# 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. 
# 
#######################################################################

data_dicro3coi
_database_code_depnum_ccdc_archive 'CCDC 1468766'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Co Cr2 N8 O7'
_chemical_formula_weight         643.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.794(4)
_cell_length_b                   13.276(6)
_cell_length_c                   13.314(5)
_cell_angle_alpha                93.189(8)
_cell_angle_beta                 90.359(8)
_cell_angle_gamma                100.071(11)
_cell_volume                     1527.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2967
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19295
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6559
_reflns_number_gt                4849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6559
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.1580
_refine_ls_wR_factor_ref         0.4030
_refine_ls_wR_factor_gt          0.3935
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_restrained_S_all      1.586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25623(12) 0.25975(8) 0.67084(9) 0.0162(4) Uani 1 1 d . . .
Cr1 Cr -0.14589(16) 0.16614(12) 0.62671(13) 0.0274(5) Uani 1 1 d . . .
O1 O 0.0248(7) 0.2222(5) 0.6726(5) 0.0269(14) Uani 1 1 d . . .
N1 N 0.2817(8) 0.1004(5) 0.6757(6) 0.0179(14) Uani 1 1 d . . .
C1 C 0.1719(10) 0.0335(7) 0.7177(9) 0.030(2) Uani 1 1 d . . .
H1 H 0.0871 0.0586 0.7477 0.035 Uiso 1 1 calc R . .
Cr2 Cr -0.34533(16) 0.35269(11) 0.62312(12) 0.0237(4) Uani 1 1 d . . .
O2 O -0.1257(10) 0.0838(6) 0.5385(8) 0.050(2) Uani 1 1 d . . .
N2 N 0.3167(10) -0.2104(6) 0.6712(7) 0.0278(18) Uani 1 1 d . . .
C2 C 0.1756(12) -0.0702(7) 0.7196(8) 0.028(2) Uani 1 1 d . . .
H2 H 0.0965 -0.1154 0.7507 0.034 Uiso 1 1 calc R . .
O3 O -0.2438(10) 0.1092(8) 0.7118(9) 0.062(3) Uani 1 1 d . . .
N3 N 0.1929(9) -0.2696(5) 0.6713(6) 0.0214(15) Uani 1 1 d . . .
C3 C 0.2996(10) -0.1055(7) 0.6741(7) 0.0226(18) Uani 1 1 d . . .
O4 O -0.2405(8) 0.2587(6) 0.5750(5) 0.0321(16) Uani 1 1 d . . .
N4 N 0.2320(9) -0.5815(6) 0.6749(6) 0.0216(16) Uani 1 1 d . . .
C4 C 0.4157(12) -0.0364(7) 0.6311(8) 0.028(2) Uani 1 1 d . . .
H4 H 0.5016 -0.0588 0.5997 0.034 Uiso 1 1 calc R . .
O5 O -0.3717(9) 0.4211(6) 0.5326(7) 0.042(2) Uani 1 1 d . . .
N5 N 0.2517(8) 0.2489(5) 0.5093(6) 0.0224(16) Uani 1 1 d . . .
C5 C 0.4009(10) 0.0661(7) 0.6359(8) 0.0252(19) Uani 1 1 d . . .
H5 H 0.4811 0.1142 0.6092 0.030 Uiso 1 1 calc R . .
O6 O -0.2499(9) 0.4249(7) 0.7087(7) 0.047(2) Uani 1 1 d . . .
N6 N 0.2313(13) 0.2241(7) 0.1926(7) 0.041(2) Uani 1 1 d . . .
C6 C 0.2096(11) -0.3745(7) 0.6735(7) 0.0233(19) Uani 1 1 d . . .
O7 O -0.5111(7) 0.2978(5) 0.6657(5) 0.0241(14) Uani 1 1 d . . .
N7 N 0.3113(14) 0.2903(10) 0.1501(9) 0.055(3) Uani 1 1 d . . .
C7 C 0.0913(11) -0.4497(7) 0.6313(7) 0.027(2) Uani 1 1 d . . .
H7 H 0.0032 -0.4315 0.6001 0.032 Uiso 1 1 calc R . .
N8 N 0.2694(11) 0.2701(6) -0.1642(6) 0.0294(18) Uani 1 1 d . . .
C8 C 0.1068(11) -0.5509(7) 0.6364(8) 0.0256(19) Uani 1 1 d . . .
H8 H 0.0241 -0.6022 0.6112 0.031 Uiso 1 1 calc R . .
C9 C 0.3370(10) -0.4036(7) 0.7179(8) 0.0240(19) Uani 1 1 d . . .
H9 H 0.4177 -0.3542 0.7484 0.029 Uiso 1 1 calc R . .
C10 C 0.3418(11) -0.5075(7) 0.7160(8) 0.0255(19) Uani 1 1 d . . .
H10 H 0.4293 -0.5277 0.7459 0.031 Uiso 1 1 calc R . .
C11 C 0.2061(10) 0.1583(6) 0.4552(7) 0.0207(17) Uani 1 1 d . . .
H11 H 0.1771 0.0980 0.4906 0.025 Uiso 1 1 calc R . .
C12 C 0.2000(12) 0.1503(7) 0.3541(8) 0.027(2) Uani 1 1 d . . .
H12 H 0.1672 0.0854 0.3198 0.032 Uiso 1 1 calc R . .
C13 C 0.2411(12) 0.2355(7) 0.3006(8) 0.028(2) Uani 1 1 d . . .
C14 C 0.2872(10) 0.3292(7) 0.3524(7) 0.0241(19) Uani 1 1 d . . .
H14 H 0.3154 0.3898 0.3171 0.029 Uiso 1 1 calc R . .
C15 C 0.2917(10) 0.3332(7) 0.4550(7) 0.0225(18) Uani 1 1 d . . .
H15 H 0.3240 0.3977 0.4902 0.027 Uiso 1 1 calc R . .
C16 C 0.2927(16) 0.2794(9) 0.0448(9) 0.041(3) Uani 1 1 d . . .
C17 C 0.1506(19) 0.2409(15) -0.0065(11) 0.073(5) Uani 1 1 d . . .
H17 H 0.0605 0.2149 0.0293 0.087 Uiso 1 1 calc R . .
C18 C 0.1478(18) 0.2424(14) -0.1096(10) 0.064(4) Uani 1 1 d . . .
