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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z10teagd_sq
_database_code_depnum_ccdc_archive 'CCDC 1559987'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C16 H36 N), C18 H45 Fe3 Gd2 N47 O9, C H2 Cl2, 0.5(C2 H6 O)'
_chemical_formula_sum            'C68 H158 Cl2 Fe3 Gd2 N50 O9.5'
_chemical_formula_weight         2381.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3536 1.0498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1078 4.7884 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1779 0.2020 '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                   16.989(2)
_cell_length_b                   17.111(2)
_cell_length_c                   22.479(3)
_cell_angle_alpha                68.741(2)
_cell_angle_beta                 80.570(2)
_cell_angle_gamma                63.397(2)
_cell_volume                     5445.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9305
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      32.40

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.338
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   
;
SADABS in Apex2 (Bruker AXS Inc., 2005)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.80039
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            104884
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         30.868
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23862
_reflns_number_gt                20789
_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.
 
 In the lattice a CH2Cl2 and an C2H5OH were mutually (and badly) 
 disordered over an inversion centre. 
 The contributions of these to the structure calculations was
 calculated using SQUEEZE (Spek, A.L., Acta Cryst., 2015, C71, 
 9-18), as implemented in PLATON (Spek, A.L., Acta Cryst., 2009,
 D65, 148-155).
 The atoms of these disordered ("SQUEEZEd") molecules are included
 in the SFAC/UNIT list.
 Structure factors included these contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;In addition to the SQUEEZEd CH2Cl2+C2H6OH (see above), a further
 (apparently pure) CH2Cl2 was disordered over another inversion centre,
 but was refined using half-occupancy isotropic atoms with a
 similarity resraint applied to the C-Cl bond lengths.
 A small number of carbon atoms in the tetrabutylammonium counterions
 were disordered and refined with pairs of partial-occupancy carbon 
 atoms with similarity restraints applied to C-C bond lengths.
 O-H bond lengths restrained to 0.92(4) Ang., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+2.9420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23862
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_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
Gd1 Gd 0.35826(2) 0.34022(2) 0.16494(2) 0.02442(4) Uani 1 1 d . . . . .
Gd2 Gd 0.36844(2) 0.29202(2) 0.33712(2) 0.02370(4) Uani 1 1 d . . . . .
Fe1 Fe 0.53823(2) 0.11452(2) 0.27105(2) 0.03294(9) Uani 1 1 d . . . . .
Fe2 Fe 0.39949(2) 0.51014(2) 0.20475(2) 0.02568(8) Uani 1 1 d . . . . .
Fe3 Fe 0.16074(2) 0.33008(3) 0.27343(2) 0.02855(8) Uani 1 1 d . . . . .
O1 O 0.46942(11) 0.25634(11) 0.24760(8) 0.0240(3) Uani 1 1 d D . . . .
H1 H 0.5006(18) 0.2785(19) 0.2453(14) 0.029 Uiso 1 1 d D U . . .
O2 O 0.33279(11) 0.42542(11) 0.23799(8) 0.0237(3) Uani 1 1 d D . . . .
H2 H 0.2836(16) 0.4558(19) 0.2354(14) 0.028 Uiso 1 1 d D U . . .
O3 O 0.29701(11) 0.26806(12) 0.26606(8) 0.0265(4) Uani 1 1 d D . . . .
H3 H 0.3163(19) 0.2168(17) 0.2670(14) 0.032 Uiso 1 1 d D U . . .
N1 N 0.34912(15) 0.37303(15) 0.03481(10) 0.0313(5) Uani 1 1 d . . . . .
C1 C 0.43801(18) 0.35773(19) 0.00696(13) 0.0359(6) Uani 1 1 d . . . . .
H1A H 0.451110 0.409710 0.004406 0.043 Uiso 1 1 calc R U . . .
H1B H 0.438679 0.357158 -0.037006 0.043 Uiso 1 1 calc R U . . .
C2 C 0.50828(19) 0.26856(19) 0.04541(13) 0.0376(6) Uani 1 1 d . . . . .
H2A H 0.500768 0.215774 0.041723 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5990(2) 0.2612(2) 0.02205(16) 0.0464(7) Uani 1 1 d . . . . .
H3A H 0.606037 0.262436 -0.022392 0.070 Uiso 1 1 calc R U . . .
H3B H 0.606558 0.313307 0.024771 0.070 Uiso 1 1 calc R U . . .
H3C H 0.643409 0.202978 0.048600 0.070 Uiso 1 1 calc R U . . .
O4 O 0.49308(13) 0.26717(13) 0.11039(9) 0.0339(4) Uani 1 1 d D . . . .
H4 H 0.5328(19) 0.227(2) 0.1327(14) 0.041 Uiso 1 1 d D U . . .
C4 C 0.28713(19) 0.47018(19) 0.00291(13) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.226531 0.474541 0.006589 0.043 Uiso 1 1 calc R U . . .
H4B H 0.302062 0.488788 -0.043022 0.043 Uiso 1 1 calc R U . . .
C5 C 0.29042(18) 0.53507(17) 0.03165(12) 0.0313(6) Uani 1 1 d . . . . .
H5A H 0.350455 0.534098 0.025771 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2222(2) 0.63244(19) 0.00239(13) 0.0404(7) Uani 1 1 d . . . . .
H6A H 0.235250 0.655547 -0.043063 0.061 Uiso 1 1 calc R U . . .
H6B H 0.163770 0.632612 0.007203 0.061 Uiso 1 1 calc R U . . .
H6C H 0.223371 0.672403 0.024015 0.061 Uiso 1 1 calc R U . . .
O5 O 0.27310(12) 0.49925(12) 0.09833(8) 0.0298(4) Uani 1 1 d D . . . .
H5 H 0.272(2) 0.5374(19) 0.1151(14) 0.036 Uiso 1 1 d D U . . .
C7 C 0.3198(2) 0.3087(2) 0.02591(13) 0.0378(6) Uani 1 1 d . . . . .
H7A H 0.370092 0.247164 0.033276 0.045 Uiso 1 1 calc R U . . .
H7B H 0.299829 0.331569 -0.018659 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2464(2) 0.2992(2) 0.07050(14) 0.0411(7) Uani 1 1 d . . . . .
H8A H 0.192903 0.359474 0.060127 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2243(3) 0.2235(3) 0.06815(17) 0.0548(9) Uani 1 1 d . . . . .
H9A H 0.202616 0.239999 0.025498 0.082 Uiso 1 1 calc R U . . .
H9B H 0.277183 0.164898 0.077512 0.082 Uiso 1 1 calc R U . . .
H9C H 0.178685 0.216943 0.099908 0.082 Uiso 1 1 calc R U . . .
O6 O 0.27836(15) 0.27585(16) 0.13307(10) 0.0441(5) Uani 1 1 d D . . . .
H6 H 0.237(2) 0.270(2) 0.1589(15) 0.053 Uiso 1 1 d D U . . .
N2 N 0.37967(15) 0.26467(15) 0.46408(10) 0.0336(5) Uani 1 1 d . . . . .
C10 C 0.47118(19) 0.2402(2) 0.48032(13) 0.0391(6) Uani 1 1 d . . . . .
H10A H 0.478141 0.297747 0.471827 0.047 Uiso 1 1 calc R U . . .
H10B H 0.481270 0.205015 0.526448 0.047 Uiso 1 1 calc R U . . .
C11 C 0.53832(19) 0.1841(2) 0.44315(13) 0.0380(6) Uani 1 1 d . . . . .
H11A H 0.534189 0.124164 0.453138 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6309(2) 0.1659(2) 0.45645(15) 0.0474(8) Uani 1 1 d . . . . .
H12A H 0.645480 0.128695 0.501354 0.071 Uiso 1 1 calc R U . . .
H12B H 0.672840 0.132412 0.429119 0.071 Uiso 1 1 calc R U . . .
H12C H 0.634044 0.224936 0.447468 0.071 Uiso 1 1 calc R U . . .
O7 O 0.51586(13) 0.23926(14) 0.37673(9) 0.0354(4) Uani 1 1 d D . . . .
H7 H 0.547(2) 0.206(2) 0.3547(15) 0.042 Uiso 1 1 d D U . . .
C13 C 0.3184(2) 0.3516(2) 0.47580(14) 0.0405(7) Uani 1 1 d . . . . .
H13A H 0.328165 0.346952 0.519420 0.049 Uiso 1 1 calc R U . . .
H13B H 0.257220 0.360149 0.473581 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3294(2) 0.4345(2) 0.42874(14) 0.0402(7) Uani 1 1 d . . . . .
H14A H 0.385833 0.433083 0.437705 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2541(2) 0.5242(2) 0.43185(17) 0.0555(9) Uani 1 1 d . . . . .
H15A H 0.252126 0.528636 0.474368 0.083 Uiso 1 1 calc R U . . .
H15B H 0.262938 0.576395 0.399643 0.083 Uiso 1 1 calc R U . . .
H15C H 0.198557 0.525591 0.423569 0.083 Uiso 1 1 calc R U . . .
O8 O 0.33500(13) 0.42479(12) 0.36722(9) 0.0335(4) Uani 1 1 d D . . . .
H8 H 0.338(2) 0.4674(19) 0.3429(14) 0.040 Uiso 1 1 d D U . . .
C16 C 0.3545(2) 0.1888(2) 0.50351(13) 0.0405(7) Uani 1 1 d . . . . .
H16A H 0.341571 0.191309 0.547509 0.049 Uiso 1 1 calc R U . . .
H16B H 0.404749 0.128677 0.505540 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2755(2) 0.1945(2) 0.47734(13) 0.0399(7) Uani 1 1 d . . . . .
H17A H 0.223227 0.252419 0.478926 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2555(2) 0.1119(2) 0.51381(15) 0.0518(8) Uani 1 1 d . . . . .
H18A H 0.240950 0.110300 0.558141 0.078 Uiso 1 1 calc R U . . .
H18B H 0.205441 0.116865 0.494018 0.078 Uiso 1 1 calc R U . . .
H18C H 0.307111 0.055050 0.512924 0.078 Uiso 1 1 calc R U . . .
O9 O 0.29715(13) 0.19926(13) 0.41210(9) 0.0349(4) Uani 1 1 d D . . . .
H9 H 0.2560(19) 0.197(2) 0.3956(15) 0.042 Uiso 1 1 d D U . . .
N11 N 0.45436(16) 0.12243(15) 0.34971(12) 0.0409(6) Uani 1 1 d . . . . .
N12 N 0.45175(16) 0.05606(15) 0.39112(12) 0.0389(6) Uani 1 1 d . . . . .
N13 N 0.4479(2) -0.00526(18) 0.43179(15) 0.0714(10) Uani 1 1 d . . . . .
N21 N 0.44551(14) 0.43687(14) 0.13963(10) 0.0273(4) Uani 1 1 d . . . . .
N22 N 0.51455(15) 0.43113(14) 0.11366(11) 0.0310(5) Uani 1 1 d . . . . .
N23 N 0.57958(19) 0.42662(19) 0.08854(15) 0.0563(8) Uani 1 1 d . . . . .
N31 N 0.17605(17) 0.42906(18) 0.19359(11) 0.0444(6) Uani 1 1 d . . . . .
N32 N 0.12653(15) 0.46967(16) 0.14823(11) 0.0334(5) Uani 1 1 d . . . . .
N33 N 0.08294(17) 0.50770(18) 0.10407(13) 0.0460(6) Uani 1 1 d . . . . .
N41 N 0.19849(14) 0.38437(14) 0.33074(10) 0.0297(5) Uani 1 1 d . . . . .
N42 N 0.15345(16) 0.46137(16) 0.33081(12) 0.0404(6) Uani 1 1 d . . . . .
