# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Comp2_Mn-Gd-Mn
_database_code_depnum_ccdc_archive 'CCDC 2107791'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C52 H39.50 Gd Mn2 N12 O20), C52 H40 Gd Mn2 N12 O20, 2(Gd N5 O15)'
_chemical_formula_sum            'C98 H79.50 Gd3.50 Mn3 N30 O63.50'
_chemical_formula_weight         3408.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   61.336(16)
_cell_length_b                   14.346(4)
_cell_length_c                   29.106(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25612(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9517
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.44

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             13476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.185
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144189
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29346
_reflns_number_gt                19222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0610P)²+310.9666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29346
_refine_ls_number_parameters     1747
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      11353.330
_refine_ls_shift/su_max          0.052
_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 0.41576(2) 0.56105(3) 0.29870(2) 0.03207(11) Uani 1 1 d . . . . .
Gd2 Gd 0.250000 0.250000 0.15938(3) 0.0520(2) Uani 1 2 d S T P . .
Mn1 Mn 0.35721(2) 0.47127(11) 0.29456(6) 0.0439(4) Uani 1 1 d . . . . .
Mn2 Mn 0.47414(2) 0.65924(10) 0.29441(5) 0.0337(3) Uani 1 1 d . . . . .
Mn3 Mn 0.250000 0.250000 0.02775(9) 0.0792(10) Uani 1 2 d S T P . .
Mn4 Mn 0.250000 0.250000 0.29047(8) 0.0582(7) Uani 1 2 d S T P . .
N1 N 0.35005(13) 0.4026(7) 0.3620(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.46727(13) 0.3842(6) 0.3931(3) 0.0399(19) Uani 1 1 d . . . . .
H1 H 0.468595 0.426144 0.371250 0.048 Uiso 0.5 1 calc R U P . .
N3 N 0.34436(13) 0.4925(6) 0.2230(3) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.43415(13) 0.8076(5) 0.1890(3) 0.0357(17) Uani 1 1 d . . . . .
H2 H 0.440005 0.786290 0.214561 0.043 Uiso 1 1 calc R U . . .
N5 N 0.47969(13) 0.7322(6) 0.3632(3) 0.0373(18) Uani 1 1 d . . . . .
N6 N 0.36300(13) 0.7719(6) 0.3710(3) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.361850 0.723844 0.352400 0.059 Uiso 1 1 calc R U . . .
N7 N 0.48751(12) 0.6131(5) 0.2241(3) 0.0346(17) Uani 1 1 d . . . . .
N8 N 0.40954(12) 0.2355(6) 0.2416(3) 0.0361(18) Uani 1 1 d . . . . .
H4 H 0.399416 0.275713 0.249647 0.043 Uiso 1 1 calc R U . . .
N9 N 0.2364(2) 0.3903(10) 0.0059(4) 0.095(5) Uani 1 1 d . . . . .
N10 N 0.27000(15) 0.5512(9) 0.2287(4) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.267394 0.496094 0.240785 0.086 Uiso 1 1 calc R U . . .
N11 N 0.28173(14) 0.1821(8) 0.3130(3) 0.055(2) Uani 1 1 d . . . . .
N12 N 0.32153(16) 0.3017(7) 0.0897(3) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.308031 0.306491 0.079704 0.067 Uiso 1 1 calc R U . . .
O1 O 0.38866(10) 0.4730(4) 0.3395(2) 0.0373(15) Uani 1 1 d . . . . .
O2 O 0.43416(10) 0.4750(4) 0.3566(2) 0.0339(14) Uani 1 1 d . . . . .
O3 O 0.38308(10) 0.5474(4) 0.2529(2) 0.0383(15) Uani 1 1 d . . . . .
O4 O 0.41654(10) 0.6788(4) 0.2413(2) 0.0363(14) Uani 1 1 d . . . . .
O5 O 0.44184(10) 0.6651(4) 0.3334(2) 0.0355(14) Uani 1 1 d . . . . .
O6 O 0.39626(10) 0.6746(5) 0.3402(2) 0.0392(15) Uani 1 1 d . . . . .
O7 O 0.45025(10) 0.5556(4) 0.2611(2) 0.0369(15) Uani 1 1 d . . . . .
O8 O 0.41893(10) 0.4108(4) 0.2650(2) 0.0358(14) Uani 1 1 d . . . . .
O9 O 0.24537(13) 0.3411(6) 0.0925(3) 0.063(2) Uani 1 1 d . . . . .
O10 O 0.25784(13) 0.4051(6) 0.1797(3) 0.061(2) Uani 1 1 d . . . . .
O11 O 0.27102(11) 0.2192(6) 0.2267(2) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.28735(11) 0.2599(6) 0.1384(2) 0.0525(19) Uani 1 1 d . . . . .
C1 C 0.33008(18) 0.3750(10) 0.3751(5) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.318117 0.388527 0.355497 0.083 Uiso 1 1 calc R U . . .
C2 C 0.32599(19) 0.3280(10) 0.4156(4) 0.066(4) Uani 1 1 d . . . . .
H8 H 0.311665 0.308498 0.423494 0.079 Uiso 1 1 calc R U . . .
C3 C 0.34306(19) 0.3106(10) 0.4436(4) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.340757 0.280063 0.472175 0.076 Uiso 1 1 calc R U . . .
C4 C 0.36382(17) 0.3370(9) 0.4309(4) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.375920 0.322978 0.450096 0.064 Uiso 1 1 calc R U . . .
C5 C 0.36680(15) 0.3837(7) 0.3903(4) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.38875(15) 0.4161(6) 0.3735(3) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.40765(15) 0.3829(7) 0.3952(4) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.405882 0.337722 0.418760 0.048 Uiso 1 1 calc R U . . .
C8 C 0.42880(15) 0.4109(6) 0.3847(3) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.44712(15) 0.3630(6) 0.4089(3) 0.0334(19) Uani 1 1 d . . . . .
C10 C 0.44508(17) 0.2995(7) 0.4434(3) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.431100 0.283211 0.454954 0.049 Uiso 1 1 calc R U . . .
C11 C 0.46400(19) 0.2584(7) 0.4617(4) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.462816 0.216199 0.486715 0.059 Uiso 1 1 calc R U . . .
C12 C 0.48413(19) 0.2787(8) 0.4438(4) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.496855 0.248431 0.454958 0.060 Uiso 1 1 calc R U . . .
C13 C 0.48536(16) 0.3434(7) 0.4098(4) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.499195 0.359905 0.397574 0.054 Uiso 1 1 calc R U . . .
C14 C 0.32450(18) 0.4641(8) 0.2083(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.315277 0.432749 0.229441 0.066 Uiso 1 1 calc R U . . .
C15 C 0.31704(17) 0.4781(8) 0.1646(5) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.302830 0.458436 0.156003 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3303(2) 0.5208(9) 0.1339(5) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.325403 0.530182 0.103273 0.073 Uiso 1 1 calc R U . . .
C17 C 0.35103(18) 0.5510(8) 0.1465(4) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.360489 0.580233 0.125057 0.062 Uiso 1 1 calc R U . . .
C18 C 0.35730(16) 0.5368(7) 0.1919(4) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.37804(15) 0.5728(6) 0.2116(3) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.38999(16) 0.6366(7) 0.1860(3) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.386148 0.644855 0.154685 0.050 Uiso 1 1 calc R U . . .
C21 C 0.40722(15) 0.6892(6) 0.2032(3) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.41550(15) 0.7676(6) 0.1741(3) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.40616(18) 0.8032(7) 0.1341(3) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.392847 0.778447 0.122671 0.054 Uiso 1 1 calc R U . . .
C24 C 0.41667(19) 0.8754(8) 0.1111(4) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.410495 0.899721 0.083686 0.060 Uiso 1 1 calc R U . . .
C25 C 0.43588(18) 0.9122(8) 0.1275(4) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.443172 0.960751 0.111455 0.058 Uiso 1 1 calc R U . . .
C26 C 0.44418(18) 0.8771(7) 0.1675(4) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.457192 0.902594 0.180011 0.054 Uiso 1 1 calc R U . . .
C27 C 0.49919(17) 0.7602(7) 0.3779(4) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.511421 0.751339 0.358412 0.054 Uiso 1 1 calc R U . . .
C28 C 0.50252(17) 0.8019(7) 0.4208(4) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.516649 0.820866 0.430352 0.053 Uiso 1 1 calc R U . . .
C29 C 0.48465(18) 0.8146(7) 0.4484(4) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.486273 0.843852 0.477507 0.058 Uiso 1 1 calc R U . . .
C30 C 0.46431(16) 0.7851(7) 0.4342(3) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.451900 0.792468 0.453325 0.048 Uiso 1 1 calc R U . . .
C31 C 0.46249(15) 0.7444(6) 0.3913(3) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.44100(15) 0.7145(7) 0.3707(3) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.42184(16) 0.7452(7) 0.3906(3) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.422776 0.777907 0.418881 0.046 Uiso 1 1 calc R U . . .
C34 C 0.40110(15) 0.7312(7) 0.3715(3) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.38282(15) 0.7933(7) 0.3875(3) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.38467(17) 0.8684(8) 0.4174(4) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.398415 0.884872 0.430083 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3661(2) 0.9189(9) 0.4285(4) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.367136 0.970705 0.448739 0.069 Uiso 1 1 calc R U . . .
C38 C 0.34614(18) 0.8947(8) 0.4106(5) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.333427 0.929196 0.418252 0.073 Uiso 1 1 calc R U . . .
C39 C 0.34496(17) 0.8193(8) 0.3813(5) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.331357 0.801288 0.368491 0.071 Uiso 1 1 calc R U . . .
C40 C 0.50425(15) 0.6507(8) 0.2015(4) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.511193 0.703875 0.214298 0.054 Uiso 1 1 calc R U . . .
C41 C 0.51192(16) 0.6162(8) 0.1607(4) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.523789 0.645500 0.145497 0.057 Uiso 1 1 calc R U . . .
C42 C 0.50219(17) 0.5389(8) 0.1422(4) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.507480 0.512713 0.114411 0.057 Uiso 1 1 calc R U . . .
C43 C 0.48494(15) 0.5002(7) 0.1642(3) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.477701 0.447848 0.151274 0.046 Uiso 1 1 calc R U . . .
C44 C 0.47789(14) 0.5374(7) 0.2056(3) 0.034(2) Uani 1 1 d . . . . .
C45 C 0.45899(13) 0.4999(6) 0.2315(3) 0.032(2) Uani 1 1 d . . . . .
C46 C 0.45261(15) 0.4087(7) 0.2238(3) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.461509 0.370837 0.204713 0.041 Uiso 1 1 calc R U . . .
C47 C 0.43357(14) 0.3689(7) 0.2429(3) 0.0319(19) Uani 1 1 d . . . . .
C48 C 0.43026(14) 0.2660(7) 0.2363(3) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.44611(15) 0.2025(7) 0.2255(3) 0.039(2) Uani 1 1 d . . . . .
H39 H 0.460697 0.222727 0.220912 0.047 Uiso 1 1 calc R U . . .
C50 C 0.44099(17) 0.1093(7) 0.2210(4) 0.049(3) Uani 1 1 d . . . . .
H40 H 0.452182 0.064870 0.215589 0.059 Uiso 1 1 calc R U . . .
C51 C 0.41992(16) 0.0813(7) 0.2245(4) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.416203 0.017656 0.219899 0.058 Uiso 1 1 calc R U . . .
C52 C 0.40382(17) 0.1461(7) 0.2348(4) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.388999 0.127477 0.237121 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2298(3) 0.4114(14) -0.0365(5) 0.105(6) Uani 1 1 d . . . . .
H43 H 0.232312 0.367251 -0.060258 0.126 Uiso 1 1 calc R U . . .
C54 C 0.2198(3) 0.4930(15) -0.0474(6) 0.120(8) Uani 1 1 d . . . . .
H44 H 0.215267 0.504879 -0.078091 0.144 Uiso 1 1 calc R U . . .
C55 C 0.2162(3) 0.5581(14) -0.0136(6) 0.106(6) Uani 1 1 d . . . . .
H45 H 0.209097 0.615105 -0.020659 0.127 Uiso 1 1 calc R U . . .
C56 C 0.2232(3) 0.5399(12) 0.0312(5) 0.091(5) Uani 1 1 d . . . . .
H46 H 0.221345 0.584155 0.055153 0.109 Uiso 1 1 calc R U . . .
C57 C 0.2328(2) 0.4543(12) 0.0390(5) 0.081(5) Uani 1 1 d . . . . .
C58 C 0.2415(2) 0.4264(12) 0.0854(5) 0.075(4) Uani 1 1 d . . . . .
C59 C 0.2461(2) 0.4963(11) 0.1162(5) 0.077(4) Uani 1 1 d . . . . .
H47 H 0.242639 0.558241 0.107204 0.092 Uiso 1 1 calc R U . . .
C60 C 0.25527(19) 0.4838(10) 0.1598(5) 0.065(3) Uani 1 1 d . . . . .
C61 C 0.2640(2) 0.5657(11) 0.1853(5) 0.066(3) Uani 1 1 d . . . . .
C62 C 0.2688(3) 0.6506(14) 0.1660(7) 0.099(6) Uani 1 1 d . . . . .
H48 H 0.265348 0.662544 0.134703 0.119 Uiso 1 1 calc R U . . .
C63 C 0.2782(3) 0.7160(17) 0.1918(8) 0.131(8) Uani 1 1 d . . . . .
H49 H 0.280498 0.776435 0.179298 0.157 Uiso 1 1 calc R U . . .
C64 C 0.2847(3) 0.6981(15) 0.2355(8) 0.116(7) Uani 1 1 d . . . . .
H50 H 0.292596 0.743311 0.252525 0.139 Uiso 1 1 calc R U . . .
C65 C 0.2796(2) 0.6144(13) 0.2545(6) 0.089(5) Uani 1 1 d . . . . .
H51 H 0.282831 0.601804 0.285777 0.107 Uiso 1 1 calc R U . . .
C66 C 0.2861(2) 0.1582(10) 0.3563(4) 0.063(3) Uani 1 1 d . . . . .
H52 H 0.276212 0.177315 0.379586 0.076 Uiso 1 1 calc R U . . .
C67 C 0.3039(2) 0.1081(10) 0.3691(4) 0.068(4) Uani 1 1 d . . . . .
H53 H 0.306714 0.094485 0.400450 0.081 Uiso 1 1 calc R U . . .
C68 C 0.31751(19) 0.0780(10) 0.3352(4) 0.064(4) Uani 1 1 d . . . . .
H54 H 0.329580 0.039214 0.342514 0.077 Uiso 1 1 calc R U . . .
C69 C 0.31370(17) 0.1040(9) 0.2901(4) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.323403 0.085297 0.266389 0.062 Uiso 1 1 calc R U . . .
C70 C 0.29597(17) 0.1566(8) 0.2802(4) 0.046(2) Uani 1 1 d . . . . .
C71 C 0.29038(15) 0.1907(7) 0.2327(3) 0.040(2) Uani 1 1 d . . . . .
C72 C 0.30707(15) 0.1965(8) 0.2005(4) 0.044(2) Uani 1 1 d . . . . .
H56 H 0.320863 0.171170 0.208502 0.053 Uiso 1 1 calc R U . . .
C73 C 0.30486(16) 0.2370(7) 0.1573(4) 0.042(2) Uani 1 1 d . . . . .
C74 C 0.32509(17) 0.2615(8) 0.1307(4) 0.049(3) Uani 1 1 d . . . . .
C75 C 0.34619(18) 0.2546(9) 0.1459(4) 0.060(3) Uani 1 1 d . . . . .
H57 H 0.349352 0.226116 0.174554 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3629(2) 0.2899(12) 0.1187(5) 0.078(4) Uani 1 1 d . . . . .
H58 H 0.377542 0.285222 0.128803 0.094 Uiso 1 1 calc R U . . .
C77 C 0.3584(3) 0.3313(13) 0.0776(5) 0.097(6) Uani 1 1 d . . . . .
H59 H 0.369778 0.357002 0.059443 0.116 Uiso 1 1 calc R U . . .
C78 C 0.3378(2) 0.3350(11) 0.0633(5) 0.077(4) Uani 1 1 d . . . . .
H60 H 0.334514 0.361349 0.034156 0.092 Uiso 1 1 calc R U . . .
N13 N 0.35509(13) 0.2833(7) 0.2672(3) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.37209(10) 0.3349(5) 0.2705(2) 0.0430(16) Uani 1 1 d . . . . .
O14 O 0.33701(11) 0.3183(5) 0.2764(3) 0.0529(19) Uani 1 1 d . . . . .
O15 O 0.35687(11) 0.2016(5) 0.2543(3) 0.0517(19) Uani 1 1 d . . . . .
N14 N 0.32827(16) 0.6056(8) 0.3207(4) 0.062(3) Uani 1 1 d . . . . .
O16 O 0.34884(11) 0.6130(6) 0.3245(3) 0.0529(19) Uani 1 1 d . . . . .
O17 O 0.32045(13) 0.5305(7) 0.3060(3) 0.069(2) Uani 1 1 d . . . . .
O18 O 0.31660(14) 0.6719(7) 0.3313(4) 0.086(3) Uani 1 1 d . . . . .
N15 N 0.50351(13) 0.5377(6) 0.3333(3) 0.0409(19) Uani 1 1 d . . . . .
O19 O 0.48299(10) 0.5243(5) 0.3317(2) 0.0421(16) Uani 1 1 d . . . . .
O20 O 0.51068(10) 0.6080(5) 0.3131(2) 0.0431(16) Uani 1 1 d . . . . .
O21 O 0.51555(11) 0.4847(5) 0.3546(3) 0.0488(18) Uani 1 1 d . . . . .
N16 N 0.48058(14) 0.8425(6) 0.2627(3) 0.043(2) Uani 1 1 d . . . . .
O22 O 0.46288(10) 0.7923(5) 0.2639(2) 0.0402(16) Uani 1 1 d . . . . .
O23 O 0.49755(11) 0.8038(5) 0.2757(2) 0.0428(16) Uani 1 1 d . . . . .
O24 O 0.48001(13) 0.9221(5) 0.2478(3) 0.057(2) Uani 1 1 d . . . . .
N17 N 0.2884(3) 0.3171(12) -0.0074(4) 0.105(6) Uani 1 1 d . . . . .
O25 O 0.28366(16) 0.3068(9) 0.0351(3) 0.095(4) Uani 1 1 d . . . . .
O26 O 0.2743(2) 0.2970(10) -0.0366(3) 0.112(5) Uani 1 1 d . . . . .
O27 O 0.3063(2) 0.3466(12) -0.0192(4) 0.134(6) Uani 1 1 d . . . . .
N18 N 0.26704(19) 0.4119(12) 0.3288(4) 0.083(4) Uani 1 1 d . . . . .
O28 O 0.26412(14) 0.3939(8) 0.2856(3) 0.075(3) Uani 1 1 d . . . . .
O29 O 0.26296(15) 0.3482(8) 0.3564(3) 0.073(3) Uani 1 1 d . . . . .
O30 O 0.2735(2) 0.4903(12) 0.3403(4) 0.142(6) Uani 1 1 d . . . . .
Gd3 Gd 0.56880(2) 1.02365(4) 0.45161(2) 0.03654(12) Uani 1 1 d . . . . .
N19 N 0.57923(18) 0.8947(8) 0.3788(3) 0.060(3) Uani 1 1 d . . . . .
O31 O 0.55963(13) 0.9059(5) 0.3920(2) 0.0523(19) Uani 1 1 d . . . . .
O32 O 0.59323(12) 0.9481(6) 0.3973(3) 0.056(2) Uani 1 1 d . . . . .
O33 O 0.58452(17) 0.8357(7) 0.3511(3) 0.089(3) Uani 1 1 d . . . . .
N20 N 0.53310(18) 0.9702(7) 0.5106(4) 0.060(3) Uani 1 1 d . . . . .
O34 O 0.53367(12) 0.9491(5) 0.4687(3) 0.055(2) Uani 1 1 d . . . . .
O35 O 0.54953(14) 1.0164(5) 0.5258(2) 0.0539(19) Uani 1 1 d . . . . .
O36 O 0.51823(16) 0.9459(6) 0.5356(4) 0.085(3) Uani 1 1 d . . . . .
N21 N 0.54274(14) 1.1625(6) 0.4030(3) 0.045(2) Uani 1 1 d . . . . .
O37 O 0.54009(15) 1.1458(6) 0.4450(3) 0.067(2) Uani 1 1 d . . . . .
O38 O 0.55702(13) 1.1132(6) 0.3833(3) 0.057(2) Uani 1 1 d . . . . .
O39 O 0.53210(13) 1.2209(5) 0.3834(3) 0.056(2) Uani 1 1 d . . . . .
N22 N 0.59516(15) 1.1880(7) 0.4725(3) 0.053(2) Uani 1 1 d . . . . .
O40 O 0.58014(13) 1.1588(6) 0.4985(3) 0.062(2) Uani 1 1 d . . . . .
O41 O 0.59815(12) 1.1382(6) 0.4365(3) 0.058(2) Uani 1 1 d . . . . .
O42 O 0.60558(15) 1.2571(6) 0.4805(3) 0.071(3) Uani 1 1 d . . . . .
N23 N 0.5941(3) 0.8851(15) 0.5041(7) 0.131(3) Uani 1 1 d . . . . .
O43 O 0.59988(12) 0.9706(7) 0.5008(3) 0.059(2) Uani 1 1 d . . . . .
O44 O 0.57609(13) 0.8646(5) 0.4841(2) 0.0498(18) Uani 1 1 d . . . . .
O45 O 0.60491(15) 0.8269(6) 0.5241(3) 0.068(2) Uani 1 1 d . . . . .
Gd5 Gd 0.33677(5) 0.5820(2) 0.63962(9) 0.0722(8) Uani 0.5 1 d . . P A 2
N24 N 0.29926(19) 0.5518(9) 0.6906(5) 0.076(3) Uani 1 1 d . . . . .
O46 O 0.29655(16) 0.5903(8) 0.6508(4) 0.082(3) Uani 1 1 d . . . . .
O47 O 0.28381(16) 0.5368(7) 0.7163(4) 0.082(3) Uani 1 1 d . . . . .
O48 O 0.31860(16) 0.5321(7) 0.7015(4) 0.082(3) Uani 1 1 d . . . . .
N25 N 0.3461(2) 0.7168(9) 0.7067(5) 0.085(4) Uani 1 1 d . . . . .
O49 O 0.32907(17) 0.7266(8) 0.6827(5) 0.097(4) Uani 1 1 d . . . . .
O50 O 0.35962(16) 0.6569(7) 0.6917(4) 0.079(3) Uani 1 1 d . . . . .
O51 O 0.34915(19) 0.7632(7) 0.7417(4) 0.095(3) Uani 1 1 d . . . . .
N26 N 0.3724(2) 0.4684(10) 0.6404(5) 0.080(4) Uani 1 1 d . . . . .
O52 O 0.3573(2) 0.4612(8) 0.6670(5) 0.117(5) Uani 1 1 d . . . . .
O53 O 0.37120(18) 0.5333(9) 0.6096(4) 0.093(3) Uani 1 1 d . . . . .
O54 O 0.3885(2) 0.4178(9) 0.6428(4) 0.102(4) Uani 1 1 d . . . . .
N27 N 0.3242(2) 0.4496(9) 0.5640(5) 0.082(4) Uani 1 1 d . . . . .
O55 O 0.3201(3) 0.4409(9) 0.6059(4) 0.137(6) Uani 1 1 d . . . . .
O56 O 0.3329(2) 0.5253(9) 0.5542(4) 0.123(5) Uani 1 1 d . . . . .
O57 O 0.3198(2) 0.3877(8) 0.5367(4) 0.105(4) Uani 1 1 d . . . . .
N28 N 0.33835(2) 0.76704(2) 0.57230(2) 0.17(2) Uani 0.5 1 d D . P A 1
O58 O 0.35448(2) 0.72065(2) 0.58627(2) 0.131(3) Uani 1 1 d D . . . .
O59 O 0.31925(2) 0.73653(2) 0.57854(2) 0.131(3) Uani 0.5 1 d D . P A 1
O60 O 0.34120(2) 0.84378(2) 0.55213(2) 0.131(3) Uani 0.5 1 d D . P . .
