# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1-SS
_database_code_depnum_ccdc_archive 'CCDC 1537063'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cu Fe2 Gd N21 O10'
_chemical_formula_weight         1579.49

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.5975(11)
_cell_length_b                   16.1208(13)
_cell_length_c                   17.9767(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.4320(10)
_cell_angle_gamma                90
_cell_volume                     3832.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.85

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'BLACK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20688
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12347
_reflns_number_gt                9984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.067 0.173 0.309 328 218 ' '
2 0.067 0.673 0.691 328 223 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.009(16)
_chemical_absolute_configuration SS
_refine_ls_number_reflns         12347
_refine_ls_number_parameters     871
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.972
_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
Gd1 Gd 0.42860(3) 0.24383(2) 0.55937(2) 0.03050(11) Uani 1 1 d D . . . .
Cu1 Cu 0.66765(8) 0.17425(7) 0.56465(7) 0.0372(3) Uani 1 1 d . . . . .
Fe1 Fe 0.93251(9) 0.19793(8) 0.82524(8) 0.0350(3) Uani 1 1 d . . . . .
O1 O 0.4851(5) 0.3977(4) 0.5678(4) 0.0428(16) Uani 1 1 d . . . . .
O1W O 0.4274(5) 0.2053(4) 0.4279(4) 0.0491(17) Uani 1 1 d . . . . .
H1WA H 0.4086 0.1916 0.3811 0.059 Uiso 1 1 d R U . . .
H1WB H 0.4906 0.2150 0.4374 0.059 Uiso 1 1 d DR U . . .
O2 O 0.5906(4) 0.2747(3) 0.5394(4) 0.0353(14) Uani 1 1 d . . . . .
O2W O 0.5307(4) 0.2583(4) 0.6867(3) 0.0452(18) Uani 1 1 d . . . . .
H2WA H 0.5921 0.2458 0.7057 0.054 Uiso 1 1 d R U . . .
H2WB H 0.5194 0.3051 0.7047 0.054 Uiso 1 1 d R U . . .
O3 O 0.5426(4) 0.1301(3) 0.5791(4) 0.0367(15) Uani 1 1 d . . . . .
O3W O 0.3257(5) 0.2902(5) 0.6442(4) 0.0561(19) Uani 1 1 d . . . . .
H3WA H 0.2942 0.3186 0.6711 0.067 Uiso 1 1 d R U . . .
H3WB H 0.3213 0.2395 0.6558 0.067 Uiso 1 1 d DR U . . .
O4 O 0.3721(4) 0.1040(4) 0.6090(4) 0.0391(15) Uani 1 1 d . . . . .
O5 O 0.2501(5) 0.2068(5) 0.4937(5) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.2925(5) 0.3328(4) 0.4786(4) 0.0506(18) Uani 1 1 d . . . . .
O7 O 0.1408(6) 0.2886(6) 0.4241(6) 0.088(3) Uani 1 1 d . . . . .
N1 N 1.0833(5) 0.1905(5) 0.9701(5) 0.050(2) Uani 1 1 d . . . . .
N2 N 1.0654(5) 0.1671(6) 0.8951(5) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.9827(5) 0.3208(5) 0.9457(5) 0.0405(19) Uani 1 1 d . . . . .
N4 N 0.9496(5) 0.3128(5) 0.8690(5) 0.0368(18) Uani 1 1 d . . . . .
N5 N 0.9057(6) 0.1918(5) 0.9802(5) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.8611(5) 0.1681(5) 0.9070(5) 0.0405(18) Uani 1 1 d . . . . .
N7 N 0.9070(10) 0.0166(7) 0.7663(7) 0.083(3) Uani 1 1 d . . . . .
N8 N 1.0384(7) 0.2497(9) 0.6991(6) 0.074(3) Uani 1 1 d . . . . .
N9 N 0.7354(5) 0.2303(7) 0.7051(5) 0.053(2) Uani 1 1 d . . . . .
N19 N 0.7820(6) 0.2174(5) 0.5308(5) 0.041(2) Uani 1 1 d . . . . .
N20 N 0.7421(5) 0.0723(4) 0.5862(5) 0.0354(17) Uani 1 1 d . . . . .
N21 N 0.2269(7) 0.2774(6) 0.4656(6) 0.052(2) Uani 1 1 d . . . . .
C1 C 1.2059(10) 0.1663(11) 1.0957(9) 0.103(6) Uani 1 1 d . . . . .
H1A H 1.1505 0.1557 1.1192 0.154 Uiso 1 1 calc R U . . .
H1B H 1.2305 0.2217 1.1079 0.154 Uiso 1 1 calc R U . . .
H1C H 1.2592 0.1273 1.1146 0.154 Uiso 1 1 calc R U . . .
C2 C 1.1706(7) 0.1575(7) 1.0105(8) 0.062(3) Uani 1 1 d . . . . .
C3 C 1.2125(9) 0.1150(9) 0.9612(11) 0.087(5) Uani 1 1 d . . . . .
H3 H 1.2740 0.0871 0.9729 0.104 Uiso 1 1 calc R U . . .
C4 C 1.1438(8) 0.1208(8) 0.8866(8) 0.064(3) Uani 1 1 d . . . . .
C5 C 1.1561(12) 0.0840(12) 0.8130(12) 0.124(7) Uani 1 1 d . . . . .
H5A H 1.1043 0.0433 0.7957 0.185 Uiso 1 1 calc R U . . .
H5B H 1.2213 0.0581 0.8208 0.185 Uiso 1 1 calc R U . . .
H5C H 1.1506 0.1270 0.7753 0.185 Uiso 1 1 calc R U . . .
C6 C 1.0208(10) 0.4332(8) 1.0460(8) 0.076(4) Uani 1 1 d . . . . .
H6A H 1.0859 0.4109 1.0700 0.114 Uiso 1 1 calc R U . . .
H6B H 0.9720 0.4159 1.0738 0.114 Uiso 1 1 calc R U . . .
H6C H 1.0244 0.4926 1.0458 0.114 Uiso 1 1 calc R U . . .
C7 C 0.9891(7) 0.4013(7) 0.9632(7) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.9614(8) 0.4460(7) 0.8961(8) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.9602 0.5034 0.8914 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9368(7) 0.3913(6) 0.8392(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.8969(10) 0.4095(8) 0.7567(8) 0.070(4) Uani 1 1 d . . . . .
H10A H 0.8405 0.3737 0.7366 0.104 Uiso 1 1 calc R U . . .
H10B H 0.9490 0.4002 0.7297 0.104 Uiso 1 1 calc R U . . .
H10C H 0.8752 0.4663 0.7507 0.104 Uiso 1 1 calc R U . . .
C11 C 0.8840(11) 0.1762(11) 1.1136(7) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.9564 0.1788 1.1294 0.138 Uiso 1 1 calc R U . . .
H11B H 0.8597 0.1323 1.1407 0.138 Uiso 1 1 calc R U . . .
H11C H 0.8558 0.2280 1.1248 0.138 Uiso 1 1 calc R U . . .
C12 C 0.8533(9) 0.1599(7) 1.0298(7) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.7719(9) 0.1153(7) 0.9862(8) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.7231 0.0865 1.0044 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7778(7) 0.1225(7) 0.9092(8) 0.058(3) Uani 1 1 d . . . . .
C15 C 0.7077(10) 0.0862(11) 0.8432(10) 0.097(6) Uani 1 1 d . . . . .
H15A H 0.6861 0.1281 0.8050 0.146 Uiso 1 1 calc R U . . .
H15B H 0.6500 0.0644 0.8589 0.146 Uiso 1 1 calc R U . . .
H15C H 0.7408 0.0423 0.8225 0.146 Uiso 1 1 calc R U . . .
C16 C 0.9159(9) 0.0832(7) 0.7879(7) 0.055(3) Uani 1 1 d . . . . .
C17 C 0.9989(7) 0.2307(9) 0.7458(6) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.8074(7) 0.2207(5) 0.7499(6) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.6380(7) 0.3477(5) 0.5492(6) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.5817(7) 0.4160(6) 0.5642(6) 0.042(2) Uani 1 1 d . . . . .
C39 C 0.6271(8) 0.4943(6) 0.5770(7) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.5915 0.5389 0.5905 0.061 Uiso 1 1 calc R U . . .
C40 C 0.7273(8) 0.5051(6) 0.5692(7) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.7565 0.5576 0.5747 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7802(8) 0.4400(6) 0.5539(7) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.8460 0.4482 0.5487 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7407(7) 0.3620(6) 0.5456(6) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.8050(7) 0.2938(6) 0.5313(6) 0.041(2) Uani 1 1 d . . . . .
H43 H 0.8674 0.3075 0.5219 0.049 Uiso 1 1 calc R U . . .
C44 C 0.8485(6) 0.1466(6) 0.5180(6) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.8149 0.1207 0.4694 0.050 Uiso 1 1 calc R U . . .
C45 C 0.9537(7) 0.1709(7) 0.5108(7) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.9897 0.1991 0.5568 0.072 Uiso 1 1 calc R U . . .
H45B H 0.9497 0.2078 0.4676 0.072 Uiso 1 1 calc R U . . .
C46 C 1.0105(8) 0.0876(8) 0.4986(8) 0.070(4) Uani 1 1 d . . . . .
H46A H 0.9759 0.0618 0.4510 0.083 Uiso 1 1 calc R U . . .
H46B H 1.0789 0.1006 0.4949 0.083 Uiso 1 1 calc R U . . .
C47 C 1.0141(8) 0.0261(9) 0.5656(9) 0.075(4) Uani 1 1 d . . . . .
H47A H 1.0496 0.0510 0.6135 0.089 Uiso 1 1 calc R U . . .
H47B H 1.0495 -0.0241 0.5575 0.089 Uiso 1 1 calc R U . . .
C48 C 0.9020(8) 0.0055(7) 0.5683(7) 0.059(3) Uani 1 1 d . . . . .
H48A H 0.8677 -0.0205 0.5206 0.071 Uiso 1 1 calc R U . . .
H48B H 0.9017 -0.0333 0.6095 0.071 Uiso 1 1 calc R U . . .
C49 C 0.8468(6) 0.0831(6) 0.5805(6) 0.041(2) Uani 1 1 d . . . . .
H49 H 0.8839 0.1074 0.6289 0.049 Uiso 1 1 calc R U . . .
C50 C 0.7079(7) 0.0065(6) 0.6080(6) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.7525 -0.0379 0.6192 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6055(6) -0.0074(6) 0.6176(6) 0.036(2) Uani 1 1 d . . . . .
C52 C 0.5806(7) -0.0854(5) 0.6422(6) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.6291 -0.1271 0.6507 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4894(8) -0.1011(6) 0.6536(6) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.4747 -0.1542 0.6682 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4152(7) -0.0396(5) 0.6440(6) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.3516 -0.0508 0.6525 0.052 Uiso 1 1 calc R U . . .
C55 C 0.4389(7) 0.0378(6) 0.6219(5) 0.031(2) Uani 1 1 d . . . . .
C56 C 0.5303(6) 0.0547(5) 0.6054(5) 0.0302(19) Uani 1 1 d . . . . .
C57 C 0.4265(8) 0.4619(6) 0.5913(7) 0.053(3) Uani 1 1 d . . . . .
H57A H 0.4453 0.4672 0.6460 0.080 Uiso 1 1 calc R U . . .
H57B H 0.3560 0.4483 0.5755 0.080 Uiso 1 1 calc R U . . .
H57C H 0.4389 0.5134 0.5683 0.080 Uiso 1 1 calc R U . . .
C58 C 0.2733(6) 0.0913(7) 0.6261(7) 0.049(3) Uani 1 1 d . . . . .
H58A H 0.2370 0.0492 0.5929 0.074 Uiso 1 1 calc R U . . .
H58B H 0.2356 0.1422 0.6183 0.074 Uiso 1 1 calc R U . . .
H58C H 0.2822 0.0740 0.6784 0.074 Uiso 1 1 calc R U . . .
B1 B 1.0019(7) 0.2437(11) 0.9949(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 1.0137 0.2655 1.0679 0.057 Uiso 1 1 d R U . . .
Fe2 Fe 0.46554(10) 0.49179(8) 0.89684(9) 0.0372(3) Uani 1 1 d . . . . .
N10 N 0.3847(5) 0.4338(5) 0.9594(5) 0.0386(18) Uani 1 1 d . . . . .
N11 N 0.4211(6) 0.4315(5) 1.0383(5) 0.042(2) Uani 1 1 d . . . . .
N12 N 0.4894(6) 0.5847(5) 0.9731(5) 0.047(2) Uani 1 1 d . . . . .
N13 N 0.5159(6) 0.5655(5) 1.0490(5) 0.042(2) Uani 1 1 d . . . . .
N14 N 0.5908(5) 0.4369(5) 0.9588(5) 0.044(2) Uani 1 1 d . . . . .
N15 N 0.6043(6) 0.4329(5) 1.0347(5) 0.043(2) Uani 1 1 d . . . . .
N16 N 0.4319(8) 0.3503(6) 0.7798(6) 0.066(3) Uani 1 1 d . . . . .
N17 N 0.2811(8) 0.5755(8) 0.7922(8) 0.084(3) Uani 1 1 d . . . . .
N18 N 0.5743(9) 0.5800(7) 0.7874(7) 0.078(3) Uani 1 1 d . . . . .
C19 C 0.2282(9) 0.3767(9) 0.8666(8) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.2692 0.3649 0.8310 0.106 Uiso 1 1 calc R U . . .
H19B H 0.1883 0.4253 0.8503 0.106 Uiso 1 1 calc R U . . .
H19C H 0.1844 0.3305 0.8686 0.106 Uiso 1 1 calc R U . . .
C20 C 0.2962(7) 0.3916(6) 0.9459(7) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.2817(8) 0.3644(7) 1.0166(7) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.2268 0.3334 1.0236 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3573(7) 0.3894(6) 1.0716(7) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.3750(10) 0.3753(9) 1.1533(7) 0.073(4) Uani 1 1 d . . . . .
H23A H 0.3257 0.3369 1.1634 0.109 Uiso 1 1 calc R U . . .
H23B H 0.3694 0.4269 1.1787 0.109 Uiso 1 1 calc R U . . .
H23C H 0.4415 0.3528 1.1719 0.109 Uiso 1 1 calc R U . . .
C24 C 0.4597(11) 0.7160(7) 0.8982(9) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.4978 0.6959 0.8632 0.138 Uiso 1 1 calc R U . . .
H24B H 0.4758 0.7733 0.9096 0.138 Uiso 1 1 calc R U . . .
H24C H 0.3888 0.7106 0.8755 0.138 Uiso 1 1 calc R U . . .
C25 C 0.4849(8) 0.6682(6) 0.9677(7) 0.057(3) Uani 1 1 d . . . . .
C26 C 0.5124(8) 0.7011(7) 1.0414(8) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.5171 0.7570 1.0544 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5308(7) 0.6361(7) 1.0902(7) 0.052(3) Uani 1 1 d . . . . .
C28 C 0.5642(10) 0.6324(9) 1.1780(8) 0.078(4) Uani 1 1 d . . . . .
H28A H 0.5663 0.6875 1.1985 0.117 Uiso 1 1 calc R U . . .
H28B H 0.6301 0.6078 1.1927 0.117 Uiso 1 1 calc R U . . .
H28C H 0.5169 0.5995 1.1974 0.117 Uiso 1 1 calc R U . . .
C29 C 0.6859(10) 0.3844(10) 0.8611(9) 0.085(5) Uani 1 1 d . . . . .
H29A H 0.6321 0.4109 0.8248 0.128 Uiso 1 1 calc R U . . .
H29B H 0.6871 0.3263 0.8494 0.128 Uiso 1 1 calc R U . . .
H29C H 0.7493 0.4091 0.8586 0.128 Uiso 1 1 calc R U . . .
C30 C 0.6691(7) 0.3950(7) 0.9401(8) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.7295(8) 0.3696(8) 1.0089(10) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.7890 0.3395 1.0142 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6905(8) 0.3941(6) 1.0669(8) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.7288(10) 0.3815(9) 1.1520(8) 0.079(4) Uani 1 1 d . . . . .
H33A H 0.7922 0.4098 1.1691 0.119 Uiso 1 1 calc R U . . .
H33B H 0.7381 0.3233 1.1627 0.119 Uiso 1 1 calc R U . . .
H33C H 0.6806 0.4035 1.1782 0.119 Uiso 1 1 calc R U . . .
C34 C 0.4421(7) 0.4033(7) 0.8232(7) 0.048(3) Uani 1 1 d . . . . .
C35 C 0.3494(8) 0.5422(7) 0.8348(7) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.5377(8) 0.5485(7) 0.8296(7) 0.056(3) Uani 1 1 d . . . . .
B2 B 0.5235(9) 0.4735(7) 1.0703(8) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.5358 0.4563 1.1315 0.052 Uiso 1 1 d 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
Gd1 O2 2.366(5) . ?
Gd1 O3 2.373(5) . ?
Gd1 O2W 2.396(6) . ?
Gd1 O3W 2.415(6) . ?
Gd1 O1W 2.439(6) . ?
Gd1 O5 2.512(7) . ?
Gd1 O6 2.518(6) . ?
Gd1 O1 2.591(6) . ?
Gd1 O4 2.605(6) . ?
Gd1 Cu1 3.4190(11) . ?
Gd1 H1WB 2.5674 . ?
Gd1 H3WB 2.5119 . ?
Cu1 O3 1.916(5) . ?
Cu1 N20 1.922(7) . ?
Cu1 O2 1.925(6) . ?
Cu1 N19 1.926(8) . ?
Fe1 C17 1.933(11) . ?
Fe1 C18 1.948(10) . ?
Fe1 C16 1.963(13) . ?
Fe1 N6 1.999(8) . ?
Fe1 N4 2.004(8) . ?
Fe1 N2 2.009(8) . ?
O1 C38 1.362(11) . ?
O1 C57 1.428(11) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
O2 C37 1.334(10) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3 C56 1.329(10) . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
O4 C55 1.387(11) . ?
O4 C58 1.461(10) . ?
O5 N21 1.255(10) . ?
O6 N21 1.246(10) . ?
O7 N21 1.247(11) . ?
N1 C2 1.350(12) . ?
N1 N2 1.365(12) . ?
N1 B1 1.545(15) . ?
N2 C4 1.339(13) . ?
N3 C7 1.332(13) . ?
N3 N4 1.354(11) . ?
N3 B1 1.513(17) . ?
N4 C9 1.371(12) . ?
N5 C12 1.364(12) . ?
N5 N6 1.370(11) . ?
N5 B1 1.524(15) . ?
N6 C14 1.359(11) . ?
N7 C16 1.139(15) . ?
N8 C17 1.138(13) . ?
N9 C18 1.124(11) . ?
N19 C43 1.270(12) . ?
N19 C44 1.507(11) . ?
N20 C50 1.256(12) . ?
N20 C49 1.462(11) . ?
C1 C2 1.502(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.346(19) . ?
C3 C4 1.45(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.50(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.538(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.381(16) . ?
C8 C9 1.333(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.484(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.490(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.398(17) . ?
C13 C14 1.410(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.460(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C37 C38 1.403(13) . ?
C37 C42 1.432(12) . ?
C38 C39 1.400(13) . ?
C39 C40 1.412(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.337(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.463(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.518(12) . ?
C44 C49 1.524(14) . ?
C44 H44 0.9800 . ?
C45 C46 1.589(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.551(19) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.573(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.500(14) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49 0.9800 . ?
C50 C51 1.460(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.400(13) . ?
C51 C56 1.411(12) . ?
C52 C53 1.327(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.397(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.371(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
B1 H1 1.3316 . ?
B1 H1 1.3316 . ?
Fe2 C35 1.892(11) . ?
Fe2 C34 1.921(11) . ?
Fe2 C36 1.953(13) . ?
Fe2 N10 1.980(8) . ?
Fe2 N12 2.006(8) . ?
Fe2 N14 2.011(8) . ?
N10 C20 1.354(11) . ?
N10 N11 1.390(11) . ?
N11 C22 1.346(12) . ?
N11 B2 1.535(14) . ?
N12 C25 1.350(13) . ?
N12 N13 1.362(12) . ?
N13 C27 1.348(12) . ?
N13 B2 1.529(15) . ?
N14 N15 1.336(12) . ?
N14 C30 1.367(12) . ?
N15 C32 1.336(13) . ?
N15 B2 1.539(14) . ?
N16 C34 1.144(13) . ?
N17 C35 1.185(15) . ?
N18 C36 1.120(14) . ?
C19 C20 1.528(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.401(16) . ?
C21 C22 1.313(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.451(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.440(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.394(16) . ?
C26 C27 1.352(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.539(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.499(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.378(18) . ?
C31 C32 1.334(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.511(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
B2 H2 1.1081 . ?

