# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p53
_database_code_depnum_ccdc_archive 'CCDC 2174684'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H44 Cl5 Cu4 N12, C6 Cr O12, 7.67(H2 O), 0.33(O)'
_chemical_formula_sum            'C66 H68 Cl5 Cr Cu4 N12 O24'
_chemical_formula_weight         1896.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H68 Cl5 Cr Cu4 N12 O24'
_chemical_oxdiff_usercomment     'Lidija Kanizaj ZSC'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7176(4)
_cell_length_b                   15.2066(5)
_cell_length_c                   20.0501(5)
_cell_angle_alpha                81.878(2)
_cell_angle_beta                 78.234(2)
_cell_angle_gamma                83.750(3)
_cell_volume                     3745.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24023
_cell_measurement_temperature    159.9(3)
_cell_measurement_theta_max      32.0680
_cell_measurement_theta_min      2.5290
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1930
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -5 0.0997
0 -1 5 0.1018
-5 -1 -5 0.0997
5 1 5 0.0997
0 -5 -2 0.0620
0 5 2 0.0485
0 0 -1 0.0886
0 0 1 0.0951
0 1 1 0.0585
-5 2 -1 0.0941
3 2 -5 0.1198

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.9999 -5.0002 -0.0373 0.1892 0.0174
0.0000 -0.9999 5.0002 0.0373 -0.1892 -0.0174
-5.0000 -1.0001 -5.0002 -0.0505 0.1315 -0.2701
5.0000 1.0001 5.0002 0.0505 -0.1315 0.2701
0.0000 -5.0001 -1.9999 0.2284 0.0358 -0.0593
-0.0000 5.0001 1.9999 -0.2284 -0.0358 0.0593
-0.0000 -0.0000 -1.0000 0.0016 0.0364 0.0010
0.0000 0.0000 1.0000 -0.0016 -0.0364 -0.0010
0.0000 1.0000 1.0000 -0.0466 -0.0290 0.0112
-5.0000 2.0000 -1.0001 -0.1920 0.0081 -0.2374
2.9999 1.9999 -5.0002 -0.0203 0.2224 0.1874

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.40   0.80   25.00    --  -18.05 -99.00 -30.00   58
  2  ω     -8.00  88.00   0.80   25.00    --   18.99  57.00-150.00  120
  3  ω     35.00 105.40   0.80   25.00    --   18.99 178.00  90.00   88
  4  ω     -8.00  88.00   0.80   25.00    --   18.99  57.00 -30.00  120
  5  ω    -51.00  45.00   0.80   25.00    --   18.99 -57.00  60.00  120
  6  ω    -77.00 -31.40   0.80   25.00    --  -18.05 132.00 -57.00   57
  7  ω    -25.00  21.40   0.80   25.00    --  -18.05 -99.00  60.00   58
  8  ω    -25.00  59.00   0.80   25.00    --   18.99 -99.00-180.00  105
  9  ω    -12.00  92.00   0.80   25.00    --   18.99  77.00  60.00  130
 10  ω    -54.00  42.00   0.80   25.00    --   18.99 -38.00-120.00  120
 11  ω    -51.00  45.00   0.80   25.00    --   18.99 -57.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206807000
_diffrn_orient_matrix_UB_12      -0.0450590000
_diffrn_orient_matrix_UB_13      -0.0015604000
_diffrn_orient_matrix_UB_21      0.0085954000
_diffrn_orient_matrix_UB_22      0.0073803000
_diffrn_orient_matrix_UB_23      -0.0363614000
_diffrn_orient_matrix_UB_31      0.0525960000
_diffrn_orient_matrix_UB_32      0.0122664000
_diffrn_orient_matrix_UB_33      -0.0010256000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15799
_reflns_number_total             22874
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         22874
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+2.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O10B-C0 = O10A-C3 = O9A-C2 = O9B-C1
 1.28 with sigma of 0.02
 O11B-C0 \\sim O11A-C3 \\sim O12B-C1 \\sim O12A-C2
 with sigma of 0.02
 C1-C0 \\sim C3-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O25) = Uanis(O26)
4. Others
 Sof(OW7B)=Sof(HW7C)=Sof(HW7D)=1-FVAR(1)
 Sof(OW7A)=Sof(HW7A)=Sof(HW7B)=FVAR(1)
 Sof(O26)=1-FVAR(2)
 Sof(O25)=Sof(H25A)=Sof(H25B)=FVAR(2)
 Sof(O10B)=Sof(O9B)=Sof(O11B)=Sof(C0)=Sof(O12B)=Sof(C1)=1-FVAR(3)
 Sof(O12A)=Sof(C2)=Sof(C3)=Sof(O11A)=Sof(O9A)=Sof(O10A)=FVAR(3)
5.a Free rotating group:
 OW3(HW3A,HW3B), OW2(HW2A,HW2B), OW1(HW1A,HW1B), OW4(HW4A,HW4B), OW5(HW5A,
 HW5B), OW6(HW6A,HW6B), O25(H25A,H25B), OW7A(HW7A,HW7B), OW7B(HW7C,HW7D)
5.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C018(H018), C019(H019), C01D(H01D), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01S(H01S), C01W(H01W), C01Z(H01Z), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02C(H02C), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02J(H02J),
 C02L(H02L), C02M(H02M), C02N(H02N), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C02Z(H02Z), C030(H030)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu01 Cu 0.85580(2) 0.33181(2) 0.23141(2) 0.01905(6) Uani 1 1 d . . . . .
Cu02 Cu 0.59293(2) 0.33788(2) 0.37071(2) 0.01943(7) Uani 1 1 d . . . . .
Cu03 Cu 1.36873(2) 0.38807(2) -0.02949(2) 0.02544(8) Uani 1 1 d . . . . .
Cu04 Cu 1.10770(2) 0.34857(2) 0.09932(2) 0.02801(8) Uani 1 1 d . . . . .
Cr05 Cr 0.53312(3) 0.10506(3) 0.74976(2) 0.02418(9) Uani 1 1 d . . . . .
Cl06 Cl 0.90045(4) 0.33971(4) 0.11660(3) 0.02368(12) Uani 1 1 d . . . . .
Cl07 Cl 0.64976(4) 0.32884(4) 0.25470(3) 0.02264(12) Uani 1 1 d . . . . .
Cl08 Cl 0.39812(4) 0.35822(4) 0.38491(3) 0.02597(13) Uani 1 1 d . . . . .
Cl09 Cl 1.40584(5) 0.39253(5) -0.14226(3) 0.02773(13) Uani 1 1 d . . . . .
Cl0A Cl 1.15599(4) 0.36460(5) -0.01463(3) 0.02912(14) Uani 1 1 d . . . . .
O3 O 0.66224(13) 0.07812(12) 0.67882(9) 0.0261(4) Uani 1 1 d . . . . .
O5 O 0.56946(13) 0.22819(11) 0.74233(9) 0.0260(4) Uani 1 1 d . . . . .
O10B O 0.4425(6) 0.1345(6) 0.6775(4) 0.027(2) Uiso 0.501(10) 1 d D . P A 2
O4 O 0.52138(14) -0.02451(12) 0.75432(9) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.87854(14) 0.32490(14) 0.32512(9) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.75357(14) -0.03555(12) 0.62709(9) 0.0328(4) Uani 1 1 d . . . . .
O2 O 0.60710(15) -0.14485(12) 0.70945(10) 0.0342(4) Uani 1 1 d . . . . .
N00I N 0.85560(14) 0.46288(13) 0.23929(10) 0.0194(4) Uani 1 1 d . . . . .
O9B O 0.3858(4) 0.1247(3) 0.8091(3) 0.0290(12) Uiso 0.501(10) 1 d D . P A 2
N00K N 0.62947(15) 0.33900(14) 0.46078(9) 0.0211(4) Uani 1 1 d . . . . .
N00L N 0.87479(15) 0.19750(14) 0.25591(10) 0.0231(4) Uani 1 1 d . . . . .
N00M N 0.60690(14) 0.46993(13) 0.36933(9) 0.0197(4) Uani 1 1 d . . . . .
O8 O 0.68022(15) 0.30837(14) 0.77724(11) 0.0404(5) Uani 1 1 d . . . . .
N00O N 0.60739(15) 0.20516(14) 0.40274(11) 0.0247(4) Uani 1 1 d . . . . .
O6 O 0.61645(18) 0.08817(14) 0.82327(10) 0.0403(5) Uani 1 1 d . . . . .
N00R N 1.35907(15) 0.52055(15) -0.02126(10) 0.0255(5) Uani 1 1 d . . . . .
N00S N 1.39077(16) 0.25521(16) -0.00304(11) 0.0319(5) Uani 1 1 d . . . . .
N00U N 1.12664(15) 0.33602(17) 0.19394(11) 0.0315(5) Uani 1 1 d . . . . .
N00V N 1.10318(15) 0.47811(16) 0.11174(10) 0.0289(5) Uani 1 1 d . . . . .
N00W N 1.38011(15) 0.38540(17) 0.06634(10) 0.0300(5) Uani 1 1 d . . . . .
N00X N 1.12804(16) 0.21379(17) 0.11959(12) 0.0343(6) Uani 1 1 d . . . . .
C00Z C 0.89056(17) 0.24435(17) 0.36133(12) 0.0223(5) Uani 1 1 d . . . . .
C010 C 0.88600(18) 0.17073(17) 0.32160(12) 0.0231(5) Uani 1 1 d . . . . .
C011 C 0.88206(17) 0.40079(16) 0.35107(12) 0.0201(5) Uani 1 1 d . . . . .
C012 C 0.62934(18) 0.18392(17) 0.46658(13) 0.0258(5) Uani 1 1 d . . . . .
C013 C 0.90633(19) 0.23792(18) 0.42828(12) 0.0261(5) Uani 1 1 d . . . . .
H013 H 0.914813 0.181366 0.454491 0.031 Uiso 1 1 calc R . . . .
O11B O 0.2721(4) 0.1646(3) 0.6619(3) 0.0387(13) Uiso 0.501(10) 1 d D . P A 2
C015 C 0.63787(17) 0.41728(17) 0.48162(12) 0.0227(5) Uani 1 1 d . . . . .
C016 C 0.62286(16) 0.49351(16) 0.42918(11) 0.0208(5) Uani 1 1 d . . . . .
O7 O 0.7050(2) 0.16449(17) 0.87839(13) 0.0684(8) Uani 1 1 d . . . . .
C018 C 0.59068(18) 0.53402(17) 0.31855(12) 0.0232(5) Uani 1 1 d . . . . .
H018 H 0.580011 0.517601 0.276572 0.028 Uiso 1 1 calc R . . . .
C019 C 1.34661(18) 0.58751(18) -0.07090(12) 0.0266(5) Uani 1 1 d . . . . .
H019 H 1.341823 0.573776 -0.114907 0.032 Uiso 1 1 calc R . . . .
C01B C 0.86874(17) 0.48114(17) 0.30133(12) 0.0210(5) Uani 1 1 d . . . . .
C01C C 1.36621(17) 0.5410(2) 0.04138(12) 0.0283(6) Uani 1 1 d . . . . .
C01D C 0.89755(18) 0.39812(18) 0.41784(12) 0.0252(5) Uani 1 1 d . . . . .
H01D H 0.899935 0.451549 0.436774 0.030 Uiso 1 1 calc R . . . .
C01E C 0.67960(19) -0.00340(17) 0.66870(12) 0.0242(5) Uani 1 1 d . . . . .
C01F C 0.5973(2) -0.06549(17) 0.71373(12) 0.0257(5) Uani 1 1 d . . . . .
C01H C 0.64087(18) 0.26149(18) 0.50078(12) 0.0259(5) Uani 1 1 d . . . . .
C01I C 0.84098(18) 0.53132(17) 0.19087(13) 0.0246(5) Uani 1 1 d . . . . .
H01I H 0.831271 0.519011 0.147463 0.030 Uiso 1 1 calc R . . . .
C01J C 0.86986(18) 0.56725(17) 0.31551(13) 0.0258(5) Uani 1 1 d . . . . .
H01J H 0.880747 0.578380 0.358960 0.031 Uiso 1 1 calc R . . . .
C01K C 0.62309(18) 0.58185(17) 0.43894(13) 0.0259(5) Uani 1 1 d . . . . .
H01K H 0.635352 0.597091 0.480902 0.031 Uiso 1 1 calc R . . . .
C01L C 1.34049(19) 0.6760(2) -0.06018(14) 0.0311(6) Uani 1 1 d . . . . .
H01L H 1.330692 0.722063 -0.096213 0.037 Uiso 1 1 calc R . . . .
C01M C 0.85472(19) 0.63739(18) 0.26483(14) 0.0300(6) Uani 1 1 d . . . . .
H01M H 0.854800 0.697278 0.273321 0.036 Uiso 1 1 calc R . . . .
C01N C 0.90946(19) 0.31584(19) 0.45627(13) 0.0277(6) Uani 1 1 d . . . . .
H01N H 0.919860 0.312666 0.502176 0.033 Uiso 1 1 calc R . . . .
C01O C 1.14191(19) 0.2538(2) 0.22727(13) 0.0351(7) Uani 1 1 d . . . . .
C01P C 0.83962(19) 0.61919(18) 0.20222(14) 0.0293(6) Uani 1 1 d . . . . .
H01P H 0.828403 0.666354 0.167264 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.58899(19) 0.62324(18) 0.32530(14) 0.0285(6) Uani 1 1 d . . . . .
H01Q H 0.576937 0.667453 0.288540 0.034 Uiso 1 1 calc R . . . .
C01S C 0.6050(2) 0.64762(18) 0.38608(14) 0.0307(6) Uani 1 1 d . . . . .
H01S H 0.603662 0.708773 0.391632 0.037 Uiso 1 1 calc R . . . .
C01T C 0.6345(2) 0.24086(18) 0.78070(14) 0.0290(6) Uani 1 1 d . . . . .
C01U C 1.12905(18) 0.4098(2) 0.22229(13) 0.0340(7) Uani 1 1 d . . . . .
C01V C 1.13990(19) 0.1827(2) 0.18460(14) 0.0363(7) Uani 1 1 d . . . . .
C01W C 0.86809(19) 0.13533(18) 0.21570(14) 0.0290(6) Uani 1 1 d . . . . .
H01W H 0.860554 0.153675 0.169495 0.035 Uiso 1 1 calc R . . . .
C01X C 1.11583(18) 0.4927(2) 0.17485(13) 0.0310(6) Uani 1 1 d . . . . .
C01Y C 1.39496(18) 0.3055(2) 0.10344(14) 0.0361(7) Uani 1 1 d . . . . .
C01Z C 0.5934(2) 0.13957(18) 0.36804(15) 0.0314(6) Uani 1 1 d . . . . .
H01Z H 0.576867 0.154310 0.323472 0.038 Uiso 1 1 calc R . . . .
C020 C 1.37870(18) 0.4624(2) 0.09211(13) 0.0318(6) Uani 1 1 d . . . . .
C021 C 1.39714(19) 0.2307(2) 0.06414(14) 0.0374(7) Uani 1 1 d . . . . .
C022 C 1.34878(19) 0.6970(2) 0.00366(14) 0.0337(6) Uani 1 1 d . . . . .
H022 H 1.345505 0.757338 0.011834 0.040 Uiso 1 1 calc R . . . .
C023 C 1.09017(19) 0.5484(2) 0.06481(13) 0.0314(6) Uani 1 1 d . . . . .
H023 H 1.080237 0.538156 0.020924 0.038 Uiso 1 1 calc R . . . .
C024 C 0.6580(2) 0.4207(2) 0.54669(13) 0.0301(6) Uani 1 1 d . . . . .
H024 H 0.664246 0.476041 0.561862 0.036 Uiso 1 1 calc R . . . .
C025 C 0.8916(2) 0.08144(18) 0.34822(14) 0.0314(6) Uani 1 1 d . . . . .
H025 H 0.900298 0.063996 0.394304 0.038 Uiso 1 1 calc R . . . .
C026 C 0.6610(2) 0.2606(2) 0.56619(13) 0.0342(6) Uani 1 1 d . . . . .
H026 H 0.669310 0.206011 0.594886 0.041 Uiso 1 1 calc R . . . .
C027 C 1.36195(19) 0.6279(2) 0.05529(14) 0.0349(7) Uani 1 1 d . . . . .
H027 H 1.367943 0.640235 0.099460 0.042 Uiso 1 1 calc R . . . .
C028 C 1.4067(2) 0.3024(3) 0.17172(14) 0.0450(9) Uani 1 1 d . . . . .
H028 H 1.417270 0.246775 0.198683 0.054 Uiso 1 1 calc R . . . .
C029 C 1.3893(2) 0.1926(2) -0.04318(15) 0.0379(7) Uani 1 1 d . . . . .
H029 H 1.384731 0.210327 -0.089943 0.045 Uiso 1 1 calc R . . . .
C02A C 1.1591(2) 0.2434(3) 0.29420(14) 0.0429(8) Uani 1 1 d . . . . .
H02A H 1.170433 0.185764 0.318204 0.051 Uiso 1 1 calc R . . . .
C02C C 1.1186(2) 0.5770(2) 0.19087(15) 0.0395(7) Uani 1 1 d . . . . .
H02C H 1.128704 0.585906 0.235022 0.047 Uiso 1 1 calc R . . . .
C0 C 0.3407(5) 0.1484(4) 0.6974(4) 0.0262(15) Uiso 0.501(10) 1 d D . P A 2
C02E C 0.8841(2) 0.01811(19) 0.30634(16) 0.0375(7) Uani 1 1 d . . . . .
H02E H 0.887462 -0.043471 0.323411 0.045 Uiso 1 1 calc R . . . .
C02F C 1.3898(2) 0.4623(2) 0.15982(13) 0.0411(8) Uani 1 1 d . . . . .
H02F H 1.388503 0.516663 0.178318 0.049 Uiso 1 1 calc R . . . .
C02G C 0.6400(2) 0.09640(19) 0.49629(15) 0.0368(7) Uani 1 1 d . . . . .
H02G H 0.655952 0.082722 0.541060 0.044 Uiso 1 1 calc R . . . .
C02H C 1.0907(2) 0.6346(2) 0.07782(15) 0.0369(7) Uani 1 1 d . . . . .
H02H H 1.080333 0.683275 0.043788 0.044 Uiso 1 1 calc R . . . .
C02I C 0.6554(3) 0.1587(2) 0.83313(15) 0.0400(7) Uani 1 1 d . . . . .
C02J C 1.1445(2) 0.4036(2) 0.28995(14) 0.0402(7) Uani 1 1 d . . . . .
H02J H 1.144762 0.455494 0.311279 0.048 Uiso 1 1 calc R . . . .
C02L C 0.6024(2) 0.0506(2) 0.39556(16) 0.0381(7) Uani 1 1 d . . . . .
H02L H 0.591564 0.005128 0.370272 0.046 Uiso 1 1 calc R . . . .
C02M C 1.1216(2) 0.1548(2) 0.07693(16) 0.0407(7) Uani 1 1 d . . . . .
H02M H 1.113013 0.176268 0.031333 0.049 Uiso 1 1 calc R . . . .
C02N C 0.6270(2) 0.0293(2) 0.45959(17) 0.0411(7) Uani 1 1 d . . . . .
H02N H 0.635089 -0.031359 0.478672 0.049 Uiso 1 1 calc R . . . .
O12B O 0.2118(4) 0.1573(4) 0.8045(3) 0.0416(14) Uiso 0.501(10) 1 d D . P A 2
C02P C 0.8719(2) 0.0454(2) 0.23987(16) 0.0367(6) Uani 1 1 d . . . . .
H02P H 0.866078 0.002863 0.210674 0.044 Uiso 1 1 calc R . . . .
C02Q C 1.4027(2) 0.3812(3) 0.19946(14) 0.0463(9) Uani 1 1 d . . . . .
H02Q H 1.408866 0.379594 0.246052 0.056 Uiso 1 1 calc R . . . .
C02R C 0.6688(2) 0.3411(2) 0.58885(13) 0.0361(7) Uani 1 1 d . . . . .
H02R H 0.681724 0.341748 0.633796 0.043 Uiso 1 1 calc R . . . .
C02S C 1.1466(2) 0.0919(2) 0.20726(18) 0.0470(9) Uani 1 1 d . . . . .
H02S H 1.155621 0.071201 0.252893 0.056 Uiso 1 1 calc R . . . .
C02T C 1.1065(2) 0.6492(2) 0.14130(16) 0.0424(7) Uani 1 1 d . . . . .
H02T H 1.109086 0.708178 0.151096 0.051 Uiso 1 1 calc R . . . .
C02U C 1.4039(2) 0.1420(2) 0.09120(17) 0.0467(9) Uani 1 1 d . . . . .
H02U H 1.410049 0.125575 0.137843 0.056 Uiso 1 1 calc R . . . .
C02V C 1.1594(2) 0.3188(3) 0.32491(14) 0.0448(9) Uani 1 1 d . . . . .
H02V H 1.170063 0.312838 0.370936 0.054 Uiso 1 1 calc R . . . .
C02W C 1.3941(2) 0.1026(2) -0.01887(18) 0.0498(9) Uani 1 1 d . . . . .
H02W H 1.392310 0.059094 -0.048207 0.060 Uiso 1 1 calc R . . . .
C1 C 0.3066(5) 0.1433(5) 0.7763(4) 0.0309(15) Uiso 0.501(10) 1 d D . P A 2
C02Y C 1.1269(3) 0.0641(2) 0.09713(19) 0.0513(9) Uani 1 1 d . . . . .
H02Y H 1.121488 0.023940 0.065932 0.062 Uiso 1 1 calc R . . . .
C02Z C 1.4017(2) 0.0775(2) 0.04952(19) 0.0552(10) Uani 1 1 d . . . . .
H02Z H 1.405325 0.016205 0.067516 0.066 Uiso 1 1 calc R . . . .
C030 C 1.1402(3) 0.0322(3) 0.1630(2) 0.0540(9) Uani 1 1 d . . . . .
H030 H 1.144761 -0.030040 0.177585 0.065 Uiso 1 1 calc R . . . .
OW3 O 0.92008(19) 0.05186(17) 0.53633(11) 0.0514(6) Uani 1 1 d . . . . .
HW3A H 0.938561 0.086034 0.562578 0.077 Uiso 1 1 d G . . . .
HW3B H 0.871536 0.020531 0.563418 0.077 Uiso 1 1 d G . . . .
OW2 O 0.6873(2) -0.16898(16) 0.55747(11) 0.0505(6) Uani 1 1 d . . . . .
HW2A H 0.658461 -0.217655 0.577351 0.076 Uiso 1 1 d G . . . .
HW2B H 0.697611 -0.138013 0.588546 0.076 Uiso 1 1 d G . . . .
OW1 O 0.80952(19) -0.22514(17) 0.44245(13) 0.0560(6) Uani 1 1 d . . . . .
HW1A H 0.828240 -0.279478 0.458614 0.084 Uiso 1 1 d G . . . .
HW1B H 0.766438 -0.198985 0.474683 0.084 Uiso 1 1 d G . . . .
OW4 O 0.9779(2) 0.1820(2) 0.59863(15) 0.0760(8) Uani 1 1 d . . . . .
HW4A H 0.968702 0.184240 0.642580 0.114 Uiso 1 1 d G . . . .
HW4B H 1.045720 0.189695 0.583329 0.114 Uiso 1 1 d G . . . .
OW5 O 0.3617(2) -0.13586(19) 0.82617(16) 0.0699(8) Uani 1 1 d . . . . .
HW5A H 0.375314 -0.186152 0.808842 0.105 Uiso 1 1 d G . . . .
HW5B H 0.411078 -0.100235 0.806394 0.105 Uiso 1 1 d G . . . .
OW6 O 0.8783(2) 0.1446(3) 0.94707(19) 0.0836(10) Uani 1 1 d . . . . .
HW6A H 0.854216 0.128846 0.990462 0.125 Uiso 1 1 d G . . . .
HW6B H 0.825260 0.150655 0.924960 0.125 Uiso 1 1 d G . . . .
O25 O 0.0162(4) 0.1597(4) 0.8080(4) 0.0872(17) Uani 0.666(7) 1 d . . P B 1
H25A H 0.085473 0.156570 0.792725 0.131 Uiso 0.666(7) 1 d G . P B 1
H25B H 0.003322 0.151008 0.852590 0.131 Uiso 0.666(7) 1 d G . P B 1
OW7A O 0.9019(4) 0.2583(4) 0.7129(3) 0.075(2) Uani 0.576(8) 1 d . . P C 1
HW7A H 0.897873 0.201604 0.726422 0.112 Uiso 0.576(8) 1 d G . P C 1
HW7B H 0.837775 0.285799 0.720455 0.112 Uiso 0.576(8) 1 d G . P C 1
OW7B O 0.8701(5) 0.3214(5) 0.6686(3) 0.062(2) Uani 0.424(8) 1 d . . P C 2
HW7C H 0.897798 0.372438 0.656670 0.093 Uiso 0.424(8) 1 d G . P C 2
HW7D H 0.806063 0.334289 0.691998 0.093 Uiso 0.424(8) 1 d G . P C 2
O26 O -0.0015(9) 0.1609(8) 0.7641(8) 0.0872(17) Uani 0.334(7) 1 d . . P B 2
O12A O 0.2284(4) 0.1335(3) 0.8318(3) 0.0394(14) Uiso 0.499(10) 1 d D . P A 1
C2 C 0.3201(4) 0.1310(4) 0.7962(3) 0.0225(13) Uiso 0.499(10) 1 d D . P A 1
C3 C 0.3346(4) 0.1435(4) 0.7173(4) 0.0211(13) Uiso 0.499(10) 1 d D . P A 1
O11A O 0.2571(3) 0.1623(3) 0.6886(3) 0.0280(11) Uiso 0.499(10) 1 d D . P A 1
O9A O 0.4068(4) 0.1156(3) 0.8200(3) 0.0271(12) Uiso 0.499(10) 1 d D . P A 1
O10A O 0.4335(6) 0.1325(6) 0.6856(4) 0.026(2) Uiso 0.499(10) 1 d D . 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
Cu01 Cl06 2.2448(6) . ?
Cu01 Cl07 2.5704(6) . ?
Cu01 N1 1.9452(19) . ?
Cu01 N00I 2.021(2) . ?
Cu01 N00L 2.032(2) . ?
Cu02 Cl07 2.3096(6) . ?
Cu02 Cl08 2.4259(6) . ?
Cu02 N00K 1.9571(19) . ?
Cu02 N00M 2.031(2) . ?
Cu02 N00O 2.030(2) . ?
Cu03 Cl09 2.2065(6) . ?
Cu03 Cl0A 2.7180(6) . ?
Cu03 N00R 2.033(2) . ?
Cu03 N00S 2.019(2) . ?
Cu03 N00W 1.951(2) . ?
Cu04 Cl06 2.6032(6) . ?
Cu04 Cl0A 2.2268(6) . ?
Cu04 N00U 1.941(2) . ?
Cu04 N00V 2.013(2) . ?
Cu04 N00X 2.031(2) . ?
Cr05 O3 1.9882(17) . ?
Cr05 O5 1.9553(18) . ?
Cr05 O10B 2.003(8) . ?
Cr05 O4 1.9800(18) . ?
Cr05 O9B 2.020(5) . ?
Cr05 O6 1.958(2) . ?
Cr05 O9A 1.917(4) . ?
Cr05 O10A 1.958(8) . ?
O3 C01E 1.273(3) . ?
O5 C01T 1.284(3) . ?
O10B C0 1.278(9) . ?
O4 C01F 1.294(3) . ?
N1 C00Z 1.343(3) . ?
N1 C011 1.340(3) . ?
O1 C01E 1.231(3) . ?
O2 C01F 1.213(3) . ?
N00I C01B 1.358(3) . ?
N00I C01I 1.344(3) . ?
O9B C1 1.298(7) . ?
N00K C015 1.338(3) . ?
N00K C01H 1.340(3) . ?
N00L C010 1.354(3) . ?
N00L C01W 1.346(3) . ?
N00M C016 1.359(3) . ?
N00M C018 1.338(3) . ?
O8 C01T 1.221(3) . ?
N00O C012 1.353(3) . ?
N00O C01Z 1.340(3) . ?
O6 C02I 1.285(4) . ?
N00R C019 1.340(3) . ?
N00R C01C 1.358(3) . ?
N00S C021 1.362(3) . ?
N00S C029 1.334(4) . ?
N00U C01O 1.346(4) . ?
N00U C01U 1.333(4) . ?
N00V C01X 1.359(3) . ?
N00V C023 1.340(3) . ?
N00W C01Y 1.347(4) . ?
N00W C020 1.341(4) . ?
N00X C01V 1.355(3) . ?
N00X C02M 1.343(4) . ?
C00Z C010 1.475(4) . ?
C00Z C013 1.386(3) . ?
C010 C025 1.387(4) . ?
C011 C01B 1.482(3) . ?
C011 C01D 1.387(3) . ?
C012 C01H 1.480(4) . ?
C012 C02G 1.383(4) . ?
C013 C01N 1.389(4) . ?
O11B C0 1.218(7) . ?
C015 C016 1.475(3) . ?
C015 C024 1.389(3) . ?
C016 C01K 1.385(3) . ?
O7 C02I 1.224(3) . ?
C018 C01Q 1.380(4) . ?
C019 C01L 1.384(4) . ?
C01B C01J 1.381(3) . ?
C01C C020 1.473(4) . ?
C01C C027 1.382(4) . ?
C01D C01N 1.384(4) . ?
C01E C01F 1.546(3) . ?
C01H C026 1.385(4) . ?
C01I C01P 1.385(4) . ?
C01J C01M 1.392(4) . ?
C01K C01S 1.388(4) . ?
C01L C022 1.389(4) . ?
C01M C01P 1.377(4) . ?
C01O C01V 1.476(5) . ?
C01O C02A 1.388(4) . ?
C01Q C01S 1.382(4) . ?
C01T C02I 1.551(4) . ?
C01U C01X 1.485(4) . ?
C01U C02J 1.399(4) . ?
C01V C02S 1.391(4) . ?
C01W C02P 1.383(4) . ?
C01X C02C 1.370(4) . ?
C01Y C021 1.468(5) . ?
C01Y C028 1.401(4) . ?
C01Z C02L 1.389(4) . ?
C020 C02F 1.393(4) . ?
C021 C02U 1.382(4) . ?
C022 C027 1.388(4) . ?
C023 C02H 1.374(4) . ?
C024 C02R 1.386(4) . ?
C025 C02E 1.387(4) . ?
C026 C02R 1.384(4) . ?
C028 C02Q 1.382(5) . ?
C029 C02W 1.386(4) . ?
C02A C02V 1.377(5) . ?
C02C C02T 1.391(4) . ?
C0 C1 1.545(8) . ?
C02E C02P 1.374(4) . ?
C02F C02Q 1.383(5) . ?
C02G C02N 1.382(4) . ?
C02H C02T 1.380(4) . ?
C02J C02V 1.391(5) . ?
C02L C02N 1.370(4) . ?
C02M C02Y 1.381(5) . ?
O12B C1 1.233(6) . ?
C02S C030 1.375(5) . ?
C02U C02Z 1.382(5) . ?
C02W C02Z 1.390(5) . ?
C02Y C030 1.378(5) . ?
O12A C2 1.236(6) . ?
C2 C3 1.541(8) . ?
C2 O9A 1.276(7) . ?
C3 O11A 1.227(6) . ?
C3 O10A 1.294(8) . ?