N29 N 0.328753 0.867702 0.519771 0.131(3) Uani 0.5 1 d D . P A 2
O61 O 0.31494(2) 0.81103(2) 0.50408(2) 0.131(3) Uani 0.5 1 d D . P A 2
O62 O 0.33005(2) 0.94842(2) 0.50293(2) 0.131(3) Uani 1 1 d D . . . .
C79 C 0.4118(3) 0.0373(10) 0.3452(4) 0.0741(19) Uani 1 1 d . U . . .
C80 C 0.3911(3) 0.0490(10) 0.3335(5) 0.0759(19) Uani 1 1 d . U . . .
C81 C 0.3796(3) -0.0128(10) 0.3052(4) 0.0721(19) Uani 1 1 d . U . . .
H61 H 0.364813 -0.000967 0.297543 0.086 Uiso 1 1 calc R U . . .
C82 C 0.3907(2) -0.0966(10) 0.2874(4) 0.0683(19) Uani 1 1 d . U . . .
H62 H 0.383701 -0.141290 0.268441 0.082 Uiso 1 1 calc R U . . .
C83 C 0.4123(2) -0.1043(9) 0.3008(4) 0.0646(19) Uani 1 1 d . U . . .
H63 H 0.420448 -0.156367 0.290155 0.078 Uiso 1 1 calc R U . . .
C84 C 0.4230(3) -0.0380(9) 0.3296(4) 0.0690(19) Uani 1 1 d . U . . .
H64 H 0.437884 -0.046598 0.337927 0.083 Uiso 1 1 calc R U . . .
C85 C 0.4246(3) 0.1084(11) 0.3755(5) 0.093(3) Uani 1 1 d . U . . .
H69 H 0.430537 0.158013 0.355961 0.140 Uiso 1 1 calc R U . . .
H70 H 0.436637 0.076254 0.391088 0.140 Uiso 1 1 calc R U . . .
H71 H 0.414794 0.135448 0.398372 0.140 Uiso 1 1 calc R U . . .
C86 C 0.3810(3) 0.1384(11) 0.3534(5) 0.092(3) Uani 1 1 d . U . . .
H72 H 0.377791 0.129246 0.386045 0.139 Uiso 1 1 calc R U . . .
H73 H 0.367472 0.152896 0.336909 0.139 Uiso 1 1 calc R U . . .
H74 H 0.391284 0.190209 0.349827 0.139 Uiso 1 1 calc R U . . .
C87 C 0.4247(2) 1.0550(11) 0.0245(5) 0.129(3) Uani 1 1 d G U . . .
C88 C 0.4425(3) 1.0922(8) 0.0479(4) 0.129(3) Uani 1 1 d G U . . .
C89 C 0.4632(3) 1.0562(11) 0.0408(4) 0.131(4) Uani 1 1 d G U . . .
H65 H 0.475330 1.081610 0.056846 0.157 Uiso 1 1 calc R U . . .
C90 C 0.4663(2) 0.9829(11) 0.0102(5) 0.135(4) Uani 1 1 d G U . . .
H66 H 0.480458 0.958302 0.005342 0.162 Uiso 1 1 calc R U . . .
C91 C 0.4486(3) 0.9457(8) -0.0132(4) 0.137(4) Uani 1 1 d G U . . .
H67 H 0.450633 0.895656 -0.034151 0.164 Uiso 1 1 calc R U . . .
C92 C 0.4278(2) 0.9818(11) -0.0061(5) 0.134(4) Uani 1 1 d G U . . .
H68 H 0.415680 0.956316 -0.022140 0.160 Uiso 1 1 calc R U . . .
C93 C 0.4038(4) 1.0967(15) 0.0306(7) 0.137(4) Uani 1 1 d . U . . .
H75 H 0.402743 1.122822 0.061660 0.206 Uiso 1 1 calc R U . . .
H76 H 0.392429 1.049349 0.026458 0.206 Uiso 1 1 calc R U . . .
H77 H 0.401780 1.146500 0.007969 0.206 Uiso 1 1 calc R U . . .
C94 C 0.4427(4) 1.1610(14) 0.0789(7) 0.130(4) Uani 1 1 d . U . . .
H78 H 0.457711 1.171964 0.089092 0.195 Uiso 1 1 calc R U . . .
H79 H 0.433692 1.143441 0.105324 0.195 Uiso 1 1 calc R U . . .
H80 H 0.436880 1.217982 0.064975 0.195 Uiso 1 1 calc R U . . .
N30 N 0.3744(3) 0.5861(13) 0.4392(7) 0.135(6) Uiso 1 1 d . . . . .
C95 C 0.356351 0.621511 0.450953 0.225(12) Uiso 1 1 d D U . . .
C96 C 0.336445 0.653812 0.462811 0.238(12) Uiso 1 1 d D U . . .
N31 N 0.28987(2) 0.51471(2) 0.05963(2) 0.46(2) Uiso 1 1 d D U . . .
C97 C 0.28784(2) 0.54545(2) 0.02340(2) 0.46(2) Uiso 1 1 d D U . . .
C98 C 0.28545(2) 0.58136(2) -0.01918(2) 0.46(2) Uiso 1 1 d D U . . .
O63 O 0.250000 0.750000 0.037(3) 0.40(4) Uani 1 2 d S T P . .
O64 O 0.2634(5) 0.771(2) 0.0752(10) 0.137(12) Uani 0.5 1 d . . P . .
O65 O 0.2869(6) 0.859(3) 0.3748(13) 0.351(17) Uani 1 1 d . U . . .
O66 O 0.3138(3) 0.6983(11) 0.5831(7) 0.089(7) Uani 0.5 1 d . . P A 2
O67 O 0.2908(5) 0.859(2) 0.5207(9) 0.130(10) Uani 0.5 1 d . . P B 1
Gd4 Gd 0.33457(4) 0.60000(18) 0.62450(7) 0.0496(5) Uani 0.5 1 d . . P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.355(7) . ?
Gd1 O2 2.375(6) . ?
Gd1 O8 2.377(6) . ?
Gd1 O4 2.377(6) . ?
Gd1 O7 2.383(6) . ?
Gd1 O1 2.402(6) . ?
Gd1 O5 2.410(6) . ?
Gd1 O3 2.415(6) . ?
Gd2 O10 2.353(9) . ?
Gd2 O10 2.353(9) 2 ?
Gd2 O9 2.363(8) 2 ?
Gd2 O9 2.363(8) . ?
Gd2 O12 2.375(7) 2 ?
Gd2 O12 2.375(7) . ?
Gd2 O11 2.386(7) 2 ?
Gd2 O11 2.386(7) . ?
Mn1 N1 2.239(9) . ?
Mn1 N3 2.249(9) . ?
Mn1 O13 2.270(7) . ?
Mn1 O16 2.271(8) . ?
Mn1 O3 2.276(7) . ?
Mn1 O1 2.331(6) . ?
Mn1 O17 2.432(8) . ?
Mn2 O22 2.216(7) . ?
Mn2 N5 2.284(8) . ?
Mn2 O19 2.285(7) . ?
Mn2 O5 2.285(6) . ?
Mn2 O7 2.302(6) . ?
Mn2 N7 2.302(8) . ?
Mn2 O20 2.421(7) . ?
Mn3 O25 2.230(12) . ?
Mn3 O25 2.230(12) 2 ?
Mn3 N9 2.271(13) . ?
Mn3 N9 2.271(13) 2 ?
Mn3 O9 2.310(8) . ?
Mn3 O9 2.310(8) 2 ?
Mn3 O26 2.486(12) . ?
Mn3 O26 2.486(12) 2 ?
Mn4 O28 2.243(11) 2 ?
Mn4 O28 2.243(11) . ?
Mn4 N11 2.273(9) 2 ?
Mn4 N11 2.273(9) . ?
Mn4 O11 2.303(7) 2 ?
Mn4 O11 2.303(7) . ?
Mn4 O29 2.510(9) 2 ?
Mn4 O29 2.510(9) . ?
N1 C1 1.343(13) . ?
N1 C5 1.345(13) . ?
N2 C13 1.345(12) . ?
N2 C9 1.353(12) . ?
N2 H1 0.8800 . ?
N3 C14 1.353(13) . ?
N3 C18 1.361(14) . ?
N4 C26 1.329(12) . ?
N4 C22 1.351(12) . ?
N4 H2 0.8800 . ?
N5 C27 1.333(12) . ?
N5 C31 1.347(12) . ?
N6 C39 1.333(13) . ?
N6 C35 1.343(13) . ?
N6 H3 0.8800 . ?
N7 C40 1.333(12) . ?
N7 C44 1.348(12) . ?
N8 C52 1.344(12) . ?
N8 C48 1.352(11) . ?
N8 H4 0.8800 . ?
N9 C53 1.331(17) . ?
N9 C57 1.349(18) . ?
N10 C65 1.316(18) . ?
N10 C61 1.330(17) . ?
N10 H5 0.8800 . ?
N11 C66 1.335(14) . ?
N11 C70 1.344(13) . ?
N12 C74 1.342(14) . ?
N12 C78 1.346(15) . ?
N12 H6 0.8800 . ?
O1 C6 1.283(11) . ?
O2 C8 1.274(11) . ?
O3 C19 1.294(11) . ?
O4 C21 1.256(11) . ?
O5 C32 1.298(11) . ?
O6 C34 1.256(12) . ?
O7 C45 1.292(11) . ?
O8 C47 1.257(10) . ?
O9 C58 1.262(16) . ?
O10 C60 1.279(15) . ?
O11 C71 1.268(11) . ?
O12 C73 1.251(12) . ?
C1 C2 1.381(18) . ?
C1 H7 0.9500 . ?
C2 C3 1.350(17) . ?
C2 H8 0.9500 . ?
C3 C4 1.379(14) . ?
C3 H9 0.9500 . ?
C4 C5 1.371(15) . ?
C4 H10 0.9500 . ?
C5 C6 1.505(12) . ?
C6 C7 1.403(13) . ?
C7 C8 1.392(13) . ?
C7 H11 0.9500 . ?
C8 C9 1.493(13) . ?
C9 C10 1.363(13) . ?
C10 C11 1.406(15) . ?
C10 H12 0.9500 . ?
C11 C12 1.371(16) . ?
C11 H13 0.9500 . ?
C12 C13 1.360(15) . ?
C12 H14 0.9500 . ?
C13 H15 0.9500 . ?
C14 C15 1.365(17) . ?
C14 H16 0.9500 . ?
C15 C16 1.356(17) . ?
C15 H17 0.9500 . ?
C16 C17 1.392(15) . ?
C16 H18 0.9500 . ?
C17 C18 1.390(15) . ?
C17 H19 0.9500 . ?
C18 C19 1.488(13) . ?
C19 C20 1.389(14) . ?
C20 C21 1.391(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.498(13) . ?
C22 C23 1.395(14) . ?
C23 C24 1.392(15) . ?
C23 H21 0.9500 . ?
C24 C25 1.376(15) . ?
C24 H22 0.9500 . ?
C25 C26 1.367(15) . ?
C25 H23 0.9500 . ?
C26 H24 0.9500 . ?
C27 C28 1.398(15) . ?
C27 H25 0.9500 . ?
C28 C29 1.372(15) . ?
C28 H26 0.9500 . ?
C29 C30 1.381(14) . ?
C29 H27 0.9500 . ?
C30 C31 1.381(14) . ?
C30 H28 0.9500 . ?
C31 C32 1.510(13) . ?
C32 C33 1.381(13) . ?
C33 C34 1.402(13) . ?
C33 H29 0.9500 . ?
C34 C35 1.506(13) . ?
C35 C36 1.390(15) . ?
C36 C37 1.390(15) . ?
C36 H30 0.9500 . ?
C37 C38 1.373(17) . ?
C37 H31 0.9500 . ?
C38 C39 1.379(17) . ?
C38 H32 0.9500 . ?
C39 H33 0.9500 . ?
C40 C41 1.369(15) . ?
C40 H34 0.9500 . ?
C41 C42 1.370(15) . ?
C41 H35 0.9500 . ?
C42 C43 1.355(14) . ?
C42 H36 0.9500 . ?
C43 C44 1.387(13) . ?
C43 H37 0.9500 . ?
C44 C45 1.483(12) . ?
C45 C46 1.383(13) . ?
C46 C47 1.415(12) . ?
C46 H38 0.9500 . ?
C47 C48 1.502(13) . ?
C48 C49 1.369(13) . ?
C49 C50 1.379(14) . ?
C49 H39 0.9500 . ?
C50 C51 1.357(14) . ?
C50 H40 0.9500 . ?
C51 C52 1.389(15) . ?
C51 H41 0.9500 . ?
C52 H42 0.9500 . ?
C53 C54 1.36(2) . ?
C53 H43 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H44 0.9500 . ?
C55 C56 1.40(2) . ?
C55 H45 0.9500 . ?
C56 C57 1.38(2) . ?
C56 H46 0.9500 . ?
C57 C58 1.505(18) . ?
C58 C59 1.37(2) . ?
C59 C60 1.401(18) . ?
C59 H47 0.9500 . ?
C60 C61 1.49(2) . ?
C61 C62 1.37(2) . ?
C62 C63 1.34(3) . ?
C62 H48 0.9500 . ?
C63 C64 1.36(3) . ?
C63 H49 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H50 0.9500 . ?
C65 H51 0.9500 . ?
C66 C67 1.358(17) . ?
C66 H52 0.9500 . ?
C67 C68 1.362(17) . ?
C67 H53 0.9500 . ?
C68 C69 1.385(15) . ?
C68 H54 0.9500 . ?
C69 C70 1.354(15) . ?
C69 H55 0.9500 . ?
C70 C71 1.507(14) . ?
C71 C72 1.389(13) . ?
C72 C73 1.391(14) . ?
C72 H56 0.9500 . ?
C73 C74 1.506(13) . ?
C74 C75 1.371(16) . ?
C75 C76 1.389(16) . ?
C75 H57 0.9500 . ?
C76 C77 1.36(2) . ?
C76 H58 0.9500 . ?
C77 C78 1.33(2) . ?
C77 H59 0.9500 . ?
C78 H60 0.9500 . ?
N13 O15 1.235(11) . ?
N13 O14 1.247(10) . ?
N13 O13 1.282(10) . ?
N14 O18 1.229(12) . ?
N14 O17 1.255(13) . ?
N14 O16 1.271(11) . ?
N15 O21 1.228(10) . ?
N15 O20 1.248(10) . ?
N15 O19 1.274(10) . ?
N16 O24 1.222(11) . ?
N16 O23 1.239(10) . ?
N16 O22 1.303(10) . ?
N17 O27 1.224(19) . ?
N17 O26 1.246(19) . ?
N17 O25 1.281(14) . ?
N18 O30 1.238(18) . ?
N18 O29 1.242(16) . ?
N18 O28 1.296(14) . ?
Gd3 O32 2.434(7) . ?
Gd3 O34 2.457(8) . ?
Gd3 O35 2.464(7) . ?
Gd3 O40 2.470(8) . ?
Gd3 O38 2.475(8) . ?
Gd3 O41 2.477(7) . ?
Gd3 O31 2.485(7) . ?
Gd3 O37 2.491(8) . ?
Gd3 O43 2.502(7) . ?
Gd3 O44 2.510(7) . ?
Gd3 N19 2.886(9) . ?
Gd3 N20 2.887(11) . ?
N19 O33 1.213(12) . ?
N19 O32 1.271(13) . ?
N19 O31 1.273(12) . ?
N20 O36 1.217(12) . ?
N20 O34 1.258(13) . ?
N20 O35 1.284(13) . ?
N21 O39 1.206(11) . ?
N21 O37 1.255(11) . ?
N21 O38 1.263(11) . ?
N22 O42 1.202(12) . ?
N22 O40 1.263(12) . ?
N22 O41 1.280(12) . ?
N23 O45 1.22(2) . ?
N23 O43 1.28(2) . ?
N23 O44 1.28(2) . ?
Gd5 O48 2.236(11) . ?
Gd5 O52 2.287(14) . ?
Gd5 O50 2.327(10) . ?
Gd5 O53 2.390(12) . ?
Gd5 O49 2.469(11) . ?
Gd5 O55 2.472(11) . ?
Gd5 O46 2.491(11) . ?
Gd5 O56 2.628(12) . ?
Gd5 N26 2.726(15) . ?
Gd5 O66 2.73(2) . ?
Gd5 O58 2.747(3) . ?
Gd5 N24 2.771(13) . ?
N24 O47 1.227(14) . ?
N24 O48 1.260(15) . ?
N24 O46 1.292(16) . ?
N24 Gd4 2.977(13) . ?
O46 Gd4 2.458(10) . ?
O48 Gd4 2.633(11) . ?
N25 O51 1.232(15) . ?
N25 O49 1.263(17) . ?
N25 O50 1.272(16) . ?
O49 Gd4 2.506(11) . ?
O50 Gd4 2.618(10) . ?
N26 O52 1.208(16) . ?
N26 O54 1.229(16) . ?
N26 O53 1.293(16) . ?
O52 Gd4 2.728(14) . ?
O53 Gd4 2.480(11) . ?
N27 O57 1.222(15) . ?
N27 O56 1.243(15) . ?
N27 O55 1.250(16) . ?
N27 Gd4 2.857(13) . ?
O55 Gd4 2.508(11) . ?
O56 Gd4 2.313(13) . ?
N28 O58 1.2600(2) . ?
N28 O60 1.2600(3) . ?
N28 O59 1.2633(3) . ?
N28 Gd4 2.847(2) . ?
O58 Gd4 2.393(2) . ?
O59 Gd4 2.551(2) . ?
O60 N29 1.2600(2) . ?
N29 O62 1.2600(3) . ?
N29 O61 1.2600(2) . ?
C79 C80 1.33(2) . ?
C79 C84 1.358(18) . ?
C79 C85 1.56(2) . ?
C80 C81 1.40(2) . ?
C80 C86 1.54(2) . ?
C81 C82 1.476(18) . ?
C81 H61 0.9500 . ?
C82 C83 1.384(19) . ?
C82 H62 0.9500 . ?
C83 C84 1.429(19) . ?
C83 H63 0.9500 . ?
C84 H64 0.9500 . ?
C85 H69 0.9800 . ?
C85 H70 0.9800 . ?
C85 H71 0.9800 . ?
C86 H72 0.9800 . ?
C86 H73 0.9800 . ?
C86 H74 0.9800 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C87 C93 1.43(2) . ?
C88 C94 1.34(2) . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C89 H65 0.9500 . ?
C90 C91 1.3900 . ?
C90 H66 0.9500 . ?
C91 C92 1.3900 . ?
C91 H67 0.9500 . ?
C92 H68 0.9500 . ?
C93 H75 0.9800 . ?
C93 H76 0.9800 . ?
C93 H77 0.9800 . ?
C94 H78 0.9800 . ?
C94 H79 0.9800 . ?
C94 H80 0.9800 . ?
N30 C95 1.267(19) . ?
C95 C96 1.3508(3) . ?
N31 C97 1.1500(3) . ?
C97 C98 1.3500(3) . ?
C97 O67 1.39(3) 8_575 ?
C98 O67 1.48(3) 8_575 ?
O63 O64 1.42(5) . ?
O63 O64 1.42(5) 2_565 ?
O64 O64 1.76(7) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O2 103.7(2) . . ?
O6 Gd1 O8 151.8(2) . . ?
O2 Gd1 O8 77.5(2) . . ?
O6 Gd1 O4 83.1(2) . . ?
O2 Gd1 O4 149.2(2) . . ?
O8 Gd1 O4 110.6(2) . . ?
O6 Gd1 O7 135.2(2) . . ?
O2 Gd1 O7 83.5(2) . . ?
O8 Gd1 O7 73.0(2) . . ?
O4 Gd1 O7 71.5(2) . . ?
O6 Gd1 O1 76.0(2) . . ?
O2 Gd1 O1 72.8(2) . . ?
O8 Gd1 O1 77.5(2) . . ?
O4 Gd1 O1 137.3(2) . . ?
O7 Gd1 O1 145.5(2) . . ?
O6 Gd1 O5 72.1(2) . . ?
O2 Gd1 O5 73.1(2) . . ?
O8 Gd1 O5 132.9(2) . . ?
O4 Gd1 O5 80.9(2) . . ?
O7 Gd1 O5 67.9(2) . . ?
O1 Gd1 O5 125.3(2) . . ?
O6 Gd1 O3 85.3(2) . . ?
O2 Gd1 O3 138.1(2) . . ?
O8 Gd1 O3 76.5(2) . . ?
O4 Gd1 O3 71.7(2) . . ?
O7 Gd1 O3 118.7(2) . . ?
O1 Gd1 O3 69.9(2) . . ?
O5 Gd1 O3 146.4(2) . . ?
O10 Gd2 O10 150.9(4) . 2 ?
O10 Gd2 O9 134.9(3) . 2 ?
O10 Gd2 O9 73.1(3) 2 2 ?
O10 Gd2 O9 73.1(3) . . ?
O10 Gd2 O9 134.9(3) 2 . ?
O9 Gd2 O9 68.9(4) 2 . ?
O10 Gd2 O12 108.6(3) . 2 ?
O10 Gd2 O12 79.1(3) 2 2 ?
O9 Gd2 O12 82.6(3) 2 2 ?
O9 Gd2 O12 72.9(3) . 2 ?
O10 Gd2 O12 79.1(3) . . ?
O10 Gd2 O12 108.6(3) 2 . ?
O9 Gd2 O12 72.9(3) 2 . ?
O9 Gd2 O12 82.6(3) . . ?
O12 Gd2 O12 150.3(4) 2 . ?
O10 Gd2 O11 74.3(3) . 2 ?
O10 Gd2 O11 81.8(3) 2 2 ?
O9 Gd2 O11 147.6(3) 2 2 ?
O9 Gd2 O11 120.6(3) . 2 ?
O12 Gd2 O11 72.6(2) 2 2 ?
O12 Gd2 O11 136.1(3) . 2 ?
O10 Gd2 O11 81.8(3) . . ?
O10 Gd2 O11 74.3(3) 2 . ?
O9 Gd2 O11 120.6(3) 2 . ?
O9 Gd2 O11 147.6(3) . . ?
O12 Gd2 O11 136.1(3) 2 . ?
O12 Gd2 O11 72.6(2) . . ?
O11 Gd2 O11 69.6(3) 2 . ?
N1 Mn1 N3 143.4(3) . . ?
N1 Mn1 O13 88.3(3) . . ?
N3 Mn1 O13 88.4(3) . . ?
N1 Mn1 O16 90.7(3) . . ?
N3 Mn1 O16 99.0(3) . . ?
O13 Mn1 O16 168.9(3) . . ?
N1 Mn1 O3 144.5(3) . . ?
N3 Mn1 O3 71.7(3) . . ?
O13 Mn1 O3 88.2(2) . . ?
O16 Mn1 O3 86.1(3) . . ?
N1 Mn1 O1 71.0(3) . . ?
N3 Mn1 O1 144.0(3) . . ?
O13 Mn1 O1 81.4(2) . . ?
O16 Mn1 O1 87.8(2) . . ?
O3 Mn1 O1 73.6(2) . . ?
N1 Mn1 O17 81.5(3) . . ?
N3 Mn1 O17 75.8(3) . . ?
O13 Mn1 O17 135.7(3) . . ?
O16 Mn1 O17 54.9(3) . . ?
O3 Mn1 O17 123.5(3) . . ?
O1 Mn1 O17 133.4(3) . . ?
O22 Mn2 N5 90.2(3) . . ?
O22 Mn2 O19 173.9(2) . . ?
N5 Mn2 O19 86.4(3) . . ?
O22 Mn2 O5 84.1(2) . . ?
N5 Mn2 O5 71.2(3) . . ?
O19 Mn2 O5 90.1(2) . . ?
O22 Mn2 O7 100.9(2) . . ?
N5 Mn2 O7 139.5(3) . . ?
O19 Mn2 O7 78.7(2) . . ?
O5 Mn2 O7 71.4(2) . . ?
O22 Mn2 N7 90.1(3) . . ?
N5 Mn2 N7 149.1(3) . . ?
O19 Mn2 N7 95.4(3) . . ?
O5 Mn2 N7 139.6(2) . . ?
O7 Mn2 N7 70.5(2) . . ?
O22 Mn2 O20 129.8(2) . . ?
N5 Mn2 O20 78.7(3) . . ?
O19 Mn2 O20 54.2(2) . . ?
O5 Mn2 O20 134.6(2) . . ?
O7 Mn2 O20 119.2(2) . . ?
N7 Mn2 O20 77.5(3) . . ?
