# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_1-mn4la2
_database_code_depnum_ccdc_archive 'CCDC 1560609'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 La2 Mn4 N6 O28'
_chemical_formula_sum            'C50 H98 La2 Mn4 N6 O28'
_chemical_formula_weight         1728.92
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.5961(6)
_cell_length_b                   19.1851(9)
_cell_length_c                   14.3211(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.1010(10)
_cell_angle_gamma                90
_cell_volume                     3458.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.112
_cell_measurement_theta_min      2.437
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker AXS Inc., 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7877
_reflns_number_total             8486
_reflns_special_details          
;
 The crystal was twinned by rotation of 3.2 degrees about reciprocal
 axis  1.000  0.674 -0.891 and real axis  1.000  0.299 -0.676. Data
 integration and absorption correction allowed for this.
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+5.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5254(17)
 0.4746(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-H5 = O3A-H3AA
 0.95 with sigma of 0.02
 N1-C1A \\sim N1-C1B \\sim N2-C2A \\sim N2-C2B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 N1-C3 \\sim N1-C5A \\sim N1-C5B \\sim N2-C7A \\sim N2-C7B \\sim N2-C9A \\sim
N2-C9B
 with sigma of 0.02
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.02
 C3-C4 \\sim C5A-C6 \\sim C5B-C6 \\sim C7A-C8 \\sim C7B-C8 \\sim C9A-C10 \\sim
C9B-C10
 with sigma of 0.02
 C6-O3A \\sim C6-O3B \\sim C10-O5
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 N2, C7A, C7B, C8, C9A, C9B, C10, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1A(0.72) H1AA(0.72) H1AB(0.72) C2A(0.72) H2AA(0.72) H2AB(0.72)
 C1B(0.28) H1BA(0.28) H1BB(0.28) C2B(0.28) H2BA(0.28) H2BB(0.28) C5A(0.72)
 H5AA(0.72) H5AB(0.72) C5B(0.28) H5BA(0.28) H5BB(0.28) H6AA(0.72) H6AB(0.72)
 H6BC(0.28) H6BD(0.28) O3A(0.72) H3AA(0.72) O3B(0.28) H3BA(0.28) C7A(0.57)
 H7AA(0.57) H7AB(0.57) C7B(0.43) H7BA(0.43) H7BB(0.43) H8AA(0.57) H8AB(0.57)
 H8BC(0.43) H8BD(0.43) C9A(0.57) H9AA(0.57) H9AB(0.57) C9B(0.43) H9BA(0.43)
 H9BB(0.43) H10A(0.57) H10B(0.57) H10C(0.43) H10D(0.43)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3A,H3B),
 C4(H4A,H4B), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6(H6AA,H6AB), C6(H6BC,H6BD),
 C7A(H7AA,H7AB), C7B(H7BA,H7BB), C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB),
 C9B(H9BA,H9BB), C10(H10A,H10B), C10(H10C,H10D)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 O3B(H3BA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
La1 La 0.69202(2) 0.41572(2) 0.58704(2) 0.01169(7) Uani 1 1 d . . . . .
Mn1 Mn 0.42754(4) 0.45903(3) 0.55414(4) 0.01326(12) Uani 1 1 d . . . . .
Mn2 Mn 0.50568(5) 0.39523(3) 0.36473(4) 0.01976(14) Uani 1 1 d . . . . .
O1 O 0.55850(19) 0.50792(13) 0.57113(17) 0.0134(5) Uani 1 1 d . . . . .
N1 N 0.4971(3) 0.27124(19) 0.3623(2) 0.0302(9) Uani 1 1 d D . . . .
C1A C 0.5628(6) 0.2433(3) 0.2920(4) 0.0270(14) Uani 0.72 1 d D . P A 1
H1AA H 0.519565 0.235063 0.234007 0.032 Uiso 0.72 1 calc R . P A 1
H1AB H 0.592916 0.198151 0.313374 0.032 Uiso 0.72 1 calc R . P A 1
C2A C 0.6515(5) 0.2931(3) 0.2725(5) 0.0388(17) Uani 0.72 1 d D . P A 1
H2AA H 0.699707 0.294979 0.328616 0.047 Uiso 0.72 1 calc R . P A 1
H2AB H 0.692626 0.273458 0.221065 0.047 Uiso 0.72 1 calc R . P A 1
C1B C 0.6031(12) 0.2523(12) 0.3081(12) 0.038(6) Uiso 0.28 1 d D . P A 2
H1BA H 0.665605 0.262089 0.349915 0.046 Uiso 0.28 1 calc R . P A 2
H1BB H 0.602835 0.201738 0.294307 0.046 Uiso 0.28 1 calc R . P A 2
C2B C 0.6151(13) 0.2921(6) 0.2171(10) 0.024(3) Uiso 0.28 1 d D . P A 2
H2BA H 0.680231 0.277708 0.185643 0.029 Uiso 0.28 1 calc R . P A 2
H2BB H 0.552883 0.284585 0.173986 0.029 Uiso 0.28 1 calc R . P A 2
N2 N 0.6220(3) 0.36536(19) 0.2470(2) 0.0280(8) Uani 1 1 d D U . . .
C3 C 0.5270(3) 0.2491(2) 0.4579(3) 0.0232(9) Uani 1 1 d D . . . .
H3A H 0.605390 0.247588 0.465432 0.028 Uiso 1 1 calc R . . . .
H3B H 0.499641 0.201424 0.468429 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4830(3) 0.29808(19) 0.5300(3) 0.0201(8) Uani 1 1 d D . . . .
H4A H 0.404421 0.297192 0.525800 0.024 Uiso 1 1 calc R . . . .
H4B H 0.506221 0.282603 0.593508 0.024 Uiso 1 1 calc R . . . .
O2 O 0.51968(19) 0.36688(13) 0.51445(18) 0.0163(5) Uani 1 1 d . . . . .
C5A C 0.3798(4) 0.2487(3) 0.3434(4) 0.0182(11) Uani 0.72 1 d D . P A 1
H5AA H 0.378009 0.205913 0.304757 0.022 Uiso 0.72 1 calc R . P A 1
H5AB H 0.347021 0.237892 0.403408 0.022 Uiso 0.72 1 calc R . P A 1
C5B C 0.4130(10) 0.2523(9) 0.2970(13) 0.045(5) Uiso 0.28 1 d D . P A 2
H5BA H 0.387170 0.205198 0.312740 0.054 Uiso 0.28 1 calc R . P A 2
H5BB H 0.441705 0.250136 0.233620 0.054 Uiso 0.28 1 calc R . P A 2
C6 C 0.3190(4) 0.3030(2) 0.2955(4) 0.0353(11) Uani 1 1 d D . . . .
H6AA H 0.347649 0.310908 0.232936 0.042 Uiso 0.72 1 calc R . P A 1
H6AB H 0.244101 0.288016 0.287054 0.042 Uiso 0.72 1 calc R . P A 1
H6BC H 0.279428 0.301240 0.234582 0.042 Uiso 0.28 1 calc R . P A 2
H6BD H 0.269821 0.291633 0.345664 0.042 Uiso 0.28 1 calc R . P A 2
O3A O 0.3239(3) 0.36616(19) 0.3477(3) 0.0155(7) Uani 0.72 1 d D . P A 1
H3AA H 0.288(4) 0.402(2) 0.318(4) 0.019 Uiso 0.72 1 d DR . P B 1
O3B O 0.3636(9) 0.3671(5) 0.3099(8) 0.028(3) Uiso 0.28 1 d D . P A 2
H3BA H 0.319560 0.405026 0.290424 0.033 Uiso 0.28 1 calc R . P A 2
C7A C 0.7009(5) 0.4177(4) 0.2531(5) 0.0229(14) Uani 0.57 1 d D U P A 1
H7AA H 0.672725 0.459740 0.220630 0.028 Uiso 0.57 1 calc R . P A 1
H7AB H 0.762855 0.401458 0.218554 0.028 Uiso 0.57 1 calc R . P A 1
C7B C 0.7360(7) 0.3791(6) 0.2894(7) 0.037(3) Uani 0.43 1 d D U P A 2
H7BA H 0.760330 0.337478 0.325107 0.044 Uiso 0.43 1 calc R . P A 2
H7BB H 0.785310 0.386320 0.238007 0.044 Uiso 0.43 1 calc R . P A 2
C8 C 0.7399(3) 0.4391(3) 0.3502(3) 0.0292(10) Uani 1 1 d D U . . .
H8AA H 0.793267 0.404959 0.373942 0.035 Uiso 0.57 1 calc R . P A 1
H8AB H 0.774968 0.485161 0.347013 0.035 Uiso 0.57 1 calc R . P A 1
H8BC H 0.808177 0.438579 0.386680 0.035 Uiso 0.43 1 calc R . P A 2
H8BD H 0.738531 0.481730 0.311259 0.035 Uiso 0.43 1 calc R . P A 2
O4 O 0.6556(2) 0.44290(14) 0.41348(17) 0.0173(5) Uani 1 1 d . . . . .
C9A C 0.5633(6) 0.3654(4) 0.1539(4) 0.0228(14) Uani 0.57 1 d D U P A 1
H9AA H 0.516121 0.324138 0.149122 0.027 Uiso 0.57 1 calc R . P A 1
H9AB H 0.614708 0.362395 0.103341 0.027 Uiso 0.57 1 calc R . P A 1
C9B C 0.6163(7) 0.4120(5) 0.1621(6) 0.028(2) Uani 0.43 1 d D U P A 2
H9BA H 0.645195 0.387508 0.107752 0.034 Uiso 0.43 1 calc R . P A 2
H9BB H 0.658483 0.454804 0.173931 0.034 Uiso 0.43 1 calc R . P A 2
C10 C 0.4983(3) 0.4307(2) 0.1423(3) 0.0247(9) Uani 1 1 d D U . . .
H10A H 0.543405 0.468522 0.118439 0.030 Uiso 0.57 1 calc R . P A 1
H10B H 0.439453 0.422496 0.095954 0.030 Uiso 0.57 1 calc R . P A 1
H10C H 0.492190 0.469136 0.096334 0.030 Uiso 0.43 1 calc R . P A 2
H10D H 0.459150 0.389809 0.116745 0.030 Uiso 0.43 1 calc R . P A 2
O5 O 0.4565(3) 0.4513(2) 0.2277(2) 0.0505(11) Uani 1 1 d D U . . .
H5 H 0.394(3) 0.475(3) 0.214(4) 0.061 Uiso 1 1 d DR . . . .
O6 O 0.4156(2) 0.42606(16) 0.6840(2) 0.0269(7) Uani 1 1 d . . . . .
O7 O 0.5783(2) 0.38532(14) 0.71727(19) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.4828(3) 0.3926(2) 0.7350(3) 0.0195(8) Uani 1 1 d . . . . .
C12 C 0.4413(3) 0.3556(2) 0.8215(3) 0.0233(9) Uani 1 1 d . . . . .
C13 C 0.5227(4) 0.3627(3) 0.9025(3) 0.0302(10) Uani 1 1 d . . . . .
H13A H 0.529956 0.411955 0.919881 0.045 Uiso 1 1 calc R . . . .
H13B H 0.498955 0.335994 0.956157 0.045 Uiso 1 1 calc R . . . .
H13C H 0.591513 0.344837 0.883455 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4305(4) 0.2790(3) 0.7948(3) 0.0393(12) Uani 1 1 d . . . . .
H14A H 0.378280 0.274197 0.742802 0.059 Uiso 1 1 calc R . . . .
H14B H 0.499390 0.261216 0.775914 0.059 Uiso 1 1 calc R . . . .
H14C H 0.406833 0.252372 0.848616 0.059 Uiso 1 1 calc R . . . .
C15 C 0.3339(4) 0.3846(3) 0.8494(4) 0.0435(14) Uani 1 1 d . . . . .
H15A H 0.341791 0.433836 0.866454 0.065 Uiso 1 1 calc R . . . .
H15B H 0.282476 0.380122 0.796783 0.065 Uiso 1 1 calc R . . . .
H15C H 0.308722 0.358346 0.903005 0.065 Uiso 1 1 calc R . . . .
O8 O 0.2934(2) 0.40951(15) 0.5343(2) 0.0253(6) Uani 1 1 d . . . . .
O9 O 0.1901(2) 0.48786(14) 0.45917(19) 0.0188(6) Uani 1 1 d . . . . .
C16 C 0.2051(3) 0.4300(2) 0.4969(3) 0.0177(8) Uani 1 1 d . . . . .
C17 C 0.1114(3) 0.3798(2) 0.5043(3) 0.0184(8) Uani 1 1 d . . . . .
C18 C 0.1474(3) 0.3053(2) 0.5169(4) 0.0407(13) Uani 1 1 d . . . . .
H18A H 0.193825 0.301671 0.573127 0.061 Uiso 1 1 calc R . . . .
H18B H 0.085292 0.275174 0.523509 0.061 Uiso 1 1 calc R . . . .
H18C H 0.186423 0.290668 0.462310 0.061 Uiso 1 1 calc R . . . .
C19 C 0.0511(4) 0.4025(3) 0.5898(4) 0.0421(13) Uani 1 1 d . . . . .
H19A H 0.027639 0.450902 0.581816 0.063 Uiso 1 1 calc R . . . .
H19B H -0.010900 0.372322 0.596650 0.063 Uiso 1 1 calc R . . . .
H19C H 0.097887 0.398831 0.645798 0.063 Uiso 1 1 calc R . . . .
C20 C 0.0393(4) 0.3853(3) 0.4170(4) 0.0450(14) Uani 1 1 d . . . . .
H20A H 0.015915 0.433714 0.408711 0.068 Uiso 1 1 calc R . . . .
H20B H 0.078406 0.370658 0.362409 0.068 Uiso 1 1 calc R . . . .
H20C H -0.022724 0.355164 0.423608 0.068 Uiso 1 1 calc R . . . .
O10 O 0.8372(2) 0.41270(14) 0.72004(18) 0.0198(6) Uani 1 1 d . . . . .
O11 O 0.7315(2) 0.50359(14) 0.72793(18) 0.0190(6) Uani 1 1 d . . . . .
C21 C 0.8100(3) 0.4678(2) 0.7595(3) 0.0199(8) Uani 1 1 d . . . . .
C22 C 0.8685(4) 0.4910(2) 0.8502(3) 0.0282(9) Uani 1 1 d . . . . .
C23 C 0.8619(5) 0.5694(3) 0.8629(4) 0.0457(13) Uani 1 1 d . . . . .
H23A H 0.787191 0.583532 0.863663 0.069 Uiso 1 1 calc R . . . .
H23B H 0.897916 0.582518 0.922132 0.069 Uiso 1 1 calc R . . . .
H23C H 0.896322 0.592650 0.811171 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8123(5) 0.4537(4) 0.9290(3) 0.0568(17) Uani 1 1 d . . . . .
H24A H 0.817127 0.403124 0.920069 0.085 Uiso 1 1 calc R . . . .
H24B H 0.846402 0.466314 0.989271 0.085 Uiso 1 1 calc R . . . .
H24C H 0.737458 0.467638 0.928185 0.085 Uiso 1 1 calc R . . . .
C25 C 0.9843(4) 0.4680(3) 0.8489(4) 0.0541(16) Uani 1 1 d . . . . .
H25A H 0.987611 0.417346 0.840654 0.081 Uiso 1 1 calc R . . . .
H25B H 1.019055 0.491005 0.797101 0.081 Uiso 1 1 calc R . . . .
H25C H 1.020649 0.480873 0.908062 0.081 Uiso 1 1 calc R . . . .
N3 N 0.7945(3) 0.27200(18) 0.5613(2) 0.0219(7) Uani 1 1 d . . . . .
O12 O 0.8057(2) 0.32042(15) 0.5029(2) 0.0248(6) Uani 1 1 d . . . . .
O13 O 0.7278(2) 0.28169(15) 0.6241(2) 0.0246(6) Uani 1 1 d . . . . .
O14 O 0.8475(3) 0.21858(17) 0.5583(2) 0.0382(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Mn1 3.4491(6) . ?
La1 Mn1 3.4507(6) 3_666 ?
La1 O1 2.446(2) . ?
La1 O2 2.551(2) . ?
La1 O4 2.565(3) . ?
La1 O7 2.463(2) . ?
La1 O9 2.477(3) 3_666 ?
La1 O10 2.592(3) . ?
La1 O11 2.662(3) . ?
La1 C21 3.006(4) . ?
La1 O12 2.641(3) . ?
La1 O13 2.661(3) . ?
Mn1 Mn1 2.9011(10) 3_666 ?
Mn1 Mn2 3.1309(8) 3_666 ?
Mn1 Mn2 3.1655(8) . ?
Mn1 O1 1.917(2) 3_666 ?
Mn1 O1 1.905(2) . ?
Mn1 O2 2.201(3) . ?
Mn1 O4 2.211(3) 3_666 ?
Mn1 O6 1.976(3) . ?
Mn1 O8 1.951(3) . ?
Mn2 O1 2.237(3) 3_666 ?
Mn2 N1 2.382(4) . ?
Mn2 N2 2.345(4) . ?
Mn2 O2 2.213(3) . ?
Mn2 O3A 2.360(4) . ?
Mn2 O3B 2.002(11) . ?
Mn2 O4 2.190(3) . ?
Mn2 O5 2.302(3) . ?
N1 C1A 1.431(6) . ?
N1 C1B 1.611(13) . ?
N1 C3 1.469(5) . ?
N1 C5A 1.553(6) . ?
N1 C5B 1.434(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.504(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2 1.477(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.523(17) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2 1.470(12) . ?
N2 C7A 1.414(7) . ?
N2 C7B 1.561(9) . ?
N2 C9A 1.501(7) . ?
N2 C9B 1.509(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.419(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6 1.449(7) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6 1.531(12) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 O3A 1.423(5) . ?
C6 O3B 1.365(10) . ?
O3A H3AA 0.93(2) . ?
O3B H3BA 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.514(7) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.444(10) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 O4 1.422(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10 1.503(7) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10 1.544(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 O5 1.406(4) . ?
O5 H5 0.92(2) . ?
O6 C11 1.271(5) . ?
O7 C11 1.246(4) . ?
C11 C12 1.536(5) . ?
C12 C13 1.526(6) . ?
C12 C14 1.523(7) . ?
C12 C15 1.530(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.278(5) . ?
O9 C16 1.245(5) . ?
C16 C17 1.530(5) . ?
C17 C18 1.508(6) . ?
C17 C19 1.528(6) . ?
C17 C20 1.522(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.252(5) . ?
O11 C21 1.273(5) . ?
C21 C22 1.536(5) . ?
C22 C23 1.517(7) . ?
C22 C24 1.532(7) . ?
C22 C25 1.524(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.262(4) . ?
N3 O13 1.268(4) . ?
N3 O14 1.224(4) . ?

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
Mn1 La1 Mn1 49.728(16) . 3_666 ?
O1 La1 Mn1 32.63(6) . 3_666 ?
O1 La1 Mn1 32.39(6) . . ?
O1 La1 O2 69.85(8) . . ?
O1 La1 O4 70.41(8) . . ?
O1 La1 O7 79.90(8) . . ?
O1 La1 O9 81.47(8) . 3_666 ?
O1 La1 O10 123.28(8) . . ?
O1 La1 O11 73.83(8) . . ?
O1 La1 C21 98.85(10) . . ?
O1 La1 O12 147.24(9) . . ?
O1 La1 O13 145.93(8) . . ?
O2 La1 Mn1 70.75(6) . 3_666 ?
O2 La1 Mn1 39.59(6) . . ?
O2 La1 O4 63.92(8) . . ?
O2 La1 O10 149.11(8) . . ?
O2 La1 O11 132.39(8) . . ?
O2 La1 C21 147.64(9) . . ?
O2 La1 O12 91.57(9) . . ?
O2 La1 O13 82.05(9) . . ?
O4 La1 Mn1 71.41(6) . . ?
O4 La1 Mn1 39.81(6) . 3_666 ?
O4 La1 O10 144.39(8) . . ?
O4 La1 O11 128.88(9) . . ?
O4 La1 C21 142.57(10) . . ?
O4 La1 O12 77.24(9) . . ?
O4 La1 O13 114.39(9) . . ?
O7 La1 Mn1 110.80(6) . 3_666 ?
O7 La1 Mn1 64.83(6) . . ?
O7 La1 O2 73.24(9) . . ?
O7 La1 O4 133.93(8) . . ?
O7 La1 O9 138.59(9) . 3_666 ?
O7 La1 O10 81.52(9) . . ?
O7 La1 O11 70.97(9) . . ?
O7 La1 C21 74.96(10) . . ?
O7 La1 O12 121.46(9) . . ?
O7 La1 O13 73.67(9) . . ?
O9 La1 Mn1 64.93(6) 3_666 3_666 ?
O9 La1 Mn1 111.65(6) 3_666 . ?
O9 La1 O2 132.45(9) 3_666 . ?
O9 La1 O4 71.14(9) 3_666 . ?
O9 La1 O10 78.44(9) 3_666 . ?
O9 La1 O11 68.43(8) 3_666 . ?
O9 La1 C21 71.83(10) 3_666 . ?
O9 La1 O12 93.14(9) 3_666 . ?
O9 La1 O13 132.57(9) 3_666 . ?
O10 La1 Mn1 136.64(6) . 3_666 ?
O10 La1 Mn1 139.24(6) . . ?
O10 La1 O11 49.45(8) . . ?
O10 La1 C21 24.43(10) . . ?
