# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_1_4CH2Cl2_2EtOH
_database_code_depnum_ccdc_archive 'CCDC 2316071'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H66 Fe2 N8 O26 Zn4, 4(C H2 Cl2), 2(C2 H6 O)'
_chemical_formula_sum            'C96 H86 Cl8 Fe2 N8 O28 Zn4'
_chemical_formula_weight         2456.50

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'
Fe Fe 0.3463 0.8444 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.175(3)
_cell_length_b                   27.856(7)
_cell_length_c                   16.416(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.189(15)
_cell_angle_gamma                90
_cell_volume                     5118(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.05

_exptl_crystal_description       shunk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.488
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61656
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.462
_diffrn_reflns_theta_max         23.565
_diffrn_reflns_theta_full        23.565
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7381
_reflns_number_gt                5904
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'WingX, v.2021.3, (Farrugia)'
_computing_publication_material  'Mercury, 2023.3.1, CCDC'
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were 
assigned to ideal positions and refined isotropically using a riding 
model, except those on the ethanol, which can be located on the 
difference density map.
The lattice DCM molecule bearing Cl1 and Cl2 is disordered over 
two position with about 90%-10% relative occupancies. 
Considering the low occupancy of the second position, only one 
position was introduced and modelized, the maximum residual 
electronic density in the void space (corresponding to the 
second position) being only 1.1 electron.Ã?-3.
;
_vrf_THETM01_1_4CH2Cl2_2EtOH     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5625 
RESPONSE: The data were cut at 0.90 Angstrom as there is no diffraction above.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+60.2487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7381
_refine_ls_number_parameters     660
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.182
_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
Zn1 Zn 0.99737(9) 0.44410(3) 0.50326(6) 0.0187(3) Uani 1 1 d . . . . .
Zn2 Zn 0.60180(10) 0.37667(4) 0.33895(7) 0.0253(3) Uani 1 1 d . . . . .
Fe1 Fe 1.20029(11) 0.53296(4) 0.79032(8) 0.0207(3) Uani 1 1 d . . . . .
O1 O 1.1133(6) 0.5909(2) 0.7504(4) 0.0284(15) Uani 1 1 d . . . . .
O2 O 1.1164(5) 0.4879(2) 0.6892(4) 0.0219(13) Uani 1 1 d . . . . .
O3 O 1.0388(5) 0.4182(2) 0.6261(4) 0.0226(14) Uani 1 1 d . . . . .
O4 O 1.2775(6) 0.5549(2) 0.9127(4) 0.0247(14) Uani 1 1 d . . . . .
O5 O 1.3166(5) 0.5559(2) 0.7411(4) 0.0220(13) Uani 1 1 d . . . . .
O6 O 0.5784(5) 0.4457(2) 0.3414(4) 0.0246(14) Uani 1 1 d . . . . .
O7 O 1.0952(5) 0.49621(19) 0.4828(4) 0.0189(13) Uani 1 1 d . . . . .
O8 O 0.8505(5) 0.4037(2) 0.4373(4) 0.0202(13) Uani 1 1 d . . . . .
O9 O 0.7450(5) 0.3385(2) 0.3774(4) 0.0259(14) Uani 1 1 d . . . . .
O10 O 0.4718(6) 0.3437(2) 0.3677(4) 0.0358(16) Uani 1 1 d . . . . .
O11 O 0.6014(7) 0.3670(3) 0.4943(5) 0.0465(19) Uani 1 1 d . . . . .
O12 O 0.4463(8) 0.3274(3) 0.4882(5) 0.055(2) Uani 1 1 d . . . . .
O13 O 0.5170(6) 0.3560(2) 0.2110(4) 0.0298(15) Uani 1 1 d . U . . .
H13E H 0.548856 0.361934 0.171129 0.045 Uiso 1 1 d R U . . .
N1 N 1.0575(7) 0.5081(3) 0.8244(4) 0.0249(17) Uani 1 1 d . . . . .
N2 N 1.3312(7) 0.4752(3) 0.8369(4) 0.0240(17) Uani 1 1 d . . . . .
N3 N 1.0909(6) 0.3929(2) 0.4651(4) 0.0199(16) Uani 1 1 d . . . . .
N4 N 0.5080(8) 0.3456(3) 0.4531(6) 0.035(2) Uani 1 1 d . . . . .
C1 C 1.0376(9) 0.6120(3) 0.7768(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 1.0173(10) 0.6614(4) 0.7612(6) 0.037(3) Uani 1 1 d . . . . .
H2 H 1.058104 0.678056 0.732648 0.045 Uiso 1 1 calc R U . . .
C3 C 0.9384(10) 0.6853(4) 0.7872(7) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.930648 0.718431 0.779782 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8690(11) 0.6610(4) 0.8249(7) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.813469 0.677441 0.840177 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8843(9) 0.6128(4) 0.8387(7) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.838111 0.596226 0.863084 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9696(8) 0.5875(3) 0.8165(6) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.9787(9) 0.5362(4) 0.8324(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.922184 0.522279 0.850100 0.038 Uiso 1 1 calc R U . . .
C8 C 1.0544(9) 0.4584(3) 0.8370(6) 0.027(2) Uani 1 1 d . . . . .
C9 C 1.0426(10) 0.4397(4) 0.9127(6) 0.039(3) Uani 1 1 d . . . . .
H9 H 1.034865 0.460117 0.954902 0.047 Uiso 1 1 calc R U . . .
C10 C 1.0428(12) 0.3911(4) 0.9235(7) 0.051(3) Uani 1 1 d . . . . .
H10 H 1.033547 0.378752 0.973027 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0562(11) 0.3597(4) 0.8631(7) 0.045(3) Uani 1 1 d . . . . .
H11 H 1.057532 0.326688 0.872258 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0679(9) 0.3783(4) 0.7875(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 1.075992 0.357676 0.745717 0.039 Uiso 1 1 calc R U . . .
C13 C 1.0674(8) 0.4272(3) 0.7753(6) 0.025(2) Uani 1 1 d . . . . .
C14 C 1.0750(8) 0.4463(3) 0.6913(5) 0.023(2) Uani 1 1 d . . . . .
C15 C 1.3038(8) 0.5268(3) 0.9836(5) 0.022(2) Uani 1 1 d . . . . .
C16 C 1.2851(9) 0.5444(4) 1.0583(6) 0.034(2) Uani 1 1 d . . . . .
H16 H 1.254499 0.575097 1.056837 0.040 Uiso 1 1 calc R U . . .
C17 C 1.3117(9) 0.5164(4) 1.1328(6) 0.037(3) Uani 1 1 d . . . . .
H17 H 1.297719 0.528291 1.180768 0.045 Uiso 1 1 calc R U . . .
C18 C 1.3589(8) 0.4708(4) 1.1372(6) 0.033(2) Uani 1 1 d . . . . .
H18 H 1.376863 0.452370 1.188041 0.039 Uiso 1 1 calc R U . . .
C19 C 1.3790(9) 0.4530(4) 1.0672(6) 0.033(2) Uani 1 1 d . . . . .
H19 H 1.411430 0.422407 1.070850 0.039 Uiso 1 1 calc R U . . .
C20 C 1.3514(8) 0.4801(3) 0.9891(6) 0.024(2) Uani 1 1 d . . . . .
C21 C 1.3768(8) 0.4596(3) 0.9176(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 1.429096 0.433707 0.930295 0.031 Uiso 1 1 calc R U . . .
C22 C 1.3630(8) 0.4519(3) 0.7711(6) 0.024(2) Uani 1 1 d . . . . .
C23 C 1.3730(8) 0.4020(3) 0.7701(6) 0.031(2) Uani 1 1 d . . . . .
H23 H 1.360514 0.383525 0.812846 0.037 Uiso 1 1 calc R U . . .
C24 C 1.4017(9) 0.3800(4) 0.7048(6) 0.035(2) Uani 1 1 d . . . . .
H24 H 1.412207 0.346927 0.705913 0.041 Uiso 1 1 calc R U . . .
C25 C 1.4148(9) 0.4069(3) 0.6382(7) 0.034(2) Uani 1 1 d . . . . .
H25 H 1.431283 0.391673 0.593869 0.041 Uiso 1 1 calc R U . . .
C26 C 1.4035(8) 0.4557(3) 0.6376(6) 0.025(2) Uani 1 1 d . . . . .
H26 H 1.413829 0.473583 0.593240 0.031 Uiso 1 1 calc R U . . .
C27 C 1.3764(8) 0.4793(3) 0.7036(5) 0.021(2) Uani 1 1 d . . . . .
C28 C 1.3706(8) 0.5328(3) 0.7007(5) 0.021(2) Uani 1 1 d . . . . .
C29 C 1.1721(8) 0.4932(3) 0.4421(5) 0.021(2) Uani 1 1 d . . . . .
C30 C 1.2250(8) 0.5357(3) 0.4275(6) 0.025(2) Uani 1 1 d . . . . .
H30 H 1.204903 0.565015 0.444945 0.030 Uiso 1 1 calc R U . . .
C31 C 1.3056(8) 0.5343(3) 0.3880(6) 0.028(2) Uani 1 1 d . . . . .
H31 H 1.339390 0.562768 0.379251 0.033 Uiso 1 1 calc R U . . .
C32 C 1.3381(8) 0.4904(3) 0.3603(6) 0.026(2) Uani 1 1 d . . . . .
