# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Zn2Cr2_(5)
_database_code_depnum_ccdc_archive 'CCDC 1542036'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H26 Cr N6 O12 Zn'
_chemical_formula_weight         912.05

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.415(5)
_cell_length_b                   13.771(5)
_cell_length_c                   13.822(5)
_cell_angle_alpha                64.436(5)
_cell_angle_beta                 84.222(5)
_cell_angle_gamma                81.314(5)
_cell_volume                     1936.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7903
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      75.93

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.717
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92213
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_reflns_number            19567
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         75.926
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7904
_reflns_number_gt                7159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+0.1720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7904
_refine_ls_number_parameters     565
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C22 C 0.6464(4) 0.5777(3) 0.7555(3) 0.0845(11) Uani 1 1 d . . . . .
H22 H 0.718404 0.597106 0.719331 0.101 Uiso 1 1 calc R U . . .
C21 C 0.6463(6) 0.4822(4) 0.8510(4) 0.1116(19) Uani 1 1 d . . . . .
H21 H 0.717257 0.439296 0.876925 0.134 Uiso 1 1 calc R U . . .
C20 C 0.5454(7) 0.4537(3) 0.9037(3) 0.115(2) Uani 1 1 d . . . . .
H20 H 0.546239 0.390974 0.967372 0.138 Uiso 1 1 calc R U . . .
C19 C 0.4342(5) 0.5170(3) 0.8652(3) 0.0892(13) Uani 1 1 d . . . . .
C18 C 0.3238(8) 0.4907(4) 0.9149(4) 0.122(2) Uani 1 1 d . . . . .
H18 H 0.319216 0.426530 0.976566 0.146 Uiso 1 1 calc R U . . .
C17 C 0.2226(7) 0.5571(6) 0.8748(5) 0.121(2) Uani 1 1 d . . . . .
H17 H 0.150010 0.538235 0.909914 0.146 Uiso 1 1 calc R U . . .
C16 C 0.2266(4) 0.6561(4) 0.7789(3) 0.0888(11) Uani 1 1 d . . . . .
C15 C 0.1259(4) 0.7309(6) 0.7324(5) 0.116(2) Uani 1 1 d . . . . .
H15 H 0.051198 0.718390 0.765532 0.140 Uiso 1 1 calc R U . . .
C14 C 0.1385(4) 0.8196(5) 0.6411(5) 0.1065(16) Uani 1 1 d . . . . .
H14 H 0.072971 0.869508 0.611239 0.128 Uiso 1 1 calc R U . . .
C13 C 0.2507(3) 0.8365(4) 0.5908(4) 0.0824(9) Uani 1 1 d . . . . .
H13 H 0.257687 0.897421 0.526334 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3366(3) 0.6807(3) 0.7256(2) 0.0647(7) Uani 1 1 d . . . . .
C23 C 0.4422(3) 0.6120(2) 0.7695(2) 0.0655(7) Uani 1 1 d . . . . .
C10 C 0.4138(4) 0.6688(3) 0.4464(3) 0.0756(9) Uani 1 1 d . . . . .
H10 H 0.340886 0.688609 0.473661 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4167(6) 0.6139(3) 0.3815(4) 0.0959(14) Uani 1 1 d . . . . .
H9 H 0.347084 0.596492 0.366474 0.115 Uiso 1 1 calc R U . . .
C8 C 0.5230(6) 0.5864(3) 0.3407(4) 0.1034(17) Uani 1 1 d . . . . .
H8 H 0.526024 0.549901 0.297289 0.124 Uiso 1 1 calc R U . . .
C7 C 0.6274(5) 0.6120(3) 0.3628(3) 0.0904(13) Uani 1 1 d . . . . .
C6 C 0.7424(8) 0.5905(5) 0.3194(5) 0.127(2) Uani 1 1 d . . . . .
H6 H 0.749760 0.556063 0.273811 0.152 Uiso 1 1 calc R U . . .
C5 C 0.8395(7) 0.6186(6) 0.3426(6) 0.133(2) Uani 1 1 d . . . . .
H5 H 0.913130 0.601761 0.314448 0.159 Uiso 1 1 calc R U . . .
C4 C 0.8315(5) 0.6739(5) 0.4100(4) 0.1007(14) Uani 1 1 d . . . . .
C3 C 0.9297(5) 0.7128(7) 0.4309(6) 0.136(2) Uani 1 1 d . . . . .
H3 H 1.005429 0.697208 0.405462 0.163 Uiso 1 1 calc R U . . .
C2 C 0.9127(5) 0.7722(7) 0.4877(6) 0.124(2) Uani 1 1 d . . . . .
H2 H 0.976560 0.799409 0.500108 0.149 Uiso 1 1 calc R U . . .
C1 C 0.7993(4) 0.7934(4) 0.5285(4) 0.0932(12) Uani 1 1 d . . . . .
H1 H 0.789537 0.833642 0.568788 0.112 Uiso 1 1 calc R U . . .
C12 C 0.7219(3) 0.6987(3) 0.4521(3) 0.0703(7) Uani 1 1 d . . . . .
C11 C 0.6169(3) 0.6667(2) 0.4298(2) 0.0657(7) Uani 1 1 d . . . . .
C34 C 0.8659(3) 0.9199(3) 0.1146(3) 0.0709(7) Uani 1 1 d . . . . .
H34 H 0.946034 0.925809 0.096409 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8155(4) 0.9405(3) 0.2017(3) 0.0826(10) Uani 1 1 d . . . . .
H33 H 0.861688 0.962271 0.238788 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7009(4) 0.9290(3) 0.2321(2) 0.0761(9) Uani 1 1 d . . . . .
H32 H 0.668480 0.940698 0.291120 0.091 Uiso 1 1 calc R U . . .
C31 C 0.6298(3) 0.8988(2) 0.1736(2) 0.0618(7) Uani 1 1 d . . . . .
C30 C 0.5061(3) 0.8883(2) 0.1969(2) 0.0684(8) Uani 1 1 d . . . . .
H30 H 0.469359 0.897595 0.255982 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4421(3) 0.8652(2) 0.1343(3) 0.0683(8) Uani 1 1 d . . . . .
H29 H 0.362002 0.858177 0.151507 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4957(2) 0.8511(2) 0.0405(2) 0.0575(6) Uani 1 1 d . . . . .
C27 C 0.4336(3) 0.8329(2) -0.0315(3) 0.0667(7) Uani 1 1 d . . . . .
H27 H 0.352976 0.826169 -0.019394 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4921(3) 0.8251(2) -0.1194(3) 0.0657(7) Uani 1 1 d . . . . .
H26 H 0.451357 0.812968 -0.167409 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6132(3) 0.8353(2) -0.1374(2) 0.0585(6) Uani 1 1 d . . . . .
H25 H 0.652123 0.829958 -0.197621 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6167(2) 0.86063(18) 0.0178(2) 0.0501(5) Uani 1 1 d . . . . .
C35 C 0.6849(2) 0.88331(18) 0.0855(2) 0.0529(5) Uani 1 1 d . . . . .
C37 C 0.5230(3) 0.9903(2) 0.55517(19) 0.0527(5) Uani 1 1 d . . . . .
C40 C 1.0748(3) 0.7698(3) -0.0039(3) 0.0696(7) Uani 1 1 d . . . . .
C41 C 0.9944(3) 0.6777(3) 0.0348(3) 0.0717(8) Uani 1 1 d . . . . .
C38 C 0.8650(3) 0.9574(3) -0.3019(2) 0.0629(6) Uani 1 1 d . . . . .
C39 C 0.8370(3) 1.0535(2) -0.2700(3) 0.0632(7) Uani 1 1 d . . . . .
N4 N 0.5474(3) 0.64113(18) 0.7153(2) 0.0627(6) Uani 1 1 d . . . . .
N3 N 0.3483(2) 0.7693(2) 0.6312(2) 0.0618(5) Uani 1 1 d . . . . .
N2 N 0.5114(3) 0.69374(17) 0.47066(19) 0.0602(5) Uani 1 1 d . . . . .
N1 N 0.7054(3) 0.7579(2) 0.5112(2) 0.0667(6) Uani 1 1 d . . . . .
N6 N 0.8021(2) 0.89218(18) 0.05762(18) 0.0555(5) Uani 1 1 d . . . . .
N5 N 0.67415(19) 0.85252(17) -0.07052(18) 0.0506(4) Uani 1 1 d . . . . .
O1 O 0.5540(2) 0.89477(14) 0.61836(15) 0.0612(5) Uani 1 1 d . . . . .
O2 O 0.4759(2) 0.92775(15) 0.42833(15) 0.0625(5) Uani 1 1 d . . . . .
O7 O 1.02177(18) 0.86413(18) -0.06144(19) 0.0660(5) Uani 1 1 d . . . . .
O10 O 0.88756(18) 0.71118(16) 0.00173(19) 0.0638(5) Uani 1 1 d . . . . .
O9 O 1.0324(3) 0.5866(2) 0.0884(4) 0.1164(13) Uani 1 1 d . . . . .
O8 O 1.1759(2) 0.7512(3) 0.0219(3) 0.1059(11) Uani 1 1 d . . . . .
O3 O 0.87473(19) 0.86375(17) -0.22040(17) 0.0629(5) Uani 1 1 d . . . . .
O6 O 0.8311(2) 1.02500(16) -0.16779(17) 0.0630(5) Uani 1 1 d . . . . .
O4 O 0.8753(3) 0.9714(3) -0.3947(2) 0.0864(7) Uani 1 1 d . . . . .
O5 O 0.8254(3) 1.1463(2) -0.3377(2) 0.0903(8) Uani 1 1 d . . . . .
O12A O 0.8498(9) 0.6316(6) 0.8272(10) 0.188(4) Uani 0.7 1 d . . P . .
O12B O 0.890(4) 0.500(3) 0.660(4) 0.59(6) Uani 0.3 1 d . . P . .
Cr1 Cr 0.85364(3) 0.86790(3) -0.08011(3) 0.05081(15) Uani 1 1 d . . . . .
Zn1 Zn 0.52513(3) 0.78116(2) 0.56395(3) 0.05477(14) Uani 1 1 d . . . . .