O10 La1 O12 86.57(9) . . ?
O10 La1 O13 73.86(9) . . ?
O11 La1 Mn1 95.96(6) . . ?
O11 La1 Mn1 93.93(6) . 3_666 ?
O11 La1 C21 25.03(9) . . ?
C21 La1 Mn1 116.23(8) . 3_666 ?
C21 La1 Mn1 118.57(8) . . ?
O12 La1 Mn1 129.93(7) . . ?
O12 La1 Mn1 116.56(6) . 3_666 ?
O12 La1 O11 134.01(9) . . ?
O12 La1 C21 110.17(10) . . ?
O12 La1 O13 48.04(8) . . ?
O13 La1 Mn1 148.98(7) . 3_666 ?
O13 La1 Mn1 114.56(6) . . ?
O13 La1 O11 115.79(9) . . ?
O13 La1 C21 94.71(10) . . ?
La1 Mn1 La1 130.272(16) . 3_666 ?
Mn1 Mn1 La1 65.11(2) 3_666 3_666 ?
Mn1 Mn1 La1 65.165(19) 3_666 . ?
Mn1 Mn1 Mn2 61.96(2) 3_666 . ?
Mn1 Mn1 Mn2 63.17(2) 3_666 3_666 ?
Mn2 Mn1 La1 85.378(17) 3_666 . ?
Mn2 Mn1 La1 72.607(16) 3_666 3_666 ?
Mn2 Mn1 La1 72.228(16) . . ?
Mn2 Mn1 La1 84.830(17) . 3_666 ?
Mn2 Mn1 Mn2 125.132(19) 3_666 . ?
O1 Mn1 La1 43.43(8) . . ?
O1 Mn1 La1 95.12(8) . 3_666 ?
O1 Mn1 La1 43.48(7) 3_666 3_666 ?
O1 Mn1 La1 94.95(7) 3_666 . ?
O1 Mn1 Mn1 40.77(7) . 3_666 ?
O1 Mn1 Mn1 40.48(7) 3_666 3_666 ?
O1 Mn1 Mn2 90.28(7) . . ?
O1 Mn1 Mn2 91.10(8) 3_666 3_666 ?
O1 Mn1 Mn2 45.05(7) . 3_666 ?
O1 Mn1 Mn2 44.26(8) 3_666 . ?
O1 Mn1 O1 81.25(11) . 3_666 ?
O1 Mn1 O2 87.52(10) 3_666 . ?
O1 Mn1 O2 88.06(10) . . ?
O1 Mn1 O4 88.58(10) 3_666 3_666 ?
O1 Mn1 O4 88.22(10) . 3_666 ?
O1 Mn1 O6 97.63(12) . . ?
O1 Mn1 O6 178.88(12) 3_666 . ?
O1 Mn1 O8 178.93(12) . . ?
O1 Mn1 O8 97.68(12) 3_666 . ?
O2 Mn1 La1 47.62(7) . . ?
O2 Mn1 La1 129.12(7) . 3_666 ?
O2 Mn1 Mn1 87.08(7) . 3_666 ?
O2 Mn1 Mn2 44.33(7) . . ?
O2 Mn1 Mn2 132.54(7) . 3_666 ?
O2 Mn1 O4 174.97(10) . 3_666 ?
O4 Mn1 La1 47.95(7) 3_666 3_666 ?
O4 Mn1 La1 129.72(7) 3_666 . ?
O4 Mn1 Mn1 87.89(7) 3_666 3_666 ?
O4 Mn1 Mn2 132.33(7) 3_666 . ?
O4 Mn1 Mn2 44.37(7) 3_666 3_666 ?
O6 Mn1 La1 136.72(9) . 3_666 ?
O6 Mn1 La1 84.30(8) . . ?
O6 Mn1 Mn1 138.40(10) . 3_666 ?
O6 Mn1 Mn2 136.04(9) . . ?
O6 Mn1 Mn2 88.01(10) . 3_666 ?
O6 Mn1 O2 92.58(11) . . ?
O6 Mn1 O4 91.26(11) . 3_666 ?
O8 Mn1 La1 84.07(9) . 3_666 ?
O8 Mn1 La1 136.89(9) . . ?
O8 Mn1 Mn1 138.16(10) . 3_666 ?
O8 Mn1 Mn2 88.96(9) . . ?
O8 Mn1 Mn2 135.12(9) . 3_666 ?
O8 Mn1 O2 91.92(11) . . ?
O8 Mn1 O4 91.74(11) . 3_666 ?
O8 Mn1 O6 83.44(13) . . ?
Mn1 Mn2 Mn1 54.867(19) 3_666 . ?
O1 Mn2 Mn1 37.07(6) 3_666 3_666 ?
O1 Mn2 Mn1 36.73(6) 3_666 . ?
O1 Mn2 N1 144.95(12) 3_666 . ?
O1 Mn2 N2 137.99(11) 3_666 . ?
O1 Mn2 O3A 82.83(11) 3_666 . ?
O1 Mn2 O5 82.65(11) 3_666 . ?
N1 Mn2 Mn1 155.35(9) . 3_666 ?
N1 Mn2 Mn1 112.53(9) . . ?
N2 Mn2 Mn1 158.86(10) . . ?
N2 Mn2 Mn1 108.58(10) . 3_666 ?
N2 Mn2 N1 76.99(13) . . ?
N2 Mn2 O3A 119.80(13) . . ?
O2 Mn2 Mn1 44.03(7) . . ?
O2 Mn2 Mn1 81.33(7) . 3_666 ?
O2 Mn2 O1 79.83(9) . 3_666 ?
O2 Mn2 N1 76.73(11) . . ?
O2 Mn2 N2 127.37(11) . . ?
O2 Mn2 O3A 94.86(11) . . ?
O2 Mn2 O5 161.80(10) . . ?
O3A Mn2 Mn1 119.73(9) . 3_666 ?
O3A Mn2 Mn1 81.33(9) . . ?
O3A Mn2 N1 73.67(13) . . ?
O3B Mn2 Mn1 98.0(3) . . ?
O3B Mn2 N1 71.7(3) . . ?
O3B Mn2 N2 103.0(4) . . ?
O3B Mn2 O2 110.6(3) . . ?
O3B Mn2 O4 170.4(3) . . ?
O3B Mn2 O5 65.3(3) . . ?
O4 Mn2 Mn1 44.92(7) . 3_666 ?
O4 Mn2 Mn1 81.78(7) . . ?
O4 Mn2 O1 80.95(9) . 3_666 ?
O4 Mn2 N1 117.39(12) . . ?
O4 Mn2 N2 77.11(11) . . ?
O4 Mn2 O2 75.91(9) . . ?
O4 Mn2 O3A 162.52(11) . . ?
O4 Mn2 O5 106.18(14) . . ?
O5 Mn2 Mn1 117.86(8) . . ?
O5 Mn2 Mn1 87.67(11) . 3_666 ?
O5 Mn2 N1 116.33(14) . . ?
O5 Mn2 N2 69.94(12) . . ?
O5 Mn2 O3A 78.03(15) . . ?
Mn1 O1 La1 103.89(10) 3_666 . ?
Mn1 O1 La1 104.18(11) . . ?
Mn1 O1 Mn1 98.75(11) . 3_666 ?
Mn1 O1 Mn2 97.88(10) . 3_666 ?
Mn1 O1 Mn2 99.00(11) 3_666 3_666 ?
Mn2 O1 La1 145.10(11) 3_666 . ?
C1A N1 Mn2 110.9(3) . . ?
C1A N1 C3 114.3(4) . . ?
C1A N1 C5A 110.1(4) . . ?
C1B N1 Mn2 101.2(8) . . ?
C3 N1 Mn2 105.4(2) . . ?
C3 N1 C1B 101.2(7) . . ?
C3 N1 C5A 107.0(4) . . ?
C5A N1 Mn2 108.8(3) . . ?
C5B N1 Mn2 107.1(7) . . ?
C5B N1 C1B 103.5(10) . . ?
C5B N1 C3 133.9(9) . . ?
N1 C1A H1AA 109.6 . . ?
N1 C1A H1AB 109.6 . . ?
N1 C1A C2A 110.3(5) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.6 . . ?
C2A C1A H1AB 109.6 . . ?
C1A C2A H2AA 108.0 . . ?
C1A C2A H2AB 108.0 . . ?
H2AA C2A H2AB 107.2 . . ?
N2 C2A C1A 117.4(5) . . ?
N2 C2A H2AA 108.0 . . ?
N2 C2A H2AB 108.0 . . ?
N1 C1B H1BA 108.7 . . ?
N1 C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B N1 114.2(12) . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
C1B C2B H2BA 111.0 . . ?
C1B C2B H2BB 111.0 . . ?
H2BA C2B H2BB 109.0 . . ?
N2 C2B C1B 103.7(12) . . ?
N2 C2B H2BA 111.0 . . ?
N2 C2B H2BB 111.0 . . ?
C2A N2 Mn2 102.2(3) . . ?
C2A N2 C9A 109.3(5) . . ?
C2B N2 Mn2 114.3(6) . . ?
C2B N2 C7B 108.5(8) . . ?
C2B N2 C9B 109.3(7) . . ?
C7A N2 Mn2 103.8(3) . . ?
C7A N2 C2A 118.7(5) . . ?
C7A N2 C9A 112.2(5) . . ?
C7B N2 Mn2 105.6(4) . . ?
C9A N2 Mn2 109.8(3) . . ?
C9B N2 Mn2 115.0(4) . . ?
C9B N2 C7B 103.3(6) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.6(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.9(3) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 La1 92.79(9) . . ?
Mn1 O2 Mn2 91.65(10) . . ?
Mn2 O2 La1 109.94(10) . . ?
C4 O2 La1 123.7(2) . . ?
C4 O2 Mn1 121.9(2) . . ?
C4 O2 Mn2 111.5(2) . . ?
N1 C5A H5AA 109.3 . . ?
N1 C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
C6 C5A N1 111.4(4) . . ?
C6 C5A H5AA 109.3 . . ?
C6 C5A H5AB 109.3 . . ?
N1 C5B H5BA 108.8 . . ?
N1 C5B H5BB 108.8 . . ?
N1 C5B C6 113.6(10) . . ?
H5BA C5B H5BB 107.7 . . ?
C6 C5B H5BA 108.8 . . ?
C6 C5B H5BB 108.8 . . ?
C5A C6 H6AA 109.5 . . ?
C5A C6 H6AB 109.5 . . ?
C5B C6 H6BC 110.8 . . ?
C5B C6 H6BD 110.8 . . ?
H6AA C6 H6AB 108.1 . . ?
H6BC C6 H6BD 108.8 . . ?
O3A C6 C5A 110.6(4) . . ?
O3A C6 H6AA 109.5 . . ?
O3A C6 H6AB 109.5 . . ?
O3B C6 C5B 104.9(9) . . ?
O3B C6 H6BC 110.8 . . ?
O3B C6 H6BD 110.8 . . ?
Mn2 O3A H3AA 109(4) . . ?
C6 O3A Mn2 106.2(3) . . ?
C6 O3A H3AA 113(4) . . ?
Mn2 O3B H3BA 114.4 . . ?
C6 O3B Mn2 131.2(8) . . ?
C6 O3B H3BA 114.4 . . ?
N2 C7A H7AA 108.1 . . ?
N2 C7A H7AB 108.1 . . ?
N2 C7A C8 116.9(5) . . ?
H7AA C7A H7AB 107.3 . . ?
C8 C7A H7AA 108.1 . . ?
C8 C7A H7AB 108.1 . . ?
N2 C7B H7BA 109.2 . . ?
N2 C7B H7BB 109.2 . . ?
H7BA C7B H7BB 107.9 . . ?
C8 C7B N2 112.3(6) . . ?
C8 C7B H7BA 109.2 . . ?
C8 C7B H7BB 109.2 . . ?
C7A C8 H8AA 109.2 . . ?
C7A C8 H8AB 109.2 . . ?
C7B C8 H8BC 108.6 . . ?
C7B C8 H8BD 108.6 . . ?
H8AA C8 H8AB 107.9 . . ?
H8BC C8 H8BD 107.6 . . ?
O4 C8 C7A 112.0(4) . . ?
O4 C8 C7B 114.6(6) . . ?
O4 C8 H8AA 109.2 . . ?
O4 C8 H8AB 109.2 . . ?
O4 C8 H8BC 108.6 . . ?
O4 C8 H8BD 108.6 . . ?
Mn1 O4 La1 92.23(9) 3_666 . ?
Mn2 O4 La1 110.22(10) . . ?
Mn2 O4 Mn1 90.72(9) . 3_666 ?
C8 O4 La1 119.7(2) . . ?
C8 O4 Mn1 123.2(3) . 3_666 ?
C8 O4 Mn2 115.5(2) . . ?
N2 C9A H9AA 109.6 . . ?
N2 C9A H9AB 109.6 . . ?
N2 C9A C10 110.2(5) . . ?
H9AA C9A H9AB 108.1 . . ?
C10 C9A H9AA 109.6 . . ?
C10 C9A H9AB 109.6 . . ?
N2 C9B H9BA 110.2 . . ?
N2 C9B H9BB 110.2 . . ?
N2 C9B C10 107.6(6) . . ?
H9BA C9B H9BB 108.5 . . ?
C10 C9B H9BA 110.2 . . ?
C10 C9B H9BB 110.2 . . ?
C9A C10 H10A 109.4 . . ?
C9A C10 H10B 109.4 . . ?
C9B C10 H10C 110.3 . . ?
C9B C10 H10D 110.3 . . ?
H10A C10 H10B 108.0 . . ?
H10C C10 H10D 108.5 . . ?
O5 C10 C9A 111.0(4) . . ?
O5 C10 C9B 107.1(4) . . ?
O5 C10 H10A 109.4 . . ?
O5 C10 H10B 109.4 . . ?
O5 C10 H10C 110.3 . . ?
O5 C10 H10D 110.3 . . ?
Mn2 O5 H5 128(4) . . ?
C10 O5 Mn2 120.8(3) . . ?
C10 O5 H5 107(4) . . ?
C11 O6 Mn1 129.0(2) . . ?
C11 O7 La1 136.1(2) . . ?
O6 C11 C12 117.2(3) . . ?
O7 C11 O6 124.5(3) . . ?
O7 C11 C12 118.2(3) . . ?
C13 C12 C11 109.5(3) . . ?
C13 C12 C15 110.1(4) . . ?
C14 C12 C11 105.9(3) . . ?
C14 C12 C13 109.2(4) . . ?
C14 C12 C15 110.1(4) . . ?
C15 C12 C11 111.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 130.3(3) . . ?
C16 O9 La1 134.3(2) . 3_666 ?
O8 C16 C17 116.0(3) . . ?
O9 C16 O8 124.9(3) . . ?
O9 C16 C17 119.1(3) . . ?
C18 C17 C16 112.1(3) . . ?
C18 C17 C19 109.3(4) . . ?
C18 C17 C20 109.4(4) . . ?
C19 C17 C16 106.5(3) . . ?
C20 C17 C16 109.7(3) . . ?
C20 C17 C19 109.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 La1 96.7(2) . . ?
C21 O11 La1 92.8(2) . . ?
O10 C21 La1 58.9(2) . . ?
O10 C21 O11 121.1(4) . . ?
O10 C21 C22 119.7(4) . . ?
O11 C21 La1 62.20(19) . . ?
O11 C21 C22 119.1(4) . . ?
C22 C21 La1 177.1(3) . . ?
C23 C22 C21 111.2(4) . . ?
C23 C22 C24 110.2(4) . . ?
C23 C22 C25 110.2(4) . . ?
C24 C22 C21 105.5(4) . . ?
C25 C22 C21 109.6(4) . . ?
C25 C22 C24 110.0(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 O13 117.1(3) . . ?
O14 N3 O12 121.2(3) . . ?
O14 N3 O13 121.6(4) . . ?
N3 O12 La1 97.6(2) . . ?
N3 O13 La1 96.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.93(2) 1.93(3) 2.802(5) 156(5) 3_666 yes
O3B H3BA O11 0.95 1.88 2.799(12) 161.2 3_666 yes
O5 H5 O11 0.92(2) 1.86(4) 2.622(4) 138(5) 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5254(17)
2 0.4746(17)

####################################################################### 
# 
# 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_4-mn2nd2
_database_code_depnum_ccdc_archive 'CCDC 1560612'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 Nd2 O28'
_chemical_formula_sum            'C50 H98 Mn4 N6 Nd2 O28'
_chemical_formula_weight         1739.58
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.6478(7)
_cell_length_b                   19.1917(10)
_cell_length_c                   14.1773(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.3310(10)
_cell_angle_gamma                90
_cell_volume                     3438.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.822306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0425 before and 0.0300 after correction.
The Ratio of minimum to maximum transmission is 0.8223.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.164
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6155
_reflns_number_total             7708
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+5.2983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7B \\sim N2-C7A \\sim N2-C9B \\sim N2-C9A
 with sigma of 0.02
 N2-C2A \\sim N2-C2B
 with sigma of 0.02
 N1-C1B \\sim N1-C1A
 with sigma of 0.02
 N1-C5B \\sim N1-C5A \\sim N1-C3
 with sigma of 0.02
 C6-C5A \\sim C6-C5B
 with sigma of 0.02
 O3A-C6 \\sim O3B-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5A \\sim O5B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3A, C6, C5A, N1, C1A, C2A, N2, C7A, C8, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn2, O5A, O5B, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7B, C7A, C9B, C9A, C2A, C2B, C1B, C8, C1A, C10, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C1B(0.5)
 H1BA(0.5) H1BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5) H6AA(0.69) H6AB(0.69)
 H6BC(0.31) H6BD(0.31) C7A(0.5) H7AA(0.5) H7AB(0.5) C7B(0.5) H7BA(0.5)
 H7BB(0.5) H8AA(0.61) H8AB(0.61) H8BC(0.39) H8BD(0.39) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H10A(0.61) H10B(0.61) H10C(0.39)
 H10D(0.39) O5A(0.5) H5A(0.5) O5B(0.5) H5B(0.5) C5A(0.69) H5AA(0.69) H5AB(0.69)
 C5B(0.31) H5BA(0.31) H5BB(0.31) O3A(0.69) H3AA(0.69) O3B(0.31) H3BA(0.31)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3A,H3B),
 C4(H4A,H4B), C6(H6AA,H6AB), C6(H6BC,H6BD), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C10(H10A,H10B),
 C10(H10C,H10D), C5A(H5AA,H5AB), C5B(H5BA,H5BB)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 O5A(H5A), O5B(H5B), O3A(H3AA), O3B(H3BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Nd1 Nd 0.31194(2) 0.41774(2) 0.41238(2) 0.01265(6) Uani 1 1 d . . . . .
Mn1 Mn 0.57237(4) 0.45830(3) 0.44703(4) 0.01474(12) Uani 1 1 d . . . . .
Mn2 Mn 0.49074(5) 0.39587(3) 0.63717(4) 0.02192(14) Uani 1 1 d . U . . .
O1 O 0.44244(19) 0.50751(12) 0.42749(16) 0.0139(5) Uani 1 1 d . . . . .
N1 N 0.4966(3) 0.27167(17) 0.6400(2) 0.0353(9) Uani 1 1 d D U . . .
C1A C 0.4371(7) 0.2431(4) 0.7102(5) 0.0179(16) Uiso 0.5 1 d D U P A 1
H1AA H 0.481413 0.236651 0.768730 0.021 Uiso 0.5 1 calc R . P A 1
H1AB H 0.408694 0.197160 0.690024 0.021 Uiso 0.5 1 calc R . P A 1
C2A C 0.3453(7) 0.2941(4) 0.7281(7) 0.032(2) Uiso 0.5 1 d D U P A 1
H2AA H 0.299020 0.295809 0.670153 0.039 Uiso 0.5 1 calc R . P A 1
H2AB H 0.302954 0.274242 0.778807 0.039 Uiso 0.5 1 calc R . P A 1
C1B C 0.3933(9) 0.2512(5) 0.6971(7) 0.039(2) Uiso 0.5 1 d D U P A 2
H1BA H 0.329756 0.256552 0.654540 0.047 Uiso 0.5 1 calc R . P A 2
H1BB H 0.398304 0.201502 0.715571 0.047 Uiso 0.5 1 calc R . P A 2
C2B C 0.3791(8) 0.2945(5) 0.7844(7) 0.040(2) Uiso 0.5 1 d D U P A 2
H2BA H 0.313249 0.281050 0.815153 0.048 Uiso 0.5 1 calc R . P A 2
H2BB H 0.439538 0.287498 0.830046 0.048 Uiso 0.5 1 calc R . P A 2
N2 N 0.3737(3) 0.36660(18) 0.7547(2) 0.0335(9) Uani 1 1 d D U . . .
C3 C 0.4708(3) 0.24911(19) 0.5425(3) 0.0242(9) Uani 1 1 d D . . . .
H3A H 0.392925 0.246589 0.532603 0.029 Uiso 1 1 calc R . . . .
H3B H 0.499786 0.201856 0.532878 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5151(3) 0.29830(18) 0.4709(3) 0.0222(8) Uani 1 1 d . . . . .
H4A H 0.593419 0.297609 0.476379 0.027 Uiso 1 1 calc R . . . .
H4B H 0.493129 0.282910 0.406381 0.027 Uiso 1 1 calc R . . . .
O2 O 0.4780(2) 0.36714(12) 0.48621(18) 0.0173(5) Uani 1 1 d . . . . .