N43 N 0.1107(2) 0.5347(2) 0.3319(2) 0.0832(12) Uani 1 1 d . . . . .
N51 N 0.61352(15) 0.11381(14) 0.18973(11) 0.0334(5) Uani 1 1 d . . . . .
N52 N 0.66559(16) 0.04454(16) 0.17890(11) 0.0385(5) Uani 1 1 d . . . . .
N53 N 0.7165(2) -0.02070(19) 0.16789(15) 0.0596(8) Uani 1 1 d . . . . .
N61 N 0.5971(2) -0.02290(19) 0.3055(2) 0.0975(15) Uani 1 1 d . . . . .
N62 N 0.57746(18) -0.08484(17) 0.32555(12) 0.0447(6) Uani 1 1 d . . . . .
N63 N 0.5630(2) -0.1482(2) 0.34773(15) 0.0623(8) Uani 1 1 d . . . . .
N71 N 0.43501(19) 0.1327(2) 0.21912(18) 0.0693(10) Uani 1 1 d . . . . .
N72 N 0.44858(17) 0.10060(18) 0.17719(15) 0.0488(7) Uani 1 1 d . . . . .
N73 N 0.4598(2) 0.07195(19) 0.13645(14) 0.0532(7) Uani 1 1 d . . . . .
N81 N 0.63173(17) 0.1257(2) 0.31314(13) 0.0509(7) Uani 1 1 d . . . . .
N82 N 0.70890(16) 0.07588(16) 0.31528(11) 0.0387(5) Uani 1 1 d . . . . .
N83 N 0.78310(17) 0.03134(18) 0.31711(14) 0.0491(7) Uani 1 1 d . . . . .
N91 N 0.50202(16) 0.40592(15) 0.26245(11) 0.0373(5) Uani 1 1 d . . . . .
N92 N 0.52933(15) 0.41201(16) 0.30593(12) 0.0363(5) Uani 1 1 d . . . . .
N93 N 0.55707(19) 0.4143(2) 0.34826(14) 0.0535(7) Uani 1 1 d . . . . .
N101 N 0.46421(15) 0.59080(15) 0.15979(12) 0.0354(5) Uani 1 1 d . . . . .
N102 N 0.53942(16) 0.56931(16) 0.16953(12) 0.0372(5) Uani 1 1 d . . . . .
N103 N 0.61106(19) 0.5528(2) 0.17715(16) 0.0627(8) Uani 1 1 d . . . . .
N111 N 0.35634(17) 0.56690(15) 0.27804(11) 0.0390(5) Uani 1 1 d . . . . .
N112 N 0.30750(16) 0.64657(16) 0.27072(12) 0.0375(5) Uani 1 1 d . . . . .
N113 N 0.2633(2) 0.72268(19) 0.26483(15) 0.0585(8) Uani 1 1 d . . . . .
N121 N 0.28631(15) 0.60960(14) 0.15407(11) 0.0346(5) Uani 1 1 d . . . . .
N122 N 0.26611(16) 0.69135(15) 0.12982(12) 0.0385(5) Uani 1 1 d . . . . .
N123 N 0.2438(2) 0.76959(18) 0.10604(15) 0.0636(8) Uani 1 1 d . . . . .
N131 N 0.15919(16) 0.22115(16) 0.35260(12) 0.0386(5) Uani 1 1 d . . . . .
N132 N 0.09456(16) 0.21873(17) 0.38242(11) 0.0396(6) Uani 1 1 d . . . . .
N133 N 0.0336(2) 0.2148(2) 0.41150(14) 0.0661(9) Uani 1 1 d . . . . .
N141 N 0.14887(19) 0.2656(2) 0.21564(13) 0.0510(7) Uani 1 1 d . . . . .
N142 N 0.11267(15) 0.21642(17) 0.22482(12) 0.0385(5) Uani 1 1 d . . . . .
N143 N 0.07804(18) 0.17015(19) 0.23110(16) 0.0566(8) Uani 1 1 d . . . . .
N151 N 0.03201(16) 0.40222(18) 0.28300(14) 0.0485(7) Uani 1 1 d . . . . .
N152 N -0.01312(17) 0.48292(19) 0.26260(13) 0.0445(6) Uani 1 1 d . . . . .
N153 N -0.0602(2) 0.5603(2) 0.24247(18) 0.0717(9) Uani 1 1 d . . . . .
N3 N 0.00732(16) 0.17849(16) 0.74441(12) 0.0420(6) Uani 1 1 d . . . . .
C21 C -0.0338(2) 0.2409(2) 0.78550(15) 0.0424(7) Uani 1 1 d . . . . .
H21A H -0.036288 0.302903 0.760191 0.051 Uiso 1 1 calc R U . . .
H21B H -0.095127 0.248108 0.795642 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0138(2) 0.2071(2) 0.84735(17) 0.0554(9) Uani 1 1 d . . . . .
H22A H 0.009358 0.149476 0.875766 0.066 Uiso 1 1 calc R U . . .
H22B H 0.076900 0.192759 0.838340 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0246(2) 0.2786(2) 0.88063(17) 0.0541(8) Uani 1 1 d . . . . .
H23A H -0.088438 0.295479 0.887084 0.065 Uiso 1 1 calc R U . . .
H23B H -0.017364 0.334996 0.852790 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0178(3) 0.2459(3) 0.9446(2) 0.0737(11) Uani 1 1 d . . . . .
H24A H -0.009751 0.295134 0.963825 0.111 Uiso 1 1 calc R U . . .
H24B H 0.009713 0.190951 0.972808 0.111 Uiso 1 1 calc R U . . .
H24C H 0.080833 0.230495 0.938491 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1006(2) 0.1678(2) 0.72539(16) 0.0447(7) Uani 1 1 d . . . . .
H25A H 0.137420 0.133562 0.764357 0.054 Uiso 1 1 calc R U . . .
H25B H 0.123995 0.129299 0.697154 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1111(2) 0.2566(2) 0.69180(18) 0.0542(9) Uani 1 1 d . . . . .
H26A H 0.090201 0.295059 0.719987 0.065 Uiso 1 1 calc R U . . .
H26B H 0.074811 0.291842 0.652588 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2070(2) 0.2359(2) 0.67446(17) 0.0536(8) Uani 1 1 d . . . . .
H27A H 0.243430 0.196042 0.713354 0.064 Uiso 1 1 calc R U . . .
H27B H 0.226120 0.201302 0.643844 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2222(3) 0.3230(3) 0.64519(19) 0.0688(11) Uani 1 1 d . . . . .
H28A H 0.284801 0.306189 0.634841 0.103 Uiso 1 1 calc R U . . .
H28B H 0.187238 0.362123 0.606152 0.103 Uiso 1 1 calc R U . . .
H28C H 0.204548 0.356862 0.675664 0.103 Uiso 1 1 calc R U . . .
C29 C 0.0135(2) 0.0817(2) 0.78216(16) 0.0469(8) Uani 1 1 d . . . . .
H29A H 0.044875 0.041586 0.755516 0.056 Uiso 1 1 calc R U . . .
H29B H 0.050248 0.056931 0.820346 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0716(2) 0.0738(2) 0.80374(19) 0.0565(9) Uani 1 1 d . . . . .
H30A H -0.105438 0.088974 0.766104 0.068 Uiso 1 1 calc R U . . .
H30B H -0.107062 0.118673 0.826362 0.068 Uiso 1 1 calc R U . . .
C31 C -0.0551(3) -0.0229(2) 0.84763(19) 0.0612(10) Uani 1 1 d . . . . .
H31A H -0.017561 -0.039112 0.883487 0.073 Uiso 1 1 calc R U . . .
H31B H -0.022307 -0.066873 0.823901 0.073 Uiso 1 1 calc R U . . .
C32 C -0.1389(3) -0.0339(3) 0.8744(2) 0.0779(12) Uani 1 1 d . . . . .
H32A H -0.123943 -0.097763 0.902406 0.117 Uiso 1 1 calc R U . . .
H32B H -0.171045 0.008398 0.898882 0.117 Uiso 1 1 calc R U . . .
H32C H -0.175795 -0.019384 0.839253 0.117 Uiso 1 1 calc R U . . .
C33 C -0.0508(2) 0.2225(2) 0.68661(17) 0.0529(8) Uani 1 1 d D . . . .
H33A H -0.061961 0.288587 0.667884 0.064 Uiso 0.64 1 calc R U P A 1
H33B H -0.108109 0.219596 0.700267 0.064 Uiso 0.64 1 calc R U P A 1
H33C H -0.112691 0.244299 0.701397 0.064 Uiso 0.36 1 calc R U P B 2
H33D H -0.041842 0.278019 0.659069 0.064 Uiso 0.36 1 calc R U P B 2
C34A C -0.0105(5) 0.1756(5) 0.6345(3) 0.0577(17) Uani 0.64 1 d D . P C 1
H34A H 0.042137 0.186515 0.615859 0.069 Uiso 0.64 1 calc R U P C 1
H34B H 0.008221 0.108035 0.654074 0.069 Uiso 0.64 1 calc R U P C 1
C35A C -0.0781(5) 0.2145(5) 0.5811(3) 0.0684(18) Uani 0.64 1 d D . P C 1
H35A H -0.106367 0.282866 0.568270 0.082 Uiso 0.64 1 calc R U P C 1
H35B H -0.046945 0.197266 0.543409 0.082 Uiso 0.64 1 calc R U P C 1
C36A C -0.1482(5) 0.1788(6) 0.6018(4) 0.092(2) Uani 0.64 1 d D . P C 1
H36A H -0.189426 0.205164 0.566607 0.138 Uiso 0.64 1 calc R U P C 1
H36B H -0.120697 0.111172 0.613761 0.138 Uiso 0.64 1 calc R U P C 1
H36C H -0.180117 0.196767 0.638621 0.138 Uiso 0.64 1 calc R U P C 1
C34B C -0.0397(10) 0.1662(11) 0.6460(6) 0.072(5) Uiso 0.36 1 d D . P C 2
H34C H -0.037680 0.105112 0.673262 0.086 Uiso 0.36 1 calc R U P C 2
H34D H 0.016356 0.156146 0.622033 0.086 Uiso 0.36 1 calc R U P C 2
C35B C -0.1178(10) 0.2175(10) 0.5988(7) 0.069(4) Uiso 0.36 1 d D . P C 2
H35C H -0.172069 0.215895 0.622233 0.083 Uiso 0.36 1 calc R U P C 2
H35D H -0.127739 0.283011 0.578160 0.083 Uiso 0.36 1 calc R U P C 2
C36B C -0.0977(9) 0.1714(9) 0.5484(6) 0.081(3) Uiso 0.36 1 d D . P C 2
H36D H -0.147243 0.203939 0.518574 0.121 Uiso 0.36 1 calc R U P C 2
H36E H -0.044376 0.173702 0.524979 0.121 Uiso 0.36 1 calc R U P C 2
H36F H -0.088606 0.106738 0.568952 0.121 Uiso 0.36 1 calc R U P C 2
N4 N 0.82630(15) 0.31515(17) 0.26642(12) 0.0420(6) Uani 1 1 d . . . . .
C37 C 0.89031(19) 0.2273(2) 0.31329(15) 0.0420(7) Uani 1 1 d . . . . .
H37A H 0.929011 0.185237 0.289399 0.050 Uiso 1 1 calc R U . . .
H37B H 0.928074 0.243795 0.331134 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8490(2) 0.1751(2) 0.36825(15) 0.0459(7) Uani 1 1 d . . . . .
H38A H 0.805644 0.164304 0.351596 0.055 Uiso 1 1 calc R U . . .
H38B H 0.817743 0.212284 0.396769 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9200(2) 0.0828(2) 0.40565(18) 0.0595(10) Uani 1 1 d . . . . .
