso 0.25 1 calc GR . P A -2
H5RB H 0.6186 0.9654 0.6615 0.143 Uiso 0.25 1 calc GR . P A -2
H5RC H 0.6166 1.0808 0.7670 0.143 Uiso 0.25 1 calc GR . P A -2
C3S C 0.4777(13) 1.0280(10) 0.4328(8) 0.095(2) Uani 0.25 1 d D U P B -1
H3SA H 0.4098 1.0475 0.4443 0.114 Uiso 0.25 1 calc R . P B -1
H3SB H 0.5158 1.0939 0.4387 0.114 Uiso 0.25 1 calc R . P B -1
C1S C 0.3532(9) 0.8962(15) 0.2551(11) 0.095(2) Uani 0.25 1 d D U P B -1
H1SA H 0.3202 0.9627 0.2643 0.143 Uiso 0.25 1 calc DGR . P B -1
H1SB H 0.3184 0.8546 0.2812 0.143 Uiso 0.25 1 calc GR . P B -1
H1SC H 0.3492 0.8482 0.1775 0.143 Uiso 0.25 1 calc DGR . P B -1
C2S C 0.4633(9) 0.9315(15) 0.3199(8) 0.095(2) Uani 0.25 1 d D U P B -1
H2SA H 0.4916 0.8671 0.3258 0.114 Uiso 0.25 1 calc R . P B -1
H2SB H 0.5024 0.9529 0.2803 0.114 Uiso 0.25 1 calc R . P B -1
C4S C 0.5345(4) 1.0030(13) 0.5209(9) 0.095(2) Uani 0.25 1 d D U P B -1
H4SA H 0.5130 0.9241 0.4996 0.114 Uiso 0.25 1 calc R . P B -1
H4SB H 0.6087 1.0117 0.5273 0.114 Uiso 0.25 1 calc DR . P B -1
C5S C 0.5163(14) 1.0779(14) 0.6302(8) 0.095(2) Uani 0.25 1 d D U P B -1
H5SA H 0.4609 1.1211 0.6212 0.143 Uiso 0.25 1 calc GR . P B -1
H5SB H 0.5789 1.1292 0.6796 0.143 Uiso 0.25 1 calc GR . P B -1
H5SC H 0.4972 1.0322 0.6612 0.143 Uiso 0.25 1 calc GR . P B -1


_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 N4 1.554(2) . ?
Cr1 N1 1.736(2) . ?
Cr1 N2 1.881(2) . ?
Cr1 N3 1.863(2) . ?
N1 C1 1.359(4) . ?
N2 C7 1.463(4) . ?
N2 C10 1.471(4) . ?
N3 C13 1.462(4) . ?
N3 C16 1.462(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.407(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.524(5) . ?
C7 C9 1.521(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.505(5) . ?
C10 C12 1.528(5) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.525(4) . ?
C13 C15 1.522(4) . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.537(4) . ?
C16 C18 1.523(4) . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
K1 O1C 2.892(2) . ?
K1 O2C 2.7940(19) . ?
K1 O3C 2.865(2) . ?
K1 O4C 2.768(2) . ?
K1 O5C 2.7687(19) . ?
K1 O6C 2.839(2) . ?
K1 N1C 2.963(3) . ?
K1 N2C 3.009(2) . ?
O1C C2C 1.418(4) . ?
O1C C3C 1.424(3) . ?
O2C C4C 1.427(3) . ?
O2C C5C 1.420(3) . ?
O3C C8C 1.423(4) . ?
O3C C9C 1.413(4) . ?
O4C C10C 1.425(4) . ?
O4C C11C 1.414(4) . ?
O5C C14C 1.420(3) . ?
O5C C15C 1.425(3) . ?
O6C C16C 1.433(4) . ?
O6C C17C 1.421(4) . ?
N1C C1C 1.461(4) . ?
N1C C12C 1.484(4) . ?
N1C C18C 1.469(4) . ?
N2C C6C 1.465(4) . ?
N2C C7C 1.464(4) . ?
N2C C13C 1.474(4) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.510(5) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.491(4) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.502(4) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.494(5) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.478(5) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.496(5) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.497(4) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.490(4) . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C17C C18C 1.499(5) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
C3R C2R 1.4998(10) . ?
C3R C4R 1.5002(10) . ?
C1R H1RA 0.9800 . ?
C1R H1RB 0.9800 . ?
C1R H1RC 0.9800 . ?
C1R C2R 1.4995(10) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C4R H4RA 0.9900 . ?
C4R H4RB 0.9900 . ?
C4R C5R 1.5002(10) . ?
C5R H5RA 0.9800 . ?
C5R H5RB 0.9800 . ?
C5R H5RC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.4998(10) . ?
C3S C4S 1.5000(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.5001(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.4997(10) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 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
N4 Cr1 N1 109.66(12) . . ?
N4 Cr1 N2 110.69(12) . . ?
N4 Cr1 N3 105.87(11) . . ?
N1 Cr1 N2 109.47(11) . . ?
N1 Cr1 N3 110.59(11) . . ?
N3 Cr1 N2 110.52(10) . . ?
C1 N1 Cr1 139.0(2) . . ?
C7 N2 Cr1 126.93(19) . . ?
C7 N2 C10 115.5(2) . . ?
C10 N2 Cr1 117.1(2) . . ?
C13 N3 Cr1 113.30(18) . . ?
C13 N3 C16 116.0(2) . . ?
C16 N3 Cr1 129.94(19) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 C6 120.8(3) . . ?
C6 C1 C2 116.4(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
N2 C7 H7 107.4 . . ?
N2 C7 C8 113.4(3) . . ?
N2 C7 C9 110.6(3) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 110.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10 106.6 . . ?
N2 C10 C11 112.3(3) . . ?
N2 C10 C12 113.1(3) . . ?
C11 C10 H10 106.6 . . ?
C11 C10 C12 111.2(3) . . ?
C12 C10 H10 106.6 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
H11C C11 H11D 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
N3 C13 H13 106.1 . . ?
N3 C13 C14 114.0(3) . . ?
N3 C13 C15 112.5(2) . . ?
C14 C13 H13 106.1 . . ?
C15 C13 H13 106.1 . . ?
C15 C13 C14 111.4(3) . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14C C14 H14D 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
H15C C15 H15D 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
N3 C16 H16 108.0 . . ?
N3 C16 C17 112.1(3) . . ?
N3 C16 C18 111.0(3) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 109.7(3) . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17C C17 H17D 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
H18C C18 H18D 109.5 . . ?
H18C C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
O1C K1 N1C 60.85(6) . . ?
O1C K1 N2C 118.82(6) . . ?
O2C K1 O1C 59.07(6) . . ?
O2C K1 O3C 99.22(6) . . ?
O2C K1 O6C 123.65(6) . . ?
O2C K1 N1C 119.04(7) . . ?
O2C K1 N2C 60.61(6) . . ?
O3C K1 O1C 121.53(6) . . ?
O3C K1 N1C 120.11(7) . . ?
O3C K1 N2C 60.15(6) . . ?
O4C K1 O1C 99.92(6) . . ?
O4C K1 O2C 139.11(6) . . ?
O4C K1 O3C 59.94(7) . . ?
O4C K1 O5C 112.71(7) . . ?
O4C K1 O6C 93.16(6) . . ?
O4C K1 N1C 61.04(7) . . ?
O4C K1 N2C 119.27(7) . . ?
O5C K1 O1C 142.72(6) . . ?
O5C K1 O2C 101.69(6) . . ?
O5C K1 O3C 91.26(6) . . ?
O5C K1 O6C 60.59(6) . . ?
O5C K1 N1C 120.17(7) . . ?
O5C K1 N2C 59.96(6) . . ?
O6C K1 O1C 101.48(6) . . ?