H32 H 1.392810 0.489519 0.333677 0.032 Uiso 1 1 calc R U . . .
C33 C 1.2863(8) 0.4493(3) 0.3742(6) 0.026(2) Uani 1 1 d . . . . .
H33 H 1.306096 0.420195 0.355805 0.032 Uiso 1 1 calc R U . . .
C34 C 1.2040(8) 0.4494(3) 0.4152(5) 0.0183(19) Uani 1 1 d . . . . .
C35 C 1.1648(8) 0.4027(3) 0.4281(5) 0.023(2) Uani 1 1 d . . . . .
H35 H 1.195270 0.376743 0.407895 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0680(8) 0.3434(3) 0.4749(5) 0.0205(19) Uani 1 1 d . . . . .
C37 C 1.1624(9) 0.3109(3) 0.5069(6) 0.028(2) Uani 1 1 d . . . . .
H37 H 1.240365 0.321414 0.521432 0.034 Uiso 1 1 calc R U . . .
C38 C 1.1408(9) 0.2633(3) 0.5171(6) 0.031(2) Uani 1 1 d . . . . .
H38 H 1.204767 0.242133 0.538925 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0272(8) 0.2464(3) 0.4961(6) 0.030(2) Uani 1 1 d . . . . .
H39 H 1.014034 0.214023 0.502824 0.036 Uiso 1 1 calc R U . . .
C40 C 0.9309(9) 0.2787(3) 0.4640(6) 0.028(2) Uani 1 1 d . . . . .
H40 H 0.853309 0.267705 0.449089 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9514(8) 0.3275(3) 0.4545(5) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.8444(8) 0.3601(3) 0.4212(5) 0.020(2) Uani 1 1 d . . . . .
C43 C 0.5280(18) 0.2673(5) 0.2245(11) 0.096(6) Uani 1 1 d . U . . .
H44A H 0.585532 0.263418 0.198388 0.145 Uiso 1 1 calc R U . . .
H44B H 0.477818 0.239421 0.212419 0.145 Uiso 1 1 calc R U . . .
H44C H 0.568833 0.271317 0.287375 0.145 Uiso 1 1 calc R U . . .
C44 C 0.4534(12) 0.3105(5) 0.1860(8) 0.058(3) Uani 1 1 d . U . . .
H45A H 0.420435 0.307766 0.121955 0.070 Uiso 1 1 calc R U . . .
H45B H 0.386952 0.310786 0.204615 0.070 Uiso 1 1 calc R U . . .
O14 O 0.5998(6) 0.3623(2) 0.0819(4) 0.0333(16) Uani 1 1 d . . . . .
H14E H 0.647836 0.387911 0.094983 0.050 Uiso 1 1 d R U . . .
C47 C 0.7271(15) 0.3224(5) 0.0198(11) 0.083(5) Uani 1 1 d . . . . .
H48A H 0.665015 0.325069 -0.038387 0.125 Uiso 1 1 calc R U . . .
H48B H 0.771311 0.293331 0.023766 0.125 Uiso 1 1 calc R U . . .
H48C H 0.779864 0.349436 0.030923 0.125 Uiso 1 1 calc R U . . .
C48 C 0.6728(10) 0.3213(4) 0.0871(9) 0.050(3) Uani 1 1 d . . . . .
H49A H 0.624657 0.292538 0.078538 0.060 Uiso 1 1 calc R U . . .
H49B H 0.736055 0.319796 0.145900 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7360(5) 0.3409(2) 0.7925(4) 0.1221(19) Uani 1 1 d . . . . .
Cl2 Cl 0.8399(4) 0.28565(15) 0.6906(3) 0.1029(15) Uani 1 1 d . . . . .
C45 C 0.7623(16) 0.3377(6) 0.6969(10) 0.093(5) Uani 1 1 d . . . . .
H46A H 0.808156 0.365620 0.693731 0.111 Uiso 1 1 calc R U . . .
H46B H 0.686494 0.338688 0.646174 0.111 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2553(3) 0.21906(12) 0.2454(2) 0.0630(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3769(5) 0.19923(16) 0.4345(3) 0.1004(15) Uani 1 1 d . . . . .
C46 C 0.3003(15) 0.2405(5) 0.3531(8) 0.084(5) Uani 1 1 d . . . . .
H47A H 0.350887 0.268373 0.359661 0.100 Uiso 1 1 calc R U . . .
H47B H 0.230099 0.251021 0.362404 0.100 Uiso 1 1 calc R 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
Zn1 O7 1.988(6) . ?
Zn1 O3 2.010(5) . ?
Zn1 O8 2.027(6) . ?
Zn1 N3 2.070(7) . ?
Zn1 O7 2.071(5) 3_766 ?
Zn1 Zn1 3.118(2) 3_766 ?
Zn2 O9 1.924(6) . ?
Zn2 O6 1.946(6) . ?
Zn2 O13 2.025(6) . ?
Zn2 O10 2.040(7) . ?
Fe1 O1 1.900(6) . ?
Fe1 O4 1.951(6) . ?
Fe1 O5 1.992(6) . ?
Fe1 O2 2.011(6) . ?
Fe1 N1 2.140(8) . ?
Fe1 N2 2.181(8) . ?
O1 C1 1.304(11) . ?
O2 C14 1.269(11) . ?
O3 C14 1.258(11) . ?
O4 C15 1.333(10) . ?
O5 C28 1.277(10) . ?
O6 C28 1.249(10) 3_766 ?
O7 C29 1.350(10) . ?
O8 C42 1.239(10) . ?
O9 C42 1.287(10) . ?
O10 N4 1.294(10) . ?
O11 N4 1.225(11) . ?
O12 N4 1.223(10) . ?
O13 C44 1.459(14) . ?
O13 H13E 0.8985 . ?
N1 C7 1.284(12) . ?
N1 C8 1.402(12) . ?
N2 C21 1.292(11) . ?
N2 C22 1.438(11) . ?
N3 C35 1.299(11) . ?
N3 C36 1.429(11) . ?
C1 C2 1.402(14) . ?
C1 C6 1.415(14) . ?
C2 C3 1.370(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(14) . ?
C7 H7 0.9300 . ?
C8 C13 1.390(12) . ?
C8 C9 1.407(12) . ?
C9 C10 1.365(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.513(12) . ?
C15 C20 1.411(13) . ?
C15 C16 1.419(12) . ?
C16 C17 1.377(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.446(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(13) . ?
C22 C27 1.408(12) . ?
C23 C24 1.394(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.413(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.493(12) . ?
C29 C34 1.402(12) . ?
C29 C30 1.412(12) . ?
C30 C31 1.374(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.413(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.411(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.432(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(12) . ?
C36 C41 1.396(13) . ?
C37 C38 1.373(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.406(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.503(12) . ?
C43 C44 1.49(2) . ?
C43 H44A 0.9600 . ?
C43 H44B 0.9600 . ?
C43 H44C 0.9600 . ?
C44 H45A 0.9700 . ?
C44 H45B 0.9700 . ?
O14 C48 1.428(12) . ?
O14 H14E 0.8930 . ?
C47 C48 1.495(17) . ?
C47 H48A 0.9600 . ?
C47 H48B 0.9600 . ?
C47 H48C 0.9600 . ?
C48 H49A 0.9700 . ?
C48 H49B 0.9700 . ?
Cl1 C45 1.723(18) . ?
Cl2 C45 1.756(15) . ?
C45 H46A 0.9700 . ?
C45 H46B 0.9700 . ?
Cl3 C46 1.739(13) . ?
Cl4 C46 1.731(14) . ?
C46 H47A 0.9700 . ?
C46 H47B 0.9700 . ?

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
O7 Zn1 O3 120.1(2) . . ?
O7 Zn1 O8 140.9(2) . . ?
O3 Zn1 O8 99.0(2) . . ?
O7 Zn1 N3 90.9(3) . . ?
O3 Zn1 N3 96.0(2) . . ?
O8 Zn1 N3 86.0(3) . . ?
O7 Zn1 O7 79.7(2) . 3_766 ?
O3 Zn1 O7 96.3(2) . 3_766 ?
O8 Zn1 O7 95.8(2) . 3_766 ?
N3 Zn1 O7 167.1(2) . 3_766 ?
O7 Zn1 Zn1 40.81(16) . 3_766 ?
O3 Zn1 Zn1 113.15(17) . 3_766 ?
O8 Zn1 Zn1 124.15(17) . 3_766 ?
N3 Zn1 Zn1 131.1(2) . 3_766 ?
O7 Zn1 Zn1 38.86(15) 3_766 3_766 ?
O9 Zn2 O6 131.3(3) . . ?
O9 Zn2 O13 102.1(3) . . ?
O6 Zn2 O13 106.4(3) . . ?
O9 Zn2 O10 111.1(3) . . ?
O6 Zn2 O10 107.9(3) . . ?
O13 Zn2 O10 89.2(3) . . ?
O1 Fe1 O4 93.8(3) . . ?
O1 Fe1 O5 88.6(3) . . ?
O4 Fe1 O5 100.7(3) . . ?
O1 Fe1 O2 102.3(3) . . ?
O4 Fe1 O2 158.1(2) . . ?
O5 Fe1 O2 94.4(2) . . ?
O1 Fe1 N1 88.0(3) . . ?