O25 Mn3 O25 168.9(4) . 2 ?
O25 Mn3 N9 92.5(5) . . ?
O25 Mn3 N9 90.6(5) 2 . ?
O25 Mn3 N9 90.6(5) . 2 ?
O25 Mn3 N9 92.5(5) 2 2 ?
N9 Mn3 N9 147.4(6) . 2 ?
O25 Mn3 O9 80.1(3) . . ?
O25 Mn3 O9 90.8(3) 2 . ?
N9 Mn3 O9 71.4(4) . . ?
N9 Mn3 O9 140.8(4) 2 . ?
O25 Mn3 O9 90.8(3) . 2 ?
O25 Mn3 O9 80.1(3) 2 2 ?
N9 Mn3 O9 140.8(4) . 2 ?
N9 Mn3 O9 71.4(4) 2 2 ?
O9 Mn3 O9 70.8(4) . 2 ?
O25 Mn3 O26 54.4(4) . . ?
O25 Mn3 O26 136.6(4) 2 . ?
N9 Mn3 O26 76.7(4) . . ?
N9 Mn3 O26 79.0(5) 2 . ?
O9 Mn3 O26 122.3(4) . . ?
O9 Mn3 O26 133.9(3) 2 . ?
O25 Mn3 O26 136.6(4) . 2 ?
O25 Mn3 O26 54.5(4) 2 2 ?
N9 Mn3 O26 79.0(5) . 2 ?
N9 Mn3 O26 76.7(4) 2 2 ?
O9 Mn3 O26 133.9(3) . 2 ?
O9 Mn3 O26 122.3(4) 2 2 ?
O26 Mn3 O26 82.3(6) . 2 ?
O28 Mn4 O28 172.8(4) 2 . ?
O28 Mn4 N11 94.7(4) 2 2 ?
O28 Mn4 N11 87.4(4) . 2 ?
O28 Mn4 N11 87.4(4) 2 . ?
O28 Mn4 N11 94.7(4) . . ?
N11 Mn4 N11 146.5(5) 2 . ?
O28 Mn4 O11 84.8(3) 2 2 ?
O28 Mn4 O11 89.4(3) . 2 ?
N11 Mn4 O11 70.8(3) 2 2 ?
N11 Mn4 O11 142.5(3) . 2 ?
O28 Mn4 O11 89.4(3) 2 . ?
O28 Mn4 O11 84.8(3) . . ?
N11 Mn4 O11 142.5(3) 2 . ?
N11 Mn4 O11 70.8(3) . . ?
O11 Mn4 O11 72.5(4) 2 . ?
O28 Mn4 O29 53.8(3) 2 2 ?
O28 Mn4 O29 133.4(4) . 2 ?
N11 Mn4 O29 75.5(3) 2 2 ?
N11 Mn4 O29 79.1(3) . 2 ?
O11 Mn4 O29 123.2(3) 2 2 ?
O11 Mn4 O29 133.3(3) . 2 ?
O28 Mn4 O29 133.4(4) 2 . ?
O28 Mn4 O29 53.8(3) . . ?
N11 Mn4 O29 79.1(3) 2 . ?
N11 Mn4 O29 75.5(3) . . ?
O11 Mn4 O29 133.3(3) 2 . ?
O11 Mn4 O29 123.2(3) . . ?
O29 Mn4 O29 80.2(5) 2 . ?
C1 N1 C5 117.6(10) . . ?
C1 N1 Mn1 123.9(8) . . ?
C5 N1 Mn1 118.4(6) . . ?
C13 N2 C9 122.3(9) . . ?
C13 N2 H1 118.9 . . ?
C9 N2 H1 118.9 . . ?
C14 N3 C18 117.1(10) . . ?
C14 N3 Mn1 124.6(8) . . ?
C18 N3 Mn1 118.3(6) . . ?
C26 N4 C22 124.0(9) . . ?
C26 N4 H2 118.0 . . ?
C22 N4 H2 118.0 . . ?
C27 N5 C31 117.8(9) . . ?
C27 N5 Mn2 123.7(7) . . ?
C31 N5 Mn2 118.4(6) . . ?
C39 N6 C35 123.7(10) . . ?
C39 N6 H3 118.1 . . ?
C35 N6 H3 118.1 . . ?
C40 N7 C44 117.8(9) . . ?
C40 N7 Mn2 126.6(7) . . ?
C44 N7 Mn2 115.5(6) . . ?
C52 N8 C48 122.5(9) . . ?
C52 N8 H4 118.7 . . ?
C48 N8 H4 118.7 . . ?
C53 N9 C57 117.4(13) . . ?
C53 N9 Mn3 124.9(12) . . ?
C57 N9 Mn3 117.5(9) . . ?
C65 N10 C61 123.8(15) . . ?
C65 N10 H5 118.1 . . ?
C61 N10 H5 118.1 . . ?
C66 N11 C70 118.0(10) . . ?
C66 N11 Mn4 123.7(8) . . ?
C70 N11 Mn4 118.0(7) . . ?
C74 N12 C78 122.6(11) . . ?
C74 N12 H6 118.7 . . ?
C78 N12 H6 118.7 . . ?
C6 O1 Mn1 115.5(6) . . ?
C6 O1 Gd1 135.5(6) . . ?
Mn1 O1 Gd1 107.5(3) . . ?
C8 O2 Gd1 135.1(6) . . ?
C19 O3 Mn1 117.6(6) . . ?
C19 O3 Gd1 133.5(6) . . ?
Mn1 O3 Gd1 108.9(3) . . ?
C21 O4 Gd1 134.1(6) . . ?
C32 O5 Mn2 118.0(5) . . ?
C32 O5 Gd1 131.5(6) . . ?
Mn2 O5 Gd1 110.1(3) . . ?
C34 O6 Gd1 134.4(6) . . ?
C45 O7 Mn2 114.6(5) . . ?
C45 O7 Gd1 134.1(6) . . ?
Mn2 O7 Gd1 110.5(3) . . ?
C47 O8 Gd1 134.7(6) . . ?
C58 O9 Mn3 116.0(8) . . ?
C58 O9 Gd2 133.8(8) . . ?
Mn3 O9 Gd2 110.1(4) . . ?
C60 O10 Gd2 134.1(9) . . ?
C71 O11 Mn4 118.4(6) . . ?
C71 O11 Gd2 132.7(6) . . ?
Mn4 O11 Gd2 108.9(3) . . ?
C73 O12 Gd2 134.4(6) . . ?
N1 C1 C2 123.6(12) . . ?
N1 C1 H7 118.2 . . ?
C2 C1 H7 118.2 . . ?
C3 C2 C1 117.7(11) . . ?
C3 C2 H8 121.2 . . ?
C1 C2 H8 121.2 . . ?
C2 C3 C4 120.2(11) . . ?
C2 C3 H9 119.9 . . ?
C4 C3 H9 119.9 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H10 120.4 . . ?
C3 C4 H10 120.4 . . ?
N1 C5 C4 121.7(9) . . ?
N1 C5 C6 114.9(9) . . ?
C4 C5 C6 123.4(10) . . ?
O1 C6 C7 124.5(8) . . ?
O1 C6 C5 116.3(8) . . ?
C7 C6 C5 119.2(9) . . ?
C8 C7 C6 125.0(9) . . ?
C8 C7 H11 117.5 . . ?
C6 C7 H11 117.5 . . ?
O2 C8 C7 126.1(9) . . ?
O2 C8 C9 116.1(8) . . ?
C7 C8 C9 117.7(8) . . ?
N2 C9 C10 118.9(9) . . ?
N2 C9 C8 115.2(8) . . ?
C10 C9 C8 125.9(9) . . ?
C9 C10 C11 118.9(9) . . ?
C9 C10 H12 120.5 . . ?
C11 C10 H12 120.5 . . ?
C12 C11 C10 120.7(10) . . ?
C12 C11 H13 119.6 . . ?
C10 C11 H13 119.6 . . ?
C13 C12 C11 118.1(10) . . ?
C13 C12 H14 120.9 . . ?
C11 C12 H14 120.9 . . ?
N2 C13 C12 120.9(10) . . ?
N2 C13 H15 119.5 . . ?
C12 C13 H15 119.5 . . ?
N3 C14 C15 123.5(12) . . ?
N3 C14 H16 118.3 . . ?
C15 C14 H16 118.3 . . ?
C16 C15 C14 118.6(10) . . ?
C16 C15 H17 120.7 . . ?
C14 C15 H17 120.7 . . ?
C15 C16 C17 120.9(12) . . ?
C15 C16 H18 119.5 . . ?
C17 C16 H18 119.5 . . ?
C18 C17 C16 117.2(11) . . ?
C18 C17 H19 121.4 . . ?
C16 C17 H19 121.4 . . ?
N3 C18 C17 122.6(9) . . ?
N3 C18 C19 113.8(9) . . ?
C17 C18 C19 123.5(10) . . ?
O3 C19 C20 123.9(8) . . ?
O3 C19 C18 117.7(9) . . ?
C20 C19 C18 118.2(9) . . ?
C19 C20 C21 124.5(9) . . ?
C19 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
O4 C21 C20 126.8(9) . . ?
O4 C21 C22 115.7(8) . . ?
C20 C21 C22 117.5(9) . . ?
N4 C22 C23 117.5(9) . . ?
N4 C22 C21 115.1(8) . . ?
C23 C22 C21 127.4(9) . . ?
C24 C23 C22 118.9(10) . . ?
C24 C23 H21 120.6 . . ?
C22 C23 H21 120.6 . . ?
C25 C24 C23 121.1(10) . . ?
C25 C24 H22 119.5 . . ?
C23 C24 H22 119.5 . . ?
C26 C25 C24 118.2(10) . . ?
C26 C25 H23 120.9 . . ?
C24 C25 H23 120.9 . . ?
N4 C26 C25 120.4(10) . . ?
N4 C26 H24 119.8 . . ?
C25 C26 H24 119.8 . . ?
N5 C27 C28 123.3(10) . . ?
N5 C27 H25 118.4 . . ?
C28 C27 H25 118.4 . . ?
C29 C28 C27 117.6(10) . . ?
C29 C28 H26 121.2 . . ?
C27 C28 H26 121.2 . . ?
C28 C29 C30 120.3(10) . . ?
C28 C29 H27 119.9 . . ?
C30 C29 H27 119.9 . . ?
C31 C30 C29 118.3(10) . . ?
C31 C30 H28 120.8 . . ?
C29 C30 H28 120.8 . . ?
N5 C31 C30 122.7(9) . . ?
N5 C31 C32 113.9(8) . . ?
C30 C31 C32 123.3(9) . . ?
O5 C32 C33 123.9(8) . . ?
O5 C32 C31 116.9(8) . . ?
C33 C32 C31 119.1(9) . . ?
C32 C33 C34 124.1(9) . . ?
C32 C33 H29 117.9 . . ?
C34 C33 H29 117.9 . . ?
O6 C34 C33 126.4(9) . . ?
O6 C34 C35 115.5(8) . . ?
C33 C34 C35 117.9(9) . . ?
N6 C35 C36 118.3(9) . . ?
N6 C35 C34 115.4(9) . . ?
C36 C35 C34 126.3(9) . . ?
C35 C36 C37 118.9(10) . . ?
C35 C36 H30 120.6 . . ?
C37 C36 H30 120.6 . . ?
C38 C37 C36 120.7(12) . . ?
C38 C37 H31 119.7 . . ?
C36 C37 H31 119.7 . . ?
C37 C38 C39 118.7(10) . . ?
C37 C38 H32 120.7 . . ?
C39 C38 H32 120.7 . . ?
N6 C39 C38 119.7(11) . . ?
N6 C39 H33 120.2 . . ?
C38 C39 H33 120.2 . . ?
N7 C40 C41 123.1(10) . . ?
N7 C40 H34 118.4 . . ?
C41 C40 H34 118.4 . . ?
C40 C41 C42 118.9(9) . . ?
C40 C41 H35 120.6 . . ?
C42 C41 H35 120.6 . . ?
C43 C42 C41 119.1(10) . . ?
C43 C42 H36 120.4 . . ?
C41 C42 H36 120.4 . . ?
C42 C43 C44 119.7(10) . . ?
C42 C43 H37 120.2 . . ?
C44 C43 H37 120.2 . . ?
N7 C44 C43 121.3(9) . . ?
N7 C44 C45 115.6(8) . . ?
C43 C44 C45 123.0(9) . . ?
O7 C45 C46 125.1(8) . . ?
O7 C45 C44 116.0(8) . . ?
C46 C45 C44 118.8(8) . . ?
C45 C46 C47 123.6(9) . . ?
C45 C46 H38 118.2 . . ?
C47 C46 H38 118.2 . . ?
O8 C47 C46 126.7(9) . . ?
O8 C47 C48 116.0(8) . . ?
C46 C47 C48 117.3(8) . . ?
N8 C48 C49 118.6(9) . . ?
N8 C48 C47 115.5(8) . . ?
C49 C48 C47 125.9(8) . . ?
C48 C49 C50 120.3(9) . . ?
C48 C49 H39 119.8 . . ?
C50 C49 H39 119.8 . . ?
C51 C50 C49 119.8(10) . . ?
C51 C50 H40 120.1 . . ?
C49 C50 H40 120.1 . . ?
C50 C51 C52 119.6(10) . . ?
C50 C51 H41 120.2 . . ?
C52 C51 H41 120.2 . . ?
N8 C52 C51 119.0(9) . . ?
N8 C52 H42 120.5 . . ?
C51 C52 H42 120.5 . . ?
N9 C53 C54 123.2(16) . . ?
N9 C53 H43 118.4 . . ?
C54 C53 H43 118.4 . . ?
C53 C54 C55 119.3(15) . . ?
C53 C54 H44 120.4 . . ?
C55 C54 H44 120.4 . . ?
C54 C55 C56 119.6(16) . . ?
C54 C55 H45 120.2 . . ?
C56 C55 H45 120.2 . . ?
C57 C56 C55 116.8(16) . . ?
C57 C56 H46 121.6 . . ?
C55 C56 H46 121.6 . . ?
N9 C57 C56 123.7(13) . . ?
N9 C57 C58 113.8(12) . . ?
C56 C57 C58 122.4(14) . . ?
O9 C58 C59 124.3(13) . . ?
O9 C58 C57 118.0(13) . . ?
C59 C58 C57 117.5(14) . . ?
C58 C59 C60 125.4(14) . . ?
C58 C59 H47 117.3 . . ?
C60 C59 H47 117.3 . . ?
O10 C60 C59 124.9(14) . . ?
O10 C60 C61 115.2(12) . . ?
C59 C60 C61 119.8(13) . . ?
N10 C61 C62 118.1(15) . . ?
N10 C61 C60 116.6(13) . . ?
C62 C61 C60 124.8(15) . . ?
C63 C62 C61 119.0(19) . . ?
C63 C62 H48 120.5 . . ?
C61 C62 H48 120.5 . . ?
C62 C63 C64 121(2) . . ?
C62 C63 H49 119.3 . . ?
C64 C63 H49 119.3 . . ?
C63 C64 C65 118.8(18) . . ?
C63 C64 H50 120.6 . . ?
C65 C64 H50 120.6 . . ?
N10 C65 C64 118.7(17) . . ?
N10 C65 H51 120.7 . . ?
C64 C65 H51 120.7 . . ?
N11 C66 C67 123.8(11) . . ?
N11 C66 H52 118.1 . . ?
C67 C66 H52 118.1 . . ?
C66 C67 C68 117.6(11) . . ?
C66 C67 H53 121.2 . . ?
C68 C67 H53 121.2 . . ?
C67 C68 C69 119.8(11) . . ?
C67 C68 H54 120.1 . . ?
C69 C68 H54 120.1 . . ?
C70 C69 C68 119.2(11) . . ?
C70 C69 H55 120.4 . . ?
C68 C69 H55 120.4 . . ?
N11 C70 C69 121.5(10) . . ?
N11 C70 C71 114.5(9) . . ?
C69 C70 C71 124.0(10) . . ?
O11 C71 C72 125.3(9) . . ?
O11 C71 C70 116.3(9) . . ?
C72 C71 C70 118.1(9) . . ?
C71 C72 C73 124.2(9) . . ?
C71 C72 H56 117.9 . . ?
C73 C72 H56 117.9 . . ?
O12 C73 C72 126.2(9) . . ?
O12 C73 C74 114.8(9) . . ?
C72 C73 C74 118.9(9) . . ?
N12 C74 C75 118.1(10) . . ?
N12 C74 C73 115.1(10) . . ?
C75 C74 C73 126.5(10) . . ?
C74 C75 C76 119.0(12) . . ?
C74 C75 H57 120.5 . . ?
C76 C75 H57 120.5 . . ?
C77 C76 C75 120.7(14) . . ?
C77 C76 H58 119.6 . . ?
C75 C76 H58 119.6 . . ?
C78 C77 C76 118.8(13) . . ?
C78 C77 H59 120.6 . . ?
C76 C77 H59 120.6 . . ?
C77 C78 N12 120.7(14) . . ?
C77 C78 H60 119.6 . . ?
N12 C78 H60 119.6 . . ?
O15 N13 O14 121.8(9) . . ?
O15 N13 O13 119.9(8) . . ?
O14 N13 O13 118.3(9) . . ?
N13 O13 Mn1 101.2(6) . . ?
O18 N14 O17 121.8(10) . . ?
O18 N14 O16 119.5(11) . . ?
O17 N14 O16 118.7(10) . . ?
N14 O16 Mn1 96.7(7) . . ?
N14 O17 Mn1 89.6(6) . . ?
O21 N15 O20 121.8(8) . . ?
O21 N15 O19 121.3(9) . . ?
O20 N15 O19 116.9(8) . . ?
N15 O19 Mn2 97.2(5) . . ?
N15 O20 Mn2 91.5(5) . . ?
O24 N16 O23 123.4(8) . . ?
O24 N16 O22 120.1(9) . . ?
O23 N16 O22 116.4(8) . . ?
N16 O22 Mn2 103.1(5) . . ?
O27 N17 O26 120.8(13) . . ?
O27 N17 O25 121.0(16) . . ?
O26 N17 O25 118.2(16) . . ?
N17 O25 Mn3 99.2(11) . . ?
N17 O26 Mn3 88.1(9) . . ?
O30 N18 O29 123.9(13) . . ?
O30 N18 O28 119.2(15) . . ?
O29 N18 O28 116.9(14) . . ?
N18 O28 Mn4 100.1(9) . . ?
N18 O29 Mn4 89.0(8) . . ?
O32 Gd3 O34 118.5(3) . . ?
O32 Gd3 O35 147.8(3) . . ?
O34 Gd3 O35 51.9(3) . . ?
O32 Gd3 O40 122.4(3) . . ?
O34 Gd3 O40 118.5(3) . . ?
O35 Gd3 O40 71.6(3) . . ?
O32 Gd3 O38 83.6(3) . . ?
O34 Gd3 O38 97.6(3) . . ?
O35 Gd3 O38 125.9(3) . . ?
O40 Gd3 O38 96.8(3) . . ?
O32 Gd3 O41 74.5(3) . . ?
O34 Gd3 O41 164.2(3) . . ?
O35 Gd3 O41 122.1(3) . . ?
O40 Gd3 O41 51.1(3) . . ?
O38 Gd3 O41 74.1(3) . . ?
O32 Gd3 O31 51.9(3) . . ?
O34 Gd3 O31 69.3(3) . . ?
O35 Gd3 O31 118.3(3) . . ?
O40 Gd3 O31 169.2(3) . . ?
O38 Gd3 O31 74.1(3) . . ?
O41 Gd3 O31 119.5(3) . . ?
O32 Gd3 O37 134.3(3) . . ?
O34 Gd3 O37 72.7(3) . . ?
O35 Gd3 O37 76.0(3) . . ?
O40 Gd3 O37 71.9(3) . . ?
O38 Gd3 O37 50.7(3) . . ?
O41 Gd3 O37 91.9(3) . . ?
O31 Gd3 O37 105.3(3) . . ?
O32 Gd3 O43 76.5(3) . . ?
O34 Gd3 O43 114.8(3) . . ?
O35 Gd3 O43 81.5(3) . . ?
O40 Gd3 O43 73.0(3) . . ?
O38 Gd3 O43 147.1(3) . . ?
O41 Gd3 O43 75.5(3) . . ?
O31 Gd3 O43 111.4(3) . . ?
O37 Gd3 O43 142.8(3) . . ?
O32 Gd3 O44 74.4(3) . . ?
O34 Gd3 O44 71.6(3) . . ?
O35 Gd3 O44 73.5(2) . . ?
O40 Gd3 O44 117.0(3) . . ?
O38 Gd3 O44 145.8(3) . . ?
O41 Gd3 O44 122.7(3) . . ?
O31 Gd3 O44 71.7(2) . . ?
O37 Gd3 O44 142.6(3) . . ?
O43 Gd3 O44 51.1(3) . . ?
O32 Gd3 N19 25.9(3) . . ?
O34 Gd3 N19 93.7(3) . . ?
O35 Gd3 N19 136.3(3) . . ?
O40 Gd3 N19 147.8(3) . . ?
O38 Gd3 N19 78.9(3) . . ?
O41 Gd3 N19 97.7(3) . . ?
O31 Gd3 N19 26.1(3) . . ?
O37 Gd3 N19 123.4(3) . . ?
O43 Gd3 N19 93.2(3) . . ?
O44 Gd3 N19 69.8(3) . . ?
O32 Gd3 N20 137.4(3) . . ?
O34 Gd3 N20 25.7(3) . . ?
O35 Gd3 N20 26.3(3) . . ?
O40 Gd3 N20 95.4(3) . . ?
O38 Gd3 N20 113.2(3) . . ?
O41 Gd3 N20 146.4(3) . . ?
O31 Gd3 N20 93.6(3) . . ?
O37 Gd3 N20 72.4(3) . . ?
O43 Gd3 N20 99.0(3) . . ?
O44 Gd3 N20 70.7(3) . . ?
N19 Gd3 N20 115.8(3) . . ?
O33 N19 O32 121.4(11) . . ?
O33 N19 O31 122.9(11) . . ?
O32 N19 O31 115.7(8) . . ?
O33 N19 Gd3 174.2(8) . . ?
O32 N19 Gd3 56.8(5) . . ?
O31 N19 Gd3 59.1(5) . . ?
N19 O31 Gd3 94.8(6) . . ?
N19 O32 Gd3 97.3(6) . . ?
O36 N20 O34 122.0(11) . . ?
O36 N20 O35 122.1(12) . . ?
O34 N20 O35 115.8(10) . . ?
O36 N20 Gd3 178.7(9) . . ?
O34 N20 Gd3 57.7(5) . . ?
O35 N20 Gd3 58.1(5) . . ?
N20 O34 Gd3 96.7(6) . . ?
N20 O35 Gd3 95.6(6) . . ?
O39 N21 O37 121.6(10) . . ?
O39 N21 O38 123.2(9) . . ?
O37 N21 O38 115.1(9) . . ?
O39 N21 Gd3 179.0(8) . . ?
O37 N21 Gd3 57.9(5) . . ?
O38 N21 Gd3 57.2(5) . . ?
N21 O37 Gd3 96.8(6) . . ?
N21 O38 Gd3 97.4(6) . . ?
O42 N22 O40 123.1(10) . . ?
O42 N22 O41 122.8(10) . . ?
O40 N22 O41 114.1(9) . . ?
O42 N22 Gd3 178.2(8) . . ?
O40 N22 Gd3 56.9(5) . . ?
O41 N22 Gd3 57.3(5) . . ?
N22 O40 Gd3 97.8(6) . . ?
N22 O41 Gd3 97.0(6) . . ?
O45 N23 O43 122.9(19) . . ?
O45 N23 O44 122.0(19) . . ?
O43 N23 O44 115.1(17) . . ?
O45 N23 Gd3 177.4(13) . . ?
O43 N23 Gd3 57.4(9) . . ?
O44 N23 Gd3 57.8(9) . . ?
N23 O43 Gd3 97.1(11) . . ?
N23 O44 Gd3 96.7(11) . . ?
O48 Gd5 O52 75.6(4) . . ?
O48 Gd5 O50 85.6(4) . . ?
O52 Gd5 O50 77.9(5) . . ?
O48 Gd5 O53 129.8(4) . . ?
O52 Gd5 O53 54.4(4) . . ?
O50 Gd5 O53 80.8(4) . . ?
O48 Gd5 O49 76.4(4) . . ?
