# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1406272'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

#1667GuillotICMMO

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H49 Fe2 N6 O7, 3(Cl O4), C H4 O, 2(H2 O)'
_chemical_formula_sum            'C35 H57 Cl3 Fe2 N6 O22'
_chemical_formula_weight         1131.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1591 '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'

_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                   11.9932(3)
_cell_length_b                   32.6022(8)
_cell_length_c                   13.3067(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.7520(10)
_cell_angle_gamma                90
_cell_volume                     4762.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.19

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84636
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.249
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14684
_reflns_number_gt                9196
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY 4.3.1'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0837P)²+6.8138P] 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         14684
_refine_ls_number_parameters     680
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

# start Validation Reply Form
_vrf_PLAT417_2                   
;
PROBLEM: Short Inter D-H..H-D       H15A     ..H21C     .       1.50 Ang.  
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water molecules. 
It is very difficult to locate hydrogen atoms accurately using X-ray data because these 
atoms have low scattering power.
;
_vrf_PLAT415_2                   
;
PROBLEM: Short Inter D-H..H-X       H21D     ..H22B     .       1.93 Ang.  
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water molecules. 
It is very difficult to locate hydrogen atoms accurately using X-ray data because these 
atoms have low scattering power.
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O21      --H21D     .     Please Check 
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water molecules. 
It is very difficult to locate hydrogen atoms accurately using X-ray data because these 
atoms have low scattering power.
;
# end Validation Reply Form

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
O21 O 0.7080(5) 0.74756(13) 0.1254(4) 0.094 Uani 1 1 d D . . . .
H21C H 0.746(6) 0.7690(12) 0.094(4) 0.140 Uiso 1 1 d D U . . .
H21D H 0.671(6) 0.7304(15) 0.057(3) 0.140 Uiso 1 1 d D U . . .
Cl1B Cl 0.6048(8) 0.8305(3) 0.7526(9) 0.0437(16) Uani 0.310(11) 1 d . . P A 2
O16B O 0.6796(13) 0.8028(4) 0.8319(13) 0.083(5) Uani 0.310(11) 1 d . . P A 2
O17B O 0.599(3) 0.8247(7) 0.643(2) 0.136(10) Uani 0.310(11) 1 d . . P A 2
O19B O 0.6399(16) 0.8736(5) 0.7800(16) 0.126(9) Uani 0.310(11) 1 d . . P A 2
O18B O 0.4989(16) 0.8103(5) 0.739(2) 0.076(6) Uani 0.310(11) 1 d . . P A 2
C9B C 0.624(4) 1.1090(5) 0.469(2) 0.048(8) Uani 0.27(2) 1 d . . P B 2
H9B1 H 0.628861 1.111657 0.397070 0.072 Uiso 0.27(2) 1 calc R U P B 2
H9B2 H 0.698148 1.120445 0.525823 0.072 Uiso 0.27(2) 1 calc R U P B 2
H9B3 H 0.552868 1.123872 0.467656 0.072 Uiso 0.27(2) 1 calc R U P B 2
C1 C 0.2869(3) 0.98759(10) 0.2133(3) 0.0250(6) Uani 1 1 d . . . . .
H1A H 0.250386 0.984725 0.267696 0.030 Uiso 1 1 calc R U . . .
H1B H 0.238545 1.007921 0.157538 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4169(3) 1.00222(9) 0.2698(3) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.4552(3) 1.02915(9) 0.3585(3) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.5772(3) 1.04114(10) 0.4025(2) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.6582(3) 1.02577(10) 0.3596(2) 0.0231(6) Uani 1 1 d . . . . .
C6 C 0.6103(3) 0.99987(9) 0.2705(2) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.663081 0.989999 0.238486 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7936(3) 1.03462(12) 0.4092(3) 0.0334(8) Uani 1 1 d . . . . .
H7A H 0.835124 1.015667 0.378511 0.050 Uiso 1 1 calc R U . . .
H7B H 0.825656 1.031015 0.489042 0.050 Uiso 1 1 calc R U . . .
H7C H 0.807764 1.062899 0.392306 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3688(3) 1.04644(11) 0.4036(3) 0.0317(7) Uani 1 1 d . . . . .
H8A H 0.358344 1.026725 0.454718 0.048 Uiso 1 1 calc R U . . .
H8B H 0.289799 1.051745 0.343184 0.048 Uiso 1 1 calc R U . . .
H8C H 0.401884 1.072137 0.442337 0.048 Uiso 1 1 calc R U . . .
C9A C 0.6960(9) 1.0994(3) 0.5008(6) 0.036(2) Uani 0.73(2) 1 d . . P B 1
H9A1 H 0.779398 1.091206 0.548008 0.054 Uiso 0.73(2) 1 calc R U P B 1
H9A2 H 0.672803 1.123279 0.532890 0.054 Uiso 0.73(2) 1 calc R U P B 1
H9A3 H 0.691714 1.106557 0.427764 0.054 Uiso 0.73(2) 1 calc R U P B 1
C10 C 0.1629(3) 0.93805(10) 0.0748(3) 0.0237(6) Uani 1 1 d . . . . .
H10A H 0.119607 0.964024 0.044593 0.028 Uiso 1 1 calc R U . . .
H10B H 0.115232 0.922787 0.108300 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1710(3) 0.91297(9) -0.0170(2) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.0722(2) 0.88996(9) -0.0864(2) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.0886(3) 0.86810(9) -0.1692(2) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.1945(3) 0.87202(9) -0.1882(2) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.2857(3) 0.89642(9) -0.1153(2) 0.0206(6) Uani 1 1 d . . . . .
H15 H 0.358943 0.899742 -0.125876 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0460(3) 0.88881(10) -0.0722(3) 0.0258(7) Uani 1 1 d . . . . .
H16A H -0.109407 0.876490 -0.137440 0.039 Uiso 1 1 calc R U . . .
H16B H -0.069961 0.916790 -0.062655 0.039 Uiso 1 1 calc R U . . .
H16C H -0.035760 0.872392 -0.007401 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2068(3) 0.85123(10) -0.2834(3) 0.0294(7) Uani 1 1 d . . . . .
H17A H 0.288849 0.855908 -0.280277 0.044 Uiso 1 1 calc R U . . .
H17B H 0.146433 0.862441 -0.352093 0.044 Uiso 1 1 calc R U . . .
H17C H 0.193166 0.821710 -0.280185 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0089(4) 0.80439(11) -0.1936(3) 0.0404(9) Uani 1 1 d . . . . .
H18A H 0.063726 0.788310 -0.184134 0.061 Uiso 1 1 calc R U . . .
H18B H -0.081749 0.789952 -0.243666 0.061 Uiso 1 1 calc R U . . .
H18C H -0.013463 0.808003 -0.122261 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3264(3) 0.91513(10) 0.2450(3) 0.0235(6) Uani 1 1 d . . . . .
H19A H 0.254984 0.903445 0.254300 0.028 Uiso 1 1 calc R U . . .
H19B H 0.380146 0.927711 0.315675 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3944(3) 0.88105(10) 0.2179(3) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.334980 0.863283 0.159588 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4583(3) 0.85585(10) 0.3198(3) 0.0268(7) Uani 1 1 d . . . . .
H21A H 0.499892 0.874498 0.382526 0.032 Uiso 1 1 calc R U . . .
