# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H138 Dy4 Mn3 N14 O34'
_chemical_formula_weight         2847.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5905(4)
_cell_length_b                   16.2570(6)
_cell_length_c                   16.7408(6)
_cell_angle_alpha                99.262(3)
_cell_angle_beta                 109.725(3)
_cell_angle_gamma                112.780(3)
_cell_volume                     2801.02(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(0)
_cell_measurement_reflns_used    10158
_cell_measurement_theta_min      76.2480
_cell_measurement_theta_max      3.8950

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1471
_exptl_absorpt_coefficient_mu    17.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                           
CrysAlisPro, Agilent Technologies,                          
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)  _exptl_special_details 
(compiled Feb  1 2013,16:14:44)                            ; 
Empirical absorption correction using spherical harmonics,  ? 
 implemented in SCALE3 ABSPACK scaling algorithm.          ; 
;
_diffrn_ambient_temperature      100.0(0)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20522
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         76.46
_reflns_number_total             11400
_reflns_number_gt                9495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+43.0460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11400
_refine_ls_number_parameters     641
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.42046(4) 0.23115(3) 0.13247(3) 0.02833(12) Uani 1 1 d . . .
Dy1 Dy 0.66551(4) 0.36916(3) 0.35764(3) 0.02556(12) Uani 1 1 d . . .
Mn1 Mn 1.0000 0.5000 0.5000 0.0302(4) Uani 1 2 d S . .
Mn2 Mn 0.71368(10) 0.31011(7) 0.16985(7) 0.0217(2) Uani 1 1 d . . .
O1 O 0.7326(5) 0.2873(4) 0.4411(4) 0.0304(12) Uani 1 1 d . . .
O2 O 0.6702(6) 0.4124(5) 0.5583(4) 0.0493(18) Uani 1 1 d . . .
H2 H 0.7359 0.4503 0.5581 0.074 Uiso 1 1 calc R . .
O3 O 0.4433(5) 0.2848(4) 0.2813(4) 0.0280(11) Uani 1 1 d . . .
O4 O 0.2176(5) 0.1938(4) 0.1432(4) 0.0356(13) Uani 1 1 d . . .
O5 O 0.1891(6) -0.0356(4) 0.0568(4) 0.0460(16) Uani 1 1 d . . .
O6 O 0.3693(5) 0.0899(4) 0.1562(4) 0.0326(12) Uani 1 1 d . . .
O7 O 0.2237(8) 0.0421(5) -0.0616(5) 0.0577(19) Uani 1 1 d . . .
H7 H 0.2346 0.0198 -0.0209 0.087 Uiso 1 1 calc R . .
O8 O 0.3675(6) 0.3250(5) 0.0687(5) 0.0496(18) Uani 1 1 d . . .
O9 O 0.3962(8) 0.4987(5) 0.0737(5) 0.0553(18) Uani 1 1 d . . .
O10 O 0.5520(5) 0.2303(4) 0.0646(4) 0.0302(12) Uani 1 1 d . . .
O11 O 0.6353(4) 0.2441(3) 0.2421(3) 0.0219(10) Uani 1 1 d . . .
O12 O 0.8392(6) 0.3510(4) -0.0391(4) 0.0379(14) Uani 1 1 d . . .
O13 O 0.7924(5) 0.3682(4) 0.1026(4) 0.0290(11) Uani 1 1 d U . .
O14 O 0.8675(5) 0.4201(4) 0.3579(3) 0.0331(13) Uani 1 1 d . . .
O15 O 0.6143(5) 0.3788(3) 0.2129(4) 0.0258(11) Uani 1 1 d . . .
O16 O 0.8214(6) 0.4992(4) 0.4908(4) 0.0355(13) Uani 1 1 d . . .
O17 O 1.0600(6) 0.6251(4) 0.4608(4) 0.0429(15) Uani 1 1 d . . .
N1 N 0.5748(7) 0.3622(5) 0.4695(5) 0.0385(17) Uani 1 1 d . . .
N2 N 0.2589(7) 0.1359(6) -0.0266(6) 0.048(2) Uani 1 1 d . . .
N3 N 0.7272(6) 0.1744(4) 0.1337(5) 0.0283(14) Uani 1 1 d . . .
N4 N 0.8787(6) 0.3987(4) 0.2803(4) 0.0270(13) Uani 1 1 d . . .
N5 N 0.6264(8) 0.5117(5) 0.3521(6) 0.0427(18) Uani 1 1 d . . .
C1 C 0.8293(8) 0.3038(6) 0.5101(6) 0.0354(19) Uani 1 1 d . . .
C2 C 0.8154(15) 0.2341(11) 0.5613(10) 0.089(3) Uani 1 1 d U . .
C3 C 0.9201(15) 0.2064(9) 0.5779(10) 0.076(4) Uani 1 1 d . . .
H3A H 0.9089 0.1704 0.5216 0.114 Uiso 1 1 calc R . .
H3B H 0.9160 0.1688 0.6166 0.114 Uiso 1 1 calc R . .
H3C H 1.0020 0.2625 0.6061 0.114 Uiso 1 1 calc R . .
C4 C 0.8240(15) 0.2822(11) 0.6487(10) 0.090(3) Uani 1 1 d U . .
H4A H 0.9084 0.3349 0.6844 0.136 Uiso 1 1 calc R . .
H4B H 0.8073 0.2383 0.6806 0.136 Uiso 1 1 calc R . .
H4C H 0.7617 0.3045 0.6375 0.136 Uiso 1 1 calc R . .
C5 C 0.6857(14) 0.1465(11) 0.5091(10) 0.093(3) Uani 1 1 d U . .
H5A H 0.6195 0.1648 0.4953 0.140 Uiso 1 1 calc R . .
H5B H 0.6743 0.1061 0.5449 0.140 Uiso 1 1 calc R . .
H5C H 0.6811 0.1132 0.4542 0.140 Uiso 1 1 calc R . .
C6 C 0.4668(8) 0.3065(6) 0.4672(6) 0.039(2) Uani 1 1 d . . .
H6 H 0.4641 0.3026 0.5214 0.046 Uiso 1 1 calc R . .
C7 C 0.3503(9) 0.2500(6) 0.3849(6) 0.040(2) Uani 1 1 d . . .
C8 C 0.2380(9) 0.1987(7) 0.3951(7) 0.043(2) Uani 1 1 d . . .
H8 H 0.2437 0.2020 0.4525 0.051 Uiso 1 1 calc R . .
C9 C 0.1200(9) 0.1439(7) 0.3207(8) 0.049(2) Uani 1 1 d . . .
H9 H 0.0472 0.1101 0.3280 0.059 Uiso 1 1 calc R . .
C10 C 0.1114(9) 0.1399(7) 0.2357(7) 0.044(2) Uani 1 1 d . . .
H10 H 0.0327 0.1026 0.1855 0.053 Uiso 1 1 calc R . .
C11 C 0.2181(8) 0.1906(6) 0.2249(6) 0.0352(18) Uani 1 1 d . . .
C12 C 0.3404(8) 0.2429(5) 0.2981(6) 0.0328(18) Uani 1 1 d . . .
C13 C 0.0954(8) 0.1652(9) 0.0700(7) 0.056(3) Uani 1 1 d . . .
H13A H 0.1087 0.1870 0.0224 0.085 Uiso 1 1 calc R . .
H13B H 0.0502 0.1923 0.0910 0.085 Uiso 1 1 calc R . .
H13C H 0.0460 0.0974 0.0477 0.085 Uiso 1 1 calc R . .
C14 C 0.2752(7) 0.0082(5) 0.1344(6) 0.0311(17) Uani 1 1 d . . .
C15 C 0.2779(8) -0.0409(6) 0.2045(6) 0.0357(19) Uani 1 1 d . . .
C16 C 0.3504(10) -0.0967(6) 0.1978(7) 0.044(2) Uani 1 1 d . . .
H16A H 0.3074 -0.1424 0.1383 0.065 Uiso 1 1 calc R . .
H16B H 0.3529 -0.1289 0.2412 0.065 Uiso 1 1 calc R . .
H16C H 0.4364 -0.0540 0.2096 0.065 Uiso 1 1 calc R . .
C17 C 0.3443(10) 0.0297(7) 0.3002(7) 0.047(2) Uani 1 1 d . . .
H17A H 0.4283 0.0762 0.3118 0.070 Uiso 1 1 calc R . .
H17B H 0.3516 -0.0033 0.3428 0.070 Uiso 1 1 calc R . .
H17C H 0.2947 0.0607 0.3061 0.070 Uiso 1 1 calc R . .
C18 C 0.1389(9) -0.1091(7) 0.1844(7) 0.048(2) Uani 1 1 d . . .
H18A H 0.0925 -0.0742 0.1847 0.072 Uiso 1 1 calc R . .
H18B H 0.1399 -0.1387 0.2296 0.072 Uiso 1 1 calc R . .
H18C H 0.0980 -0.1567 0.1263 0.072 Uiso 1 1 calc R . .
C19 C 0.4180(14) 0.5964(9) 0.0727(10) 0.075(4) Uani 1 1 d . . .
H19A H 0.4355 0.6068 0.0226 0.113 Uiso 1 1 calc R . .
H19B H 0.4897 0.6428 0.1278 0.113 Uiso 1 1 calc R . .
H19C H 0.3427 0.6018 0.0671 0.113 Uiso 1 1 calc R . .
C20 C 0.3136(8) 0.4272(6) -0.0045(6) 0.0331(18) Uani 1 1 d . . .
C21 C 0.2389(12) 0.4356(9) -0.0814(9) 0.061(3) Uani 1 1 d . . .
H21 H 0.2390 0.4928 -0.0812 0.073 Uiso 1 1 calc R . .
C22 C 0.1603(11) 0.3533(9) -0.1625(8) 0.078(5) Uani 1 1 d . . .
H22 H 0.1139 0.3593 -0.2157 0.094 Uiso 1 1 calc R . .
C23 C 0.1530(10) 0.2736(9) -0.1631(8) 0.062(3) Uani 1 1 d . . .
H23 H 0.0988 0.2221 -0.2162 0.075 Uiso 1 1 calc R . .
C24 C 0.2256(10) 0.2598(7) -0.0846(7) 0.051(3) Uani 1 1 d . . .
C25 C 0.3052(9) 0.3368(7) -0.0041(7) 0.045(2) Uani 1 1 d . . .
C26 C 0.2125(10) 0.1657(8) -0.0936(7) 0.051(2) Uani 1 1 d . . .
H26 H 0.1675 0.1219 -0.1516 0.061 Uiso 1 1 calc R . .
C27 C 0.5452(8) 0.1577(6) 0.0011(6) 0.0364(19) Uani 1 1 d . . .
H27A H 0.5336 0.1721 -0.0543 0.044 Uiso 1 1 calc R . .
H27B H 0.4712 0.0985 -0.0124 0.044 Uiso 1 1 calc R . .
C28 C 0.6657(10) 0.1458(6) 0.0347(6) 0.043(2) Uani 1 1 d . . .
H28A H 0.6429 0.0801 0.0088 0.052 Uiso 1 1 calc R . .
H28B H 0.7259 0.1841 0.0149 0.052 Uiso 1 1 calc R . .
C29 C 0.6450(9) 0.1104(6) 0.1667(6) 0.038(2) Uani 1 1 d . . .
H29A H 0.6696 0.0618 0.1760 0.046 Uiso 1 1 calc R . .
H29B H 0.5560 0.0796 0.1224 0.046 Uiso 1 1 calc R . .
C30 C 0.6607(8) 0.1678(5) 0.2543(5) 0.0287(16) Uani 1 1 d . . .
H30A H 0.6019 0.1278 0.2740 0.034 Uiso 1 1 calc R . .
H30B H 0.7474 0.1925 0.3005 0.034 Uiso 1 1 calc R . .
C31 C 0.8531(9) 0.1802(7) 0.1671(7) 0.046(2) Uani 1 1 d . . .
H31A H 0.9033 0.2198 0.1427 0.069 Uiso 1 1 calc R . .
H31B H 0.8443 0.1179 0.1489 0.069 Uiso 1 1 calc R . .
H31C H 0.8951 0.2068 0.2316 0.069 Uiso 1 1 calc R . .
C32 C 0.8664(10) 0.3519(7) -0.1147(6) 0.044(2) Uani 1 1 d . . .
H32A H 0.7900 0.3358 -0.1670 0.066 Uiso 1 1 calc R . .
H32B H 0.8957 0.3066 -0.1249 0.066 Uiso 1 1 calc R . .
H32C H 0.9317 0.4140 -0.1035 0.066 Uiso 1 1 calc R . .
C33 C 0.9404(8) 0.3820(6) 0.0424(5) 0.0326(17) Uani 1 1 d U . .
C34 C 1.0655(9) 0.4029(7) 0.0558(7) 0.045(2) Uani 1 1 d . . .
H34 H 1.0832 0.3945 0.0064 0.054 Uiso 1 1 calc R . .