H18 H 0.0510 0.2220 -0.1435 0.077 Uiso 1 1 calc R . .
C19 C 0.409(3) 0.3135(16) -0.0131(12) 0.094(8) Uani 1 1 d . . .
H19 H 0.5047 0.3449 0.0173 0.113 Uiso 1 1 calc R . .
C20 C 0.3959(19) 0.3051(13) -0.1154(9) 0.065(5) Uani 1 1 d . . .
H20 H 0.4860 0.3265 -0.1530 0.078 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.009(7) . ?
Co1 O7 2.022(6) 1_655 ?
Co1 N5 2.147(8) . ?
Co1 N4 2.152(8) 1_565 ?
Co1 N1 2.171(7) . ?
Co1 N8 2.195(9) 1_556 ?
Cr1 O3 1.574(9) . ?
Cr1 O2 1.592(9) . ?
Cr1 O1 1.652(7) . ?
Cr1 O4 1.766(6) . ?
N1 C5 1.317(12) . ?
N1 C1 1.339(12) . ?
C1 C2 1.384(12) . ?
Cr2 O6 1.583(8) . ?
Cr2 O5 1.589(9) . ?
Cr2 O7 1.632(6) . ?
Cr2 O4 1.772(7) . ?
N2 N3 1.227(11) . ?
N2 C3 1.425(11) . ?
C2 C3 1.389(13) . ?
N3 C6 1.428(10) . ?
C3 C4 1.397(14) . ?
N4 C10 1.342(11) . ?
N4 C8 1.346(12) . ?
N4 Co1 2.152(8) 1_545 ?
C4 C5 1.388(13) . ?
N5 C15 1.362(11) . ?
N5 C11 1.363(11) . ?
N6 N7 1.196(15) . ?
N6 C13 1.439(14) . ?
C6 C9 1.385(13) . ?
C6 C7 1.400(13) . ?
O7 Co1 2.022(6) 1_455 ?
N7 C16 1.407(17) . ?
C7 C8 1.380(13) . ?
N8 C20 1.285(17) . ?
N8 C18 1.307(16) . ?
N8 Co1 2.195(9) 1_554 ?
C9 C10 1.386(12) . ?
C11 C12 1.345(14) . ?
C12 C13 1.366(14) . ?
C13 C14 1.382(13) . ?
C14 C15 1.365(14) . ?
C16 C19 1.31(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.37(2) . ?
C19 C20 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O7 178.7(3) . 1_655 ?
O1 Co1 N5 90.5(3) . . ?
O7 Co1 N5 88.2(3) 1_655 . ?
O1 Co1 N4 88.5(3) . 1_565 ?
O7 Co1 N4 91.4(3) 1_655 1_565 ?
N5 Co1 N4 91.9(3) . 1_565 ?
O1 Co1 N1 91.7(3) . . ?
O7 Co1 N1 88.5(3) 1_655 . ?
N5 Co1 N1 91.3(3) . . ?
N4 Co1 N1 176.8(3) 1_565 . ?
O1 Co1 N8 91.4(3) . 1_556 ?
O7 Co1 N8 89.9(3) 1_655 1_556 ?
N5 Co1 N8 178.0(3) . 1_556 ?
N4 Co1 N8 88.9(3) 1_565 1_556 ?
N1 Co1 N8 87.9(3) . 1_556 ?
O3 Cr1 O2 108.3(6) . . ?
O3 Cr1 O1 109.8(5) . . ?
O2 Cr1 O1 110.1(4) . . ?
O3 Cr1 O4 111.6(5) . . ?
O2 Cr1 O4 107.5(4) . . ?
O1 Cr1 O4 109.5(4) . . ?
Cr1 O1 Co1 154.4(4) . . ?
C5 N1 C1 118.4(7) . . ?
C5 N1 Co1 121.8(6) . . ?
C1 N1 Co1 119.8(6) . . ?
N1 C1 C2 123.4(9) . . ?
O6 Cr2 O5 108.0(5) . . ?
O6 Cr2 O7 110.5(4) . . ?
O5 Cr2 O7 110.2(4) . . ?
O6 Cr2 O4 111.2(4) . . ?
O5 Cr2 O4 106.9(4) . . ?
O7 Cr2 O4 110.1(3) . . ?
N3 N2 C3 113.0(8) . . ?
C1 C2 C3 117.4(9) . . ?
N2 N3 C6 113.2(8) . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 N2 122.8(8) . . ?
C4 C3 N2 117.5(8) . . ?
Cr1 O4 Cr2 135.8(4) . . ?
C10 N4 C8 116.3(8) . . ?
C10 N4 Co1 121.5(6) . 1_545 ?
C8 N4 Co1 122.2(6) . 1_545 ?
C5 C4 C3 117.5(9) . . ?
C15 N5 C11 116.1(8) . . ?
C15 N5 Co1 121.5(6) . . ?
C11 N5 Co1 122.3(6) . . ?
N1 C5 C4 123.5(9) . . ?
N7 N6 C13 114.9(11) . . ?
C9 C6 C7 119.6(8) . . ?
C9 C6 N3 122.0(8) . . ?
C7 C6 N3 118.4(8) . . ?
Cr2 O7 Co1 156.5(4) . 1_455 ?
N6 N7 C16 113.2(12) . . ?
C8 C7 C6 117.8(9) . . ?
C20 N8 C18 116.0(11) . . ?
C20 N8 Co1 122.3(8) . 1_554 ?
C18 N8 Co1 121.7(9) . 1_554 ?
N4 C8 C7 124.0(9) . . ?
C6 C9 C10 117.3(8) . . ?
N4 C10 C9 124.7(9) . . ?
C12 C11 N5 123.2(8) . . ?
C11 C12 C13 120.0(9) . . ?
C12 C13 C14 118.8(10) . . ?
C12 C13 N6 118.4(9) . . ?
C14 C13 N6 122.7(9) . . ?
C15 C14 C13 118.9(9) . . ?
N5 C15 C14 122.9(9) . . ?
C19 C16 N7 120.0(12) . . ?
C19 C16 C17 115.3(12) . . ?
N7 C16 C17 124.5(12) . . ?
C18 C17 C16 117.9(13) . . ?
N8 C18 C17 124.3(15) . . ?
C16 C19 C20 122.0(15) . . ?