O6C K1 O3C 131.23(6) . . ?
O6C K1 N1C 60.62(6) . . ?
O6C K1 N2C 119.45(6) . . ?
N1C K1 N2C 179.63(7) . . ?
C2C O1C K1 115.40(17) . . ?
C2C O1C C3C 111.0(2) . . ?
C3C O1C K1 112.58(15) . . ?
C4C O2C K1 119.63(15) . . ?
C5C O2C K1 119.21(16) . . ?
C5C O2C C4C 111.3(2) . . ?
C8C O3C K1 117.52(17) . . ?
C9C O3C K1 110.46(19) . . ?
C9C O3C C8C 111.9(3) . . ?
C10C O4C K1 118.29(19) . . ?
C11C O4C K1 118.83(18) . . ?
C11C O4C C10C 112.6(3) . . ?
C14C O5C K1 118.41(16) . . ?
C14C O5C C15C 111.2(2) . . ?
C15C O5C K1 118.30(16) . . ?
C16C O6C K1 109.15(16) . . ?
C17C O6C K1 119.13(16) . . ?
C17C O6C C16C 111.5(2) . . ?
C1C N1C K1 109.18(17) . . ?
C1C N1C C12C 109.2(2) . . ?
C1C N1C C18C 111.1(3) . . ?
C12C N1C K1 109.27(19) . . ?
C18C N1C K1 108.42(17) . . ?
C18C N1C C12C 109.6(2) . . ?
C6C N2C K1 108.20(16) . . ?
C6C N2C C13C 109.5(2) . . ?
C7C N2C K1 108.42(18) . . ?
C7C N2C C6C 110.1(2) . . ?
C7C N2C C13C 110.3(2) . . ?
C13C N2C K1 110.28(17) . . ?
N1C C1C H1CA 108.7 . . ?
N1C C1C H1CB 108.7 . . ?
N1C C1C C2C 114.3(3) . . ?
H1CA C1C H1CB 107.6 . . ?
C2C C1C H1CA 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
O1C C2C C1C 109.3(3) . . ?
O1C C2C H2CA 109.8 . . ?
O1C C2C H2CB 109.8 . . ?
C1C C2C H2CA 109.8 . . ?
C1C C2C H2CB 109.8 . . ?
H2CA C2C H2CB 108.3 . . ?
O1C C3C H3CA 109.8 . . ?
O1C C3C H3CB 109.8 . . ?
O1C C3C C4C 109.6(2) . . ?
H3CA C3C H3CB 108.2 . . ?
C4C C3C H3CA 109.8 . . ?
C4C C3C H3CB 109.8 . . ?
O2C C4C C3C 109.7(2) . . ?
O2C C4C H4CA 109.7 . . ?
O2C C4C H4CB 109.7 . . ?
C3C C4C H4CA 109.7 . . ?
C3C C4C H4CB 109.7 . . ?
H4CA C4C H4CB 108.2 . . ?
O2C C5C H5CA 109.8 . . ?
O2C C5C H5CB 109.8 . . ?
O2C C5C C6C 109.4(2) . . ?
H5CA C5C H5CB 108.2 . . ?
C6C C5C H5CA 109.8 . . ?
C6C C5C H5CB 109.8 . . ?
N2C C6C C5C 114.7(2) . . ?
N2C C6C H6CA 108.6 . . ?
N2C C6C H6CB 108.6 . . ?
C5C C6C H6CA 108.6 . . ?
C5C C6C H6CB 108.6 . . ?
H6CA C6C H6CB 107.6 . . ?
N2C C7C H7CA 108.8 . . ?
N2C C7C H7CB 108.8 . . ?
N2C C7C C8C 113.8(3) . . ?
H7CA C7C H7CB 107.7 . . ?
C8C C7C H7CA 108.8 . . ?
C8C C7C H7CB 108.8 . . ?
O3C C8C C7C 109.8(3) . . ?
O3C C8C H8CA 109.7 . . ?
O3C C8C H8CB 109.7 . . ?
C7C C8C H8CA 109.7 . . ?
C7C C8C H8CB 109.7 . . ?
H8CA C8C H8CB 108.2 . . ?
O3C C9C H9CA 109.7 . . ?
O3C C9C H9CB 109.7 . . ?
O3C C9C C10C 109.8(3) . . ?
H9CA C9C H9CB 108.2 . . ?
C10C C9C H9CA 109.7 . . ?
C10C C9C H9CB 109.7 . . ?
O4C C10C C9C 109.5(3) . . ?
O4C C10C H10A 109.8 . . ?
O4C C10C H10B 109.8 . . ?
C9C C10C H10A 109.8 . . ?
C9C C10C H10B 109.8 . . ?
H10A C10C H10B 108.2 . . ?
O4C C11C H11A 109.7 . . ?
O4C C11C H11B 109.7 . . ?
O4C C11C C12C 109.8(3) . . ?
H11A C11C H11B 108.2 . . ?
C12C C11C H11A 109.7 . . ?
C12C C11C H11B 109.7 . . ?
N1C C12C C11C 113.7(3) . . ?
N1C C12C H12A 108.8 . . ?
N1C C12C H12B 108.8 . . ?
C11C C12C H12A 108.8 . . ?
C11C C12C H12B 108.8 . . ?
H12A C12C H12B 107.7 . . ?
N2C C13C H13A 108.8 . . ?
N2C C13C H13B 108.8 . . ?
N2C C13C C14C 113.6(2) . . ?
H13A C13C H13B 107.7 . . ?
C14C C13C H13A 108.8 . . ?
C14C C13C H13B 108.8 . . ?
O5C C14C C13C 109.0(2) . . ?
O5C C14C H14A 109.9 . . ?
O5C C14C H14B 109.9 . . ?
C13C C14C H14A 109.9 . . ?
C13C C14C H14B 109.9 . . ?
H14A C14C H14B 108.3 . . ?
O5C C15C H15A 109.7 . . ?
O5C C15C H15B 109.7 . . ?
O5C C15C C16C 109.7(2) . . ?
H15A C15C H15B 108.2 . . ?
C16C C15C H15A 109.7 . . ?
C16C C15C H15B 109.7 . . ?
O6C C16C C15C 109.6(2) . . ?
O6C C16C H16A 109.8 . . ?
O6C C16C H16B 109.8 . . ?
C15C C16C H16A 109.8 . . ?
C15C C16C H16B 109.8 . . ?
H16A C16C H16B 108.2 . . ?
O6C C17C H17A 109.7 . . ?
O6C C17C H17B 109.7 . . ?
O6C C17C C18C 109.7(2) . . ?
H17A C17C H17B 108.2 . . ?
C18C C17C H17A 109.7 . . ?
C18C C17C H17B 109.7 . . ?
N1C C18C C17C 114.4(3) . . ?
N1C C18C H18A 108.7 . . ?
N1C C18C H18B 108.7 . . ?
C17C C18C H18A 108.7 . . ?
C17C C18C H18B 108.7 . . ?
H18A C18C H18B 107.6 . . ?
H3RA C3R H3RB 107.8 . . ?
C2R C3R H3RA 109.1 . . ?
C2R C3R H3RB 109.1 . . ?
C2R C3R C4R 112.69(16) . . ?
C4R C3R H3RA 109.1 . . ?
C4R C3R H3RB 109.1 . . ?
H1RA C1R H1RB 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
C2R C1R H1RA 109.5 . . ?
C2R C1R H1RB 109.5 . . ?
C2R C1R H1RC 109.5 . . ?
C3R C2R H2RA 109.0 . . ?
C3R C2R H2RB 109.0 . . ?
C1R C2R C3R 112.94(16) . . ?
C1R C2R H2RA 109.0 . . ?
C1R C2R H2RB 109.0 . . ?
H2RA C2R H2RB 107.8 . . ?