C35 C 1.1618(9) 0.4356(8) 0.1410(7) 0.053(3) Uani 1 1 d . . .
H35 H 1.2443 0.4496 0.1487 0.064 Uiso 1 1 calc R . .
C36 C 1.1383(8) 0.4482(8) 0.2157(6) 0.045(2) Uani 1 1 d . . .
H36 H 1.2048 0.4715 0.2732 0.055 Uiso 1 1 calc R . .
C37 C 1.0118(8) 0.4253(6) 0.2040(6) 0.0345(17) Uani 1 1 d U . .
C38 C 0.9118(7) 0.3912(5) 0.1174(5) 0.0258(14) Uani 1 1 d U . .
C39 C 0.9881(7) 0.4387(6) 0.2831(5) 0.0337(18) Uani 1 1 d . . .
H39 H 1.0573 0.4790 0.3384 0.040 Uiso 1 1 calc R . .
C40 C 0.6378(10) 0.4704(6) 0.2072(7) 0.041(2) Uani 1 1 d . . .
H40A H 0.6002 0.4660 0.1446 0.049 Uiso 1 1 calc R . .
H40B H 0.7294 0.5124 0.2333 0.049 Uiso 1 1 calc R . .
C41 C 0.5785(10) 0.5088(7) 0.2581(8) 0.049(2) Uani 1 1 d . . .
H41A H 0.5972 0.5722 0.2569 0.059 Uiso 1 1 calc R . .
H41B H 0.4861 0.4693 0.2280 0.059 Uiso 1 1 calc R . .
C42 C 0.7554(10) 0.5937(6) 0.4094(8) 0.053(3) Uani 1 1 d . . .
H42A H 0.7478 0.6513 0.4175 0.064 Uiso 1 1 calc R . .
H42B H 0.8092 0.5979 0.3787 0.064 Uiso 1 1 calc R . .
C43 C 0.8187(10) 0.5874(6) 0.5000(7) 0.051(3) Uani 1 1 d . . .
H43A H 0.9056 0.6393 0.5322 0.061 Uiso 1 1 calc R . .
H43B H 0.7722 0.5929 0.5347 0.061 Uiso 1 1 calc R . .
C44 C 0.5316(12) 0.5152(8) 0.3845(9) 0.064(3) Uani 1 1 d . . .
H44A H 0.4510 0.4586 0.3496 0.096 Uiso 1 1 calc R . .
H44B H 0.5205 0.5693 0.3780 0.096 Uiso 1 1 calc R . .
H44C H 0.5619 0.5200 0.4467 0.096 Uiso 1 1 calc R . .


_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
Dy2 O8 2.179(6) . ?
Dy2 O6 2.273(5) . ?
Dy2 O10 2.305(6) . ?
Dy2 O3 2.381(5) . ?
Dy2 O15 2.395(5) . ?
Dy2 O4 2.463(5) . ?
Dy2 N2 2.491(8) . ?
Dy2 O11 2.611(5) . ?
Dy2 Mn2 3.1908(12) . ?
Dy2 Dy1 3.5818(7) . ?
Dy1 O1 2.261(6) . ?
Dy1 O3 2.322(5) . ?
Dy1 O15 2.337(5) . ?
Dy1 O14 2.348(5) . ?
Dy1 O16 2.368(5) . ?
Dy1 O11 2.379(5) . ?
Dy1 N1 2.497(7) . ?
Dy1 N5 2.558(8) . ?
Dy1 Mn2 3.4553(12) . ?
Dy1 Mn1 3.5492(5) . ?
Mn1 O17 2.171(6) 2_766 ?
Mn1 O17 2.171(6) . ?
Mn1 O14 2.186(5) . ?
Mn1 O14 2.186(5) 2_766 ?
Mn1 O16 2.196(6) 2_766 ?
Mn1 O16 2.196(6) . ?
Mn1 Dy1 3.5492(5) 2_766 ?
Mn2 O13 1.874(6) . ?
Mn2 O10 1.931(5) . ?
Mn2 O11 1.999(5) . ?
Mn2 N4 2.011(6) . ?
Mn2 O15 2.182(5) . ?
Mn2 N3 2.278(6) . ?
O1 C1 1.259(10) . ?
O2 N1 1.401(9) . ?
O3 C12 1.359(9) . ?
O4 C11 1.375(11) . ?
O4 C13 1.441(10) . ?
O5 C14 1.235(10) . ?
O6 C14 1.279(9) . ?
O7 N2 1.371(11) . ?
O8 C25 1.297(12) . ?
O9 C20 1.342(12) . ?
O9 C19 1.507(15) . ?
O10 C27 1.410(10) . ?
O11 C30 1.422(9) . ?
O12 C33 1.359(10) . ?
O12 C32 1.419(10) . ?
O13 C38 1.320(9) . ?
O14 N4 1.359(8) . ?
O15 C40 1.427(9) . ?
O16 C43 1.431(11) . ?
O17 C1 1.276(10) 2_766 ?
N1 C6 1.292(11) . ?
N2 C26 1.336(13) . ?
N3 C31 1.451(11) . ?
N3 C28 1.472(11) . ?
N3 C29 1.483(11) . ?
N4 C39 1.255(10) . ?
N5 C41 1.469(14) . ?
N5 C44 1.483(13) . ?
N5 C42 1.481(12) . ?
C1 O17 1.276(10) 2_766 ?
C1 C2 1.521(14) . ?
C2 C4 1.49(2) . ?
C2 C3 1.51(2) . ?
C2 C5 1.515(19) . ?
C6 C7 1.442(12) . ?
C7 C12 1.398(13) . ?
C7 C8 1.421(13) . ?
C8 C9 1.386(14) . ?
C9 C10 1.379(15) . ?
C10 C11 1.368(12) . ?
C11 C12 1.404(12) . ?
C14 C15 1.520(12) . ?
C15 C17 1.531(13) . ?
C15 C16 1.533(13) . ?
C15 C18 1.544(12) . ?
C20 C21 1.379(14) . ?
C20 C25 1.432(13) . ?
C21 C22 1.448(18) . ?
C22 C23 1.261(18) . ?
C23 C24 1.433(14) . ?
C24 C25 1.400(15) . ?
C24 C26 1.452(15) . ?
C27 C28 1.530(13) . ?
C29 C30 1.512(11) . ?
C33 C34 1.403(12) . ?
C33 C38 1.421(11) . ?
C34 C35 1.370(14) . ?
C35 C36 1.380(13) . ?
C36 C37 1.421(12) . ?
C37 C38 1.401(11) . ?
C37 C39 1.454(11) . ?
C40 C41 1.514(14) . ?
C42 C43 1.498(16) . ?

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
O8 Dy2 O6 151.4(2) . . ?
O8 Dy2 O10 93.2(2) . . ?
O6 Dy2 O10 99.9(2) . . ?
O8 Dy2 O3 104.1(3) . . ?
O6 Dy2 O3 83.2(2) . . ?
O10 Dy2 O3 137.37(18) . . ?
O8 Dy2 O15 78.5(2) . . ?
O6 Dy2 O15 129.61(19) . . ?
O10 Dy2 O15 73.38(18) . . ?
O3 Dy2 O15 72.41(18) . . ?
O8 Dy2 O4 80.2(2) . . ?
O6 Dy2 O4 77.9(2) . . ?
O10 Dy2 O4 157.30(19) . . ?
O3 Dy2 O4 65.20(19) . . ?
O15 Dy2 O4 125.53(19) . . ?
O8 Dy2 N2 71.8(3) . . ?
O6 Dy2 N2 85.7(3) . . ?
O10 Dy2 N2 79.2(2) . . ?
O3 Dy2 N2 143.2(2) . . ?
O15 Dy2 N2 137.9(2) . . ?
O4 Dy2 N2 78.2(2) . . ?
O8 Dy2 O11 134.9(2) . . ?
O6 Dy2 O11 73.71(18) . . ?
O10 Dy2 O11 67.29(17) . . ?
O3 Dy2 O11 73.13(17) . . ?
O15 Dy2 O11 57.40(16) . . ?
O4 Dy2 O11 131.61(18) . . ?
N2 Dy2 O11 136.2(2) . . ?
O8 Dy2 Mn2 102.33(17) . . ?
O6 Dy2 Mn2 103.42(15) . . ?
O10 Dy2 Mn2 36.90(13) . . ?
O3 Dy2 Mn2 100.73(12) . . ?
O15 Dy2 Mn2 43.13(12) . . ?
O4 Dy2 Mn2 165.78(15) . . ?
N2 Dy2 Mn2 116.0(2) . . ?
O11 Dy2 Mn2 38.70(11) . . ?
O8 Dy2 Dy1 108.5(2) . . ?
O6 Dy2 Dy1 94.81(14) . . ?
O10 Dy2 Dy1 97.88(13) . . ?
O3 Dy2 Dy1 39.78(12) . . ?
O15 Dy2 Dy1 40.19(13) . . ?
O4 Dy2 Dy1 104.81(14) . . ?
N2 Dy2 Dy1 177.0(2) . . ?
O11 Dy2 Dy1 41.60(11) . . ?
Mn2 Dy2 Dy1 61.03(2) . . ?
O1 Dy1 O3 107.74(19) . . ?
O1 Dy1 O15 140.59(19) . . ?
O3 Dy1 O15 74.55(19) . . ?
O1 Dy1 O14 82.4(2) . . ?
O3 Dy1 O14 150.29(18) . . ?
O15 Dy1 O14 80.17(19) . . ?
O1 Dy1 O16 82.3(2) . . ?
O3 Dy1 O16 137.12(19) . . ?
O15 Dy1 O16 123.67(19) . . ?
O14 Dy1 O16 70.82(19) . . ?
O1 Dy1 O11 80.06(18) . . ?
O3 Dy1 O11 78.67(17) . . ?
O15 Dy1 O11 61.51(17) . . ?
O14 Dy1 O11 75.67(17) . . ?
O16 Dy1 O11 143.79(19) . . ?
O1 Dy1 N1 72.7(2) . . ?
O3 Dy1 N1 71.0(2) . . ?
O15 Dy1 N1 138.9(2) . . ?
O14 Dy1 N1 138.1(2) . . ?
O16 Dy1 N1 72.9(2) . . ?
O11 Dy1 N1 129.8(2) . . ?
O1 Dy1 N5 148.4(2) . . ?
O3 Dy1 N5 83.0(2) . . ?
O15 Dy1 N5 70.5(2) . . ?
O14 Dy1 N5 103.1(2) . . ?
O16 Dy1 N5 70.7(2) . . ?
O11 Dy1 N5 131.6(2) . . ?
N1 Dy1 N5 83.7(3) . . ?
O1 Dy1 Mn2 103.48(14) . . ?
O3 Dy1 Mn2 94.84(13) . . ?
O15 Dy1 Mn2 38.50(12) . . ?
O14 Dy1 Mn2 55.45(13) . . ?
O16 Dy1 Mn2 123.98(14) . . ?
O11 Dy1 Mn2 34.16(12) . . ?
N1 Dy1 Mn2 162.57(16) . . ?
N5 Dy1 Mn2 105.12(19) . . ?
O1 Dy1 Mn1 68.83(13) . . ?
O3 Dy1 Mn1 172.69(13) . . ?
O15 Dy1 Mn1 112.31(13) . . ?
O14 Dy1 Mn1 36.87(12) . . ?
O16 Dy1 Mn1 37.25(15) . . ?
O11 Dy1 Mn1 106.59(11) . . ?
N1 Dy1 Mn1 101.74(17) . . ?
N5 Dy1 Mn1 96.75(18) . . ?
Mn2 Dy1 Mn1 92.28(2) . . ?
O1 Dy1 Dy2 115.73(13) . . ?
O3 Dy1 Dy2 41.02(13) . . ?
O15 Dy1 Dy2 41.42(12) . . ?
O14 Dy1 Dy2 109.29(13) . . ?
O16 Dy1 Dy2 161.97(16) . . ?
O11 Dy1 Dy2 46.77(12) . . ?
N1 Dy1 Dy2 111.68(17) . . ?
N5 Dy1 Dy2 92.14(18) . . ?
Mn2 Dy1 Dy2 53.89(2) . . ?
Mn1 Dy1 Dy2 146.163(16) . . ?
O17 Mn1 O17 180.000(1) 2_766 . ?
O17 Mn1 O14 92.8(2) 2_766 . ?
O17 Mn1 O14 87.2(2) . . ?
O17 Mn1 O14 87.2(2) 2_766 2_766 ?
O17 Mn1 O14 92.8(2) . 2_766 ?
O14 Mn1 O14 180.000(1) . 2_766 ?
O17 Mn1 O16 93.1(2) 2_766 2_766 ?
O17 Mn1 O16 86.9(2) . 2_766 ?
O14 Mn1 O16 102.8(2) . 2_766 ?
O14 Mn1 O16 77.2(2) 2_766 2_766 ?