H21B H 0.396998 0.839971 0.335710 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6524(3) 0.82332(11) 0.4177(3) 0.0312(7) Uani 1 1 d . . . . .
H22A H 0.700550 0.798569 0.418341 0.037 Uiso 1 1 calc R U . . .
H22B H 0.621353 0.820204 0.475835 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7327(3) 0.86072(11) 0.4406(3) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.8047(3) 0.87326(13) 0.5457(3) 0.0393(9) Uani 1 1 d . . . . .
H24 H 0.801206 0.859374 0.607125 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8816(4) 0.90608(14) 0.5608(4) 0.0477(11) Uani 1 1 d . . . . .
H25 H 0.931979 0.915084 0.632769 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8851(3) 0.92587(13) 0.4702(4) 0.0462(10) Uani 1 1 d . . . . .
H26 H 0.937893 0.948566 0.478894 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8102(3) 0.91197(11) 0.3665(3) 0.0364(8) Uani 1 1 d . . . . .
H27 H 0.812445 0.925295 0.303871 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4957(4) 0.78729(11) 0.2640(3) 0.0331(8) Uani 1 1 d . . . . .
H28A H 0.427992 0.781176 0.286292 0.040 Uiso 1 1 calc R U . . .
H28B H 0.558195 0.765664 0.295065 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4486(3) 0.78623(10) 0.1412(3) 0.0274(7) Uani 1 1 d . . . . .
C30 C 0.3689(3) 0.75620(11) 0.0800(3) 0.0348(8) Uani 1 1 d . . . . .
H30 H 0.336251 0.736861 0.114274 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3375(3) 0.75479(11) -0.0316(3) 0.0350(8) Uani 1 1 d . . . . .
H31 H 0.283310 0.734281 -0.075199 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3854(3) 0.78336(11) -0.0792(3) 0.0329(8) Uani 1 1 d . . . . .
H32 H 0.364691 0.782788 -0.156063 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4634(3) 0.81269(10) -0.0145(3) 0.0275(7) Uani 1 1 d . . . . .
H33 H 0.496077 0.832463 -0.047686 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7683(3) 0.87893(11) 0.0711(3) 0.0366(8) Uani 1 1 d . . . . .
H34A H 0.808762 0.852579 0.097639 0.055 Uiso 1 1 calc R U . . .
H34B H 0.826840 0.901278 0.101903 0.055 Uiso 1 1 calc R U . . .
H34C H 0.736865 0.879708 -0.009256 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0254(5) 0.79747(18) 0.4569(4) 0.0769(18) Uani 1 1 d . . . . .
H35A H 1.109971 0.805600 0.500321 0.115 Uiso 1 1 calc R U . . .
H35B H 1.023875 0.769861 0.427210 0.115 Uiso 1 1 calc R U . . .
H35C H 0.979910 0.797537 0.503719 0.115 Uiso 1 1 calc R U . . .
N1 N 0.2844(2) 0.94736(8) 0.1597(2) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.4942(2) 0.98787(8) 0.2266(2) 0.0207(5) Uani 1 1 d . . . . .
N3 N 0.2751(2) 0.91559(7) -0.0303(2) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.5490(2) 0.82717(8) 0.3097(2) 0.0243(5) Uani 1 1 d . . . . .
N5 N 0.7346(2) 0.88017(9) 0.3525(2) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.4950(2) 0.81423(8) 0.0944(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.48130(17) 0.89729(6) 0.17920(16) 0.0182(4) Uani 1 1 d . . . . .
O2 O 0.6139(2) 1.06596(7) 0.49153(18) 0.0286(5) Uani 1 1 d . . . . .
O3 O -0.0017(2) 0.84367(7) -0.23850(18) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.8483(2) 0.98667(11) 0.2015(2) 0.0531(8) Uani 1 1 d . . . . .
O5 O 1.0366(3) 1.00997(13) 0.3224(3) 0.0820(13) Uani 1 1 d . . . . .
O6 O 0.9955(3) 1.00407(11) 0.1361(3) 0.0654(10) Uani 1 1 d . . . . .
O7 O 1.0253(3) 0.94678(9) 0.2470(3) 0.0579(8) Uani 1 1 d . . . . .
O8 O 0.1772(3) 0.76048(9) 0.2039(2) 0.0499(7) Uani 1 1 d . . . . .
O9 O 0.1507(3) 0.81966(10) 0.0994(3) 0.0631(10) Uani 1 1 d . . . . .
O10 O -0.0080(3) 0.79551(11) 0.1443(3) 0.0636(9) Uani 1 1 d . . . . .
O11 O 0.1634(3) 0.82343(10) 0.2816(3) 0.0643(9) Uani 1 1 d . . . . .
O12 O 0.33418(19) 1.00034(6) 0.00673(18) 0.022 Uani 1 1 d D . . . .
H12A H 0.394(2) 1.0185(9) 0.003(3) 0.034 Uiso 1 1 d D U . . .
H12B H 0.270(2) 1.0008(11) -0.0645(19) 0.034 Uiso 1 1 d D U . . .
O13 O 0.53653(18) 0.94797(6) 0.03045(18) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.577232 0.926233 0.049903 0.033 Uiso 1 1 calc R U . . .
O14 O 0.6707(2) 0.88357(7) 0.1041(2) 0.0279(5) Uani 1 1 d . . . . .
O15 O 0.7428(2) 0.80997(8) 0.2373(2) 0.039 Uani 1 1 d D . . . .
H15A H 0.733(3) 0.7871(9) 0.192(3) 0.058 Uiso 1 1 d D U . . .
H15B H 0.827(2) 0.8102(12) 0.286(3) 0.058 Uiso 1 1 d D U . . .
O16A O 0.5289(8) 0.8358(3) 0.6074(5) 0.093(3) Uani 0.690(11) 1 d . . P A 1
O17A O 0.5551(11) 0.87932(18) 0.7482(7) 0.111(4) Uani 0.690(11) 1 d . . P A 1
O18A O 0.5161(10) 0.8176(3) 0.7667(8) 0.099(4) Uani 0.690(11) 1 d . . P A 1
O19A O 0.7010(5) 0.8314(3) 0.7613(8) 0.123(4) Uani 0.690(11) 1 d . . P A 1
O20 O 0.9728(4) 0.82470(14) 0.3719(4) 0.0893(13) Uani 1 1 d . . . . .
H20A H 0.909656 0.834647 0.374893 0.134 Uiso 1 1 calc R U . . .
O22 O 0.7814(5) 0.76951(15) 0.9553(4) 0.108 Uani 1 1 d D . . . .
H22C H 0.757(4) 0.773(2) 1.015(2) 0.161 Uiso 1 1 d D U . . .
H22D H 0.851(3) 0.7518(14) 0.985(4) 0.161 Uiso 1 1 d D U . . .
Cl1A Cl 0.5781(3) 0.84037(11) 0.7236(3) 0.0346(6) Uani 0.690(11) 1 d . . P A 1
Cl3 Cl 0.97616(6) 0.98754(3) 0.22542(6) 0.02697(17) Uani 1 1 d . . . . .
Fe1 Fe 0.41869(3) 0.94907(2) 0.08791(3) 0.01703(10) Uani 1 1 d . . . . .
Fe2 Fe 0.61673(4) 0.85762(2) 0.19744(4) 0.02189(11) Uani 1 1 d . . . . .