O11 O 0.1631(6) 0.6972(6) 0.2517(5) 0.1507(18) Uani 1 1 d D . . . .
H11B H 0.174(9) 0.695(10) 0.190(5) 0.226 Uiso 1 1 d D U . . .
H11A H 0.222(7) 0.720(9) 0.268(8) 0.226 Uiso 1 1 d D U . . .


_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
C22 N4 1.326(5) . ?
C22 C21 1.405(6) . ?
C21 C20 1.316(9) . ?
C20 C19 1.434(8) . ?
C19 C18 1.392(9) . ?
C19 C23 1.410(4) . ?
C18 C17 1.360(10) . ?
C17 C16 1.437(8) . ?
C16 C24 1.400(5) . ?
C16 C15 1.420(8) . ?
C15 C14 1.339(9) . ?
C14 C13 1.396(7) . ?
C13 N3 1.333(4) . ?
C24 N3 1.361(4) . ?
C24 C23 1.423(5) . ?
C23 N4 1.368(5) . ?
C10 N2 1.328(5) . ?
C10 C9 1.397(6) . ?
C9 C8 1.357(8) . ?
C8 C7 1.390(8) . ?
C7 C11 1.411(4) . ?
C7 C6 1.431(9) . ?
C6 C5 1.338(10) . ?
C5 C4 1.425(8) . ?
C4 C12 1.384(6) . ?
C4 C3 1.417(9) . ?
C3 C2 1.341(10) . ?
C2 C1 1.400(7) . ?
C1 N1 1.325(5) . ?
C12 N1 1.365(4) . ?
C12 C11 1.442(5) . ?
C11 N2 1.348(5) . ?
C34 N6 1.325(4) . ?
C34 C33 1.403(5) . ?
C33 C32 1.344(6) . ?
C32 C31 1.417(5) . ?
C31 C35 1.398(4) . ?
C31 C30 1.431(5) . ?
C30 C29 1.348(5) . ?
C29 C28 1.455(4) . ?
C28 C36 1.399(4) . ?
C28 C27 1.402(5) . ?
C27 C26 1.364(5) . ?
C26 C25 1.398(4) . ?
C25 N5 1.327(4) . ?
C36 N5 1.366(3) . ?
C36 C35 1.433(4) . ?
C35 N6 1.363(4) . ?
C37 O1 1.245(3) . ?
C37 O2 1.246(3) 2_676 ?
C37 C37 1.563(5) 2_676 ?
C40 O8 1.199(4) . ?
C40 O7 1.286(4) . ?
C40 C41 1.550(5) . ?
C41 O9 1.188(4) . ?
C41 O10 1.292(4) . ?
C38 O4 1.209(4) . ?
C38 O3 1.293(4) . ?
C38 C39 1.547(5) . ?
C39 O5 1.213(4) . ?
C39 O6 1.290(4) . ?
N4 Zn1 2.153(2) . ?
N3 Zn1 2.135(3) . ?
N2 Zn1 2.139(2) . ?
N1 Zn1 2.137(3) . ?
N6 Cr1 2.085(2) . ?
N5 Cr1 2.077(2) . ?
O1 Zn1 2.0839(19) . ?
O2 Zn1 2.123(2) . ?
O7 Cr1 1.952(2) . ?
O10 Cr1 1.954(2) . ?
O3 Cr1 1.954(2) . ?
O6 Cr1 1.961(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C22 C21 122.2(5) . . ?
C20 C21 C22 119.8(5) . . ?
C21 C20 C19 121.6(4) . . ?
C18 C19 C23 120.1(5) . . ?
C18 C19 C20 124.9(5) . . ?
C23 C19 C20 115.0(5) . . ?
C17 C18 C19 121.2(4) . . ?
C18 C17 C16 120.7(5) . . ?
C24 C16 C15 117.0(4) . . ?
C24 C16 C17 118.5(5) . . ?
C15 C16 C17 124.5(5) . . ?
C14 C15 C16 120.0(4) . . ?
C15 C14 C13 119.5(5) . . ?
N3 C13 C14 122.9(4) . . ?
N3 C24 C16 122.6(4) . . ?
N3 C24 C23 117.1(3) . . ?
C16 C24 C23 120.3(3) . . ?
N4 C23 C19 123.0(4) . . ?
N4 C23 C24 117.8(3) . . ?
C19 C23 C24 119.2(4) . . ?
N2 C10 C9 122.3(4) . . ?
C8 C9 C10 118.7(4) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C7 C11 116.7(4) . . ?
C8 C7 C6 124.7(4) . . ?
C11 C7 C6 118.6(5) . . ?
C5 C6 C7 121.8(4) . . ?
C6 C5 C4 120.8(5) . . ?
C12 C4 C3 116.9(5) . . ?
C12 C4 C5 119.6(6) . . ?
C3 C4 C5 123.3(6) . . ?
C2 C3 C4 119.5(5) . . ?
C3 C2 C1 120.4(6) . . ?
N1 C1 C2 121.9(5) . . ?
N1 C12 C4 123.3(4) . . ?
N1 C12 C11 116.4(3) . . ?
C4 C12 C11 120.2(4) . . ?
N2 C11 C7 122.3(4) . . ?
N2 C11 C12 118.6(3) . . ?
C7 C11 C12 119.0(4) . . ?
N6 C34 C33 121.6(3) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C32 C31 119.7(3) . . ?
C35 C31 C32 116.7(3) . . ?
C35 C31 C30 119.2(3) . . ?
C32 C31 C30 124.0(3) . . ?
C29 C30 C31 121.0(3) . . ?
C30 C29 C28 121.4(3) . . ?
C36 C28 C27 117.5(3) . . ?
C36 C28 C29 117.9(3) . . ?
C27 C28 C29 124.6(3) . . ?
C26 C27 C28 119.7(3) . . ?
C27 C26 C25 120.0(3) . . ?
N5 C25 C26 121.6(3) . . ?
N5 C36 C28 122.2(3) . . ?
N5 C36 C35 117.1(2) . . ?
C28 C36 C35 120.6(3) . . ?
N6 C35 C31 122.9(3) . . ?
N6 C35 C36 117.1(2) . . ?
C31 C35 C36 119.9(3) . . ?
O1 C37 O2 126.3(2) . 2_676 ?
O1 C37 C37 117.0(3) . 2_676 ?
O2 C37 C37 116.6(3) 2_676 2_676 ?
O8 C40 O7 125.3(3) . . ?
O8 C40 C41 120.9(3) . . ?
O7 C40 C41 113.8(3) . . ?
O9 C41 O10 125.9(4) . . ?
O9 C41 C40 120.7(3) . . ?
O10 C41 C40 113.3(3) . . ?
O4 C38 O3 124.9(3) . . ?
O4 C38 C39 121.7(3) . . ?
O3 C38 C39 113.4(3) . . ?
O5 C39 O6 124.9(3) . . ?
O5 C39 C38 121.0(3) . . ?
O6 C39 C38 114.1(2) . . ?
C22 N4 C23 118.3(3) . . ?
C22 N4 Zn1 128.4(3) . . ?
C23 N4 Zn1 113.0(2) . . ?
C13 N3 C24 117.8(3) . . ?
C13 N3 Zn1 127.8(3) . . ?
C24 N3 Zn1 114.3(2) . . ?
C10 N2 C11 118.9(3) . . ?
C10 N2 Zn1 127.9(3) . . ?
C11 N2 Zn1 113.1(2) . . ?
C1 N1 C12 118.0(3) . . ?
C1 N1 Zn1 128.4(3) . . ?
C12 N1 Zn1 113.6(2) . . ?
C34 N6 C35 118.6(3) . . ?
C34 N6 Cr1 128.6(2) . . ?
C35 N6 Cr1 112.75(18) . . ?
C25 N5 C36 119.1(2) . . ?
C25 N5 Cr1 128.09(19) . . ?
C36 N5 Cr1 112.85(18) . . ?
C37 O1 Zn1 113.86(16) . . ?
C37 O2 Zn1 112.72(17) 2_676 . ?
C40 O7 Cr1 115.0(2) . . ?
C41 O10 Cr1 115.0(2) . . ?
C38 O3 Cr1 115.16(19) . . ?
C39 O6 Cr1 114.62(19) . . ?
O7 Cr1 O10 82.75(9) . . ?
O7 Cr1 O3 95.80(10) . . ?
O10 Cr1 O3 94.94(10) . . ?
O7 Cr1 O6 93.93(10) . . ?
O10 Cr1 O6 175.75(9) . . ?
O3 Cr1 O6 82.72(9) . . ?
O7 Cr1 N5 169.54(9) . . ?
O10 Cr1 N5 89.80(9) . . ?
O3 Cr1 N5 92.13(9) . . ?
O6 Cr1 N5 93.83(9) . . ?
O7 Cr1 N6 92.91(10) . . ?
O10 Cr1 N6 92.64(10) . . ?
O3 Cr1 N6 169.11(9) . . ?
O6 Cr1 N6 90.18(9) . . ?
N5 Cr1 N6 80.07(9) . . ?
O1 Zn1 O2 79.38(8) . . ?
O1 Zn1 N3 93.27(10) . . ?
O2 Zn1 N3 93.39(10) . . ?
O1 Zn1 N1 94.71(10) . . ?
O2 Zn1 N1 96.38(10) . . ?
N3 Zn1 N1 168.37(10) . . ?
O1 Zn1 N2 165.63(9) . . ?
O2 Zn1 N2 88.96(8) . . ?
N3 Zn1 N2 95.79(11) . . ?
N1 Zn1 N2 78.14(11) . . ?
O1 Zn1 N4 96.66(9) . . ?
O2 Zn1 N4 169.81(10) . . ?
N3 Zn1 N4 77.39(11) . . ?
N1 Zn1 N4 93.28(11) . . ?
N2 Zn1 N4 96.19(9) . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.084


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Cu2Cr2_(4)
_database_code_depnum_ccdc_archive 'CCDC 1542035'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Cu2Cr2_4            
;
PROBLEM: Short Inter D...A Contact  O9     ..  O12A    ..       2.84 Ang.  