O17 Mn1 O16 86.9(2) 2_766 . ?
O17 Mn1 O16 93.1(2) . . ?
O14 Mn1 O16 77.2(2) . . ?
O14 Mn1 O16 102.8(2) 2_766 . ?
O16 Mn1 O16 180.0(3) 2_766 . ?
O17 Mn1 Dy1 103.33(16) 2_766 2_766 ?
O17 Mn1 Dy1 76.68(16) . 2_766 ?
O14 Mn1 Dy1 139.86(14) . 2_766 ?
O14 Mn1 Dy1 40.14(14) 2_766 2_766 ?
O16 Mn1 Dy1 40.75(14) 2_766 2_766 ?
O16 Mn1 Dy1 139.25(14) . 2_766 ?
O17 Mn1 Dy1 76.68(16) 2_766 . ?
O17 Mn1 Dy1 103.32(16) . . ?
O14 Mn1 Dy1 40.14(14) . . ?
O14 Mn1 Dy1 139.86(14) 2_766 . ?
O16 Mn1 Dy1 139.25(14) 2_766 . ?
O16 Mn1 Dy1 40.75(14) . . ?
Dy1 Mn1 Dy1 180.0 2_766 . ?
O13 Mn2 O10 92.7(2) . . ?
O13 Mn2 O11 176.7(2) . . ?
O10 Mn2 O11 88.2(2) . . ?
O13 Mn2 N4 87.3(3) . . ?
O10 Mn2 N4 176.8(3) . . ?
O11 Mn2 N4 92.0(2) . . ?
O13 Mn2 O15 112.9(2) . . ?
O10 Mn2 O15 85.9(2) . . ?
O11 Mn2 O15 70.3(2) . . ?
N4 Mn2 O15 91.1(2) . . ?
O13 Mn2 N3 96.5(2) . . ?
O10 Mn2 N3 78.7(2) . . ?
O11 Mn2 N3 80.5(2) . . ?
N4 Mn2 N3 104.5(3) . . ?
O15 Mn2 N3 147.4(2) . . ?
O13 Mn2 Dy2 127.68(18) . . ?
O10 Mn2 Dy2 45.77(18) . . ?
O11 Mn2 Dy2 54.76(14) . . ?
N4 Mn2 Dy2 132.30(19) . . ?
O15 Mn2 Dy2 48.62(14) . . ?
N3 Mn2 Dy2 102.33(17) . . ?
O13 Mn2 Dy1 140.11(17) . . ?
O10 Mn2 Dy1 110.79(18) . . ?
O11 Mn2 Dy1 41.94(14) . . ?
N4 Mn2 Dy1 67.51(19) . . ?
O15 Mn2 Dy1 41.80(14) . . ?
N3 Mn2 Dy1 118.87(18) . . ?
Dy2 Mn2 Dy1 65.08(2) . . ?
C1 O1 Dy1 137.7(5) . . ?
C12 O3 Dy1 139.6(5) . . ?
C12 O3 Dy2 118.4(5) . . ?
Dy1 O3 Dy2 99.20(19) . . ?
C11 O4 C13 116.6(7) . . ?
C11 O4 Dy2 116.8(4) . . ?
C13 O4 Dy2 126.3(6) . . ?
C14 O6 Dy2 142.8(6) . . ?
C25 O8 Dy2 148.3(7) . . ?
C20 O9 C19 116.5(8) . . ?
C27 O10 Mn2 117.7(5) . . ?
C27 O10 Dy2 132.2(5) . . ?
Mn2 O10 Dy2 97.3(2) . . ?
C30 O11 Mn2 113.6(4) . . ?
C30 O11 Dy1 126.0(4) . . ?
Mn2 O11 Dy1 103.9(2) . . ?
C30 O11 Dy2 126.8(4) . . ?
Mn2 O11 Dy2 86.54(17) . . ?
Dy1 O11 Dy2 91.64(17) . . ?
C33 O12 C32 116.9(7) . . ?
C38 O13 Mn2 124.1(5) . . ?
N4 O14 Mn1 135.8(4) . . ?
N4 O14 Dy1 121.2(4) . . ?
Mn1 O14 Dy1 103.0(2) . . ?
C40 O15 Mn2 119.8(5) . . ?
C40 O15 Dy1 115.4(5) . . ?
Mn2 O15 Dy1 99.7(2) . . ?
C40 O15 Dy2 128.8(5) . . ?
Mn2 O15 Dy2 88.25(18) . . ?
Dy1 O15 Dy2 98.39(18) . . ?
C43 O16 Mn1 117.1(5) . . ?
C43 O16 Dy1 118.2(6) . . ?
Mn1 O16 Dy1 102.0(2) . . ?
C1 O17 Mn1 130.4(6) 2_766 . ?
C6 N1 O2 111.4(7) . . ?
C6 N1 Dy1 133.9(6) . . ?
O2 N1 Dy1 112.3(5) . . ?
C26 N2 O7 109.0(8) . . ?
C26 N2 Dy2 128.9(7) . . ?
O7 N2 Dy2 121.0(6) . . ?
C31 N3 C28 111.5(7) . . ?
C31 N3 C29 110.9(7) . . ?
C28 N3 C29 111.5(7) . . ?
C31 N3 Mn2 118.4(5) . . ?
C28 N3 Mn2 99.8(5) . . ?
C29 N3 Mn2 104.1(5) . . ?
C39 N4 O14 117.9(6) . . ?
C39 N4 Mn2 126.4(6) . . ?
O14 N4 Mn2 115.6(4) . . ?
C41 N5 C44 107.3(9) . . ?
C41 N5 C42 111.8(9) . . ?
C44 N5 C42 111.3(8) . . ?
C41 N5 Dy1 108.2(5) . . ?
C44 N5 Dy1 115.0(7) . . ?
C42 N5 Dy1 103.3(6) . . ?
O1 C1 O17 124.1(8) . 2_766 ?
O1 C1 C2 118.6(9) . . ?
O17 C1 C2 117.3(9) 2_766 . ?
C4 C2 C3 110.2(12) . . ?
C4 C2 C5 108.9(14) . . ?
C3 C2 C5 109.7(14) . . ?
C4 C2 C1 107.0(13) . . ?
C3 C2 C1 110.8(12) . . ?
C5 C2 C1 110.2(10) . . ?
N1 C6 C7 123.3(9) . . ?
C12 C7 C8 118.8(8) . . ?
C12 C7 C6 125.3(8) . . ?
C8 C7 C6 115.9(9) . . ?
C9 C8 C7 120.9(9) . . ?
C10 C9 C8 119.4(9) . . ?
C11 C10 C9 120.4(9) . . ?
C10 C11 O4 124.3(8) . . ?
C10 C11 C12 121.9(9) . . ?
O4 C11 C12 113.8(7) . . ?
O3 C12 C7 123.1(8) . . ?
O3 C12 C11 118.5(8) . . ?
C7 C12 C11 118.4(8) . . ?
O5 C14 O6 122.4(8) . . ?
O5 C14 C15 118.9(7) . . ?
O6 C14 C15 118.3(7) . . ?
C14 C15 C17 112.1(7) . . ?
C14 C15 C16 107.9(8) . . ?
C17 C15 C16 109.4(8) . . ?
C14 C15 C18 109.0(7) . . ?
C17 C15 C18 108.5(8) . . ?
C16 C15 C18 110.0(7) . . ?
O9 C20 C21 124.8(9) . . ?
O9 C20 C25 115.2(8) . . ?
C21 C20 C25 120.0(10) . . ?
C20 C21 C22 118.5(11) . . ?
C23 C22 C21 121.9(11) . . ?
C22 C23 C24 122.1(12) . . ?
C25 C24 C23 119.1(10) . . ?
C25 C24 C26 123.4(10) . . ?
C23 C24 C26 117.5(10) . . ?
O8 C25 C24 120.1(10) . . ?
O8 C25 C20 121.6(9) . . ?
C24 C25 C20 118.3(9) . . ?
N2 C26 C24 126.3(10) . . ?
O10 C27 C28 112.4(7) . . ?
N3 C28 C27 111.3(7) . . ?
N3 C29 C30 108.9(6) . . ?
O11 C30 C29 109.7(6) . . ?
O12 C33 C34 125.0(8) . . ?
O12 C33 C38 115.1(7) . . ?
C34 C33 C38 119.9(8) . . ?
C35 C34 C33 120.6(8) . . ?
C34 C35 C36 121.0(9) . . ?
C35 C36 C37 119.6(9) . . ?
C38 C37 C36 120.4(8) . . ?
C38 C37 C39 120.5(7) . . ?
C36 C37 C39 119.1(8) . . ?
O13 C38 C37 123.0(7) . . ?
O13 C38 C33 118.6(7) . . ?
C37 C38 C33 118.4(7) . . ?
N4 C39 C37 123.2(7) . . ?
O15 C40 C41 108.4(8) . . ?
N5 C41 C40 112.4(8) . . ?
N5 C42 C43 112.9(9) . . ?
O16 C43 C42 110.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        76.46
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.159

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 476 102 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1007481'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H144 Mn3 N16 O34 Tb4'
_chemical_formula_weight         2914.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5662(5)
_cell_length_b                   16.2692(8)
_cell_length_c                   16.7860(7)
_cell_angle_alpha                65.082(4)
_cell_angle_beta                 70.517(4)
_cell_angle_gamma                67.353(4)
_cell_volume                     2811.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(4)
_cell_measurement_reflns_used    7208
_cell_measurement_theta_min      3.8730
_cell_measurement_theta_max      72.6810

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1463
_exptl_absorpt_coefficient_mu    15.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                          
CrysAlisPro, Agilent Technologies,                         
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) _exptl_special_details 
(compiled Feb  1 2013,16:14:44)                           ; 
Empirical absorption correction using spherical harmonics, ? 
 implemented in SCALE3 ABSPACK scaling algorithm.         ; 
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19493
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         73.28
_reflns_number_total             10966
_reflns_number_gt                8037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  1.000  0.000       468       151 ' '
_platon_squeeze_details
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+48.0137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10966
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.20290(5) 0.63166(4) 0.85855(3) 0.02857(14) Uani 1 1 d . . .
Tb2 Tb 0.31182(5) 0.76829(4) 0.63303(3) 0.03058(15) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.5000 1.0000 0.0320(4) Uani 1 2 d S . .
Mn2 Mn 0.09690(11) 0.68917(9) 0.67037(8) 0.0247(3) Uani 1 1 d . . .
O1 O 0.0665(7) 0.3762(5) 0.9596(4) 0.0430(17) Uani 1 1 d . . .
O2 O 0.1781(6) 0.5018(5) 0.9918(4) 0.0382(16) Uani 1 1 d . . .
O3 O 0.2630(5) 0.6211(4) 0.7139(4) 0.0279(13) Uani 1 1 d . . .
O4 O 0.2421(8) 0.5895(6) 1.0587(4) 0.052(2) Uani 1 1 d . . .
H4 H 0.2105 0.5539 1.0586 0.077 Uiso 1 1 calc R . .
O5 O 0.3417(5) 0.7172(4) 0.7822(4) 0.0310(14) Uani 1 1 d . . .
O6 O 0.4777(6) 0.8055(5) 0.6442(4) 0.0428(17) Uani 1 1 d . . .
O7 O 0.6019(7) 0.5019(6) 0.5719(6) 0.057(2) Uani 1 1 d . . .
O8 O 0.4588(6) 0.6736(6) 0.5686(5) 0.0499(19) Uani 1 1 d . . .
O9 O 0.3189(8) 0.9579(6) 0.4388(6) 0.063(2) Uani 1 1 d . . .
H9 H 0.2754 0.9769 0.4800 0.095 Uiso 1 1 calc R . .
O10 O 0.2771(7) 1.0362(5) 0.5563(5) 0.053(2) Uani 1 1 d . . .
O11 O 0.2211(6) 0.9110(4) 0.6555(4) 0.0348(14) Uani 1 1 d . . .
O12 O 0.1792(5) 0.7672(5) 0.5657(4) 0.0334(14) Uani 1 1 d . . .
O13 O 0.1098(5) 0.7565(4) 0.7418(4) 0.0256(12) Uani 1 1 d . . .
O14 O 0.0120(6) 0.6478(5) 0.4624(4) 0.0406(16) Uani 1 1 d . . .
O15 O 0.0761(5) 0.6306(5) 0.6034(4) 0.0307(13) Uani 1 1 d . . .
O16 O 0.0513(6) 0.5817(5) 0.8584(4) 0.0363(16) Uani 1 1 d . . .
O17 O 0.0515(6) 0.7131(5) 0.9423(4) 0.0347(14) Uani 1 1 d . . .
N1 N 0.3847(7) 0.4887(6) 0.8537(6) 0.042(2) Uani 1 1 d . . .
N2 N 0.2877(8) 0.6387(6) 0.9706(5) 0.040(2) Uani 1 1 d . . .