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 Gd1 O3 65.56(19) . . ?
O2 Gd1 O2W 76.8(2) . . ?
O3 Gd1 O2W 73.7(2) . . ?
O2 Gd1 O3W 136.6(2) . . ?
O3 Gd1 O3W 126.8(2) . . ?
O2W Gd1 O3W 70.1(2) . . ?
O2 Gd1 O1W 72.7(2) . . ?
O3 Gd1 O1W 78.8(2) . . ?
O2W Gd1 O1W 145.3(2) . . ?
O3W Gd1 O1W 144.7(2) . . ?
O2 Gd1 O5 144.2(2) . . ?
O3 Gd1 O5 114.4(2) . . ?
O2W Gd1 O5 138.9(2) . . ?
O3W Gd1 O5 74.5(2) . . ?
O1W Gd1 O5 72.3(2) . . ?
O2 Gd1 O6 112.2(2) . . ?
O3 Gd1 O6 153.3(2) . . ?
O2W Gd1 O6 132.8(2) . . ?
O3W Gd1 O6 74.4(2) . . ?
O1W Gd1 O6 75.4(2) . . ?
O5 Gd1 O6 50.5(2) . . ?
O2 Gd1 O1 62.21(19) . . ?
O3 Gd1 O1 123.8(2) . . ?
O2W Gd1 O1 75.7(2) . . ?
O3W Gd1 O1 82.7(2) . . ?
O1W Gd1 O1 103.6(2) . . ?
O5 Gd1 O1 119.7(2) . . ?
O6 Gd1 O1 69.9(2) . . ?
O2 Gd1 O4 126.38(19) . . ?
O3 Gd1 O4 60.98(18) . . ?
O2W Gd1 O4 84.8(2) . . ?
O3W Gd1 O4 78.0(2) . . ?
O1W Gd1 O4 100.1(2) . . ?
O5 Gd1 O4 68.0(2) . . ?
O6 Gd1 O4 117.0(2) . . ?
O1 Gd1 O4 156.3(2) . . ?
O2 Gd1 Cu1 32.90(14) . . ?
O3 Gd1 Cu1 32.74(13) . . ?
O2W Gd1 Cu1 70.69(13) . . ?
O3W Gd1 Cu1 140.41(17) . . ?
O1W Gd1 Cu1 74.67(15) . . ?
O5 Gd1 Cu1 138.06(18) . . ?
O6 Gd1 Cu1 140.31(16) . . ?
O1 Gd1 Cu1 92.61(14) . . ?
O4 Gd1 Cu1 93.49(12) . . ?
O2 Gd1 H1WB 53.6 . . ?
O3 Gd1 H1WB 69.8 . . ?
O2W Gd1 H1WB 126.9 . . ?
O3W Gd1 H1WB 161.5 . . ?
O1W Gd1 H1WB 19.3 . . ?
O5 Gd1 H1WB 91.6 . . ?
O6 Gd1 H1WB 87.4 . . ?
O1 Gd1 H1WB 94.1 . . ?
O4 Gd1 H1WB 108.5 . . ?
Cu1 Gd1 H1WB 57.7 . . ?
O2 Gd1 H3WB 145.2 . . ?
O3 Gd1 H3WB 109.8 . . ?
O2W Gd1 H3WB 69.2 . . ?
O3W Gd1 H3WB 19.7 . . ?
O1W Gd1 H3WB 141.9 . . ?
O5 Gd1 H3WB 70.4 . . ?
O6 Gd1 H3WB 87.0 . . ?
O1 Gd1 H3WB 101.4 . . ?
O4 Gd1 H3WB 58.3 . . ?
Cu1 Gd1 H3WB 132.2 . . ?
H1WB Gd1 H3WB 160.5 . . ?
O3 Cu1 N20 95.6(3) . . ?
O3 Cu1 O2 83.8(2) . . ?
N20 Cu1 O2 177.9(3) . . ?
O3 Cu1 N19 169.7(3) . . ?
N20 Cu1 N19 87.0(3) . . ?
O2 Cu1 N19 93.2(3) . . ?
O3 Cu1 Gd1 42.04(17) . . ?
N20 Cu1 Gd1 137.6(2) . . ?
O2 Cu1 Gd1 41.88(16) . . ?
N19 Cu1 Gd1 134.8(2) . . ?
C17 Fe1 C18 85.2(4) . . ?
C17 Fe1 C16 92.4(5) . . ?
C18 Fe1 C16 85.8(4) . . ?
C17 Fe1 N6 177.8(5) . . ?
C18 Fe1 N6 93.5(3) . . ?
C16 Fe1 N6 89.3(4) . . ?
C17 Fe1 N4 90.3(5) . . ?
C18 Fe1 N4 95.8(3) . . ?
C16 Fe1 N4 176.9(4) . . ?
N6 Fe1 N4 88.0(3) . . ?
C17 Fe1 N2 91.4(4) . . ?
C18 Fe1 N2 174.3(4) . . ?
C16 Fe1 N2 89.8(4) . . ?
N6 Fe1 N2 90.0(3) . . ?
N4 Fe1 N2 88.7(3) . . ?
C38 O1 C57 117.8(7) . . ?
C38 O1 Gd1 118.7(5) . . ?
C57 O1 Gd1 122.2(6) . . ?
Gd1 O1W H1WA 163.3 . . ?
Gd1 O1W H1WB 88.9 . . ?
H1WA O1W H1WB 107.7 . . ?
C37 O2 Cu1 119.4(6) . . ?
C37 O2 Gd1 127.1(5) . . ?
Cu1 O2 Gd1 105.2(2) . . ?
Gd1 O2W H2WA 131.2 . . ?
Gd1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 107.7 . . ?
C56 O3 Cu1 125.2(5) . . ?
C56 O3 Gd1 128.9(5) . . ?
Cu1 O3 Gd1 105.2(2) . . ?
Gd1 O3W H3WA 165.5 . . ?
Gd1 O3W H3WB 86.6 . . ?
H3WA O3W H3WB 107.7 . . ?
C55 O4 C58 117.1(7) . . ?
C55 O4 Gd1 119.3(5) . . ?
C58 O4 Gd1 123.6(5) . . ?
N21 O5 Gd1 95.7(6) . . ?
N21 O6 Gd1 95.6(5) . . ?
C2 N1 N2 110.8(9) . . ?
C2 N1 B1 131.5(10) . . ?
N2 N1 B1 117.6(7) . . ?
C4 N2 N1 107.6(9) . . ?
C4 N2 Fe1 133.7(9) . . ?
N1 N2 Fe1 118.5(6) . . ?
C7 N3 N4 108.8(9) . . ?
C7 N3 B1 132.0(10) . . ?
N4 N3 B1 119.2(8) . . ?
N3 N4 C9 107.0(8) . . ?
N3 N4 Fe1 118.0(6) . . ?
C9 N4 Fe1 135.0(7) . . ?
C12 N5 N6 109.9(9) . . ?
C12 N5 B1 130.7(9) . . ?
N6 N5 B1 119.3(7) . . ?
C14 N6 N5 108.0(8) . . ?
C14 N6 Fe1 134.6(8) . . ?
N5 N6 Fe1 117.2(5) . . ?
C43 N19 C44 125.4(8) . . ?
C43 N19 Cu1 124.3(6) . . ?
C44 N19 Cu1 109.4(5) . . ?
C50 N20 C49 124.0(8) . . ?
C50 N20 Cu1 124.6(6) . . ?
C49 N20 Cu1 111.1(6) . . ?
O7 N21 O6 122.7(9) . . ?
O7 N21 O5 119.0(9) . . ?
O6 N21 O5 118.2(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 107.4(12) . . ?
C3 C2 C1 129.5(12) . . ?
N1 C2 C1 123.0(13) . . ?
C2 C3 C4 107.2(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N2 C4 C3 106.9(11) . . ?
N2 C4 C5 125.3(12) . . ?
C3 C4 C5 127.8(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.2(10) . . ?
N3 C7 C6 122.8(11) . . ?
C8 C7 C6 129.0(11) . . ?
C9 C8 C7 107.2(10) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C8 C9 N4 108.9(10) . . ?
C8 C9 C10 127.2(10) . . ?
N4 C9 C10 123.8(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.0(11) . . ?
N5 C12 C11 121.9(11) . . ?
C13 C12 C11 131.1(11) . . ?
C12 C13 C14 106.9(9) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N6 C14 C13 108.2(10) . . ?
N6 C14 C15 125.8(12) . . ?
C13 C14 C15 126.1(11) . . ?
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 . . ?
N7 C16 Fe1 179.6(12) . . ?
N8 C17 Fe1 179.6(13) . . ?
N9 C18 Fe1 176.9(9) . . ?
O2 C37 C38 116.7(8) . . ?
O2 C37 C42 125.6(8) . . ?
C38 C37 C42 117.7(8) . . ?
O1 C38 C39 125.5(9) . . ?
O1 C38 C37 114.5(8) . . ?
C39 C38 C37 119.9(9) . . ?
C38 C39 C40 119.6(10) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.1(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 122.0(10) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 120.5(9) . . ?
C41 C42 C43 118.4(9) . . ?
C37 C42 C43 121.1(8) . . ?
N19 C43 C42 125.0(8) . . ?
N19 C43 H43 117.5 . . ?
C42 C43 H43 117.5 . . ?
N19 C44 C45 115.4(8) . . ?
N19 C44 C49 106.5(7) . . ?
C45 C44 C49 114.3(8) . . ?
N19 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C49 C44 H44 106.7 . . ?
C44 C45 C46 107.0(8) . . ?
C44 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
C44 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C47 C46 C45 111.2(9) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 107.6(10) . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C47 110.4(9) . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N20 C49 C48 116.1(8) . . ?
N20 C49 C44 108.2(7) . . ?
C48 C49 C44 111.1(8) . . ?
N20 C49 H49 107.0 . . ?
C48 C49 H49 107.0 . . ?
C44 C49 H49 107.0 . . ?
N20 C50 C51 126.8(9) . . ?
N20 C50 H50 116.6 . . ?
C51 C50 H50 116.6 . . ?
C52 C51 C56 117.9(8) . . ?
C52 C51 C50 118.8(8) . . ?
C56 C51 C50 123.3(8) . . ?
C53 C52 C51 121.5(9) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 121.3(9) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 118.0(8) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C56 C55 C54 122.0(8) . . ?
C56 C55 O4 113.7(7) . . ?
C54 C55 O4 124.1(8) . . ?
O3 C56 C55 117.0(8) . . ?
O3 C56 C51 124.0(7) . . ?
C55 C56 C51 119.0(8) . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H1 B1 N3 108.9 . . ?
H1 B1 N5 102.5 . . ?
N3 B1 N5 109.0(8) . . ?
H1 B1 N1 120.1 . . ?
N3 B1 N1 109.0(8) . . ?
N5 B1 N1 106.8(11) . . ?
H1 B1 H1 0.0 . . ?
N3 B1 H1 108.9 . . ?
N5 B1 H1 102.5 . . ?
N1 B1 H1 120.1 . . ?
C35 Fe2 C34 86.0(5) . . ?
C35 Fe2 C36 84.5(5) . . ?
C34 Fe2 C36 87.0(5) . . ?
C35 Fe2 N10 92.3(4) . . ?
C34 Fe2 N10 90.9(4) . . ?
C36 Fe2 N10 176.3(4) . . ?
C35 Fe2 N12 93.6(4) . . ?
C34 Fe2 N12 179.6(5) . . ?
C36 Fe2 N12 92.8(4) . . ?
N10 Fe2 N12 89.3(3) . . ?
C35 Fe2 N14 177.6(4) . . ?
C34 Fe2 N14 92.2(4) . . ?
C36 Fe2 N14 93.8(4) . . ?
N10 Fe2 N14 89.3(3) . . ?
N12 Fe2 N14 88.2(3) . . ?
C20 N10 N11 105.1(8) . . ?
C20 N10 Fe2 136.2(7) . . ?
N11 N10 Fe2 118.7(5) . . ?
C22 N11 N10 110.7(8) . . ?
C22 N11 B2 132.7(9) . . ?
N10 N11 B2 116.6(8) . . ?
C25 N12 N13 107.3(9) . . ?
C25 N12 Fe2 134.2(8) . . ?
N13 N12 Fe2 118.5(6) . . ?
C27 N13 N12 109.1(9) . . ?
C27 N13 B2 133.5(10) . . ?
N12 N13 B2 117.3(8) . . ?
N15 N14 C30 107.3(8) . . ?
N15 N14 Fe2 119.0(6) . . ?
C30 N14 Fe2 133.6(8) . . ?
C32 N15 N14 111.3(9) . . ?
C32 N15 B2 131.1(10) . . ?
N14 N15 B2 117.6(8) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 C21 107.5(10) . . ?
N10 C20 C19 124.5(9) . . ?
C21 C20 C19 127.9(9) . . ?
C22 C21 C20 109.6(9) . . ?
C22 C21 H21 125.2 . . ?
C20 C21 H21 125.2 . . ?
C21 C22 N11 107.1(10) . . ?
C21 C22 C23 129.1(10) . . ?
N11 C22 C23 123.8(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C25 C26 108.2(11) . . ?
N12 C25 C24 126.4(11) . . ?
C26 C25 C24 125.3(11) . . ?
C27 C26 C25 106.9(9) . . ?
C27 C26 H26 126.6 . . ?
C25 C26 H26 126.6 . . ?
N13 C27 C26 108.4(10) . . ?
N13 C27 C28 120.1(11) . . ?
C26 C27 C28 131.5(10) . . ?
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 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 C31 105.2(11) . . ?
N14 C30 C29 126.0(11) . . ?
C31 C30 C29 128.8(11) . . ?
C32 C31 C30 110.6(10) . . ?
C32 C31 H31 124.7 . . ?
C30 C31 H31 124.7 . . ?
C31 C32 N15 105.6(12) . . ?
C31 C32 C33 130.1(11) . . ?
N15 C32 C33 124.3(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N16 C34 Fe2 177.5(9) . . ?
N17 C35 Fe2 175.0(11) . . ?
N18 C36 Fe2 175.8(12) . . ?
N13 B2 N11 109.3(9) . . ?
N13 B2 N15 108.7(8) . . ?
N11 B2 N15 109.2(8) . . ?
N13 B2 H2 118.5 . . ?
N11 B2 H2 100.2 . . ?
N15 B2 H2 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 -2.2(12) . . . . ?
B1 N1 N2 C4 -178.9(10) . . . . ?
C2 N1 N2 Fe1 173.4(7) . . . . ?
B1 N1 N2 Fe1 -3.4(12) . . . . ?
C7 N3 N4 C9 0.8(10) . . . . ?
B1 N3 N4 C9 178.8(7) . . . . ?
C7 N3 N4 Fe1 180.0(6) . . . . ?
B1 N3 N4 Fe1 -2.0(9) . . . . ?
C12 N5 N6 C14 1.6(11) . . . . ?
B1 N5 N6 C14 179.6(9) . . . . ?
C12 N5 N6 Fe1 -174.0(6) . . . . ?
B1 N5 N6 Fe1 4.0(11) . . . . ?
Gd1 O6 N21 O7 -177.9(10) . . . . ?
Gd1 O6 N21 O5 -0.3(10) . . . . ?
Gd1 O5 N21 O7 178.0(9) . . . . ?
Gd1 O5 N21 O6 0.3(10) . . . . ?
N2 N1 C2 C3 2.6(13) . . . . ?
B1 N1 C2 C3 178.8(12) . . . . ?
N2 N1 C2 C1 -174.7(10) . . . . ?
B1 N1 C2 C1 1.5(19) . . . . ?
N1 C2 C3 C4 -2.0(14) . . . . ?
C1 C2 C3 C4 175.1(12) . . . . ?
N1 N2 C4 C3 0.8(12) . . . . ?
Fe1 N2 C4 C3 -173.7(9) . . . . ?
N1 N2 C4 C5 -178.5(14) . . . . ?
Fe1 N2 C4 C5 7(2) . . . . ?
C2 C3 C4 N2 0.7(15) . . . . ?
C2 C3 C4 C5 -180.0(15) . . . . ?
N4 N3 C7 C8 -1.3(11) . . . . ?
B1 N3 C7 C8 -179.0(9) . . . . ?
N4 N3 C7 C6 177.8(9) . . . . ?
B1 N3 C7 C6 0.1(16) . . . . ?
N3 C7 C8 C9 1.3(12) . . . . ?
C6 C7 C8 C9 -177.8(10) . . . . ?
C7 C8 C9 N4 -0.8(12) . . . . ?
C7 C8 C9 C10 176.4(11) . . . . ?
N3 N4 C9 C8 0.0(10) . . . . ?
Fe1 N4 C9 C8 -178.9(7) . . . . ?
N3 N4 C9 C10 -177.3(10) . . . . ?
Fe1 N4 C9 C10 3.8(15) . . . . ?
N6 N5 C12 C13 -0.8(11) . . . . ?
B1 N5 C12 C13 -178.4(11) . . . . ?
N6 N5 C12 C11 -179.4(10) . . . . ?
B1 N5 C12 C11 2.9(18) . . . . ?
N5 C12 C13 C14 -0.3(12) . . . . ?
C11 C12 C13 C14 178.2(13) . . . . ?
N5 N6 C14 C13 -1.8(12) . . . . ?
Fe1 N6 C14 C13 172.7(8) . . . . ?
N5 N6 C14 C15 179.0(12) . . . . ?
Fe1 N6 C14 C15 -6.6(18) . . . . ?
C12 C13 C14 N6 1.3(13) . . . . ?
C12 C13 C14 C15 -179.5(13) . . . . ?
Cu1 O2 C37 C38 -151.8(7) . . . . ?
Gd1 O2 C37 C38 -8.1(13) . . . . ?
Cu1 O2 C37 C42 28.2(13) . . . . ?
Gd1 O2 C37 C42 171.9(7) . . . . ?
C57 O1 C38 C39 -4.3(15) . . . . ?
Gd1 O1 C38 C39 -171.9(8) . . . . ?
C57 O1 C38 C37 173.1(9) . . . . ?
Gd1 O1 C38 C37 5.5(11) . . . . ?
O2 C37 C38 O1 0.8(13) . . . . ?
C42 C37 C38 O1 -179.2(9) . . . . ?
O2 C37 C38 C39 178.4(9) . . . . ?
C42 C37 C38 C39 -1.6(15) . . . . ?
O1 C38 C39 C40 -178.2(10) . . . . ?
C37 C38 C39 C40 4.6(16) . . . . ?
C38 C39 C40 C41 -3.7(17) . . . . ?
C39 C40 C41 C42 -0.3(18) . . . . ?
C40 C41 C42 C37 3.3(17) . . . . ?
C40 C41 C42 C43 -178.1(11) . . . . ?
O2 C37 C42 C41 177.7(10) . . . . ?
C38 C37 C42 C41 -2.3(15) . . . . ?
O2 C37 C42 C43 -0.9(16) . . . . ?
C38 C37 C42 C43 179.1(10) . . . . ?
C44 N19 C43 C42 -178.5(9) . . . . ?
Cu1 N19 C43 C42 -10.4(17) . . . . ?
C41 C42 C43 N19 171.9(12) . . . . ?
C37 C42 C43 N19 -9.5(17) . . . . ?
C43 N19 C44 C45 4.4(16) . . . . ?
Cu1 N19 C44 C45 -165.2(8) . . . . ?
C43 N19 C44 C49 132.5(11) . . . . ?
Cu1 N19 C44 C49 -37.1(8) . . . . ?
N19 C44 C45 C46 179.4(9) . . . . ?
C49 C44 C45 C46 55.3(12) . . . . ?
C44 C45 C46 C47 -57.7(13) . . . . ?
C45 C46 C47 C48 60.3(13) . . . . ?
C46 C47 C48 C49 -59.6(14) . . . . ?
C50 N20 C49 C48 25.9(14) . . . . ?
Cu1 N20 C49 C48 -159.1(8) . . . . ?
C50 N20 C49 C44 151.5(9) . . . . ?
Cu1 N20 C49 C44 -33.5(9) . . . . ?
C47 C48 C49 N20 -178.4(9) . . . . ?
C47 C48 C49 C44 57.4(12) . . . . ?
N19 C44 C49 N20 45.4(10) . . . . ?
C45 C44 C49 N20 174.1(8) . . . . ?
N19 C44 C49 C48 173.9(8) . . . . ?
C45 C44 C49 C48 -57.4(11) . . . . ?
C49 N20 C50 C51 177.7(9) . . . . ?
Cu1 N20 C50 C51 3.3(15) . . . . ?
N20 C50 C51 C52 179.6(10) . . . . ?
N20 C50 C51 C56 -2.2(16) . . . . ?
C56 C51 C52 C53 0.2(15) . . . . ?
C50 C51 C52 C53 178.4(10) . . . . ?
C51 C52 C53 C54 -2.2(17) . . . . ?
C52 C53 C54 C55 0.5(16) . . . . ?
C53 C54 C55 C56 3.3(15) . . . . ?
C53 C54 C55 O4 178.8(9) . . . . ?
C58 O4 C55 C56 -179.3(8) . . . . ?
Gd1 O4 C55 C56 -0.6(10) . . . . ?
C58 O4 C55 C54 4.9(13) . . . . ?
Gd1 O4 C55 C54 -176.4(8) . . . . ?
Cu1 O3 C56 C55 171.3(6) . . . . ?
Gd1 O3 C56 C55 2.0(12) . . . . ?
Cu1 O3 C56 C51 -8.1(12) . . . . ?
Gd1 O3 C56 C51 -177.4(6) . . . . ?
C54 C55 C56 O3 175.2(9) . . . . ?
O4 C55 C56 O3 -0.7(12) . . . . ?
C54 C55 C56 C51 -5.3(14) . . . . ?
O4 C55 C56 C51 178.8(8) . . . . ?
C52 C51 C56 O3 -177.1(9) . . . . ?
C50 C51 C56 O3 4.7(14) . . . . ?
C52 C51 C56 C55 3.5(13) . . . . ?
C50 C51 C56 C55 -174.7(9) . . . . ?
C7 N3 B1 H1 10.0 . . . . ?
N4 N3 B1 H1 -167.5 . . . . ?
C7 N3 B1 N5 121.1(11) . . . . ?
N4 N3 B1 N5 -56.4(11) . . . . ?
C7 N3 B1 N1 -122.7(11) . . . . ?
N4 N3 B1 N1 59.8(11) . . . . ?
C12 N5 B1 H1 -11.9 . . . . ?
N6 N5 B1 H1 170.6 . . . . ?
C12 N5 B1 N3 -127.3(10) . . . . ?
N6 N5 B1 N3 55.2(12) . . . . ?
C12 N5 B1 N1 115.2(11) . . . . ?
N6 N5 B1 N1 -62.3(11) . . . . ?
C2 N1 B1 H1 1.3 . . . . ?
N2 N1 B1 H1 177.3 . . . . ?
C2 N1 B1 N3 127.9(11) . . . . ?
N2 N1 B1 N3 -56.1(12) . . . . ?
C2 N1 B1 N5 -114.5(11) . . . . ?
N2 N1 B1 N5 61.4(11) . . . . ?
C20 N10 N11 C22 0.1(10) . . . . ?
Fe2 N10 N11 C22 -179.6(6) . . . . ?
C20 N10 N11 B2 178.6(8) . . . . ?
Fe2 N10 N11 B2 -1.1(11) . . . . ?
C25 N12 N13 C27 -2.0(10) . . . . ?
Fe2 N12 N13 C27 178.4(6) . . . . ?
C25 N12 N13 B2 178.5(8) . . . . ?
Fe2 N12 N13 B2 -1.1(10) . . . . ?
C30 N14 N15 C32 3.3(11) . . . . ?
Fe2 N14 N15 C32 179.5(6) . . . . ?
C30 N14 N15 B2 -178.1(8) . . . . ?
Fe2 N14 N15 B2 -1.8(11) . . . . ?
N11 N10 C20 C21 -0.4(11) . . . . ?
Fe2 N10 C20 C21 179.2(8) . . . . ?
N11 N10 C20 C19 -179.4(10) . . . . ?
Fe2 N10 C20 C19 0.3(17) . . . . ?
N10 C20 C21 C22 0.6(13) . . . . ?
C19 C20 C21 C22 179.5(11) . . . . ?
C20 C21 C22 N11 -0.6(13) . . . . ?
C20 C21 C22 C23 -179.4(11) . . . . ?
N10 N11 C22 C21 0.3(12) . . . . ?
B2 N11 C22 C21 -178.0(10) . . . . ?
N10 N11 C22 C23 179.2(10) . . . . ?
B2 N11 C22 C23 0.9(17) . . . . ?
N13 N12 C25 C26 2.0(11) . . . . ?
Fe2 N12 C25 C26 -178.4(7) . . . . ?
N13 N12 C25 C24 180.0(11) . . . . ?
Fe2 N12 C25 C24 -0.5(18) . . . . ?
N12 C25 C26 C27 -1.4(12) . . . . ?
C24 C25 C26 C27 -179.3(12) . . . . ?
N12 N13 C27 C26 1.1(11) . . . . ?
B2 N13 C27 C26 -179.5(10) . . . . ?
N12 N13 C27 C28 -178.5(9) . . . . ?
B2 N13 C27 C28 0.9(16) . . . . ?
C25 C26 C27 N13 0.1(12) . . . . ?
C25 C26 C27 C28 179.7(11) . . . . ?
N15 N14 C30 C31 -2.1(12) . . . . ?
Fe2 N14 C30 C31 -177.5(8) . . . . ?
N15 N14 C30 C29 -179.1(11) . . . . ?
Fe2 N14 C30 C29 5.5(18) . . . . ?
N14 C30 C31 C32 0.2(14) . . . . ?
C29 C30 C31 C32 177.1(13) . . . . ?
C30 C31 C32 N15 1.7(13) . . . . ?
C30 C31 C32 C33 -179.8(12) . . . . ?
N14 N15 C32 C31 -3.1(12) . . . . ?
B2 N15 C32 C31 178.5(10) . . . . ?
N14 N15 C32 C33 178.3(10) . . . . ?
B2 N15 C32 C33 -0.1(17) . . . . ?
C27 N13 B2 N11 121.7(11) . . . . ?
N12 N13 B2 N11 -59.0(11) . . . . ?
C27 N13 B2 N15 -119.2(11) . . . . ?
N12 N13 B2 N15 60.2(11) . . . . ?
C22 N11 B2 N13 -121.5(11) . . . . ?
N10 N11 B2 N13 60.3(11) . . . . ?
C22 N11 B2 N15 119.7(11) . . . . ?
N10 N11 B2 N15 -58.5(11) . . . . ?
C32 N15 B2 N13 119.7(11) . . . . ?
N14 N15 B2 N13 -58.6(11) . . . . ?
C32 N15 B2 N11 -121.1(11) . . . . ?
N14 N15 B2 N11 60.6(11) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.105

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

data_1-RR
_database_code_depnum_ccdc_archive 'CCDC 1537062'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cu Fe2 Gd N21 O10'
_chemical_formula_weight         1579.49

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.4352(9)
_cell_length_b                   16.0651(11)
_cell_length_c                   17.6194(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.5480(10)
_cell_angle_gamma                90
_cell_volume                     3697.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5368
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.10