C6 C 0.6768(4) 0.3022(2) 0.7050(4) 0.0441(13) Uani 1 1 d D U . . .
H6AA H 0.653127 0.308859 0.770153 0.053 Uiso 0.69 1 calc R . P A 1
H6AB H 0.751402 0.286574 0.709516 0.053 Uiso 0.69 1 calc R . P A 1
H6BC H 0.721194 0.297657 0.763852 0.053 Uiso 0.31 1 calc R . P A 2
H6BD H 0.720575 0.292460 0.650267 0.053 Uiso 0.31 1 calc R . P A 2
C7A C 0.2976(7) 0.4195(5) 0.7482(6) 0.035(2) Uiso 0.5 1 d D U P A 1
H7AA H 0.326764 0.460861 0.781773 0.042 Uiso 0.5 1 calc R . P A 1
H7AB H 0.235133 0.403852 0.782335 0.042 Uiso 0.5 1 calc R . P A 1
C7B C 0.2603(6) 0.3816(4) 0.7089(6) 0.0271(18) Uiso 0.5 1 d D U P A 2
H7BA H 0.236605 0.340848 0.670898 0.032 Uiso 0.5 1 calc R . P A 2
H7BB H 0.209653 0.388413 0.759550 0.032 Uiso 0.5 1 calc R . P A 2
C8 C 0.2600(3) 0.4421(3) 0.6501(3) 0.0294(10) Uani 1 1 d . U . . .
H8AA H 0.204698 0.409400 0.625908 0.035 Uiso 0.61 1 calc R . P A 1
H8AB H 0.227669 0.488933 0.653728 0.035 Uiso 0.61 1 calc R . P A 1
H8BC H 0.191540 0.444279 0.613738 0.035 Uiso 0.39 1 calc R . P A 2
H8BD H 0.265001 0.483962 0.690754 0.035 Uiso 0.39 1 calc R . P A 2
O4 O 0.3436(2) 0.44414(14) 0.58542(17) 0.0181(5) Uani 1 1 d . U . . .
C9A C 0.4354(7) 0.3668(5) 0.8486(6) 0.035(2) Uiso 0.5 1 d D U P A 1
H9AA H 0.385651 0.363423 0.900498 0.042 Uiso 0.5 1 calc R . P A 1
H9AB H 0.482674 0.325706 0.852211 0.042 Uiso 0.5 1 calc R . P A 1
C9B C 0.3792(6) 0.4125(4) 0.8413(5) 0.0241(16) Uiso 0.5 1 d D U P A 2
H9BA H 0.351133 0.387625 0.896073 0.029 Uiso 0.5 1 calc R . P A 2
H9BB H 0.337178 0.455478 0.830151 0.029 Uiso 0.5 1 calc R . P A 2
C10 C 0.4990(4) 0.4308(2) 0.8601(3) 0.0280(9) Uani 1 1 d . U . . .
H10A H 0.452503 0.470344 0.875656 0.034 Uiso 0.61 1 calc R . P A 1
H10B H 0.552002 0.424815 0.912847 0.034 Uiso 0.61 1 calc R . P A 1
H10C H 0.509708 0.461529 0.915831 0.034 Uiso 0.39 1 calc R . P A 2
H10D H 0.542820 0.388391 0.868843 0.034 Uiso 0.39 1 calc R . P A 2
O5A O 0.5522(8) 0.4458(5) 0.7741(8) 0.0227(19) Uani 0.5 1 d . U P A 1
H5A H 0.611783 0.476007 0.774739 0.027 Uiso 0.5 1 calc R . P A 1
O5B O 0.5211(7) 0.4659(5) 0.7755(8) 0.025(2) Uani 0.5 1 d . U P A 2
H5B H 0.545541 0.512626 0.773706 0.030 Uiso 0.5 1 calc R . P A 2
O6 O 0.5852(2) 0.42345(15) 0.3175(2) 0.0298(7) Uani 1 1 d . . . . .
O7 O 0.4208(2) 0.38545(13) 0.28370(18) 0.0201(6) Uani 1 1 d . . . . .
C11 C 0.5165(3) 0.3916(2) 0.2657(3) 0.0210(8) Uani 1 1 d . . . . .
C12 C 0.5561(3) 0.3543(2) 0.1781(3) 0.0249(9) Uani 1 1 d . . . . .
C13 C 0.6614(4) 0.3840(3) 0.1472(4) 0.0456(14) Uani 1 1 d . . . . .
H13A H 0.714547 0.379912 0.199155 0.068 Uiso 1 1 calc R . . . .
H13B H 0.684987 0.357852 0.092462 0.068 Uiso 1 1 calc R . . . .
H13C H 0.652214 0.433127 0.130069 0.068 Uiso 1 1 calc R . . . .
C14 C 0.4742(4) 0.3608(2) 0.0971(3) 0.0318(10) Uani 1 1 d . . . . .
H14A H 0.465585 0.409946 0.079821 0.048 Uiso 1 1 calc R . . . .
H14B H 0.497787 0.334442 0.042635 0.048 Uiso 1 1 calc R . . . .
H14C H 0.406372 0.342121 0.116738 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5691(4) 0.2777(2) 0.2047(3) 0.0426(12) Uani 1 1 d . . . . .
H15A H 0.621849 0.273327 0.256925 0.064 Uiso 1 1 calc R . . . .
H15B H 0.501174 0.259168 0.224195 0.064 Uiso 1 1 calc R . . . .
H15C H 0.592589 0.251489 0.150091 0.064 Uiso 1 1 calc R . . . .
O8 O 0.1680(2) 0.41251(13) 0.28316(18) 0.0211(6) Uani 1 1 d . . . . .
O9 O 0.2733(2) 0.50332(13) 0.27097(18) 0.0206(6) Uani 1 1 d . . . . .
C16 C 0.1946(3) 0.4672(2) 0.2416(3) 0.0208(8) Uani 1 1 d . . . . .
C17 C 0.1335(3) 0.4888(2) 0.1503(3) 0.0276(9) Uani 1 1 d . . . . .
C18 C 0.1420(5) 0.5675(2) 0.1343(4) 0.0448(13) Uani 1 1 d . . . . .
H18A H 0.216693 0.580683 0.131700 0.067 Uiso 1 1 calc R . . . .
H18B H 0.104880 0.579958 0.074658 0.067 Uiso 1 1 calc R . . . .
H18C H 0.109881 0.592301 0.186387 0.067 Uiso 1 1 calc R . . . .
C19 C 0.1853(5) 0.4497(3) 0.0702(3) 0.0512(15) Uani 1 1 d . . . . .
H19A H 0.259673 0.463751 0.067731 0.077 Uiso 1 1 calc R . . . .
H19B H 0.181224 0.399465 0.081578 0.077 Uiso 1 1 calc R . . . .
H19C H 0.148304 0.461003 0.010089 0.077 Uiso 1 1 calc R . . . .
C20 C 0.0186(4) 0.4674(3) 0.1545(4) 0.0449(13) Uani 1 1 d . . . . .
H20A H -0.014302 0.492528 0.205898 0.067 Uiso 1 1 calc R . . . .
H20B H -0.018627 0.478675 0.094496 0.067 Uiso 1 1 calc R . . . .
H20C H 0.014293 0.417137 0.165985 0.067 Uiso 1 1 calc R . . . .
O10 O 0.8068(2) 0.48887(13) 0.54473(18) 0.0186(5) Uani 1 1 d . . . . .
O11 O 0.7055(2) 0.40884(14) 0.4702(2) 0.0298(7) Uani 1 1 d . . . . .
C21 C 0.7937(3) 0.43023(19) 0.5072(3) 0.0195(8) Uani 1 1 d . . . . .
C22 C 0.8876(3) 0.38169(19) 0.4993(3) 0.0204(8) Uani 1 1 d . . . . .
C23 C 0.8537(4) 0.3069(2) 0.4872(5) 0.0473(14) Uani 1 1 d . . . . .
H23A H 0.916360 0.277313 0.482408 0.071 Uiso 1 1 calc R . . . .
H23B H 0.813939 0.292476 0.541823 0.071 Uiso 1 1 calc R . . . .
H23C H 0.808710 0.302328 0.429641 0.071 Uiso 1 1 calc R . . . .
C24 C 0.9605(4) 0.3875(3) 0.5883(4) 0.0508(15) Uani 1 1 d . . . . .
H24A H 0.983113 0.435968 0.596948 0.076 Uiso 1 1 calc R . . . .
H24B H 0.922084 0.372368 0.643419 0.076 Uiso 1 1 calc R . . . .
H24C H 1.022704 0.357756 0.581447 0.076 Uiso 1 1 calc R . . . .
C25 C 0.9469(4) 0.4045(3) 0.4136(4) 0.0502(15) Uani 1 1 d . . . . .
H25A H 0.968990 0.453126 0.421259 0.075 Uiso 1 1 calc R . . . .
H25B H 1.009388 0.374928 0.407243 0.075 Uiso 1 1 calc R . . . .
H25C H 0.900451 0.400008 0.356813 0.075 Uiso 1 1 calc R . . . .
N3 N 0.2050(3) 0.27957(17) 0.4376(2) 0.0235(7) Uani 1 1 d . . . . .
O12 O 0.1928(2) 0.32996(14) 0.49388(19) 0.0247(6) Uani 1 1 d . . . . .
O13 O 0.2753(2) 0.28656(13) 0.37737(19) 0.0228(6) Uani 1 1 d . . . . .
O14 O 0.1504(3) 0.22675(16) 0.4416(2) 0.0396(8) Uani 1 1 d . . . . .
C5A C 0.6144(5) 0.2490(3) 0.6607(4) 0.0278(13) Uani 0.69 1 d D U P A 1
H5AA H 0.615501 0.207335 0.701915 0.033 Uiso 0.69 1 calc R . P A 1
H5AB H 0.646215 0.235875 0.600614 0.033 Uiso 0.69 1 calc R . P A 1
C5B C 0.5777(9) 0.2522(6) 0.7061(9) 0.024(3) Uiso 0.31 1 d D . P A 2
H5BA H 0.600712 0.204092 0.692168 0.028 Uiso 0.31 1 calc R . P A 2
H5BB H 0.549215 0.252311 0.770083 0.028 Uiso 0.31 1 calc R . P A 2
O3A O 0.6719(3) 0.36646(19) 0.6581(3) 0.0224(8) Uani 0.69 1 d D U P A 1
H3AA H 0.730288 0.393150 0.638384 0.027 Uiso 0.69 1 calc R . P A 1
O3B O 0.6317(7) 0.3668(4) 0.6982(6) 0.0177(18) Uiso 0.31 1 d D . P A 2
H3BA H 0.672412 0.403497 0.726164 0.021 Uiso 0.31 1 calc R . P A 2


_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
Nd1 O1 2.389(2) . ?
Nd1 O2 2.504(2) . ?
Nd1 O4 2.521(2) . ?
Nd1 O7 2.411(2) . ?
Nd1 O8 2.531(3) . ?
Nd1 O9 2.622(3) . ?
Nd1 O10 2.431(2) 3_666 ?
Nd1 O12 2.566(3) . ?
Nd1 O13 2.604(3) . ?
Mn1 O1 1.912(2) 3_666 ?
Mn1 O1 1.906(2) . ?
Mn1 O2 2.202(3) . ?
Mn1 O4 2.211(3) 3_666 ?
Mn1 O6 1.967(3) . ?
Mn1 O11 1.949(3) . ?
Mn2 O1 2.249(2) 3_666 ?
Mn2 N1 2.385(3) . ?
Mn2 N2 2.342(4) . ?
Mn2 O2 2.210(3) . ?
Mn2 O4 2.179(3) . ?
Mn2 O5A 2.273(12) . ?
Mn2 O5B 2.396(11) . ?
Mn2 O3A 2.367(4) . ?
Mn2 O3B 2.028(9) . ?
N1 C1A 1.386(8) . ?
N1 C1B 1.614(10) . ?
N1 C3 1.472(5) . ?
N1 C5A 1.568(7) . ?
N1 C5B 1.411(11) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.546(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2 1.483(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.509(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2 1.447(9) . ?
N2 C7A 1.398(9) . ?
N2 C7B 1.576(8) . ?
N2 C9A 1.515(8) . ?
N2 C9B 1.510(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.511(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.422(4) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C5A 1.422(8) . ?
C6 C5B 1.579(12) . ?
C6 O3A 1.401(5) . ?
C6 O3B 1.365(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.515(10) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.429(9) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 O4 1.428(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10 1.474(10) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10 1.568(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 O5A 1.446(12) . ?
C10 O5B 1.412(11) . ?
O5A H5A 0.9500 . ?
O5B H5B 0.9500 . ?
O6 C11 1.271(5) . ?
O7 C11 1.252(4) . ?
C11 C12 1.535(5) . ?
C12 C13 1.529(6) . ?
C12 C14 1.520(6) . ?
C12 C15 1.524(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.256(4) . ?
O9 C16 1.270(5) . ?
C16 C17 1.538(5) . ?
C17 C18 1.532(6) . ?
C17 C19 1.530(6) . ?
C17 C20 1.514(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.253(4) . ?
O11 C21 1.281(5) . ?
C21 C22 1.517(5) . ?
C22 C23 1.505(6) . ?
C22 C24 1.537(6) . ?
C22 C25 1.518(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.267(4) . ?
N3 O13 1.265(4) . ?
N3 O14 1.228(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
O3A H3AA 0.9500 . ?
O3B H3BA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 71.19(8) . . ?
O1 Nd1 O4 71.70(8) . . ?
O1 Nd1 O7 80.76(8) . . ?
O1 Nd1 O8 124.55(8) . . ?
O1 Nd1 O9 73.94(8) . . ?
O1 Nd1 O10 82.96(8) . 3_666 ?
O1 Nd1 O12 148.11(8) . . ?
O1 Nd1 O13 146.21(8) . . ?
O2 Nd1 O4 64.77(8) . . ?
O2 Nd1 O8 148.57(8) . . ?
O2 Nd1 O9 133.58(8) . . ?
O2 Nd1 O12 93.16(9) . . ?
O2 Nd1 O13 81.05(8) . . ?
O4 Nd1 O8 142.51(8) . . ?
O4 Nd1 O9 129.45(8) . . ?
O4 Nd1 O12 76.51(8) . . ?
O4 Nd1 O13 113.56(8) . . ?
O7 Nd1 O2 73.83(9) . . ?
O7 Nd1 O4 135.63(8) . . ?
O7 Nd1 O8 81.85(9) . . ?
O7 Nd1 O9 71.14(9) . . ?
O7 Nd1 O10 139.14(9) . 3_666 ?
O7 Nd1 O12 122.41(9) . . ?
O7 Nd1 O13 73.14(8) . . ?
O8 Nd1 O9 50.62(8) . . ?
O8 Nd1 O12 83.21(9) . . ?
O8 Nd1 O13 72.94(8) . . ?
O10 Nd1 O2 134.22(8) 3_666 . ?
O10 Nd1 O4 71.57(9) 3_666 . ?
O10 Nd1 O8 77.12(8) 3_666 . ?
O10 Nd1 O9 68.39(8) 3_666 . ?
O10 Nd1 O12 89.51(9) 3_666 . ?
O10 Nd1 O13 130.81(8) 3_666 . ?
O12 Nd1 O9 131.38(9) . . ?
O12 Nd1 O13 49.31(8) . . ?
O13 Nd1 O9 115.70(8) . . ?
O1 Mn1 O1 81.29(11) . 3_666 ?
O1 Mn1 O2 87.55(10) . . ?
O1 Mn1 O2 87.90(10) 3_666 . ?
O1 Mn1 O4 88.22(10) . 3_666 ?
O1 Mn1 O4 88.22(9) 3_666 3_666 ?
O1 Mn1 O6 97.82(11) . . ?
O1 Mn1 O6 179.07(12) 3_666 . ?
O1 Mn1 O11 97.29(12) 3_666 . ?
O1 Mn1 O11 178.58(12) . . ?
O2 Mn1 O4 174.65(10) . 3_666 ?
O6 Mn1 O2 91.81(11) . . ?
O6 Mn1 O4 92.01(11) . 3_666 ?
O11 Mn1 O2 92.52(11) . . ?
O11 Mn1 O4 91.63(11) . 3_666 ?
O11 Mn1 O6 83.60(13) . . ?
O1 Mn2 N1 144.98(12) 3_666 . ?
O1 Mn2 N2 138.32(11) 3_666 . ?
O1 Mn2 O5A 83.1(3) 3_666 . ?
O1 Mn2 O5B 79.7(3) 3_666 . ?
O1 Mn2 O3A 82.52(11) 3_666 . ?
N1 Mn2 O5B 122.9(3) . . ?
N2 Mn2 N1 76.63(14) . . ?
N2 Mn2 O5B 68.7(3) . . ?
N2 Mn2 O3A 119.37(14) . . ?
O2 Mn2 O1 79.91(9) . 3_666 ?
O2 Mn2 N1 76.57(10) . . ?
O2 Mn2 N2 127.30(11) . . ?
O2 Mn2 O5A 160.2(3) . . ?
O2 Mn2 O5B 159.4(3) . . ?
O2 Mn2 O3A 95.40(12) . . ?
O4 Mn2 O1 80.92(9) . 3_666 ?
O4 Mn2 N1 117.14(12) . . ?
O4 Mn2 N2 77.62(12) . . ?
O4 Mn2 O2 75.65(9) . . ?
O4 Mn2 O5A 111.5(2) . . ?
O4 Mn2 O5B 98.3(2) . . ?
O4 Mn2 O3A 162.32(12) . . ?
O5A Mn2 N1 113.4(3) . . ?
O5A Mn2 N2 72.4(3) . . ?
O5A Mn2 O3A 72.4(2) . . ?
O3A Mn2 N1 74.34(14) . . ?
O3B Mn2 N1 72.0(3) . . ?
O3B Mn2 N2 101.6(3) . . ?
O3B Mn2 O2 111.9(3) . . ?
O3B Mn2 O4 169.9(2) . . ?
O3B Mn2 O5B 72.3(3) . . ?
Mn1 O1 Nd1 104.13(10) . . ?
Mn1 O1 Nd1 103.73(10) 3_666 . ?
Mn1 O1 Mn1 98.70(11) . 3_666 ?
Mn1 O1 Mn2 98.57(10) 3_666 3_666 ?
Mn1 O1 Mn2 97.57(10) . 3_666 ?
Mn2 O1 Nd1 145.87(11) 3_666 . ?
C1A N1 Mn2 112.9(4) . . ?
C1A N1 C3 116.9(5) . . ?
C1A N1 C5A 107.2(5) . . ?
C1B N1 Mn2 103.1(4) . . ?
C3 N1 Mn2 105.8(2) . . ?
C3 N1 C1B 104.2(5) . . ?
C3 N1 C5A 105.5(4) . . ?
C5A N1 Mn2 108.0(3) . . ?
C5B N1 Mn2 107.3(5) . . ?
C5B N1 C1B 100.6(7) . . ?
C5B N1 C3 132.3(7) . . ?
N1 C1A H1AA 110.2 . . ?
N1 C1A H1AB 110.2 . . ?
N1 C1A C2A 107.5(6) . . ?
H1AA C1A H1AB 108.5 . . ?
C2A C1A H1AA 110.2 . . ?
C2A C1A H1AB 110.2 . . ?
C1A C2A H2AA 107.9 . . ?
C1A C2A H2AB 107.9 . . ?
H2AA C2A H2AB 107.2 . . ?
N2 C2A C1A 117.4(7) . . ?
N2 C2A H2AA 107.9 . . ?
N2 C2A H2AB 107.9 . . ?
N1 C1B H1BA 108.8 . . ?
N1 C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C2B C1B N1 113.8(7) . . ?
C2B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
C1B C2B H2BA 110.3 . . ?
C1B C2B H2BB 110.3 . . ?
H2BA C2B H2BB 108.5 . . ?
N2 C2B C1B 107.1(7) . . ?
N2 C2B H2BA 110.3 . . ?
N2 C2B H2BB 110.3 . . ?
C2A N2 Mn2 101.4(4) . . ?
C2A N2 C9A 109.7(6) . . ?
C2B N2 Mn2 114.4(5) . . ?
C2B N2 C7B 109.1(6) . . ?
C2B N2 C9B 108.7(6) . . ?
C7A N2 Mn2 103.4(4) . . ?
C7A N2 C2A 120.4(6) . . ?
C7A N2 C9A 112.7(6) . . ?
C7B N2 Mn2 104.7(3) . . ?
C9A N2 Mn2 107.8(4) . . ?
C9B N2 Mn2 115.4(4) . . ?
C9B N2 C7B 103.8(5) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 111.9(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 110.1(3) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Nd1 92.32(9) . . ?
Mn1 O2 Mn2 91.55(9) . . ?
Mn2 O2 Nd1 109.57(10) . . ?
C4 O2 Nd1 125.0(2) . . ?
C4 O2 Mn1 120.9(2) . . ?
C4 O2 Mn2 111.6(2) . . ?
H6AA C6 H6AB 107.6 . . ?
H6BC C6 H6BD 109.1 . . ?
C5A C6 H6AA 108.7 . . ?
C5A C6 H6AB 108.7 . . ?
C5B C6 H6BC 111.2 . . ?
C5B C6 H6BD 111.2 . . ?
O3A C6 H6AA 108.7 . . ?
O3A C6 H6AB 108.7 . . ?
O3A C6 C5A 114.2(5) . . ?
O3B C6 H6BC 111.2 . . ?