O52 Gd5 O49 124.4(5) . . ?
O50 Gd5 O49 52.9(4) . . ?
O53 Gd5 O49 126.9(4) . . ?
O48 Gd5 O55 81.5(4) . . ?
O52 Gd5 O55 75.2(6) . . ?
O50 Gd5 O55 152.3(5) . . ?
O53 Gd5 O55 88.8(5) . . ?
O49 Gd5 O55 144.2(5) . . ?
O48 Gd5 O46 54.3(4) . . ?
O52 Gd5 O46 122.5(4) . . ?
O50 Gd5 O46 119.3(4) . . ?
O53 Gd5 O46 159.5(4) . . ?
O49 Gd5 O46 72.8(3) . . ?
O55 Gd5 O46 71.5(5) . . ?
O48 Gd5 O56 128.2(4) . . ?
O52 Gd5 O56 98.3(5) . . ?
O50 Gd5 O56 144.5(4) . . ?
O53 Gd5 O56 69.1(5) . . ?
O49 Gd5 O56 136.4(5) . . ?
O55 Gd5 O56 48.1(4) . . ?
O46 Gd5 O56 92.8(4) . . ?
O48 Gd5 N26 101.6(4) . . ?
O52 Gd5 N26 26.1(4) . . ?
O50 Gd5 N26 77.7(4) . . ?
O53 Gd5 N26 28.3(4) . . ?
O49 Gd5 N26 130.6(4) . . ?
O55 Gd5 N26 81.0(5) . . ?
O46 Gd5 N26 145.2(4) . . ?
O56 Gd5 N26 84.0(5) . . ?
O48 Gd5 O66 115.0(5) . . ?
O52 Gd5 O66 163.0(6) . . ?
O50 Gd5 O66 114.9(5) . . ?
O53 Gd5 O66 114.5(5) . . ?
O49 Gd5 O66 72.2(6) . . ?
O55 Gd5 O66 92.8(6) . . ?
O46 Gd5 O66 62.6(4) . . ?
O56 Gd5 O66 64.7(6) . . ?
N26 Gd5 O66 141.5(5) . . ?
O48 Gd5 O58 152.2(3) . . ?
O52 Gd5 O58 121.8(3) . . ?
O50 Gd5 O58 78.2(3) . . ?
O53 Gd5 O58 69.9(3) . . ?
O49 Gd5 O58 75.8(3) . . ?
O55 Gd5 O58 122.1(3) . . ?
O46 Gd5 O58 115.5(3) . . ?
O56 Gd5 O58 74.0(3) . . ?
N26 Gd5 O58 96.9(3) . . ?
O66 Gd5 O58 54.7(4) . . ?
O48 Gd5 N24 26.5(4) . . ?
O52 Gd5 N24 98.8(4) . . ?
O50 Gd5 N24 102.9(4) . . ?
O53 Gd5 N24 152.0(4) . . ?
O49 Gd5 N24 72.6(4) . . ?
O55 Gd5 N24 75.0(4) . . ?
O46 Gd5 N24 27.8(3) . . ?
O56 Gd5 N24 112.5(4) . . ?
N26 Gd5 N24 124.6(5) . . ?
O66 Gd5 N24 89.4(5) . . ?
O58 Gd5 N24 138.1(3) . . ?
O47 N24 O48 122.3(14) . . ?
O47 N24 O46 121.4(13) . . ?
O48 N24 O46 116.3(12) . . ?
O47 N24 Gd5 174.5(11) . . ?
O48 N24 Gd5 52.3(7) . . ?
O46 N24 Gd5 64.0(7) . . ?
O47 N24 Gd4 175.3(11) . . ?
O48 N24 Gd4 62.0(7) . . ?
O46 N24 Gd4 54.3(6) . . ?
N24 O46 Gd4 100.4(8) . . ?
N24 O46 Gd5 88.3(8) . . ?
N24 O48 Gd5 101.2(9) . . ?
N24 O48 Gd4 93.0(9) . . ?
O51 N25 O49 121.5(15) . . ?
O51 N25 O50 123.3(15) . . ?
O49 N25 O50 115.2(13) . . ?
O51 N25 Gd5 168.2(10) . . ?
O49 N25 Gd5 61.6(7) . . ?
O50 N25 Gd5 55.2(7) . . ?
N25 O49 Gd5 91.7(9) . . ?
N25 O49 Gd4 100.5(9) . . ?
N25 O50 Gd5 98.1(9) . . ?
N25 O50 Gd4 94.8(9) . . ?
O52 N26 O54 121.8(16) . . ?
O52 N26 O53 117.5(15) . . ?
O54 N26 O53 120.7(14) . . ?
O52 N26 Gd5 56.3(9) . . ?
O54 N26 Gd5 177.2(11) . . ?
O53 N26 Gd5 61.3(8) . . ?
N26 O52 Gd5 97.7(11) . . ?
N26 O52 Gd4 92.2(11) . . ?
N26 O53 Gd5 90.4(9) . . ?
N26 O53 Gd4 102.0(9) . . ?
O57 N27 O56 125.4(14) . . ?
O57 N27 O55 121.2(14) . . ?
O56 N27 O55 113.5(12) . . ?
O57 N27 Gd4 177.4(11) . . ?
O56 N27 Gd4 52.2(7) . . ?
O55 N27 Gd4 61.3(7) . . ?
N27 O55 Gd5 102.9(9) . . ?
N27 O55 Gd4 92.8(9) . . ?
N27 O56 Gd4 102.7(9) . . ?
N27 O56 Gd5 95.2(9) . . ?
O58 N28 O60 120.172(13) . . ?
O58 N28 O59 119.914(16) . . ?
O60 N28 O59 119.914(4) . . ?
O58 N28 Gd4 56.44(5) . . ?
O60 N28 Gd4 174.58(5) . . ?
O59 N28 Gd4 63.65(5) . . ?
N28 O58 Gd4 97.54(6) . . ?
N28 O59 Gd4 90.00(5) . . ?
O62 N29 O61 119.638(12) . . ?
O62 N29 O60 120.181(5) . . ?
O61 N29 O60 120.181(12) . . ?
C80 C79 C84 120.0(15) . . ?
C80 C79 C85 123.0(14) . . ?
C84 C79 C85 116.9(15) . . ?
C79 C80 C81 123.5(14) . . ?
C79 C80 C86 113.3(15) . . ?
C81 C80 C86 123.2(15) . . ?
C80 C81 C82 119.3(14) . . ?
C80 C81 H61 120.3 . . ?
C82 C81 H61 120.3 . . ?
C83 C82 C81 114.1(14) . . ?
C83 C82 H62 122.9 . . ?
C81 C82 H62 122.9 . . ?
C82 C83 C84 123.5(13) . . ?
C82 C83 H63 118.2 . . ?
C84 C83 H63 118.2 . . ?
C79 C84 C83 119.5(15) . . ?
C79 C84 H64 120.3 . . ?
C83 C84 H64 120.3 . . ?
C79 C85 H69 109.5 . . ?
C79 C85 H70 109.5 . . ?
H69 C85 H70 109.5 . . ?
C79 C85 H71 109.5 . . ?
H69 C85 H71 109.5 . . ?
H70 C85 H71 109.5 . . ?
C80 C86 H72 109.5 . . ?
C80 C86 H73 109.5 . . ?
H72 C86 H73 109.5 . . ?
C80 C86 H74 109.5 . . ?
H72 C86 H74 109.5 . . ?
H73 C86 H74 109.5 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C93 118.8(17) . . ?
C92 C87 C93 121.2(17) . . ?
C94 C88 C87 128.6(18) . . ?
C94 C88 C89 111.4(18) . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H65 120.0 . . ?
C88 C89 H65 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H66 120.0 . . ?
C91 C90 H66 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H67 120.0 . . ?
C90 C91 H67 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H68 120.0 . . ?
C87 C92 H68 120.0 . . ?
C87 C93 H75 109.5 . . ?
C87 C93 H76 109.5 . . ?
H75 C93 H76 109.5 . . ?
C87 C93 H77 109.5 . . ?
H75 C93 H77 109.5 . . ?
H76 C93 H77 109.5 . . ?
C88 C94 H78 109.5 . . ?
C88 C94 H79 109.5 . . ?
H78 C94 H79 109.5 . . ?
C88 C94 H80 109.5 . . ?
H78 C94 H80 109.5 . . ?
H79 C94 H80 109.5 . . ?
N30 C95 C96 176.3(9) . . ?
N31 C97 C98 179.88(4) . . ?
N31 C97 O67 114.7(11) . 8_575 ?
C98 C97 O67 65.4(11) . 8_575 ?
C97 C98 O67 58.6(11) . 8_575 ?
O64 O63 O64 77(5) . 2_565 ?
O63 O64 O64 52(2) . 2_565 ?
C97 O67 C98 56.0(10) 8_576 8_576 ?
O56 Gd4 O58 86.9(3) . . ?
O56 Gd4 O46 102.0(4) . . ?
O58 Gd4 O46 132.1(3) . . ?
O56 Gd4 O53 73.0(5) . . ?
O58 Gd4 O53 74.7(3) . . ?
O46 Gd4 O53 153.1(4) . . ?
O56 Gd4 O49 158.1(5) . . ?
O58 Gd4 O49 81.9(3) . . ?
O46 Gd4 O49 72.7(3) . . ?
O53 Gd4 O49 121.3(4) . . ?
O56 Gd4 O55 51.0(4) . . ?
O58 Gd4 O55 137.6(3) . . ?
O46 Gd4 O55 71.4(4) . . ?
O53 Gd4 O55 86.0(5) . . ?
O49 Gd4 O55 139.3(4) . . ?
O56 Gd4 O59 82.8(3) . . ?
O58 Gd4 O59 52.32(5) . . ?
O46 Gd4 O59 81.8(3) . . ?
O53 Gd4 O59 122.6(3) . . ?
O49 Gd4 O59 75.4(3) . . ?
O55 Gd4 O59 117.1(4) . . ?
O56 Gd4 O50 146.3(5) . . ?
O58 Gd4 O50 79.8(2) . . ?
O46 Gd4 O50 110.0(3) . . ?
O53 Gd4 O50 73.7(4) . . ?
O49 Gd4 O50 49.3(3) . . ?
O55 Gd4 O50 130.7(5) . . ?
O59 Gd4 O50 111.6(3) . . ?
O56 Gd4 O48 124.4(4) . . ?
O58 Gd4 O48 148.6(2) . . ?
O46 Gd4 O48 50.3(3) . . ?
O53 Gd4 O48 110.0(4) . . ?
O49 Gd4 O48 69.1(4) . . ?
O55 Gd4 O48 73.5(4) . . ?
O59 Gd4 O48 126.4(3) . . ?
O50 Gd4 O48 72.4(3) . . ?
O56 Gd4 O52 94.9(5) . . ?
O58 Gd4 O52 118.5(3) . . ?
O46 Gd4 O52 107.7(4) . . ?
O53 Gd4 O52 48.2(4) . . ?
O49 Gd4 O52 107.0(4) . . ?
O55 Gd4 O52 67.3(5) . . ?
O59 Gd4 O52 170.5(3) . . ?
O50 Gd4 O52 65.7(4) . . ?
O48 Gd4 O52 62.3(3) . . ?
O56 Gd4 N28 85.5(3) . . ?
O58 Gd4 N28 26.03(3) . . ?
O46 Gd4 N28 106.9(3) . . ?
O53 Gd4 N28 99.1(3) . . ?
O49 Gd4 N28 76.2(3) . . ?
O55 Gd4 N28 132.8(4) . . ?
O59 Gd4 N28 26.34(2) . . ?
O50 Gd4 N28 95.1(2) . . ?
O48 Gd4 N28 142.8(2) . . ?
O52 Gd4 N28 144.5(3) . . ?
O56 Gd4 N27 25.1(4) . . ?
O58 Gd4 N27 111.9(3) . . ?
O46 Gd4 N27 86.4(4) . . ?
O53 Gd4 N27 78.6(4) . . ?
O49 Gd4 N27 159.0(4) . . ?
O55 Gd4 N27 25.9(4) . . ?
O59 Gd4 N27 100.1(3) . . ?
O50 Gd4 N27 145.8(4) . . ?
O48 Gd4 N27 99.3(4) . . ?
O52 Gd4 N27 80.9(4) . . ?
N28 Gd4 N27 109.0(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
C5 N1 C1 C2 -1(2) . . . . ?
Mn1 N1 C1 C2 176.2(11) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C1 N1 C5 C4 0.8(17) . . . . ?
Mn1 N1 C5 C4 -176.2(8) . . . . ?
C1 N1 C5 C6 179.7(10) . . . . ?
Mn1 N1 C5 C6 2.8(12) . . . . ?
C3 C4 C5 N1 -1.6(18) . . . . ?
C3 C4 C5 C6 179.6(11) . . . . ?
Mn1 O1 C6 C7 157.8(8) . . . . ?
Gd1 O1 C6 C7 -5.9(15) . . . . ?
Mn1 O1 C6 C5 -21.8(10) . . . . ?
Gd1 O1 C6 C5 174.5(6) . . . . ?
N1 C5 C6 O1 13.2(13) . . . . ?
C4 C5 C6 O1 -167.9(10) . . . . ?
N1 C5 C6 C7 -166.4(9) . . . . ?
C4 C5 C6 C7 12.5(15) . . . . ?
O1 C6 C7 C8 4.1(16) . . . . ?
C5 C6 C7 C8 -176.3(9) . . . . ?
Gd1 O2 C8 C7 -13.0(15) . . . . ?
Gd1 O2 C8 C9 167.8(6) . . . . ?
C6 C7 C8 O2 5.2(16) . . . . ?
C6 C7 C8 C9 -175.6(9) . . . . ?
C13 N2 C9 C10 1.4(14) . . . . ?
C13 N2 C9 C8 -176.7(9) . . . . ?
O2 C8 C9 N2 -9.0(12) . . . . ?
C7 C8 C9 N2 171.7(9) . . . . ?
O2 C8 C9 C10 173.1(9) . . . . ?
C7 C8 C9 C10 -6.2(14) . . . . ?
N2 C9 C10 C11 0.3(14) . . . . ?
C8 C9 C10 C11 178.1(9) . . . . ?
C9 C10 C11 C12 -2.8(16) . . . . ?
C10 C11 C12 C13 3.6(17) . . . . ?
C9 N2 C13 C12 -0.5(16) . . . . ?
C11 C12 C13 N2 -2.0(17) . . . . ?
C18 N3 C14 C15 -0.4(17) . . . . ?
Mn1 N3 C14 C15 179.7(9) . . . . ?
N3 C14 C15 C16 1.6(18) . . . . ?
C14 C15 C16 C17 -0.9(19) . . . . ?
C15 C16 C17 C18 -0.8(18) . . . . ?
C14 N3 C18 C17 -1.6(16) . . . . ?
Mn1 N3 C18 C17 178.3(8) . . . . ?
C14 N3 C18 C19 175.1(9) . . . . ?
Mn1 N3 C18 C19 -5.0(11) . . . . ?
C16 C17 C18 N3 2.2(17) . . . . ?
C16 C17 C18 C19 -174.2(10) . . . . ?
Mn1 O3 C19 C20 165.2(8) . . . . ?
Gd1 O3 C19 C20 -15.8(14) . . . . ?
Mn1 O3 C19 C18 -10.0(11) . . . . ?
Gd1 O3 C19 C18 169.0(6) . . . . ?
N3 C18 C19 O3 9.9(13) . . . . ?
C17 C18 C19 O3 -173.4(10) . . . . ?
N3 C18 C19 C20 -165.6(9) . . . . ?
C17 C18 C19 C20 11.1(15) . . . . ?
O3 C19 C20 C21 -8.0(16) . . . . ?
C18 C19 C20 C21 167.2(9) . . . . ?
Gd1 O4 C21 C20 11.3(14) . . . . ?
Gd1 O4 C21 C22 -169.8(6) . . . . ?
C19 C20 C21 O4 10.7(16) . . . . ?
C19 C20 C21 C22 -168.3(9) . . . . ?
C26 N4 C22 C23 -1.2(14) . . . . ?
C26 N4 C22 C21 179.0(9) . . . . ?
O4 C21 C22 N4 10.3(12) . . . . ?
C20 C21 C22 N4 -170.7(8) . . . . ?
O4 C21 C22 C23 -169.6(9) . . . . ?
C20 C21 C22 C23 9.4(14) . . . . ?
N4 C22 C23 C24 1.7(14) . . . . ?
C21 C22 C23 C24 -178.5(9) . . . . ?
C22 C23 C24 C25 -0.5(17) . . . . ?
C23 C24 C25 C26 -1.2(17) . . . . ?
C22 N4 C26 C25 -0.6(15) . . . . ?
C24 C25 C26 N4 1.8(16) . . . . ?
C31 N5 C27 C28 -0.5(15) . . . . ?
Mn2 N5 C27 C28 -177.7(8) . . . . ?
N5 C27 C28 C29 -0.3(16) . . . . ?
C27 C28 C29 C30 1.2(15) . . . . ?
C28 C29 C30 C31 -1.2(15) . . . . ?
C27 N5 C31 C30 0.5(14) . . . . ?
Mn2 N5 C31 C30 177.9(7) . . . . ?
C27 N5 C31 C32 177.5(8) . . . . ?
Mn2 N5 C31 C32 -5.2(10) . . . . ?
C29 C30 C31 N5 0.3(14) . . . . ?
C29 C30 C31 C32 -176.3(9) . . . . ?
Mn2 O5 C32 C33 161.5(7) . . . . ?
Gd1 O5 C32 C33 -25.5(13) . . . . ?
Mn2 O5 C32 C31 -14.4(10) . . . . ?
Gd1 O5 C32 C31 158.7(6) . . . . ?
N5 C31 C32 O5 12.9(12) . . . . ?
C30 C31 C32 O5 -170.2(9) . . . . ?
N5 C31 C32 C33 -163.2(9) . . . . ?
C30 C31 C32 C33 13.8(14) . . . . ?
O5 C32 C33 C34 -3.6(15) . . . . ?
C31 C32 C33 C34 172.2(9) . . . . ?
Gd1 O6 C34 C33 3.0(15) . . . . ?
Gd1 O6 C34 C35 179.0(6) . . . . ?
C32 C33 C34 O6 15.6(16) . . . . ?
C32 C33 C34 C35 -160.3(9) . . . . ?
C39 N6 C35 C36 0.8(16) . . . . ?
C39 N6 C35 C34 -179.7(10) . . . . ?
O6 C34 C35 N6 8.9(13) . . . . ?
C33 C34 C35 N6 -174.8(9) . . . . ?
O6 C34 C35 C36 -171.7(10) . . . . ?
C33 C34 C35 C36 4.7(15) . . . . ?
N6 C35 C36 C37 -0.9(16) . . . . ?
C34 C35 C36 C37 179.7(10) . . . . ?
C35 C36 C37 C38 0.5(18) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C35 N6 C39 C38 -0.4(19) . . . . ?
C37 C38 C39 N6 0(2) . . . . ?
C44 N7 C40 C41 0.3(15) . . . . ?
Mn2 N7 C40 C41 176.6(8) . . . . ?
N7 C40 C41 C42 -0.8(17) . . . . ?
C40 C41 C42 C43 1.7(16) . . . . ?
C41 C42 C43 C44 -2.2(15) . . . . ?
C40 N7 C44 C43 -0.8(13) . . . . ?
Mn2 N7 C44 C43 -177.5(7) . . . . ?
C40 N7 C44 C45 -178.5(8) . . . . ?
Mn2 N7 C44 C45 4.8(10) . . . . ?
C42 C43 C44 N7 1.7(14) . . . . ?
C42 C43 C44 C45 179.2(9) . . . . ?
Mn2 O7 C45 C46 146.3(7) . . . . ?
Gd1 O7 C45 C46 -21.9(14) . . . . ?
Mn2 O7 C45 C44 -31.0(9) . . . . ?
Gd1 O7 C45 C44 160.8(6) . . . . ?
N7 C44 C45 O7 17.6(11) . . . . ?
C43 C44 C45 O7 -160.0(9) . . . . ?
N7 C44 C45 C46 -159.8(8) . . . . ?
C43 C44 C45 C46 22.6(13) . . . . ?
O7 C45 C46 C47 9.5(15) . . . . ?
C44 C45 C46 C47 -173.3(8) . . . . ?
Gd1 O8 C47 C46 -12.4(14) . . . . ?
Gd1 O8 C47 C48 167.8(6) . . . . ?
C45 C46 C47 O8 7.6(15) . . . . ?
C45 C46 C47 C48 -172.6(8) . . . . ?
C52 N8 C48 C49 -2.4(13) . . . . ?
C52 N8 C48 C47 177.1(8) . . . . ?
O8 C47 C48 N8 19.9(11) . . . . ?
C46 C47 C48 N8 -159.9(8) . . . . ?
O8 C47 C48 C49 -160.6(9) . . . . ?
C46 C47 C48 C49 19.5(13) . . . . ?
N8 C48 C49 C50 -1.5(14) . . . . ?
C47 C48 C49 C50 179.0(9) . . . . ?
C48 C49 C50 C51 4.4(17) . . . . ?
C49 C50 C51 C52 -3.3(18) . . . . ?
C48 N8 C52 C51 3.5(15) . . . . ?
C50 C51 C52 N8 -0.5(17) . . . . ?
C57 N9 C53 C54 -1(3) . . . . ?
Mn3 N9 C53 C54 173.4(17) . . . . ?
N9 C53 C54 C55 1(4) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C57 -2(3) . . . . ?
C53 N9 C57 C56 -1(3) . . . . ?
Mn3 N9 C57 C56 -175.2(14) . . . . ?
C53 N9 C57 C58 -177.7(16) . . . . ?
Mn3 N9 C57 C58 8(2) . . . . ?
C55 C56 C57 N9 2(3) . . . . ?
C55 C56 C57 C58 178.6(17) . . . . ?
Mn3 O9 C58 C59 -155.1(12) . . . . ?
Gd2 O9 C58 C59 23(2) . . . . ?
Mn3 O9 C58 C57 20.6(16) . . . . ?
Gd2 O9 C58 C57 -161.4(9) . . . . ?
N9 C57 C58 O9 -19(2) . . . . ?
C56 C57 C58 O9 163.7(16) . . . . ?
N9 C57 C58 C59 156.7(15) . . . . ?
C56 C57 C58 C59 -20(2) . . . . ?
O9 C58 C59 C60 -1(2) . . . . ?
C57 C58 C59 C60 -176.4(13) . . . . ?
Gd2 O10 C60 C59 0.1(19) . . . . ?
Gd2 O10 C60 C61 -176.6(8) . . . . ?
C58 C59 C60 O10 -11(2) . . . . ?
C58 C59 C60 C61 165.8(14) . . . . ?
C65 N10 C61 C62 2(2) . . . . ?
C65 N10 C61 C60 174.6(12) . . . . ?
O10 C60 C61 N10 -11.4(17) . . . . ?
C59 C60 C61 N10 171.7(12) . . . . ?
O10 C60 C61 C62 160.5(13) . . . . ?
C59 C60 C61 C62 -16(2) . . . . ?
N10 C61 C62 C63 -3(2) . . . . ?
C60 C61 C62 C63 -174.6(16) . . . . ?
C61 C62 C63 C64 5(3) . . . . ?
C62 C63 C64 C65 -6(3) . . . . ?
C61 N10 C65 C64 -3(2) . . . . ?
C63 C64 C65 N10 5(3) . . . . ?
C70 N11 C66 C67 -1(2) . . . . ?
Mn4 N11 C66 C67 172.1(11) . . . . ?
N11 C66 C67 C68 -2(2) . . . . ?
C66 C67 C68 C69 4(2) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C66 N11 C70 C69 3.4(18) . . . . ?
Mn4 N11 C70 C69 -170.4(9) . . . . ?
C66 N11 C70 C71 -177.0(11) . . . . ?
Mn4 N11 C70 C71 9.2(13) . . . . ?
C68 C69 C70 N11 -1.6(18) . . . . ?
C68 C69 C70 C71 178.8(11) . . . . ?
Mn4 O11 C71 C72 -158.8(9) . . . . ?
Gd2 O11 C71 C72 21.4(17) . . . . ?
Mn4 O11 C71 C70 15.0(12) . . . . ?
Gd2 O11 C71 C70 -164.9(7) . . . . ?
N11 C70 C71 O11 -16.0(15) . . . . ?
C69 C70 C71 O11 163.6(11) . . . . ?
