# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_marijana-kcr-bpy-cu-126
_database_code_depnum_ccdc_archive 'CCDC 1896153'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_date             2019-01-22T15:46:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C28 H18 Cr Cu2 K N4 O17'
_chemical_formula_sum            'C28 H18 Cr Cu2 K N4 O17'
_chemical_formula_weight         900.64

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.802(5)
_cell_length_b                   9.601(5)
_cell_length_c                   21.566(5)
_cell_angle_alpha                80.760(5)
_cell_angle_beta                 88.103(5)
_cell_angle_gamma                82.201(5)
_cell_volume                     1579.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6406
_cell_measurement_theta_min      4.1506
_cell_measurement_theta_max      81.9745
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             902
_exptl_absorpt_coefficient_mu    6.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.41535
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            14627
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_theta_min         4.154
_diffrn_reflns_theta_max         82.306
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             6459
_reflns_number_gt                5424
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.172
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         6459
_refine_ls_number_parameters     481
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+2.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cr1 -0.17253(8) 0.64162(7) 0.73636(3) 0.03471(18) Uani d 1 . . Cr
Cu1 0.35978(10) 0.57450(8) 0.68541(3) 0.0458(2) Uani d 1 . . Cu
Cu2 0.27620(9) 0.83489(7) 0.87684(3) 0.04312(19) Uani d 1 . . Cu
K1 0.06739(18) 1.04831(13) 0.67561(8) 0.0690(4) Uani d 1 . . K
C1 -0.0048(6) 0.4051(5) 0.6936(2) 0.0409(9) Uani d 1 . . C
C2 -0.1296(6) 0.3494(5) 0.7466(2) 0.0392(9) Uani d 1 . . C
C3 -0.1010(6) 0.7468(5) 0.8432(2) 0.0430(10) Uani d 1 . . C
C4 -0.2999(6) 0.7812(5) 0.8346(2) 0.0407(9) Uani d 1 . . C
C5 -0.1822(6) 0.8489(5) 0.6321(2) 0.0467(10) Uani d 1 . . C
C6 -0.3161(7) 0.7521(5) 0.6200(2) 0.0459(10) Uani d 1 . . C
C7 0.3405(5) 0.6350(5) 0.8027(2) 0.0369(8) Uani d 1 . . C
C8 0.2914(5) 0.7766(5) 0.75954(19) 0.0354(8) Uani d 1 . . C
C9 0.4870(8) 0.2693(7) 0.7154(5) 0.080(2) Uani d 1 . . C
H9 0.5057 0.286488 0.755711 0.097 Uiso calc 1 . . H
C10 0.5181(9) 0.1287(9) 0.7025(6) 0.107(4) Uani d 1 . . C
H10 0.554223 0.052303 0.73355 0.129 Uiso calc 1 . . H
C11 0.4924(11) 0.1098(13) 0.6416(8) 0.130(5) Uani d 1 . . C
H11 0.512621 0.018456 0.631276 0.156 Uiso calc 1 . . H
C12 0.4380(11) 0.2219(11) 0.5958(6) 0.109(4) Uani d 1 . . C
H12 0.423878 0.207019 0.554861 0.131 Uiso calc 1 . . H
C13 0.4039(8) 0.3589(9) 0.6113(4) 0.079(2) Uani d 1 . . C
C14 0.3276(8) 0.4836(8) 0.5699(3) 0.0668(17) Uani d 1 . . C
C15 0.2729(14) 0.4836(14) 0.5080(4) 0.113(4) Uani d 1 . . C
H15 0.291631 0.401195 0.489879 0.135 Uiso calc 1 . . H
C16 0.1924(16) 0.6072(18) 0.4757(4) 0.129(5) Uani d 1 . . C
H16 0.153715 0.609894 0.435104 0.155 Uiso calc 1 . . H
C17 0.1691(15) 0.7251(16) 0.5024(4) 0.125(4) Uani d 1 . . C
H17 0.117183 0.810648 0.480165 0.15 Uiso calc 1 . . H
C18 0.2219(10) 0.7187(10) 0.5623(3) 0.084(2) Uani d 1 . . C
H18 0.20265 0.800693 0.580715 0.101 Uiso calc 1 . . H
C19 0.3295(8) 0.6596(6) 1.0029(2) 0.0568(13) Uani d 1 . . C
H19 0.345523 0.581034 0.982111 0.068 Uiso calc 1 . . H
C20 0.3416(9) 0.6386(7) 1.0678(3) 0.0675(16) Uani d 1 . . C
H20 0.367673 0.547494 1.090407 0.081 Uiso calc 1 . . H
C21 0.3144(10) 0.7543(8) 1.0978(2) 0.0710(18) Uani d 1 . . C
H21 0.32131 0.742453 1.141367 0.085 Uiso calc 1 . . H
C22 0.2765(8) 0.8893(7) 1.0637(2) 0.0614(14) Uani d 1 . . C
H22 0.255255 0.968653 1.083949 0.074 Uiso calc 1 . . H
C23 0.2710(6) 0.9038(6) 0.9989(2) 0.0448(10) Uani d 1 . . C
C24 0.2342(6) 1.0409(5) 0.9575(2) 0.0440(10) Uani d 1 . . C
C25 0.2064(9) 1.1713(7) 0.9784(3) 0.0628(14) Uani d 1 . . C
H25 0.20924 1.176634 1.021064 0.075 Uiso calc 1 . . H
C26 0.1740(9) 1.2947(7) 0.9339(3) 0.0715(17) Uani d 1 . . C
H26 0.155665 1.38351 0.946857 0.086 Uiso calc 1 . . H
C27 0.1691(9) 1.2848(6) 0.8709(3) 0.0629(14) Uani d 1 . . C
H27 0.1466 1.365637 0.840704 0.075 Uiso calc 1 . . H
C28 0.1987(8) 1.1513(6) 0.8542(3) 0.0557(12) Uani d 1 . . C
H28 0.196584 1.143406 0.811841 0.067 Uiso calc 1 . . H
N1 0.4320(6) 0.3766(5) 0.6717(3) 0.0591(12) Uani d 1 . . N
N2 0.2995(6) 0.6007(6) 0.5954(2) 0.0614(13) Uani d 1 . . N
N3 0.2959(5) 0.7887(4) 0.96966(17) 0.0424(8) Uani d 1 . . N
N4 0.2304(5) 1.0326(4) 0.89577(18) 0.0434(8) Uani d 1 . . N
O1 0.0148(4) 0.5366(3) 0.69185(16) 0.0444(7) Uani d 1 . . O
O2 -0.2155(4) 0.4482(3) 0.77296(15) 0.0429(7) Uani d 1 . . O
O3 0.0645(5) 0.3257(4) 0.6590(2) 0.0618(10) Uani d 1 . . O
O4 -0.1363(5) 0.2215(4) 0.75898(18) 0.0557(9) Uani d 1 . . O
O5 -0.0264(4) 0.6678(4) 0.80508(15) 0.0457(7) Uani d 1 . . O
O6 -0.3537(4) 0.7396(3) 0.78580(15) 0.0409(7) Uani d 1 . . O
O7 -0.0304(4) 0.7965(5) 0.88290(17) 0.0572(10) Uani d 1 . . O
O8 -0.3918(4) 0.8406(4) 0.87211(17) 0.0527(9) Uani d 1 . . O
O9 -0.1205(4) 0.8227(3) 0.68775(16) 0.0459(7) Uani d 1 . . O
O10 -0.3323(4) 0.6492(3) 0.66556(14) 0.0404(6) Uani d 1 . . O
O11 -0.1477(6) 0.9452(5) 0.5912(2) 0.0707(11) Uani d 1 . . O
O12 -0.3962(7) 0.7770(6) 0.57141(19) 0.0799(14) Uani d 1 . . O
O13 0.3759(4) 0.5270(3) 0.77719(14) 0.0428(7) Uani d 1 . . O
O14 0.2923(4) 0.7725(3) 0.70164(14) 0.0412(7) Uani d 1 . . O
O15 0.3385(4) 0.6373(3) 0.86076(14) 0.0407(6) Uani d 1 . . O
O16 0.2553(4) 0.8860(3) 0.78403(14) 0.0401(6) Uani d 1 . . O
O17 0.221(2) 1.0367(13) 0.5445(4) 0.246(8) Uani d 1 . . O
H17A 0.263963 1.103101 0.521694 0.37 Uiso d 1 . . H
H17B 0.200893 0.982831 0.51935 0.37 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O2 . 1.966(3) ?