O3B C6 H6BD 111.2 . . ?
O3B C6 C5B 102.9(7) . . ?
N2 C7A H7AA 108.0 . . ?
N2 C7A H7AB 108.0 . . ?
N2 C7A C8 117.3(6) . . ?
H7AA C7A H7AB 107.2 . . ?
C8 C7A H7AA 108.0 . . ?
C8 C7A H7AB 108.0 . . ?
N2 C7B H7BA 109.3 . . ?
N2 C7B H7BB 109.3 . . ?
H7BA C7B H7BB 107.9 . . ?
C8 C7B N2 111.7(6) . . ?
C8 C7B H7BA 109.3 . . ?
C8 C7B H7BB 109.3 . . ?
C7A C8 H8AA 109.1 . . ?
C7A C8 H8AB 109.1 . . ?
C7B C8 H8BC 108.7 . . ?
C7B C8 H8BD 108.7 . . ?
H8AA C8 H8AB 107.8 . . ?
H8BC C8 H8BD 107.6 . . ?
O4 C8 C7A 112.6(5) . . ?
O4 C8 C7B 114.4(5) . . ?
O4 C8 H8AA 109.1 . . ?
O4 C8 H8AB 109.1 . . ?
O4 C8 H8BC 108.7 . . ?
O4 C8 H8BD 108.7 . . ?
Mn1 O4 Nd1 91.52(8) 3_666 . ?
Mn2 O4 Nd1 110.00(10) . . ?
Mn2 O4 Mn1 91.09(9) . 3_666 ?
C8 O4 Nd1 121.8(2) . . ?
C8 O4 Mn1 122.1(2) . 3_666 ?
C8 O4 Mn2 114.6(2) . . ?
N2 C9A H9AA 109.4 . . ?
N2 C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C10 C9A N2 111.1(6) . . ?
C10 C9A H9AA 109.4 . . ?
C10 C9A H9AB 109.4 . . ?
N2 C9B H9BA 110.5 . . ?
N2 C9B H9BB 110.5 . . ?
N2 C9B C10 106.4(5) . . ?
H9BA C9B H9BB 108.6 . . ?
C10 C9B H9BA 110.5 . . ?
C10 C9B H9BB 110.5 . . ?
C9A C10 H10A 109.7 . . ?
C9A C10 H10B 109.7 . . ?
C9B C10 H10C 111.6 . . ?
C9B C10 H10D 111.6 . . ?
H10A C10 H10B 108.2 . . ?
H10C C10 H10D 109.4 . . ?
O5A C10 C9A 110.0(7) . . ?
O5A C10 H10A 109.7 . . ?
O5A C10 H10B 109.7 . . ?
O5B C10 C9B 100.7(6) . . ?
O5B C10 H10C 111.6 . . ?
O5B C10 H10D 111.6 . . ?
Mn2 O5A H5A 120.6 . . ?
C10 O5A Mn2 118.8(7) . . ?
C10 O5A H5A 120.6 . . ?
Mn2 O5B H5B 123.3 . . ?
C10 O5B Mn2 113.4(6) . . ?
C10 O5B H5B 123.3 . . ?
C11 O6 Mn1 128.5(2) . . ?
C11 O7 Nd1 135.8(2) . . ?
O6 C11 C12 117.0(3) . . ?
O7 C11 O6 124.8(3) . . ?
O7 C11 C12 118.1(3) . . ?
C13 C12 C11 112.0(3) . . ?
C14 C12 C11 109.7(3) . . ?
C14 C12 C13 109.1(4) . . ?
C14 C12 C15 109.2(4) . . ?
C15 C12 C11 106.6(3) . . ?
C15 C12 C13 110.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Nd1 96.2(2) . . ?
C16 O9 Nd1 91.6(2) . . ?
O8 C16 Nd1 58.71(19) . . ?
O8 C16 O9 121.6(3) . . ?
O8 C16 C17 119.0(3) . . ?
O9 C16 Nd1 62.88(19) . . ?
O9 C16 C17 119.3(3) . . ?
C17 C16 Nd1 176.8(3) . . ?
C18 C17 C16 110.8(4) . . ?
C19 C17 C16 106.0(3) . . ?
C19 C17 C18 109.8(4) . . ?
C20 C17 C16 110.1(3) . . ?
C20 C17 C18 110.3(4) . . ?
C20 C17 C19 109.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Nd1 134.1(2) . 3_666 ?
C21 O11 Mn1 130.2(2) . . ?
O10 C21 O11 124.0(3) . . ?
O10 C21 C22 119.5(3) . . ?
O11 C21 C22 116.4(3) . . ?
C21 C22 C24 109.9(3) . . ?
C21 C22 C25 107.2(3) . . ?
C23 C22 C21 111.9(3) . . ?
C23 C22 C24 108.7(4) . . ?
C23 C22 C25 109.4(4) . . ?
C25 C22 C24 109.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Nd1 57.87(17) . . ?
O13 N3 Nd1 59.57(17) . . ?
O13 N3 O12 116.8(3) . . ?
O14 N3 Nd1 171.8(3) . . ?
O14 N3 O12 121.2(3) . . ?
O14 N3 O13 122.0(3) . . ?
N3 O12 Nd1 97.4(2) . . ?
N3 O13 Nd1 95.7(2) . . ?
N1 C5A H5AA 109.0 . . ?
N1 C5A H5AB 109.0 . . ?
C6 C5A N1 112.9(4) . . ?
C6 C5A H5AA 109.0 . . ?
C6 C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
N1 C5B C6 112.8(8) . . ?
N1 C5B H5BA 109.0 . . ?
N1 C5B H5BB 109.0 . . ?
C6 C5B H5BA 109.0 . . ?
C6 C5B H5BB 109.0 . . ?
H5BA C5B H5BB 107.8 . . ?
Mn2 O3A H3AA 126.5 . . ?
C6 O3A Mn2 107.0(3) . . ?
C6 O3A H3AA 126.5 . . ?
Mn2 O3B H3BA 115.2 . . ?
C6 O3B Mn2 129.6(6) . . ?
C6 O3B H3BA 115.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_15-mn4tb2
_database_code_depnum_ccdc_archive 'CCDC 1560623'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 Mn4 N6 O28 Tb2, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Mn4 N8 O28 Tb2'
_chemical_formula_weight         1970.98
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9252(11)
_cell_length_b                   15.2245(8)
_cell_length_c                   18.7403(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.097(7)
_cell_angle_gamma                90
_cell_volume                     3641.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22518
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.73
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6398
_reflns_number_total             7729
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O5-H5
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.39889(2) 0.66021(2) 0.42513(2) 0.02557(8) Uani 1 1 d . . . . .
Mn1 Mn 0.45742(5) 0.52556(4) 0.56464(3) 0.02351(14) Uani 1 1 d . . . . .
Mn2 Mn 0.66914(5) 0.61848(4) 0.53568(3) 0.02597(15) Uani 1 1 d . . . . .
O1 O 0.5895(2) 0.48361(19) 0.53470(15) 0.0247(6) Uani 1 1 d . . . . .
N1 N 0.7038(3) 0.7422(3) 0.6079(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.7864(4) 0.7939(3) 0.5809(3) 0.0374(11) Uani 1 1 d . . . . .
H1A H 0.855255 0.766225 0.597666 0.045 Uiso 1 1 calc R . . . .
H1B H 0.787911 0.853770 0.601666 0.045 Uiso 1 1 calc R . . . .
C2 C 0.7695(4) 0.8004(3) 0.4994(3) 0.0376(11) Uani 1 1 d . . . . .
H2A H 0.704175 0.833427 0.482789 0.045 Uiso 1 1 calc R . . . .
H2B H 0.828385 0.833331 0.484154 0.045 Uiso 1 1 calc R . . . .
N2 N 0.7624(3) 0.7123(3) 0.4652(2) 0.0315(8) Uani 1 1 d . . . . .
C3 C 0.6018(4) 0.7875(3) 0.6002(3) 0.0361(10) Uani 1 1 d . . . . .
H3A H 0.590229 0.820325 0.554018 0.043 Uiso 1 1 calc R . . . .
H3B H 0.602751 0.830433 0.640010 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5122(4) 0.7233(3) 0.6017(3) 0.0335(10) Uani 1 1 d . . . . .
H4A H 0.520691 0.693389 0.649153 0.040 Uiso 1 1 calc R . . . .
H4B H 0.444859 0.755572 0.595088 0.040 Uiso 1 1 calc R . . . .
O2 O 0.5103(2) 0.6588(2) 0.54514(17) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.7424(4) 0.7177(3) 0.6854(3) 0.0374(11) Uani 1 1 d . . . . .
H5A H 0.788515 0.764693 0.708949 0.045 Uiso 1 1 calc R . . . .
H5B H 0.682054 0.711632 0.711643 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8014(4) 0.6333(3) 0.6888(2) 0.0337(10) Uani 1 1 d . . . . .
H6A H 0.863701 0.638935 0.664517 0.040 Uiso 1 1 calc R . . . .
H6B H 0.824635 0.615528 0.739676 0.040 Uiso 1 1 calc R . . . .
O3 O 0.7293(3) 0.5701(2) 0.65224(18) 0.0322(7) Uani 1 1 d D . . . .
H3 H 0.755(4) 0.521(3) 0.640(3) 0.039 Uiso 1 1 d DR . . . .
C7 C 0.7019(4) 0.7166(3) 0.3908(3) 0.0328(10) Uani 1 1 d . . . . .
H7A H 0.750779 0.727939 0.356114 0.039 Uiso 1 1 calc R . . . .
H7B H 0.652070 0.766372 0.387750 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6416(4) 0.6326(3) 0.3693(2) 0.0296(9) Uani 1 1 d . . . . .
H8A H 0.595363 0.641088 0.322408 0.036 Uiso 1 1 calc R . . . .
H8B H 0.691161 0.584471 0.363744 0.036 Uiso 1 1 calc R . . . .
O4 O 0.5803(2) 0.6100(2) 0.42340(15) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.8697(4) 0.6765(3) 0.4652(3) 0.0374(11) Uani 1 1 d . . . . .
H9A H 0.917334 0.700253 0.507314 0.045 Uiso 1 1 calc R . . . .
H9B H 0.895635 0.696431 0.420916 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8729(4) 0.5774(4) 0.4681(3) 0.0385(11) Uani 1 1 d . . . . .
H10A H 0.834833 0.552124 0.422738 0.046 Uiso 1 1 calc R . . . .
H10B H 0.946215 0.556212 0.474899 0.046 Uiso 1 1 calc R . . . .
O5 O 0.8234(3) 0.5523(2) 0.5282(2) 0.0361(7) Uani 1 1 d D . . . .
H5 H 0.821(5) 0.501(3) 0.545(3) 0.043 Uiso 1 1 d DR . . . .
O6 O 0.3197(3) 0.5724(2) 0.58885(17) 0.0324(7) Uani 1 1 d . . . . .
O7 O 0.2935(3) 0.6883(2) 0.51381(17) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.2753(4) 0.6453(3) 0.5669(2) 0.0283(9) Uani 1 1 d . . . . .
C12 C 0.1954(3) 0.6805(3) 0.6095(2) 0.0287(9) Uani 1 1 d . . . . .
C13 C 0.1770(4) 0.6398(3) 0.6729(3) 0.0346(10) Uani 1 1 d . . . . .
H13 H 0.213528 0.587498 0.689068 0.041 Uiso 1 1 calc R . . . .
C14 C 0.1052(4) 0.6759(4) 0.7123(3) 0.0412(12) Uani 1 1 d . . . . .
H14 H 0.091648 0.647988 0.755280 0.049 Uiso 1 1 calc R . . . .
C15 C 0.0534(4) 0.7524(4) 0.6889(3) 0.0415(12) Uani 1 1 d . . . . .
H15 H 0.004469 0.776956 0.716137 0.050 Uiso 1 1 calc R . . . .
C16 C 0.0718(4) 0.7940(4) 0.6264(3) 0.0404(11) Uani 1 1 d . . . . .
H16 H 0.036568 0.847242 0.611306 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1424(4) 0.7572(3) 0.5856(3) 0.0349(10) Uani 1 1 d . . . . .
H17 H 0.154099 0.784289 0.541928 0.042 Uiso 1 1 calc R . . . .
O8 O 0.5050(2) 0.5323(2) 0.66898(16) 0.0285(6) Uani 1 1 d . . . . .
O9 O 0.6073(2) 0.4123(2) 0.68805(16) 0.0295(6) Uani 1 1 d . . . . .
C18 C 0.5666(3) 0.4795(3) 0.7085(2) 0.0270(9) Uani 1 1 d . . . . .
C19 C 0.5868(4) 0.5031(3) 0.7873(2) 0.0302(9) Uani 1 1 d . . . . .
C20 C 0.5034(4) 0.5206(3) 0.8238(3) 0.0378(11) Uani 1 1 d . . . . .
H20 H 0.433408 0.517726 0.799136 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5238(5) 0.5426(4) 0.8976(3) 0.0479(13) Uani 1 1 d . . . . .
H21 H 0.467424 0.552415 0.923520 0.057 Uiso 1 1 calc R . . . .
C22 C 0.6254(5) 0.5497(4) 0.9319(3) 0.0481(14) Uani 1 1 d . . . . .
H22 H 0.638624 0.565067 0.981684 0.058 Uiso 1 1 calc R . . . .
C23 C 0.7093(5) 0.5350(4) 0.8955(3) 0.0489(14) Uani 1 1 d . . . . .
H23 H 0.779153 0.542346 0.919464 0.059 Uiso 1 1 calc R . . . .
C24 C 0.6896(4) 0.5091(3) 0.8231(3) 0.0378(11) Uani 1 1 d . . . . .
H24 H 0.746318 0.495661 0.798291 0.045 Uiso 1 1 calc R . . . .
O10 O 0.2407(2) 0.7281(2) 0.35960(18) 0.0321(7) Uani 1 1 d . . . . .
O11 O 0.2160(3) 0.5905(2) 0.38978(18) 0.0345(7) Uani 1 1 d . . . . .
C25 C 0.1813(4) 0.6631(3) 0.3590(2) 0.0309(9) Uani 1 1 d . . . . .
C26 C 0.0706(4) 0.6676(3) 0.3228(3) 0.0310(9) Uani 1 1 d . . . . .
C27 C 0.0265(4) 0.7494(3) 0.3017(2) 0.0335(10) Uani 1 1 d . . . . .
H27 H 0.066951 0.801376 0.311602 0.040 Uiso 1 1 calc R . . . .
C28 C -0.0758(4) 0.7547(4) 0.2665(3) 0.0388(11) Uani 1 1 d . . . . .
H28 H -0.105669 0.810291 0.252537 0.047 Uiso 1 1 calc R . . . .
C29 C -0.1343(4) 0.6794(4) 0.2518(3) 0.0427(12) Uani 1 1 d . . . . .
H29 H -0.204016 0.683322 0.226623 0.051 Uiso 1 1 calc R . . . .
C30 C -0.0919(4) 0.5969(4) 0.2736(3) 0.0448(12) Uani 1 1 d . . . . .
H30 H -0.132909 0.545167 0.264107 0.054 Uiso 1 1 calc R . . . .
C31 C 0.0107(4) 0.5917(3) 0.3093(3) 0.0384(11) Uani 1 1 d . . . . .
H31 H 0.039974 0.536293 0.324497 0.046 Uiso 1 1 calc R . . . .
N3 N 0.4504(3) 0.8373(3) 0.3838(2) 0.0351(9) Uani 1 1 d . . . . .
O12 O 0.4542(3) 0.7724(2) 0.34176(19) 0.0362(7) Uani 1 1 d . . . . .
O13 O 0.4353(3) 0.8192(2) 0.4476(2) 0.0410(8) Uani 1 1 d . . . . .
O14 O 0.4601(4) 0.9129(3) 0.3636(2) 0.0563(11) Uani 1 1 d . . . . .
N41 N 0.2463(6) 0.0394(5) 0.6387(4) 0.0766(18) Uani 1 1 d . . . . .
C41 C 0.3017(5) -0.0031(4) 0.6117(3) 0.0532(14) Uani 1 1 d . . . . .
C42 C 0.3735(5) -0.0565(5) 0.5780(4) 0.0593(16) Uani 1 1 d . . . . .
H42A H 0.408026 -0.019803 0.545814 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.334544 -0.103629 0.550065 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.426453 -0.082063 0.615474 0.089 Uiso 1 1 calc GR . . . .


_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 O1 2.313(3) 3_666 ?
Tb1 O2 2.472(3) . ?
Tb1 O4 2.471(3) . ?
Tb1 O7 2.348(3) . ?
Tb1 O9 2.381(3) 3_666 ?
Tb1 O10 2.442(3) . ?
Tb1 O11 2.580(3) . ?
Tb1 O12 2.495(3) . ?
Tb1 O13 2.489(4) . ?
Mn1 O1 1.870(3) 3_666 ?
Mn1 O1 1.985(3) . ?
Mn1 O2 2.190(3) . ?
Mn1 O4 2.140(3) 3_666 ?
Mn1 O6 2.035(3) . ?
Mn1 O8 1.958(3) . ?
Mn2 O1 2.296(3) . ?
Mn2 N1 2.321(4) . ?
Mn2 N2 2.396(4) . ?
Mn2 O2 2.177(3) . ?
Mn2 O3 2.320(3) . ?
Mn2 O4 2.236(3) . ?
Mn2 O5 2.258(3) . ?
N1 C1 1.479(6) . ?
N1 C3 1.475(6) . ?
N1 C5 1.505(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.483(6) . ?
N2 C7 1.490(6) . ?
N2 C9 1.491(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.441(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O3 1.436(5) . ?
O3 H3 0.86(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.424(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.432(6) . ?
O5 H5 0.85(3) . ?
O6 C11 1.286(6) . ?
O7 C11 1.245(6) . ?
C11 C12 1.500(6) . ?
C12 C13 1.394(7) . ?
C12 C17 1.391(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(7) . ?
C17 H17 0.9500 . ?
O8 C18 1.282(5) . ?
O9 C18 1.240(5) . ?
C18 C19 1.501(6) . ?
C19 C20 1.390(7) . ?
C19 C24 1.394(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(7) . ?
C24 H24 0.9500 . ?
O10 C25 1.251(6) . ?
O11 C25 1.295(6) . ?
C25 C26 1.485(7) . ?
C26 C27 1.401(7) . ?
C26 C31 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9500 . ?
N3 O12 1.268(5) . ?
N3 O13 1.272(6) . ?
N3 O14 1.224(5) . ?
N41 C41 1.141(9) . ?
C41 C42 1.451(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 72.38(10) 3_666 . ?
O1 Tb1 O4 72.42(10) 3_666 . ?
O1 Tb1 O7 87.57(11) 3_666 . ?
O1 Tb1 O9 80.94(10) 3_666 3_666 ?
O1 Tb1 O10 124.81(11) 3_666 . ?
O1 Tb1 O11 72.77(10) 3_666 . ?
O1 Tb1 O12 147.34(11) 3_666 . ?
O1 Tb1 O13 149.87(11) 3_666 . ?
O2 Tb1 O11 127.48(11) . . ?
O2 Tb1 O12 113.09(11) . . ?
O2 Tb1 O13 77.70(11) . . ?
O4 Tb1 O2 65.91(10) . . ?
O4 Tb1 O11 134.55(10) . . ?
O4 Tb1 O12 80.64(10) . . ?
O4 Tb1 O13 98.56(12) . . ?
O7 Tb1 O2 71.18(11) . . ?
O7 Tb1 O4 136.33(10) . . ?
O7 Tb1 O9 140.64(12) . 3_666 ?
O7 Tb1 O10 75.26(11) . . ?
O7 Tb1 O11 69.31(12) . . ?
O7 Tb1 O12 125.02(11) . . ?
O7 Tb1 O13 79.54(12) . . ?
O9 Tb1 O2 137.68(10) 3_666 . ?
O9 Tb1 O4 75.12(10) 3_666 . ?
O9 Tb1 O10 80.83(11) 3_666 . ?
O9 Tb1 O11 71.34(11) 3_666 . ?
O9 Tb1 O12 74.46(11) 3_666 . ?
O9 Tb1 O13 125.46(11) 3_666 . ?
O10 Tb1 O2 141.47(11) . . ?
O10 Tb1 O4 147.67(10) . . ?
O10 Tb1 O11 52.05(11) . . ?
O10 Tb1 O12 72.25(11) . . ?
O10 Tb1 O13 78.13(12) . . ?
O12 Tb1 O11 117.56(11) . . ?
O13 Tb1 O11 125.79(12) . . ?
O13 Tb1 O12 51.29(12) . . ?
O1 Mn1 O1 81.51(13) 3_666 . ?
O1 Mn1 O2 87.92(13) 3_666 . ?
O1 Mn1 O2 86.90(12) . . ?
O1 Mn1 O4 86.53(12) . 3_666 ?
O1 Mn1 O4 89.37(12) 3_666 3_666 ?
O1 Mn1 O6 95.22(13) 3_666 . ?
O1 Mn1 O6 176.23(13) . . ?
O1 Mn1 O8 178.59(14) 3_666 . ?
O4 Mn1 O2 173.20(12) 3_666 . ?
O6 Mn1 O2 91.13(13) . . ?
O6 Mn1 O4 95.33(13) . 3_666 ?
O8 Mn1 O1 98.67(13) . . ?
O8 Mn1 O2 93.49(13) . . ?
O8 Mn1 O4 89.25(12) . 3_666 ?