N8 C20 C19 124.2(15) . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.932
_refine_diff_density_max         9.048
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.343

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.013 0.000 425 78 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_dicro3cui
_database_code_depnum_ccdc_archive 'CCDC 1468767'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cr2 Cu N8 O7'
_chemical_formula_weight         647.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9931(11)
_cell_length_b                   13.0017(16)
_cell_length_c                   13.0138(16)
_cell_angle_alpha                85.457(3)
_cell_angle_beta                 79.543(3)
_cell_angle_gamma                83.613(3)
_cell_volume                     1484.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6730
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.54

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28759
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         26.45
_reflns_number_total             6097
_reflns_number_gt                4052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0571P)²+3.2457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6097
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24543(6) 0.20585(4) 0.23937(4) 0.00938(16) Uani 1 1 d . . .
Cr1 Cr 0.67027(9) 0.13078(6) 0.13214(6) 0.0174(2) Uani 1 1 d . . .
O1 O 0.5003(3) 0.1689(2) 0.1892(2) 0.0157(8) Uani 1 1 d . . .
N1 N 0.2208(4) 0.2166(3) 0.0864(3) 0.0115(9) Uani 1 1 d . . .
C1 C 0.3308(5) 0.2543(3) 0.0124(4) 0.0139(11) Uani 1 1 d . . .
H1 H 0.4119 0.2831 0.0340 0.017 Uiso 1 1 calc R . .
Cr2 Cr 0.81442(10) 0.19006(8) 0.32426(7) 0.0268(2) Uani 1 1 d . . .
O2 O 0.6681(4) 0.0254(3) 0.0762(3) 0.0288(9) Uani 1 1 d . . .
N2 N 0.1950(5) 0.2081(3) -0.2316(3) 0.0186(10) Uani 1 1 d . . .
C2 C 0.3294(6) 0.2526(4) -0.0931(4) 0.0143(11) Uani 1 1 d . . .
H2 H 0.4092 0.2783 -0.1434 0.017 Uiso 1 1 calc R . .
O3 O 0.7341(4) 0.2194(3) 0.0458(3) 0.0341(10) Uani 1 1 d . . .
N3 N 0.3199(5) 0.1991(3) -0.2922(3) 0.0190(10) Uani 1 1 d . . .
C3 C 0.2100(5) 0.2129(4) -0.1241(4) 0.0153(11) Uani 1 1 d . . .
O4 O 0.7899(4) 0.1051(3) 0.2286(3) 0.0290(9) Uani 1 1 d . . .
N4 N 0.2721(4) 0.2014(3) -0.6075(3) 0.0115(9) Uani 1 1 d . . .
C4 C 0.0927(6) 0.1778(4) -0.0489(4) 0.0174(11) Uani 1 1 d . . .
H4 H 0.0073 0.1528 -0.0686 0.021 Uiso 1 1 calc R . .
O5 O 0.8034(5) 0.1229(4) 0.4335(3) 0.0616(15) Uani 1 1 d . . .
N5 N 0.2587(4) 0.3602(3) 0.2341(3) 0.0127(9) Uani 1 1 d . . .
C5 C 0.1042(6) 0.1805(4) 0.0556(4) 0.0175(11) Uani 1 1 d . . .
H5 H 0.0256 0.1556 0.1074 0.021 Uiso 1 1 calc R . .
O6 O 0.6839(4) 0.2858(4) 0.3329(4) 0.0507(13) Uani 1 1 d . . .
N6 N 0.3001(5) 0.6801(3) 0.2260(4) 0.0253(11) Uani 1 1 d . . .
C6 C 0.2992(6) 0.2017(4) -0.3995(4) 0.0182(11) Uani 1 1 d . . .
O7 O 0.9811(4) 0.2298(3) 0.2898(3) 0.0234(9) Uani 1 1 d . . .
N7 N 0.1869(5) 0.7321(3) 0.2699(3) 0.0227(10) Uani 1 1 d . . .
C7 C 0.4120(6) 0.1499(4) -0.4692(4) 0.0192(12) Uani 1 1 d . . .
H7 H 0.4999 0.1147 -0.4467 0.023 Uiso 1 1 calc R . .
N8 N 0.2299(4) 1.0516(3) 0.2482(3) 0.0129(9) Uani 1 1 d . . .
C8 C 0.3936(6) 0.1506(4) -0.5720(4) 0.0180(11) Uani 1 1 d . . .
H8 H 0.4697 0.1139 -0.6199 0.022 Uiso 1 1 calc R . .
C9 C 0.1744(6) 0.2562(4) -0.4344(4) 0.0184(11) Uani 1 1 d . . .
H9 H 0.0975 0.2938 -0.3880 0.022 Uiso 1 1 calc R . .
C10 C 0.1663(5) 0.2538(4) -0.5387(4) 0.0155(11) Uani 1 1 d . . .
H10 H 0.0815 0.2910 -0.5636 0.019 Uiso 1 1 calc R . .
C11 C 0.3885(6) 0.3967(4) 0.2432(4) 0.0244(13) Uani 1 1 d . . .
H11 H 0.4738 0.3486 0.2515 0.029 Uiso 1 1 calc R . .
C12 C 0.4039(6) 0.5024(4) 0.2410(5) 0.0300(14) Uani 1 1 d . . .
H12 H 0.4982 0.5262 0.2462 0.036 Uiso 1 1 calc R . .
C13 C 0.2804(6) 0.5707(4) 0.2311(4) 0.0234(13) Uani 1 1 d . . .
C14 C 0.1433(6) 0.5347(4) 0.2226(4) 0.0246(13) Uani 1 1 d . . .
H14 H 0.0556 0.5813 0.2169 0.029 Uiso 1 1 calc R . .
C15 C 0.1391(6) 0.4285(4) 0.2226(4) 0.0188(12) Uani 1 1 d . . .
H15 H 0.0474 0.4030 0.2141 0.023 Uiso 1 1 calc R . .
C16 C 0.2078(6) 0.8408(4) 0.2596(4) 0.0187(12) Uani 1 1 d . . .
C17 C 0.2956(6) 0.8867(4) 0.1730(4) 0.0186(12) Uani 1 1 d . . .
H17 H 0.3478 0.8471 0.1167 0.022 Uiso 1 1 calc R . .
C18 C 0.3042(5) 0.9929(4) 0.1717(4) 0.0149(11) Uani 1 1 d . . .