Cl4 Cl 0.12045(7) 0.79953(3) 0.18016(8) 0.0362(2) Uani 1 1 d . . . . .


_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
Cl1B O18B 1.376(19) . ?
Cl1B O16B 1.403(16) . ?
Cl1B O17B 1.44(2) . ?
Cl1B O19B 1.471(17) . ?
C9B O2 1.451(16) . ?
C1 N1 1.488(4) . ?
C1 C2 1.509(4) . ?
C2 N2 1.356(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.396(4) . ?
C3 C8 1.500(4) . ?
C4 O2 1.354(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.378(4) . ?
C5 C7 1.514(4) . ?
C6 N2 1.334(4) . ?
C9A O2 1.442(5) . ?
C10 N1 1.471(4) . ?
C10 C11 1.505(4) . ?
C11 N3 1.332(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.391(4) . ?
C12 C16 1.504(4) . ?
C13 O3 1.362(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.384(4) . ?
C14 C17 1.495(4) . ?
C15 N3 1.343(4) . ?
C18 O3 1.430(4) . ?
C19 N1 1.478(4) . ?
C19 C20 1.505(4) . ?
C20 O1 1.437(3) . ?
C20 C21 1.504(4) . ?
C21 N4 1.481(4) . ?
C22 N4 1.477(4) . ?
C22 C23 1.506(5) . ?
C23 N5 1.342(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.374(6) . ?
C25 C26 1.383(6) . ?
C26 C27 1.384(6) . ?
C27 N5 1.340(4) . ?
C28 N4 1.468(4) . ?
C28 C29 1.500(5) . ?
C29 N6 1.345(4) . ?
C29 C30 1.381(5) . ?
C30 C31 1.378(5) . ?
C31 C32 1.376(5) . ?
C32 C33 1.372(5) . ?
C33 N6 1.344(4) . ?
C34 O14 1.414(4) . ?
C35 O20 1.375(7) . ?
N1 Fe1 2.179(2) . ?
N2 Fe1 2.116(2) . ?
N3 Fe1 2.110(2) . ?
N4 Fe2 2.203(3) . ?
N5 Fe2 2.108(3) . ?
N6 Fe2 2.098(3) . ?
O1 Fe2 2.013(2) . ?
O1 Fe1 2.038(2) . ?
O4 Cl3 1.435(2) . ?
O5 Cl3 1.404(3) . ?
O6 Cl3 1.407(3) . ?
O7 Cl3 1.435(3) . ?
O8 Cl4 1.418(3) . ?
O9 Cl4 1.424(3) . ?
O10 Cl4 1.423(3) . ?
O11 Cl4 1.461(3) . ?
O12 Fe1 2.026(2) . ?
O13 Fe1 1.859(2) . ?
O14 Fe2 1.824(2) . ?
O15 Fe2 2.082(2) . ?
O16A Cl1A 1.424(7) . ?
O17A Cl1A 1.367(7) . ?
O18A Cl1A 1.332(8) . ?
O19A Cl1A 1.384(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18B Cl1B O16B 93.8(12) . . ?
O18B Cl1B O17B 98.0(17) . . ?
O16B Cl1B O17B 115.6(11) . . ?
O18B Cl1B O19B 130.2(13) . . ?
O16B Cl1B O19B 113.3(10) . . ?
O17B Cl1B O19B 105.6(16) . . ?
N1 C1 C2 109.6(2) . . ?
N2 C2 C3 121.9(3) . . ?
N2 C2 C1 115.1(3) . . ?
C3 C2 C1 123.0(3) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C8 122.1(3) . . ?
C4 C3 C8 120.2(3) . . ?
O2 C4 C3 116.8(3) . . ?
O2 C4 C5 122.4(3) . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C7 119.6(3) . . ?
C4 C5 C7 123.4(3) . . ?
N2 C6 C5 123.8(3) . . ?
N1 C10 C11 111.6(2) . . ?
N3 C11 C12 122.6(3) . . ?
N3 C11 C10 116.3(3) . . ?
C12 C11 C10 121.0(3) . . ?
C13 C12 C11 116.6(3) . . ?
C13 C12 C16 121.8(3) . . ?
C11 C12 C16 121.6(3) . . ?
O3 C13 C12 120.6(3) . . ?
O3 C13 C14 117.6(3) . . ?
C12 C13 C14 121.7(3) . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C17 122.3(3) . . ?
C13 C14 C17 121.2(3) . . ?
N3 C15 C14 122.8(3) . . ?
N1 C19 C20 113.0(2) . . ?
O1 C20 C21 110.1(2) . . ?
O1 C20 C19 110.8(3) . . ?
C21 C20 C19 108.4(3) . . ?
N4 C21 C20 113.0(3) . . ?
N4 C22 C23 110.2(3) . . ?
N5 C23 C24 121.5(3) . . ?
N5 C23 C22 116.1(3) . . ?
C24 C23 C22 122.3(3) . . ?
C25 C24 C23 119.3(4) . . ?
C24 C25 C26 119.4(4) . . ?
C27 C26 C25 118.7(4) . . ?
N5 C27 C26 121.5(4) . . ?
N4 C28 C29 112.4(3) . . ?
N6 C29 C30 121.7(3) . . ?
N6 C29 C28 116.4(3) . . ?
C30 C29 C28 121.7(3) . . ?
C31 C30 C29 118.9(3) . . ?
C32 C31 C30 119.4(3) . . ?
C33 C32 C31 119.2(3) . . ?
N6 C33 C32 121.8(3) . . ?
C10 N1 C19 111.6(2) . . ?
C10 N1 C1 111.9(2) . . ?
C19 N1 C1 108.9(2) . . ?
C10 N1 Fe1 110.28(18) . . ?
C19 N1 Fe1 105.74(17) . . ?
C1 N1 Fe1 108.17(17) . . ?
C6 N2 C2 119.0(3) . . ?
C6 N2 Fe1 124.2(2) . . ?
C2 N2 Fe1 116.8(2) . . ?
C11 N3 C15 119.6(3) . . ?
C11 N3 Fe1 117.5(2) . . ?
C15 N3 Fe1 122.90(19) . . ?
C28 N4 C22 112.5(3) . . ?
C28 N4 C21 112.5(3) . . ?
C22 N4 C21 109.0(3) . . ?
C28 N4 Fe2 109.6(2) . . ?
C22 N4 Fe2 107.67(19) . . ?
C21 N4 Fe2 105.15(18) . . ?
C23 N5 C27 119.5(3) . . ?
C23 N5 Fe2 116.7(2) . . ?
C27 N5 Fe2 123.7(2) . . ?
C33 N6 C29 119.0(3) . . ?
C33 N6 Fe2 123.3(2) . . ?
C29 N6 Fe2 117.6(2) . . ?
C20 O1 Fe2 112.74(17) . . ?
C20 O1 Fe1 111.87(17) . . ?
Fe2 O1 Fe1 133.61(10) . . ?
C4 O2 C9A 119.8(3) . . ?
C4 O2 C9B 114.8(9) . . ?
C13 O3 C18 113.9(3) . . ?
C34 O14 Fe2 136.7(2) . . ?
O18A Cl1A O17A 102.3(7) . . ?
O18A Cl1A O19A 115.1(7) . . ?
O17A Cl1A O19A 113.4(6) . . ?
O18A Cl1A O16A 110.5(6) . . ?
O17A Cl1A O16A 108.8(5) . . ?