H39A H 0.950260 0.045929 0.376789 0.071 Uiso 1 1 calc R U . . .
H39B H 0.964149 0.094347 0.420640 0.071 Uiso 1 1 calc R U . . .
C40 C 0.8846(3) 0.0274(3) 0.4622(2) 0.0757(13) Uani 1 1 d . . . . .
H40A H 0.933178 -0.030914 0.484241 0.114 Uiso 1 1 calc R U . . .
H40B H 0.855763 0.062817 0.491586 0.114 Uiso 1 1 calc R U . . .
H40C H 0.841863 0.014363 0.447703 0.114 Uiso 1 1 calc R U . . .
C41 C 0.7694(2) 0.2938(2) 0.23469(16) 0.0494(8) Uani 1 1 d . . . . .
H41A H 0.732993 0.268720 0.267962 0.059 Uiso 1 1 calc R U . . .
H41B H 0.728814 0.352590 0.204717 0.059 Uiso 1 1 calc R U . . .
C42 C 0.8182(2) 0.2271(2) 0.19895(18) 0.0547(9) Uani 1 1 d . . . . .
H42A H 0.855097 0.166107 0.229028 0.066 Uiso 1 1 calc R U . . .
H42B H 0.857591 0.249398 0.167082 0.066 Uiso 1 1 calc R U . . .
C43 C 0.7549(2) 0.2166(3) 0.16538(17) 0.0598(10) Uani 1 1 d . . . . .
H43A H 0.715870 0.193901 0.197446 0.072 Uiso 1 1 calc R U . . .
H43B H 0.717512 0.277852 0.135856 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8020(3) 0.1506(3) 0.1284(2) 0.0773(13) Uani 1 1 d . . . . .
H44A H 0.758731 0.145842 0.107532 0.116 Uiso 1 1 calc R U . . .
H44B H 0.839778 0.173392 0.096007 0.116 Uiso 1 1 calc R U . . .
H44C H 0.838136 0.089460 0.157584 0.116 Uiso 1 1 calc R U . . .
C45 C 0.88369(19) 0.3547(2) 0.21744(15) 0.0430(7) Uani 1 1 d . . . . .
H45A H 0.916766 0.371374 0.239512 0.052 Uiso 1 1 calc R U . . .
H45B H 0.927265 0.305587 0.200592 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8351(2) 0.4391(2) 0.16140(17) 0.0549(9) Uani 1 1 d . . . . .
H46A H 0.792800 0.489883 0.177219 0.066 Uiso 1 1 calc R U . . .
H46B H 0.801498 0.423759 0.138721 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9002(2) 0.4707(2) 0.11517(17) 0.0526(8) Uani 1 1 d . . . . .
H47A H 0.866437 0.530273 0.082434 0.063 Uiso 1 1 calc R U . . .
H47B H 0.935812 0.481985 0.139118 0.063 Uiso 1 1 calc R U . . .
C48 C 0.9613(3) 0.4036(3) 0.08208(18) 0.0632(10) Uani 1 1 d . . . . .
H48A H 1.000541 0.428923 0.053549 0.095 Uiso 1 1 calc R U . . .
H48B H 0.996419 0.344808 0.113923 0.095 Uiso 1 1 calc R U . . .
H48C H 0.926920 0.393183 0.057136 0.095 Uiso 1 1 calc R U . . .
C49 C 0.7641(2) 0.3830(2) 0.29974(17) 0.0502(8) Uani 1 1 d . . . . .
H49A H 0.721736 0.437130 0.267855 0.060 Uiso 1 1 calc R U . . .
H49B H 0.730101 0.353159 0.332022 0.060 Uiso 1 1 calc R U . . .
C50 C 0.8067(2) 0.4175(3) 0.3324(2) 0.0660(11) Uani 1 1 d . . . . .
H50A H 0.827010 0.462083 0.300033 0.079 Uiso 1 1 calc R U . . .
H50B H 0.858578 0.364995 0.357031 0.079 Uiso 1 1 calc R U . . .
C51 C 0.7410(3) 0.4642(3) 0.3769(2) 0.0739(12) Uani 1 1 d . . . . .
H51A H 0.764166 0.499297 0.389914 0.089 Uiso 1 1 calc R U . . .
H51B H 0.685349 0.508987 0.353392 0.089 Uiso 1 1 calc R U . . .
C52 C 0.7215(3) 0.3971(4) 0.4360(2) 0.0875(14) Uani 1 1 d . . . . .
H52A H 0.678746 0.431297 0.462666 0.131 Uiso 1 1 calc R U . . .
H52B H 0.697092 0.363087 0.423553 0.131 Uiso 1 1 calc R U . . .
H52C H 0.775969 0.353390 0.460104 0.131 Uiso 1 1 calc R U . . .
N5 N 0.45978(19) 0.81819(18) 0.22049(14) 0.0523(7) Uani 1 1 d . . . . .
C53 C 0.4043(2) 0.8966(2) 0.24666(17) 0.0483(8) Uani 1 1 d . . . . .
H53A H 0.437292 0.890549 0.281740 0.058 Uiso 1 1 calc R U . . .
H53B H 0.396678 0.955689 0.212503 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3148(2) 0.9026(3) 0.2714(2) 0.0659(10) Uani 1 1 d D . . . .
H54A H 0.320877 0.845830 0.307471 0.079 Uiso 1 1 calc R U . . .
H54B H 0.280789 0.907850 0.237228 0.079 Uiso 1 1 calc R U . . .
C55 C 0.2662(3) 0.9871(3) 0.2935(3) 0.0902(16) Uani 1 1 d D . . . .
H55A H 0.269904 1.041544 0.259274 0.108 Uiso 0.69 1 calc R U P D 1
H55B H 0.203252 0.999123 0.299522 0.108 Uiso 0.69 1 calc R U P D 1
H55C H 0.310988 1.000777 0.305525 0.108 Uiso 0.31 1 calc R U P E 2
H55D H 0.233789 1.040412 0.256361 0.108 Uiso 0.31 1 calc R U P E 2
C56A C 0.2978(5) 0.9787(5) 0.3493(4) 0.100(3) Uani 0.69 1 d D . P F 1
H56A H 0.263235 1.035462 0.360089 0.150 Uiso 0.69 1 calc R U P F 1
H56B H 0.292891 0.926076 0.383895 0.150 Uiso 0.69 1 calc R U P F 1
H56C H 0.359664 0.968574 0.343575 0.150 Uiso 0.69 1 calc R U P F 1
C56B C 0.2047(11) 0.9828(12) 0.3459(8) 0.108(6) Uiso 0.31 1 d D . P F 2
H56D H 0.178647 1.041373 0.354792 0.162 Uiso 0.31 1 calc R U P F 2
H56E H 0.158027 0.971916 0.334516 0.162 Uiso 0.31 1 calc R U P F 2
H56F H 0.235603 0.932089 0.383920 0.162 Uiso 0.31 1 calc R U P F 2
C57 C 0.4193(3) 0.8301(3) 0.16119(19) 0.0628(10) Uani 1 1 d . . . . .
H57A H 0.458129 0.777710 0.145721 0.075 Uiso 1 1 calc R U . . .
H57B H 0.362300 0.825627 0.173133 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4033(3) 0.9186(3) 0.10680(18) 0.0644(10) Uani 1 1 d . . . . .
H58A H 0.455940 0.931382 0.100675 0.077 Uiso 1 1 calc R U . . .
H58B H 0.353072 0.970308 0.117498 0.077 Uiso 1 1 calc R U . . .
C59 C 0.3837(3) 0.9135(3) 0.0454(2) 0.0835(14) Uani 1 1 d . . . . .
H59A H 0.435540 0.864042 0.033642 0.100 Uiso 1 1 calc R U . . .
H59B H 0.333648 0.896284 0.052721 0.100 Uiso 1 1 calc R U . . .
C60 C 0.3617(4) 1.0030(4) -0.0093(2) 0.1073(19) Uani 1 1 d . . . . .
H60A H 0.349684 0.995441 -0.047563 0.161 Uiso 1 1 calc R U . . .
H60B H 0.309553 1.052007 0.001603 0.161 Uiso 1 1 calc R U . . .
H60C H 0.411512 1.019744 -0.017488 0.161 Uiso 1 1 calc R U . . .
C61 C 0.4673(3) 0.7260(2) 0.26862(19) 0.0620(10) Uani 1 1 d . . . . .
H61A H 0.408245 0.726121 0.274590 0.074 Uiso 1 1 calc R U . . .
H61B H 0.505823 0.676660 0.250249 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5028(3) 0.7014(3) 0.3330(2) 0.0742(12) Uani 1 1 d . . . . .
H62A H 0.474684 0.756061 0.347543 0.089 Uiso 1 1 calc R U . . .
H62B H 0.566973 0.683701 0.329743 0.089 Uiso 1 1 calc R U . . .
C63 C 0.4854(4) 0.6218(3) 0.3817(3) 0.1008(18) Uani 1 1 d D . . . .
H63A H 0.424349 0.633482 0.375196 0.121 Uiso 0.5 1 calc R U P G 1
H63B H 0.524915 0.564897 0.371345 0.121 Uiso 0.5 1 calc R U P G 1
H63C H 0.488674 0.579720 0.359668 0.121 Uiso 0.5 1 calc R U P H 2
H63D H 0.532939 0.586496 0.413951 0.121 Uiso 0.5 1 calc R U P H 2
C64A C 0.4951(6) 0.6033(6) 0.4453(4) 0.080(2) Uiso 0.5 1 d D . P I 1
H64A H 0.481670 0.550450 0.470346 0.119 Uiso 0.5 1 calc R U P I 1
H64B H 0.555880 0.588609 0.453620 0.119 Uiso 0.5 1 calc R U P I 1
H64C H 0.454762 0.657570 0.457492 0.119 Uiso 0.5 1 calc R U P I 1
C64B C 0.4080(6) 0.6464(7) 0.4120(5) 0.085(3) Uiso 0.5 1 d D . P I 2
H64D H 0.402619 0.590965 0.442186 0.127 Uiso 0.5 1 calc R U P I 2
H64E H 0.404492 0.686595 0.435150 0.127 Uiso 0.5 1 calc R U P I 2
H64F H 0.360125 0.679804 0.380742 0.127 Uiso 0.5 1 calc R U P I 2
C65 C 0.5502(2) 0.8206(2) 0.20735(18) 0.0567(9) Uani 1 1 d . . . . .
H65A H 0.541143 0.885120 0.182878 0.068 Uiso 1 1 calc R U . . .
H65B H 0.576672 0.803736 0.248799 0.068 Uiso 1 1 calc R U . . .
C66 C 0.6154(3) 0.7590(3) 0.1716(2) 0.0797(13) Uani 1 1 d . . . . .
H66A H 0.594409 0.780771 0.127457 0.096 Uiso 1 1 calc R U . . .
H66B H 0.620679 0.695007 0.192686 0.096 Uiso 1 1 calc R U . . .
C67 C 0.7065(3) 0.7597(3) 0.1700(2) 0.0753(12) Uani 1 1 d . . . . .
H67A H 0.699091 0.824639 0.154301 0.090 Uiso 1 1 calc R U . . .
H67B H 0.729864 0.731202 0.214045 0.090 Uiso 1 1 calc R U . . .
C68 C 0.7692(4) 0.7112(5) 0.1303(3) 0.115(2) Uani 1 1 d . . . . .
H68A H 0.825320 0.714062 0.131259 0.173 Uiso 1 1 calc R U . . .
H68B H 0.778009 0.646424 0.146211 0.173 Uiso 1 1 calc R U . . .