O8 Mn1 O6 84.65(13) . . ?
O1 Mn2 N1 140.82(13) . . ?
O1 Mn2 N2 142.47(12) . . ?
O1 Mn2 O3 78.84(11) . . ?
N1 Mn2 N2 76.71(14) . . ?
O2 Mn2 O1 79.95(11) . . ?
O2 Mn2 N1 79.68(13) . . ?
O2 Mn2 N2 116.08(13) . . ?
O2 Mn2 O3 101.11(12) . . ?
O2 Mn2 O4 75.07(12) . . ?
O2 Mn2 O5 169.86(13) . . ?
O3 Mn2 N1 72.75(13) . . ?
O3 Mn2 N2 125.84(13) . . ?
O4 Mn2 O1 77.14(11) . . ?
O4 Mn2 N1 128.24(13) . . ?
O4 Mn2 N2 75.19(12) . . ?
O4 Mn2 O3 155.99(12) . . ?
O4 Mn2 O5 104.08(13) . . ?
O5 Mn2 O1 90.00(12) . . ?
O5 Mn2 N1 107.89(14) . . ?
O5 Mn2 N2 72.90(13) . . ?
O5 Mn2 O3 75.45(13) . . ?
Mn1 O1 Tb1 104.33(13) 3_666 3_666 ?
Mn1 O1 Tb1 103.14(12) . 3_666 ?
Mn1 O1 Mn1 98.50(13) 3_666 . ?
Mn1 O1 Mn2 96.58(12) . . ?
Mn1 O1 Mn2 98.58(12) 3_666 . ?
Mn2 O1 Tb1 146.95(14) . 3_666 ?
C1 N1 Mn2 108.4(3) . . ?
C1 N1 C5 108.3(4) . . ?
C3 N1 Mn2 103.6(3) . . ?
C3 N1 C1 113.6(4) . . ?
C3 N1 C5 111.4(4) . . ?
C5 N1 Mn2 111.4(3) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.6(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C2 C1 111.5(4) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C2 N2 Mn2 107.7(3) . . ?
C2 N2 C7 110.6(4) . . ?
C2 N2 C9 109.7(4) . . ?
C7 N2 Mn2 107.9(3) . . ?
C7 N2 C9 111.5(4) . . ?
C9 N2 Mn2 109.4(3) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.6(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.4(4) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Tb1 90.41(11) . . ?
Mn2 O2 Tb1 110.47(13) . . ?
Mn2 O2 Mn1 94.33(12) . . ?
C4 O2 Tb1 127.1(3) . . ?
C4 O2 Mn1 118.5(3) . . ?
C4 O2 Mn2 110.2(3) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 N1 110.2(4) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
O3 C6 C5 105.5(4) . . ?
O3 C6 H6A 110.6 . . ?
O3 C6 H6B 110.6 . . ?
Mn2 O3 H3 96(4) . . ?
C6 O3 Mn2 109.4(3) . . ?
C6 O3 H3 118(4) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.5(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O4 C8 C7 109.6(4) . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
Mn1 O4 Tb1 93.73(11) 3_666 . ?
Mn1 O4 Mn2 92.81(11) 3_666 . ?
Mn2 O4 Tb1 108.48(12) . . ?
C8 O4 Tb1 124.8(3) . . ?
C8 O4 Mn1 118.0(3) . 3_666 ?
C8 O4 Mn2 113.3(2) . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
N2 C9 C10 112.7(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.6 . . ?
O5 C10 C9 106.4(4) . . ?
O5 C10 H10A 110.5 . . ?
O5 C10 H10B 110.5 . . ?
Mn2 O5 H5 108(4) . . ?
C10 O5 Mn2 116.0(3) . . ?
C10 O5 H5 126(4) . . ?
C11 O6 Mn1 126.4(3) . . ?
C11 O7 Tb1 132.4(3) . . ?
O6 C11 C12 116.6(4) . . ?
O7 C11 O6 125.3(4) . . ?
O7 C11 C12 118.0(4) . . ?
C13 C12 C11 121.2(4) . . ?
C17 C12 C11 118.4(4) . . ?
C17 C12 C13 120.4(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 119.5(5) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 O8 Mn1 127.8(3) . . ?
C18 O9 Tb1 134.6(3) . 3_666 ?
O8 C18 C19 114.5(4) . . ?
O9 C18 O8 126.5(4) . . ?
O9 C18 C19 119.1(4) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 C24 120.3(4) . . ?
C24 C19 C18 119.6(4) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(5) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 119.9(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 O10 Tb1 97.7(3) . . ?
C25 O11 Tb1 90.1(3) . . ?
O10 C25 Tb1 56.9(2) . . ?
O10 C25 O11 120.2(4) . . ?
O10 C25 C26 120.9(4) . . ?
O11 C25 Tb1 63.3(2) . . ?
O11 C25 C26 118.9(4) . . ?
C26 C25 Tb1 177.6(3) . . ?
C27 C26 C25 119.2(4) . . ?
C31 C26 C25 120.9(4) . . ?
C31 C26 C27 119.8(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(5) . . ?
C30 C31 H31 119.9 . . ?
O12 N3 Tb1 58.5(2) . . ?
O12 N3 O13 116.3(4) . . ?
O13 N3 Tb1 58.3(2) . . ?
O14 N3 Tb1 172.7(4) . . ?
O14 N3 O12 121.6(4) . . ?
O14 N3 O13 122.2(4) . . ?
N3 O12 Tb1 95.8(3) . . ?
N3 O13 Tb1 96.0(3) . . ?
N41 C41 C42 179.2(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.86(3) 1.84(4) 2.696(5) 169(6) 3_666 yes
O5 H5 O11 0.85(3) 1.96(4) 2.756(5) 157(6) 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_13-mn4y2
_database_code_depnum_ccdc_archive 'CCDC 1560621'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Y2, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Mn4 N9 O28 Y2'
_chemical_formula_weight         1752.09
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8255(17)
_cell_length_b                   13.9078(9)
_cell_length_c                   22.4894(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.156(1)
_cell_angle_gamma                90
_cell_volume                     7529.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0626 before and 0.0291 after correction.
The Ratio of minimum to maximum transmission is 0.7552.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.122
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7495
_reflns_number_total             8521
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+11.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3B-H3BA = O3A-H3AA
 0.88 with sigma of 0.04
 C20C-C17 \\sim C20A-C17 \\sim C20B-C17 \\sim C18C-C17 \\sim C18A-C17 \\sim
C18B-C17 \\sim C19C-C17 ~
 C19A-C17 \\sim C19B-C17
 with sigma of 0.02
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
 O3A-C6A \\sim O3B-C6B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5, C6A, C6B, O3B, O3A, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C16, C17, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
{C16, C17, C18C, C19C, C20C} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16, C17, C18A, C19A, C20A}
5. Others
 Fixed Sof: H5AA(0.5) H5AB(0.5) H5BC(0.5) H5BD(0.5) C6A(0.44) H6AA(0.44)
 H6AB(0.44) O3B(0.56) H3AA(0.56) C6B(0.56) H6BA(0.56) H6BB(0.56) O3A(0.44)
 H3BA(0.44) C18A(0.52) H18A(0.52) H18B(0.52) H18C(0.52) C19A(0.52) H19A(0.52)
 H19B(0.52) H19C(0.52) C20A(0.52) H20A(0.52) H20B(0.52) H20C(0.52) C18B(0.36)
 H18D(0.36) H18E(0.36) H18F(0.36) C19B(0.36) H19D(0.36) H19E(0.36) H19F(0.36)
 C20B(0.36) H20D(0.36) H20E(0.36) H20F(0.36) C18C(0.12) H18G(0.12) H18H(0.12)
 H18I(0.12) C19C(0.12) H19G(0.12) H19H(0.12) H19I(0.12) C20C(0.12) H20G(0.12)
 H20H(0.12) H20I(0.12)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C18C(H18G,H18H,H18I), C19C(H19G,
 H19H,H19I), C20C(H20G,H20H,H20I), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C) 
 It was not possible to refine the corresponding hydrogens on C34 (which is
 on a twofold axis), as the positions of the hydrogens oscillated rather than
 converging.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.18137(2) 0.33139(2) 0.38295(2) 0.01866(7) Uani 1 1 d . . . . .
Mn1 Mn 0.29776(2) 0.30294(3) 0.49196(2) 0.01813(9) Uani 1 1 d . . . . .
Mn2 Mn 0.26815(2) 0.10761(3) 0.41797(2) 0.02085(9) Uani 1 1 d . U . . .
O1 O 0.22056(7) 0.32342(11) 0.48671(7) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.30368(9) 0.10409(16) 0.32841(10) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.26594(13) 0.0437(2) 0.28163(13) 0.0334(6) Uani 1 1 d . . . . .
H1A H 0.286447 0.020480 0.251825 0.040 Uiso 1 1 calc R . . . .
H1B H 0.234678 0.083912 0.259011 0.040 Uiso 1 1 calc R . . . .
C2 C 0.24297(13) -0.0414(2) 0.30863(13) 0.0328(6) Uani 1 1 d . . . . .
H2A H 0.215836 -0.075265 0.275719 0.039 Uiso 1 1 calc R . . . .
H2B H 0.273575 -0.086643 0.325906 0.039 Uiso 1 1 calc R . . . .
N2 N 0.21551(9) -0.01288(15) 0.35731(10) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.30269(12) 0.20523(19) 0.30693(12) 0.0277(6) Uani 1 1 d . . . . .
H3A H 0.266455 0.218119 0.277903 0.033 Uiso 1 1 calc R . . . .
H3B H 0.332060 0.213964 0.284526 0.033 Uiso 1 1 calc R . . . .
C4 C 0.31154(11) 0.27734(19) 0.35897(12) 0.0242(5) Uani 1 1 d . . . . .
H4A H 0.350000 0.271855 0.384563 0.029 Uiso 1 1 calc R . . . .
H4B H 0.306377 0.343315 0.342004 0.029 Uiso 1 1 calc R . . . .
O2 O 0.27320(7) 0.26044(12) 0.39585(7) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.36086(14) 0.0660(3) 0.34513(15) 0.0475(8) Uani 1 1 d D U . . .
H5AA H 0.359553 -0.002471 0.332761 0.057 Uiso 0.5 1 calc R . . A 1
H5AB H 0.382858 0.100662 0.320677 0.057 Uiso 0.5 1 calc R . . A 1
H5BC H 0.364699 0.018168 0.313805 0.057 Uiso 0.5 1 calc R . . B 2
H5BD H 0.386766 0.119416 0.343357 0.057 Uiso 0.5 1 calc R . . B 2
C6A C 0.3897(3) 0.0721(7) 0.4080(3) 0.0396(17) Uani 0.44 1 d D U . C 1
H6AA H 0.421343 0.026546 0.416239 0.047 Uiso 0.44 1 calc R . . C 1
H6AB H 0.404850 0.137810 0.416971 0.047 Uiso 0.44 1 calc R . . C 1
O3B O 0.3624(5) 0.0808(6) 0.4507(5) 0.0351(19) Uani 0.56 1 d D U . C 2
H3AA H 0.366(3) 0.035(5) 0.483(2) 0.042 Uiso 0.56 1 d DR . . D 1
C6B C 0.3782(2) 0.0205(4) 0.4058(3) 0.0328(12) Uani 0.56 1 d D U . C 2
H6BA H 0.360415 -0.043296 0.404862 0.039 Uiso 0.56 1 calc R . . C 2
H6BB H 0.419020 0.011270 0.416771 0.039 Uiso 0.56 1 calc R . . C 2
O3A O 0.3543(6) 0.0504(8) 0.4470(6) 0.032(2) Uani 0.44 1 d D U . C 1
H3BA H 0.373(4) 0.062(6) 0.486(2) 0.039 Uiso 0.44 1 d DR . . E 2
C7 C 0.16133(11) 0.03513(19) 0.33252(12) 0.0281(6) Uani 1 1 d . . . . .
H7A H 0.132812 -0.014029 0.315771 0.034 Uiso 1 1 calc R . . . .
H7B H 0.164365 0.078388 0.298535 0.034 Uiso 1 1 calc R . . . .
C8 C 0.14305(10) 0.09337(18) 0.38185(12) 0.0247(5) Uani 1 1 d . . . . .
H8A H 0.107759 0.126956 0.363386 0.030 Uiso 1 1 calc R . . . .
H8B H 0.136495 0.049494 0.414030 0.030 Uiso 1 1 calc R . . . .
O4 O 0.18445(7) 0.16193(12) 0.40860(8) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.20866(12) -0.09885(19) 0.39384(13) 0.0309(6) Uani 1 1 d . . . . .
H9A H 0.201655 -0.155981 0.366783 0.037 Uiso 1 1 calc R . . . .
H9B H 0.176114 -0.089762 0.411382 0.037 Uiso 1 1 calc R . . . .
C10 C 0.25970(13) -0.11561(19) 0.44487(13) 0.0319(6) Uani 1 1 d . . . . .
H10A H 0.253966 -0.170201 0.470893 0.038 Uiso 1 1 calc R . . . .
H10B H 0.292223 -0.129610 0.428136 0.038 Uiso 1 1 calc R . . . .
O5 O 0.26773(10) -0.02898(14) 0.47900(10) 0.0386(5) Uani 1 1 d D . . . .
H5 H 0.2966(12) -0.031(3) 0.5059(15) 0.046 Uiso 1 1 d DR . . . .
O6 O 0.31627(7) 0.43331(13) 0.46908(8) 0.0268(4) Uani 1 1 d . . . . .
O7 O 0.24329(7) 0.46059(12) 0.39055(8) 0.0256(4) Uani 1 1 d . . . . .
C11 C 0.28919(11) 0.48323(18) 0.42430(12) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.31733(11) 0.57547(19) 0.40914(12) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.35660(14) 0.6181(2) 0.46655(14) 0.0400(7) Uani 1 1 d . . . . .
H13A H 0.384700 0.570223 0.484971 0.060 Uiso 1 1 calc R . . . .
H13B H 0.374926 0.675208 0.455147 0.060 Uiso 1 1 calc R . . . .
H13C H 0.335269 0.636126 0.496188 0.060 Uiso 1 1 calc R . . . .
C14 C 0.35158(12) 0.5456(2) 0.36369(14) 0.0344(6) Uani 1 1 d . . . . .
H14A H 0.379594 0.498227 0.383077 0.052 Uiso 1 1 calc R . . . .
H14B H 0.326926 0.517383 0.327082 0.052 Uiso 1 1 calc R . . . .
H14C H 0.370043 0.602319 0.351944 0.052 Uiso 1 1 calc R . . . .
C15 C 0.27343(13) 0.6492(2) 0.38006(14) 0.0357(7) Uani 1 1 d . . . . .
H15A H 0.248524 0.621462 0.343446 0.053 Uiso 1 1 calc R . . . .
H15B H 0.251924 0.667328 0.409525 0.053 Uiso 1 1 calc R . . . .
H15C H 0.291581 0.706410 0.368484 0.053 Uiso 1 1 calc R . . . .
O8 O 0.37648(7) 0.27652(14) 0.49909(8) 0.0286(4) Uani 1 1 d . . . . .
O9 O 0.40320(7) 0.20497(13) 0.59059(8) 0.0272(4) Uani 1 1 d . . . . .
C16 C 0.41300(10) 0.24381(18) 0.54420(12) 0.0244(5) Uani 1 1 d D . . . .
C17 C 0.47361(11) 0.2572(2) 0.54063(13) 0.0343(6) Uani 1 1 d D . . . .
C18A C 0.5091(3) 0.1720(5) 0.5671(4) 0.0457(19) Uiso 0.52 1 d D . . F 1
H18A H 0.547383 0.182962 0.564125 0.069 Uiso 0.52 1 calc R . . F 1
H18B H 0.508641 0.163948 0.610285 0.069 Uiso 0.52 1 calc R . . F 1
H18C H 0.494464 0.113908 0.544202 0.069 Uiso 0.52 1 calc R . . F 1
C19A C 0.4768(3) 0.2722(6) 0.4737(3) 0.0349(15) Uiso 0.52 1 d D . . F 1
H19A H 0.453748 0.327466 0.456307 0.052 Uiso 0.52 1 calc R . . F 1
H19B H 0.515370 0.284285 0.472557 0.052 Uiso 0.52 1 calc R . . F 1
H19C H 0.463137 0.214501 0.449765 0.052 Uiso 0.52 1 calc R . . F 1
C20A C 0.4942(3) 0.3487(5) 0.5783(4) 0.0452(17) Uiso 0.52 1 d D . . F 1
H20A H 0.470765 0.403346 0.560630 0.068 Uiso 0.52 1 calc R . . F 1
H20B H 0.491997 0.339042 0.620821 0.068 Uiso 0.52 1 calc R . . F 1
H20C H 0.532731 0.361661 0.577346 0.068 Uiso 0.52 1 calc R . . F 1
C18B C 0.5010(4) 0.1530(6) 0.5477(5) 0.044(3) Uiso 0.36 1 d D . . F 2
H18D H 0.482830 0.113108 0.512598 0.066 Uiso 0.36 1 calc R . . F 2
H18E H 0.540696 0.158555 0.549137 0.066 Uiso 0.36 1 calc R . . F 2
H18F H 0.496476 0.123252 0.585643 0.066 Uiso 0.36 1 calc R . . F 2
C19B C 0.4789(4) 0.3075(7) 0.4824(4) 0.035(2) Uiso 0.36 1 d D . . F 2
H19D H 0.460080 0.269330 0.446725 0.052 Uiso 0.36 1 calc R . . F 2
H19E H 0.461664 0.371229 0.480165 0.052 Uiso 0.36 1 calc R . . F 2
H19F H 0.518231 0.314330 0.482800 0.052 Uiso 0.36 1 calc R . . F 2
C20B C 0.5028(4) 0.3168(8) 0.5956(4) 0.045(2) Uiso 0.36 1 d D . . F 2
H20D H 0.499537 0.284648 0.633368 0.068 Uiso 0.36 1 calc R . . F 2
H20E H 0.542121 0.323601 0.595816 0.068 Uiso 0.36 1 calc R . . F 2
H20F H 0.485555 0.380501 0.593180 0.068 Uiso 0.36 1 calc R . . F 2
C18C C 0.5163(8) 0.2171(19) 0.5948(9) 0.041(6) Uiso 0.12 1 d D . . F 3
H18G H 0.509533 0.242843 0.632927 0.061 Uiso 0.12 1 calc R . . F 3
H18H H 0.513490 0.146852 0.594984 0.061 Uiso 0.12 1 calc R . . F 3
H18I H 0.553613 0.235733 0.591739 0.061 Uiso 0.12 1 calc R . . F 3
C19C C 0.4808(10) 0.221(2) 0.4785(8) 0.044(7) Uiso 0.12 1 d D . . F 3
H19G H 0.452048 0.249357 0.445422 0.066 Uiso 0.12 1 calc R . . F 3
H19H H 0.517554 0.239624 0.473655 0.066 Uiso 0.12 1 calc R . . F 3
H19I H 0.477431 0.150744 0.476900 0.066 Uiso 0.12 1 calc R . . F 3
C20C C 0.4825(12) 0.3680(10) 0.5400(16) 0.064(9) Uiso 0.12 1 d D . . F 3
H20G H 0.455405 0.396300 0.505278 0.096 Uiso 0.12 1 calc R . . F 3
H20H H 0.477586 0.395783 0.578348 0.096 Uiso 0.12 1 calc R . . F 3
H20I H 0.520189 0.381632 0.535925 0.096 Uiso 0.12 1 calc R . . F 3
O10 O 0.11996(8) 0.45520(14) 0.33257(9) 0.0337(4) Uani 1 1 d . . . . .
O11 O 0.14337(8) 0.48105(14) 0.43162(9) 0.0334(4) Uani 1 1 d . . . . .
C21 C 0.11866(11) 0.5068(2) 0.37745(13) 0.0285(6) Uani 1 1 d . . . . .
C22 C 0.08607(13) 0.6015(2) 0.36743(14) 0.0347(7) Uani 1 1 d . . . . .
C23 C 0.02630(15) 0.5783(3) 0.3658(2) 0.0719(13) Uani 1 1 d . . . . .
H23A H 0.024237 0.549175 0.404882 0.108 Uiso 1 1 calc R . . . .
H23B H 0.004236 0.637506 0.359216 0.108 Uiso 1 1 calc R . . . .
H23C H 0.011648 0.533140 0.332319 0.108 Uiso 1 1 calc R . . . .
C24 C 0.10923(18) 0.6715(3) 0.4202(2) 0.0621(11) Uani 1 1 d . . . . .
H24A H 0.148010 0.686514 0.421255 0.093 Uiso 1 1 calc R . . . .
H24B H 0.087249 0.730789 0.414036 0.093 Uiso 1 1 calc R . . . .
H24C H 0.107222 0.641818 0.459169 0.093 Uiso 1 1 calc R . . . .
C25 C 0.0907(2) 0.6467(3) 0.3076(2) 0.0817(16) Uani 1 1 d . . . . .
H25A H 0.129707 0.661242 0.309558 0.123 Uiso 1 1 calc R . . . .
H25B H 0.076351 0.601943 0.273767 0.123 Uiso 1 1 calc R . . . .
H25C H 0.068940 0.706309 0.300664 0.123 Uiso 1 1 calc R . . . .
N3 N 0.15445(10) 0.30190(16) 0.25201(10) 0.0284(5) Uani 1 1 d . . . . .