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
Cl06 Cu01 Cl07 103.01(2) . . ?
N1 Cu01 Cl06 157.29(6) . . ?
N1 Cu01 Cl07 99.70(5) . . ?
N1 Cu01 N00I 79.98(8) . . ?
N1 Cu01 N00L 79.61(8) . . ?
N00I Cu01 Cl06 97.96(6) . . ?
N00I Cu01 Cl07 95.88(5) . . ?
N00I Cu01 N00L 159.25(8) . . ?
N00L Cu01 Cl06 99.41(6) . . ?
N00L Cu01 Cl07 91.18(5) . . ?
Cl07 Cu02 Cl08 103.67(2) . . ?
N00K Cu02 Cl07 148.83(6) . . ?
N00K Cu02 Cl08 107.49(6) . . ?
N00K Cu02 N00M 79.22(8) . . ?
N00K Cu02 N00O 79.49(9) . . ?
N00M Cu02 Cl07 98.28(5) . . ?
N00M Cu02 Cl08 93.01(5) . . ?
N00O Cu02 Cl07 97.19(6) . . ?
N00O Cu02 Cl08 98.33(6) . . ?
N00O Cu02 N00M 158.08(8) . . ?
Cl09 Cu03 Cl0A 95.94(2) . . ?
N00R Cu03 Cl09 99.78(6) . . ?
N00R Cu03 Cl0A 99.88(6) . . ?
N00S Cu03 Cl09 99.47(7) . . ?
N00S Cu03 Cl0A 86.68(6) . . ?
N00S Cu03 N00R 158.88(9) . . ?
N00W Cu03 Cl09 163.69(6) . . ?
N00W Cu03 Cl0A 100.30(6) . . ?
N00W Cu03 N00R 79.06(9) . . ?
N00W Cu03 N00S 80.02(10) . . ?
Cl0A Cu04 Cl06 101.90(2) . . ?
N00U Cu04 Cl06 100.82(6) . . ?
N00U Cu04 Cl0A 157.27(6) . . ?
N00U Cu04 N00V 80.47(10) . . ?
N00U Cu04 N00X 79.40(10) . . ?
N00V Cu04 Cl06 97.00(6) . . ?
N00V Cu04 Cl0A 97.22(6) . . ?
N00V Cu04 N00X 159.62(9) . . ?
N00X Cu04 Cl06 89.88(6) . . ?
N00X Cu04 Cl0A 100.11(7) . . ?
O3 Cr05 O10B 90.6(2) . . ?
O3 Cr05 O9B 168.77(17) . . ?
O5 Cr05 O3 90.50(7) . . ?
O5 Cr05 O10B 92.7(2) . . ?
O5 Cr05 O4 170.89(7) . . ?
O5 Cr05 O9B 95.42(15) . . ?
O5 Cr05 O6 82.58(8) . . ?
O5 Cr05 O10A 94.2(2) . . ?
O10B Cr05 O9B 79.6(3) . . ?
O4 Cr05 O3 81.96(7) . . ?
O4 Cr05 O10B 92.5(2) . . ?
O4 Cr05 O9B 92.89(15) . . ?
O6 Cr05 O3 92.82(8) . . ?
O6 Cr05 O10B 174.2(2) . . ?
O6 Cr05 O4 92.65(8) . . ?
O6 Cr05 O9B 97.40(18) . . ?
O9A Cr05 O3 172.96(15) . . ?
O9A Cr05 O5 96.44(15) . . ?
O9A Cr05 O4 91.02(15) . . ?
O9A Cr05 O6 86.93(18) . . ?
O9A Cr05 O10A 85.3(3) . . ?
O10A Cr05 O3 95.3(2) . . ?
O10A Cr05 O4 91.6(3) . . ?
O10A Cr05 O6 171.3(2) . . ?
Cu01 Cl06 Cu04 100.12(2) . . ?
Cu02 Cl07 Cu01 105.84(2) . . ?
Cu04 Cl0A Cu03 100.49(2) . . ?
C01E O3 Cr05 114.67(15) . . ?
C01T O5 Cr05 114.80(16) . . ?
C0 O10B Cr05 117.7(6) . . ?
C01F O4 Cr05 114.77(15) . . ?
C00Z N1 Cu01 118.89(17) . . ?
C011 N1 Cu01 118.70(16) . . ?
C011 N1 C00Z 122.4(2) . . ?
C01B N00I Cu01 114.69(15) . . ?
C01I N00I Cu01 126.75(17) . . ?
C01I N00I C01B 118.5(2) . . ?
C1 O9B Cr05 115.4(4) . . ?
C015 N00K Cu02 118.98(16) . . ?
C015 N00K C01H 122.1(2) . . ?
C01H N00K Cu02 118.88(17) . . ?
C010 N00L Cu01 114.51(17) . . ?
C01W N00L Cu01 126.50(18) . . ?
C01W N00L C010 118.7(2) . . ?
C016 N00M Cu02 114.75(15) . . ?
C018 N00M Cu02 125.92(17) . . ?
C018 N00M C016 118.9(2) . . ?
C012 N00O Cu02 114.71(17) . . ?
C01Z N00O Cu02 126.32(18) . . ?
C01Z N00O C012 118.9(2) . . ?
C02I O6 Cr05 114.88(18) . . ?
C019 N00R Cu03 126.44(18) . . ?
C019 N00R C01C 118.4(2) . . ?
C01C N00R Cu03 115.18(18) . . ?
C021 N00S Cu03 114.3(2) . . ?
C029 N00S Cu03 125.82(19) . . ?
C029 N00S C021 119.5(3) . . ?
C01O N00U Cu04 119.1(2) . . ?
C01U N00U Cu04 118.28(19) . . ?
C01U N00U C01O 122.5(2) . . ?
C01X N00V Cu04 114.40(19) . . ?
C023 N00V Cu04 126.79(19) . . ?
C023 N00V C01X 118.8(3) . . ?
C01Y N00W Cu03 118.3(2) . . ?
C020 N00W Cu03 119.39(18) . . ?
C020 N00W C01Y 122.2(2) . . ?
C01V N00X Cu04 115.1(2) . . ?
C02M N00X Cu04 126.1(2) . . ?
C02M N00X C01V 118.6(3) . . ?
N1 C00Z C010 112.6(2) . . ?
N1 C00Z C013 119.8(2) . . ?
C013 C00Z C010 127.5(2) . . ?
N00L C010 C00Z 114.2(2) . . ?
N00L C010 C025 121.9(2) . . ?
C025 C010 C00Z 123.9(2) . . ?
N1 C011 C01B 112.8(2) . . ?
N1 C011 C01D 120.1(2) . . ?
C01D C011 C01B 127.1(2) . . ?
N00O C012 C01H 114.4(2) . . ?
N00O C012 C02G 121.8(3) . . ?
C02G C012 C01H 123.8(2) . . ?
C00Z C013 C01N 118.6(2) . . ?
N00K C015 C016 112.7(2) . . ?
N00K C015 C024 120.5(2) . . ?
C024 C015 C016 126.8(2) . . ?
N00M C016 C015 113.9(2) . . ?
N00M C016 C01K 121.9(2) . . ?
C01K C016 C015 124.2(2) . . ?
N00M C018 C01Q 122.0(2) . . ?
N00R C019 C01L 122.2(2) . . ?
N00I C01B C011 113.8(2) . . ?
N00I C01B C01J 122.2(2) . . ?
C01J C01B C011 124.0(2) . . ?
N00R C01C C020 113.7(3) . . ?
N00R C01C C027 122.4(2) . . ?
C027 C01C C020 123.9(2) . . ?
C01N C01D C011 118.5(2) . . ?
O3 C01E C01F 114.9(2) . . ?
O1 C01E O3 126.3(2) . . ?
O1 C01E C01F 118.8(2) . . ?
O4 C01F C01E 113.7(2) . . ?
O2 C01F O4 125.7(2) . . ?
O2 C01F C01E 120.6(2) . . ?
N00K C01H C012 112.4(2) . . ?
N00K C01H C026 120.1(3) . . ?
C026 C01H C012 127.5(2) . . ?
N00I C01I C01P 122.1(2) . . ?
C01B C01J C01M 118.6(2) . . ?
C016 C01K C01S 118.6(2) . . ?
C019 C01L C022 119.5(3) . . ?
C01P C01M C01J 119.4(3) . . ?
C01D C01N C013 120.5(2) . . ?
N00U C01O C01V 112.7(2) . . ?
N00U C01O C02A 120.0(3) . . ?
C02A C01O C01V 127.2(3) . . ?
C01M C01P C01I 119.2(2) . . ?
C018 C01Q C01S 119.3(2) . . ?
C01Q C01S C01K 119.3(3) . . ?
O5 C01T C02I 113.5(2) . . ?
O8 C01T O5 125.9(3) . . ?
O8 C01T C02I 120.6(2) . . ?
N00U C01U C01X 113.1(2) . . ?
N00U C01U C02J 120.1(3) . . ?
C02J C01U C01X 126.8(3) . . ?
N00X C01V C01O 113.6(3) . . ?
N00X C01V C02S 121.4(3) . . ?
C02S C01V C01O 125.0(3) . . ?
N00L C01W C02P 121.7(3) . . ?
N00V C01X C01U 113.7(3) . . ?
N00V C01X C02C 121.7(3) . . ?
C02C C01X C01U 124.5(3) . . ?
N00W C01Y C021 112.7(2) . . ?
N00W C01Y C028 119.1(3) . . ?
C028 C01Y C021 128.2(3) . . ?
N00O C01Z C02L 121.7(3) . . ?
N00W C020 C01C 112.6(2) . . ?
N00W C020 C02F 120.6(3) . . ?
C02F C020 C01C 126.8(3) . . ?
N00S C021 C01Y 114.4(3) . . ?
N00S C021 C02U 121.1(3) . . ?
C02U C021 C01Y 124.5(3) . . ?
C027 C022 C01L 118.7(3) . . ?
N00V C023 C02H 122.4(3) . . ?
C02R C024 C015 118.0(3) . . ?
C02E C025 C010 118.8(3) . . ?
C02R C026 C01H 118.5(2) . . ?
C01C C027 C022 118.9(3) . . ?
C02Q C028 C01Y 119.3(3) . . ?
N00S C029 C02W 122.2(3) . . ?
C02V C02A C01O 118.3(3) . . ?
C01X C02C C02T 118.8(3) . . ?
O10B C0 C1 112.8(6) . . ?
O11B C0 O10B 127.7(7) . . ?
O11B C0 C1 119.5(5) . . ?
C02P C02E C025 119.2(3) . . ?
C02Q C02F C020 118.4(3) . . ?
C02N C02G C012 118.7(3) . . ?
C023 C02H C02T 118.7(3) . . ?
O6 C02I C01T 113.5(2) . . ?
O7 C02I O6 125.9(3) . . ?
O7 C02I C01T 120.6(3) . . ?
C02V C02J C01U 117.7(3) . . ?
C02N C02L C01Z 119.2(3) . . ?
N00X C02M C02Y 122.2(3) . . ?
C02L C02N C02G 119.6(3) . . ?
C02E C02P C01W 119.6(3) . . ?
C028 C02Q C02F 120.4(3) . . ?
C026 C02R C024 120.8(2) . . ?
C030 C02S C01V 119.4(3) . . ?
C02H C02T C02C 119.6(3) . . ?
C021 C02U C02Z 119.1(3) . . ?
C02A C02V C02J 121.4(3) . . ?
C029 C02W C02Z 118.4(4) . . ?
O9B C1 C0 114.3(5) . . ?
O12B C1 O9B 123.8(6) . . ?
O12B C1 C0 121.8(6) . . ?
C030 C02Y C02M 119.3(4) . . ?
C02U C02Z C02W 119.7(3) . . ?
C02S C030 C02Y 119.1(3) . . ?
O12A C2 C3 119.8(6) . . ?
O12A C2 O9A 124.5(6) . . ?
O9A C2 C3 115.7(4) . . ?
O11A C3 C2 121.4(5) . . ?
O11A C3 O10A 124.4(6) . . ?
O10A C3 C2 114.2(5) . . ?
C2 O9A Cr05 112.9(4) . . ?
C3 O10A Cr05 111.8(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 98.6 24.8 ?
2 0.000 0.500 0.500 137.4 44.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.847

# start Validation Reply Form
_vrf_PLAT420_p53                 
;
PROBLEM: D-H Bond Without Acceptor  Ow1      --Hw1A     .     Please Check 
RESPONSE: Due to a disorder of the oxalate group and water molecule O25/O26
hydrogen bonding network is not complete.
;
_vrf_PLAT420_p53_2               
;
PROBLEM: D-H Bond Without Acceptor  Ow1      --Hw1A     .     Please Check 
RESPONSE: Due to a disorder of the oxalate group and water molecule O25/O26
hydrogen bonding network is not complete.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_p100
_database_code_depnum_ccdc_archive 'CCDC 2174689'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2021-11-02T14:46:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C38 H30 Cr Cu2 N7 O21'
_chemical_formula_weight         1099.79

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z

_cell_length_a                   10.8670(5)
_cell_length_b                   8.6697(3)
_cell_length_c                   23.7339(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.663(4)
_cell_angle_gamma                90
_cell_volume                     2220.95(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4805
_cell_measurement_theta_min      3.727
_cell_measurement_theta_max      75.773
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1114
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.33453
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_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            11112
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         75.976
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             4567
_reflns_number_gt                3888
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2689
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_restrained_S_all      1.151
_refine_ls_number_reflns         4567
_refine_ls_number_parameters     378
_refine_ls_number_restraints     20
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.151
_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'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

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

# 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 0.24801(6) 0.25332(6) 0.58859(3) 0.0563(3) Uani d 1 . . Cu
Cr1 0 0.50304(9) 0.75 0.0514(3) Uani d 1 . . Cr
O1 0.2268(3) 0.2483(3) 0.66979(14) 0.0616(8) Uani d 1 . . O
O2 0.0554(3) 0.3948(3) 0.59300(12) 0.0595(7) Uani d 1 . . O
O3 -0.0297(3) 0.4940(3) 0.66649(12) 0.0569(7) Uani d 1 . . O
O4 0.1295(3) 0.3478(3) 0.73863(12) 0.0570(7) Uani d 1 . . O
O5A 0.5398(14) 0.1023(11) 0.5633(4) 0.087(3) Uani d 0.374(7) A 1 O
O6A 0.6204(11) 0.2459(13) 0.6333(6) 0.086(3) Uani d 0.374(7) A 1 O
O7A 0.4403(8) 0.1360(12) 0.6314(4) 0.0553(18) Uani d 0.374(7) A 1 O
O5B 0.491(4) 0.164(4) 0.5761(11) 0.087(3) Uani d 0.126(7) A 2 O
O6B 0.641(3) 0.167(4) 0.6406(16) 0.086(3) Uani d 0.126(7) A 2 O
O7B 0.439(3) 0.118(4) 0.6484(11) 0.0553(18) Uani d 0.126(7) A 2 O
O7 0.1191(4) 0.6716(4) 0.74564(14) 0.0698(8) Uani d 1 . . O
O8 0.1246(7) 0.9282(5) 0.7430(2) 0.1104(18) Uani d 1 . . O
O9 0.3834(3) 0.0494(5) 0.74247(14) 0.0698(8) Uani d 1 . . O
H9A 0.437117 0.114541 0.74861 0.105 Uiso d 1 . . H
O10 0.377(2) 0.557(3) 0.7765(8) 0.178(8) Uani d 0.5 . . O
H10 0.414881 0.473484 0.778491 0.22(4) Uiso d 1 . . H
O11 0.0896(5) 1.1356(4) 0.83777(18) 0.0902(12) Uani d 1 . . O
H11A 0.048542 1.179767 0.803566 0.135 Uiso d 1 . . H
H11B 0.128254 1.047163 0.822994 0.135 Uiso d 1 . . H
O12 0.4530(14) 0.294(3) 0.7553(7) 0.199(10) Uani d 0.5 . . O
N1 0.3271(4) 0.4645(5) 0.58350(18) 0.0642(9) Uani d 1 . . N
N2 0.2564(3) 0.2626(4) 0.50809(16) 0.0538(7) Uani d 1 . . N
N3 0.1792(3) 0.0437(4) 0.56589(14) 0.0544(7) Uani d 1 . . N
N4A 0.5389(8) 0.1565(10) 0.6124(4) 0.0398(19) Uani d 0.374(7) A 1 N
N4B 0.531(2) 0.148(3) 0.6263(13) 0.0398(19) Uani d 0.126(7) A 2 N
C1 0.3644(5) 0.5623(7) 0.6264(3) 0.0786(13) Uani d 1 . . C
H1 0.358787 0.531418 0.663545 0.094 Uiso calc 1 . . H
C2 0.4108(5) 0.7072(7) 0.6165(3) 0.0881(18) Uani d 1 . . C
H2 0.43597 0.77291 0.646585 0.106 Uiso calc 1 . . H
C3 0.4192(5) 0.7530(5) 0.5613(4) 0.0835(18) Uani d 1 . . C
H3 0.449013 0.850619 0.553879 0.1 Uiso calc 1 . . H
C4 0.3829(5) 0.6521(6) 0.5172(3) 0.0765(13) Uani d 1 . . C
H4 0.389602 0.680275 0.479846 0.092 Uiso calc 1 . . H
C5 0.3368(4) 0.5099(5) 0.5293(2) 0.0646(11) Uani d 1 . . C
C6 0.2940(4) 0.3954(5) 0.4858(2) 0.0589(9) Uani d 1 . . C
C7 0.2936(5) 0.4086(7) 0.4278(2) 0.0723(12) Uani d 1 . . C
H7 0.318374 0.499659 0.411744 0.087 Uiso calc 1 . . H
C8 0.2552(5) 0.2830(8) 0.3940(2) 0.0762(12) Uani d 1 . . C
H8 0.254514 0.290169 0.354912 0.091 Uiso calc 1 . . H
C9 0.2180(5) 0.1472(6) 0.41756(19) 0.0673(11) Uani d 1 . . C
H9 0.193623 0.062425 0.39498 0.081 Uiso calc 1 . . H
C10 0.2184(4) 0.1418(5) 0.47602(17) 0.0552(8) Uani d 1 . . C
C11 0.1743(4) 0.0138(5) 0.51000(18) 0.0551(9) Uani d 1 . . C
C12 0.1291(4) -0.1254(5) 0.4865(2) 0.0623(10) Uani d 1 . . C
H12 0.127649 -0.144771 0.447893 0.075 Uiso calc 1 . . H
C13 0.0863(5) -0.2342(5) 0.5225(2) 0.0659(11) Uani d 1 . . C
H13 0.05517 -0.327899 0.508048 0.079 Uiso calc 1 . . H
C14 0.0900(5) -0.2036(5) 0.5788(2) 0.0698(11) Uani d 1 . . C
H14 0.060936 -0.27563 0.603104 0.084 Uiso calc 1 . . H
C15 0.1385(4) -0.0615(5) 0.5999(2) 0.0618(9) Uani d 1 . . C
H15 0.142092 -0.040967 0.63856 0.074 Uiso calc 1 . . H
C16 0.0477(4) 0.4099(4) 0.64343(16) 0.0508(8) Uani d 1 . . C
C17 0.1423(4) 0.3278(4) 0.68694(16) 0.0528(8) Uani d 1 . . C
C18 0.0714(7) 0.8055(5) 0.7471(2) 0.0771(14) Uani d 1 . . C
C19 0.387(2) -0.112(2) 0.7601(11) 0.204(17) Uani d 0.5 . . C
C20 0.372(3) 0.717(3) 0.7547(10) 0.138(7) Uani d 0.5 . . C



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

# 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 N2 . 1.925(4) ?
Cu1 O1 . 1.968(3) ?
Cu1 N3 . 2.015(4) ?
Cu1 N1 . 2.033(4) ?
Cu1 O7A . 2.438(8) ?
Cu1 O2 . 2.439(3) ?
Cr1 O7 . 1.963(3) ?
Cr1 O7 2_556 1.963(3) ?
Cr1 O3 . 1.972(3) ?
Cr1 O3 2_556 1.972(3) ?
Cr1 O4 . 1.988(3) ?
Cr1 O4 2_556 1.988(3) ?
O1 C17 . 1.254(5) ?
O2 C16 . 1.217(5) ?
O3 C16 . 1.282(5) ?
O4 C17 . 1.263(5) ?
O5A N4A . 1.259(12) ?
O6A N4A . 1.237(12) ?
O7A N4A . 1.222(10) ?
O5B N4B . 1.228(19) ?
O6B N4B . 1.213(18) ?
O7B N4B . 1.211(18) ?
O7 C18 . 1.273(7) ?
O8 C18 . 1.219(7) ?
O9 C19 . 1.46(2) ?
O9 H9A . 0.8129 ?
O10 C20 . 1.483(18) ?
O10 H10 . 0.83(2) ?
O11 H11A . 0.960(10) ?
O11 H11B . 0.9598 ?
O12 O12 2_656 1.08(3) ?
N1 C1 . 1.350(7) ?
N1 C5 . 1.360(7) ?
N2 C10 . 1.332(5) ?
N2 C6 . 1.350(6) ?
N3 C15 . 1.328(6) ?
N3 C11 . 1.346(6) ?
C1 C2 . 1.384(9) ?
C1 H1 . 0.93 ?
C2 C3 . 1.381(11) ?
C2 H2 . 0.93 ?
C3 C4 . 1.387(9) ?
C3 H3 . 0.93 ?
C4 C5 . 1.374(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.469(7) ?
C6 C7 . 1.381(7) ?
C7 C8 . 1.387(9) ?
C7 H7 . 0.93 ?
C8 C9 . 1.383(8) ?
C8 H8 . 0.93 ?
C9 C10 . 1.388(6) ?
C9 H9 . 0.93 ?
C10 C11 . 1.483(6) ?
C11 C12 . 1.395(6) ?
C12 C13 . 1.388(7) ?
C12 H12 . 0.93 ?
C13 C14 . 1.359(8) ?
C13 H13 . 0.93 ?
C14 C15 . 1.409(7) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 . 1.543(5) ?
C18 C18 2_556 1.575(14) ?
C19 C20 1_545 1.50(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 175.87(14) . . ?
N2 Cu1 N3 80.27(14) . . ?
O1 Cu1 N3 99.20(14) . . ?
N2 Cu1 N1 80.46(16) . . ?
O1 Cu1 N1 100.17(15) . . ?
N3 Cu1 N1 160.61(16) . . ?
N2 Cu1 O7A 107.1(2) . . ?
O1 Cu1 O7A 77.0(2) . . ?
N3 Cu1 O7A 90.5(3) . . ?
N1 Cu1 O7A 93.0(3) . . ?
N2 Cu1 O2 99.28(12) . . ?
O1 Cu1 O2 76.73(12) . . ?
N3 Cu1 O2 99.86(12) . . ?
N1 Cu1 O2 85.46(14) . . ?
O7A Cu1 O2 153.0(2) . . ?
O7 Cr1 O7 83.8(2) . 2_556 ?
O7 Cr1 O3 90.50(14) . . ?
O7 Cr1 O3 92.91(13) 2_556 . ?
O7 Cr1 O3 92.91(13) . 2_556 ?
O7 Cr1 O3 90.50(14) 2_556 2_556 ?
O3 Cr1 O3 175.42(15) . 2_556 ?
O7 Cr1 O4 90.88(15) . . ?
O7 Cr1 O4 173.03(14) 2_556 . ?
O3 Cr1 O4 82.67(11) . . ?
O3 Cr1 O4 94.22(12) 2_556 . ?
O7 Cr1 O4 173.03(14) . 2_556 ?
O7 Cr1 O4 90.88(15) 2_556 2_556 ?
O3 Cr1 O4 94.22(12) . 2_556 ?
O3 Cr1 O4 82.67(12) 2_556 2_556 ?
O4 Cr1 O4 94.80(19) . 2_556 ?
C17 O1 Cu1 118.6(3) . . ?
C16 O2 Cu1 104.7(3) . . ?
C16 O3 Cr1 114.4(2) . . ?
C17 O4 Cr1 112.6(2) . . ?
N4A O7A Cu1 122.1(6) . . ?
C18 O7 Cr1 113.9(4) . . ?
C19 O9 H9A 128.4 . . ?
C20 O10 H10 146(10) . . ?
H11A O11 H11B 101 . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Cu1 127.8(4) . . ?
C5 N1 Cu1 113.3(3) . . ?
C10 N2 C6 122.3(4) . . ?
C10 N2 Cu1 119.2(3) . . ?
C6 N2 Cu1 118.4(3) . . ?
C15 N3 C11 119.3(4) . . ?
C15 N3 Cu1 126.6(3) . . ?
C11 N3 Cu1 114.1(3) . . ?
O7A N4A O6A 124.1(11) . . ?
O7A N4A O5A 112.9(10) . . ?
O6A N4A O5A 121.5(11) . . ?
O7B N4B O6B 138(3) . . ?
O7B N4B O5B 103(2) . . ?
O6B N4B O5B 119(3) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C6 C7 119.7(4) . . ?
N2 C6 C5 112.7(4) . . ?
C7 C6 C5 127.5(4) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 117.7(5) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 120.6(4) . . ?
N2 C10 C11 112.1(4) . . ?
C9 C10 C11 127.2(4) . . ?
N3 C11 C12 122.1(4) . . ?
N3 C11 C10 114.4(3) . . ?
C12 C11 C10 123.4(4) . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 H12 121 . . ?
C11 C12 H12 121 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.4(4) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O2 C16 O3 127.2(4) . . ?
O2 C16 C17 119.5(4) . . ?
O3 C16 C17 113.3(3) . . ?
O1 C17 O4 123.9(4) . . ?
O1 C17 C16 119.5(4) . . ?
O4 C17 C16 116.6(3) . . ?
O8 C18 O7 126.6(7) . . ?
O8 C18 C18 119.2(5) . 2_556 ?
O7 C18 C18 114.2(3) . 2_556 ?
O9 C19 C20 158(2) . 1_545 ?
C19 C20 O10 154(2) 1_565 . ?