N11 C70 C71 C72 158.2(10) . . . . ?
C69 C70 C71 C72 -22.2(16) . . . . ?
O11 C71 C72 C73 1.7(18) . . . . ?
C70 C71 C72 C73 -171.9(10) . . . . ?
Gd2 O12 C73 C72 -1.0(18) . . . . ?
Gd2 O12 C73 C74 -177.6(7) . . . . ?
C71 C72 C73 O12 -12.2(19) . . . . ?
C71 C72 C73 C74 164.3(10) . . . . ?
C78 N12 C74 C75 0.1(19) . . . . ?
C78 N12 C74 C73 174.3(12) . . . . ?
O12 C73 C74 N12 -2.1(15) . . . . ?
C72 C73 C74 N12 -179.0(10) . . . . ?
O12 C73 C74 C75 171.5(12) . . . . ?
C72 C73 C74 C75 -5.3(18) . . . . ?
N12 C74 C75 C76 0.6(19) . . . . ?
C73 C74 C75 C76 -172.9(13) . . . . ?
C74 C75 C76 C77 0(2) . . . . ?
C75 C76 C77 C78 -2(3) . . . . ?
C76 C77 C78 N12 3(3) . . . . ?
C74 N12 C78 C77 -2(2) . . . . ?
O15 N13 O13 Mn1 179.4(8) . . . . ?
O14 N13 O13 Mn1 1.0(9) . . . . ?
O18 N14 O16 Mn1 -176.3(11) . . . . ?
O17 N14 O16 Mn1 3.5(12) . . . . ?
O18 N14 O17 Mn1 176.5(12) . . . . ?
O16 N14 O17 Mn1 -3.2(11) . . . . ?
O21 N15 O19 Mn2 173.7(8) . . . . ?
O20 N15 O19 Mn2 -4.9(9) . . . . ?
O21 N15 O20 Mn2 -174.0(8) . . . . ?
O19 N15 O20 Mn2 4.6(8) . . . . ?
O24 N16 O22 Mn2 -179.3(8) . . . . ?
O23 N16 O22 Mn2 3.2(9) . . . . ?
O27 N17 O25 Mn3 -179.0(14) . . . . ?
O26 N17 O25 Mn3 1.7(16) . . . . ?
O27 N17 O26 Mn3 179.2(16) . . . . ?
O25 N17 O26 Mn3 -1.5(14) . . . . ?
O30 N18 O28 Mn4 -175.1(13) . . . . ?
O29 N18 O28 Mn4 4.4(13) . . . . ?
O30 N18 O29 Mn4 175.6(15) . . . . ?
O28 N18 O29 Mn4 -3.8(11) . . . . ?
O33 N19 O31 Gd3 173.6(10) . . . . ?
O32 N19 O31 Gd3 -4.8(10) . . . . ?
O33 N19 O32 Gd3 -173.5(10) . . . . ?
O31 N19 O32 Gd3 4.9(10) . . . . ?
O36 N20 O34 Gd3 -178.5(10) . . . . ?
O35 N20 O34 Gd3 -0.7(10) . . . . ?
O36 N20 O35 Gd3 178.5(10) . . . . ?
O34 N20 O35 Gd3 0.7(10) . . . . ?
O39 N21 O37 Gd3 -179.0(8) . . . . ?
O38 N21 O37 Gd3 1.8(9) . . . . ?
O39 N21 O38 Gd3 179.0(8) . . . . ?
O37 N21 O38 Gd3 -1.9(9) . . . . ?
O42 N22 O40 Gd3 177.8(9) . . . . ?
O41 N22 O40 Gd3 -1.3(10) . . . . ?
O42 N22 O41 Gd3 -177.8(9) . . . . ?
O40 N22 O41 Gd3 1.3(10) . . . . ?
O45 N23 O43 Gd3 176.9(16) . . . . ?
O44 N23 O43 Gd3 -2.1(15) . . . . ?
O45 N23 O44 Gd3 -176.9(15) . . . . ?
O43 N23 O44 Gd3 2.1(15) . . . . ?
O47 N24 O46 Gd4 177.8(11) . . . . ?
O48 N24 O46 Gd4 -1.1(12) . . . . ?
O47 N24 O46 Gd5 178.6(12) . . . . ?
O48 N24 O46 Gd5 -0.3(11) . . . . ?
O47 N24 O48 Gd5 -178.6(11) . . . . ?
O46 N24 O48 Gd5 0.3(13) . . . . ?
O47 N24 O48 Gd4 -177.8(11) . . . . ?
O46 N24 O48 Gd4 1.0(11) . . . . ?
O51 N25 O49 Gd5 -166.9(12) . . . . ?
O50 N25 O49 Gd5 13.8(12) . . . . ?
O51 N25 O49 Gd4 -175.3(11) . . . . ?
O50 N25 O49 Gd4 5.3(13) . . . . ?
O51 N25 O50 Gd5 165.9(12) . . . . ?
O49 N25 O50 Gd5 -14.8(13) . . . . ?
O51 N25 O50 Gd4 175.6(12) . . . . ?
O49 N25 O50 Gd4 -5.0(13) . . . . ?
O54 N26 O52 Gd5 177.6(12) . . . . ?
O53 N26 O52 Gd5 -0.9(15) . . . . ?
O54 N26 O52 Gd4 -178.6(13) . . . . ?
O53 N26 O52 Gd4 2.9(13) . . . . ?
O52 N26 O53 Gd5 0.9(14) . . . . ?
O54 N26 O53 Gd5 -177.7(12) . . . . ?
O52 N26 O53 Gd4 -3.2(15) . . . . ?
O54 N26 O53 Gd4 178.3(11) . . . . ?
O57 N27 O55 Gd5 174.1(13) . . . . ?
O56 N27 O55 Gd5 -5.7(18) . . . . ?
O57 N27 O55 Gd4 -179(100) . . . . ?
O56 N27 O55 Gd4 1.1(16) . . . . ?
O57 N27 O56 Gd4 179(100) . . . . ?
O55 N27 O56 Gd4 -1.3(18) . . . . ?
O57 N27 O56 Gd5 -174.5(15) . . . . ?
O55 N27 O56 Gd5 5.2(17) . . . . ?
O60 N28 O58 Gd4 175.02(6) . . . . ?
O59 N28 O58 Gd4 -4.98(6) . . . . ?
O58 N28 O59 Gd4 4.63(6) . . . . ?
O60 N28 O59 Gd4 -175.37(6) . . . . ?
C84 C79 C80 C81 0(2) . . . . ?
C85 C79 C80 C81 178.0(12) . . . . ?
C84 C79 C80 C86 -179.1(12) . . . . ?
C85 C79 C80 C86 -0.8(19) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C86 C80 C81 C82 179.5(12) . . . . ?
C80 C81 C82 C83 -0.9(16) . . . . ?
C81 C82 C83 C84 0.7(17) . . . . ?
C80 C79 C84 C83 0.0(19) . . . . ?
C85 C79 C84 C83 -178.4(11) . . . . ?
C82 C83 C84 C79 -0.2(18) . . . . ?
C92 C87 C88 C94 -178.9(14) . . . . ?
C93 C87 C88 C94 4.5(16) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C93 C87 C88 C89 -176.7(12) . . . . ?
C94 C88 C89 C90 179.1(12) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C93 C87 C92 C91 176.6(13) . . . . ?

_refine_diff_density_max         3.296
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.165





####################################################################### 
# 
# 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_Comp3_Mn-Mn-Mn
_database_code_depnum_ccdc_archive 'CCDC 2107792'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C39 H29 Mn3 N10 O18), 2(N O3), 2(C2.50 H4), 3(C2 H3 N), C2 N'
_chemical_formula_sum            'C45.50 H37.50 Mn3 N13 O21'
_chemical_formula_weight         1267.20

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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.930(5)
_cell_length_b                   14.155(5)
_cell_length_c                   16.875(6)
_cell_angle_alpha                66.220(5)
_cell_angle_beta                 86.670(6)
_cell_angle_gamma                89.503(6)
_cell_volume                     3039(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4250
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.92

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1289
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17186
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             13308
_reflns_number_gt                8269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1960P)²+14.4409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13308
_refine_ls_number_parameters     787
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1212
_refine_ls_wR_factor_ref         0.3721
_refine_ls_wR_factor_gt          0.3321
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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
Mn1 Mn 0.55496(9) 0.28960(8) 0.74523(8) 0.0331(3) Uani 1 1 d . . . . .
Mn2 Mn 0.69856(8) 0.50384(8) 0.74137(7) 0.0230(3) Uani 1 1 d . . . . .
Mn3 Mn 0.73408(8) 0.77556(8) 0.68151(7) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.4577(5) 0.3654(5) 0.6331(4) 0.0324(15) Uani 1 1 d . . . . .
N2 N 0.5871(4) 0.8463(4) 0.6562(4) 0.0269(14) Uani 1 1 d . . . . .
N3 N 0.6011(6) 0.1507(5) 0.8640(6) 0.0517(10) Uani 1 1 d . U . . .
N4 N 0.7420(6) 0.5483(6) 0.9938(5) 0.0397(17) Uani 1 1 d . . . . .
H28 H 0.737384 0.590826 0.939233 0.048 Uiso 1 1 calc R U . . .
N5 N 0.8961(5) 0.8006(5) 0.6653(5) 0.0379(17) Uani 1 1 d . . . . .
N6 N 0.8864(5) 0.3139(5) 0.6237(4) 0.0314(15) Uani 1 1 d . . . . .
H29 H 0.824428 0.314084 0.637036 0.038 Uiso 1 1 calc R U . . .
O1 O 0.5775(4) 0.4671(4) 0.6845(3) 0.0274(11) Uani 1 1 d . . . . .
O2 O 0.6241(3) 0.6489(3) 0.7000(3) 0.0241(11) Uani 1 1 d . . . . .
O3 O 0.6593(4) 0.3411(4) 0.8172(4) 0.0329(13) Uani 1 1 d . . . . .
O4 O 0.7257(4) 0.4927(4) 0.8662(3) 0.0331(13) Uani 1 1 d . . . . .
O5 O 0.8085(4) 0.6267(4) 0.6967(4) 0.0273(11) Uani 1 1 d . . . . .
O6 O 0.8014(4) 0.4448(4) 0.6743(4) 0.0278(11) Uani 1 1 d . . . . .
C1 C 0.4063(6) 0.3151(6) 0.5976(6) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.412340 0.242323 0.618472 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3454(6) 0.3628(7) 0.5329(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.312839 0.324287 0.507443 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3323(6) 0.4672(7) 0.5052(6) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.288781 0.501876 0.461745 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3839(5) 0.5213(6) 0.5421(5) 0.0292(16) Uani 1 1 d . . . . .
H4 H 0.377050 0.593755 0.523419 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4453(5) 0.4680(6) 0.6063(5) 0.0279(16) Uani 1 1 d . . . . .
C6 C 0.5064(5) 0.5186(5) 0.6470(5) 0.0245(15) Uani 1 1 d . . . . .
C7 C 0.4849(5) 0.6188(5) 0.6401(5) 0.0242(15) Uani 1 1 d . . . . .
H5 H 0.425723 0.647292 0.616554 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5434(5) 0.6783(5) 0.6651(5) 0.0246(15) Uani 1 1 d . . . . .
C9 C 0.5164(5) 0.7869(5) 0.6502(5) 0.0263(16) Uani 1 1 d . . . . .
C10 C 0.4231(6) 0.8214(6) 0.6320(7) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.374151 0.777364 0.628087 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4042(7) 0.9243(7) 0.6195(9) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.341680 0.951564 0.606740 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4775(7) 0.9844(8) 0.6262(9) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.465871 1.053708 0.618528 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5679(6) 0.9441(6) 0.6439(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.618260 0.986749 0.647496 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5777(8) 0.0537(6) 0.8796(7) 0.0518(10) Uani 1 1 d . U . . .
H10 H 0.536613 0.040409 0.842113 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6128(8) -0.0303(6) 0.9510(7) 0.0520(10) Uani 1 1 d . U . . .
H11 H 0.596035 -0.099221 0.960982 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6716(8) -0.0110(6) 1.0059(7) 0.0520(10) Uani 1 1 d . U . . .
H12 H 0.695948 -0.066250 1.054084 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6948(8) 0.0915(6) 0.9893(7) 0.0519(10) Uani 1 1 d . U . . .
H13 H 0.734515 0.107494 1.026238 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6583(8) 0.1689(6) 0.9178(7) 0.0517(10) Uani 1 1 d . U . . .
C19 C 0.6795(6) 0.2817(6) 0.8935(5) 0.0329(18) Uani 1 1 d . . . . .
C20 C 0.7161(7) 0.3130(6) 0.9551(6) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.732127 0.261974 1.009527 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7294(6) 0.4167(6) 0.9386(5) 0.0334(18) Uani 1 1 d . . . . .
C22 C 0.7444(7) 0.4463(7) 1.0136(5) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.7527(7) 0.3790(8) 1.0983(6) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.754035 0.306504 1.114368 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7590(8) 0.4210(9) 1.1606(6) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.766162 0.376065 1.219435 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7553(8) 0.5236(10) 1.1385(6) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.758837 0.550876 1.181266 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7462(8) 0.5880(9) 1.0529(6) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.742877 0.660563 1.035981 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9390(7) 0.8894(8) 0.6567(9) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.901836 0.937735 0.670765 0.071 Uiso 1 1 calc R U . . .
C28 C 1.0343(8) 0.9137(10) 0.6286(13) 0.089(5) Uani 1 1 d . . . . .
H20 H 1.062984 0.976478 0.624009 0.107 Uiso 1 1 calc R U . . .
C29 C 1.0870(9) 0.8408(11) 0.6069(13) 0.090(5) Uani 1 1 d . . . . .
H21 H 1.151578 0.855920 0.583740 0.108 Uiso 1 1 calc R U . . .
C30 C 1.0455(8) 0.7495(10) 0.6191(12) 0.082(5) Uani 1 1 d . . . . .
H22 H 1.080806 0.699494 0.605725 0.098 Uiso 1 1 calc R U . . .
C31 C 0.9494(6) 0.7300(8) 0.6519(9) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.8952(5) 0.6315(6) 0.6681(6) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.9396(6) 0.5535(7) 0.6473(7) 0.043(2) Uani 1 1 d . . . . .
H23 H 1.005993 0.560624 0.629369 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8887(5) 0.4661(6) 0.6525(5) 0.0272(16) Uani 1 1 d . . . . .
C35 C 0.9416(5) 0.3898(6) 0.6258(5) 0.0285(16) Uani 1 1 d . . . . .
C36 C 1.0385(6) 0.3886(7) 0.6070(7) 0.046(2) Uani 1 1 d . . . . .
H24 H 1.079654 0.441100 0.608113 0.055 Uiso 1 1 calc R U . . .
C37 C 1.0765(7) 0.3080(7) 0.5857(8) 0.055(3) Uani 1 1 d . . . . .
H25 H 1.143544 0.305874 0.572642 0.066 Uiso 1 1 calc R U . . .
C38 C 1.0160(7) 0.2336(7) 0.5842(7) 0.046(2) Uani 1 1 d . . . . .
H26 H 1.040829 0.179000 0.570378 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9202(7) 0.2378(6) 0.6024(6) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.877468 0.187108 0.600084 0.047 Uiso 1 1 calc R U . . .
N7 N 0.3775(5) 0.2558(5) 0.8306(5) 0.0370(16) Uani 1 1 d . . . . .
O7 O 0.4365(5) 0.3263(4) 0.8249(4) 0.0399(14) Uani 1 1 d . . . . .
O8 O 0.4042(5) 0.1931(4) 0.7988(4) 0.0432(15) Uani 1 1 d . . . . .
O9 O 0.2963(5) 0.2486(5) 0.8662(5) 0.0502(18) Uani 1 1 d . . . . .
N8 N 0.6553(6) 0.1962(6) 0.6523(6) 0.0446(19) Uani 1 1 d . . . . .
O10 O 0.6865(4) 0.2736(4) 0.6655(4) 0.0402(14) Uani 1 1 d . . . . .
O11 O 0.5710(5) 0.1671(5) 0.6803(5) 0.0468(16) Uani 1 1 d . . . . .
O12 O 0.7061(5) 0.1545(6) 0.6150(6) 0.069(3) Uani 1 1 d . . . . .
N9 N 0.7699(5) 0.8881(5) 0.5005(5) 0.0335(16) Uani 1 1 d . . . . .
O13 O 0.7519(4) 0.7922(4) 0.5434(4) 0.0330(13) Uani 1 1 d . . . . .
O14 O 0.7645(4) 0.9464(4) 0.5412(5) 0.0469(17) Uani 1 1 d . . . . .
O15 O 0.7902(5) 0.9204(6) 0.4222(4) 0.054(2) Uani 1 1 d . . . . .
N10 N 0.7441(6) 0.8067(6) 0.8305(5) 0.0397(17) Uani 1 1 d . . . . .
O16 O 0.7355(5) 0.7185(4) 0.8280(4) 0.0382(14) Uani 1 1 d . . . . .
O17 O 0.7448(5) 0.8839(5) 0.7587(4) 0.0426(15) Uani 1 1 d . . . . .
O18 O 0.7483(6) 0.8157(6) 0.8991(5) 0.059(2) Uani 1 1 d . . . . .
N11 N 0.7945(5) 0.4176(8) 1.3806(6) 0.051(2) Uani 1 1 d . . . . .
O19 O 0.7452(5) 0.3501(8) 1.3717(6) 0.068(2) Uani 1 1 d . . . . .
O20 O 0.8064(6) 0.5014(9) 1.3210(5) 0.087(3) Uani 1 1 d . . . . .
O21 O 0.8307(4) 0.4003(6) 1.4509(4) 0.0437(15) Uani 1 1 d . . . . .
C40 C 0.4900(11) 0.5312(15) 0.9137(11) 0.0372(14) Uani 0.5 1 d . U P . .
H39 H 0.482849 0.552497 0.853354 0.045 Uiso 0.5 1 calc R U P . .
C41 C 0.4936(11) 0.4282(16) 0.9647(11) 0.0374(14) Uani 0.5 1 d . U P . .
H40 H 0.489304 0.379560 0.939304 0.045 Uiso 0.5 1 calc R U P . .
C42 C 0.5034(11) 0.3937(16) 1.0531(11) 0.0377(14) Uani 0.5 1 d . U P . .
C43 C 0.5068(6) 0.2792(8) 1.1106(6) 0.0397(14) Uani 1 1 d . U . . .
H41 H 0.551443 0.268023 1.156201 0.060 Uiso 1 1 calc R U . . .
H42 H 0.528684 0.241464 1.075506 0.060 Uiso 1 1 calc R U . . .
H43 H 0.442407 0.254355 1.137072 0.060 Uiso 1 1 calc R U . . .
N12 N 0.7506(12) 1.1127(7) 0.1799(9) 0.119(6) Uani 1 1 d D . . . .
C44 C 0.7670(11) 1.0260(7) 0.2063(8) 0.091(5) Uani 1 1 d D . . . .
C45 C 0.7874(18) 0.9244(7) 0.2391(14) 0.144(10) Uani 1 1 d D . . . .
H30 H 0.783054 0.897016 0.302589 0.216 Uiso 1 1 calc R U . . .
H31 H 0.852606 0.914920 0.218733 0.216 Uiso 1 1 calc R U . . .
H32 H 0.741212 0.887493 0.219728 0.216 Uiso 1 1 calc R U . . .
N13 N 1.0247(17) 0.5270(12) 1.049(2) 0.22(3) Uani 0.5 1 d D U P A 1
C46 C 1.0124(16) 0.4403(13) 1.067(3) 0.20(2) Uani 0.5 1 d D U P A 1
C47 C 1.004(2) 0.3380(11) 1.087(2) 0.22(3) Uani 0.5 1 d D U P A 1
N14 N 0.8977(14) 0.1163(15) 0.8360(16) 0.294(5) Uani 0.5 1 d D U P . .
C48 C 0.9359(13) 0.1864(15) 0.8391(18) 0.294(5) Uani 0.5 1 d D U P . .
C49 C 0.9899(16) 0.2635(16) 0.8423(17) 0.294(5) Uani 0.5 1 d D U P . .
H36 H 1.057910 0.244891 0.843509 0.440 Uiso 0.5 1 calc R U P . .
H37 H 0.970544 0.274344 0.894712 0.440 Uiso 0.5 1 calc R U P . .
H38 H 0.980466 0.327087 0.790964 0.440 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.249(6) . ?
Mn1 O7 2.257(7) . ?
Mn1 O10 2.274(6) . ?
Mn1 N1 2.280(7) . ?
Mn1 N3 2.290(8) . ?
Mn1 O1 2.316(5) . ?
Mn1 O11 2.398(7) . ?
Mn1 O8 2.435(6) . ?
Mn2 O4 2.104(6) . ?
Mn2 O6 2.142(5) . ?
Mn2 O1 2.154(5) . ?
Mn2 O2 2.161(5) . ?
Mn2 O5 2.189(5) . ?
Mn2 O3 2.192(5) . ?
Mn3 O13 2.245(6) . ?
Mn3 N2 2.258(6) . ?
Mn3 O5 2.267(5) . ?
Mn3 O16 2.271(6) . ?
Mn3 N5 2.272(7) . ?
Mn3 O2 2.279(5) . ?
Mn3 O17 2.388(7) . ?
N1 C1 1.334(11) . ?
N1 C5 1.349(10) . ?
N2 C9 1.334(9) . ?
N2 C13 1.341(9) . ?
N3 C14 1.329(12) . ?
N3 C18 1.343(15) . ?
N4 C26 1.331(13) . ?
N4 C22 1.344(12) . ?
N5 C31 1.324(12) . ?
N5 C27 1.346(11) . ?
N6 C35 1.340(10) . ?
N6 C39 1.340(11) . ?
O1 C6 1.265(9) . ?
O2 C8 1.287(8) . ?
O3 C19 1.268(9) . ?
O4 C21 1.264(9) . ?
O5 C32 1.266(10) . ?
O6 C34 1.253(9) . ?
C1 C2 1.369(13) . ?
C2 C3 1.373(13) . ?
C3 C4 1.391(12) . ?
C4 C5 1.383(11) . ?
C5 C6 1.478(11) . ?
C6 C7 1.406(10) . ?
C7 C8 1.376(10) . ?
C8 C9 1.502(10) . ?
C9 C10 1.391(10) . ?
C10 C11 1.410(12) . ?
C11 C12 1.373(13) . ?
C12 C13 1.377(13) . ?
C14 C15 1.417(13) . ?
C15 C16 1.377(16) . ?
C16 C17 1.399(12) . ?
C17 C18 1.382(13) . ?
C18 C19 1.506(11) . ?
C19 C20 1.404(13) . ?
C20 C21 1.391(12) . ?
C21 C22 1.511(13) . ?
C22 C23 1.373(11) . ?
C23 C24 1.408(16) . ?
C24 C25 1.346(17) . ?
C25 C26 1.375(14) . ?
C27 C28 1.381(16) . ?
C28 C29 1.414(19) . ?
C29 C30 1.353(17) . ?
C30 C31 1.404(14) . ?
C31 C32 1.508(11) . ?
C32 C33 1.414(12) . ?
C33 C34 1.401(11) . ?
C34 C35 1.500(11) . ?
C35 C36 1.370(11) . ?
C36 C37 1.416(14) . ?
C37 C38 1.364(14) . ?
C38 C39 1.358(13) . ?
N7 O9 1.235(9) . ?
N7 O8 1.253(9) . ?
N7 O7 1.268(10) . ?
N8 O12 1.219(10) . ?
N8 O11 1.249(9) . ?
N8 O10 1.285(9) . ?
N9 O15 1.227(10) . ?
N9 O14 1.267(10) . ?
N9 O13 1.274(8) . ?
N10 O18 1.219(10) . ?
N10 O17 1.262(9) . ?
N10 O16 1.273(9) . ?
N11 O20 1.212(13) . ?
N11 O19 1.243(12) . ?
N11 O21 1.247(10) . ?
C40 C41 1.36(3) . ?
C40 C42 1.39(3) 2_667 ?
C41 C42 1.39(2) . ?
C42 C43 1.52(2) . ?
N12 C44 1.1501(10) . ?
C44 C45 1.3502(10) . ?
N13 C46 1.1504(11) . ?
N13 C46 1.91(5) 2_767 ?
C46 C47 1.3504(11) . ?
N14 C48 1.1512(11) . ?