RESPONSE: This alert is due to missing (not determined) hydrogen
atoms on water molecule O12 disordered in two positions A and B.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H26 Cr Cu N6 O12'
_chemical_formula_weight         910.22

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.339(5)
_cell_length_b                   13.768(5)
_cell_length_c                   13.798(5)
_cell_angle_alpha                64.836(5)
_cell_angle_beta                 81.609(5)
_cell_angle_gamma                84.421(5)
_cell_volume                     1927.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7945
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      76.31

_exptl_crystal_description       stick
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.40803
_exptl_absorpt_correction_T_max  1
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            19401
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         76.307
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7949
_reflns_number_gt                6239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7949
_refine_ls_number_parameters     565
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.7885(4) 0.0339(4) 0.7960(4) 0.0939(11) Uani 1 1 d . . . . .
H1 H 0.776809 0.074952 0.835653 0.113 Uiso 1 1 calc R U . . .
C2 C 0.9023(5) -0.0048(5) 0.7763(6) 0.1210(18) Uani 1 1 d . . . . .
H2 H 0.965369 0.009571 0.803856 0.145 Uiso 1 1 calc R U . . .
C3 C 0.9228(4) -0.0632(5) 0.7177(5) 0.1236(18) Uani 1 1 d . . . . .
H3 H 0.999790 -0.088353 0.704074 0.148 Uiso 1 1 calc R U . . .
C4 C 0.8277(4) -0.0858(4) 0.6775(4) 0.0986(12) Uani 1 1 d . . . . .
C5 C 0.8346(6) -0.1534(5) 0.6206(5) 0.1247(19) Uani 1 1 d . . . . .
H5 H 0.908859 -0.180846 0.603364 0.150 Uiso 1 1 calc R U . . .
C6 C 0.7375(6) -0.1779(4) 0.5918(5) 0.1234(19) Uani 1 1 d . . . . .
H6 H 0.745831 -0.223398 0.556891 0.148 Uiso 1 1 calc R U . . .
C7 C 0.6213(5) -0.1356(3) 0.6135(3) 0.0902(12) Uani 1 1 d . . . . .
C8 C 0.5156(5) -0.1575(4) 0.5872(3) 0.1019(15) Uani 1 1 d . . . . .
H8 H 0.518392 -0.201001 0.550571 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4091(5) -0.1164(4) 0.6142(3) 0.0999(14) Uani 1 1 d . . . . .
H9 H 0.338899 -0.131819 0.597098 0.120 Uiso 1 1 calc R U . . .
C10 C 0.4070(4) -0.0507(3) 0.6679(3) 0.0817(9) Uani 1 1 d . . . . .
H10 H 0.333971 -0.022369 0.686554 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6116(3) -0.0689(2) 0.6680(2) 0.0675(7) Uani 1 1 d . . . . .
C12 C 0.7153(3) -0.0453(3) 0.7012(3) 0.0707(7) Uani 1 1 d . . . . .
C22 C 0.6447(4) 0.2633(3) 0.5683(3) 0.0967(13) Uani 1 1 d . . . . .
H22 H 0.718373 0.228695 0.585424 0.116 Uiso 1 1 calc R U . . .
C21 C 0.6423(7) 0.3569(4) 0.4753(4) 0.130(2) Uani 1 1 d . . . . .
H21 H 0.712128 0.384574 0.431057 0.156 Uiso 1 1 calc R U . . .
C20 C 0.5348(8) 0.4072(4) 0.4506(4) 0.134(3) Uani 1 1 d . . . . .
H20 H 0.531007 0.470573 0.388514 0.161 Uiso 1 1 calc R U . . .
C19 C 0.4274(5) 0.3648(3) 0.5179(3) 0.0972(14) Uani 1 1 d . . . . .
C18 C 0.3097(7) 0.4122(4) 0.4963(4) 0.130(2) Uani 1 1 d . . . . .
H18 H 0.299845 0.473664 0.433545 0.155 Uiso 1 1 calc R U . . .
C17 C 0.2160(6) 0.3687(4) 0.5653(5) 0.125(2) Uani 1 1 d . . . . .
H17 H 0.141008 0.401199 0.550113 0.150 Uiso 1 1 calc R U . . .
C16 C 0.2251(4) 0.2724(3) 0.6636(4) 0.0904(11) Uani 1 1 d . . . . .
C15 C 0.1274(4) 0.2243(4) 0.7392(5) 0.1088(15) Uani 1 1 d . . . . .
H15 H 0.051055 0.255345 0.729194 0.131 Uiso 1 1 calc R U . . .
C14 C 0.1457(4) 0.1326(4) 0.8263(5) 0.1039(14) Uani 1 1 d . . . . .
H14 H 0.082378 0.101099 0.878316 0.125 Uiso 1 1 calc R U . . .
C13 C 0.2602(3) 0.0851(3) 0.8381(3) 0.0833(9) Uani 1 1 d . . . . .
H13 H 0.270789 0.020125 0.897041 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3385(3) 0.2227(2) 0.6828(3) 0.0666(7) Uani 1 1 d . . . . .
C24 C 0.4415(4) 0.2707(2) 0.6104(2) 0.0709(8) Uani 1 1 d . . . . .
C37 C 0.5211(3) 0.0571(2) 0.9878(2) 0.0620(7) Uani 1 1 d . . . . .
C25 C 0.6110(3) 0.3600(2) 0.8366(2) 0.0630(6) Uani 1 1 d . . . . .
H25 H 0.649958 0.299335 0.831703 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4895(3) 0.3776(3) 0.8265(3) 0.0728(8) Uani 1 1 d . . . . .
H26 H 0.448441 0.329107 0.814703 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4304(3) 0.4663(3) 0.8338(3) 0.0736(8) Uani 1 1 d . . . . .
H27 H 0.349211 0.478183 0.827047 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4931(2) 0.5394(2) 0.8517(2) 0.0603(6) Uani 1 1 d . . . . .
C29 C 0.4398(3) 0.6329(3) 0.8647(2) 0.0717(8) Uani 1 1 d . . . . .
H29 H 0.359313 0.650058 0.857095 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5037(3) 0.6962(3) 0.8877(3) 0.0740(9) Uani 1 1 d . . . . .
H30 H 0.466414 0.755534 0.896617 0.089 Uiso 1 1 calc R U . . .
C31 C 0.6282(3) 0.6737(2) 0.8986(2) 0.0647(7) Uani 1 1 d . . . . .
C32 C 0.7003(4) 0.7327(2) 0.9277(3) 0.0798(9) Uani 1 1 d . . . . .
H32 H 0.667919 0.792173 0.939099 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8164(4) 0.7029(3) 0.9389(3) 0.0844(10) Uani 1 1 d . . . . .
H33 H 0.863399 0.740911 0.959567 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8658(3) 0.6154(3) 0.9194(3) 0.0735(8) Uani 1 1 d . . . . .
H34 H 0.946421 0.597274 0.925396 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6833(2) 0.5851(2) 0.8834(2) 0.0557(6) Uani 1 1 d . . . . .
C36 C 0.6150(2) 0.5163(2) 0.8610(2) 0.0542(5) Uani 1 1 d . . . . .
C38 C 0.8660(3) 0.1980(2) 0.9567(3) 0.0675(7) Uani 1 1 d . . . . .
C39 C 0.8399(3) 0.2305(3) 1.0525(3) 0.0657(7) Uani 1 1 d . . . . .
C40 C 1.0731(3) 0.4990(3) 0.7702(3) 0.0731(8) Uani 1 1 d . . . . .
C41 C 0.9923(3) 0.5356(3) 0.6791(3) 0.0755(8) Uani 1 1 d . . . . .
N4 N 0.5494(3) 0.2203(2) 0.6339(2) 0.0704(7) Uani 1 1 d . . . . .
N3 N 0.3547(2) 0.1287(2) 0.7688(2) 0.0631(5) Uani 1 1 d . . . . .
N6 N 0.8012(2) 0.55690(18) 0.89261(19) 0.0590(5) Uani 1 1 d . . . . .
N5 N 0.6729(2) 0.42788(18) 0.85325(18) 0.0556(5) Uani 1 1 d . . . . .
N1 N 0.6951(3) 0.0142(2) 0.7598(2) 0.0710(6) Uani 1 1 d . . . . .
N2 N 0.5050(3) -0.0270(2) 0.69351(19) 0.0644(6) Uani 1 1 d . . . . .
O1 O 0.5485(2) 0.11708(17) 0.89011(18) 0.0737(6) Uani 1 1 d . . . . .
O2 O 0.5252(2) 0.07925(18) 1.06437(19) 0.0769(6) Uani 1 1 d . . . . .
O3 O 0.87478(19) 0.27846(17) 0.86387(18) 0.0676(5) Uani 1 1 d . . . . .
O4 O 0.8765(3) 0.10459(19) 0.9704(3) 0.0914(8) Uani 1 1 d . . . . .
O5 O 0.8295(3) 0.1624(2) 1.1448(2) 0.0959(8) Uani 1 1 d . . . . .
O6 O 0.83290(19) 0.33238(17) 1.02418(17) 0.0654(5) Uani 1 1 d . . . . .
O7 O 1.02213(18) 0.43950(18) 0.86434(18) 0.0691(5) Uani 1 1 d . . . . .
O8 O 1.1749(2) 0.5264(3) 0.7513(3) 0.1121(11) Uani 1 1 d . . . . .
O9 O 1.0298(3) 0.5906(3) 0.5873(2) 0.1204(12) Uani 1 1 d . . . . .
O10 O 0.88533(19) 0.50048(18) 0.71251(17) 0.0681(5) Uani 1 1 d . . . . .
O11 O 0.8469(5) 0.2402(4) 1.3068(4) 0.1524(16) Uani 1 1 d D . . . .
Cr1 Cr 0.85340(4) 0.41937(4) 0.86809(4) 0.05438(13) Uani 1 1 d . . . . .
Cu1 Cu 0.52300(4) 0.06451(3) 0.77787(3) 0.06012(13) Uani 1 1 d . . . . .