Cr1 O9 . 1.966(3) ?
Cr1 O5 . 1.967(3) ?
Cr1 O6 . 1.970(3) ?
Cr1 O1 . 1.973(3) ?
Cr1 O10 . 1.989(3) ?
Cu1 O13 . 1.963(3) ?
Cu1 N1 . 1.973(5) ?
Cu1 N2 . 1.980(5) ?
Cu1 O14 . 1.986(3) ?
Cu1 O10 1_655 2.602(3) ?
Cu2 O15 . 1.976(3) ?
Cu2 N3 . 1.986(4) ?
Cu2 N4 . 1.988(4) ?
Cu2 O16 . 1.989(3) ?
Cu2 O8 1_655 2.597(4) ?
K1 O3 1_565 2.627(4) ?
K1 O9 . 2.750(4) ?
K1 O11 . 2.888(5) ?
K1 O16 . 2.912(3) ?
K1 O4 1_565 2.929(4) ?
K1 O14 . 2.955(4) ?
K1 O17 . 3.047(11) ?
K1 C5 . 3.170(5) ?
K1 C8 . 3.254(5) ?
K1 C1 1_565 3.477(5) ?
K1 C11 1_565 3.481(9) ?
C1 O3 . 1.215(6) ?
C1 O1 . 1.287(6) ?
C1 C2 . 1.552(6) ?
C2 O4 . 1.222(6) ?
C2 O2 . 1.284(6) ?
C3 O7 . 1.224(6) ?
C3 O5 . 1.280(6) ?
C3 C4 . 1.553(6) ?
C4 O8 . 1.221(5) ?
C4 O6 . 1.287(5) ?
C5 O11 . 1.223(6) ?
C5 O9 . 1.281(6) ?
C5 C6 . 1.543(7) ?
C6 O12 . 1.212(7) ?
C6 O10 . 1.293(6) ?
C7 O13 . 1.246(5) ?
C7 O15 . 1.254(5) ?
C7 C8 . 1.529(6) ?
C8 O16 . 1.245(5) ?
C8 O14 . 1.255(5) ?
C9 N1 . 1.315(10) ?
C9 C10 . 1.409(10) ?
C10 C11 . 1.380(16) ?
C11 C12 . 1.369(18) ?
C12 C13 . 1.398(10) ?
C13 N1 . 1.369(9) ?
C13 C14 . 1.443(12) ?
C14 N2 . 1.319(8) ?
C14 C15 . 1.415(11) ?
C15 C16 . 1.360(17) ?
C16 C17 . 1.339(18) ?
C17 C18 . 1.358(11) ?
C18 N2 . 1.320(10) ?
C19 N3 . 1.326(7) ?
C19 C20 . 1.387(8) ?
C20 C21 . 1.362(10) ?
C21 C22 . 1.383(10) ?
C22 C23 . 1.385(7) ?
C23 N3 . 1.347(6) ?
C23 C24 . 1.466(8) ?
C24 N4 . 1.348(6) ?
C24 C25 . 1.385(7) ?
C25 C26 . 1.400(10) ?
C26 C27 . 1.381(9) ?
C27 C28 . 1.374(8) ?
C28 N4 . 1.332(7) ?

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
O2 Cr1 O9 171.13(13) . . ?
O2 Cr1 O5 95.56(15) . . ?
O9 Cr1 O5 90.30(15) . . ?
O2 Cr1 O6 95.41(14) . . ?
O9 Cr1 O6 92.00(14) . . ?
O5 Cr1 O6 82.00(13) . . ?
O2 Cr1 O1 82.44(13) . . ?
O9 Cr1 O1 90.40(14) . . ?
O5 Cr1 O1 95.30(14) . . ?
O6 Cr1 O1 176.40(15) . . ?
O2 Cr1 O10 92.38(14) . . ?
O9 Cr1 O10 82.43(14) . . ?
O5 Cr1 O10 170.65(14) . . ?
O6 Cr1 O10 92.35(13) . . ?
O1 Cr1 O10 90.63(14) . . ?
O13 Cu1 N1 93.86(19) . . ?
O13 Cu1 N2 167.73(18) . . ?
N1 Cu1 N2 82.4(2) . . ?
O13 Cu1 O14 84.56(13) . . ?
N1 Cu1 O14 178.09(19) . . ?
N2 Cu1 O14 99.40(19) . . ?
O13 Cu1 O10 96.68(12) . 1_655 ?
N1 Cu1 O10 94.27(15) . 1_655 ?
N2 Cu1 O10 95.24(15) . 1_655 ?
O14 Cu1 O10 84.87(12) . 1_655 ?
O15 Cu2 N3 95.87(15) . . ?
O15 Cu2 N4 175.84(15) . . ?
N3 Cu2 N4 82.12(17) . . ?
O15 Cu2 O16 85.48(13) . . ?
N3 Cu2 O16 178.65(15) . . ?
N4 Cu2 O16 96.53(15) . . ?
O15 Cu2 O8 84.15(12) . 1_655 ?
N3 Cu2 O8 87.67(14) . 1_655 ?
N4 Cu2 O8 92.11(14) . 1_655 ?
O16 Cu2 O8 92.41(12) . 1_655 ?
O3 K1 O9 147.59(13) 1_565 . ?
O3 K1 O11 115.36(15) 1_565 . ?
O9 K1 O11 46.33(11) . . ?
O3 K1 O16 116.54(13) 1_565 . ?
O9 K1 O16 84.71(11) . . ?
O11 K1 O16 127.75(12) . . ?
O3 K1 O4 59.28(11) 1_565 1_565 ?
O9 K1 O4 99.44(12) . 1_565 ?
O11 K1 O4 112.18(14) . 1_565 ?
O16 K1 O4 89.41(11) . 1_565 ?
O3 K1 O14 144.00(13) 1_565 . ?
O9 K1 O14 68.32(11) . . ?
O11 K1 O14 92.88(12) . . ?
O16 K1 O14 44.47(8) . . ?
O4 K1 O14 131.68(11) 1_565 . ?
O3 K1 O17 90.6(2) 1_565 . ?
O9 K1 O17 100.06(17) . . ?
O11 K1 O17 65.3(3) . . ?
O16 K1 O17 119.2(4) . . ?
O4 K1 O17 146.6(3) 1_565 . ?
O14 K1 O17 81.0(3) . . ?
O3 K1 C5 133.05(15) 1_565 . ?
O9 K1 C5 23.66(12) . . ?
O11 K1 C5 22.68(12) . . ?
O16 K1 C5 107.09(12) . . ?
O4 K1 C5 106.71(13) 1_565 . ?
O14 K1 C5 80.75(12) . . ?
O17 K1 C5 82.4(2) . . ?
O3 K1 C8 135.47(14) 1_565 . ?
O9 K1 C8 72.08(11) . . ?
O11 K1 C8 108.72(12) . . ?
O16 K1 C8 22.42(9) . . ?
O4 K1 C8 109.40(12) 1_565 . ?