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 O7A N4A O6A 102.0(11) . . . . ?
Cu1 O7A N4A O5A -64.3(11) . . . . ?
C5 N1 C1 C2 0.6(8) . . . . ?
Cu1 N1 C1 C2 -176.3(4) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
Cu1 N1 C5 C4 177.1(4) . . . . ?
C1 N1 C5 C6 179.9(4) . . . . ?
Cu1 N1 C5 C6 -2.8(5) . . . . ?
C3 C4 C5 N1 -0.8(7) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C10 N2 C6 C7 0.1(6) . . . . ?
Cu1 N2 C6 C7 -176.0(3) . . . . ?
C10 N2 C6 C5 -177.5(4) . . . . ?
Cu1 N2 C6 C5 6.4(5) . . . . ?
N1 C5 C6 N2 -2.1(5) . . . . ?
C4 C5 C6 N2 178.0(4) . . . . ?
N1 C5 C6 C7 -179.5(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
N2 C6 C7 C8 -0.7(7) . . . . ?
C5 C6 C7 C8 176.5(5) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C6 N2 C10 C9 1.1(6) . . . . ?
Cu1 N2 C10 C9 177.1(3) . . . . ?
C6 N2 C10 C11 -176.3(4) . . . . ?
Cu1 N2 C10 C11 -0.3(5) . . . . ?
C8 C9 C10 N2 -1.7(7) . . . . ?
C8 C9 C10 C11 175.4(5) . . . . ?
C15 N3 C11 C12 -0.8(6) . . . . ?
Cu1 N3 C11 C12 -179.9(3) . . . . ?
C15 N3 C11 C10 178.1(4) . . . . ?
Cu1 N3 C11 C10 -1.0(4) . . . . ?
N2 C10 C11 N3 0.9(5) . . . . ?
C9 C10 C11 N3 -176.3(4) . . . . ?
N2 C10 C11 C12 179.7(4) . . . . ?
C9 C10 C11 C12 2.5(7) . . . . ?
N3 C11 C12 C13 1.0(6) . . . . ?
C10 C11 C12 C13 -177.7(4) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N3 C15 C14 -0.2(6) . . . . ?
Cu1 N3 C15 C14 178.8(3) . . . . ?
C13 C14 C15 N3 0.8(7) . . . . ?
Cu1 O2 C16 O3 170.2(3) . . . . ?
Cu1 O2 C16 C17 -6.8(4) . . . . ?
Cr1 O3 C16 O2 -174.0(3) . . . . ?
Cr1 O3 C16 C17 3.2(4) . . . . ?
Cu1 O1 C17 O4 -171.2(3) . . . . ?
Cu1 O1 C17 C16 7.8(5) . . . . ?
Cr1 O4 C17 O1 172.1(3) . . . . ?
Cr1 O4 C17 C16 -6.9(4) . . . . ?
O2 C16 C17 O1 1.0(6) . . . . ?
O3 C16 C17 O1 -176.4(4) . . . . ?
O2 C16 C17 O4 -180.0(4) . . . . ?
O3 C16 C17 O4 2.6(5) . . . . ?
Cr1 O7 C18 O8 -177.3(5) . . . . ?
Cr1 O7 C18 C18 0.9(6) . . . 2_556 ?



# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# start Validation Reply Form
_vrf_PLAT417_lidija_p100         
;
PROBLEM: Short Inter D-H..H-D       H9A      ..H9A      .       1.36 Ang.  
RESPONSE: The molecule is disordered with two components (occupancy 0.5)
relatdy by a twofold axis.
;
_vrf_PLAT430_lidija_p100         
;
PROBLEM: Short Inter D...A Contact  O12      ..O12      .       1.08 Ang.  
RESPONSE: The molecule is disordered with two components (occupancy 0.5)
relatdy by a twofold axis.
;
# end Validation Reply Form 

# 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_l-p331
_database_code_depnum_ccdc_archive 'CCDC 2174685'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2022-08-22T13:49:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C37 H34 Cr Cu2 N6 O20'
_chemical_formula_weight         1061.78

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

# 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                   12.148(3)
_cell_length_b                   13.597(19)
_cell_length_c                   13.88(2)
_cell_angle_alpha                75.06(12)
_cell_angle_beta                 71.12(9)
_cell_angle_gamma                74.93(8)
_cell_volume                     2057(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.0
_cell_measurement_theta_max      15.0
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_type   none

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        1
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_number            7871
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_full        25.078
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_refine_special_details          
;
 Refined as a 2-component twin.
;
_reflns_number_total             7871
_reflns_number_gt                5914
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2154
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_number_reflns         7871
_refine_ls_number_parameters     622
_refine_ls_number_restraints     22
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1238P)²+9.8192P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.119
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'

_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

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

# 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 0.48887(8) 0.36992(7) 0.37785(7) 0.0380(3) Uani d 1 . . Cu
Cu2 0.14397(9) 0.60768(7) 0.61658(8) 0.0432(3) Uani d 1 . . Cu
Cr1 0.22664(10) 0.29287(9) 0.28862(9) 0.0348(3) Uani d 1 . . Cr
O1 0.0837(4) 0.4016(3) 0.3261(4) 0.0418(13) Uani d 1 . . O
O2 0.2923(4) 0.4112(4) 0.1912(4) 0.0448(13) Uani d 1 . . O
O3 0.0383(5) 0.5744(4) 0.3084(5) 0.0545(15) Uani d 1 . . O
O4 0.2483(6) 0.5838(5) 0.1514(6) 0.073(2) Uani d 1 . . O
O5 0.3674(4) 0.1888(4) 0.2417(5) 0.0480(13) Uani d 1 . . O
O6 0.1751(5) 0.2581(4) 0.1823(4) 0.0490(13) Uani d 1 . . O
O7 0.2330(7) 0.1570(6) 0.0671(6) 0.086(2) Uani d 1 . . O
O8 0.4328(7) 0.0714(6) 0.1410(7) 0.097(3) Uani d 1 . . O
O9 0.2837(4) 0.3143(4) 0.4002(4) 0.0400(12) Uani d 1 . . O
O10 0.1525(5) 0.1876(4) 0.3996(4) 0.0449(13) Uani d 1 . . O
O11 0.2446(5) 0.2751(5) 0.5729(4) 0.0527(14) Uani d 1 . . O
O12 0.1246(6) 0.1270(5) 0.5692(5) 0.0643(17) Uani d 1 . . O
O13 0.1459(5) 0.4983(4) 0.5486(5) 0.0530(15) Uani d 1 . . O
H13A 0.101(8) 0.446(6) 0.559(11) 0.13(5) Uiso d 1 . . H
H13B 0.224(3) 0.458(6) 0.539(10) 0.11(4) Uiso d 1 . . H
O14 0.3894(4) 0.4507(4) 0.4817(4) 0.0427(12) Uani d 1 . . O
O15 0.3717(4) 0.5696(4) 0.5735(4) 0.0399(12) Uani d 1 . . O
O16 0.0595(10) 0.7548(9) 0.1000(8) 0.122(4) Uani d 1 . . O
H16A 0.122(10) 0.696(8) 0.095(8) 0.184 Uiso d 1 . . H
H16B 0.018(12) 0.739(6) 0.172(4) 0.184 Uiso d 1 . . H
O17 0.8312(15) 0.8623(11) 0.2225(9) 0.162(5) Uani d 1 . . O
H17A 0.80(2) 0.851(15) 0.295(3) 0.243 Uiso d 1 . . H
H17B 0.86(2) 0.795(7) 0.207(15) 0.243 Uiso d 1 . . H
O18 0.3623(7) 0.1057(11) 0.8701(9) 0.172(6) Uani d 1 . . O
H18A 0.341(6) 0.168(10) 0.824(14) 0.257 Uiso d 1 . . H
H18B 0.287066 0.08777 0.9063 0.257 Uiso d 1 . . H
O19 0.3733(9) 0.9100(9) 0.0761(10) 0.190(7) Uani d 1 . . O
H19A 0.399(7) 0.954(13) 0.011(9) 0.284 Uiso d 1 . . H
H19B 0.28966 0.937475 0.0951 0.284 Uiso d 1 . . H
O20 0.1071(10) 0.9589(8) 0.0502(8) 0.347(18) Uani d 1 . . O
H20A 0.03686 0.92956 0.079885 0.521 Uiso d 1 . . H
H20B 0.101562 1.01535 -0.00607 0.521 Uiso d 1 . . H
N1 0.4957(6) 0.4862(5) 0.2514(5) 0.0450(15) Uani d 1 . . N
N2 0.5750(5) 0.2916(5) 0.2724(5) 0.0391(14) Uani d 1 . . N
N3 0.5255(5) 0.2286(5) 0.4667(5) 0.0413(14) Uani d 1 . . N
N4 0.1449(6) 0.7250(5) 0.4932(5) 0.0440(15) Uani d 1 . . N
N5 0.1208(6) 0.7211(4) 0.6854(5) 0.0414(15) Uani d 1 . . N
N6 0.1455(6) 0.5276(5) 0.7621(6) 0.0483(17) Uani d 1 . . N
C1 0.4601(8) 0.5882(7) 0.2505(9) 0.062(2) Uani d 1 . . C
H1 0.419544 0.611033 0.312611 0.074 Uiso calc 1 . . H
C2 0.4826(10) 0.6608(8) 0.1589(10) 0.072(3) Uani d 1 . . C
H2 0.457318 0.731323 0.159857 0.086 Uiso calc 1 . . H
C3 0.5411(9) 0.6281(9) 0.0691(9) 0.072(3) Uani d 1 . . C
H3 0.557019 0.676594 0.007847 0.087 Uiso calc 1 . . H
C4 0.5780(7) 0.5236(8) 0.0663(7) 0.060(2) Uani d 1 . . C
H4 0.617445 0.500679 0.004115 0.072 Uiso calc 1 . . H
C5 0.5540(7) 0.4538(7) 0.1601(6) 0.0456(19) Uani d 1 . . C
C6 0.5921(6) 0.3406(7) 0.1712(6) 0.0451(18) Uani d 1 . . C
C7 0.6460(7) 0.2834(8) 0.0928(7) 0.059(2) Uani d 1 . . C
H7 0.660913 0.316025 0.023501 0.071 Uiso calc 1 . . H
C8 0.6765(9) 0.1791(9) 0.1196(9) 0.067(3) Uani d 1 . . C
H8 0.709651 0.140213 0.06733 0.081 Uiso calc 1 . . H
C9 0.6602(8) 0.1283(8) 0.2215(8) 0.061(2) Uani d 1 . . C
H9 0.682815 0.056645 0.238698 0.073 Uiso calc 1 . . H
C10 0.6088(6) 0.1887(6) 0.2970(7) 0.0423(18) Uani d 1 . . C
C11 0.5858(6) 0.1532(5) 0.4113(7) 0.0410(17) Uani d 1 . . C
C12 0.6241(8) 0.0536(6) 0.4601(8) 0.056(2) Uani d 1 . . C
H12 0.665691 0.002295 0.421362 0.068 Uiso calc 1 . . H
C13 0.6003(9) 0.0312(7) 0.5660(9) 0.068(3) Uani d 1 . . C
H13 0.626208 -0.035325 0.599625 0.082 Uiso calc 1 . . H
C14 0.5391(8) 0.1063(8) 0.6213(8) 0.066(3) Uani d 1 . . C
H14 0.522463 0.091385 0.693201 0.08 Uiso calc 1 . . H
C15 0.5013(8) 0.2047(7) 0.5716(7) 0.054(2) Uani d 1 . . C
H15 0.458475 0.255644 0.610391 0.065 Uiso calc 1 . . H
C16 0.1649(8) 0.7164(8) 0.3940(7) 0.059(2) Uani d 1 . . C
H16 0.170668 0.652264 0.378692 0.071 Uiso calc 1 . . H
C17 0.1769(9) 0.8036(9) 0.3138(8) 0.069(3) Uani d 1 . . C
H17 0.192091 0.797079 0.245357 0.083 Uiso calc 1 . . H
C18 0.1661(8) 0.8979(8) 0.3367(8) 0.066(3) Uani d 1 . . C
H18 0.174661 0.956023 0.284023 0.08 Uiso calc 1 . . H
C19 0.1422(7) 0.9066(6) 0.4395(7) 0.052(2) Uani d 1 . . C
H19 0.133916 0.970628 0.45623 0.063 Uiso calc 1 . . H
C20 0.1310(6) 0.8194(6) 0.5162(6) 0.0415(17) Uani d 1 . . C
C21 0.1104(6) 0.8175(5) 0.6264(7) 0.0402(17) Uani d 1 . . C
C22 0.0806(7) 0.9015(6) 0.6760(7) 0.050(2) Uani d 1 . . C
H22 0.073192 0.969075 0.638384 0.06 Uiso calc 1 . . H
C23 0.0624(8) 0.8829(8) 0.7817(8) 0.061(2) Uani d 1 . . C
H23 0.041949 0.938941 0.814961 0.073 Uiso calc 1 . . H
C24 0.0736(7) 0.7836(7) 0.8401(7) 0.052(2) Uani d 1 . . C
H24 0.060035 0.772198 0.91163 0.062 Uiso calc 1 . . H
C25 0.1058(7) 0.7018(6) 0.7880(6) 0.0432(18) Uani d 1 . . C
C26 0.1270(6) 0.5896(6) 0.8302(6) 0.0453(19) Uani d 1 . . C
C27 0.1297(8) 0.5498(8) 0.9340(7) 0.062(3) Uani d 1 . . C
H27 0.116916 0.593196 0.980084 0.075 Uiso calc 1 . . H
C28 0.1523(9) 0.4422(9) 0.9641(10) 0.077(4) Uani d 1 . . C
H28 0.154751 0.412231 1.031817 0.092 Uiso calc 1 . . H
C29 0.1712(8) 0.3803(8) 0.8940(10) 0.072(3) Uani d 1 . . C
H29 0.186403 0.308462 0.914387 0.087 Uiso calc 1 . . H
C30 0.1675(8) 0.4241(7) 0.7940(8) 0.062(3) Uani d 1 . . C
H30 0.180521 0.381282 0.74725 0.074 Uiso calc 1 . . H
C31 0.1053(6) 0.4957(6) 0.2848(6) 0.0405(17) Uani d 1 . . C
C32 0.2250(7) 0.4992(6) 0.2022(6) 0.0445(18) Uani d 1 . . C
C33 0.2483(8) 0.1896(6) 0.1351(6) 0.0474(19) Uani d 1 . . C
C34 0.3604(7) 0.1439(6) 0.1746(7) 0.050(2) Uani d 1 . . C
C35 0.1638(6) 0.1856(5) 0.4882(6) 0.0405(18) Uani d 1 . . C
C36 0.2354(6) 0.2632(5) 0.4916(6) 0.0362(16) Uani d 1 . . C
C37 0.4308(6) 0.5069(5) 0.5162(5) 0.0322(15) Uani d 1 . . C



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

# 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 N2 . 1.899(7) ?
Cu1 O14 . 1.935(6) ?
Cu1 N3 . 2.026(7) ?
Cu1 N1 . 2.032(7) ?
Cu1 O15 2_666 2.398(5) ?
Cu2 N5 . 1.931(7) ?
Cu2 O13 . 1.948(6) ?
Cu2 N4 . 2.016(7) ?
Cu2 N6 . 2.036(8) ?
Cr1 O5 . 1.961(6) ?
Cr1 O10 . 1.967(6) ?
Cr1 O2 . 1.975(6) ?
Cr1 O6 . 1.976(6) ?
Cr1 O1 . 1.987(5) ?
Cr1 O9 . 1.998(6) ?
O1 C31 . 1.317(9) ?
O2 C32 . 1.276(10) ?
O3 C31 . 1.213(9) ?
O4 C32 . 1.234(10) ?
O5 C34 . 1.273(10) ?
O6 C33 . 1.263(10) ?
O7 C33 . 1.222(11) ?
O8 C34 . 1.217(10) ?
O9 C36 . 1.309(9) ?
O10 C35 . 1.272(10) ?
O11 C36 . 1.223(10) ?
O12 C35 . 1.231(10) ?
O13 H13A . 0.952(11) ?
O13 H13B . 0.951(11) ?
O14 C37 . 1.269(8) ?
O15 C37 . 1.241(8) ?
O16 H16A . 0.951(11) ?
O16 H16B . 0.954(11) ?
O17 H17A . 0.950(11) ?
O17 H17B . 0.950(11) ?
O18 H18A . 0.953(11) ?
O18 H18B . 0.950(7) ?
O19 H19A . 0.951(8) ?
O19 H19B . 0.960(9) ?
O20 H20A . 0.959(10) ?
O20 H20B . 0.950(5) ?
N1 C1 . 1.340(11) ?
N1 C5 . 1.358(11) ?
N2 C10 . 1.337(10) ?
N2 C6 . 1.363(10) ?
N3 C11 . 1.352(10) ?
N3 C15 . 1.356(11) ?
N4 C16 . 1.349(12) ?
N4 C20 . 1.358(10) ?
N5 C25 . 1.340(11) ?
N5 C21 . 1.354(10) ?
N6 C30 . 1.345(11) ?
N6 C26 . 1.353(11) ?
C1 C2 . 1.390(14) ?
C1 H1 . 0.93 ?
C2 C3 . 1.344(16) ?
C2 H2 . 0.93 ?
C3 C4 . 1.381(15) ?
C3 H3 . 0.93 ?
C4 C5 . 1.394(12) ?
C4 H4 . 0.93 ?
C5 C6 . 1.470(12) ?
C6 C7 . 1.389(12) ?
C7 C8 . 1.353(14) ?
C7 H7 . 0.93 ?
C8 C9 . 1.380(15) ?
C8 H8 . 0.93 ?
C9 C10 . 1.384(12) ?
C9 H9 . 0.93 ?
C10 C11 . 1.489(12) ?
C11 C12 . 1.383(11) ?
C12 C13 . 1.370(15) ?
C12 H12 . 0.93 ?
C13 C14 . 1.351(15) ?
C13 H13 . 0.93 ?
C14 C15 . 1.373(13) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 . 1.404(14) ?
C16 H16 . 0.93 ?
C17 C18 . 1.364(15) ?
C17 H17 . 0.93 ?
C18 C19 . 1.391(14) ?
C18 H18 . 0.93 ?
C19 C20 . 1.378(11) ?
C19 H19 . 0.93 ?
C20 C21 . 1.462(12) ?
C21 C22 . 1.393(11) ?
C22 C23 . 1.375(14) ?
C22 H22 . 0.93 ?
C23 C24 . 1.381(13) ?
C23 H23 . 0.93 ?
C24 C25 . 1.385(12) ?
C24 H24 . 0.93 ?
C25 C26 . 1.473(11) ?
C26 C27 . 1.410(13) ?
C27 C28 . 1.393(15) ?
C27 H27 . 0.93 ?
C28 C29 . 1.373(17) ?
C28 H28 . 0.93 ?
C29 C30 . 1.373(15) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C32 . 1.536(11) ?
C33 C34 . 1.551(12) ?
C35 C36 . 1.550(10) ?
C37 C37 2_666 1.566(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O14 175.2(2) . . ?
N2 Cu1 N3 80.2(3) . . ?
O14 Cu1 N3 101.5(3) . . ?
N2 Cu1 N1 80.6(3) . . ?
O14 Cu1 N1 98.1(3) . . ?
N3 Cu1 N1 160.2(3) . . ?
N2 Cu1 O15 108.0(2) . 2_666 ?
O14 Cu1 O15 76.59(19) . 2_666 ?
N3 Cu1 O15 90.5(2) . 2_666 ?
N1 Cu1 O15 90.8(3) . 2_666 ?
N5 Cu2 O13 172.8(3) . . ?
N5 Cu2 N4 81.4(3) . . ?
O13 Cu2 N4 97.3(3) . . ?
N5 Cu2 N6 79.9(3) . . ?
O13 Cu2 N6 101.7(3) . . ?
N4 Cu2 N6 161.0(3) . . ?
O5 Cr1 O10 91.5(3) . . ?
O5 Cr1 O2 94.5(3) . . ?
O10 Cr1 O2 172.2(2) . . ?
O5 Cr1 O6 82.4(2) . . ?
O10 Cr1 O6 93.2(3) . . ?
O2 Cr1 O6 92.6(3) . . ?
O5 Cr1 O1 176.1(3) . . ?
O10 Cr1 O1 91.1(2) . . ?
O2 Cr1 O1 83.2(2) . . ?
O6 Cr1 O1 94.5(3) . . ?
O5 Cr1 O9 93.8(2) . . ?
O10 Cr1 O9 83.3(2) . . ?
O2 Cr1 O9 91.2(2) . . ?
O6 Cr1 O9 174.8(2) . . ?
O1 Cr1 O9 89.4(2) . . ?
C31 O1 Cr1 112.0(4) . . ?
C32 O2 Cr1 113.8(5) . . ?
C34 O5 Cr1 114.4(5) . . ?
C33 O6 Cr1 114.4(5) . . ?
C36 O9 Cr1 112.4(4) . . ?
C35 O10 Cr1 113.8(5) . . ?
Cu2 O13 H13A 138(8) . . ?
Cu2 O13 H13B 105(7) . . ?
H13A O13 H13B 101(4) . . ?
C37 O14 Cu1 121.7(4) . . ?
C37 O15 Cu1 106.4(4) . 2_666 ?
H16A O16 H16B 101(4) . . ?
H17A O17 H17B 104(4) . . ?
H18A O18 H18B 102(4) . . ?
H19A O19 H19B 101(4) . . ?
H20A O20 H20B 113.7(10) . . ?
C1 N1 C5 118.7(8) . . ?
C1 N1 Cu1 127.1(7) . . ?
C5 N1 Cu1 113.8(6) . . ?
C10 N2 C6 120.6(7) . . ?
C10 N2 Cu1 120.3(6) . . ?
C6 N2 Cu1 118.8(5) . . ?
C11 N3 C15 119.0(7) . . ?
C11 N3 Cu1 113.6(5) . . ?
C15 N3 Cu1 127.3(6) . . ?
C16 N4 C20 119.8(7) . . ?
C16 N4 Cu2 126.6(6) . . ?
C20 N4 Cu2 113.5(6) . . ?
C25 N5 C21 123.9(7) . . ?
C25 N5 Cu2 119.4(5) . . ?
C21 N5 Cu2 116.4(6) . . ?
C30 N6 C26 119.1(8) . . ?
C30 N6 Cu2 127.6(7) . . ?
C26 N6 Cu2 113.3(5) . . ?
N1 C1 C2 121.5(10) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.4(10) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.5(10) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 113.8(7) . . ?
C4 C5 C6 124.3(8) . . ?
N2 C6 C7 119.8(8) . . ?
N2 C6 C5 112.4(7) . . ?
C7 C6 C5 127.7(8) . . ?
C8 C7 C6 118.5(9) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 122.4(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 117.0(9) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
N2 C10 C9 121.6(9) . . ?
N2 C10 C11 111.1(7) . . ?
C9 C10 C11 127.3(8) . . ?
N3 C11 C12 120.9(8) . . ?
N3 C11 C10 114.2(7) . . ?
C12 C11 C10 124.9(8) . . ?
C13 C12 C11 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.7(9) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.2(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 121.0(9) . . ?
N3 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N4 C16 C17 120.5(9) . . ?
N4 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.6(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.5(9) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.3(9) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N4 C20 C19 121.2(8) . . ?
N4 C20 C21 114.1(7) . . ?
C19 C20 C21 124.6(8) . . ?
N5 C21 C22 117.8(8) . . ?
N5 C21 C20 114.3(7) . . ?
C22 C21 C20 128.0(7) . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 122.2(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 117.4(8) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
N5 C25 C24 119.7(8) . . ?
N5 C25 C26 111.6(7) . . ?
C24 C25 C26 128.7(8) . . ?
N6 C26 C27 122.4(8) . . ?
N6 C26 C25 115.3(7) . . ?
C27 C26 C25 122.2(9) . . ?
C28 C27 C26 116.7(11) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.1(9) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
N6 C30 C29 121.4(11) . . ?
N6 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O3 C31 O1 124.3(7) . . ?
O3 C31 C32 121.3(7) . . ?
O1 C31 C32 114.4(6) . . ?
O4 C32 O2 125.2(8) . . ?
O4 C32 C31 119.3(7) . . ?
O2 C32 C31 115.4(6) . . ?
O7 C33 O6 124.6(9) . . ?
O7 C33 C34 121.2(8) . . ?
O6 C33 C34 114.1(7) . . ?
O8 C34 O5 125.5(9) . . ?
O8 C34 C33 120.2(9) . . ?
O5 C34 C33 114.3(7) . . ?
O12 C35 O10 125.7(8) . . ?
O12 C35 C36 118.4(8) . . ?
O10 C35 C36 115.9(6) . . ?
O11 C36 O9 123.8(7) . . ?
O11 C36 C35 122.4(7) . . ?
O9 C36 C35 113.7(7) . . ?
O15 C37 O14 125.8(6) . . ?
O15 C37 C37 118.2(7) . 2_666 ?
O14 C37 C37 116.1(7) . 2_666 ?