O4 Fe1 N1 86.8(3) . . ?
O5 Fe1 N1 172.0(3) . . ?
O2 Fe1 N1 79.2(2) . . ?
O1 Fe1 N2 168.3(3) . . ?
O4 Fe1 N2 83.1(3) . . ?
O5 Fe1 N2 80.9(2) . . ?
O2 Fe1 N2 83.8(2) . . ?
N1 Fe1 N2 103.1(3) . . ?
C1 O1 Fe1 129.8(6) . . ?
C14 O2 Fe1 128.7(5) . . ?
C14 O3 Zn1 119.6(5) . . ?
C15 O4 Fe1 124.7(5) . . ?
C28 O5 Fe1 130.0(6) . . ?
C28 O6 Zn2 110.7(5) 3_766 . ?
C29 O7 Zn1 128.1(5) . . ?
C29 O7 Zn1 128.2(5) . 3_766 ?
Zn1 O7 Zn1 100.3(2) . 3_766 ?
C42 O8 Zn1 128.6(6) . . ?
C42 O9 Zn2 117.1(5) . . ?
N4 O10 Zn2 105.5(6) . . ?
C44 O13 Zn2 122.4(6) . . ?
C44 O13 H13E 106.7 . . ?
Zn2 O13 H13E 120.9 . . ?
C7 N1 C8 121.4(8) . . ?
C7 N1 Fe1 123.2(7) . . ?
C8 N1 Fe1 115.4(6) . . ?
C21 N2 C22 119.0(8) . . ?
C21 N2 Fe1 124.5(6) . . ?
C22 N2 Fe1 116.4(5) . . ?
C35 N3 C36 117.1(7) . . ?
C35 N3 Zn1 124.2(6) . . ?
C36 N3 Zn1 118.5(5) . . ?
O12 N4 O11 123.4(9) . . ?
O12 N4 O10 118.9(9) . . ?
O11 N4 O10 117.7(8) . . ?
O1 C1 C2 118.6(9) . . ?
O1 C1 C6 123.6(9) . . ?
C2 C1 C6 117.8(9) . . ?
C3 C2 C1 121.0(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.3(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.8(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.0(9) . . ?
C1 C6 C7 122.8(8) . . ?
C5 C6 C7 117.1(9) . . ?
N1 C7 C6 126.1(9) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C13 C8 N1 119.4(8) . . ?
C13 C8 C9 119.5(9) . . ?
N1 C8 C9 121.0(8) . . ?
C10 C9 C8 119.2(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.0(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.8(10) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.4(8) . . ?
C12 C13 C14 118.8(8) . . ?
C8 C13 C14 120.7(8) . . ?
O3 C14 O2 123.7(7) . . ?
O3 C14 C13 115.4(8) . . ?
O2 C14 C13 120.8(8) . . ?
O4 C15 C20 123.2(8) . . ?
O4 C15 C16 119.1(8) . . ?
C20 C15 C16 117.7(8) . . ?
C17 C16 C15 120.7(9) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.0(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.9(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 119.8(8) . . ?
C19 C20 C21 118.4(9) . . ?
C15 C20 C21 121.7(8) . . ?
N2 C21 C20 123.9(9) . . ?
N2 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C27 119.6(8) . . ?
C23 C22 N2 120.6(8) . . ?
C27 C22 N2 119.7(7) . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.8(9) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.1(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.6(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.1(8) . . ?
C22 C27 C28 123.2(7) . . ?
C26 C27 C28 117.6(8) . . ?
O6 C28 O5 121.0(8) 3_766 . ?
O6 C28 C27 118.0(8) 3_766 . ?
O5 C28 C27 121.0(8) . . ?
O7 C29 C34 122.8(8) . . ?
O7 C29 C30 118.9(8) . . ?
C34 C29 C30 118.3(8) . . ?
C31 C30 C29 121.0(8) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.2(8) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.7(8) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 C34 122.5(8) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C33 119.3(8) . . ?
C29 C34 C35 126.5(8) . . ?
C33 C34 C35 114.1(7) . . ?
N3 C35 C34 126.3(8) . . ?
N3 C35 H35 116.8 . . ?
C34 C35 H35 116.8 . . ?
C37 C36 C41 119.7(8) . . ?
C37 C36 N3 120.1(8) . . ?
C41 C36 N3 120.2(7) . . ?
C38 C37 C36 120.2(9) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 121.7(9) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 118.9(9) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C36 C41 C40 119.2(8) . . ?
C36 C41 C42 123.4(8) . . ?
C40 C41 C42 117.4(8) . . ?
O8 C42 O9 122.8(8) . . ?
O8 C42 C41 123.0(8) . . ?
O9 C42 C41 114.2(8) . . ?
C44 C43 H44A 109.5 . . ?
C44 C43 H44B 109.5 . . ?
H44A C43 H44B 109.5 . . ?
C44 C43 H44C 109.5 . . ?
H44A C43 H44C 109.5 . . ?
H44B C43 H44C 109.5 . . ?
O13 C44 C43 114.5(11) . . ?
O13 C44 H45A 108.6 . . ?
C43 C44 H45A 108.6 . . ?
O13 C44 H45B 108.6 . . ?
C43 C44 H45B 108.6 . . ?
H45A C44 H45B 107.6 . . ?
C48 O14 H14E 107.0 . . ?
C48 C47 H48A 109.5 . . ?
C48 C47 H48B 109.5 . . ?
H48A C47 H48B 109.5 . . ?
C48 C47 H48C 109.5 . . ?
H48A C47 H48C 109.5 . . ?
H48B C47 H48C 109.5 . . ?
O14 C48 C47 112.7(10) . . ?
O14 C48 H49A 109.1 . . ?
C47 C48 H49A 109.1 . . ?
O14 C48 H49B 109.1 . . ?
C47 C48 H49B 109.1 . . ?
H49A C48 H49B 107.8 . . ?
Cl1 C45 Cl2 113.2(9) . . ?
Cl1 C45 H46A 108.9 . . ?
Cl2 C45 H46A 108.9 . . ?
Cl1 C45 H46B 108.9 . . ?
Cl2 C45 H46B 108.9 . . ?
H46A C45 H46B 107.8 . . ?
Cl4 C46 Cl3 114.5(8) . . ?
Cl4 C46 H47A 108.6 . . ?
Cl3 C46 H47A 108.6 . . ?
Cl4 C46 H47B 108.6 . . ?
Cl3 C46 H47B 108.6 . . ?
H47A C46 H47B 107.6 . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_3_4CH2Cl2_2EtOH
_database_code_depnum_ccdc_archive 'CCDC 2316072'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H60 Cl6 Fe2 N8 O26 Zn4, 4(C H2 Cl2), 2(C2 H6 O)'
_chemical_formula_sum            'C96 H80 Cl14 Fe2 N8 O28 Zn4'
_chemical_formula_weight         2663.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.2993(11)
_cell_length_b                   15.6707(13)
_cell_length_c                   15.6934(13)
_cell_angle_alpha                67.497(3)
_cell_angle_beta                 72.688(3)
_cell_angle_gamma                83.591(3)
_cell_volume                     2667.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6023
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.47

_exptl_crystal_description       shunk
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.579
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55061
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         21.528
_diffrn_reflns_theta_full        21.529
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6132
_reflns_number_gt                4791
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'WingX, v.2021.3, (Farrugia)'
_computing_publication_material  'Mercury, 2023.3.1, CCDC'
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were 
assigned to ideal positions and refined isotropically using a riding 
model, except those on the ethanol molecules, which were located on the 
difference density map and were introduced and refined using DFIX 
constraints. The lattice ethanol molecule bearing O14 was found to be 
disordered over two positions, named A and B respectively, with ca. 0.6/0.4
relative occupancies. The two parts were refined using EADP and SADI 
consraints and restraints. 
;
_vrf_THETM01_3_4CH2Cl2_2EtOH     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5163
RESPONSE: The data were cut at 1.0 Angstrom as there is no diffraction above.
This results in a low thetamax value as well as poor resolution and 
data/parameters ratio.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+8.8170P] 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         6132
_refine_ls_number_parameters     687
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_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
Zn1 Zn 0.49241(5) 0.60665(4) 0.96387(5) 0.01475(19) Uani 1 1 d . . . . .
Zn2 Zn 0.25583(6) 0.73651(4) 0.74460(5) 0.0208(2) Uani 1 1 d . . . . .
Fe1 Fe 0.57882(6) 0.58377(5) 0.67604(6) 0.0156(2) Uani 1 1 d . . . . .
Cl1 Cl 0.99849(12) 0.30319(10) 0.56484(11) 0.0264(4) Uani 1 1 d . . . . .
Cl2 Cl 0.31430(13) 0.15107(10) 0.89921(12) 0.0320(4) Uani 1 1 d . . . . .
Cl3 Cl 0.69018(15) 1.03510(11) 0.86620(14) 0.0429(5) Uani 1 1 d . . . . .
Cl7 Cl 1.04386(17) 1.22925(13) 0.82349(14) 0.0501(5) Uani 1 1 d . . . . .
Cl4 Cl 0.0698(2) 1.05265(14) 0.61740(15) 0.0643(6) Uani 1 1 d . . . . .
Cl6 Cl 0.86792(19) 1.09471(16) 0.95539(16) 0.0705(7) Uani 1 1 d . . . . .