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.619
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19649
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.725
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13678
_reflns_number_gt                11697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.065 -0.113 0.308 274 88 ' '
2 0.065 0.387 0.692 274 88 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(11)
_chemical_absolute_configuration RR
_refine_ls_number_reflns         13678
_refine_ls_number_parameters     871
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.994
_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 1.08149(2) 0.31030(2) 0.94423(2) 0.01685(9) Uani 1 1 d D . . . .
Cu1 Cu 0.84078(7) 0.38134(5) 0.93990(6) 0.0195(2) Uani 1 1 d . . . . .
Fe1 Fe 0.56999(8) 0.35129(7) 0.67695(7) 0.0211(3) Uani 1 1 d . . . . .
O1 O 1.1394(4) 0.4486(3) 0.8915(3) 0.0212(12) Uani 1 1 d . . . . .
O2 O 0.9665(4) 0.4238(3) 0.9230(3) 0.0187(12) Uani 1 1 d . . . . .
O3 O 0.9186(4) 0.2800(3) 0.9657(3) 0.0177(12) Uani 1 1 d . . . . .
O4 O 1.0236(4) 0.1569(3) 0.9355(3) 0.0214(12) Uani 1 1 d . . . . .
O5 O 1.2615(4) 0.3489(3) 1.0124(3) 0.0257(14) Uani 1 1 d . . . . .
O6 O 1.2189(4) 0.2218(3) 1.0278(3) 0.0263(13) Uani 1 1 d . . . . .
O7 O 1.3702(5) 0.2673(4) 1.0894(4) 0.0428(17) Uani 1 1 d . . . . .
O1W O 1.0845(4) 0.3486(3) 1.0754(3) 0.0266(13) Uani 1 1 d . . . . .
H1WA H 1.1045 0.3604 1.1235 0.032 Uiso 1 1 d R U . . .
H1WB H 1.0206 0.3390 1.0659 0.032 Uiso 1 1 d DR U . . .
O2W O 0.9775(4) 0.2947(3) 0.8162(3) 0.0262(14) Uani 1 1 d . . . . .
H2WA H 0.9138 0.2853 0.8005 0.031 Uiso 1 1 d R U . . .
H2WB H 0.9997 0.3095 0.7769 0.031 Uiso 1 1 d R U . . .
O3W O 1.1862(4) 0.2617(3) 0.8625(3) 0.0253(13) Uani 1 1 d . . . . .
H3WA H 1.2026 0.2266 0.8315 0.030 Uiso 1 1 d R U . . .
H3WB H 1.2394 0.2896 0.8830 0.030 Uiso 1 1 d R U . . .
N1 N 0.4330(5) 0.3793(4) 0.6059(4) 0.0278(16) Uani 1 1 d . . . . .
N2 N 0.4170(5) 0.3558(4) 0.5295(4) 0.0248(16) Uani 1 1 d . . . . .
N3 N 0.5552(5) 0.2352(4) 0.6367(4) 0.0218(15) Uani 1 1 d . . . . .
N4 N 0.5202(5) 0.2243(4) 0.5578(4) 0.0218(15) Uani 1 1 d . . . . .
N5 N 0.6396(5) 0.3797(4) 0.5929(4) 0.0246(15) Uani 1 1 d . . . . .
N6 N 0.5946(5) 0.3542(4) 0.5179(4) 0.0223(15) Uani 1 1 d . . . . .
N7 N 0.5933(6) 0.5330(5) 0.7333(5) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.4674(5) 0.3013(6) 0.8092(4) 0.0415(19) Uani 1 1 d . . . . .
N9 N 0.7710(5) 0.3244(4) 0.8005(4) 0.0257(17) Uani 1 1 d . . . . .
N10 N 0.7658(5) 0.4833(4) 0.9165(4) 0.0193(15) Uani 1 1 d . . . . .
N11 N 0.7249(5) 0.3404(4) 0.9751(4) 0.0208(16) Uani 1 1 d . . . . .
N21 N 1.2860(5) 0.2786(4) 1.0442(4) 0.0247(17) Uani 1 1 d . . . . .
C1 C 0.3430(9) 0.4644(7) 0.6892(7) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.3369 0.4210 0.7253 0.097 Uiso 1 1 calc R U . . .
H1B H 0.2829 0.4988 0.6798 0.097 Uiso 1 1 calc R U . . .
H1C H 0.4022 0.4977 0.7108 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3540(7) 0.4262(6) 0.6130(6) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.2880(7) 0.4365(6) 0.5410(6) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.2284 0.4680 0.5296 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3289(6) 0.3896(5) 0.4881(5) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.2916(7) 0.3814(6) 0.4015(5) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.3407 0.4057 0.3763 0.076 Uiso 1 1 calc R U . . .
H5B H 0.2272 0.4097 0.3849 0.076 Uiso 1 1 calc R U . . .
H5C H 0.2830 0.3236 0.3879 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6208(7) 0.1439(6) 0.7536(6) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.6864 0.1707 0.7676 0.057 Uiso 1 1 calc R U . . .
H6B H 0.6292 0.0852 0.7633 0.057 Uiso 1 1 calc R U . . .
H6C H 0.5770 0.1665 0.7843 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5739(6) 0.1582(5) 0.6689(5) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.5475(6) 0.1003(5) 0.6105(5) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.5515 0.0429 0.6169 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5140(6) 0.1417(5) 0.5410(5) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.4806(7) 0.1063(5) 0.4597(5) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.4095 0.1185 0.4389 0.053 Uiso 1 1 calc R U . . .
H10B H 0.4905 0.0470 0.4616 0.053 Uiso 1 1 calc R U . . .
H10C H 0.5205 0.1307 0.4269 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7928(8) 0.4663(7) 0.6560(6) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.7556 0.5060 0.6793 0.072 Uiso 1 1 calc R U . . .
H11B H 0.8469 0.4940 0.6388 0.072 Uiso 1 1 calc R U . . .
H11C H 0.8215 0.4245 0.6939 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7212(6) 0.4256(5) 0.5870(5) 0.0275(19) Uani 1 1 d . . . . .
C13 C 0.7267(7) 0.4295(5) 0.5087(5) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.7761 0.4571 0.4890 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6465(6) 0.3855(5) 0.4671(5) 0.0269(19) Uani 1 1 d . . . . .
C15 C 0.6154(7) 0.3685(6) 0.3806(5) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.6016 0.3102 0.3720 0.067 Uiso 1 1 calc R U . . .
H15B H 0.6699 0.3846 0.3568 0.067 Uiso 1 1 calc R U . . .
H15C H 0.5550 0.3998 0.3578 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5837(7) 0.4643(6) 0.7135(6) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.5049(6) 0.3216(6) 0.7593(5) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.6967(6) 0.3315(4) 0.7523(5) 0.0225(19) Uani 1 1 d . . . . .
C19 C 0.9787(6) 0.4993(4) 0.8945(4) 0.0169(16) Uani 1 1 d . . . . .
C20 C 1.0752(6) 0.5167(4) 0.8786(4) 0.0150(17) Uani 1 1 d . . . . .
C21 C 1.0987(6) 0.5935(4) 0.8568(5) 0.0214(18) Uani 1 1 d . . . . .
H21 H 1.1629 0.6042 0.8475 0.026 Uiso 1 1 calc R U . . .
C22 C 1.0244(6) 0.6579(5) 0.8481(5) 0.0269(19) Uani 1 1 d . . . . .
H22 H 1.0409 0.7113 0.8350 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9300(6) 0.6419(4) 0.8588(5) 0.0208(18) Uani 1 1 d . . . . .
H23 H 0.8815 0.6843 0.8501 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9025(6) 0.5633(4) 0.8826(4) 0.0165(16) Uani 1 1 d . . . . .
C25 C 0.8000(5) 0.5509(4) 0.8924(4) 0.0163(16) Uani 1 1 d . . . . .
H25 H 0.7548 0.5953 0.8802 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6581(6) 0.4736(4) 0.9222(5) 0.0195(17) Uani 1 1 d . . . . .
H26 H 0.6203 0.4478 0.8735 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6015(6) 0.5512(5) 0.9341(5) 0.0263(19) Uani 1 1 d . . . . .
H27A H 0.5971 0.5881 0.8899 0.032 Uiso 1 1 calc R U . . .
H27B H 0.6391 0.5799 0.9805 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4947(6) 0.5311(5) 0.9430(5) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.4552 0.5072 0.8948 0.039 Uiso 1 1 calc R U . . .
H28B H 0.4611 0.5821 0.9528 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4971(6) 0.4703(5) 1.0097(5) 0.031(2) Uani 1 1 d . . . . .
H29A H 0.4276 0.4575 1.0128 0.037 Uiso 1 1 calc R U . . .
H29B H 0.5318 0.4959 1.0586 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5531(6) 0.3887(5) 0.9975(5) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.5580 0.3522 1.0420 0.039 Uiso 1 1 calc R U . . .
H30B H 0.5152 0.3600 0.9512 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6596(6) 0.4110(5) 0.9881(5) 0.0219(18) Uani 1 1 d . . . . .
H31 H 0.6952 0.4380 1.0368 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7011(6) 0.2632(5) 0.9767(5) 0.0198(19) Uani 1 1 d . . . . .
H32 H 0.6388 0.2494 0.9879 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7670(6) 0.1957(4) 0.9616(5) 0.0205(18) Uani 1 1 d . . . . .
C34 C 0.7239(6) 0.1166(5) 0.9500(5) 0.0225(18) Uani 1 1 d . . . . .
H34 H 0.6571 0.1085 0.9547 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7787(6) 0.0498(5) 0.9315(5) 0.030(2) Uani 1 1 d . . . . .
H35 H 0.7486 -0.0025 0.9229 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8800(6) 0.0616(5) 0.9258(5) 0.0226(18) Uani 1 1 d . . . . .
H36 H 0.9175 0.0170 0.9135 0.027 Uiso 1 1 calc R U . . .
C37 C 0.9241(6) 0.1393(4) 0.9383(4) 0.0208(18) Uani 1 1 d . . . . .
C38 C 0.8684(6) 0.2079(5) 0.9569(5) 0.0200(19) Uani 1 1 d . . . . .
C39 C 1.2384(6) 0.4632(5) 0.8756(5) 0.0262(19) Uani 1 1 d . . . . .
H39A H 1.2299 0.4886 0.8251 0.039 Uiso 1 1 calc R U . . .
H39B H 1.2739 0.4112 0.8763 0.039 Uiso 1 1 calc R U . . .
H39C H 1.2775 0.4995 0.9147 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0799(7) 0.0927(5) 0.9088(5) 0.025(2) Uani 1 1 d . . . . .
H40A H 1.0810 0.0441 0.9406 0.038 Uiso 1 1 calc R U . . .
H40B H 1.1488 0.1113 0.9122 0.038 Uiso 1 1 calc R U . . .
H40C H 1.0480 0.0795 0.8555 0.038 Uiso 1 1 calc R U . . .
B1 B 0.4976(6) 0.2998(6) 0.5041(5) 0.022(2) Uani 1 1 d . . . . .
H1 H 0.4694 0.2819 0.4486 0.026 Uiso 1 1 d R U . . .
Fe2 Fe 0.03463(9) 0.05946(7) 0.60261(7) 0.0194(3) Uani 1 1 d . . . . .
N12 N -0.0887(5) 0.1166(4) 0.5397(4) 0.0216(15) Uani 1 1 d . . . . .
N13 N -0.1033(5) 0.1177(4) 0.4591(4) 0.0224(15) Uani 1 1 d . . . . .
N14 N 0.0099(5) -0.0343(4) 0.5259(4) 0.0228(16) Uani 1 1 d . . . . .
N15 N -0.0149(5) -0.0159(4) 0.4497(4) 0.0221(16) Uani 1 1 d . . . . .
N16 N 0.1180(5) 0.1157(4) 0.5384(4) 0.0208(15) Uani 1 1 d . . . . .
N17 N 0.0816(5) 0.1168(4) 0.4591(4) 0.0201(15) Uani 1 1 d . . . . .
N18 N -0.0795(6) -0.0233(4) 0.7158(4) 0.0354(19) Uani 1 1 d . . . . .
N19 N 0.2215(6) -0.0224(5) 0.7125(5) 0.039(2) Uani 1 1 d . . . . .
N20 N 0.0759(6) 0.2005(4) 0.7231(4) 0.0304(18) Uani 1 1 d . . . . .
C41 C -0.1836(8) 0.1751(7) 0.6360(6) 0.045(3) Uani 1 1 d . . . . .
H41A H -0.1342 0.1433 0.6729 0.068 Uiso 1 1 calc R U . . .
H41B H -0.2513 0.1588 0.6388 0.068 Uiso 1 1 calc R U . . .
H41C H -0.1741 0.2333 0.6481 0.068 Uiso 1 1 calc R U . . .
C42 C -0.1696(6) 0.1596(5) 0.5549(5) 0.030(2) Uani 1 1 d . . . . .
C43 C -0.2335(7) 0.1838(5) 0.4849(6) 0.041(3) Uani 1 1 d . . . . .
H43 H -0.2952 0.2121 0.4790 0.049 Uiso 1 1 calc R U . . .
C44 C -0.1900(6) 0.1588(5) 0.4259(5) 0.028(2) Uani 1 1 d . . . . .
C45 C -0.2266(7) 0.1702(6) 0.3388(6) 0.044(3) Uani 1 1 d . . . . .
H45A H -0.2042 0.2234 0.3242 0.065 Uiso 1 1 calc R U . . .
H45B H -0.3000 0.1677 0.3244 0.065 Uiso 1 1 calc R U . . .
H45C H -0.1987 0.1269 0.3124 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0370(7) -0.1644(5) 0.6074(5) 0.043(3) Uani 1 1 d . . . . .
H46A H 0.1078 -0.1553 0.6321 0.065 Uiso 1 1 calc R U . . .
H46B H 0.0252 -0.2228 0.5978 0.065 Uiso 1 1 calc R U . . .
H46C H -0.0050 -0.1448 0.6409 0.065 Uiso 1 1 calc R U . . .
C47 C 0.0111(6) -0.1192(5) 0.5335(6) 0.031(2) Uani 1 1 d . . . . .
C48 C -0.0170(6) -0.1520(5) 0.4584(5) 0.033(2) Uani 1 1 d . . . . .
H48 H -0.0237 -0.2082 0.4454 0.039 Uiso 1 1 calc R U . . .
C49 C -0.0329(6) -0.0869(5) 0.4074(5) 0.028(2) Uani 1 1 d . . . . .
C50 C -0.0652(8) -0.0866(6) 0.3191(6) 0.046(3) Uani 1 1 d . . . . .
H50A H -0.1111 -0.0409 0.3021 0.068 Uiso 1 1 calc R U . . .
H50B H -0.0993 -0.1379 0.3013 0.068 Uiso 1 1 calc R U . . .
H50C H -0.0059 -0.0807 0.2980 0.068 Uiso 1 1 calc R U . . .
C51 C 0.2752(7) 0.1735(6) 0.6345(5) 0.036(2) Uani 1 1 d . . . . .
H51A H 0.2855 0.2322 0.6432 0.055 Uiso 1 1 calc R U . . .
H51B H 0.3402 0.1466 0.6396 0.055 Uiso 1 1 calc R U . . .
H51C H 0.2414 0.1510 0.6724 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2097(6) 0.1588(5) 0.5534(5) 0.0248(19) Uani 1 1 d . . . . .
C53 C 0.2269(7) 0.1852(5) 0.4838(5) 0.031(2) Uani 1 1 d . . . . .
H53 H 0.2834 0.2154 0.4772 0.037 Uiso 1 1 calc R U . . .
C54 C 0.1466(6) 0.1595(5) 0.4254(5) 0.029(2) Uani 1 1 d . . . . .
C55 C 0.1271(7) 0.1724(6) 0.3393(5) 0.042(2) Uani 1 1 d . . . . .
H55A H 0.0563 0.1618 0.3158 0.063 Uiso 1 1 calc R U . . .
H55B H 0.1690 0.1348 0.3179 0.063 Uiso 1 1 calc R U . . .
H55C H 0.1437 0.2287 0.3288 0.063 Uiso 1 1 calc R U . . .
C56 C -0.0410(6) 0.0075(5) 0.6714(5) 0.0240(19) Uani 1 1 d . . . . .
C57 C 0.1531(7) 0.0071(5) 0.6694(5) 0.0269(19) Uani 1 1 d . . . . .
C58 C 0.0588(6) 0.1480(5) 0.6769(5) 0.0224(18) Uani 1 1 d . . . . .
B2 B -0.0234(8) 0.0760(6) 0.4227(7) 0.028(3) Uani 1 1 d . . . . .
H2 H -0.0428 0.0861 0.3646 0.034 Uiso 1 1 d 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
Gd1 O3 2.357(5) . ?
Gd1 O2 2.363(4) . ?
Gd1 O3W 2.368(5) . ?
Gd1 O2W 2.372(5) . ?
Gd1 O1W 2.382(5) . ?
Gd1 O5 2.513(5) . ?
Gd1 O6 2.515(5) . ?
Gd1 O4 2.578(5) . ?
Gd1 O1 2.597(5) . ?
Gd1 Cu1 3.4135(10) . ?
Gd1 H1WB 2.5109 . ?
Cu1 O2 1.908(5) . ?
Cu1 N10 1.917(6) . ?
Cu1 N11 1.923(7) . ?
Cu1 O3 1.930(5) . ?
Fe1 C16 1.921(10) . ?
Fe1 C17 1.921(9) . ?
Fe1 C18 1.924(8) . ?
Fe1 N5 1.982(7) . ?
Fe1 N3 1.989(7) . ?
Fe1 N1 2.019(6) . ?
O1 C20 1.378(8) . ?
O1 C39 1.441(9) . ?
O2 C19 1.337(8) . ?
O3 C38 1.332(9) . ?
O4 C37 1.378(9) . ?
O4 C40 1.423(9) . ?
O5 N21 1.270(7) . ?
O6 N21 1.268(8) . ?
O7 N21 1.234(8) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
N1 C2 1.332(10) . ?
N1 N2 1.366(9) . ?
N2 C4 1.350(9) . ?
N2 B1 1.552(11) . ?
N3 C7 1.358(10) . ?
N3 N4 1.371(8) . ?
N4 C9 1.358(9) . ?
N4 B1 1.525(11) . ?
N5 C12 1.345(9) . ?
N5 N6 1.380(8) . ?
N6 C14 1.354(10) . ?
N6 B1 1.540(11) . ?
N7 C16 1.154(11) . ?
N8 C17 1.157(10) . ?
N9 C18 1.155(9) . ?
N10 C25 1.289(9) . ?
N10 C26 1.482(9) . ?
N11 C32 1.282(9) . ?
N11 C31 1.484(9) . ?
C1 C2 1.515(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.377(13) . ?
C3 C4 1.406(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.495(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.496(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.370(11) . ?
C8 C9 1.374(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.508(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.511(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.401(12) . ?
C13 C14 1.352(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.509(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 C20 1.418(11) . ?
C19 C24 1.432(10) . ?
C20 C21 1.352(10) . ?
C21 C22 1.420(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.349(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.440(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.501(10) . ?
C26 C31 1.533(10) . ?
C26 H26 0.9800 . ?
C27 C28 1.515(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.522(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.552(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.521(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C32 C33 1.463(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(10) . ?
C33 C38 1.398(11) . ?
C34 C35 1.383(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.402(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
B1 H1 1.0050 . ?
Fe2 C58 1.909(8) . ?
Fe2 C57 1.936(9) . ?
Fe2 C56 1.943(9) . ?
Fe2 N16 1.986(7) . ?
Fe2 N12 1.990(6) . ?
Fe2 N14 1.999(6) . ?
N12 C42 1.365(10) . ?
N12 N13 1.388(9) . ?
N13 C44 1.347(9) . ?
N13 B2 1.528(12) . ?
N14 N15 1.337(9) . ?
N14 C47 1.371(10) . ?
N15 C49 1.354(9) . ?
N15 B2 1.548(12) . ?
N16 N17 1.368(8) . ?
N16 C52 1.384(10) . ?
N17 C54 1.352(10) . ?
N17 B2 1.551(11) . ?
N18 C56 1.148(10) . ?
N19 C57 1.148(10) . ?
N20 C58 1.156(10) . ?
C41 C42 1.505(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.384(12) . ?
C43 C44 1.367(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.509(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.459(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.392(11) . ?
C48 C49 1.362(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.514(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.511(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.368(11) . ?
C53 C54 1.369(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.493(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
B2 H2 1.0070 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O2 65.62(16) . . ?
O3 Gd1 O3W 137.33(17) . . ?
O2 Gd1 O3W 128.15(18) . . ?
O3 Gd1 O2W 76.62(17) . . ?
O2 Gd1 O2W 73.32(18) . . ?
O3W Gd1 O2W 71.85(17) . . ?
O3 Gd1 O1W 72.74(17) . . ?
O2 Gd1 O1W 79.42(18) . . ?
O3W Gd1 O1W 142.85(18) . . ?
O2W Gd1 O1W 145.29(17) . . ?
O3 Gd1 O5 143.11(18) . . ?
O2 Gd1 O5 113.93(18) . . ?
O3W Gd1 O5 74.34(18) . . ?
O2W Gd1 O5 140.11(18) . . ?
O1W Gd1 O5 71.13(19) . . ?
O3 Gd1 O6 111.80(17) . . ?
O2 Gd1 O6 153.16(18) . . ?
O3W Gd1 O6 73.17(18) . . ?
O2W Gd1 O6 133.26(18) . . ?
O1W Gd1 O6 74.61(18) . . ?
O5 Gd1 O6 50.76(18) . . ?
O3 Gd1 O4 62.22(16) . . ?
O2 Gd1 O4 123.46(17) . . ?
O3W Gd1 O4 82.08(18) . . ?
O2W Gd1 O4 74.95(17) . . ?
O1W Gd1 O4 103.95(17) . . ?
O5 Gd1 O4 120.50(17) . . ?
O6 Gd1 O4 70.39(16) . . ?
O3 Gd1 O1 126.95(15) . . ?
O2 Gd1 O1 61.49(16) . . ?
O3W Gd1 O1 78.13(17) . . ?
O2W Gd1 O1 84.78(17) . . ?
O1W Gd1 O1 100.82(17) . . ?
O5 Gd1 O1 67.94(17) . . ?
O6 Gd1 O1 116.92(16) . . ?
O4 Gd1 O1 155.24(16) . . ?
O3 Gd1 Cu1 33.09(11) . . ?
O2 Gd1 Cu1 32.58(12) . . ?
O3W Gd1 Cu1 142.29(13) . . ?
O2W Gd1 Cu1 70.73(12) . . ?
O1W Gd1 Cu1 74.71(13) . . ?
O5 Gd1 Cu1 136.78(13) . . ?
O6 Gd1 Cu1 139.81(13) . . ?
O4 Gd1 Cu1 92.71(12) . . ?
O1 Gd1 Cu1 93.88(11) . . ?
O3 Gd1 H1WB 53.2 . . ?
O2 Gd1 H1WB 70.2 . . ?
O3W Gd1 H1WB 159.8 . . ?
O2W Gd1 H1WB 126.5 . . ?
O1W Gd1 H1WB 19.8 . . ?
O5 Gd1 H1WB 90.9 . . ?
O6 Gd1 H1WB 86.9 . . ?
O4 Gd1 H1WB 94.2 . . ?
O1 Gd1 H1WB 109.5 . . ?
Cu1 Gd1 H1WB 57.4 . . ?
O2 Cu1 N10 95.8(2) . . ?
O2 Cu1 N11 170.4(3) . . ?
N10 Cu1 N11 86.4(3) . . ?
O2 Cu1 O3 83.5(2) . . ?
N10 Cu1 O3 178.5(3) . . ?
N11 Cu1 O3 94.1(2) . . ?
O2 Cu1 Gd1 41.81(13) . . ?
N10 Cu1 Gd1 137.6(2) . . ?
N11 Cu1 Gd1 135.49(19) . . ?
O3 Cu1 Gd1 41.80(15) . . ?
C16 Fe1 C17 90.4(4) . . ?
C16 Fe1 C18 85.7(3) . . ?
C17 Fe1 C18 85.6(3) . . ?
C16 Fe1 N5 90.4(3) . . ?
C17 Fe1 N5 178.6(3) . . ?
C18 Fe1 N5 93.3(3) . . ?
C16 Fe1 N3 178.7(3) . . ?
C17 Fe1 N3 90.7(3) . . ?
C18 Fe1 N3 95.1(3) . . ?
N5 Fe1 N3 88.6(3) . . ?
C16 Fe1 N1 89.9(3) . . ?
C17 Fe1 N1 90.8(3) . . ?
C18 Fe1 N1 174.3(3) . . ?
N5 Fe1 N1 90.4(3) . . ?
N3 Fe1 N1 89.3(3) . . ?
C20 O1 C39 114.2(6) . . ?
C20 O1 Gd1 120.6(4) . . ?
C39 O1 Gd1 125.2(4) . . ?
C19 O2 Cu1 125.0(4) . . ?
C19 O2 Gd1 128.8(4) . . ?
Cu1 O2 Gd1 105.6(2) . . ?
C38 O3 Cu1 118.3(5) . . ?
C38 O3 Gd1 128.7(5) . . ?
Cu1 O3 Gd1 105.1(2) . . ?
C37 O4 C40 117.3(6) . . ?
C37 O4 Gd1 118.4(4) . . ?
C40 O4 Gd1 122.4(5) . . ?
N21 O5 Gd1 96.5(4) . . ?
N21 O6 Gd1 96.4(4) . . ?
Gd1 O1W H1WA 163.0 . . ?
Gd1 O1W H1WB 88.7 . . ?
H1WA O1W H1WB 107.7 . . ?
Gd1 O2W H2WA 130.7 . . ?
Gd1 O2W H2WB 120.3 . . ?
H2WA O2W H2WB 107.7 . . ?
Gd1 O3W H3WA 153.0 . . ?
Gd1 O3W H3WB 97.3 . . ?
H3WA O3W H3WB 107.7 . . ?
C2 N1 N2 107.7(7) . . ?
C2 N1 Fe1 134.3(6) . . ?
N2 N1 Fe1 117.3(5) . . ?
C4 N2 N1 109.7(7) . . ?
C4 N2 B1 131.3(7) . . ?
N1 N2 B1 119.0(6) . . ?
C7 N3 N4 107.0(7) . . ?
C7 N3 Fe1 135.4(6) . . ?
N4 N3 Fe1 117.5(5) . . ?
C9 N4 N3 109.6(7) . . ?
C9 N4 B1 130.4(7) . . ?
N3 N4 B1 120.0(6) . . ?
C12 N5 N6 105.7(6) . . ?
C12 N5 Fe1 136.1(6) . . ?
N6 N5 Fe1 118.0(5) . . ?
C14 N6 N5 110.2(6) . . ?
C14 N6 B1 130.9(7) . . ?
N5 N6 B1 119.0(6) . . ?
C25 N10 C26 122.8(6) . . ?
C25 N10 Cu1 125.5(5) . . ?
C26 N10 Cu1 111.6(5) . . ?
C32 N11 C31 125.2(7) . . ?
C32 N11 Cu1 124.2(6) . . ?
C31 N11 Cu1 109.9(5) . . ?
O7 N21 O6 122.4(7) . . ?
O7 N21 O5 121.3(7) . . ?
O6 N21 O5 116.2(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.7(9) . . ?
N1 C2 C1 123.9(8) . . ?
C3 C2 C1 126.4(9) . . ?
C2 C3 C4 106.3(8) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 106.6(8) . . ?
N2 C4 C5 123.9(9) . . ?
C3 C4 C5 129.3(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.3(7) . . ?
N3 C7 C6 123.3(8) . . ?
C8 C7 C6 128.2(8) . . ?
C7 C8 C9 108.3(7) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N4 C9 C8 106.7(7) . . ?
N4 C9 C10 124.5(7) . . ?
C8 C9 C10 128.8(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.4(7) . . ?
N5 C12 C11 123.5(8) . . ?
C13 C12 C11 127.1(8) . . ?
C14 C13 C12 106.9(8) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
C13 C14 N6 107.7(8) . . ?
C13 C14 C15 129.7(8) . . ?
N6 C14 C15 122.5(7) . . ?
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 . . ?
N7 C16 Fe1 177.7(9) . . ?
N8 C17 Fe1 177.8(10) . . ?
N9 C18 Fe1 175.0(7) . . ?
O2 C19 C20 116.9(6) . . ?
O2 C19 C24 124.0(7) . . ?
C20 C19 C24 119.1(7) . . ?
C21 C20 O1 126.4(7) . . ?
C21 C20 C19 121.4(7) . . ?
O1 C20 C19 112.1(7) . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 122.2(7) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C19 117.3(7) . . ?
C23 C24 C25 119.0(7) . . ?
C19 C24 C25 123.6(7) . . ?
N10 C25 C24 125.5(7) . . ?
N10 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
N10 C26 C27 117.1(6) . . ?
N10 C26 C31 106.3(6) . . ?
C27 C26 C31 110.9(7) . . ?
N10 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
C31 C26 H26 107.4 . . ?
C26 C27 C28 111.1(6) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.5(7) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 111.0(7) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 108.4(7) . . ?
C31 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
N11 C31 C30 116.2(6) . . ?
N11 C31 C26 106.7(6) . . ?
C30 C31 C26 113.0(6) . . ?
N11 C31 H31 106.8 . . ?
C30 C31 H31 106.8 . . ?
C26 C31 H31 106.8 . . ?
N11 C32 C33 123.2(8) . . ?
N11 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C34 C33 C38 119.8(7) . . ?
C34 C33 C32 117.0(7) . . ?
C38 C33 C32 123.1(7) . . ?
C35 C34 C33 121.1(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.0(8) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 O4 124.4(7) . . ?
C36 C37 C38 120.9(8) . . ?
O4 C37 C38 114.7(7) . . ?
O3 C38 C33 126.2(7) . . ?
O3 C38 C37 115.1(7) . . ?
C33 C38 C37 118.7(7) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 B1 N6 108.4(6) . . ?
N4 B1 N2 109.5(6) . . ?
N6 B1 N2 104.3(7) . . ?
N4 B1 H1 110.5 . . ?
N6 B1 H1 115.4 . . ?
N2 B1 H1 108.5 . . ?
C58 Fe2 C57 85.6(3) . . ?
C58 Fe2 C56 85.5(3) . . ?
C57 Fe2 C56 84.8(3) . . ?
C58 Fe2 N16 91.3(3) . . ?
C57 Fe2 N16 92.9(3) . . ?
C56 Fe2 N16 176.3(3) . . ?
C58 Fe2 N12 91.3(3) . . ?
C57 Fe2 N12 176.5(3) . . ?
C56 Fe2 N12 93.3(3) . . ?
N16 Fe2 N12 88.8(3) . . ?
C58 Fe2 N14 179.3(3) . . ?
C57 Fe2 N14 93.8(3) . . ?
C56 Fe2 N14 94.0(3) . . ?
N16 Fe2 N14 89.1(3) . . ?
N12 Fe2 N14 89.2(3) . . ?
C42 N12 N13 105.5(6) . . ?
C42 N12 Fe2 136.1(6) . . ?
N13 N12 Fe2 118.4(5) . . ?
C44 N13 N12 110.5(7) . . ?
C44 N13 B2 130.8(8) . . ?
N12 N13 B2 118.7(6) . . ?
N15 N14 C47 108.3(7) . . ?
N15 N14 Fe2 118.4(5) . . ?
C47 N14 Fe2 133.4(6) . . ?
N14 N15 C49 109.7(6) . . ?
N14 N15 B2 120.2(7) . . ?
C49 N15 B2 130.1(7) . . ?
N17 N16 C52 106.1(6) . . ?
N17 N16 Fe2 118.2(5) . . ?
C52 N16 Fe2 135.6(6) . . ?
C54 N17 N16 110.0(6) . . ?
C54 N17 B2 130.6(7) . . ?
N16 N17 B2 119.3(7) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C42 C43 108.8(8) . . ?
N12 C42 C41 123.6(8) . . ?
C43 C42 C41 127.6(8) . . ?
C44 C43 C42 108.0(8) . . ?
C44 C43 H43 126.0 . . ?
C42 C43 H43 126.0 . . ?
N13 C44 C43 107.1(8) . . ?
N13 C44 C45 122.9(8) . . ?
C43 C44 C45 130.0(8) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N14 C47 C48 106.8(8) . . ?
N14 C47 C46 125.3(8) . . ?
C48 C47 C46 127.9(7) . . ?
C49 C48 C47 107.6(7) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
N15 C49 C48 107.7(7) . . ?
N15 C49 C50 122.3(8) . . ?
C48 C49 C50 130.1(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N16 108.3(7) . . ?
C53 C52 C51 128.1(8) . . ?
N16 C52 C51 123.6(7) . . ?
C52 C53 C54 108.1(8) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
N17 C54 C53 107.5(8) . . ?
N17 C54 C55 122.7(8) . . ?
C53 C54 C55 129.9(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N18 C56 Fe2 175.3(8) . . ?
N19 C57 Fe2 176.2(8) . . ?
N20 C58 Fe2 178.0(8) . . ?
N13 B2 N15 107.2(7) . . ?
N13 B2 N17 107.6(7) . . ?
N15 B2 N17 106.3(7) . . ?
N13 B2 H2 108.4 . . ?
N15 B2 H2 116.7 . . ?
N17 B2 H2 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 C4 1.4(9) . . . . ?
Fe1 N1 N2 C4 -171.0(5) . . . . ?
C2 N1 N2 B1 -179.7(7) . . . . ?
Fe1 N1 N2 B1 7.9(9) . . . . ?
C7 N3 N4 C9 1.8(8) . . . . ?
Fe1 N3 N4 C9 -179.4(5) . . . . ?
C7 N3 N4 B1 -176.7(7) . . . . ?
Fe1 N3 N4 B1 2.1(8) . . . . ?
C12 N5 N6 C14 -1.3(8) . . . . ?
Fe1 N5 N6 C14 174.1(5) . . . . ?
C12 N5 N6 B1 -179.9(7) . . . . ?
Fe1 N5 N6 B1 -4.5(9) . . . . ?
Gd1 O6 N21 O7 176.1(7) . . . . ?
Gd1 O6 N21 O5 -2.9(7) . . . . ?
Gd1 O5 N21 O7 -176.1(7) . . . . ?
Gd1 O5 N21 O6 2.9(7) . . . . ?
N2 N1 C2 C3 -2.3(10) . . . . ?
Fe1 N1 C2 C3 168.2(7) . . . . ?
N2 N1 C2 C1 179.9(9) . . . . ?
Fe1 N1 C2 C1 -9.6(14) . . . . ?
N1 C2 C3 C4 2.4(11) . . . . ?
C1 C2 C3 C4 -179.9(10) . . . . ?
N1 N2 C4 C3 0.1(9) . . . . ?
B1 N2 C4 C3 -178.6(8) . . . . ?
N1 N2 C4 C5 175.8(8) . . . . ?
B1 N2 C4 C5 -2.9(14) . . . . ?
C2 C3 C4 N2 -1.5(10) . . . . ?
C2 C3 C4 C5 -176.8(9) . . . . ?
N4 N3 C7 C8 -1.9(9) . . . . ?
Fe1 N3 C7 C8 179.7(6) . . . . ?
N4 N3 C7 C6 175.2(8) . . . . ?
Fe1 N3 C7 C6 -3.3(13) . . . . ?
N3 C7 C8 C9 1.3(10) . . . . ?
C6 C7 C8 C9 -175.6(9) . . . . ?
N3 N4 C9 C8 -1.0(9) . . . . ?
B1 N4 C9 C8 177.2(7) . . . . ?
N3 N4 C9 C10 -178.6(7) . . . . ?
B1 N4 C9 C10 -0.4(13) . . . . ?
C7 C8 C9 N4 -0.2(9) . . . . ?
C7 C8 C9 C10 177.3(8) . . . . ?
N6 N5 C12 C13 0.6(9) . . . . ?
Fe1 N5 C12 C13 -173.6(6) . . . . ?
N6 N5 C12 C11 179.9(8) . . . . ?
Fe1 N5 C12 C11 5.7(13) . . . . ?
N5 C12 C13 C14 0.3(10) . . . . ?
C11 C12 C13 C14 -178.9(9) . . . . ?
C12 C13 C14 N6 -1.1(9) . . . . ?
C12 C13 C14 C15 -179.5(9) . . . . ?
N5 N6 C14 C13 1.5(9) . . . . ?
B1 N6 C14 C13 179.9(8) . . . . ?
N5 N6 C14 C15 -179.9(7) . . . . ?
B1 N6 C14 C15 -1.6(13) . . . . ?
Cu1 O2 C19 C20 -173.7(5) . . . . ?
Gd1 O2 C19 C20 -3.9(9) . . . . ?
Cu1 O2 C19 C24 8.9(10) . . . . ?
Gd1 O2 C19 C24 178.7(5) . . . . ?
C39 O1 C20 C21 -3.3(11) . . . . ?
Gd1 O1 C20 C21 174.9(6) . . . . ?
C39 O1 C20 C19 179.7(6) . . . . ?
Gd1 O1 C20 C19 -2.1(8) . . . . ?
O2 C19 C20 C21 -173.6(7) . . . . ?
C24 C19 C20 C21 3.9(11) . . . . ?
O2 C19 C20 O1 3.6(9) . . . . ?
C24 C19 C20 O1 -178.9(6) . . . . ?
O1 C20 C21 C22 -178.1(7) . . . . ?
C19 C20 C21 C22 -1.3(12) . . . . ?
C20 C21 C22 C23 -2.3(12) . . . . ?
C21 C22 C23 C24 3.4(12) . . . . ?
C22 C23 C24 C19 -0.7(11) . . . . ?
C22 C23 C24 C25 -179.6(7) . . . . ?
O2 C19 C24 C23 174.5(7) . . . . ?
C20 C19 C24 C23 -2.9(10) . . . . ?
O2 C19 C24 C25 -6.6(11) . . . . ?
C20 C19 C24 C25 176.0(7) . . . . ?
C26 N10 C25 C24 -177.5(7) . . . . ?
Cu1 N10 C25 C24 -3.5(11) . . . . ?
C23 C24 C25 N10 -177.4(7) . . . . ?
C19 C24 C25 N10 3.8(12) . . . . ?
C25 N10 C26 C27 -26.7(11) . . . . ?
Cu1 N10 C26 C27 158.6(6) . . . . ?
C25 N10 C26 C31 -151.3(7) . . . . ?
Cu1 N10 C26 C31 34.0(7) . . . . ?
N10 C26 C27 C28 -177.1(7) . . . . ?
C31 C26 C27 C28 -54.8(9) . . . . ?
C26 C27 C28 C29 56.6(9) . . . . ?
C27 C28 C29 C30 -57.4(9) . . . . ?
C28 C29 C30 C31 55.9(9) . . . . ?
C32 N11 C31 C30 -5.1(12) . . . . ?
Cu1 N11 C31 C30 166.1(6) . . . . ?
C32 N11 C31 C26 -132.2(9) . . . . ?
Cu1 N11 C31 C26 39.0(7) . . . . ?
C29 C30 C31 N11 -179.5(7) . . . . ?
C29 C30 C31 C26 -55.6(9) . . . . ?
N10 C26 C31 N11 -46.5(8) . . . . ?
C27 C26 C31 N11 -174.9(6) . . . . ?
N10 C26 C31 C30 -175.5(6) . . . . ?
C27 C26 C31 C30 56.2(9) . . . . ?
C31 N11 C32 C33 178.4(7) . . . . ?
Cu1 N11 C32 C33 8.5(13) . . . . ?
N11 C32 C33 C34 -167.7(9) . . . . ?
N11 C32 C33 C38 10.9(14) . . . . ?
C38 C33 C34 C35 -1.9(12) . . . . ?
C32 C33 C34 C35 176.7(7) . . . . ?
C33 C34 C35 C36 1.2(12) . . . . ?
C34 C35 C36 C37 -0.2(12) . . . . ?
C35 C36 C37 O4 178.7(7) . . . . ?
C35 C36 C37 C38 0.0(12) . . . . ?
C40 O4 C37 C36 7.9(11) . . . . ?
Gd1 O4 C37 C36 172.6(6) . . . . ?
C40 O4 C37 C38 -173.3(7) . . . . ?
Gd1 O4 C37 C38 -8.6(8) . . . . ?
Cu1 O3 C38 C33 -27.8(10) . . . . ?
Gd1 O3 C38 C33 -171.9(6) . . . . ?
Cu1 O3 C38 C37 149.8(5) . . . . ?
Gd1 O3 C38 C37 5.6(10) . . . . ?
C34 C33 C38 O3 179.1(7) . . . . ?
C32 C33 C38 O3 0.5(13) . . . . ?
C34 C33 C38 C37 1.6(12) . . . . ?
C32 C33 C38 C37 -176.9(7) . . . . ?
C36 C37 C38 O3 -178.4(7) . . . . ?
O4 C37 C38 O3 2.8(10) . . . . ?
C36 C37 C38 C33 -0.7(12) . . . . ?
O4 C37 C38 C33 -179.5(7) . . . . ?
C9 N4 B1 N6 -122.7(8) . . . . ?
N3 N4 B1 N6 55.4(9) . . . . ?
C9 N4 B1 N2 124.1(8) . . . . ?
N3 N4 B1 N2 -57.8(9) . . . . ?
C14 N6 B1 N4 127.9(8) . . . . ?
N5 N6 B1 N4 -53.9(9) . . . . ?
C14 N6 B1 N2 -115.5(8) . . . . ?
N5 N6 B1 N2 62.7(8) . . . . ?
C4 N2 B1 N4 -130.2(8) . . . . ?
N1 N2 B1 N4 51.2(9) . . . . ?
C4 N2 B1 N6 114.0(9) . . . . ?
N1 N2 B1 N6 -64.6(8) . . . . ?
C42 N12 N13 C44 -0.6(8) . . . . ?
Fe2 N12 N13 C44 -180.0(5) . . . . ?
C42 N12 N13 B2 178.5(7) . . . . ?
Fe2 N12 N13 B2 -0.9(8) . . . . ?
C47 N14 N15 C49 1.7(9) . . . . ?
Fe2 N14 N15 C49 -177.3(5) . . . . ?
C47 N14 N15 B2 179.4(7) . . . . ?
Fe2 N14 N15 B2 0.4(9) . . . . ?
C52 N16 N17 C54 -0.7(8) . . . . ?
Fe2 N16 N17 C54 178.3(5) . . . . ?
C52 N16 N17 B2 -177.8(6) . . . . ?
Fe2 N16 N17 B2 1.2(9) . . . . ?
N13 N12 C42 C43 1.9(9) . . . . ?
Fe2 N12 C42 C43 -178.9(6) . . . . ?
N13 N12 C42 C41 -178.9(8) . . . . ?
Fe2 N12 C42 C41 0.4(13) . . . . ?
N12 C42 C43 C44 -2.5(10) . . . . ?
C41 C42 C43 C44 178.3(9) . . . . ?
N12 N13 C44 C43 -0.9(9) . . . . ?
B2 N13 C44 C43 -179.9(8) . . . . ?
N12 N13 C44 C45 -179.9(7) . . . . ?
B2 N13 C44 C45 1.1(13) . . . . ?
C42 C43 C44 N13 2.1(10) . . . . ?
C42 C43 C44 C45 -179.0(9) . . . . ?
N15 N14 C47 C48 -1.6(9) . . . . ?
Fe2 N14 C47 C48 177.3(6) . . . . ?
N15 N14 C47 C46 178.5(8) . . . . ?
Fe2 N14 C47 C46 -2.6(13) . . . . ?
N14 C47 C48 C49 0.9(9) . . . . ?
C46 C47 C48 C49 -179.3(9) . . . . ?
N14 N15 C49 C48 -1.2(9) . . . . ?
B2 N15 C49 C48 -178.6(8) . . . . ?
N14 N15 C49 C50 178.5(8) . . . . ?
B2 N15 C49 C50 1.2(13) . . . . ?
C47 C48 C49 N15 0.2(10) . . . . ?
C47 C48 C49 C50 -179.5(9) . . . . ?
N17 N16 C52 C53 0.2(8) . . . . ?
Fe2 N16 C52 C53 -178.6(6) . . . . ?
N17 N16 C52 C51 179.2(7) . . . . ?
Fe2 N16 C52 C51 0.4(12) . . . . ?
N16 C52 C53 C54 0.4(10) . . . . ?
C51 C52 C53 C54 -178.6(8) . . . . ?
N16 N17 C54 C53 0.9(9) . . . . ?
B2 N17 C54 C53 177.6(8) . . . . ?
N16 N17 C54 C55 -179.3(8) . . . . ?
B2 N17 C54 C55 -2.5(13) . . . . ?
C52 C53 C54 N17 -0.8(10) . . . . ?
C52 C53 C54 C55 179.4(9) . . . . ?
C44 N13 B2 N15 -123.7(9) . . . . ?
N12 N13 B2 N15 57.4(9) . . . . ?
C44 N13 B2 N17 122.2(9) . . . . ?
N12 N13 B2 N17 -56.6(9) . . . . ?
N14 N15 B2 N13 -57.9(9) . . . . ?
C49 N15 B2 N13 119.2(9) . . . . ?
N14 N15 B2 N17 57.0(10) . . . . ?
C49 N15 B2 N17 -125.9(9) . . . . ?
C54 N17 B2 N13 -119.5(9) . . . . ?
N16 N17 B2 N13 57.0(9) . . . . ?
C54 N17 B2 N15 125.9(9) . . . . ?
N16 N17 B2 N15 -57.6(9) . . . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.092

