# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_DICRO7Cu
_database_code_depnum_ccdc_archive 'CCDC 1815228'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cr2 Cu N6 O7'
_chemical_formula_sum            'C20 H22 Cr2 Cu N6 O7'
_chemical_formula_weight         625.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.710(3)
_cell_length_b                   14.320(3)
_cell_length_c                   15.800(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                90
_cell_volume                     3307.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36754
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.393
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE in XDS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.393
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6898
_reflns_number_total             7598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       BluICE
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+3.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: Cr2A(0.5) O6A(0.5) Cr2(0.5) O6(0.5) O5A(0.5) O5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), N6(H6), C12(H12), N3(H3), C11(H11), C1(H1), C2(H2),
 C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25062(2) 0.38463(2) 0.27017(2) 0.02915(11) Uani 1 1 d . . . . .
Cr1 Cr 0.16761(3) 0.29652(4) 0.04336(3) 0.04417(14) Uani 1 1 d . . . . .
O1 O 0.21735(14) 0.33803(15) 0.13194(13) 0.0402(4) Uani 1 1 d . . . . .
N4 N 0.16396(15) 0.49370(16) 0.24321(16) 0.0366(5) Uani 1 1 d . . . . .
C15 C 0.08222(19) 0.4819(2) 0.1957(2) 0.0412(6) Uani 1 1 d . . . . .
H15 H 0.0662 0.4216 0.1739 0.049 Uiso 1 1 calc R . . . .
O3 O 0.1635(3) 0.3761(2) -0.02984(18) 0.0748(9) Uani 1 1 d . . . . .
N5 N -0.14624(15) 0.81149(15) 0.18958(15) 0.0318(4) Uani 1 1 d . . . . .
C14 C 0.02161(19) 0.5542(2) 0.1781(2) 0.0422(6) Uani 1 1 d . . . . .
H14 H -0.0355 0.5432 0.1451 0.051 Uiso 1 1 calc R . . . .
O2 O 0.06791(18) 0.2595(3) 0.0565(2) 0.0831(10) Uani 1 1 d . . . . .
N6 N -0.07923(16) 0.85736(17) 0.15286(16) 0.0376(5) Uani 1 1 d . . . . .
H6 H -0.0857 0.9139 0.1312 0.045 Uiso 1 1 calc R . . . .
C13 C 0.04392(19) 0.6443(2) 0.2088(2) 0.0413(6) Uani 1 1 d . . . . .
O4 O 0.23798(16) 0.20405(15) 0.00938(14) 0.0450(5) Uani 1 1 d . . . . .
N1 N 0.35295(14) 0.46728(15) 0.23939(15) 0.0312(4) Uani 1 1 d . . . . .
C12 C 0.1287(2) 0.6561(2) 0.2562(2) 0.0483(7) Uani 1 1 d . . . . .
H12 H 0.1469 0.7162 0.2772 0.058 Uiso 1 1 calc R . . . .
N3 N 0.66072(16) 0.73844(16) 0.11864(15) 0.0357(5) Uani 1 1 d D . . . .
H3 H 0.6959 0.7560 0.0800 0.043 Uiso 1 1 calc DR . . . .
C11 C 0.1867(2) 0.5802(2) 0.2730(2) 0.0450(7) Uani 1 1 d . . . . .
H11 H 0.2439 0.5893 0.3062 0.054 Uiso 1 1 calc R . . . .
N2 N 0.66002(15) 0.78088(15) 0.19578(15) 0.0325(4) Uani 1 1 d . . . . .
C16 C -0.01958(19) 0.7228(2) 0.1919(2) 0.0382(6) Uani 1 1 d . . . . .
C19 C -0.11039(17) 0.72770(18) 0.21282(17) 0.0326(5) Uani 1 1 d . . . . .
C17 C -0.0028(2) 0.8067(2) 0.1536(2) 0.0424(6) Uani 1 1 d . . . . .
C20 C -0.1625(2) 0.6536(2) 0.2530(2) 0.0410(6) Uani 1 1 d . . . . .
H20A H -0.2094 0.6826 0.2837 0.062 Uiso 1 1 calc GR . . . .
H20B H -0.1206 0.6173 0.2929 0.062 Uiso 1 1 calc GR . . . .