C3R C4R H4RA 109.0 . . ?
C3R C4R H4RB 109.0 . . ?
C3R C4R C5R 112.73(16) . . ?
H4RA C4R H4RB 107.8 . . ?
C5R C4R H4RA 109.0 . . ?
C5R C4R H4RB 109.0 . . ?
C4R C5R H5RA 109.5 . . ?
C4R C5R H5RB 109.5 . . ?
C4R C5R H5RC 109.5 . . ?
H5RA C5R H5RB 109.5 . . ?
H5RA C5R H5RC 109.5 . . ?
H5RB C5R H5RC 109.5 . . ?
H3SA C3S H3SB 107.8 . . ?
C2S C3S H3SA 109.0 . . ?
C2S C3S H3SB 109.0 . . ?
C2S C3S C4S 112.80(16) . . ?
C4S C3S H3SA 109.0 . . ?
C4S C3S H3SB 109.0 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C3S C2S C1S 112.82(16) . . ?
C3S C2S H2SA 109.0 . . ?
C3S C2S H2SB 109.0 . . ?
C1S C2S H2SA 109.0 . . ?
C1S C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
C3S C4S H4SA 109.0 . . ?
C3S C4S H4SB 109.0 . . ?
H4SA C4S H4SB 107.8 . . ?
C5S C4S C3S 112.82(16) . . ?
C5S C4S H4SA 109.0 . . ?
C5S C4S H4SB 109.0 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 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
Cr1 N1 C1 C2 -56.2(4) . . . . ?
Cr1 N1 C1 C6 128.5(3) . . . . ?
Cr1 N2 C7 C8 -63.1(4) . . . . ?
Cr1 N2 C7 C9 61.5(3) . . . . ?
Cr1 N2 C10 C11 106.1(3) . . . . ?
Cr1 N2 C10 C12 -127.0(3) . . . . ?
Cr1 N3 C13 C14 -109.7(3) . . . . ?
Cr1 N3 C13 C15 122.2(2) . . . . ?
Cr1 N3 C16 C17 59.8(4) . . . . ?
Cr1 N3 C16 C18 -63.3(3) . . . . ?
N4 Cr1 N1 C1 -6.6(3) . . . . ?
N4 Cr1 N2 C7 23.1(3) . . . . ?
N4 Cr1 N2 C10 -148.6(2) . . . . ?
N4 Cr1 N3 C13 -178.42(19) . . . . ?
N4 Cr1 N3 C16 12.4(3) . . . . ?
N1 Cr1 N2 C7 144.1(2) . . . . ?
N1 Cr1 N2 C10 -27.6(2) . . . . ?
N1 Cr1 N3 C13 62.9(2) . . . . ?
N1 Cr1 N3 C16 -106.3(3) . . . . ?
N1 C1 C2 C3 -175.1(3) . . . . ?
N1 C1 C6 C5 174.9(3) . . . . ?
N2 Cr1 N1 C1 -128.2(3) . . . . ?
N2 Cr1 N3 C13 -58.5(2) . . . . ?
N2 Cr1 N3 C16 132.3(2) . . . . ?
N3 Cr1 N1 C1 109.8(3) . . . . ?
N3 Cr1 N2 C7 -93.8(2) . . . . ?
N3 Cr1 N2 C10 94.4(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C7 N2 C10 C11 -66.6(4) . . . . ?
C7 N2 C10 C12 60.3(4) . . . . ?
C10 N2 C7 C8 108.7(3) . . . . ?
C10 N2 C7 C9 -126.7(3) . . . . ?
C13 N3 C16 C17 -109.2(3) . . . . ?
C13 N3 C16 C18 127.7(3) . . . . ?
C16 N3 C13 C14 61.1(3) . . . . ?
C16 N3 C13 C15 -67.0(3) . . . . ?
K1 O1C C2C C1C -47.1(3) . . . . ?
K1 O1C C3C C4C 53.0(2) . . . . ?
K1 O2C C4C C3C 39.3(3) . . . . ?
K1 O2C C5C C6C -46.3(3) . . . . ?
K1 O3C C8C C7C -45.2(3) . . . . ?
K1 O3C C9C C10C 55.7(3) . . . . ?
K1 O4C C10C C9C 38.9(4) . . . . ?
K1 O4C C11C C12C -47.9(3) . . . . ?
K1 O5C C14C C13C -54.3(3) . . . . ?
K1 O5C C15C C16C 34.6(3) . . . . ?
K1 O6C C16C C15C 58.6(2) . . . . ?
K1 O6C C17C C18C -39.5(3) . . . . ?
K1 N1C C1C C2C -47.9(3) . . . . ?
K1 N1C C12C C11C -42.4(3) . . . . ?
K1 N1C C18C C17C -50.2(3) . . . . ?
K1 N2C C6C C5C -44.8(3) . . . . ?
K1 N2C C7C C8C -49.1(3) . . . . ?
K1 N2C C13C C14C -37.5(3) . . . . ?
O1C C3C C4C O2C -61.2(3) . . . . ?
O2C C5C C6C N2C 62.6(3) . . . . ?
O3C C9C C10C O4C -64.0(4) . . . . ?
O4C C11C C12C N1C 61.3(4) . . . . ?
O5C C15C C16C O6C -63.3(3) . . . . ?
O6C C17C C18C N1C 62.0(3) . . . . ?
N1C C1C C2C O1C 66.5(4) . . . . ?
N2C C7C C8C O3C 65.5(3) . . . . ?
N2C C13C C14C O5C 61.1(3) . . . . ?
C1C N1C C12C C11C 77.0(4) . . . . ?
C1C N1C C18C C17C -170.2(3) . . . . ?
C2C O1C C3C C4C -175.9(2) . . . . ?
C3C O1C C2C C1C -176.8(2) . . . . ?
C4C O2C C5C C6C 168.0(2) . . . . ?
C5C O2C C4C C3C -175.2(2) . . . . ?
C6C N2C C7C C8C -167.3(3) . . . . ?
C6C N2C C13C C14C 81.5(3) . . . . ?
C7C N2C C6C C5C 73.5(3) . . . . ?
C7C N2C C13C C14C -157.2(3) . . . . ?
C8C O3C C9C C10C -171.4(3) . . . . ?
C9C O3C C8C C7C -174.5(3) . . . . ?
C10C O4C C11C C12C 167.5(3) . . . . ?
C11C O4C C10C C9C -176.3(3) . . . . ?
C12C N1C C1C C2C -167.3(3) . . . . ?
C12C N1C C18C C17C 69.0(3) . . . . ?
C13C N2C C6C C5C -165.0(2) . . . . ?
C13C N2C C7C C8C 71.7(3) . . . . ?
C14C O5C C15C C16C 176.6(2) . . . . ?
C15C O5C C14C C13C 163.8(2) . . . . ?
C16C O6C C17C C18C -168.0(3) . . . . ?
C17C O6C C16C C15C -167.8(2) . . . . ?
C18C N1C C1C C2C 71.7(3) . . . . ?
C18C N1C C12C C11C -161.1(3) . . . . ?
C2R C3R C4R C5R 161.6(14) . . . . ?
C4R C3R C2R C1R 176.8(17) . . . . ?
C2S C3S C4S C5S -158.8(12) . . . . ?
C4S C3S C2S C1S 124.3(14) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_acyl
_database_code_depnum_ccdc_archive 'CCDC 1428952'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H36 Cr N4 O'
_chemical_formula_sum            'C20 H36 Cr N4 O'
_chemical_formula_weight         400.53
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   16.6334(14)
_cell_length_b                   14.8352(12)
_cell_length_c                   18.1191(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4471.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.296
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.088
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35220
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3272
_reflns_number_total             4098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+2.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C9(H9), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.17146(2) 0.27420(2) 0.06517(2) 0.02447(13) Uani 1 1 d . . . . .