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
N3 Cu1 N2 C10 5.8(6) . . . . ?
N1 Cu1 N2 C10 -179.0(6) . . . . ?
O15 Cu1 N2 C10 93.2(6) 2_666 . . . ?
N3 Cu1 N2 C6 179.9(6) . . . . ?
N1 Cu1 N2 C6 -4.9(5) . . . . ?
O15 Cu1 N2 C6 -92.7(6) 2_666 . . . ?
C5 N1 C1 C2 -0.5(13) . . . . ?
Cu1 N1 C1 C2 172.1(7) . . . . ?
N1 C1 C2 C3 0.1(15) . . . . ?
C1 C2 C3 C4 0.7(15) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C1 N1 C5 C4 0.2(12) . . . . ?
Cu1 N1 C5 C4 -173.4(6) . . . . ?
C1 N1 C5 C6 178.0(7) . . . . ?
Cu1 N1 C5 C6 4.4(8) . . . . ?
C3 C4 C5 N1 0.6(12) . . . . ?
C3 C4 C5 C6 -177.0(7) . . . . ?
C10 N2 C6 C7 -0.6(11) . . . . ?
Cu1 N2 C6 C7 -174.7(6) . . . . ?
C10 N2 C6 C5 -177.4(6) . . . . ?
Cu1 N2 C6 C5 8.5(8) . . . . ?
N1 C5 C6 N2 -8.2(9) . . . . ?
C4 C5 C6 N2 169.6(7) . . . . ?
N1 C5 C6 C7 175.3(8) . . . . ?
C4 C5 C6 C7 -6.9(13) . . . . ?
N2 C6 C7 C8 2.4(12) . . . . ?
C5 C6 C7 C8 178.7(8) . . . . ?
C6 C7 C8 C9 -2.7(14) . . . . ?
C7 C8 C9 C10 1.1(14) . . . . ?
C6 N2 C10 C9 -1.1(11) . . . . ?
Cu1 N2 C10 C9 172.9(6) . . . . ?
C6 N2 C10 C11 177.7(6) . . . . ?
Cu1 N2 C10 C11 -8.3(8) . . . . ?
C8 C9 C10 N2 0.8(12) . . . . ?
C8 C9 C10 C11 -177.8(8) . . . . ?
C15 N3 C11 C12 -1.1(11) . . . . ?
Cu1 N3 C11 C12 175.9(6) . . . . ?
C15 N3 C11 C10 -179.1(7) . . . . ?
Cu1 N3 C11 C10 -2.1(8) . . . . ?
N2 C10 C11 N3 6.4(9) . . . . ?
C9 C10 C11 N3 -174.9(8) . . . . ?
N2 C10 C11 C12 -171.6(7) . . . . ?
C9 C10 C11 C12 7.1(12) . . . . ?
N3 C11 C12 C13 0.2(12) . . . . ?
C10 C11 C12 C13 178.0(8) . . . . ?
C11 C12 C13 C14 0.5(14) . . . . ?
C12 C13 C14 C15 -0.3(15) . . . . ?
C11 N3 C15 C14 1.4(12) . . . . ?
Cu1 N3 C15 C14 -175.2(6) . . . . ?
C13 C14 C15 N3 -0.7(14) . . . . ?
C20 N4 C16 C17 3.0(13) . . . . ?
Cu2 N4 C16 C17 -172.4(7) . . . . ?
N4 C16 C17 C18 -1.2(15) . . . . ?
C16 C17 C18 C19 -0.6(15) . . . . ?
C17 C18 C19 C20 0.6(14) . . . . ?
C16 N4 C20 C19 -3.0(11) . . . . ?
Cu2 N4 C20 C19 173.0(6) . . . . ?
C16 N4 C20 C21 -179.8(7) . . . . ?
Cu2 N4 C20 C21 -3.9(8) . . . . ?
C18 C19 C20 N4 1.2(12) . . . . ?
C18 C19 C20 C21 177.7(8) . . . . ?
C25 N5 C21 C22 -0.9(11) . . . . ?
Cu2 N5 C21 C22 173.1(5) . . . . ?
C25 N5 C21 C20 179.8(7) . . . . ?
Cu2 N5 C21 C20 -6.2(8) . . . . ?
N4 C20 C21 N5 6.5(9) . . . . ?
C19 C20 C21 N5 -170.2(7) . . . . ?
N4 C20 C21 C22 -172.6(7) . . . . ?
C19 C20 C21 C22 10.7(12) . . . . ?
N5 C21 C22 C23 -0.5(11) . . . . ?
C20 C21 C22 C23 178.6(8) . . . . ?
C21 C22 C23 C24 0.5(13) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C21 N5 C25 C24 2.3(11) . . . . ?
Cu2 N5 C25 C24 -171.5(6) . . . . ?
C21 N5 C25 C26 -177.9(6) . . . . ?
Cu2 N5 C25 C26 8.3(8) . . . . ?
C23 C24 C25 N5 -2.2(12) . . . . ?
C23 C24 C25 C26 178.1(8) . . . . ?
C30 N6 C26 C27 -0.1(11) . . . . ?
Cu2 N6 C26 C27 -177.2(6) . . . . ?
C30 N6 C26 C25 178.9(7) . . . . ?
Cu2 N6 C26 C25 1.8(8) . . . . ?
N5 C25 C26 N6 -6.3(9) . . . . ?
C24 C25 C26 N6 173.4(8) . . . . ?
N5 C25 C26 C27 172.8(7) . . . . ?
C24 C25 C26 C27 -7.5(13) . . . . ?
N6 C26 C27 C28 -0.1(12) . . . . ?
C25 C26 C27 C28 -179.1(7) . . . . ?
C26 C27 C28 C29 0.2(13) . . . . ?
C27 C28 C29 C30 -0.1(15) . . . . ?
C26 N6 C30 C29 0.2(12) . . . . ?
Cu2 N6 C30 C29 176.9(7) . . . . ?
C28 C29 C30 N6 -0.1(15) . . . . ?
Cr1 O1 C31 O3 -168.4(7) . . . . ?
Cr1 O1 C31 C32 11.4(8) . . . . ?
Cr1 O2 C32 O4 178.7(7) . . . . ?
Cr1 O2 C32 C31 -2.4(9) . . . . ?
O3 C31 C32 O4 -7.5(13) . . . . ?
O1 C31 C32 O4 172.7(8) . . . . ?
O3 C31 C32 O2 173.6(8) . . . . ?
O1 C31 C32 O2 -6.3(10) . . . . ?
Cr1 O6 C33 O7 179.7(8) . . . . ?
Cr1 O6 C33 C34 2.7(9) . . . . ?
Cr1 O5 C34 O8 -173.8(9) . . . . ?
Cr1 O5 C34 C33 6.6(9) . . . . ?
O7 C33 C34 O8 -3.0(14) . . . . ?
O6 C33 C34 O8 174.0(9) . . . . ?
O7 C33 C34 O5 176.6(9) . . . . ?
O6 C33 C34 O5 -6.3(11) . . . . ?
Cr1 O10 C35 O12 179.6(6) . . . . ?
Cr1 O10 C35 C36 -1.5(8) . . . . ?
Cr1 O9 C36 O11 -170.0(6) . . . . ?
Cr1 O9 C36 C35 9.7(7) . . . . ?
O12 C35 C36 O11 -7.1(11) . . . . ?
O10 C35 C36 O11 174.0(7) . . . . ?
O12 C35 C36 O9 173.2(7) . . . . ?
O10 C35 C36 O9 -5.7(9) . . . . ?
Cu1 O15 C37 O14 173.3(6) 2_666 . . . ?
Cu1 O15 C37 C37 -5.8(9) 2_666 . . 2_666 ?
Cu1 O14 C37 O15 171.4(6) . . . . ?
Cu1 O14 C37 C37 -9.6(10) . . . 2_666 ?



# 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
# start Validation Reply Form
_vrf_PLAT094_l-p331              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.50 Report
RESPONSE: Low diffraction intensities due to a large unit cell; high absorption 
due to the presence of Cu and Cr cations.
;
_vrf_PLAT260_l-p331              
;
PROBLEM: Large Average Ueq of Residue Including       O20      0.340 Check 
RESPONSE: O20 is an uncoordinated water molecule, therefore has higher 
ADP than atoms of the Cu complex.
;
_vrf_PLAT417_l-p331              
;
PROBLEM: Short Inter D-H..H-D       H16B     ..H17B     .       2.00 Ang.  
RESPONSE: The distance of 2.0 A is only slilghtly shorter than the sum of
van der Waals radii and is not uncommon.
;
_vrf_PLAT417_l-p331_2            
;
PROBLEM: Short Inter D-H..H-D       H17A ..H18A      .       2.00 Ang.  
RESPONSE: The distance of 2.0 A is only slilghtly shorter than the sum of
van der Waals radii and is not uncommon.
;
_vrf_PLAT420_l-p331              
;
PROBLEM: D-H Bond Without Acceptor  O18      --H18A     .     Please Check 
RESPONSE: Location of hydrogen atoms bound to water molecules from 
difference Fourier maps was unreliable due to high residual density. Some H's
could not be located so hydrogen bonding network is incomplete.
;
_vrf_PLAT420_l-p331_2            
;
PROBLEM: D-H Bond Without Acceptor  O20 --H20B      .     Please Check 
RESPONSE: Location of hydrogen atoms bound to water molecules from 
difference Fourier maps was unreliable due to high residual density. Some H's
could not be located so hydrogen bonding network is incomplete.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2174686'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2021-11-02T15:23:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C74 H72 Cr2 Cu4 N12 O42'
_chemical_formula_moiety         'C37 H24 Cr Cu2 N6 O15, 6(H2 O)'
_chemical_formula_weight         2159.64

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

# 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                   12.4229(3)
_cell_length_b                   12.8035(3)
_cell_length_c                   15.6110(4)
_cell_angle_alpha                99.777(2)
_cell_angle_beta                 110.631(2)
_cell_angle_gamma                108.437(2)
_cell_volume                     2090.98(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17195
_cell_measurement_theta_min      3.994
_cell_measurement_theta_max      75.733
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.5294
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_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            20951
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_theta_min         3.997
_diffrn_reflns_theta_max         75.892
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             8594
_reflns_number_gt                8446
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0878
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         8594
_refine_ls_number_parameters     593
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+0.9404P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.069
_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'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

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

# 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 0.12135(2) 0.37733(2) 0.60180(2) 0.01456(7) Uani d 1 . . Cu
Cu2 0.21166(2) 0.56959(2) 0.36960(2) 0.01548(7) Uani d 1 . . Cu
Cr3 0.54077(2) 0.29636(2) 0.76577(2) 0.01337(7) Uani d 1 . . Cr
O1 0.13188(11) 0.46737(11) 0.51524(9) 0.0177(2) Uani d 1 . . O
O2 0.04516(11) 0.55422(10) 0.41662(9) 0.0175(2) Uani d 1 . . O
O3 0.23857(13) 0.42835(11) 0.36989(10) 0.0218(3) Uani d 1 . . O
H3A 0.183679 0.382407 0.382058 0.033 Uiso d 1 . . H
H3B 0.248437 0.402833 0.312789 0.049 Uiso d 1 . . H
O4 0.26108(12) 0.31888(12) 0.55865(9) 0.0225(3) Uani d 1 . . O
O5 0.35675(12) 0.18017(11) 0.48122(9) 0.0200(2) Uani d 1 . . O
O6 0.48067(11) 0.19700(10) 0.63201(8) 0.0168(2) Uani d 1 . . O
O7 0.39552(11) 0.33418(11) 0.70474(9) 0.0176(2) Uani d 1 . . O
O8 0.44637(11) 0.17198(11) 0.80426(9) 0.0190(2) Uani d 1 . . O
O9 0.67703(11) 0.24840(11) 0.82480(9) 0.0186(2) Uani d 1 . . O
O10 0.71436(14) 0.11408(13) 0.89097(11) 0.0310(3) Uani d 1 . . O
O11 0.47133(14) 0.03896(13) 0.87650(11) 0.0305(3) Uani d 1 . . O
O12 0.59084(11) 0.41940(10) 0.88448(8) 0.0179(2) Uani d 1 . . O
O13 0.64642(11) 0.42683(10) 0.73853(9) 0.0169(2) Uani d 1 . . O
O14 0.71696(13) 0.62033(11) 0.78217(10) 0.0237(3) Uani d 1 . . O
O15 0.65235(13) 0.61159(11) 0.93440(9) 0.0239(3) Uani d 1 . . O
N1 0.24160(13) 0.50224(13) 0.73093(10) 0.0171(3) Uani d 1 . . N
N2 0.12038(13) 0.28287(12) 0.68567(10) 0.0158(3) Uani d 1 . . N
N3 -0.01745(13) 0.22262(13) 0.50402(11) 0.0180(3) Uani d 1 . . N
N4 0.35314(13) 0.67321(13) 0.50184(11) 0.0179(3) Uani d 1 . . N
N5 0.22031(13) 0.71928(12) 0.35872(10) 0.0145(3) Uani d 1 . . N
N6 0.07829(13) 0.51911(12) 0.23206(11) 0.0171(3) Uani d 1 . . N
C1 0.29259(17) 0.61690(16) 0.74873(14) 0.0224(3) Uani d 1 . . C
H1 0.271479 0.646419 0.697659 0.027 Uiso calc 1 . . H
C2 0.37613(19) 0.69385(17) 0.84085(15) 0.0270(4) Uani d 1 . . C
H2 0.409573 0.773438 0.85144 0.032 Uiso calc 1 . . H
C3 0.40830(18) 0.64939(18) 0.91623(14) 0.0266(4) Uani d 1 . . C
H3 0.464789 0.698848 0.978366 0.032 Uiso calc 1 . . H
C4 0.35553(17) 0.53007(17) 0.89847(13) 0.0223(3) Uani d 1 . . C
H4 0.376314 0.498679 0.94836 0.027 Uiso calc 1 . . H
C5 0.27159(15) 0.45894(15) 0.80528(12) 0.0172(3) Uani d 1 . . C
C6 0.20368(15) 0.33150(15) 0.77840(12) 0.0169(3) Uani d 1 . . C
C7 0.21833(18) 0.26367(17) 0.83878(13) 0.0225(3) Uani d 1 . . C
H7 0.276374 0.296484 0.903354 0.027 Uiso calc 1 . . H
C8 0.14342(19) 0.14526(17) 0.79951(14) 0.0241(4) Uani d 1 . . C
H8 0.151777 0.098052 0.838419 0.029 Uiso calc 1 . . H
C9 0.05635(17) 0.09613(16) 0.70328(14) 0.0218(3) Uani d 1 . . C
H9 0.005631 0.016981 0.677351 0.026 Uiso calc 1 . . H
C10 0.04730(16) 0.16909(15) 0.64671(13) 0.0175(3) Uani d 1 . . C
C11 -0.03704(15) 0.13543(15) 0.54291(13) 0.0181(3) Uani d 1 . . C
C12 -0.12985(17) 0.02478(16) 0.48823(14) 0.0228(3) Uani d 1 . . C
H12 -0.141436 -0.03461 0.515542 0.027 Uiso calc 1 . . H
C13 -0.20502(17) 0.00474(17) 0.39184(14) 0.0262(4) Uani d 1 . . C
H13 -0.268454 -0.068438 0.353982 0.031 Uiso calc 1 . . H
C14 -0.18533(17) 0.09377(17) 0.35234(14) 0.0255(4) Uani d 1 . . C
H14 -0.235275 0.081801 0.288036 0.031 Uiso calc 1 . . H
C15 -0.08904(17) 0.20167(16) 0.41105(13) 0.0223(3) Uani d 1 . . C
H15 -0.07401 0.261469 0.384488 0.027 Uiso calc 1 . . H
C16 0.41824(17) 0.63988(16) 0.57214(13) 0.0221(3) Uani d 1 . . C
H16 0.405077 0.562112 0.559807 0.027 Uiso calc 1 . . H
C17 0.50485(18) 0.71792(18) 0.66297(14) 0.0258(4) Uani d 1 . . C
H17 0.550803 0.693122 0.710033 0.031 Uiso calc 1 . . H
C18 0.52190(17) 0.83326(17) 0.68253(13) 0.0246(4) Uani d 1 . . C
H18 0.577171 0.886288 0.743579 0.03 Uiso calc 1 . . H
C19 0.45509(16) 0.86856(16) 0.60950(13) 0.0207(3) Uani d 1 . . C
H19 0.464767 0.945406 0.620896 0.025 Uiso calc 1 . . H
C20 0.37382(15) 0.78681(15) 0.51940(12) 0.0171(3) Uani d 1 . . C
C21 0.30332(15) 0.81407(14) 0.43395(12) 0.0156(3) Uani d 1 . . C
C22 0.31873(15) 0.92354(14) 0.42602(13) 0.0178(3) Uani d 1 . . C
H22 0.375621 0.99001 0.478142 0.021 Uiso calc 1 . . H
C23 0.24639(16) 0.93119(15) 0.33755(13) 0.0186(3) Uani d 1 . . C
H23 0.255377 1.003729 0.330499 0.022 Uiso calc 1 . . H
C24 0.16104(16) 0.83151(15) 0.25985(13) 0.0184(3) Uani d 1 . . C
H24 0.113208 0.836168 0.200654 0.022 Uiso calc 1 . . H
C25 0.14958(15) 0.72479(14) 0.27355(12) 0.0157(3) Uani d 1 . . C
C26 0.06473(15) 0.60920(14) 0.20128(12) 0.0165(3) Uani d 1 . . C
C27 -0.02382(17) 0.59186(16) 0.10959(13) 0.0218(3) Uani d 1 . . C
H27 -0.031813 0.654424 0.089403 0.026 Uiso calc 1 . . H
C28 -0.10022(17) 0.47812(18) 0.04883(14) 0.0258(4) Uani d 1 . . C
H28 -0.16051 0.463904 -0.012734 0.031 Uiso calc 1 . . H
C29 -0.08624(17) 0.38662(16) 0.08020(14) 0.0256(4) Uani d 1 . . C
H29 -0.136588 0.310411 0.040211 0.031 Uiso calc 1 . . H
C30 0.00460(17) 0.41053(15) 0.17278(13) 0.0211(3) Uani d 1 . . C
H30 0.014329 0.349077 0.19407 0.025 Uiso calc 1 . . H
C31 0.05053(14) 0.50653(13) 0.48006(11) 0.0136(3) Uani d 1 . . C
C32 0.39821(15) 0.21870(13) 0.56874(12) 0.0147(3) Uani d 1 . . C
C33 0.34560(15) 0.29836(14) 0.61247(12) 0.0153(3) Uani d 1 . . C
C34 0.50959(16) 0.11804(15) 0.84533(12) 0.0191(3) Uani d 1 . . C
C35 0.64719(16) 0.16174(15) 0.85561(12) 0.0190(3) Uani d 1 . . C
C36 0.63497(15) 0.52147(15) 0.87886(12) 0.0172(3) Uani d 1 . . C
C37 0.66987(15) 0.52629(15) 0.79270(12) 0.0169(3) Uani d 1 . . C
O19 0.87640(6) 0.92546(6) 0.81942(5) 0.0297(3) Uani d 1 . . O
H19A 0.826614 0.886609 0.839473 0.045 Uiso d 1 . . H
H19B 0.907925 0.997009 0.851506 0.045 Uiso d 1 . . H
O20 1.00390(7) 1.14970(6) 0.94996(6) 0.0298(3) Uani d 1 . . O
H20A 1.076254 1.154464 0.985596 0.045 Uiso d 1 . . H
H20B 0.963908 1.155087 0.983684 0.045 Uiso d 1 . . H
O21 0.92149(7) 1.14347(6) 1.09980(5) 0.0334(3) Uani d 1 . . O
H21A 0.973582 1.116418 1.127661 0.05 Uiso d 1 . . H
H21B 0.849585 1.089053 1.081219 0.075 Uiso d 1 . . H
O18 0.66652(7) 0.97438(7) 1.01347(6) 0.0281(3) Uani d 1 . . O
H18A 0.638219 1.002055 0.976467 0.042 Uiso d 1 . . H
H18B 0.626667 0.968149 1.042778 0.042 Uiso d 1 . . H
O16 0.13102(10) 0.19653(8) 0.35357(7) 0.0260(3) Uani d 1 . . O
H16A 0.195453 0.203177 0.40159 0.039 Uiso d 1 . . H
H16B 0.130025 0.161522 0.301708 0.058 Uiso d 1 . . H
O17 0.75590(6) 0.83516(5) 0.92750(4) 0.0290(3) Uani d 1 . . O
H17A 0.7132 0.762816 0.912616 0.044 Uiso d 1 . . H
H17B 0.716174 0.867227 0.948976 0.044 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
Cu1 N2 . 1.9280(14) ?
Cu1 O1 . 1.9313(12) ?
Cu1 N1 . 2.0310(15) ?
Cu1 N3 . 2.0457(15) ?
Cu1 O4 . 2.3455(12) ?
Cu1 O2 2_566 2.4377(12) ?
Cu2 N5 . 1.9252(14) ?
Cu2 O3 . 1.9406(12) ?
Cu2 N6 . 2.0291(15) ?
Cu2 N4 . 2.0369(15) ?
Cu2 O2 . 2.3912(12) ?
Cr3 O9 . 1.9602(12) ?
Cr3 O12 . 1.9696(12) ?
Cr3 O7 . 1.9739(12) ?
Cr3 O8 . 1.9779(13) ?
Cr3 O6 . 1.9836(12) ?
Cr3 O13 . 1.9855(12) ?
O1 C31 . 1.264(2) ?
O2 C31 . 1.242(2) ?
O3 H3A . 0.8501 ?
O3 H3B . 0.8502 ?
O4 C33 . 1.227(2) ?
O5 C32 . 1.221(2) ?
O6 C32 . 1.289(2) ?
O7 C33 . 1.279(2) ?
O8 C34 . 1.282(2) ?
O9 C35 . 1.283(2) ?
O10 C35 . 1.219(2) ?
O11 C34 . 1.230(2) ?
O12 C36 . 1.279(2) ?
O13 C37 . 1.284(2) ?
O14 C37 . 1.228(2) ?
O15 C36 . 1.225(2) ?
N1 C1 . 1.335(2) ?
N1 C5 . 1.356(2) ?
N2 C6 . 1.336(2) ?
N2 C10 . 1.338(2) ?
N3 C15 . 1.333(2) ?
N3 C11 . 1.355(2) ?
N4 C16 . 1.339(2) ?
N4 C20 . 1.355(2) ?
N5 C21 . 1.337(2) ?
N5 C25 . 1.339(2) ?
N6 C30 . 1.337(2) ?
N6 C26 . 1.358(2) ?
C1 C2 . 1.392(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.383(2) ?
C4 H4 . 0.93 ?
C5 C6 . 1.482(2) ?
C6 C7 . 1.390(2) ?
C7 C8 . 1.389(3) ?
C7 H7 . 0.93 ?
C8 C9 . 1.388(3) ?
C8 H8 . 0.93 ?
C9 C10 . 1.393(2) ?
C9 H9 . 0.93 ?
C10 C11 . 1.480(2) ?
C11 C12 . 1.388(2) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.93 ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.390(3) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 . 1.389(3) ?
C16 H16 . 0.93 ?
C17 C18 . 1.386(3) ?
C17 H17 . 0.93 ?
C18 C19 . 1.392(3) ?
C18 H18 . 0.93 ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.93 ?
C20 C21 . 1.482(2) ?
C21 C22 . 1.386(2) ?
C22 C23 . 1.397(2) ?
C22 H22 . 0.93 ?
C23 C24 . 1.391(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.389(2) ?
C24 H24 . 0.93 ?
C25 C26 . 1.477(2) ?
C26 C27 . 1.391(2) ?
C27 C28 . 1.394(3) ?
C27 H27 . 0.93 ?
C28 C29 . 1.381(3) ?
C28 H28 . 0.93 ?
C29 C30 . 1.392(3) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C31 2_566 1.564(3) ?
C32 C33 . 1.560(2) ?
C34 C35 . 1.560(2) ?
C36 C37 . 1.557(2) ?
O19 H19A . 0.8502 ?
O19 H19B . 0.8499 ?
O20 H20A . 0.85 ?
O20 H20B . 0.8499 ?
O21 H21A . 0.8499 ?
O21 H21B . 0.8501 ?
O18 H18A . 0.7668 ?
O18 H18B . 0.7796 ?
O16 H16A . 0.8499 ?
O16 H16B . 0.8501 ?
O17 H17A . 0.85 ?
O17 H17B . 0.8501 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 175.21(5) . . ?
N2 Cu1 N1 80.55(6) . . ?
O1 Cu1 N1 100.36(6) . . ?
N2 Cu1 N3 80.26(6) . . ?
O1 Cu1 N3 99.36(6) . . ?
N1 Cu1 N3 159.51(6) . . ?
N2 Cu1 O4 91.42(5) . . ?
O1 Cu1 O4 83.79(5) . . ?
N1 Cu1 O4 101.20(5) . . ?
N3 Cu1 O4 86.41(5) . . ?
N2 Cu1 O2 108.61(5) . 2_566 ?
O1 Cu1 O2 76.09(4) . 2_566 ?
N1 Cu1 O2 92.75(5) . 2_566 ?
N3 Cu1 O2 86.61(5) . 2_566 ?
O4 Cu1 O2 157.30(4) . 2_566 ?
N5 Cu2 O3 164.81(6) . . ?
N5 Cu2 N6 80.63(6) . . ?
O3 Cu2 N6 99.90(6) . . ?
N5 Cu2 N4 80.25(6) . . ?
O3 Cu2 N4 98.00(6) . . ?
N6 Cu2 N4 160.77(6) . . ?
N5 Cu2 O2 88.25(5) . . ?
O3 Cu2 O2 106.94(5) . . ?
N6 Cu2 O2 86.16(5) . . ?
N4 Cu2 O2 95.30(5) . . ?
O9 Cr3 O12 94.31(5) . . ?
O9 Cr3 O7 176.20(5) . . ?
O12 Cr3 O7 87.52(5) . . ?
O9 Cr3 O8 82.51(5) . . ?
O12 Cr3 O8 93.72(5) . . ?
O7 Cr3 O8 94.05(5) . . ?
O9 Cr3 O6 95.92(5) . . ?
O12 Cr3 O6 167.34(5) . . ?
O7 Cr3 O6 82.71(5) . . ?
O8 Cr3 O6 94.98(5) . . ?
O9 Cr3 O13 94.62(5) . . ?
O12 Cr3 O13 82.63(5) . . ?
O7 Cr3 O13 88.92(5) . . ?
O8 Cr3 O13 175.20(5) . . ?
O6 Cr3 O13 89.13(5) . . ?
C31 O1 Cu1 122.25(10) . . ?
C31 O2 Cu2 112.31(10) . . ?
C31 O2 Cu1 105.80(10) . 2_566 ?
Cu2 O2 Cu1 141.25(5) . 2_566 ?
Cu2 O3 H3A 109.3 . . ?
Cu2 O3 H3B 109.4 . . ?
H3A O3 H3B 104.5 . . ?
C33 O4 Cu1 125.18(11) . . ?
C32 O6 Cr3 112.99(10) . . ?
C33 O7 Cr3 113.90(10) . . ?
C34 O8 Cr3 114.36(11) . . ?
C35 O9 Cr3 115.33(11) . . ?
C36 O12 Cr3 112.91(10) . . ?
C37 O13 Cr3 112.42(10) . . ?
C1 N1 C5 118.95(15) . . ?
C1 N1 Cu1 127.90(13) . . ?
C5 N1 Cu1 113.15(12) . . ?
C6 N2 C10 122.65(15) . . ?
C6 N2 Cu1 118.16(12) . . ?
C10 N2 Cu1 118.71(12) . . ?
C15 N3 C11 119.21(15) . . ?
C15 N3 Cu1 127.47(13) . . ?
C11 N3 Cu1 113.29(11) . . ?
C16 N4 C20 118.96(16) . . ?
C16 N4 Cu2 127.32(13) . . ?
C20 N4 Cu2 113.55(11) . . ?
C21 N5 C25 122.48(14) . . ?
C21 N5 Cu2 118.84(11) . . ?
C25 N5 Cu2 118.48(11) . . ?
C30 N6 C26 119.24(15) . . ?
C30 N6 Cu2 127.33(13) . . ?
C26 N6 Cu2 113.42(11) . . ?
N1 C1 C2 122.43(18) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.52(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.48(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.81(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.79(17) . . ?
N1 C5 C6 114.39(15) . . ?
C4 C5 C6 123.79(16) . . ?
N2 C6 C7 120.32(16) . . ?
N2 C6 C5 112.80(15) . . ?
C7 C6 C5 126.87(16) . . ?
C8 C7 C6 117.83(17) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C9 C8 C7 121.20(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 117.93(17) . . ?
C8 C9 H9 121 . . ?
C10 C9 H9 121 . . ?
N2 C10 C9 120.06(16) . . ?
N2 C10 C11 112.89(15) . . ?
C9 C10 C11 127.05(16) . . ?
N3 C11 C12 121.59(17) . . ?
N3 C11 C10 114.39(15) . . ?
C12 C11 C10 124.02(17) . . ?
C11 C12 C13 118.54(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.84(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.38(18) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.43(18) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 122.01(17) . . ?
N4 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
C18 C17 C16 119.15(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.06(17) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.67(17) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 122.03(16) . . ?
N4 C20 C21 113.80(15) . . ?
C19 C20 C21 124.17(16) . . ?
N5 C21 C22 120.28(15) . . ?
N5 C21 C20 112.92(14) . . ?
C22 C21 C20 126.78(15) . . ?
C21 C22 C23 118.13(15) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 120.75(16) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 117.87(16) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N5 C25 C24 120.48(15) . . ?
N5 C25 C26 112.92(14) . . ?
C24 C25 C26 126.60(16) . . ?
N6 C26 C27 121.86(16) . . ?
N6 C26 C25 114.35(15) . . ?
C27 C26 C25 123.78(16) . . ?
C26 C27 C28 118.17(17) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 119.90(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.78(17) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 122.05(17) . . ?
N6 C30 H30 119 . . ?
C29 C30 H30 119 . . ?
O2 C31 O1 124.94(14) . . ?
O2 C31 C31 118.01(17) . 2_566 ?
O1 C31 C31 117.05(17) . 2_566 ?
O5 C32 O6 126.44(15) . . ?
O5 C32 C33 119.31(15) . . ?
O6 C32 C33 114.20(14) . . ?
O4 C33 O7 126.00(15) . . ?
O4 C33 C32 119.69(15) . . ?
O7 C33 C32 114.28(14) . . ?
O11 C34 O8 125.94(17) . . ?
O11 C34 C35 119.82(16) . . ?
O8 C34 C35 114.23(15) . . ?
O10 C35 O9 126.90(17) . . ?
O10 C35 C34 119.65(16) . . ?
O9 C35 C34 113.45(15) . . ?
O15 C36 O12 126.18(16) . . ?
O15 C36 C37 119.52(16) . . ?
O12 C36 C37 114.29(14) . . ?
O14 C37 O13 125.84(16) . . ?
O14 C37 C36 119.86(15) . . ?
O13 C37 C36 114.30(14) . . ?
H19A O19 H19B 109.5 . . ?
H20A O20 H20B 109.5 . . ?
H21A O21 H21B 104.5 . . ?
H18A O18 H18B 104.7 . . ?
H16A O16 H16B 109.5 . . ?
H17A O17 H17B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O1 0.85 2.56 3.0509(17) 118.1 . yes
O3 H3A O16 0.85 2.18 2.7667(16) 126.3 . yes
C4 H4 O12 0.93 2.48 3.120(2) 126.6 2_667 yes
C4 H4 O15 0.93 2.55 3.432(2) 159.1 2_667 yes
C7 H7 O15 0.93 2.31 3.181(2) 155.9 2_667 yes
C9 H9 O16 0.93 2.57 3.485(2) 166.3 2_556 yes
C17 H17 O14 0.93 2.52 3.374(2) 153.4 . yes
C22 H22 O5 0.93 2.51 3.087(2) 120.2 1_565 yes
C24 H24 O20 0.93 2.36 3.2916(18) 178.7 2_676 yes
C27 H27 O20 0.93 2.63 3.545(2) 168.3 2_676 yes
C30 H30 O21 0.93 2.45 3.110(2) 128.1 1_444 yes