H68C H 0.747214 0.739925 0.086427 0.173 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0245(4) -0.0131(5) -0.0049(4) 0.188(2) Uiso 0.5 1 d D . P J -1
C91 C 0.9012(7) 0.0700(10) -0.0126(7) 0.124(4) Uiso 0.5 1 d D . P J -1
H91A H 0.891138 0.123608 -0.000128 0.149 Uiso 0.5 1 calc R U P J -1
H91B H 0.882520 0.093263 -0.057512 0.149 Uiso 0.5 1 calc R U P J -1
Cl2 Cl 0.8419(3) 0.0155(3) 0.0341(2) 0.1454(13) Uiso 0.5 1 d D . P J -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.4081(19) . ?
Gd1 O1 2.4222(17) . ?
Gd1 O4 2.4371(19) . ?
Gd1 O2 2.4387(17) . ?
Gd1 O5 2.4432(17) . ?
Gd1 O3 2.4728(17) . ?
Gd1 N21 2.548(2) . ?
Gd1 N1 2.789(2) . ?
Gd1 N31 2.855(3) . ?
Gd2 O3 2.3976(17) . ?
Gd2 O8 2.4032(18) . ?
Gd2 O9 2.4371(18) . ?
Gd2 O7 2.4502(19) . ?
Gd2 O2 2.4614(16) . ?
Gd2 O1 2.4874(17) . ?
Gd2 N11 2.526(2) . ?
Gd2 N41 2.596(2) . ?
Gd2 N2 2.744(2) . ?
Fe1 N61 1.989(3) . ?
Fe1 N51 2.053(2) . ?
Fe1 O1 2.0657(16) . ?
Fe1 N11 2.086(2) . ?
Fe1 N81 2.086(3) . ?
Fe1 N71 2.110(3) . ?
Fe2 N101 2.029(2) . ?
Fe2 N91 2.044(2) . ?
Fe2 N121 2.067(2) . ?
Fe2 N111 2.079(2) . ?
Fe2 O2 2.0862(16) . ?
Fe2 N21 2.099(2) . ?
Fe3 N151 1.993(3) . ?
Fe3 N31 2.048(2) . ?
Fe3 N131 2.065(2) . ?
Fe3 N141 2.067(3) . ?
Fe3 O3 2.0771(18) . ?
Fe3 N41 2.146(2) . ?
O1 H1 0.76(2) . ?
O2 H2 0.76(2) . ?
O3 H3 0.78(2) . ?
N1 C7 1.478(3) . ?
N1 C1 1.482(3) . ?
N1 C4 1.484(3) . ?
C1 C2 1.500(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O4 1.434(3) . ?
C2 C3 1.509(4) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 H4 0.79(3) . ?
C4 C5 1.497(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O5 1.435(3) . ?
C5 C6 1.509(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O5 H5 0.85(2) . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O6 1.443(4) . ?
C8 C9 1.520(4) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O6 H6 0.85(3) . ?
N2 C13 1.474(4) . ?
N2 C16 1.481(3) . ?
N2 C10 1.489(4) . ?
C10 C11 1.487(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O7 1.452(3) . ?
C11 C12 1.519(4) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O7 H7 0.83(3) . ?
C13 C14 1.500(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O8 1.434(3) . ?
C14 C15 1.512(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 H8 0.75(3) . ?
C16 C17 1.503(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O9 1.434(3) . ?
C17 C18 1.511(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O9 H9 0.86(3) . ?
N11 N12 1.193(3) . ?
N12 N13 1.135(3) . ?
N21 N22 1.200(3) . ?
N22 N23 1.138(3) . ?
N31 N32 1.214(3) . ?
N32 N33 1.139(3) . ?
N41 N42 1.191(3) . ?
N42 N43 1.141(4) . ?
N51 N52 1.203(3) . ?
N52 N53 1.149(3) . ?
N61 N62 1.166(4) . ?
N62 N63 1.136(4) . ?
N71 N72 1.198(4) . ?
N72 N73 1.140(4) . ?
N81 N82 1.199(3) . ?
N82 N83 1.143(3) . ?
N91 N92 1.203(3) . ?
N92 N93 1.149(3) . ?
N101 N102 1.195(3) . ?
N102 N103 1.147(3) . ?
N111 N112 1.201(3) . ?
N112 N113 1.144(3) . ?
N121 N122 1.204(3) . ?
N122 N123 1.147(3) . ?
N131 N132 1.198(3) . ?
N132 N133 1.146(4) . ?
N141 N142 1.194(3) . ?
N142 N143 1.141(3) . ?
N151 N152 1.189(3) . ?
N152 N153 1.154(4) . ?
N3 C33 1.508(4) . ?
N3 C25 1.518(4) . ?
N3 C21 1.523(4) . ?
N3 C29 1.525(4) . ?
C21 C22 1.512(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.507(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.514(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.498(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34B 1.488(12) . ?
C33 C34A 1.553(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C34A C35A 1.545(8) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.508(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B C35B 1.550(14) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.519(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
N4 C49 1.516(4) . ?
N4 C41 1.519(4) . ?
N4 C37 1.521(3) . ?
N4 C45 1.523(4) . ?
C37 C38 1.514(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.503(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.496(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.503(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.500(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.511(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.511(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5 C57 1.507(5) . ?
N5 C53 1.515(4) . ?
N5 C61 1.517(4) . ?
N5 C65 1.532(4) . ?
C53 C54 1.501(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.528(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56A 1.380(8) . ?
C55 C56B 1.446(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57 C58 1.504(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.507(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.501(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.521(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64B 1.338(9) . ?
C63 C64A 1.369(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 C66 1.504(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.547(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.433(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Cl1 C91 1.927(13) . ?
C91 Cl2 1.665(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 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
O6 Gd1 O1 125.37(7) . . ?
O6 Gd1 O4 93.96(7) . . ?
O1 Gd1 O4 76.03(6) . . ?
O6 Gd1 O2 135.89(6) . . ?
O1 Gd1 O2 68.59(6) . . ?
O4 Gd1 O2 129.48(6) . . ?
O6 Gd1 O5 94.95(7) . . ?
O1 Gd1 O5 139.20(6) . . ?
O4 Gd1 O5 110.45(6) . . ?
O2 Gd1 O5 78.30(6) . . ?
O6 Gd1 O3 76.03(6) . . ?
O1 Gd1 O3 70.22(6) . . ?
O4 Gd1 O3 128.24(6) . . ?
O2 Gd1 O3 70.96(6) . . ?
O5 Gd1 O3 120.84(6) . . ?
O6 Gd1 N21 151.89(7) . . ?
O1 Gd1 N21 75.94(6) . . ?
O4 Gd1 N21 72.16(7) . . ?
O2 Gd1 N21 65.21(6) . . ?
O5 Gd1 N21 68.77(6) . . ?
O3 Gd1 N21 131.82(6) . . ?
O6 Gd1 N1 62.37(6) . . ?
O1 Gd1 N1 137.90(6) . . ?
O4 Gd1 N1 61.89(6) . . ?
O2 Gd1 N1 139.54(6) . . ?
O5 Gd1 N1 62.74(6) . . ?
O3 Gd1 N1 138.23(6) . . ?
N21 Gd1 N1 89.56(6) . . ?
O6 Gd1 N31 71.01(8) . . ?
O1 Gd1 N31 121.47(6) . . ?
O4 Gd1 N31 161.35(7) . . ?
O2 Gd1 N31 67.50(6) . . ?
O5 Gd1 N31 61.66(6) . . ?
O3 Gd1 N31 60.15(6) . . ?
N21 Gd1 N31 116.16(7) . . ?
N1 Gd1 N31 100.48(7) . . ?
O3 Gd2 O8 132.00(6) . . ?
O3 Gd2 O9 78.51(6) . . ?
O8 Gd2 O9 108.91(7) . . ?
O3 Gd2 O7 140.04(6) . . ?
O8 Gd2 O7 84.02(7) . . ?
O9 Gd2 O7 108.95(6) . . ?
O3 Gd2 O2 71.83(6) . . ?
O8 Gd2 O2 73.40(6) . . ?
O9 Gd2 O2 138.62(6) . . ?
O7 Gd2 O2 112.35(6) . . ?
O3 Gd2 O1 70.37(6) . . ?
O8 Gd2 O1 122.96(6) . . ?
O9 Gd2 O1 127.98(6) . . ?
O7 Gd2 O1 75.13(6) . . ?
O2 Gd2 O1 67.20(5) . . ?
O3 Gd2 N11 75.89(8) . . ?
O8 Gd2 N11 151.84(8) . . ?
O9 Gd2 N11 68.44(7) . . ?
O7 Gd2 N11 71.31(8) . . ?
O2 Gd2 N11 128.17(7) . . ?
O1 Gd2 N11 64.23(6) . . ?
O3 Gd2 N41 64.84(6) . . ?
O8 Gd2 N41 73.64(7) . . ?
O9 Gd2 N41 69.45(7) . . ?
O7 Gd2 N41 155.09(7) . . ?
O2 Gd2 N41 72.06(6) . . ?
O1 Gd2 N41 126.44(6) . . ?
N11 Gd2 N41 126.63(7) . . ?
O3 Gd2 N2 141.52(6) . . ?
O8 Gd2 N2 62.31(6) . . ?
O9 Gd2 N2 63.37(7) . . ?
O7 Gd2 N2 63.95(7) . . ?
O2 Gd2 N2 135.70(6) . . ?
O1 Gd2 N2 138.26(6) . . ?
N11 Gd2 N2 93.88(8) . . ?
N41 Gd2 N2 95.27(7) . . ?
N61 Fe1 N51 90.56(12) . . ?
N61 Fe1 O1 172.13(12) . . ?
N51 Fe1 O1 97.20(8) . . ?
N61 Fe1 N11 92.42(12) . . ?
N51 Fe1 N11 176.05(9) . . ?
O1 Fe1 N11 79.88(8) . . ?
N61 Fe1 N81 91.54(17) . . ?
N51 Fe1 N81 90.11(10) . . ?
O1 Fe1 N81 87.18(9) . . ?
N11 Fe1 N81 92.39(11) . . ?
N61 Fe1 N71 100.10(17) . . ?
N51 Fe1 N71 87.96(11) . . ?
O1 Fe1 N71 81.54(10) . . ?
N11 Fe1 N71 88.98(11) . . ?
N81 Fe1 N71 168.21(13) . . ?
N101 Fe2 N91 95.68(10) . . ?
N101 Fe2 N121 90.61(9) . . ?
N91 Fe2 N121 173.27(10) . . ?
N101 Fe2 N111 92.97(10) . . ?
N91 Fe2 N111 87.61(10) . . ?
N121 Fe2 N111 89.68(10) . . ?
N101 Fe2 O2 171.62(9) . . ?
N91 Fe2 O2 87.82(8) . . ?
N121 Fe2 O2 86.26(8) . . ?
N111 Fe2 O2 94.78(8) . . ?
N101 Fe2 N21 92.58(9) . . ?
N91 Fe2 N21 87.30(9) . . ?
N121 Fe2 N21 94.82(9) . . ?
N111 Fe2 N21 172.82(8) . . ?
O2 Fe2 N21 79.95(7) . . ?
N151 Fe3 N31 95.60(11) . . ?
N151 Fe3 N131 90.51(10) . . ?
N31 Fe3 N131 173.85(11) . . ?
N151 Fe3 N141 96.14(12) . . ?
N31 Fe3 N141 89.28(11) . . ?
N131 Fe3 N141 89.40(11) . . ?
N151 Fe3 O3 172.55(9) . . ?
N31 Fe3 O3 81.41(9) . . ?
N131 Fe3 O3 92.60(8) . . ?
N141 Fe3 O3 90.66(9) . . ?
N151 Fe3 N41 94.35(10) . . ?
N31 Fe3 N41 89.01(9) . . ?
N131 Fe3 N41 91.19(9) . . ?
N141 Fe3 N41 169.49(10) . . ?