H20C H -0.1919 0.6121 0.2087 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.0786(2) 0.8413(3) 0.1136(3) 0.0648(11) Uani 1 1 d . . . . .
H18A H 0.0989 0.9010 0.1394 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.0618 0.8498 0.0523 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.1283 0.7956 0.1230 0.097 Uiso 1 1 calc GR . . . .
C1 C 0.34837(19) 0.50897(19) 0.16290(18) 0.0362(5) Uani 1 1 d . . . . .
H1 H 0.2980 0.4953 0.1217 0.043 Uiso 1 1 calc R . . . .
C2 C 0.41462(19) 0.5715(2) 0.14165(18) 0.0377(6) Uani 1 1 d . . . . .
H2 H 0.4096 0.5991 0.0867 0.045 Uiso 1 1 calc R . . . .
C3 C 0.48900(18) 0.59338(19) 0.20211(17) 0.0339(5) Uani 1 1 d . . . . .
C4 C 0.49382(18) 0.5489(2) 0.28137(18) 0.0364(5) Uani 1 1 d . . . . .
H4 H 0.5436 0.5608 0.3237 0.044 Uiso 1 1 calc R . . . .
C5 C 0.42509(18) 0.48719(19) 0.29751(18) 0.0355(5) Uani 1 1 d . . . . .
H5 H 0.4288 0.4577 0.3517 0.043 Uiso 1 1 calc R . . . .
C6 C 0.55946(18) 0.66129(19) 0.18284(18) 0.0354(5) Uani 1 1 d . . . . .
C7 C 0.59835(18) 0.73363(19) 0.23567(17) 0.0334(5) Uani 1 1 d . . . . .
C9 C 0.6015(2) 0.6667(2) 0.10823(19) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.5774(2) 0.7600(2) 0.32280(19) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.6224 0.7314 0.3654 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.5160 0.7379 0.3313 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.5799 0.8281 0.3289 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.5908(3) 0.6098(2) 0.0285(2) 0.0511(8) Uani 1 1 d . . . . .
H10A H 0.5396 0.6342 -0.0103 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.5787 0.5447 0.0425 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.6472 0.6133 0.0010 0.077 Uiso 1 1 calc GR . . . .
Cr2A Cr 0.23857(13) 0.0828(2) 0.0140(2) 0.0340(4) Uani 0.5 1 d . . P A 2
O7 O 0.2714(2) 0.04888(17) -0.07920(16) 0.0588(7) Uani 1 1 d . . . . .
O6A O 0.2890(5) 0.0409(5) 0.0982(4) 0.0621(16) Uani 0.5 1 d . . P A 2
Cr2 Cr 0.2664(2) 0.0786(3) 0.0100(2) 0.0711(9) Uani 0.5 1 d . . P A 1
O6 O 0.3413(9) 0.0590(7) 0.0742(7) 0.129(4) Uani 0.5 1 d . U P A 1
O5A O 0.1330(4) 0.0427(4) 0.0063(4) 0.0628(15) Uani 0.5 1 d . . P A 2
O5 O 0.1824(9) 0.0273(6) 0.0538(6) 0.113(3) Uani 0.5 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.283(2) . ?
Cu1 N4 2.031(2) . ?
Cu1 N5 2.020(2) 2_545 ?
Cu1 N1 2.017(2) . ?
Cu1 N2 2.016(2) 2_645 ?
Cu1 O7 2.550(3) 4_566 ?
Cr1 O1 1.618(2) . ?
Cr1 O3 1.619(3) . ?
Cr1 O2 1.595(3) . ?
Cr1 O4 1.800(2) . ?
N4 C15 1.354(4) . ?
N4 C11 1.354(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(4) . ?
N5 Cu1 2.020(2) 2 ?
N5 N6 1.367(3) . ?
N5 C19 1.345(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.404(4) . ?
N6 H6 0.8800 . ?
N6 C17 1.336(4) . ?
C13 C12 1.391(4) . ?
C13 C16 1.467(4) . ?
O4 Cr2A 1.738(4) . ?
O4 Cr2 1.845(4) . ?
N1 C1 1.343(4) . ?
N1 C5 1.353(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(4) . ?
N3 H3 0.8800 . ?
N3 N2 1.363(3) . ?
N3 C9 1.345(4) . ?
C11 H11 0.9500 . ?
N2 Cu1 2.016(2) 2_655 ?