O12A O 0.8584(9) 0.3222(9) 0.6278(6) 0.195(4) Uani 0.6 1 d . . P A 1
O12B O 0.906(2) 0.185(2) 0.504(2) 0.41(2) Uani 0.4 1 d . . P B 2
H11A H 0.85(2) 0.207(14) 1.267(14) 0.617 Uiso 1 1 d D U . . .
H11B H 0.82(2) 0.305(6) 1.289(17) 0.617 Uiso 1 1 d D U . . .


_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
C1 N1 1.330(5) . ?
C1 C2 1.382(6) . ?
C2 C3 1.348(7) . ?
C3 C4 1.398(7) . ?
C4 C12 1.393(5) . ?
C4 C5 1.440(7) . ?
C5 C6 1.342(8) . ?
C6 C7 1.431(7) . ?
C7 C8 1.397(7) . ?
C7 C11 1.402(4) . ?
C8 C9 1.353(7) . ?
C9 C10 1.389(6) . ?
C10 N2 1.323(4) . ?
C11 N2 1.353(4) . ?
C11 C12 1.433(5) . ?
C12 N1 1.360(4) . ?
C22 N4 1.312(5) . ?
C22 C21 1.380(7) . ?
C21 C20 1.356(9) . ?
C20 C19 1.426(8) . ?
C19 C24 1.395(5) . ?
C19 C18 1.442(8) . ?
C18 C17 1.318(9) . ?
C17 C16 1.447(7) . ?
C16 C23 1.402(5) . ?
C16 C15 1.404(7) . ?
C15 C14 1.346(7) . ?
C14 C13 1.395(6) . ?
C13 N3 1.327(4) . ?
C23 N3 1.352(4) . ?
C23 C24 1.431(5) . ?
C24 N4 1.358(5) . ?
C37 O2 1.226(4) . ?
C37 O1 1.256(4) . ?
C37 C37 1.569(6) 2_657 ?
C25 N5 1.332(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.370(5) . ?
C27 C28 1.407(5) . ?
C28 C36 1.400(4) . ?
C28 C29 1.439(4) . ?
C29 C30 1.345(5) . ?
C30 C31 1.431(5) . ?
C31 C35 1.398(4) . ?
C31 C32 1.411(5) . ?
C32 C33 1.351(6) . ?
C33 C34 1.391(5) . ?
C34 N6 1.330(4) . ?
C35 N6 1.364(4) . ?
C35 C36 1.433(4) . ?
C36 N5 1.363(3) . ?
C38 O4 1.214(4) . ?
C38 O3 1.286(4) . ?
C38 C39 1.549(5) . ?
C39 O5 1.216(4) . ?
C39 O6 1.284(4) . ?
C40 O8 1.207(4) . ?
C40 O7 1.289(4) . ?
C40 C41 1.542(5) . ?
C41 O9 1.204(5) . ?
C41 O10 1.296(4) . ?
N4 Cu1 2.228(3) . ?
N3 Cu1 2.021(3) . ?
N6 Cr1 2.078(2) . ?
N5 Cr1 2.074(2) . ?
N1 Cu1 2.023(3) . ?
N2 Cu1 2.086(2) . ?
O1 Cu1 2.032(2) . ?
O2 Cu1 2.270(3) 2_657 ?
O3 Cr1 1.956(2) . ?
O6 Cr1 1.960(2) . ?
O7 Cr1 1.950(2) . ?
O10 Cr1 1.949(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 120.6(5) . . ?
C2 C3 C4 119.6(5) . . ?
C12 C4 C3 116.8(4) . . ?
C12 C4 C5 117.4(5) . . ?
C3 C4 C5 125.7(5) . . ?
C6 C5 C4 122.2(5) . . ?
C5 C6 C7 121.4(4) . . ?
C8 C7 C11 116.9(4) . . ?
C8 C7 C6 125.3(4) . . ?
C11 C7 C6 117.8(4) . . ?
C9 C8 C7 121.1(4) . . ?
C8 C9 C10 118.6(4) . . ?
N2 C10 C9 122.4(4) . . ?
N2 C11 C7 121.7(3) . . ?
N2 C11 C12 117.8(3) . . ?
C7 C11 C12 120.5(4) . . ?
N1 C12 C4 123.5(4) . . ?
N1 C12 C11 115.8(3) . . ?
C4 C12 C11 120.7(3) . . ?
N4 C22 C21 124.0(5) . . ?
C20 C21 C22 117.9(5) . . ?
C21 C20 C19 121.3(4) . . ?
C24 C19 C20 115.6(5) . . ?
C24 C19 C18 119.8(5) . . ?
C20 C19 C18 124.7(5) . . ?
C17 C18 C19 120.2(4) . . ?
C18 C17 C16 122.6(5) . . ?
C23 C16 C15 118.1(4) . . ?
C23 C16 C17 117.7(5) . . ?
C15 C16 C17 124.2(5) . . ?
C14 C15 C16 119.2(4) . . ?
C15 C14 C13 119.6(5) . . ?
N3 C13 C14 122.8(4) . . ?
N3 C23 C16 121.9(4) . . ?
N3 C23 C24 117.8(3) . . ?
C16 C23 C24 120.3(3) . . ?
N4 C24 C19 122.7(4) . . ?
N4 C24 C23 117.9(3) . . ?
C19 C24 C23 119.3(4) . . ?
O2 C37 O1 126.2(3) . . ?
O2 C37 C37 118.0(3) . 2_657 ?
O1 C37 C37 115.8(3) . 2_657 ?
N5 C25 C26 121.6(3) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C28 119.6(3) . . ?
C36 C28 C27 117.0(3) . . ?
C36 C28 C29 118.4(3) . . ?
C27 C28 C29 124.6(3) . . ?
C30 C29 C28 121.5(3) . . ?
C29 C30 C31 121.1(3) . . ?
C35 C31 C32 116.5(3) . . ?
C35 C31 C30 118.7(3) . . ?
C32 C31 C30 124.7(3) . . ?
C33 C32 C31 120.1(3) . . ?
C32 C33 C34 120.1(3) . . ?
N6 C34 C33 122.0(3) . . ?
N6 C35 C31 123.0(3) . . ?
N6 C35 C36 116.6(2) . . ?
C31 C35 C36 120.3(3) . . ?
N5 C36 C28 122.9(3) . . ?
N5 C36 C35 117.2(2) . . ?
C28 C36 C35 119.9(3) . . ?
O4 C38 O3 124.5(3) . . ?
O4 C38 C39 121.8(3) . . ?
O3 C38 C39 113.7(3) . . ?
O5 C39 O6 125.5(3) . . ?
O5 C39 C38 120.6(3) . . ?
O6 C39 C38 113.9(3) . . ?
O8 C40 O7 124.8(4) . . ?
O8 C40 C41 120.7(3) . . ?
O7 C40 C41 114.5(3) . . ?
O9 C41 O10 125.8(4) . . ?
O9 C41 C40 120.9(3) . . ?
O10 C41 C40 113.3(3) . . ?
C22 N4 C24 118.6(4) . . ?
C22 N4 Cu1 132.1(3) . . ?
C24 N4 Cu1 109.1(2) . . ?
C13 N3 C23 118.3(3) . . ?
C13 N3 Cu1 125.5(2) . . ?
C23 N3 Cu1 116.2(2) . . ?
C34 N6 C35 118.2(3) . . ?
C34 N6 Cr1 128.6(2) . . ?
C35 N6 Cr1 113.12(18) . . ?
C25 N5 C36 118.8(2) . . ?
C25 N5 Cr1 128.2(2) . . ?
C36 N5 Cr1 112.94(18) . . ?
C1 N1 C12 117.6(3) . . ?
C1 N1 Cu1 128.2(3) . . ?
C12 N1 Cu1 114.3(2) . . ?
C10 N2 C11 119.4(3) . . ?
C10 N2 Cu1 129.2(3) . . ?
C11 N2 Cu1 111.4(2) . . ?
C37 O1 Cu1 118.37(19) . . ?
C37 O2 Cu1 110.4(2) . 2_657 ?
C38 O3 Cr1 114.9(2) . . ?
C39 O6 Cr1 114.8(2) . . ?
C40 O7 Cr1 114.2(2) . . ?
C41 O10 Cr1 114.6(2) . . ?
O10 Cr1 O7 83.19(9) . . ?
O10 Cr1 O3 94.99(10) . . ?
O7 Cr1 O3 96.13(9) . . ?
O10 Cr1 O6 175.75(9) . . ?
O7 Cr1 O6 93.51(9) . . ?
O3 Cr1 O6 82.68(9) . . ?
O10 Cr1 N5 89.47(9) . . ?
O7 Cr1 N5 169.42(9) . . ?
O3 Cr1 N5 92.07(9) . . ?
O6 Cr1 N5 94.15(9) . . ?
O10 Cr1 N6 92.66(10) . . ?
O7 Cr1 N6 92.71(10) . . ?
O3 Cr1 N6 168.93(10) . . ?
O6 Cr1 N6 90.16(9) . . ?
N5 Cr1 N6 79.99(9) . . ?
N3 Cu1 N1 170.43(11) . . ?
N3 Cu1 O1 91.49(10) . . ?
N1 Cu1 O1 94.29(11) . . ?
N3 Cu1 N2 95.53(11) . . ?
N1 Cu1 N2 80.57(11) . . ?
O1 Cu1 N2 165.63(9) . . ?
N3 Cu1 N4 78.65(11) . . ?
N1 Cu1 N4 93.03(11) . . ?
O1 Cu1 N4 97.25(10) . . ?
N2 Cu1 N4 96.42(10) . . ?
N3 Cu1 O2 94.14(10) . 2_657 ?
N1 Cu1 O2 94.59(11) . 2_657 ?
O1 Cu1 O2 77.21(9) . 2_657 ?
N2 Cu1 O2 89.76(9) . 2_657 ?
N4 Cu1 O2 170.89(9) . 2_657 ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.051


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Co2Cr2_(2)
_database_code_depnum_ccdc_archive 'CCDC 1542034'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Co2Cr2_2            
;
PROBLEM: Short Inter D...A Contact  O9     ..  O12B    ..       2.83 Ang.  