C48 C49 1.3513(11) . ?

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 Mn1 O7 87.1(2) . . ?
O3 Mn1 O10 85.7(2) . . ?
O7 Mn1 O10 171.3(2) . . ?
O3 Mn1 N1 137.3(2) . . ?
O7 Mn1 N1 84.6(2) . . ?
O10 Mn1 N1 97.4(3) . . ?
O3 Mn1 N3 70.1(3) . . ?
O7 Mn1 N3 91.6(3) . . ?
O10 Mn1 N3 90.6(3) . . ?
N1 Mn1 N3 151.8(3) . . ?
O3 Mn1 O1 68.11(18) . . ?
O7 Mn1 O1 82.9(2) . . ?
O10 Mn1 O1 89.8(2) . . ?
N1 Mn1 O1 69.3(2) . . ?
N3 Mn1 O1 138.0(3) . . ?
O3 Mn1 O11 131.0(2) . . ?
O7 Mn1 O11 134.1(2) . . ?
O10 Mn1 O11 54.6(2) . . ?
N1 Mn1 O11 81.1(3) . . ?
N3 Mn1 O11 81.7(3) . . ?
O1 Mn1 O11 130.3(2) . . ?
O3 Mn1 O8 129.1(2) . . ?
O7 Mn1 O8 54.6(2) . . ?
O10 Mn1 O8 134.1(2) . . ?
N1 Mn1 O8 76.9(2) . . ?
N3 Mn1 O8 78.2(3) . . ?
O1 Mn1 O8 127.7(2) . . ?
O11 Mn1 O8 79.6(2) . . ?
O4 Mn2 O6 119.3(2) . . ?
O4 Mn2 O1 134.6(2) . . ?
O6 Mn2 O1 93.7(2) . . ?
O4 Mn2 O2 96.7(2) . . ?
O6 Mn2 O2 131.6(2) . . ?
O1 Mn2 O2 80.08(19) . . ?
O4 Mn2 O5 84.8(2) . . ?
O6 Mn2 O5 78.9(2) . . ?
O1 Mn2 O5 134.77(19) . . ?
O2 Mn2 O5 72.89(19) . . ?
O4 Mn2 O3 80.4(2) . . ?
O6 Mn2 O3 84.7(2) . . ?
O1 Mn2 O3 72.1(2) . . ?
O2 Mn2 O3 135.7(2) . . ?
O5 Mn2 O3 149.0(2) . . ?
O13 Mn3 N2 89.9(2) . . ?
O13 Mn3 O5 78.3(2) . . ?
N2 Mn3 O5 139.4(2) . . ?
O13 Mn3 O16 164.8(2) . . ?
N2 Mn3 O16 101.8(2) . . ?
O5 Mn3 O16 86.5(2) . . ?
O13 Mn3 N5 83.1(3) . . ?
N2 Mn3 N5 147.6(2) . . ?
O5 Mn3 N5 69.9(2) . . ?
O16 Mn3 N5 91.8(3) . . ?
O13 Mn3 O2 85.66(19) . . ?
N2 Mn3 O2 71.14(19) . . ?
O5 Mn3 O2 69.29(18) . . ?
O16 Mn3 O2 89.0(2) . . ?
N5 Mn3 O2 139.0(2) . . ?
O13 Mn3 O17 137.5(2) . . ?
N2 Mn3 O17 82.0(2) . . ?
O5 Mn3 O17 131.7(2) . . ?
O16 Mn3 O17 55.0(2) . . ?
N5 Mn3 O17 82.1(3) . . ?
O2 Mn3 O17 129.4(2) . . ?
C1 N1 C5 117.9(7) . . ?
C1 N1 Mn1 125.1(6) . . ?
C5 N1 Mn1 116.6(5) . . ?
C9 N2 C13 118.8(6) . . ?
C9 N2 Mn3 117.0(5) . . ?
C13 N2 Mn3 124.2(5) . . ?
C14 N3 C18 119.0(9) . . ?
C14 N3 Mn1 123.2(8) . . ?
C18 N3 Mn1 117.7(5) . . ?
C26 N4 C22 123.2(8) . . ?
C31 N5 C27 118.4(8) . . ?
C31 N5 Mn3 117.8(5) . . ?
C27 N5 Mn3 123.1(6) . . ?
C35 N6 C39 123.8(7) . . ?
C6 O1 Mn2 133.0(5) . . ?
C6 O1 Mn1 115.4(4) . . ?
Mn2 O1 Mn1 108.3(2) . . ?
C8 O2 Mn2 132.6(5) . . ?
C8 O2 Mn3 116.6(4) . . ?
Mn2 O2 Mn3 107.9(2) . . ?
C19 O3 Mn2 129.8(6) . . ?
C19 O3 Mn1 120.5(5) . . ?
Mn2 O3 Mn1 109.4(2) . . ?
C21 O4 Mn2 132.6(6) . . ?
C32 O5 Mn2 133.2(5) . . ?
C32 O5 Mn3 118.5(5) . . ?
Mn2 O5 Mn3 107.4(2) . . ?
C34 O6 Mn2 131.5(5) . . ?
N1 C1 C2 123.6(8) . . ?
C1 C2 C3 118.8(8) . . ?
C2 C3 C4 118.7(8) . . ?
C5 C4 C3 119.1(8) . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C6 114.8(7) . . ?
C4 C5 C6 123.4(7) . . ?
O1 C6 C7 124.7(7) . . ?
O1 C6 C5 115.6(6) . . ?
C7 C6 C5 119.7(7) . . ?
C8 C7 C6 124.6(7) . . ?
O2 C8 C7 124.6(7) . . ?
O2 C8 C9 115.0(6) . . ?
C7 C8 C9 120.4(6) . . ?
N2 C9 C10 123.2(7) . . ?
N2 C9 C8 115.6(6) . . ?
C10 C9 C8 121.2(6) . . ?
C9 C10 C11 117.3(7) . . ?
C12 C11 C10 119.0(8) . . ?
C11 C12 C13 119.8(9) . . ?
N2 C13 C12 122.0(8) . . ?
N3 C14 C15 121.3(11) . . ?
C16 C15 C14 119.4(9) . . ?
C15 C16 C17 118.7(9) . . ?
C18 C17 C16 118.3(11) . . ?
N3 C18 C17 123.3(9) . . ?
N3 C18 C19 114.1(8) . . ?
C17 C18 C19 122.7(10) . . ?
O3 C19 C20 125.6(7) . . ?
O3 C19 C18 114.8(8) . . ?
C20 C19 C18 119.5(8) . . ?
C21 C20 C19 121.9(7) . . ?
O4 C21 C20 126.8(8) . . ?
O4 C21 C22 114.1(8) . . ?
C20 C21 C22 119.0(7) . . ?
N4 C22 C23 119.1(9) . . ?
N4 C22 C21 114.9(7) . . ?
C23 C22 C21 125.8(9) . . ?
C22 C23 C24 117.7(10) . . ?
C25 C24 C23 121.5(9) . . ?
C24 C25 C26 118.8(10) . . ?
N4 C26 C25 119.7(11) . . ?
N5 C27 C28 123.3(10) . . ?
C27 C28 C29 116.9(10) . . ?
C30 C29 C28 120.0(12) . . ?
C29 C30 C31 118.8(12) . . ?
N5 C31 C30 122.2(9) . . ?
N5 C31 C32 113.8(7) . . ?
C30 C31 C32 123.8(9) . . ?
O5 C32 C33 123.7(7) . . ?
O5 C32 C31 116.0(7) . . ?
C33 C32 C31 120.3(8) . . ?
C34 C33 C32 122.1(7) . . ?
O6 C34 C33 127.4(7) . . ?
O6 C34 C35 114.6(6) . . ?
C33 C34 C35 117.9(7) . . ?
N6 C35 C36 118.3(8) . . ?
N6 C35 C34 114.7(7) . . ?
C36 C35 C34 127.0(7) . . ?
C35 C36 C37 119.2(8) . . ?
C38 C37 C36 119.4(9) . . ?
C39 C38 C37 119.9(9) . . ?
N6 C39 C38 119.4(8) . . ?
O9 N7 O8 120.6(7) . . ?
O9 N7 O7 121.5(8) . . ?
O8 N7 O7 117.8(7) . . ?
N7 O7 Mn1 97.7(5) . . ?
N7 O8 Mn1 89.7(5) . . ?
O12 N8 O11 122.9(7) . . ?
O12 N8 O10 121.2(7) . . ?
O11 N8 O10 115.8(7) . . ?
N8 O10 Mn1 97.1(5) . . ?
N8 O11 Mn1 92.3(5) . . ?
O15 N9 O14 123.0(7) . . ?
O15 N9 O13 119.3(8) . . ?
O14 N9 O13 117.7(7) . . ?
N9 O13 Mn3 103.9(5) . . ?
O18 N10 O17 122.1(8) . . ?
O18 N10 O16 121.4(8) . . ?
O17 N10 O16 116.4(7) . . ?
N10 O16 Mn3 96.9(5) . . ?
N10 O17 Mn3 91.6(5) . . ?
O20 N11 O19 119.8(9) . . ?
O20 N11 O21 119.7(9) . . ?
O19 N11 O21 120.5(10) . . ?
C41 C40 C42 122.5(17) . 2_667 ?
C40 C41 C42 120.7(18) . . ?
C41 C42 C40 116.8(18) . 2_667 ?
C41 C42 C43 121.1(16) . . ?
C40 C42 C43 122.0(15) 2_667 . ?
N12 C44 C45 178.4(16) . . ?
C46 N13 C46 91(3) . 2_767 ?
N13 C46 C47 176(2) . . ?
N13 C46 N13 89(3) . 2_767 ?
C47 C46 N13 92(2) . 2_767 ?
N14 C48 C49 173.7(13) . . ?

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
C5 N1 C1 C2 3.2(13) . . . . ?
Mn1 N1 C1 C2 177.1(6) . . . . ?
N1 C1 C2 C3 -3.3(14) . . . . ?
C1 C2 C3 C4 2.2(12) . . . . ?
C2 C3 C4 C5 -1.2(12) . . . . ?
C1 N1 C5 C4 -2.1(12) . . . . ?
Mn1 N1 C5 C4 -176.5(6) . . . . ?
C1 N1 C5 C6 -178.5(7) . . . . ?
Mn1 N1 C5 C6 7.1(9) . . . . ?
C3 C4 C5 N1 1.2(12) . . . . ?
C3 C4 C5 C6 177.3(7) . . . . ?
Mn2 O1 C6 C7 -6.2(12) . . . . ?
Mn1 O1 C6 C7 150.3(6) . . . . ?
Mn2 O1 C6 C5 172.0(5) . . . . ?
Mn1 O1 C6 C5 -31.5(8) . . . . ?
N1 C5 C6 O1 16.5(10) . . . . ?
C4 C5 C6 O1 -159.9(7) . . . . ?
N1 C5 C6 C7 -165.2(7) . . . . ?
C4 C5 C6 C7 18.4(11) . . . . ?
O1 C6 C7 C8 7.2(12) . . . . ?
C5 C6 C7 C8 -171.0(7) . . . . ?
Mn2 O2 C8 C7 -4.3(12) . . . . ?
Mn3 O2 C8 C7 154.1(6) . . . . ?
Mn2 O2 C8 C9 177.4(5) . . . . ?
Mn3 O2 C8 C9 -24.3(8) . . . . ?
C6 C7 C8 O2 -1.9(12) . . . . ?
C6 C7 C8 C9 176.4(7) . . . . ?
C13 N2 C9 C10 -0.3(13) . . . . ?
Mn3 N2 C9 C10 -177.8(7) . . . . ?
C13 N2 C9 C8 -179.8(8) . . . . ?
Mn3 N2 C9 C8 2.6(9) . . . . ?
O2 C8 C9 N2 14.5(10) . . . . ?
C7 C8 C9 N2 -164.0(7) . . . . ?
O2 C8 C9 C10 -165.1(8) . . . . ?
C7 C8 C9 C10 16.5(12) . . . . ?
N2 C9 C10 C11 0.0(15) . . . . ?
C8 C9 C10 C11 179.5(9) . . . . ?
C9 C10 C11 C12 -0.2(18) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C9 N2 C13 C12 0.7(15) . . . . ?
Mn3 N2 C13 C12 178.1(9) . . . . ?
C11 C12 C13 N2 -0.9(19) . . . . ?
C18 N3 C14 C15 -0.7(15) . . . . ?
Mn1 N3 C14 C15 176.0(7) . . . . ?
N3 C14 C15 C16 0.7(16) . . . . ?
C14 C15 C16 C17 0.1(16) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C14 N3 C18 C17 0.1(16) . . . . ?
Mn1 N3 C18 C17 -176.9(8) . . . . ?
C14 N3 C18 C19 -179.9(9) . . . . ?
Mn1 N3 C18 C19 3.2(12) . . . . ?
C16 C17 C18 N3 0.7(16) . . . . ?
C16 C17 C18 C19 -179.4(9) . . . . ?
Mn2 O3 C19 C20 14.4(12) . . . . ?
Mn1 O3 C19 C20 -157.8(7) . . . . ?
Mn2 O3 C19 C18 -167.6(6) . . . . ?
Mn1 O3 C19 C18 20.3(10) . . . . ?
N3 C18 C19 O3 -15.0(12) . . . . ?
C17 C18 C19 O3 165.1(9) . . . . ?
N3 C18 C19 C20 163.2(9) . . . . ?
C17 C18 C19 C20 -16.8(14) . . . . ?
O3 C19 C20 C21 3.4(14) . . . . ?
C18 C19 C20 C21 -174.6(9) . . . . ?
Mn2 O4 C21 C20 0.5(13) . . . . ?
Mn2 O4 C21 C22 -175.7(5) . . . . ?
C19 C20 C21 O4 -11.5(15) . . . . ?
C19 C20 C21 C22 164.6(8) . . . . ?
C26 N4 C22 C23 -0.8(14) . . . . ?
C26 N4 C22 C21 174.5(9) . . . . ?
O4 C21 C22 N4 6.3(11) . . . . ?
C20 C21 C22 N4 -170.3(8) . . . . ?
O4 C21 C22 C23 -178.8(9) . . . . ?
C20 C21 C22 C23 4.7(14) . . . . ?
N4 C22 C23 C24 -0.5(14) . . . . ?
C21 C22 C23 C24 -175.3(9) . . . . ?
C22 C23 C24 C25 1.3(16) . . . . ?
C23 C24 C25 C26 -0.8(17) . . . . ?
C22 N4 C26 C25 1.3(15) . . . . ?
C24 C25 C26 N4 -0.5(16) . . . . ?
C31 N5 C27 C28 4.8(19) . . . . ?
Mn3 N5 C27 C28 -165.6(12) . . . . ?
N5 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C30 -4(3) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C27 N5 C31 C30 -7.8(18) . . . . ?
Mn3 N5 C31 C30 163.1(11) . . . . ?
C27 N5 C31 C32 176.8(10) . . . . ?
Mn3 N5 C31 C32 -12.3(13) . . . . ?
C29 C30 C31 N5 5(2) . . . . ?
C29 C30 C31 C32 179.8(14) . . . . ?
Mn2 O5 C32 C33 8.8(14) . . . . ?
Mn3 O5 C32 C33 -158.5(7) . . . . ?
Mn2 O5 C32 C31 -174.5(6) . . . . ?
Mn3 O5 C32 C31 18.2(11) . . . . ?
N5 C31 C32 O5 -3.8(14) . . . . ?
C30 C31 C32 O5 -179.1(12) . . . . ?
N5 C31 C32 C33 173.0(10) . . . . ?
C30 C31 C32 C33 -2.3(18) . . . . ?
O5 C32 C33 C34 3.6(15) . . . . ?
C31 C32 C33 C34 -172.9(9) . . . . ?
Mn2 O6 C34 C33 -17.0(12) . . . . ?
Mn2 O6 C34 C35 165.7(5) . . . . ?
C32 C33 C34 O6 0.5(15) . . . . ?
C32 C33 C34 C35 177.7(8) . . . . ?
C39 N6 C35 C36 -1.4(12) . . . . ?
C39 N6 C35 C34 -179.3(7) . . . . ?
O6 C34 C35 N6 4.3(10) . . . . ?
C33 C34 C35 N6 -173.4(8) . . . . ?
O6 C34 C35 C36 -173.4(8) . . . . ?
C33 C34 C35 C36 9.0(12) . . . . ?
N6 C35 C36 C37 0.2(13) . . . . ?
C34 C35 C36 C37 177.8(9) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C36 C37 C38 C39 0.4(16) . . . . ?
C35 N6 C39 C38 2.1(13) . . . . ?
C37 C38 C39 N6 -1.5(15) . . . . ?
O9 N7 O7 Mn1 -176.0(7) . . . . ?
O8 N7 O7 Mn1 4.1(7) . . . . ?
O9 N7 O8 Mn1 176.3(7) . . . . ?
O7 N7 O8 Mn1 -3.8(7) . . . . ?
O12 N8 O10 Mn1 -175.4(9) . . . . ?
O11 N8 O10 Mn1 4.4(9) . . . . ?
O12 N8 O11 Mn1 175.7(10) . . . . ?
O10 N8 O11 Mn1 -4.1(8) . . . . ?
O15 N9 O13 Mn3 174.8(6) . . . . ?
O14 N9 O13 Mn3 -6.2(7) . . . . ?
O18 N10 O16 Mn3 -180.0(7) . . . . ?
O17 N10 O16 Mn3 2.3(8) . . . . ?
O18 N10 O17 Mn3 -179.9(8) . . . . ?
O16 N10 O17 Mn3 -2.2(7) . . . . ?
C42 C40 C41 C42 0(3) 2_667 . . . ?
C40 C41 C42 C40 0(3) . . . 2_667 ?
C40 C41 C42 C43 179.6(13) . . . . ?
C46 N13 C46 N13 0.000(2) 2_767 . . 2_767 ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_Comp1_Mn-Y-Mn
_database_code_depnum_ccdc_archive 'CCDC 2107790'
loop_
_audit_author_name
_audit_author_address
'Takuya Shiga' 'University of Tsukuba'
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H38 Mn2 N11 O17 Y, N5 O15 Y, 2(C8 H10), 2(C2 H3 N), C2 N'
_chemical_formula_sum            'C74 H64 Mn2 N19 O32 Y2'
_chemical_formula_weight         2019.14

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'
Mn Mn 0.3368 0.7283 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.9358(17)
_cell_length_b                   16.744(3)
_cell_length_c                   47.214(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.178(2)
_cell_angle_gamma                90
_cell_volume                     8622(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5944
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.73

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             4100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.714
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49084
_diffrn_reflns_av_unetI/netI     0.2117
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.291
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19532
_reflns_number_gt                10480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1030P)²+101.4110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19532
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.1247
_refine_ls_wR_factor_ref         0.3412
_refine_ls_wR_factor_gt          0.2982
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_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
Y1 Y 0.66702(9) 0.37800(6) 0.37048(2) 0.0244(2) Uani 1 1 d . . . . .
Mn1 Mn 0.60988(16) 0.45668(11) 0.29556(3) 0.0347(4) Uani 1 1 d . . . . .
Mn2 Mn 0.81756(14) 0.40028(9) 0.43990(3) 0.0240(4) Uani 1 1 d . . . . .
N1 N 0.7064(8) 0.5772(6) 0.29434(19) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.8089(7) 0.5386(5) 0.44711(16) 0.0244(18) Uani 1 1 d . . . . .
N3 N 0.4945(9) 0.3647(6) 0.2713(2) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.4160(13) 0.0826(7) 0.3544(3) 0.077(4) Uani 1 1 d . . . . .
N5 N 0.6802(8) 0.3973(5) 0.47467(16) 0.0280(19) Uani 1 1 d . . . . .
N6 N 0.3029(8) 0.5434(5) 0.35853(17) 0.030(2) Uani 1 1 d . . . . .
H75 H 0.360967 0.528324 0.347737 0.037 Uiso 1 1 calc R U . . .
N7 N 0.8872(8) 0.2720(5) 0.45278(18) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.9408(9) 0.2614(5) 0.30373(17) 0.035(2) Uani 1 1 d . . . . .
H76 H 0.891343 0.302906 0.303088 0.042 Uiso 1 1 calc R U . . .
O1 O 0.7043(6) 0.4862(4) 0.33987(13) 0.0269(16) Uani 1 1 d . . . . .
O2 O 0.7789(6) 0.4727(4) 0.39672(14) 0.0275(16) Uani 1 1 d . . . . .
O3 O 0.5699(7) 0.3542(4) 0.32508(14) 0.0311(17) Uani 1 1 d . . . . .
O4 O 0.5776(7) 0.2579(4) 0.37519(15) 0.0357(18) Uani 1 1 d . . . . .
O5 O 0.6214(6) 0.3814(4) 0.41969(13) 0.0302(16) Uani 1 1 d . . . . .
O6 O 0.4858(6) 0.4475(4) 0.37499(13) 0.0274(16) Uani 1 1 d . . . . .
O7 O 0.8150(6) 0.3195(4) 0.40226(14) 0.0262(15) Uani 1 1 d . . . . .
O8 O 0.8111(7) 0.3074(4) 0.34533(13) 0.0277(16) Uani 1 1 d . . . . .
C1 C 0.7190(12) 0.6216(8) 0.2711(2) 0.052(3) Uani 1 1 d . . . . .
H1 H 0.686079 0.600910 0.253453 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7764(12) 0.6953(7) 0.2709(3) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.783488 0.723434 0.253657 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8226(13) 0.7266(8) 0.2963(3) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.864826 0.776195 0.296986 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8061(11) 0.6835(7) 0.3212(3) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.832798 0.704717 0.339261 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7509(10) 0.6105(6) 0.3190(2) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.7358(10) 0.5587(5) 0.3449(2) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.7574(10) 0.5943(6) 0.3717(2) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.763337 0.650771 0.372938 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7704(9) 0.5494(6) 0.3966(2) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.7863(10) 0.5885(6) 0.4251(2) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.7751(12) 0.6700(7) 0.4288(2) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.758544 0.704460 0.412974 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7889(12) 0.7005(7) 0.4565(3) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.780791 0.756094 0.459955 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8137(10) 0.6497(6) 0.4778(2) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.825058 0.669523 0.496683 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8231(10) 0.5703(6) 0.4731(2) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.840359 0.535825 0.488874 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4556(13) 0.3737(10) 0.2438(2) 0.062(4) Uani 1 1 d . . . . .
H14 H 0.469110 0.423860 0.235088 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3970(14) 0.3143(11) 0.2272(3) 0.069(5) Uani 1 1 d . . . . .
H15 H 0.371148 0.323205 0.207768 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3783(13) 0.2429(10) 0.2400(3) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.338227 0.200702 0.229571 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4185(13) 0.2320(9) 0.2687(3) 0.058(4) Uani 1 1 d . . . . .
H17 H 0.405580 0.182634 0.277917 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4785(11) 0.2960(8) 0.2835(2) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.5189(10) 0.2906(7) 0.3146(2) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.4967(12) 0.2208(8) 0.3297(3) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.456574 0.178529 0.319379 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5273(11) 0.2074(7) 0.3583(3) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.4966(15) 0.1270(9) 0.3712(3) 0.061(4) Uani 1 1 d . . . . .
C23 C 0.5481(18) 0.1073(11) 0.3968(5) 0.101(7) Uani 1 1 d . . . . .
H23 H 0.605970 0.141113 0.406849 0.121 Uiso 1 1 calc R U . . .
C24 C 0.512(3) 0.0340(15) 0.4079(6) 0.162(13) Uani 1 1 d . . . . .
H24 H 0.541525 0.018048 0.426481 0.194 Uiso 1 1 calc R U . . .
C25 C 0.434(3) -0.0143(14) 0.3916(7) 0.153(12) Uani 1 1 d . . . . .
H25 H 0.415184 -0.066289 0.398020 0.184 Uiso 1 1 calc R U . . .
C26 C 0.385(2) 0.0128(11) 0.3664(5) 0.098(7) Uani 1 1 d . . . . .
H26 H 0.324344 -0.019283 0.356476 0.118 Uiso 1 1 calc R U . . .