Cl5 Cl 0.1305(2) 0.99260(15) 0.79885(17) 0.0685(6) Uani 1 1 d . . . . .
O2 O 0.5652(3) 0.4961(3) 0.8130(3) 0.0150(9) Uani 1 1 d . . . . .
O6 O 0.2360(3) 0.6016(2) 0.7942(3) 0.0173(6) Uani 1 1 d . . . . .
O5 O 0.4139(3) 0.6153(2) 0.7058(3) 0.0173(6) Uani 1 1 d . . . . .
O3 O 0.5811(3) 0.3569(2) 0.9224(3) 0.0172(9) Uani 1 1 d . . . . .
O7 O 0.6109(3) 0.5085(2) 0.9840(3) 0.0155(9) Uani 1 1 d . . . . .
O8 O 0.4080(3) 0.6840(3) 0.8671(3) 0.0180(9) Uani 1 1 d . . . . .
O4 O 0.6223(3) 0.6213(3) 0.5365(3) 0.0202(9) Uani 1 1 d . . . . .
O1 O 0.6083(3) 0.7022(2) 0.6716(3) 0.0202(10) Uani 1 1 d . . . . .
O9 O 0.3592(3) 0.8100(3) 0.7595(3) 0.0229(10) Uani 1 1 d . . . . .
O10 O 0.0961(3) 0.7886(3) 0.7562(3) 0.0265(10) Uani 1 1 d . . . . .
O13 O 0.2910(3) 0.7778(3) 0.5982(3) 0.0280(10) Uani 1 1 d D . . . .
O12 O -0.0434(4) 0.8083(3) 0.8710(3) 0.0369(12) Uani 1 1 d . . . . .
O11 O 0.1157(4) 0.7458(3) 0.8982(3) 0.0366(12) Uani 1 1 d . . . . .
N1 N 0.7520(4) 0.5510(3) 0.6720(3) 0.0149(11) Uani 1 1 d . . . . .
O14 O 0.4931(4) 0.7717(3) 0.4718(3) 0.0393(12) Uani 1 1 d D U . . .
N2 N 0.5086(4) 0.4627(3) 0.6693(3) 0.0157(11) Uani 1 1 d . . . . .
N3 N 0.6172(4) 0.7081(3) 0.8946(3) 0.0154(11) Uani 1 1 d . . . . .
C13 C 0.7050(4) 0.3899(4) 0.7680(4) 0.0149(14) Uani 1 1 d . . . . .
C34 C 0.7794(5) 0.6022(4) 0.8908(4) 0.0160(14) Uani 1 1 d . . . . .
C29 C 0.7224(5) 0.5156(4) 0.9441(4) 0.0144(13) Uani 1 1 d . . . . .
C27 C 0.3318(5) 0.4621(4) 0.7975(4) 0.0180(14) Uani 1 1 d . . . . .
N4 N 0.0537(5) 0.7809(3) 0.8445(4) 0.0301(14) Uani 1 1 d . . . . .
C8 C 0.7772(4) 0.4571(4) 0.6889(4) 0.0158(14) Uani 1 1 d . . . . .
C6 C 0.8132(5) 0.7049(4) 0.6419(4) 0.0175(14) Uani 1 1 d . . . . .
C35 C 0.7249(5) 0.6912(4) 0.8702(4) 0.0166(14) Uani 1 1 d . . . . .
H35 H 0.773696 0.743410 0.834670 0.020 Uiso 1 1 calc R U . . .
C20 C 0.6436(5) 0.4739(4) 0.5191(4) 0.0188(14) Uani 1 1 d . . . . .
C36 C 0.5818(5) 0.8021(4) 0.8699(4) 0.0171(14) Uani 1 1 d . . . . .
C1 C 0.7038(5) 0.7474(4) 0.6502(4) 0.0175(14) Uani 1 1 d . . . . .
C26 C 0.2460(5) 0.4123(4) 0.8754(4) 0.0167(14) Uani 1 1 d . . . . .
H26 H 0.189583 0.444642 0.907630 0.020 Uiso 1 1 calc R U . . .
C41 C 0.4847(4) 0.8319(4) 0.8365(4) 0.0173(14) Uani 1 1 d . . . . .
C33 C 0.8991(5) 0.6042(4) 0.8525(4) 0.0199(14) Uani 1 1 d . . . . .
H33 H 0.936630 0.662199 0.817225 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3290(5) 0.5646(4) 0.7634(4) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.8861(5) 0.3373(4) 0.6431(4) 0.0176(14) Uani 1 1 d . . . . .
C9 C 0.8691(4) 0.4296(4) 0.6268(4) 0.0160(14) Uani 1 1 d . . . . .
H9 H 0.918905 0.474402 0.574131 0.019 Uiso 1 1 calc R U . . .
C22 C 0.4154(5) 0.4139(4) 0.7488(4) 0.0167(14) Uani 1 1 d . . . . .
C37 C 0.6445(5) 0.8655(4) 0.8789(4) 0.0211(15) Uani 1 1 d . . . . .
H37 H 0.709505 0.845854 0.902407 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8296(5) 0.6078(4) 0.6579(4) 0.0168(14) Uani 1 1 d . . . . .
H7 H 0.903973 0.583638 0.658003 0.020 Uiso 1 1 calc R U . . .
C2 C 0.6974(5) 0.8413(4) 0.6376(4) 0.0216(15) Uani 1 1 d . . . . .
H2 H 0.625978 0.871794 0.639040 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7260(5) 0.2963(4) 0.7820(4) 0.0194(14) Uani 1 1 d . . . . .
H12 H 0.679212 0.250399 0.835985 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6104(5) 0.4167(4) 0.8389(4) 0.0148(14) Uani 1 1 d . . . . .
C24 C 0.3208(5) 0.2712(4) 0.8598(4) 0.0235(15) Uani 1 1 d . . . . .
C15 C 0.6767(5) 0.5678(4) 0.4881(4) 0.0188(14) Uani 1 1 d . . . . .
C19 C 0.7044(5) 0.4198(4) 0.4649(4) 0.0229(15) Uani 1 1 d . . . . .
H19 H 0.681618 0.357821 0.483445 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2391(5) 0.3170(4) 0.9085(4) 0.0216(15) Uani 1 1 d . . . . .
H25 H 0.179951 0.284113 0.963036 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9076(5) 0.7572(4) 0.6279(4) 0.0205(14) Uani 1 1 d . . . . .
H5 H 0.980269 0.728548 0.624261 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4102(5) 0.3177(4) 0.7827(4) 0.0194(14) Uani 1 1 d . . . . .
H23 H 0.467839 0.284221 0.753042 0.023 Uiso 1 1 calc R U . . .
C42 C 0.4143(5) 0.7697(4) 0.8204(4) 0.0177(14) Uani 1 1 d . . . . .
C32 C 0.9632(5) 0.5245(4) 0.8647(4) 0.0223(15) Uani 1 1 d . . . . .
H32 H 1.043621 0.527471 0.838496 0.027 Uiso 1 1 calc R U . . .
C30 C 0.7906(5) 0.4353(4) 0.9552(4) 0.0184(14) Uani 1 1 d . . . . .
H30 H 0.755070 0.376449 0.990398 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8982(5) 0.8481(4) 0.6193(4) 0.0260(16) Uani 1 1 d . . . . .
H4 H 0.962780 0.881697 0.610805 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6114(5) 0.9572(4) 0.8534(5) 0.0280(16) Uani 1 1 d . . . . .
C21 C 0.5503(5) 0.4321(4) 0.6016(4) 0.0187(14) Uani 1 1 d . . . . .
H21 H 0.517277 0.377968 0.606224 0.022 Uiso 1 1 calc R U . . .
C40 C 0.4542(5) 0.9242(4) 0.8116(4) 0.0241(15) Uani 1 1 d . . . . .
H40 H 0.389413 0.944693 0.788057 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8140(5) 0.2696(4) 0.7183(4) 0.0210(15) Uani 1 1 d . . . . .
H11 H 0.824831 0.206442 0.725795 0.025 Uiso 1 1 calc R U . . .
C39 C 0.5169(5) 0.9877(4) 0.8205(5) 0.0307(17) Uani 1 1 d . . . . .
H39 H 0.494820 1.050748 0.804207 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7904(5) 0.8902(4) 0.6236(4) 0.0272(16) Uani 1 1 d . . . . .
H3 H 0.782402 0.953326 0.616485 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7948(5) 0.4560(4) 0.3869(4) 0.0262(16) Uani 1 1 d . . . . .
H18 H 0.836987 0.418084 0.353550 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9079(5) 0.4401(4) 0.9159(4) 0.0250(15) Uani 1 1 d . . . . .
H31 H 0.950976 0.384736 0.924392 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2375(6) 0.8552(4) 0.5392(5) 0.0314(17) Uani 1 1 d . . . . .
H45A H 0.284426 0.911271 0.515430 0.038 Uiso 1 1 calc R U . . .
H45B H 0.161818 0.866264 0.578481 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7674(5) 0.6031(4) 0.4050(4) 0.0237(15) Uani 1 1 d . . . . .
H16 H 0.788946 0.666004 0.382456 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8259(5) 0.5482(5) 0.3556(4) 0.0286(16) Uani 1 1 d . . . . .
H17 H 0.887648 0.573316 0.299938 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2235(6) 0.8377(5) 0.4551(5) 0.0365(18) Uani 1 1 d . . . . .