O19A Cl1A O16A 106.6(6) . . ?
O5 Cl3 O6 112.1(3) . . ?
O5 Cl3 O7 106.2(2) . . ?
O6 Cl3 O7 109.27(19) . . ?
O5 Cl3 O4 108.9(2) . . ?
O6 Cl3 O4 110.19(18) . . ?
O7 Cl3 O4 110.0(2) . . ?
O13 Fe1 O12 95.54(9) . . ?
O13 Fe1 O1 94.04(9) . . ?
O12 Fe1 O1 170.40(8) . . ?
O13 Fe1 N3 102.17(9) . . ?
O12 Fe1 N3 86.94(9) . . ?
O1 Fe1 N3 90.57(9) . . ?
O13 Fe1 N2 103.96(10) . . ?
O12 Fe1 N2 85.30(9) . . ?
O1 Fe1 N2 92.86(9) . . ?
N3 Fe1 N2 153.32(10) . . ?
O13 Fe1 N1 177.01(10) . . ?
O12 Fe1 N1 87.45(9) . . ?
O1 Fe1 N1 82.97(8) . . ?
N3 Fe1 N1 77.76(9) . . ?
N2 Fe1 N1 76.42(9) . . ?
O14 Fe2 O1 96.34(9) . . ?
O14 Fe2 O15 95.68(10) . . ?
O1 Fe2 O15 167.97(9) . . ?
O14 Fe2 N6 102.26(11) . . ?
O1 Fe2 N6 92.24(9) . . ?
O15 Fe2 N6 84.63(11) . . ?
O14 Fe2 N5 102.87(11) . . ?
O1 Fe2 N5 94.82(10) . . ?
O15 Fe2 N5 83.06(11) . . ?
N6 Fe2 N5 152.93(11) . . ?
O14 Fe2 N4 178.95(10) . . ?
O1 Fe2 N4 82.61(9) . . ?
O15 Fe2 N4 85.37(10) . . ?
N6 Fe2 N4 77.87(10) . . ?
N5 Fe2 N4 77.19(11) . . ?
O8 Cl4 O10 110.5(2) . . ?
O8 Cl4 O9 109.7(2) . . ?
O10 Cl4 O9 111.1(2) . . ?
O8 Cl4 O11 108.29(19) . . ?
O10 Cl4 O11 106.9(2) . . ?
O9 Cl4 O11 110.4(2) . . ?

_refine_diff_density_max         1.342
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1406273'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H64 Fe2 N6 O9, 4(Cl O4), O'
_chemical_formula_sum            'C41 H64 Cl4 Fe2 N6 O26'
_chemical_formula_weight         1310.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1591 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   28.7372(12)
_cell_length_b                   12.3704(5)
_cell_length_c                   19.2633(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.3840(10)
_cell_angle_gamma                90
_cell_volume                     6459.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47118
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8160
_reflns_number_gt                6733
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  SHELXLE
_computing_molecular_graphics    'MERCURY 4.3.1'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1595P)²+24.7046P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8160
_refine_ls_number_parameters     465
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.2963
_refine_ls_wR_factor_gt          0.2774
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT214_3                   
;
PROBLEM: Atom O1_1      (Anion/Solvent) ADP max/min Ratio        6.5 prolat
RESPONSE: These alerts are generated because there is a large amount of 
disorder (perchlorate anion) in the structure.
;
_vrf_PLAT413_3                   
;
PROBLEM: Short Inter XH3 .. XHn     H21A     ..H21A     .       1.85 Ang.  
RESPONSE: The hydrogen atoms of the methyl group can rotate to avoid contact.
;
# end Validation Reply Form

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
C14A C 0.0120(4) 0.500000 0.1527(5) 0.022(2) Uani 0.5 2 d S TU P A 1
H14A H 0.047950 0.499996 0.164675 0.026 Uiso 0.5 2 calc R U P A 1
C13A C -0.0121(4) 0.4020(13) 0.1064(8) 0.030(2) Uani 0.5 1 d . U P A 1
H13A H -0.047458 0.413434 0.086307 0.036 Uiso 0.5 1 calc R U P A 1
H13B H 0.000253 0.394825 0.065438 0.036 Uiso 0.5 1 calc R U P A 1
C14B C -0.0129(7) 0.500000 0.1399(7) 0.042(3) Uani 0.5 2 d S TU P A 2
H14B H -0.048779 0.499997 0.116402 0.051 Uiso 0.5 2 calc R U P A 2
C13B C 0.0068(5) 0.4018(16) 0.1151(9) 0.045(3) Uani 0.5 1 d . U P A 2
H13C H 0.042039 0.410600 0.125794 0.054 Uiso 0.5 1 calc R U P A 2
H13D H -0.008286 0.395202 0.062181 0.054 Uiso 0.5 1 calc R U P A 2
O102 O 0.2526(17) -0.021(10) 0.7248(17) 0.20(4) Uani 0.25 1 d . . P B -1
O101 O 0.3763(15) 0.310(3) 0.437(3) 0.080(12) Uani 0.125 1 d . . P . .
C1 C -0.04604(19) 0.2334(5) 0.1137(3) 0.0561(14) Uani 1 1 d . . . . .
H1A H -0.038595 0.158017 0.126633 0.067 Uiso 1 1 calc R U . . .
H1B H -0.054746 0.240087 0.060754 0.067 Uiso 1 1 calc R U . . .
C2 C -0.08948(16) 0.2689(4) 0.1370(3) 0.0426(10) Uani 1 1 d . . . . .
C3 C -0.13766(18) 0.2412(5) 0.0955(3) 0.0504(12) Uani 1 1 d . . . . .
O100 O -0.002(3) 0(81) 0.473(2) 0.19(3) Uani 0.125 1 d . . P C -1
C4 C -0.17430(16) 0.2712(4) 0.1252(3) 0.0486(11) Uani 1 1 d . . . . .
C5 C -0.16230(17) 0.3240(5) 0.1929(3) 0.0480(11) Uani 1 1 d . . . . .
C6 C -0.11365(15) 0.3506(4) 0.2277(3) 0.0385(9) Uani 1 1 d . . . . .
H6 H -0.105274 0.389703 0.271372 0.046 Uiso 1 1 calc R U . . .
C7 C 0.04372(18) 0.2401(5) 0.1569(3) 0.0563(14) Uani 1 1 d . . . . .
H7A H 0.053412 0.254456 0.114119 0.068 Uiso 1 1 calc R U . . .
H7B H 0.037623 0.163103 0.158299 0.068 Uiso 1 1 calc R U . . .
C8 C 0.08499(16) 0.2723(4) 0.2255(3) 0.0455(11) Uani 1 1 d . . . . .
C9 C 0.13332(19) 0.2416(6) 0.2360(3) 0.0602(15) Uani 1 1 d . . . . .
C10 C 0.16806(18) 0.2658(6) 0.3038(3) 0.0590(15) Uani 1 1 d . . . . .
C11 C 0.15568(18) 0.3215(5) 0.3584(3) 0.0545(13) Uani 1 1 d . . . . .
C12 C 0.10689(16) 0.3488(4) 0.3423(2) 0.0420(10) Uani 1 1 d . . . . .
H12 H 0.097403 0.385255 0.377637 0.050 Uiso 1 1 calc R U . . .
C15 C -0.1494(2) 0.1844(7) 0.0229(3) 0.0716(18) Uani 1 1 d . . . . .