O1 O 0.08849(10) 0.40699(11) 0.13913(9) 0.0397(4) Uani 1 1 d . . . . .
N3 N 0.16688(10) 0.33063(12) -0.02424(9) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.06994(11) 0.26002(12) 0.12001(10) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.25636(11) 0.29973(13) 0.12505(9) 0.0299(4) Uani 1 1 d . . . . .
N4 N 0.18522(11) 0.17495(12) 0.04447(11) 0.0311(4) Uani 1 1 d . . . . .
C15 C 0.14881(15) 0.42827(15) -0.02572(12) 0.0357(5) Uani 1 1 d . . . . .
H15 H 0.1415 0.4478 0.0267 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2173(2) 0.48463(18) -0.05756(15) 0.0526(7) Uani 1 1 d . . . . .
H17A H 0.2674 0.4699 -0.0318 0.079 Uiso 1 1 calc GR . . . .
H17B H 0.2052 0.5488 -0.0510 0.079 Uiso 1 1 calc GR . . . .
H17C H 0.2232 0.4714 -0.1103 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.06963(18) 0.4454(2) -0.06492(15) 0.0565(8) Uani 1 1 d . . . . .
H16A H 0.0757 0.4325 -0.1177 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.0540 0.5086 -0.0584 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.0280 0.4063 -0.0440 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.18436(14) 0.29198(16) -0.09782(12) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.1775 0.3412 -0.1350 0.040 Uiso 1 1 calc R . . . .
C20 C 0.12551(18) 0.21737(18) -0.11745(14) 0.0479(7) Uani 1 1 d . . . . .
H20A H 0.1338 0.1660 -0.0844 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.1344 0.1984 -0.1686 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.0704 0.2397 -0.1121 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.27170(16) 0.26021(19) -0.10200(14) 0.0443(6) Uani 1 1 d . . . . .
H19A H 0.3076 0.3107 -0.0907 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.2831 0.2379 -0.1518 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.2804 0.2117 -0.0662 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.04592(13) 0.33914(15) 0.14914(12) 0.0325(5) Uani 1 1 d . . . . .
C8 C -0.03175(15) 0.34778(17) 0.19119(15) 0.0454(6) Uani 1 1 d . . . . .
H8A H -0.0220 0.3361 0.2437 0.068 Uiso 1 1 calc GR . . . .
H8B H -0.0707 0.3040 0.1722 0.068 Uiso 1 1 calc GR . . . .
H8C H -0.0531 0.4089 0.1851 0.068 Uiso 1 1 calc GR . . . .
C1 C 0.02756(12) 0.17846(14) 0.13446(12) 0.0284(5) Uani 1 1 d . . . . .
C2 C -0.00450(13) 0.12885(16) 0.07649(12) 0.0326(5) Uani 1 1 d . . . . .
H2 H 0.0023 0.1491 0.0271 0.039 Uiso 1 1 calc R . . . .
C3 C -0.04637(14) 0.04988(16) 0.09038(14) 0.0389(6) Uani 1 1 d . . . . .
H3 H -0.0678 0.0160 0.0505 0.047 Uiso 1 1 calc R . . . .
C4 C -0.05712(14) 0.02009(16) 0.16184(14) 0.0401(6) Uani 1 1 d . . . . .
H4 H -0.0871 -0.0332 0.1712 0.048 Uiso 1 1 calc R . . . .
C5 C -0.02426(15) 0.06795(16) 0.21931(13) 0.0404(6) Uani 1 1 d . . . . .
H5 H -0.0313 0.0473 0.2685 0.049 Uiso 1 1 calc R . . . .
C6 C 0.01892(15) 0.14577(16) 0.20606(13) 0.0365(5) Uani 1 1 d . . . . .
H6 H 0.0429 0.1772 0.2461 0.044 Uiso 1 1 calc R . . . .
C9 C 0.27458(14) 0.39582(15) 0.14119(12) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.2335 0.4329 0.1148 0.039 Uiso 1 1 calc R . . . .
C11 C 0.26589(17) 0.41605(17) 0.22340(13) 0.0431(6) Uani 1 1 d . . . . .
H11A H 0.2108 0.4029 0.2391 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.2778 0.4798 0.2324 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.3035 0.3785 0.2514 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.35688(15) 0.42396(19) 0.11166(15) 0.0486(7) Uani 1 1 d . . . . .
H10A H 0.3991 0.3935 0.1400 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.3631 0.4894 0.1166 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.3612 0.4070 0.0595 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.31532(14) 0.23417(16) 0.15547(14) 0.0380(6) Uani 1 1 d . . . . .
H12 H 0.3514 0.2678 0.1899 0.046 Uiso 1 1 calc R . . . .
C13 C 0.36781(18) 0.1927(2) 0.09601(17) 0.0591(8) Uani 1 1 d . . . . .
H13A H 0.3342 0.1584 0.0616 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.4072 0.1523 0.1188 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.3960 0.2405 0.0691 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.27232(17) 0.16224(18) 0.20015(15) 0.0499(7) Uani 1 1 d . . . . .
H14A H 0.2341 0.1909 0.2340 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.3118 0.1276 0.2286 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.2433 0.1218 0.1667 0.075 Uiso 1 1 calc GR . . . .


_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 N3 1.8250(18) . ?
Cr1 N1 1.9706(18) . ?
Cr1 N2 1.8207(18) . ?
Cr1 N4 1.5366(19) . ?
O1 C7 1.244(3) . ?
N3 C15 1.480(3) . ?
N3 C18 1.480(3) . ?
N1 C7 1.348(3) . ?
N1 C1 1.425(3) . ?
N2 C9 1.486(3) . ?
N2 C12 1.487(3) . ?
C15 H15 1.0000 . ?
C15 C17 1.526(4) . ?
C15 C16 1.518(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C20 1.520(3) . ?
C18 C19 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C2 1.389(3) . ?
C1 C6 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C9 H9 1.0000 . ?
C9 C11 1.526(3) . ?
C9 C10 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.517(4) . ?
C12 C14 1.518(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N3 Cr1 N1 117.44(8) . . ?
N2 Cr1 N3 117.77(8) . . ?
N2 Cr1 N1 112.73(8) . . ?
N4 Cr1 N3 103.24(9) . . ?
N4 Cr1 N1 98.53(9) . . ?
N4 Cr1 N2 103.26(9) . . ?
C15 N3 Cr1 118.27(14) . . ?
C15 N3 C18 113.75(17) . . ?
C18 N3 Cr1 127.85(14) . . ?
C7 N1 Cr1 111.01(14) . . ?
C7 N1 C1 121.41(18) . . ?
C1 N1 Cr1 127.40(14) . . ?
C9 N2 Cr1 118.35(14) . . ?
C9 N2 C12 114.83(18) . . ?
C12 N2 Cr1 126.60(15) . . ?
N3 C15 H15 106.9 . . ?
N3 C15 C17 113.1(2) . . ?
N3 C15 C16 110.4(2) . . ?
C17 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C17 112.3(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C18 H18 107.5 . . ?
N3 C18 C20 111.50(19) . . ?
N3 C18 C19 110.53(19) . . ?
C20 C18 H18 107.5 . . ?
C20 C18 C19 112.1(2) . . ?
C19 C18 H18 107.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C7 N1 118.6(2) . . ?
O1 C7 C8 119.6(2) . . ?
N1 C7 C8 121.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 N1 120.07(19) . . ?
C2 C1 C6 118.7(2) . . ?
C6 C1 N1 121.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
N2 C9 H9 107.1 . . ?
N2 C9 C11 111.17(18) . . ?
N2 C9 C10 112.1(2) . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 111.9(2) . . ?
C10 C9 H9 107.1 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C12 H12 107.5 . . ?