O14 K1 C8 22.67(9) . . ?
O17 K1 C8 102.3(3) . . ?
C5 K1 C8 91.15(13) . . ?
O3 K1 C1 16.51(11) 1_565 1_565 ?
O9 K1 C1 137.25(12) . 1_565 ?
O11 K1 C1 119.26(13) . 1_565 ?
O16 K1 C1 108.97(11) . 1_565 ?
O4 K1 C1 42.88(10) 1_565 1_565 ?
O14 K1 C1 147.51(11) . 1_565 ?
O17 K1 C1 106.9(2) . 1_565 ?
C5 K1 C1 130.97(13) . 1_565 ?
C8 K1 C1 130.73(12) . 1_565 ?
O3 K1 C11 73.7(2) 1_565 1_565 ?
O9 K1 C11 137.70(18) . 1_565 ?
O11 K1 C11 123.9(2) . 1_565 ?
O16 K1 C11 77.1(3) . 1_565 ?
O4 K1 C11 117.95(17) 1_565 1_565 ?
O14 K1 C11 72.0(2) . 1_565 ?
O17 K1 C11 59.1(4) . 1_565 ?
C5 K1 C11 135.26(18) . 1_565 ?
C8 K1 C11 77.1(3) . 1_565 ?
C1 K1 C11 85.01(17) 1_565 1_565 ?
O3 C1 O1 126.3(4) . . ?
O3 C1 C2 120.0(4) . . ?
O1 C1 C2 113.7(4) . . ?
O3 C1 K1 37.9(3) . 1_545 ?
O1 C1 K1 162.2(3) . 1_545 ?
C2 C1 K1 82.7(2) . 1_545 ?
O4 C2 O2 127.3(4) . . ?
O4 C2 C1 119.0(4) . . ?
O2 C2 C1 113.7(4) . . ?
O7 C3 O5 126.4(4) . . ?
O7 C3 C4 119.9(4) . . ?
O5 C3 C4 113.7(4) . . ?
O8 C4 O6 125.2(4) . . ?
O8 C4 C3 121.4(4) . . ?
O6 C4 C3 113.3(4) . . ?
O11 C5 O9 125.0(5) . . ?
O11 C5 C6 120.3(5) . . ?
O9 C5 C6 114.6(4) . . ?
O11 C5 K1 65.6(3) . . ?
O9 C5 K1 59.5(2) . . ?
C6 C5 K1 172.0(3) . . ?
O12 C6 O10 125.8(5) . . ?
O12 C6 C5 120.1(5) . . ?
O10 C6 C5 114.0(4) . . ?
O13 C7 O15 125.7(4) . . ?
O13 C7 C8 117.0(4) . . ?
O15 C7 C8 117.3(4) . . ?
O16 C8 O14 125.3(4) . . ?
O16 C8 C7 118.1(4) . . ?
O14 C8 C7 116.6(4) . . ?
O16 C8 K1 63.1(2) . . ?
O14 C8 K1 65.2(2) . . ?
C7 C8 K1 162.1(3) . . ?
N1 C9 C10 121.4(9) . . ?
C11 C10 C9 116.9(10) . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 K1 91.0(5) . 1_545 ?
C10 C11 K1 91.7(6) . 1_545 ?
C11 C12 C13 119.4(10) . . ?
N1 C13 C12 118.4(9) . . ?
N1 C13 C14 116.3(5) . . ?
C12 C13 C14 125.2(8) . . ?
N2 C14 C15 120.4(9) . . ?
N2 C14 C13 114.8(5) . . ?
C15 C14 C13 124.6(8) . . ?
C16 C15 C14 118.4(9) . . ?
C17 C16 C15 119.8(9) . . ?
C16 C17 C18 119.5(12) . . ?
N2 C18 C17 122.7(10) . . ?
N3 C19 C20 121.8(6) . . ?
C21 C20 C19 118.6(6) . . ?
C20 C21 C22 120.2(5) . . ?
C21 C22 C23 118.5(6) . . ?
N3 C23 C22 120.8(5) . . ?
N3 C23 C24 115.3(4) . . ?
C22 C23 C24 123.8(5) . . ?
N4 C24 C25 121.0(5) . . ?
N4 C24 C23 114.9(4) . . ?
C25 C24 C23 124.0(5) . . ?
C24 C25 C26 118.4(5) . . ?
C27 C26 C25 120.0(5) . . ?
C28 C27 C26 117.7(6) . . ?
N4 C28 C27 123.3(5) . . ?
C9 N1 C13 122.3(6) . . ?
C9 N1 Cu1 125.5(5) . . ?
C13 N1 Cu1 112.0(5) . . ?
C14 N2 C18 119.3(6) . . ?
C14 N2 Cu1 114.5(5) . . ?
C18 N2 Cu1 125.9(5) . . ?
C19 N3 C23 120.1(4) . . ?
C19 N3 Cu2 126.2(3) . . ?
C23 N3 Cu2 113.7(3) . . ?
C28 N4 C24 119.6(4) . . ?
C28 N4 Cu2 126.5(3) . . ?
C24 N4 Cu2 113.9(3) . . ?
C1 O1 Cr1 112.7(3) . . ?
C2 O2 Cr1 114.2(3) . . ?
C1 O3 K1 125.6(3) . 1_545 ?
C2 O4 K1 115.2(3) . 1_545 ?
C3 O5 Cr1 114.9(3) . . ?
C4 O6 Cr1 115.1(3) . . ?
C5 O9 Cr1 114.0(3) . . ?
C5 O9 K1 96.9(3) . . ?
Cr1 O9 K1 148.47(17) . . ?
C6 O10 Cr1 113.5(3) . . ?
C5 O11 K1 91.7(4) . . ?
C7 O13 Cu1 111.4(3) . . ?
C8 O14 Cu1 110.5(3) . . ?
C8 O14 K1 92.2(2) . . ?
Cu1 O14 K1 150.08(15) . . ?
C7 O15 Cu2 109.8(3) . . ?
C8 O16 Cu2 109.3(3) . . ?
C8 O16 K1 94.4(3) . . ?