H18 H 0.3659 1.0252 0.1138 0.018 Uiso 1 1 calc R . .
C19 C 0.1306(6) 0.9008(4) 0.3393(4) 0.0233(13) Uani 1 1 d . . .
H19 H 0.0686 0.8703 0.3982 0.028 Uiso 1 1 calc R . .
C20 C 0.1450(6) 1.0047(4) 0.3316(4) 0.0194(12) Uani 1 1 d . . .
H20 H 0.0935 1.0456 0.3871 0.023 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
Cu1 N8 2.019(4) 1_545 ?
Cu1 N5 2.018(4) . ?
Cu1 N1 2.034(4) . ?
Cu1 N4 2.045(4) 1_556 ?
Cu1 O1 2.274(3) . ?
Cu1 O7 2.341(3) 1_455 ?
Cr1 O2 1.606(3) . ?
Cr1 O1 1.616(3) . ?
Cr1 O3 1.621(4) . ?
Cr1 O4 1.786(4) . ?
N1 C5 1.332(6) . ?
N1 C1 1.355(6) . ?
C1 C2 1.377(6) . ?
Cr2 O5 1.602(5) . ?
Cr2 O6 1.609(4) . ?
Cr2 O7 1.614(3) . ?
Cr2 O4 1.786(4) . ?
N2 N3 1.250(5) . ?
N2 C3 1.436(6) . ?
C2 C3 1.377(7) . ?
N3 C6 1.439(6) . ?
C3 C4 1.393(7) . ?
N4 C10 1.347(6) . ?
N4 C8 1.348(6) . ?
N4 Cu1 2.045(4) 1_554 ?
C4 C5 1.385(7) . ?
N5 C11 1.336(6) . ?
N5 C15 1.339(6) . ?
N6 N7 1.231(6) . ?
N6 C13 1.448(6) . ?
C6 C7 1.384(7) . ?
C6 C9 1.387(7) . ?
O7 Cu1 2.341(3) 1_655 ?
N7 C16 1.439(6) . ?
C7 C8 1.376(7) . ?
N8 C18 1.336(6) . ?
N8 C20 1.354(6) . ?
N8 Cu1 2.019(4) 1_565 ?
C9 C10 1.376(7) . ?
C11 C12 1.394(7) . ?
C12 C13 1.362(7) . ?
C13 C14 1.392(7) . ?
C14 C15 1.385(7) . ?
C16 C19 1.383(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.390(6) . ?
C19 C20 1.365(6) . ?

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
N8 Cu1 N5 178.67(16) 1_545 . ?
N8 Cu1 N1 90.92(15) 1_545 . ?
N5 Cu1 N1 90.21(15) . . ?
N8 Cu1 N4 91.43(15) 1_545 1_556 ?
N5 Cu1 N4 87.45(15) . 1_556 ?
N1 Cu1 N4 177.63(15) . 1_556 ?
N8 Cu1 O1 87.17(14) 1_545 . ?
N5 Cu1 O1 93.55(14) . . ?
N1 Cu1 O1 89.49(13) . . ?
N4 Cu1 O1 90.30(13) 1_556 . ?
N8 Cu1 O7 88.29(14) 1_545 1_455 ?
N5 Cu1 O7 91.01(14) . 1_455 ?
N1 Cu1 O7 89.90(14) . 1_455 ?
N4 Cu1 O7 90.49(14) 1_556 1_455 ?
O1 Cu1 O7 175.40(12) . 1_455 ?
O2 Cr1 O1 109.54(18) . . ?
O2 Cr1 O3 109.7(2) . . ?
O1 Cr1 O3 109.90(18) . . ?
O2 Cr1 O4 108.41(19) . . ?
O1 Cr1 O4 108.92(17) . . ?
O3 Cr1 O4 110.33(19) . . ?
Cr1 O1 Cu1 167.11(19) . . ?
C5 N1 C1 118.4(4) . . ?
C5 N1 Cu1 121.7(3) . . ?
C1 N1 Cu1 119.7(3) . . ?
N1 C1 C2 122.5(4) . . ?
O5 Cr2 O6 110.1(3) . . ?
O5 Cr2 O7 110.5(2) . . ?
O6 Cr2 O7 111.2(2) . . ?
O5 Cr2 O4 106.7(2) . . ?
O6 Cr2 O4 110.66(19) . . ?
O7 Cr2 O4 107.63(17) . . ?
N3 N2 C3 113.1(4) . . ?
C1 C2 C3 118.6(4) . . ?
N2 N3 C6 111.2(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 N2 123.7(4) . . ?
C4 C3 N2 116.5(4) . . ?
Cr2 O4 Cr1 127.1(2) . . ?
C10 N4 C8 117.8(4) . . ?
C10 N4 Cu1 119.1(3) . 1_554 ?
C8 N4 Cu1 123.1(3) . 1_554 ?
C5 C4 C3 118.1(4) . . ?
C11 N5 C15 118.2(4) . . ?
C11 N5 Cu1 120.1(3) . . ?
C15 N5 Cu1 121.7(3) . . ?
N1 C5 C4 122.7(5) . . ?
N7 N6 C13 112.6(4) . . ?
C7 C6 C9 120.1(5) . . ?
C7 C6 N3 117.5(4) . . ?
C9 C6 N3 122.4(4) . . ?
Cr2 O7 Cu1 153.9(2) . 1_655 ?
N6 N7 C16 111.2(4) . . ?
C8 C7 C6 118.4(5) . . ?
C18 N8 C20 118.2(4) . . ?
C18 N8 Cu1 120.7(3) . 1_565 ?
C20 N8 Cu1 121.1(3) . 1_565 ?
N4 C8 C7 122.6(5) . . ?
C10 C9 C6 117.6(5) . . ?
N4 C10 C9 123.5(5) . . ?
N5 C11 C12 122.6(5) . . ?
C13 C12 C11 118.3(5) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 N6 117.4(5) . . ?
C14 C13 N6 122.4(5) . . ?
C15 C14 C13 117.7(5) . . ?
N5 C15 C14 122.9(5) . . ?
C19 C16 C17 120.0(4) . . ?
C19 C16 N7 116.9(4) . . ?
C17 C16 N7 123.1(5) . . ?
C18 C17 C16 117.4(5) . . ?