N2 C12 C13 112.4(2) . . ?
N2 C12 C14 110.3(2) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 111.4(2) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Cr1 N3 C15 C17 117.18(18) . . . . ?
Cr1 N3 C15 C16 -116.11(18) . . . . ?
Cr1 N3 C18 C20 63.8(3) . . . . ?
Cr1 N3 C18 C19 -61.5(2) . . . . ?
Cr1 N1 C7 O1 -0.7(3) . . . . ?
Cr1 N1 C7 C8 177.47(19) . . . . ?
Cr1 N1 C1 C2 -64.1(3) . . . . ?
Cr1 N1 C1 C6 114.4(2) . . . . ?
Cr1 N2 C9 C11 117.38(18) . . . . ?
Cr1 N2 C9 C10 -116.55(18) . . . . ?
Cr1 N2 C12 C13 67.1(3) . . . . ?
Cr1 N2 C12 C14 -57.9(3) . . . . ?
N3 Cr1 N2 C9 52.13(17) . . . . ?
N3 Cr1 N2 C12 -122.22(17) . . . . ?
N1 Cr1 N3 C15 69.12(17) . . . . ?
N1 Cr1 N3 C18 -115.21(17) . . . . ?
N1 Cr1 N2 C9 -89.61(16) . . . . ?
N1 Cr1 N2 C12 96.05(18) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
N1 C1 C6 C5 178.2(2) . . . . ?
N2 Cr1 N3 C15 -70.82(17) . . . . ?
N2 Cr1 N3 C18 104.85(18) . . . . ?
N4 Cr1 N3 C15 176.22(16) . . . . ?
N4 Cr1 N3 C18 -8.12(19) . . . . ?
N4 Cr1 N2 C9 165.09(15) . . . . ?
N4 Cr1 N2 C12 -9.3(2) . . . . ?
C15 N3 C18 C20 -120.3(2) . . . . ?
C15 N3 C18 C19 114.3(2) . . . . ?
C18 N3 C15 C17 -59.1(2) . . . . ?
C18 N3 C15 C16 67.6(2) . . . . ?
C7 N1 C1 C2 121.2(2) . . . . ?
C7 N1 C1 C6 -60.3(3) . . . . ?
C1 N1 C7 O1 174.8(2) . . . . ?
C1 N1 C7 C8 -7.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 2.1(4) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C9 N2 C12 C13 -107.4(2) . . . . ?
C9 N2 C12 C14 127.6(2) . . . . ?
C12 N2 C9 C11 -67.6(2) . . . . ?
C12 N2 C9 C10 58.4(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_bisimide
_database_code_depnum_ccdc_archive 'CCDC 1428953'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C23 H42 Cr N4 O)'
_chemical_formula_sum            'C46 H84 Cr2 N8 O2'
_chemical_formula_weight         885.21
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3071(9)
_cell_length_b                   27.649(2)
_cell_length_c                   18.4003(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.8910(10)
_cell_angle_gamma                90
_cell_volume                     5165.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.048
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9219.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.311
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7916
_reflns_number_total             10180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+1.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1238
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14A(H14A), C11A(H11A), C5A(H5A), C8A(H8A), C16(H16), C13(H13), C10(H10),
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C2AA(H2AA), C0AA(H0AA), C6(H6), C5(H5), C4(H4),
 C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C12A(H12A,H12B,H12C), C13A(H13A,
 H13B,H13C), C20A(H20A,H20B,H20C), C19A(H19A,H19B,H19C), C21A(H21A,H21B,H21C),
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,
 H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14(H14B,H14C,H14D), C15(H15D,
 H15E,H15F), C12(H12D,H12E,H12F), C11(H11B,H11C,H11D), C8(H8B,H8C,H8D), C9(H9A,
 H9B,H9C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.01522(3) 0.03683(2) 0.75840(2) 0.02478(10) Uani 1 1 d . . . . .
Cr1 Cr 0.48680(3) 0.27957(2) 0.75682(2) 0.02308(10) Uani 1 1 d . . . . .
O1A O -0.03065(17) 0.17502(5) 0.74505(8) 0.0450(4) Uani 1 1 d . . . . .
O1 O 0.53591(17) 0.14160(5) 0.77209(8) 0.0428(4) Uani 1 1 d . . . . .
N3A N 0.12228(16) 0.03833(6) 0.85005(9) 0.0270(4) Uani 1 1 d . . . . .
N1A N 0.10634(16) 0.01993(6) 0.69765(9) 0.0313(4) Uani 1 1 d . . . . .
N4A N -0.04296(16) 0.09356(6) 0.74198(9) 0.0294(4) Uani 1 1 d . . . . .
N2A N -0.11519(16) -0.00774(6) 0.75945(9) 0.0285(4) Uani 1 1 d . . . . .
N3 N 0.38125(15) 0.27623(5) 0.66522(8) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.61817(15) 0.32377(6) 0.75507(9) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.54537(16) 0.22306(6) 0.77493(9) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.39390(16) 0.29774(6) 0.81630(9) 0.0298(4) Uani 1 1 d . . . . .
C14A C 0.1599(2) 0.08090(7) 0.89772(11) 0.0312(5) Uani 1 1 d . . . . .
H14A H 0.2210 0.0693 0.9425 0.037 Uiso 1 1 calc R . . . .
C15A C 0.0399(2) 0.10247(8) 0.92369(12) 0.0420(6) Uani 1 1 d . . . . .
H15A H -0.0207 0.1154 0.8812 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.0679 0.1286 0.9589 0.063 Uiso 1 1 calc GR . . . .
H15C H -0.0048 0.0773 0.9477 0.063 Uiso 1 1 calc GR . . . .
C16A C 0.2332(2) 0.11869(8) 0.86084(12) 0.0406(5) Uani 1 1 d . . . . .
H16A H 0.3105 0.1039 0.8455 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.2616 0.1450 0.8957 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.1750 0.1317 0.8175 0.061 Uiso 1 1 calc GR . . . .
C11A C 0.1992(2) -0.00632(8) 0.87031(12) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.1661 -0.0310 0.8319 0.044 Uiso 1 1 calc R . . . .
C12A C 0.1743(3) -0.02648(9) 0.94382(14) 0.0567(7) Uani 1 1 d . . . . .
H12A H 0.2145 -0.0051 0.9839 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.2131 -0.0588 0.9514 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.0792 -0.0285 0.9434 0.085 Uiso 1 1 calc GR . . . .
C13A C 0.3458(2) -0.00007(10) 0.86944(15) 0.0551(7) Uani 1 1 d . . . . .
H13A H 0.3582 0.0120 0.8210 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.3904 -0.0313 0.8791 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.3830 0.0231 0.9077 0.083 Uiso 1 1 calc GR . . . .
C1A C 0.20197(19) 0.02376(7) 0.65373(10) 0.0278(4) Uani 1 1 d . . . . .
C2A C 0.2987(2) 0.05937(8) 0.66834(12) 0.0379(5) Uani 1 1 d . . . . .
H2A H 0.2996 0.0807 0.7089 0.045 Uiso 1 1 calc R . . . .
C3A C 0.3931(2) 0.06354(9) 0.62386(14) 0.0483(6) Uani 1 1 d . . . . .
H3A H 0.4582 0.0881 0.6335 0.058 Uiso 1 1 calc R . . . .
C4A C 0.3938(3) 0.03217(9) 0.56534(14) 0.0505(6) Uani 1 1 d . . . . .
H4A H 0.4595 0.0350 0.5351 0.061 Uiso 1 1 calc R . . . .
C2AA C 0.2990(2) -0.00309(9) 0.55114(13) 0.0470(6) Uani 1 1 d . . . . .
H2AA H 0.2994 -0.0245 0.5108 0.056 Uiso 1 1 calc R . . . .