RESPONSE: This alert is due to missing (not determined) hydrogen
atoms on water molecule O12 disordered in two positions A and B.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H26 Co Cr N6 O12'
_chemical_formula_weight         905.61

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3378(4)
_cell_length_b                   13.7438(4)
_cell_length_c                   13.8506(4)
_cell_angle_alpha                64.430(3)
_cell_angle_beta                 84.629(3)
_cell_angle_gamma                81.736(3)
_cell_volume                     1925.46(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7917
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      76.1
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.345
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_T_min  0.11177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_reflns_number            19677
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.589
_diffrn_reflns_theta_max         76.097
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7917
_reflns_number_gt                6010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.1406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7917
_refine_ls_number_parameters     566
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.6991(4) 0.2057(4) 0.4720(4) 0.0831(11) Uani 1 1 d . . . . .
H1 H 0.708757 0.163965 0.433313 0.100 Uiso 1 1 calc R U . . .
C2 C 0.5846(4) 0.2286(5) 0.5100(5) 0.1094(17) Uani 1 1 d . . . . .
H2 H 0.519692 0.202651 0.496377 0.131 Uiso 1 1 calc R U . . .
C3 C 0.5695(5) 0.2889(5) 0.5667(5) 0.1122(18) Uani 1 1 d . . . . .
H3 H 0.493665 0.304893 0.591888 0.135 Uiso 1 1 calc R U . . .
C4 C 0.6673(4) 0.3271(4) 0.5874(4) 0.0862(12) Uani 1 1 d . . . . .
C5 C 0.6615(6) 0.3858(5) 0.6521(5) 0.1168(19) Uani 1 1 d . . . . .
H5 H 0.587610 0.405154 0.678226 0.140 Uiso 1 1 calc R U . . .
C6 C 0.7597(6) 0.4136(4) 0.6760(4) 0.1117(19) Uani 1 1 d . . . . .
H6 H 0.752859 0.449883 0.719827 0.134 Uiso 1 1 calc R U . . .
C7 C 0.8747(5) 0.3884(3) 0.6352(3) 0.0802(12) Uani 1 1 d . . . . .
C8 C 0.9812(5) 0.4143(3) 0.6571(3) 0.0901(15) Uani 1 1 d . . . . .
H8 H 0.979211 0.451888 0.699359 0.108 Uiso 1 1 calc R U . . .
C9 C 1.0863(5) 0.3852(3) 0.6176(4) 0.0879(13) Uani 1 1 d . . . . .
H9 H 1.157191 0.400692 0.633745 0.105 Uiso 1 1 calc R U . . .
C10 C 1.0875(4) 0.3316(3) 0.5523(3) 0.0704(9) Uani 1 1 d . . . . .
H10 H 1.160366 0.312819 0.524190 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8832(3) 0.3334(2) 0.5690(2) 0.0581(7) Uani 1 1 d . . . . .
C12 C 0.7787(3) 0.3004(3) 0.5469(3) 0.0622(8) Uani 1 1 d . . . . .
C13 C 1.2481(3) 0.1615(4) 0.4101(3) 0.0766(10) Uani 1 1 d . . . . .
H13 H 1.240985 0.100934 0.474846 0.092 Uiso 1 1 calc R U . . .
C14 C 1.3604(4) 0.1771(5) 0.3604(5) 0.1013(16) Uani 1 1 d . . . . .
H14 H 1.426175 0.126802 0.389834 0.122 Uiso 1 1 calc R U . . .
C15 C 1.3722(4) 0.2680(6) 0.2672(5) 0.1080(18) Uani 1 1 d . . . . .
H15 H 1.447102 0.280708 0.233700 0.130 Uiso 1 1 calc R U . . .
C16 C 1.2743(4) 0.3410(4) 0.2224(3) 0.0845(12) Uani 1 1 d . . . . .
C17 C 1.2786(7) 0.4399(6) 0.1271(5) 0.118(2) Uani 1 1 d . . . . .
H17 H 1.351768 0.458488 0.092402 0.142 Uiso 1 1 calc R U . . .
C18 C 1.1783(7) 0.5065(4) 0.0866(4) 0.113(2) Uani 1 1 d . . . . .
H18 H 1.183954 0.570344 0.024744 0.136 Uiso 1 1 calc R U . . .
C19 C 1.0636(5) 0.4812(3) 0.1367(3) 0.0839(13) Uani 1 1 d . . . . .
C20 C 0.9543(7) 0.5444(3) 0.0986(3) 0.110(2) Uani 1 1 d . . . . .
H20 H 0.954175 0.607450 0.035148 0.131 Uiso 1 1 calc R U . . .
C21 C 0.8504(6) 0.5159(4) 0.1514(4) 0.1025(18) Uani 1 1 d . . . . .
H21 H 0.778892 0.558022 0.124803 0.123 Uiso 1 1 calc R U . . .
C22 C 0.8518(4) 0.4213(3) 0.2478(3) 0.0788(11) Uani 1 1 d . . . . .
H22 H 0.780043 0.402122 0.285192 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0572(4) 0.3866(2) 0.2330(2) 0.0606(8) Uani 1 1 d . . . . .
C24 C 1.1631(3) 0.3166(3) 0.2762(3) 0.0604(8) Uani 1 1 d . . . . .
C25 C 1.1112(3) 0.8354(2) -0.1371(2) 0.0557(7) Uani 1 1 d . . . . .
H25 H 1.149810 0.829807 -0.197035 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9893(3) 0.8256(3) -0.1194(3) 0.0634(8) Uani 1 1 d . . . . .
H26 H 0.947626 0.813998 -0.167486 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9313(3) 0.8331(2) -0.0315(3) 0.0625(8) Uani 1 1 d . . . . .
H27 H 0.850214 0.826297 -0.019567 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9941(3) 0.8510(2) 0.0409(3) 0.0534(7) Uani 1 1 d . . . . .
C29 C 0.9414(3) 0.8647(3) 0.1334(3) 0.0641(9) Uani 1 1 d . . . . .
H29 H 0.860891 0.857467 0.150326 0.077 Uiso 1 1 calc R U . . .
C30 C 1.0060(3) 0.8877(3) 0.1960(3) 0.0639(8) Uani 1 1 d . . . . .
H30 H 0.969236 0.896635 0.255014 0.077 Uiso 1 1 calc R U . . .
C31 C 1.1305(3) 0.8985(2) 0.1732(2) 0.0572(7) Uani 1 1 d . . . . .
C32 C 1.2026(4) 0.9276(3) 0.2321(3) 0.0715(10) Uani 1 1 d . . . . .
H32 H 1.170300 0.939199 0.290955 0.086 Uiso 1 1 calc R U . . .
C33 C 1.3189(4) 0.9385(3) 0.2026(3) 0.0752(10) Uani 1 1 d . . . . .
H33 H 1.366056 0.959260 0.240299 0.090 Uiso 1 1 calc R U . . .
C34 C 1.3683(3) 0.9186(3) 0.1158(3) 0.0661(8) Uani 1 1 d . . . . .
H34 H 1.448876 0.924466 0.097825 0.079 Uiso 1 1 calc R U . . .
C35 C 1.1845(3) 0.8825(2) 0.0859(2) 0.0491(6) Uani 1 1 d . . . . .
C36 C 1.1164(2) 0.8605(2) 0.0176(2) 0.0473(6) Uani 1 1 d . . . . .
C37 C 0.9796(3) 0.0092(2) 0.4443(2) 0.0469(6) Uani 1 1 d . . . . .
C38 C 1.3648(3) 0.9573(3) -0.2995(3) 0.0612(8) Uani 1 1 d . . . . .
C39 C 1.3383(3) 1.0539(3) -0.2676(3) 0.0592(7) Uani 1 1 d . . . . .
C40 C 1.5738(3) 0.7678(3) -0.0014(3) 0.0682(8) Uani 1 1 d . . . . .
C41 C 1.4927(3) 0.6763(3) 0.0358(3) 0.0699(9) Uani 1 1 d . . . . .
N1 N 0.7941(3) 0.2413(2) 0.4890(2) 0.0597(6) Uani 1 1 d . . . . .
N2 N 0.9893(3) 0.30607(18) 0.5282(2) 0.0548(6) Uani 1 1 d . . . . .
N3 N 1.1513(2) 0.2277(2) 0.3707(2) 0.0579(6) Uani 1 1 d . . . . .
N4 N 0.9515(3) 0.35855(19) 0.2872(2) 0.0576(6) Uani 1 1 d . . . . .
N5 N 1.1733(2) 0.85243(19) -0.07017(19) 0.0489(5) Uani 1 1 d . . . . .
N6 N 1.3031(2) 0.8913(2) 0.05792(19) 0.0525(5) Uani 1 1 d . . . . .
O1 O 0.9479(2) 0.10477(15) 0.38049(15) 0.0560(5) Uani 1 1 d . . . . .
O2 O 1.0189(2) 0.07328(15) 0.57220(15) 0.0564(5) Uani 1 1 d . . . . .
O3 O 1.3745(2) 0.86372(18) -0.21901(17) 0.0607(5) Uani 1 1 d . . . . .
O4 O 1.3753(3) 0.9720(3) -0.3924(2) 0.0837(8) Uani 1 1 d . . . . .
O5 O 1.3248(3) 1.1471(2) -0.3353(2) 0.0866(8) Uani 1 1 d . . . . .
O6 O 1.3330(2) 1.02440(17) -0.16588(18) 0.0598(5) Uani 1 1 d . . . . .
O7 O 1.52290(19) 0.86244(18) -0.05906(19) 0.0624(5) Uani 1 1 d . . . . .
O8 O 1.6765(2) 0.7475(3) 0.0254(3) 0.1028(11) Uani 1 1 d . . . . .
O9 O 1.5305(3) 0.5833(2) 0.0914(3) 0.1126(13) Uani 1 1 d . . . . .
O10 O 1.3859(2) 0.71009(17) 0.0025(2) 0.0632(5) Uani 1 1 d . . . . .
Cr1 Cr 1.35418(4) 0.86701(4) -0.07887(4) 0.04868(13) Uani 1 1 d . . . . .