Cu2 O16 K1 149.20(14) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_lidija_p7_zuti_100k
_database_code_depnum_ccdc_archive 'CCDC 1896155'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_date             2019-01-22T13:28:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C13 H7 Cr1 Cu1 N2 O5.5'
_chemical_formula_sum            'C13 H8 Cr1 Cu1 N2 O5.5'
_chemical_formula_weight         395.75

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.2322(6)
_cell_length_b                   9.7882(8)
_cell_length_c                   10.0034(6)
_cell_angle_alpha                91.630(6)
_cell_angle_beta                 109.709(7)
_cell_angle_gamma                95.890(7)
_cell_volume                     661.63(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1701
_cell_measurement_theta_min      4.5479
_cell_measurement_theta_max      75.8996
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.75634
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            4683
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_theta_min         4.552
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             2593
_reflns_number_gt                2144
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1772
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         2593
_refine_ls_number_parameters     217
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.17305(10) 0.17920(7) 0.70879(6) 0.0253(2) Uani d 1 . . Cu
O5 0.0929(5) -0.0219(4) 0.6830(3) 0.0273(7) Uani d 1 . . O
O6 0.0737(5) 0.1751(4) 0.4981(3) 0.0281(7) Uani d 1 . . O
C1 0.0047(7) -0.0573(5) 0.5527(5) 0.0240(9) Uani d 1 . . C
N2 0.2160(6) 0.3831(4) 0.7306(4) 0.0272(8) Uani d 1 . . N
N1 0.2164(6) 0.1976(5) 0.9176(4) 0.0273(8) Uani d 1 . . N
C11 0.2208(7) 0.4726(6) 0.6354(5) 0.0306(10) Uani d 1 . . C
H11 0.214101 0.439903 0.545521 0.037 Uiso calc 1 . . H
C10 0.2355(7) 0.6157(5) 0.6647(5) 0.0319(10) Uani d 1 . . C
H10 0.238583 0.676308 0.59528 0.038 Uiso calc 1 . . H
C9 0.2453(7) 0.6645(5) 0.7978(5) 0.0302(9) Uani d 1 . . C
H9 0.251061 0.758432 0.818391 0.036 Uiso calc 1 . . H
C8 0.2465(7) 0.5706(5) 0.9027(5) 0.0286(9) Uani d 1 . . C
C7 0.2313(6) 0.4321(5) 0.8629(4) 0.0253(9) Uani d 1 . . C
C6 0.2289(7) 0.3298(5) 0.9631(4) 0.0259(9) Uani d 1 . . C
C5 0.2409(7) 0.3711(6) 1.1020(5) 0.0294(10) Uani d 1 . . C
C4 0.2351(7) 0.2636(6) 1.1937(5) 0.0334(11) Uani d 1 . . C
H4 0.240275 0.284521 1.286234 0.04 Uiso calc 1 . . H
C3 0.2220(8) 0.1308(6) 1.1462(5) 0.0364(11) Uani d 1 . . C
H3 0.217915 0.060484 1.206174 0.044 Uiso calc 1 . . H
C2 0.2145(8) 0.0990(6) 1.0064(5) 0.0325(10) Uani d 1 . . C
H2 0.208178 0.007655 0.975325 0.039 Uiso calc 1 . . H
C13 0.2593(8) 0.6108(6) 1.0455(5) 0.0338(10) Uani d 1 . . C
H13 0.269126 0.703713 1.072625 0.041 Uiso calc 1 . . H
C12 0.2572(7) 0.5156(6) 1.1411(5) 0.0325(10) Uani d 1 . . C
H12 0.26647 0.543993 1.232868 0.039 Uiso calc 1 . . H
Cr1 0.57261(15) 0.15016(10) 0.60703(9) 0.0364(3) Uani d 1 . . Cr
O1 0.4811(5) 0.1354(4) 0.7341(3) 0.0314(7) Uani d 1 . . O
O2 0.4987(7) 0.2791(6) 0.5172(5) 0.0533(12) Uani d 1 . . O
O4A 0.8167(13) 0.2010(11) 0.6968(11) 0.040(2) Uani d 0.5 . . O
O4B 0.7938(14) 0.1466(13) 0.6472(12) 0.045(2) Uani d 0.5 . . O
O3 0.5834(15) -0.0135(10) 0.5288(10) 0.052(2) Uani d 0.5 . . O



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 . 1.978(4) ?
Cu1 O6 . 1.982(3) ?
Cu1 N2 . 1.983(4) ?
Cu1 N1 . 2.005(4) ?
Cu1 O1 . 2.244(3) ?
O5 C1 . 1.262(6) ?
O6 C1 2_556 1.244(6) ?
C1 C1 2_556 1.552(8) ?
N2 C11 . 1.318(6) ?
N2 C7 . 1.359(6) ?
N1 C2 . 1.332(6) ?
N1 C6 . 1.343(7) ?
C11 C10 . 1.409(8) ?
C11 H11 . 0.93 ?
C10 C9 . 1.378(7) ?
C10 H10 . 0.93 ?
C9 C8 . 1.414(7) ?
C9 H9 . 0.93 ?
C8 C7 . 1.384(7) ?
C8 C13 . 1.441(7) ?
C7 C6 . 1.441(6) ?
C6 C5 . 1.408(6) ?
C5 C4 . 1.422(7) ?
C5 C12 . 1.439(8) ?
C4 C3 . 1.354(9) ?
C4 H4 . 0.93 ?
C3 C2 . 1.406(7) ?
C3 H3 . 0.93 ?
C2 H2 . 0.93 ?
C13 C12 . 1.357(8) ?
C13 H13 . 0.93 ?
C12 H12 . 0.93 ?
Cr1 O4B . 1.516(9) ?
Cr1 O2 . 1.602(5) ?
Cr1 O1 . 1.623(3) ?
Cr1 O4A . 1.702(9) ?
Cr1 O3 . 1.783(9) ?
Cr1 O3 2_656 1.861(9) ?
O4A O4B . 0.685(11) ?
O3 O3 2_656 1.21(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
O5 Cu1 O6 85.61(14) . . ?
O5 Cu1 N2 172.38(16) . . ?
O6 Cu1 N2 93.24(15) . . ?
O5 Cu1 N1 96.47(16) . . ?
O6 Cu1 N1 167.45(16) . . ?
N2 Cu1 N1 83.05(17) . . ?
O5 Cu1 O1 87.87(14) . . ?
O6 Cu1 O1 96.72(13) . . ?
N2 Cu1 O1 99.74(15) . . ?
N1 Cu1 O1 95.73(14) . . ?
C1 O5 Cu1 110.0(3) . . ?
C1 O6 Cu1 110.0(3) 2_556 . ?
O6 C1 O5 125.9(4) 2_556 . ?
O6 C1 C1 117.5(5) 2_556 2_556 ?
O5 C1 C1 116.5(5) . 2_556 ?
C11 N2 C7 118.2(4) . . ?
C11 N2 Cu1 129.5(3) . . ?
C7 N2 Cu1 112.2(3) . . ?
C2 N1 C6 119.4(4) . . ?
C2 N1 Cu1 128.9(4) . . ?
C6 N1 Cu1 111.3(3) . . ?
N2 C11 C10 122.5(4) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C7 C8 C9 117.0(4) . . ?
C7 C8 C13 119.2(4) . . ?
C9 C8 C13 123.9(5) . . ?
N2 C7 C8 123.9(4) . . ?
N2 C7 C6 115.8(4) . . ?
C8 C7 C6 120.4(4) . . ?
N1 C6 C5 123.3(4) . . ?
N1 C6 C7 117.1(4) . . ?
C5 C6 C7 119.6(5) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 C12 119.0(4) . . ?
C4 C5 C12 125.0(4) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
N1 C2 C3 121.2(5) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C12 C13 C8 121.1(5) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C13 C12 C5 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C5 C12 H12 119.6 . . ?
O4B Cr1 O2 112.5(4) . . ?
O4B Cr1 O1 116.9(4) . . ?
O2 Cr1 O1 110.6(2) . . ?
O4B Cr1 O4A 23.7(4) . . ?
O2 Cr1 O4A 103.7(4) . . ?
O1 Cr1 O4A 102.7(4) . . ?
O4B Cr1 O3 78.1(6) . . ?
O2 Cr1 O3 123.8(4) . . ?
O1 Cr1 O3 111.8(4) . . ?
O4A Cr1 O3 101.1(5) . . ?
O4B Cr1 O3 114.9(6) . 2_656 ?
O2 Cr1 O3 97.0(4) . 2_656 ?
O1 Cr1 O3 102.9(3) . 2_656 ?
O4A Cr1 O3 138.6(4) . 2_656 ?
O3 Cr1 O3 38.7(6) . 2_656 ?
Cr1 O1 Cu1 122.73(18) . . ?
O4B O4A Cr1 62.8(12) . . ?
O4A O4B Cr1 93.5(12) . . ?
O3 O3 Cr1 74.2(8) 2_656 . ?
O3 O3 Cr1 67.2(8) 2_656 2_656 ?
Cr1 O3 Cr1 141.3(6) . 2_656 ?

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
Cu1 O5 C1 O6 -175.8(4) . . . 2_556 ?
Cu1 O5 C1 C1 4.6(6) . . . 2_556 ?
C7 N2 C11 C10 -1.8(7) . . . . ?
Cu1 N2 C11 C10 174.2(4) . . . . ?