N3 N 0.3771(9) 0.8642(7) 0.4729(6) 0.051(2) Uani 1 1 d . . .
N4 N -0.0518(7) 0.8258(6) 0.6327(5) 0.0346(17) Uani 1 1 d . . .
N5 N 0.0195(7) 0.6030(6) 0.7802(5) 0.0309(17) Uani 1 1 d . . .
C1 C 0.0298(9) 0.3048(7) 0.9892(6) 0.038(2) Uani 1 1 d . . .
C2 C 0.0821(12) 0.2351(10) 0.9377(8) 0.062(4) Uani 1 1 d . . .
C3 C 0.0421(16) 0.2849(16) 0.8489(11) 0.105(7) Uani 1 1 d . . .
H3A H -0.0422 0.3013 0.8597 0.157 Uiso 1 1 calc R . .
H3B H 0.0764 0.2437 0.8139 0.157 Uiso 1 1 calc R . .
H3C H 0.0670 0.3413 0.8168 0.157 Uiso 1 1 calc R . .
C4 C 0.2155(13) 0.2070(10) 0.9199(10) 0.074(4) Uani 1 1 d . . .
H4A H 0.2419 0.2627 0.8876 0.112 Uiso 1 1 calc R . .
H4B H 0.2477 0.1658 0.8849 0.112 Uiso 1 1 calc R . .
H4C H 0.2413 0.1748 0.9759 0.112 Uiso 1 1 calc R . .
C5 C 0.037(2) 0.1480(14) 0.9881(13) 0.141(11) Uani 1 1 d . . .
H5A H 0.0625 0.1145 1.0443 0.212 Uiso 1 1 calc R . .
H5B H 0.0679 0.1074 0.9527 0.212 Uiso 1 1 calc R . .
H5C H -0.0474 0.1674 0.9991 0.212 Uiso 1 1 calc R . .
C6 C 0.2699(10) 0.4140(8) 1.0015(7) 0.049(3) Uani 1 1 d . . .
H6A H 0.2355 0.3618 1.0340 0.059 Uiso 1 1 calc R . .
H6B H 0.3216 0.4094 1.0359 0.059 Uiso 1 1 calc R . .
C7 C 0.3406(11) 0.4068(8) 0.9108(8) 0.054(3) Uani 1 1 d . . .
H7A H 0.4067 0.3501 0.9194 0.065 Uiso 1 1 calc R . .
H7B H 0.2915 0.4009 0.8806 0.065 Uiso 1 1 calc R . .
C8 C 0.4842(10) 0.4858(10) 0.8854(9) 0.061(3) Uani 1 1 d . . .
H8A H 0.4989 0.5465 0.8576 0.092 Uiso 1 1 calc R . .
H8B H 0.5536 0.4386 0.8696 0.092 Uiso 1 1 calc R . .
H8C H 0.4641 0.4704 0.9494 0.092 Uiso 1 1 calc R . .
C9 C 0.4313(10) 0.4894(8) 0.7597(7) 0.049(3) Uani 1 1 d . . .
H9A H 0.4739 0.4254 0.7597 0.059 Uiso 1 1 calc R . .
H9B H 0.4860 0.5274 0.7295 0.059 Uiso 1 1 calc R . .
C10 C 0.3320(10) 0.5296(7) 0.7093(7) 0.044(2) Uani 1 1 d . . .
H10A H 0.3647 0.5338 0.6471 0.053 Uiso 1 1 calc R . .
H10B H 0.2823 0.4876 0.7353 0.053 Uiso 1 1 calc R . .
C11 C 0.3395(9) 0.6950(8) 0.9668(7) 0.042(2) Uani 1 1 d . . .
H11 H 0.3369 0.7006 1.0204 0.050 Uiso 1 1 calc R . .
C12 C 0.4012(9) 0.7502(8) 0.8851(6) 0.039(2) Uani 1 1 d . . .
C13 C 0.4623(9) 0.8017(8) 0.8954(7) 0.044(2) Uani 1 1 d . . .
H13 H 0.4598 0.7983 0.9527 0.053 Uiso 1 1 calc R . .
C14 C 0.5248(10) 0.8562(9) 0.8225(8) 0.055(3) Uani 1 1 d . . .
H14 H 0.5634 0.8901 0.8301 0.066 Uiso 1 1 calc R . .
C15 C 0.5296(9) 0.8600(8) 0.7378(8) 0.049(3) Uani 1 1 d . . .
H15 H 0.5707 0.8977 0.6880 0.059 Uiso 1 1 calc R . .
C16 C 0.4740(8) 0.8083(8) 0.7260(6) 0.036(2) Uani 1 1 d . . .
C17 C 0.4032(8) 0.7560(7) 0.7999(6) 0.034(2) Uani 1 1 d . . .
C18 C 0.5721(11) 0.8344(11) 0.5717(8) 0.065(4) Uani 1 1 d . . .
H18A H 0.5826 0.8114 0.5247 0.097 Uiso 1 1 calc R . .
H18B H 0.6437 0.8089 0.5937 0.097 Uiso 1 1 calc R . .
H18C H 0.5526 0.9022 0.5487 0.097 Uiso 1 1 calc R . .
C19 C 0.6772(14) 0.4051(10) 0.5710(10) 0.074(4) Uani 1 1 d . . .
H19A H 0.6645 0.3926 0.5243 0.110 Uiso 1 1 calc R . .
H19B H 0.6567 0.3590 0.6279 0.110 Uiso 1 1 calc R . .
H19C H 0.7586 0.4015 0.5601 0.110 Uiso 1 1 calc R . .
C20 C 0.6124(9) 0.5739(8) 0.4941(7) 0.042(2) Uani 1 1 d . . .
C21 C 0.6961(12) 0.5658(11) 0.4168(9) 0.062(3) Uani 1 1 d . . .
H21 H 0.7527 0.5084 0.4173 0.075 Uiso 1 1 calc R . .
C22 C 0.6946(14) 0.6465(11) 0.3365(9) 0.074(5) Uani 1 1 d . . .
H22 H 0.7483 0.6406 0.2841 0.089 Uiso 1 1 calc R . .
C23 C 0.6183(13) 0.7287(11) 0.3362(9) 0.070(4) Uani 1 1 d . . .
H23 H 0.6195 0.7804 0.2834 0.084 Uiso 1 1 calc R . .
C24 C 0.5342(11) 0.7410(9) 0.4140(8) 0.053(3) Uani 1 1 d . . .
C25 C 0.5315(9) 0.6648(9) 0.4952(7) 0.045(3) Uani 1 1 d . . .
C26 C 0.4547(10) 0.8345(9) 0.4070(8) 0.053(3) Uani 1 1 d . . .
H26 H 0.4580 0.8793 0.3497 0.063 Uiso 1 1 calc R . .
C27 C 0.2352(9) 0.9917(6) 0.6343(6) 0.034(2) Uani 1 1 d . . .
C28 C 0.1827(9) 1.0410(7) 0.7041(7) 0.039(2) Uani 1 1 d . . .
C29 C 0.1849(11) 0.9701(8) 0.8002(7) 0.052(3) Uani 1 1 d . . .
H29A H 0.1382 1.0022 0.8425 0.079 Uiso 1 1 calc R . .
H29B H 0.2646 0.9428 0.8088 0.079 Uiso 1 1 calc R . .
H29C H 0.1533 0.9210 0.8091 0.079 Uiso 1 1 calc R . .
C30 C 0.2535(10) 1.1084(9) 0.6848(9) 0.055(3) Uani 1 1 d . . .
H30A H 0.2516 1.1535 0.6252 0.083 Uiso 1 1 calc R . .
H30B H 0.3337 1.0728 0.6895 0.083 Uiso 1 1 calc R . .
H30C H 0.2197 1.1412 0.7275 0.083 Uiso 1 1 calc R . .
C31 C 0.0547(9) 1.0985(8) 0.6961(8) 0.047(3) Uani 1 1 d . . .
H31A H 0.0532 1.1439 0.6367 0.071 Uiso 1 1 calc R . .
H31B H 0.0205 1.1308 0.7392 0.071 Uiso 1 1 calc R . .
H31C H 0.0104 1.0567 0.7074 0.071 Uiso 1 1 calc R . .
C32 C 0.1130(9) 0.8395(8) 0.5014(6) 0.040(2) Uani 1 1 d . . .
H32A H 0.1385 0.8241 0.4468 0.048 Uiso 1 1 calc R . .
H32B H 0.1286 0.8987 0.4870 0.048 Uiso 1 1 calc R . .
C33 C -0.0174(11) 0.8520(9) 0.5345(7) 0.053(3) Uani 1 1 d . . .
H33A H -0.0596 0.9175 0.5075 0.063 Uiso 1 1 calc R . .
H33B H -0.0398 0.8133 0.5157 0.063 Uiso 1 1 calc R . .
C34 C -0.1716(9) 0.8198(9) 0.6645(8) 0.054(3) Uani 1 1 d . . .
H34A H -0.1802 0.7771 0.6428 0.081 Uiso 1 1 calc R . .
H34B H -0.2248 0.8813 0.6429 0.081 Uiso 1 1 calc R . .
H34C H -0.1894 0.7969 0.7290 0.081 Uiso 1 1 calc R . .
C35 C -0.0333(10) 0.8893(8) 0.6660(7) 0.047(3) Uani 1 1 d . . .
H35A H -0.1064 0.9379 0.6749 0.057 Uiso 1 1 calc R . .
H35B H 0.0249 0.9201 0.6219 0.057 Uiso 1 1 calc R . .
C36 C 0.0080(7) 0.8340(6) 0.7525(6) 0.0300(19) Uani 1 1 d . . .
H36A H 0.0272 0.8746 0.7710 0.036 Uiso 1 1 calc R . .
H36B H -0.0544 0.8101 0.7987 0.036 Uiso 1 1 calc R . .
C37 C -0.0525(9) 0.5607(7) 0.7836(6) 0.037(2) Uani 1 1 d . . .
H37 H -0.0816 0.5206 0.8387 0.044 Uiso 1 1 calc R . .
C38 C -0.0884(9) 0.5742(7) 0.7047(6) 0.036(2) Uani 1 1 d . . .
C39 C -0.1902(10) 0.5512(9) 0.7156(7) 0.047(3) Uani 1 1 d . . .
H39 H -0.2325 0.5268 0.7729 0.057 Uiso 1 1 calc R . .
C40 C -0.2275(11) 0.5648(10) 0.6411(7) 0.059(3) Uani 1 1 d . . .
H40 H -0.2972 0.5525 0.6485 0.071 Uiso 1 1 calc R . .
C41 C -0.1619(10) 0.5967(8) 0.5554(7) 0.048(3) Uani 1 1 d . . .
H41 H -0.1868 0.6044 0.5058 0.057 Uiso 1 1 calc R . .
C42 C -0.0595(9) 0.6171(7) 0.5437(6) 0.036(2) Uani 1 1 d . . .
C43 C -0.0215(8) 0.6074(7) 0.6183(6) 0.0303(19) Uani 1 1 d . . .
C44 C -0.0146(11) 0.6477(8) 0.3854(6) 0.047(3) Uani 1 1 d . . .
H44A H 0.0424 0.6687 0.3328 0.071 Uiso 1 1 calc R . .
H44B H -0.0918 0.6895 0.3779 0.071 Uiso 1 1 calc R . .
H44C H -0.0120 0.5848 0.3941 0.071 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O17 2.279(7) . ?
Tb1 O16 2.342(6) . ?
Tb1 O5 2.345(5) . ?
Tb1 O3 2.350(6) . ?
Tb1 O2 2.371(6) . ?
Tb1 O13 2.383(6) . ?
Tb1 N2 2.510(8) . ?
Tb1 N1 2.565(8) . ?
Tb1 Mn2 3.4619(14) . ?
Tb1 Mn1 3.5508(5) . ?
Tb1 Tb2 3.5975(7) . ?
Tb2 O8 2.198(7) . ?
Tb2 O11 2.290(6) . ?
Tb2 O12 2.315(6) . ?
Tb2 O5 2.394(6) . ?
Tb2 O3 2.407(6) . ?
Tb2 O6 2.465(7) . ?
Tb2 N3 2.513(8) . ?
Tb2 O13 2.609(5) . ?
Tb2 Mn2 3.1958(13) . ?
Mn1 O1 2.166(7) 2_567 ?
Mn1 O1 2.166(7) . ?
Mn1 O16 2.192(6) 2_567 ?
Mn1 O16 2.192(6) . ?
Mn1 O2 2.207(6) 2_567 ?
Mn1 O2 2.207(6) . ?
Mn1 Tb1 3.5508(5) 2_567 ?
Mn2 O15 1.878(6) . ?
Mn2 O12 1.920(6) . ?
Mn2 N5 1.996(7) . ?
Mn2 O13 2.010(6) . ?
Mn2 O3 2.162(6) . ?
Mn2 N4 2.288(8) . ?
O1 C1 1.258(12) . ?