N8 C18 C17 123.1(5) . . ?
C20 C19 C16 118.8(5) . . ?
N8 C20 C19 122.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.115

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.500 0.017 324 83 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_dicro3nii
_database_code_depnum_ccdc_archive 'CCDC 1468768'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cr2 N8 Ni O7'
_chemical_formula_weight         643.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7338(17)
_cell_length_b                   13.153(3)
_cell_length_c                   13.155(3)
_cell_angle_alpha                86.75(3)
_cell_angle_beta                 84.55(3)
_cell_angle_gamma                80.39(3)
_cell_volume                     1481.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      3.0369
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18023
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6746
_reflns_number_gt                5638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0771P)²+3.3078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6746
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74884(5) 0.73864(3) 0.19768(3) 0.01715(13) Uani 1 1 d . . .
Cr1 Cr 0.33374(8) 0.81866(5) 0.18960(7) 0.0397(2) Uani 1 1 d . . .
O1 O -0.0162(3) 0.69732(19) 0.1725(2) 0.0241(5) Uani 1 1 d . . .
N1 N 0.7778(4) 0.8946(2) 0.1971(2) 0.0214(6) Uani 1 1 d . . .
C1 C 0.9001(5) 0.9310(3) 0.1474(3) 0.0294(9) Uani 1 1 d . . .
H1 H 0.9781 0.8841 0.1111 0.035 Uiso 1 1 calc R . .
Cr2 Cr 0.15863(7) 0.63983(5) 0.13336(5) 0.02628(17) Uani 1 1 d . . .
O2 O 0.1550(4) 0.5786(3) 0.0326(3) 0.0465(9) Uani 1 1 d . . .
N2 N 0.8209(4) 1.2084(3) 0.1953(3) 0.0354(8) Uani 1 1 d . . .
C2 C 0.9179(5) 1.0333(3) 0.1467(4) 0.0351(10) Uani 1 1 d . . .
H2 H 1.0074 1.0560 0.1121 0.042 Uiso 1 1 calc R . .
O3 O 0.2269(4) 0.5598(3) 0.2214(3) 0.0477(9) Uani 1 1 d . . .
N3 N 0.6930(4) 1.2671(2) 0.2013(3) 0.0332(8) Uani 1 1 d . . .
C3 C 0.8032(5) 1.1019(3) 0.1972(4) 0.0302(9) Uani 1 1 d . . .
O4 O 0.2827(4) 0.7338(3) 0.1029(3) 0.0402(8) Uani 1 1 d . . .
N4 N 0.7234(3) 1.5824(2) 0.2065(2) 0.0203(6) Uani 1 1 d . . .
C4 C 0.6784(5) 1.0655(3) 0.2516(3) 0.0308(9) Uani 1 1 d . . .
H4 H 0.5999 1.1110 0.2890 0.037 Uiso 1 1 calc R . .
O5 O 0.3231(6) 0.9300(3) 0.1337(6) 0.103(2) Uani 1 1 d . . .
N5 N 0.7361(4) 0.7472(2) 0.0410(2) 0.0222(6) Uani 1 1 d . . .
C5 C 0.6703(5) 0.9616(3) 0.2503(3) 0.0274(8) Uani 1 1 d . . .
H5 H 0.5855 0.9364 0.2884 0.033 Uiso 1 1 calc R . .
O6 O 0.2148(5) 0.8237(5) 0.2895(4) 0.0910(19) Uani 1 1 d . . .
N6 N 0.6948(5) 0.7693(3) -0.2765(3) 0.0384(9) Uani 1 1 d . . .
C6 C 0.7089(5) 1.3734(3) 0.2049(3) 0.0286(8) Uani 1 1 d . . .
O7 O 0.5114(3) 0.7774(2) 0.2182(2) 0.0299(6) Uani 1 1 d . . .
N7 N 0.8057(5) 0.7231(4) -0.3276(3) 0.0453(10) Uani 1 1 d . . .
C7 C 0.5939(5) 1.4455(3) 0.1645(4) 0.0320(9) Uani 1 1 d . . .
H7 H 0.5084 1.4243 0.1367 0.038 Uiso 1 1 calc R . .
N8 N 0.7612(4) 0.7338(2) -0.6443(2) 0.0234(6) Uani 1 1 d . . .
C8 C 0.6055(4) 1.5492(3) 0.1654(3) 0.0256(8) Uani 1 1 d . . .
H8 H 0.5281 1.5986 0.1362 0.031 Uiso 1 1 calc R . .
C9 C 0.8291(5) 1.4065(3) 0.2498(3) 0.0286(8) Uani 1 1 d . . .
H9 H 0.9078 1.3587 0.2798 0.034 Uiso 1 1 calc R . .
C10 C 0.8300(4) 1.5107(3) 0.2491(3) 0.0250(8) Uani 1 1 d . . .
H10 H 0.9107 1.5338 0.2806 0.030 Uiso 1 1 calc R . .
C11 C 0.6597(5) 0.8318(3) -0.0065(3) 0.0336(9) Uani 1 1 d . . .
H11 H 0.6144 0.8887 0.0337 0.040 Uiso 1 1 calc R . .
C12 C 0.6439(6) 0.8404(3) -0.1092(3) 0.0384(10) Uani 1 1 d . . .
H12 H 0.5866 0.9007 -0.1389 0.046 Uiso 1 1 calc R . .
C13 C 0.7137(5) 0.7587(3) -0.1689(3) 0.0314(9) Uani 1 1 d . . .
C14 C 0.7933(5) 0.6702(3) -0.1224(3) 0.0289(8) Uani 1 1 d . . .
H14 H 0.8409 0.6128 -0.1613 0.035 Uiso 1 1 calc R . .
C15 C 0.8007(5) 0.6687(3) -0.0173(3) 0.0248(8) Uani 1 1 d . . .
H15 H 0.8546 0.6086 0.0149 0.030 Uiso 1 1 calc R . .
C16 C 0.7827(6) 0.7297(4) -0.4350(4) 0.0409(11) Uani 1 1 d . . .
C17 C 0.9089(7) 0.7401(5) -0.5009(4) 0.0566(15) Uani 1 1 d . . .
H17 H 1.0060 0.7450 -0.4760 0.068 Uiso 1 1 calc R . .
C18 C 0.8940(6) 0.7434(4) -0.6051(3) 0.0416(11) Uani 1 1 d . . .