# 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_p506f
_database_code_depnum_ccdc_archive 'CCDC 2174690'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06T16:08:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_sum            'C115.43 H90.72 Cr4 Cu6 N18 O61.36'
_chemical_formula_moiety         
'C72 H52 Cr2 Cu4 N12 O28, C42 H22 Cr2 Cu2 N6 O24, 7.36(H2 O), 2'
_chemical_formula_weight         3301.05

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

# 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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8968(3)
_cell_length_b                   14.6704(2)
_cell_length_c                   17.5201(3)
_cell_angle_alpha                102.093(2)
_cell_angle_beta                 102.941(2)
_cell_angle_gamma                107.378(2)
_cell_volume                     3172.17(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    20990
_cell_measurement_theta_min      3.698
_cell_measurement_theta_max      76.187
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       rod-like
_exptl_crystal_colour            black
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.74379
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_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            34050
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_theta_min         3.599
_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             13123
_reflns_number_gt                12294
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1243
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         13123
_refine_ls_number_parameters     934
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+1.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.068
_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'
Cu Cu -1.9646 0.5888 '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'

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

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

# 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 -0.15679(3) 0.07308(2) 0.61850(2) 0.03828(9) Uani d 1 . . Cu
Cu2 1.06654(3) 1.05047(3) 0.92634(2) 0.04643(10) Uani d 1 . . Cu
Cu3 0.67131(3) 0.41473(2) 0.37666(2) 0.03852(9) Uani d 1 . . Cu
Cr1 0.24068(3) 0.09840(3) 0.71613(2) 0.03594(9) Uani d 1 . . Cr
Cr2 0.84685(3) 0.66605(3) 0.76051(2) 0.03695(9) Uani d 1 . . Cr
O1 -0.06719(13) -0.00622(12) 0.60414(10) 0.0410(3) Uani d 1 . . O
O2 -0.01192(14) 0.15457(13) 0.74014(10) 0.0424(3) Uani d 1 . . O
O3 0.09904(13) 0.00054(12) 0.64206(10) 0.0388(3) Uani d 1 . . O
O4 0.15182(13) 0.15059(12) 0.77420(10) 0.0393(3) Uani d 1 . . O
O5 0.23325(16) 0.18815(13) 0.64857(12) 0.0474(4) Uani d 1 . . O
O6 0.2621(2) 0.21144(19) 0.53229(16) 0.0682(6) Uani d 1 . . O
O7 0.30707(14) 0.04474(12) 0.63821(11) 0.0422(3) Uani d 1 . . O
O8 0.30194(16) 0.03104(15) 0.50843(12) 0.0508(4) Uani d 1 . . O
O9 0.26702(14) 0.00856(14) 0.78123(11) 0.0462(4) Uani d 1 . . O
O10 0.38038(15) 0.18873(14) 0.79330(13) 0.0528(4) Uani d 1 . . O
O11 0.4065(2) -0.0230(2) 0.84323(17) 0.0746(7) Uani d 1 . . O
O12 0.5269(2) 0.1766(2) 0.8672(2) 0.0891(9) Uani d 1 . . O
O13 0.6276(2) 0.5898(3) 0.54918(16) 0.0970(11) Uani d 1 . . O
O14 0.78591(15) 0.51261(14) 0.53046(11) 0.0498(4) Uani d 1 . . O
O15 0.71923(14) 0.65814(14) 0.68086(11) 0.0461(4) Uani d 1 . . O
O16 0.85697(13) 0.57483(12) 0.66616(11) 0.0424(3) Uani d 1 . . O
O17 0.76654(16) 0.55770(14) 0.79608(13) 0.0533(4) Uani d 1 . . O
O18 0.7906(3) 0.4648(2) 0.87903(19) 0.0886(9) Uani d 1 . . O
O19 0.96893(15) 0.65343(15) 0.83415(12) 0.0505(4) Uani d 1 . . O
O20 1.0081(3) 0.5496(2) 0.90119(16) 0.0820(8) Uani d 1 . . O
O21 0.93367(14) 0.78500(12) 0.73669(10) 0.0418(3) Uani d 1 . . O
O22 0.84447(14) 0.77230(12) 0.85373(11) 0.0429(4) Uani d 1 . . O
O23 1.01208(15) 0.95092(12) 0.79332(10) 0.0444(4) Uani d 1 . . O
O24 0.93926(14) 0.93333(12) 0.92201(10) 0.0414(3) Uani d 1 . . O
O25 0.53525(19) 0.32574(17) 0.25156(14) 0.0642(5) Uani d 1 . . O
H25A 0.506342 0.365852 0.23192 0.096 Uiso d 1 . . H
H25B 0.558667 0.289194 0.211098 0.096 Uiso d 1 . . H
O26 0.59461(17) 0.50208(16) 0.39709(12) 0.0554(5) Uani d 1 . . O
H26A 0.558457 0.493779 0.36001 0.083 Uiso d 1 . . H
H26B 0.61158 0.529983 0.448866 0.083 Uiso d 1 . . H
O27 0.6139(2) 0.2206(2) 0.14869(15) 0.0926(9) Uani d 1 . . O
H27A 0.644278 0.179696 0.157611 0.139 Uiso d 1 . . H
H27B 0.645922 0.25091 0.120098 0.139 Uiso d 1 . . H
O28 0.4580(2) 0.4883(2) 0.25335(16) 0.1045(11) Uani d 1 . . O
H28A 0.466803 0.539865 0.291083 0.157 Uiso d 1 . . H
H28B 0.394513 0.46492 0.221783 0.157 Uiso d 1 . . H
O29 0.4666(4) 0.4013(2) 0.84214(16) 0.207(3) Uani d 1 . . O
H29A 0.515437 0.387072 0.870036 0.31 Uiso d 1 . . H
H29B 0.451469 0.364703 0.793404 0.31 Uiso d 1 . . H
O30 0.6300(4) 0.3779(3) 0.93255(15) 0.184(3) Uani d 1 . . O
H30A 0.632553 0.319704 0.919345 0.275 Uiso d 1 . . H
H30B 0.609488 0.381077 0.97495 0.275 Uiso d 1 . . H
O31A 1.2017(8) 0.5861(10) 0.9621(8) 0.276(13) Uani d 0.478(8) . . O
H31A 1.137076 0.562523 0.94185 0.414 Uiso calc 0.478(8) . . H
O31B 1.3679(9) 0.6903(11) 0.9619(8) 0.095(5) Uani d 0.242(8) . . O
H31B 1.399061 0.684203 0.927705 0.143 Uiso calc 0.242(8) . . H
N1 -0.25624(16) -0.00360(14) 0.67166(12) 0.0385(4) Uani d 1 . . N
N2 -0.22969(16) 0.16423(14) 0.64206(12) 0.0388(4) Uani d 1 . . N
N3 -0.08759(17) 0.18041(16) 0.56832(13) 0.0423(4) Uani d 1 . . N
N4 0.60824(16) 0.30659(15) 0.42622(13) 0.0393(4) Uani d 1 . . N
N5 0.75370(15) 0.33254(13) 0.35763(12) 0.0358(4) Uani d 1 . . N
N6 0.76872(17) 0.49700(15) 0.32494(14) 0.0422(4) Uani d 1 . . N
N7 0.9953(2) 1.14982(16) 0.91389(13) 0.0506(5) Uani d 1 . . N
N8 1.1904(2) 1.17218(18) 0.96567(13) 0.0543(6) Uani d 1 . . N
N9 1.18275(19) 0.9936(2) 0.95552(14) 0.0548(5) Uani d 1 . . N
C1 -0.2661(2) -0.09331(18) 0.68200(16) 0.0452(5) Uani d 1 . . C
H1 -0.224405 -0.126384 0.663237 0.054 Uiso calc 1 . . H
C2 -0.3361(2) -0.1384(2) 0.71966(18) 0.0521(6) Uani d 1 . . C
H2 -0.341554 -0.200905 0.726117 0.062 Uiso calc 1 . . H
C3 -0.3981(2) -0.0894(2) 0.7476(2) 0.0551(6) Uani d 1 . . C
H3 -0.445356 -0.118313 0.773553 0.066 Uiso calc 1 . . H
C4 -0.3892(2) 0.0034(2) 0.73668(18) 0.0508(6) Uani d 1 . . C
H4 -0.430171 0.037625 0.755105 0.061 Uiso calc 1 . . H
C5 -0.31793(19) 0.04409(18) 0.69760(15) 0.0409(5) Uani d 1 . . C
C6 -0.30120(19) 0.14207(18) 0.68119(15) 0.0408(5) Uani d 1 . . C
C7 -0.3499(3) 0.2088(2) 0.70402(19) 0.0543(6) Uani d 1 . . C
H7 -0.401197 0.193339 0.730277 0.065 Uiso calc 1 . . H
C8 -0.3196(3) 0.2994(2) 0.6864(2) 0.0607(7) Uani d 1 . . C
H8 -0.350722 0.345513 0.701411 0.073 Uiso calc 1 . . H
C9 -0.2438(3) 0.3217(2) 0.6468(2) 0.0551(6) Uani d 1 . . C
H9 -0.22299 0.382543 0.635599 0.066 Uiso calc 1 . . H
C10 -0.19949(19) 0.25091(18) 0.62418(15) 0.0421(5) Uani d 1 . . C
C11 -0.11803(19) 0.26019(18) 0.58156(15) 0.0428(5) Uani d 1 . . C
C12 -0.0746(2) 0.3431(2) 0.55741(18) 0.0517(6) Uani d 1 . . C
H12 -0.097984 0.396477 0.565585 0.062 Uiso calc 1 . . H
C13 0.0046(2) 0.3452(2) 0.5207(2) 0.0588(7) Uani d 1 . . C
H13 0.036193 0.400801 0.505191 0.071 Uiso calc 1 . . H
C14 0.0359(2) 0.2636(3) 0.5076(2) 0.0588(7) Uani d 1 . . C
H14 0.088566 0.263437 0.482851 0.071 Uiso calc 1 . . H
C15 -0.0124(2) 0.1822(2) 0.53187(17) 0.0494(6) Uani d 1 . . C
H15 0.008041 0.127106 0.522535 0.059 Uiso calc 1 . . H
C16 0.05559(18) 0.11965(16) 0.72914(13) 0.0348(4) Uani d 1 . . C
C17 0.02520(18) 0.02996(15) 0.65230(13) 0.0344(4) Uani d 1 . . C
C18 0.3651(2) 0.0314(2) 0.81766(17) 0.0507(6) Uani d 1 . . C
C19 0.4330(2) 0.1419(2) 0.82899(19) 0.0566(6) Uani d 1 . . C
C20 0.29204(18) 0.07287(17) 0.57305(15) 0.0390(4) Uani d 1 . . C
C21 0.2597(2) 0.16613(19) 0.58254(17) 0.0443(5) Uani d 1 . . C
C22 1.1722(3) 0.8995(3) 0.9481(2) 0.0654(8) Uani d 1 . . C
H22 1.105409 0.85004 0.922003 0.078 Uiso calc 1 . . H
C23 1.2569(3) 0.8714(4) 0.9777(3) 0.0816(11) Uani d 1 . . C
H23 1.24699 0.804303 0.97116 0.098 Uiso calc 1 . . H
C24 1.3560(4) 0.9446(5) 1.0170(3) 0.0952(16) Uani d 1 . . C
H24 1.413473 0.927779 1.03876 0.114 Uiso calc 1 . . H
C25 1.3683(3) 1.0425(4) 1.0234(2) 0.0858(13) Uani d 1 . . C
H25 1.434496 1.092953 1.048927 0.103 Uiso calc 1 . . H
C26 1.2809(2) 1.0652(3) 0.99127(18) 0.0628(8) Uani d 1 . . C
C27 1.2853(3) 1.1670(3) 0.99356(19) 0.0664(8) Uani d 1 . . C
C28 1.3757(4) 1.2534(4) 1.0200(3) 0.0975(15) Uani d 1 . . C
H28 1.442653 1.250739 1.038486 0.117 Uiso calc 1 . . H
C29 1.3641(5) 1.3412(4) 1.0183(4) 0.119(2) Uani d 1 . . C
H29 1.423762 1.39958 1.036499 0.142 Uiso calc 1 . . H
C30 1.2650(5) 1.3457(3) 0.9898(3) 0.0971(15) Uani d 1 . . C
H30 1.257601 1.406252 0.988032 0.117 Uiso calc 1 . . H
C31 1.1758(3) 1.2574(2) 0.96381(19) 0.0642(8) Uani d 1 . . C
C32 1.0644(3) 1.2455(2) 0.93505(17) 0.0594(8) Uani d 1 . . C
C33 1.0282(4) 1.3229(3) 0.9303(2) 0.0777(11) Uani d 1 . . C
H33 1.075933 1.388123 0.944306 0.093 Uiso calc 1 . . H
C34 0.9212(5) 1.3026(3) 0.9047(2) 0.0862(14) Uani d 1 . . C
H34 0.895829 1.354181 0.90235 0.103 Uiso calc 1 . . H
C35 0.8524(4) 1.2068(3) 0.8829(2) 0.0758(10) Uani d 1 . . C
H35 0.779728 1.192025 0.864944 0.091 Uiso calc 1 . . H
C36 0.8920(3) 1.1313(2) 0.88780(18) 0.0604(7) Uani d 1 . . C
H36 0.844868 1.065649 0.872327 0.073 Uiso calc 1 . . H
C37 0.90918(17) 0.85723(16) 0.86186(13) 0.0351(4) Uani d 1 . . C
C38 0.95694(17) 0.86729(16) 0.79100(13) 0.0353(4) Uani d 1 . . C
C39 0.9447(3) 0.5796(2) 0.86409(16) 0.0548(6) Uani d 1 . . C
C40 0.8241(3) 0.5279(2) 0.84656(19) 0.0582(7) Uani d 1 . . C
C41 0.78838(18) 0.55993(16) 0.59732(15) 0.0377(4) Uani d 1 . . C
C42 0.7031(2) 0.6062(2) 0.60699(16) 0.0476(5) Uani d 1 . . C
C43 0.7695(2) 0.58293(19) 0.3100(2) 0.0531(6) Uani d 1 . . C
H43 0.725508 0.613362 0.328146 0.064 Uiso calc 1 . . H
C44 0.8340(3) 0.6277(2) 0.2683(2) 0.0608(7) Uani d 1 . . C
H44 0.831059 0.685905 0.256456 0.073 Uiso calc 1 . . H
C45 0.9018(3) 0.5855(2) 0.2447(2) 0.0615(7) Uani d 1 . . C
H45 0.946931 0.615646 0.217769 0.074 Uiso calc 1 . . H
C46 0.9032(2) 0.4972(2) 0.26122(19) 0.0537(6) Uani d 1 . . C
H46 0.949349 0.467711 0.245962 0.064 Uiso calc 1 . . H
C47 0.83482(19) 0.45430(17) 0.30056(15) 0.0403(5) Uani d 1 . . C
C48 0.82553(18) 0.35853(16) 0.31901(14) 0.0376(4) Uani d 1 . . C
C49 0.8807(2) 0.29729(19) 0.29881(17) 0.0458(5) Uani d 1 . . C
H49 0.931263 0.315242 0.272339 0.055 Uiso calc 1 . . H
C50 0.8584(2) 0.20863(19) 0.31911(19) 0.0490(6) Uani d 1 . . C
H50 0.894652 0.166415 0.306375 0.059 Uiso calc 1 . . H
C51 0.7826(2) 0.18227(18) 0.35828(17) 0.0441(5) Uani d 1 . . C
H51 0.766905 0.122492 0.371576 0.053 Uiso calc 1 . . H
C52 0.73096(17) 0.24692(16) 0.37704(14) 0.0355(4) Uani d 1 . . C
C53 0.64623(17) 0.23161(17) 0.41684(14) 0.0367(4) Uani d 1 . . C
C54 0.6074(2) 0.14876(19) 0.44207(17) 0.0445(5) Uani d 1 . . C
H54 0.635293 0.098375 0.436192 0.053 Uiso calc 1 . . H
C55 0.5253(2) 0.1423(2) 0.47657(18) 0.0513(6) Uani d 1 . . C
H55 0.497241 0.086902 0.493544 0.062 Uiso calc 1 . . H
C56 0.4863(2) 0.2179(2) 0.48532(19) 0.0539(6) Uani d 1 . . C
H56 0.43128 0.214347 0.507915 0.065 Uiso calc 1 . . H
C57 0.5304(2) 0.3000(2) 0.45986(18) 0.0476(5) Uani d 1 . . C
H57 0.504674 0.351943 0.466504 0.057 Uiso calc 1 . . H
C58 1.2448(5) 0.6429(6) 0.9180(5) 0.0862(18) Uani d 0.72 . . C



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

# 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 N2 . 1.9365(19) ?
Cu1 O1 . 1.9623(16) ?
Cu1 N1 . 2.032(2) ?
Cu1 N3 . 2.057(2) ?
Cu1 O2 . 2.3658(18) ?
Cu1 Cr1 2_556 5.5737(5) ?
Cu2 N8 . 1.935(2) ?
Cu2 N7 . 2.013(2) ?
Cu2 O24 . 2.0389(17) ?
Cu2 N9 . 2.045(2) ?
Cu2 O23 . 2.2937(18) ?
Cu2 Cu2 2_777 3.7918(8) ?
Cu3 O26 . 1.9236(18) ?
Cu3 N5 . 1.9244(18) ?
Cu3 N4 . 2.031(2) ?
Cu3 N6 . 2.035(2) ?
Cu3 O25 . 2.357(2) ?
Cu3 O14 . 2.6362(19) ?
Cr1 O5 . 1.9556(17) ?
Cr1 O7 . 1.9703(17) ?
Cr1 O10 . 1.972(2) ?
Cr1 O9 . 1.9756(17) ?
Cr1 O4 . 1.9870(16) ?
Cr1 O3 . 2.0017(17) ?
Cr2 O15 . 1.9511(18) ?
Cr2 O17 . 1.9563(19) ?
Cr2 O16 . 1.9577(17) ?
Cr2 O19 . 1.9710(19) ?
Cr2 O21 . 1.9871(17) ?
Cr2 O22 . 2.0216(17) ?
O1 C17 . 1.250(3) ?
O2 C16 . 1.227(3) ?
O3 C17 . 1.259(3) ?
O4 C16 . 1.277(3) ?
O5 C21 . 1.297(3) ?
O6 C21 . 1.210(3) ?
O7 C20 . 1.288(3) ?
O8 C20 . 1.227(3) ?
O9 C18 . 1.275(3) ?
O10 C19 . 1.293(4) ?
O11 C18 . 1.216(4) ?
O12 C19 . 1.216(4) ?
O13 C42 . 1.206(4) ?
O14 C41 . 1.218(3) ?
O15 C42 . 1.289(3) ?
O16 C41 . 1.289(3) ?
O17 C40 . 1.291(4) ?
O18 C40 . 1.216(4) ?
O19 C39 . 1.289(4) ?
O20 C39 . 1.219(4) ?
O21 C38 . 1.271(3) ?
O22 C37 . 1.257(3) ?
O23 C38 . 1.224(3) ?
O24 C37 . 1.250(3) ?
O31A C58 . 1.351(16) ?
O31B C58 . 1.574(12) ?
N1 C1 . 1.337(3) ?
N1 C5 . 1.353(3) ?
N2 C6 . 1.330(3) ?
N2 C10 . 1.341(3) ?
N3 C15 . 1.337(3) ?
N3 C11 . 1.352(3) ?
N4 C57 . 1.332(3) ?
N4 C53 . 1.351(3) ?
N5 C48 . 1.335(3) ?
N5 C52 . 1.335(3) ?
N6 C43 . 1.338(3) ?
N6 C47 . 1.351(3) ?
N7 C36 . 1.328(4) ?
N7 C32 . 1.359(4) ?
N8 C31 . 1.331(4) ?
N8 C27 . 1.331(5) ?
N9 C22 . 1.319(4) ?
N9 C26 . 1.357(4) ?
C1 C2 . 1.381(4) ?
C2 C3 . 1.383(4) ?
C3 C4 . 1.387(4) ?
C4 C5 . 1.389(4) ?
C5 C6 . 1.485(3) ?
C6 C7 . 1.389(3) ?
C7 C8 . 1.391(4) ?
C8 C9 . 1.384(5) ?
C9 C10 . 1.390(4) ?
C10 C11 . 1.479(4) ?
C11 C12 . 1.384(3) ?
C12 C13 . 1.389(4) ?
C13 C14 . 1.384(5) ?
C14 C15 . 1.386(4) ?
C16 C17 . 1.547(3) ?
C18 C19 . 1.557(4) ?
C20 C21 . 1.551(3) ?
C22 C23 . 1.390(5) ?
C23 C24 . 1.380(7) ?
C24 C25 . 1.372(7) ?
C25 C26 . 1.385(5) ?
C26 C27 . 1.467(6) ?
C27 C28 . 1.394(5) ?
C28 C29 . 1.350(9) ?
C29 C30 . 1.383(9) ?
C30 C31 . 1.400(5) ?
C31 C32 . 1.460(6) ?
C32 C33 . 1.383(5) ?
C33 C34 . 1.372(7) ?
C34 C35 . 1.358(6) ?
C35 C36 . 1.385(4) ?
C37 C38 . 1.546(3) ?
C39 C40 . 1.546(5) ?
C41 C42 . 1.555(3) ?
C43 C44 . 1.382(4) ?
C44 C45 . 1.364(5) ?
C45 C46 . 1.390(4) ?
C46 C47 . 1.375(3) ?
C47 C48 . 1.482(3) ?
C48 C49 . 1.386(3) ?
C49 C50 . 1.384(4) ?
C50 C51 . 1.387(3) ?
C51 C52 . 1.380(3) ?
C52 C53 . 1.483(3) ?
C53 C54 . 1.380(3) ?
C54 C55 . 1.394(4) ?
C55 C56 . 1.368(4) ?
C56 C57 . 1.390(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
N2 Cu1 O1 172.99(8) . . ?
N2 Cu1 N1 80.24(8) . . ?
O1 Cu1 N1 102.72(7) . . ?
N2 Cu1 N3 80.14(8) . . ?
O1 Cu1 N3 97.07(8) . . ?
N1 Cu1 N3 160.21(8) . . ?
N2 Cu1 O2 95.10(7) . . ?
O1 Cu1 O2 78.36(6) . . ?
N1 Cu1 O2 95.54(7) . . ?
N3 Cu1 O2 88.71(7) . . ?
N2 Cu1 Cr1 113.25(6) . 2_556 ?
O1 Cu1 Cr1 71.40(5) . 2_556 ?
N1 Cu1 Cr1 115.70(6) . 2_556 ?
N3 Cu1 Cr1 70.40(6) . 2_556 ?
O2 Cu1 Cr1 140.18(4) . 2_556 ?
N8 Cu2 N7 80.61(11) . . ?
N8 Cu2 O24 162.40(8) . . ?
N7 Cu2 O24 98.89(9) . . ?
N8 Cu2 N9 79.92(12) . . ?
N7 Cu2 N9 160.49(11) . . ?
O24 Cu2 N9 99.28(9) . . ?
N8 Cu2 O23 120.68(8) . . ?
N7 Cu2 O23 101.01(8) . . ?
O24 Cu2 O23 76.81(6) . . ?
N9 Cu2 O23 90.01(8) . . ?
N8 Cu2 Cu2 120.86(7) . 2_777 ?
N7 Cu2 Cu2 96.76(7) . 2_777 ?
O24 Cu2 Cu2 41.56(5) . 2_777 ?
N9 Cu2 Cu2 92.14(7) . 2_777 ?
O23 Cu2 Cu2 117.79(4) . 2_777 ?
O26 Cu3 N5 177.44(9) . . ?
O26 Cu3 N4 101.73(9) . . ?
N5 Cu3 N4 80.17(8) . . ?
O26 Cu3 N6 97.73(9) . . ?
N5 Cu3 N6 80.29(8) . . ?
N4 Cu3 N6 160.31(8) . . ?
O26 Cu3 O25 87.72(9) . . ?
N5 Cu3 O25 94.02(8) . . ?
N4 Cu3 O25 89.59(8) . . ?
N6 Cu3 O25 94.22(9) . . ?
O26 Cu3 O14 82.76(7) . . ?
N5 Cu3 O14 95.82(7) . . ?
N4 Cu3 O14 83.03(8) . . ?
N6 Cu3 O14 96.52(8) . . ?
O25 Cu3 O14 166.50(7) . . ?
O5 Cr1 O7 82.68(7) . . ?
O5 Cr1 O10 94.12(9) . . ?
O7 Cr1 O10 91.33(8) . . ?
O5 Cr1 O9 171.98(8) . . ?
O7 Cr1 O9 90.67(7) . . ?
O10 Cr1 O9 81.51(8) . . ?
O5 Cr1 O4 89.32(7) . . ?
O7 Cr1 O4 168.30(7) . . ?
O10 Cr1 O4 97.77(8) . . ?
O9 Cr1 O4 97.91(7) . . ?
O5 Cr1 O3 89.57(8) . . ?
O7 Cr1 O3 89.13(7) . . ?
O10 Cr1 O3 176.31(8) . . ?
O9 Cr1 O3 94.83(7) . . ?
O4 Cr1 O3 82.26(7) . . ?
O15 Cr2 O17 92.06(9) . . ?
O15 Cr2 O16 83.02(7) . . ?
O17 Cr2 O16 93.71(8) . . ?
O15 Cr2 O19 171.91(8) . . ?
O17 Cr2 O19 82.73(9) . . ?
O16 Cr2 O19 91.12(8) . . ?
O15 Cr2 O21 91.22(8) . . ?
O17 Cr2 O21 173.92(8) . . ?
O16 Cr2 O21 91.76(7) . . ?
O19 Cr2 O21 94.54(8) . . ?
O15 Cr2 O22 96.44(7) . . ?
O17 Cr2 O22 92.40(8) . . ?
O16 Cr2 O22 173.88(7) . . ?
O19 Cr2 O22 89.97(8) . . ?
O21 Cr2 O22 82.14(7) . . ?
C17 O1 Cu1 116.34(14) . . ?
C16 O2 Cu1 105.07(14) . . ?
C17 O3 Cr1 111.73(14) . . ?
C16 O4 Cr1 111.95(14) . . ?
C21 O5 Cr1 114.72(15) . . ?
C20 O7 Cr1 112.70(14) . . ?
C18 O9 Cr1 112.89(17) . . ?
C19 O10 Cr1 112.89(18) . . ?
C41 O14 Cu3 146.62(16) . . ?
C42 O15 Cr2 114.50(15) . . ?
C41 O16 Cr2 114.63(14) . . ?
C40 O17 Cr2 114.5(2) . . ?
C39 O19 Cr2 114.4(2) . . ?
C38 O21 Cr2 113.99(14) . . ?
C37 O22 Cr2 111.65(14) . . ?
C38 O23 Cu2 107.34(14) . . ?
C37 O24 Cu2 115.87(14) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Cu1 126.95(17) . . ?
C5 N1 Cu1 113.85(15) . . ?
C6 N2 C10 122.8(2) . . ?
C6 N2 Cu1 118.71(15) . . ?
C10 N2 Cu1 118.30(17) . . ?
C15 N3 C11 119.1(2) . . ?
C15 N3 Cu1 127.33(18) . . ?
C11 N3 Cu1 113.31(17) . . ?
C57 N4 C53 119.3(2) . . ?
C57 N4 Cu3 126.62(17) . . ?
C53 N4 Cu3 113.91(15) . . ?
C48 N5 C52 121.93(19) . . ?
C48 N5 Cu3 118.90(15) . . ?
C52 N5 Cu3 118.91(15) . . ?
C43 N6 C47 119.1(2) . . ?
C43 N6 Cu3 127.23(19) . . ?
C47 N6 Cu3 113.61(15) . . ?
C36 N7 C32 119.1(3) . . ?
C36 N7 Cu2 127.4(2) . . ?
C32 N7 Cu2 113.5(2) . . ?
C31 N8 C27 123.3(3) . . ?
C31 N8 Cu2 117.8(2) . . ?
C27 N8 Cu2 118.8(2) . . ?
C22 N9 C26 118.5(3) . . ?
C22 N9 Cu2 128.2(2) . . ?
C26 N9 Cu2 113.2(2) . . ?
N1 C1 C2 122.1(2) . . ?
C1 C2 C3 119.1(2) . . ?
C2 C3 C4 119.4(3) . . ?
C3 C4 C5 118.6(2) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.1(2) . . ?
C4 C5 C6 124.2(2) . . ?
N2 C6 C7 120.3(2) . . ?
N2 C6 C5 113.0(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 C8 118.0(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 118.5(2) . . ?
N2 C10 C9 119.7(2) . . ?
N2 C10 C11 113.6(2) . . ?
C9 C10 C11 126.8(2) . . ?
N3 C11 C12 121.8(3) . . ?
N3 C11 C10 114.3(2) . . ?
C12 C11 C10 123.9(2) . . ?
C11 C12 C13 118.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 C15 118.9(3) . . ?
N3 C15 C14 122.2(3) . . ?
O2 C16 O4 126.9(2) . . ?
O2 C16 C17 118.6(2) . . ?
O4 C16 C17 114.47(19) . . ?
O1 C17 O3 124.6(2) . . ?
O1 C17 C16 119.64(19) . . ?
O3 C17 C16 115.7(2) . . ?
O11 C18 O9 126.7(3) . . ?
O11 C18 C19 120.3(3) . . ?
O9 C18 C19 113.0(2) . . ?
O12 C19 O10 125.7(3) . . ?
O12 C19 C18 120.7(3) . . ?
O10 C19 C18 113.6(2) . . ?
O8 C20 O7 124.2(2) . . ?
O8 C20 C21 121.7(2) . . ?
O7 C20 C21 114.1(2) . . ?
O6 C21 O5 126.3(2) . . ?
O6 C21 C20 120.9(2) . . ?
O5 C21 C20 112.82(19) . . ?
N9 C22 C23 122.5(4) . . ?
C24 C23 C22 118.9(4) . . ?
C25 C24 C23 118.9(4) . . ?
C24 C25 C26 119.2(4) . . ?
N9 C26 C25 121.8(4) . . ?
N9 C26 C27 114.5(3) . . ?
C25 C26 C27 123.7(4) . . ?
N8 C27 C28 119.6(4) . . ?
N8 C27 C26 113.2(3) . . ?
C28 C27 C26 127.1(4) . . ?
C29 C28 C27 118.7(5) . . ?
C28 C29 C30 121.0(4) . . ?
C29 C30 C31 118.8(5) . . ?
N8 C31 C30 118.5(4) . . ?
N8 C31 C32 113.5(3) . . ?
C30 C31 C32 128.1(4) . . ?
N7 C32 C33 120.8(4) . . ?
N7 C32 C31 114.5(3) . . ?
C33 C32 C31 124.7(3) . . ?
C34 C33 C32 119.3(4) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 119.1(4) . . ?
N7 C36 C35 122.0(3) . . ?
O24 C37 O22 126.2(2) . . ?
O24 C37 C38 117.36(19) . . ?
O22 C37 C38 116.46(19) . . ?
O23 C38 O21 127.7(2) . . ?
O23 C38 C37 118.0(2) . . ?
O21 C38 C37 114.31(19) . . ?
O20 C39 O19 125.1(3) . . ?
O20 C39 C40 121.4(3) . . ?
O19 C39 C40 113.5(2) . . ?
O18 C40 O17 125.4(4) . . ?
O18 C40 C39 120.4(3) . . ?
O17 C40 C39 114.3(2) . . ?
O14 C41 O16 125.4(2) . . ?
O14 C41 C42 121.4(2) . . ?
O16 C41 C42 113.2(2) . . ?
O13 C42 O15 125.1(2) . . ?
O13 C42 C41 120.7(2) . . ?
O15 C42 C41 114.1(2) . . ?
N6 C43 C44 121.8(3) . . ?
C45 C44 C43 119.2(3) . . ?
C44 C45 C46 119.5(3) . . ?
C47 C46 C45 118.7(3) . . ?
N6 C47 C46 121.7(2) . . ?
N6 C47 C48 114.3(2) . . ?
C46 C47 C48 124.1(2) . . ?
N5 C48 C49 120.5(2) . . ?
N5 C48 C47 112.79(19) . . ?
C49 C48 C47 126.7(2) . . ?
C50 C49 C48 118.2(2) . . ?
C49 C50 C51 120.5(2) . . ?
C52 C51 C50 118.4(2) . . ?
N5 C52 C51 120.5(2) . . ?
N5 C52 C53 112.79(19) . . ?
C51 C52 C53 126.7(2) . . ?
N4 C53 C54 121.7(2) . . ?
N4 C53 C52 113.96(19) . . ?
C54 C53 C52 124.3(2) . . ?
C53 C54 C55 118.5(2) . . ?
C56 C55 C54 119.6(2) . . ?
C55 C56 C57 118.9(2) . . ?
N4 C57 C56 122.0(2) . . ?
O31A C58 O31B 107.2(8) . . ?