N2 C11 C10 C9 0.0(8) . . . . ?
C11 C10 C9 C8 2.0(7) . . . . ?
C10 C9 C8 C7 -2.0(7) . . . . ?
C10 C9 C8 C13 179.1(5) . . . . ?
C11 N2 C7 C8 1.7(7) . . . . ?
Cu1 N2 C7 C8 -174.9(4) . . . . ?
C11 N2 C7 C6 -178.9(4) . . . . ?
Cu1 N2 C7 C6 4.5(5) . . . . ?
C9 C8 C7 N2 0.2(7) . . . . ?
C13 C8 C7 N2 179.2(4) . . . . ?
C9 C8 C7 C6 -179.2(4) . . . . ?
C13 C8 C7 C6 -0.2(7) . . . . ?
C2 N1 C6 C5 0.2(7) . . . . ?
Cu1 N1 C6 C5 174.0(4) . . . . ?
C2 N1 C6 C7 179.7(4) . . . . ?
Cu1 N1 C6 C7 -6.5(5) . . . . ?
N2 C7 C6 N1 1.4(6) . . . . ?
C8 C7 C6 N1 -179.2(4) . . . . ?
N2 C7 C6 C5 -179.0(4) . . . . ?
C8 C7 C6 C5 0.4(7) . . . . ?
N1 C6 C5 C4 -1.2(7) . . . . ?
C7 C6 C5 C4 179.2(4) . . . . ?
N1 C6 C5 C12 179.0(4) . . . . ?
C7 C6 C5 C12 -0.6(7) . . . . ?
C6 C5 C4 C3 1.0(7) . . . . ?
C12 C5 C4 C3 -179.2(5) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
C6 N1 C2 C3 1.1(7) . . . . ?
Cu1 N1 C2 C3 -171.5(4) . . . . ?
C4 C3 C2 N1 -1.3(8) . . . . ?
C7 C8 C13 C12 0.2(7) . . . . ?
C9 C8 C13 C12 179.1(5) . . . . ?
C8 C13 C12 C5 -0.4(7) . . . . ?
C6 C5 C12 C13 0.6(7) . . . . ?
C4 C5 C12 C13 -179.2(5) . . . . ?
O4B Cr1 O1 Cu1 167.6(6) . . . . ?
O2 Cr1 O1 Cu1 37.2(3) . . . . ?
O4A Cr1 O1 Cu1 147.4(4) . . . . ?
O3 Cr1 O1 Cu1 -105.0(4) . . . . ?
O3 Cr1 O1 Cu1 -65.5(4) 2_656 . . . ?
O2 Cr1 O4A O4B -115.0(15) . . . . ?
O1 Cr1 O4A O4B 129.8(14) . . . . ?
O3 Cr1 O4A O4B 14.1(16) . . . . ?
O3 Cr1 O4A O4B 2.8(19) 2_656 . . . ?
O2 Cr1 O4B O4A 72.3(15) . . . . ?
O1 Cr1 O4B O4A -57.2(16) . . . . ?
O3 Cr1 O4B O4A -165.8(16) . . . . ?
O3 Cr1 O4B O4A -178.0(14) 2_656 . . . ?
O4B Cr1 O3 O3 -162.2(11) . . . 2_656 ?
O2 Cr1 O3 O3 -53.1(11) . . . 2_656 ?
O1 Cr1 O3 O3 83.3(10) . . . 2_656 ?
O4A Cr1 O3 O3 -168.0(9) . . . 2_656 ?
O4B Cr1 O3 Cr1 -162.2(11) . . . 2_656 ?
O2 Cr1 O3 Cr1 -53.1(11) . . . 2_656 ?
O1 Cr1 O3 Cr1 83.3(10) . . . 2_656 ?
O4A Cr1 O3 Cr1 -168.0(9) . . . 2_656 ?
O3 Cr1 O3 Cr1 -0.0020(10) 2_656 . . 2_656 ?


####################################################################### 
# 
# 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_lidija_p69
_database_code_depnum_ccdc_archive 'CCDC 1896154'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-02-08 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_date             2019-01-22T14:14:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C28 H22 Cr1 Cu2 N5 O17'
_chemical_formula_sum            'C28 H22 Cr1 Cu2 N5 O17'
_chemical_formula_weight         879.58

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.8102(2)
_cell_length_b                   9.8600(4)
_cell_length_c                   21.4368(9)
_cell_angle_alpha                80.494(3)
_cell_angle_beta                 88.882(3)
_cell_angle_gamma                81.638(3)
_cell_volume                     1610.82(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8318
_cell_measurement_theta_min      4.1786
_cell_measurement_theta_max      75.8166
_cell_measurement_temperature    293(2)
_exptl_crystal_description       rod
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             886
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.77446
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            13929
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_theta_min         4.182
_diffrn_reflns_theta_max         75.999
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             6574
_reflns_number_gt                6120
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1307
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_restrained_S_all      12.422
_refine_ls_number_reflns         6574
_refine_ls_number_parameters     496
_refine_ls_number_restraints     16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+0.6032P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C17 0.1476(8) 0.2198(8) 0.0021(2) 0.0976(18) Uani d 1 . . C
H17 0.087703 0.301151 -0.020225 0.117 Uiso calc 1 . . H
Cu2 0.27523(6) 0.33679(4) 0.37687(2) 0.03892(13) Uani d 1 . . Cu
Cu1 0.34941(6) 0.07593(4) 0.18741(2) 0.04190(13) Uani d 1 . . Cu
O15 0.3371(3) 0.1431(2) 0.36272(9) 0.0374(4) Uani d 1 . . O
O13 0.3697(3) 0.03143(19) 0.27978(10) 0.0401(4) Uani d 1 . . O
O16 0.2533(3) 0.38457(19) 0.28324(9) 0.0366(4) Uani d 1 . . O
O14 0.2849(3) 0.2697(2) 0.20169(9) 0.0382(4) Uani d 1 . . O
N3 0.2964(3) 0.2929(3) 0.46981(11) 0.0399(5) Uani d 1 . . N
N4 0.2294(3) 0.5301(3) 0.39489(12) 0.0399(5) Uani d 1 . . N
N1 0.4281(3) -0.1155(3) 0.17488(17) 0.0543(7) Uani d 1 . . N
N2 0.2859(4) 0.0993(4) 0.09712(13) 0.0546(7) Uani d 1 . . N
C7 0.3359(3) 0.1381(3) 0.30487(12) 0.0331(5) Uani d 1 . . C
C8 0.2879(3) 0.2759(3) 0.25957(12) 0.0321(5) Uani d 1 . . C
C19 0.3290(5) 0.1660(4) 0.50440(16) 0.0545(8) Uani d 1 . . C
H19 0.347774 0.089217 0.483813 0.065 Uiso calc 1 . . H
C20 0.3358(6) 0.1452(5) 0.56935(18) 0.0676(10) Uani d 1 . . C