Co1 Co 0.97401(4) 0.21885(3) 0.43666(4) 0.04819(13) Uani 1 1 d . . . . .
O11 O 0.3416(5) 0.3109(4) 0.7408(4) 0.1434(16) Uani 1 1 d D . . . .
O12A O 1.3513(13) 0.6302(8) -0.1779(15) 0.267(6) Uani 0.7 1 d D . P A 1
O12B O 1.402(3) 0.501(3) -0.307(3) 0.285(14) Uiso 0.3 1 d . . P B 2
H11A H 0.324(14) 0.308(12) 0.804(5) 0.428 Uiso 1 1 d D U . . .
H11B H 0.367(15) 0.250(6) 0.737(11) 0.428 Uiso 1 1 d D U . . .
H12A H 1.389(17) 0.566(7) -0.15(2) 0.428 Uiso 0.7 1 d D U P . .
H12B H 1.377(19) 0.683(11) -0.17(2) 0.428 Uiso 0.7 1 d D U P . .


_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
C1 N1 1.324(5) . ?
C1 C2 1.399(6) . ?
C2 C3 1.352(8) . ?
C3 C4 1.395(7) . ?
C4 C12 1.399(5) . ?
C4 C5 1.435(7) . ?
C5 C6 1.339(8) . ?
C6 C7 1.429(7) . ?
C7 C8 1.401(7) . ?
C7 C11 1.408(4) . ?
C8 C9 1.346(7) . ?
C9 C10 1.390(5) . ?
C10 N2 1.325(5) . ?
C11 N2 1.354(4) . ?
C11 C12 1.429(5) . ?
C12 N1 1.353(4) . ?
C13 N3 1.314(4) . ?
C13 C14 1.389(6) . ?
C14 C15 1.367(8) . ?
C15 C16 1.377(7) . ?
C16 C24 1.410(5) . ?
C16 C17 1.432(8) . ?
C17 C18 1.350(9) . ?
C18 C19 1.430(8) . ?
C19 C20 1.409(8) . ?
C19 C23 1.410(5) . ?
C20 C21 1.342(8) . ?
C21 C22 1.404(6) . ?
C22 N4 1.323(4) . ?
C23 N4 1.365(5) . ?
C23 C24 1.424(5) . ?
C24 N3 1.363(4) . ?
C25 N5 1.329(4) . ?
C25 C26 1.396(5) . ?
C26 C27 1.365(5) . ?
C27 C28 1.403(5) . ?
C28 C36 1.405(4) . ?
C28 C29 1.437(5) . ?
C29 C30 1.345(5) . ?
C30 C31 1.432(5) . ?
C31 C35 1.391(4) . ?
C31 C32 1.412(5) . ?
C32 C33 1.353(6) . ?
C33 C34 1.396(5) . ?
C34 N6 1.333(4) . ?
C35 N6 1.372(4) . ?
C35 C36 1.426(4) . ?
C36 N5 1.363(4) . ?
C37 O2 1.247(3) 2_756 ?
C37 O1 1.248(3) . ?
C37 C37 1.557(5) 2_756 ?
C38 O4 1.211(4) . ?
C38 O3 1.286(4) . ?
C38 C39 1.553(5) . ?
C39 O5 1.216(4) . ?
C39 O6 1.285(4) . ?
C40 O8 1.212(4) . ?
C40 O7 1.279(4) . ?
C40 C41 1.543(5) . ?
C41 O9 1.211(4) . ?
C41 O10 1.286(4) . ?
N1 Co1 2.125(3) . ?
N2 Co1 2.119(2) . ?
N3 Co1 2.126(3) . ?
N4 Co1 2.136(2) . ?
N5 Cr1 2.076(2) . ?
N6 Cr1 2.079(2) . ?
O1 Co1 2.0931(19) . ?
O2 Co1 2.105(2) . ?
O3 Cr1 1.952(2) . ?
O6 Cr1 1.961(2) . ?
O7 Cr1 1.946(2) . ?
O10 Cr1 1.951(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.5(4) . . ?
C3 C2 C1 119.3(5) . . ?
C2 C3 C4 120.1(5) . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 124.3(5) . . ?
C12 C4 C5 118.6(5) . . ?
C6 C5 C4 121.7(5) . . ?
C5 C6 C7 121.1(4) . . ?
C8 C7 C11 117.1(4) . . ?
C8 C7 C6 124.3(4) . . ?
C11 C7 C6 118.6(5) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C9 C10 119.0(4) . . ?
N2 C10 C9 122.8(4) . . ?
N2 C11 C7 121.8(4) . . ?
N2 C11 C12 118.0(3) . . ?
C7 C11 C12 120.1(4) . . ?
N1 C12 C4 123.0(4) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 119.8(3) . . ?
N3 C13 C14 123.6(4) . . ?
C15 C14 C13 118.5(5) . . ?
C14 C15 C16 120.6(4) . . ?
C15 C16 C24 117.0(4) . . ?
C15 C16 C17 124.5(5) . . ?
C24 C16 C17 118.5(5) . . ?
C18 C17 C16 121.2(5) . . ?
C17 C18 C19 121.5(5) . . ?
C20 C19 C23 116.2(5) . . ?
C20 C19 C18 125.4(4) . . ?
C23 C19 C18 118.5(5) . . ?
C21 C20 C19 121.7(4) . . ?
C20 C21 C22 118.7(5) . . ?
N4 C22 C21 122.4(5) . . ?
N4 C23 C19 122.0(4) . . ?
N4 C23 C24 118.0(3) . . ?
C19 C23 C24 120.0(4) . . ?
N3 C24 C16 122.6(4) . . ?
N3 C24 C23 117.1(3) . . ?
C16 C24 C23 120.2(4) . . ?
N5 C25 C26 121.6(3) . . ?
C27 C26 C25 120.0(3) . . ?
C26 C27 C28 120.0(3) . . ?
C27 C28 C36 116.8(3) . . ?
C27 C28 C29 124.8(3) . . ?
C36 C28 C29 118.4(3) . . ?
C30 C29 C28 121.5(3) . . ?
C29 C30 C31 120.9(3) . . ?
C35 C31 C32 117.1(3) . . ?
C35 C31 C30 118.7(3) . . ?
C32 C31 C30 124.2(3) . . ?
C33 C32 C31 119.8(3) . . ?
C32 C33 C34 120.2(4) . . ?
N6 C34 C33 121.9(4) . . ?
N6 C35 C31 122.8(3) . . ?
N6 C35 C36 116.4(2) . . ?
C31 C35 C36 120.8(3) . . ?
N5 C36 C28 122.6(3) . . ?
N5 C36 C35 117.7(3) . . ?
C28 C36 C35 119.6(3) . . ?
O2 C37 O1 126.3(2) 2_756 . ?
O2 C37 C37 116.7(3) 2_756 2_756 ?
O1 C37 C37 116.9(3) . 2_756 ?
O4 C38 O3 124.9(3) . . ?
O4 C38 C39 121.4(3) . . ?
O3 C38 C39 113.8(3) . . ?
O5 C39 O6 125.4(3) . . ?
O5 C39 C38 121.1(3) . . ?
O6 C39 C38 113.5(3) . . ?
O8 C40 O7 125.2(4) . . ?
O8 C40 C41 120.2(3) . . ?
O7 C40 C41 114.5(3) . . ?
O9 C41 O10 125.9(4) . . ?
O9 C41 C40 120.7(3) . . ?
O10 C41 C40 113.3(3) . . ?
C1 N1 C12 118.0(3) . . ?
C1 N1 Co1 128.7(3) . . ?
C12 N1 Co1 113.3(2) . . ?
C10 N2 C11 118.7(3) . . ?
C10 N2 Co1 128.2(3) . . ?
C11 N2 Co1 113.0(2) . . ?
C13 N3 C24 117.6(3) . . ?
C13 N3 Co1 128.7(3) . . ?
C24 N3 Co1 113.6(2) . . ?
C22 N4 C23 119.1(3) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 112.7(2) . . ?
C25 N5 C36 119.0(3) . . ?
C25 N5 Cr1 128.2(2) . . ?
C36 N5 Cr1 112.75(19) . . ?
C34 N6 C35 118.2(3) . . ?
C34 N6 Cr1 128.6(2) . . ?
C35 N6 Cr1 113.03(19) . . ?
C37 O1 Co1 113.29(16) . . ?
C37 O2 Co1 113.11(17) 2_756 . ?
C38 O3 Cr1 115.1(2) . . ?
C39 O6 Cr1 114.9(2) . . ?
C40 O7 Cr1 114.3(2) . . ?
C41 O10 Cr1 114.6(2) . . ?
O7 Cr1 O10 83.03(10) . . ?
O7 Cr1 O3 96.01(10) . . ?
O10 Cr1 O3 95.07(10) . . ?
O7 Cr1 O6 93.93(10) . . ?
O10 Cr1 O6 176.03(10) . . ?
O3 Cr1 O6 82.67(9) . . ?
O7 Cr1 N5 169.41(10) . . ?
O10 Cr1 N5 89.51(9) . . ?
O3 Cr1 N5 92.12(10) . . ?
O6 Cr1 N5 93.84(9) . . ?
O7 Cr1 N6 92.81(10) . . ?
O10 Cr1 N6 92.76(10) . . ?
O3 Cr1 N6 168.84(10) . . ?
O6 Cr1 N6 89.93(9) . . ?
N5 Cr1 N6 80.00(10) . . ?
O1 Co1 O2 79.44(7) . . ?
O1 Co1 N2 166.73(9) . . ?
O2 Co1 N2 89.02(8) . . ?
O1 Co1 N1 95.96(10) . . ?
O2 Co1 N1 94.95(10) . . ?
N2 Co1 N1 78.40(11) . . ?
O1 Co1 N3 91.00(10) . . ?
O2 Co1 N3 93.94(10) . . ?
N2 Co1 N3 96.34(11) . . ?
N1 Co1 N3 169.58(10) . . ?
O1 Co1 N4 96.65(9) . . ?
O2 Co1 N4 171.22(9) . . ?
N2 Co1 N4 95.67(9) . . ?
N1 Co1 N4 93.27(11) . . ?