O12 O 0.12976(8) 0.25641(14) 0.28625(9) 0.0332(4) Uani 1 1 d . . . . .
O13 O 0.19666(8) 0.34973(14) 0.27901(9) 0.0310(4) Uani 1 1 d . . . . .
O14 O 0.13849(11) 0.29991(18) 0.19603(9) 0.0505(6) Uani 1 1 d . . . . .
N31 N 0.4216(3) 0.3412(5) 0.2909(3) 0.147(3) Uani 1 1 d . . . . .
C31 C 0.4615(3) 0.3775(4) 0.3135(3) 0.0853(16) Uani 1 1 d . . . . .
C32 C 0.5132(2) 0.4225(4) 0.3427(3) 0.0950(17) Uani 1 1 d . . . . .
H32A H 0.544081 0.380721 0.339233 0.143 Uiso 1 1 calc GR . . . .
H32B H 0.514614 0.433423 0.386112 0.143 Uiso 1 1 calc GR . . . .
H32C H 0.516303 0.484248 0.322752 0.143 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6231(4) 0.250000 0.0816(16) Uani 1 2 d S T P . .
C33 C 0.500000 0.7043(5) 0.250000 0.0603(14) Uani 1 2 d S T P . .
C34 C 0.500000 0.8100(4) 0.250000 0.0673(16) Uani 1 2 d S T 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
Y1 O1 2.3010(16) . ?
Y1 O2 2.4355(16) . ?
Y1 O4 2.4232(17) . ?
Y1 O7 2.3435(17) . ?
Y1 O9 2.3727(17) 7_556 ?
Y1 O10 2.3933(19) . ?
Y1 O11 2.632(2) . ?
Y1 O12 2.4689(19) . ?
Y1 O13 2.4711(19) . ?
Mn1 O1 1.9056(16) 7_556 ?
Mn1 O1 1.9125(16) . ?
Mn1 O2 2.1790(17) . ?
Mn1 O4 2.2253(17) 7_556 ?
Mn1 O6 1.9696(18) . ?
Mn1 O8 1.9563(18) . ?
Mn2 O1 2.3023(17) 7_556 ?
Mn2 N1 2.389(2) . ?
Mn2 N2 2.346(2) . ?
Mn2 O2 2.1935(17) . ?
Mn2 O3B 2.304(13) . ?
Mn2 O3A 2.224(15) . ?
Mn2 O4 2.1721(17) . ?
Mn2 O5 2.345(2) . ?
N1 C1 1.485(4) . ?
N1 C3 1.486(3) . ?
N1 C5 1.475(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.478(3) . ?
N2 C7 1.483(3) . ?
N2 C9 1.484(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.426(3) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.423(8) . ?
C5 C6B 1.469(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.418(11) . ?
O3B C6B 1.441(9) . ?
O3B H3BA 0.83(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O3A H3AA 0.81(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.423(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.505(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.416(3) . ?
O5 H5 0.82(3) . ?
O6 C11 1.272(3) . ?
O7 C11 1.245(3) . ?
C11 C12 1.538(3) . ?
C12 C13 1.534(4) . ?
C12 C14 1.538(4) . ?
C12 C15 1.523(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.268(3) . ?
O9 C16 1.250(3) . ?
C16 C17 1.538(4) . ?
C17 C18A 1.510(7) . ?
C17 C19A 1.540(6) . ?
C17 C20A 1.544(7) . ?
C17 C18B 1.593(8) . ?
C17 C19B 1.517(8) . ?
C17 C20B 1.517(8) . ?
C17 C18C 1.513(12) . ?
C17 C19C 1.536(12) . ?
C17 C20C 1.557(13) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
O10 C21 1.245(3) . ?
O11 C21 1.274(3) . ?
C21 C22 1.534(4) . ?
C22 C23 1.510(5) . ?
C22 C24 1.534(5) . ?
C22 C25 1.515(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.265(3) . ?
N3 O13 1.264(3) . ?
N3 O14 1.224(3) . ?
N31 C31 1.116(7) . ?
C31 C32 1.436(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.129(8) . ?
C33 C34 1.470(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 73.04(6) . . ?
O1 Y1 O4 74.38(6) . . ?
O1 Y1 O7 81.71(6) . . ?
O1 Y1 O9 85.17(6) . 7_556 ?
O1 Y1 O10 125.25(6) . . ?
O1 Y1 O11 73.85(6) . . ?
O1 Y1 O12 150.76(6) . . ?
O1 Y1 O13 147.11(6) . . ?
O2 Y1 O11 133.73(6) . . ?
O2 Y1 O12 101.70(6) . . ?
O2 Y1 O13 78.39(6) . . ?
O4 Y1 O2 66.63(6) . . ?
O4 Y1 O11 131.60(6) . . ?
O4 Y1 O12 77.19(6) . . ?
O4 Y1 O13 108.81(6) . . ?
O7 Y1 O2 73.97(6) . . ?
O7 Y1 O4 138.28(6) . . ?
O7 Y1 O9 138.59(6) . 7_556 ?
O7 Y1 O10 79.25(7) . . ?
O7 Y1 O11 70.04(6) . . ?
O7 Y1 O12 125.31(6) . . ?
O7 Y1 O13 74.94(6) . . ?
O9 Y1 O2 138.05(6) 7_556 . ?
O9 Y1 O4 73.22(6) 7_556 . ?
O9 Y1 O10 76.81(7) 7_556 . ?
O9 Y1 O11 68.60(6) 7_556 . ?
O9 Y1 O12 80.24(6) 7_556 . ?
O9 Y1 O13 127.54(6) 7_556 . ?
O10 Y1 O2 144.81(6) . . ?
O10 Y1 O4 142.36(6) . . ?
O10 Y1 O11 51.41(6) . . ?
O10 Y1 O12 75.74(7) . . ?
O10 Y1 O13 72.87(7) . . ?
O12 Y1 O11 122.61(6) . . ?
O12 Y1 O13 51.47(6) . . ?
O13 Y1 O11 117.74(6) . . ?
O1 Mn1 O1 81.71(7) 7_556 . ?
O1 Mn1 O2 88.48(7) 7_556 . ?
O1 Mn1 O2 86.92(7) . . ?
O1 Mn1 O4 87.16(7) 7_556 7_556 ?
O1 Mn1 O4 88.79(7) . 7_556 ?
O1 Mn1 O6 98.11(7) . . ?
O1 Mn1 O6 179.44(8) 7_556 . ?
O1 Mn1 O8 177.46(8) . . ?
O1 Mn1 O8 95.81(8) 7_556 . ?
O2 Mn1 O4 174.28(6) . 7_556 ?
O6 Mn1 O2 90.98(7) . . ?
O6 Mn1 O4 93.36(7) . 7_556 ?
O8 Mn1 O2 93.55(7) . . ?
O8 Mn1 O4 90.58(7) . 7_556 ?
O8 Mn1 O6 84.38(8) . . ?
O1 Mn2 N1 143.87(7) 7_556 . ?
O1 Mn2 N2 139.70(7) 7_556 . ?
O1 Mn2 O3B 83.5(2) 7_556 . ?
O1 Mn2 O5 79.02(6) 7_556 . ?
N2 Mn2 N1 76.30(8) . . ?
O2 Mn2 O1 78.85(6) . 7_556 ?
O2 Mn2 N1 77.01(7) . . ?
O2 Mn2 N2 127.94(7) . . ?
O2 Mn2 O3B 96.8(2) . . ?
O2 Mn2 O3A 108.0(3) . . ?
O2 Mn2 O5 157.87(7) . . ?
O3B Mn2 N1 73.2(3) . . ?
O3B Mn2 N2 116.62(19) . . ?
O3B Mn2 O5 80.3(2) . . ?
O3A Mn2 O1 89.2(3) . 7_556 ?
O3A Mn2 N1 73.3(3) . . ?
O3A Mn2 N2 105.9(3) . . ?
O3A Mn2 O5 71.4(3) . . ?
O4 Mn2 O1 80.86(6) . 7_556 ?
O4 Mn2 N1 117.84(7) . . ?
O4 Mn2 N2 78.96(7) . . ?
O4 Mn2 O2 75.37(6) . . ?
O4 Mn2 O3B 163.6(2) . . ?
O4 Mn2 O3A 168.8(3) . . ?
O4 Mn2 O5 101.39(7) . . ?
O5 Mn2 N1 122.16(8) . . ?
O5 Mn2 N2 71.35(7) . . ?
Y1 O1 Mn2 148.14(8) . 7_556 ?
Mn1 O1 Y1 103.80(7) . . ?
Mn1 O1 Y1 103.42(7) 7_556 . ?
Mn1 O1 Mn1 98.30(7) 7_556 . ?
Mn1 O1 Mn2 97.59(7) 7_556 7_556 ?
Mn1 O1 Mn2 96.47(7) . 7_556 ?
C1 N1 Mn2 108.04(16) . . ?
C3 N1 Mn2 105.94(15) . . ?
C3 N1 C1 110.3(2) . . ?
C5 N1 Mn2 108.86(17) . . ?
C5 N1 C1 112.2(2) . . ?
C5 N1 C3 111.2(2) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.2(2) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.26(16) . . ?
C2 N2 C7 112.5(2) . . ?
C2 N2 C9 109.3(2) . . ?
C7 N2 Mn2 102.82(15) . . ?
C7 N2 C9 110.8(2) . . ?
C9 N2 Mn2 112.12(16) . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 112.8(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.4(2) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Y1 92.00(6) . . ?
Mn1 O2 Mn2 93.19(6) . . ?
Mn2 O2 Y1 108.41(7) . . ?
C4 O2 Y1 127.02(14) . . ?
C4 O2 Mn1 117.87(14) . . ?
C4 O2 Mn2 112.01(14) . . ?
N1 C5 H5AA 108.1 . . ?
N1 C5 H5AB 108.1 . . ?
N1 C5 H5BC 108.3 . . ?
N1 C5 H5BD 108.3 . . ?
H5AA C5 H5AB 107.3 . . ?
H5BC C5 H5BD 107.4 . . ?
C6A C5 N1 116.8(4) . . ?
C6A C5 H5AA 108.1 . . ?
C6A C5 H5AB 108.1 . . ?
C6B C5 N1 115.9(3) . . ?
C6B C5 H5BC 108.3 . . ?
C6B C5 H5BD 108.3 . . ?
C5 C6A H6AA 109.4 . . ?
C5 C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
O3A C6A C5 111.3(8) . . ?
O3A C6A H6AA 109.4 . . ?
O3A C6A H6AB 109.4 . . ?
Mn2 O3B H3BA 115(8) . . ?
C6B O3B Mn2 107.5(7) . . ?
C6B O3B H3BA 114(8) . . ?
C5 C6B H6BA 109.8 . . ?
C5 C6B H6BB 109.8 . . ?
O3B C6B C5 109.4(6) . . ?
O3B C6B H6BA 109.8 . . ?
O3B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.2 . . ?
Mn2 O3A H3AA 118(7) . . ?
C6A O3A Mn2 116.1(9) . . ?
C6A O3A H3AA 122(6) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.6(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.5(2) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Y1 90.72(6) 7_556 . ?
Mn2 O4 Y1 109.58(7) . . ?
Mn2 O4 Mn1 91.66(6) . 7_556 ?
C8 O4 Y1 125.00(15) . . ?
C8 O4 Mn1 121.15(15) . 7_556 ?
C8 O4 Mn2 112.51(14) . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
N2 C9 C10 111.0(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.2(2) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 109(3) . . ?
C10 O5 Mn2 113.08(17) . . ?
C10 O5 H5 111(3) . . ?
C11 O6 Mn1 126.70(16) . . ?
C11 O7 Y1 136.42(17) . . ?
O6 C11 C12 116.7(2) . . ?
O7 C11 O6 124.9(2) . . ?
O7 C11 C12 118.2(2) . . ?
C13 C12 C11 111.4(2) . . ?
C13 C12 C14 108.8(2) . . ?
C14 C12 C11 106.1(2) . . ?
C15 C12 C11 109.9(2) . . ?
C15 C12 C13 110.0(2) . . ?
C15 C12 C14 110.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 129.60(16) . . ?
C16 O9 Y1 131.76(17) . 7_556 ?
O8 C16 C17 115.6(2) . . ?
O9 C16 O8 125.1(2) . . ?
O9 C16 C17 119.2(2) . . ?
C16 C17 C19A 110.6(3) . . ?
C16 C17 C20A 105.5(3) . . ?
C16 C17 C18B 106.5(4) . . ?
C16 C17 C20C 105.3(11) . . ?
C18A C17 C16 111.6(4) . . ?
C18A C17 C19A 109.1(5) . . ?
C18A C17 C20A 110.3(5) . . ?
C19A C17 C20A 109.6(5) . . ?
C19B C17 C16 113.1(4) . . ?
C19B C17 C18B 112.3(6) . . ?
C20B C17 C16 107.6(4) . . ?
C20B C17 C18B 108.0(6) . . ?
C20B C17 C19B 109.1(6) . . ?
C18C C17 C16 114.5(10) . . ?
C18C C17 C19C 113.4(13) . . ?
C18C C17 C20C 107.4(14) . . ?
C19C C17 C16 109.9(10) . . ?
C19C C17 C20C 105.5(14) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C17 C18C H18G 109.5 . . ?
C17 C18C H18H 109.5 . . ?
C17 C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17 C19C H19G 109.5 . . ?
C17 C19C H19H 109.5 . . ?
C17 C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C17 C20C H20G 109.5 . . ?
C17 C20C H20H 109.5 . . ?
C17 C20C H20I 109.5 . . ?
H20G C20C H20H 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C21 O10 Y1 99.81(17) . . ?
C21 O11 Y1 87.82(16) . . ?
O10 C21 Y1 54.98(14) . . ?
O10 C21 O11 120.8(3) . . ?
O10 C21 C22 119.5(2) . . ?
O11 C21 Y1 65.95(15) . . ?
O11 C21 C22 119.7(3) . . ?
C22 C21 Y1 173.78(19) . . ?
C21 C22 C24 110.3(3) . . ?
C23 C22 C21 107.4(3) . . ?
C23 C22 C24 109.5(3) . . ?
C23 C22 C25 110.8(3) . . ?
C25 C22 C21 109.6(3) . . ?
C25 C22 C24 109.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Y1 58.37(12) . . ?
O13 N3 Y1 58.46(12) . . ?
O13 N3 O12 116.0(2) . . ?
O14 N3 Y1 171.4(2) . . ?
O14 N3 O12 122.1(2) . . ?
O14 N3 O13 121.8(2) . . ?
N3 O12 Y1 95.77(14) . . ?
N3 O13 Y1 95.69(14) . . ?
N31 C31 C32 179.0(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.81(4) 2.01(6) 2.752(13) 151(9) 7_556 yes
O3B H3BA O11 0.83(4) 2.07(7) 2.819(11) 150(10) 7_556 yes
O5 H5 O11 0.82(3) 1.91(3) 2.681(3) 157(4) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Mn4pr2
_database_code_depnum_ccdc_archive 'CCDC 1560611'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Pr2'
_chemical_formula_sum            'C50 H98 Mn4 N6 O28 Pr2'
_chemical_formula_weight         1732.92
_chemical_melting_point          ?
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.6597(12)
_cell_length_b                   19.2686(14)
_cell_length_c                   14.2783(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.582(8)
_cell_angle_gamma                90
_cell_volume                     3479.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21767
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.807
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5588
_reflns_number_total             7370
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0240(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1229P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O5-H5
 0.95 with sigma of 0.02
 N2-C9B \\sim N2-C9A \\sim N2-C2B \\sim N2-C2A \\sim N2-C7B \\sim N2-C7A
 with sigma of 0.02
 C9A-C10 \\sim C9B-C10
 with sigma of 0.02
 C8-C7A \\sim C8-C7B
 with sigma of 0.02
 C2B-C1 \\sim C2A-C1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C8, C7B, C7A, C9B, C9A, C10, C2B, C2A, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, O5, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C2B, C1, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C2A(0.54) H2AA(0.54) H2AB(0.54) H1AA(0.54) H1AB(0.54) H1BC(0.46)
 H1BD(0.46) C2B(0.46) H2BA(0.46) H2BB(0.46) C7A(0.54) H7AA(0.54) H7AB(0.54)
 C7B(0.46) H7BA(0.46) H7BB(0.46) H8AA(0.54) H8AB(0.54) H8BC(0.46) H8BD(0.46)
 C9A(0.54) H9AA(0.54) H9AB(0.54) C9B(0.46) H9BA(0.46) H9BB(0.46) H10A(0.54)
 H10B(0.54) H10C(0.46) H10D(0.46)
5.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C1(H1AA,H1AB), C1(H1BC,H1BD), C2B(H2BA,H2BB), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C8(H8AA,
 H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C10(H10A,H10B), C10(H10C,
 H10D)
5.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.31072(3) 0.41764(2) 0.41252(2) 0.03300(17) Uani 1 1 d . . . . .
Mn1 Mn 0.57188(7) 0.45872(5) 0.44634(6) 0.0338(2) Uani 1 1 d . . . . .
Mn2 Mn 0.49218(9) 0.39536(5) 0.63572(7) 0.0401(3) Uani 1 1 d . U . . .
O1 O 0.4414(3) 0.5076(2) 0.4284(3) 0.0330(8) Uani 1 1 d . . . . .
N1 N 0.4997(6) 0.2718(3) 0.6382(4) 0.0537(15) Uani 1 1 d . U . . .
C2A C 0.3460(11) 0.2938(6) 0.7274(12) 0.060(3) Uani 0.54 1 d D U P A 1
H2AA H 0.308395 0.274171 0.780641 0.073 Uiso 0.54 1 calc R . P A 1
H2AB H 0.294152 0.296320 0.673527 0.073 Uiso 0.54 1 calc R . P A 1
C1 C 0.4245(10) 0.2454(4) 0.7040(7) 0.081(3) Uani 1 1 d D U . . .
H1AA H 0.389466 0.203739 0.676444 0.097 Uiso 0.54 1 calc R . P A 1
H1AB H 0.463909 0.230799 0.762169 0.097 Uiso 0.54 1 calc R . P A 1
H1BC H 0.456574 0.203753 0.734359 0.097 Uiso 0.46 1 calc R . P A 2
H1BD H 0.361143 0.229568 0.666841 0.097 Uiso 0.46 1 calc R . P A 2
C2B C 0.3880(19) 0.2909(6) 0.7791(10) 0.065(4) Uani 0.46 1 d D U P A 2
H2BA H 0.438921 0.287524 0.833580 0.078 Uiso 0.46 1 calc R . P A 2
H2BB H 0.319072 0.273410 0.799191 0.078 Uiso 0.46 1 calc R . P A 2
N2 N 0.3756(5) 0.3660(3) 0.7528(4) 0.0529(14) Uani 1 1 d D U . . .
C3 C 0.4713(6) 0.2498(3) 0.5412(5) 0.0482(16) Uani 1 1 d . . . . .
H3A H 0.393337 0.248219 0.532144 0.058 Uiso 1 1 calc R . . . .
H3B H 0.498810 0.202441 0.531023 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5157(6) 0.2986(3) 0.4695(5) 0.0417(14) Uani 1 1 d . . . . .
H4A H 0.593915 0.297845 0.474959 0.050 Uiso 1 1 calc R . . . .
H4B H 0.493286 0.283175 0.405485 0.050 Uiso 1 1 calc R . . . .
O2 O 0.4783(3) 0.3674(2) 0.4850(3) 0.0363(9) Uani 1 1 d . . . . .
C5 C 0.6135(10) 0.2498(5) 0.6637(9) 0.093(4) Uani 1 1 d . . . B 1
H5A H 0.612069 0.209502 0.706749 0.112 Uiso 1 1 calc R . . B 1
H5B H 0.647234 0.234407 0.606029 0.112 Uiso 1 1 calc R . . B 1
C6 C 0.6772(8) 0.3034(4) 0.7073(7) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.656633 0.309212 0.772910 0.079 Uiso 1 1 calc R . . B 1
H6B H 0.752258 0.288882 0.708719 0.079 Uiso 1 1 calc R . . B 1
O3 O 0.6671(5) 0.3667(3) 0.6612(5) 0.0730(19) Uani 1 1 d D . . C 1
H3 H 0.695(9) 0.409(3) 0.685(8) 0.088 Uiso 1 1 d DR . . D 1
C7A C 0.2971(14) 0.4204(8) 0.7459(10) 0.067(4) Uani 0.54 1 d D U P A 1
H7AA H 0.325897 0.461659 0.779649 0.080 Uiso 0.54 1 calc R . P A 1
H7AB H 0.234187 0.404861 0.778847 0.080 Uiso 0.54 1 calc R . P A 1
C7B C 0.2664(11) 0.3786(8) 0.7082(10) 0.052(3) Uani 0.46 1 d D U P A 2
H7BA H 0.245401 0.338186 0.668842 0.062 Uiso 0.46 1 calc R . P A 2
H7BB H 0.214950 0.382899 0.758163 0.062 Uiso 0.46 1 calc R . P A 2
C8 C 0.2621(6) 0.4422(4) 0.6497(5) 0.0475(16) Uani 1 1 d D U . . .
H8AA H 0.206211 0.409995 0.625809 0.057 Uiso 0.54 1 calc R . P A 1
H8AB H 0.230410 0.489083 0.652827 0.057 Uiso 0.54 1 calc R . P A 1
H8BC H 0.192859 0.444444 0.614715 0.057 Uiso 0.46 1 calc R . P A 2
H8BD H 0.268111 0.483489 0.690906 0.057 Uiso 0.46 1 calc R . P A 2
O4 O 0.3441(3) 0.4436(2) 0.5855(3) 0.0372(9) Uani 1 1 d . . . . .