H18 H 0.9819 0.7531 -0.6508 0.050 Uiso 1 1 calc R . .
C19 C 0.6427(6) 0.7229(4) -0.4720(4) 0.0449(12) Uani 1 1 d . . .
H19 H 0.5524 0.7178 -0.4269 0.054 Uiso 1 1 calc R . .
C20 C 0.6377(5) 0.7239(4) -0.5782(3) 0.0372(10) Uani 1 1 d . . .
H20 H 0.5423 0.7173 -0.6045 0.045 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
Ni1 O1 2.033(3) 1_655 ?
Ni1 O7 2.047(3) . ?
Ni1 N5 2.070(3) . ?
Ni1 N8 2.088(3) 1_556 ?
Ni1 N4 2.100(3) 1_545 ?
Ni1 N1 2.108(3) . ?
Cr1 O6 1.593(5) . ?
Cr1 O5 1.593(5) . ?
Cr1 O7 1.628(3) . ?
Cr1 O4 1.775(3) . ?
O1 Cr2 1.636(3) . ?
O1 Ni1 2.033(3) 1_455 ?
N1 C1 1.341(5) . ?
N1 C5 1.348(5) . ?
C1 C2 1.380(5) . ?
Cr2 O2 1.595(3) . ?
Cr2 O3 1.609(3) . ?
Cr2 O4 1.780(3) . ?
N2 N3 1.246(5) . ?
N2 C3 1.433(5) . ?
C2 C3 1.378(6) . ?
N3 C6 1.432(5) . ?
C3 C4 1.384(6) . ?
N4 C10 1.348(5) . ?
N4 C8 1.350(5) . ?
N4 Ni1 2.100(3) 1_565 ?
C4 C5 1.381(5) . ?
N5 C15 1.336(5) . ?
N5 C11 1.352(5) . ?
N6 N7 1.219(6) . ?
N6 C13 1.436(5) . ?
C6 C7 1.385(5) . ?
C6 C9 1.393(6) . ?
N7 C16 1.442(6) . ?
C7 C8 1.384(5) . ?
N8 C20 1.339(5) . ?
N8 C18 1.341(6) . ?
N8 Ni1 2.088(3) 1_554 ?
C9 C10 1.371(5) . ?
C11 C12 1.366(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.394(6) . ?
C14 C15 1.389(5) . ?
C16 C17 1.356(7) . ?
C16 C19 1.376(7) . ?
C17 C18 1.387(6) . ?
C19 C20 1.401(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O7 177.83(11) 1_655 . ?
O1 Ni1 N5 88.58(12) 1_655 . ?
O7 Ni1 N5 89.60(13) . . ?
O1 Ni1 N8 91.67(12) 1_655 1_556 ?
O7 Ni1 N8 90.18(13) . 1_556 ?
N5 Ni1 N8 178.66(11) . 1_556 ?
O1 Ni1 N4 89.97(11) 1_655 1_545 ?
O7 Ni1 N4 88.91(12) . 1_545 ?
N5 Ni1 N4 91.69(12) . 1_545 ?
N8 Ni1 N4 89.63(12) 1_556 1_545 ?
O1 Ni1 N1 89.48(11) 1_655 . ?
O7 Ni1 N1 91.74(12) . . ?
N5 Ni1 N1 91.34(12) . . ?
N8 Ni1 N1 87.34(12) 1_556 . ?
N4 Ni1 N1 176.90(12) 1_545 . ?
O6 Cr1 O5 109.8(3) . . ?
O6 Cr1 O7 110.9(2) . . ?
O5 Cr1 O7 110.0(2) . . ?
O6 Cr1 O4 109.67(19) . . ?
O5 Cr1 O4 107.6(3) . . ?
O7 Cr1 O4 108.87(15) . . ?
Cr2 O1 Ni1 164.01(17) . 1_455 ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Ni1 123.3(2) . . ?
C5 N1 Ni1 119.0(3) . . ?
N1 C1 C2 123.0(4) . . ?
O2 Cr2 O3 109.0(2) . . ?
O2 Cr2 O1 110.92(16) . . ?
O3 Cr2 O1 109.67(17) . . ?
O2 Cr2 O4 107.64(18) . . ?
O3 Cr2 O4 110.06(17) . . ?
O1 Cr2 O4 109.55(15) . . ?
N3 N2 C3 112.1(3) . . ?
C3 C2 C1 118.7(4) . . ?
N2 N3 C6 112.7(3) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 N2 118.6(4) . . ?
C4 C3 N2 122.1(4) . . ?
Cr1 O4 Cr2 125.9(2) . . ?
C10 N4 C8 117.6(3) . . ?
C10 N4 Ni1 120.5(2) . 1_565 ?
C8 N4 Ni1 121.8(2) . 1_565 ?
C5 C4 C3 118.6(4) . . ?
C15 N5 C11 117.1(3) . . ?
C15 N5 Ni1 121.5(3) . . ?
C11 N5 Ni1 121.4(3) . . ?
N1 C5 C4 122.7(4) . . ?
N7 N6 C13 112.5(4) . . ?
C7 C6 C9 119.6(3) . . ?
C7 C6 N3 116.9(4) . . ?
C9 C6 N3 123.5(4) . . ?
Cr1 O7 Ni1 158.7(2) . . ?
N6 N7 C16 112.3(4) . . ?
C8 C7 C6 118.9(4) . . ?
C20 N8 C18 117.3(4) . . ?
C20 N8 Ni1 122.1(3) . 1_554 ?
C18 N8 Ni1 120.6(3) . 1_554 ?
N4 C8 C7 122.2(4) . . ?
C10 C9 C6 117.6(4) . . ?
N4 C10 C9 124.0(4) . . ?
N5 C11 C12 123.8(4) . . ?
C11 C12 C13 118.4(4) . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 N6 117.4(4) . . ?
C14 C13 N6 123.3(4) . . ?
C15 C14 C13 117.8(4) . . ?
N5 C15 C14 123.6(4) . . ?
C17 C16 C19 120.0(4) . . ?
C17 C16 N7 116.7(4) . . ?
C19 C16 N7 123.3(4) . . ?
C16 C17 C18 118.9(5) . . ?
N8 C18 C17 123.0(4) . . ?
C16 C19 C20 117.9(4) . . ?