H44A H 0.298589 0.835958 0.411096 0.055 Uiso 1 1 calc R U . . .
H44B H 0.178106 0.887339 0.421428 0.055 Uiso 1 1 calc R U . . .
H44C H 0.184691 0.778426 0.478158 0.055 Uiso 1 1 calc R U . . .
C46 C 0.9924(6) 1.1484(5) 0.9414(5) 0.047(2) Uani 1 1 d . . . . .
H47A H 1.051439 1.100946 0.956089 0.056 Uiso 1 1 calc R U . . .
H47B H 0.977139 1.180178 0.987408 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0210(7) 1.0276(6) 0.7405(6) 0.061(2) Uani 1 1 d . . . . .
H46A H -0.036805 0.977790 0.769400 0.073 Uiso 1 1 calc R U . . .
H46B H -0.016769 1.083017 0.751766 0.073 Uiso 1 1 calc R U . . .
C48A C 0.5734(14) 0.8482(10) 0.4270(17) 0.071(4) Uani 0.566(11) 1 d D U P A 1
H48A H 0.642375 0.826174 0.449273 0.085 Uiso 0.566(11) 1 calc R U P A 1
H48B H 0.596232 0.862290 0.356934 0.085 Uiso 0.566(11) 1 calc R U P A 1
C47A C 0.5401(14) 0.9332(9) 0.4412(12) 0.075(4) Uani 0.566(11) 1 d D U P A 1
H47C H 0.603285 0.977436 0.406547 0.113 Uiso 0.566(11) 1 calc R U P A 1
H47D H 0.473905 0.958363 0.417050 0.113 Uiso 0.566(11) 1 calc R U P A 1
H47E H 0.520309 0.922043 0.509912 0.113 Uiso 0.566(11) 1 calc R U P A 1
C47B C 0.6537(17) 0.8613(14) 0.3890(16) 0.075(4) Uani 0.434(11) 1 d D . P A 2
H47F H 0.691923 0.918946 0.374052 0.113 Uiso 0.434(11) 1 calc R U P A 2
H47G H 0.698566 0.808640 0.418739 0.113 Uiso 0.434(11) 1 calc R U P A 2
H47H H 0.646335 0.858268 0.329695 0.113 Uiso 0.434(11) 1 calc R U P A 2
C48B C 0.546(2) 0.8584(15) 0.452(2) 0.071(4) Uani 0.434(11) 1 d D . P A 2
H48C H 0.499447 0.911274 0.423063 0.085 Uiso 0.434(11) 1 calc R U P A 2
H48D H 0.551909 0.861426 0.512500 0.085 Uiso 0.434(11) 1 calc R U P A 2
H13E H 0.361(3) 0.763(6) 0.569(6) 0.085 Uiso 1 1 d D U . . .
H14E H 0.525(7) 0.717(3) 0.492(6) 0.085 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
Zn1 O7 1.998(4) . ?
Zn1 O3 2.009(4) 2_667 ?
Zn1 O8 2.025(4) . ?
Zn1 N3 2.072(4) . ?
Zn1 O7 2.075(3) 2_667 ?
Zn1 Zn1 3.0950(12) 2_667 ?
Zn2 O9 1.926(4) . ?
Zn2 O6 1.969(4) . ?
Zn2 O10 2.025(4) . ?
Zn2 O13 2.053(4) . ?
Fe1 O1 1.902(4) . ?
Fe1 O4 1.953(4) . ?
Fe1 O5 1.991(4) . ?
Fe1 O2 2.028(4) . ?
Fe1 N1 2.123(4) . ?
Fe1 N2 2.220(5) . ?
Cl1 C10 1.741(5) . ?
Cl2 C24 1.745(6) . ?
Cl3 C38 1.744(6) . ?
Cl7 C46 1.765(7) . ?
Cl4 C45 1.740(9) . ?
Cl6 C46 1.745(7) . ?
Cl5 C45 1.772(8) . ?
O2 C14 1.271(7) . ?
O6 C28 1.272(6) . ?
O5 C28 1.270(6) . ?
O3 C14 1.256(7) . ?
O7 C29 1.325(6) . ?
O8 C42 1.257(7) . ?
O4 C15 1.336(7) . ?
O1 C1 1.327(7) . ?
O9 C42 1.265(7) . ?
O10 N4 1.290(7) . ?
O13 C44 1.444(7) . ?
O13 H13E 0.90(2) . ?
O12 N4 1.229(6) . ?
O11 N4 1.237(7) . ?
N1 C7 1.290(7) . ?
N1 C8 1.407(7) . ?
O14 C48A 1.453(8) . ?
O14 C48B 1.454(17) . ?
O14 H14E 0.89(2) . ?
N2 C21 1.278(7) . ?
N2 C22 1.439(7) . ?
N3 C35 1.292(7) . ?
N3 C36 1.424(7) . ?
C13 C12 1.403(8) . ?
C13 C8 1.412(8) . ?
C13 C14 1.499(8) . ?
C34 C33 1.415(8) . ?
C34 C29 1.423(8) . ?
C34 C35 1.440(8) . ?
C29 C30 1.414(8) . ?
C27 C26 1.380(8) . ?
C27 C22 1.419(8) . ?
C27 C28 1.486(8) . ?
C8 C9 1.403(8) . ?
C6 C5 1.412(8) . ?
C6 C1 1.426(8) . ?
C6 C7 1.446(8) . ?
C35 H35 0.9500 . ?
C20 C19 1.426(8) . ?
C20 C15 1.427(8) . ?
C20 C21 1.434(8) . ?
C36 C37 1.396(8) . ?
C36 C41 1.406(8) . ?
C1 C2 1.406(8) . ?
C26 C25 1.384(8) . ?
C26 H26 0.9500 . ?
C41 C40 1.386(8) . ?
C41 C42 1.506(8) . ?
C33 C32 1.380(8) . ?
C33 H33 0.9500 . ?
C10 C9 1.373(8) . ?
C10 C11 1.390(8) . ?
C9 H9 0.9500 . ?
C22 C23 1.396(8) . ?
C37 C38 1.385(8) . ?
C37 H37 0.9500 . ?
C7 H7 0.9500 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9500 . ?
C12 C11 1.385(8) . ?
C12 H12 0.9500 . ?
C24 C25 1.384(8) . ?
C24 C23 1.384(8) . ?
C15 C16 1.404(8) . ?
C19 C18 1.363(8) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C5 C4 1.373(8) . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C32 C31 1.385(8) . ?
C32 H32 0.9500 . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C4 C3 1.409(9) . ?
C4 H4 0.9500 . ?
C38 C39 1.374(9) . ?
C21 H21 0.9500 . ?
C40 C39 1.395(9) . ?
C40 H40 0.9500 . ?
C11 H11 0.9500 . ?
C39 H39 0.9500 . ?
C3 H3 0.9500 . ?
C18 C17 1.395(9) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C44 C43 1.506(9) . ?
C44 H45A 0.9900 . ?
C44 H45B 0.9900 . ?
C16 C17 1.379(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C43 H44A 0.9800 . ?
C43 H44B 0.9800 . ?
C43 H44C 0.9800 . ?
C46 H47A 0.9900 . ?
C46 H47B 0.9900 . ?
C45 H46A 0.9900 . ?
C45 H46B 0.9900 . ?
C48A C47A 1.429(9) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C47A H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47B C48B 1.395(19) . ?
C47B H47F 0.9800 . ?
C47B H47G 0.9800 . ?
C47B H47H 0.9800 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?

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
O7 Zn1 O3 114.67(16) . 2_667 ?
O7 Zn1 O8 142.25(15) . . ?
O3 Zn1 O8 102.99(15) 2_667 . ?
O7 Zn1 N3 90.72(16) . . ?
O3 Zn1 N3 97.28(16) 2_667 . ?
O8 Zn1 N3 86.97(16) . . ?
O7 Zn1 O7 81.09(15) . 2_667 ?
O3 Zn1 O7 93.72(14) 2_667 2_667 ?
O8 Zn1 O7 94.40(15) . 2_667 ?
N3 Zn1 O7 168.33(16) . 2_667 ?
O7 Zn1 Zn1 41.47(10) . 2_667 ?
O3 Zn1 Zn1 108.23(11) 2_667 2_667 ?
O8 Zn1 Zn1 124.18(11) . 2_667 ?
N3 Zn1 Zn1 131.65(13) . 2_667 ?
O7 Zn1 Zn1 39.62(10) 2_667 2_667 ?
O9 Zn2 O6 130.52(16) . . ?
O9 Zn2 O10 113.69(16) . . ?
O6 Zn2 O10 105.03(16) . . ?
O9 Zn2 O13 103.00(17) . . ?
O6 Zn2 O13 105.24(16) . . ?
O10 Zn2 O13 92.03(16) . . ?
O1 Fe1 O4 93.81(16) . . ?
O1 Fe1 O5 87.57(15) . . ?
O4 Fe1 O5 102.35(16) . . ?
O1 Fe1 O2 105.83(16) . . ?
O4 Fe1 O2 155.73(15) . . ?
O5 Fe1 O2 92.76(15) . . ?
O1 Fe1 N1 87.71(17) . . ?
O4 Fe1 N1 88.57(17) . . ?
O5 Fe1 N1 168.36(17) . . ?