N2 C7 1.344(3) . ?
C16 C19 1.414(4) . ?
C16 C17 1.380(4) . ?
C19 C20 1.492(4) . ?
C17 C18 1.500(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) . ?
C3 C4 1.400(4) . ?
C3 C6 1.478(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(4) . ?
C6 C9 1.394(4) . ?
C7 C8 1.493(4) . ?
C9 C10 1.493(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Cr2A O7 1.673(4) . ?
Cr2A O6A 1.567(7) . ?
Cr2A O5A 1.647(6) . ?
O7 Cr2 1.482(4) . ?
Cr2 O6 1.439(9) . ?
Cr2 O5 1.654(9) . ?

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 Cu1 O7 172.85(9) . 4_566 ?
N4 Cu1 O1 87.85(9) . . ?
N4 Cu1 O7 85.12(10) . 4_566 ?
N5 Cu1 O1 93.50(9) 2_545 . ?
N5 Cu1 N4 89.05(9) 2_545 . ?
N5 Cu1 O7 85.13(9) 2_545 4_566 ?
N1 Cu1 O1 91.50(9) . . ?
N1 Cu1 N4 88.05(9) . . ?
N1 Cu1 N5 174.12(9) . 2_545 ?
N1 Cu1 O7 89.53(9) . 4_566 ?
N2 Cu1 O1 95.91(9) 2_645 . ?
N2 Cu1 N4 176.12(10) 2_645 . ?
N2 Cu1 N5 91.71(9) 2_645 2_545 ?
N2 Cu1 N1 90.85(9) 2_645 . ?
N2 Cu1 O7 91.15(10) 2_645 4_566 ?
O1 Cr1 O3 109.66(15) . . ?
O1 Cr1 O4 108.01(11) . . ?
O3 Cr1 O4 106.31(14) . . ?
O2 Cr1 O1 110.00(14) . . ?
O2 Cr1 O3 111.5(2) . . ?
O2 Cr1 O4 111.29(15) . . ?
Cr1 O1 Cu1 164.20(13) . . ?
C15 N4 Cu1 121.18(19) . . ?
C11 N4 Cu1 120.45(19) . . ?
C11 N4 C15 118.4(2) . . ?
N4 C15 H15 118.9 . . ?
N4 C15 C14 122.3(3) . . ?
C14 C15 H15 118.9 . . ?
N6 N5 Cu1 119.64(16) . 2 ?
C19 N5 Cu1 131.71(18) . 2 ?
C19 N5 N6 105.4(2) . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
N5 N6 H6 123.8 . . ?
C17 N6 N5 112.4(2) . . ?
C17 N6 H6 123.8 . . ?
C14 C13 C16 121.5(3) . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C16 121.2(3) . . ?
Cr1 O4 Cr2 148.52(16) . . ?
Cr2A O4 Cr1 136.29(15) . . ?
C1 N1 Cu1 120.98(18) . . ?
C1 N1 C5 118.2(2) . . ?
C5 N1 Cu1 120.64(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
N2 N3 H3 123.8 . . ?
C9 N3 H3 123.8 . . ?
C9 N3 N2 112.3(2) . . ?
N4 C11 C12 121.9(3) . . ?
N4 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
N3 N2 Cu1 119.79(16) . 2_655 ?
C7 N2 Cu1 134.42(19) . 2_655 ?
C7 N2 N3 105.6(2) . . ?
C19 C16 C13 126.5(3) . . ?
C17 C16 C13 127.3(3) . . ?
C17 C16 C19 106.2(2) . . ?
N5 C19 C16 109.4(2) . . ?
N5 C19 C20 123.1(2) . . ?
C16 C19 C20 127.5(2) . . ?
N6 C17 C16 106.6(2) . . ?
N6 C17 C18 121.9(3) . . ?
C16 C17 C18 131.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 121.2(2) . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 C6 121.2(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 127.5(2) . . ?
C9 C6 C3 126.8(2) . . ?
C9 C6 C7 105.7(2) . . ?
N2 C7 C6 110.0(2) . . ?
N2 C7 C8 121.7(2) . . ?
C6 C7 C8 128.3(2) . . ?
N3 C9 C6 106.4(2) . . ?
N3 C9 C10 121.7(3) . . ?
C6 C9 C10 132.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 Cr2A O4 104.69(19) . . ?