C27 C 0.7139(11) 0.3927(7) 0.5027(2) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.798623 0.391065 0.508816 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6254(11) 0.3904(7) 0.5233(2) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.649388 0.387779 0.542999 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5065(11) 0.3920(8) 0.5138(2) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.445681 0.388368 0.527095 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4701(12) 0.3989(7) 0.4852(2) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.385796 0.402231 0.478787 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5618(10) 0.4007(6) 0.4659(2) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.5369(10) 0.4060(6) 0.4346(2) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.4292(10) 0.4409(6) 0.4229(2) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.364133 0.449793 0.434798 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4133(10) 0.4633(6) 0.3942(2) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.3040(10) 0.5141(6) 0.3849(2) 0.027(2) Uani 1 1 d . . . . .
C36 C 0.2084(10) 0.5324(7) 0.4011(2) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.205152 0.509553 0.419481 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1173(11) 0.5838(7) 0.3908(2) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.052476 0.597221 0.402300 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1196(12) 0.6157(7) 0.3641(3) 0.048(3) Uani 1 1 d . . . . .
H38 H 0.057009 0.650986 0.356760 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2177(11) 0.5945(7) 0.3478(2) 0.039(3) Uani 1 1 d . . . . .
H39 H 0.223283 0.616368 0.329346 0.046 Uiso 1 1 calc R U . . .
C40 C 0.9179(11) 0.2452(7) 0.4799(2) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.908212 0.280504 0.495372 0.049 Uiso 1 1 calc R U . . .
C41 C 0.9620(12) 0.1696(7) 0.4857(3) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.986751 0.154844 0.504721 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9704(16) 0.1152(8) 0.4641(3) 0.068(4) Uani 1 1 d . . . . .
H42 H 0.994753 0.061521 0.467793 0.081 Uiso 1 1 calc R U . . .
C43 C 0.9418(13) 0.1421(7) 0.4367(3) 0.051(4) Uani 1 1 d . . . . .
H43 H 0.950812 0.106856 0.421230 0.061 Uiso 1 1 calc R U . . .
C44 C 0.9010(11) 0.2182(6) 0.4313(2) 0.036(3) Uani 1 1 d . . . . .
C45 C 0.8653(9) 0.2531(5) 0.4026(2) 0.024(2) Uani 1 1 d . U . . .
C46 C 0.8990(11) 0.2118(6) 0.3782(2) 0.035(3) Uani 1 1 d . U . . .
H77 H 0.933420 0.159730 0.379844 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8809(10) 0.2488(6) 0.3517(2) 0.031(2) Uani 1 1 d . U . . .
C48 C 0.9544(11) 0.2192(6) 0.3275(2) 0.035(3) Uani 1 1 d . . . . .
C49 C 1.0292(14) 0.1540(8) 0.3291(3) 0.055(4) Uani 1 1 d . . . . .
H49 H 1.038202 0.122878 0.345935 0.066 Uiso 1 1 calc R U . . .
C50 C 1.0922(15) 0.1341(8) 0.3055(3) 0.066(4) Uani 1 1 d . . . . .
H50 H 1.145210 0.089102 0.306105 0.080 Uiso 1 1 calc R U . . .
C51 C 1.0774(13) 0.1795(9) 0.2813(3) 0.057(4) Uani 1 1 d . . . . .
H51 H 1.121149 0.166766 0.265213 0.068 Uiso 1 1 calc R U . . .
C52 C 0.9997(12) 0.2430(8) 0.2805(2) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.987138 0.274185 0.263742 0.058 Uiso 1 1 calc R U . . .
N9 N 0.4117(10) 0.5582(7) 0.2888(2) 0.052(3) Uani 1 1 d . . . . .
O9 O 0.4519(7) 0.5261(5) 0.31198(15) 0.042(2) Uani 1 1 d . . . . .
O10 O 0.4619(8) 0.5405(6) 0.26674(16) 0.054(2) Uani 1 1 d . . . . .
O11 O 0.3250(10) 0.6047(8) 0.2877(2) 0.090(4) Uani 1 1 d . . . . .
N10 N 0.7744(11) 0.4025(7) 0.2582(2) 0.051(3) Uani 1 1 d . . . . .
N11 N 1.0585(9) 0.4303(5) 0.45488(19) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.7743(7) 0.3839(5) 0.28478(15) 0.0408(19) Uani 1 1 d . . . . .
O13 O 0.6992(9) 0.4522(6) 0.24860(17) 0.055(2) Uani 1 1 d . . . . .
O14 O 0.8496(9) 0.3676(6) 0.24365(18) 0.062(3) Uani 1 1 d . . . . .
O15 O 1.0146(7) 0.4213(5) 0.42954(13) 0.0346(18) Uani 1 1 d . . . . .
O16 O 0.9852(7) 0.4238(4) 0.47444(14) 0.0319(17) Uani 1 1 d . . . . .
O17 O 1.1690(7) 0.4427(5) 0.46059(15) 0.041(2) Uani 1 1 d . . . . .
Y2 Y -0.00190(13) 0.87742(7) 0.39683(2) 0.0455(3) Uani 1 1 d . . . . .
N12 N 0.0841(11) 0.7481(6) 0.4323(2) 0.049(3) Uani 1 1 d . . . . .
O18 O 0.1195(12) 0.8170(6) 0.4376(2) 0.080(4) Uani 1 1 d . . . . .
O19 O 0.0140(8) 0.7405(5) 0.41013(16) 0.041(2) Uani 1 1 d . . . . .
O20 O 0.1134(11) 0.6909(6) 0.44763(18) 0.070(3) Uani 1 1 d . . . . .
N13 N 0.1577(15) 0.8151(6) 0.3576(2) 0.056(3) Uani 1 1 d . . . . .
O21 O 0.1976(9) 0.8437(6) 0.3814(2) 0.063(3) Uani 1 1 d . . . . .
O22 O 0.0436(12) 0.8124(7) 0.35265(18) 0.070(3) Uani 1 1 d . . . . .
O23 O 0.2287(12) 0.7881(7) 0.3406(2) 0.092(4) Uani 1 1 d . . . . .
N14 N -0.2275(14) 0.8572(7) 0.3636(3) 0.076(4) Uani 1 1 d . . . . .
O24 O -0.1925(10) 0.8094(6) 0.3812(2) 0.069(3) Uani 1 1 d . . . . .
O25 O -0.1528(13) 0.9113(8) 0.3581(3) 0.118(6) Uani 1 1 d . . . . .
O26 O -0.3297(15) 0.8494(9) 0.3493(4) 0.128(6) Uani 1 1 d . . . . .
N15 N 0.1203(12) 1.0253(6) 0.3968(2) 0.053(3) Uani 1 1 d . . . . .
O27 O 0.0552(10) 0.9991(5) 0.3751(2) 0.067(3) Uani 1 1 d . . . . .
O28 O 0.1246(11) 0.9798(5) 0.4181(2) 0.069(3) Uani 1 1 d . . . . .
O29 O 0.1696(11) 1.0912(6) 0.3960(3) 0.079(3) Uani 1 1 d . . . . .
N16 N -0.162(2) 0.9344(10) 0.4377(4) 0.126(8) Uani 1 1 d . . . . .
O30 O -0.1568(13) 0.9697(7) 0.4106(3) 0.106(5) Uani 1 1 d . . . . .
O31 O -0.1118(16) 0.8762(7) 0.4391(3) 0.118(6) Uani 1 1 d . . . . .
O32 O -0.2381(17) 0.9620(10) 0.4525(5) 0.174(9) Uani 1 1 d . . . . .
C53 C 1.0782(12) 0.4558(9) 0.3030(4) 0.064(4) Uani 1 1 d . . . . .
C54 C 1.1801(12) 0.4065(9) 0.3008(3) 0.057(4) Uani 1 1 d . . . . .
H54 H 1.220955 0.405721 0.283706 0.068 Uiso 1 1 calc R U . . .
C55 C 1.2208(13) 0.3601(9) 0.3229(3) 0.059(4) Uani 1 1 d . . . . .
H55 H 1.291503 0.327984 0.321175 0.071 Uiso 1 1 calc R U . . .
C56 C 1.1614(13) 0.3577(8) 0.3484(3) 0.058(4) Uani 1 1 d . . . . .
C57 C 1.0603(12) 0.4064(8) 0.3504(4) 0.059(4) Uani 1 1 d . . . . .
H57 H 1.018304 0.407128 0.367316 0.070 Uiso 1 1 calc R U . . .
C58 C 1.0203(13) 0.4542(9) 0.3275(4) 0.065(4) Uani 1 1 d . . . . .
H58 H 0.950111 0.486960 0.329016 0.078 Uiso 1 1 calc R U . . .
C59 C 1.0378(16) 0.5081(11) 0.2784(4) 0.089(6) Uani 1 1 d . . . . .
H59 H 1.029438 0.476046 0.261027 0.134 Uiso 1 1 calc R U . . .
H59A H 1.098895 0.550153 0.276369 0.134 Uiso 1 1 calc R U . . .
H59B H 0.958680 0.532463 0.281774 0.134 Uiso 1 1 calc R U . . .
C60 C 1.2045(15) 0.3087(11) 0.3729(4) 0.079(5) Uani 1 1 d . . . . .
H60 H 1.288455 0.324188 0.379235 0.118 Uiso 1 1 calc R U . . .
H60A H 1.203098 0.252225 0.367364 0.118 Uiso 1 1 calc R U . . .
H60B H 1.150796 0.316817 0.388350 0.118 Uiso 1 1 calc R U . . .
C61 C 0.375(2) 0.1935(13) 0.4661(5) 0.106(6) Uani 1 1 d . U . . .
C62 C 0.496(3) 0.2020(14) 0.4609(6) 0.128(8) Uani 1 1 d . U . . .
H62 H 0.515202 0.229773 0.444273 0.154 Uiso 1 1 calc R U . . .
C63 C 0.590(2) 0.1717(14) 0.4788(6) 0.124(8) Uani 1 1 d . U . . .
H63 H 0.672045 0.185518 0.475393 0.149 Uiso 1 1 calc R U . . .
C64 C 0.571(3) 0.122(2) 0.5016(6) 0.153(9) Uani 1 1 d . U . . .
C65 C 0.442(2) 0.112(2) 0.5058(6) 0.169(10) Uani 1 1 d . U . . .
H65 H 0.419123 0.078577 0.520739 0.203 Uiso 1 1 calc R U . . .
C66 C 0.349(2) 0.1519(19) 0.4880(5) 0.145(9) Uani 1 1 d . U . . .
H66 H 0.265669 0.147459 0.492424 0.174 Uiso 1 1 calc R U . . .
C67 C 0.272(3) 0.2333(12) 0.4472(5) 0.131(9) Uani 1 1 d . U . . .
H67 H 0.195684 0.203683 0.448540 0.196 Uiso 1 1 calc R U . . .
H67A H 0.294553 0.233198 0.427456 0.196 Uiso 1 1 calc R U . . .
H67B H 0.261392 0.288460 0.453469 0.196 Uiso 1 1 calc R U . . .
C68 C 0.668(3) 0.075(3) 0.5192(7) 0.228(17) Uani 1 1 d . U . . .
H68 H 0.629862 0.045170 0.533963 0.342 Uiso 1 1 calc R U . . .
H68A H 0.709169 0.038171 0.506893 0.342 Uiso 1 1 calc R U . . .
H68B H 0.729096 0.112308 0.528121 0.342 Uiso 1 1 calc R U . . .
N17 N 0.7261(13) 0.1449(10) 0.2950(3) 0.081(4) Uani 1 1 d D . . . .
C69 C 0.6974(16) 0.0846(11) 0.3036(3) 0.069(5) Uani 1 1 d D . . . .
C70 C 0.657(2) 0.0073(12) 0.3124(4) 0.110(7) Uani 1 1 d D . . . .
H70 H 0.575641 -0.003966 0.303094 0.165 Uiso 1 1 calc R U . . .
H70A H 0.652512 0.006833 0.333007 0.165 Uiso 1 1 calc R U . . .
H70B H 0.715048 -0.033484 0.306938 0.165 Uiso 1 1 calc R U . . .
N18 N 0.4689(15) 0.6483(11) 0.4063(4) 0.101(5) Uani 1 1 d D . . . .
C71 C 0.4615(19) 0.7126(11) 0.4136(5) 0.107(8) Uani 1 1 d D . . . .
C72 C 0.456(3) 0.7888(14) 0.4278(9) 0.27(3) Uani 1 1 d D . . . .
H72 H 0.369775 0.804712 0.428615 0.401 Uiso 1 1 calc R U . . .
H72A H 0.498967 0.829075 0.417247 0.401 Uiso 1 1 calc R U . . .
H72B H 0.494354 0.784334 0.447102 0.401 Uiso 1 1 calc R U . . .
N19 N 0.436(2) 0.8276(16) 0.2993(6) 0.170(9) Uiso 1 1 d D . . . .
C73 C 0.387(3) 0.8895(17) 0.2930(6) 0.148(10) Uiso 1 1 d D . . . .
C74 C 0.327(3) 0.9677(19) 0.2918(8) 0.191(14) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.254(7) . ?
Y1 O2 2.308(7) . ?
Y1 O6 2.322(7) . ?
Y1 O7 2.340(7) . ?
Y1 O3 2.356(7) . ?
Y1 O8 2.358(7) . ?
Y1 O1 2.371(6) . ?
Y1 O5 2.413(6) . ?
Y1 Mn2 3.5788(18) . ?
Mn1 N3 2.250(10) . ?
Mn1 O12 2.261(8) . ?
Mn1 O9 2.265(8) . ?
Mn1 O3 2.273(7) . ?
Mn1 N1 2.281(10) . ?
Mn1 O1 2.318(7) . ?
Mn1 O10 2.473(9) . ?
Mn1 O13 2.489(8) . ?
Mn2 O7 2.232(6) . ?
Mn2 O15 2.271(7) . ?
Mn2 N5 2.305(8) . ?
Mn2 O5 2.305(8) . ?
Mn2 N2 2.345(8) . ?
Mn2 N7 2.345(9) . ?
Mn2 O2 2.384(7) . ?
Mn2 O16 2.396(8) . ?
N1 C1 1.339(14) . ?
N1 C5 1.349(14) . ?
N2 C13 1.336(12) . ?
N2 C9 1.342(13) . ?
N3 C18 1.302(16) . ?
N3 C14 1.349(15) . ?
N4 C26 1.36(2) . ?
N4 C22 1.363(18) . ?
N5 C31 1.332(14) . ?
N5 C27 1.350(13) . ?
N6 C35 1.336(12) . ?
N6 C39 1.337(14) . ?
N6 H75 0.8800 . ?
N7 C44 1.373(13) . ?
N7 C40 1.377(14) . ?
N8 C48 1.324(13) . ?
N8 C52 1.347(13) . ?
N8 H76 0.8800 . ?
O1 C6 1.281(11) . ?
O2 C8 1.287(11) . ?
O3 C19 1.283(13) . ?
O4 C21 1.260(14) . ?
O5 C32 1.270(11) . ?
O6 C34 1.276(11) . ?
O7 C45 1.240(11) . ?
O8 C47 1.266(12) . ?
C1 C2 1.385(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.520(13) . ?
C6 C7 1.402(14) . ?
C7 C8 1.394(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.493(14) . ?
C9 C10 1.383(14) . ?
C10 C11 1.402(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.331(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.353(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.507(15) . ?
C19 C20 1.399(17) . ?
C20 C21 1.384(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.526(18) . ?
C22 C23 1.33(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.420(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.345(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.487(14) . ?
C32 C33 1.391(15) . ?
C33 C34 1.404(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.507(14) . ?
C35 C36 1.376(14) . ?
C36 C37 1.378(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.410(16) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.375(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.501(14) . ?
C45 C46 1.416(13) . ?
C46 C47 1.400(15) . ?
C46 H77 0.9500 . ?
C47 C48 1.526(14) . ?
C48 C49 1.363(16) . ?
C49 C50 1.393(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.37(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.360(19) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N9 O11 1.224(14) . ?
N9 O10 1.248(12) . ?
N9 O9 1.269(12) . ?
N10 O13 1.233(14) . ?
N10 O14 1.254(13) . ?
N10 O12 1.293(12) . ?
N11 O17 1.237(11) . ?
N11 O15 1.266(11) . ?
N11 O16 1.271(10) . ?
Y2 O28 2.378(9) . ?
Y2 O19 2.380(8) . ?
Y2 O27 2.385(9) . ?
Y2 O31 2.404(11) . ?
Y2 O30 2.417(12) . ?
Y2 O21 2.417(10) . ?
Y2 O22 2.436(10) . ?
Y2 O25 2.439(13) . ?
Y2 O24 2.441(11) . ?
Y2 O18 2.475(10) . ?
Y2 N15 2.814(11) . ?
Y2 N13 2.833(11) . ?
N12 O20 1.230(12) . ?
N12 O18 1.237(14) . ?
N12 O19 1.258(13) . ?
N13 O23 1.243(14) . ?
N13 O22 1.254(16) . ?
N13 O21 1.269(14) . ?
N14 O24 1.193(15) . ?
N14 O25 1.261(17) . ?
N14 O26 1.271(17) . ?
N15 O29 1.230(13) . ?
N15 O28 1.260(13) . ?
N15 O27 1.282(14) . ?
N16 O31 1.117(18) . ?
N16 O32 1.217(19) . ?
N16 O30 1.41(2) . ?
C53 C58 1.36(2) . ?
C53 C54 1.396(19) . ?
C53 C59 1.49(2) . ?
C54 C55 1.35(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.41(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.38(2) . ?
C56 C60 1.47(2) . ?
C57 C58 1.39(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C61 C66 1.29(3) . ?
C61 C62 1.37(3) . ?
C61 C67 1.53(3) . ?
C62 C63 1.39(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.38(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.44(3) . ?
C64 C68 1.52(4) . ?
C65 C66 1.44(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 H68 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
N17 C69 1.140(17) . ?
C69 C70 1.44(2) . ?
C70 H70 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
N18 C71 1.134(18) . ?
C71 C72 1.45(2) . ?
C72 H72 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
N19 C73 1.195(19) . ?
C73 C74 1.46(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Y1 O2 141.0(2) . . ?
O4 Y1 O6 93.4(3) . . ?
O2 Y1 O6 91.7(2) . . ?
O4 Y1 O7 81.3(3) . . ?
O2 Y1 O7 68.2(2) . . ?
O6 Y1 O7 134.9(2) . . ?
O4 Y1 O3 76.6(3) . . ?
O2 Y1 O3 142.3(2) . . ?
O6 Y1 O3 80.6(2) . . ?
O7 Y1 O3 139.2(2) . . ?
O4 Y1 O8 85.0(3) . . ?
O2 Y1 O8 105.5(2) . . ?
O6 Y1 O8 154.6(2) . . ?
O7 Y1 O8 69.9(2) . . ?
O3 Y1 O8 74.4(2) . . ?
O4 Y1 O1 146.8(3) . . ?
O2 Y1 O1 72.2(2) . . ?
O6 Y1 O1 81.9(2) . . ?
O7 Y1 O1 124.7(2) . . ?
O3 Y1 O1 70.2(2) . . ?
O8 Y1 O1 85.7(2) . . ?
O4 Y1 O5 78.7(2) . . ?
O2 Y1 O5 66.8(2) . . ?
O6 Y1 O5 70.3(2) . . ?
O7 Y1 O5 64.8(2) . . ?
O3 Y1 O5 140.3(2) . . ?
O8 Y1 O5 133.6(2) . . ?
O1 Y1 O5 128.8(2) . . ?
O4 Y1 Mn2 100.16(19) . . ?
O2 Y1 Mn2 41.08(16) . . ?
O6 Y1 Mn2 101.68(16) . . ?
O7 Y1 Mn2 37.42(15) . . ?
O3 Y1 Mn2 176.21(18) . . ?
O8 Y1 Mn2 103.51(17) . . ?
O1 Y1 Mn2 113.00(17) . . ?
O5 Y1 Mn2 39.55(18) . . ?
N3 Mn1 O12 86.7(3) . . ?
N3 Mn1 O9 96.4(3) . . ?
O12 Mn1 O9 173.0(3) . . ?
N3 Mn1 O3 70.7(3) . . ?
O12 Mn1 O3 85.6(3) . . ?
O9 Mn1 O3 89.6(3) . . ?
N3 Mn1 N1 146.8(4) . . ?
O12 Mn1 N1 95.4(3) . . ?
O9 Mn1 N1 85.4(3) . . ?
O3 Mn1 N1 142.5(3) . . ?
N3 Mn1 O1 143.2(3) . . ?
O12 Mn1 O1 90.5(3) . . ?
O9 Mn1 O1 83.2(3) . . ?
O3 Mn1 O1 72.6(2) . . ?
N1 Mn1 O1 70.0(3) . . ?
N3 Mn1 O10 77.8(4) . . ?
O12 Mn1 O10 132.9(3) . . ?
O9 Mn1 O10 54.0(3) . . ?
O3 Mn1 O10 128.2(3) . . ?
N1 Mn1 O10 76.7(3) . . ?
O1 Mn1 O10 127.3(3) . . ?
N3 Mn1 O13 76.6(3) . . ?
O12 Mn1 O13 54.0(3) . . ?
O9 Mn1 O13 132.8(3) . . ?
O3 Mn1 O13 129.0(3) . . ?
N1 Mn1 O13 78.0(3) . . ?
O1 Mn1 O13 129.2(3) . . ?
O10 Mn1 O13 79.1(3) . . ?
O7 Mn2 O15 83.1(3) . . ?
O7 Mn2 N5 125.7(3) . . ?
O15 Mn2 N5 146.5(3) . . ?
O7 Mn2 O5 68.3(2) . . ?
O15 Mn2 O5 143.2(2) . . ?
N5 Mn2 O5 69.9(3) . . ?
O7 Mn2 N2 135.7(3) . . ?
O15 Mn2 N2 85.8(3) . . ?
N5 Mn2 N2 83.3(3) . . ?
O5 Mn2 N2 98.6(3) . . ?
O7 Mn2 N7 68.7(3) . . ?
O15 Mn2 N7 84.4(3) . . ?
N5 Mn2 N7 90.7(3) . . ?
O5 Mn2 N7 104.9(3) . . ?
N2 Mn2 N7 152.1(3) . . ?
O7 Mn2 O2 68.7(2) . . ?
O15 Mn2 O2 81.3(3) . . ?
N5 Mn2 O2 122.4(3) . . ?
O5 Mn2 O2 67.3(2) . . ?
N2 Mn2 O2 67.3(3) . . ?
N7 Mn2 O2 136.2(3) . . ?
O7 Mn2 O16 127.3(3) . . ?
O15 Mn2 O16 55.3(2) . . ?
N5 Mn2 O16 91.4(3) . . ?
O5 Mn2 O16 161.3(2) . . ?
N2 Mn2 O16 77.0(3) . . ?
N7 Mn2 O16 75.9(3) . . ?
O2 Mn2 O16 125.3(2) . . ?
O7 Mn2 Y1 39.58(17) . . ?
O15 Mn2 Y1 101.48(17) . . ?
N5 Mn2 Y1 111.7(2) . . ?
O5 Mn2 Y1 41.79(15) . . ?
N2 Mn2 Y1 102.4(2) . . ?
N7 Mn2 Y1 105.1(2) . . ?
O2 Mn2 Y1 39.51(16) . . ?
O16 Mn2 Y1 156.73(16) . . ?
C1 N1 C5 115.1(10) . . ?
C1 N1 Mn1 125.9(9) . . ?
C5 N1 Mn1 118.9(7) . . ?
C13 N2 C9 117.9(9) . . ?
C13 N2 Mn2 121.5(7) . . ?
C9 N2 Mn2 120.6(6) . . ?
C18 N3 C14 118.8(12) . . ?
C18 N3 Mn1 118.0(8) . . ?
C14 N3 Mn1 122.6(10) . . ?
C26 N4 C22 113.3(16) . . ?
C31 N5 C27 119.8(8) . . ?
C31 N5 Mn2 116.5(6) . . ?
C27 N5 Mn2 123.6(7) . . ?
C35 N6 C39 123.2(9) . . ?
C35 N6 H75 118.4 . . ?
C39 N6 H75 118.4 . . ?
C44 N7 C40 116.2(9) . . ?
C44 N7 Mn2 117.5(7) . . ?
C40 N7 Mn2 126.3(7) . . ?
C48 N8 C52 122.4(11) . . ?
C48 N8 H76 118.8 . . ?
C52 N8 H76 118.8 . . ?
C6 O1 Mn1 117.8(6) . . ?
C6 O1 Y1 131.8(6) . . ?
Mn1 O1 Y1 107.6(3) . . ?
C8 O2 Y1 130.4(7) . . ?