O2 Fe1 N1 78.32(16) . . ?
O1 Fe1 N2 166.17(17) . . ?
O4 Fe1 N2 82.08(16) . . ?
O5 Fe1 N2 80.48(16) . . ?
O2 Fe1 N2 81.84(16) . . ?
N1 Fe1 N2 105.31(17) . . ?
C14 O2 Fe1 126.3(3) . . ?
C28 O6 Zn2 109.5(3) . . ?
C28 O5 Fe1 129.5(3) . . ?
C14 O3 Zn1 121.1(3) . 2_667 ?
C29 O7 Zn1 128.6(3) . . ?
C29 O7 Zn1 128.4(3) . 2_667 ?
Zn1 O7 Zn1 98.91(15) . 2_667 ?
C42 O8 Zn1 128.5(4) . . ?
C15 O4 Fe1 125.0(3) . . ?
C1 O1 Fe1 132.8(3) . . ?
C42 O9 Zn2 117.6(4) . . ?
N4 O10 Zn2 106.5(4) . . ?
C44 O13 Zn2 124.3(4) . . ?
C44 O13 H13E 116(6) . . ?
Zn2 O13 H13E 115(6) . . ?
C7 N1 C8 120.7(5) . . ?
C7 N1 Fe1 126.0(4) . . ?
C8 N1 Fe1 113.2(3) . . ?
C48A O14 H14E 114(6) . . ?
C48B O14 H14E 124(6) . . ?
C21 N2 C22 119.1(5) . . ?
C21 N2 Fe1 123.5(4) . . ?
C22 N2 Fe1 117.3(4) . . ?
C35 N3 C36 118.1(4) . . ?
C35 N3 Zn1 123.9(4) . . ?
C36 N3 Zn1 118.0(3) . . ?
C12 C13 C8 118.8(5) . . ?
C12 C13 C14 120.0(5) . . ?
C8 C13 C14 121.2(5) . . ?
C33 C34 C29 119.4(5) . . ?
C33 C34 C35 115.2(5) . . ?
C29 C34 C35 125.4(5) . . ?
O7 C29 C30 120.2(5) . . ?
O7 C29 C34 122.7(5) . . ?
C30 C29 C34 117.1(5) . . ?
C26 C27 C22 118.7(5) . . ?
C26 C27 C28 118.9(5) . . ?
C22 C27 C28 122.2(5) . . ?
O12 N4 O11 123.6(6) . . ?
O12 N4 O10 119.9(6) . . ?
O11 N4 O10 116.5(5) . . ?
C9 C8 N1 121.4(5) . . ?
C9 C8 C13 119.9(5) . . ?
N1 C8 C13 118.7(5) . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 118.3(5) . . ?
C1 C6 C7 122.7(5) . . ?
N3 C35 C34 127.4(5) . . ?
N3 C35 H35 116.3 . . ?
C34 C35 H35 116.3 . . ?
C19 C20 C15 118.8(5) . . ?
C19 C20 C21 118.6(5) . . ?
C15 C20 C21 122.7(5) . . ?
C37 C36 C41 119.6(5) . . ?
C37 C36 N3 119.4(5) . . ?
C41 C36 N3 121.1(5) . . ?
O1 C1 C2 118.8(5) . . ?
O1 C1 C6 123.5(5) . . ?
C2 C1 C6 117.7(5) . . ?
C27 C26 C25 122.5(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C40 C41 C36 119.3(5) . . ?
C40 C41 C42 117.1(5) . . ?
C36 C41 C42 123.5(5) . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
O5 C28 O6 119.8(5) . . ?
O5 C28 C27 123.1(5) . . ?
O6 C28 C27 117.1(5) . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 Cl1 119.3(4) . . ?
C11 C10 Cl1 118.4(4) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C23 C22 C27 119.1(5) . . ?
C23 C22 N2 120.1(5) . . ?
C27 C22 N2 120.6(5) . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
N1 C7 C6 125.6(5) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C3 C2 C1 122.1(6) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
O3 C14 O2 124.0(5) . . ?
O3 C14 C13 116.1(5) . . ?
O2 C14 C13 119.9(5) . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 Cl2 119.2(4) . . ?
C23 C24 Cl2 119.0(5) . . ?
O4 C15 C16 120.7(5) . . ?
O4 C15 C20 120.9(5) . . ?
C16 C15 C20 118.4(5) . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C24 C25 C26 118.0(5) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C4 C5 C6 122.3(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O8 C42 O9 122.6(5) . . ?
O8 C42 C41 122.0(6) . . ?
O9 C42 C41 115.4(5) . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C31 C30 C29 121.8(5) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 Cl3 119.3(5) . . ?
C37 C38 Cl3 118.8(5) . . ?
N2 C21 C20 124.4(5) . . ?
N2 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C38 C39 C40 118.6(6) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O13 C44 C43 111.3(5) . . ?
O13 C44 H45A 109.4 . . ?
C43 C44 H45A 109.4 . . ?
O13 C44 H45B 109.4 . . ?
C43 C44 H45B 109.4 . . ?
H45A C44 H45B 108.0 . . ?
C17 C16 C15 121.3(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C44 C43 H44A 109.5 . . ?
C44 C43 H44B 109.5 . . ?
H44A C43 H44B 109.5 . . ?
C44 C43 H44C 109.5 . . ?
H44A C43 H44C 109.5 . . ?
H44B C43 H44C 109.5 . . ?
Cl6 C46 Cl7 111.5(4) . . ?
Cl6 C46 H47A 109.3 . . ?
Cl7 C46 H47A 109.3 . . ?
Cl6 C46 H47B 109.3 . . ?
Cl7 C46 H47B 109.3 . . ?
H47A C46 H47B 108.0 . . ?
Cl4 C45 Cl5 113.3(5) . . ?
Cl4 C45 H46A 108.9 . . ?
Cl5 C45 H46A 108.9 . . ?
Cl4 C45 H46B 108.9 . . ?
Cl5 C45 H46B 108.9 . . ?
H46A C45 H46B 107.7 . . ?
C47A C48A O14 119.4(12) . . ?
C47A C48A H48A 107.5 . . ?
O14 C48A H48A 107.5 . . ?
C47A C48A H48B 107.5 . . ?
O14 C48A H48B 107.5 . . ?
H48A C48A H48B 107.0 . . ?
C48A C47A H47C 109.5 . . ?
C48A C47A H47D 109.5 . . ?
H47C C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
H47C C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C48B C47B H47F 109.5 . . ?
C48B C47B H47G 109.5 . . ?
H47F C47B H47G 109.5 . . ?
C48B C47B H47H 109.5 . . ?
H47F C47B H47H 109.5 . . ?
H47G C47B H47H 109.5 . . ?
C47B C48B O14 107.1(16) . . ?
C47B C48B H48C 110.3 . . ?
O14 C48B H48C 110.3 . . ?
C47B C48B H48D 110.3 . . ?
O14 C48B H48D 110.3 . . ?
H48C C48B H48D 108.6 . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_2_4MeCN_2EtOH
_database_code_depnum_ccdc_archive 'CCDC 2316073'
loop_
_audit_author_name
_audit_author_address
'Dechambenoit Pierre'
;University of Bordeaux
France
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H58 Cr2 N8 O26 Zn4, 2(C2 H6 O), 4(C2 H3 N)'
_chemical_formula_sum            'C96 H82 Cr2 N12 O28 Zn4'
_chemical_formula_weight         2217.21

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

_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                   12.3043(5)
_cell_length_b                   14.2093(6)
_cell_length_c                   15.7458(7)
_cell_angle_alpha                109.169(2)
_cell_angle_beta                 90.594(2)
_cell_angle_gamma                113.395(2)
_cell_volume                     2354.85(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9246
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.06

_exptl_crystal_description       shunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.312
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87772
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_full        25.091
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8353
_reflns_number_gt                7290
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'WingX, v.2021.3, (Farrugia)'
_computing_publication_material  'Mercury, 2023.3.1, CCDC'
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were 
assigned to ideal positions and refined isotropically using a riding 
model, except those on the coordinated water, which can be 
located on the difference density map and was introduced and refined 
using DFIX constraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+1.4918P] 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         8353
_refine_ls_number_parameters     650
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Zn2 Zn 0.48932(2) 0.38279(2) 0.46487(2) 0.01229(8) Uani 1 1 d . . . . .
Zn1 Zn 0.24571(2) 0.16169(2) 0.16992(2) 0.01553(8) Uani 1 1 d . . . . .
Cr1 Cr 0.58923(3) 0.47008(3) 0.21917(2) 0.01138(9) Uani 1 1 d . . . . .
O7 O 0.61798(12) 0.53600(12) 0.52889(10) 0.0135(3) Uani 1 1 d . . . . .
O4 O 0.61433(13) 0.41592(12) 0.09425(10) 0.0160(3) Uani 1 1 d . . . . .
O3 O 0.59444(14) 0.70245(12) 0.45763(10) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.57781(13) 0.55075(12) 0.34636(10) 0.0132(3) Uani 1 1 d . . . . .
O5 O 0.42036(13) 0.35942(12) 0.19314(10) 0.0145(3) Uani 1 1 d . . . . .
O8 O 0.39968(13) 0.26477(12) 0.34110(10) 0.0153(3) Uani 1 1 d . . . . .