C0AA C 0.2028(2) -0.00801(8) 0.59466(11) 0.0369(5) Uani 1 1 d . . . . .
H0AA H 0.1380 -0.0327 0.5845 0.044 Uiso 1 1 calc R . . . .
C17A C -0.06383(19) 0.13825(7) 0.70945(11) 0.0285(4) Uani 1 1 d . . . . .
C18A C -0.1325(2) 0.13927(7) 0.62850(11) 0.0298(4) Uani 1 1 d . . . . .
C20A C -0.0488(2) 0.11254(8) 0.58036(11) 0.0383(5) Uani 1 1 d . . . . .
H20A H 0.0397 0.1267 0.5876 0.057 Uiso 1 1 calc GR . . . .
H20B H -0.0897 0.1155 0.5284 0.057 Uiso 1 1 calc GR . . . .
H20C H -0.0426 0.0783 0.5943 0.057 Uiso 1 1 calc GR . . . .
C19A C -0.2668(2) 0.11451(8) 0.62233(12) 0.0379(5) Uani 1 1 d . . . . .
H19A H -0.2541 0.0802 0.6352 0.057 Uiso 1 1 calc GR . . . .
H19B H -0.3145 0.1174 0.5717 0.057 Uiso 1 1 calc GR . . . .
H19C H -0.3177 0.1300 0.6562 0.057 Uiso 1 1 calc GR . . . .
C21A C -0.1523(2) 0.19210(8) 0.60402(13) 0.0447(6) Uani 1 1 d . . . . .
H21A H -0.2045 0.2089 0.6361 0.067 Uiso 1 1 calc GR . . . .
H21B H -0.1987 0.1933 0.5529 0.067 Uiso 1 1 calc GR . . . .
H21C H -0.0664 0.2079 0.6075 0.067 Uiso 1 1 calc GR . . . .
C5A C -0.1503(2) -0.04887(7) 0.70882(11) 0.0312(5) Uani 1 1 d . . . . .
H5A H -0.2300 -0.0646 0.7227 0.037 Uiso 1 1 calc R . . . .
C6A C -0.0407(2) -0.08665(7) 0.71868(13) 0.0408(5) Uani 1 1 d . . . . .
H6AA H 0.0377 -0.0731 0.7028 0.061 Uiso 1 1 calc GR . . . .
H6AB H -0.0701 -0.1152 0.6888 0.061 Uiso 1 1 calc GR . . . .
H6AC H -0.0193 -0.0959 0.7708 0.061 Uiso 1 1 calc GR . . . .
C7A C -0.1873(2) -0.03250(8) 0.62872(12) 0.0413(6) Uani 1 1 d . . . . .
H7AA H -0.2622 -0.0102 0.6241 0.062 Uiso 1 1 calc GR . . . .
H7AB H -0.2116 -0.0607 0.5971 0.062 Uiso 1 1 calc GR . . . .
H7AC H -0.1120 -0.0161 0.6136 0.062 Uiso 1 1 calc GR . . . .
C8A C -0.2067(2) 0.00290(8) 0.81113(12) 0.0364(5) Uani 1 1 d . . . . .
H8A H -0.1666 0.0298 0.8438 0.044 Uiso 1 1 calc R . . . .
C9A C -0.2213(3) -0.04030(9) 0.86124(13) 0.0522(7) Uani 1 1 d . . . . .
H9AA H -0.2646 -0.0670 0.8315 0.078 Uiso 1 1 calc GR . . . .
H9AB H -0.2746 -0.0308 0.8981 0.078 Uiso 1 1 calc GR . . . .
H9AC H -0.1341 -0.0507 0.8862 0.078 Uiso 1 1 calc GR . . . .
C10A C -0.3401(2) 0.02061(9) 0.77192(14) 0.0454(6) Uani 1 1 d . . . . .
H10A H -0.3285 0.0502 0.7444 0.068 Uiso 1 1 calc GR . . . .
H10B H -0.3967 0.0274 0.8084 0.068 Uiso 1 1 calc GR . . . .
H10C H -0.3811 -0.0044 0.7377 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.34488(19) 0.23237(7) 0.62027(11) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.2843 0.2427 0.5745 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4652(2) 0.20954(8) 0.59643(12) 0.0383(5) Uani 1 1 d . . . . .
H17A H 0.5101 0.2337 0.5706 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.4374 0.1823 0.5633 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.5254 0.1979 0.6400 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.2707(2) 0.19578(8) 0.65949(13) 0.0399(5) Uani 1 1 d . . . . .
H18A H 0.3281 0.1842 0.7042 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.2437 0.1684 0.6266 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.1925 0.2112 0.6730 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.3024(2) 0.31990(7) 0.64187(11) 0.0303(5) Uani 1 1 d . . . . .
H13 H 0.3348 0.3459 0.6783 0.036 Uiso 1 1 calc R . . . .
C14 C 0.1565(2) 0.31328(9) 0.64359(14) 0.0453(6) Uani 1 1 d . . . . .
H14B H 0.1208 0.2879 0.6086 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.1100 0.3437 0.6299 0.068 Uiso 1 1 calc GR . . . .
H14D H 0.1447 0.3039 0.6934 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.3255(2) 0.33775(8) 0.56642(12) 0.0404(5) Uani 1 1 d . . . . .
H15D H 0.4202 0.3419 0.5672 0.061 Uiso 1 1 calc GR . . . .
H15E H 0.2806 0.3688 0.5551 0.061 Uiso 1 1 calc GR . . . .
H15F H 0.2906 0.3140 0.5286 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.7092(2) 0.31193(8) 0.70374(12) 0.0339(5) Uani 1 1 d . . . . .
H10 H 0.6704 0.2836 0.6739 0.041 Uiso 1 1 calc R . . . .
C12 C 0.8436(2) 0.29602(8) 0.74415(13) 0.0414(5) Uani 1 1 d . . . . .
H12D H 0.8831 0.3221 0.7767 0.062 Uiso 1 1 calc GR . . . .
H12E H 0.9007 0.2886 0.7082 0.062 Uiso 1 1 calc GR . . . .
H12F H 0.8338 0.2671 0.7736 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.7193(2) 0.35298(9) 0.64934(13) 0.0493(6) Uani 1 1 d . . . . .
H11B H 0.6307 0.3626 0.6254 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.7696 0.3419 0.6119 0.074 Uiso 1 1 calc GR . . . .
H11D H 0.7640 0.3807 0.6759 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.6521(2) 0.36635(7) 0.80275(11) 0.0329(5) Uani 1 1 d . . . . .
H7 H 0.7339 0.3808 0.7895 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6828(2) 0.35269(8) 0.88442(12) 0.0463(6) Uani 1 1 d . . . . .
H8B H 0.6047 0.3380 0.8992 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.7075 0.3818 0.9140 0.069 Uiso 1 1 calc GR . . . .
H8D H 0.7558 0.3295 0.8924 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.5447(2) 0.40474(8) 0.78859(13) 0.0430(6) Uani 1 1 d . . . . .
H9A H 0.5266 0.4126 0.7359 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.5741 0.4339 0.8170 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.4643 0.3924 0.8038 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.56817(19) 0.17859(7) 0.80737(11) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.6381(2) 0.17823(7) 0.88833(11) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.7729(2) 0.20231(9) 0.89279(13) 0.0436(6) Uani 1 1 d . . . . .
H22A H 0.8222 0.1862 0.8586 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.8219 0.1996 0.9432 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.7610 0.2365 0.8794 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.5567(2) 0.20629(9) 0.93611(12) 0.0439(6) Uani 1 1 d . . . . .
H23A H 0.5489 0.2401 0.9199 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.6001 0.2049 0.9878 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.4687 0.1919 0.9312 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.6556(3) 0.12581(8) 0.91457(14) 0.0525(7) Uani 1 1 d . . . . .