# 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

# start Validation Reply Form
_vrf_PLAT260_lidija_p506f        
;
PROBLEM:  Large Average Ueq of Residue Including    O31A    0.382 Check   
RESPONSE: The methanol molecule is disordered with two positions of
OH group.
;
_vrf_PLAT417_lidija_p506f        
;
PROBLEM: Short Inter D-H..H-D    H26A   ..H28A   .    1.92 Ang. 
RESPONSE: The distance is comparable to the sum of van der
Waals radii for H and is therefore no problem. Location of H
atoms is not very reliable due to a large asymmetric unit and
relatively poor diffraction intensities.
;
_vrf_PLAT420_lidija_p506f        
;
PROBLEM:  D-H Bond Without Acceptor  O28   --H28A     .  Please Check   
RESPONSE: There are no proton acceptors in the vicinity. Location of H
atoms is not very reliable due to a large asymmetric unit and
relatively poor diffraction intensities.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_l_p476
_database_code_depnum_ccdc_archive 'CCDC 2174688'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2020-06-02T15:42:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_moiety         
'2(C21 H13 Cr Cu N3 O13), 2(C15 H13 Cu N4 O4.50), 12(H2 O)'
_chemical_formula_sum            'C72 H76 Cr2 Cu4 N14 O47'
_chemical_formula_weight         2247.67

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.0956(16)
_cell_length_b                   29.969(4)
_cell_length_c                   14.092(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.742(13)
_cell_angle_gamma                90
_cell_volume                     4639.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.0
_cell_measurement_theta_max      15.0
_exptl_crystal_description       prism
_exptl_crystal_colour            light-blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   none

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_standards_number         3
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 -2
0 -2 -4
1 -4 -2
_diffrn_standards_interval_time  500
_diffrn_standards_decay_%        2
_diffrn_reflns_number            8352
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_theta_min         1.359
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             7951
_reflns_number_gt                3975
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.069
_refine_ls_wR_factor_ref         0.2098
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     653
_refine_ls_number_restraints     209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+11.8261P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.104
_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 0.0039 0.0018 '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 0.0072 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0127 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1581 0.1735 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3376 0.6649 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3275 1.3856 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'

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

# 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 0.61972(11) 0.48307(4) 0.79999(10) 0.0617(4) Uani d 1 . . Cu
Cu2 0.31215(8) 0.24543(3) 0.41479(8) 0.0430(3) Uani d 1 . . Cu
Cr1 -0.08365(11) 0.30342(4) 0.46965(11) 0.0443(4) Uani d 1 . . Cr
O1 -0.1181(6) 0.3767(3) 0.6882(6) 0.089(2) Uani d 1 . . O
O2 -0.0105(6) 0.4262(2) 0.5807(6) 0.084(2) Uani d 1 . . O
O3 -0.1195(5) 0.3188(2) 0.5883(5) 0.0567(16) Uani d 1 . . O
O4 -0.0262(5) 0.3651(2) 0.4855(5) 0.0579(16) Uani d 1 . . O
O5 -0.4337(5) 0.2888(2) 0.2943(5) 0.0724(19) Uani d 1 . . O
O6 -0.2498(5) 0.31804(19) 0.3708(4) 0.0512(15) Uani d 1 . . O
O7 -0.1494(5) 0.24312(19) 0.4537(4) 0.0509(14) Uani d 1 . . O
O8 -0.3177(7) 0.2048(2) 0.3585(6) 0.085(2) Uani d 1 . . O
O9 0.0821(5) 0.28147(19) 0.5626(4) 0.0485(14) Uani d 1 . . O
O10 -0.0235(5) 0.29144(18) 0.3589(4) 0.0459(14) Uani d 1 . . O
O11 0.1411(5) 0.26610(19) 0.3416(4) 0.0469(14) Uani d 1 . . O
O12 0.2449(5) 0.2514(2) 0.5533(4) 0.0541(15) Uani d 1 . . O
O13 0.3483(5) 0.2502(2) 0.2698(4) 0.0616(17) Uani d 1 . . O
H13A 0.327923 0.225859 0.234965 0.092 Uiso d 1 . . H
H13B 0.424992 0.252172 0.288035 0.092 Uiso d 1 . . H
O14 0.7726(7) 0.4532(3) 0.8794(9) 0.141(4) Uani d 1 . . O
H14A 0.839971 0.47169 0.902644 0.211 Uiso d 1 . . H
H14B 0.793871 0.4335 0.84029 0.211 Uiso d 1 . . H
O15 0.8468(10) 0.3699(3) 0.8729(9) 0.118(3) Uani d 1 . . O
H15A 0.893707 0.347495 0.89592 0.177 Uiso d 1 . . H
H15B 0.843512 0.374314 0.812193 0.177 Uiso d 1 . . H
O16 0.9215(11) 0.1117(4) 0.6935(10) 0.162(4) Uani d 1 . . O
H16A 0.928(4) 0.0919(10) 0.643(3) 0.244 Uiso d 1 . . H
H16B 1.001(6) 0.114(7) 0.748(9) 0.244 Uiso d 1 . . H
O17 0.0919(15) 0.4140(5) 0.3769(13) 0.185(5) Uani d 1 . . O
H17A 0.049573 0.416802 0.411833 0.277 Uiso d 1 . . H
H17B 0.114433 0.43963 0.365941 0.277 Uiso d 1 . . H
O18 0.0001(7) 0.1881(2) 0.6309(5) 0.087(2) Uani d 1 . . O
H18A -0.04783 0.208542 0.57795 0.13 Uiso d 1 . . H
H18B 0.045345 0.203135 0.695147 0.13 Uiso d 1 . . H
O19 0.617(2) 0.4635(8) 1.0824(16) 0.161(8) Uiso d 0.5 . . O
O20 0.673(3) 0.4661(11) 0.968(3) 0.260(16) Uiso d 0.5 . . O
O21 0.8554(14) 0.0327(5) 0.6044(9) 0.374(17) Uani d 1 . . O
H21A 0.900651 0.022612 0.677778 0.561 Uiso d 1 . . H
H21B 0.776266 0.043566 0.600144 0.561 Uiso d 1 . . H
O22 0.9138(12) 0.4857(4) 0.7009(15) 0.378(17) Uani d 1 . . O
H22A 0.831153 0.495696 0.658854 0.567 Uiso d 1 . . H
H22B 0.970365 0.490502 0.670162 0.567 Uiso d 1 . . H
O23 0.514(2) 0.5039(7) 0.9611(15) 0.148(8) Uiso d 0.5 . . O
O24 0.641(3) 0.5074(11) 0.510(2) 0.223(12) Uani d 0.5 . . O
O25 0.484(2) 0.4954(8) 0.5420(16) 0.158(8) Uani d 0.5 . . O
O26 0.6653(11) 0.4799(3) 0.6568(9) 0.141(4) Uani d 1 . . O
N1 0.6851(9) 0.5463(3) 0.8289(5) 0.079(2) Uani d 1 . . N
N2 0.4695(8) 0.5155(2) 0.7414(4) 0.063(2) Uani d 1 . . N
N3 0.5024(6) 0.4308(2) 0.7544(5) 0.0495(17) Uani d 1 . . N
N4 0.3971(6) 0.3055(2) 0.4600(5) 0.0472(17) Uani d 1 . . N
N5 0.4752(6) 0.2246(2) 0.5011(5) 0.0456(17) Uani d 1 . . N
N6 0.2831(6) 0.1786(2) 0.4047(5) 0.0446(17) Uani d 1 . . N
N7 0.5947(17) 0.4804(6) 0.9889(14) 0.095(6) Uiso d 0.5 . . N
N8 0.594(2) 0.4948(7) 0.5689(17) 0.142(8) Uani d 0.5 . . N
C1 0.8024(13) 0.5586(4) 0.8779(9) 0.101(4) Uani d 1 . . C
H1 0.861654 0.536481 0.90308 0.121 Uiso calc 1 . . H
C2 0.8387(15) 0.6032(5) 0.8925(10) 0.114(4) Uani d 1 . . C
H2 0.920203 0.611331 0.926551 0.137 Uiso calc 1 . . H
C3 0.7461(18) 0.6350(5) 0.8532(10) 0.115(4) Uani d 1 . . C
H3 0.766894 0.665098 0.861423 0.138 Uiso calc 1 . . H
C4 0.6267(15) 0.6236(4) 0.8033(9) 0.100(4) Uani d 1 . . C
H4 0.565964 0.645101 0.777055 0.12 Uiso calc 1 . . H
C5 0.5990(13) 0.5773(4) 0.7930(8) 0.081(3) Uani d 1 . . C
C6 0.4732(11) 0.5601(3) 0.7425(8) 0.080(3) Uani d 1 . . C
C7 0.3659(13) 0.5826(4) 0.7023(9) 0.115(4) Uani d 1 . . C
H7 0.366701 0.613619 0.70413 0.138 Uiso calc 1 . . H
C8 0.2579(14) 0.5609(5) 0.6597(10) 0.125(5) Uani d 1 . . C
H8 0.185119 0.576741 0.631768 0.15 Uiso calc 1 . . H
C9 0.2579(11) 0.5154(4) 0.6586(8) 0.107(4) Uani d 1 . . C
H9 0.184459 0.499984 0.630311 0.129 Uiso calc 1 . . H
C10 0.3639(9) 0.4924(3) 0.6984(7) 0.063(2) Uani d 1 . . C
C11 0.3835(8) 0.4437(3) 0.7053(6) 0.054(2) Uani d 1 . . C
C12 0.2912(9) 0.4120(4) 0.6658(7) 0.068(3) Uani d 1 . . C
H12 0.210245 0.420492 0.630408 0.081 Uiso calc 1 . . H
C13 0.3240(10) 0.3669(4) 0.6807(7) 0.072(3) Uani d 1 . . C
H13 0.263604 0.345222 0.654383 0.086 Uiso calc 1 . . H
C14 0.4414(9) 0.3540(3) 0.7326(8) 0.066(3) Uani d 1 . . C
H14 0.462772 0.323946 0.742714 0.08 Uiso calc 1 . . H
C15 0.5290(8) 0.3875(3) 0.7703(7) 0.057(2) Uani d 1 . . C
H15 0.609802 0.379298 0.80844 0.068 Uiso calc 1 . . H
C16 0.3492(9) 0.3451(3) 0.4335(7) 0.061(3) Uani d 1 . . C
H16 0.266444 0.347795 0.391219 0.074 Uiso calc 1 . . H
C17 0.4202(12) 0.3837(4) 0.4676(10) 0.086(4) Uani d 1 . . C
H17 0.38477 0.41169 0.447673 0.103 Uiso calc 1 . . H
C18 0.5411(13) 0.3802(5) 0.5300(10) 0.093(4) Uani d 1 . . C
H18 0.588778 0.405681 0.552937 0.112 Uiso calc 1 . . H
C19 0.5928(10) 0.3384(4) 0.5592(8) 0.071(3) Uani d 1 . . C
H19 0.675332 0.335472 0.60233 0.085 Uiso calc 1 . . H
C20 0.5200(8) 0.3010(3) 0.5233(7) 0.056(3) Uani d 1 . . C
C21 0.5625(7) 0.2548(3) 0.5470(6) 0.047(2) Uani d 1 . . C
C22 0.6797(8) 0.2414(4) 0.6079(7) 0.065(3) Uani d 1 . . C
H22 0.741405 0.262157 0.63954 0.079 Uiso calc 1 . . H
C23 0.7029(9) 0.1964(5) 0.6207(8) 0.081(4) Uani d 1 . . C
H23 0.781646 0.186701 0.662019 0.098 Uiso calc 1 . . H
C24 0.6121(9) 0.1650(4) 0.5736(7) 0.065(3) Uani d 1 . . C
H24 0.627927 0.134544 0.58265 0.078 Uiso calc 1 . . H
C25 0.4955(8) 0.1813(3) 0.5119(7) 0.054(2) Uani d 1 . . C
C26 0.3838(8) 0.1543(3) 0.4563(7) 0.049(2) Uani d 1 . . C
C27 0.3807(10) 0.1077(3) 0.4578(8) 0.069(3) Uani d 1 . . C
H27 0.451169 0.091383 0.494428 0.083 Uiso calc 1 . . H
C28 0.2705(11) 0.0865(4) 0.4037(8) 0.078(3) Uani d 1 . . C
H28 0.266963 0.055499 0.401793 0.093 Uiso calc 1 . . H
C29 0.1662(10) 0.1111(3) 0.3525(8) 0.071(3) Uani d 1 . . C
H29 0.090959 0.097305 0.317838 0.086 Uiso calc 1 . . H
C30 0.1774(9) 0.1570(3) 0.3546(7) 0.058(2) Uani d 1 . . C
H30 0.107619 0.173886 0.319195 0.07 Uiso calc 1 . . H
C31 0.1435(7) 0.2685(3) 0.5131(6) 0.0409(19) Uani d 1 . . C
C32 0.0826(7) 0.2756(3) 0.3950(6) 0.0400(19) Uani d 1 . . C
C33 -0.0406(8) 0.3875(3) 0.5573(8) 0.062(3) Uani d 1 . . C
C34 -0.0969(8) 0.3594(4) 0.6185(7) 0.062(3) Uani d 1 . . C
C35 -0.3252(8) 0.2856(3) 0.3462(7) 0.050(2) Uani d 1 . . C
C36 -0.2638(8) 0.2394(3) 0.3875(7) 0.055(2) Uani d 1 . . C



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

# 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 N2 . 1.916(8) ?
Cu1 O14 . 1.934(8) ?
Cu1 N1 . 2.027(8) ?
Cu1 N3 . 2.028(7) ?
Cu1 O20 . 2.24(3) ?
Cu1 O26 . 2.305(10) ?
Cu2 N5 . 1.936(7) ?
Cu2 O11 . 1.986(5) ?
Cu2 N6 . 2.028(7) ?
Cu2 N4 . 2.037(7) ?
Cu2 O13 . 2.266(6) ?
Cu2 O12 . 2.415(5) ?
Cr1 O3 . 1.950(6) ?
Cr1 O7 . 1.949(6) ?
Cr1 O4 . 1.955(6) ?
Cr1 O6 . 1.957(5) ?
Cr1 O9 . 1.992(5) ?
Cr1 O10 . 2.010(5) ?
O1 C34 . 1.229(11) ?
O2 C33 . 1.219(11) ?
O3 C34 . 1.281(11) ?
O4 C33 . 1.285(11) ?
O5 C35 . 1.209(10) ?
O6 C35 . 1.278(10) ?
O7 C36 . 1.310(10) ?
O8 C36 . 1.202(10) ?
O9 C31 . 1.274(9) ?
O10 C32 . 1.259(8) ?
O11 C32 . 1.262(9) ?
O12 C31 . 1.227(9) ?
O19 N7 . 1.330(16) ?
O19 O23 3_667 1.74(3) ?
O20 N7 . 1.183(17) ?
O23 N7 . 1.134(16) ?
O23 O23 3_667 1.30(4) ?
O23 N7 3_667 1.79(3) ?
O24 N8 . 1.240(17) ?
O24 O25 3_666 1.37(4) ?
O25 N8 . 1.223(17) ?
O25 O25 3_666 1.42(4) ?
O25 N8 3_666 1.48(3) ?
O26 N8 . 1.260(17) ?
N1 C5 . 1.328(14) ?
N1 C1 . 1.344(14) ?
N2 C6 . 1.338(12) ?
N2 C10 . 1.353(12) ?
N3 C15 . 1.334(10) ?
N3 C11 . 1.365(10) ?
N4 C16 . 1.307(11) ?
N4 C20 . 1.383(11) ?
N5 C25 . 1.319(11) ?
N5 C21 . 1.334(10) ?
N6 C30 . 1.341(10) ?
N6 C26 . 1.342(10) ?
C1 C2 . 1.397(15) ?
C2 C3 . 1.40(2) ?
C3 C4 . 1.359(19) ?
C4 C5 . 1.420(15) ?
C5 C6 . 1.478(16) ?
C6 C7 . 1.357(13) ?
C7 C8 . 1.354(14) ?
C8 C9 . 1.365(14) ?
C9 C10 . 1.353(12) ?
C10 C11 . 1.476(13) ?
C11 C12 . 1.392(13) ?
C12 C13 . 1.399(14) ?
C13 C14 . 1.353(14) ?
C14 C15 . 1.395(12) ?
C16 C17 . 1.400(14) ?
C17 C18 . 1.359(16) ?
C18 C19 . 1.383(16) ?
C19 C20 . 1.384(12) ?
C20 C21 . 1.466(13) ?
C21 C22 . 1.374(12) ?
C22 C23 . 1.375(15) ?
C23 C24 . 1.386(15) ?
C24 C25 . 1.400(12) ?
C25 C26 . 1.486(12) ?
C26 C27 . 1.395(12) ?
C27 C28 . 1.383(14) ?
C28 C29 . 1.376(14) ?
C29 C30 . 1.382(12) ?
C31 C32 . 1.527(11) ?
C33 C34 . 1.553(14) ?
C35 C36 . 1.562(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O14 171.4(4) . . ?
N2 Cu1 N1 80.4(4) . . ?
O14 Cu1 N1 96.8(4) . . ?
N2 Cu1 N3 81.0(3) . . ?
O14 Cu1 N3 101.5(3) . . ?
N1 Cu1 N3 161.3(4) . . ?
N2 Cu1 O20 111.9(7) . . ?
O14 Cu1 O20 60.1(7) . . ?
N1 Cu1 O20 94.8(9) . . ?
N3 Cu1 O20 90.8(9) . . ?
N2 Cu1 O26 100.0(3) . . ?
O14 Cu1 O26 88.1(5) . . ?
N1 Cu1 O26 89.9(3) . . ?
N3 Cu1 O26 94.7(3) . . ?
O20 Cu1 O26 148.1(7) . . ?
N5 Cu2 O11 173.1(3) . . ?
N5 Cu2 N6 80.1(3) . . ?
O11 Cu2 N6 99.2(3) . . ?
N5 Cu2 N4 80.8(3) . . ?
O11 Cu2 N4 99.6(3) . . ?
N6 Cu2 N4 160.7(3) . . ?
N5 Cu2 O13 93.2(2) . . ?
O11 Cu2 O13 93.7(2) . . ?
N6 Cu2 O13 95.2(2) . . ?
N4 Cu2 O13 88.0(2) . . ?
N5 Cu2 O12 96.6(2) . . ?
O11 Cu2 O12 76.5(2) . . ?
N6 Cu2 O12 91.3(2) . . ?
N4 Cu2 O12 88.8(2) . . ?
O13 Cu2 O12 169.0(2) . . ?
O3 Cr1 O7 95.2(3) . . ?
O3 Cr1 O4 82.8(3) . . ?
O7 Cr1 O4 176.8(2) . . ?
O3 Cr1 O6 91.5(2) . . ?
O7 Cr1 O6 83.0(2) . . ?
O4 Cr1 O6 94.6(3) . . ?
O3 Cr1 O9 92.2(2) . . ?
O7 Cr1 O9 91.1(2) . . ?
O4 Cr1 O9 91.5(2) . . ?
O6 Cr1 O9 173.3(3) . . ?
O3 Cr1 O10 171.9(2) . . ?
O7 Cr1 O10 90.4(2) . . ?
O4 Cr1 O10 91.8(3) . . ?
O6 Cr1 O10 94.9(2) . . ?
O9 Cr1 O10 82.0(2) . . ?
C34 O3 Cr1 114.6(6) . . ?
C33 O4 Cr1 115.2(6) . . ?
C35 O6 Cr1 115.2(5) . . ?
C36 O7 Cr1 114.7(6) . . ?
C31 O9 Cr1 113.4(5) . . ?
C32 O10 Cr1 113.1(5) . . ?
C32 O11 Cu2 118.9(5) . . ?
C31 O12 Cu2 105.5(5) . . ?
N7 O19 O23 70.1(14) . 3_667 ?
N7 O20 Cu1 106(2) . . ?
N7 O23 O23 95(2) . 3_667 ?
N7 O23 O19 176(2) . 3_667 ?
O23 O23 O19 83.2(19) 3_667 3_667 ?
N7 O23 N7 133.9(17) . 3_667 ?
O23 O23 N7 39.1(12) 3_667 3_667 ?
O19 O23 N7 44.2(9) 3_667 3_667 ?
N8 O24 O25 68.5(17) . 3_666 ?
N8 O25 O24 166(2) . 3_666 ?
N8 O25 O25 67.3(19) . 3_666 ?
O24 O25 O25 101(2) 3_666 3_666 ?
N8 O25 N8 117(2) . 3_666 ?
O24 O25 N8 51.5(13) 3_666 3_666 ?
O25 O25 N8 49.9(12) 3_666 3_666 ?
N8 O26 Cu1 121.9(13) . . ?
C5 N1 C1 119.6(10) . . ?
C5 N1 Cu1 113.6(8) . . ?
C1 N1 Cu1 126.8(9) . . ?
C6 N2 C10 122.5(9) . . ?
C6 N2 Cu1 118.8(8) . . ?
C10 N2 Cu1 118.8(6) . . ?
C15 N3 C11 119.2(8) . . ?
C15 N3 Cu1 127.6(6) . . ?
C11 N3 Cu1 113.1(6) . . ?
C16 N4 C20 120.0(8) . . ?
C16 N4 Cu2 127.5(6) . . ?
C20 N4 Cu2 112.4(6) . . ?
C25 N5 C21 122.7(8) . . ?
C25 N5 Cu2 118.7(6) . . ?
C21 N5 Cu2 118.6(6) . . ?
C30 N6 C26 118.1(8) . . ?
C30 N6 Cu2 127.8(6) . . ?
C26 N6 Cu2 114.1(6) . . ?
O23 N7 O20 143(3) . . ?
O23 N7 O19 112(2) . . ?
O20 N7 O19 105(2) . . ?
O23 N7 O23 46.1(17) . 3_667 ?
O20 N7 O23 171(2) . 3_667 ?
O19 N7 O23 65.7(13) . 3_667 ?
O25 N8 O24 122(3) . . ?
O25 N8 O26 121(2) . . ?
O24 N8 O26 116(2) . . ?
O25 N8 O25 63(2) . 3_666 ?
O24 N8 O25 60.1(18) . 3_666 ?
O26 N8 O25 169(2) . 3_666 ?
N1 C1 C2 122.5(14) . . ?
C3 C2 C1 116.4(14) . . ?
C4 C3 C2 122.4(14) . . ?
C3 C4 C5 116.9(14) . . ?
N1 C5 C4 122.1(13) . . ?
N1 C5 C6 115.1(10) . . ?
C4 C5 C6 122.8(13) . . ?
N2 C6 C7 118.1(12) . . ?
N2 C6 C5 112.1(10) . . ?
C7 C6 C5 129.7(12) . . ?
C8 C7 C6 121.5(13) . . ?
C7 C8 C9 118.7(13) . . ?
C10 C9 C8 120.6(13) . . ?
N2 C10 C9 118.6(10) . . ?
N2 C10 C11 112.4(8) . . ?
C9 C10 C11 128.9(11) . . ?
N3 C11 C12 120.6(9) . . ?
N3 C11 C10 114.7(8) . . ?
C12 C11 C10 124.7(9) . . ?
C11 C12 C13 118.0(9) . . ?
C14 C13 C12 121.6(10) . . ?
C13 C14 C15 117.2(10) . . ?
N3 C15 C14 123.1(9) . . ?
N4 C16 C17 121.3(10) . . ?
C18 C17 C16 119.8(12) . . ?
C17 C18 C19 119.6(11) . . ?
C18 C19 C20 119.0(11) . . ?
N4 C20 C19 120.4(10) . . ?
N4 C20 C21 114.7(7) . . ?
C19 C20 C21 124.9(9) . . ?
N5 C21 C22 120.3(9) . . ?
N5 C21 C20 113.5(7) . . ?
C22 C21 C20 126.2(9) . . ?
C23 C22 C21 118.0(10) . . ?
C22 C23 C24 121.7(9) . . ?
C23 C24 C25 116.9(10) . . ?
N5 C25 C24 120.4(9) . . ?
N5 C25 C26 113.1(7) . . ?
C24 C25 C26 126.5(9) . . ?
N6 C26 C27 121.8(9) . . ?
N6 C26 C25 114.0(8) . . ?
C27 C26 C25 124.1(9) . . ?
C28 C27 C26 118.5(10) . . ?
C29 C28 C27 120.2(10) . . ?
C28 C29 C30 117.5(10) . . ?
N6 C30 C29 123.8(9) . . ?
O12 C31 O9 125.0(7) . . ?
O12 C31 C32 119.6(7) . . ?
O9 C31 C32 115.4(7) . . ?
O10 C32 O11 125.2(7) . . ?
O10 C32 C31 116.0(7) . . ?
O11 C32 C31 118.9(7) . . ?
O2 C33 O4 125.9(10) . . ?
O2 C33 C34 121.1(10) . . ?
O4 C33 C34 112.9(9) . . ?
O1 C34 O3 125.5(10) . . ?
O1 C34 C33 120.1(10) . . ?
O3 C34 C33 114.4(8) . . ?
O5 C35 O6 124.9(9) . . ?
O5 C35 C36 121.5(9) . . ?
O6 C35 C36 113.5(7) . . ?
O8 C36 O7 125.2(9) . . ?
O8 C36 C35 122.1(9) . . ?
O7 C36 C35 112.7(8) . . ?



# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./


# start Validation Reply Form

_vrf_PLAT430_l_p476              
;
PROBLEM: Short Inter D...A Contact  O19      ..O23      .       1.74 Ang.  
RESPONSE: The nitro group is disordered over two positions
;
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact   O23 ..O23 . 1.30 Ang.  
RESPONSE: The nitro group is disordered over two positions
;
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact   O24 ..O25 . 1.38 Ang.
RESPONSE: The nitro group is disordered over two positions
;
_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact   O25 ..O25 . 1.42 Ang.  
RESPONSE: The nitro group is disordered over two positions
;
_vrf_PLAT242_l_p476              
;
PROBLEM: Low 'MainMol' Ueq as 
Compared to Neighbors of Cu1 Check  
RESPONSE: The disordered nitro group is bound to Cu1. It 
has large ADPs due to the disorder.
;
_vrf_PLAT260_l_p476              
;
PROBLEM: Large Average Ueq of Residue 
Including O21 0.375 Check
RESPONSE: O21 is an uncoordinated solvent water molecule
;
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue 
Including O22 0.378 Check 
RESPONSE: O22 is an uncoordinated solvent water molecule
;
_vrf_PLAT341_l_p476              
;
PROBLEM: Low Bond Precision on C-C 
Bonds ............... 0.01668 Ang.  
RESPONSE: Large unit cell and disorder; poor diffraction
intensities lead to large esd's.
;
_vrf_PLAT417_l_p476              
;
PROBLEM: Short Inter D---H..H-D 
H14B ..H15B . 1.97 Ang.
RESPONSE: Due to disorder and large unit cell locations of
H atoms are only approximate. 
;
_vrf_PLAT420_l_p476              
;
PROBLEM: D---H Bond Without Acceptor
 O14 --H14A . Please Check.  
RESPONSE: Due to disorder and large unit cell locations of
H atoms are only approximate. 
;
_vrf_PLAT420_2                   
;
PROBLEM: D---H Bond Without Acceptor 
O15 --H15A . Please Check  
RESPONSE: Due to disorder and large unit cell locations of
H atoms are only approximate. 
;
_vrf_PLAT430_5                   
;
PROBLEM: Short Inter D...A Contact 
O25 ..O26 . 2.72 Ang.
RESPONSE: This is not an intermolecular contact, but two
positions of a disordered nitro group.
;

# end Validation Reply Form

# 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_p100_zeleni
_database_code_depnum_ccdc_archive 'CCDC 2174687'
loop_
_audit_author_name
_audit_author_address
'Kresimir Molcanov'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;

_audit_creation_date             2020-06-05T13:38:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

# CHEMICAL DATA

_chemical_formula_moiety         
'2(C21 H13 Cr Cu N3 O13), C15 H17 Cu N3 O3, 8(H2 O), O'
_chemical_formula_sum            'C57 H59 Cr2 Cu3 N9 O38'
_chemical_formula_weight         1772.78

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

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   15.2116(3)
_cell_length_b                   22.3842(5)
_cell_length_c                   20.5541(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.685(2)
_cell_angle_gamma                90
_cell_volume                     6964.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12915
_cell_measurement_theta_min      3.944
_cell_measurement_theta_max      75.624
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             3612
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.17154
_exptl_absorpt_correction_T_max  1

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

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_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            38580
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_theta_min         2.919
_diffrn_reflns_theta_max         76.483
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25

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

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

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

# REFINEMENT DATA

_reflns_number_total             14350
_reflns_number_gt                10112
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.3047
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.115
_refine_ls_number_reflns         14350
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     52
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.17
_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'

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

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

# 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 0.91142(7) 0.20736(4) 0.40286(5) 0.0339(2) Uani d 1 . . Cr
Cr2 0.46843(8) 0.16570(4) 0.25043(5) 0.0404(3) Uani d 1 . . Cr
Cu1 0.43466(5) 0.37588(3) 0.08617(4) 0.0311(2) Uani d 1 . . Cu
Cu2 0.95278(7) 0.39087(4) 0.23409(4) 0.0404(3) Uani d 1 . . Cu
Cu3 0.45871(6) 0.35251(4) 0.42092(5) 0.0401(3) Uani d 1 . . Cu
C1 0.2705(4) 0.2991(3) 0.0838(3) 0.0408(13) Uani d 1 . . C
H1 0.308317 0.266478 0.084381 0.049 Uiso calc 1 . . H
C2 0.1818(5) 0.2888(3) 0.0794(3) 0.0439(14) Uani d 1 . . C
H2 0.159912 0.249998 0.077453 0.053 Uiso calc 1 . . H
C3 0.1254(5) 0.3369(3) 0.0778(3) 0.0442(14) Uani d 1 . . C
H3 0.064582 0.331065 0.073647 0.053 Uiso calc 1 . . H
C4 0.1601(4) 0.3945(3) 0.0826(3) 0.0355(12) Uani d 1 . . C
H4 0.122839 0.427365 0.082956 0.043 Uiso calc 1 . . H
C5 0.2510(4) 0.4021(3) 0.0867(3) 0.0324(11) Uani d 1 . . C
C6 0.2967(4) 0.4602(3) 0.0902(3) 0.0320(11) Uani d 1 . . C
C7 0.2602(4) 0.5165(3) 0.0977(3) 0.0365(12) Uani d 1 . . C
H7 0.200221 0.520888 0.10196 0.044 Uiso calc 1 . . H
C8 0.3152(5) 0.5661(3) 0.0986(3) 0.0394(13) Uani d 1 . . C
H8 0.291781 0.603944 0.103887 0.047 Uiso calc 1 . . H
C9 0.4045(4) 0.5600(2) 0.0916(3) 0.0366(12) Uani d 1 . . C
H9 0.441125 0.59323 0.090708 0.044 Uiso calc 1 . . H
C10 0.4376(4) 0.5021(2) 0.0860(2) 0.0296(10) Uani d 1 . . C
C11 0.5311(4) 0.4843(2) 0.0817(2) 0.0297(10) Uani d 1 . . C
C12 0.6008(4) 0.5251(3) 0.0808(3) 0.0371(13) Uani d 1 . . C
H12 0.590815 0.566 0.083773 0.045 Uiso calc 1 . . H
C13 0.6850(4) 0.5032(3) 0.0753(3) 0.0390(13) Uani d 1 . . C
H13 0.732215 0.529378 0.074079 0.047 Uiso calc 1 . . H
C14 0.6986(4) 0.4425(3) 0.0717(3) 0.0380(13) Uani d 1 . . C
H14 0.754471 0.427212 0.067078 0.046 Uiso calc 1 . . H
C15 0.6260(4) 0.4041(3) 0.0751(3) 0.0330(11) Uani d 1 . . C
H15 0.635307 0.363071 0.074335 0.04 Uiso calc 1 . . H
C16 0.7544(5) 0.3894(4) 0.2358(3) 0.0524(17) Uani d 1 . . C
H16 0.758391 0.348083 0.232934 0.063 Uiso calc 1 . . H
C17 0.6719(6) 0.4160(4) 0.2391(4) 0.061(2) Uani d 1 . . C
H17 0.621347 0.392809 0.240373 0.074 Uiso calc 1 . . H
C18 0.6675(7) 0.4770(5) 0.2403(4) 0.067(3) Uani d 1 . . C
H18 0.612931 0.49556 0.241244 0.08 Uiso calc 1 . . H
C19 0.7424(7) 0.5113(4) 0.2403(3) 0.061(2) Uani d 1 . . C
H19 0.738809 0.552745 0.240854 0.073 Uiso calc 1 . . H
C20 0.8240(6) 0.4828(3) 0.2394(3) 0.0493(17) Uani d 1 . . C
C21 0.9104(6) 0.5138(3) 0.2435(3) 0.0515(18) Uani d 1 . . C
C22 0.9268(8) 0.5742(4) 0.2500(4) 0.067(2) Uani d 1 . . C
H22 0.880466 0.601399 0.248933 0.081 Uiso calc 1 . . H
C23 1.0131(8) 0.5933(4) 0.2581(4) 0.072(3) Uani d 1 . . C
H23 1.02471 0.633844 0.263954 0.087 Uiso calc 1 . . H
C24 1.0815(7) 0.5547(4) 0.2577(4) 0.065(2) Uani d 1 . . C
H24 1.139534 0.568334 0.262477 0.078 Uiso calc 1 . . H
C25 1.0624(6) 0.4932(3) 0.2500(3) 0.0520(18) Uani d 1 . . C
C26 1.1259(5) 0.4441(3) 0.2498(3) 0.0484(17) Uani d 1 . . C
C27 1.2168(6) 0.4511(4) 0.2562(3) 0.0554(19) Uani d 1 . . C
H27 1.241375 0.489205 0.259238 0.066 Uiso calc 1 . . H
C28 1.2700(6) 0.4024(4) 0.2580(4) 0.063(2) Uani d 1 . . C
H28 1.331131 0.406582 0.262684 0.076 Uiso calc 1 . . H
C29 1.2315(7) 0.3459(4) 0.2528(4) 0.064(2) Uani d 1 . . C
H29 1.266662 0.311861 0.254448 0.077 Uiso calc 1 . . H
C30 1.1404(6) 0.3412(3) 0.2450(3) 0.0510(17) Uani d 1 . . C
H30 1.115054 0.303412 0.24029 0.061 Uiso calc 1 . . H
C31 0.2784(5) 0.2949(3) 0.4259(4) 0.0461(15) Uani d 1 . . C
H31 0.307457 0.258522 0.423436 0.055 Uiso calc 1 . . H
C32 0.1895(5) 0.2941(3) 0.4320(4) 0.0499(17) Uani d 1 . . C
H32 0.158584 0.258335 0.432766 0.06 Uiso calc 1 . . H
C33 0.1470(5) 0.3487(3) 0.4372(4) 0.0484(15) Uani d 1 . . C
H33 0.087012 0.349665 0.442558 0.058 Uiso calc 1 . . H
C34 0.1938(5) 0.4015(3) 0.4343(4) 0.0481(16) Uani d 1 . . C
H34 0.166108 0.43827 0.437336 0.058 Uiso calc 1 . . H
C35 0.2829(5) 0.3978(3) 0.4267(3) 0.0423(14) Uani d 1 . . C
C36 0.3404(5) 0.4510(3) 0.4222(3) 0.0396(13) Uani d 1 . . C
C37 0.3134(4) 0.5104(3) 0.4207(3) 0.0393(13) Uani d 1 . . C
H37 0.254725 0.520978 0.423174 0.047 Uiso calc 1 . . H
C38 0.3792(5) 0.5535(3) 0.4153(3) 0.0425(15) Uani d 1 . . C
H38 0.363579 0.593645 0.41403 0.051 Uiso calc 1 . . H
C39 0.4656(5) 0.5381(3) 0.4118(3) 0.0407(14) Uani d 1 . . C
H39 0.508469 0.567096 0.407883 0.049 Uiso calc 1 . . H
C40 0.4873(5) 0.4778(3) 0.4143(3) 0.0390(13) Uani d 1 . . C
C41 0.5766(5) 0.4514(3) 0.4131(3) 0.0403(14) Uani d 1 . . C
C42 0.6533(5) 0.4846(3) 0.4092(3) 0.0456(15) Uani d 1 . . C
H42 0.650684 0.525954 0.405718 0.055 Uiso calc 1 . . H
C43 0.7329(5) 0.4553(4) 0.4107(4) 0.0542(18) Uani d 1 . . C
H43 0.78471 0.476753 0.407988 0.065 Uiso calc 1 . . H
C44 0.7355(5) 0.3938(4) 0.4164(4) 0.0531(17) Uani d 1 . . C
H44 0.78897 0.373391 0.418486 0.064 Uiso calc 1 . . H
C45 0.6566(5) 0.3633(3) 0.4188(4) 0.0463(15) Uani d 1 . . C
H45 0.657955 0.321856 0.421844 0.056 Uiso calc 1 . . H
C46 1.0513(4) 0.1282(3) 0.4071(3) 0.0396(13) Uani d 1 . . C
C47 0.9646(4) 0.0905(3) 0.4014(3) 0.0390(13) Uani d 1 . . C
C48 0.8260(4) 0.2014(3) 0.5141(3) 0.0385(13) Uani d 1 . . C
C49 0.7538(4) 0.2153(3) 0.4579(3) 0.0370(12) Uani d 1 . . C
C50 0.9253(4) 0.2811(3) 0.2960(3) 0.0387(13) Uani d 1 . . C
C51 0.9401(4) 0.3215(3) 0.3583(3) 0.0358(12) Uani d 1 . . C
C52 0.6292(6) 0.1118(3) 0.2371(3) 0.0487(17) Uani d 1 . . C
C53 0.5643(6) 0.0612(3) 0.2525(3) 0.0489(17) Uani d 1 . . C
C54 0.2905(6) 0.1650(3) 0.2077(3) 0.0540(19) Uani d 1 . . C
C55 0.3419(9) 0.1547(3) 0.1465(4) 0.067(3) Uani d 1 . . C
C56 0.4668(4) 0.2829(3) 0.2953(3) 0.0388(13) Uani d 1 . . C
C57 0.4855(4) 0.2424(3) 0.3560(3) 0.0338(11) Uani d 1 . . C
N1 0.3062(3) 0.3546(2) 0.0875(2) 0.0307(9) Uani d 1 . . N
N2 0.3830(3) 0.4549(2) 0.0840(2) 0.0322(10) Uani d 1 . . N
N3 0.5445(3) 0.4243(2) 0.0793(2) 0.0301(9) Uani d 1 . . N
N4 0.8281(4) 0.4226(3) 0.2366(3) 0.0430(12) Uani d 1 . . N
N5 0.9782(4) 0.4759(2) 0.2421(3) 0.0450(13) Uani d 1 . . N
N6 1.0876(4) 0.3890(3) 0.2440(3) 0.0447(12) Uani d 1 . . N
N7 0.3258(3) 0.3454(2) 0.4231(3) 0.0387(11) Uani d 1 . . N
N8 0.4256(4) 0.4363(2) 0.4187(3) 0.0389(11) Uani d 1 . . N
N9 0.5794(4) 0.3909(2) 0.4169(3) 0.0385(11) Uani d 1 . . N
O1 0.4660(6) 0.4065(3) 0.2023(3) 0.0771(19) Uani d 1 . . O
H1A 0.446(9) 0.373(3) 0.227(6) 0.116 Uiso d 1 . . H
H1B 0.451(9) 0.440(3) 0.229(6) 0.116 Uiso d 1 . . H
O2 0.4846(3) 0.29954(18) 0.12080(19) 0.0357(9) Uani d 1 . . O
H2A 0.462192 0.288585 0.160849 0.054 Uiso d 1 . . H
H2B 0.54353 0.311411 0.132651 0.054 Uiso d 1 . . H
O3 0.4343(3) 0.33811(19) -0.0151(2) 0.0372(9) Uani d 1 . . O
H3A 0.465185 0.313053 -0.0415(15) 0.056 Uiso d 1 . . H
H3B 0.373603 0.334048 -0.0284(18) 0.056 Uiso d 1 . . H
O5 0.9387(3) 0.3781(2) 0.1276(2) 0.0407(10) Uani d 1 . . O
H5A 0.910824 0.408841 0.103607 0.061 Uiso d 1 . . H
H5B 0.910786 0.341817 0.115026 0.061 Uiso d 1 . . H
O6 0.4828(4) 0.3330(2) 0.5287(3) 0.0540(12) Uani d 1 . . O
H6A 0.489315 0.329408 0.574408 0.081 Uiso d 1 . . H
H6B 0.447669 0.367785 0.519083 0.081 Uiso d 1 . . H
O7 1.0377(3) 0.18492(19) 0.4079(2) 0.0376(9) Uani d 1 . . O
O8 0.8939(3) 0.12123(19) 0.3907(2) 0.0393(9) Uani d 1 . . O
O9 1.1230(3) 0.1033(2) 0.4106(3) 0.0444(10) Uani d 1 . . O
O10 0.9668(3) 0.0362(2) 0.4082(3) 0.0430(10) Uani d 1 . . O
O11 0.9049(3) 0.1989(2) 0.4966(2) 0.0398(9) Uani d 1 . . O
O12 0.7838(3) 0.2220(2) 0.4018(2) 0.0369(9) Uani d 1 . . O
O13 0.8052(3) 0.1939(2) 0.5700(2) 0.0452(10) Uani d 1 . . O
O14 0.6757(3) 0.2195(2) 0.4678(2) 0.0455(10) Uani d 1 . . O
O15 0.9384(3) 0.29417(19) 0.4121(2) 0.0358(9) Uani d 1 . . O
O16 0.9096(3) 0.22676(19) 0.3076(2) 0.0407(10) Uani d 1 . . O
O17 0.9538(3) 0.37481(18) 0.3504(2) 0.0376(9) Uani d 1 . . O
O18 0.9285(4) 0.3030(2) 0.2418(2) 0.0496(12) Uani d 1 . . O
O19 0.5921(4) 0.1639(2) 0.2331(3) 0.0495(12) Uani d 1 . . O
O20 0.4883(4) 0.0800(2) 0.2643(2) 0.0483(12) Uani d 1 . . O
O21 0.5894(5) 0.0095(2) 0.2533(2) 0.0574(15) Uani d 1 . . O
O22 0.7062(4) 0.1015(2) 0.2302(3) 0.0568(13) Uani d 1 . . O
O23 0.3416(3) 0.1640(2) 0.2616(2) 0.0436(10) Uani d 1 . . O
O24 0.4256(5) 0.1544(2) 0.1587(3) 0.0588(15) Uani d 1 . . O
O25 0.2111(5) 0.1729(4) 0.2028(3) 0.089(3) Uani d 1 . . O
O26 0.3015(7) 0.1468(3) 0.0926(3) 0.093(3) Uani d 1 . . O
O27 0.4953(3) 0.18690(18) 0.3448(2) 0.0391(9) Uani d 1 . . O
O28 0.4608(3) 0.25460(18) 0.2411(2) 0.0388(9) Uani d 1 . . O
O29 0.4877(3) 0.26495(17) 0.4111(2) 0.0362(9) Uani d 1 . . O
O30 0.4577(3) 0.33625(19) 0.3030(3) 0.0459(11) Uani d 1 . . O
O31 0.2877(3) 0.15321(19) 0.3939(2) 0.0382(9) Uani d 1 . . O
H31A 0.341196 0.136395 0.376369 0.057 Uiso d 1 . . H
H31B 0.251054 0.157421 0.351377 0.057 Uiso d 1 . . H
O32 0.8920(3) 0.4686(2) 0.0388(2) 0.0444(10) Uani d 1 . . O
H32A 0.910421 0.504086 0.06181 0.067 Uiso d 1 . . H
H32B 0.940784 0.459888 0.014129 0.067 Uiso d 1 . . H
O33 0.7677(5) 0.2013(3) 0.1678(4) 0.085(2) Uani d 1 . . O
H33A 0.715603 0.17913 0.171988 0.128 Uiso d 1 . . H
H33B 0.760888 0.240767 0.185975 0.128 Uiso d 1 . . H
O34 0.6200(3) 0.2602(2) 0.5811(3) 0.0489(11) Uani d 1 . . O
H34A 0.678(3) 0.250(4) 0.600(3) 0.073 Uiso d 1 . . H
H34B 0.623(6) 0.3022(10) 0.580(5) 0.073 Uiso d 1 . . H
O35 0.1035(3) 0.5380(2) 0.4605(3) 0.0560(13) Uani d 1 . . O
H35A 0.12423 0.574497 0.443398 0.084 Uiso d 1 . . H
H35B 0.043825 0.536521 0.439586 0.084 Uiso d 1 . . H
O36 0.6680(4) 0.2705(2) 0.2949(3) 0.0578(13) Uani d 1 . . O
H36A 0.706(6) 0.260(3) 0.333(3) 0.087 Uiso d 1 . . H
H36B 0.675271 0.234169 0.268312 0.087 Uiso d 1 . . H
O37 0.1531(7) 0.6554(5) 0.4324(6) 0.298(16) Uani d 1 . . O
H37A 0.168036 0.681443 0.394908 0.447 Uiso d 1 . . H
H37B 0.095761 0.666005 0.44259 0.447 Uiso d 1 . . H
O38 0.9468(4) 0.4858(3) 0.4138(3) 0.0606(14) Uani d 1 . . O
H38A 0.918036 0.522593 0.399463 0.091 Uiso d 1 . . H
H38B 0.92415 0.451694 0.387154 0.091 Uiso d 1 . . H
O39 0.8860(10) 0.6109(8) 0.4200(7) 0.122(7) Uani d 0.649(17) A 1 O
O40 0.9985(14) 0.6985(10) 0.4292(11) 0.076(6) Uiso d 0.351(17) A 2 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
Cr1 O11 . 1.949(5) ?
Cr1 O8 . 1.959(4) ?
Cr1 O12 . 1.966(4) ?
Cr1 O7 . 1.978(4) ?
Cr1 O15 . 1.991(4) ?
Cr1 O16 . 2.003(4) ?
Cr2 O19 . 1.949(6) ?
Cr2 O24 . 1.949(6) ?
Cr2 O20 . 1.958(5) ?
Cr2 O23 . 1.965(5) ?
Cr2 O27 . 1.999(4) ?
Cr2 O28 . 2.001(4) ?
Cu1 N2 . 1.934(5) ?
Cu1 O2 . 1.974(4) ?
Cu1 N3 . 2.007(5) ?
Cu1 N1 . 2.013(5) ?
Cu1 O3 . 2.246(4) ?
Cu2 N5 . 1.945(5) ?
Cu2 O18 . 2.010(5) ?
Cu2 N4 . 2.030(6) ?
Cu2 N6 . 2.041(6) ?
Cu2 O5 . 2.197(4) ?
Cu2 O17 . 2.416(4) ?
Cu3 N8 . 1.941(5) ?
Cu3 O29 . 2.023(4) ?
Cu3 N7 . 2.033(5) ?
Cu3 N9 . 2.036(5) ?
Cu3 O6 . 2.253(5) ?
Cu3 H6B . 2.0695(10) ?
C1 N1 . 1.356(8) ?
C1 C2 . 1.362(10) ?
C1 H1 . 0.93 ?
C2 C3 . 1.376(10) ?
C2 H2 . 0.93 ?
C3 C4 . 1.391(9) ?
C3 H3 . 0.93 ?
C4 C5 . 1.387(8) ?
C4 H4 . 0.93 ?
C5 N1 . 1.354(7) ?
C5 C6 . 1.474(8) ?
C6 N2 . 1.338(8) ?
C6 C7 . 1.392(8) ?
C7 C8 . 1.388(9) ?
C7 H7 . 0.93 ?
C8 C9 . 1.387(10) ?
C8 H8 . 0.93 ?
C9 C10 . 1.399(8) ?
C9 H9 . 0.93 ?
C10 N2 . 1.342(7) ?
C10 C11 . 1.487(8) ?
C11 N3 . 1.361(7) ?
C11 C12 . 1.401(8) ?
C12 C13 . 1.387(9) ?
C12 H12 . 0.93 ?
C13 C14 . 1.377(9) ?
C13 H13 . 0.93 ?
C14 C15 . 1.406(8) ?
C14 H14 . 0.93 ?
C15 N3 . 1.330(7) ?
C15 H15 . 0.93 ?
C16 N4 . 1.343(10) ?
C16 C17 . 1.396(12) ?
C16 H16 . 0.93 ?
C17 C18 . 1.368(14) ?
C17 H17 . 0.93 ?
C18 C19 . 1.374(15) ?
C18 H18 . 0.93 ?
C19 C20 . 1.397(12) ?
C19 H19 . 0.93 ?
C20 N4 . 1.352(9) ?
C20 C21 . 1.481(13) ?
C21 N5 . 1.338(11) ?
C21 C22 . 1.380(11) ?
C22 C23 . 1.375(16) ?
C22 H22 . 0.93 ?
C23 C24 . 1.353(15) ?
C23 H23 . 0.93 ?
C24 C25 . 1.413(11) ?
C24 H24 . 0.93 ?
C25 N5 . 1.333(11) ?
C25 C26 . 1.464(12) ?
C26 N6 . 1.363(9) ?
C26 C27 . 1.385(12) ?
C27 C28 . 1.357(13) ?
C27 H27 . 0.93 ?
C28 C29 . 1.392(13) ?
C28 H28 . 0.93 ?
C29 C30 . 1.383(13) ?
C29 H29 . 0.93 ?
C30 N6 . 1.338(10) ?
C30 H30 . 0.93 ?
C31 N7 . 1.346(8) ?
C31 C32 . 1.371(11) ?
C31 H31 . 0.93 ?
C32 C33 . 1.390(11) ?
C32 H32 . 0.93 ?
C33 C34 . 1.384(10) ?
C33 H33 . 0.93 ?
C34 C35 . 1.382(11) ?
C34 H34 . 0.93 ?
C35 N7 . 1.347(9) ?
C35 C36 . 1.487(9) ?
C36 N8 . 1.345(9) ?
C36 C37 . 1.391(9) ?
C37 C38 . 1.401(10) ?
C37 H37 . 0.93 ?
C38 C39 . 1.367(10) ?
C38 H38 . 0.93 ?
C39 C40 . 1.390(9) ?
C39 H39 . 0.93 ?
C40 N8 . 1.330(8) ?
C40 C41 . 1.484(10) ?
C41 N9 . 1.357(9) ?
C41 C42 . 1.392(10) ?
C42 C43 . 1.375(12) ?
C42 H42 . 0.93 ?
C43 C44 . 1.381(12) ?
C43 H43 . 0.93 ?
C44 C45 . 1.386(11) ?
C44 H44 . 0.93 ?
C45 N9 . 1.324(9) ?
C45 H45 . 0.93 ?
C46 O9 . 1.220(9) ?
C46 O7 . 1.288(8) ?
C46 C47 . 1.559(9) ?
C47 O10 . 1.224(8) ?
C47 O8 . 1.276(8) ?
C48 O13 . 1.232(9) ?
C48 O11 . 1.287(8) ?
C48 C49 . 1.544(8) ?
C49 O14 . 1.229(8) ?
C49 O12 . 1.290(8) ?
C50 O18 . 1.223(8) ?
C50 O16 . 1.266(8) ?
C50 C51 . 1.566(8) ?
C51 O17 . 1.225(8) ?
C51 O15 . 1.266(8) ?
C52 O22 . 1.216(10) ?
C52 O19 . 1.295(9) ?
C52 C53 . 1.556(11) ?
C53 O21 . 1.218(9) ?
C53 O20 . 1.277(10) ?
C54 O25 . 1.215(12) ?
C54 O23 . 1.290(9) ?
C54 C55 . 1.563(13) ?
C55 O26 . 1.224(11) ?
C55 O24 . 1.273(14) ?
C56 O30 . 1.214(8) ?
C56 O28 . 1.277(8) ?
C56 C57 . 1.545(8) ?
C57 O29 . 1.236(8) ?
C57 O27 . 1.276(7) ?
O1 H1A . 0.97(2) ?
O1 H1B . 0.97(2) ?
O2 H2A . 0.954(4) ?
O2 H2B . 0.944(4) ?
O3 H3A . 0.938(19) ?
O3 H3B . 0.941(8) ?
O5 H5A . 0.926(4) ?
O5 H5B . 0.940(4) ?
O6 H6A . 0.938(5) ?
O6 H6B . 0.953(5) ?
O31 H31A . 0.995(5) ?
O31 H31B . 0.993(4) ?
O32 H32A . 0.952(4) ?
O32 H32B . 0.959(5) ?
O33 H33A . 0.946(7) ?
O33 H33B . 0.969(8) ?
O34 H34A . 0.96(2) ?
O34 H34B . 0.94(2) ?
O35 H35A . 0.956(6) ?
O35 H35B . 0.966(5) ?
O36 H36A . 0.95(2) ?
O36 H36B . 0.992(6) ?
O37 H37A . 1.009(9) ?
O37 H37B . 0.947(10) ?
O38 H38A . 0.965(6) ?
O38 H38B . 0.981(5) ?