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

data_2-RR
_database_code_depnum_ccdc_archive 'CCDC 1537064'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cu Fe2 N21 O10 Tb'
_chemical_formula_weight         1581.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.559(7)
_cell_length_b                   16.024(9)
_cell_length_c                   17.767(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.229(9)
_cell_angle_gamma                90
_cell_volume                     3758(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8347
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.651
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22168
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.177
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14555
_reflns_number_gt                11356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.056 0.365 0.811 318 65 ' '
2 -0.111 0.865 0.189 320 65 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0218P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.012(11)
_chemical_absolute_configuration R
_refine_ls_number_reflns         14555
_refine_ls_number_parameters     871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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
Tb1 Tb 1.07159(2) 0.79359(2) 0.94219(2) 0.03104(9) Uani 1 1 d . . . . .
Cu1 Cu 0.83391(7) 0.86341(6) 0.93734(6) 0.0366(3) Uani 1 1 d . . . . .
Fe2 Fe 0.56828(8) 0.83871(7) 0.67523(7) 0.0350(3) Uani 1 1 d . . . . .
O1 O 1.1300(4) 0.9321(3) 0.8917(3) 0.0377(13) Uani 1 1 d . . . . .
O3W O 1.1730(4) 0.7479(3) 0.8605(3) 0.0461(15) Uani 1 1 d . . . . .
H3BW H 1.2209 0.7705 0.8900 0.055 Uiso 1 1 d R U . . .
H3AW H 1.1654 0.7344 0.8140 0.055 Uiso 1 1 d R U . . .
O2 O 0.9578(4) 0.9067(3) 0.9229(3) 0.0350(13) Uani 1 1 d . . . . .
O2W O 0.9700(4) 0.7799(4) 0.8149(3) 0.0455(15) Uani 1 1 d . . . . .
H2AW H 0.9107 0.7880 0.8196 0.055 Uiso 1 1 d R U . . .
H2BW H 0.9840 0.7578 0.7743 0.055 Uiso 1 1 d R U . . .
O3 O 0.9104(3) 0.7632(3) 0.9629(3) 0.0293(12) Uani 1 1 d . . . . .
O1W O 1.0714(4) 0.8319(3) 1.0704(3) 0.0470(15) Uani 1 1 d . . . . .
H1AW H 1.0134 0.8394 1.0817 0.056 Uiso 1 1 d R U . . .
H1BW H 1.1258 0.8350 1.1056 0.056 Uiso 1 1 d R U . . .
O4 O 1.0155(4) 0.6399(3) 0.9335(4) 0.0423(14) Uani 1 1 d . . . . .
O5 O 1.3562(5) 0.7482(4) 1.0796(5) 0.085(3) Uani 1 1 d . . . . .
O6 O 1.2058(4) 0.7058(3) 1.0238(3) 0.0476(15) Uani 1 1 d . . . . .
O7 O 1.2474(5) 0.8320(4) 1.0089(4) 0.0510(18) Uani 1 1 d . . . . .
N10 N 0.5513(5) 0.7236(4) 0.6331(4) 0.0358(16) Uani 1 1 d . . . . .
N11 N 0.5183(5) 0.7151(4) 0.5542(4) 0.0393(17) Uani 1 1 d . . . . .
N12 N 0.6400(5) 0.8670(4) 0.5928(4) 0.0411(17) Uani 1 1 d . . . . .
N13 N 0.5929(5) 0.8451(4) 0.5172(4) 0.0421(17) Uani 1 1 d . . . . .
N14 N 0.4351(5) 0.8686(5) 0.6064(4) 0.0442(18) Uani 1 1 d . . . . .
N15 N 0.4174(5) 0.8465(4) 0.5304(4) 0.0427(18) Uani 1 1 d . . . . .
N16 N 0.4630(6) 0.7904(8) 0.8023(5) 0.077(2) Uani 1 1 d . . . . .
N17 N 0.7653(5) 0.8065(5) 0.7961(4) 0.0467(19) Uani 1 1 d . . . . .
N18 N 0.5946(8) 1.0193(5) 0.7342(5) 0.082(3) Uani 1 1 d . . . . .
N19 N 0.7589(5) 0.9656(4) 0.9151(4) 0.0338(16) Uani 1 1 d . . . . .
N20 N 0.7193(5) 0.8219(5) 0.9716(4) 0.0429(19) Uani 1 1 d . . . . .
N21 N 1.2719(6) 0.7615(5) 1.0384(4) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.6037(9) 0.6272(6) 0.7465(6) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.5516 0.6380 0.7738 0.097 Uiso 1 1 calc R U . . .
H19B H 0.6613 0.6619 0.7670 0.097 Uiso 1 1 calc R U . . .
H19C H 0.6233 0.5696 0.7526 0.097 Uiso 1 1 calc R U . . .
C20 C 0.5645(6) 0.6461(5) 0.6626(6) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.5396(7) 0.5899(6) 0.6043(6) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.5418 0.5322 0.6096 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5106(7) 0.6332(5) 0.5359(6) 0.049(2) Uani 1 1 d . . . . .
C23 C 0.4796(8) 0.6019(7) 0.4545(6) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.4120 0.6205 0.4318 0.112 Uiso 1 1 calc R U . . .
H23B H 0.4815 0.5420 0.4546 0.112 Uiso 1 1 calc R U . . .
H23C H 0.5253 0.6231 0.4251 0.112 Uiso 1 1 calc R U . . .
C24 C 0.7959(9) 0.9461(8) 0.6539(8) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.7613 0.9804 0.6839 0.138 Uiso 1 1 calc R U . . .
H24B H 0.8450 0.9790 0.6360 0.138 Uiso 1 1 calc R U . . .
H24C H 0.8295 0.9011 0.6854 0.138 Uiso 1 1 calc R U . . .
C25 C 0.7230(7) 0.9121(6) 0.5879(7) 0.054(3) Uani 1 1 d . . . . .
C26 C 0.7284(8) 0.9180(6) 0.5118(7) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.7783 0.9455 0.4932 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6467(8) 0.8757(6) 0.4679(6) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.6156(9) 0.8631(8) 0.3844(6) 0.084(4) Uani 1 1 d . . . . .
H28A H 0.6110 0.8044 0.3734 0.126 Uiso 1 1 calc R U . . .
H28B H 0.6646 0.8880 0.3600 0.126 Uiso 1 1 calc R U . . .
H28C H 0.5507 0.8887 0.3651 0.126 Uiso 1 1 calc R U . . .
C29 C 0.3466(10) 0.9523(10) 0.6892(9) 0.126(6) Uani 1 1 d . . . . .
H29A H 0.3332 0.9084 0.7222 0.189 Uiso 1 1 calc R U . . .
H29B H 0.2918 0.9917 0.6805 0.189 Uiso 1 1 calc R U . . .
H29C H 0.4085 0.9801 0.7135 0.189 Uiso 1 1 calc R U . . .
C30 C 0.3565(7) 0.9162(6) 0.6134(7) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.2888(8) 0.9227(7) 0.5409(8) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.2273 0.9511 0.5298 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3300(7) 0.8799(6) 0.4905(6) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.2923(9) 0.8724(8) 0.4070(7) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.2299 0.9027 0.3913 0.142 Uiso 1 1 calc R U . . .
H33B H 0.2808 0.8147 0.3934 0.142 Uiso 1 1 calc R U . . .
H33C H 0.3414 0.8950 0.3812 0.142 Uiso 1 1 calc R U . . .
C34 C 0.5030(6) 0.8091(6) 0.7550(5) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.6919(6) 0.8165(4) 0.7497(5) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.5848(7) 0.9518(6) 0.7131(6) 0.049(3) Uani 1 1 d . . . . .
C37 C 0.9704(6) 0.9824(4) 0.8947(4) 0.0306(18) Uani 1 1 d . . . . .
C38 C 1.0639(7) 0.9996(5) 0.8793(5) 0.034(2) Uani 1 1 d . . . . .
C39 C 1.0872(6) 1.0767(5) 0.8551(5) 0.044(2) Uani 1 1 d . . . . .
H39 H 1.1505 1.0876 0.8453 0.052 Uiso 1 1 calc R U . . .
C40 C 1.0133(7) 1.1376(5) 0.8458(6) 0.053(2) Uani 1 1 d . . . . .
H40 H 1.0282 1.1910 0.8311 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9200(7) 1.1219(5) 0.8574(5) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.8715 1.1639 0.8485 0.052 Uiso 1 1 calc R U . . .
C42 C 0.8948(6) 1.0437(4) 0.8824(4) 0.0304(18) Uani 1 1 d . . . . .
C43 C 0.7941(6) 1.0317(5) 0.8909(5) 0.0342(19) Uani 1 1 d . . . . .
H43 H 0.7495 1.0762 0.8774 0.041 Uiso 1 1 calc R U . . .
C44 C 0.6541(6) 0.9550(5) 0.9199(5) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.6169 0.9302 0.8713 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5987(6) 1.0328(6) 0.9340(6) 0.057(3) Uani 1 1 d . . . . .
H45A H 0.5962 1.0717 0.8918 0.069 Uiso 1 1 calc R U . . .
H45B H 0.6348 1.0593 0.9814 0.069 Uiso 1 1 calc R U . . .
C46 C 0.4907(7) 1.0115(7) 0.9404(8) 0.080(4) Uani 1 1 d . . . . .
H46A H 0.4563 1.0621 0.9500 0.096 Uiso 1 1 calc R U . . .
H46B H 0.4535 0.9878 0.8919 0.096 Uiso 1 1 calc R U . . .
C47 C 0.4923(8) 0.9500(7) 1.0052(8) 0.073(3) Uani 1 1 d . . . . .
H47A H 0.4234 0.9367 1.0078 0.087 Uiso 1 1 calc R U . . .
H47B H 0.5261 0.9749 1.0541 0.087 Uiso 1 1 calc R U . . .
C48 C 0.5484(6) 0.8691(6) 0.9915(6) 0.059(3) Uani 1 1 d . . . . .
H48A H 0.5517 0.8307 1.0342 0.070 Uiso 1 1 calc R U . . .
H48B H 0.5125 0.8420 0.9443 0.070 Uiso 1 1 calc R U . . .
C49 C 0.6528(6) 0.8922(5) 0.9850(5) 0.045(2) Uani 1 1 d . . . . .
H49 H 0.6863 0.9190 1.0338 0.053 Uiso 1 1 calc R U . . .
C50 C 0.6955(7) 0.7454(6) 0.9714(5) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.6333 0.7316 0.9819 0.053 Uiso 1 1 calc R U . . .
C51 C 0.7609(6) 0.6769(5) 0.9555(5) 0.040(2) Uani 1 1 d . . . . .
C52 C 0.7200(7) 0.5983(5) 0.9451(5) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.6539 0.5894 0.9497 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7758(7) 0.5330(5) 0.9280(6) 0.055(3) Uani 1 1 d . . . . .
H53 H 0.7463 0.4805 0.9193 0.066 Uiso 1 1 calc R U . . .
C54 C 0.8735(7) 0.5436(5) 0.9233(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.9103 0.4983 0.9117 0.059 Uiso 1 1 calc R U . . .
C55 C 0.9185(6) 0.6208(5) 0.9357(5) 0.040(2) Uani 1 1 d . . . . .
C56 C 0.8611(7) 0.6886(5) 0.9525(5) 0.036(2) Uani 1 1 d . . . . .
C57 C 1.2276(6) 0.9445(5) 0.8745(5) 0.047(2) Uani 1 1 d . . . . .
H57A H 1.2188 0.9617 0.8216 0.070 Uiso 1 1 calc R U . . .
H57B H 1.2651 0.8932 0.8825 0.070 Uiso 1 1 calc R U . . .
H57C H 1.2639 0.9868 0.9080 0.070 Uiso 1 1 calc R U . . .
C58 C 1.0744(8) 0.5744(6) 0.9091(6) 0.057(3) Uani 1 1 d . . . . .
H58A H 1.0692 0.5245 0.9378 0.085 Uiso 1 1 calc R U . . .
H58B H 1.1440 0.5913 0.9183 0.085 Uiso 1 1 calc R U . . .
H58C H 1.0489 0.5638 0.8549 0.085 Uiso 1 1 calc R U . . .
B2 B 0.4979(6) 0.7940(9) 0.5041(5) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.4756 0.7754 0.4534 0.055 Uiso 1 1 d R U . . .
Fe1 Fe 0.03396(9) 0.54357(7) 0.60494(7) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.0099(6) 0.4506(4) 0.5281(5) 0.048(2) Uani 1 1 d . . . . .
N2 N -0.0166(5) 0.4704(4) 0.4510(4) 0.0427(18) Uani 1 1 d . . . . .
N3 N 0.1161(5) 0.6011(4) 0.5414(4) 0.0405(17) Uani 1 1 d . . . . .
N4 N 0.0805(5) 0.6038(4) 0.4627(4) 0.0390(17) Uani 1 1 d . . . . .
N5 N -0.0905(5) 0.5996(4) 0.5442(4) 0.0405(17) Uani 1 1 d . . . . .
N6 N -0.1024(5) 0.6029(4) 0.4649(5) 0.0430(18) Uani 1 1 d . . . . .
N7 N -0.0769(7) 0.4567(5) 0.7137(5) 0.071(2) Uani 1 1 d . . . . .
N8 N 0.2171(8) 0.4615(6) 0.7112(6) 0.082(3) Uani 1 1 d . . . . .
N9 N 0.0693(6) 0.6850(5) 0.7230(5) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.0367(9) 0.3193(5) 0.6062(6) 0.088(4) Uani 1 1 d . . . . .
H1A H 0.1010 0.3374 0.6367 0.132 Uiso 1 1 calc R U . . .
H1B H 0.0399 0.2609 0.5949 0.132 Uiso 1 1 calc R U . . .
H1C H -0.0148 0.3286 0.6344 0.132 Uiso 1 1 calc R U . . .
C2 C 0.0124(7) 0.3663(5) 0.5343(6) 0.055(3) Uani 1 1 d . . . . .
C3 C -0.0149(7) 0.3347(6) 0.4582(6) 0.068(3) Uani 1 1 d . . . . .
H3 H -0.0202 0.2787 0.4443 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0319(7) 0.4003(6) 0.4092(6) 0.054(3) Uani 1 1 d . . . . .
C5 C -0.0649(9) 0.4023(7) 0.3221(6) 0.073(3) Uani 1 1 d . . . . .
H5A H -0.1299 0.4290 0.3071 0.110 Uiso 1 1 calc R U . . .
H5B H -0.0698 0.3463 0.3024 0.110 Uiso 1 1 calc R U . . .
H5C H -0.0162 0.4329 0.3015 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2733(8) 0.6547(7) 0.6362(6) 0.074(3) Uani 1 1 d . . . . .
H6A H 0.3317 0.6871 0.6329 0.111 Uiso 1 1 calc R U . . .
H6B H 0.2947 0.6012 0.6586 0.111 Uiso 1 1 calc R U . . .
H6C H 0.2358 0.6833 0.6681 0.111 Uiso 1 1 calc R U . . .
C7 C 0.2059(6) 0.6424(6) 0.5550(6) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.2232(8) 0.6699(6) 0.4862(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.2790 0.7003 0.4794 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1443(7) 0.6449(5) 0.4303(6) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.1255(8) 0.6596(7) 0.3459(6) 0.073(3) Uani 1 1 d . . . . .
H10A H 0.1822 0.6884 0.3343 0.109 Uiso 1 1 calc R U . . .
H10B H 0.0654 0.6927 0.3294 0.109 Uiso 1 1 calc R U . . .
H10C H 0.1166 0.6070 0.3192 0.109 Uiso 1 1 calc R U . . .
C11 C -0.1852(9) 0.6529(9) 0.6387(8) 0.091(4) Uani 1 1 d . . . . .
H11A H -0.1317 0.6266 0.6760 0.136 Uiso 1 1 calc R U . . .
H11B H -0.2489 0.6285 0.6415 0.136 Uiso 1 1 calc R U . . .
H11C H -0.1861 0.7115 0.6496 0.136 Uiso 1 1 calc R U . . .
C12 C -0.1678(7) 0.6405(6) 0.5598(7) 0.056(3) Uani 1 1 d . . . . .
C13 C -0.2316(8) 0.6667(7) 0.4920(8) 0.074(4) Uani 1 1 d . . . . .
H13 H -0.2921 0.6957 0.4875 0.089 Uiso 1 1 calc R U . . .
C14 C -0.1895(7) 0.6424(6) 0.4328(6) 0.056(3) Uani 1 1 d . . . . .
C15 C -0.2227(9) 0.6553(7) 0.3452(7) 0.093(4) Uani 1 1 d . . . . .
H15A H -0.1746 0.6904 0.3284 0.140 Uiso 1 1 calc R U . . .
H15B H -0.2882 0.6812 0.3328 0.140 Uiso 1 1 calc R U . . .
H15C H -0.2261 0.6022 0.3197 0.140 Uiso 1 1 calc R U . . .
C16 C -0.0391(7) 0.4891(6) 0.6714(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.1498(7) 0.4908(6) 0.6698(6) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.0569(7) 0.6320(6) 0.6789(5) 0.044(2) Uani 1 1 d . . . . .
B1 B -0.0233(8) 0.5634(6) 0.4276(7) 0.047(3) Uani 1 1 d . . . . .
H1 H -0.0388 0.5742 0.3622 0.056 Uiso 1 1 d 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
Tb1 O3W 2.334(6) . ?
Tb1 O3 2.350(5) . ?
Tb1 O2 2.354(5) . ?
Tb1 O1W 2.359(6) . ?
Tb1 O2W 2.374(5) . ?
Tb1 O7 2.485(6) . ?
Tb1 O6 2.487(5) . ?
Tb1 O4 2.571(5) . ?
Tb1 O1 2.585(5) . ?
Tb1 Cu1 3.3939(19) . ?
Tb1 H3BW 2.4401 . ?
Cu1 O2 1.889(5) . ?
Cu1 O3 1.909(5) . ?
Cu1 N20 1.913(7) . ?
Cu1 N19 1.920(6) . ?
Fe2 C34 1.895(9) . ?
Fe2 C35 1.917(8) . ?
Fe2 C36 1.928(10) . ?
Fe2 N10 1.984(7) . ?
Fe2 N12 1.987(7) . ?
Fe2 N14 1.993(6) . ?
O1 C38 1.390(9) . ?
O1 C57 1.438(9) . ?
O3W H3BW 0.8200 . ?
O3W H3AW 0.8369 . ?
O2 C37 1.338(8) . ?
O2W H2AW 0.8377 . ?
O2W H2BW 0.8626 . ?
O3 C56 1.361(9) . ?
O1W H1AW 0.8640 . ?
O1W H1BW 0.8522 . ?
O4 C55 1.359(10) . ?
O4 C58 1.445(10) . ?
O5 N21 1.227(9) . ?
O6 N21 1.248(8) . ?
O7 N21 1.258(8) . ?
N10 C20 1.344(10) . ?
N10 N11 1.378(9) . ?
N11 C22 1.349(10) . ?
N11 B2 1.535(14) . ?
N12 C25 1.358(10) . ?
N12 N13 1.393(9) . ?
N13 C27 1.353(12) . ?
N13 B2 1.499(13) . ?
N14 C30 1.340(11) . ?
N14 N15 1.364(10) . ?
N15 C32 1.344(10) . ?
N15 B2 1.532(13) . ?
N16 C34 1.141(11) . ?
N17 C35 1.148(9) . ?
N18 C36 1.142(11) . ?
N19 C43 1.276(10) . ?
N19 C44 1.453(10) . ?
N20 C50 1.267(10) . ?
N20 C49 1.497(10) . ?
C19 C20 1.495(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.355(12) . ?
C21 C22 1.375(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.497(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.456(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.374(14) . ?
C26 C27 1.377(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.460(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.499(17) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.404(15) . ?
C31 C32 1.347(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.461(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 C38 1.384(12) . ?
C37 C42 1.400(10) . ?
C38 C39 1.367(11) . ?
C39 C40 1.382(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.352(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.421(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.505(12) . ?
C44 C49 1.536(12) . ?
C44 H44 0.9800 . ?
C45 C46 1.532(13) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.512(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.551(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.493(12) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49 0.9800 . ?
C50 C51 1.478(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.371(11) . ?
C51 C56 1.385(12) . ?
C52 C53 1.365(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.375(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.408(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
B2 H2 0.9315 . ?
Fe1 C18 1.909(9) . ?
Fe1 C16 1.917(10) . ?
Fe1 C17 1.919(10) . ?
Fe1 N3 1.984(8) . ?
Fe1 N5 1.996(7) . ?
Fe1 N1 1.997(7) . ?
N1 C2 1.355(10) . ?
N1 N2 1.370(10) . ?
N2 C4 1.337(10) . ?
N2 B1 1.545(12) . ?
N3 C7 1.357(10) . ?
N3 N4 1.372(9) . ?
N4 C9 1.319(11) . ?
N4 B1 1.545(12) . ?
N5 C12 1.318(11) . ?
N5 N6 1.383(10) . ?
N6 C14 1.346(10) . ?
N6 B1 1.522(14) . ?
N7 C16 1.128(11) . ?
N8 C17 1.135(11) . ?
N9 C18 1.141(10) . ?
C1 C2 1.455(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.411(13) . ?
C3 C4 1.350(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.509(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.535(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.370(13) . ?
C8 C9 1.344(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.481(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.487(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.378(15) . ?
C13 C14 1.363(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.531(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 H1 1.1453 . ?

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
O3W Tb1 O3 137.24(17) . . ?
O3W Tb1 O2 127.6(2) . . ?
O3 Tb1 O2 65.17(17) . . ?
O3W Tb1 O1W 144.40(18) . . ?
O3 Tb1 O1W 72.30(18) . . ?
O2 Tb1 O1W 78.16(18) . . ?
O3W Tb1 O2W 70.98(18) . . ?
O3 Tb1 O2W 76.85(18) . . ?
O2 Tb1 O2W 73.41(19) . . ?
O1W Tb1 O2W 144.62(18) . . ?
O3W Tb1 O7 74.8(2) . . ?
O3 Tb1 O7 143.3(2) . . ?
O2 Tb1 O7 113.84(19) . . ?
O1W Tb1 O7 71.8(2) . . ?
O2W Tb1 O7 139.6(2) . . ?
O3W Tb1 O6 74.3(2) . . ?
O3 Tb1 O6 111.98(19) . . ?
O2 Tb1 O6 152.64(19) . . ?
O1W Tb1 O6 75.32(19) . . ?
O2W Tb1 O6 133.7(2) . . ?
O7 Tb1 O6 50.8(2) . . ?
O3W Tb1 O4 82.56(19) . . ?
O3 Tb1 O4 62.49(17) . . ?
O2 Tb1 O4 123.62(19) . . ?
O1W Tb1 O4 103.97(19) . . ?
O2W Tb1 O4 75.8(2) . . ?
O7 Tb1 O4 120.26(18) . . ?
O6 Tb1 O4 70.13(19) . . ?
O3W Tb1 O1 77.45(19) . . ?
O3 Tb1 O1 127.02(16) . . ?
O2 Tb1 O1 62.02(17) . . ?
O1W Tb1 O1 100.35(19) . . ?
O2W Tb1 O1 84.60(19) . . ?
O7 Tb1 O1 67.45(18) . . ?
O6 Tb1 O1 116.53(18) . . ?
O4 Tb1 O1 155.68(18) . . ?
O3W Tb1 Cu1 141.14(13) . . ?
O3 Tb1 Cu1 32.87(11) . . ?
O2 Tb1 Cu1 32.39(13) . . ?
O1W Tb1 Cu1 74.21(13) . . ?
O2W Tb1 Cu1 70.48(13) . . ?
O7 Tb1 Cu1 137.07(16) . . ?
O6 Tb1 Cu1 139.91(15) . . ?
O4 Tb1 Cu1 92.76(13) . . ?
O1 Tb1 Cu1 94.16(11) . . ?
O3W Tb1 H3BW 19.6 . . ?
O3 Tb1 H3BW 155.6 . . ?
O2 Tb1 H3BW 129.4 . . ?
O1W Tb1 H3BW 126.2 . . ?
O2W Tb1 H3BW 88.6 . . ?
O7 Tb1 H3BW 55.3 . . ?
O6 Tb1 H3BW 64.9 . . ?
O4 Tb1 H3BW 95.3 . . ?
O1 Tb1 H3BW 69.6 . . ?
Cu1 Tb1 H3BW 154.9 . . ?
O2 Cu1 O3 83.7(2) . . ?
O2 Cu1 N20 169.6(3) . . ?
O3 Cu1 N20 93.9(3) . . ?
O2 Cu1 N19 96.0(2) . . ?
O3 Cu1 N19 178.1(3) . . ?
N20 Cu1 N19 86.1(3) . . ?
O2 Cu1 Tb1 41.89(14) . . ?
O3 Cu1 Tb1 41.91(14) . . ?
N20 Cu1 Tb1 135.5(2) . . ?
N19 Cu1 Tb1 137.9(2) . . ?
C34 Fe2 C35 85.5(3) . . ?
C34 Fe2 C36 90.7(4) . . ?
C35 Fe2 C36 85.4(3) . . ?
C34 Fe2 N10 90.9(4) . . ?
C35 Fe2 N10 95.5(3) . . ?
C36 Fe2 N10 178.3(4) . . ?
C34 Fe2 N12 178.2(3) . . ?
C35 Fe2 N12 93.1(3) . . ?
C36 Fe2 N12 90.3(4) . . ?
N10 Fe2 N12 88.1(3) . . ?
C34 Fe2 N14 90.4(3) . . ?
C35 Fe2 N14 174.0(3) . . ?
C36 Fe2 N14 90.3(3) . . ?
N10 Fe2 N14 88.9(3) . . ?
N12 Fe2 N14 91.2(3) . . ?
C38 O1 C57 116.7(6) . . ?
C38 O1 Tb1 119.1(5) . . ?
C57 O1 Tb1 124.2(4) . . ?
Tb1 O3W H3BW 87.5 . . ?
Tb1 O3W H3AW 137.6 . . ?
H3BW O3W H3AW 130.2 . . ?
C37 O2 Cu1 125.3(5) . . ?
C37 O2 Tb1 128.1(5) . . ?
Cu1 O2 Tb1 105.7(2) . . ?
Tb1 O2W H2AW 104.5 . . ?
Tb1 O2W H2BW 130.1 . . ?
H2AW O2W H2BW 123.2 . . ?
C56 O3 Cu1 118.9(5) . . ?
C56 O3 Tb1 127.3(5) . . ?
Cu1 O3 Tb1 105.2(2) . . ?
Tb1 O1W H1AW 117.6 . . ?
Tb1 O1W H1BW 122.1 . . ?
H1AW O1W H1BW 120.1 . . ?
C55 O4 C58 116.7(6) . . ?
C55 O4 Tb1 119.3(4) . . ?
C58 O4 Tb1 122.6(5) . . ?
N21 O6 Tb1 96.4(5) . . ?
N21 O7 Tb1 96.2(5) . . ?
C20 N10 N11 106.8(7) . . ?
C20 N10 Fe2 135.9(6) . . ?
N11 N10 Fe2 117.3(5) . . ?
C22 N11 N10 109.3(7) . . ?
C22 N11 B2 132.0(8) . . ?
N10 N11 B2 118.8(7) . . ?
C25 N12 N13 106.0(7) . . ?
C25 N12 Fe2 136.2(7) . . ?
N13 N12 Fe2 117.4(5) . . ?
C27 N13 N12 109.7(7) . . ?
C27 N13 B2 132.0(8) . . ?
N12 N13 B2 118.3(7) . . ?
C30 N14 N15 106.0(7) . . ?
C30 N14 Fe2 135.1(7) . . ?
N15 N14 Fe2 118.4(5) . . ?
C32 N15 N14 110.7(8) . . ?
C32 N15 B2 131.4(8) . . ?
N14 N15 B2 117.8(6) . . ?
C43 N19 C44 124.2(7) . . ?
C43 N19 Cu1 123.8(6) . . ?
C44 N19 Cu1 111.6(5) . . ?
C50 N20 C49 124.5(8) . . ?
C50 N20 Cu1 124.1(7) . . ?
C49 N20 Cu1 110.6(5) . . ?
O5 N21 O6 121.8(8) . . ?
O5 N21 O7 121.6(8) . . ?
O6 N21 O7 116.6(7) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 C21 109.2(8) . . ?
N10 C20 C19 124.1(8) . . ?
C21 C20 C19 126.7(8) . . ?
C20 C21 C22 108.1(8) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
N11 C22 C21 106.7(8) . . ?
N11 C22 C23 123.2(9) . . ?
C21 C22 C23 130.1(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C25 C26 109.4(9) . . ?
N12 C25 C24 124.6(10) . . ?
C26 C25 C24 126.0(10) . . ?
C25 C26 C27 107.8(9) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
N13 C27 C26 107.1(9) . . ?
N13 C27 C28 122.2(10) . . ?
C26 C27 C28 130.6(10) . . ?
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 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 C31 108.9(10) . . ?
N14 C30 C29 122.7(10) . . ?
C31 C30 C29 128.4(10) . . ?
C32 C31 C30 106.8(9) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 H31 126.6 . . ?
N15 C32 C31 107.6(9) . . ?
N15 C32 C33 124.3(11) . . ?
C31 C32 C33 128.0(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N16 C34 Fe2 179.1(10) . . ?
N17 C35 Fe2 176.8(7) . . ?
N18 C36 Fe2 178.8(10) . . ?
O2 C37 C38 117.1(7) . . ?
O2 C37 C42 122.9(7) . . ?
C38 C37 C42 120.0(7) . . ?
C39 C38 C37 122.0(8) . . ?
C39 C38 O1 124.4(8) . . ?
C37 C38 O1 113.6(7) . . ?
C38 C39 C40 117.5(8) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
C41 C40 C39 121.9(8) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 121.5(8) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 117.0(7) . . ?
C41 C42 C43 117.8(7) . . ?
C37 C42 C43 125.1(7) . . ?
N19 C43 C42 126.2(7) . . ?
N19 C43 H43 116.9 . . ?
C42 C43 H43 116.9 . . ?
N19 C44 C45 116.5(7) . . ?
N19 C44 C49 107.5(6) . . ?
C45 C44 C49 108.9(7) . . ?
N19 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C49 C44 H44 107.9 . . ?
C44 C45 C46 110.5(8) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 110.7(9) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 110.3(9) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 108.2(8) . . ?
C49 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 N20 116.2(7) . . ?
C48 C49 C44 113.2(7) . . ?
N20 C49 C44 105.2(7) . . ?
C48 C49 H49 107.2 . . ?
N20 C49 H49 107.2 . . ?
C44 C49 H49 107.2 . . ?
N20 C50 C51 123.7(8) . . ?
N20 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C52 C51 C56 119.3(8) . . ?
C52 C51 C50 117.8(8) . . ?
C56 C51 C50 122.9(7) . . ?
C53 C52 C51 120.4(9) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 121.1(8) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.4(9) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
O4 C55 C54 126.5(8) . . ?
O4 C55 C56 114.7(7) . . ?
C54 C55 C56 118.8(8) . . ?
O3 C56 C51 124.7(8) . . ?
O3 C56 C55 115.4(7) . . ?
C51 C56 C55 119.9(7) . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N13 B2 N15 107.5(9) . . ?
N13 B2 N11 109.0(6) . . ?
N15 B2 N11 108.9(7) . . ?
N13 B2 H2 113.7 . . ?
N15 B2 H2 112.0 . . ?
N11 B2 H2 105.7 . . ?
C18 Fe1 C16 86.5(4) . . ?
C18 Fe1 C17 86.1(4) . . ?
C16 Fe1 C17 84.0(4) . . ?
C18 Fe1 N3 91.3(3) . . ?
C16 Fe1 N3 176.7(3) . . ?
C17 Fe1 N3 93.3(4) . . ?
C18 Fe1 N5 91.3(3) . . ?
C16 Fe1 N5 92.6(3) . . ?
C17 Fe1 N5 175.9(4) . . ?
N3 Fe1 N5 89.9(3) . . ?
C18 Fe1 N1 179.7(4) . . ?
C16 Fe1 N1 93.2(4) . . ?
C17 Fe1 N1 93.7(4) . . ?
N3 Fe1 N1 89.0(3) . . ?
N5 Fe1 N1 88.9(3) . . ?
C2 N1 N2 108.0(7) . . ?
C2 N1 Fe1 133.7(7) . . ?
N2 N1 Fe1 118.4(5) . . ?
C4 N2 N1 109.5(7) . . ?
C4 N2 B1 132.0(9) . . ?
N1 N2 B1 118.6(7) . . ?
C7 N3 N4 104.9(7) . . ?
C7 N3 Fe1 136.3(6) . . ?
N4 N3 Fe1 118.8(5) . . ?
C9 N4 N3 110.4(7) . . ?
C9 N4 B1 131.3(8) . . ?
N3 N4 B1 118.2(7) . . ?
C12 N5 N6 106.3(7) . . ?
C12 N5 Fe1 136.5(7) . . ?
N6 N5 Fe1 117.1(5) . . ?
C14 N6 N5 109.7(8) . . ?
C14 N6 B1 130.5(9) . . ?
N5 N6 B1 119.8(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 106.4(9) . . ?
N1 C2 C1 125.8(9) . . ?
C3 C2 C1 127.8(8) . . ?
C4 C3 C2 107.9(8) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
N2 C4 C3 108.2(9) . . ?
N2 C4 C5 121.6(9) . . ?
C3 C4 C5 130.1(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.2(8) . . ?
N3 C7 C6 123.1(9) . . ?
C8 C7 C6 127.7(9) . . ?
C9 C8 C7 107.0(8) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
N4 C9 C8 108.5(9) . . ?
N4 C9 C10 122.9(8) . . ?
C8 C9 C10 128.6(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.8(10) . . ?
N5 C12 C11 124.7(10) . . ?
C13 C12 C11 125.5(10) . . ?
C14 C13 C12 107.3(9) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
N6 C14 C13 106.8(9) . . ?
N6 C14 C15 121.3(10) . . ?
C13 C14 C15 131.9(10) . . ?
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 . . ?
N7 C16 Fe1 175.9(9) . . ?
N8 C17 Fe1 176.7(10) . . ?
N9 C18 Fe1 179.1(9) . . ?
N6 B1 N4 108.6(8) . . ?
N6 B1 N2 106.8(8) . . ?
N4 B1 N2 107.7(7) . . ?
N6 B1 H1 113.2 . . ?
N4 B1 H1 106.6 . . ?
N2 B1 H1 113.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O2 C37 173.7(6) . . . . ?
N20 Cu1 O2 C37 -109.3(15) . . . . ?
N19 Cu1 O2 C37 -8.2(6) . . . . ?
Tb1 Cu1 O2 C37 170.0(7) . . . . ?
O3 Cu1 O2 Tb1 3.7(2) . . . . ?
N20 Cu1 O2 Tb1 80.7(15) . . . . ?
N19 Cu1 O2 Tb1 -178.2(3) . . . . ?
C20 N10 N11 C22 0.5(9) . . . . ?
Fe2 N10 N11 C22 -179.7(5) . . . . ?
C20 N10 N11 B2 -179.2(7) . . . . ?
Fe2 N10 N11 B2 0.6(9) . . . . ?
C25 N12 N13 C27 0.6(9) . . . . ?
Fe2 N12 N13 C27 174.2(5) . . . . ?
C25 N12 N13 B2 179.8(8) . . . . ?
Fe2 N12 N13 B2 -6.5(10) . . . . ?
C30 N14 N15 C32 0.3(10) . . . . ?
Fe2 N14 N15 C32 -172.5(6) . . . . ?
C30 N14 N15 B2 177.6(9) . . . . ?
Fe2 N14 N15 B2 4.8(10) . . . . ?
Tb1 O6 N21 O5 179.4(8) . . . . ?
Tb1 O6 N21 O7 -0.4(9) . . . . ?
Tb1 O7 N21 O5 -179.4(8) . . . . ?
Tb1 O7 N21 O6 0.4(9) . . . . ?
N11 N10 C20 C21 -0.6(10) . . . . ?
Fe2 N10 C20 C21 179.6(7) . . . . ?
N11 N10 C20 C19 177.7(9) . . . . ?
Fe2 N10 C20 C19 -2.1(15) . . . . ?
N10 C20 C21 C22 0.4(11) . . . . ?
C19 C20 C21 C22 -177.7(10) . . . . ?
N10 N11 C22 C21 -0.2(10) . . . . ?
B2 N11 C22 C21 179.4(8) . . . . ?
N10 N11 C22 C23 -178.1(8) . . . . ?
B2 N11 C22 C23 1.5(15) . . . . ?
C20 C21 C22 N11 -0.1(11) . . . . ?
C20 C21 C22 C23 177.6(10) . . . . ?
N13 N12 C25 C26 -0.5(10) . . . . ?
Fe2 N12 C25 C26 -172.3(7) . . . . ?
N13 N12 C25 C24 -178.5(10) . . . . ?
Fe2 N12 C25 C24 9.7(15) . . . . ?
N12 C25 C26 C27 0.2(11) . . . . ?
C24 C25 C26 C27 178.2(11) . . . . ?
N12 N13 C27 C26 -0.4(10) . . . . ?
B2 N13 C27 C26 -179.6(9) . . . . ?
N12 N13 C27 C28 -179.7(8) . . . . ?
B2 N13 C27 C28 1.1(15) . . . . ?
C25 C26 C27 N13 0.1(11) . . . . ?
C25 C26 C27 C28 179.4(10) . . . . ?
N15 N14 C30 C31 0.7(11) . . . . ?
Fe2 N14 C30 C31 171.8(7) . . . . ?
N15 N14 C30 C29 179.1(11) . . . . ?
Fe2 N14 C30 C29 -9.8(17) . . . . ?
N14 C30 C31 C32 -1.5(13) . . . . ?
C29 C30 C31 C32 -179.8(12) . . . . ?
N14 N15 C32 C31 -1.3(11) . . . . ?
B2 N15 C32 C31 -178.1(10) . . . . ?
N14 N15 C32 C33 176.1(9) . . . . ?
B2 N15 C32 C33 -0.7(16) . . . . ?
C30 C31 C32 N15 1.7(12) . . . . ?
C30 C31 C32 C33 -175.6(11) . . . . ?
Cu1 O2 C37 C38 -172.3(6) . . . . ?
Tb1 O2 C37 C38 -4.6(10) . . . . ?
Cu1 O2 C37 C42 9.2(10) . . . . ?
Tb1 O2 C37 C42 176.9(5) . . . . ?
O2 C37 C38 C39 -175.7(7) . . . . ?
C42 C37 C38 C39 2.8(13) . . . . ?
O2 C37 C38 O1 3.5(10) . . . . ?
C42 C37 C38 O1 -177.9(7) . . . . ?
C57 O1 C38 C39 -2.7(12) . . . . ?
Tb1 O1 C38 C39 177.8(7) . . . . ?
C57 O1 C38 C37 178.1(7) . . . . ?
Tb1 O1 C38 C37 -1.4(9) . . . . ?
C37 C38 C39 C40 -0.6(13) . . . . ?
O1 C38 C39 C40 -179.7(8) . . . . ?
C38 C39 C40 C41 -2.2(14) . . . . ?
C39 C40 C41 C42 2.6(15) . . . . ?
C40 C41 C42 C37 -0.2(12) . . . . ?
C40 C41 C42 C43 -178.1(8) . . . . ?
O2 C37 C42 C41 176.1(7) . . . . ?
C38 C37 C42 C41 -2.4(11) . . . . ?
O2 C37 C42 C43 -6.2(12) . . . . ?
C38 C37 C42 C43 175.3(8) . . . . ?
C44 N19 C43 C42 -177.5(8) . . . . ?
Cu1 N19 C43 C42 -5.6(12) . . . . ?
C41 C42 C43 N19 -177.9(8) . . . . ?
C37 C42 C43 N19 4.5(14) . . . . ?
C43 N19 C44 C45 -29.8(12) . . . . ?
Cu1 N19 C44 C45 157.4(7) . . . . ?
C43 N19 C44 C49 -152.3(8) . . . . ?
Cu1 N19 C44 C49 34.9(8) . . . . ?
N19 C44 C45 C46 -178.1(9) . . . . ?
C49 C44 C45 C46 -56.4(11) . . . . ?
C44 C45 C46 C47 58.6(12) . . . . ?
C45 C46 C47 C48 -58.4(12) . . . . ?
C46 C47 C48 C49 57.4(11) . . . . ?
C47 C48 C49 N20 180.0(8) . . . . ?
C47 C48 C49 C44 -58.0(11) . . . . ?
C50 N20 C49 C48 -5.6(14) . . . . ?
Cu1 N20 C49 C48 164.4(7) . . . . ?
C50 N20 C49 C44 -131.8(10) . . . . ?
Cu1 N20 C49 C44 38.2(7) . . . . ?
N19 C44 C49 C48 -174.4(7) . . . . ?
C45 C44 C49 C48 58.5(9) . . . . ?
N19 C44 C49 N20 -46.5(8) . . . . ?
C45 C44 C49 N20 -173.5(7) . . . . ?
C49 N20 C50 C51 177.9(8) . . . . ?
Cu1 N20 C50 C51 9.3(15) . . . . ?
N20 C50 C51 C52 -170.0(10) . . . . ?
N20 C50 C51 C56 11.4(15) . . . . ?
C56 C51 C52 C53 -3.3(14) . . . . ?
C50 C51 C52 C53 178.0(9) . . . . ?
C51 C52 C53 C54 2.1(15) . . . . ?
C52 C53 C54 C55 -0.2(15) . . . . ?
C58 O4 C55 C54 6.0(13) . . . . ?
Tb1 O4 C55 C54 172.4(7) . . . . ?
C58 O4 C55 C56 -174.1(8) . . . . ?
Tb1 O4 C55 C56 -7.7(9) . . . . ?
C53 C54 C55 O4 179.4(9) . . . . ?
C53 C54 C55 C56 -0.6(13) . . . . ?
Cu1 O3 C56 C51 -28.0(10) . . . . ?
Tb1 O3 C56 C51 -170.8(6) . . . . ?
Cu1 O3 C56 C55 150.4(6) . . . . ?
Tb1 O3 C56 C55 7.6(10) . . . . ?
C52 C51 C56 O3 -179.1(8) . . . . ?
C50 C51 C56 O3 -0.5(13) . . . . ?
C52 C51 C56 C55 2.5(13) . . . . ?
C50 C51 C56 C55 -178.9(8) . . . . ?
O4 C55 C56 O3 0.9(11) . . . . ?
C54 C55 C56 O3 -179.1(7) . . . . ?
O4 C55 C56 C51 179.4(8) . . . . ?
C54 C55 C56 C51 -0.6(13) . . . . ?
C27 N13 B2 N15 -117.2(9) . . . . ?
N12 N13 B2 N15 63.7(9) . . . . ?
C27 N13 B2 N11 125.0(9) . . . . ?
N12 N13 B2 N11 -54.1(10) . . . . ?
C32 N15 B2 N13 113.8(9) . . . . ?
N14 N15 B2 N13 -62.8(10) . . . . ?
C32 N15 B2 N11 -128.3(9) . . . . ?
N14 N15 B2 N11 55.1(10) . . . . ?
C22 N11 B2 N13 -121.4(10) . . . . ?
N10 N11 B2 N13 58.2(10) . . . . ?
C22 N11 B2 N15 121.7(10) . . . . ?
N10 N11 B2 N15 -58.7(9) . . . . ?
C2 N1 N2 C4 0.7(10) . . . . ?
Fe1 N1 N2 C4 -178.4(6) . . . . ?
C2 N1 N2 B1 -179.0(8) . . . . ?
Fe1 N1 N2 B1 1.9(10) . . . . ?
C7 N3 N4 C9 -0.5(9) . . . . ?
Fe1 N3 N4 C9 179.5(5) . . . . ?
C7 N3 N4 B1 -178.7(7) . . . . ?
Fe1 N3 N4 B1 1.4(10) . . . . ?
C12 N5 N6 C14 -2.9(9) . . . . ?
Fe1 N5 N6 C14 -180.0(5) . . . . ?
C12 N5 N6 B1 178.1(7) . . . . ?
Fe1 N5 N6 B1 1.1(9) . . . . ?
N2 N1 C2 C3 -0.7(10) . . . . ?
Fe1 N1 C2 C3 178.2(7) . . . . ?
N2 N1 C2 C1 -179.6(10) . . . . ?
Fe1 N1 C2 C1 -0.7(16) . . . . ?
N1 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C3 C4 179.3(11) . . . . ?
N1 N2 C4 C3 -0.4(11) . . . . ?
B1 N2 C4 C3 179.3(9) . . . . ?
N1 N2 C4 C5 178.3(9) . . . . ?
B1 N2 C4 C5 -2.0(16) . . . . ?
C2 C3 C4 N2 0.0(12) . . . . ?
C2 C3 C4 C5 -178.6(10) . . . . ?
N4 N3 C7 C8 0.6(10) . . . . ?
Fe1 N3 C7 C8 -179.4(7) . . . . ?
N4 N3 C7 C6 -179.9(9) . . . . ?
Fe1 N3 C7 C6 0.1(14) . . . . ?
N3 C7 C8 C9 -0.5(11) . . . . ?
C6 C7 C8 C9 -180.0(10) . . . . ?
N3 N4 C9 C8 0.2(10) . . . . ?
B1 N4 C9 C8 178.0(9) . . . . ?
N3 N4 C9 C10 -178.8(9) . . . . ?
B1 N4 C9 C10 -1.0(15) . . . . ?
C7 C8 C9 N4 0.2(11) . . . . ?
C7 C8 C9 C10 179.1(10) . . . . ?
N6 N5 C12 C13 2.7(10) . . . . ?
Fe1 N5 C12 C13 178.9(7) . . . . ?
N6 N5 C12 C11 -179.7(10) . . . . ?
Fe1 N5 C12 C11 -3.5(16) . . . . ?
N5 C12 C13 C14 -1.6(12) . . . . ?
C11 C12 C13 C14 -179.1(10) . . . . ?
N5 N6 C14 C13 2.0(10) . . . . ?
B1 N6 C14 C13 -179.3(9) . . . . ?
N5 N6 C14 C15 -179.9(8) . . . . ?
B1 N6 C14 C15 -1.1(14) . . . . ?
C12 C13 C14 N6 -0.3(11) . . . . ?
C12 C13 C14 C15 -178.1(10) . . . . ?
C14 N6 B1 N4 123.4(9) . . . . ?
N5 N6 B1 N4 -57.9(10) . . . . ?
C14 N6 B1 N2 -120.8(10) . . . . ?
N5 N6 B1 N2 57.9(10) . . . . ?
C9 N4 B1 N6 -121.3(10) . . . . ?
N3 N4 B1 N6 56.4(10) . . . . ?
C9 N4 B1 N2 123.5(10) . . . . ?
N3 N4 B1 N2 -58.9(11) . . . . ?
C4 N2 B1 N6 120.7(11) . . . . ?
N1 N2 B1 N6 -59.6(10) . . . . ?
C4 N2 B1 N4 -122.9(10) . . . . ?
N1 N2 B1 N4 56.8(11) . . . . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.083