H20 0.358463 0.055945 0.592401 0.081 Uiso calc 1 . . H
C21 0.3083(6) 0.2592(5) 0.59957(16) 0.0708(11) Uani d 1 . . C
H21 0.312285 0.247385 0.643495 0.085 Uiso calc 1 . . H
C22 0.2749(6) 0.3907(5) 0.56475(16) 0.0615(9) Uani d 1 . . C
H22 0.255357 0.468541 0.584623 0.074 Uiso calc 1 . . H
C23 0.2711(4) 0.4044(3) 0.49922(13) 0.0425(6) Uani d 1 . . C
C24 0.2362(4) 0.5394(3) 0.45629(14) 0.0419(6) Uani d 1 . . C
C35 0.2134(5) 0.6671(4) 0.47667(18) 0.0604(9) Uani d 1 . . C
H25 0.218398 0.672579 0.519485 0.073 Uiso calc 1 . . H
C26 0.1830(6) 0.7860(4) 0.4320(2) 0.0682(10) Uani d 1 . . C
H26 0.168112 0.872696 0.444724 0.082 Uiso calc 1 . . H
C27 0.1747(6) 0.7772(4) 0.3692(2) 0.0645(9) Uani d 1 . . C
H27 0.153723 0.856937 0.338844 0.077 Uiso calc 1 . . H
C28 0.1984(5) 0.6467(3) 0.35183(16) 0.0510(7) Uani d 1 . . C
H28 0.192749 0.639429 0.30924 0.061 Uiso calc 1 . . H
C9 0.4842(5) -0.2203(4) 0.2204(3) 0.0726(12) Uani d 1 . . C
H9 0.498547 -0.203323 0.26126 0.087 Uiso calc 1 . . H
C10 0.5217(6) -0.3554(5) 0.2076(4) 0.105(2) Uani d 1 . . C
H10 0.559329 -0.429554 0.239347 0.127 Uiso calc 1 . . H
C11 0.5010(6) -0.3754(6) 0.1462(4) 0.111(3) Uani d 1 . . C
H11 0.524806 -0.464626 0.136414 0.133 Uiso calc 1 . . H
C12 0.4463(7) -0.2666(6) 0.0996(3) 0.0947(19) Uani d 1 . . C
H12 0.436771 -0.280863 0.058061 0.114 Uiso calc 1 . . H
C13 0.4056(5) -0.1360(5) 0.1147(2) 0.0698(13) Uani d 1 . . C
C14 0.3240(5) -0.0144(5) 0.07112(19) 0.0615(10) Uani d 1 . . C
C15 0.2726(8) -0.0116(7) 0.0070(3) 0.0937(19) Uani d 1 . . C
H15 0.298965 -0.090141 -0.012157 0.112 Uiso calc 1 . . H
C16 0.1848(9) 0.1076(8) -0.0255(2) 0.103(2) Uani d 1 . . C
H16 0.150516 0.110822 -0.067079 0.123 Uiso calc 1 . . H
C18 0.1980(6) 0.2155(5) 0.06397(18) 0.0697(11) Uani d 1 . . C
Cr1 -0.17871(5) 0.14863(4) 0.23631(2) 0.03186(12) Uani d 1 . . Cr
O10 -0.3417(2) 0.1509(2) 0.16560(9) 0.0372(4) Uani d 1 . . O
O12 -0.4215(4) 0.2750(3) 0.07106(12) 0.0635(7) Uani d 1 . . O
O9 -0.1345(3) 0.3257(2) 0.18458(11) 0.0424(4) Uani d 1 . . O
O11 -0.1703(3) 0.4395(3) 0.08647(13) 0.0604(6) Uani d 1 . . O
O2 -0.2158(3) -0.0409(2) 0.27438(9) 0.0400(4) Uani d 1 . . O
O4 -0.1393(3) -0.2608(2) 0.25904(12) 0.0534(5) Uani d 1 . . O
O1 0.0090(2) 0.0456(2) 0.19171(10) 0.0401(4) Uani d 1 . . O
O3 0.0589(3) -0.1583(2) 0.15851(13) 0.0545(6) Uani d 1 . . O
O6 -0.3588(2) 0.2434(2) 0.28562(9) 0.0396(4) Uani d 1 . . O
O8 -0.3954(3) 0.3447(3) 0.37141(11) 0.0504(5) Uani d 1 . . O
O5 -0.0291(2) 0.1779(2) 0.30431(10) 0.0431(4) Uani d 1 . . O
O7 -0.0327(3) 0.3042(3) 0.38202(11) 0.0525(6) Uani d 1 . . O
C6 -0.3335(4) 0.2503(3) 0.11939(14) 0.0394(6) Uani d 1 . . C
C5 -0.2010(4) 0.3475(3) 0.12915(15) 0.0410(6) Uani d 1 . . C
C2 -0.1320(3) -0.1366(3) 0.24673(13) 0.0371(5) Uani d 1 . . C
C1 -0.0105(3) -0.0816(3) 0.19399(13) 0.0365(5) Uani d 1 . . C
C4 -0.3046(3) 0.2862(3) 0.33410(13) 0.0368(5) Uani d 1 . . C
C3 -0.1041(3) 0.2550(3) 0.34238(13) 0.0396(6) Uani d 1 . . C
N5 0.0739(5) -0.4429(3) 0.1644(2) 0.0661(9) Uani d 1 . . N
H1N 0.037(6) -0.354(3) 0.174(2) 0.099 Uiso d 1 . . H
H2N 0.132(6) -0.494(5) 0.1998(16) 0.099 Uiso d 1 . . H
H3N -0.019(5) -0.485(5) 0.155(2) 0.099 Uiso d 1 . . H
H4N 0.136(6) -0.431(5) 0.1270(15) 0.099 Uiso d 1 . . H
O17 -0.2834(6) 0.4866(4) -0.04442(17) 0.0910(10) Uani d 1 . . O
H17A -0.276(5) 0.411(2) -0.0105(8) 0.136 Uiso d 1 . . H
H17B -0.307(9) 0.549(3) -0.0162(16) 0.136 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C17 C16 . 1.332(9) ?
C17 C18 . 1.382(6) ?
C17 H17 . 0.93 ?
Cu2 O15 . 1.9721(19) ?
Cu2 N3 . 1.973(2) ?
Cu2 N4 . 1.988(2) ?
Cu2 O16 . 1.9893(18) ?
Cu2 O7 . 2.470(2) ?
Cu2 O8 1_655 2.585(2) ?
Cu2 Cu1 . 5.1352(6) ?
Cu2 Cr1 . 5.4099(6) ?
Cu1 N1 . 1.959(3) ?
Cu1 O13 . 1.960(2) ?
Cu1 N2 . 1.976(3) ?
Cu1 O14 . 1.9757(19) ?
Cu1 O10 1_655 2.6359(19) ?
Cu1 O1 . 2.716(2) ?
Cu1 Cr1 . 4.2243(6) ?
O15 C7 . 1.250(3) ?
O13 C7 . 1.251(3) ?
O16 C8 . 1.253(3) ?
O14 C8 . 1.253(3) ?
N3 C19 . 1.337(4) ?
N3 C23 . 1.344(4) ?
N4 C24 . 1.337(4) ?
N4 C28 . 1.345(4) ?
N1 C9 . 1.329(6) ?
N1 C13 . 1.357(6) ?
N2 C14 . 1.327(5) ?
N2 C18 . 1.345(6) ?
C7 C8 . 1.536(4) ?
C19 C20 . 1.374(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.376(7) ?
C20 H20 . 0.93 ?
C21 C22 . 1.377(6) ?
C21 H21 . 0.93 ?
C22 C23 . 1.389(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.481(5) ?
C24 C35 . 1.386(5) ?
C35 C26 . 1.380(6) ?
C35 H25 . 0.93 ?
C26 C27 . 1.368(6) ?
C26 H26 . 0.93 ?
C27 C28 . 1.383(5) ?
C27 H27 . 0.93 ?
C28 H28 . 0.93 ?
C9 C10 . 1.393(6) ?
C9 H9 . 0.93 ?
C10 C11 . 1.378(10) ?
C10 H10 . 0.93 ?
C11 C12 . 1.365(10) ?
C11 H11 . 0.93 ?
C12 C13 . 1.370(6) ?
C12 H12 . 0.93 ?
C13 C14 . 1.465(7) ?
C14 C15 . 1.435(7) ?
C15 C16 . 1.360(9) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
Cr1 O6 . 1.9635(19) ?
Cr1 O5 . 1.9689(19) ?
Cr1 O2 . 1.972(2) ?