O6A Cr2A O4 114.7(3) . . ?
O6A Cr2A O7 118.7(3) . . ?
O6A Cr2A O5A 106.4(4) . . ?
O5A Cr2A O4 110.2(3) . . ?
O5A Cr2A O7 101.3(3) . . ?
O7 Cr2 O4 108.0(2) . . ?
O7 Cr2 O5 112.9(4) . . ?
O6 Cr2 O4 110.4(5) . . ?
O6 Cr2 O7 119.9(6) . . ?
O6 Cr2 O5 99.6(7) . . ?
O5 Cr2 O4 104.8(4) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DICRO8Cu
_database_code_depnum_ccdc_archive 'CCDC 1815229'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C80 H112 Cr8 Cu4 N32 O28)'
_chemical_formula_sum            'C20 H28 Cr2 Cu N8 O7'
_chemical_formula_weight         660.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-x+1/2, y+1/2, -z'
'-y, -x, -z'

_cell_length_a                   18.658(2)
_cell_length_b                   18.658(2)
_cell_length_c                   8.6530(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3012.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26973
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.951
_cell_measurement_theta_min      1.543
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.951
_diffrn_reflns_theta_min         1.543
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3708
_reflns_number_total             4800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       XDS
_computing_data_collection       BluICE
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.697
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1628P)²+3.7012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2747
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(5)
 0.50(5)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Cr1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Cr1(0.5) O3A(0.5) O4(0.5) Cr1A(0.5) O3(0.5)
 Fixed Uiso: H2(1)
5.a Riding coordinates:
 N4(H4)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29553(4) 0.29553(4) 0.0000 0.0450(3) Uani 1 2 d S T P A .
Cr1 Cr 0.37317(18) 0.2970(2) 0.4035(3) 0.0519(6) Uani 0.5 1 d . U . A -1
N1 N 0.1963(3) 0.2877(4) 0.0858(8) 0.0485(13) Uani 1 1 d . . . . .
N2 N 0.1861(4) 0.2974(4) 0.2413(8) 0.0514(14) Uani 1 1 d . . . . .
H2 H 0.2184 0.3155 0.3043 1.000 Uiso 1 1 calc R . . . .
N3 N 0.2998(3) 0.3962(4) 0.0721(8) 0.0464(13) Uani 1 1 d . . . . .
N4 N 0.3558(3) 0.4242(3) 0.1528(9) 0.0501(14) Uani 1 1 d . . . . .
H4 H 0.3947 0.4010 0.1713 0.060 Uiso 1 1 d R . . . .
C1 C 0.1194(4) 0.2752(5) 0.2860(11) 0.0560(19) Uani 1 1 d . . . . .
C2 C 0.0981(6) 0.2777(8) 0.4541(12) 0.073(3) Uani 1 1 d . . . . .
H2A H 0.0466 0.2683 0.4637 0.110 Uiso 1 1 calc GR . . . .
H2B H 0.1090 0.3252 0.4964 0.110 Uiso 1 1 calc GR . . . .
H2C H 0.1249 0.2412 0.5115 0.110 Uiso 1 1 calc GR . . . .
C3 C 0.0855(4) 0.2516(5) 0.1556(10) 0.0499(16) Uani 1 1 d . . . . .
C4 C 0.1350(4) 0.2598(4) 0.0317(10) 0.0511(17) Uani 1 1 d . . . . .
C5 C 0.1216(5) 0.2426(5) -0.1338(10) 0.0543(18) Uani 1 1 d . . . . .
H5A H 0.1636 0.2563 -0.1953 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.0796 0.2692 -0.1702 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.1130 0.1911 -0.1449 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.0135(4) 0.2189(4) 0.1438(9) 0.0472(15) Uani 1 1 d . . . . .
C9 C 0.3471(4) 0.4925(4) 0.1991(10) 0.0493(17) Uani 1 1 d . . . . .
C10 C 0.4010(5) 0.5299(6) 0.2974(13) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.4488 0.5108 0.2751 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.3896 0.5220 0.4066 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.4000 0.5813 0.2750 0.104 Uiso 1 1 calc GR . . . .
C7 C 0.2530(4) 0.4526(4) 0.0647(11) 0.0485(16) Uani 1 1 d . . . . .