O2 C6 1.435(13) . ?
O3 C10 1.425(12) . ?
O4 N2 1.395(10) . ?
O5 C17 1.331(10) . ?
O6 C16 1.377(12) . ?
O6 C18 1.448(11) . ?
O7 C20 1.346(14) . ?
O7 C19 1.496(16) . ?
O8 C25 1.293(12) . ?
O9 N3 1.368(13) . ?
O10 C27 1.245(11) . ?
O11 C27 1.275(10) . ?
O12 C32 1.419(11) . ?
O13 C36 1.433(10) . ?
O14 C42 1.369(11) . ?
O14 C44 1.439(11) . ?
O15 C43 1.335(10) . ?
O16 N5 1.366(9) . ?
O17 C1 1.270(11) 2_567 ?
N1 C7 1.462(14) . ?
N1 C9 1.485(14) . ?
N1 C8 1.493(14) . ?
N2 C11 1.284(13) . ?
N3 C26 1.333(15) . ?
N4 C34 1.448(12) . ?
N4 C33 1.470(13) . ?
N4 C35 1.481(13) . ?
N5 C37 1.306(11) . ?
C1 O17 1.270(11) 2_567 ?
C1 C2 1.530(15) . ?
C2 C3 1.52(2) . ?
C2 C4 1.52(2) . ?
C2 C5 1.526(18) . ?
C6 C7 1.512(16) . ?
C9 C10 1.520(15) . ?
C11 C12 1.441(13) . ?
C12 C17 1.385(13) . ?
C12 C13 1.424(13) . ?
C13 C14 1.372(15) . ?
C14 C15 1.379(16) . ?
C15 C16 1.385(14) . ?
C16 C17 1.419(12) . ?
C20 C21 1.390(15) . ?
C20 C25 1.440(16) . ?
C21 C22 1.43(2) . ?
C22 C23 1.31(2) . ?
C23 C24 1.414(15) . ?
C24 C25 1.405(16) . ?
C24 C26 1.443(17) . ?
C27 C28 1.524(14) . ?
C28 C30 1.536(14) . ?
C28 C29 1.539(14) . ?
C28 C31 1.536(14) . ?
C32 C33 1.505(15) . ?
C35 C36 1.493(14) . ?
C37 C38 1.444(13) . ?
C38 C39 1.402(13) . ?
C38 C43 1.406(12) . ?
C39 C40 1.382(15) . ?
C40 C41 1.389(15) . ?
C41 C42 1.382(14) . ?
C42 C43 1.412(13) . ?

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
O17 Tb1 O16 81.4(2) . . ?
O17 Tb1 O5 108.2(2) . . ?
O16 Tb1 O5 150.2(2) . . ?
O17 Tb1 O3 140.4(2) . . ?
O16 Tb1 O3 79.9(2) . . ?
O5 Tb1 O3 75.1(2) . . ?
O17 Tb1 O2 81.9(2) . . ?
O16 Tb1 O2 71.4(2) . . ?
O5 Tb1 O2 136.8(2) . . ?
O3 Tb1 O2 123.6(2) . . ?
O17 Tb1 O13 80.6(2) . . ?
O16 Tb1 O13 75.8(2) . . ?
O5 Tb1 O13 78.1(2) . . ?
O3 Tb1 O13 61.1(2) . . ?
O2 Tb1 O13 144.7(2) . . ?
O17 Tb1 N2 73.2(3) . . ?
O16 Tb1 N2 138.2(2) . . ?
O5 Tb1 N2 70.8(2) . . ?
O3 Tb1 N2 139.1(2) . . ?
O2 Tb1 N2 72.5(2) . . ?
O13 Tb1 N2 129.9(2) . . ?
O17 Tb1 N1 148.3(3) . . ?
O16 Tb1 N1 103.4(3) . . ?
O5 Tb1 N1 83.3(3) . . ?
O3 Tb1 N1 70.5(2) . . ?
O2 Tb1 N1 70.5(3) . . ?
O13 Tb1 N1 131.0(2) . . ?
N2 Tb1 N1 83.6(3) . . ?
O17 Tb1 Mn2 103.62(16) . . ?
O16 Tb1 Mn2 55.41(14) . . ?
O5 Tb1 Mn2 94.81(15) . . ?
O3 Tb1 Mn2 37.94(14) . . ?
O2 Tb1 Mn2 124.32(16) . . ?
O13 Tb1 Mn2 34.34(14) . . ?
N2 Tb1 Mn2 162.76(19) . . ?
N1 Tb1 Mn2 104.7(2) . . ?
O17 Tb1 Mn1 68.43(15) . . ?
O16 Tb1 Mn1 36.98(14) . . ?
O5 Tb1 Mn1 172.64(15) . . ?
O3 Tb1 Mn1 111.77(14) . . ?
O2 Tb1 Mn1 37.51(16) . . ?
O13 Tb1 Mn1 107.24(13) . . ?
N2 Tb1 Mn1 101.82(17) . . ?
N1 Tb1 Mn1 96.37(19) . . ?
Mn2 Tb1 Mn1 92.38(2) . . ?
O17 Tb1 Tb2 116.53(15) . . ?
O16 Tb1 Tb2 109.17(14) . . ?
O5 Tb1 Tb2 41.12(15) . . ?
O3 Tb1 Tb2 41.45(14) . . ?
O2 Tb1 Tb2 161.52(18) . . ?
O13 Tb1 Tb2 46.44(13) . . ?
N2 Tb1 Tb2 111.74(17) . . ?
N1 Tb1 Tb2 91.83(19) . . ?
Mn2 Tb1 Tb2 53.79(2) . . ?
Mn1 Tb1 Tb2 146.143(18) . . ?
O8 Tb2 O11 151.4(3) . . ?
O8 Tb2 O12 92.3(3) . . ?
O11 Tb2 O12 100.2(2) . . ?
O8 Tb2 O5 105.3(3) . . ?
O11 Tb2 O5 82.7(2) . . ?
O12 Tb2 O5 137.23(19) . . ?
O8 Tb2 O3 78.9(2) . . ?
O11 Tb2 O3 129.3(2) . . ?
O12 Tb2 O3 72.5(2) . . ?
O5 Tb2 O3 73.2(2) . . ?
O8 Tb2 O6 80.7(3) . . ?
O11 Tb2 O6 78.1(2) . . ?
O12 Tb2 O6 157.8(2) . . ?
O5 Tb2 O6 64.9(2) . . ?
O3 Tb2 O6 125.9(2) . . ?
O8 Tb2 N3 71.8(3) . . ?
O11 Tb2 N3 85.4(3) . . ?
O12 Tb2 N3 79.1(3) . . ?
O5 Tb2 N3 143.2(2) . . ?
O3 Tb2 N3 137.9(3) . . ?
O6 Tb2 N3 78.7(3) . . ?
O8 Tb2 O13 135.0(2) . . ?
O11 Tb2 O13 73.5(2) . . ?
O12 Tb2 O13 67.29(19) . . ?
O5 Tb2 O13 72.96(19) . . ?
O3 Tb2 O13 57.13(18) . . ?
O6 Tb2 O13 131.4(2) . . ?
N3 Tb2 O13 135.6(3) . . ?
O8 Tb2 Mn2 102.0(2) . . ?
O11 Tb2 Mn2 103.36(16) . . ?
O12 Tb2 Mn2 36.56(14) . . ?
O5 Tb2 Mn2 100.93(13) . . ?
O3 Tb2 Mn2 42.56(14) . . ?
O6 Tb2 Mn2 165.59(16) . . ?
N3 Tb2 Mn2 115.6(2) . . ?
O13 Tb2 Mn2 38.88(13) . . ?
O8 Tb2 Tb1 109.1(2) . . ?
O11 Tb2 Tb1 94.75(15) . . ?
O12 Tb2 Tb1 97.46(14) . . ?
O5 Tb2 Tb1 40.10(13) . . ?
O3 Tb2 Tb1 40.27(14) . . ?
O6 Tb2 Tb1 104.73(16) . . ?
N3 Tb2 Tb1 176.5(2) . . ?
O13 Tb2 Tb1 41.45(12) . . ?
Mn2 Tb2 Tb1 60.94(3) . . ?
O1 Mn1 O1 180.0(3) 2_567 . ?
O1 Mn1 O16 87.2(3) 2_567 2_567 ?
O1 Mn1 O16 92.8(3) . 2_567 ?
O1 Mn1 O16 92.8(3) 2_567 . ?
O1 Mn1 O16 87.2(3) . . ?
O16 Mn1 O16 180.000(1) 2_567 . ?
O1 Mn1 O2 93.1(3) 2_567 2_567 ?
O1 Mn1 O2 86.9(3) . 2_567 ?
O16 Mn1 O2 77.4(2) 2_567 2_567 ?
O16 Mn1 O2 102.6(2) . 2_567 ?
O1 Mn1 O2 86.9(3) 2_567 . ?
O1 Mn1 O2 93.1(3) . . ?
O16 Mn1 O2 102.6(2) 2_567 . ?
O16 Mn1 O2 77.4(2) . . ?
O2 Mn1 O2 180.0(4) 2_567 . ?
O1 Mn1 Tb1 102.73(17) 2_567 2_567 ?
O1 Mn1 Tb1 77.27(17) . 2_567 ?
O16 Mn1 Tb1 39.99(16) 2_567 2_567 ?
O16 Mn1 Tb1 140.01(16) . 2_567 ?
O2 Mn1 Tb1 40.83(16) 2_567 2_567 ?
O2 Mn1 Tb1 139.17(16) . 2_567 ?
O1 Mn1 Tb1 77.27(17) 2_567 . ?
O1 Mn1 Tb1 102.73(17) . . ?
O16 Mn1 Tb1 140.01(16) 2_567 . ?
O16 Mn1 Tb1 39.99(16) . . ?
O2 Mn1 Tb1 139.17(16) 2_567 . ?
O2 Mn1 Tb1 40.83(16) . . ?
Tb1 Mn1 Tb1 180.0 2_567 . ?
O15 Mn2 O12 92.2(3) . . ?
O15 Mn2 N5 87.8(3) . . ?
O12 Mn2 N5 177.0(3) . . ?
O15 Mn2 O13 176.8(3) . . ?
O12 Mn2 O13 88.3(3) . . ?
N5 Mn2 O13 91.8(3) . . ?
O15 Mn2 O3 112.9(3) . . ?
O12 Mn2 O3 86.1(2) . . ?
N5 Mn2 O3 91.2(3) . . ?
O13 Mn2 O3 70.3(2) . . ?
O15 Mn2 N4 96.7(3) . . ?
O12 Mn2 N4 78.6(3) . . ?
N5 Mn2 N4 104.3(3) . . ?
O13 Mn2 N4 80.3(3) . . ?
O3 Mn2 N4 147.2(3) . . ?
O15 Mn2 Tb2 127.61(18) . . ?
O12 Mn2 Tb2 45.89(19) . . ?
N5 Mn2 Tb2 132.3(2) . . ?
O13 Mn2 Tb2 54.57(16) . . ?
O3 Mn2 Tb2 48.84(15) . . ?
N4 Mn2 Tb2 101.9(2) . . ?
O15 Mn2 Tb1 140.3(2) . . ?
O12 Mn2 Tb1 111.11(19) . . ?
N5 Mn2 Tb1 67.3(2) . . ?
O13 Mn2 Tb1 41.98(16) . . ?
O3 Mn2 Tb1 41.93(15) . . ?
N4 Mn2 Tb1 118.6(2) . . ?
Tb2 Mn2 Tb1 65.27(3) . . ?
C1 O1 Mn1 130.0(6) . . ?
C6 O2 Mn1 117.3(6) . . ?
C6 O2 Tb1 118.2(6) . . ?
Mn1 O2 Tb1 101.7(3) . . ?
C10 O3 Mn2 120.6(6) . . ?
C10 O3 Tb1 115.0(6) . . ?
Mn2 O3 Tb1 100.1(2) . . ?
C10 O3 Tb2 128.1(5) . . ?
Mn2 O3 Tb2 88.6(2) . . ?
Tb1 O3 Tb2 98.3(2) . . ?
C17 O5 Tb1 139.1(6) . . ?
C17 O5 Tb2 120.1(5) . . ?
Tb1 O5 Tb2 98.8(2) . . ?
C16 O6 C18 116.2(8) . . ?
C16 O6 Tb2 116.6(5) . . ?
C18 O6 Tb2 126.8(6) . . ?
C20 O7 C19 116.7(9) . . ?
C25 O8 Tb2 146.6(8) . . ?
C27 O11 Tb2 142.4(6) . . ?
C32 O12 Mn2 117.5(5) . . ?
C32 O12 Tb2 131.9(6) . . ?
Mn2 O12 Tb2 97.6(3) . . ?
C36 O13 Mn2 113.4(5) . . ?
C36 O13 Tb1 126.2(5) . . ?
Mn2 O13 Tb1 103.7(2) . . ?