N3 Co1 N4 78.19(11) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.051

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Mn2Cr2_(1)
_database_code_depnum_ccdc_archive 'CCDC 1542033'
_audit_update_record             
;
2017-07-30 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_Mn2Cr2_1            
;
PROBLEM: Short Inter D...A Contact  O9     ..  O12B    ..       2.75 Ang.  
RESPONSE: This alert is due to missing (not determined) hydrogen
atoms on water molecule O12 disordered in two positions A and B.
;
_vrf_PLAT213_Mn2Cr2_1            
;
PROBLEM: Atom C17 has ADP max/min Ratio .....        4.6 prolat
RESPONSE: The high variation in ADP max/min ratio of C17 and C20
is due to thermal motion of coordinated phenanthroline molecule.
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H26 Cr Mn N6 O12'
_chemical_formula_weight         901.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.287(11)
_cell_length_b                   13.653(15)
_cell_length_c                   13.802(16)
_cell_angle_alpha                64.14(4)
_cell_angle_beta                 81.66(6)
_cell_angle_gamma                84.27(4)
_cell_volume                     1892(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.3101
_cell_measurement_theta_max      27.1815
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.213
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             918
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
'D8 Venture Bruker with double microsource Ag-Mo'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            90151
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         27.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8758
_reflns_number_gt                6198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'Sir 92'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+7.6565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8758
_refine_ls_number_parameters     560
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2105
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.8149(6) 0.0345(5) 0.7801(7) 0.0653(19) Uani 1 1 d . . . . .
H1 H 0.804816 0.074997 0.822116 0.078 Uiso 1 1 calc R U . . .
C2 C 0.9305(6) -0.0037(7) 0.7573(9) 0.091(3) Uani 1 1 d . . . . .
H2 H 0.996939 0.010318 0.783867 0.110 Uiso 1 1 calc R U . . .
C3 C 0.9462(7) -0.0608(7) 0.6967(9) 0.097(3) Uani 1 1 d . . . . .
H3 H 1.024376 -0.085582 0.679055 0.116 Uiso 1 1 calc R U . . .
C4 C 0.8486(7) -0.0832(5) 0.6605(6) 0.0639(18) Uani 1 1 d . . . . .
C5 C 0.8556(10) -0.1517(7) 0.6043(8) 0.097(3) Uani 1 1 d . . . . .
H5 H 0.931753 -0.178449 0.584524 0.116 Uiso 1 1 calc R U . . .
C6 C 0.7578(11) -0.1780(7) 0.5798(7) 0.096(3) Uani 1 1 d . . . . .
H6 H 0.765284 -0.224760 0.544421 0.116 Uiso 1 1 calc R U . . .
C7 C 0.6404(8) -0.1375(5) 0.6052(5) 0.0618(19) Uani 1 1 d . . . . .
C8 C 0.5325(10) -0.1629(6) 0.5825(5) 0.079(3) Uani 1 1 d . . . . .
H8 H 0.535123 -0.208917 0.546649 0.095 Uiso 1 1 calc R U . . .
C9 C 0.4262(9) -0.1233(6) 0.6106(5) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.354397 -0.140359 0.594002 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4220(6) -0.0567(5) 0.6647(4) 0.0523(15) Uani 1 1 d . . . . .
H10 H 0.346416 -0.029924 0.685490 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6300(6) -0.0696(4) 0.6585(4) 0.0439(13) Uani 1 1 d . . . . .
C12 C 0.7341(5) -0.0439(4) 0.6884(4) 0.0443(12) Uani 1 1 d . . . . .
C22 C 0.6483(9) 0.2695(6) 0.5683(6) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.722372 0.232883 0.591012 0.104 Uiso 1 1 calc R U . . .
C21 C 0.6490(15) 0.3634(7) 0.4698(7) 0.140(6) Uani 1 1 d . . . . .
H21 H 0.721823 0.389588 0.425298 0.168 Uiso 1 1 calc R U . . .
C20 C 0.5417(17) 0.4158(7) 0.4400(6) 0.157(8) Uani 1 1 d . . . . .
H20 H 0.540609 0.479837 0.373832 0.188 Uiso 1 1 calc R U . . .
C19 C 0.4332(12) 0.3781(5) 0.5038(5) 0.109(4) Uani 1 1 d . . . . .
C18 C 0.317(2) 0.4283(11) 0.4773(10) 0.180(12) Uani 1 1 d . . . . .
H18 H 0.311488 0.491957 0.411480 0.216 Uiso 1 1 calc R U . . .
C17 C 0.2218(17) 0.3896(10) 0.5399(12) 0.156(9) Uani 1 1 d . . . . .
H17 H 0.147261 0.425508 0.517833 0.187 Uiso 1 1 calc R U . . .
C16 C 0.2208(11) 0.2925(7) 0.6444(8) 0.094(3) Uani 1 1 d . . . . .
C15 C 0.1213(11) 0.2500(11) 0.7164(14) 0.130(6) Uani 1 1 d . . . . .
H15 H 0.045125 0.286287 0.702133 0.156 Uiso 1 1 calc R U . . .
C14 C 0.1314(7) 0.1575(9) 0.8068(11) 0.100(4) Uani 1 1 d . . . . .
H14 H 0.062724 0.128332 0.856744 0.120 Uiso 1 1 calc R U . . .
C13 C 0.2448(5) 0.1039(6) 0.8270(7) 0.0633(18) Uani 1 1 d . . . . .
H13 H 0.250935 0.036687 0.889283 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3343(6) 0.2398(4) 0.6702(5) 0.0515(16) Uani 1 1 d . . . . .
C24 C 0.4413(8) 0.2842(4) 0.6005(4) 0.065(2) Uani 1 1 d . . . . .
C37 C 0.5258(4) 0.0550(3) 0.9918(4) 0.0296(9) Uani 1 1 d . . . . .
C25 C 0.6101(4) 0.3589(3) 0.8438(4) 0.0308(9) Uani 1 1 d . . . . .
H25 H 0.648959 0.295912 0.839020 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4881(4) 0.3770(4) 0.8360(4) 0.0346(10) Uani 1 1 d . . . . .
H26 H 0.444716 0.326502 0.826077 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4298(4) 0.4669(4) 0.8424(4) 0.0348(10) Uani 1 1 d . . . . .
H27 H 0.345947 0.478707 0.838001 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4949(4) 0.5416(3) 0.8557(4) 0.0297(9) Uani 1 1 d . . . . .
C29 C 0.4416(4) 0.6370(4) 0.8671(4) 0.0360(10) Uani 1 1 d . . . . .
H29 H 0.358559 0.654276 0.861212 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5090(4) 0.7022(4) 0.8860(4) 0.0352(10) Uani 1 1 d . . . . .
H30 H 0.472288 0.764594 0.893470 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6339(4) 0.6789(3) 0.8950(4) 0.0324(10) Uani 1 1 d . . . . .
C32 C 0.7085(5) 0.7400(4) 0.9199(4) 0.0394(11) Uani 1 1 d . . . . .
H32 H 0.676158 0.802404 0.929708 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8260(5) 0.7099(4) 0.9300(5) 0.0445(12) Uani 1 1 d . . . . .
H33 H 0.875596 0.750324 0.948092 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8739(5) 0.6185(4) 0.9134(4) 0.0394(11) Uani 1 1 d . . . . .
H34 H 0.956708 0.599231 0.918734 0.047 Uiso 1 1 calc R U . . .
C35 C 0.6885(4) 0.5870(3) 0.8825(3) 0.0273(9) Uani 1 1 d . . . . .
C36 C 0.6167(4) 0.5182(3) 0.8638(3) 0.0264(8) Uani 1 1 d . . . . .
C38 C 0.8626(4) 0.1915(4) 0.9632(5) 0.0415(12) Uani 1 1 d . . . . .
C39 C 0.8353(4) 0.2247(4) 1.0580(5) 0.0430(12) Uani 1 1 d . . . . .
C40 C 1.0757(4) 0.4950(5) 0.7739(5) 0.0416(12) Uani 1 1 d . . . . .
C41 C 0.9960(4) 0.5320(5) 0.6815(5) 0.0414(12) Uani 1 1 d . . . . .
N4 N 0.5456(6) 0.2298(4) 0.6316(3) 0.0538(14) Uani 1 1 d . . . . .
N3 N 0.3432(4) 0.1451(4) 0.7609(4) 0.0421(10) Uani 1 1 d . . . . .
N6 N 0.8069(3) 0.5584(3) 0.8906(3) 0.0307(8) Uani 1 1 d . . . . .
N5 N 0.6741(3) 0.4274(3) 0.8578(3) 0.0276(7) Uani 1 1 d . . . . .
N1 N 0.7188(4) 0.0167(3) 0.7459(4) 0.0411(10) Uani 1 1 d . . . . .
N2 N 0.5205(4) -0.0301(3) 0.6877(3) 0.0401(10) Uani 1 1 d . . . . .
O1 O 0.5619(3) 0.1185(2) 0.8972(3) 0.0332(7) Uani 1 1 d . . . . .
O2 O 0.5278(3) 0.0688(2) 1.0743(3) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.8730(3) 0.2735(3) 0.8695(3) 0.0413(8) Uani 1 1 d . . . . .
O4 O 0.8713(4) 0.0966(3) 0.9791(4) 0.0599(12) Uani 1 1 d . . . . .
O5 O 0.8199(4) 0.1571(3) 1.1519(3) 0.0537(10) Uani 1 1 d . . . . .
O6 O 0.8352(3) 0.3299(3) 1.0269(3) 0.0362(7) Uani 1 1 d . . . . .
O7 O 1.0256(3) 0.4350(3) 0.8670(3) 0.0398(8) Uani 1 1 d . . . . .
O8 O 1.1785(3) 0.5264(4) 0.7531(4) 0.0601(12) Uani 1 1 d . . . . .
O9 O 1.0331(4) 0.5875(4) 0.5890(4) 0.0600(11) Uani 1 1 d . . . . .
O10 O 0.8859(3) 0.4976(3) 0.7148(3) 0.0355(7) Uani 1 1 d . . . . .