O11 O 0.02624(14) 0.10731(13) 0.07256(11) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.63787(13) 0.37047(12) 0.24794(10) 0.0160(3) Uani 1 1 d . . . . .
O10 O 0.07989(14) 0.05330(13) 0.17342(11) 0.0208(4) Uani 1 1 d . . . . .
O6 O 0.23251(13) 0.30193(12) 0.21387(11) 0.0168(3) Uani 1 1 d . . . . .
O9 O 0.34099(14) 0.10781(13) 0.22508(11) 0.0193(4) Uani 1 1 d . . . . .
O13 O 0.27322(15) 0.10902(15) 0.04287(11) 0.0226(4) Uani 1 1 d D . . . .
O14 O 0.47223(15) 0.21038(13) -0.01462(12) 0.0240(4) Uani 1 1 d . . . . .
H14 H 0.514416 0.274651 0.021784 0.036 Uiso 1 1 calc R U . . .
O12 O -0.10728(15) -0.01449(16) 0.11541(12) 0.0310(4) Uani 1 1 d . . . . .
N3 N 0.61952(16) 0.32619(15) 0.43997(12) 0.0128(4) Uani 1 1 d . . . . .
N1 N 0.76214(16) 0.58226(15) 0.25378(12) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.51576(16) 0.55813(15) 0.17655(12) 0.0150(4) Uani 1 1 d . . . . .
N4 N -0.00233(17) 0.04890(16) 0.11858(13) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.73103(19) 0.38653(18) 0.44177(15) 0.0135(5) Uani 1 1 d . . . . .
H35 H 0.779835 0.349234 0.419000 0.016 Uiso 1 1 calc R U . . .
C36 C 0.5824(2) 0.21085(18) 0.41200(15) 0.0141(5) Uani 1 1 d . . . . .
C8 C 0.78023(19) 0.69449(18) 0.28228(14) 0.0139(5) Uani 1 1 d . . . . .
C7 C 0.8525(2) 0.55668(19) 0.24613(15) 0.0167(5) Uani 1 1 d . . . . .
H7 H 0.930349 0.614376 0.256338 0.020 Uiso 1 1 calc R U . . .
C42 C 0.40436(19) 0.17450(18) 0.30216(15) 0.0147(5) Uani 1 1 d . . . . .
C28 C 0.33101(19) 0.37948(18) 0.21667(15) 0.0143(5) Uani 1 1 d . . . . .
C37 C 0.6461(2) 0.17077(19) 0.45308(16) 0.0189(5) Uani 1 1 d . . . . .
H37 H 0.714785 0.220789 0.498141 0.023 Uiso 1 1 calc R U . . .
C13 C 0.70845(19) 0.72864(18) 0.34202(15) 0.0144(5) Uani 1 1 d . . . . .
C22 C 0.42007(19) 0.57562(18) 0.21984(15) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.6733(2) 0.48970(19) 0.05660(15) 0.0170(5) Uani 1 1 d . . . . .
C21 C 0.5546(2) 0.59832(18) 0.11466(15) 0.0181(5) Uani 1 1 d . . . . .
H21 H 0.520341 0.641744 0.100586 0.022 Uiso 1 1 calc R U . . .
C29 C 0.73326(19) 0.57423(18) 0.51994(15) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.7197(2) 0.83633(19) 0.36548(17) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.672964 0.861132 0.407202 0.024 Uiso 1 1 calc R U . . .
C14 C 0.62139(19) 0.65478(18) 0.38412(15) 0.0135(5) Uani 1 1 d . . . . .
C27 C 0.3353(2) 0.49159(18) 0.24446(15) 0.0160(5) Uani 1 1 d . . . . .
C34 C 0.78840(19) 0.50475(18) 0.47492(15) 0.0144(5) Uani 1 1 d . . . . .
C23 C 0.4109(2) 0.67541(19) 0.24096(17) 0.0228(5) Uani 1 1 d . . . . .
H23 H 0.467707 0.732640 0.224791 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8426(2) 0.44690(19) 0.22324(15) 0.0172(5) Uani 1 1 d . . . . .
C41 C 0.4799(2) 0.13700(18) 0.34636(15) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.7364(2) 0.35941(19) 0.22794(15) 0.0157(5) Uani 1 1 d . . . . .
C9 C 0.8611(2) 0.76658(19) 0.24649(16) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.910469 0.743500 0.206518 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9459(2) 0.4286(2) 0.20457(16) 0.0231(5) Uani 1 1 d . . . . .
H5 H 1.016610 0.487171 0.201675 0.028 Uiso 1 1 calc R U . . .
C33 C 0.9092(2) 0.55201(19) 0.46326(16) 0.0189(5) Uani 1 1 d . . . . .
H33 H 0.944814 0.505093 0.431776 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6101(2) 0.0591(2) 0.42880(18) 0.0255(6) Uani 1 1 d . . . . .
H38 H 0.653612 0.032490 0.457572 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6475(2) 0.58074(19) 0.06568(15) 0.0193(5) Uani 1 1 d . . . . .
C11 C 0.7985(2) 0.9070(2) 0.32821(18) 0.0265(6) Uani 1 1 d . . . . .
H11 H 0.803905 0.979269 0.342957 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8691(2) 0.8725(2) 0.26970(17) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.923812 0.921718 0.245040 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7407(2) 0.2583(2) 0.21505(16) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.671699 0.199353 0.219516 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4468(2) 0.02440(19) 0.32163(17) 0.0223(5) Uani 1 1 d . . . . .
H40 H 0.379183 -0.026429 0.275830 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2464(2) 0.51106(19) 0.29133(16) 0.0195(5) Uani 1 1 d . . . . .
H26 H 0.190244 0.455341 0.309357 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2390(2) 0.6105(2) 0.31194(18) 0.0253(6) Uani 1 1 d . . . . .
H25 H 0.178435 0.623131 0.344387 0.030 Uiso 1 1 calc R U . . .
C31 C 0.9249(2) 0.7312(2) 0.5449(2) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.971917 0.808393 0.570779 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3198(2) 0.6913(2) 0.28522(19) 0.0282(6) Uani 1 1 d . . . . .
H24 H 0.312724 0.758536 0.297381 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7113(2) 0.6550(2) 0.02350(16) 0.0243(6) Uani 1 1 d . . . . .
H19 H 0.691764 0.714531 0.027644 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7609(2) 0.4757(2) 0.00504(16) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.776843 0.413253 -0.003944 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9769(2) 0.6639(2) 0.49605(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 1.057227 0.694396 0.485579 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8066(2) 0.68837(19) 0.55655(17) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.773738 0.736811 0.590009 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9466(2) 0.3286(2) 0.19053(18) 0.0281(6) Uani 1 1 d . . . . .
H4 H 1.016704 0.317414 0.177187 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8427(2) 0.2428(2) 0.19611(18) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.842542 0.173237 0.186717 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5108(2) -0.0144(2) 0.36265(19) 0.0288(6) Uani 1 1 d . . . . .
H39 H 0.486677 -0.091316 0.345471 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8013(2) 0.6428(2) -0.02360(17) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.846678 0.695369 -0.049144 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8248(2) 0.5518(2) -0.03319(17) 0.0300(6) Uani 1 1 d . . . . .
H17 H 0.885865 0.542016 -0.066566 0.036 Uiso 1 1 calc R U . . .
N6 N 0.8423(2) 0.1572(2) 0.6053(2) 0.0492(7) Uani 1 1 d . . . . .
C48 C 0.5472(2) 0.1545(2) -0.0449(2) 0.0307(6) Uani 1 1 d . . . . .
H48A H 0.596190 0.159975 0.008237 0.037 Uiso 1 1 calc R U . . .
H48B H 0.602084 0.188917 -0.082426 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4691(3) 0.0360(2) -0.1002(2) 0.0431(8) Uani 1 1 d . . . . .
H47A H 0.418867 0.001193 -0.061505 0.065 Uiso 1 1 calc R U . . .
H47B H 0.519696 -0.002004 -0.124349 0.065 Uiso 1 1 calc R U . . .
H47C H 0.417798 0.031355 -0.150811 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8407(3) -0.0262(3) 0.6062(2) 0.0436(8) Uani 1 1 d . . . . .
H45A H 0.849769 -0.022079 0.669387 0.065 Uiso 1 1 calc R U . . .
H45B H 0.906781 -0.038454 0.577686 0.065 Uiso 1 1 calc R U . . .
H45C H 0.764138 -0.087213 0.572449 0.065 Uiso 1 1 calc R U . . .
C46 C 0.8430(3) 0.0751(3) 0.6048(2) 0.0404(7) Uani 1 1 d . . . . .
C44 C 0.1235(3) -0.2384(3) 0.1104(2) 0.0502(9) Uani 1 1 d . . . . .
C43 C 0.1438(3) -0.1644(3) 0.0623(2) 0.0541(9) Uani 1 1 d . . . . .
H43A H 0.154511 -0.199203 0.000008 0.081 Uiso 1 1 calc R U . . .
H43B H 0.216114 -0.096629 0.093648 0.081 Uiso 1 1 calc R U . . .
H43C H 0.074676 -0.146785 0.060480 0.081 Uiso 1 1 calc R U . . .
N5 N 0.1054(3) -0.3020(4) 0.1452(3) 0.0913(14) Uani 1 1 d . . . . .