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

data_3-SS
_database_code_depnum_ccdc_archive 'CCDC 1537067'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cu Dy Fe2 N21 O10'
_chemical_formula_weight         1584.74

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.4347(11)
_cell_length_b                   16.0670(13)
_cell_length_c                   17.6509(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.5890(10)
_cell_angle_gamma                90
_cell_volume                     3703.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8166
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.729
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21748
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.857
_reflns_number_total             13795
_reflns_number_gt                12549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_max     0.627
_reflns_Friedel_fraction_full    0.705

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.063 0.111 0.692 275 85 ' '
2 -0.063 0.611 0.308 274 85 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_chemical_absolute_configuration SS
_refine_ls_number_reflns         13795
_refine_ls_number_parameters     870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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
Dy1 Dy 0.42133(2) 0.68139(2) 0.55702(2) 0.01647(6) Uani 1 1 d . . . . .
Cu1 Cu 0.66065(5) 0.61051(4) 0.56112(4) 0.01957(15) Uani 1 1 d . . . . .
Fe1 Fe 0.93163(6) 0.64281(5) 0.82384(4) 0.02192(18) Uani 1 1 d . . . . .
Fe2 Fe 0.46504(6) 0.93449(5) 0.89670(5) 0.01868(18) Uani 1 1 d . . . . .
B1 B 1.0029(4) 0.6926(5) 0.9958(3) 0.0246(15) Uani 1 1 d . . . . .
H100 H 1.0360 0.7117 1.0426 0.030 Uiso 1 1 d R U . . .
B2 B 0.5242(5) 0.9192(5) 1.0752(4) 0.0251(16) Uani 1 1 d . . . . .
H101 H 0.5416 0.9078 1.1367 0.030 Uiso 1 1 d R U . . .
C1 C 0.8815(5) 0.8511(4) 0.7471(4) 0.0400(17) Uani 1 1 d . . . . .
H1A H 0.9277 0.8328 0.7164 0.060 Uiso 1 1 calc R U . . .
H1B H 0.8692 0.9097 0.7393 0.060 Uiso 1 1 calc R U . . .
H1C H 0.8180 0.8215 0.7314 0.060 Uiso 1 1 calc R U . . .
C2 C 0.9281(4) 0.8346(4) 0.8319(4) 0.0295(14) Uani 1 1 d . . . . .
C3 C 0.9541(4) 0.8938(4) 0.8909(4) 0.0325(14) Uani 1 1 d . . . . .
H3 H 0.9502 0.9513 0.8849 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9861(4) 0.8513(4) 0.9590(3) 0.0268(13) Uani 1 1 d . . . . .
C5 C 1.0201(5) 0.8864(4) 1.0411(4) 0.0396(16) Uani 1 1 d . . . . .
H5A H 0.9761 0.8656 1.0725 0.059 Uiso 1 1 calc R U . . .
H5B H 1.0163 0.9460 1.0391 0.059 Uiso 1 1 calc R U . . .
H5C H 1.0893 0.8696 1.0636 0.059 Uiso 1 1 calc R U . . .
C6 C 1.1600(6) 0.5314(6) 0.8124(5) 0.070(3) Uani 1 1 d . . . . .
H6A H 1.1082 0.4899 0.7950 0.106 Uiso 1 1 calc R U . . .
H6B H 1.2265 0.5065 0.8196 0.106 Uiso 1 1 calc R U . . .
H6C H 1.1528 0.5748 0.7741 0.106 Uiso 1 1 calc R U . . .
C7 C 1.1482(5) 0.5676(5) 0.8885(4) 0.0427(18) Uani 1 1 d . . . . .
C8 C 1.2138(5) 0.5591(5) 0.9618(4) 0.0446(18) Uani 1 1 d . . . . .
H8 H 1.2744 0.5288 0.9741 0.054 Uiso 1 1 calc R U . . .
C9 C 1.1722(4) 0.6037(4) 1.0117(4) 0.0325(15) Uani 1 1 d . . . . .
C10 C 1.2083(5) 0.6127(5) 1.0994(4) 0.0484(19) Uani 1 1 d . . . . .
H10A H 1.2169 0.6706 1.1127 0.073 Uiso 1 1 calc R U . . .
H10B H 1.2725 0.5844 1.1170 0.073 Uiso 1 1 calc R U . . .
H10C H 1.1584 0.5888 1.1240 0.073 Uiso 1 1 calc R U . . .
C11 C 0.7087(6) 0.5282(5) 0.8458(5) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.6760 0.5710 0.8106 0.082 Uiso 1 1 calc R U . . .
H11B H 0.6577 0.4971 0.8638 0.082 Uiso 1 1 calc R U . . .
H11C H 0.7457 0.4916 0.8193 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7808(4) 0.5669(4) 0.9134(4) 0.0286(13) Uani 1 1 d . . . . .
C13 C 0.7738(5) 0.5642(4) 0.9910(4) 0.0336(15) Uani 1 1 d . . . . .
H13 H 0.7238 0.5373 1.0105 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8545(4) 0.6089(4) 1.0327(3) 0.0275(13) Uani 1 1 d . . . . .
C15 C 0.8861(5) 0.6255(4) 1.1192(3) 0.0402(17) Uani 1 1 d . . . . .
H15A H 0.9503 0.5986 1.1407 0.060 Uiso 1 1 calc R U . . .
H15B H 0.8349 0.6041 1.1438 0.060 Uiso 1 1 calc R U . . .
H15C H 0.8932 0.6844 1.1281 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8047(4) 0.6616(3) 0.7482(3) 0.0233(13) Uani 1 1 d . . . . .
C17 C 0.9966(4) 0.6732(5) 0.7411(3) 0.0323(14) Uani 1 1 d . . . . .
C18 C 0.9188(5) 0.5288(4) 0.7877(4) 0.0308(15) Uani 1 1 d . . . . .
C19 C 0.4196(5) 0.8997(4) 0.5902(4) 0.0272(14) Uani 1 1 d . . . . .
H19A H 0.4499 0.9129 0.6438 0.041 Uiso 1 1 calc R U . . .
H19B H 0.3503 0.8816 0.5853 0.041 Uiso 1 1 calc R U . . .
H19C H 0.4201 0.9483 0.5587 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6321(4) 0.7842(3) 0.5447(3) 0.0183(12) Uani 1 1 d . . . . .
C21 C 0.5765(4) 0.8539(3) 0.5618(3) 0.0219(12) Uani 1 1 d . . . . .
C22 C 0.6208(4) 0.9310(4) 0.5741(3) 0.0254(13) Uani 1 1 d . . . . .
H22 H 0.5841 0.9757 0.5872 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7210(4) 0.9422(4) 0.5671(3) 0.0254(13) Uani 1 1 d . . . . .
H23 H 0.7506 0.9949 0.5743 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7766(4) 0.8762(3) 0.5497(3) 0.0246(13) Uani 1 1 d . . . . .
H24 H 0.8434 0.8846 0.5450 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7335(4) 0.7960(3) 0.5388(3) 0.0204(12) Uani 1 1 d . . . . .
C26 C 0.7993(4) 0.7281(4) 0.5239(3) 0.0216(13) Uani 1 1 d . . . . .
H26 H 0.8615 0.7420 0.5126 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8413(4) 0.5815(3) 0.5127(3) 0.0214(12) Uani 1 1 d . . . . .
H27 H 0.8061 0.5544 0.4640 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9492(4) 0.6033(4) 0.5049(4) 0.0295(14) Uani 1 1 d . . . . .
H28A H 0.9862 0.6319 0.5514 0.035 Uiso 1 1 calc R U . . .
H28B H 0.9454 0.6399 0.4606 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0057(5) 0.5222(4) 0.4934(4) 0.0346(15) Uani 1 1 d . . . . .
H29A H 1.0751 0.5353 0.4903 0.042 Uiso 1 1 calc R U . . .
H29B H 0.9712 0.4963 0.4446 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0087(4) 0.4605(4) 0.5611(4) 0.0341(15) Uani 1 1 d . . . . .
H30A H 1.0430 0.4096 0.5520 0.041 Uiso 1 1 calc R U . . .
H30B H 1.0467 0.4847 0.6097 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8992(4) 0.4408(4) 0.5669(3) 0.0261(13) Uani 1 1 d . . . . .
H31A H 0.8629 0.4132 0.5196 0.031 Uiso 1 1 calc R U . . .
H31B H 0.9011 0.4033 0.6103 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8432(4) 0.5192(3) 0.5785(3) 0.0195(12) Uani 1 1 d . . . . .
H32 H 0.8810 0.5450 0.6271 0.023 Uiso 1 1 calc R U . . .
C33 C 0.7012(4) 0.4416(3) 0.6074(3) 0.0177(11) Uani 1 1 d . . . . .
H33 H 0.7460 0.3967 0.6187 0.021 Uiso 1 1 calc R U . . .
C34 C 0.5976(4) 0.4292(3) 0.6177(3) 0.0182(11) Uani 1 1 d . . . . .
C35 C 0.5709(4) 0.3504(3) 0.6403(3) 0.0232(12) Uani 1 1 d . . . . .
H35 H 0.6192 0.3079 0.6478 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4756(4) 0.3344(4) 0.6516(3) 0.0250(13) Uani 1 1 d . . . . .
H36 H 0.4590 0.2810 0.6650 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4029(4) 0.3981(4) 0.6432(3) 0.0227(12) Uani 1 1 d . . . . .
H37 H 0.3387 0.3877 0.6524 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4271(4) 0.4758(3) 0.6214(3) 0.0183(12) Uani 1 1 d . . . . .
C39 C 0.5224(4) 0.4931(3) 0.6056(3) 0.0169(11) Uani 1 1 d . . . . .
C40 C 0.2628(4) 0.5306(4) 0.6263(3) 0.0268(13) Uani 1 1 d . . . . .
H40A H 0.2260 0.4896 0.5910 0.040 Uiso 1 1 calc R U . . .
H40B H 0.2247 0.5817 0.6199 0.040 Uiso 1 1 calc R U . . .
H40C H 0.2718 0.5112 0.6789 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4613(5) 1.1582(4) 0.8918(4) 0.0449(18) Uani 1 1 d . . . . .
H41A H 0.5093 1.1443 0.8612 0.067 Uiso 1 1 calc R U . . .
H41B H 0.4644 1.2169 0.9024 0.067 Uiso 1 1 calc R U . . .
H41C H 0.3934 1.1436 0.8636 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4867(4) 1.1123(4) 0.9651(4) 0.0280(13) Uani 1 1 d . . . . .
C43 C 0.5141(4) 1.1460(4) 1.0412(3) 0.0343(15) Uani 1 1 d . . . . .
H43 H 0.5194 1.2023 1.0539 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5314(4) 1.0815(4) 1.0922(3) 0.0268(13) Uani 1 1 d . . . . .
C45 C 0.5627(5) 1.0807(5) 1.1799(4) 0.0427(18) Uani 1 1 d . . . . .
H45A H 0.5684 1.0242 1.1981 0.064 Uiso 1 1 calc R U . . .
H45B H 0.5121 1.1093 1.2005 0.064 Uiso 1 1 calc R U . . .
H45C H 0.6276 1.1081 1.1970 0.064 Uiso 1 1 calc R U . . .
C46 C 0.6836(5) 0.8198(6) 0.8622(4) 0.051(2) Uani 1 1 d . . . . .
H46A H 0.7035 0.8707 0.8414 0.077 Uiso 1 1 calc R U . . .
H46B H 0.6202 0.8004 0.8296 0.077 Uiso 1 1 calc R U . . .
H46C H 0.7357 0.7785 0.8640 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6698(4) 0.8351(4) 0.9433(4) 0.0327(15) Uani 1 1 d . . . . .
C48 C 0.7352(5) 0.8108(4) 1.0131(4) 0.0373(16) Uani 1 1 d . . . . .
H48 H 0.7965 0.7819 1.0185 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6927(4) 0.8372(4) 1.0728(4) 0.0300(14) Uani 1 1 d . . . . .
C50 C 0.7296(5) 0.8254(5) 1.1594(4) 0.0472(18) Uani 1 1 d . . . . .
H50A H 0.7047 0.8701 1.1860 0.071 Uiso 1 1 calc R U . . .
H50B H 0.8031 0.8252 1.1733 0.071 Uiso 1 1 calc R U . . .
H50C H 0.7044 0.7734 1.1742 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2248(5) 0.8209(4) 0.8671(3) 0.0373(16) Uani 1 1 d . . . . .
H51A H 0.1585 0.8023 0.8718 0.056 Uiso 1 1 calc R U . . .
H51B H 0.2551 0.7793 0.8405 0.056 Uiso 1 1 calc R U . . .
H51C H 0.2176 0.8719 0.8381 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2920(4) 0.8351(4) 0.9468(3) 0.0256(13) Uani 1 1 d . . . . .
C53 C 0.2743(4) 0.8089(4) 1.0176(4) 0.0322(15) Uani 1 1 d . . . . .
H53 H 0.2175 0.7794 1.0244 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3543(4) 0.8338(4) 1.0750(3) 0.0245(13) Uani 1 1 d . . . . .
C55 C 0.3749(5) 0.8207(5) 1.1612(3) 0.0379(16) Uani 1 1 d . . . . .
H55A H 0.3195 0.7898 1.1734 0.057 Uiso 1 1 calc R U . . .
H55B H 0.3808 0.8736 1.1871 0.057 Uiso 1 1 calc R U . . .
H55C H 0.4376 0.7901 1.1784 0.057 Uiso 1 1 calc R U . . .
C56 C 0.3465(4) 0.9859(4) 0.8310(3) 0.0257(13) Uani 1 1 d . . . . .
C57 C 0.5387(4) 0.9872(4) 0.8278(3) 0.0260(13) Uani 1 1 d . . . . .
C58 C 0.4402(4) 0.8454(4) 0.8224(3) 0.0225(12) Uani 1 1 d . . . . .
N1 N 0.9463(3) 0.7587(3) 0.8635(3) 0.0221(10) Uani 1 1 d . . . . .
N2 N 0.9815(3) 0.7699(3) 0.9427(3) 0.0226(10) Uani 1 1 d . . . . .
N3 N 1.0683(3) 0.6154(3) 0.8951(3) 0.0304(12) Uani 1 1 d . . . . .
N4 N 1.0844(3) 0.6388(3) 0.9713(3) 0.0229(10) Uani 1 1 d . . . . .
N5 N 0.8605(3) 0.6145(3) 0.9083(3) 0.0212(10) Uani 1 1 d . . . . .
N6 N 0.9058(3) 0.6397(3) 0.9828(2) 0.0227(10) Uani 1 1 d . . . . .
N7 N 0.7303(3) 0.6696(3) 0.7010(2) 0.0264(12) Uani 1 1 d . . . . .
N8 N 1.0345(4) 0.6918(5) 0.6918(3) 0.0448(15) Uani 1 1 d . . . . .
N9 N 0.9104(5) 0.4613(4) 0.7672(3) 0.0513(17) Uani 1 1 d . . . . .
N10 N 0.7766(3) 0.6513(3) 0.5256(3) 0.0197(11) Uani 1 1 d . . . . .
N11 N 0.7356(3) 0.5082(3) 0.5845(2) 0.0173(9) Uani 1 1 d . . . . .
N12 N 0.2182(4) 0.7123(3) 0.4589(3) 0.0249(11) Uani 1 1 d . . . . .
N13 N 0.4890(3) 1.0286(3) 0.9726(3) 0.0224(11) Uani 1 1 d . . . . .
N14 N 0.5146(3) 1.0100(3) 1.0501(3) 0.0198(10) Uani 1 1 d . . . . .
N15 N 0.5898(3) 0.8779(3) 0.9594(3) 0.0226(10) Uani 1 1 d . . . . .
N16 N 0.6047(3) 0.8774(3) 1.0395(3) 0.0229(10) Uani 1 1 d . . . . .
N17 N 0.3823(3) 0.8779(3) 0.9614(3) 0.0194(10) Uani 1 1 d . . . . .
N18 N 0.4199(3) 0.8760(3) 1.0404(2) 0.0204(10) Uani 1 1 d . . . . .
N19 N 0.2766(4) 1.0144(4) 0.7878(3) 0.0389(13) Uani 1 1 d . . . . .
N20 N 0.5760(4) 1.0183(4) 0.7833(3) 0.0370(13) Uani 1 1 d . . . . .
N21 N 0.4247(4) 0.7933(3) 0.7763(3) 0.0301(12) Uani 1 1 d . . . . .
O1 O 0.4774(3) 0.8345(2) 0.5648(2) 0.0223(8) Uani 1 1 d . . . . .
O2 O 0.5830(2) 0.7114(2) 0.5350(2) 0.0182(8) Uani 1 1 d . . . . .
O3 O 0.5354(3) 0.5689(2) 0.5790(2) 0.0201(8) Uani 1 1 d . . . . .
O4 O 0.3622(3) 0.5447(2) 0.6096(2) 0.0204(8) Uani 1 1 d . . . . .
O5 O 0.2436(3) 0.6429(3) 0.4900(2) 0.0254(9) Uani 1 1 d . . . . .
O6 O 0.2857(3) 0.7697(2) 0.4742(2) 0.0255(9) Uani 1 1 d . . . . .
O7 O 0.1335(3) 0.7245(3) 0.4146(3) 0.0409(11) Uani 1 1 d . . . . .
O1W O 0.4191(3) 0.6433(2) 0.42920(19) 0.0240(8) Uani 1 1 d . . . . .
H1WA H 0.4676 0.6584 0.4088 0.029 Uiso 1 1 d R U . . .
H1WB H 0.3727 0.6216 0.3935 0.029 Uiso 1 1 d R U . . .
O2W O 0.3175(3) 0.7298(2) 0.6370(2) 0.0242(9) Uani 1 1 d . . . . .
H2WA H 0.3203 0.6945 0.6733 0.029 Uiso 1 1 d R U . . .
H2WB H 0.2631 0.7582 0.6332 0.029 Uiso 1 1 d R U . . .
O3W O 0.5235(2) 0.6973(3) 0.68393(19) 0.0252(10) Uani 1 1 d . . . . .
H3WA H 0.5872 0.6885 0.7010 0.030 Uiso 1 1 d R U . . .
H3WB H 0.5079 0.7397 0.7075 0.030 Uiso 1 1 d 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 O1W 2.331(3) . ?
Dy1 O2W 2.339(3) . ?
Dy1 O3 2.343(3) . ?
Dy1 O2 2.345(3) . ?
Dy1 O3W 2.350(3) . ?
Dy1 O5 2.481(4) . ?
Dy1 O6 2.493(4) . ?
Dy1 O1 2.567(4) . ?
Dy1 O4 2.581(4) . ?
Dy1 Cu1 3.3956(7) . ?
Cu1 O3 1.905(3) . ?
Cu1 N11 1.921(4) . ?
Cu1 O2 1.924(3) . ?
Cu1 N10 1.925(4) . ?
Fe1 C16 1.926(6) . ?
Fe1 C17 1.932(5) . ?
Fe1 C18 1.934(7) . ?
Fe1 N1 1.982(5) . ?
Fe1 N5 2.003(4) . ?
Fe1 N3 2.016(5) . ?
Fe2 C58 1.917(6) . ?
Fe2 C56 1.923(6) . ?
Fe2 C57 1.935(6) . ?
Fe2 N17 1.990(4) . ?
Fe2 N13 1.995(5) . ?
Fe2 N15 1.997(5) . ?
B1 N6 1.528(8) . ?
B1 N4 1.535(8) . ?
B1 N2 1.542(9) . ?
B1 H100 0.8964 . ?
B2 N14 1.522(9) . ?
B2 N16 1.528(8) . ?
B2 N18 1.555(8) . ?
B2 H101 1.0702 . ?
C1 C2 1.504(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.340(7) . ?
C2 C3 1.393(9) . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.337(7) . ?
C4 C5 1.521(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.506(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.346(7) . ?
C7 C8 1.391(9) . ?
C8 C9 1.355(9) . ?
C8 H8 0.9300 . ?
C9 N4 1.350(7) . ?
C9 C10 1.516(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.485(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N5 1.336(7) . ?
C12 C13 1.395(8) . ?
C13 C14 1.363(9) . ?
C13 H13 0.9300 . ?
C14 N6 1.335(6) . ?
C14 C15 1.509(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N7 1.148(6) . ?
C17 N8 1.147(7) . ?
C18 N9 1.140(9) . ?
C19 O1 1.437(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O2 1.334(6) . ?
C20 C25 1.402(7) . ?
C20 C21 1.416(7) . ?
C21 C22 1.370(8) . ?
C21 O1 1.381(6) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.466(8) . ?
C26 N10 1.273(7) . ?
C26 H26 0.9300 . ?
C27 N10 1.470(7) . ?
C27 C32 1.528(7) . ?
C27 C28 1.529(7) . ?
C27 H27 0.9800 . ?
C28 C29 1.545(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.547(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.531(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.505(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N11 1.485(6) . ?
C32 H32 0.9800 . ?
C33 N11 1.269(6) . ?
C33 C34 1.460(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(7) . ?
C34 C39 1.420(7) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(7) . ?
C37 H37 0.9300 . ?
C38 O4 1.394(6) . ?
C38 C39 1.401(7) . ?
C39 O3 1.330(6) . ?
C40 O4 1.452(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.458(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N13 1.352(7) . ?
C42 C43 1.413(8) . ?
C43 C44 1.358(8) . ?
C43 H43 0.9300 . ?
C44 N14 1.358(7) . ?
C44 C45 1.506(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.506(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N15 1.361(7) . ?
C47 C48 1.391(9) . ?
C48 C49 1.379(8) . ?
C48 H48 0.9300 . ?
C49 N16 1.355(7) . ?
C49 C50 1.504(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.499(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N17 1.366(7) . ?
C52 C53 1.392(8) . ?
C53 C54 1.352(8) . ?
C53 H53 0.9300 . ?
C54 N18 1.364(6) . ?
C54 C55 1.497(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N19 1.156(7) . ?
C57 N20 1.140(7) . ?
C58 N21 1.151(7) . ?
N1 N2 1.379(6) . ?
N3 N4 1.363(6) . ?
N5 N6 1.374(6) . ?
N12 O7 1.235(6) . ?
N12 O5 1.255(6) . ?
N12 O6 1.277(6) . ?
N13 N14 1.363(6) . ?
N15 N16 1.381(6) . ?
N17 N18 1.367(6) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?