C8 O2 Mn2 121.2(6) . . ?
Y1 O2 Mn2 99.4(2) . . ?
C19 O3 Mn1 119.2(6) . . ?
C19 O3 Y1 130.1(7) . . ?
Mn1 O3 Y1 109.6(3) . . ?
C21 O4 Y1 135.1(7) . . ?
C32 O5 Mn2 114.8(6) . . ?
C32 O5 Y1 138.6(7) . . ?
Mn2 O5 Y1 98.7(2) . . ?
C34 O6 Y1 138.4(6) . . ?
C45 O7 Mn2 123.5(6) . . ?
C45 O7 Y1 132.0(6) . . ?
Mn2 O7 Y1 103.0(2) . . ?
C47 O8 Y1 133.1(6) . . ?
N1 C1 C2 125.0(12) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 118.3(11) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 118.3(12) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.7(12) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 124.5(10) . . ?
N1 C5 C6 114.0(9) . . ?
C4 C5 C6 121.5(10) . . ?
O1 C6 C7 126.6(9) . . ?
O1 C6 C5 115.7(9) . . ?
C7 C6 C5 117.6(9) . . ?
C8 C7 C6 122.2(9) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O2 C8 C7 122.9(9) . . ?
O2 C8 C9 115.5(9) . . ?
C7 C8 C9 121.4(9) . . ?
N2 C9 C10 121.9(9) . . ?
N2 C9 C8 115.3(9) . . ?
C10 C9 C8 122.7(10) . . ?
C9 C10 C11 118.2(11) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 118.4(10) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.2(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
N2 C13 C12 122.4(11) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N3 C14 C15 124.2(15) . . ?
N3 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 117.0(14) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 119.8(14) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 118.6(14) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 121.6(12) . . ?
N3 C18 C19 116.3(11) . . ?
C17 C18 C19 122.0(13) . . ?
O3 C19 C20 125.7(10) . . ?
O3 C19 C18 114.4(10) . . ?
C20 C19 C18 119.9(11) . . ?
C21 C20 C19 126.4(11) . . ?
C21 C20 H20 116.8 . . ?
C19 C20 H20 116.8 . . ?
O4 C21 C20 124.8(11) . . ?
O4 C21 C22 116.0(12) . . ?
C20 C21 C22 119.2(12) . . ?
C23 C22 N4 127.3(15) . . ?
C23 C22 C21 119.2(14) . . ?
N4 C22 C21 113.5(13) . . ?
C22 C23 C24 116(2) . . ?
C22 C23 H23 121.9 . . ?
C24 C23 H23 121.9 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 119.3(19) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 N4 124(2) . . ?
C25 C26 H26 117.8 . . ?
N4 C26 H26 117.8 . . ?
N5 C27 C28 121.4(11) . . ?
N5 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 117.5(10) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 121.9(10) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 117.8(11) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
N5 C31 C30 121.5(9) . . ?
N5 C31 C32 114.5(8) . . ?
C30 C31 C32 124.0(10) . . ?
O5 C32 C33 123.1(9) . . ?
O5 C32 C31 116.3(9) . . ?
C33 C32 C31 120.4(9) . . ?
C32 C33 C34 122.4(9) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
O6 C34 C33 126.2(9) . . ?
O6 C34 C35 115.4(8) . . ?
C33 C34 C35 118.3(9) . . ?
N6 C35 C36 118.8(10) . . ?
N6 C35 C34 115.7(9) . . ?
C36 C35 C34 125.5(9) . . ?
C35 C36 C37 120.1(10) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 118.0(12) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
N6 C39 C38 119.3(11) . . ?
N6 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 N7 122.9(11) . . ?
C41 C40 H40 118.6 . . ?
N7 C40 H40 118.6 . . ?
C40 C41 C42 120.2(12) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 117.1(12) . . ?
C41 C42 H42 121.5 . . ?
C43 C42 H42 121.5 . . ?
C44 C43 C42 121.7(12) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 N7 121.8(11) . . ?
C43 C44 C45 126.2(10) . . ?
N7 C44 C45 112.0(9) . . ?
O7 C45 C46 124.7(9) . . ?
O7 C45 C44 116.6(8) . . ?
C46 C45 C44 118.5(9) . . ?
C47 C46 C45 119.0(9) . . ?
C47 C46 H77 120.5 . . ?
C45 C46 H77 120.5 . . ?
O8 C47 C46 126.8(9) . . ?
O8 C47 C48 114.6(9) . . ?
C46 C47 C48 118.6(9) . . ?
N8 C48 C49 120.3(11) . . ?
N8 C48 C47 115.3(9) . . ?
C49 C48 C47 124.4(10) . . ?
C48 C49 C50 118.4(13) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 119.9(13) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 119.4(11) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
N8 C52 C51 119.5(12) . . ?
N8 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
O11 N9 O10 120.2(11) . . ?
O11 N9 O9 121.5(10) . . ?
O10 N9 O9 118.2(10) . . ?
N9 O9 Mn1 98.5(6) . . ?
N9 O10 Mn1 89.2(7) . . ?
O13 N10 O14 124.0(10) . . ?
O13 N10 O12 118.2(10) . . ?
O14 N10 O12 117.8(12) . . ?
O17 N11 O15 121.6(8) . . ?
O17 N11 O16 121.0(9) . . ?
O15 N11 O16 117.4(9) . . ?
N10 O12 Mn1 98.4(7) . . ?
N10 O13 Mn1 89.3(6) . . ?
N11 O15 Mn2 96.6(6) . . ?
N11 O16 Mn2 90.7(6) . . ?
O28 Y2 O19 123.6(3) . . ?
O28 Y2 O27 53.4(3) . . ?
O19 Y2 O27 156.9(3) . . ?
O28 Y2 O31 88.1(5) . . ?
O19 Y2 O31 78.7(3) . . ?
O27 Y2 O31 121.8(4) . . ?
O28 Y2 O30 79.8(4) . . ?
O19 Y2 O30 125.7(4) . . ?
O27 Y2 O30 77.3(4) . . ?
O31 Y2 O30 51.6(5) . . ?
O28 Y2 O21 77.6(4) . . ?
O19 Y2 O21 78.7(3) . . ?
O27 Y2 O21 78.4(4) . . ?
O31 Y2 O21 139.9(5) . . ?
O30 Y2 O21 153.7(4) . . ?
O28 Y2 O22 122.3(4) . . ?
O19 Y2 O22 77.3(3) . . ?
O27 Y2 O22 86.4(4) . . ?
O31 Y2 O22 148.5(5) . . ?
O30 Y2 O22 135.0(5) . . ?
O21 Y2 O22 52.6(4) . . ?
O28 Y2 O25 119.3(4) . . ?
O19 Y2 O25 117.0(4) . . ?
O27 Y2 O25 70.3(4) . . ?
O31 Y2 O25 105.8(6) . . ?
O30 Y2 O25 66.7(6) . . ?
O21 Y2 O25 113.9(5) . . ?
O22 Y2 O25 68.3(5) . . ?
O28 Y2 O24 157.1(4) . . ?
O19 Y2 O24 71.0(3) . . ?
O27 Y2 O24 120.8(3) . . ?
O31 Y2 O24 77.3(5) . . ?
O30 Y2 O24 77.3(4) . . ?
O21 Y2 O24 124.7(4) . . ?
O22 Y2 O24 75.9(4) . . ?
O25 Y2 O24 50.6(4) . . ?
O28 Y2 O18 72.7(4) . . ?
O19 Y2 O18 51.4(3) . . ?
O27 Y2 O18 122.8(4) . . ?
O31 Y2 O18 67.8(5) . . ?
O30 Y2 O18 113.5(5) . . ?
O21 Y2 O18 72.2(4) . . ?
O22 Y2 O18 110.7(4) . . ?
O25 Y2 O18 166.9(4) . . ?
O24 Y2 O18 116.3(4) . . ?
O28 Y2 N15 26.4(3) . . ?
O19 Y2 N15 145.3(3) . . ?
O27 Y2 N15 27.0(3) . . ?
O31 Y2 N15 105.9(4) . . ?
O30 Y2 N15 77.3(4) . . ?
O21 Y2 N15 76.5(3) . . ?
O22 Y2 N15 105.4(3) . . ?
O25 Y2 N15 95.2(4) . . ?
O24 Y2 N15 143.6(4) . . ?
O18 Y2 N15 97.6(4) . . ?
O28 Y2 N13 100.0(4) . . ?
O19 Y2 N13 77.3(3) . . ?
O27 Y2 N13 80.8(3) . . ?
O31 Y2 N13 155.2(4) . . ?
O30 Y2 N13 152.7(4) . . ?
O21 Y2 N13 26.5(4) . . ?
O22 Y2 N13 26.2(3) . . ?
O25 Y2 N13 90.6(5) . . ?
O24 Y2 N13 100.6(4) . . ?
O18 Y2 N13 92.1(4) . . ?
N15 Y2 N13 90.5(3) . . ?
O20 N12 O18 122.8(12) . . ?
O20 N12 O19 121.9(11) . . ?
O18 N12 O19 115.3(10) . . ?
O20 N12 Y2 175.9(10) . . ?
O18 N12 Y2 59.8(6) . . ?
O19 N12 Y2 55.5(5) . . ?
N12 O18 Y2 94.6(7) . . ?
N12 O19 Y2 98.7(6) . . ?
O23 N13 O22 121.7(13) . . ?
O23 N13 O21 121.2(16) . . ?
O22 N13 O21 117.0(11) . . ?
O23 N13 Y2 179.3(13) . . ?
O22 N13 Y2 58.9(6) . . ?
O21 N13 Y2 58.1(7) . . ?
N13 O21 Y2 95.4(9) . . ?
N13 O22 Y2 94.9(7) . . ?
O24 N14 O25 116.5(14) . . ?
O24 N14 O26 121.8(14) . . ?
O25 N14 O26 121.4(14) . . ?
O24 N14 Y2 58.4(8) . . ?
O25 N14 Y2 58.6(8) . . ?
O26 N14 Y2 178.5(14) . . ?
N14 O24 Y2 97.0(9) . . ?
N14 O25 Y2 95.2(9) . . ?
O29 N15 O28 125.1(13) . . ?
O29 N15 O27 120.2(12) . . ?
O28 N15 O27 114.6(10) . . ?
O29 N15 Y2 177.2(11) . . ?
O28 N15 Y2 57.1(6) . . ?
O27 N15 Y2 57.5(6) . . ?
N15 O27 Y2 95.5(7) . . ?
N15 O28 Y2 96.5(7) . . ?
O31 N16 O32 131(2) . . ?
O31 N16 O30 111.5(15) . . ?
O32 N16 O30 116(2) . . ?
O31 N16 Y2 55.1(9) . . ?
O32 N16 Y2 172(2) . . ?
O30 N16 Y2 57.5(7) . . ?
N16 O30 Y2 92.9(9) . . ?
N16 O31 Y2 102.5(12) . . ?
C58 C53 C54 118.4(17) . . ?
C58 C53 C59 122.8(15) . . ?
C54 C53 C59 118.8(15) . . ?
C55 C54 C53 120.2(15) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 122.0(14) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C57 C56 C55 117.4(15) . . ?
C57 C56 C60 119.4(15) . . ?
C55 C56 C60 123.2(14) . . ?
C56 C57 C58 119.7(14) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 122.3(14) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C53 C59 H59 109.5 . . ?
C53 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C60 H60 109.5 . . ?
C56 C60 H60A 109.5 . . ?
H60 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C66 C61 C62 118(3) . . ?
C66 C61 C67 120(2) . . ?
C62 C61 C67 121(2) . . ?
C61 C62 C63 123(3) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C64 C63 C62 123(2) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C63 C64 C65 113(3) . . ?
C63 C64 C68 126(3) . . ?
C65 C64 C68 121(3) . . ?
C66 C65 C64 121(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C61 C66 C65 122(3) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C61 C67 H67 109.5 . . ?
C61 C67 H67A 109.5 . . ?
H67 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C68 H68 109.5 . . ?
C64 C68 H68A 109.5 . . ?
H68 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N17 C69 C70 175.8(19) . . ?
C69 C70 H70 109.5 . . ?
C69 C70 H70A 109.5 . . ?
H70 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N18 C71 C72 170(3) . . ?
C71 C72 H72 109.5 . . ?
C71 C72 H72A 109.5 . . ?
H72 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N19 C73 C74 168(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
C5 N1 C1 C2 2.2(18) . . . . ?
Mn1 N1 C1 C2 178.9(10) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 -1.9(19) . . . . ?
C2 C3 C4 C5 3.6(19) . . . . ?
C1 N1 C5 C4 -0.4(17) . . . . ?
Mn1 N1 C5 C4 -177.4(9) . . . . ?
C1 N1 C5 C6 -179.8(10) . . . . ?
Mn1 N1 C5 C6 3.2(12) . . . . ?
C3 C4 C5 N1 -2.5(18) . . . . ?
C3 C4 C5 C6 176.9(11) . . . . ?
Mn1 O1 C6 C7 158.6(9) . . . . ?
Y1 O1 C6 C7 0.0(16) . . . . ?
Mn1 O1 C6 C5 -21.5(11) . . . . ?
Y1 O1 C6 C5 179.9(6) . . . . ?
N1 C5 C6 O1 12.1(13) . . . . ?
C4 C5 C6 O1 -167.3(10) . . . . ?
N1 C5 C6 C7 -167.9(10) . . . . ?
C4 C5 C6 C7 12.7(15) . . . . ?
O1 C6 C7 C8 13.1(18) . . . . ?
C5 C6 C7 C8 -166.8(10) . . . . ?
Y1 O2 C8 C7 -45.0(14) . . . . ?
Mn2 O2 C8 C7 174.9(8) . . . . ?
Y1 O2 C8 C9 140.1(7) . . . . ?
Mn2 O2 C8 C9 0.0(12) . . . . ?
C6 C7 C8 O2 8.9(17) . . . . ?
C6 C7 C8 C9 -176.5(10) . . . . ?
C13 N2 C9 C10 -1.3(16) . . . . ?
Mn2 N2 C9 C10 177.0(9) . . . . ?
C13 N2 C9 C8 -179.6(9) . . . . ?
Mn2 N2 C9 C8 -1.2(12) . . . . ?
O2 C8 C9 N2 0.7(13) . . . . ?
C7 C8 C9 N2 -174.2(10) . . . . ?
O2 C8 C9 C10 -177.5(10) . . . . ?
C7 C8 C9 C10 7.6(16) . . . . ?
N2 C9 C10 C11 0.4(18) . . . . ?
C8 C9 C10 C11 178.5(10) . . . . ?
C9 C10 C11 C12 0.9(18) . . . . ?
C10 C11 C12 C13 -1.3(18) . . . . ?
C9 N2 C13 C12 0.9(15) . . . . ?
Mn2 N2 C13 C12 -177.4(8) . . . . ?
C11 C12 C13 N2 0.4(18) . . . . ?
C18 N3 C14 C15 1(2) . . . . ?
Mn1 N3 C14 C15 171.9(11) . . . . ?
N3 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C14 N3 C18 C17 -1.9(18) . . . . ?
Mn1 N3 C18 C17 -173.2(9) . . . . ?
C14 N3 C18 C19 -177.5(11) . . . . ?
Mn1 N3 C18 C19 11.3(13) . . . . ?
C16 C17 C18 N3 1.6(19) . . . . ?
C16 C17 C18 C19 176.9(11) . . . . ?
Mn1 O3 C19 C20 175.2(9) . . . . ?
Y1 O3 C19 C20 8.1(16) . . . . ?
Mn1 O3 C19 C18 -6.5(12) . . . . ?
Y1 O3 C19 C18 -173.6(6) . . . . ?
N3 C18 C19 O3 -3.2(15) . . . . ?
C17 C18 C19 O3 -178.7(11) . . . . ?
N3 C18 C19 C20 175.2(11) . . . . ?
C17 C18 C19 C20 -0.3(17) . . . . ?
O3 C19 C20 C21 -1(2) . . . . ?
C18 C19 C20 C21 -179.4(11) . . . . ?
Y1 O4 C21 C20 -10.7(18) . . . . ?
Y1 O4 C21 C22 170.8(8) . . . . ?
C19 C20 C21 O4 2(2) . . . . ?
C19 C20 C21 C22 -179.5(12) . . . . ?
C26 N4 C22 C23 3(3) . . . . ?
C26 N4 C22 C21 -177.3(14) . . . . ?
O4 C21 C22 C23 -16(2) . . . . ?
C20 C21 C22 C23 165.8(16) . . . . ?
O4 C21 C22 N4 164.3(12) . . . . ?
C20 C21 C22 N4 -14.3(18) . . . . ?
N4 C22 C23 C24 -2(3) . . . . ?
C21 C22 C23 C24 178(2) . . . . ?
C22 C23 C24 C25 4(4) . . . . ?
C23 C24 C25 C26 -6(5) . . . . ?
C24 C25 C26 N4 7(5) . . . . ?
C22 N4 C26 C25 -5(3) . . . . ?
C31 N5 C27 C28 0.8(16) . . . . ?
Mn2 N5 C27 C28 -179.4(8) . . . . ?
N5 C27 C28 C29 0.7(17) . . . . ?
C27 C28 C29 C30 -2.5(19) . . . . ?
C28 C29 C30 C31 2.7(19) . . . . ?
C27 N5 C31 C30 -0.6(15) . . . . ?
Mn2 N5 C31 C30 179.6(8) . . . . ?
C27 N5 C31 C32 179.7(9) . . . . ?
Mn2 N5 C31 C32 -0.1(11) . . . . ?
C29 C30 C31 N5 -1.1(17) . . . . ?
C29 C30 C31 C32 178.6(11) . . . . ?
Mn2 O5 C32 C33 143.6(9) . . . . ?
Y1 O5 C32 C33 2.8(17) . . . . ?
Mn2 O5 C32 C31 -32.4(11) . . . . ?
Y1 O5 C32 C31 -173.3(7) . . . . ?
N5 C31 C32 O5 22.0(14) . . . . ?
C30 C31 C32 O5 -157.7(10) . . . . ?
N5 C31 C32 C33 -154.2(10) . . . . ?
C30 C31 C32 C33 26.1(16) . . . . ?
O5 C32 C33 C34 -10.4(17) . . . . ?
C31 C32 C33 C34 165.5(10) . . . . ?
Y1 O6 C34 C33 2.7(17) . . . . ?
Y1 O6 C34 C35 179.7(6) . . . . ?
C32 C33 C34 O6 8.2(17) . . . . ?
C32 C33 C34 C35 -168.8(9) . . . . ?
C39 N6 C35 C36 5.0(16) . . . . ?
C39 N6 C35 C34 -174.6(9) . . . . ?
O6 C34 C35 N6 -6.8(13) . . . . ?
C33 C34 C35 N6 170.5(10) . . . . ?
O6 C34 C35 C36 173.7(10) . . . . ?
C33 C34 C35 C36 -9.0(16) . . . . ?
N6 C35 C36 C37 -3.7(16) . . . . ?
C34 C35 C36 C37 175.8(10) . . . . ?
C35 C36 C37 C38 1.5(18) . . . . ?
C36 C37 C38 C39 -0.3(18) . . . . ?
C35 N6 C39 C38 -3.8(17) . . . . ?
C37 C38 C39 N6 1.4(18) . . . . ?
C44 N7 C40 C41 1.1(17) . . . . ?
Mn2 N7 C40 C41 -177.8(9) . . . . ?
N7 C40 C41 C42 -4(2) . . . . ?
C40 C41 C42 C43 5(2) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C42 C43 C44 N7 1(2) . . . . ?
C42 C43 C44 C45 -178.8(13) . . . . ?
C40 N7 C44 C43 0.6(17) . . . . ?
Mn2 N7 C44 C43 179.6(10) . . . . ?
C40 N7 C44 C45 -180.0(9) . . . . ?
Mn2 N7 C44 C45 -1.0(12) . . . . ?
Mn2 O7 C45 C46 -159.3(8) . . . . ?
Y1 O7 C45 C46 36.8(15) . . . . ?
Mn2 O7 C45 C44 15.7(12) . . . . ?
Y1 O7 C45 C44 -148.2(7) . . . . ?
C43 C44 C45 O7 170.6(12) . . . . ?
N7 C44 C45 O7 -8.8(14) . . . . ?
C43 C44 C45 C46 -14.1(18) . . . . ?
N7 C44 C45 C46 166.5(10) . . . . ?
O7 C45 C46 C47 3.4(17) . . . . ?
C44 C45 C46 C47 -171.6(10) . . . . ?
Y1 O8 C47 C46 -6.1(17) . . . . ?
Y1 O8 C47 C48 176.2(6) . . . . ?
C45 C46 C47 O8 -18.4(18) . . . . ?
C45 C46 C47 C48 159.2(10) . . . . ?
C52 N8 C48 C49 -0.7(18) . . . . ?
C52 N8 C48 C47 179.8(10) . . . . ?
O8 C47 C48 N8 3.7(14) . . . . ?
C46 C47 C48 N8 -174.2(10) . . . . ?
O8 C47 C48 C49 -175.9(11) . . . . ?
C46 C47 C48 C49 6.2(17) . . . . ?
N8 C48 C49 C50 1(2) . . . . ?
C47 C48 C49 C50 -179.3(12) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C48 N8 C52 C51 -0.7(18) . . . . ?
C50 C51 C52 N8 2(2) . . . . ?
O11 N9 O9 Mn1 -177.7(12) . . . . ?
O10 N9 O9 Mn1 3.1(12) . . . . ?
O11 N9 O10 Mn1 178.0(13) . . . . ?
O9 N9 O10 Mn1 -2.8(11) . . . . ?
O13 N10 O12 Mn1 4.2(12) . . . . ?
O14 N10 O12 Mn1 -174.3(10) . . . . ?
O14 N10 O13 Mn1 174.6(12) . . . . ?
O12 N10 O13 Mn1 -3.8(11) . . . . ?
O17 N11 O15 Mn2 178.9(8) . . . . ?
O16 N11 O15 Mn2 0.9(9) . . . . ?
O17 N11 O16 Mn2 -178.8(9) . . . . ?
O15 N11 O16 Mn2 -0.9(9) . . . . ?
O20 N12 O18 Y2 -176.3(11) . . . . ?
O19 N12 O18 Y2 2.6(12) . . . . ?
O20 N12 O19 Y2 176.1(10) . . . . ?
O18 N12 O19 Y2 -2.8(12) . . . . ?
O23 N13 O21 Y2 179.9(10) . . . . ?
O22 N13 O21 Y2 -2.9(11) . . . . ?
O23 N13 O22 Y2 -179.9(10) . . . . ?
O21 N13 O22 Y2 2.8(11) . . . . ?
O25 N14 O24 Y2 8.7(17) . . . . ?
O26 N14 O24 Y2 -178.2(16) . . . . ?
O24 N14 O25 Y2 -8.7(17) . . . . ?
O26 N14 O25 Y2 178.2(16) . . . . ?
O29 N15 O27 Y2 -178.2(11) . . . . ?
O28 N15 O27 Y2 -0.3(12) . . . . ?
O29 N15 O28 Y2 178.1(12) . . . . ?
O27 N15 O28 Y2 0.3(12) . . . . ?
O31 N16 O30 Y2 -12(2) . . . . ?
O32 N16 O30 Y2 -176.5(18) . . . . ?
O32 N16 O31 Y2 174(3) . . . . ?
O30 N16 O31 Y2 12(2) . . . . ?
C58 C53 C54 C55 -1(2) . . . . ?
C59 C53 C54 C55 178.3(14) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C57 -1(2) . . . . ?
C54 C55 C56 C60 -179.1(14) . . . . ?
C55 C56 C57 C58 0.8(19) . . . . ?
C60 C56 C57 C58 178.8(13) . . . . ?
C54 C53 C58 C57 1(2) . . . . ?
C59 C53 C58 C57 -178.7(14) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C66 C61 C62 C63 -4(3) . . . . ?
C67 C61 C62 C63 175(2) . . . . ?
C61 C62 C63 C64 8(4) . . . . ?
C62 C63 C64 C65 -5(4) . . . . ?
C62 C63 C64 C68 169(3) . . . . ?
C63 C64 C65 C66 -1(4) . . . . ?
C68 C64 C65 C66 -176(3) . . . . ?
C62 C61 C66 C65 -3(4) . . . . ?
C67 C61 C66 C65 178(2) . . . . ?
C64 C65 C66 C61 5(5) . . . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.155