C9A C 0.4323(15) 0.3671(9) 0.8465(9) 0.067(4) Uani 0.54 1 d D U P A 1
H9AA H 0.476196 0.324750 0.854031 0.080 Uiso 0.54 1 calc R . P A 1
H9AB H 0.380093 0.366921 0.896039 0.080 Uiso 0.54 1 calc R . P A 1
C9B C 0.3855(12) 0.4117(8) 0.8374(9) 0.049(3) Uani 0.46 1 d D U P A 2
H9BA H 0.357160 0.387551 0.892089 0.058 Uiso 0.46 1 calc R . P A 2
H9BB H 0.344026 0.454749 0.826245 0.058 Uiso 0.46 1 calc R . P A 2
C10 C 0.5012(7) 0.4298(4) 0.8576(5) 0.0498(16) Uani 1 1 d D U . . .
H10A H 0.460427 0.467538 0.885964 0.060 Uiso 0.54 1 calc R . P A 1
H10B H 0.561875 0.418669 0.901177 0.060 Uiso 0.54 1 calc R . P A 1
H10C H 0.508221 0.466455 0.905966 0.060 Uiso 0.46 1 calc R . P A 2
H10D H 0.541078 0.388356 0.880108 0.060 Uiso 0.46 1 calc R . P A 2
O5 O 0.5393(6) 0.4530(4) 0.7733(4) 0.076(2) Uani 1 1 d D U . . .
H5 H 0.608(4) 0.469(6) 0.792(7) 0.092 Uiso 1 1 d DR . . . .
O6 O 0.5831(4) 0.4245(3) 0.3164(4) 0.0476(12) Uani 1 1 d . . . . .
O7 O 0.4198(4) 0.3858(2) 0.2833(3) 0.0416(10) Uani 1 1 d . . . . .
C11 C 0.5148(6) 0.3915(3) 0.2657(4) 0.0395(13) Uani 1 1 d . . . . .
C12 C 0.5552(6) 0.3549(4) 0.1787(5) 0.0463(15) Uani 1 1 d . . . . .
C13 C 0.6608(8) 0.3843(6) 0.1484(7) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.713878 0.380184 0.200234 0.111 Uiso 1 1 calc R . . . .
H13B H 0.684329 0.358271 0.094160 0.111 Uiso 1 1 calc R . . . .
H13C H 0.651848 0.433297 0.131378 0.111 Uiso 1 1 calc R . . . .
C14 C 0.4727(7) 0.3614(5) 0.0975(5) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.464634 0.410400 0.080015 0.092 Uiso 1 1 calc R . . . .
H14B H 0.495972 0.334920 0.043630 0.092 Uiso 1 1 calc R . . . .
H14C H 0.404826 0.343249 0.116920 0.092 Uiso 1 1 calc R . . . .
C15 C 0.5671(8) 0.2782(5) 0.2054(6) 0.068(2) Uani 1 1 d . . . . .
H15A H 0.619832 0.273596 0.257441 0.102 Uiso 1 1 calc R . . . .
H15B H 0.499017 0.260209 0.224604 0.102 Uiso 1 1 calc R . . . .
H15C H 0.590163 0.251881 0.151314 0.102 Uiso 1 1 calc R . . . .
O8 O 0.1667(4) 0.4136(2) 0.2825(3) 0.0464(11) Uani 1 1 d . . . . .
O9 O 0.2716(4) 0.5038(2) 0.2715(3) 0.0462(11) Uani 1 1 d . . . . .
C16 C 0.1925(6) 0.4682(4) 0.2409(4) 0.0436(15) Uani 1 1 d . . . . .
C17 C 0.1324(7) 0.4904(4) 0.1509(5) 0.0542(18) Uani 1 1 d . . . . .
C18 C 0.1379(11) 0.5693(5) 0.1384(8) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.098908 0.582599 0.080275 0.127 Uiso 1 1 calc R . . . .
H18B H 0.106443 0.592233 0.191700 0.127 Uiso 1 1 calc R . . . .
H18C H 0.211953 0.583654 0.135133 0.127 Uiso 1 1 calc R . . . .
C19 C 0.1848(11) 0.4516(7) 0.0707(7) 0.097(4) Uani 1 1 d . . . . .
H19A H 0.149136 0.464003 0.010701 0.145 Uiso 1 1 calc R . . . .
H19B H 0.259604 0.464673 0.069772 0.145 Uiso 1 1 calc R . . . .
H19C H 0.179119 0.401444 0.080671 0.145 Uiso 1 1 calc R . . . .
C20 C 0.0158(10) 0.4698(8) 0.1567(10) 0.113(5) Uani 1 1 d . . . . .
H20A H -0.023346 0.483932 0.099030 0.169 Uiso 1 1 calc R . . . .
H20B H 0.010495 0.419362 0.164185 0.169 Uiso 1 1 calc R . . . .
H20C H -0.014334 0.492858 0.210536 0.169 Uiso 1 1 calc R . . . .
O10 O 0.8061(4) 0.4883(2) 0.5438(3) 0.0404(10) Uani 1 1 d . . . . .
O11 O 0.7052(4) 0.4093(2) 0.4681(4) 0.0462(11) Uani 1 1 d . . . . .
C21 C 0.7933(6) 0.4302(3) 0.5050(5) 0.0407(14) Uani 1 1 d . . . . .
C22 C 0.8861(5) 0.3819(3) 0.4980(5) 0.0421(14) Uani 1 1 d . . . . .
C23 C 0.8512(7) 0.3063(4) 0.4856(8) 0.068(2) Uani 1 1 d . . . . .
H23A H 0.913699 0.276611 0.481397 0.102 Uiso 1 1 calc R . . . .
H23B H 0.811108 0.292050 0.539517 0.102 Uiso 1 1 calc R . . . .
H23C H 0.806567 0.301798 0.428101 0.102 Uiso 1 1 calc R . . . .
C24 C 0.9592(8) 0.3885(6) 0.5855(7) 0.073(3) Uani 1 1 d . . . . .
H24A H 1.019408 0.356931 0.580472 0.109 Uiso 1 1 calc R . . . .
H24B H 0.984916 0.436336 0.591190 0.109 Uiso 1 1 calc R . . . .
H24C H 0.920244 0.376418 0.640979 0.109 Uiso 1 1 calc R . . . .
C25 C 0.9454(8) 0.4042(6) 0.4116(7) 0.073(3) Uani 1 1 d . . . . .
H25A H 1.006680 0.373849 0.404555 0.110 Uiso 1 1 calc R . . . .
H25B H 0.898036 0.400637 0.355550 0.110 Uiso 1 1 calc R . . . .
H25C H 0.969334 0.452278 0.419368 0.110 Uiso 1 1 calc R . . . .
N3 N 0.2042(5) 0.2789(3) 0.4376(4) 0.0457(13) Uani 1 1 d . . . . .
O12 O 0.1932(4) 0.3285(3) 0.4944(4) 0.0505(12) Uani 1 1 d . . . . .
O13 O 0.2725(4) 0.2860(3) 0.3772(3) 0.0485(11) Uani 1 1 d . . . . .
O14 O 0.1493(5) 0.2258(3) 0.4426(4) 0.0685(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Mn1 3.4171(10) 3_666 ?
Pr1 Mn1 3.4128(10) . ?
Pr1 O1 2.401(4) . ?
Pr1 O2 2.512(4) . ?
Pr1 O4 2.536(4) . ?
Pr1 O7 2.433(4) . ?
Pr1 O8 2.544(5) . ?
Pr1 O9 2.639(5) . ?
Pr1 O10 2.438(4) 3_666 ?
Pr1 O12 2.587(5) . ?
Pr1 O13 2.626(5) . ?
Mn1 O1 1.916(4) 3_666 ?
Mn1 O1 1.909(4) . ?
Mn1 O2 2.204(4) . ?
Mn1 O4 2.219(4) 3_666 ?
Mn1 O6 1.981(5) . ?
Mn1 O11 1.950(5) . ?
Mn2 O1 2.260(4) 3_666 ?
Mn2 N1 2.382(6) . ?
Mn2 N2 2.349(6) . ?
Mn2 O2 2.218(4) . ?
Mn2 O3 2.295(7) . ?
Mn2 O4 2.185(5) . ?
Mn2 O5 2.312(6) . ?
N1 C1 1.458(12) . ?
N1 C3 1.478(9) . ?
N1 C5 1.531(13) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1 1.415(16) . ?
C2A N2 1.480(11) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2B 1.476(17) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2 1.500(12) . ?
N2 C7A 1.446(13) . ?
N2 C7B 1.516(12) . ?
N2 C9A 1.489(12) . ?
N2 C9B 1.497(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.429(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.435(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O3 1.390(9) . ?
O3 H3 0.95(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.484(14) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.483(14) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 O4 1.417(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10 1.494(15) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10 1.521(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 O5 1.390(9) . ?
O5 H5 0.95(2) . ?
O6 C11 1.271(8) . ?
O7 C11 1.244(8) . ?
C11 C12 1.536(9) . ?
C12 C13 1.534(11) . ?
C12 C14 1.530(11) . ?
C12 C15 1.530(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.259(8) . ?
O9 C16 1.274(8) . ?
C16 C17 1.524(9) . ?
C17 C18 1.533(12) . ?
C17 C19 1.543(14) . ?
C17 C20 1.535(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.257(8) . ?
O11 C21 1.277(9) . ?
C21 C22 1.506(10) . ?
C22 C23 1.530(10) . ?
C22 C24 1.526(11) . ?
C22 C25 1.534(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.265(8) . ?
N3 O13 1.256(8) . ?
N3 O14 1.240(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O2 70.93(13) . . ?
O1 Pr1 O4 71.42(14) . . ?
O1 Pr1 O7 80.88(15) . . ?
O1 Pr1 O8 124.01(14) . . ?
O1 Pr1 O9 73.91(14) . . ?
O1 Pr1 O10 82.06(15) . 3_666 ?
O1 Pr1 O12 147.68(15) . . ?
O1 Pr1 O13 146.73(15) . . ?
O2 Pr1 O4 64.81(14) . . ?
O2 Pr1 O8 148.55(15) . . ?
O2 Pr1 O9 133.02(15) . . ?
O2 Pr1 O12 92.90(16) . . ?
O2 Pr1 O13 81.51(15) . . ?
O4 Pr1 O8 143.04(16) . . ?
O4 Pr1 O9 129.51(15) . . ?
O4 Pr1 O12 76.40(15) . . ?
O4 Pr1 O13 113.49(15) . . ?
O7 Pr1 O2 73.58(15) . . ?
O7 Pr1 O4 135.47(15) . . ?
O7 Pr1 O8 81.46(16) . . ?
O7 Pr1 O9 70.92(16) . . ?
O7 Pr1 O10 138.84(16) . 3_666 ?
O7 Pr1 O12 122.23(15) . . ?
O7 Pr1 O13 73.56(15) . . ?
O8 Pr1 O9 50.10(15) . . ?
O8 Pr1 O12 84.37(17) . . ?
O8 Pr1 O13 73.17(16) . . ?
O10 Pr1 O2 133.76(14) 3_666 . ?
O10 Pr1 O4 71.38(15) 3_666 . ?
O10 Pr1 O8 77.67(16) 3_666 . ?
O10 Pr1 O9 68.43(16) 3_666 . ?
O10 Pr1 O12 90.61(16) 3_666 . ?
O10 Pr1 O13 131.18(16) 3_666 . ?
O12 Pr1 O9 132.13(16) . . ?
O12 Pr1 O13 48.75(15) . . ?
O13 Pr1 O9 115.72(15) . . ?
O1 Mn1 O1 81.14(18) . 3_666 ?
O1 Mn1 O2 87.47(16) . . ?
O1 Mn1 O2 88.04(16) 3_666 . ?
O1 Mn1 O4 88.49(17) . 3_666 ?
O1 Mn1 O4 88.12(16) 3_666 3_666 ?
O1 Mn1 O6 97.9(2) . . ?
O1 Mn1 O6 179.0(2) 3_666 . ?
O1 Mn1 O11 178.5(2) . . ?
O1 Mn1 O11 97.4(2) 3_666 . ?
O2 Mn1 O4 174.81(17) . 3_666 ?
O6 Mn1 O2 91.75(18) . . ?
O6 Mn1 O4 92.04(18) . 3_666 ?
O11 Mn1 O2 92.39(19) . . ?
O11 Mn1 O4 91.56(19) . 3_666 ?
O11 Mn1 O6 83.6(2) . . ?
O1 Mn2 N1 144.8(2) 3_666 . ?
O1 Mn2 N2 138.16(19) 3_666 . ?
O1 Mn2 O3 83.64(19) 3_666 . ?
O1 Mn2 O5 81.97(19) 3_666 . ?
N2 Mn2 N1 76.9(2) . . ?
O2 Mn2 O1 79.73(15) . 3_666 ?
O2 Mn2 N1 76.92(18) . . ?
O2 Mn2 N2 127.41(19) . . ?
O2 Mn2 O3 97.4(2) . . ?
O2 Mn2 O5 161.32(19) . . ?
O3 Mn2 N1 73.7(2) . . ?
O3 Mn2 N2 117.5(2) . . ?
O3 Mn2 O5 76.7(3) . . ?
O4 Mn2 O1 81.04(16) . 3_666 ?
O4 Mn2 N1 117.6(2) . . ?
O4 Mn2 N2 77.23(19) . . ?
O4 Mn2 O2 75.83(16) . . ?
O4 Mn2 O3 164.1(2) . . ?
O4 Mn2 O5 105.0(2) . . ?
O5 Mn2 N1 117.3(2) . . ?
O5 Mn2 N2 70.0(2) . . ?
Mn1 O1 Pr1 104.10(17) 3_666 . ?
Mn1 O1 Pr1 104.16(17) . . ?
Mn1 O1 Mn1 98.86(18) . 3_666 ?
Mn1 O1 Mn2 98.53(16) 3_666 3_666 ?
Mn1 O1 Mn2 97.31(17) . 3_666 ?
Mn2 O1 Pr1 145.72(18) 3_666 . ?
C1 N1 Mn2 109.4(5) . . ?
C1 N1 C3 111.4(7) . . ?
C1 N1 C5 112.6(8) . . ?
C3 N1 Mn2 105.4(4) . . ?
C3 N1 C5 109.2(7) . . ?
C5 N1 Mn2 108.5(5) . . ?
H2AA C2A H2AB 106.9 . . ?
C1 C2A H2AA 107.2 . . ?
C1 C2A H2AB 107.2 . . ?
C1 C2A N2 120.3(10) . . ?
N2 C2A H2AA 107.2 . . ?
N2 C2A H2AB 107.2 . . ?
N1 C1 H1AA 108.7 . . ?
N1 C1 H1AB 108.7 . . ?
N1 C1 H1BC 107.4 . . ?
N1 C1 H1BD 107.4 . . ?
N1 C1 C2B 119.7(9) . . ?
C2A C1 N1 114.0(9) . . ?
C2A C1 H1AA 108.7 . . ?
C2A C1 H1AB 108.7 . . ?
H1AA C1 H1AB 107.6 . . ?
H1BC C1 H1BD 106.9 . . ?
C2B C1 H1BC 107.4 . . ?
C2B C1 H1BD 107.4 . . ?
C1 C2B H2BA 108.5 . . ?
C1 C2B H2BB 108.5 . . ?
C1 C2B N2 115.1(10) . . ?
H2BA C2B H2BB 107.5 . . ?
N2 C2B H2BA 108.5 . . ?
N2 C2B H2BB 108.5 . . ?
C2A N2 Mn2 102.3(7) . . ?
C2A N2 C9A 109.9(9) . . ?
C2B N2 Mn2 110.4(8) . . ?
C2B N2 C7B 110.1(11) . . ?
C7A N2 Mn2 103.2(7) . . ?
C7A N2 C2A 120.0(11) . . ?
C7A N2 C9A 110.7(11) . . ?
C7B N2 Mn2 104.7(6) . . ?
C9A N2 Mn2 110.0(7) . . ?
C9B N2 Mn2 113.6(7) . . ?
C9B N2 C2B 111.2(9) . . ?
C9B N2 C7B 106.6(10) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 111.9(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.6(6) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Pr1 92.48(14) . . ?
Mn1 O2 Mn2 91.68(15) . . ?
Mn2 O2 Pr1 109.56(17) . . ?
C4 O2 Pr1 125.0(4) . . ?
C4 O2 Mn1 121.1(4) . . ?
C4 O2 Mn2 111.3(4) . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 N1 114.0(8) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O3 C6 C5 112.9(8) . . ?
O3 C6 H6A 109.0 . . ?
O3 C6 H6B 109.0 . . ?
Mn2 O3 H3 101(7) . . ?
C6 O3 Mn2 110.7(6) . . ?
C6 O3 H3 124(7) . . ?
N2 C7A H7AA 108.2 . . ?
N2 C7A H7AB 108.2 . . ?
N2 C7A C8 116.4(10) . . ?
H7AA C7A H7AB 107.3 . . ?
C8 C7A H7AA 108.2 . . ?
C8 C7A H7AB 108.2 . . ?
N2 C7B H7BA 109.1 . . ?
N2 C7B H7BB 109.1 . . ?
H7BA C7B H7BB 107.9 . . ?
C8 C7B N2 112.3(9) . . ?
C8 C7B H7BA 109.1 . . ?
C8 C7B H7BB 109.1 . . ?
C7A C8 H8AA 108.7 . . ?
C7A C8 H8AB 108.7 . . ?
C7B C8 H8BC 109.3 . . ?
C7B C8 H8BD 109.3 . . ?
H8AA C8 H8AB 107.6 . . ?
H8BC C8 H8BD 107.9 . . ?
O4 C8 C7A 114.0(8) . . ?
O4 C8 C7B 111.8(8) . . ?
O4 C8 H8AA 108.7 . . ?
O4 C8 H8AB 108.7 . . ?
O4 C8 H8BC 109.3 . . ?
O4 C8 H8BD 109.3 . . ?
Mn1 O4 Pr1 91.63(15) 3_666 . ?
Mn2 O4 Pr1 109.80(18) . . ?
Mn2 O4 Mn1 90.92(16) . 3_666 ?
C8 O4 Pr1 122.1(4) . . ?
C8 O4 Mn1 121.4(4) . 3_666 ?
C8 O4 Mn2 115.0(4) . . ?
N2 C9A H9AA 109.4 . . ?
N2 C9A H9AB 109.4 . . ?
N2 C9A C10 111.2(10) . . ?
H9AA C9A H9AB 108.0 . . ?
C10 C9A H9AA 109.4 . . ?
C10 C9A H9AB 109.4 . . ?
N2 C9B H9BA 109.8 . . ?
N2 C9B H9BB 109.8 . . ?
N2 C9B C10 109.4(10) . . ?
H9BA C9B H9BB 108.2 . . ?
C10 C9B H9BA 109.8 . . ?
C10 C9B H9BB 109.8 . . ?
C9A C10 H10A 109.0 . . ?
C9A C10 H10B 109.0 . . ?
C9B C10 H10C 110.5 . . ?
C9B C10 H10D 110.5 . . ?
H10A C10 H10B 107.8 . . ?
H10C C10 H10D 108.7 . . ?
O5 C10 C9A 113.1(8) . . ?
O5 C10 C9B 106.2(8) . . ?
O5 C10 H10A 109.0 . . ?
O5 C10 H10B 109.0 . . ?
O5 C10 H10C 110.5 . . ?
O5 C10 H10D 110.5 . . ?
Mn2 O5 H5 126(7) . . ?
C10 O5 Mn2 119.6(5) . . ?
C10 O5 H5 102(7) . . ?
C11 O6 Mn1 128.6(4) . . ?
C11 O7 Pr1 135.8(4) . . ?
O6 C11 C12 116.6(6) . . ?
O7 C11 O6 124.6(6) . . ?
O7 C11 C12 118.8(6) . . ?
C13 C12 C11 112.6(6) . . ?
C14 C12 C11 109.5(6) . . ?
C14 C12 C13 109.2(7) . . ?
C14 C12 C15 109.0(7) . . ?
C15 C12 C11 106.0(6) . . ?
C15 C12 C13 110.5(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Pr1 97.3(4) . . ?
C16 O9 Pr1 92.4(4) . . ?
O8 C16 Pr1 58.0(3) . . ?
O8 C16 O9 120.3(6) . . ?
O8 C16 C17 120.1(6) . . ?
O9 C16 Pr1 62.3(3) . . ?
O9 C16 C17 119.5(6) . . ?
C17 C16 Pr1 177.1(5) . . ?
C16 C17 C18 110.7(6) . . ?
C16 C17 C19 105.9(7) . . ?
C16 C17 C20 109.1(7) . . ?
C18 C17 C19 111.8(9) . . ?
C18 C17 C20 108.2(9) . . ?
C20 C17 C19 111.2(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Pr1 135.0(4) . 3_666 ?
C21 O11 Mn1 130.2(4) . . ?
O10 C21 O11 123.7(6) . . ?
O10 C21 C22 119.6(6) . . ?
O11 C21 C22 116.6(6) . . ?
C21 C22 C23 112.0(6) . . ?
C21 C22 C24 109.9(6) . . ?
C21 C22 C25 107.0(6) . . ?
C23 C22 C25 108.8(7) . . ?
C24 C22 C23 109.6(7) . . ?