O3 Fe3 N41 78.84(8) . . ?
Fe1 O1 Gd1 119.67(8) . . ?
Fe1 O1 Gd2 108.83(7) . . ?
Gd1 O1 Gd2 96.74(6) . . ?
Fe1 O1 H1 110(2) . . ?
Gd1 O1 H1 114(2) . . ?
Gd2 O1 H1 104(2) . . ?
Fe2 O2 Gd1 109.29(7) . . ?
Fe2 O2 Gd2 124.71(8) . . ?
Gd1 O2 Gd2 96.99(6) . . ?
Fe2 O2 H2 109(2) . . ?
Gd1 O2 H2 104(2) . . ?
Gd2 O2 H2 111(2) . . ?
Fe3 O3 Gd2 112.32(8) . . ?
Fe3 O3 Gd1 115.00(8) . . ?
Gd2 O3 Gd1 97.78(6) . . ?
Fe3 O3 H3 114(2) . . ?
Gd2 O3 H3 114(2) . . ?
Gd1 O3 H3 102(2) . . ?
C7 N1 C1 110.1(2) . . ?
C7 N1 C4 110.1(2) . . ?
C1 N1 C4 108.8(2) . . ?
C7 N1 Gd1 109.37(15) . . ?
C1 N1 Gd1 108.19(15) . . ?
C4 N1 Gd1 110.19(15) . . ?
N1 C1 C2 112.3(2) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O4 C2 C1 105.9(2) . . ?
O4 C2 C3 112.7(2) . . ?
C1 C2 C3 111.4(2) . . ?
O4 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 O4 Gd1 130.81(16) . . ?
C2 O4 H4 112(2) . . ?
Gd1 O4 H4 116(2) . . ?
N1 C4 C5 111.8(2) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O5 C5 C4 104.9(2) . . ?
O5 C5 C6 110.8(2) . . ?
C4 C5 C6 111.4(2) . . ?
O5 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 O5 Gd1 123.19(15) . . ?
C5 O5 H5 106(2) . . ?
Gd1 O5 H5 110(2) . . ?
N1 C7 C8 111.8(2) . . ?
N1 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O6 C8 C7 104.9(2) . . ?
O6 C8 C9 110.1(3) . . ?
C7 C8 C9 112.2(3) . . ?
O6 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 O6 Gd1 128.54(16) . . ?
C8 O6 H6 106(2) . . ?
Gd1 O6 H6 113(2) . . ?
C13 N2 C16 110.1(2) . . ?
C13 N2 C10 110.0(2) . . ?
C16 N2 C10 109.2(2) . . ?
C13 N2 Gd2 107.54(16) . . ?
C16 N2 Gd2 109.67(16) . . ?
C10 N2 Gd2 110.28(16) . . ?
C11 C10 N2 112.4(2) . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
N2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
O7 C11 C10 105.0(2) . . ?
O7 C11 C12 110.0(2) . . ?
C10 C11 C12 111.8(3) . . ?
O7 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 O7 Gd2 120.39(15) . . ?
C11 O7 H7 107(2) . . ?
Gd2 O7 H7 102(2) . . ?
N2 C13 C14 112.7(2) . . ?
N2 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O8 C14 C13 105.8(2) . . ?
O8 C14 C15 111.5(2) . . ?
C13 C14 C15 112.0(3) . . ?
O8 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 O8 Gd2 131.13(16) . . ?
C14 O8 H8 107(2) . . ?
Gd2 O8 H8 120(2) . . ?
N2 C16 C17 112.2(2) . . ?
N2 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O9 C17 C16 105.1(2) . . ?
O9 C17 C18 111.2(3) . . ?
C16 C17 C18 112.1(3) . . ?
O9 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 O9 Gd2 126.25(16) . . ?
C17 O9 H9 109(2) . . ?
Gd2 O9 H9 114(2) . . ?
N12 N11 Fe1 123.3(2) . . ?
N12 N11 Gd2 129.94(19) . . ?
Fe1 N11 Gd2 106.79(9) . . ?
N13 N12 N11 177.7(3) . . ?
N22 N21 Fe2 117.51(17) . . ?
N22 N21 Gd1 134.17(16) . . ?
Fe2 N21 Gd1 104.98(8) . . ?
N23 N22 N21 179.2(3) . . ?
N32 N31 Fe3 123.06(18) . . ?
N32 N31 Gd1 115.6(2) . . ?
Fe3 N31 Gd1 101.98(10) . . ?
N33 N32 N31 177.2(3) . . ?
N42 N41 Fe3 119.27(19) . . ?
N42 N41 Gd2 130.19(18) . . ?
Fe3 N41 Gd2 102.97(8) . . ?
N43 N42 N41 178.9(3) . . ?
N52 N51 Fe1 123.94(19) . . ?
N53 N52 N51 178.5(3) . . ?
N62 N61 Fe1 138.4(3) . . ?
N63 N62 N61 175.4(4) . . ?
N72 N71 Fe1 122.1(2) . . ?
N73 N72 N71 178.3(4) . . ?
N82 N81 Fe1 124.0(2) . . ?
N83 N82 N81 177.2(3) . . ?
N92 N91 Fe2 124.58(19) . . ?
N93 N92 N91 177.5(3) . . ?
N102 N101 Fe2 124.02(19) . . ?
N103 N102 N101 176.8(3) . . ?
N112 N111 Fe2 124.2(2) . . ?
N113 N112 N111 177.4(3) . . ?
N122 N121 Fe2 127.6(2) . . ?
N123 N122 N121 177.4(3) . . ?
N132 N131 Fe3 124.8(2) . . ?
N133 N132 N131 178.8(4) . . ?
N142 N141 Fe3 130.5(2) . . ?
N143 N142 N141 177.3(3) . . ?
N152 N151 Fe3 130.7(2) . . ?
N153 N152 N151 176.7(3) . . ?
C33 N3 C25 111.3(3) . . ?
C33 N3 C21 106.8(2) . . ?
C25 N3 C21 110.8(2) . . ?
C33 N3 C29 111.3(2) . . ?
C25 N3 C29 106.6(2) . . ?
C21 N3 C29 110.1(2) . . ?
C22 C21 N3 115.1(2) . . ?
C22 C21 H21A 108.5 . . ?
N3 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
N3 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 111.3(3) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.2(3) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 115.8(2) . . ?
C26 C25 H25A 108.3 . . ?
N3 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
N3 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 110.3(3) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 112.4(3) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 116.6(3) . . ?
C30 C29 H29A 108.1 . . ?
N3 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
N3 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 110.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 113.3(3) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34B C33 N3 118.6(6) . . ?
N3 C33 C34A 113.4(3) . . ?
N3 C33 H33A 108.9 . . ?
C34A C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C34A C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34B C33 H33C 107.7 . . ?
N3 C33 H33C 107.7 . . ?
C34B C33 H33D 107.7 . . ?
N3 C33 H33D 107.7 . . ?
H33C C33 H33D 107.1 . . ?
C35A C34A C33 110.9(5) . . ?
C35A C34A H34A 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C33 C34A H34B 109.5 . . ?
H34A C34A H34B 108.1 . . ?
C36A C35A C34A 112.4(6) . . ?
C36A C35A H35A 109.1 . . ?
C34A C35A H35A 109.1 . . ?
C36A C35A H35B 109.1 . . ?
C34A C35A H35B 109.1 . . ?
H35A C35A H35B 107.9 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34B C35B 109.4(11) . . ?
C33 C34B H34C 109.8 . . ?
C35B C34B H34C 109.8 . . ?
C33 C34B H34D 109.8 . . ?
C35B C34B H34D 109.8 . . ?
H34C C34B H34D 108.2 . . ?
C36B C35B C34B 109.7(10) . . ?
C36B C35B H35C 109.7 . . ?
C34B C35B H35C 109.7 . . ?
C36B C35B H35D 109.7 . . ?
C34B C35B H35D 109.7 . . ?
H35C C35B H35D 108.2 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C49 N4 C41 106.7(2) . . ?
C49 N4 C37 111.4(2) . . ?
C41 N4 C37 111.0(2) . . ?
C49 N4 C45 111.6(2) . . ?
C41 N4 C45 110.9(2) . . ?
C37 N4 C45 105.3(2) . . ?
C38 C37 N4 115.8(2) . . ?
C38 C37 H37A 108.3 . . ?
N4 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
N4 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 109.9(3) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 113.3(3) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 115.5(2) . . ?
C42 C41 H41A 108.4 . . ?
N4 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 110.9(3) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 112.2(3) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 115.6(2) . . ?
C46 C45 H45A 108.4 . . ?
N4 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
N4 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 110.5(3) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 114.6(3) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N4 115.9(3) . . ?
C50 C49 H49A 108.3 . . ?
N4 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
N4 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 109.6(3) . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C50 113.4(4) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C57 N5 C53 111.3(3) . . ?
C57 N5 C61 106.8(3) . . ?
C53 N5 C61 111.0(3) . . ?
C57 N5 C65 112.2(3) . . ?
C53 N5 C65 105.0(2) . . ?
C61 N5 C65 110.6(3) . . ?
C54 C53 N5 116.1(3) . . ?
C54 C53 H53A 108.3 . . ?
N5 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
N5 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 109.6(3) . . ?
C53 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C56A C55 C54 114.6(4) . . ?
C56B C55 C54 118.5(8) . . ?
C56A C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
C56A C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C56B C55 H55C 107.7 . . ?
C54 C55 H55C 107.7 . . ?
C56B C55 H55D 107.7 . . ?
C54 C55 H55D 107.7 . . ?
H55C C55 H55D 107.1 . . ?
C55 C56A H56A 109.5 . . ?
C55 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55 C56B H56D 109.5 . . ?
C55 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C58 C57 N5 116.4(3) . . ?
C58 C57 H57A 108.2 . . ?
N5 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
N5 C57 H57B 108.2 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 C59 111.6(3) . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 113.2(4) . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N5 116.1(3) . . ?
C62 C61 H61A 108.3 . . ?
N5 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
N5 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 111.1(4) . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64B C63 C62 115.2(6) . . ?
C64A C63 C62 119.2(6) . . ?
C64A C63 H63A 107.5 . . ?
C62 C63 H63A 107.5 . . ?
C64A C63 H63B 107.5 . . ?
C62 C63 H63B 107.5 . . ?
H63A C63 H63B 107.0 . . ?
C64B C63 H63C 108.5 . . ?
C62 C63 H63C 108.5 . . ?
C64B C63 H63D 108.5 . . ?
C62 C63 H63D 108.5 . . ?
H63C C63 H63D 107.5 . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C64B H64D 109.5 . . ?
C63 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C66 C65 N5 116.7(3) . . ?
C66 C65 H65A 108.1 . . ?
N5 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
N5 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C65 C66 C67 110.2(3) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C66 113.3(4) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl2 C91 Cl1 110.1(8) . . ?
Cl2 C91 H91A 109.6 . . ?
Cl1 C91 H91A 109.6 . . ?
Cl2 C91 H91B 109.6 . . ?
Cl1 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N91 0.76(2) 2.36(3) 2.987(3) 140(3) .
O2 H2 N31 0.76(2) 2.46(3) 2.961(3) 125(3) .
O3 H3 N71 0.78(2) 2.26(3) 2.841(3) 132(3) .
O4 H4 N51 0.79(3) 1.92(3) 2.692(3) 167(3) .
O5 H5 N121 0.85(2) 1.87(3) 2.715(3) 172(3) .
O6 H6 N141 0.85(3) 1.82(3) 2.662(3) 176(3) .
O7 H7 N81 0.83(3) 1.89(3) 2.713(3) 172(3) .
O8 H8 N111 0.75(3) 1.91(3) 2.661(3) 174(4) .
O9 H9 N131 0.86(3) 1.86(3) 2.702(3) 168(3) .