N8 C20 C19 122.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.113

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 0.043 0.500 325 59 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_dicro3zni
_database_code_depnum_ccdc_archive 'CCDC 1468769'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cr2 N8 O7 Zn'
_chemical_formula_weight         649.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7822(18)
_cell_length_b                   13.270(3)
_cell_length_c                   13.278(3)
_cell_angle_alpha                85.51(3)
_cell_angle_beta                 80.23(3)
_cell_angle_gamma                83.94(3)
_cell_volume                     1513.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4.881
_cell_measurement_theta_min      3.0369
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18101
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6889
_reflns_number_gt                6106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+1.9076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6889
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24882(3) 0.19494(2) 0.237825(19) 0.01676(9) Uani 1 1 d . . .
Cr1 Cr 0.66255(5) 0.12934(3) 0.13893(3) 0.02395(11) Uani 1 1 d . . .
O1 O 0.4893(2) 0.16884(15) 0.19629(14) 0.0252(4) Uani 1 1 d . . .
N1 N 0.2608(3) 0.35702(17) 0.23254(17) 0.0248(5) Uani 1 1 d . . .
C1 C 0.3941(4) 0.3947(3) 0.2377(4) 0.0508(10) Uani 1 1 d . . .
H1 H 0.4826 0.3486 0.2447 0.061 Uiso 1 1 calc R . .
Cr2 Cr 0.83135(5) 0.18208(5) 0.31850(3) 0.03502(14) Uani 1 1 d . . .
O2 O 0.6575(3) 0.03001(19) 0.07945(19) 0.0461(6) Uani 1 1 d . . .
N2 N 0.3036(3) 0.6714(2) 0.2205(3) 0.0446(7) Uani 1 1 d . . .
C2 C 0.4096(5) 0.4976(3) 0.2335(4) 0.0665(13) Uani 1 1 d . . .
H2 H 0.5075 0.5214 0.2351 0.080 Uiso 1 1 calc R . .
O3 O 0.7297(3) 0.2168(2) 0.05792(18) 0.0468(6) Uani 1 1 d . . .
N3 N 0.1966(3) 0.7205(2) 0.2707(2) 0.0372(6) Uani 1 1 d . . .
C3 C 0.2837(4) 0.5637(2) 0.2270(3) 0.0401(7) Uani 1 1 d . . .
O4 O 0.7873(2) 0.09809(17) 0.23141(18) 0.0372(5) Uani 1 1 d . . .
N4 N 0.2359(2) 1.03445(16) 0.24794(16) 0.0210(4) Uani 1 1 d . . .
C4 C 0.1429(4) 0.5278(3) 0.2263(3) 0.0439(8) Uani 1 1 d . . .
H4 H 0.0517 0.5730 0.2252 0.053 Uiso 1 1 calc R . .
O5 O 0.8242(4) 0.1221(4) 0.4275(2) 0.0958(14) Uani 1 1 d . . .
N5 N 0.2239(2) 0.20742(16) 0.07808(15) 0.0199(4) Uani 1 1 d . . .
C5 C 0.1375(4) 0.4227(2) 0.2273(3) 0.0373(7) Uani 1 1 d . . .
H5 H 0.0413 0.3974 0.2241 0.045 Uiso 1 1 calc R . .
O6 O 0.7068(3) 0.2778(3) 0.3261(3) 0.0807(12) Uani 1 1 d . . .
N6 N 0.1945(3) 0.2017(2) -0.23380(17) 0.0321(5) Uani 1 1 d . . .
C6 C 0.2160(4) 0.8277(2) 0.2590(2) 0.0307(6) Uani 1 1 d . . .
O7 O 1.0050(2) 0.21691(17) 0.27828(15) 0.0306(4) Uani 1 1 d . . .
N7 N 0.3222(3) 0.1945(2) -0.29218(17) 0.0320(5) Uani 1 1 d . . .
C7 C 0.2892(3) 0.8757(2) 0.1695(2) 0.0279(6) Uani 1 1 d . . .
H7 H 0.3325 0.8385 0.1115 0.033 Uiso 1 1 calc R . .
N8 N 0.2780(2) 0.19343(17) -0.60239(15) 0.0204(4) Uani 1 1 d . . .
C8 C 0.2968(3) 0.9793(2) 0.1678(2) 0.0251(5) Uani 1 1 d . . .
H8 H 0.3472 1.0129 0.1074 0.030 Uiso 1 1 calc R . .
C9 C 0.1528(4) 0.8838(2) 0.3418(2) 0.0387(7) Uani 1 1 d . . .
H9 H 0.1013 0.8524 0.4031 0.046 Uiso 1 1 calc R . .
C10 C 0.1666(4) 0.9867(2) 0.3332(2) 0.0313(6) Uani 1 1 d . . .
H10 H 0.1250 1.0254 0.3904 0.038 Uiso 1 1 calc R . .
C11 C 0.3321(3) 0.2473(2) 0.00709(19) 0.0246(5) Uani 1 1 d . . .
H11 H 0.4140 0.2765 0.0292 0.030 Uiso 1 1 calc R . .
C12 C 0.3302(3) 0.2479(2) -0.0970(2) 0.0286(6) Uani 1 1 d . . .
H12 H 0.4090 0.2765 -0.1454 0.034 Uiso 1 1 calc R . .
C13 C 0.2097(3) 0.2056(2) -0.12857(19) 0.0271(6) Uani 1 1 d . . .
C14 C 0.0935(3) 0.1679(3) -0.0562(2) 0.0318(6) Uani 1 1 d . . .
H14 H 0.0071 0.1421 -0.0765 0.038 Uiso 1 1 calc R . .
C15 C 0.1057(3) 0.1685(2) 0.04660(19) 0.0259(5) Uani 1 1 d . . .
H15 H 0.0280 0.1404 0.0964 0.031 Uiso 1 1 calc R . .
C16 C 0.3030(3) 0.1957(2) -0.39740(19) 0.0274(6) Uani 1 1 d . . .
C17 C 0.4184(3) 0.1451(3) -0.4643(2) 0.0324(6) Uani 1 1 d . . .
H17 H 0.5080 0.1113 -0.4411 0.039 Uiso 1 1 calc R . .
C18 C 0.4005(3) 0.1449(2) -0.56594(19) 0.0269(6) Uani 1 1 d . . .