H15A H -0.134123 0.114367 0.030331 0.107 Uiso 1 1 calc R U . . .
H15B H -0.137124 0.226099 -0.009322 0.107 Uiso 1 1 calc R U . . .
H15C H -0.184495 0.176278 0.001213 0.107 Uiso 1 1 calc R U . . .
C16 C -0.2015(2) 0.3525(6) 0.2251(4) 0.0701(19) Uani 1 1 d . . . . .
H16A H -0.188077 0.400258 0.266170 0.105 Uiso 1 1 calc R U . . .
H16B H -0.213293 0.287845 0.241335 0.105 Uiso 1 1 calc R U . . .
H16C H -0.228390 0.387644 0.188426 0.105 Uiso 1 1 calc R U . . .
N1 N -0.00206(12) 0.3001(3) 0.15024(19) 0.0353(7) Uani 1 1 d . . . . .
N2 N -0.07768(12) 0.3221(3) 0.2009(2) 0.0357(7) Uani 1 1 d . . . . .
N3 N 0.07222(12) 0.3249(3) 0.2774(2) 0.0369(8) Uani 1 1 d . . . . .
O1 O -0.00239(12) 0.500000 0.21820(19) 0.0251(7) Uani 1 2 d S T P . .
O2 O -0.22305(13) 0.2524(4) 0.0860(2) 0.0640(11) Uani 1 1 d . . . . .
O3 O 0.21637(15) 0.2410(5) 0.3149(3) 0.0876(17) Uani 1 1 d . . . . .
Fe1 Fe -0.00289(2) 0.34981(4) 0.25676(3) 0.0274(2) Uani 1 1 d . . . . .
Cl1 Cl 0.37976(8) -0.02565(16) 0.43768(11) 0.0410(6) Uani 0.5 1 d . . P . .
O6 O 0.4032(3) 0.000000 0.3874(4) 0.085(2) Uani 1 2 d S T P . .
O7 O 0.4067(2) 0.000000 0.5094(3) 0.083(2) Uani 1 2 d S T P . .
O8 O 0.3312(2) 0.000000 0.4176(4) 0.089(2) Uani 1 2 d S T P . .
O9 O 0.3767(6) 0.1381(9) 0.4363(11) 0.125(6) Uani 0.5 1 d . . P . .
Cl4 Cl 0.12286(6) 0.500000 0.06047(12) 0.0574(5) Uani 1 2 d S T P . .
C17 C -0.2412(3) 0.1474(7) 0.0916(6) 0.115(4) Uani 1 1 d . . . . .
H17A H -0.240445 0.135230 0.141178 0.173 Uiso 1 1 calc R U . . .
H17B H -0.220850 0.094675 0.078878 0.173 Uiso 1 1 calc R U . . .
H17C H -0.274455 0.141201 0.058630 0.173 Uiso 1 1 calc R U . . .
C18 C 0.1476(2) 0.1844(8) 0.1771(4) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.148002 0.235286 0.139625 0.134 Uiso 1 1 calc R U . . .
H18B H 0.124111 0.128380 0.155714 0.134 Uiso 1 1 calc R U . . .
H18C H 0.179807 0.153223 0.198296 0.134 Uiso 1 1 calc R U . . .
C19 C 0.1925(2) 0.3492(7) 0.4314(4) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.176303 0.386287 0.460723 0.112 Uiso 1 1 calc R U . . .
H19B H 0.217572 0.394959 0.424420 0.112 Uiso 1 1 calc R U . . .
H19C H 0.207363 0.284059 0.456035 0.112 Uiso 1 1 calc R U . . .
C20 C 0.2364(3) 0.1519(10) 0.3585(6) 0.123(5) Uani 1 1 d . . . . .
H20A H 0.226900 0.152914 0.401751 0.184 Uiso 1 1 calc R U . . .
H20B H 0.271754 0.154371 0.372600 0.184 Uiso 1 1 calc R U . . .
H20C H 0.224529 0.086801 0.331228 0.184 Uiso 1 1 calc R U . . .
C21 C -0.0030(3) 0.3460(8) 0.4129(4) 0.090(3) Uani 1 1 d . . . D -1
H21A H -0.003603 0.396440 0.450478 0.135 Uiso 1 1 calc R U . D -1
H21B H -0.031389 0.299825 0.401442 0.135 Uiso 1 1 calc R U . D -1
H21C H 0.026423 0.303000 0.430174 0.135 Uiso 1 1 calc R U . D -1
O4 O -0.00339(15) 0.1902(3) 0.2871(2) 0.055 Uani 1 1 d D . . . .
H100 H 0.0260(12) 0.161(5) 0.322(3) 0.071 Uiso 1 1 d D U . . .
H101 H -0.0296(14) 0.177(6) 0.305(3) 0.071 Uiso 1 1 d D U . . .
O5 O -0.00358(10) 0.4027(3) 0.34952(15) 0.037 Uani 1 1 d D . . . .
H102 H 0.003828 0.500000 0.348427 0.047 Uiso 1 2 d DS U P . .
O16 O 0.1411(4) 0.500000 -0.0013(7) 0.134(4) Uani 1 2 d S T P . .
O17 O 0.0950(3) 0.4080(7) 0.0525(4) 0.126(3) Uani 1 1 d . . . . .
O18 O 0.1645(5) 0.500000 0.1184(9) 0.199(8) Uani 1 2 d S T P . .
Cl1_1 Cl 0.0107(3) 0.000000 0.0062(8) 0.076(3) Uani 0.5 2 d DS TU P E 1
O1_1 O 0.0338(12) -0.015(2) 0.0837(9) 0.167(11) Uani 0.25 1 d D U P E 1
O2_1 O -0.0053(14) 0.1106(11) -0.005(2) 0.068(5) Uani 0.25 1 d D U P E 1
O3_1 O -0.0318(9) -0.067(2) -0.0188(16) 0.149(11) Uani 0.25 1 d D U P E 1
O4_1 O 0.0439(11) -0.017(2) -0.0329(19) 0.151(9) Uani 0.25 1 d D U P E 1
Cl1_2 Cl -0.10414(12) 0.000000 0.2416(2) 0.0481(7) Uani 0.5 2 d DS TU P F 1
O1_2 O -0.1569(3) 0.000000 0.2170(6) 0.0481(7) Uani 0.5 2 d DS TU P F 1
O2_2 O -0.0835(5) 0.0878(9) 0.2910(8) 0.0481(7) Uani 0.25 1 d D U P F 1
O3_2 O -0.0884(3) 0.000000 0.1818(5) 0.0481(7) Uani 0.5 2 d DS TU P F 1
O4_2 O -0.0918(5) -0.1015(8) 0.2782(8) 0.0481(7) Uani 0.25 1 d D U P F 1
Cl1_3 Cl 0.09451(12) 0.000000 0.3362(4) 0.137(2) Uani 1 2 d DS TU P . .
O1_3 O 0.0768(9) 0.0860(18) 0.3688(14) 0.141(8) Uani 0.5 1 d D U P . .
O2_3 O 0.0673(6) 0.000000 0.2556(6) 0.173(5) Uani 1 2 d DS TU P . .
O3_3 O 0.0805(6) -0.0996(15) 0.3633(13) 0.112(6) Uani 0.5 1 d D U P . .
O4_3 O 0.1450(4) 0.000000 0.3478(15) 0.289(11) Uani 1 2 d DS TU 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
C14A O1 1.454(10) . ?