_refine_diff_density_max         1.483
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.071



_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sebx
_database_code_depnum_ccdc_archive 'CCDC 1559988'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H36 N), (C24 H52 Dy2 Mn4 N40 O12)'
_chemical_formula_sum            'C56 H124 Dy2 Mn4 N42 O12'
_chemical_formula_weight         2122.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3566 0.9084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1899 5.4020 '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                   17.178(4)
_cell_length_b                   15.074(4)
_cell_length_c                   17.795(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.283(4)
_cell_angle_gamma                90
_cell_volume                     4600.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.11

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             2164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.028
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker AXS Inc., 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.80039
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            56288
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         30.436
_diffrn_reflns_theta_full        29.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9750
_reflns_number_gt                8350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 The crystal used was moderately twinned (minor component ca.
 21%) by a 180 deg rotation about a*. The data were integrated
 and corrected for absorption taking this twinning into account.

 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       'Apex2 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;O-H distances were restrained to 0.92(4) Ang.
One methyl carbon in the countercation was disordered and refined with
two partial occupancy isotropic carbons., Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+43.6900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9750
_refine_ls_number_parameters     528
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Dy1 Dy 0.37065(2) 0.35674(2) 0.43533(2) 0.04044(13) Uani 1 1 d . . . . .
Mn1 Mn 0.51663(6) 0.42709(7) 0.56843(6) 0.0384(3) Uani 1 1 d . . . . .
Mn2 Mn 0.23795(8) 0.40295(8) 0.28706(7) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.4765(4) 0.2733(5) 0.3596(5) 0.062(2) Uani 1 1 d . . . . .
C1 C 0.5386(6) 0.3387(8) 0.3486(6) 0.076(3) Uani 1 1 d . . . . .
H1A H 0.518660 0.383494 0.311625 0.091 Uiso 1 1 calc R U . . .
H1B H 0.583003 0.308100 0.326871 0.091 Uiso 1 1 calc R U . . .
C2 C 0.5672(5) 0.3850(6) 0.4179(5) 0.053(2) Uani 1 1 d . . . . .
H2A H 0.596624 0.342898 0.451460 0.063 Uiso 1 1 calc R U . . .
H2B H 0.603036 0.433384 0.404907 0.063 Uiso 1 1 calc R U . . .
O1 O 0.5035(3) 0.4211(3) 0.4562(3) 0.0365(10) Uani 1 1 d . . . . .
C3 C 0.4391(7) 0.2511(10) 0.2866(7) 0.104(5) Uani 1 1 d . . . . .
H3A H 0.405515 0.198444 0.292455 0.125 Uiso 1 1 calc R U . . .
H3B H 0.479899 0.234627 0.252053 0.125 Uiso 1 1 calc R U . . .
C4 C 0.3902(7) 0.3245(9) 0.2508(5) 0.079(3) Uani 1 1 d . . . . .
H4A H 0.424180 0.370282 0.229918 0.095 Uiso 1 1 calc R U . . .
H4B H 0.355507 0.300577 0.209338 0.095 Uiso 1 1 calc R U . . .
O2 O 0.3448(4) 0.3625(4) 0.3077(3) 0.0544(15) Uani 1 1 d . . . . .
C5 C 0.5088(9) 0.1943(8) 0.3974(9) 0.107(5) Uani 1 1 d . . . . .
H5A H 0.558668 0.210399 0.424729 0.129 Uiso 1 1 calc R U . . .
H5B H 0.520485 0.149651 0.358837 0.129 Uiso 1 1 calc R U . . .
C6 C 0.4566(7) 0.1541(7) 0.4510(8) 0.083(4) Uani 1 1 d . . . . .
H6A H 0.412094 0.124806 0.423353 0.100 Uiso 1 1 calc R U . . .
H6B H 0.485289 0.108841 0.482012 0.100 Uiso 1 1 calc R U . . .
O3 O 0.4290(4) 0.2229(4) 0.4983(4) 0.0658(18) Uani 1 1 d D . . . .
H3 H 0.471(4) 0.243(7) 0.523(5) 0.079 Uiso 1 1 d D U . . .
N2 N 0.2598(4) 0.3295(5) 0.5261(4) 0.0516(17) Uani 1 1 d . . . . .
C7 C 0.2972(5) 0.3184(6) 0.6025(5) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.321857 0.259090 0.606343 0.066 Uiso 1 1 calc R U . . .
H7B H 0.256620 0.321084 0.639824 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3583(5) 0.3887(6) 0.6215(4) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.332587 0.446092 0.630797 0.061 Uiso 1 1 calc R U . . .
H8B H 0.389511 0.371606 0.667680 0.061 Uiso 1 1 calc R U . . .
O4 O 0.4076(3) 0.3973(4) 0.5607(3) 0.0417(11) Uani 1 1 d . . . . .
C9 C 0.2125(5) 0.4134(6) 0.5224(5) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.244711 0.463991 0.541429 0.067 Uiso 1 1 calc R U . . .
H9B H 0.167136 0.407697 0.553968 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1845(5) 0.4294(5) 0.4393(5) 0.0477(18) Uani 1 1 d . . . . .
H10A H 0.141544 0.387974 0.424677 0.057 Uiso 1 1 calc R U . . .
H10B H 0.164712 0.490775 0.433013 0.057 Uiso 1 1 calc R U . . .
O5 O 0.2473(3) 0.4158(3) 0.3931(3) 0.0393(11) Uani 1 1 d . . . . .
C11 C 0.2103(5) 0.2511(6) 0.5069(6) 0.066(3) Uani 1 1 d . . . . .
H11A H 0.189823 0.226281 0.553336 0.079 Uiso 1 1 calc R U . . .
H11B H 0.165325 0.269381 0.473097 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2559(6) 0.1822(6) 0.4692(7) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.295693 0.157162 0.505672 0.086 Uiso 1 1 calc R U . . .
H12B H 0.220771 0.133542 0.451536 0.086 Uiso 1 1 calc R U . . .
O6 O 0.2936(4) 0.2197(4) 0.4061(4) 0.0579(16) Uani 1 1 d D . . . .
H6 H 0.266(5) 0.236(7) 0.362(3) 0.069 Uiso 1 1 d D U . . .
N11 N 0.6250(4) 0.4721(4) 0.5654(3) 0.0408(14) Uani 1 1 d . . . . .
N12 N 0.6809(4) 0.4211(5) 0.5680(4) 0.0509(17) Uani 1 1 d . . . . .
N13 N 0.7341(5) 0.3762(5) 0.5674(7) 0.081(3) Uani 1 1 d . . . . .
N21 N 0.5184(5) 0.4433(5) 0.6770(4) 0.0569(19) Uani 1 1 d . . . . .
N22 N 0.5802(6) 0.4386(6) 0.7144(4) 0.074(2) Uani 1 1 d . . . . .
N23 N 0.6369(8) 0.4358(8) 0.7504(6) 0.119(5) Uani 1 1 d . . . . .
N31 N 0.5529(4) 0.2883(5) 0.5782(5) 0.0581(19) Uani 1 1 d . . . . .
N32 N 0.5877(5) 0.2560(6) 0.6313(5) 0.065(2) Uani 1 1 d . . . . .
N33 N 0.6253(7) 0.2277(8) 0.6821(6) 0.104(4) Uani 1 1 d . . . . .
N41 N 0.1464(4) 0.4784(4) 0.2763(4) 0.0537(18) Uani 1 1 d . . . . .
N42 N 0.0817(5) 0.4542(5) 0.2905(5) 0.072(2) Uani 1 1 d . . . . .
N43 N 0.0200(6) 0.4347(8) 0.3035(9) 0.124(5) Uani 1 1 d . . . . .
N51 N 0.2452(5) 0.3978(5) 0.1780(4) 0.064(2) Uani 1 1 d . . . . .
N52 N 0.1921(6) 0.4231(6) 0.1342(5) 0.075(3) Uani 1 1 d . . . . .
N53 N 0.1477(7) 0.4452(7) 0.0893(5) 0.101(4) Uani 1 1 d . . . . .
N61 N 0.1782(6) 0.2703(6) 0.2957(6) 0.067(2) Uani 1 1 d . . . . .
N62 N 0.1549(4) 0.2359(5) 0.2584(5) 0.0473(17) Uani 1 1 d . . . . .
N63 N 0.1230(6) 0.1877(7) 0.2075(6) 0.084(3) Uani 1 1 d . . . . .
N3 N 0.8670(4) 0.2346(4) 0.2931(4) 0.0469(15) Uani 1 1 d . . . . .
C31 C 0.8014(5) 0.1805(5) 0.3234(5) 0.0507(19) Uani 1 1 d . . . . .
H31A H 0.751768 0.200866 0.298065 0.061 Uiso 1 1 calc R U . . .
H31B H 0.808858 0.117838 0.308834 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7930(6) 0.1838(7) 0.4072(6) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.787901 0.246265 0.423430 0.078 Uiso 1 1 calc R U . . .
H32B H 0.840211 0.158552 0.433623 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7222(6) 0.1320(9) 0.4278(6) 0.078(3) Uani 1 1 d . . . . .
H33A H 0.725949 0.070785 0.408201 0.094 Uiso 1 1 calc R U . . .
H33B H 0.674972 0.159674 0.403439 0.094 Uiso 1 1 calc R U . . .
C34 C 0.7139(8) 0.1284(9) 0.5121(7) 0.093(4) Uani 1 1 d . . . . .
H34A H 0.667224 0.094174 0.522620 0.140 Uiso 1 1 calc R U . . .
H34B H 0.759968 0.099888 0.536406 0.140 Uiso 1 1 calc R U . . .
H34C H 0.708989 0.188782 0.531643 0.140 Uiso 1 1 calc R U . . .
C35 C 0.9432(5) 0.2160(5) 0.3379(5) 0.050(2) Uani 1 1 d . . . . .
H35A H 0.984246 0.253623 0.317461 0.061 Uiso 1 1 calc R U . . .
H35B H 0.937300 0.234633 0.390595 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9707(5) 0.1214(6) 0.3382(5) 0.051(2) Uani 1 1 d . . . . .
H36A H 0.985625 0.105036 0.287114 0.062 Uiso 1 1 calc R U . . .
H36B H 0.927522 0.081984 0.351603 0.062 Uiso 1 1 calc R U . . .
C37 C 1.0402(6) 0.1077(6) 0.3941(6) 0.064(3) Uani 1 1 d . . . . .
H37A H 1.083493 0.146539 0.380028 0.077 Uiso 1 1 calc R U . . .
H37B H 1.025400 0.125535 0.444894 0.077 Uiso 1 1 calc R U . . .
C38 C 1.0680(6) 0.0130(7) 0.3967(6) 0.071(3) Uani 1 1 d . . . . .
H38A H 1.112543 0.007632 0.433294 0.106 Uiso 1 1 calc R U . . .
H38B H 1.025663 -0.025621 0.411661 0.106 Uiso 1 1 calc R U . . .
H38C H 1.083763 -0.004615 0.346788 0.106 Uiso 1 1 calc R U . . .
C39 C 0.8724(5) 0.2090(6) 0.2113(5) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.883172 0.144625 0.208931 0.063 Uiso 1 1 calc R U . . .
H39B H 0.820761 0.219272 0.185045 0.063 Uiso 1 1 calc R U . . .
C40 C 0.9317(7) 0.2560(7) 0.1693(6) 0.072(3) Uani 1 1 d . . . . .
H40A H 0.983265 0.249632 0.196481 0.087 Uiso 1 1 calc R U . . .
H40B H 0.918762 0.319929 0.166704 0.087 Uiso 1 1 calc R U . . .
C41 C 0.9359(8) 0.2206(14) 0.0918(9) 0.127(6) Uani 1 1 d . . . . .