C36 O13 Tb2 126.4(5) . . ?
Mn2 O13 Tb2 86.54(19) . . ?
Tb1 O13 Tb2 92.11(19) . . ?
C42 O14 C44 117.0(8) . . ?
C43 O15 Mn2 124.0(5) . . ?
N5 O16 Mn1 136.1(5) . . ?
N5 O16 Tb1 120.8(4) . . ?
Mn1 O16 Tb1 103.0(2) . . ?
C1 O17 Tb1 137.3(6) 2_567 . ?
C7 N1 C9 111.3(9) . . ?
C7 N1 C8 110.6(9) . . ?
C9 N1 C8 106.6(9) . . ?
C7 N1 Tb1 104.4(7) . . ?
C9 N1 Tb1 109.2(6) . . ?
C8 N1 Tb1 114.9(7) . . ?
C11 N2 O4 112.2(8) . . ?
C11 N2 Tb1 132.8(6) . . ?
O4 N2 Tb1 112.3(5) . . ?
C26 N3 O9 109.9(9) . . ?
C26 N3 Tb2 128.7(8) . . ?
O9 N3 Tb2 120.7(7) . . ?
C34 N4 C33 111.1(9) . . ?
C34 N4 C35 111.6(9) . . ?
C33 N4 C35 112.5(8) . . ?
C34 N4 Mn2 117.9(6) . . ?
C33 N4 Mn2 99.0(7) . . ?
C35 N4 Mn2 103.9(6) . . ?
C37 N5 O16 117.0(7) . . ?
C37 N5 Mn2 126.6(6) . . ?
O16 N5 Mn2 116.3(5) . . ?
O1 C1 O17 125.2(9) . 2_567 ?
O1 C1 C2 118.6(8) . . ?
O17 C1 C2 116.2(9) 2_567 . ?
C3 C2 C4 109.1(11) . . ?
C3 C2 C5 107.9(15) . . ?
C4 C2 C5 110.9(15) . . ?
C3 C2 C1 107.5(12) . . ?
C4 C2 C1 109.9(11) . . ?
C5 C2 C1 111.4(9) . . ?
O2 C6 C7 110.9(9) . . ?
N1 C7 C6 112.7(10) . . ?
N1 C9 C10 110.9(9) . . ?
O3 C10 C9 110.5(9) . . ?
N2 C11 C12 124.4(9) . . ?
C17 C12 C13 119.6(9) . . ?
C17 C12 C11 124.4(9) . . ?
C13 C12 C11 116.0(9) . . ?
C14 C13 C12 121.3(10) . . ?
C13 C14 C15 119.1(10) . . ?
C16 C15 C14 120.8(10) . . ?
O6 C16 C15 124.6(9) . . ?
O6 C16 C17 114.5(8) . . ?
C15 C16 C17 120.9(9) . . ?
O5 C17 C12 124.6(8) . . ?
O5 C17 C16 117.4(8) . . ?
C12 C17 C16 118.0(8) . . ?
O7 C20 C21 124.7(11) . . ?
O7 C20 C25 115.3(9) . . ?
C21 C20 C25 120.0(11) . . ?
C20 C21 C22 119.5(13) . . ?
C23 C22 C21 120.7(11) . . ?
C22 C23 C24 121.7(14) . . ?
C25 C24 C23 120.5(12) . . ?
C25 C24 C26 122.0(10) . . ?
C23 C24 C26 117.5(12) . . ?
O8 C25 C24 122.5(11) . . ?
O8 C25 C20 120.1(10) . . ?
C24 C25 C20 117.4(10) . . ?
N3 C26 C24 127.7(11) . . ?
O10 C27 O11 122.5(9) . . ?
O10 C27 C28 118.8(8) . . ?
O11 C27 C28 118.1(8) . . ?
C27 C28 C30 108.9(8) . . ?
C27 C28 C29 112.0(8) . . ?
C30 C28 C29 109.0(10) . . ?
C27 C28 C31 108.3(9) . . ?
C30 C28 C31 109.3(9) . . ?
C29 C28 C31 109.3(9) . . ?
O12 C32 C33 112.4(8) . . ?
N4 C33 C32 112.1(9) . . ?
N4 C35 C36 110.0(8) . . ?
O13 C36 C35 109.9(7) . . ?
N5 C37 C38 122.2(8) . . ?
C39 C38 C43 120.1(9) . . ?
C39 C38 C37 118.8(8) . . ?
C43 C38 C37 121.1(8) . . ?
C40 C39 C38 119.9(9) . . ?
C39 C40 C41 120.5(10) . . ?
C42 C41 C40 120.1(10) . . ?
O14 C42 C41 124.6(9) . . ?
O14 C42 C43 114.9(8) . . ?
C41 C42 C43 120.6(9) . . ?
O15 C43 C38 123.1(8) . . ?
O15 C43 C42 118.3(8) . . ?
C38 C43 C42 118.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        73.28
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.162

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 468 151 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1017149'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H135 Mn3 N13 O34 Y4'
_chemical_formula_weight         2511.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5114(5)
_cell_length_b                   16.2168(9)
_cell_length_c                   16.7501(9)
_cell_angle_alpha                65.226(5)
_cell_angle_beta                 70.403(4)
_cell_angle_gamma                67.618(4)
_cell_volume                     2790.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(0)
_cell_measurement_reflns_used    8280
_cell_measurement_theta_min      3.9800
_cell_measurement_theta_max      72.7710

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1329
_exptl_absorpt_coefficient_mu    6.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(0)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19776
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         73.32
_reflns_number_total             10858
_reflns_number_gt                9060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.500  0.500       452        61 ' '
_platon_squeeze_details 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0769P)²+3.5459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10858
_refine_ls_number_parameters     641
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.079
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.20359(3) 0.13166(2) 0.35830(2) 0.02796(11) Uani 1 1 d . . .
Y2 Y 0.31104(3) 0.26904(3) 0.13347(2) 0.03047(11) Uani 1 1 d . . .
Mn1 Mn 0.09700(5) 0.18980(4) 0.17072(4) 0.02485(14) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.0000 0.5000 0.0328(2) Uani 1 2 d S . .
O1 O 0.0664(3) -0.1261(3) 0.4617(2) 0.0456(8) Uani 1 1 d . . .
O2 O 0.0536(3) 0.2130(2) 0.44141(19) 0.0333(6) Uani 1 1 d . . .
O3 O 0.2409(3) 0.0895(3) 0.5591(2) 0.0484(9) Uani 1 1 d . . .
H3 H 0.2014 0.0595 0.5585 0.073 Uiso 1 1 calc R . .
O4 O 0.3399(2) 0.2176(2) 0.28176(19) 0.0316(6) Uani 1 1 d . . .
O5 O 0.4750(3) 0.3078(2) 0.1428(2) 0.0385(7) Uani 1 1 d . . .
O6 O 0.2227(3) 0.4096(2) 0.1558(2) 0.0378(7) Uani 1 1 d . . .
O7 O 0.2740(4) 0.5375(3) 0.0566(2) 0.0530(9) Uani 1 1 d . . .
O8 O 0.3158(4) 0.4599(3) -0.0618(3) 0.0547(9) Uani 1 1 d . . .
H8 H 0.2970 0.4849 -0.0236 0.082 Uiso 1 1 calc R . .
O9 O 0.4590(3) 0.1751(3) 0.0696(3) 0.0487(8) Uani 1 1 d . . .
O10 O 0.6019(3) 0.0028(3) 0.0723(3) 0.0541(9) Uani 1 1 d U . .
O11 O 0.0131(3) 0.1492(2) -0.0393(2) 0.0396(7) Uani 1 1 d . . .
O12 O 0.0776(3) 0.1317(2) 0.10255(19) 0.0308(6) Uani 1 1 d . . .
O13 O 0.0556(3) 0.0790(2) 0.35824(19) 0.0348(7) Uani 1 1 d . . .
O14 O 0.1093(2) 0.25598(19) 0.24325(18) 0.0272(5) Uani 1 1 d . . .
O15 O 0.2644(2) 0.12292(19) 0.21351(19) 0.0299(6) Uani 1 1 d . . .
O16 O 0.1787(3) 0.0021(2) 0.4908(2) 0.0380(7) Uani 1 1 d . . .
O17 O 0.1782(3) 0.2698(2) 0.06644(18) 0.0315(6) Uani 1 1 d . . .
N1 N 0.2863(4) 0.1402(3) 0.4706(2) 0.0386(9) Uani 1 1 d . . .
N2 N 0.3758(4) 0.3651(3) -0.0277(3) 0.0472(10) Uani 1 1 d . . .
N3 N 0.0224(3) 0.1007(3) 0.2804(2) 0.0317(7) Uani 1 1 d . . .
N4 N -0.0523(3) 0.3249(3) 0.1344(2) 0.0344(8) Uani 1 1 d . . .
N5 N 0.3858(4) -0.0090(3) 0.3534(3) 0.0437(9) Uani 1 1 d . . .
C1 C 0.0279(5) -0.1966(4) 0.4910(4) 0.0525(10) Uani 1 1 d U . .
C2 C 0.0829(6) -0.2666(5) 0.4399(4) 0.0609(10) Uani 1 1 d U . .
C3 C 0.0420(8) -0.3554(5) 0.4918(5) 0.0845(16) Uani 1 1 d U . .
H3A H 0.0820 -0.3939 0.5408 0.127 Uiso 1 1 calc R . .
H3B H 0.0599 -0.3904 0.4526 0.127 Uiso 1 1 calc R . .
H3C H -0.0417 -0.3381 0.5149 0.127 Uiso 1 1 calc R . .
C4 C 0.2146(6) -0.2925(5) 0.4220(5) 0.0708(13) Uani 1 1 d U . .
H4A H 0.2405 -0.2368 0.3855 0.106 Uiso 1 1 calc R . .
H4B H 0.2480 -0.3377 0.3911 0.106 Uiso 1 1 calc R . .
H4C H 0.2400 -0.3195 0.4780 0.106 Uiso 1 1 calc R . .
C5 C 0.0423(7) -0.2170(6) 0.3510(5) 0.0781(14) Uani 1 1 d U . .
H5A H -0.0419 -0.2043 0.3622 0.117 Uiso 1 1 calc R . .
H5B H 0.0800 -0.2568 0.3144 0.117 Uiso 1 1 calc R . .
H5C H 0.0631 -0.1585 0.3202 0.117 Uiso 1 1 calc R . .
C6 C 0.3375(4) 0.1960(3) 0.4677(3) 0.0400(10) Uani 1 1 d . . .
H6 H 0.3359 0.2004 0.5217 0.048 Uiso 1 1 calc R . .
C7 C 0.3986(4) 0.2535(3) 0.3849(3) 0.0385(10) Uani 1 1 d . . .
C8 C 0.4603(5) 0.3043(4) 0.3945(4) 0.0458(11) Uani 1 1 d . . .
H8A H 0.4593 0.3003 0.4518 0.055 Uiso 1 1 calc R . .
C9 C 0.5226(5) 0.3603(4) 0.3199(4) 0.0506(13) Uani 1 1 d . . .
H9 H 0.5605 0.3954 0.3271 0.061 Uiso 1 1 calc R . .
C10 C 0.5281(4) 0.3636(4) 0.2349(4) 0.0466(12) Uani 1 1 d . . .
H10 H 0.5701 0.4006 0.1846 0.056 Uiso 1 1 calc R . .
C11 C 0.4707(4) 0.3115(3) 0.2252(3) 0.0375(10) Uani 1 1 d . . .
C12 C 0.4010(4) 0.2582(3) 0.2986(3) 0.0361(9) Uani 1 1 d . . .
C13 C 0.5709(5) 0.3350(5) 0.0706(4) 0.0590(15) Uani 1 1 d . . .
H13A H 0.5776 0.3154 0.0221 0.089 Uiso 1 1 calc R . .
H13B H 0.6434 0.3052 0.0919 0.089 Uiso 1 1 calc R . .
H13C H 0.5557 0.4025 0.0499 0.089 Uiso 1 1 calc R . .
C14 C 0.2307(4) 0.4924(3) 0.1343(3) 0.0358(9) Uani 1 1 d . . .
C15 C 0.1807(4) 0.5408(3) 0.2053(3) 0.0405(10) Uani 1 1 d . . .
C16 C 0.0516(4) 0.5960(4) 0.1979(4) 0.0453(11) Uani 1 1 d . . .
H16A H 0.0497 0.6436 0.1395 0.068 Uiso 1 1 calc R . .
H16B H 0.0149 0.6255 0.2433 0.068 Uiso 1 1 calc R . .
H16C H 0.0097 0.5532 0.2062 0.068 Uiso 1 1 calc R . .
C17 C 0.2508(5) 0.6094(4) 0.1851(4) 0.0519(13) Uani 1 1 d . . .
H17A H 0.3317 0.5747 0.1884 0.078 Uiso 1 1 calc R . .