C14A C13A 1.528(16) . ?
C14A C13A 1.528(16) 6_565 ?
C13A N1 1.491(16) . ?
C14B O1 1.437(12) . ?
C14B C13B 1.48(2) 6_565 ?
C14B C13B 1.48(2) . ?
C13B N1 1.49(2) . ?
C1 N1 1.478(6) . ?
C1 C2 1.524(7) . ?
C2 N2 1.337(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.405(7) . ?
C3 C15 1.500(8) . ?
C4 O2 1.373(5) . ?
C4 C5 1.395(8) . ?
C5 C6 1.375(6) . ?
C5 C16 1.498(7) . ?
C6 N2 1.347(5) . ?
C7 N1 1.479(5) . ?
C7 C8 1.507(7) . ?
C8 N3 1.343(6) . ?
C8 C9 1.388(6) . ?
C9 C10 1.389(8) . ?
C9 C18 1.505(8) . ?
C10 O3 1.368(6) . ?
C10 C11 1.398(8) . ?
C11 C12 1.374(6) . ?
C11 C19 1.493(7) . ?
C12 N3 1.347(6) . ?
N1 Fe1 2.150(3) . ?
N2 Fe1 2.088(3) . ?
N3 Fe1 2.084(3) . ?
O1 Fe1 2.0026(14) 6_565 ?
O1 Fe1 2.0026(14) . ?
O2 C17 1.417(8) . ?
O3 C20 1.390(10) . ?
Fe1 O5 1.909(3) . ?
Fe1 O4 2.060(4) . ?
Cl1 Cl1 0.635(4) 6 ?
Cl1 O8 1.356(7) . ?
Cl1 O7 1.378(6) . ?
Cl1 O6 1.387(6) . ?
Cl1 O9 1.394(11) 6 ?
Cl1 O9 2.027(12) . ?
Cl4 O18 1.338(10) . ?
Cl4 O17 1.370(7) . ?
Cl4 O17 1.370(7) 6_565 ?
Cl4 O16 1.450(10) . ?
C21 O5 1.403(8) . ?
Cl1_1 Cl1_1 0.581(17) 5 ?
Cl1_1 O3_1 1.011(19) 5 ?
Cl1_1 O3_1 1.011(19) 2 ?
Cl1_1 O2_1 1.376(16) 5 ?
Cl1_1 O2_1 1.376(16) 2 ?
Cl1_1 O4_1 1.413(13) . ?
Cl1_1 O4_1 1.413(13) 6 ?
Cl1_1 O3_1 1.424(13) . ?
Cl1_1 O3_1 1.424(13) 6 ?
Cl1_1 O1_1 1.431(13) . ?
Cl1_1 O1_1 1.431(13) 6 ?
Cl1_1 O2_1 1.436(12) . ?
O1_1 O1_1 0.37(5) 6 ?
O1_1 O3_1 1.39(4) 2 ?
O1_1 O3_1 1.60(3) 5 ?
O2_1 O2_1 0.30(7) 2 ?
O2_1 O3_1 0.90(6) 6 ?
O2_1 O3_1 1.15(4) 5 ?
O3_1 O4_1 1.32(4) 2 ?
O3_1 O4_1 1.56(3) 5 ?
O3_1 O3_1 1.66(6) 6 ?
O3_1 O3_1 1.73(5) 2 ?
O4_1 O4_1 0.42(5) 6 ?
Cl1_2 O3_2 1.369(9) . ?
Cl1_2 O4_2 1.426(10) . ?
Cl1_2 O4_2 1.426(10) 6 ?
Cl1_2 O1_2 1.430(8) . ?
Cl1_2 O2_2 1.436(10) . ?
Cl1_2 O2_2 1.436(10) 6 ?
O2_2 O4_2 0.33(2) 6 ?
Cl1_3 O4_3 1.392(9) . ?
Cl1_3 O1_3 1.414(11) 6 ?
Cl1_3 O1_3 1.414(11) . ?
Cl1_3 O3_3 1.446(11) 6 ?
Cl1_3 O3_3 1.446(11) . ?
Cl1_3 O2_3 1.490(10) . ?
O1_3 O3_3 0.24(5) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C14A C13A 107.6(7) . . ?
O1 C14A C13A 107.6(7) . 6_565 ?
C13A C14A C13A 105.0(13) . 6_565 ?
N1 C13A C14A 112.0(9) . . ?
O1 C14B C13B 111.6(10) . 6_565 ?
O1 C14B C13B 111.6(10) . . ?
C13B C14B C13B 109.9(17) 6_565 . ?
C14B C13B N1 113.8(11) . . ?
N1 C1 C2 110.7(4) . . ?
N2 C2 C3 123.3(4) . . ?
N2 C2 C1 115.5(4) . . ?
C3 C2 C1 121.1(4) . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C15 121.6(5) . . ?
C4 C3 C15 122.4(4) . . ?
O2 C4 C5 119.0(5) . . ?
O2 C4 C3 119.8(5) . . ?
C5 C4 C3 121.2(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C16 121.6(5) . . ?
C4 C5 C16 120.7(5) . . ?
N2 C6 C5 122.4(4) . . ?
N1 C7 C8 111.2(4) . . ?
N3 C8 C9 122.1(4) . . ?
N3 C8 C7 116.8(4) . . ?
C9 C8 C7 120.9(4) . . ?
C8 C9 C10 116.7(5) . . ?
C8 C9 C18 121.9(5) . . ?
C10 C9 C18 121.3(5) . . ?
O3 C10 C9 118.3(5) . . ?
O3 C10 C11 119.5(5) . . ?
C9 C10 C11 122.1(4) . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C19 120.5(5) . . ?
C10 C11 C19 122.9(5) . . ?
N3 C12 C11 122.7(4) . . ?
C1 N1 C7 110.9(4) . . ?
C1 N1 C13B 120.3(7) . . ?
C7 N1 C13B 100.5(6) . . ?
C1 N1 C13A 103.2(6) . . ?
C7 N1 C13A 118.2(6) . . ?
C1 N1 Fe1 109.6(3) . . ?
C7 N1 Fe1 110.6(3) . . ?
C13B N1 Fe1 104.5(7) . . ?
C13A N1 Fe1 103.8(6) . . ?
C2 N2 C6 119.3(4) . . ?
C2 N2 Fe1 117.3(3) . . ?
C6 N2 Fe1 123.3(3) . . ?
C8 N3 C12 119.8(4) . . ?
C8 N3 Fe1 116.8(3) . . ?
C12 N3 Fe1 123.0(3) . . ?
C14A O1 Fe1 111.18(10) . 6_565 ?
C14B O1 Fe1 111.38(11) . . ?
C14A O1 Fe1 111.18(10) . . ?
Fe1 O1 Fe1 136.16(18) 6_565 . ?
C4 O2 C17 116.5(5) . . ?
C10 O3 C20 117.9(6) . . ?
O5 Fe1 O1 91.88(13) . . ?
O5 Fe1 O4 93.43(16) . . ?
O1 Fe1 O4 174.69(15) . . ?
O5 Fe1 N3 101.76(13) . . ?
O1 Fe1 N3 94.22(15) . . ?
O4 Fe1 N3 84.74(16) . . ?
O5 Fe1 N2 102.11(13) . . ?
O1 Fe1 N2 95.39(15) . . ?