H41A H 0.881288 0.220393 0.070730 0.152 Uiso 0.53 1 calc R U P A 1
H41B H 0.962822 0.267285 0.064031 0.152 Uiso 0.53 1 calc R U P A 1
H41C H 0.935806 0.155050 0.095370 0.152 Uiso 0.47 1 calc R U P B 2
H41D H 0.887133 0.237877 0.063174 0.152 Uiso 0.47 1 calc R U P B 2
C42A C 0.9647(14) 0.1478(15) 0.0698(13) 0.081(6) Uiso 0.53 1 d . . P C 1
H42A H 0.958321 0.144050 0.014856 0.121 Uiso 0.53 1 calc R U P C 1
H42B H 1.020316 0.145515 0.085487 0.121 Uiso 0.53 1 calc R U P C 1
H42C H 0.937703 0.098003 0.092274 0.121 Uiso 0.53 1 calc R U P C 1
C42B C 0.9931(17) 0.243(2) 0.0521(16) 0.094(8) Uiso 0.47 1 d . . P C 2
H42D H 0.987195 0.214001 0.002758 0.142 Uiso 0.47 1 calc R U P C 2
H42E H 0.993347 0.307372 0.045488 0.142 Uiso 0.47 1 calc R U P C 2
H42F H 1.042306 0.224059 0.077873 0.142 Uiso 0.47 1 calc R U P C 2
C43 C 0.8519(5) 0.3332(5) 0.3006(5) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.899846 0.365264 0.288390 0.065 Uiso 1 1 calc R U . . .
H43B H 0.842765 0.345834 0.354026 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7839(6) 0.3717(6) 0.2523(6) 0.063(2) Uani 1 1 d . . . . .
H44A H 0.791647 0.360182 0.198436 0.076 Uiso 1 1 calc R U . . .
H44B H 0.734647 0.342837 0.265250 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7791(6) 0.4694(6) 0.2657(6) 0.063(2) Uani 1 1 d . . . . .
H45A H 0.830054 0.497084 0.257085 0.075 Uiso 1 1 calc R U . . .
H45B H 0.767318 0.480312 0.318778 0.075 Uiso 1 1 calc R U . . .
C46 C 0.7155(7) 0.5124(7) 0.2134(6) 0.078(3) Uani 1 1 d . . . . .
H46A H 0.713654 0.576319 0.223375 0.117 Uiso 1 1 calc R U . . .
H46B H 0.727543 0.502596 0.160830 0.117 Uiso 1 1 calc R U . . .
H46C H 0.664869 0.485841 0.222463 0.117 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
Dy1 O2 2.291(6) . ?
Dy1 O4 2.364(5) . ?
Dy1 O5 2.380(5) . ?
Dy1 O1 2.488(5) . ?
Dy1 O3 2.490(6) . ?
Dy1 O6 2.492(6) . ?
Dy1 N11 2.580(6) 3_666 ?
Dy1 N2 2.599(7) . ?
Dy1 N1 2.642(7) . ?
Dy1 Mn2 3.4576(13) . ?
Dy1 Mn1 3.5132(12) . ?
Mn1 O4 1.923(5) . ?
Mn1 N21 1.947(7) . ?
Mn1 N11 1.986(6) . ?
Mn1 O1 1.999(5) . ?
Mn1 N31 2.187(7) . ?
Mn1 O1 2.352(5) 3_666 ?
Mn2 O5 1.895(5) . ?
Mn2 N41 1.942(7) . ?
Mn2 O2 1.950(6) . ?
Mn2 N51 1.954(8) . ?
Mn2 N61 2.256(10) . ?
N1 C3 1.456(13) . ?
N1 C5 1.461(15) . ?
N1 C1 1.474(14) . ?
C1 C2 1.476(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.428(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.432(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.48(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O3 1.434(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O3 H3 0.88(4) . ?
N2 C7 1.480(10) . ?
N2 C11 1.485(11) . ?
N2 C9 1.502(11) . ?
C7 C8 1.516(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.418(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.548(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O5 1.408(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.483(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.445(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O6 H6 0.93(4) . ?
N11 N12 1.229(9) . ?
N12 N13 1.137(10) . ?
N21 N22 1.223(11) . ?
N22 N23 1.136(13) . ?
N31 N32 1.193(10) . ?
N32 N33 1.163(11) . ?
N41 N42 1.210(12) . ?
N42 N43 1.135(13) . ?
N51 N52 1.227(11) . ?
N52 N53 1.123(12) . ?
N61 N62 0.916(10) . ?
N62 N63 1.262(12) . ?
N3 C31 1.514(11) . ?
N3 C39 1.514(11) . ?
N3 C43 1.517(10) . ?
N3 C35 1.518(10) . ?
C31 C32 1.508(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.503(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.524(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.505(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.478(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.483(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42A 1.27(3) . ?
C41 C42B 1.29(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C44 1.525(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.496(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.538(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O2 Dy1 O4 162.15(19) . . ?
O2 Dy1 O5 63.55(19) . . ?
O4 Dy1 O5 112.76(17) . . ?
O2 Dy1 O1 104.91(19) . . ?
O4 Dy1 O1 64.15(16) . . ?
O5 Dy1 O1 133.94(17) . . ?
O2 Dy1 O3 121.8(2) . . ?
O4 Dy1 O3 72.9(2) . . ?
O5 Dy1 O3 140.7(2) . . ?
O1 Dy1 O3 84.61(19) . . ?
O2 Dy1 O6 75.7(2) . . ?
O4 Dy1 O6 121.5(2) . . ?
O5 Dy1 O6 77.98(18) . . ?
O1 Dy1 O6 145.66(18) . . ?
O3 Dy1 O6 67.5(2) . . ?
O2 Dy1 N11 87.80(19) . 3_666 ?
O4 Dy1 N11 74.90(18) . 3_666 ?
O5 Dy1 N11 69.50(18) . 3_666 ?
O1 Dy1 N11 65.48(17) . 3_666 ?
O3 Dy1 N11 143.21(19) . 3_666 ?
O6 Dy1 N11 147.42(18) . 3_666 ?
O2 Dy1 N2 121.0(2) . . ?
O4 Dy1 N2 67.8(2) . . ?
O5 Dy1 N2 65.44(19) . . ?
O1 Dy1 N2 131.87(19) . . ?
O3 Dy1 N2 83.3(2) . . ?
O6 Dy1 N2 66.4(2) . . ?
N11 Dy1 N2 100.6(2) 3_666 . ?
O2 Dy1 N1 67.2(2) . . ?
O4 Dy1 N1 116.7(2) . . ?
O5 Dy1 N1 130.0(2) . . ?
O1 Dy1 N1 67.01(19) . . ?
O3 Dy1 N1 64.7(3) . . ?
O6 Dy1 N1 82.6(2) . . ?
N11 Dy1 N1 116.9(2) 3_666 . ?
N2 Dy1 N1 142.3(3) . . ?
O4 Mn1 N21 93.5(3) . . ?
O4 Mn1 N11 171.4(2) . . ?
N21 Mn1 N11 91.3(3) . . ?
O4 Mn1 O1 82.2(2) . . ?
N21 Mn1 O1 172.8(3) . . ?
N11 Mn1 O1 92.3(2) . . ?
O4 Mn1 N31 93.1(3) . . ?
N21 Mn1 N31 93.1(3) . . ?
N11 Mn1 N31 93.8(3) . . ?
O1 Mn1 N31 92.9(3) . . ?
O4 Mn1 O1 94.6(2) . 3_666 ?
N21 Mn1 O1 93.2(3) . 3_666 ?
N11 Mn1 O1 77.9(2) . 3_666 ?
O1 Mn1 O1 81.45(19) . 3_666 ?
N31 Mn1 O1 169.7(3) . 3_666 ?
O5 Mn2 N41 93.5(3) . . ?
O5 Mn2 O2 79.6(2) . . ?
N41 Mn2 O2 161.9(3) . . ?
O5 Mn2 N51 170.7(3) . . ?
N41 Mn2 N51 91.3(3) . . ?
O2 Mn2 N51 93.5(3) . . ?
O5 Mn2 N61 92.0(3) . . ?
N41 Mn2 N61 99.0(3) . . ?
O2 Mn2 N61 97.8(3) . . ?
N51 Mn2 N61 95.0(4) . . ?
C3 N1 C5 111.1(9) . . ?
C3 N1 C1 108.7(10) . . ?
C5 N1 C1 110.3(9) . . ?
C3 N1 Dy1 106.4(6) . . ?
C5 N1 Dy1 114.1(8) . . ?
C1 N1 Dy1 105.8(5) . . ?
N1 C1 C2 114.5(9) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
O1 C2 C1 110.5(7) . . ?
O1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 O1 Mn1 116.6(5) . . ?
C2 O1 Mn1 112.9(5) . 3_666 ?
Mn1 O1 Mn1 98.55(19) . 3_666 ?
C2 O1 Dy1 120.1(4) . . ?
Mn1 O1 Dy1 102.5(2) . . ?
Mn1 O1 Dy1 103.13(17) 3_666 . ?
N1 C3 C4 114.5(9) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O2 C4 C3 107.9(9) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 O2 Mn2 122.5(6) . . ?
C4 O2 Dy1 127.1(6) . . ?
Mn2 O2 Dy1 109.0(2) . . ?
N1 C5 C6 113.8(11) . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O3 C6 C5 108.4(9) . . ?
O3 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O3 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C6 O3 Dy1 117.4(7) . . ?
C6 O3 H3 104(7) . . ?
Dy1 O3 H3 105(7) . . ?
C7 N2 C11 109.5(7) . . ?
C7 N2 C9 109.9(7) . . ?
C11 N2 C9 111.0(7) . . ?
C7 N2 Dy1 107.1(5) . . ?
C11 N2 Dy1 114.4(6) . . ?
C9 N2 Dy1 104.7(5) . . ?
N2 C7 C8 112.6(7) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O4 C8 C7 109.4(7) . . ?
O4 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
O4 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C8 O4 Mn1 126.1(5) . . ?
C8 O4 Dy1 123.8(5) . . ?
Mn1 O4 Dy1 109.6(2) . . ?
N2 C9 C10 108.0(7) . . ?
N2 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O5 C10 C9 109.2(6) . . ?
O5 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O5 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C10 O5 Mn2 124.9(4) . . ?
C10 O5 Dy1 124.6(4) . . ?
Mn2 O5 Dy1 107.4(2) . . ?
C12 C11 N2 110.5(8) . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O6 C12 C11 110.5(7) . . ?
O6 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O6 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 O6 Dy1 114.7(5) . . ?
C12 O6 H6 122(6) . . ?
Dy1 O6 H6 102(6) . . ?
N12 N11 Mn1 121.1(5) . . ?
N12 N11 Dy1 127.1(5) . 3_666 ?
Mn1 N11 Dy1 111.7(3) . 3_666 ?
N13 N12 N11 176.4(10) . . ?
N22 N21 Mn1 119.7(7) . . ?
N23 N22 N21 178.2(13) . . ?
N32 N31 Mn1 125.5(7) . . ?
N33 N32 N31 176.0(12) . . ?
N42 N41 Mn2 123.5(6) . . ?
N43 N42 N41 177.4(11) . . ?
N52 N51 Mn2 122.1(7) . . ?
N53 N52 N51 174.0(12) . . ?
N62 N61 Mn2 129.3(9) . . ?
N61 N62 N63 179.2(12) . . ?
C31 N3 C39 107.0(6) . . ?
C31 N3 C43 111.2(7) . . ?
C39 N3 C43 110.7(7) . . ?
C31 N3 C35 110.6(6) . . ?
C39 N3 C35 111.1(6) . . ?
C43 N3 C35 106.3(6) . . ?