C8 C 0.1806(4) 0.4496(5) -0.0086(13) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.1769 0.4063 -0.0722 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.1736 0.4920 -0.0738 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.1437 0.4485 0.0720 0.093 Uiso 1 1 calc GR . . . .
O1 O 0.3416(3) 0.2559(4) 0.2510(8) 0.0598(14) Uani 1 1 d . . . . .
O2 O 0.4500(4) 0.3382(4) 0.3401(10) 0.073(2) Uani 1 1 d . . . . .
O3A O 0.1966(8) 0.4373(8) 0.5879(18) 0.069(3) Uani 0.5 1 d . U . . .
O4 O 0.2975(6) 0.3594(7) 0.4429(16) 0.058(3) Uani 0.5 1 d . . . . .
Cr1A Cr 0.27097(18) 0.39898(18) 0.6194(4) 0.0514(7) Uani 0.5 1 d . . . A .
O3 O 0.3887(9) 0.2509(9) 0.5519(19) 0.074(4) Uani 0.5 1 d . . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.001(6) . ?
Cu1 N1 2.001(6) 6 ?
Cu1 N3 1.981(7) 6 ?
Cu1 N3 1.981(7) . ?
Cu1 O1 2.450(7) . ?
Cr1 O1 1.637(8) . ?
Cr1 O2 1.717(7) . ?
Cr1 O4 1.861(12) . ?
Cr1 O3 1.572(16) . ?
N1 N2 1.370(10) . ?
N1 C4 1.342(10) . ?
N2 H2 0.8800 . ?
N2 C1 1.369(11) . ?
N3 N4 1.361(9) . ?
N3 C7 1.369(10) . ?
N4 H4 0.8592 . ?
N4 C9 1.345(10) . ?
C1 C2 1.508(13) . ?
C1 C3 1.366(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.423(12) . ?
C3 C6 1.479(11) . ?
C4 C5 1.488(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C9 1.379(10) 4_455 ?
C6 C7 1.425(10) 4_455 ?
C9 C6 1.379(10) 2 ?
C9 C10 1.490(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 C6 1.425(10) 2 ?
C7 C8 1.495(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 Cr1A 1.576(7) 6_556 ?
O2 Cr1A 1.613(7) 6_556 ?
O3A Cr1A 1.585(14) . ?
O4 Cr1A 1.767(14) . ?
Cr1A O1 1.576(7) 6_556 ?
Cr1A O2 1.613(7) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 90.2(4) . 6 ?
N1 Cu1 O1 88.5(2) . . ?
N1 Cu1 O1 94.3(3) 6 . ?
N3 Cu1 N1 89.4(3) 6 6 ?
N3 Cu1 N1 89.4(3) . . ?
N3 Cu1 N1 176.1(3) . 6 ?
N3 Cu1 N1 176.1(3) 6 . ?
N3 Cu1 N3 91.3(3) 6 . ?
N3 Cu1 O1 89.6(3) . . ?
N3 Cu1 O1 87.6(2) 6 . ?
O1 Cr1 O2 104.6(4) . . ?
O1 Cr1 O4 99.7(5) . . ?
O2 Cr1 O4 114.3(5) . . ?
O3 Cr1 O1 117.9(7) . . ?
O3 Cr1 O2 110.6(7) . . ?
O3 Cr1 O4 109.4(8) . . ?
N2 N1 Cu1 118.8(5) . . ?
C4 N1 Cu1 133.5(6) . . ?
C4 N1 N2 106.0(6) . . ?
N1 N2 H2 124.3 . . ?
C1 N2 N1 111.3(7) . . ?
C1 N2 H2 124.3 . . ?
N4 N3 Cu1 123.8(5) . . ?
N4 N3 C7 102.6(6) . . ?
C7 N3 Cu1 133.5(5) . . ?
N3 N4 H4 123.4 . . ?
C9 N4 N3 115.1(6) . . ?
C9 N4 H4 121.6 . . ?
N2 C1 C2 120.2(8) . . ?
C3 C1 N2 106.6(7) . . ?
C3 C1 C2 133.2(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 106.7(7) . . ?
C1 C3 C6 127.6(8) . . ?
C4 C3 C6 125.5(7) . . ?
N1 C4 C3 109.4(7) . . ?
N1 C4 C5 124.2(8) . . ?