O4 Fe1 N2 83.45(16) . . ?
N3 Fe1 N2 153.90(16) . . ?
O5 Fe1 N1 176.57(14) . . ?
O1 Fe1 N1 84.69(14) . . ?
O4 Fe1 N1 90.00(16) . . ?
N3 Fe1 N1 78.52(14) . . ?
N2 Fe1 N1 78.28(13) . . ?
Cl1 Cl1 O8 76.48(11) 6 . ?
Cl1 Cl1 O7 76.69(10) 6 . ?
O8 Cl1 O7 114.5(4) . . ?
Cl1 Cl1 O6 76.77(10) 6 . ?
O8 Cl1 O6 116.0(5) . . ?
O7 Cl1 O6 113.9(4) . . ?
Cl1 Cl1 O9 176.6(6) 6 6 ?
O8 Cl1 O9 100.1(7) . 6 ?
O7 Cl1 O9 105.0(9) . 6 ?
O6 Cl1 O9 104.9(8) . 6 ?
Cl1 Cl1 O9 2.4(4) 6 . ?
O8 Cl1 O9 74.1(4) . . ?
O7 Cl1 O9 77.9(6) . . ?
O6 Cl1 O9 78.0(5) . . ?
O9 Cl1 O9 174.2(11) 6 . ?
Cl1 O6 Cl1 26.5(2) 6 . ?
Cl1 O7 Cl1 26.6(2) . 6 ?
Cl1 O8 Cl1 27.1(2) . 6 ?
Cl1 O9 Cl1 1.1(2) 6 . ?
O18 Cl4 O17 114.9(5) . . ?
O18 Cl4 O17 114.8(5) . 6_565 ?
O17 Cl4 O17 112.3(8) . 6_565 ?
O18 Cl4 O16 102.7(11) . . ?
O17 Cl4 O16 105.3(4) . . ?
O17 Cl4 O16 105.3(4) 6_565 . ?
C21 O5 Fe1 130.0(5) . . ?
Cl1_1 Cl1_1 O3_1 125(2) 5 5 ?
Cl1_1 Cl1_1 O3_1 125(2) 5 2 ?
O3_1 Cl1_1 O3_1 111(4) 5 2 ?
Cl1_1 Cl1_1 O2_1 84.0(16) 5 5 ?
O3_1 Cl1_1 O2_1 151(2) 5 5 ?
O3_1 Cl1_1 O2_1 41(3) 2 5 ?
Cl1_1 Cl1_1 O2_1 84.0(16) 5 2 ?
O3_1 Cl1_1 O2_1 41(3) 5 2 ?
O3_1 Cl1_1 O2_1 151(2) 2 2 ?
O2_1 Cl1_1 O2_1 168(3) 5 2 ?
Cl1_1 Cl1_1 O4_1 126(3) 5 . ?
O3_1 Cl1_1 O4_1 78.0(19) 5 . ?
O3_1 Cl1_1 O4_1 63(2) 2 . ?
O2_1 Cl1_1 O4_1 86.3(19) 5 . ?
O2_1 Cl1_1 O4_1 103(3) 2 . ?
Cl1_1 Cl1_1 O4_1 126(3) 5 6 ?
O3_1 Cl1_1 O4_1 63(2) 5 6 ?
O3_1 Cl1_1 O4_1 78.0(19) 2 6 ?
O2_1 Cl1_1 O4_1 103(3) 5 6 ?
O2_1 Cl1_1 O4_1 86.3(19) 2 6 ?
O4_1 Cl1_1 O4_1 17(2) . 6 ?
Cl1_1 Cl1_1 O3_1 35.8(14) 5 . ?
O3_1 Cl1_1 O3_1 160.4(9) 5 . ?
O3_1 Cl1_1 O3_1 89(3) 2 . ?
O2_1 Cl1_1 O3_1 48.3(17) 5 . ?
O2_1 Cl1_1 O3_1 120(2) 2 . ?
O4_1 Cl1_1 O3_1 112.9(15) . . ?
O4_1 Cl1_1 O3_1 124.2(18) 6 . ?
Cl1_1 Cl1_1 O3_1 35.8(14) 5 6 ?
O3_1 Cl1_1 O3_1 89(3) 5 6 ?
O3_1 Cl1_1 O3_1 160.4(9) 2 6 ?
O2_1 Cl1_1 O3_1 120(2) 5 6 ?
O2_1 Cl1_1 O3_1 48.3(17) 2 6 ?
O4_1 Cl1_1 O3_1 124.2(18) . 6 ?
O4_1 Cl1_1 O3_1 112.9(15) 6 6 ?
O3_1 Cl1_1 O3_1 72(3) . 6 ?
Cl1_1 Cl1_1 O1_1 119(3) 5 . ?
O3_1 Cl1_1 O1_1 80(2) 5 . ?
O3_1 Cl1_1 O1_1 67(2) 2 . ?
O2_1 Cl1_1 O1_1 84.3(19) 5 . ?
O2_1 Cl1_1 O1_1 99(3) 2 . ?
O4_1 Cl1_1 O1_1 112.0(16) . . ?
O4_1 Cl1_1 O1_1 114.4(16) 6 . ?
O3_1 Cl1_1 O1_1 109.1(15) . . ?
O3_1 Cl1_1 O1_1 118.6(17) 6 . ?
Cl1_1 Cl1_1 O1_1 119(3) 5 6 ?
O3_1 Cl1_1 O1_1 67(2) 5 6 ?
O3_1 Cl1_1 O1_1 80(2) 2 6 ?
O2_1 Cl1_1 O1_1 99(3) 5 6 ?
O2_1 Cl1_1 O1_1 84.3(19) 2 6 ?
O4_1 Cl1_1 O1_1 114.4(16) . 6 ?
O4_1 Cl1_1 O1_1 112.0(16) 6 6 ?
O3_1 Cl1_1 O1_1 118.5(17) . 6 ?
O3_1 Cl1_1 O1_1 109.1(15) 6 6 ?
O1_1 Cl1_1 O1_1 15(2) . 6 ?
Cl1_1 Cl1_1 O2_1 72.3(15) 5 . ?
O3_1 Cl1_1 O2_1 52(2) 5 . ?
O3_1 Cl1_1 O2_1 163(3) 2 . ?
O2_1 Cl1_1 O2_1 156.3(7) 5 . ?
O2_1 Cl1_1 O2_1 12(3) 2 . ?
O4_1 Cl1_1 O2_1 107.5(17) . . ?
O4_1 Cl1_1 O2_1 91(2) 6 . ?
O3_1 Cl1_1 O2_1 108.0(17) . . ?
O3_1 Cl1_1 O2_1 37(2) 6 . ?
O1_1 Cl1_1 O2_1 107.1(17) . . ?
O1_1 Cl1_1 O2_1 93(2) 6 . ?
O1_1 O1_1 O3_1 117.7(15) 6 2 ?
O1_1 O1_1 Cl1_1 82.6(10) 6 . ?
O3_1 O1_1 Cl1_1 42.0(9) 2 . ?
O1_1 O1_1 O3_1 50.4(13) 6 5 ?
O3_1 O1_1 O3_1 67(2) 2 5 ?
Cl1_1 O1_1 O3_1 38.5(8) . 5 ?
O1_1 O1_1 Cl1_1 84.1(8) 6 5 ?
O3_1 O1_1 Cl1_1 51.4(9) 2 5 ?