Cr1 O9 . 1.979(2) ?
Cr1 O1 . 1.9821(19) ?
Cr1 O10 . 1.9933(18) ?
O10 C6 . 1.280(4) ?
O12 C6 . 1.225(4) ?
O9 C5 . 1.279(4) ?
O11 C5 . 1.224(4) ?
O2 C2 . 1.289(3) ?
O4 C2 . 1.218(4) ?
O1 C1 . 1.278(3) ?
O3 C1 . 1.224(3) ?
O6 C4 . 1.285(3) ?
O8 C4 . 1.219(3) ?
O5 C3 . 1.282(3) ?
O7 C3 . 1.225(4) ?
C6 C5 . 1.548(4) ?
C2 C1 . 1.542(4) ?
C4 C3 . 1.559(4) ?
N5 H1N . 0.939(18) ?
N5 H2N . 0.923(18) ?
N5 H3N . 0.928(18) ?
N5 H4N . 0.927(17) ?
O17 H17A . 0.945(10) ?
O17 H17B . 0.929(10) ?

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
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O15 Cu2 N3 95.35(9) . . ?
O15 Cu2 N4 175.65(9) . . ?
N3 Cu2 N4 82.08(10) . . ?
O15 Cu2 O16 85.63(8) . . ?
N3 Cu2 O16 179.01(9) . . ?
N4 Cu2 O16 96.93(9) . . ?
O15 Cu2 O7 89.29(8) . . ?
N3 Cu2 O7 91.19(9) . . ?
N4 Cu2 O7 94.26(9) . . ?
O16 Cu2 O7 88.94(8) . . ?
O15 Cu2 O8 85.07(8) . 1_655 ?
N3 Cu2 O8 88.52(9) . 1_655 ?
N4 Cu2 O8 91.34(9) . 1_655 ?
O16 Cu2 O8 91.45(8) . 1_655 ?
O7 Cu2 O8 174.30(8) . 1_655 ?
O15 Cu2 Cu1 42.64(5) . . ?
N3 Cu2 Cu1 137.99(8) . . ?
N4 Cu2 Cu1 139.79(7) . . ?
O16 Cu2 Cu1 42.99(5) . . ?
O7 Cu2 Cu1 89.02(5) . . ?
O8 Cu2 Cu1 87.40(5) 1_655 . ?
O15 Cu2 Cr1 64.26(6) . . ?
N3 Cu2 Cr1 125.19(8) . . ?
N4 Cu2 Cr1 120.09(7) . . ?
O16 Cu2 Cr1 55.38(6) . . ?
O7 Cu2 Cr1 42.43(5) . . ?
O8 Cu2 Cr1 134.45(5) 1_655 . ?
Cu1 Cu2 Cr1 47.142(8) . . ?
N1 Cu1 O13 93.94(12) . . ?
N1 Cu1 N2 82.44(14) . . ?
O13 Cu1 N2 167.78(10) . . ?
N1 Cu1 O14 176.43(10) . . ?
O13 Cu1 O14 84.85(8) . . ?
N2 Cu1 O14 99.42(11) . . ?
N1 Cu1 O10 93.22(9) . 1_655 ?
O13 Cu1 O10 97.08(8) . 1_655 ?
N2 Cu1 O10 94.79(9) . 1_655 ?
O14 Cu1 O10 83.61(7) . 1_655 ?
N1 Cu1 O1 94.21(9) . . ?
O13 Cu1 O1 91.64(8) . . ?
N2 Cu1 O1 77.05(9) . . ?
O14 Cu1 O1 89.19(7) . . ?
O10 Cu1 O1 168.12(6) 1_655 . ?
N1 Cu1 Cr1 113.48(8) . . ?
O13 Cu1 Cr1 80.35(6) . . ?
N2 Cu1 Cr1 90.35(8) . . ?
O14 Cu1 Cr1 69.66(6) . . ?
O10 Cu1 Cr1 153.27(4) 1_655 . ?
O1 Cu1 Cr1 21.89(4) . . ?
N1 Cu1 Cu2 136.06(11) . . ?
O13 Cu1 Cu2 42.23(5) . . ?
N2 Cu1 Cu2 140.87(10) . . ?
O14 Cu1 Cu2 42.62(5) . . ?
O10 Cu1 Cu2 90.26(4) 1_655 . ?
O1 Cu1 Cu2 90.81(4) . . ?
Cr1 Cu1 Cu2 69.846(10) . . ?
C7 O15 Cu2 110.11(17) . . ?
C7 O13 Cu1 111.50(17) . . ?
C8 O16 Cu2 109.20(16) . . ?
C8 O14 Cu1 110.56(17) . . ?
C19 N3 C23 119.2(3) . . ?
C19 N3 Cu2 126.3(2) . . ?
C23 N3 Cu2 114.4(2) . . ?
C24 N4 C28 119.6(3) . . ?
C24 N4 Cu2 114.1(2) . . ?
C28 N4 Cu2 126.3(2) . . ?
C9 N1 C13 121.5(4) . . ?
C9 N1 Cu1 125.1(3) . . ?
C13 N1 Cu1 113.2(3) . . ?
C14 N2 C18 120.4(4) . . ?
C14 N2 Cu1 114.7(3) . . ?
C18 N2 Cu1 124.7(3) . . ?
O15 C7 O13 126.5(2) . . ?
O15 C7 C8 117.3(2) . . ?
O13 C7 C8 116.2(2) . . ?
O16 C8 O14 125.4(2) . . ?
O16 C8 C7 117.8(2) . . ?
O14 C8 C7 116.9(2) . . ?
N3 C19 C20 122.2(4) . . ?
N3 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120 . . ?
C22 C21 H21 120 . . ?
C21 C22 C23 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N3 C23 C22 121.5(3) . . ?
N3 C23 C24 114.6(2) . . ?
C22 C23 C24 123.9(3) . . ?
N4 C24 C35 121.4(3) . . ?
N4 C24 C23 114.8(3) . . ?
C35 C24 C23 123.9(3) . . ?
C26 C35 C24 118.5(3) . . ?
C26 C35 H25 120.7 . . ?
C24 C35 H25 120.7 . . ?
C27 C26 C35 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C35 C26 H26 119.8 . . ?
C26 C27 C28 118.3(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N4 C28 C27 121.8(3) . . ?
N4 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
N1 C9 C10 120.6(5) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 119.8(6) . . ?
N1 C13 C14 115.5(3) . . ?
C12 C13 C14 124.5(5) . . ?
N2 C14 C15 119.3(5) . . ?
N2 C14 C13 114.1(3) . . ?
C15 C14 C13 126.4(4) . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N2 C18 C17 121.0(5) . . ?
O6 Cr1 O5 82.18(8) . . ?
O6 Cr1 O2 95.36(9) . . ?
O5 Cr1 O2 96.18(9) . . ?
O6 Cr1 O9 92.44(9) . . ?
O5 Cr1 O9 90.69(9) . . ?
O2 Cr1 O9 170.23(9) . . ?
O6 Cr1 O1 176.31(9) . . ?
O5 Cr1 O1 95.22(8) . . ?
O2 Cr1 O1 82.28(8) . . ?
O9 Cr1 O1 90.21(9) . . ?
O6 Cr1 O10 92.68(8) . . ?
O5 Cr1 O10 171.06(9) . . ?
O2 Cr1 O10 91.55(8) . . ?
O9 Cr1 O10 82.19(8) . . ?
O1 Cr1 O10 90.23(9) . . ?
O6 Cr1 Cu1 148.15(6) . . ?
O5 Cr1 Cu1 68.81(6) . . ?
O2 Cr1 Cu1 100.40(6) . . ?
O9 Cr1 Cu1 75.61(6) . . ?
O1 Cr1 Cu1 30.73(6) . . ?