H17B H 0.2174 0.6416 0.2285 0.078 Uiso 1 1 calc R . .
H17C H 0.2473 0.6549 0.1259 0.078 Uiso 1 1 calc R . .
C18 C 0.1838(5) 0.4701(4) 0.3005(3) 0.0485(12) Uani 1 1 d . . .
H18A H 0.1507 0.4213 0.3100 0.073 Uiso 1 1 calc R . .
H18B H 0.1386 0.5022 0.3434 0.073 Uiso 1 1 calc R . .
H18C H 0.2642 0.4423 0.3081 0.073 Uiso 1 1 calc R . .
C19 C 0.4510(5) 0.3361(4) -0.0929(4) 0.0499(12) Uani 1 1 d . . .
H19 H 0.4533 0.3808 -0.1503 0.060 Uiso 1 1 calc R . .
C20 C 0.5313(5) 0.2424(4) -0.0864(4) 0.0528(13) Uani 1 1 d . . .
C21 C 0.6132(6) 0.2306(5) -0.1652(4) 0.0642(17) Uani 1 1 d . . .
H21 H 0.6132 0.2818 -0.2185 0.077 Uiso 1 1 calc R . .
C22 C 0.6904(7) 0.1473(5) -0.1642(5) 0.074(2) Uani 1 1 d . . .
H22 H 0.7435 0.1407 -0.2170 0.089 Uiso 1 1 calc R . .
C23 C 0.6931(5) 0.0676(5) -0.0834(5) 0.0599(15) Uani 1 1 d . . .
H23 H 0.7504 0.0106 -0.0835 0.072 Uiso 1 1 calc R . .
C24 C 0.6121(4) 0.0739(4) -0.0054(3) 0.0421(10) Uani 1 1 d . . .
C25 C 0.5303(4) 0.1662(4) -0.0045(4) 0.0454(11) Uani 1 1 d . . .
C26 C 0.6728(7) -0.0909(5) 0.0713(5) 0.0708(17) Uani 1 1 d U . .
H26A H 0.6590 -0.1032 0.0248 0.106 Uiso 1 1 calc R . .
H26B H 0.6517 -0.1367 0.1284 0.106 Uiso 1 1 calc R . .
H26C H 0.7549 -0.0952 0.0599 0.106 Uiso 1 1 calc R . .
C27 C -0.0123(5) 0.1485(4) -0.1162(3) 0.0469(12) Uani 1 1 d . . .
H27A H 0.0475 0.1666 -0.1682 0.070 Uiso 1 1 calc R . .
H27B H -0.0880 0.1923 -0.1257 0.070 Uiso 1 1 calc R . .
H27C H -0.0134 0.0860 -0.1062 0.070 Uiso 1 1 calc R . .
C28 C -0.0575(4) 0.1174(3) 0.0422(3) 0.0361(9) Uani 1 1 d . . .
C29 C -0.1604(5) 0.0971(4) 0.0543(3) 0.0470(12) Uani 1 1 d . . .
H29 H -0.1865 0.1060 0.0046 0.056 Uiso 1 1 calc R . .
C30 C -0.2257(5) 0.0631(5) 0.1412(4) 0.0556(14) Uani 1 1 d . . .
H30 H -0.2948 0.0492 0.1489 0.067 Uiso 1 1 calc R . .
C31 C -0.1889(5) 0.0502(4) 0.2150(3) 0.0504(13) Uani 1 1 d . . .
H31 H -0.2321 0.0264 0.2724 0.060 Uiso 1 1 calc R . .
C32 C -0.0859(4) 0.0728(3) 0.2040(3) 0.0374(10) Uani 1 1 d . . .
C33 C -0.0194(4) 0.1074(3) 0.1176(3) 0.0309(8) Uani 1 1 d . . .
C34 C -0.0496(4) 0.0598(3) 0.2832(3) 0.0371(10) Uani 1 1 d . . .
H34 H -0.0797 0.0200 0.3384 0.045 Uiso 1 1 calc R . .
C35 C 0.0071(4) 0.3324(3) 0.2550(3) 0.0328(8) Uani 1 1 d . . .
H35A H 0.0260 0.3728 0.2745 0.039 Uiso 1 1 calc R . .
H35B H -0.0553 0.3077 0.3010 0.039 Uiso 1 1 calc R . .
C36 C -0.0344(5) 0.3891(4) 0.1677(3) 0.0441(11) Uani 1 1 d . . .
H36A H -0.1079 0.4373 0.1771 0.053 Uiso 1 1 calc R . .
H36B H 0.0240 0.4202 0.1236 0.053 Uiso 1 1 calc R . .
C37 C -0.0183(5) 0.3525(4) 0.0350(3) 0.0485(12) Uani 1 1 d . . .
H37A H -0.0614 0.4178 0.0086 0.058 Uiso 1 1 calc R . .
H37B H -0.0401 0.3134 0.0157 0.058 Uiso 1 1 calc R . .
C38 C 0.1114(4) 0.3416(3) 0.0020(3) 0.0393(10) Uani 1 1 d . . .
H38A H 0.1378 0.3261 -0.0528 0.047 Uiso 1 1 calc R . .
H38B H 0.1260 0.4014 -0.0124 0.047 Uiso 1 1 calc R . .
C39 C -0.1728(4) 0.3177(4) 0.1669(4) 0.0512(13) Uani 1 1 d . . .
H39A H -0.1806 0.2740 0.1458 0.077 Uiso 1 1 calc R . .
H39B H -0.2265 0.3788 0.1449 0.077 Uiso 1 1 calc R . .
H39C H -0.1908 0.2955 0.2314 0.077 Uiso 1 1 calc R . .
C40 C 0.3342(4) 0.0306(3) 0.2082(3) 0.0394(10) Uani 1 1 d . . .
H40A H 0.3676 0.0348 0.1458 0.047 Uiso 1 1 calc R . .
H40B H 0.2846 -0.0119 0.2342 0.047 Uiso 1 1 calc R . .
C41 C 0.4312(5) -0.0071(4) 0.2583(4) 0.0494(12) Uani 1 1 d . . .
H41A H 0.4753 -0.0707 0.2576 0.059 Uiso 1 1 calc R . .
H41B H 0.4851 0.0320 0.2278 0.059 Uiso 1 1 calc R . .
C42 C 0.4837(5) -0.0122(4) 0.3861(5) 0.0572(14) Uani 1 1 d . . .
H42A H 0.5037 0.0467 0.3549 0.086 Uiso 1 1 calc R . .
H42B H 0.5513 -0.0631 0.3752 0.086 Uiso 1 1 calc R . .
H42C H 0.4596 -0.0221 0.4494 0.086 Uiso 1 1 calc R . .
C43 C 0.3411(5) -0.0925(4) 0.4102(4) 0.0517(13) Uani 1 1 d . . .
H43A H 0.4074 -0.1490 0.4187 0.062 Uiso 1 1 calc R . .
H43B H 0.2924 -0.0984 0.3795 0.062 Uiso 1 1 calc R . .
C44 C 0.2694(5) -0.0852(4) 0.5007(4) 0.0502(13) Uani 1 1 d . . .
H44A H 0.2342 -0.1373 0.5331 0.060 Uiso 1 1 calc R . .
H44B H 0.3209 -0.0898 0.5356 0.060 Uiso 1 1 calc R . .


_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 O2 2.259(3) . ?
Y1 O4 2.311(3) . ?
Y1 O13 2.316(3) . ?
Y1 O15 2.334(3) . ?
Y1 O16 2.358(3) . ?
Y1 O14 2.373(3) . ?
Y1 N1 2.502(4) . ?
Y1 N5 2.545(4) . ?
Y1 Mn1 3.4512(7) . ?
Y1 Mn2 3.5383(4) . ?
Y1 Y2 3.5787(5) . ?
Y2 O9 2.187(3) . ?
Y2 O6 2.253(3) . ?
Y2 O17 2.290(3) . ?
Y2 O15 2.371(3) . ?
Y2 O4 2.373(3) . ?
Y2 O5 2.431(3) . ?
Y2 N2 2.518(4) . ?
Y2 O14 2.601(3) . ?
Y2 Mn1 3.1685(7) . ?
Mn1 O12 1.874(3) . ?
Mn1 O17 1.919(3) . ?
Mn1 N3 1.997(3) . ?
Mn1 O14 1.999(3) . ?
Mn1 O15 2.168(3) . ?
Mn1 N4 2.278(4) . ?
Mn2 O1 2.175(3) 2_556 ?
Mn2 O1 2.175(3) . ?
Mn2 O13 2.188(3) . ?
Mn2 O13 2.188(3) 2_556 ?
Mn2 O16 2.201(3) 2_556 ?
Mn2 O16 2.201(3) . ?
Mn2 Y1 3.5383(4) 2_556 ?
O1 C1 1.254(6) . ?
O2 C1 1.254(6) 2_556 ?
O3 N1 1.402(5) . ?
O4 C12 1.334(5) . ?
O5 C11 1.389(6) . ?
O5 C13 1.442(5) . ?
O6 C14 1.270(5) . ?
O7 C14 1.247(6) . ?
O8 N2 1.389(6) . ?
O9 C25 1.290(6) . ?
O10 C24 1.335(7) . ?
O10 C26 1.443(8) . ?
O11 C28 1.363(5) . ?
O11 C27 1.433(5) . ?
O12 C33 1.329(5) . ?
O13 N3 1.366(4) . ?
O14 C35 1.427(5) . ?
O15 C40 1.441(5) . ?
O16 C44 1.424(6) . ?
O17 C38 1.425(5) . ?
N1 C6 1.271(6) . ?
N2 C19 1.306(7) . ?
N3 C34 1.286(5) . ?
N4 C39 1.453(6) . ?
N4 C36 1.482(6) . ?
N4 C37 1.483(6) . ?
N5 C43 1.480(7) . ?
N5 C42 1.477(7) . ?
N5 C41 1.492(7) . ?
C1 O2 1.254(6) 2_556 ?
C1 C2 1.524(8) . ?
C2 C4 1.493(10) . ?
C2 C3 1.518(9) . ?
C2 C5 1.522(10) . ?
C6 C7 1.459(6) . ?
C7 C12 1.405(7) . ?
C7 C8 1.407(6) . ?
C8 C9 1.390(8) . ?
C9 C10 1.381(8) . ?
C10 C11 1.383(6) . ?
C11 C12 1.408(6) . ?
C14 C15 1.528(7) . ?
C15 C18 1.528(7) . ?
C15 C17 1.532(7) . ?
C15 C16 1.538(7) . ?
C19 C20 1.449(8) . ?
C20 C25 1.410(8) . ?
C20 C21 1.409(8) . ?
C21 C22 1.325(10) . ?
C22 C23 1.427(10) . ?
C23 C24 1.375(8) . ?
C24 C25 1.459(7) . ?
C28 C29 1.378(7) . ?
C28 C33 1.422(6) . ?
C29 C30 1.402(8) . ?
C30 C31 1.368(7) . ?
C31 C32 1.404(6) . ?
C32 C33 1.404(6) . ?
C32 C34 1.452(6) . ?
C35 C36 1.507(6) . ?
C37 C38 1.494(7) . ?
C40 C41 1.496(7) . ?
C43 C44 1.509(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O4 107.59(11) . . ?
O2 Y1 O13 82.70(11) . . ?
O4 Y1 O13 149.89(10) . . ?
O2 Y1 O15 140.16(10) . . ?
O4 Y1 O15 74.24(10) . . ?
O13 Y1 O15 79.97(10) . . ?
O2 Y1 O16 82.39(11) . . ?
O4 Y1 O16 137.31(10) . . ?
O13 Y1 O16 70.98(10) . . ?
O15 Y1 O16 124.14(11) . . ?
O2 Y1 O14 79.99(10) . . ?
O4 Y1 O14 77.92(9) . . ?
O13 Y1 O14 76.16(10) . . ?
O15 Y1 O14 61.15(9) . . ?
O16 Y1 O14 144.31(10) . . ?
O2 Y1 N1 72.49(13) . . ?
O4 Y1 N1 71.43(11) . . ?
O13 Y1 N1 138.08(11) . . ?
O15 Y1 N1 139.25(12) . . ?
O16 Y1 N1 72.62(11) . . ?
O14 Y1 N1 129.43(11) . . ?
O2 Y1 N5 148.23(12) . . ?
O4 Y1 N5 83.24(12) . . ?
O13 Y1 N5 102.99(13) . . ?
O15 Y1 N5 71.13(12) . . ?
O16 Y1 N5 70.52(13) . . ?
O14 Y1 N5 131.77(12) . . ?
N1 Y1 N5 83.56(14) . . ?
O2 Y1 Mn1 103.38(8) . . ?
O4 Y1 Mn1 94.27(7) . . ?
O13 Y1 Mn1 55.63(7) . . ?
O15 Y1 Mn1 38.21(7) . . ?
O16 Y1 Mn1 124.44(7) . . ?