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
O1W Dy1 O2W 142.91(12) . . ?
O1W Dy1 O3 79.46(13) . . ?
O2W Dy1 O3 128.06(13) . . ?
O1W Dy1 O2 72.27(12) . . ?
O2W Dy1 O2 137.61(12) . . ?
O3 Dy1 O2 65.85(12) . . ?
O1W Dy1 O3W 145.39(12) . . ?
O2W Dy1 O3W 71.70(12) . . ?
O3 Dy1 O3W 73.32(13) . . ?
O2 Dy1 O3W 77.25(11) . . ?
O1W Dy1 O5 71.41(12) . . ?
O2W Dy1 O5 74.15(13) . . ?
O3 Dy1 O5 113.93(13) . . ?
O2 Dy1 O5 142.91(12) . . ?
O3W Dy1 O5 139.69(12) . . ?
O1W Dy1 O6 74.96(12) . . ?
O2W Dy1 O6 72.98(12) . . ?
O3 Dy1 O6 153.60(12) . . ?
O2 Dy1 O6 111.31(12) . . ?
O3W Dy1 O6 132.81(13) . . ?
O5 Dy1 O6 51.22(13) . . ?
O1W Dy1 O1 103.90(12) . . ?
O2W Dy1 O1 81.83(12) . . ?
O3 Dy1 O1 123.94(13) . . ?
O2 Dy1 O1 62.62(11) . . ?
O3W Dy1 O1 75.31(13) . . ?
O5 Dy1 O1 120.12(13) . . ?
O6 Dy1 O1 69.56(12) . . ?
O1W Dy1 O4 100.92(12) . . ?
O2W Dy1 O4 77.81(12) . . ?
O3 Dy1 O4 61.85(11) . . ?
O2 Dy1 O4 127.58(11) . . ?
O3W Dy1 O4 84.84(13) . . ?
O5 Dy1 O4 67.43(12) . . ?
O6 Dy1 O4 116.80(11) . . ?
O1 Dy1 O4 155.16(11) . . ?
O1W Dy1 Cu1 74.30(9) . . ?
O2W Dy1 Cu1 142.64(9) . . ?
O3 Dy1 Cu1 32.69(8) . . ?
O2 Dy1 Cu1 33.20(9) . . ?
O3W Dy1 Cu1 71.23(8) . . ?
O5 Dy1 Cu1 136.63(10) . . ?
O6 Dy1 Cu1 139.55(8) . . ?
O1 Dy1 Cu1 93.20(8) . . ?
O4 Dy1 Cu1 94.40(7) . . ?
O3 Cu1 N11 95.89(16) . . ?
O3 Cu1 O2 83.43(14) . . ?
N11 Cu1 O2 178.28(17) . . ?
O3 Cu1 N10 170.84(18) . . ?
N11 Cu1 N10 86.46(19) . . ?
O2 Cu1 N10 93.97(17) . . ?
O3 Cu1 Dy1 41.62(10) . . ?
N11 Cu1 Dy1 137.50(13) . . ?
O2 Cu1 Dy1 41.86(9) . . ?
N10 Cu1 Dy1 135.48(15) . . ?
C16 Fe1 C17 85.4(2) . . ?
C16 Fe1 C18 85.6(2) . . ?
C17 Fe1 C18 90.6(3) . . ?
C16 Fe1 N1 95.5(2) . . ?
C17 Fe1 N1 90.2(3) . . ?
C18 Fe1 N1 178.6(2) . . ?
C16 Fe1 N5 92.96(19) . . ?
C17 Fe1 N5 177.9(3) . . ?
C18 Fe1 N5 90.6(2) . . ?
N1 Fe1 N5 88.60(18) . . ?
C16 Fe1 N3 174.2(2) . . ?
C17 Fe1 N3 91.1(2) . . ?
C18 Fe1 N3 89.8(3) . . ?
N1 Fe1 N3 89.1(2) . . ?
N5 Fe1 N3 90.58(18) . . ?
C58 Fe2 C56 85.5(2) . . ?
C58 Fe2 C57 85.9(2) . . ?
C56 Fe2 C57 84.7(2) . . ?
C58 Fe2 N17 91.2(2) . . ?
C56 Fe2 N17 92.7(2) . . ?
C57 Fe2 N17 176.2(2) . . ?
C58 Fe2 N13 178.9(2) . . ?
C56 Fe2 N13 93.4(2) . . ?
C57 Fe2 N13 93.7(2) . . ?
N17 Fe2 N13 89.13(18) . . ?
C58 Fe2 N15 91.6(2) . . ?
C56 Fe2 N15 176.6(2) . . ?
C57 Fe2 N15 93.5(2) . . ?
N17 Fe2 N15 89.05(18) . . ?
N13 Fe2 N15 89.49(19) . . ?
N6 B1 N4 106.6(5) . . ?
N6 B1 N2 109.0(4) . . ?
N4 B1 N2 109.0(4) . . ?
N6 B1 H100 123.3 . . ?
N4 B1 H100 102.7 . . ?
N2 B1 H100 105.4 . . ?
N14 B2 N16 108.6(5) . . ?
N14 B2 N18 107.8(5) . . ?
N16 B2 N18 107.5(5) . . ?
N14 B2 H101 116.3 . . ?
N16 B2 H101 109.6 . . ?
N18 B2 H101 106.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.8(5) . . ?
N1 C2 C1 124.6(6) . . ?
C3 C2 C1 126.6(6) . . ?
C4 C3 C2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 108.1(5) . . ?
N2 C4 C5 123.8(5) . . ?
C3 C4 C5 128.1(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.6(6) . . ?
N3 C7 C6 123.4(6) . . ?
C8 C7 C6 128.0(6) . . ?
C9 C8 C7 106.5(6) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
N4 C9 C8 108.6(5) . . ?
N4 C9 C10 122.0(5) . . ?
C8 C9 C10 129.2(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.9(5) . . ?
N5 C12 C11 124.5(6) . . ?
C13 C12 C11 126.5(6) . . ?
C14 C13 C12 106.6(5) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N6 C14 C13 107.9(5) . . ?
N6 C14 C15 122.4(5) . . ?
C13 C14 C15 129.7(5) . . ?
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 . . ?
N7 C16 Fe1 176.7(5) . . ?
N8 C17 Fe1 179.3(7) . . ?
N9 C18 Fe1 179.0(6) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C25 124.6(5) . . ?
O2 C20 C21 116.8(5) . . ?
C25 C20 C21 118.6(5) . . ?
C22 C21 O1 125.8(5) . . ?
C22 C21 C20 121.2(5) . . ?
O1 C21 C20 113.1(5) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.2(5) . . ?
C20 C25 C26 123.4(5) . . ?
C24 C25 C26 117.3(5) . . ?
N10 C26 C25 123.9(5) . . ?
N10 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N10 C27 C32 106.7(4) . . ?
N10 C27 C28 116.5(5) . . ?
C32 C27 C28 111.8(5) . . ?
N10 C27 H27 107.1 . . ?
C32 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C27 C28 C29 108.9(5) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C30 111.3(5) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 109.4(5) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 110.8(5) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N11 C32 C31 115.8(4) . . ?
N11 C32 C27 106.8(4) . . ?
C31 C32 C27 111.4(4) . . ?
N11 C32 H32 107.5 . . ?
C31 C32 H32 107.5 . . ?
C27 C32 H32 107.5 . . ?
N11 C33 C34 125.7(5) . . ?
N11 C33 H33 117.1 . . ?
C34 C33 H33 117.1 . . ?
C35 C34 C39 118.4(5) . . ?
C35 C34 C33 118.3(5) . . ?
C39 C34 C33 123.2(5) . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.5(5) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 O4 125.9(5) . . ?
C37 C38 C39 121.8(5) . . ?
O4 C38 C39 112.3(5) . . ?
O3 C39 C38 117.0(5) . . ?
O3 C39 C34 124.5(4) . . ?
C38 C39 C34 118.4(5) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N13 C42 C43 107.1(5) . . ?
N13 C42 C41 125.8(5) . . ?
C43 C42 C41 127.1(6) . . ?
C44 C43 C42 107.6(6) . . ?
C44 C43 H43 126.2 . . ?
C42 C43 H43 126.2 . . ?
C43 C44 N14 107.6(5) . . ?
C43 C44 C45 130.6(6) . . ?
N14 C44 C45 121.8(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N15 C47 C48 108.9(5) . . ?
N15 C47 C46 124.0(6) . . ?
C48 C47 C46 127.1(6) . . ?
C49 C48 C47 107.5(5) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
N16 C49 C48 106.9(5) . . ?
N16 C49 C50 123.1(5) . . ?
C48 C49 C50 129.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N17 C52 C53 108.3(5) . . ?
N17 C52 C51 124.5(5) . . ?
C53 C52 C51 127.2(5) . . ?
C54 C53 C52 108.0(5) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
C53 C54 N18 107.2(5) . . ?
C53 C54 C55 130.0(5) . . ?
N18 C54 C55 122.7(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N19 C56 Fe2 175.9(5) . . ?
N20 C57 Fe2 175.3(5) . . ?
N21 C58 Fe2 178.3(5) . . ?
C2 N1 N2 106.8(5) . . ?
C2 N1 Fe1 135.6(4) . . ?
N2 N1 Fe1 117.6(4) . . ?
C4 N2 N1 109.5(5) . . ?
C4 N2 B1 131.6(5) . . ?
N1 N2 B1 118.8(5) . . ?
C7 N3 N4 107.4(5) . . ?
C7 N3 Fe1 134.2(5) . . ?
N4 N3 Fe1 117.7(3) . . ?
C9 N4 N3 108.8(5) . . ?
C9 N4 B1 132.7(5) . . ?
N3 N4 B1 118.3(4) . . ?
C12 N5 N6 106.6(4) . . ?
C12 N5 Fe1 135.3(4) . . ?
N6 N5 Fe1 117.6(3) . . ?
C14 N6 N5 109.9(4) . . ?
C14 N6 B1 131.5(5) . . ?
N5 N6 B1 118.6(4) . . ?
C26 N10 C27 125.6(5) . . ?
C26 N10 Cu1 123.7(4) . . ?
C27 N10 Cu1 110.1(4) . . ?
C33 N11 C32 123.8(4) . . ?
C33 N11 Cu1 125.4(3) . . ?
C32 N11 Cu1 110.7(3) . . ?
O7 N12 O5 122.3(5) . . ?
O7 N12 O6 121.5(5) . . ?
O5 N12 O6 116.3(5) . . ?
C42 N13 N14 108.1(5) . . ?
C42 N13 Fe2 133.9(4) . . ?
N14 N13 Fe2 118.1(3) . . ?
C44 N14 N13 109.6(5) . . ?
C44 N14 B2 131.2(5) . . ?
N13 N14 B2 119.1(4) . . ?
C47 N15 N16 106.2(4) . . ?
C47 N15 Fe2 135.8(4) . . ?
N16 N15 Fe2 118.1(3) . . ?
C49 N16 N15 110.4(4) . . ?
C49 N16 B2 131.3(5) . . ?
N15 N16 B2 118.3(4) . . ?
C52 N17 N18 106.2(4) . . ?
C52 N17 Fe2 135.5(4) . . ?
N18 N17 Fe2 118.2(3) . . ?
C54 N18 N17 110.2(4) . . ?
C54 N18 B2 131.4(5) . . ?
N17 N18 B2 118.4(4) . . ?
C21 O1 C19 116.4(4) . . ?
C21 O1 Dy1 119.2(3) . . ?
C19 O1 Dy1 122.9(3) . . ?
C20 O2 Cu1 119.0(3) . . ?
C20 O2 Dy1 127.5(3) . . ?
Cu1 O2 Dy1 104.95(14) . . ?
C39 O3 Cu1 125.0(3) . . ?
C39 O3 Dy1 129.0(3) . . ?
Cu1 O3 Dy1 105.69(15) . . ?
C38 O4 C40 114.7(4) . . ?
C38 O4 Dy1 119.7(3) . . ?
C40 O4 Dy1 125.5(3) . . ?
N12 O5 Dy1 96.9(3) . . ?
N12 O6 Dy1 95.6(3) . . ?
Dy1 O1W H1WA 119.9 . . ?
Dy1 O1W H1WB 131.7 . . ?
H1WA O1W H1WB 107.7 . . ?
Dy1 O2W H2WA 107.8 . . ?
Dy1 O2W H2WB 138.9 . . ?
H2WA O2W H2WB 107.7 . . ?
Dy1 O3W H3WA 129.3 . . ?
Dy1 O3W H3WB 113.4 . . ?
H3WA O3W H3WB 107.7 . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077

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

data_2-SS
_database_code_depnum_ccdc_archive 'CCDC 1537065'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cu Fe2 N21 O10 Tb'
_chemical_formula_weight         1581.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.5669(13)
_cell_length_b                   16.1004(16)
_cell_length_c                   17.8246(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.2710(10)
_cell_angle_gamma                90
_cell_volume                     3789.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4884
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.82

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'BLACK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.637
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20208
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12803
_reflns_number_gt                9657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.436 0.600 0.810 321 212 ' '
2 0.564 0.100 0.190 322 205 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0579P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.013(15)
_chemical_absolute_configuration S
_refine_ls_number_reflns         12803
_refine_ls_number_parameters     871
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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
Tb1 Tb 1.07158(3) 0.16888(3) 0.94163(2) 0.02897(13) Uani 1 1 d . . . . .
Cu1 Cu 0.83410(10) 0.09895(8) 0.93704(8) 0.0358(3) Uani 1 1 d . . . . .
Fe4 Fe 0.56773(11) 0.12429(10) 0.67525(9) 0.0346(4) Uani 1 1 d . . . . .
O1 O 0.9582(5) 0.0555(4) 0.9216(4) 0.0336(17) Uani 1 1 d . . . . .
O1W O 1.0719(5) 0.1299(5) 1.0703(4) 0.045(2) Uani 1 1 d D . . . .
H1WA H 1.1301 0.1184 1.0990 0.054 Uiso 1 1 d DR U . . .
H1WB H 1.0186 0.1295 1.0881 0.054 Uiso 1 1 d DR U . . .
O2 O 0.9100(5) 0.2009(4) 0.9618(4) 0.0310(16) Uani 1 1 d . . . . .
O2W O 0.9693(5) 0.1834(5) 0.8148(4) 0.044(2) Uani 1 1 d . . . . .
H2WA H 0.9733 0.2360 0.8121 0.053 Uiso 1 1 d R U . . .
H2WB H 1.0039 0.1627 0.7852 0.053 Uiso 1 1 d R U . . .
O3 O 1.0161(6) 0.3226(4) 0.9334(4) 0.0394(18) Uani 1 1 d . . . . .
O3W O 1.1754(5) 0.2146(5) 0.8606(4) 0.048(2) Uani 1 1 d . . . . .
H3WA H 1.1481 0.2608 0.8450 0.057 Uiso 1 1 d R U . . .
H3WB H 1.2319 0.2122 0.8477 0.057 Uiso 1 1 d R U . . .
O4 O 1.1297(5) 0.0311(5) 0.8915(4) 0.0362(17) Uani 1 1 d . . . . .
O5 O 1.3564(8) 0.2138(6) 1.0809(6) 0.087(3) Uani 1 1 d . . . . .
O6 O 1.2491(6) 0.1320(6) 1.0083(5) 0.048(2) Uani 1 1 d . . . . .
O7 O 1.2057(6) 0.2566(5) 1.0230(4) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.6391(6) 0.0950(6) 0.5938(5) 0.039(2) Uani 1 1 d . . . . .
N11 N 0.5935(6) 0.1189(6) 0.5185(5) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.5506(7) 0.2403(6) 0.6340(5) 0.035(2) Uani 1 1 d . . . . .
N13 N 0.5174(6) 0.2504(6) 0.5559(5) 0.038(2) Uani 1 1 d . . . . .
N14 N 0.4353(7) 0.0947(7) 0.6066(5) 0.048(3) Uani 1 1 d . . . . .
N15 N 0.4159(6) 0.1170(6) 0.5300(5) 0.044(2) Uani 1 1 d . . . . .
N16 N 0.5928(11) -0.0567(9) 0.7332(7) 0.076(4) Uani 1 1 d . . . . .
N17 N 0.7646(7) 0.1559(8) 0.7962(5) 0.053(3) Uani 1 1 d . . . . .
N18 N 0.4640(8) 0.1745(11) 0.8028(6) 0.075(3) Uani 1 1 d . . . . .
N19 N 0.7595(6) -0.0032(6) 0.9155(5) 0.035(2) Uani 1 1 d . . . . .
N20 N 0.7162(7) 0.1417(7) 0.9707(6) 0.042(3) Uani 1 1 d . . . . .
N21 N 1.2723(8) 0.2013(8) 1.0378(6) 0.050(3) Uani 1 1 d . . . . .
C19 C 0.7931(13) 0.0108(12) 0.6566(11) 0.097(7) Uani 1 1 d . . . . .
H19A H 0.8305 0.0530 0.6891 0.146 Uiso 1 1 calc R U . . .
H19B H 0.8391 -0.0248 0.6382 0.146 Uiso 1 1 calc R U . . .
H19C H 0.7550 -0.0213 0.6855 0.146 Uiso 1 1 calc R U . . .
C20 C 0.7217(9) 0.0509(8) 0.5891(8) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.7285(10) 0.0451(9) 0.5111(8) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.7788 0.0183 0.4926 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6451(10) 0.0875(9) 0.4675(8) 0.058(4) Uani 1 1 d . . . . .
C23 C 0.6125(12) 0.1038(12) 0.3831(8) 0.086(5) Uani 1 1 d . . . . .
H23A H 0.5435 0.0862 0.3647 0.129 Uiso 1 1 calc R U . . .
H23B H 0.6552 0.0735 0.3567 0.129 Uiso 1 1 calc R U . . .
H23C H 0.6177 0.1621 0.3736 0.129 Uiso 1 1 calc R U . . .
C24 C 0.6051(12) 0.3356(10) 0.7475(9) 0.070(5) Uani 1 1 d . . . . .
H24A H 0.5617 0.3113 0.7771 0.105 Uiso 1 1 calc R U . . .
H24B H 0.6075 0.3947 0.7549 0.105 Uiso 1 1 calc R U . . .
H24C H 0.6721 0.3130 0.7640 0.105 Uiso 1 1 calc R U . . .
C25 C 0.5642(9) 0.3163(7) 0.6629(8) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.5412(9) 0.3732(8) 0.6061(8) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.5445 0.4307 0.6115 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5121(9) 0.3293(8) 0.5386(7) 0.048(3) Uani 1 1 d . . . . .
C28 C 0.4781(11) 0.3609(9) 0.4516(8) 0.071(4) Uani 1 1 d . . . . .
H28A H 0.5113 0.3284 0.4196 0.107 Uiso 1 1 calc R U . . .
H28B H 0.4965 0.4182 0.4490 0.107 Uiso 1 1 calc R U . . .
H28C H 0.4060 0.3552 0.4340 0.107 Uiso 1 1 calc R U . . .
C29 C 0.3423(14) 0.0105(15) 0.6848(13) 0.134(9) Uani 1 1 d . . . . .
H29A H 0.3753 -0.0426 0.6919 0.201 Uiso 1 1 calc R U . . .
H29B H 0.2715 0.0035 0.6829 0.201 Uiso 1 1 calc R U . . .
H29C H 0.3719 0.0463 0.7270 0.201 Uiso 1 1 calc R U . . .
C30 C 0.3547(9) 0.0475(10) 0.6125(8) 0.057(4) Uani 1 1 d . . . . .
C31 C 0.2870(11) 0.0409(10) 0.5408(10) 0.071(4) Uani 1 1 d . . . . .
H31 H 0.2252 0.0132 0.5299 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3299(9) 0.0834(9) 0.4901(8) 0.058(4) Uani 1 1 d . . . . .
C33 C 0.2984(12) 0.0932(11) 0.4033(9) 0.100(6) Uani 1 1 d . . . . .
H33A H 0.2958 0.1511 0.3903 0.150 Uiso 1 1 calc R U . . .
H33B H 0.2328 0.0687 0.3846 0.150 Uiso 1 1 calc R U . . .
H33C H 0.3468 0.0658 0.3800 0.150 Uiso 1 1 calc R U . . .
C34 C 0.5841(10) 0.0094(9) 0.7127(8) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.6909(8) 0.1460(6) 0.7497(6) 0.035(3) Uani 1 1 d . . . . .
C36 C 0.5036(9) 0.1528(9) 0.7556(7) 0.050(4) Uani 1 1 d . . . . .
C37 C 0.9703(8) -0.0194(7) 0.8939(6) 0.031(2) Uani 1 1 d . . . . .
C38 C 1.0641(9) -0.0365(7) 0.8778(6) 0.034(3) Uani 1 1 d . . . . .
C39 C 1.0864(9) -0.1141(8) 0.8551(7) 0.047(3) Uani 1 1 d . . . . .
H39 H 1.1499 -0.1244 0.8456 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0154(9) -0.1772(7) 0.8462(7) 0.047(3) Uani 1 1 d . . . . .
H40 H 1.0317 -0.2305 0.8328 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9210(9) -0.1603(7) 0.8573(6) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.8720 -0.2018 0.8487 0.052 Uiso 1 1 calc R U . . .
C42 C 0.8967(8) -0.0820(7) 0.8814(6) 0.034(3) Uani 1 1 d . . . . .
C43 C 0.7939(9) -0.0688(7) 0.8913(6) 0.040(3) Uani 1 1 d . . . . .
H43 H 0.7490 -0.1130 0.8786 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6516(8) 0.0075(8) 0.9196(7) 0.041(3) Uani 1 1 d . . . . .
H44 H 0.6150 0.0324 0.8710 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5969(9) -0.0709(9) 0.9322(8) 0.057(4) Uani 1 1 d . . . . .
H45A H 0.6331 -0.0983 0.9789 0.068 Uiso 1 1 calc R U . . .
H45B H 0.5939 -0.1086 0.8893 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4901(10) -0.0493(10) 0.9391(10) 0.076(5) Uani 1 1 d . . . . .
H46A H 0.4564 -0.0992 0.9508 0.091 Uiso 1 1 calc R U . . .
H46B H 0.4519 -0.0277 0.8902 0.091 Uiso 1 1 calc R U . . .
C47 C 0.4915(10) 0.0155(10) 1.0025(9) 0.065(4) Uani 1 1 d . . . . .
H47A H 0.4223 0.0301 1.0031 0.078 Uiso 1 1 calc R U . . .
H47B H 0.5224 -0.0089 1.0521 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5477(9) 0.0929(9) 0.9923(8) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.5509 0.1293 1.0361 0.066 Uiso 1 1 calc R U . . .
H48B H 0.5122 0.1219 0.9463 0.066 Uiso 1 1 calc R U . . .
C49 C 0.6528(8) 0.0718(8) 0.9853(6) 0.041(3) Uani 1 1 d . . . . .
H49 H 0.6876 0.0459 1.0339 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6982(9) 0.2177(9) 0.9735(7) 0.044(3) Uani 1 1 d . . . . .
H50 H 0.6378 0.2322 0.9863 0.053 Uiso 1 1 calc R U . . .
C51 C 0.7612(8) 0.2850(8) 0.9591(6) 0.039(3) Uani 1 1 d . . . . .
C52 C 0.7177(9) 0.3640(8) 0.9461(7) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.6508 0.3725 0.9488 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7764(11) 0.4306(8) 0.9289(8) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.7482 0.4834 0.9219 0.077 Uiso 1 1 calc R U . . .
C54 C 0.8730(10) 0.4191(8) 0.9225(8) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.9091 0.4635 0.9089 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9189(9) 0.3416(7) 0.9361(6) 0.041(3) Uani 1 1 d . . . . .
C56 C 0.8631(8) 0.2728(6) 0.9525(6) 0.028(2) Uani 1 1 d . . . . .
C57 C 1.2290(8) 0.0169(8) 0.8748(7) 0.047(3) Uani 1 1 d . . . . .
H57A H 1.2652 -0.0240 0.9096 0.070 Uiso 1 1 calc R U . . .
H57B H 1.2667 0.0679 0.8810 0.070 Uiso 1 1 calc R U . . .
H57C H 1.2203 -0.0025 0.8227 0.070 Uiso 1 1 calc R U . . .
C58 C 1.0709(10) 0.3864(8) 0.9069(7) 0.046(3) Uani 1 1 d . . . . .
H58A H 1.0353 0.4037 0.8564 0.070 Uiso 1 1 calc R U . . .
H58B H 1.1368 0.3662 0.9047 0.070 Uiso 1 1 calc R U . . .
H58C H 1.0781 0.4328 0.9416 0.070 Uiso 1 1 calc R U . . .
B2 B 0.4987(9) 0.1724(13) 0.5042(6) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.4764 0.1951 0.4473 0.051 Uiso 1 1 d R U . . .
Fe3 Fe 0.03394(12) 0.41916(10) 0.60425(9) 0.0339(4) Uani 1 1 d . . . . .
N1 N 0.1158(7) 0.3612(6) 0.5408(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.0794(7) 0.3595(6) 0.4639(5) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.0101(7) 0.5125(6) 0.5279(6) 0.046(3) Uani 1 1 d . . . . .
N4 N -0.0159(7) 0.4926(6) 0.4513(5) 0.040(2) Uani 1 1 d . . . . .
N5 N -0.0909(7) 0.3638(6) 0.5418(5) 0.042(2) Uani 1 1 d . . . . .
N6 N -0.1037(7) 0.3601(6) 0.4644(6) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.0691(9) 0.2790(7) 0.7228(6) 0.059(3) Uani 1 1 d . . . . .
N8 N 0.2196(10) 0.5029(9) 0.7121(8) 0.084(4) Uani 1 1 d . . . . .
N9 N -0.0762(9) 0.5060(8) 0.7149(6) 0.069(3) Uani 1 1 d . . . . .
C1 C 0.2716(9) 0.3050(9) 0.6332(7) 0.060(4) Uani 1 1 d . . . . .
H1A H 0.2922 0.3577 0.6569 0.090 Uiso 1 1 calc R U . . .
H1B H 0.3303 0.2742 0.6283 0.090 Uiso 1 1 calc R U . . .
H1C H 0.2354 0.2744 0.6646 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2052(8) 0.3185(8) 0.5562(7) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.2214(10) 0.2917(8) 0.4863(8) 0.056(4) Uani 1 1 d . . . . .
H3 H 0.2768 0.2607 0.4800 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1455(9) 0.3170(7) 0.4296(7) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.1270(12) 0.3022(11) 0.3445(7) 0.075(5) Uani 1 1 d . . . . .
H5A H 0.1906 0.2964 0.3301 0.113 Uiso 1 1 calc R U . . .
H5B H 0.0904 0.3484 0.3174 0.113 Uiso 1 1 calc R U . . .
H5C H 0.0879 0.2524 0.3314 0.113 Uiso 1 1 calc R U . . .
C6 C 0.0373(13) 0.6428(8) 0.6023(9) 0.083(5) Uani 1 1 d . . . . .
H6A H 0.0460 0.6055 0.6453 0.125 Uiso 1 1 calc R U . . .
H6B H -0.0166 0.6810 0.6038 0.125 Uiso 1 1 calc R U . . .
H6C H 0.0989 0.6732 0.6049 0.125 Uiso 1 1 calc R U . . .
C7 C 0.0124(9) 0.5959(8) 0.5312(8) 0.051(3) Uani 1 1 d . . . . .
C8 C -0.0143(9) 0.6285(9) 0.4590(8) 0.061(4) Uani 1 1 d . . . . .
H8 H -0.0194 0.6845 0.4459 0.073 Uiso 1 1 calc R U . . .
C9 C -0.0322(9) 0.5630(9) 0.4099(8) 0.054(4) Uani 1 1 d . . . . .
C10 C -0.0662(12) 0.5578(11) 0.3208(8) 0.080(5) Uani 1 1 d . . . . .
H10A H -0.0558 0.5023 0.3043 0.120 Uiso 1 1 calc R U . . .
H10B H -0.0272 0.5960 0.2981 0.120 Uiso 1 1 calc R U . . .
H10C H -0.1367 0.5717 0.3047 0.120 Uiso 1 1 calc R U . . .
C11 C -0.1847(13) 0.3080(13) 0.6387(9) 0.086(6) Uani 1 1 d . . . . .
H11A H -0.2426 0.3391 0.6453 0.129 Uiso 1 1 calc R U . . .
H11B H -0.1255 0.3268 0.6753 0.129 Uiso 1 1 calc R U . . .
H11C H -0.1953 0.2501 0.6468 0.129 Uiso 1 1 calc R U . . .
C12 C -0.1701(9) 0.3210(9) 0.5571(9) 0.057(4) Uani 1 1 d . . . . .
C13 C -0.2318(10) 0.2956(9) 0.4887(10) 0.069(5) Uani 1 1 d . . . . .
H13 H -0.2922 0.2663 0.4831 0.083 Uiso 1 1 calc R U . . .
C14 C -0.1909(10) 0.3197(8) 0.4329(8) 0.054(3) Uani 1 1 d . . . . .
C15 C -0.2286(10) 0.3051(10) 0.3470(9) 0.078(5) Uani 1 1 d . . . . .
H15A H -0.1738 0.2853 0.3260 0.116 Uiso 1 1 calc R U . . .
H15B H -0.2539 0.3563 0.3222 0.116 Uiso 1 1 calc R U . . .
H15C H -0.2818 0.2645 0.3383 0.116 Uiso 1 1 calc R U . . .
C16 C 0.0566(9) 0.3303(8) 0.6776(7) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.1519(10) 0.4705(9) 0.6681(8) 0.053(3) Uani 1 1 d . . . . .
C18 C -0.0395(9) 0.4743(8) 0.6713(8) 0.049(3) Uani 1 1 d . . . . .
B1 B -0.0237(11) 0.4001(10) 0.4296(9) 0.046(4) Uani 1 1 d . . . . .
H1 H -0.0558 0.3909 0.3574 0.056 Uiso 1 1 d 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
Tb1 O3W 2.355(7) . ?
Tb1 O2 2.359(6) . ?
Tb1 O1 2.361(7) . ?
Tb1 O1W 2.377(7) . ?
Tb1 O2W 2.378(6) . ?
Tb1 O7 2.490(7) . ?
Tb1 O6 2.500(8) . ?
Tb1 O3 2.581(7) . ?
Tb1 O4 2.581(7) . ?
Tb1 Cu1 3.3961(14) . ?
Cu1 O1 1.902(7) . ?
Cu1 N19 1.923(10) . ?
Cu1 O2 1.934(7) . ?
Cu1 N20 1.958(10) . ?
Fe4 C36 1.895(13) . ?
Fe4 C35 1.913(11) . ?
Fe4 C34 1.962(16) . ?
Fe4 N10 1.979(9) . ?
Fe4 N14 1.986(9) . ?
Fe4 N12 2.001(9) . ?
O1 C37 1.326(12) . ?
O1W H1WA 0.8572 . ?
O1W H1WB 0.8544 . ?
O2 C56 1.314(11) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8498 . ?
O3 C55 1.365(14) . ?
O3 C58 1.412(13) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4 C38 1.393(13) . ?
O4 C57 1.463(12) . ?
O5 N21 1.238(13) . ?
O6 N21 1.243(12) . ?
O7 N21 1.252(13) . ?
N10 C20 1.345(14) . ?
N10 N11 1.397(12) . ?
N11 C22 1.365(15) . ?
N11 B2 1.521(18) . ?
N12 C25 1.325(14) . ?
N12 N13 1.371(12) . ?
N13 C27 1.305(15) . ?
N13 B2 1.54(2) . ?
N14 C30 1.355(15) . ?
N14 N15 1.378(13) . ?
N15 C32 1.333(14) . ?
N15 B2 1.582(17) . ?
N16 C34 1.122(17) . ?
N17 C35 1.154(12) . ?
N18 C36 1.151(14) . ?
N19 C43 1.269(14) . ?
N19 C44 1.493(13) . ?
N20 C50 1.250(15) . ?
N20 C49 1.476(14) . ?
C19 C20 1.505(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.417(18) . ?
C21 C22 1.396(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.490(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.513(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.348(17) . ?
C26 C27 1.373(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.597(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.46(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.395(19) . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.516(19) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 C38 1.395(15) . ?
C37 C42 1.401(15) . ?
C38 C39 1.368(16) . ?
C39 C40 1.384(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.461(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.507(16) . ?
C44 C49 1.560(16) . ?
C44 H44 0.9800 . ?
C45 C46 1.522(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.54(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.493(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.498(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49 0.9800 . ?
C50 C51 1.439(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.399(16) . ?
C51 C56 1.427(15) . ?
C52 C53 1.411(19) . ?
C52 H52 0.9300 . ?
C53 C54 1.354(18) . ?
C53 H53 0.9300 . ?
C54 C55 1.391(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.410(15) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
B2 H2 1.0549 . ?
Fe3 C16 1.914(13) . ?
Fe3 C17 1.924(14) . ?
Fe3 C18 1.939(14) . ?
Fe3 N1 1.989(9) . ?
Fe3 N3 2.004(10) . ?
Fe3 N5 2.009(9) . ?
N1 N2 1.346(12) . ?
N1 C2 1.367(14) . ?
N2 C4 1.379(14) . ?
N2 B1 1.537(17) . ?
N3 C7 1.344(15) . ?
N3 N4 1.368(13) . ?
N4 C9 1.342(15) . ?
N4 B1 1.537(19) . ?
N5 N6 1.351(12) . ?
N5 C12 1.357(15) . ?
N6 C14 1.355(15) . ?
N6 B1 1.511(18) . ?
N7 C16 1.140(14) . ?
N8 C17 1.183(17) . ?
N9 C18 1.135(15) . ?
C1 C2 1.474(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.383(16) . ?
C3 C4 1.331(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.499(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.447(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.361(17) . ?
C8 C9 1.354(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.553(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.526(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.37(2) . ?
C13 C14 1.303(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.518(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 H1 1.2698 . ?