H18 H 0.4785 0.1087 -0.6116 0.032 Uiso 1 1 calc R . .
C19 C 0.1774(3) 0.2488(2) -0.4344(2) 0.0298(6) Uani 1 1 d . . .
H19 H 0.0987 0.2862 -0.3904 0.036 Uiso 1 1 calc R . .
C20 C 0.1700(3) 0.2457(2) -0.53723(19) 0.0271(6) Uani 1 1 d . . .
H20 H 0.0844 0.2822 -0.5631 0.032 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
Zn1 O1 2.0890(19) . ?
Zn1 O7 2.112(2) 1_455 ?
Zn1 N4 2.137(2) 1_545 ?
Zn1 N1 2.160(2) . ?
Zn1 N5 2.161(2) . ?
Zn1 N8 2.178(2) 1_556 ?
Cr1 O2 1.597(2) . ?
Cr1 O3 1.608(2) . ?
Cr1 O1 1.6343(19) . ?
Cr1 O4 1.778(2) . ?
N1 C5 1.324(4) . ?
N1 C1 1.335(4) . ?
C1 C2 1.383(5) . ?
Cr2 O6 1.584(3) . ?
Cr2 O5 1.591(3) . ?
Cr2 O7 1.631(2) . ?
Cr2 O4 1.782(2) . ?
N2 N3 1.216(4) . ?
N2 C3 1.453(4) . ?
C2 C3 1.347(5) . ?
N3 C6 1.443(4) . ?
C3 C4 1.373(5) . ?
N4 C10 1.337(3) . ?
N4 C8 1.342(3) . ?
N4 Zn1 2.137(2) 1_565 ?
C4 C5 1.399(4) . ?
N5 C11 1.340(3) . ?
N5 C15 1.347(3) . ?
N6 N7 1.250(3) . ?
N6 C13 1.431(3) . ?
C6 C9 1.381(4) . ?
C6 C7 1.392(4) . ?
O7 Zn1 2.112(2) 1_655 ?
N7 C16 1.434(3) . ?
C7 C8 1.382(4) . ?
N8 C18 1.337(3) . ?
N8 C20 1.344(3) . ?
N8 Zn1 2.178(2) 1_554 ?
C9 C10 1.377(4) . ?
C11 C12 1.385(3) . ?
C12 C13 1.387(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.388(4) . ?
C16 C17 1.383(4) . ?
C16 C19 1.385(4) . ?
C17 C18 1.385(4) . ?
C19 C20 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O7 178.24(8) . 1_455 ?
O1 Zn1 N4 88.71(9) . 1_545 ?
O7 Zn1 N4 89.67(9) 1_455 1_545 ?
O1 Zn1 N1 91.70(9) . . ?
O7 Zn1 N1 89.94(9) 1_455 . ?
N4 Zn1 N1 178.29(8) 1_545 . ?
O1 Zn1 N5 89.94(8) . . ?
O7 Zn1 N5 89.46(8) 1_455 . ?
N4 Zn1 N5 92.16(9) 1_545 . ?
N1 Zn1 N5 89.50(9) . . ?
O1 Zn1 N8 89.44(8) . 1_556 ?
O7 Zn1 N8 91.28(8) 1_455 1_556 ?
N4 Zn1 N8 91.82(9) 1_545 1_556 ?
N1 Zn1 N8 86.52(9) . 1_556 ?
N5 Zn1 N8 175.96(8) . 1_556 ?
O2 Cr1 O3 108.75(14) . . ?
O2 Cr1 O1 110.84(12) . . ?
O3 Cr1 O1 109.63(12) . . ?
O2 Cr1 O4 108.05(12) . . ?
O3 Cr1 O4 110.01(12) . . ?
O1 Cr1 O4 109.54(10) . . ?
Cr1 O1 Zn1 163.32(11) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Zn1 122.2(2) . . ?
C1 N1 Zn1 120.5(2) . . ?
N1 C1 C2 123.2(3) . . ?
O6 Cr2 O5 109.6(2) . . ?
O6 Cr2 O7 110.60(16) . . ?
O5 Cr2 O7 110.34(15) . . ?
O6 Cr2 O4 109.64(13) . . ?
O5 Cr2 O4 107.64(18) . . ?
O7 Cr2 O4 108.99(11) . . ?
N3 N2 C3 112.8(3) . . ?
C3 C2 C1 118.9(3) . . ?
N2 N3 C6 111.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 N2 117.8(3) . . ?
C4 C3 N2 122.5(3) . . ?
Cr1 O4 Cr2 125.93(13) . . ?
C10 N4 C8 118.4(2) . . ?
C10 N4 Zn1 121.30(18) . 1_565 ?
C8 N4 Zn1 120.27(17) . 1_565 ?
C3 C4 C5 118.1(3) . . ?
C11 N5 C15 118.3(2) . . ?
C11 N5 Zn1 120.64(17) . . ?
C15 N5 Zn1 120.84(17) . . ?
N1 C5 C4 122.8(3) . . ?
N7 N6 C13 113.0(2) . . ?
C9 C6 C7 119.9(3) . . ?
C9 C6 N3 116.3(3) . . ?
C7 C6 N3 123.8(3) . . ?
Cr2 O7 Zn1 155.55(14) . 1_655 ?
N6 N7 C16 111.7(2) . . ?
C8 C7 C6 117.9(3) . . ?
C18 N8 C20 118.0(2) . . ?
C18 N8 Zn1 123.24(17) . 1_554 ?
C20 N8 Zn1 118.78(17) . 1_554 ?
N4 C8 C7 122.7(2) . . ?
C10 C9 C6 118.2(3) . . ?
N4 C10 C9 123.0(3) . . ?
N5 C11 C12 123.1(2) . . ?
C13 C12 C11 118.0(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 N6 117.0(2) . . ?
C12 C13 N6 123.4(2) . . ?
C13 C14 C15 118.7(3) . . ?
N5 C15 C14 122.2(2) . . ?
C17 C16 C19 119.5(2) . . ?
C17 C16 N7 118.0(2) . . ?
C19 C16 N7 122.5(2) . . ?
C16 C17 C18 118.5(3) . . ?
N8 C18 C17 122.7(2) . . ?
C20 C19 C16 118.1(2) . . ?
N8 C20 C19 123.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.095

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.500 0.006 351 55 ' '
_platon_squeeze_details          
;
;