O10 Cr1 Cu1 114.20(6) . . ?
O6 Cr1 Cu2 85.61(5) . . ?
O5 Cr1 Cu2 14.90(7) . . ?
O2 Cr1 Cu2 110.40(6) . . ?
O9 Cr1 Cu2 76.02(6) . . ?
O1 Cr1 Cu2 92.54(6) . . ?
O10 Cr1 Cu2 158.05(6) . . ?
Cu1 Cr1 Cu2 63.012(9) . . ?
C6 O10 Cr1 113.93(17) . . ?
C5 O9 Cr1 113.65(17) . . ?
C2 O2 Cr1 113.69(17) . . ?
C1 O1 Cr1 112.11(17) . . ?
C1 O1 Cu1 111.13(16) . . ?
Cr1 O1 Cu1 127.38(9) . . ?
C4 O6 Cr1 115.40(16) . . ?
C3 O5 Cr1 114.66(17) . . ?
C3 O7 Cu2 123.56(19) . . ?
O12 C6 O10 126.4(3) . . ?
O12 C6 C5 119.5(3) . . ?
O10 C6 C5 114.2(2) . . ?
O11 C5 O9 124.7(3) . . ?
O11 C5 C6 120.6(3) . . ?
O9 C5 C6 114.7(3) . . ?
O4 C2 O2 126.5(3) . . ?
O4 C2 C1 119.8(3) . . ?
O2 C2 C1 113.7(2) . . ?
O3 C1 O1 125.2(3) . . ?
O3 C1 C2 120.2(3) . . ?
O1 C1 C2 114.7(2) . . ?
O8 C4 O6 125.6(2) . . ?
O8 C4 C3 121.2(2) . . ?
O6 C4 C3 113.2(2) . . ?
O7 C3 O5 126.2(3) . . ?
O7 C3 C4 120.2(2) . . ?
O5 C3 C4 113.7(2) . . ?
H1N N5 H2N 106(3) . . ?
H1N N5 H3N 111(3) . . ?
H2N N5 H3N 110(3) . . ?
H1N N5 H4N 107(2) . . ?
H2N N5 H4N 118(3) . . ?
H3N N5 H4N 105(3) . . ?
H17A O17 H17B 90.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O15 C7 O13 179.7(2) . . . . ?
Cu2 O15 C7 C8 -0.4(3) . . . . ?
Cu1 O13 C7 O15 179.7(2) . . . . ?
Cu1 O13 C7 C8 -0.1(3) . . . . ?
Cu2 O16 C8 O14 179.4(2) . . . . ?
Cu2 O16 C8 C7 0.2(3) . . . . ?
Cu1 O14 C8 O16 179.9(2) . . . . ?
Cu1 O14 C8 C7 -0.9(3) . . . . ?
O15 C7 C8 O16 0.1(4) . . . . ?
O13 C7 C8 O16 180.0(2) . . . . ?
O15 C7 C8 O14 -179.1(2) . . . . ?
O13 C7 C8 O14 0.7(4) . . . . ?
C23 N3 C19 C20 0.8(5) . . . . ?
Cu2 N3 C19 C20 -177.8(3) . . . . ?
N3 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C19 N3 C23 C22 -1.2(5) . . . . ?
Cu2 N3 C23 C22 177.5(3) . . . . ?
C19 N3 C23 C24 180.0(3) . . . . ?
Cu2 N3 C23 C24 -1.4(3) . . . . ?
C21 C22 C23 N3 1.1(6) . . . . ?
C21 C22 C23 C24 179.8(4) . . . . ?
C28 N4 C24 C35 -0.6(5) . . . . ?
Cu2 N4 C24 C35 177.7(3) . . . . ?
C28 N4 C24 C23 180.0(3) . . . . ?
Cu2 N4 C24 C23 -1.8(3) . . . . ?
N3 C23 C24 N4 2.1(4) . . . . ?
C22 C23 C24 N4 -176.7(3) . . . . ?
N3 C23 C24 C35 -177.4(3) . . . . ?
C22 C23 C24 C35 3.9(5) . . . . ?
N4 C24 C35 C26 0.0(6) . . . . ?
C23 C24 C35 C26 179.4(3) . . . . ?
C24 C35 C26 C27 0.4(7) . . . . ?
C35 C26 C27 C28 -0.3(7) . . . . ?
C24 N4 C28 C27 0.6(5) . . . . ?
Cu2 N4 C28 C27 -177.4(3) . . . . ?
C26 C27 C28 N4 -0.2(6) . . . . ?
C13 N1 C9 C10 -0.1(6) . . . . ?
Cu1 N1 C9 C10 173.8(3) . . . . ?
N1 C9 C10 C11 1.0(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C13 -2.3(8) . . . . ?
C9 N1 C13 C12 -2.0(5) . . . . ?
Cu1 N1 C13 C12 -176.6(3) . . . . ?
C9 N1 C13 C14 173.1(3) . . . . ?
Cu1 N1 C13 C14 -1.5(4) . . . . ?
C11 C12 C13 N1 3.2(7) . . . . ?
C11 C12 C13 C14 -171.4(4) . . . . ?
C18 N2 C14 C15 0.9(6) . . . . ?
Cu1 N2 C14 C15 175.7(3) . . . . ?
C18 N2 C14 C13 -174.6(3) . . . . ?
Cu1 N2 C14 C13 0.2(4) . . . . ?
N1 C13 C14 N2 0.9(5) . . . . ?
C12 C13 C14 N2 175.7(4) . . . . ?
N1 C13 C14 C15 -174.3(4) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
N2 C14 C15 C16 -0.5(7) . . . . ?
C13 C14 C15 C16 174.4(5) . . . . ?
C18 C17 C16 C15 -0.1(10) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C14 N2 C18 C17 -0.9(7) . . . . ?
Cu1 N2 C18 C17 -175.2(4) . . . . ?
C16 C17 C18 N2 0.5(9) . . . . ?
Cr1 O10 C6 O12 -178.9(3) . . . . ?
Cr1 O10 C6 C5 -0.8(3) . . . . ?
Cr1 O9 C5 O11 -169.3(3) . . . . ?
Cr1 O9 C5 C6 13.0(3) . . . . ?
O12 C6 C5 O11 -7.8(4) . . . . ?
O10 C6 C5 O11 173.9(3) . . . . ?
O12 C6 C5 O9 170.0(3) . . . . ?
O10 C6 C5 O9 -8.2(4) . . . . ?
Cr1 O2 C2 O4 -176.1(2) . . . . ?
Cr1 O2 C2 C1 4.9(3) . . . . ?
Cr1 O1 C1 O3 161.0(3) . . . . ?
Cu1 O1 C1 O3 -49.7(3) . . . . ?
Cr1 O1 C1 C2 -19.2(3) . . . . ?
Cu1 O1 C1 C2 130.06(18) . . . . ?
O4 C2 C1 O3 10.7(4) . . . . ?
O2 C2 C1 O3 -170.3(3) . . . . ?
O4 C2 C1 O1 -169.1(3) . . . . ?
O2 C2 C1 O1 9.9(3) . . . . ?
Cr1 O6 C4 O8 -178.5(3) . . . . ?
Cr1 O6 C4 C3 1.0(3) . . . . ?
Cu2 O7 C3 O5 21.7(5) . . . . ?
Cu2 O7 C3 C4 -157.5(2) . . . . ?
Cr1 O5 C3 O7 -168.5(3) . . . . ?
Cr1 O5 C3 C4 10.7(3) . . . . ?
O8 C4 C3 O7 -9.1(5) . . . . ?
O6 C4 C3 O7 171.4(3) . . . . ?
O8 C4 C3 O5 171.6(3) . . . . ?
O6 C4 C3 O5 -7.9(4) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