H21D H 0.5690 0.1105 0.9114 0.079 Uiso 1 1 calc GR . . . .
H21E H 0.7014 0.1251 0.9658 0.079 Uiso 1 1 calc GR . . . .
H21F H 0.7075 0.1082 0.8833 0.079 Uiso 1 1 calc GR . . . .
C1 C 0.29557(19) 0.29604(7) 0.85853(10) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.2845(2) 0.33272(8) 0.90950(11) 0.0362(5) Uani 1 1 d . . . . .
H6 H 0.3455 0.3588 0.9157 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1846(2) 0.33093(10) 0.95065(12) 0.0471(6) Uani 1 1 d . . . . .
H5 H 0.1766 0.3559 0.9850 0.056 Uiso 1 1 calc R . . . .
C4 C 0.0958(2) 0.29284(10) 0.94212(14) 0.0512(7) Uani 1 1 d . . . . .
H4 H 0.0272 0.2917 0.9706 0.061 Uiso 1 1 calc R . . . .
C3 C 0.1074(2) 0.25667(10) 0.89243(14) 0.0513(7) Uani 1 1 d . . . . .
H3 H 0.0468 0.2305 0.8870 0.062 Uiso 1 1 calc R . . . .
C2 C 0.2057(2) 0.25794(8) 0.85031(12) 0.0403(5) Uani 1 1 d . . . . .
H2 H 0.2123 0.2329 0.8158 0.048 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
Cr1A N3A 1.8503(16) . ?
Cr1A N1A 1.6465(17) . ?
Cr1A N4A 1.6879(17) . ?
Cr1A N2A 1.8261(16) . ?
Cr1 N3 1.8447(15) . ?
Cr1 N2 1.8283(16) . ?
Cr1 N4 1.6876(16) . ?
Cr1 N1 1.6515(17) . ?
O1A C17A 1.226(2) . ?
O1 C19 1.226(2) . ?
N3A C14A 1.479(2) . ?
N3A C11A 1.480(3) . ?
N1A C1A 1.382(2) . ?
N4A C17A 1.374(2) . ?
N2A C5A 1.475(2) . ?
N2A C8A 1.479(3) . ?
N3 C16 1.479(2) . ?
N3 C13 1.477(2) . ?
N2 C10 1.478(3) . ?
N2 C7 1.474(2) . ?
N4 C19 1.369(2) . ?
N1 C1 1.380(2) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.522(3) . ?
C14A C16A 1.516(3) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C11A H11A 1.0000 . ?
C11A C12A 1.525(3) . ?
C11A C13A 1.523(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C1A C2A 1.394(3) . ?
C1A C0AA 1.399(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.380(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.384(3) . ?
C4A H4A 0.9500 . ?
C4A C2AA 1.374(3) . ?
C2AA H2AA 0.9500 . ?
C2AA C0AA 1.384(3) . ?
C0AA H0AA 0.9500 . ?
C17A C18A 1.536(3) . ?
C18A C20A 1.529(3) . ?
C18A C19A 1.530(3) . ?
C18A C21A 1.532(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C5A H5A 1.0000 . ?
C5A C6A 1.527(3) . ?
C5A C7A 1.526(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8A 1.0000 . ?
C8A C9A 1.532(3) . ?
C8A C10A 1.520(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.521(3) . ?
C16 C18 1.523(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.521(3) . ?
C13 C15 1.530(3) . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C10 H10 1.0000 . ?
C10 C12 1.521(3) . ?
C10 C11 1.529(3) . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.529(3) . ?
C7 C9 1.523(3) . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 C20 1.540(3) . ?
C20 C22 1.530(3) . ?
C20 C23 1.528(3) . ?
C20 C21 1.528(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C1 C6 1.399(3) . ?
C1 C2 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(3) . ?
C2 H2 0.9500 . ?

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
N1A Cr1A N3A 107.74(8) . . ?
N1A Cr1A N4A 111.64(8) . . ?
N1A Cr1A N2A 108.81(8) . . ?
N4A Cr1A N3A 106.27(7) . . ?
N4A Cr1A N2A 112.92(8) . . ?
N2A Cr1A N3A 109.29(7) . . ?
N2 Cr1 N3 109.86(7) . . ?
N4 Cr1 N3 105.59(7) . . ?
N4 Cr1 N2 112.43(8) . . ?
N1 Cr1 N3 107.62(8) . . ?
N1 Cr1 N2 108.89(8) . . ?
N1 Cr1 N4 112.29(8) . . ?
C14A N3A Cr1A 127.80(12) . . ?
C14A N3A C11A 116.09(15) . . ?
C11A N3A Cr1A 114.88(12) . . ?
C1A N1A Cr1A 157.32(15) . . ?
C17A N4A Cr1A 159.73(15) . . ?
C5A N2A Cr1A 127.94(13) . . ?
C5A N2A C8A 116.41(16) . . ?
C8A N2A Cr1A 115.10(12) . . ?
C16 N3 Cr1 127.23(12) . . ?
C13 N3 Cr1 115.68(12) . . ?
C13 N3 C16 115.69(15) . . ?
C10 N2 Cr1 114.60(12) . . ?
C7 N2 Cr1 128.62(13) . . ?
C7 N2 C10 116.47(16) . . ?
C19 N4 Cr1 161.13(15) . . ?
C1 N1 Cr1 158.19(15) . . ?
N3A C14A H14A 107.3 . . ?
N3A C14A C15A 110.69(17) . . ?
N3A C14A C16A 112.52(17) . . ?
C15A C14A H14A 107.3 . . ?
C16A C14A H14A 107.3 . . ?
C16A C14A C15A 111.40(18) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C11A H11A 106.8 . . ?
N3A C11A C12A 111.33(19) . . ?
N3A C11A C13A 113.08(18) . . ?
C12A C11A H11A 106.8 . . ?
C13A C11A H11A 106.8 . . ?
C13A C11A C12A 111.7(2) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N1A C1A C2A 119.98(18) . . ?
N1A C1A C0AA 120.43(19) . . ?
C2A C1A C0AA 119.59(19) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.9(2) . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.5(2) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 120.2 . . ?
C2AA C4A C3A 119.6(2) . . ?
C2AA C4A H4A 120.2 . . ?
C4A C2AA H2AA 119.4 . . ?
C4A C2AA C0AA 121.1(2) . . ?
C0AA C2AA H2AA 119.4 . . ?
C1A C0AA H0AA 120.4 . . ?
C2AA C0AA C1A 119.2(2) . . ?
C2AA C0AA H0AA 120.4 . . ?
O1A C17A N4A 120.31(18) . . ?
O1A C17A C18A 122.87(18) . . ?
N4A C17A C18A 116.81(17) . . ?
C20A C18A C17A 109.92(16) . . ?
C20A C18A C19A 109.50(17) . . ?
C20A C18A C21A 110.51(18) . . ?
C19A C18A C17A 108.91(16) . . ?
C19A C18A C21A 109.37(18) . . ?
C21A C18A C17A 108.59(17) . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N2A C5A H5A 107.2 . . ?
N2A C5A C6A 110.84(16) . . ?
N2A C5A C7A 112.02(16) . . ?
C6A C5A H5A 107.2 . . ?
C7A C5A H5A 107.2 . . ?
C7A C5A C6A 112.01(18) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N2A C8A H8A 107.0 . . ?
N2A C8A C9A 111.81(18) . . ?
N2A C8A C10A 112.56(18) . . ?
C9A C8A H8A 107.0 . . ?
C10A C8A H8A 107.0 . . ?
C10A C8A C9A 111.23(19) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N3 C16 H16 107.3 . . ?
N3 C16 C17 111.13(16) . . ?
N3 C16 C18 112.29(17) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C18 111.18(18) . . ?
C18 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C13 H13 106.8 . . ?