H13A H 0.218(3) 0.081(4) 0.000(2) 0.110 Uiso 1 1 d D U . . .
H13B H 0.336(3) 0.148(4) 0.030(3) 0.110 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
Zn2 O3 2.0058(15) 2_666 ?
Zn2 O7 2.0126(15) . ?
Zn2 O8 2.0414(15) . ?
Zn2 N3 2.0484(18) . ?
Zn2 O7 2.0549(14) 2_666 ?
Zn2 Zn2 3.0443(5) 2_666 ?
Zn1 O6 1.9570(15) . ?
Zn1 O9 1.9604(15) . ?
Zn1 O13 1.9769(17) . ?
Zn1 O10 2.0249(16) . ?
Cr1 O1 1.9118(15) . ?
Cr1 O4 1.9400(15) . ?
Cr1 O5 1.9806(15) . ?
Cr1 O2 1.9927(15) . ?
Cr1 N1 2.0190(18) . ?
Cr1 N2 2.0663(18) . ?
O7 C29 1.330(3) . ?
O4 C15 1.338(3) . ?
O3 C14 1.257(3) . ?
O2 C14 1.270(3) . ?
O5 C28 1.271(3) . ?
O8 C42 1.252(3) . ?
O11 N4 1.227(2) . ?
O1 C1 1.312(3) . ?
O10 N4 1.292(2) . ?
O6 C28 1.262(3) . ?
O9 C42 1.272(3) . ?
O13 H13A 0.826(19) . ?
O13 H13B 0.826(19) . ?
O14 C48 1.431(3) . ?
O14 H14 0.8400 . ?
O12 N4 1.236(3) . ?
N3 C35 1.291(3) . ?
N3 C36 1.420(3) . ?
N1 C7 1.295(3) . ?
N1 C8 1.428(3) . ?
N2 C21 1.290(3) . ?
N2 C22 1.432(3) . ?
C35 C34 1.438(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(3) . ?
C36 C41 1.403(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.399(3) . ?
C7 C6 1.434(3) . ?
C7 H7 0.9500 . ?
C42 C41 1.502(3) . ?
C28 C27 1.485(3) . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C13 C12 1.399(3) . ?
C13 C14 1.506(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.409(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.414(3) . ?
C21 C20 1.443(3) . ?
C21 H21 0.9500 . ?
C29 C30 1.411(3) . ?
C29 C34 1.421(3) . ?
C12 C11 1.385(3) . ?
C12 H12 0.9500 . ?
C27 C26 1.393(3) . ?
C34 C33 1.409(3) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C6 C5 1.410(3) . ?
C6 C1 1.425(3) . ?
C41 C40 1.396(3) . ?
C1 C2 1.406(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C5 C4 1.370(4) . ?
C5 H5 0.9500 . ?
C33 C32 1.374(3) . ?
C33 H33 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C20 C19 1.408(3) . ?
C11 C10 1.379(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C40 C39 1.381(4) . ?
C40 H40 0.9500 . ?
C26 C25 1.383(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9500 . ?
C31 C30 1.378(3) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C19 C18 1.376(4) . ?
C19 H19 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C4 C3 1.401(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C39 H39 0.9500 . ?
C18 C17 1.395(4) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
N6 C46 1.168(4) . ?
C48 C47 1.501(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 C46 1.436(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 N5 1.155(5) . ?
C44 C43 1.435(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O3 Zn2 O7 117.54(6) 2_666 . ?
O3 Zn2 O8 97.54(6) 2_666 . ?
O7 Zn2 O8 144.92(6) . . ?
O3 Zn2 N3 98.01(7) 2_666 . ?
O7 Zn2 N3 89.35(7) . . ?
O8 Zn2 N3 85.09(6) . . ?
O3 Zn2 O7 96.76(6) 2_666 2_666 ?
O7 Zn2 O7 83.10(6) . 2_666 ?
O8 Zn2 O7 93.79(6) . 2_666 ?
N3 Zn2 O7 165.21(6) . 2_666 ?
O3 Zn2 Zn2 112.65(4) 2_666 2_666 ?
O7 Zn2 Zn2 42.07(4) . 2_666 ?
O8 Zn2 Zn2 125.85(4) . 2_666 ?
N3 Zn2 Zn2 130.17(5) . 2_666 ?
O7 Zn2 Zn2 41.02(4) 2_666 2_666 ?
O6 Zn1 O9 130.53(6) . . ?
O6 Zn1 O13 117.29(7) . . ?
O9 Zn1 O13 98.67(7) . . ?
O6 Zn1 O10 102.47(6) . . ?
O9 Zn1 O10 98.66(6) . . ?
O13 Zn1 O10 105.77(7) . . ?
O1 Cr1 O4 90.77(6) . . ?
O1 Cr1 O5 89.12(6) . . ?
O4 Cr1 O5 93.40(6) . . ?
O1 Cr1 O2 96.05(6) . . ?
O4 Cr1 O2 170.36(6) . . ?
O5 Cr1 O2 93.52(6) . . ?
O1 Cr1 N1 88.76(7) . . ?
O4 Cr1 N1 89.68(7) . . ?
O5 Cr1 N1 176.28(7) . . ?
O2 Cr1 N1 83.67(7) . . ?
O1 Cr1 N2 171.88(7) . . ?
O4 Cr1 N2 86.14(7) . . ?
O5 Cr1 N2 83.58(7) . . ?
O2 Cr1 N2 87.97(7) . . ?
N1 Cr1 N2 98.72(7) . . ?
C29 O7 Zn2 127.42(14) . . ?
C29 O7 Zn2 125.63(13) . 2_666 ?
Zn2 O7 Zn2 96.90(6) . 2_666 ?
C15 O4 Cr1 118.05(13) . . ?
C14 O3 Zn2 119.91(14) . 2_666 ?
C14 O2 Cr1 124.74(14) . . ?
C28 O5 Cr1 125.62(14) . . ?
C42 O8 Zn2 128.61(14) . . ?
C1 O1 Cr1 123.86(14) . . ?
N4 O10 Zn1 112.24(13) . . ?
C28 O6 Zn1 110.23(14) . . ?
C42 O9 Zn1 114.95(14) . . ?
Zn1 O13 H13A 121(3) . . ?
Zn1 O13 H13B 117(4) . . ?
H13A O13 H13B 110(4) . . ?
C48 O14 H14 109.5 . . ?
C35 N3 C36 117.65(18) . . ?
C35 N3 Zn2 124.89(15) . . ?
C36 N3 Zn2 117.28(14) . . ?
C7 N1 C8 120.77(18) . . ?
C7 N1 Cr1 123.62(15) . . ?
C8 N1 Cr1 115.48(13) . . ?
C21 N2 C22 120.22(19) . . ?
C21 N2 Cr1 122.30(16) . . ?
C22 N2 Cr1 117.47(14) . . ?
O11 N4 O12 122.92(19) . . ?
O11 N4 O10 119.32(18) . . ?
O12 N4 O10 117.76(18) . . ?
N3 C35 C34 126.3(2) . . ?
N3 C35 H35 116.9 . . ?
C34 C35 H35 116.9 . . ?
C37 C36 C41 119.8(2) . . ?
C37 C36 N3 119.32(19) . . ?
C41 C36 N3 120.85(19) . . ?
C9 C8 C13 120.4(2) . . ?
C9 C8 N1 120.9(2) . . ?
C13 C8 N1 118.49(19) . . ?
N1 C7 C6 124.3(2) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
O8 C42 O9 121.6(2) . . ?
O8 C42 C41 121.66(19) . . ?
O9 C42 C41 116.70(19) . . ?
O6 C28 O5 120.0(2) . . ?
O6 C28 C27 117.40(19) . . ?
O5 C28 C27 122.60(19) . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C14 118.4(2) . . ?
C8 C13 C14 122.56(19) . . ?
C23 C22 C27 119.2(2) . . ?
C23 C22 N2 121.5(2) . . ?
C27 C22 N2 119.29(19) . . ?
O4 C15 C16 119.5(2) . . ?
O4 C15 C20 121.9(2) . . ?
C16 C15 C20 118.6(2) . . ?
N2 C21 C20 123.4(2) . . ?
N2 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
O7 C29 C30 120.0(2) . . ?
O7 C29 C34 122.9(2) . . ?
C30 C29 C34 117.1(2) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O3 C14 O2 122.8(2) . . ?
O3 C14 C13 115.95(19) . . ?
O2 C14 C13 121.29(19) . . ?
C26 C27 C22 119.2(2) . . ?
C26 C27 C28 118.0(2) . . ?
C22 C27 C28 122.7(2) . . ?
C33 C34 C29 119.5(2) . . ?
C33 C34 C35 115.8(2) . . ?
C29 C34 C35 124.7(2) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 118.1(2) . . ?
C1 C6 C7 122.2(2) . . ?
C40 C41 C36 118.6(2) . . ?
C40 C41 C42 118.9(2) . . ?
C36 C41 C42 122.55(19) . . ?
O1 C1 C2 118.9(2) . . ?
O1 C1 C6 123.2(2) . . ?
C2 C1 C6 117.8(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C32 C33 C34 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 C21 118.6(2) . . ?
C15 C20 C21 121.9(2) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C39 C40 C41 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O14 C48 C47 108.8(2) . . ?
O14 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O14 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 C45 177.9(4) . . ?
N5 C44 C43 176.8(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.078