C3 C4 C5 126.4(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C6 C3 127.1(7) 4_455 . ?
C9 C6 C7 105.5(7) 4_455 4_455 ?
C7 C6 C3 127.3(7) 4_455 . ?
N4 C9 C6 105.9(7) . 2 ?
N4 C9 C10 122.1(7) . . ?
C6 C9 C10 131.9(7) 2 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C7 C6 110.9(6) . 2 ?
N3 C7 C8 124.6(7) . . ?
C6 C7 C8 124.5(7) 2 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cr1 O1 Cu1 134.4(4) . . ?
Cr1A O1 Cu1 144.6(4) 6_556 . ?
Cr1A O1 Cr1 25.52(17) 6_556 . ?
Cr1A O2 Cr1 24.44(16) 6_556 . ?
Cr1A O4 Cr1 129.2(8) . . ?
O1 Cr1A O2 112.7(4) 6_556 6_556 ?
O1 Cr1A O3A 105.8(6) 6_556 . ?
O1 Cr1A O4 112.4(5) 6_556 . ?
O2 Cr1A O4 102.5(6) 6_556 . ?
O3A Cr1A O2 116.9(7) . 6_556 ?
O3A Cr1A O4 106.6(8) . . ?

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 N1 N2 C1 -166.7(5) . . . . ?
Cu1 N1 C4 C3 164.5(6) . . . . ?
Cu1 N1 C4 C5 -17.2(13) . . . . ?
Cu1 N3 N4 C9 -176.4(6) . . . . ?
Cu1 N3 C7 C6 176.5(6) . . . 2 ?
Cu1 N3 C7 C8 -0.3(14) . . . . ?
Cr1 O4 Cr1A O1 -56.0(10) . . . 6_556 ?
Cr1 O4 Cr1A O2 65.2(10) . . . 6_556 ?
Cr1 O4 Cr1A O3A -171.5(9) . . . . ?
N1 N2 C1 C2 177.1(9) . . . . ?
N1 N2 C1 C3 -0.8(9) . . . . ?
N2 N1 C4 C3 0.0(9) . . . . ?
N2 N1 C4 C5 178.2(8) . . . . ?
N2 C1 C3 C4 0.8(10) . . . . ?
N2 C1 C3 C6 176.7(8) . . . . ?
N3 N4 C9 C6 -1.2(10) . . . 2 ?
N3 N4 C9 C10 175.9(8) . . . . ?
N4 N3 C7 C6 -1.1(9) . . . 2 ?
N4 N3 C7 C8 -177.9(9) . . . . ?
C1 C3 C4 N1 -0.5(10) . . . . ?
C1 C3 C4 C5 -178.7(8) . . . . ?
C1 C3 C6 C9 -68.1(13) . . . 4_455 ?
C1 C3 C6 C7 116.2(11) . . . 4_455 ?
C2 C1 C3 C4 -176.8(11) . . . . ?
C2 C1 C3 C6 -0.9(17) . . . . ?
C4 N1 N2 C1 0.5(9) . . . . ?
C4 C3 C6 C9 107.1(11) . . . 4_455 ?
C4 C3 C6 C7 -68.7(12) . . . 4_455 ?
C6 C3 C4 N1 -176.5(7) . . . . ?
C6 C3 C4 C5 5.3(14) . . . . ?
C7 N3 N4 C9 1.5(10) . . . . ?
O1 Cr1 O2 Cr1A -64.6(5) . . . 6_556 ?
O1 Cr1 O4 Cr1A 153.9(9) . . . . ?
O2 Cr1 O1 Cu1 -64.1(6) . . . . ?
O2 Cr1 O1 Cr1A 62.6(5) . . . 6_556 ?
O2 Cr1 O4 Cr1A -95.2(10) . . . . ?
O4 Cr1 O1 Cu1 54.4(6) . . . . ?
O4 Cr1 O1 Cr1A -179.0(6) . . . 6_556 ?
O4 Cr1 O2 Cr1A -172.6(7) . . . 6_556 ?
O3 Cr1 O1 Cu1 172.5(8) . . . . ?
O3 Cr1 O1 Cr1A -60.8(9) . . . 6_556 ?
O3 Cr1 O2 Cr1A 63.4(8) . . . 6_556 ?
O3 Cr1 O4 Cr1A 29.5(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(5)
2 0.50(5)