N3 C13 C14 113.08(17) . . ?
N3 C13 C15 111.35(16) . . ?
C14 C13 H13 106.8 . . ?
C14 C13 C15 111.48(18) . . ?
C15 C13 H13 106.8 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N2 C10 H10 106.7 . . ?
N2 C10 C12 112.13(17) . . ?
N2 C10 C11 112.09(18) . . ?
C12 C10 H10 106.7 . . ?
C12 C10 C11 112.08(18) . . ?
C11 C10 H10 106.7 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11B C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
N2 C7 H7 107.3 . . ?
N2 C7 C8 112.06(17) . . ?
N2 C7 C9 111.32(16) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 111.22(19) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C19 N4 120.49(18) . . ?
O1 C19 C20 123.11(18) . . ?
N4 C19 C20 116.39(17) . . ?
C22 C20 C19 108.61(17) . . ?
C23 C20 C19 109.94(17) . . ?
C23 C20 C22 109.39(19) . . ?
C23 C20 C21 110.26(19) . . ?
C21 C20 C19 108.78(17) . . ?
C21 C20 C22 109.84(19) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
N1 C1 C6 120.34(19) . . ?
N1 C1 C2 120.22(19) . . ?
C2 C1 C6 119.4(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?

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
Cr1A N3A C14A C15A 65.1(2) . . . . ?
Cr1A N3A C14A C16A -60.3(2) . . . . ?
Cr1A N3A C11A C12A -124.79(17) . . . . ?
Cr1A N3A C11A C13A 108.53(18) . . . . ?
Cr1A N1A C1A C2A 16.6(5) . . . . ?
Cr1A N1A C1A C0AA -163.6(3) . . . . ?
Cr1A N4A C17A O1A -118.7(4) . . . . ?
Cr1A N4A C17A C18A 62.7(5) . . . . ?
Cr1A N2A C5A C6A 67.1(2) . . . . ?
Cr1A N2A C5A C7A -58.8(2) . . . . ?
Cr1A N2A C8A C9A -128.52(16) . . . . ?
Cr1A N2A C8A C10A 105.43(17) . . . . ?
Cr1 N3 C16 C17 -64.8(2) . . . . ?
Cr1 N3 C16 C18 60.4(2) . . . . ?
Cr1 N3 C13 C14 -107.36(17) . . . . ?
Cr1 N3 C13 C15 126.21(16) . . . . ?
Cr1 N2 C10 C12 -107.75(17) . . . . ?
Cr1 N2 C10 C11 125.17(16) . . . . ?
Cr1 N2 C7 C8 57.6(2) . . . . ?
Cr1 N2 C7 C9 -67.7(2) . . . . ?
Cr1 N4 C19 O1 118.3(4) . . . . ?
Cr1 N4 C19 C20 -63.1(5) . . . . ?
Cr1 N1 C1 C6 174.5(3) . . . . ?
Cr1 N1 C1 C2 -6.0(5) . . . . ?
O1A C17A C18A C20A 119.8(2) . . . . ?
O1A C17A C18A C19A -120.3(2) . . . . ?
O1A C17A C18A C21A -1.2(3) . . . . ?
O1 C19 C20 C22 118.4(2) . . . . ?
O1 C19 C20 C23 -121.9(2) . . . . ?
O1 C19 C20 C21 -1.1(3) . . . . ?
N3A Cr1A N1A C1A -70.3(4) . . . . ?
N3A Cr1A N4A C17A 114.6(4) . . . . ?
N3A Cr1A N2A C5A -125.57(16) . . . . ?
N3A Cr1A N2A C8A 63.28(15) . . . . ?
N1A Cr1A N3A C14A 115.12(17) . . . . ?
N1A Cr1A N3A C11A -51.54(16) . . . . ?
N1A Cr1A N4A C17A -2.6(4) . . . . ?
N1A Cr1A N2A C5A -8.17(18) . . . . ?
N1A Cr1A N2A C8A -179.32(14) . . . . ?
N1A C1A C2A C3A -179.2(2) . . . . ?
N1A C1A C0AA C2AA 179.42(19) . . . . ?
N4A Cr1A N3A C14A -4.66(18) . . . . ?
N4A Cr1A N3A C11A -171.33(14) . . . . ?
N4A Cr1A N1A C1A 46.0(4) . . . . ?
N4A Cr1A N2A C5A 116.37(16) . . . . ?
N4A Cr1A N2A C8A -54.78(15) . . . . ?
N4A C17A C18A C20A -61.7(2) . . . . ?
N4A C17A C18A C19A 58.2(2) . . . . ?
N4A C17A C18A C21A 177.27(18) . . . . ?
N2A Cr1A N3A C14A -126.80(16) . . . . ?
N2A Cr1A N3A C11A 66.53(15) . . . . ?
N2A Cr1A N1A C1A 171.3(4) . . . . ?
N2A Cr1A N4A C17A -125.6(4) . . . . ?
N3 Cr1 N2 C10 -62.33(14) . . . . ?
N3 Cr1 N2 C7 124.31(16) . . . . ?
N3 Cr1 N4 C19 -114.5(4) . . . . ?
N3 Cr1 N1 C1 66.1(4) . . . . ?
N2 Cr1 N3 C16 126.92(16) . . . . ?
N2 Cr1 N3 C13 -67.33(14) . . . . ?
N2 Cr1 N4 C19 125.7(4) . . . . ?
N2 Cr1 N1 C1 -174.8(4) . . . . ?
N4 Cr1 N3 C16 5.45(18) . . . . ?
N4 Cr1 N3 C13 171.21(13) . . . . ?
N4 Cr1 N2 C10 54.95(15) . . . . ?
N4 Cr1 N2 C7 -118.41(16) . . . . ?
N4 Cr1 N1 C1 -49.6(4) . . . . ?
N4 C19 C20 C22 -60.1(2) . . . . ?
N4 C19 C20 C23 59.5(2) . . . . ?
N4 C19 C20 C21 -179.64(19) . . . . ?
N1 Cr1 N3 C16 -114.66(16) . . . . ?
N1 Cr1 N3 C13 51.09(15) . . . . ?
N1 Cr1 N2 C10 -179.96(13) . . . . ?
N1 Cr1 N2 C7 6.68(18) . . . . ?
N1 Cr1 N4 C19 2.5(5) . . . . ?
N1 C1 C6 C5 179.10(18) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
C14A N3A C11A C12A 66.9(2) . . . . ?
C14A N3A C11A C13A -59.8(2) . . . . ?
C11A N3A C14A C15A -128.37(19) . . . . ?
C11A N3A C14A C16A 106.3(2) . . . . ?
C1A C2A C3A C4A -0.9(4) . . . . ?
C2A C1A C0AA C2AA -0.8(3) . . . . ?
C2A C3A C4A C2AA 0.5(4) . . . . ?
C3A C4A C2AA C0AA -0.3(4) . . . . ?
C4A C2AA C0AA C1A 0.4(3) . . . . ?
C0AA C1A C2A C3A 1.0(3) . . . . ?
C5A N2A C8A C9A 59.3(2) . . . . ?
C5A N2A C8A C10A -66.8(2) . . . . ?
C8A N2A C5A C6A -121.87(19) . . . . ?
C8A N2A C5A C7A 112.2(2) . . . . ?
C16 N3 C13 C14 60.1(2) . . . . ?
C16 N3 C13 C15 -66.3(2) . . . . ?
C13 N3 C16 C17 129.40(18) . . . . ?
C13 N3 C16 C18 -105.35(19) . . . . ?
C10 N2 C7 C8 -115.7(2) . . . . ?
C10 N2 C7 C9 119.1(2) . . . . ?
C7 N2 C10 C12 66.5(2) . . . . ?
C7 N2 C10 C11 -60.6(2) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