C32 C31 N3 116.7(7) . . ?
C32 C31 H31A 108.1 . . ?
N3 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
N3 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 110.4(8) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 112.5(10) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 116.0(6) . . ?
C36 C35 H35A 108.3 . . ?
N3 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N3 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 111.5(7) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 112.6(8) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N3 116.5(8) . . ?
C40 C39 H39A 108.2 . . ?
N3 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N3 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 111.7(11) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C42A C41 C40 129.4(19) . . ?
C42B C41 C40 120(2) . . ?
C42A C41 H41A 104.9 . . ?
C40 C41 H41A 104.9 . . ?
C42A C41 H41B 104.9 . . ?
C40 C41 H41B 104.9 . . ?
H41A C41 H41B 105.8 . . ?
C42B C41 H41C 107.4 . . ?
C40 C41 H41C 107.4 . . ?
C42B C41 H41D 107.4 . . ?
C40 C41 H41D 107.4 . . ?
H41C C41 H41D 106.9 . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N3 C43 C44 116.9(7) . . ?
N3 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
N3 C43 H43B 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 109.4(8) . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 111.2(8) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 N31 0.88(4) 1.80(4) 2.678(10) 175(11) .
O6 H6 N61 0.93(4) 1.92(5) 2.814(11) 159(9) .

_refine_diff_density_max         2.469
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.162


_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tppfenc
_database_code_depnum_ccdc_archive 'CCDC 1559989'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), Fe N15 '
_chemical_formula_sum            'C48 H40 Fe N15 P2'
_chemical_formula_weight         944.74

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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   11.7369(15)
_cell_length_b                   18.103(2)
_cell_length_c                   21.962(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.789(15)
_cell_angle_gamma                90
_cell_volume                     4664.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6460
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.87

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            13012
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         23.294
_diffrn_reflns_theta_full        23.250
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3249
_reflns_number_gt                1990
_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.
;

# start Validation Reply Form
_vrf_PLAT027_tppfenc             
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      23.25 Degree
RESPONSE: Crystals of this compound, although not small, diffracted
rather weakly; no significant intensity was found beyond 2theta = 46 deg.
Since the complex is just a precursor, it was not considered
good use of diffractometer time to re-measure on an instrument with a 
stronger source; the structure obtained is adequate  to illustrate the
trigonal-bipyramidal coordination geometry.
;
_vrf_THETM01_tppfenc             
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystals of this compound, although not small, diffracted
rather weakly; no significant intensity was found beyond 2theta = 46 deg.
Since the complex is just a precursor, it was not considered
good use of diffractometer time to re-measure on an instrument with a 
stronger source; the structure obtained is adequate  to illustrate the
trigonal-bipyramidal coordination geometry.
;
# end Validation Reply Form 
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;
One of the azides was disordered either side of the twofold axis.
Rigid-bond restraints (RIGU) were applied to this and one other azide.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3249
_refine_ls_number_parameters     312
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.919
_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
Fe1 Fe 0.500000 0.46427(5) 0.250000 0.0403(3) Uani 1 2 d S T P . .
N11 N 0.6312(3) 0.5156(2) 0.28871(17) 0.0590(11) Uani 1 1 d . . . . .
N12 N 0.6281(3) 0.5485(2) 0.3362(2) 0.0517(10) Uani 1 1 d . . . . .
N13 N 0.6297(4) 0.5824(3) 0.3808(2) 0.0746(14) Uani 1 1 d . . . . .
N21 N 0.4171(4) 0.4696(3) 0.33133(17) 0.0644(11) Uani 1 1 d . . . . .
N22 N 0.3675(3) 0.4208(2) 0.34859(15) 0.0358(8) Uani 1 1 d . . . . .
N23 N 0.3148(4) 0.3736(2) 0.3705(2) 0.0682(12) Uani 1 1 d . . . . .
N31 N 0.5124(17) 0.3589(4) 0.2651(5) 0.069(4) Uani 0.5 1 d . . P A -1
N32 N 0.499(2) 0.3046(5) 0.2664(4) 0.064(4) Uani 0.5 1 d . . P A -1
N33 N 0.5036(11) 0.2519(6) 0.2950(6) 0.127(5) Uani 0.5 1 d . . P A -1
P1 P 0.08623(9) 0.37118(5) 0.09144(5) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.0317(3) 0.44945(19) 0.13041(17) 0.0334(9) Uani 1 1 d . . . . .
C2 C 0.0751(4) 0.5201(2) 0.12075(18) 0.0397(10) Uani 1 1 d . . . . .
H2A H 0.137433 0.527079 0.095533 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0249(4) 0.5799(2) 0.1488(2) 0.0498(12) Uani 1 1 d . . . . .
H3A H 0.055263 0.627450 0.143692 0.060 Uiso 1 1 calc R U . . .
C4 C -0.0682(4) 0.5706(2) 0.1840(2) 0.0484(12) Uani 1 1 d . . . . .
H4A H -0.103146 0.611947 0.201309 0.058 Uiso 1 1 calc R U . . .
C5 C -0.1115(4) 0.5006(2) 0.19417(19) 0.0455(11) Uani 1 1 d . . . . .
H5A H -0.174951 0.494290 0.218747 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0607(4) 0.4403(2) 0.16791(19) 0.0407(10) Uani 1 1 d . . . . .
H6A H -0.088692 0.392662 0.175405 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0174(4) 0.3389(2) 0.03638(18) 0.0387(10) Uani 1 1 d . . . . .
C8 C -0.1237(4) 0.3721(2) 0.03116(18) 0.0423(10) Uani 1 1 d . . . . .
H8A H -0.143566 0.409801 0.058281 0.051 Uiso 1 1 calc R U . . .
C9 C -0.2006(4) 0.3494(3) -0.0145(2) 0.0534(13) Uani 1 1 d . . . . .
H9A H -0.272671 0.371795 -0.018328 0.064 Uiso 1 1 calc R U . . .
C10 C -0.1712(5) 0.2938(3) -0.0541(2) 0.0599(14) Uani 1 1 d . . . . .
H10A H -0.223826 0.278366 -0.084639 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0660(5) 0.2609(2) -0.0495(2) 0.0594(14) Uani 1 1 d . . . . .
H11A H -0.046706 0.223286 -0.076760 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0112(4) 0.2833(2) -0.0047(2) 0.0505(12) Uani 1 1 d . . . . .
H12A H 0.083625 0.261095 -0.001797 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1198(3) 0.3024(2) 0.14759(17) 0.0359(10) Uani 1 1 d . . . . .
C14 C 0.0891(4) 0.2289(2) 0.1401(2) 0.0494(12) Uani 1 1 d . . . . .
H14A H 0.048172 0.213997 0.104752 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1182(4) 0.1775(2) 0.1844(2) 0.0603(14) Uani 1 1 d . . . . .
H15A H 0.096969 0.127747 0.179386 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1786(4) 0.1996(3) 0.2361(2) 0.0567(13) Uani 1 1 d . . . . .
H16A H 0.198547 0.164619 0.266172 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2102(4) 0.2720(3) 0.2441(2) 0.0530(12) Uani 1 1 d . . . . .
H17A H 0.251295 0.286302 0.279616 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1814(4) 0.3239(2) 0.20018(18) 0.0445(11) Uani 1 1 d . . . . .
H18A H 0.203245 0.373448 0.205593 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2085(3) 0.3954(2) 0.04911(17) 0.0338(9) Uani 1 1 d . . . . .
C20 C 0.1930(4) 0.4221(2) -0.01020(19) 0.0477(11) Uani 1 1 d . . . . .
H20A H 0.118752 0.427252 -0.027005 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2842(4) 0.4407(2) -0.0442(2) 0.0487(12) Uani 1 1 d . . . . .
H21A H 0.272358 0.458414 -0.084097 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3926(4) 0.4337(2) -0.0203(2) 0.0449(11) Uani 1 1 d . . . . .
H22A H 0.455382 0.445612 -0.043958 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4095(4) 0.4092(2) 0.0386(2) 0.0487(12) Uani 1 1 d . . . . .
H23A H 0.484112 0.405822 0.055184 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3189(4) 0.3895(2) 0.07359(19) 0.0413(11) Uani 1 1 d . . . . .
H24A H 0.331537 0.372197 0.113596 0.050 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
Fe1 N31 1.941(8) . ?
Fe1 N11 1.969(4) 2_655 ?
Fe1 N11 1.969(4) . ?
Fe1 N21 2.063(4) 2_655 ?
Fe1 N21 2.063(4) . ?
N11 N12 1.204(6) . ?
N12 N13 1.154(6) . ?
N21 N22 1.131(5) . ?
N22 N23 1.168(5) . ?
N31 N32 0.997(11) . ?
N32 N33 1.142(11) . ?
P1 C1 1.784(4) . ?
P1 C7 1.787(4) . ?
P1 C13 1.787(4) . ?
P1 C19 1.789(4) . ?
C1 C6 1.392(6) . ?
C1 C2 1.395(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.368(7) . ?
C4 C5 1.386(6) . ?
C5 C6 1.378(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.400(6) . ?
C8 C9 1.390(6) . ?
C9 C10 1.381(7) . ?
C10 C11 1.371(7) . ?
C11 C12 1.377(6) . ?
C13 C14 1.388(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.382(6) . ?
C15 C16 1.378(7) . ?
C16 C17 1.371(6) . ?
C17 C18 1.381(6) . ?
C19 C24 1.391(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.366(6) . ?
C21 C22 1.368(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.380(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
N31 Fe1 N11 126.2(5) . 2_655 ?
N31 Fe1 N11 109.6(4) . . ?
N11 Fe1 N11 123.7(3) 2_655 . ?
N31 Fe1 N21 99.2(5) . 2_655 ?
N11 Fe1 N21 89.27(17) 2_655 2_655 ?
N11 Fe1 N21 88.18(17) . 2_655 ?
N31 Fe1 N21 86.2(5) . . ?
N11 Fe1 N21 88.18(17) 2_655 . ?
N11 Fe1 N21 89.27(17) . . ?
N21 Fe1 N21 174.6(3) 2_655 . ?
N12 N11 Fe1 124.3(3) . . ?
N13 N12 N11 176.4(5) . . ?
N22 N21 Fe1 121.0(4) . . ?
N21 N22 N23 174.7(5) . . ?
N32 N31 Fe1 164.3(18) . . ?
N31 N32 N33 146.4(18) . . ?
C1 P1 C7 109.74(19) . . ?
C1 P1 C13 107.25(18) . . ?
C7 P1 C13 111.71(18) . . ?
C1 P1 C19 111.11(18) . . ?
C7 P1 C19 105.61(19) . . ?
C13 P1 C19 111.46(18) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 P1 119.2(3) . . ?
C2 C1 P1 121.1(3) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 120.5(4) . . ?
C6 C5 C4 119.3(4) . . ?
C5 C6 C1 120.6(4) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 P1 120.4(3) . . ?
C12 C7 P1 120.0(3) . . ?
C7 C8 C9 119.6(4) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 120.7(4) . . ?
C10 C11 C12 119.8(5) . . ?
C11 C12 C7 120.3(5) . . ?
C14 C13 C18 119.3(4) . . ?
C14 C13 P1 122.4(3) . . ?
C18 C13 P1 118.3(3) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 119.6(4) . . ?
C17 C16 C15 120.9(4) . . ?
C16 C17 C18 120.0(4) . . ?
C17 C18 C13 119.8(4) . . ?
C24 C19 C20 118.7(4) . . ?
C24 C19 P1 122.2(3) . . ?
C20 C19 P1 119.1(3) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 C22 120.2(4) . . ?
C21 C22 C23 119.7(4) . . ?
C22 C23 C24 121.1(4) . . ?
C23 C24 C19 119.3(4) . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.058