O14 Y1 Mn1 34.20(7) . . ?
N1 Y1 Mn1 162.36(9) . . ?
N5 Y1 Mn1 105.50(10) . . ?
O2 Y1 Mn2 68.76(7) . . ?
O4 Y1 Mn2 172.94(7) . . ?
O13 Y1 Mn2 36.95(7) . . ?
O15 Y1 Mn2 112.53(7) . . ?
O16 Y1 Mn2 37.52(7) . . ?
O14 Y1 Mn2 106.84(6) . . ?
N1 Y1 Mn2 101.54(8) . . ?
N5 Y1 Mn2 96.90(9) . . ?
Mn1 Y1 Mn2 92.498(13) . . ?
O2 Y1 Y2 115.87(7) . . ?
O4 Y1 Y2 40.84(7) . . ?
O13 Y1 Y2 109.09(7) . . ?
O15 Y1 Y2 40.86(7) . . ?
O16 Y1 Y2 161.74(9) . . ?
O14 Y1 Y2 46.59(6) . . ?
N1 Y1 Y2 112.02(8) . . ?
N5 Y1 Y2 92.10(10) . . ?
Mn1 Y1 Y2 53.542(13) . . ?
Mn2 Y1 Y2 146.022(12) . . ?
O9 Y2 O6 150.84(12) . . ?
O9 Y2 O17 93.56(12) . . ?
O6 Y2 O17 99.64(11) . . ?
O9 Y2 O15 78.75(12) . . ?
O6 Y2 O15 129.90(10) . . ?
O17 Y2 O15 73.68(10) . . ?
O9 Y2 O4 104.68(13) . . ?
O6 Y2 O4 82.92(11) . . ?
O17 Y2 O4 137.16(9) . . ?
O15 Y2 O4 72.46(10) . . ?
O9 Y2 O5 80.21(12) . . ?
O6 Y2 O5 77.47(11) . . ?
O17 Y2 O5 156.87(10) . . ?
O15 Y2 O5 125.90(11) . . ?
O4 Y2 O5 65.75(10) . . ?
O9 Y2 N2 72.00(15) . . ?
O6 Y2 N2 85.33(14) . . ?
O17 Y2 N2 78.24(12) . . ?
O15 Y2 N2 137.66(13) . . ?
O4 Y2 N2 144.12(12) . . ?
O5 Y2 N2 78.65(12) . . ?
O9 Y2 O14 135.17(11) . . ?
O6 Y2 O14 73.98(10) . . ?
O17 Y2 O14 67.45(9) . . ?
O15 Y2 O14 57.36(9) . . ?
O4 Y2 O14 72.46(9) . . ?
O5 Y2 O14 131.51(10) . . ?
N2 Y2 O14 135.57(12) . . ?
O9 Y2 Mn1 102.44(9) . . ?
O6 Y2 Mn1 103.72(8) . . ?
O17 Y2 Mn1 36.92(7) . . ?
O15 Y2 Mn1 43.15(7) . . ?
O4 Y2 Mn1 100.61(7) . . ?
O5 Y2 Mn1 166.21(8) . . ?
N2 Y2 Mn1 115.11(10) . . ?
O14 Y2 Mn1 39.00(6) . . ?
O9 Y2 Y1 108.63(10) . . ?
O6 Y2 Y1 95.20(8) . . ?
O17 Y2 Y1 98.03(7) . . ?
O15 Y2 Y1 40.11(7) . . ?
O4 Y2 Y1 39.56(6) . . ?
O5 Y2 Y1 105.08(8) . . ?
N2 Y2 Y1 176.26(10) . . ?
O14 Y2 Y1 41.50(6) . . ?
Mn1 Y2 Y1 61.170(14) . . ?
O12 Mn1 O17 92.19(12) . . ?
O12 Mn1 N3 87.95(13) . . ?
O17 Mn1 N3 176.41(15) . . ?
O12 Mn1 O14 177.08(12) . . ?
O17 Mn1 O14 88.25(12) . . ?
N3 Mn1 O14 91.79(13) . . ?
O12 Mn1 O15 112.89(12) . . ?
O17 Mn1 O15 86.09(12) . . ?
N3 Mn1 O15 90.55(13) . . ?
O14 Mn1 O15 70.02(11) . . ?
O12 Mn1 N4 96.58(13) . . ?
O17 Mn1 N4 78.31(13) . . ?
N3 Mn1 N4 105.24(14) . . ?
O14 Mn1 N4 80.68(13) . . ?
O15 Mn1 N4 147.15(12) . . ?
O12 Mn1 Y2 126.97(9) . . ?
O17 Mn1 Y2 45.81(9) . . ?
N3 Mn1 Y2 131.87(10) . . ?
O14 Mn1 Y2 54.98(8) . . ?
O15 Mn1 Y2 48.41(7) . . ?
N4 Mn1 Y2 102.37(9) . . ?
O12 Mn1 Y1 140.22(9) . . ?
O17 Mn1 Y1 111.01(9) . . ?
N3 Mn1 Y1 66.94(10) . . ?
O14 Mn1 Y1 41.85(8) . . ?
O15 Mn1 Y1 41.76(8) . . ?
N4 Mn1 Y1 118.94(10) . . ?
Y2 Mn1 Y1 65.287(14) . . ?
O1 Mn2 O1 180.00(16) 2_556 . ?
O1 Mn2 O13 92.70(12) 2_556 . ?
O1 Mn2 O13 87.30(12) . . ?
O1 Mn2 O13 87.30(12) 2_556 2_556 ?
O1 Mn2 O13 92.70(12) . 2_556 ?
O13 Mn2 O13 180.00(18) . 2_556 ?
O1 Mn2 O16 92.92(13) 2_556 2_556 ?
O1 Mn2 O16 87.08(13) . 2_556 ?
O13 Mn2 O16 103.61(11) . 2_556 ?
O13 Mn2 O16 76.39(11) 2_556 2_556 ?
O1 Mn2 O16 87.08(13) 2_556 . ?
O1 Mn2 O16 92.92(13) . . ?
O13 Mn2 O16 76.39(11) . . ?
O13 Mn2 O16 103.61(11) 2_556 . ?
O16 Mn2 O16 180.0(2) 2_556 . ?
O1 Mn2 Y1 103.39(8) 2_556 2_556 ?
O1 Mn2 Y1 76.61(8) . 2_556 ?
O13 Mn2 Y1 140.49(7) . 2_556 ?
O13 Mn2 Y1 39.51(7) 2_556 2_556 ?
O16 Mn2 Y1 40.73(7) 2_556 2_556 ?
O16 Mn2 Y1 139.27(7) . 2_556 ?
O1 Mn2 Y1 76.61(8) 2_556 . ?
O1 Mn2 Y1 103.39(8) . . ?
O13 Mn2 Y1 39.51(7) . . ?
O13 Mn2 Y1 140.49(7) 2_556 . ?
O16 Mn2 Y1 139.27(7) 2_556 . ?
O16 Mn2 Y1 40.73(7) . . ?
Y1 Mn2 Y1 180.000(10) 2_556 . ?
C1 O1 Mn2 130.3(3) . . ?
C1 O2 Y1 137.8(3) 2_556 . ?
C12 O4 Y1 139.3(3) . . ?
C12 O4 Y2 119.0(3) . . ?
Y1 O4 Y2 99.61(10) . . ?
C11 O5 C13 116.3(4) . . ?
C11 O5 Y2 116.2(2) . . ?
C13 O5 Y2 127.3(3) . . ?
C14 O6 Y2 145.2(3) . . ?
C25 O9 Y2 146.2(4) . . ?
C24 O10 C26 116.8(5) . . ?
C28 O11 C27 117.4(4) . . ?
C33 O12 Mn1 123.7(3) . . ?
N3 O13 Mn2 135.3(2) . . ?
N3 O13 Y1 121.1(2) . . ?
Mn2 O13 Y1 103.54(11) . . ?
C35 O14 Mn1 113.4(2) . . ?
C35 O14 Y1 126.3(2) . . ?
Mn1 O14 Y1 103.95(12) . . ?
C35 O14 Y2 126.7(2) . . ?
Mn1 O14 Y2 86.02(10) . . ?
Y1 O14 Y2 91.91(9) . . ?
C40 O15 Mn1 120.2(3) . . ?
C40 O15 Y1 114.7(3) . . ?
Mn1 O15 Y1 100.02(11) . . ?
C40 O15 Y2 128.4(3) . . ?
Mn1 O15 Y2 88.44(10) . . ?
Y1 O15 Y2 99.03(11) . . ?
C44 O16 Mn2 117.2(3) . . ?
C44 O16 Y1 118.8(3) . . ?
Mn2 O16 Y1 101.75(12) . . ?
C38 O17 Mn1 117.6(3) . . ?
C38 O17 Y2 133.3(3) . . ?
Mn1 O17 Y2 97.26(12) . . ?
C6 N1 O3 112.0(4) . . ?
C6 N1 Y1 133.4(3) . . ?
O3 N1 Y1 112.2(2) . . ?
C19 N2 O8 109.9(4) . . ?
C19 N2 Y2 128.8(4) . . ?
O8 N2 Y2 120.4(3) . . ?
C34 N3 O13 117.9(3) . . ?
C34 N3 Mn1 126.0(3) . . ?
O13 N3 Mn1 116.1(2) . . ?
C39 N4 C36 111.6(4) . . ?
C39 N4 C37 111.0(4) . . ?
C36 N4 C37 112.2(4) . . ?
C39 N4 Mn1 117.9(3) . . ?
C36 N4 Mn1 104.0(3) . . ?
C37 N4 Mn1 99.4(3) . . ?
C43 N5 C42 110.3(4) . . ?
C43 N5 C41 110.7(4) . . ?
C42 N5 C41 108.1(4) . . ?
C43 N5 Y1 104.2(3) . . ?
C42 N5 Y1 115.5(3) . . ?
C41 N5 Y1 108.1(3) . . ?
O2 C1 O1 124.8(5) 2_556 . ?
O2 C1 C2 117.6(5) 2_556 . ?
O1 C1 C2 117.5(5) . . ?
C4 C2 C3 109.7(6) . . ?
C4 C2 C5 109.4(5) . . ?
C3 C2 C5 109.6(6) . . ?
C4 C2 C1 110.4(5) . . ?
C3 C2 C1 111.1(5) . . ?
C5 C2 C1 106.6(6) . . ?
N1 C6 C7 124.0(4) . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 C6 123.8(4) . . ?
C8 C7 C6 116.4(4) . . ?
C9 C8 C7 121.1(5) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C10 C9 119.4(5) . . ?
C10 C11 O5 123.4(4) . . ?
C10 C11 C12 122.7(5) . . ?
O5 C11 C12 114.0(4) . . ?
O4 C12 C7 124.5(4) . . ?
O4 C12 C11 118.3(4) . . ?
C7 C12 C11 117.2(4) . . ?
O7 C14 O6 122.8(4) . . ?
O7 C14 C15 118.1(4) . . ?
O6 C14 C15 119.0(4) . . ?
C18 C15 C17 109.4(4) . . ?
C18 C15 C14 112.4(4) . . ?
C17 C15 C14 109.6(4) . . ?
C18 C15 C16 109.3(4) . . ?
C17 C15 C16 109.9(4) . . ?
C14 C15 C16 106.2(4) . . ?
N2 C19 C20 127.7(5) . . ?
C25 C20 C21 120.8(6) . . ?
C25 C20 C19 121.9(5) . . ?
C21 C20 C19 117.3(6) . . ?
C22 C21 C20 120.7(6) . . ?
C21 C22 C23 121.0(6) . . ?
C24 C23 C22 120.9(6) . . ?
O10 C24 C23 126.0(5) . . ?
O10 C24 C25 115.5(4) . . ?
C23 C24 C25 118.6(5) . . ?
O9 C25 C20 122.5(5) . . ?
O9 C25 C24 119.6(5) . . ?
C20 C25 C24 117.8(5) . . ?
O11 C28 C29 124.5(4) . . ?
O11 C28 C33 115.2(4) . . ?
C29 C28 C33 120.3(4) . . ?
C28 C29 C30 120.1(4) . . ?
C31 C30 C29 120.8(5) . . ?
C30 C31 C32 120.0(5) . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 C34 119.0(4) . . ?
C33 C32 C34 120.6(4) . . ?
O12 C33 C32 123.3(4) . . ?
O12 C33 C28 118.2(4) . . ?
C32 C33 C28 118.5(4) . . ?
N3 C34 C32 123.0(4) . . ?
O14 C35 C36 109.9(4) . . ?
N4 C36 C35 109.2(4) . . ?
N4 C37 C38 111.5(4) . . ?
O17 C38 C37 112.4(4) . . ?
O15 C40 C41 109.3(4) . . ?
N5 C41 C40 112.4(4) . . ?
N5 C43 C44 112.0(5) . . ?
O16 C44 C43 110.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        73.32
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.107

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 452 61 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 1007482'