O11 O 0.8325(6) 0.2408(5) 1.3085(6) 0.0937(19) Uani 1 1 d D . . . .
Cr1 Cr 0.85549(6) 0.41668(6) 0.87077(6) 0.0310(2) Uani 1 1 d . . . . .
Mn1 Mn 0.52844(7) 0.07012(6) 0.77627(6) 0.03123(19) Uani 1 1 d . . . . .
O12A O 0.8324(14) 0.3201(13) 0.6332(12) 0.175(6) Uani 0.7 1 d . . P . .
O12B O 0.893(3) 0.202(2) 0.499(2) 0.140(10) Uiso 0.3 1 d . . P . .
H11A H 0.825(14) 0.216(10) 1.263(8) 0.210 Uiso 1 1 d D U . . .
H11B H 0.817(14) 0.307(4) 1.298(10) 0.210 Uiso 1 1 d D U . . .


_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
C1 N1 1.327(7) . ?
C1 C2 1.401(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(12) . ?
C3 H3 0.9500 . ?
C4 C12 1.416(8) . ?
C4 C5 1.443(11) . ?
C5 C6 1.326(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(13) . ?
C6 H6 0.9500 . ?
C7 C11 1.401(7) . ?
C7 C8 1.412(12) . ?
C8 C9 1.342(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.324(7) . ?
C10 H10 0.9500 . ?
C11 N2 1.376(8) . ?
C11 C12 1.422(8) . ?
C12 N1 1.361(6) . ?
C22 N4 1.350(9) . ?
C22 C21 1.403(12) . ?
C22 H22 0.9500 . ?
C21 C20 1.37(2) . ?
C21 H21 0.9500 . ?
C20 C19 1.399(19) . ?
C20 H20 0.9500 . ?
C19 C24 1.398(8) . ?
C19 C18 1.43(2) . ?
C18 C17 1.28(3) . ?
C18 H18 0.9500 . ?
C17 C16 1.472(17) . ?
C17 H17 0.9500 . ?
C16 C15 1.374(17) . ?
C16 C23 1.418(10) . ?
C15 C14 1.343(17) . ?
C15 H15 0.9500 . ?
C14 C13 1.410(10) . ?
C14 H14 0.9500 . ?
C13 N3 1.329(8) . ?
C13 H13 0.9500 . ?
C23 N3 1.359(7) . ?
C23 C24 1.432(10) . ?
C24 N4 1.347(10) . ?
C37 O2 1.236(5) . ?
C37 O1 1.247(6) . ?
C37 C37 1.576(8) 2_657 ?
C25 N5 1.330(6) . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(7) . ?
C27 H27 0.9500 . ?
C28 C36 1.389(6) . ?
C28 C29 1.441(6) . ?
C29 C30 1.354(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(7) . ?
C30 H30 0.9500 . ?
C31 C35 1.410(6) . ?
C31 C32 1.413(7) . ?
C32 C33 1.357(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(7) . ?
C33 H33 0.9500 . ?
C34 N6 1.328(6) . ?
C34 H34 0.9500 . ?
C35 N6 1.360(6) . ?
C35 C36 1.424(6) . ?
C36 N5 1.370(5) . ?
C38 O4 1.212(6) . ?
C38 O3 1.289(7) . ?
C38 C39 1.544(8) . ?
C39 O5 1.219(7) . ?
C39 O6 1.308(6) . ?
C40 O8 1.227(6) . ?
C40 O7 1.267(7) . ?
C40 C41 1.540(7) . ?
C41 O9 1.202(7) . ?
C41 O10 1.318(6) . ?
N4 Mn1 2.226(5) . ?
N3 Mn1 2.231(5) . ?
N6 Cr1 2.080(4) . ?
N5 Cr1 2.066(4) . ?
N1 Mn1 2.239(5) . ?
N2 Mn1 2.212(4) . ?
O1 Mn1 2.134(4) . ?
O2 Mn1 2.168(4) 2_657 ?
O3 Cr1 1.953(4) . ?
O6 Cr1 1.946(4) . ?
O7 Cr1 1.952(4) . ?
O10 Cr1 1.939(4) . ?
O11 H11A 0.85(2) . ?
O11 H11B 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.7(6) . . ?
C3 C4 C5 123.9(7) . . ?
C12 C4 C5 118.2(8) . . ?
C6 C5 C4 121.2(8) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.8(7) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 116.5(7) . . ?
C11 C7 C6 118.7(7) . . ?
C8 C7 C6 124.8(7) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.8(7) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N2 C11 C7 121.9(6) . . ?
N2 C11 C12 118.2(4) . . ?
C7 C11 C12 119.9(6) . . ?
N1 C12 C4 122.1(6) . . ?
N1 C12 C11 117.7(5) . . ?
C4 C12 C11 120.2(5) . . ?
N4 C22 C21 121.9(11) . . ?
N4 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C20 C21 C22 118.0(10) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C20 C19 122.0(8) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C24 C19 C20 116.1(11) . . ?
C24 C19 C18 118.9(12) . . ?
C20 C19 C18 125.0(10) . . ?
C17 C18 C19 121.7(12) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C17 C16 123.6(13) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C15 C16 C23 118.7(9) . . ?
C15 C16 C17 125.9(11) . . ?
C23 C16 C17 115.4(12) . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C14 C13 119.5(10) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C13 C14 121.6(8) . . ?
N3 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
N3 C23 C16 120.5(8) . . ?
N3 C23 C24 118.8(5) . . ?
C16 C23 C24 120.8(7) . . ?
N4 C24 C19 123.4(9) . . ?
N4 C24 C23 117.0(5) . . ?
C19 C24 C23 119.6(8) . . ?
O2 C37 O1 126.6(4) . . ?
O2 C37 C37 116.7(5) . 2_657 ?
O1 C37 C37 116.6(5) . 2_657 ?
N5 C25 C26 121.7(4) . . ?
N5 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C36 C28 C27 117.4(4) . . ?
C36 C28 C29 118.8(4) . . ?
C27 C28 C29 123.8(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C35 C31 C32 116.3(4) . . ?
C35 C31 C30 119.3(4) . . ?
C32 C31 C30 124.4(4) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
N6 C34 C33 122.0(5) . . ?
N6 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
N6 C35 C31 123.1(4) . . ?
N6 C35 C36 117.8(4) . . ?
C31 C35 C36 119.1(4) . . ?
N5 C36 C28 122.8(4) . . ?
N5 C36 C35 116.1(4) . . ?
C28 C36 C35 121.0(4) . . ?
O4 C38 O3 125.3(5) . . ?
O4 C38 C39 121.4(6) . . ?
O3 C38 C39 113.3(4) . . ?
O5 C39 O6 124.8(5) . . ?
O5 C39 C38 121.7(5) . . ?
O6 C39 C38 113.4(5) . . ?
O8 C40 O7 126.0(5) . . ?
O8 C40 C41 119.1(5) . . ?
O7 C40 C41 114.9(4) . . ?
O9 C41 O10 124.8(5) . . ?
O9 C41 C40 121.8(5) . . ?
O10 C41 C40 113.4(5) . . ?
C24 N4 C22 118.7(6) . . ?
C24 N4 Mn1 115.3(4) . . ?
C22 N4 Mn1 125.6(6) . . ?
C13 N3 C23 119.3(6) . . ?
C13 N3 Mn1 126.7(4) . . ?
C23 N3 Mn1 113.8(4) . . ?
C34 N6 C35 118.6(4) . . ?
C34 N6 Cr1 128.8(3) . . ?
C35 N6 Cr1 112.5(3) . . ?
C25 N5 C36 118.3(4) . . ?
C25 N5 Cr1 128.1(3) . . ?
C36 N5 Cr1 113.6(3) . . ?
C1 N1 C12 117.8(5) . . ?
C1 N1 Mn1 127.7(4) . . ?
C12 N1 Mn1 114.5(4) . . ?
C10 N2 C11 119.2(5) . . ?
C10 N2 Mn1 126.1(4) . . ?
C11 N2 Mn1 114.7(3) . . ?
C37 O1 Mn1 114.7(3) . . ?
C37 O2 Mn1 114.0(3) . 2_657 ?
C38 O3 Cr1 115.5(3) . . ?
C39 O6 Cr1 114.9(3) . . ?
C40 O7 Cr1 114.0(3) . . ?
C41 O10 Cr1 113.4(3) . . ?
H11A O11 H11B 124(6) . . ?
O10 Cr1 O6 176.11(14) . . ?
O10 Cr1 O7 83.85(16) . . ?
O6 Cr1 O7 93.27(17) . . ?
O10 Cr1 O3 95.07(17) . . ?
O6 Cr1 O3 82.64(16) . . ?
O7 Cr1 O3 96.66(15) . . ?
O10 Cr1 N5 89.57(16) . . ?
O6 Cr1 N5 93.64(16) . . ?
O7 Cr1 N5 169.60(15) . . ?
O3 Cr1 N5 91.92(14) . . ?
O10 Cr1 N6 91.89(16) . . ?
O6 Cr1 N6 90.83(16) . . ?
O7 Cr1 N6 92.25(15) . . ?
O3 Cr1 N6 169.22(16) . . ?
N5 Cr1 N6 79.89(15) . . ?
O1 Mn1 O2 77.41(15) . 2_657 ?
O1 Mn1 N2 161.29(14) . . ?
O2 Mn1 N2 88.80(17) 2_657 . ?
O1 Mn1 N4 99.40(17) . . ?
O2 Mn1 N4 166.70(17) 2_657 . ?
N2 Mn1 N4 96.82(18) . . ?
O1 Mn1 N3 94.81(15) . . ?
O2 Mn1 N3 92.74(17) 2_657 . ?
N2 Mn1 N3 98.47(17) . . ?
N4 Mn1 N3 74.5(2) . . ?
O1 Mn1 N1 94.90(16) . . ?
O2 Mn1 N1 99.87(17) 2_657 . ?
N2 Mn1 N1 74.84(17) . . ?
N4 Mn1 N1 93.2(2) . . ?
N3 Mn1 N1 165.50(17) . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.105


_exptl_crystal_preparation       'Magnetic properties'