Cl1_1 O1_1 Cl1_1 16.5(8) . 5 ?
O3_1 O1_1 Cl1_1 49.4(8) 5 5 ?
O2_1 O2_1 O3_1 140(7) 2 6 ?
O2_1 O2_1 O3_1 30(6) 2 5 ?
O3_1 O2_1 O3_1 115(2) 6 5 ?
O2_1 O2_1 Cl1_1 95.5(19) 2 5 ?
O3_1 O2_1 Cl1_1 47.3(16) 6 5 ?
O3_1 O2_1 Cl1_1 68.1(12) 5 5 ?
O2_1 O2_1 Cl1_1 72.4(17) 2 . ?
O3_1 O2_1 Cl1_1 71.0(16) 6 . ?
O3_1 O2_1 Cl1_1 44.4(11) 5 . ?
Cl1_1 O2_1 Cl1_1 23.7(7) 5 . ?
O2_1 O3_1 Cl1_1 92(2) 6 5 ?
O2_1 O3_1 O2_1 10(3) 6 5 ?
Cl1_1 O3_1 O2_1 83.3(19) 5 5 ?
O2_1 O3_1 O4_1 118(4) 6 2 ?
Cl1_1 O3_1 O4_1 73(2) 5 2 ?
O2_1 O3_1 O4_1 111(3) 5 2 ?
O2_1 O3_1 O1_1 109(4) 6 2 ?
Cl1_1 O3_1 O1_1 71.1(19) 5 2 ?
O2_1 O3_1 O1_1 109(3) 5 2 ?
O4_1 O3_1 O1_1 121(3) 2 2 ?
O2_1 O3_1 Cl1_1 72.5(16) 6 . ?
Cl1_1 O3_1 Cl1_1 19.6(9) 5 . ?
O2_1 O3_1 Cl1_1 63.7(15) 5 . ?
O4_1 O3_1 Cl1_1 83.1(17) 2 . ?
O1_1 O3_1 Cl1_1 78.9(16) 2 . ?
O2_1 O3_1 O4_1 124(4) 6 5 ?
Cl1_1 O3_1 O4_1 62.6(16) 5 5 ?
O2_1 O3_1 O4_1 116(3) 5 5 ?
O4_1 O3_1 O4_1 13.6(17) 2 5 ?
O1_1 O3_1 O4_1 108(3) 2 5 ?
Cl1_1 O3_1 O4_1 75.0(14) . 5 ?
O2_1 O3_1 O1_1 115(4) 6 5 ?
Cl1_1 O3_1 O1_1 61.8(16) 5 5 ?
O2_1 O3_1 O1_1 113(3) 5 5 ?
O4_1 O3_1 O1_1 110(3) 2 5 ?
O1_1 O3_1 O1_1 11.8(17) 2 5 ?
Cl1_1 O3_1 O1_1 72.3(13) . 5 ?
O4_1 O3_1 O1_1 97(2) 5 5 ?
O2_1 O3_1 O3_1 126.7(14) 6 6 ?
Cl1_1 O3_1 O3_1 35(2) 5 6 ?
O2_1 O3_1 O3_1 117.9(19) 5 6 ?
O4_1 O3_1 O3_1 61.7(16) 2 6 ?
O1_1 O3_1 O3_1 62.3(15) 2 6 ?
Cl1_1 O3_1 O3_1 54.2(14) . 6 ?
O4_1 O3_1 O3_1 48.1(13) 5 6 ?
O1_1 O3_1 O3_1 50.4(13) 5 6 ?
O2_1 O3_1 O3_1 36.8(14) 6 2 ?
Cl1_1 O3_1 O3_1 55(2) 5 2 ?
O2_1 O3_1 O3_1 27.9(19) 5 2 ?
O4_1 O3_1 O3_1 101(2) 2 2 ?
O1_1 O3_1 O3_1 96(2) 2 2 ?
Cl1_1 O3_1 O3_1 35.8(14) . 2 ?
O4_1 O3_1 O3_1 99.3(19) 5 2 ?
O1_1 O3_1 O3_1 95.0(19) 5 2 ?
O3_1 O3_1 O3_1 90.003(3) 6 2 ?
O4_1 O4_1 O3_1 118.3(16) 6 2 ?
O4_1 O4_1 Cl1_1 81.5(10) 6 . ?
O3_1 O4_1 Cl1_1 43.3(9) 2 . ?
O4_1 O4_1 O3_1 48.1(13) 6 5 ?
O3_1 O4_1 O3_1 70(2) 2 5 ?
Cl1_1 O4_1 O3_1 39.4(8) . 5 ?
O4_1 O4_1 Cl1_1 83.4(8) 6 5 ?
O3_1 O4_1 Cl1_1 51.0(10) 2 5 ?
Cl1_1 O4_1 Cl1_1 14.9(9) . 5 ?
O3_1 O4_1 Cl1_1 49.1(8) 5 5 ?
O3_2 Cl1_2 O4_2 108.6(8) . . ?
O3_2 Cl1_2 O4_2 108.6(8) . 6 ?
O4_2 Cl1_2 O4_2 123.3(12) . 6 ?
O3_2 Cl1_2 O1_2 109.4(6) . . ?
O4_2 Cl1_2 O1_2 103.1(6) . . ?
O4_2 Cl1_2 O1_2 103.1(6) 6 . ?
O3_2 Cl1_2 O2_2 112.2(8) . . ?
O4_2 Cl1_2 O2_2 110.9(7) . . ?
O4_2 Cl1_2 O2_2 13.1(8) 6 . ?
O1_2 Cl1_2 O2_2 112.2(7) . . ?
O3_2 Cl1_2 O2_2 112.2(8) . 6 ?
O4_2 Cl1_2 O2_2 13.1(8) . 6 ?
O4_2 Cl1_2 O2_2 110.9(7) 6 6 ?
O1_2 Cl1_2 O2_2 112.2(7) . 6 ?
O2_2 Cl1_2 O2_2 98.2(11) . 6 ?
O4_2 O2_2 Cl1_2 82(3) 6 . ?
O2_2 O4_2 Cl1_2 85(3) 6 . ?
O4_3 Cl1_3 O1_3 116.1(12) . 6 ?
O4_3 Cl1_3 O1_3 116.1(12) . . ?
O1_3 Cl1_3 O1_3 98(3) 6 . ?
O4_3 Cl1_3 O3_3 110.0(8) . 6 ?
O1_3 Cl1_3 O3_3 107.3(9) 6 6 ?
O1_3 Cl1_3 O3_3 10(2) . 6 ?
O4_3 Cl1_3 O3_3 110.0(8) . . ?
O1_3 Cl1_3 O3_3 10(2) 6 . ?
O1_3 Cl1_3 O3_3 107.3(9) . . ?
O3_3 Cl1_3 O3_3 117(2) 6 . ?
O4_3 Cl1_3 O2_3 109.0(12) . . ?
O1_3 Cl1_3 O2_3 108.7(11) 6 . ?
O1_3 Cl1_3 O2_3 108.7(11) . . ?
O3_3 Cl1_3 O2_3 105.3(10) 6 . ?
O3_3 Cl1_3 O2_3 105.3(10) . . ?
O3_3 O1_3 Cl1_3 93(5) 6 . ?
O1_3 O3_3 Cl1_3 77(4) 6 . ?

_refine_diff_density_max         2.613
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.169