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
O11 Cr1 O8 90.6(2) . . ?
O11 Cr1 O12 83.10(18) . . ?
O8 Cr1 O12 92.37(19) . . ?
O11 Cr1 O7 93.88(19) . . ?
O8 Cr1 O7 82.85(18) . . ?
O12 Cr1 O7 174.33(19) . . ?
O11 Cr1 O15 91.80(18) . . ?
O8 Cr1 O15 175.37(19) . . ?
O12 Cr1 O15 91.85(19) . . ?
O7 Cr1 O15 93.04(19) . . ?
O11 Cr1 O16 172.15(19) . . ?
O8 Cr1 O16 95.77(19) . . ?
O12 Cr1 O16 92.04(19) . . ?
O7 Cr1 O16 91.5(2) . . ?
O15 Cr1 O16 82.18(17) . . ?
O19 Cr2 O24 93.3(3) . . ?
O19 Cr2 O20 82.5(2) . . ?
O24 Cr2 O20 92.7(2) . . ?
O19 Cr2 O23 175.6(2) . . ?
O24 Cr2 O23 82.7(3) . . ?
O20 Cr2 O23 95.9(2) . . ?
O19 Cr2 O27 94.2(2) . . ?
O24 Cr2 O27 170.3(2) . . ?
O20 Cr2 O27 94.42(19) . . ?
O23 Cr2 O27 90.0(2) . . ?
O19 Cr2 O28 92.9(2) . . ?
O24 Cr2 O28 91.5(2) . . ?
O20 Cr2 O28 174.0(2) . . ?
O23 Cr2 O28 89.01(19) . . ?
O27 Cr2 O28 82.01(18) . . ?
N2 Cu1 O2 160.21(19) . . ?
N2 Cu1 N3 81.0(2) . . ?
O2 Cu1 N3 101.51(18) . . ?
N2 Cu1 N1 79.9(2) . . ?
O2 Cu1 N1 97.47(19) . . ?
N3 Cu1 N1 160.6(2) . . ?
N2 Cu1 O3 111.03(18) . . ?
O2 Cu1 O3 88.51(16) . . ?
N3 Cu1 O3 93.65(18) . . ?
N1 Cu1 O3 90.59(18) . . ?
N5 Cu2 O18 170.7(2) . . ?
N5 Cu2 N4 80.5(3) . . ?
O18 Cu2 N4 99.2(3) . . ?
N5 Cu2 N6 79.7(3) . . ?
O18 Cu2 N6 99.4(2) . . ?
N4 Cu2 N6 159.5(3) . . ?
N5 Cu2 O5 102.2(2) . . ?
O18 Cu2 O5 87.16(18) . . ?
N4 Cu2 O5 94.2(2) . . ?
N6 Cu2 O5 95.4(2) . . ?
N5 Cu2 O17 94.58(19) . . ?
O18 Cu2 O17 76.09(17) . . ?
N4 Cu2 O17 86.63(19) . . ?
N6 Cu2 O17 89.42(19) . . ?
O5 Cu2 O17 163.12(16) . . ?
N8 Cu3 O29 172.7(2) . . ?
N8 Cu3 N7 79.6(2) . . ?
O29 Cu3 N7 98.8(2) . . ?
N8 Cu3 N9 79.9(2) . . ?
O29 Cu3 N9 101.5(2) . . ?
N7 Cu3 N9 159.5(2) . . ?
N8 Cu3 O6 103.1(2) . . ?
O29 Cu3 O6 83.97(18) . . ?
N7 Cu3 O6 91.6(2) . . ?
N9 Cu3 O6 93.6(2) . . ?
N8 Cu3 H6B 79.49(17) . . ?
O29 Cu3 H6B 107.26(13) . . ?
N7 Cu3 H6B 79.30(17) . . ?
N9 Cu3 H6B 97.50(16) . . ?
O6 Cu3 H6B 25.02(14) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 113.7(5) . . ?
C4 C5 C6 125.0(5) . . ?
N2 C6 C7 119.8(5) . . ?
N2 C6 C5 112.3(5) . . ?
C7 C6 C5 127.9(6) . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 120.4(5) . . ?
N2 C10 C11 112.3(5) . . ?
C9 C10 C11 127.3(5) . . ?
N3 C11 C12 121.9(6) . . ?
N3 C11 C10 114.4(5) . . ?
C12 C11 C10 123.7(5) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.5(5) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N4 C16 C17 121.2(8) . . ?
N4 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.1(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 121.0(9) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.9(8) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 120.0(8) . . ?
N4 C20 C21 115.1(7) . . ?
C19 C20 C21 124.9(7) . . ?
N5 C21 C22 119.4(9) . . ?
N5 C21 C20 112.6(6) . . ?
C22 C21 C20 127.9(9) . . ?
C23 C22 C21 118.6(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 121.8(8) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.3(10) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N5 C25 C24 118.8(9) . . ?
N5 C25 C26 114.0(6) . . ?
C24 C25 C26 127.2(9) . . ?
N6 C26 C27 121.7(7) . . ?
N6 C26 C25 113.7(7) . . ?
C27 C26 C25 124.5(7) . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 118.9(9) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.2(8) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N6 C30 C29 122.2(8) . . ?
N6 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N7 C31 C32 123.5(6) . . ?
N7 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 117.8(6) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 117.9(7) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
N7 C35 C34 123.0(6) . . ?
N7 C35 C36 113.7(6) . . ?
C34 C35 C36 123.3(6) . . ?
N8 C36 C37 121.1(6) . . ?
N8 C36 C35 112.5(6) . . ?
C37 C36 C35 126.3(6) . . ?
C36 C37 C38 116.6(6) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 H37 121.7 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 118.0(6) . . ?
C38 C39 H39 121 . . ?
C40 C39 H39 121 . . ?
N8 C40 C39 120.9(7) . . ?
N8 C40 C41 112.1(5) . . ?
C39 C40 C41 126.9(6) . . ?
N9 C41 C42 120.9(7) . . ?
N9 C41 C40 114.8(6) . . ?
C42 C41 C40 124.2(6) . . ?
C43 C42 C41 119.1(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 119.7(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 118.4(7) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N9 C45 C44 122.6(7) . . ?
N9 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
O9 C46 O7 126.4(6) . . ?
O9 C46 C47 120.1(6) . . ?
O7 C46 C47 113.4(6) . . ?
O10 C47 O8 124.6(6) . . ?
O10 C47 C46 121.0(6) . . ?
O8 C47 C46 114.4(5) . . ?
O13 C48 O11 125.9(6) . . ?
O13 C48 C49 119.7(6) . . ?
O11 C48 C49 114.4(6) . . ?
O14 C49 O12 124.9(6) . . ?
O14 C49 C48 121.3(6) . . ?
O12 C49 C48 113.8(5) . . ?
O18 C50 O16 125.7(6) . . ?
O18 C50 C51 119.8(6) . . ?
O16 C50 C51 114.5(5) . . ?
O17 C51 O15 127.2(6) . . ?
O17 C51 C50 117.9(5) . . ?
O15 C51 C50 114.9(5) . . ?
O22 C52 O19 125.6(7) . . ?
O22 C52 C53 121.6(6) . . ?
O19 C52 C53 112.7(7) . . ?
O21 C53 O20 126.8(8) . . ?
O21 C53 C52 119.4(8) . . ?
O20 C53 C52 113.8(6) . . ?
O25 C54 O23 125.7(8) . . ?
O25 C54 C55 121.9(8) . . ?
O23 C54 C55 112.4(8) . . ?
O26 C55 O24 125.5(11) . . ?
O26 C55 C54 120.2(11) . . ?
O24 C55 C54 114.3(7) . . ?
O30 C56 O28 127.0(6) . . ?
O30 C56 C57 119.0(6) . . ?
O28 C56 C57 113.9(5) . . ?
O29 C57 O27 124.8(6) . . ?
O29 C57 C56 119.1(5) . . ?
O27 C57 C56 116.1(5) . . ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Cu1 114.6(4) . . ?
C1 N1 Cu1 126.9(4) . . ?
C6 N2 C10 122.5(5) . . ?
C6 N2 Cu1 118.7(4) . . ?
C10 N2 Cu1 118.1(4) . . ?
C15 N3 C11 118.7(5) . . ?
C15 N3 Cu1 127.5(4) . . ?
C11 N3 Cu1 113.7(4) . . ?
C16 N4 C20 120.6(7) . . ?
C16 N4 Cu2 126.0(5) . . ?
C20 N4 Cu2 113.4(6) . . ?
C25 N5 C21 123.1(6) . . ?
C25 N5 Cu2 118.4(5) . . ?
C21 N5 Cu2 118.3(5) . . ?
C30 N6 C26 118.1(7) . . ?
C30 N6 Cu2 127.9(5) . . ?
C26 N6 Cu2 114.0(5) . . ?
C31 N7 C35 117.6(6) . . ?
C31 N7 Cu3 127.2(5) . . ?
C35 N7 Cu3 115.0(4) . . ?
C40 N8 C36 121.5(5) . . ?
C40 N8 Cu3 119.5(5) . . ?
C36 N8 Cu3 119.0(4) . . ?
C45 N9 C41 119.3(6) . . ?
C45 N9 Cu3 127.1(5) . . ?
C41 N9 Cu3 113.6(5) . . ?
H1A O1 H1B 101(4) . . ?
Cu1 O2 H2A 112.1(3) . . ?
Cu1 O2 H2B 99.9(3) . . ?
H2A O2 H2B 105.1(4) . . ?
Cu1 O3 H3A 143.6(14) . . ?
Cu1 O3 H3B 103(2) . . ?
H3A O3 H3B 107.9(19) . . ?
Cu2 O5 H5A 115.3(4) . . ?
Cu2 O5 H5B 112.5(3) . . ?
H5A O5 H5B 109.0(4) . . ?
Cu3 O6 H6A 173.0(5) . . ?
Cu3 O6 H6B 66.7(3) . . ?
H6A O6 H6B 106.3(5) . . ?
C46 O7 Cr1 114.0(4) . . ?
C47 O8 Cr1 114.0(4) . . ?
C48 O11 Cr1 114.4(4) . . ?
C49 O12 Cr1 114.0(4) . . ?
C51 O15 Cr1 114.2(4) . . ?
C50 O16 Cr1 114.1(4) . . ?
C51 O17 Cu2 106.9(4) . . ?
C50 O18 Cu2 119.3(4) . . ?
C52 O19 Cr2 115.5(5) . . ?
C53 O20 Cr2 115.2(5) . . ?
C54 O23 Cr2 114.5(5) . . ?
C55 O24 Cr2 115.0(5) . . ?
C57 O27 Cr2 113.0(4) . . ?
C56 O28 Cr2 114.3(4) . . ?
C57 O29 Cu3 120.0(4) . . ?
H31A O31 H31B 97.2(4) . . ?
H32A O32 H32B 103.2(4) . . ?
H33A O33 H33B 108.7(8) . . ?
H34A O34 H34B 102(4) . . ?
H35A O35 H35B 101.2(5) . . ?
H36A O36 H36B 98(4) . . ?
H37A O37 H37B 107.9(10) . . ?
H38A O38 H38B 111.7(6) . . ?

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
N1 C1 C2 C3 0.7(11) . . . . ?
C1 C2 C3 C4 -1.7(10) . . . . ?
C2 C3 C4 C5 2.0(10) . . . . ?
C3 C4 C5 N1 -1.4(9) . . . . ?
C3 C4 C5 C6 178.4(6) . . . . ?
N1 C5 C6 N2 9.2(7) . . . . ?
C4 C5 C6 N2 -170.6(5) . . . . ?
N1 C5 C6 C7 -172.2(5) . . . . ?
C4 C5 C6 C7 8.0(9) . . . . ?
N2 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 C8 -178.7(5) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C10 -2.2(9) . . . . ?
C8 C9 C10 N2 3.5(8) . . . . ?
C8 C9 C10 C11 -176.5(5) . . . . ?
N2 C10 C11 N3 -2.6(6) . . . . ?
C9 C10 C11 N3 177.5(5) . . . . ?
N2 C10 C11 C12 178.0(5) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
N3 C11 C12 C13 1.9(8) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C12 C13 C14 C15 -1.3(9) . . . . ?
C13 C14 C15 N3 2.5(9) . . . . ?
N4 C16 C17 C18 2.8(10) . . . . ?
C16 C17 C18 C19 -1.9(11) . . . . ?
C17 C18 C19 C20 -0.5(11) . . . . ?
C18 C19 C20 N4 2.0(10) . . . . ?
C18 C19 C20 C21 -176.0(6) . . . . ?
N4 C20 C21 N5 1.4(8) . . . . ?
C19 C20 C21 N5 179.5(6) . . . . ?
N4 C20 C21 C22 -176.6(7) . . . . ?
C19 C20 C21 C22 1.4(11) . . . . ?
N5 C21 C22 C23 -3.1(11) . . . . ?
C20 C21 C22 C23 174.9(7) . . . . ?
C21 C22 C23 C24 2.1(13) . . . . ?
C22 C23 C24 C25 -1.2(13) . . . . ?
C23 C24 C25 N5 1.3(11) . . . . ?
C23 C24 C25 C26 -178.4(7) . . . . ?
N5 C25 C26 N6 -2.3(8) . . . . ?
C24 C25 C26 N6 177.4(7) . . . . ?
N5 C25 C26 C27 179.0(6) . . . . ?
C24 C25 C26 C27 -1.3(11) . . . . ?
N6 C26 C27 C28 -1.2(11) . . . . ?
C25 C26 C27 C28 177.4(7) . . . . ?
C26 C27 C28 C29 0.6(12) . . . . ?
C27 C28 C29 C30 0.8(13) . . . . ?
C28 C29 C30 N6 -1.8(12) . . . . ?
N7 C31 C32 C33 -1.5(11) . . . . ?
C31 C32 C33 C34 1.7(11) . . . . ?
C32 C33 C34 C35 -0.5(11) . . . . ?
C33 C34 C35 N7 -1.0(10) . . . . ?
C33 C34 C35 C36 179.3(6) . . . . ?
N7 C35 C36 N8 -3.2(8) . . . . ?
C34 C35 C36 N8 176.5(6) . . . . ?
N7 C35 C36 C37 176.0(6) . . . . ?
C34 C35 C36 C37 -4.3(11) . . . . ?
N8 C36 C37 C38 0.1(9) . . . . ?
C35 C36 C37 C38 -179.1(6) . . . . ?
C36 C37 C38 C39 -0.2(9) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C38 C39 C40 N8 1.2(9) . . . . ?
C38 C39 C40 C41 -178.2(6) . . . . ?
N8 C40 C41 N9 -0.2(8) . . . . ?
C39 C40 C41 N9 179.2(6) . . . . ?
N8 C40 C41 C42 -179.4(6) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
N9 C41 C42 C43 -1.4(10) . . . . ?
C40 C41 C42 C43 177.8(6) . . . . ?
C41 C42 C43 C44 -0.4(11) . . . . ?
C42 C43 C44 C45 1.5(11) . . . . ?
C43 C44 C45 N9 -1.0(12) . . . . ?
O9 C46 C47 O10 8.9(10) . . . . ?
O7 C46 C47 O10 -170.8(6) . . . . ?
O9 C46 C47 O8 -172.5(6) . . . . ?
O7 C46 C47 O8 7.8(8) . . . . ?
O13 C48 C49 O14 0.6(9) . . . . ?
O11 C48 C49 O14 -179.4(6) . . . . ?
O13 C48 C49 O12 -179.8(5) . . . . ?
O11 C48 C49 O12 0.2(8) . . . . ?
O18 C50 C51 O17 0.8(9) . . . . ?
O16 C50 C51 O17 -178.6(6) . . . . ?
O18 C50 C51 O15 -177.7(6) . . . . ?
O16 C50 C51 O15 2.9(8) . . . . ?
O22 C52 C53 O21 -4.9(10) . . . . ?
O19 C52 C53 O21 175.2(6) . . . . ?
O22 C52 C53 O20 173.8(6) . . . . ?
O19 C52 C53 O20 -6.0(8) . . . . ?
O25 C54 C55 O26 -9.3(12) . . . . ?
O23 C54 C55 O26 170.6(7) . . . . ?
O25 C54 C55 O24 171.9(8) . . . . ?
O23 C54 C55 O24 -8.2(9) . . . . ?
O30 C56 C57 O29 2.5(9) . . . . ?
O28 C56 C57 O29 -176.1(6) . . . . ?
O30 C56 C57 O27 -179.2(6) . . . . ?
O28 C56 C57 O27 2.2(8) . . . . ?
C4 C5 N1 C1 0.4(8) . . . . ?
C6 C5 N1 C1 -179.4(5) . . . . ?
C4 C5 N1 Cu1 175.2(4) . . . . ?
C6 C5 N1 Cu1 -4.6(6) . . . . ?
C2 C1 N1 C5 0.0(10) . . . . ?
C2 C1 N1 Cu1 -174.1(5) . . . . ?
C7 C6 N2 C10 1.5(8) . . . . ?
C5 C6 N2 C10 -179.7(5) . . . . ?
C7 C6 N2 Cu1 171.4(4) . . . . ?
C5 C6 N2 Cu1 -9.9(6) . . . . ?
C9 C10 N2 C6 -3.3(8) . . . . ?
C11 C10 N2 C6 176.7(5) . . . . ?
C9 C10 N2 Cu1 -173.2(4) . . . . ?
C11 C10 N2 Cu1 6.9(6) . . . . ?
C14 C15 N3 C11 -1.4(8) . . . . ?
C14 C15 N3 Cu1 -178.8(4) . . . . ?
C12 C11 N3 C15 -0.9(8) . . . . ?
C10 C11 N3 C15 179.7(5) . . . . ?
C12 C11 N3 Cu1 176.9(4) . . . . ?
C10 C11 N3 Cu1 -2.6(5) . . . . ?
C17 C16 N4 C20 -1.3(10) . . . . ?
C17 C16 N4 Cu2 178.7(5) . . . . ?
C19 C20 N4 C16 -1.1(10) . . . . ?
C21 C20 N4 C16 177.0(6) . . . . ?
C19 C20 N4 Cu2 178.9(5) . . . . ?
C21 C20 N4 Cu2 -2.9(7) . . . . ?
C24 C25 N5 C21 -2.5(10) . . . . ?
C26 C25 N5 C21 177.3(6) . . . . ?
C24 C25 N5 Cu2 -178.2(5) . . . . ?
C26 C25 N5 Cu2 1.5(7) . . . . ?
C22 C21 N5 C25 3.4(10) . . . . ?
C20 C21 N5 C25 -174.9(6) . . . . ?
C22 C21 N5 Cu2 179.2(5) . . . . ?
C20 C21 N5 Cu2 0.9(7) . . . . ?
C29 C30 N6 C26 1.2(10) . . . . ?
C29 C30 N6 Cu2 -179.3(6) . . . . ?
C27 C26 N6 C30 0.3(9) . . . . ?
C25 C26 N6 C30 -178.4(6) . . . . ?
C27 C26 N6 Cu2 -179.2(5) . . . . ?
C25 C26 N6 Cu2 2.0(7) . . . . ?
C32 C31 N7 C35 0.1(11) . . . . ?
C32 C31 N7 Cu3 175.0(5) . . . . ?
C34 C35 N7 C31 1.2(10) . . . . ?
C36 C35 N7 C31 -179.1(6) . . . . ?
C34 C35 N7 Cu3 -174.3(5) . . . . ?
C36 C35 N7 Cu3 5.4(7) . . . . ?
C39 C40 N8 C36 -1.3(9) . . . . ?
C41 C40 N8 C36 178.2(5) . . . . ?
C39 C40 N8 Cu3 179.3(5) . . . . ?
C41 C40 N8 Cu3 -1.2(7) . . . . ?
C37 C36 N8 C40 0.6(9) . . . . ?
C35 C36 N8 C40 179.9(5) . . . . ?
C37 C36 N8 Cu3 -179.9(5) . . . . ?
C35 C36 N8 Cu3 -0.6(7) . . . . ?
C44 C45 N9 C41 -0.6(11) . . . . ?
C44 C45 N9 Cu3 -179.3(5) . . . . ?
C42 C41 N9 C45 1.9(9) . . . . ?
C40 C41 N9 C45 -177.4(6) . . . . ?
C42 C41 N9 Cu3 -179.3(5) . . . . ?
C40 C41 N9 Cu3 1.5(7) . . . . ?
O9 C46 O7 Cr1 -178.9(5) . . . . ?
C47 C46 O7 Cr1 0.7(6) . . . . ?
O10 C47 O8 Cr1 166.2(6) . . . . ?
C46 C47 O8 Cr1 -12.3(7) . . . . ?
O13 C48 O11 Cr1 175.7(5) . . . . ?
C49 C48 O11 Cr1 -4.3(6) . . . . ?
O14 C49 O12 Cr1 -176.5(5) . . . . ?
C48 C49 O12 Cr1 3.9(6) . . . . ?
O17 C51 O15 Cr1 178.9(5) . . . . ?
C50 C51 O15 Cr1 -2.7(7) . . . . ?
O18 C50 O16 Cr1 179.2(6) . . . . ?
C51 C50 O16 Cr1 -1.5(7) . . . . ?
O15 C51 O17 Cu2 177.5(5) . . . . ?
C50 C51 O17 Cu2 -0.9(6) . . . . ?
O16 C50 O18 Cu2 179.2(5) . . . . ?
C51 C50 O18 Cu2 -0.1(9) . . . . ?
O22 C52 O19 Cr2 -177.5(6) . . . . ?
C53 C52 O19 Cr2 2.3(7) . . . . ?
O21 C53 O20 Cr2 -174.6(6) . . . . ?
C52 C53 O20 Cr2 6.8(7) . . . . ?
O25 C54 O23 Cr2 -168.8(7) . . . . ?
C55 C54 O23 Cr2 11.4(7) . . . . ?
O26 C55 O24 Cr2 -177.9(7) . . . . ?
C54 C55 O24 Cr2 0.8(8) . . . . ?
O29 C57 O27 Cr2 170.8(5) . . . . ?
C56 C57 O27 Cr2 -7.4(7) . . . . ?
O30 C56 O28 Cr2 -174.2(6) . . . . ?
C57 C56 O28 Cr2 4.3(7) . . . . ?
O27 C57 O29 Cu3 -173.9(5) . . . . ?
C56 C57 O29 Cu3 4.2(7) . . . . ?



# 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

# start Validation Reply Form
_vrf_PLAT417_lidija_p100_zeleni  
;
PROBLEM: Short Inter D-H..H-D       H3B      ..H31A     .       2.08 Ang.  
RESPONSE: Hydrogen bonding network is incomplete due to disorder of
solvent water molecules. The distance is comparable to the sum of van der
Waals radii for H and is therefore no problem.
;
_vrf_PLAT417_lidija_p100_zeleni_2 
;
PROBLEM: Short Inter D-H..H-D       H33B ..H34A . 2.08 Ang.
RESPONSE: Hydrogen bonding network is incomplete due to disorder of
solvent water molecules. The distance is comparable to the sum of van der
Waals radii for H and is therefore no problem.
;
_vrf_PLAT417_lidija_p100_zeleni_3 
;
PROBLEM: Short Inter D-H..H-D       H35A ..H37B . 2.09 Ang. 
RESPONSE: Hydrogen bonding network is incomplete due to disorder of
solvent water molecules. The distance is comparable to the sum of van der
Waals radii for H and is therefore no problem.
;
_vrf_PLAT417_lidija_p100_zeleni_4 
;
PROBLEM: Short Inter D-H..H-D       H35B ..H38A . 2.03 Ang.
RESPONSE: Hydrogen bonding network is incomplete due to disorder of
solvent water molecules. The distance is comparable to the sum of van der
Waals radii for H and is therefore no problem.
;
_vrf_PLAT420_lidija_p100_zeleni  
;
PROBLEM: D-H Bond Without Acceptor  O33      --H33B     .     Please Check 
RESPONSE: Hydrogen bonding network is incomplete due to disorder of
solvent water molecules.
;
# end Validation Reply Form