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
O3W Tb1 O2 137.1(2) . . ?
O3W Tb1 O1 127.5(3) . . ?
O2 Tb1 O1 66.2(2) . . ?
O3W Tb1 O1W 143.6(3) . . ?
O2 Tb1 O1W 72.9(2) . . ?
O1 Tb1 O1W 78.4(3) . . ?
O3W Tb1 O2W 71.7(2) . . ?
O2 Tb1 O2W 76.3(2) . . ?
O1 Tb1 O2W 73.4(3) . . ?
O1W Tb1 O2W 144.6(2) . . ?
O3W Tb1 O7 73.7(3) . . ?
O2 Tb1 O7 111.6(3) . . ?
O1 Tb1 O7 152.9(3) . . ?
O1W Tb1 O7 75.4(3) . . ?
O2W Tb1 O7 133.4(3) . . ?
O3W Tb1 O6 73.7(3) . . ?
O2 Tb1 O6 143.8(3) . . ?
O1 Tb1 O6 114.3(3) . . ?
O1W Tb1 O6 72.0(3) . . ?
O2W Tb1 O6 139.8(3) . . ?
O7 Tb1 O6 50.4(3) . . ?
O3W Tb1 O3 82.7(3) . . ?
O2 Tb1 O3 62.0(2) . . ?
O1 Tb1 O3 124.2(2) . . ?
O1W Tb1 O3 104.1(3) . . ?
O2W Tb1 O3 75.7(3) . . ?
O7 Tb1 O3 69.7(3) . . ?
O6 Tb1 O3 119.4(3) . . ?
O3W Tb1 O4 77.5(3) . . ?
O2 Tb1 O4 127.5(2) . . ?
O1 Tb1 O4 61.5(2) . . ?
O1W Tb1 O4 100.0(3) . . ?
O2W Tb1 O4 85.0(3) . . ?
O7 Tb1 O4 116.6(2) . . ?
O6 Tb1 O4 67.8(3) . . ?
O3 Tb1 O4 155.8(2) . . ?
O3W Tb1 Cu1 141.87(18) . . ?
O2 Tb1 Cu1 33.52(16) . . ?
O1 Tb1 Cu1 32.73(17) . . ?
O1W Tb1 Cu1 74.18(18) . . ?
O2W Tb1 Cu1 70.51(17) . . ?
O7 Tb1 Cu1 139.87(19) . . ?
O6 Tb1 Cu1 137.5(2) . . ?
O3 Tb1 Cu1 93.08(17) . . ?
O4 Tb1 Cu1 94.04(15) . . ?
O1 Cu1 N19 95.7(3) . . ?
O1 Cu1 O2 84.4(3) . . ?
N19 Cu1 O2 178.4(3) . . ?
O1 Cu1 N20 170.8(4) . . ?
N19 Cu1 N20 86.1(4) . . ?
O2 Cu1 N20 93.5(4) . . ?
O1 Cu1 Tb1 42.2(2) . . ?
N19 Cu1 Tb1 137.8(3) . . ?
O2 Cu1 Tb1 42.3(2) . . ?
N20 Cu1 Tb1 135.5(3) . . ?
C36 Fe4 C35 84.9(5) . . ?
C36 Fe4 C34 90.4(6) . . ?
C35 Fe4 C34 85.6(5) . . ?
C36 Fe4 N10 178.1(4) . . ?
C35 Fe4 N10 93.2(4) . . ?
C34 Fe4 N10 89.3(5) . . ?
C36 Fe4 N14 90.9(5) . . ?
C35 Fe4 N14 173.9(4) . . ?
C34 Fe4 N14 89.9(5) . . ?
N10 Fe4 N14 91.0(4) . . ?
C36 Fe4 N12 91.0(5) . . ?
C35 Fe4 N12 95.4(4) . . ?
C34 Fe4 N12 178.4(5) . . ?
N10 Fe4 N12 89.3(4) . . ?
N14 Fe4 N12 89.2(4) . . ?
C37 O1 Cu1 125.2(6) . . ?
C37 O1 Tb1 128.9(6) . . ?
Cu1 O1 Tb1 105.1(3) . . ?
Tb1 O1W H1WA 115.6 . . ?
Tb1 O1W H1WB 123.1 . . ?
H1WA O1W H1WB 121.3 . . ?
C56 O2 Cu1 120.2(7) . . ?
C56 O2 Tb1 127.8(7) . . ?
Cu1 O2 Tb1 104.1(3) . . ?
Tb1 O2W H2WA 96.9 . . ?
Tb1 O2W H2WB 105.4 . . ?
H2WA O2W H2WB 107.7 . . ?
C55 O3 C58 115.8(9) . . ?
C55 O3 Tb1 119.0(6) . . ?
C58 O3 Tb1 123.2(7) . . ?
Tb1 O3W H3WA 101.4 . . ?
Tb1 O3W H3WB 148.8 . . ?
H3WA O3W H3WB 107.7 . . ?
C38 O4 C57 115.1(9) . . ?
C38 O4 Tb1 119.9(6) . . ?
C57 O4 Tb1 125.0(6) . . ?
N21 O6 Tb1 96.3(7) . . ?
N21 O7 Tb1 96.6(7) . . ?
C20 N10 N11 106.1(9) . . ?
C20 N10 Fe4 136.6(8) . . ?
N11 N10 Fe4 117.1(6) . . ?
C22 N11 N10 110.9(9) . . ?
C22 N11 B2 129.9(10) . . ?
N10 N11 B2 119.2(8) . . ?
C25 N12 N13 105.7(10) . . ?
C25 N12 Fe4 136.5(8) . . ?
N13 N12 Fe4 117.9(7) . . ?
C27 N13 N12 110.0(9) . . ?
C27 N13 B2 131.2(10) . . ?
N12 N13 B2 118.7(10) . . ?
C30 N14 N15 104.4(9) . . ?
C30 N14 Fe4 136.0(9) . . ?
N15 N14 Fe4 119.2(7) . . ?
C32 N15 N14 111.5(11) . . ?
C32 N15 B2 131.8(11) . . ?
N14 N15 B2 116.6(8) . . ?
C43 N19 C44 123.6(10) . . ?
C43 N19 Cu1 124.2(8) . . ?
C44 N19 Cu1 111.6(7) . . ?
C50 N20 C49 127.7(12) . . ?
C50 N20 Cu1 122.5(9) . . ?
C49 N20 Cu1 109.6(8) . . ?
O5 N21 O6 121.1(11) . . ?
O5 N21 O7 122.2(12) . . ?
O6 N21 O7 116.7(10) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 C21 109.7(11) . . ?
N10 C20 C19 124.7(13) . . ?
C21 C20 C19 125.5(12) . . ?
C22 C21 C20 106.8(11) . . ?
C22 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
N11 C22 C21 106.4(11) . . ?
N11 C22 C23 121.9(13) . . ?
C21 C22 C23 131.6(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C25 C26 110.3(12) . . ?
N12 C25 C24 124.3(12) . . ?
C26 C25 C24 125.3(12) . . ?
C25 C26 C27 106.2(12) . . ?
C25 C26 H26 126.9 . . ?
C27 C26 H26 126.9 . . ?
N13 C27 C26 107.8(11) . . ?
N13 C27 C28 121.8(11) . . ?
C26 C27 C28 130.3(12) . . ?
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 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 C30 C31 110.2(12) . . ?
N14 C30 C29 123.6(13) . . ?
C31 C30 C29 126.2(13) . . ?
C32 C31 C30 106.1(12) . . ?
C32 C31 H31 127.0 . . ?
C30 C31 H31 127.0 . . ?
N15 C32 C31 107.7(12) . . ?
N15 C32 C33 120.6(14) . . ?
C31 C32 C33 131.7(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N16 C34 Fe4 179.1(14) . . ?
N17 C35 Fe4 177.1(10) . . ?
N18 C36 Fe4 176.2(14) . . ?
O1 C37 C38 116.9(10) . . ?
O1 C37 C42 124.7(9) . . ?
C38 C37 C42 118.4(10) . . ?
C39 C38 O4 126.1(11) . . ?
C39 C38 C37 121.1(11) . . ?
O4 C38 C37 112.7(10) . . ?
C38 C39 C40 120.6(11) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.2(11) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 121.4(11) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 119.3(10) . . ?
C41 C42 C43 118.0(10) . . ?
C37 C42 C43 122.8(10) . . ?
N19 C43 C42 126.7(11) . . ?
N19 C43 H43 116.7 . . ?
C42 C43 H43 116.7 . . ?
N19 C44 C45 115.6(10) . . ?
N19 C44 C49 105.8(9) . . ?
C45 C44 C49 111.4(10) . . ?
N19 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C49 C44 H44 107.9 . . ?
C44 C45 C46 109.3(11) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 111.3(12) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 113.4(11) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 110.2(11) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N20 C49 C48 116.5(10) . . ?
N20 C49 C44 106.2(9) . . ?
C48 C49 C44 111.5(9) . . ?
N20 C49 H49 107.4 . . ?
C48 C49 H49 107.4 . . ?
C44 C49 H49 107.4 . . ?
N20 C50 C51 126.9(12) . . ?
N20 C50 H50 116.6 . . ?
C51 C50 H50 116.6 . . ?
C52 C51 C56 119.4(11) . . ?
C52 C51 C50 117.9(11) . . ?
C56 C51 C50 122.5(11) . . ?
C51 C52 C53 119.3(12) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 121.3(12) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 120.8(13) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
O3 C55 C54 126.4(11) . . ?
O3 C55 C56 113.6(9) . . ?
C54 C55 C56 120.0(12) . . ?
O2 C56 C55 116.8(10) . . ?
O2 C56 C51 124.1(10) . . ?
C55 C56 C51 119.1(10) . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N11 B2 N13 110.1(9) . . ?
N11 B2 N15 105.2(13) . . ?
N13 B2 N15 108.5(9) . . ?
N11 B2 H2 113.6 . . ?
N13 B2 H2 105.3 . . ?
N15 B2 H2 114.1 . . ?
C16 Fe3 C17 86.3(5) . . ?
C16 Fe3 C18 86.9(5) . . ?
C17 Fe3 C18 85.1(6) . . ?
C16 Fe3 N1 90.8(4) . . ?
C17 Fe3 N1 92.3(5) . . ?
C18 Fe3 N1 176.7(4) . . ?
C16 Fe3 N3 179.7(5) . . ?
C17 Fe3 N3 93.6(5) . . ?
C18 Fe3 N3 92.8(5) . . ?
N1 Fe3 N3 89.4(4) . . ?
C16 Fe3 N5 91.7(5) . . ?
C17 Fe3 N5 177.5(5) . . ?
C18 Fe3 N5 93.3(5) . . ?
N1 Fe3 N5 89.2(4) . . ?
N3 Fe3 N5 88.4(4) . . ?
N2 N1 C2 107.1(9) . . ?
N2 N1 Fe3 117.8(7) . . ?
C2 N1 Fe3 135.0(8) . . ?
N1 N2 C4 109.8(9) . . ?
N1 N2 B1 118.9(10) . . ?
C4 N2 B1 131.3(10) . . ?
C7 N3 N4 106.0(10) . . ?
C7 N3 Fe3 136.1(9) . . ?
N4 N3 Fe3 117.9(7) . . ?
C9 N4 N3 108.8(11) . . ?
C9 N4 B1 133.5(11) . . ?
N3 N4 B1 117.7(9) . . ?
N6 N5 C12 105.2(10) . . ?
N6 N5 Fe3 118.7(7) . . ?
C12 N5 Fe3 136.0(9) . . ?
N5 N6 C14 109.8(10) . . ?
N5 N6 B1 117.6(10) . . ?
C14 N6 B1 132.6(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.1(10) . . ?
N1 C2 C1 125.8(10) . . ?
C3 C2 C1 127.1(11) . . ?
C4 C3 C2 109.5(11) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
C3 C4 N2 106.5(10) . . ?
C3 C4 C5 129.9(12) . . ?
N2 C4 C5 123.6(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110.1(12) . . ?
N3 C7 C6 124.0(12) . . ?
C8 C7 C6 125.8(13) . . ?
C9 C8 C7 106.3(12) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N4 C9 C8 108.7(12) . . ?
N4 C9 C10 119.2(13) . . ?
C8 C9 C10 132.1(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.7(12) . . ?
N5 C12 C11 122.9(13) . . ?
C13 C12 C11 128.3(13) . . ?
C14 C13 C12 108.1(12) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
C13 C14 N6 108.2(12) . . ?
C13 C14 C15 128.3(13) . . ?
N6 C14 C15 123.5(13) . . ?
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 . . ?
N7 C16 Fe3 177.8(12) . . ?
N8 C17 Fe3 174.2(13) . . ?
N9 C18 Fe3 174.8(12) . . ?
N6 B1 N2 109.2(11) . . ?
N6 B1 N4 108.9(10) . . ?
N2 B1 N4 108.0(11) . . ?
N6 B1 H1 104.7 . . ?
N2 B1 H1 115.1 . . ?
N4 B1 H1 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N10 N11 C22 2.2(13) . . . . ?
Fe4 N10 N11 C22 -173.8(8) . . . . ?
C20 N10 N11 B2 -178.3(11) . . . . ?
Fe4 N10 N11 B2 5.8(14) . . . . ?
C25 N12 N13 C27 0.5(12) . . . . ?
Fe4 N12 N13 C27 -178.9(8) . . . . ?
C25 N12 N13 B2 177.4(9) . . . . ?
Fe4 N12 N13 B2 -2.0(11) . . . . ?
C30 N14 N15 C32 -1.9(14) . . . . ?
Fe4 N14 N15 C32 171.9(8) . . . . ?
C30 N14 N15 B2 -179.2(12) . . . . ?
Fe4 N14 N15 B2 -5.3(14) . . . . ?
Tb1 O6 N21 O5 177.3(11) . . . . ?
Tb1 O6 N21 O7 -1.2(12) . . . . ?
Tb1 O7 N21 O5 -177.3(11) . . . . ?
Tb1 O7 N21 O6 1.2(12) . . . . ?
N11 N10 C20 C21 -1.0(14) . . . . ?
Fe4 N10 C20 C21 173.8(9) . . . . ?
N11 N10 C20 C19 -178.5(14) . . . . ?
Fe4 N10 C20 C19 -4(2) . . . . ?
N10 C20 C21 C22 -0.5(16) . . . . ?
C19 C20 C21 C22 177.0(15) . . . . ?
N10 N11 C22 C21 -2.5(14) . . . . ?
B2 N11 C22 C21 178.1(13) . . . . ?
N10 N11 C22 C23 -179.9(12) . . . . ?
B2 N11 C22 C23 1(2) . . . . ?
C20 C21 C22 N11 1.8(15) . . . . ?
C20 C21 C22 C23 178.9(15) . . . . ?
N13 N12 C25 C26 -0.2(13) . . . . ?
Fe4 N12 C25 C26 179.0(9) . . . . ?
N13 N12 C25 C24 -177.3(12) . . . . ?
Fe4 N12 C25 C24 2(2) . . . . ?
N12 C25 C26 C27 -0.1(14) . . . . ?
C24 C25 C26 C27 176.9(13) . . . . ?
N12 N13 C27 C26 -0.5(13) . . . . ?
B2 N13 C27 C26 -176.9(10) . . . . ?
N12 N13 C27 C28 178.6(10) . . . . ?
B2 N13 C27 C28 2.2(19) . . . . ?
C25 C26 C27 N13 0.4(14) . . . . ?
C25 C26 C27 C28 -178.6(12) . . . . ?
N15 N14 C30 C31 0.0(15) . . . . ?
Fe4 N14 C30 C31 -172.3(10) . . . . ?
N15 N14 C30 C29 -179.3(16) . . . . ?
Fe4 N14 C30 C29 8(3) . . . . ?
N14 C30 C31 C32 1.8(17) . . . . ?
C29 C30 C31 C32 -178.9(18) . . . . ?
N14 N15 C32 C31 3.1(15) . . . . ?
B2 N15 C32 C31 179.8(14) . . . . ?
N14 N15 C32 C33 -174.4(12) . . . . ?
B2 N15 C32 C33 2(2) . . . . ?
C30 C31 C32 N15 -2.9(16) . . . . ?
C30 C31 C32 C33 174.1(15) . . . . ?
Cu1 O1 C37 C38 172.4(7) . . . . ?
Tb1 O1 C37 C38 3.7(13) . . . . ?
Cu1 O1 C37 C42 -8.8(14) . . . . ?
Tb1 O1 C37 C42 -177.5(8) . . . . ?
C57 O4 C38 C39 4.0(15) . . . . ?
Tb1 O4 C38 C39 -176.5(9) . . . . ?
C57 O4 C38 C37 -179.4(9) . . . . ?
Tb1 O4 C38 C37 0.1(12) . . . . ?
O1 C37 C38 C39 174.7(10) . . . . ?
C42 C37 C38 C39 -4.2(16) . . . . ?
O1 C37 C38 O4 -2.1(14) . . . . ?
C42 C37 C38 O4 179.0(9) . . . . ?
O4 C38 C39 C40 177.5(11) . . . . ?
C37 C38 C39 C40 1.2(18) . . . . ?
C38 C39 C40 C41 2.7(19) . . . . ?
C39 C40 C41 C42 -3.5(18) . . . . ?
C40 C41 C42 C37 0.5(17) . . . . ?
C40 C41 C42 C43 179.5(11) . . . . ?
O1 C37 C42 C41 -175.4(10) . . . . ?
C38 C37 C42 C41 3.3(16) . . . . ?
O1 C37 C42 C43 5.6(17) . . . . ?
C38 C37 C42 C43 -175.7(10) . . . . ?
C44 N19 C43 C42 176.2(10) . . . . ?
Cu1 N19 C43 C42 5.4(16) . . . . ?
C41 C42 C43 N19 177.1(11) . . . . ?
C37 C42 C43 N19 -3.9(18) . . . . ?
C43 N19 C44 C45 29.3(16) . . . . ?
Cu1 N19 C44 C45 -158.9(9) . . . . ?
C43 N19 C44 C49 153.2(10) . . . . ?
Cu1 N19 C44 C49 -35.1(10) . . . . ?
N19 C44 C45 C46 177.2(11) . . . . ?
C49 C44 C45 C46 56.3(14) . . . . ?
C44 C45 C46 C47 -55.0(16) . . . . ?
C45 C46 C47 C48 55.3(17) . . . . ?
C46 C47 C48 C49 -54.5(16) . . . . ?
C50 N20 C49 C48 10.4(19) . . . . ?
Cu1 N20 C49 C48 -165.3(8) . . . . ?
C50 N20 C49 C44 135.3(14) . . . . ?
Cu1 N20 C49 C44 -40.4(10) . . . . ?
C47 C48 C49 N20 176.8(10) . . . . ?
C47 C48 C49 C44 54.6(14) . . . . ?
N19 C44 C49 N20 48.3(11) . . . . ?
C45 C44 C49 N20 174.7(10) . . . . ?
N19 C44 C49 C48 176.2(10) . . . . ?
C45 C44 C49 C48 -57.3(13) . . . . ?
C49 N20 C50 C51 179.9(10) . . . . ?
Cu1 N20 C50 C51 -5(2) . . . . ?
N20 C50 C51 C52 164.3(14) . . . . ?
N20 C50 C51 C56 -11(2) . . . . ?
C56 C51 C52 C53 -1.7(18) . . . . ?
C50 C51 C52 C53 -177.6(11) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C52 C53 C54 C55 -3(2) . . . . ?
C58 O3 C55 C54 -6.6(16) . . . . ?
Tb1 O3 C55 C54 -171.1(9) . . . . ?
C58 O3 C55 C56 171.7(9) . . . . ?
Tb1 O3 C55 C56 7.2(12) . . . . ?
C53 C54 C55 O3 -178.3(12) . . . . ?
C53 C54 C55 C56 3.6(19) . . . . ?
Cu1 O2 C56 C55 -151.1(7) . . . . ?
Tb1 O2 C56 C55 -7.1(13) . . . . ?
Cu1 O2 C56 C51 29.8(13) . . . . ?
Tb1 O2 C56 C51 173.8(7) . . . . ?
O3 C55 C56 O2 -0.9(14) . . . . ?
C54 C55 C56 O2 177.5(10) . . . . ?
O3 C55 C56 C51 178.3(9) . . . . ?
C54 C55 C56 C51 -3.3(16) . . . . ?
C52 C51 C56 O2 -178.4(10) . . . . ?
C50 C51 C56 O2 -2.8(17) . . . . ?
C52 C51 C56 C55 2.5(16) . . . . ?
C50 C51 C56 C55 178.1(10) . . . . ?
C22 N11 B2 N13 -127.5(12) . . . . ?
N10 N11 B2 N13 53.1(14) . . . . ?
C22 N11 B2 N15 115.8(12) . . . . ?
N10 N11 B2 N15 -63.6(13) . . . . ?
C27 N13 B2 N11 120.9(13) . . . . ?
N12 N13 B2 N11 -55.2(12) . . . . ?
C27 N13 B2 N15 -124.4(13) . . . . ?
N12 N13 B2 N15 59.4(12) . . . . ?
C32 N15 B2 N11 -113.6(13) . . . . ?
N14 N15 B2 N11 63.0(13) . . . . ?
C32 N15 B2 N13 128.6(12) . . . . ?
N14 N15 B2 N13 -54.8(14) . . . . ?
C2 N1 N2 C4 -0.8(13) . . . . ?
Fe3 N1 N2 C4 -179.9(7) . . . . ?
C2 N1 N2 B1 177.6(11) . . . . ?
Fe3 N1 N2 B1 -1.5(14) . . . . ?
C7 N3 N4 C9 -2.1(13) . . . . ?
Fe3 N3 N4 C9 177.7(7) . . . . ?
C7 N3 N4 B1 179.5(10) . . . . ?
Fe3 N3 N4 B1 -0.6(13) . . . . ?
C12 N5 N6 C14 2.9(13) . . . . ?
Fe3 N5 N6 C14 179.2(8) . . . . ?
C12 N5 N6 B1 -177.7(10) . . . . ?
Fe3 N5 N6 B1 -1.4(13) . . . . ?
N2 N1 C2 C3 0.3(14) . . . . ?
Fe3 N1 C2 C3 179.2(9) . . . . ?
N2 N1 C2 C1 179.7(12) . . . . ?
Fe3 N1 C2 C1 -1(2) . . . . ?
N1 C2 C3 C4 0.4(15) . . . . ?
C1 C2 C3 C4 -179.0(13) . . . . ?
C2 C3 C4 N2 -0.8(15) . . . . ?
C2 C3 C4 C5 -178.4(13) . . . . ?
N1 N2 C4 C3 1.0(14) . . . . ?
B1 N2 C4 C3 -177.1(13) . . . . ?
N1 N2 C4 C5 178.8(12) . . . . ?
B1 N2 C4 C5 1(2) . . . . ?
N4 N3 C7 C8 1.8(14) . . . . ?
Fe3 N3 C7 C8 -178.0(9) . . . . ?
N4 N3 C7 C6 -179.8(13) . . . . ?
Fe3 N3 C7 C6 0(2) . . . . ?
N3 C7 C8 C9 -0.9(15) . . . . ?
C6 C7 C8 C9 -179.2(14) . . . . ?
N3 N4 C9 C8 1.7(14) . . . . ?
B1 N4 C9 C8 179.6(12) . . . . ?
N3 N4 C9 C10 -178.1(11) . . . . ?
B1 N4 C9 C10 0(2) . . . . ?
C7 C8 C9 N4 -0.5(15) . . . . ?
C7 C8 C9 C10 179.2(14) . . . . ?
N6 N5 C12 C13 -2.8(15) . . . . ?
Fe3 N5 C12 C13 -178.1(10) . . . . ?
N6 N5 C12 C11 178.9(13) . . . . ?
Fe3 N5 C12 C11 4(2) . . . . ?
N5 C12 C13 C14 1.7(18) . . . . ?
C11 C12 C13 C14 179.9(16) . . . . ?
C12 C13 C14 N6 0.1(17) . . . . ?
C12 C13 C14 C15 178.5(14) . . . . ?
N5 N6 C14 C13 -1.9(15) . . . . ?
B1 N6 C14 C13 178.7(13) . . . . ?
N5 N6 C14 C15 179.6(12) . . . . ?
B1 N6 C14 C15 0(2) . . . . ?
N5 N6 B1 N2 58.9(14) . . . . ?
C14 N6 B1 N2 -121.8(14) . . . . ?
N5 N6 B1 N4 -58.8(13) . . . . ?
C14 N6 B1 N4 120.5(14) . . . . ?
N1 N2 B1 N6 -58.0(15) . . . . ?
C4 N2 B1 N6 120.0(13) . . . . ?
N1 N2 B1 N4 60.3(14) . . . . ?
C4 N2 B1 N4 -121.7(13) . . . . ?
C9 N4 B1 N6 -117.6(14) . . . . ?
N3 N4 B1 N6 60.2(13) . . . . ?
C9 N4 B1 N2 123.9(13) . . . . ?
N3 N4 B1 N2 -58.3(13) . . . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.117

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

data_3-RR
_database_code_depnum_ccdc_archive 'CCDC 1537066'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H74 B2 Cl0 Cu Dy Fe2 N21 O10'
_chemical_formula_weight         1584.74

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.585(3)
_cell_length_b                   16.218(3)
_cell_length_c                   18.401(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.848(4)
_cell_angle_gamma                90
_cell_volume                     3936.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4112
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.04

_exptl_crystal_description       block
_exptl_crystal_colour            'black red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.627
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23850
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14503
_reflns_number_gt                10765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.097 0.419 0.193 388 100 ' '
2 0.056 0.919 0.807 386 100 ' '
3 0.250 0.369 0.750 7 0 ' '
4 0.750 0.869 0.250 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(11)
_chemical_absolute_configuration RR
_refine_ls_number_reflns         14503
_refine_ls_number_parameters     871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_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 1.06863(3) 0.34304(3) 0.93780(2) 0.04018(11) Uani 1 1 d . . . . .
Cu1 Cu 0.83113(8) 0.41253(7) 0.93354(7) 0.0457(3) Uani 1 1 d . . . . .
Fe1 Fe 0.56787(8) 0.39978(8) 0.67781(7) 0.0433(3) Uani 1 1 d . . . . .
B1 B -0.0223(7) 0.1304(7) 0.4256(6) 0.045(3) Uani 1 1 d . . . . .
H100 H -0.0461 0.1291 0.3640 0.054 Uiso 1 1 d R U . . .
B2 B 0.5004(7) 0.3624(7) 0.5114(7) 0.053(3) Uani 1 1 d . . . . .
H101 H 0.4792 0.3432 0.4575 0.064 Uiso 1 1 d R U . . .
C1 C 0.7235(7) 0.4807(7) 0.6007(7) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.7310(8) 0.4871(8) 0.5278(7) 0.077(4) Uani 1 1 d . . . . .
H2 H 0.7811 0.5154 0.5114 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6524(9) 0.4448(7) 0.4838(7) 0.071(3) Uani 1 1 d . . . . .
C4 C 0.3573(7) 0.4802(7) 0.6181(7) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.2927(8) 0.4888(9) 0.5475(9) 0.096(5) Uani 1 1 d . . . . .
H5 H 0.2318 0.5177 0.5367 0.115 Uiso 1 1 calc R U . . .
C6 C 0.3328(7) 0.4484(7) 0.4971(7) 0.069(3) Uani 1 1 d . . . . .
C7 C 0.5652(7) 0.2104(7) 0.6595(7) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.5392(8) 0.1547(7) 0.6005(7) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.5399 0.0974 0.6032 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5130(7) 0.2019(7) 0.5385(6) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.7928(8) 0.5146(9) 0.6651(8) 0.098(5) Uani 1 1 d . . . . .
H10A H 0.7553 0.5408 0.6968 0.147 Uiso 1 1 calc R U . . .
H10B H 0.8356 0.5544 0.6493 0.147 Uiso 1 1 calc R U . . .
H10C H 0.8337 0.4712 0.6923 0.147 Uiso 1 1 calc R U . . .
C11 C 0.6237(9) 0.4331(9) 0.4013(6) 0.096(4) Uani 1 1 d . . . . .
H11A H 0.6519 0.3823 0.3887 0.144 Uiso 1 1 calc R U . . .
H11B H 0.6495 0.4781 0.3775 0.144 Uiso 1 1 calc R U . . .
H11C H 0.5512 0.4313 0.3843 0.144 Uiso 1 1 calc R U . . .
C12 C 0.3507(11) 0.5142(10) 0.6946(8) 0.123(6) Uani 1 1 d . . . . .
H12A H 0.4038 0.5539 0.7114 0.185 Uiso 1 1 calc R U . . .
H12B H 0.3583 0.4699 0.7301 0.185 Uiso 1 1 calc R U . . .
H12C H 0.2861 0.5403 0.6902 0.185 Uiso 1 1 calc R U . . .
C13 C 0.2967(10) 0.4410(10) 0.4146(7) 0.118(6) Uani 1 1 d . . . . .
H13A H 0.3501 0.4191 0.3943 0.177 Uiso 1 1 calc R U . . .
H13B H 0.2775 0.4944 0.3934 0.177 Uiso 1 1 calc R U . . .
H13C H 0.2392 0.4048 0.4027 0.177 Uiso 1 1 calc R U . . .
C14 C 0.6043(10) 0.1891(7) 0.7410(7) 0.080(4) Uani 1 1 d . . . . .
H14A H 0.6564 0.2274 0.7638 0.121 Uiso 1 1 calc R U . . .
H14B H 0.6317 0.1342 0.7454 0.121 Uiso 1 1 calc R U . . .
H14C H 0.5498 0.1919 0.7658 0.121 Uiso 1 1 calc R U . . .
C15 C 0.4824(9) 0.1715(9) 0.4591(7) 0.098(4) Uani 1 1 d . . . . .
H15A H 0.4530 0.2159 0.4267 0.147 Uiso 1 1 calc R U . . .
H15B H 0.4337 0.1279 0.4556 0.147 Uiso 1 1 calc R U . . .
H15C H 0.5411 0.1511 0.4444 0.147 Uiso 1 1 calc R U . . .
C16 C 0.6901(7) 0.3746(5) 0.7512(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.5851(8) 0.5089(8) 0.7187(7) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.5009(6) 0.3684(6) 0.7522(5) 0.056(3) Uani 1 1 d . . . . .
C19 C 0.9670(6) 0.5309(5) 0.8963(5) 0.037(2) Uani 1 1 d . . . . .
C20 C 1.0598(7) 0.5481(7) 0.8777(5) 0.045(2) Uani 1 1 d . . . . .
C21 C 1.0810(7) 0.6243(7) 0.8536(5) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.1434 0.6344 0.8428 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0093(8) 0.6864(6) 0.8453(6) 0.065(3) Uani 1 1 d . . . . .
H22 H 1.0240 0.7389 0.8305 0.078 Uiso 1 1 calc R U . . .
C23 C 0.9168(7) 0.6702(6) 0.8589(6) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.8679 0.7115 0.8512 0.070 Uiso 1 1 calc R U . . .
C24 C 0.8939(6) 0.5936(5) 0.8838(5) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.7915(6) 0.5827(6) 0.8951(5) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.7484 0.6280 0.8867 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6517(6) 0.5048(6) 0.9189(5) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.6155 0.4817 0.8707 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5965(6) 0.5810(7) 0.9312(6) 0.062(3) Uani 1 1 d . . . . .
H27A H 0.5940 0.6190 0.8901 0.075 Uiso 1 1 calc R U . . .
H27B H 0.6327 0.6077 0.9770 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4890(8) 0.5607(8) 0.9366(7) 0.077(4) Uani 1 1 d . . . . .
H28A H 0.4507 0.5400 0.8887 0.092 Uiso 1 1 calc R U . . .
H28B H 0.4562 0.6107 0.9478 0.092 Uiso 1 1 calc R U . . .
C29 C 0.4876(7) 0.4956(8) 0.9980(7) 0.078(4) Uani 1 1 d . . . . .
H29A H 0.5199 0.5180 1.0468 0.093 Uiso 1 1 calc R U . . .
H29B H 0.4181 0.4818 0.9980 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5438(6) 0.4181(7) 0.9831(6) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.5462 0.3786 1.0231 0.075 Uiso 1 1 calc R U . . .
H30B H 0.5075 0.3929 0.9366 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6507(6) 0.4391(6) 0.9783(5) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.6846 0.4633 1.0266 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6948(8) 0.2941(8) 0.9669(6) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.6336 0.2802 0.9779 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7595(7) 0.2261(6) 0.9535(5) 0.049(2) Uani 1 1 d . . . . .
C34 C 0.7215(8) 0.1475(7) 0.9492(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.6560 0.1388 0.9546 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7775(8) 0.0826(7) 0.9375(6) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.7500 0.0299 0.9343 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8754(8) 0.0935(6) 0.9299(6) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.9129 0.0485 0.9205 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9168(7) 0.1710(6) 0.9364(5) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.8600(7) 0.2381(6) 0.9476(5) 0.047(2) Uani 1 1 d . . . . .
C39 C 1.2228(6) 0.4940(7) 0.8716(6) 0.064(3) Uani 1 1 d . . . . .
H39A H 1.2119 0.5206 0.8237 0.096 Uiso 1 1 calc R U . . .
H39B H 1.2560 0.4420 0.8697 0.096 Uiso 1 1 calc R U . . .
H39C H 1.2646 0.5283 0.9091 0.096 Uiso 1 1 calc R U . . .
C40 C 1.0725(8) 0.1271(7) 0.9058(7) 0.071(4) Uani 1 1 d . . . . .
H40A H 1.0815 0.0812 0.9397 0.107 Uiso 1 1 calc R U . . .
H40B H 1.1376 0.1485 0.9035 0.107 Uiso 1 1 calc R U . . .
H40C H 1.0366 0.1093 0.8569 0.107 Uiso 1 1 calc R U . . .
C41 C -0.1706(7) 0.2112(7) 0.5519(7) 0.065(3) Uani 1 1 d . . . . .
C42 C -0.2309(8) 0.2369(8) 0.4850(7) 0.081(4) Uani 1 1 d . . . . .
H42 H -0.2909 0.2666 0.4789 0.097 Uiso 1 1 calc R U . . .
C43 C -0.1893(7) 0.2119(7) 0.4298(7) 0.062(3) Uani 1 1 d . . . . .
C44 C 0.2065(6) 0.2150(6) 0.5510(6) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.2242(7) 0.2401(7) 0.4846(6) 0.062(3) Uani 1 1 d . . . . .
H45 H 0.2808 0.2692 0.4787 0.074 Uiso 1 1 calc R U . . .
C46 C 0.1441(7) 0.2151(6) 0.4277(5) 0.052(2) Uani 1 1 d . . . . .
C47 C 0.0155(7) -0.0614(6) 0.5309(6) 0.055(3) Uani 1 1 d . . . . .
C48 C -0.0132(7) -0.0940(7) 0.4598(7) 0.066(3) Uani 1 1 d . . . . .
H48 H -0.0207 -0.1497 0.4478 0.080 Uiso 1 1 calc R U . . .
C49 C -0.0290(7) -0.0293(7) 0.4096(6) 0.057(3) Uani 1 1 d . . . . .
C50 C -0.1825(8) 0.2254(10) 0.6312(7) 0.102(5) Uani 1 1 d . . . . .
H50A H -0.1422 0.1859 0.6644 0.153 Uiso 1 1 calc R U . . .
H50B H -0.2524 0.2191 0.6322 0.153 Uiso 1 1 calc R U . . .
H50C H -0.1603 0.2801 0.6471 0.153 Uiso 1 1 calc R U . . .
C51 C -0.2263(8) 0.2248(9) 0.3465(7) 0.094(4) Uani 1 1 d . . . . .
H51A H -0.2766 0.2676 0.3371 0.140 Uiso 1 1 calc R U . . .
H51B H -0.2555 0.1745 0.3235 0.140 Uiso 1 1 calc R U . . .
H51C H -0.1704 0.2404 0.3260 0.140 Uiso 1 1 calc R U . . .
C52 C 0.2744(7) 0.2290(7) 0.6273(5) 0.070(3) Uani 1 1 d . . . . .
H52A H 0.2379 0.2587 0.6577 0.106 Uiso 1 1 calc R U . . .
H52B H 0.3324 0.2606 0.6228 0.106 Uiso 1 1 calc R U . . .
H52C H 0.2962 0.1769 0.6502 0.106 Uiso 1 1 calc R U . . .
C53 C 0.1249(9) 0.2291(8) 0.3474(5) 0.075(3) Uani 1 1 d . . . . .
H53A H 0.1310 0.1779 0.3226 0.113 Uiso 1 1 calc R U . . .
H53B H 0.1734 0.2678 0.3373 0.113 Uiso 1 1 calc R U . . .
H53C H 0.0577 0.2507 0.3293 0.113 Uiso 1 1 calc R U . . .
C54 C 0.0384(10) -0.1064(8) 0.6013(7) 0.099(4) Uani 1 1 d . . . . .
H54A H 0.1086 -0.0989 0.6259 0.148 Uiso 1 1 calc R U . . .
H54B H 0.0251 -0.1640 0.5916 0.148 Uiso 1 1 calc R U . . .
H54C H -0.0032 -0.0860 0.6328 0.148 Uiso 1 1 calc R U . . .
C55 C -0.0605(9) -0.0279(8) 0.3279(7) 0.079(4) Uani 1 1 d . . . . .
H55A H -0.1163 0.0096 0.3123 0.118 Uiso 1 1 calc R U . . .
H55B H -0.0811 -0.0822 0.3097 0.118 Uiso 1 1 calc R U . . .
H55C H -0.0049 -0.0101 0.3080 0.118 Uiso 1 1 calc R U . . .
C56 C 0.0575(8) 0.2025(8) 0.6722(6) 0.055(3) Uani 1 1 d . . . . .
C57 C 0.1535(8) 0.0657(6) 0.6613(5) 0.050(2) Uani 1 1 d . . . . .
C58 C -0.0392(8) 0.0629(7) 0.6619(6) 0.062(3) Uani 1 1 d . . . . .
Fe2 Fe 0.03525(9) 0.11616(8) 0.59851(7) 0.0424(3) Uani 1 1 d . . . . .
N1 N 0.6403(5) 0.4333(5) 0.6002(4) 0.0456(19) Uani 1 1 d . . . . .
N2 N 0.5976(5) 0.4122(5) 0.5280(4) 0.055(2) Uani 1 1 d . . . . .
N3 N 0.4364(5) 0.4329(5) 0.6103(4) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.4206(5) 0.4132(6) 0.5367(5) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.5504(5) 0.2864(5) 0.6330(4) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.5190(5) 0.2820(5) 0.5571(4) 0.049(2) Uani 1 1 d . . . . .
N7 N 0.7636(5) 0.3633(5) 0.7964(4) 0.058(3) Uani 1 1 d . . . . .
N8 N 0.5939(8) 0.5746(7) 0.7417(6) 0.091(3) Uani 1 1 d . . . . .
N9 N 0.4587(6) 0.3481(8) 0.7973(4) 0.077(2) Uani 1 1 d . . . . .
N10 N 0.7571(5) 0.5160(5) 0.9154(4) 0.0403(18) Uani 1 1 d . . . . .
N11 N 0.7154(5) 0.3707(5) 0.9648(5) 0.046(2) Uani 1 1 d . . . . .
N12 N 1.2701(7) 0.3096(6) 1.0283(5) 0.062(3) Uani 1 1 d . . . . .
N13 N -0.0891(5) 0.1714(5) 0.5379(5) 0.054(2) Uani 1 1 d . . . . .
N14 N -0.1030(5) 0.1726(5) 0.4625(5) 0.049(2) Uani 1 1 d . . . . .
N15 N 0.1167(5) 0.1733(4) 0.5371(4) 0.0394(17) Uani 1 1 d . . . . .
N16 N 0.0801(5) 0.1735(5) 0.4610(4) 0.0432(19) Uani 1 1 d . . . . .
N17 N 0.0129(5) 0.0221(5) 0.5263(5) 0.048(2) Uani 1 1 d . . . . .
N18 N -0.0144(5) 0.0403(5) 0.4514(5) 0.050(2) Uani 1 1 d . . . . .
N19 N 0.0674(6) 0.2522(6) 0.7152(5) 0.062(2) Uani 1 1 d . . . . .
N20 N 0.2226(7) 0.0356(6) 0.6987(5) 0.071(3) Uani 1 1 d . . . . .
N21 N -0.0763(8) 0.0297(7) 0.7030(6) 0.100(4) Uani 1 1 d . . . . .
O1 O 1.1262(4) 0.4803(4) 0.8900(3) 0.0453(15) Uani 1 1 d . . . . .
O2 O 0.9568(4) 0.4557(4) 0.9216(3) 0.0458(15) Uani 1 1 d . . . . .
O3 O 0.9073(4) 0.3124(3) 0.9548(3) 0.0450(15) Uani 1 1 d . . . . .
O4 O 1.0142(5) 0.1917(4) 0.9323(4) 0.0561(17) Uani 1 1 d . . . . .
O5 O 1.3560(6) 0.2953(5) 1.0654(5) 0.096(3) Uani 1 1 d . . . . .
O6 O 1.2419(5) 0.3812(5) 1.0013(4) 0.065(2) Uani 1 1 d . . . . .
O7 O 1.2033(5) 0.2544(4) 1.0148(4) 0.0623(18) Uani 1 1 d . . . . .
O1W O 1.0694(5) 0.3789(4) 1.0612(4) 0.073(2) Uani 1 1 d . . . . .
H1WA H 1.0681 0.3350 1.0861 0.088 Uiso 1 1 d R U . . .
H1WB H 1.0949 0.4167 1.0919 0.088 Uiso 1 1 d R U . . .
O2W O 0.9676(4) 0.3298(5) 0.8150(3) 0.0578(19) Uani 1 1 d . . . . .
H2WA H 0.9190 0.3619 0.7955 0.087 Uiso 1 1 d R U . . .
H2WB H 1.0119 0.3334 0.7895 0.087 Uiso 1 1 d R U . . .
O3W O 1.1689(4) 0.2988(4) 0.8588(3) 0.0604(19) Uani 1 1 d . . . . .
H3WA H 1.1425 0.2803 0.8147 0.091 Uiso 1 1 d R U . . .
H3WB H 1.2292 0.3188 0.8698 0.091 Uiso 1 1 d 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 O3W 2.330(6) . ?
Dy1 O3 2.339(5) . ?
Dy1 O1W 2.342(6) . ?
Dy1 O2 2.349(6) . ?
Dy1 O2W 2.356(5) . ?
Dy1 O6 2.444(6) . ?
Dy1 O7 2.486(6) . ?
Dy1 O4 2.559(7) . ?
Dy1 O1 2.584(6) . ?
Dy1 Cu1 3.4008(13) . ?
Cu1 O2 1.907(6) . ?
Cu1 O3 1.915(6) . ?
Cu1 N11 1.922(8) . ?
Cu1 N10 1.944(7) . ?
Fe1 C18 1.886(10) . ?
Fe1 C17 1.916(13) . ?
Fe1 C16 1.917(10) . ?
Fe1 N3 1.991(7) . ?
Fe1 N1 1.994(7) . ?
Fe1 N5 2.006(8) . ?
B1 N18 1.533(13) . ?
B1 N16 1.554(12) . ?
B1 N14 1.577(12) . ?
B1 H100 1.1030 . ?
B2 N2 1.515(12) . ?
B2 N4 1.522(13) . ?
B2 N6 1.540(13) . ?
B2 H101 1.0135 . ?
C1 N1 1.365(11) . ?
C1 C2 1.372(15) . ?
C1 C10 1.435(15) . ?
C2 C3 1.361(15) . ?
C2 H2 0.9300 . ?
C3 N2 1.335(12) . ?
C3 C11 1.487(15) . ?
C4 N3 1.355(12) . ?
C4 C5 1.390(16) . ?
C4 C12 1.534(17) . ?
C5 C6 1.352(17) . ?
C5 H5 0.9300 . ?
C6 N4 1.365(12) . ?
C6 C13 1.484(17) . ?
C7 N5 1.323(12) . ?
C7 C8 1.393(15) . ?
C7 C14 1.507(15) . ?
C8 C9 1.349(15) . ?
C8 H8 0.9300 . ?
C9 N6 1.341(12) . ?
C9 C15 1.503(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N7 1.151(10) . ?
C17 N8 1.141(14) . ?
C18 N9 1.163(11) . ?
C19 O2 1.324(10) . ?
C19 C24 1.401(12) . ?
C19 C20 1.412(12) . ?
C20 C21 1.367(13) . ?
C20 O1 1.405(11) . ?
C21 C22 1.385(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.465(12) . ?
C25 N10 1.269(11) . ?
C25 H25 0.9300 . ?
C26 N10 1.460(10) . ?
C26 C27 1.490(13) . ?
C26 C31 1.529(13) . ?
C26 H26 0.9800 . ?
C27 C28 1.524(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.549(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.529(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.515(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N11 1.473(11) . ?
C31 H31 0.9800 . ?
C32 N11 1.276(12) . ?
C32 C33 1.467(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(13) . ?
C33 C38 1.409(12) . ?
C34 C35 1.346(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(13) . ?
C37 O4 1.385(10) . ?
C38 O3 1.358(10) . ?
C39 O1 1.449(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O4 1.465(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N13 1.358(11) . ?
C41 C42 1.371(15) . ?
C41 C50 1.525(15) . ?
C42 C43 1.337(14) . ?
C42 H42 0.9300 . ?
C43 N14 1.343(12) . ?
C43 C51 1.509(15) . ?
C44 C45 1.364(13) . ?
C44 N15 1.364(10) . ?
C44 C52 1.501(12) . ?
C45 C46 1.378(13) . ?
C45 H45 0.9300 . ?
C46 N16 1.356(11) . ?
C46 C53 1.456(13) . ?
C47 N17 1.356(12) . ?
C47 C48 1.378(13) . ?
C47 C54 1.453(15) . ?
C48 C49 1.382(15) . ?
C48 H48 0.9300 . ?
C49 N18 1.353(12) . ?
C49 C55 1.461(16) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N19 1.115(13) . ?
C56 Fe2 1.923(13) . ?
C57 N20 1.133(11) . ?
C57 Fe2 1.924(11) . ?
C58 N21 1.140(13) . ?
C58 Fe2 1.921(11) . ?
Fe2 N15 1.989(7) . ?
Fe2 N17 1.998(8) . ?
Fe2 N13 1.999(8) . ?
N1 N2 1.361(10) . ?
N3 N4 1.356(11) . ?
N5 N6 1.360(10) . ?
N12 O5 1.224(10) . ?
N12 O7 1.257(10) . ?
N12 O6 1.284(10) . ?
N13 N14 1.355(10) . ?
N15 N16 1.370(9) . ?
N17 N18 1.372(10) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8585 . ?
O3W H3WB 0.8585 . ?

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
O3W Dy1 O3 136.4(2) . . ?
O3W Dy1 O1W 144.5(2) . . ?
O3 Dy1 O1W 73.2(2) . . ?
O3W Dy1 O2 128.1(2) . . ?
O3 Dy1 O2 65.44(19) . . ?
O1W Dy1 O2 77.5(2) . . ?
O3W Dy1 O2W 70.56(18) . . ?
O3 Dy1 O2W 76.06(19) . . ?
O1W Dy1 O2W 145.0(2) . . ?
O2 Dy1 O2W 74.8(2) . . ?
O3W Dy1 O6 74.7(2) . . ?
O3 Dy1 O6 144.6(2) . . ?
O1W Dy1 O6 72.1(3) . . ?
O2 Dy1 O6 112.5(2) . . ?
O2W Dy1 O6 139.1(2) . . ?
O3W Dy1 O7 73.6(2) . . ?
O3 Dy1 O7 112.7(2) . . ?
O1W Dy1 O7 76.0(2) . . ?
O2 Dy1 O7 152.5(2) . . ?
O2W Dy1 O7 132.4(2) . . ?
O6 Dy1 O7 51.7(2) . . ?
O3W Dy1 O4 83.5(2) . . ?
O3 Dy1 O4 61.99(19) . . ?
O1W Dy1 O4 102.2(2) . . ?
O2 Dy1 O4 124.7(2) . . ?
O2W Dy1 O4 77.2(2) . . ?
O6 Dy1 O4 119.9(2) . . ?
O7 Dy1 O4 68.6(2) . . ?
O3W Dy1 O1 77.5(2) . . ?
O3 Dy1 O1 126.73(18) . . ?
O1W Dy1 O1 100.6(2) . . ?
O2 Dy1 O1 61.67(18) . . ?
O2W Dy1 O1 84.6(2) . . ?
O6 Dy1 O1 67.0(2) . . ?
O7 Dy1 O1 116.8(2) . . ?
O4 Dy1 O1 157.2(2) . . ?
O3W Dy1 Cu1 141.31(14) . . ?
O3 Dy1 Cu1 32.83(14) . . ?
O1W Dy1 Cu1 73.98(16) . . ?
O2 Dy1 Cu1 32.68(14) . . ?
O2W Dy1 Cu1 71.10(13) . . ?
O6 Dy1 Cu1 136.63(19) . . ?
O7 Dy1 Cu1 140.30(16) . . ?
O4 Dy1 Cu1 93.05(14) . . ?
O1 Dy1 Cu1 93.98(12) . . ?
O2 Cu1 O3 83.1(2) . . ?
O2 Cu1 N11 169.6(3) . . ?
O3 Cu1 N11 94.6(3) . . ?
O2 Cu1 N10 96.0(3) . . ?
O3 Cu1 N10 177.8(3) . . ?
N11 Cu1 N10 86.0(3) . . ?
O2 Cu1 Dy1 41.70(18) . . ?
O3 Cu1 Dy1 41.47(15) . . ?
N11 Cu1 Dy1 135.7(2) . . ?
N10 Cu1 Dy1 137.7(2) . . ?
C18 Fe1 C17 89.9(4) . . ?
C18 Fe1 C16 85.3(4) . . ?
C17 Fe1 C16 85.2(4) . . ?
C18 Fe1 N3 90.5(3) . . ?
C17 Fe1 N3 90.2(4) . . ?
C16 Fe1 N3 173.8(4) . . ?
C18 Fe1 N1 179.2(3) . . ?
C17 Fe1 N1 89.7(4) . . ?
C16 Fe1 N1 94.0(3) . . ?
N3 Fe1 N1 90.1(3) . . ?
C18 Fe1 N5 91.2(4) . . ?
C17 Fe1 N5 178.8(4) . . ?
C16 Fe1 N5 95.3(3) . . ?
N3 Fe1 N5 89.4(3) . . ?
N1 Fe1 N5 89.2(3) . . ?
N18 B1 N16 108.1(7) . . ?
N18 B1 N14 106.5(8) . . ?
N16 B1 N14 105.7(8) . . ?
N18 B1 H100 106.3 . . ?
N16 B1 H100 116.9 . . ?
N14 B1 H100 112.9 . . ?
N2 B2 N4 107.5(9) . . ?
N2 B2 N6 108.7(7) . . ?
N4 B2 N6 109.0(8) . . ?
N2 B2 H101 113.1 . . ?
N4 B2 H101 114.2 . . ?
N6 B2 H101 104.1 . . ?
N1 C1 C2 107.0(10) . . ?
N1 C1 C10 126.8(10) . . ?
C2 C1 C10 126.2(10) . . ?
C3 C2 C1 108.2(10) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
N2 C3 C2 108.0(10) . . ?
N2 C3 C11 121.5(11) . . ?
C2 C3 C11 130.5(11) . . ?
N3 C4 C5 107.2(11) . . ?
N3 C4 C12 121.5(10) . . ?
C5 C4 C12 131.3(11) . . ?
C6 C5 C4 109.0(10) . . ?
C6 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
C5 C6 N4 106.2(11) . . ?
C5 C6 C13 130.7(11) . . ?
N4 C6 C13 123.0(12) . . ?
N5 C7 C8 109.2(10) . . ?
N5 C7 C14 124.6(11) . . ?
C8 C7 C14 126.2(10) . . ?
C9 C8 C7 104.9(10) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N6 C9 C8 110.3(10) . . ?
N6 C9 C15 123.5(11) . . ?
C8 C9 C15 126.2(12) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 Fe1 176.8(8) . . ?
N8 C17 Fe1 178.5(12) . . ?
N9 C18 Fe1 178.9(9) . . ?
O2 C19 C24 126.7(8) . . ?
O2 C19 C20 116.2(8) . . ?
C24 C19 C20 117.1(8) . . ?
C21 C20 O1 125.6(8) . . ?
C21 C20 C19 121.9(9) . . ?
O1 C20 C19 112.5(8) . . ?
C20 C21 C22 119.7(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.6(9) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.6(9) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.9(8) . . ?
C23 C24 C25 116.9(8) . . ?
C19 C24 C25 123.2(8) . . ?
N10 C25 C24 125.0(8) . . ?
N10 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
N10 C26 C27 115.9(8) . . ?
N10 C26 C31 107.1(7) . . ?
C27 C26 C31 112.3(8) . . ?
N10 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
C31 C26 H26 107.0 . . ?
C26 C27 C28 110.8(9) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 112.0(9) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 109.6(9) . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 110.6(9) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N11 C31 C30 117.4(8) . . ?
N11 C31 C26 107.3(7) . . ?
C30 C31 C26 111.8(8) . . ?
N11 C31 H31 106.6 . . ?
C30 C31 H31 106.6 . . ?
C26 C31 H31 106.6 . . ?
N11 C32 C33 125.6(9) . . ?
N11 C32 H32 117.2 . . ?
C33 C32 H32 117.2 . . ?
C34 C33 C38 118.8(10) . . ?
C34 C33 C32 118.5(9) . . ?
C38 C33 C32 122.6(9) . . ?
C35 C34 C33 121.1(10) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.6(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.3(9) . . ?
C36 C37 O4 126.5(9) . . ?
C38 C37 O4 113.2(8) . . ?
O3 C38 C37 116.5(8) . . ?
O3 C38 C33 124.1(9) . . ?
C37 C38 C33 119.3(9) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13 C41 C42 108.3(10) . . ?
N13 C41 C50 122.1(10) . . ?
C42 C41 C50 129.5(10) . . ?
C43 C42 C41 108.6(9) . . ?
C43 C42 H42 125.7 . . ?
C41 C42 H42 125.7 . . ?
C42 C43 N14 106.6(10) . . ?
C42 C43 C51 129.0(10) . . ?
N14 C43 C51 124.3(10) . . ?
C45 C44 N15 108.8(9) . . ?
C45 C44 C52 126.3(9) . . ?
N15 C44 C52 124.9(9) . . ?
C44 C45 C46 108.4(9) . . ?
C44 C45 H45 125.8 . . ?
C46 C45 H45 125.8 . . ?
N16 C46 C45 106.2(8) . . ?
N16 C46 C53 123.9(9) . . ?
C45 C46 C53 130.0(9) . . ?
N17 C47 C48 109.1(10) . . ?
N17 C47 C54 123.6(10) . . ?
C48 C47 C54 127.2(11) . . ?
C47 C48 C49 107.9(10) . . ?
C47 C48 H48 126.0 . . ?
C49 C48 H48 126.0 . . ?
N18 C49 C48 105.9(10) . . ?
N18 C49 C55 122.6(11) . . ?
C48 C49 C55 131.4(10) . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N19 C56 Fe2 177.8(10) . . ?
N20 C57 Fe2 179.3(10) . . ?
N21 C58 Fe2 174.7(11) . . ?
C58 Fe2 C56 85.2(4) . . ?
C58 Fe2 C57 85.9(4) . . ?
C56 Fe2 C57 85.3(4) . . ?
C58 Fe2 N15 177.3(4) . . ?
C56 Fe2 N15 92.7(4) . . ?
C57 Fe2 N15 92.4(3) . . ?
C58 Fe2 N17 92.4(4) . . ?
C56 Fe2 N17 177.0(4) . . ?
C57 Fe2 N17 92.7(4) . . ?
N15 Fe2 N17 89.7(3) . . ?
C58 Fe2 N13 92.5(4) . . ?
C56 Fe2 N13 92.1(4) . . ?
C57 Fe2 N13 177.0(4) . . ?
N15 Fe2 N13 89.1(3) . . ?
N17 Fe2 N13 89.9(3) . . ?
N2 N1 C1 107.8(8) . . ?
N2 N1 Fe1 117.6(5) . . ?
C1 N1 Fe1 134.4(7) . . ?
C3 N2 N1 109.0(8) . . ?
C3 N2 B2 132.4(10) . . ?
N1 N2 B2 118.5(7) . . ?
C4 N3 N4 107.4(8) . . ?
C4 N3 Fe1 134.6(8) . . ?
N4 N3 Fe1 117.6(6) . . ?
N3 N4 C6 110.1(9) . . ?
N3 N4 B2 118.6(7) . . ?
C6 N4 B2 131.2(10) . . ?
C7 N5 N6 108.2(9) . . ?
C7 N5 Fe1 135.2(8) . . ?
N6 N5 Fe1 116.6(6) . . ?
C9 N6 N5 107.3(8) . . ?
C9 N6 B2 133.6(9) . . ?
N5 N6 B2 119.1(8) . . ?
C25 N10 C26 123.6(8) . . ?
C25 N10 Cu1 125.0(6) . . ?
C26 N10 Cu1 111.0(6) . . ?
C32 N11 C31 125.7(9) . . ?
C32 N11 Cu1 123.6(7) . . ?
C31 N11 Cu1 110.4(6) . . ?
O5 N12 O7 121.5(10) . . ?
O5 N12 O6 122.9(9) . . ?
O7 N12 O6 115.7(8) . . ?
N14 N13 C41 105.4(8) . . ?
N14 N13 Fe2 118.0(5) . . ?
C41 N13 Fe2 136.5(8) . . ?
C43 N14 N13 111.0(8) . . ?
C43 N14 B1 129.4(9) . . ?
N13 N14 B1 119.6(7) . . ?
C44 N15 N16 106.2(7) . . ?
C44 N15 Fe2 135.9(7) . . ?
N16 N15 Fe2 117.9(5) . . ?
C46 N16 N15 110.4(7) . . ?
C46 N16 B1 129.9(8) . . ?
N15 N16 B1 119.7(7) . . ?
C47 N17 N18 105.9(8) . . ?
C47 N17 Fe2 136.3(7) . . ?
N18 N17 Fe2 117.8(6) . . ?
C49 N18 N17 111.1(9) . . ?
C49 N18 B1 129.0(9) . . ?
N17 N18 B1 119.9(8) . . ?
C20 O1 C39 115.2(7) . . ?
C20 O1 Dy1 119.6(5) . . ?
C39 O1 Dy1 125.2(5) . . ?
C19 O2 Cu1 123.4(5) . . ?
C19 O2 Dy1 130.0(5) . . ?
Cu1 O2 Dy1 105.6(3) . . ?
C38 O3 Cu1 120.8(6) . . ?
C38 O3 Dy1 127.8(5) . . ?
Cu1 O3 Dy1 105.7(2) . . ?
C37 O4 C40 116.4(8) . . ?
C37 O4 Dy1 120.1(5) . . ?
C40 O4 Dy1 121.7(6) . . ?
N12 O6 Dy1 96.9(5) . . ?
N12 O7 Dy1 95.7(6) . . ?
Dy1 O1W H1WA 108.6 . . ?
Dy1 O1W H1WB 137.0 . . ?
H1WA O1W H1WB 107.7 . . ?
Dy1 O2W H2WA 124.4 . . ?
Dy1 O2W H2WB 101.4 . . ?
H2WA O2W H2WB 107.7 . . ?
Dy1 O3W H3WA 121.5 . . ?
Dy1 O3W H3WB 113.8 . . ?
H3WA O3W H3WB 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(13) . . . . ?
C10 C1 C2 C3 178.3(12) . . . . ?
C1 C2 C3 N2 -0.5(14) . . . . ?
C1 C2 C3 C11 178.8(12) . . . . ?
N3 C4 C5 C6 -0.9(14) . . . . ?
C12 C4 C5 C6 178.6(14) . . . . ?
C4 C5 C6 N4 1.5(14) . . . . ?
C4 C5 C6 C13 -177.4(12) . . . . ?
N5 C7 C8 C9 2.5(11) . . . . ?
C14 C7 C8 C9 -177.3(10) . . . . ?
C7 C8 C9 N6 -1.7(12) . . . . ?
C7 C8 C9 C15 177.5(9) . . . . ?
O2 C19 C20 C21 -177.7(9) . . . . ?
C24 C19 C20 C21 4.5(14) . . . . ?
O2 C19 C20 O1 -0.1(11) . . . . ?
C24 C19 C20 O1 -177.9(7) . . . . ?
O1 C20 C21 C22 -178.7(9) . . . . ?
C19 C20 C21 C22 -1.4(15) . . . . ?
C20 C21 C22 C23 -2.2(16) . . . . ?
C21 C22 C23 C24 2.7(16) . . . . ?
C22 C23 C24 C19 0.6(15) . . . . ?
C22 C23 C24 C25 -178.8(9) . . . . ?
O2 C19 C24 C23 178.4(9) . . . . ?
C20 C19 C24 C23 -4.0(13) . . . . ?
O2 C19 C24 C25 -2.3(15) . . . . ?
C20 C19 C24 C25 175.3(8) . . . . ?
C23 C24 C25 N10 177.7(9) . . . . ?
C19 C24 C25 N10 -1.6(15) . . . . ?
N10 C26 C27 C28 -177.9(8) . . . . ?
C31 C26 C27 C28 -54.3(11) . . . . ?
C26 C27 C28 C29 55.3(13) . . . . ?
C27 C28 C29 C30 -56.1(13) . . . . ?
C28 C29 C30 C31 55.9(12) . . . . ?
C29 C30 C31 N11 179.5(9) . . . . ?
C29 C30 C31 C26 -56.0(11) . . . . ?
N10 C26 C31 N11 -46.1(9) . . . . ?
C27 C26 C31 N11 -174.5(7) . . . . ?
N10 C26 C31 C30 -176.2(8) . . . . ?
C27 C26 C31 C30 55.5(11) . . . . ?
N11 C32 C33 C34 -172.5(11) . . . . ?
N11 C32 C33 C38 9.9(18) . . . . ?
C38 C33 C34 C35 -1.9(16) . . . . ?
C32 C33 C34 C35 -179.6(10) . . . . ?
C33 C34 C35 C36 0.5(17) . . . . ?
C34 C35 C36 C37 1.6(17) . . . . ?
C35 C36 C37 C38 -2.4(15) . . . . ?
C35 C36 C37 O4 178.2(9) . . . . ?
C36 C37 C38 O3 178.9(9) . . . . ?
O4 C37 C38 O3 -1.7(12) . . . . ?
C36 C37 C38 C33 1.0(14) . . . . ?
O4 C37 C38 C33 -179.5(8) . . . . ?
C34 C33 C38 O3 -176.5(9) . . . . ?
C32 C33 C38 O3 1.1(15) . . . . ?
C34 C33 C38 C37 1.1(14) . . . . ?
C32 C33 C38 C37 178.8(9) . . . . ?
N13 C41 C42 C43 1.4(14) . . . . ?
C50 C41 C42 C43 178.2(12) . . . . ?
C41 C42 C43 N14 -1.1(14) . . . . ?
C41 C42 C43 C51 -180.0(11) . . . . ?
N15 C44 C45 C46 0.8(12) . . . . ?
C52 C44 C45 C46 179.9(10) . . . . ?
C44 C45 C46 N16 -1.3(12) . . . . ?
C44 C45 C46 C53 177.6(11) . . . . ?
N17 C47 C48 C49 3.1(11) . . . . ?
C54 C47 C48 C49 179.0(10) . . . . ?
C47 C48 C49 N18 -2.9(11) . . . . ?
C47 C48 C49 C55 -179.6(10) . . . . ?
C2 C1 N1 N2 -0.6(12) . . . . ?
C10 C1 N1 N2 -178.2(12) . . . . ?
C2 C1 N1 Fe1 -174.6(7) . . . . ?
C10 C1 N1 Fe1 7.8(18) . . . . ?
C2 C3 N2 N1 0.1(12) . . . . ?
C11 C3 N2 N1 -179.3(10) . . . . ?
C2 C3 N2 B2 177.2(11) . . . . ?
C11 C3 N2 B2 -2.3(18) . . . . ?
C1 N1 N2 C3 0.3(11) . . . . ?
Fe1 N1 N2 C3 175.5(7) . . . . ?
C1 N1 N2 B2 -177.2(9) . . . . ?
Fe1 N1 N2 B2 -2.0(11) . . . . ?
N4 B2 N2 C3 -116.2(12) . . . . ?
N6 B2 N2 C3 125.8(11) . . . . ?
N4 B2 N2 N1 60.6(11) . . . . ?
N6 B2 N2 N1 -57.3(11) . . . . ?
C5 C4 N3 N4 0.0(12) . . . . ?
C12 C4 N3 N4 -179.6(11) . . . . ?
C5 C4 N3 Fe1 172.4(8) . . . . ?
C12 C4 N3 Fe1 -7.1(17) . . . . ?
C4 N3 N4 C6 0.9(11) . . . . ?
Fe1 N3 N4 C6 -173.0(6) . . . . ?
C4 N3 N4 B2 177.9(9) . . . . ?
Fe1 N3 N4 B2 4.0(11) . . . . ?
C5 C6 N4 N3 -1.5(13) . . . . ?
C13 C6 N4 N3 177.5(10) . . . . ?
C5 C6 N4 B2 -177.9(11) . . . . ?
C13 C6 N4 B2 1.0(18) . . . . ?
N2 B2 N4 N3 -62.0(11) . . . . ?
N6 B2 N4 N3 55.7(11) . . . . ?
N2 B2 N4 C6 114.2(11) . . . . ?
N6 B2 N4 C6 -128.1(11) . . . . ?
C8 C7 N5 N6 -2.4(10) . . . . ?
C14 C7 N5 N6 177.4(9) . . . . ?
C8 C7 N5 Fe1 -180.0(7) . . . . ?
C14 C7 N5 Fe1 -0.2(15) . . . . ?
C8 C9 N6 N5 0.3(11) . . . . ?
C15 C9 N6 N5 -178.9(8) . . . . ?
C8 C9 N6 B2 178.8(9) . . . . ?
C15 C9 N6 B2 -0.4(16) . . . . ?
C7 N5 N6 C9 1.3(9) . . . . ?
Fe1 N5 N6 C9 179.4(6) . . . . ?
C7 N5 N6 B2 -177.4(7) . . . . ?
Fe1 N5 N6 B2 0.7(9) . . . . ?
N2 B2 N6 C9 -120.0(11) . . . . ?
N4 B2 N6 C9 123.0(11) . . . . ?
N2 B2 N6 N5 58.4(11) . . . . ?
N4 B2 N6 N5 -58.6(10) . . . . ?
C24 C25 N10 C26 -173.6(8) . . . . ?
C24 C25 N10 Cu1 -1.8(13) . . . . ?
C27 C26 N10 C25 -26.7(13) . . . . ?
C31 C26 N10 C25 -152.9(9) . . . . ?
C27 C26 N10 Cu1 160.5(7) . . . . ?
C31 C26 N10 Cu1 34.3(8) . . . . ?
C33 C32 N11 C31 -179.9(9) . . . . ?
C33 C32 N11 Cu1 6.4(18) . . . . ?
C30 C31 N11 C32 -10.2(16) . . . . ?
C26 C31 N11 C32 -137.0(12) . . . . ?
C30 C31 N11 Cu1 164.2(7) . . . . ?
C26 C31 N11 Cu1 37.4(8) . . . . ?
C42 C41 N13 N14 -1.1(12) . . . . ?
C50 C41 N13 N14 -178.2(11) . . . . ?
C42 C41 N13 Fe2 179.1(8) . . . . ?
C50 C41 N13 Fe2 2.0(18) . . . . ?
C42 C43 N14 N13 0.4(12) . . . . ?
C51 C43 N14 N13 179.3(10) . . . . ?
C42 C43 N14 B1 -179.8(10) . . . . ?
C51 C43 N14 B1 -0.8(17) . . . . ?
C41 N13 N14 C43 0.5(11) . . . . ?
Fe2 N13 N14 C43 -179.8(6) . . . . ?
C41 N13 N14 B1 -179.4(8) . . . . ?
Fe2 N13 N14 B1 0.4(11) . . . . ?
N18 B1 N14 C43 -122.7(10) . . . . ?
N16 B1 N14 C43 122.5(10) . . . . ?
N18 B1 N14 N13 57.1(10) . . . . ?
N16 B1 N14 N13 -57.7(11) . . . . ?
C45 C44 N15 N16 0.0(10) . . . . ?
C52 C44 N15 N16 -179.1(9) . . . . ?
C45 C44 N15 Fe2 179.3(7) . . . . ?
C52 C44 N15 Fe2 0.2(15) . . . . ?
C45 C46 N16 N15 1.3(10) . . . . ?
C53 C46 N16 N15 -177.6(9) . . . . ?
C45 C46 N16 B1 -179.4(9) . . . . ?
C53 C46 N16 B1 1.6(16) . . . . ?
C44 N15 N16 C46 -0.8(10) . . . . ?
Fe2 N15 N16 C46 179.7(6) . . . . ?
C44 N15 N16 B1 179.8(8) . . . . ?
Fe2 N15 N16 B1 0.4(10) . . . . ?
N18 B1 N16 C46 124.2(10) . . . . ?
N14 B1 N16 C46 -122.1(10) . . . . ?
N18 B1 N16 N15 -56.6(10) . . . . ?
N14 B1 N16 N15 57.1(10) . . . . ?
C48 C47 N17 N18 -2.0(10) . . . . ?
C54 C47 N17 N18 -178.1(9) . . . . ?
C48 C47 N17 Fe2 176.4(6) . . . . ?
C54 C47 N17 Fe2 0.4(16) . . . . ?
C48 C49 N18 N17 1.7(10) . . . . ?
C55 C49 N18 N17 178.8(9) . . . . ?
C48 C49 N18 B1 -179.6(8) . . . . ?
C55 C49 N18 B1 -2.6(14) . . . . ?
C47 N17 N18 C49 0.2(10) . . . . ?
Fe2 N17 N18 C49 -178.6(6) . . . . ?
C47 N17 N18 B1 -178.6(7) . . . . ?
Fe2 N17 N18 B1 2.6(10) . . . . ?
N16 B1 N18 C49 -124.0(9) . . . . ?
N14 B1 N18 C49 122.9(9) . . . . ?
N16 B1 N18 N17 54.6(10) . . . . ?
N14 B1 N18 N17 -58.6(10) . . . . ?
C21 C20 O1 C39 -2.8(13) . . . . ?
C19 C20 O1 C39 179.7(8) . . . . ?
C21 C20 O1 Dy1 179.1(8) . . . . ?
C19 C20 O1 Dy1 1.6(10) . . . . ?
C24 C19 O2 Cu1 8.8(12) . . . . ?
C20 C19 O2 Cu1 -168.7(6) . . . . ?
C24 C19 O2 Dy1 175.7(6) . . . . ?
C20 C19 O2 Dy1 -1.9(11) . . . . ?
C37 C38 O3 Cu1 156.6(6) . . . . ?
C33 C38 O3 Cu1 -25.7(12) . . . . ?
C37 C38 O3 Dy1 7.1(12) . . . . ?
C33 C38 O3 Dy1 -175.1(6) . . . . ?
C36 C37 O4 C40 11.2(14) . . . . ?
C38 C37 O4 C40 -168.3(9) . . . . ?
C36 C37 O4 Dy1 176.0(8) . . . . ?
C38 C37 O4 Dy1 -3.4(10) . . . . ?
O5 N12 O6 Dy1 178.5(9) . . . . ?
O7 N12 O6 Dy1 -2.0(10) . . . . ?
O5 N12 O7 Dy1 -178.5(9) . . . . ?
O6 N12 O7 Dy1 1.9(10) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.069