C24 C22 C25 109.5(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 N3 O12 117.2(5) . . ?
O14 N3 O12 120.5(6) . . ?
O14 N3 O13 122.3(6) . . ?
N3 O12 Pr1 97.4(4) . . ?
N3 O13 Pr1 95.8(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O9 0.95(2) 1.83(3) 2.772(8) 171(11) 3_666 yes
O5 H5 O9 0.95(2) 1.88(8) 2.640(8) 135(9) 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_14-mn4gd2
_database_code_depnum_ccdc_archive 'CCDC 1560622'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 Gd2 Mn4 N6 O28, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Gd2 Mn4 N8 O28'
_chemical_formula_weight         1967.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9107(12)
_cell_length_b                   15.4585(10)
_cell_length_c                   18.9297(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.040(11)
_cell_angle_gamma                90
_cell_volume                     3731.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22837
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4225
_reflns_number_total             6556
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O5-H5
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.39444(2) 0.65699(2) 0.42461(2) 0.03311(8) Uani 1 1 d . . . . .
Mn1 Mn 0.54637(6) 0.47518(5) 0.43565(4) 0.02939(19) Uani 1 1 d . . . . .
Mn2 Mn 0.33210(7) 0.38366(5) 0.46284(4) 0.0335(2) Uani 1 1 d . . . . .
O1 O 0.4081(3) 0.5155(2) 0.46579(17) 0.0333(8) Uani 1 1 d . . . . .
N1 N 0.3018(4) 0.2598(3) 0.3910(2) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.2203(6) 0.2072(4) 0.4174(3) 0.0610(19) Uani 1 1 d . . . . .
H1A H 0.222061 0.147903 0.397912 0.073 Uiso 1 1 calc R . . . .
H1B H 0.150587 0.232230 0.399224 0.073 Uiso 1 1 calc R . . . .
C2 C 0.2339(6) 0.2026(4) 0.4975(3) 0.0570(18) Uani 1 1 d . . . . .
H2A H 0.175202 0.168970 0.511663 0.068 Uiso 1 1 calc R . . . .
H2B H 0.299792 0.171256 0.515305 0.068 Uiso 1 1 calc R . . . .
N2 N 0.2375(4) 0.2891(3) 0.5320(2) 0.0424(12) Uani 1 1 d . . . . .
C3 C 0.4052(5) 0.2165(4) 0.3989(3) 0.0497(16) Uani 1 1 d . . . . .
H3A H 0.405853 0.175238 0.358997 0.060 Uiso 1 1 calc R . . . .
H3B H 0.416597 0.183327 0.444180 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4941(5) 0.2817(4) 0.3991(3) 0.0489(16) Uani 1 1 d . . . . .
H4A H 0.562020 0.250734 0.406431 0.059 Uiso 1 1 calc R . . . .
H4B H 0.486422 0.310882 0.351978 0.059 Uiso 1 1 calc R . . . .
O2 O 0.4944(3) 0.3456(2) 0.45411(16) 0.0380(8) Uani 1 1 d . . . . .
C5 C 0.2641(5) 0.2849(4) 0.3142(3) 0.0544(17) Uani 1 1 d . . . . .
H5A H 0.325208 0.292621 0.289190 0.065 Uiso 1 1 calc R . . . .
H5B H 0.220190 0.237735 0.290041 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2030(5) 0.3650(4) 0.3095(3) 0.0543(17) Uani 1 1 d . . . . .
H6A H 0.181912 0.382256 0.258955 0.065 Uiso 1 1 calc R . . . .
H6B H 0.139023 0.357349 0.331661 0.065 Uiso 1 1 calc R . . . .
O3 O 0.2698(3) 0.4286(3) 0.3472(2) 0.0476(10) Uani 1 1 d D . . . .
H3 H 0.257(5) 0.488(2) 0.348(3) 0.057 Uiso 1 1 d DR . . . .
C7 C 0.2986(5) 0.2851(4) 0.6056(3) 0.0453(15) Uani 1 1 d . . . . .
H7A H 0.349753 0.237079 0.608041 0.054 Uiso 1 1 calc R . . . .
H7B H 0.250179 0.272332 0.639965 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3564(4) 0.3677(3) 0.6275(3) 0.0372(14) Uani 1 1 d . . . . .
H8A H 0.305426 0.414093 0.633055 0.045 Uiso 1 1 calc R . . . .
H8B H 0.401901 0.359364 0.674234 0.045 Uiso 1 1 calc R . . . .
O4 O 0.4190(3) 0.3927(2) 0.57497(17) 0.0350(9) Uani 1 1 d . . . . .
C9 C 0.1300(5) 0.3233(4) 0.5305(3) 0.0533(17) Uani 1 1 d . . . . .
H9A H 0.103357 0.303558 0.574054 0.064 Uiso 1 1 calc R . . . .
H9B H 0.083935 0.298660 0.488659 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1230(5) 0.4193(4) 0.5268(4) 0.0628(19) Uani 1 1 d . . . . .
H10A H 0.048517 0.437356 0.517300 0.075 Uiso 1 1 calc R . . . .
H10B H 0.155652 0.444807 0.572886 0.075 Uiso 1 1 calc R . . . .
O5 O 0.1754(3) 0.4486(3) 0.4713(2) 0.0548(11) Uani 1 1 d D . . . .
H5 H 0.158(5) 0.501(2) 0.476(3) 0.066 Uiso 1 1 d DR . . . .
O6 O 0.4998(3) 0.4690(2) 0.33191(17) 0.0375(9) Uani 1 1 d . . . . .
O7 O 0.3944(3) 0.5858(2) 0.31158(18) 0.0384(9) Uani 1 1 d . . . . .
C11 C 0.4373(4) 0.5197(3) 0.2921(3) 0.0333(12) Uani 1 1 d . . . . .
C12 C 0.4196(5) 0.4959(3) 0.2143(3) 0.0361(13) Uani 1 1 d . . . . .
C13 C 0.5008(5) 0.4751(4) 0.1788(3) 0.0505(16) Uani 1 1 d . . . . .
H13 H 0.570694 0.475225 0.203567 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4810(8) 0.4536(4) 0.1059(4) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.537539 0.441504 0.080762 0.084 Uiso 1 1 calc R . . . .
C15 C 0.3803(8) 0.4502(4) 0.0715(3) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.366953 0.434806 0.022358 0.089 Uiso 1 1 calc R . . . .
C16 C 0.2982(7) 0.4686(5) 0.1062(4) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.228125 0.464550 0.081920 0.088 Uiso 1 1 calc R . . . .
C17 C 0.3181(6) 0.4932(4) 0.1773(3) 0.0536(17) Uani 1 1 d . . . . .
H17 H 0.261281 0.508428 0.201162 0.064 Uiso 1 1 calc R . . . .
O8 O 0.6881(3) 0.4275(2) 0.4116(2) 0.0463(10) Uani 1 1 d . . . . .
O9 O 0.7149(3) 0.3168(2) 0.48836(19) 0.0472(10) Uani 1 1 d . . . . .
C18 C 0.7315(4) 0.3567(4) 0.4346(3) 0.0367(13) Uani 1 1 d . . . . .
C19 C 0.8103(4) 0.3187(3) 0.3923(3) 0.0357(13) Uani 1 1 d . . . . .
C20 C 0.8304(5) 0.3561(4) 0.3289(3) 0.0486(15) Uani 1 1 d . . . . .
H20 H 0.796020 0.408390 0.312551 0.058 Uiso 1 1 calc R . . . .
C21 C 0.8996(5) 0.3182(4) 0.2895(3) 0.0567(18) Uani 1 1 d . . . . .
H21 H 0.913518 0.345013 0.246853 0.068 Uiso 1 1 calc R . . . .
C22 C 0.9481(5) 0.2425(5) 0.3118(4) 0.0578(18) Uani 1 1 d . . . . .
H22 H 0.995058 0.216196 0.284346 0.069 Uiso 1 1 calc R . . . .
C23 C 0.9292(5) 0.2044(4) 0.3734(4) 0.0556(17) Uani 1 1 d . . . . .
H23 H 0.963513 0.151819 0.388737 0.067 Uiso 1 1 calc R . . . .
C24 C 0.8602(4) 0.2417(4) 0.4140(3) 0.0456(15) Uani 1 1 d . . . . .
H24 H 0.847299 0.214320 0.456661 0.055 Uiso 1 1 calc R . . . .
O10 O 0.2350(3) 0.7247(2) 0.3572(2) 0.0444(10) Uani 1 1 d . . . . .
O11 O 0.2130(3) 0.5885(2) 0.3854(2) 0.0480(10) Uani 1 1 d . . . . .
C25 C 0.1775(4) 0.6607(4) 0.3566(2) 0.0376(12) Uani 1 1 d . . . . .
C26 C 0.0651(4) 0.6645(4) 0.3208(3) 0.0382(13) Uani 1 1 d . . . . .
C27 C 0.0209(5) 0.7446(4) 0.3008(3) 0.0398(14) Uani 1 1 d . . . . .
H27 H 0.061019 0.795847 0.311033 0.048 Uiso 1 1 calc R . . . .
C28 C -0.0814(5) 0.7498(4) 0.2660(3) 0.0539(17) Uani 1 1 d . . . . .
H28 H -0.111425 0.804579 0.252370 0.065 Uiso 1 1 calc R . . . .
C29 C -0.1401(5) 0.6754(5) 0.2510(3) 0.0588(18) Uani 1 1 d . . . . .
H29 H -0.209975 0.678967 0.226226 0.071 Uiso 1 1 calc R . . . .
C30 C -0.0970(6) 0.5956(5) 0.2721(4) 0.067(2) Uani 1 1 d . . . . .
H30 H -0.138036 0.544554 0.263367 0.080 Uiso 1 1 calc R . . . .
C31 C 0.0057(5) 0.5905(4) 0.3058(3) 0.0550(17) Uani 1 1 d . . . . .
H31 H 0.035832 0.535566 0.318826 0.066 Uiso 1 1 calc R . . . .
N3 N 0.4489(4) 0.8330(3) 0.3853(3) 0.0481(12) Uani 1 1 d . . . . .
O12 O 0.4525(3) 0.7702(2) 0.3431(2) 0.0496(10) Uani 1 1 d . . . . .
O13 O 0.4319(4) 0.8150(2) 0.4475(2) 0.0551(12) Uani 1 1 d . . . . .
O14 O 0.4567(4) 0.9081(3) 0.3653(3) 0.0845(16) Uani 1 1 d . . . . .
N41 N 0.2522(7) 0.0431(6) 0.6340(5) 0.121(3) Uani 1 1 d . . . . .
C41 C 0.3066(7) -0.0026(5) 0.6084(5) 0.085(3) Uani 1 1 d . . . . .
C42 C 0.3790(7) -0.0543(5) 0.5781(5) 0.098(3) Uani 1 1 d . . . . .
H42A H 0.427194 -0.016801 0.556967 0.147 Uiso 1 1 calc GR . . . .
H42B H 0.340962 -0.091561 0.540924 0.147 Uiso 1 1 calc GR . . . .
H42C H 0.419012 -0.090161 0.615485 0.147 Uiso 1 1 calc GR . . . .


_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 O1 2.320(3) . ?
Gd1 O2 2.509(3) 3_666 ?
Gd1 O4 2.527(3) 3_666 ?
Gd1 O7 2.406(3) . ?
Gd1 O9 2.367(3) 3_666 ?
Gd1 O10 2.477(4) . ?
Gd1 O11 2.572(4) . ?
Gd1 O12 2.524(4) . ?
Gd1 O13 2.514(4) . ?
Mn1 O1 2.054(3) . ?
Mn1 O1 1.872(3) 3_666 ?
Mn1 O2 2.159(4) . ?
Mn1 O4 2.106(3) 3_666 ?
Mn1 O6 1.964(3) . ?
Mn1 O8 2.089(4) . ?
Mn2 O1 2.259(3) . ?
Mn2 N1 2.345(4) . ?
Mn2 N2 2.418(4) . ?
Mn2 O2 2.208(3) . ?
Mn2 O3 2.317(4) . ?
Mn2 O4 2.244(4) . ?
Mn2 O5 2.286(4) . ?
N1 C1 1.477(7) . ?
N1 C3 1.480(7) . ?
N1 C5 1.509(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.487(7) . ?
N2 C7 1.491(7) . ?
N2 C9 1.480(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.434(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.463(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O3 1.423(7) . ?
O3 H3 0.94(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.431(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.487(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.410(7) . ?
O5 H5 0.85(3) . ?
O6 C11 1.282(6) . ?
O7 C11 1.245(6) . ?
C11 C12 1.500(7) . ?
C12 C13 1.369(8) . ?
C12 C17 1.386(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(9) . ?
C17 H17 0.9500 . ?
O8 C18 1.274(6) . ?
O9 C18 1.238(6) . ?
C18 C19 1.509(7) . ?
C19 C20 1.392(7) . ?
C19 C24 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9500 . ?
O10 C25 1.236(6) . ?
O11 C25 1.294(6) . ?
C25 C26 1.504(7) . ?
C26 C27 1.390(7) . ?
C26 C31 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C31 H31 0.9500 . ?
N3 O12 1.262(6) . ?
N3 O13 1.262(5) . ?
N3 O14 1.230(6) . ?
N41 C41 1.156(10) . ?
C41 C42 1.417(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 71.05(12) . 3_666 ?
O1 Gd1 O4 71.92(11) . 3_666 ?
O1 Gd1 O7 81.76(11) . . ?
O1 Gd1 O9 87.13(12) . 3_666 ?
O1 Gd1 O10 125.80(13) . . ?
O1 Gd1 O11 74.13(12) . . ?
O1 Gd1 O12 147.68(12) . . ?
O1 Gd1 O13 148.85(12) . . ?
O2 Gd1 O4 65.45(10) 3_666 3_666 ?
O2 Gd1 O11 128.44(11) 3_666 . ?
O2 Gd1 O12 112.84(13) 3_666 . ?
O2 Gd1 O13 77.93(12) 3_666 . ?
O4 Gd1 O11 134.44(11) 3_666 . ?
O7 Gd1 O2 136.60(11) . 3_666 ?
O7 Gd1 O4 74.38(11) . 3_666 ?
O7 Gd1 O10 81.45(12) . . ?
O7 Gd1 O11 71.46(12) . . ?
O7 Gd1 O12 74.47(12) . . ?
O7 Gd1 O13 124.80(12) . . ?
O9 Gd1 O2 71.56(12) 3_666 3_666 ?
O9 Gd1 O4 136.24(12) 3_666 3_666 ?
O9 Gd1 O7 141.31(13) 3_666 . ?
O9 Gd1 O10 75.39(12) 3_666 . ?
O9 Gd1 O11 69.85(13) 3_666 . ?
O9 Gd1 O12 125.02(12) 3_666 . ?
O9 Gd1 O13 80.41(13) 3_666 . ?
O10 Gd1 O2 141.94(11) . 3_666 ?
O10 Gd1 O4 147.65(11) . 3_666 ?
O10 Gd1 O11 51.66(12) . . ?
O10 Gd1 O12 72.24(13) . . ?
O10 Gd1 O13 78.46(14) . . ?
O12 Gd1 O4 80.69(12) . 3_666 ?
O12 Gd1 O11 116.99(13) . . ?
O13 Gd1 O4 97.91(13) . 3_666 ?
O13 Gd1 O11 126.27(13) . . ?
O13 Gd1 O12 50.51(12) . . ?
O1 Mn1 O1 81.37(16) 3_666 . ?
O1 Mn1 O2 86.03(13) . . ?
O1 Mn1 O2 88.12(13) 3_666 . ?
O1 Mn1 O4 86.50(13) . 3_666 ?
O1 Mn1 O4 88.98(14) 3_666 3_666 ?
O1 Mn1 O6 178.29(15) 3_666 . ?
O1 Mn1 O8 95.53(15) 3_666 . ?
O1 Mn1 O8 175.59(14) . . ?
O4 Mn1 O2 172.32(12) 3_666 . ?
O6 Mn1 O1 98.62(14) . . ?
O6 Mn1 O2 93.59(13) . . ?
O6 Mn1 O4 89.31(14) . 3_666 ?
O6 Mn1 O8 84.58(15) . . ?
O8 Mn1 O2 90.75(13) . . ?
O8 Mn1 O4 96.60(14) . 3_666 ?
O1 Mn2 N1 141.55(14) . . ?
O1 Mn2 N2 141.86(14) . . ?
O1 Mn2 O3 80.67(13) . . ?
O1 Mn2 O5 89.33(14) . . ?
N1 Mn2 N2 76.59(15) . . ?
O2 Mn2 O1 80.13(13) . . ?
O2 Mn2 N1 79.20(15) . . ?
O2 Mn2 N2 116.46(15) . . ?
O2 Mn2 O3 101.64(13) . . ?
O2 Mn2 O4 75.40(12) . . ?
O2 Mn2 O5 169.43(15) . . ?
O3 Mn2 N1 72.27(15) . . ?
O3 Mn2 N2 124.27(15) . . ?
O4 Mn2 O1 76.67(12) . . ?
O4 Mn2 N1 127.76(15) . . ?
O4 Mn2 N2 75.27(14) . . ?
O4 Mn2 O3 157.32(13) . . ?
O4 Mn2 O5 102.88(14) . . ?
O5 Mn2 N1 109.27(17) . . ?
O5 Mn2 N2 72.51(15) . . ?
O5 Mn2 O3 75.82(15) . . ?
Mn1 O1 Gd1 104.93(14) 3_666 . ?
Mn1 O1 Gd1 102.49(13) . . ?
Mn1 O1 Mn1 98.63(16) 3_666 . ?
Mn1 O1 Mn2 99.29(14) 3_666 . ?
Mn1 O1 Mn2 96.48(13) . . ?
Mn2 O1 Gd1 146.36(17) . . ?
C1 N1 Mn2 108.5(3) . . ?
C1 N1 C3 113.4(5) . . ?
C1 N1 C5 109.1(5) . . ?
C3 N1 Mn2 104.2(3) . . ?
C3 N1 C5 111.3(4) . . ?
C5 N1 Mn2 110.4(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(5) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C2 C1 113.0(5) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C2 N2 Mn2 106.8(3) . . ?
C2 N2 C7 110.4(4) . . ?
C7 N2 Mn2 107.0(3) . . ?
C9 N2 Mn2 109.0(3) . . ?
C9 N2 C2 110.4(5) . . ?
C9 N2 C7 112.9(4) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.6(5) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
O2 C4 C3 111.9(4) . . ?
O2 C4 H4A 109.2 . . ?
O2 C4 H4B 109.2 . . ?
Mn1 O2 Gd1 90.87(12) . 3_666 ?
Mn1 O2 Mn2 95.01(14) . . ?
Mn2 O2 Gd1 110.41(12) . 3_666 ?
C4 O2 Gd1 126.1(3) . 3_666 ?
C4 O2 Mn1 119.1(3) . . ?
C4 O2 Mn2 110.1(3) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 N1 111.4(5) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O3 C6 C5 106.0(5) . . ?
O3 C6 H6A 110.5 . . ?
O3 C6 H6B 110.5 . . ?
Mn2 O3 H3 108(4) . . ?
C6 O3 Mn2 111.0(3) . . ?
C6 O3 H3 127(4) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.9(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.4(4) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Gd1 94.53(13) 3_666 3_666 ?
Mn1 O4 Mn2 93.00(13) 3_666 . ?
Mn2 O4 Gd1 108.59(12) . 3_666 ?
C8 O4 Gd1 123.9(3) . 3_666 ?
C8 O4 Mn1 118.7(3) . 3_666 ?
C8 O4 Mn2 112.8(3) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
N2 C9 C10 114.1(5) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O5 C10 C9 108.8(5) . . ?
O5 C10 H10A 109.9 . . ?
O5 C10 H10B 109.9 . . ?
Mn2 O5 H5 132(5) . . ?
C10 O5 Mn2 116.4(3) . . ?
C10 O5 H5 94(4) . . ?
C11 O6 Mn1 128.6(3) . . ?
C11 O7 Gd1 134.5(3) . . ?
O6 C11 C12 114.3(5) . . ?
O7 C11 O6 126.6(5) . . ?
O7 C11 C12 119.1(5) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 C17 118.7(5) . . ?
C17 C12 C11 119.3(5) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(8) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(7) . . ?
C16 C17 H17 119.4 . . ?
C18 O8 Mn1 125.6(3) . . ?
C18 O9 Gd1 133.3(3) . 3_666 ?
O8 C18 C19 116.8(4) . . ?
O9 C18 O8 125.8(5) . . ?
O9 C18 C19 117.4(5) . . ?
C20 C19 C18 121.8(5) . . ?
C24 C19 C18 119.9(5) . . ?
C24 C19 C20 118.1(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.1(6) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 O10 Gd1 96.6(3) . . ?
C25 O11 Gd1 90.7(3) . . ?
O10 C25 Gd1 58.3(3) . . ?
O10 C25 O11 121.0(5) . . ?
O10 C25 C26 120.5(5) . . ?
O11 C25 Gd1 62.7(3) . . ?
O11 C25 C26 118.5(5) . . ?
C26 C25 Gd1 178.8(4) . . ?
C27 C26 C25 119.0(5) . . ?
C31 C26 C25 121.6(5) . . ?
C31 C26 C27 119.4(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
O12 N3 Gd1 58.8(3) . . ?
O12 N3 O13 116.8(4) . . ?
O13 N3 Gd1 58.4(3) . . ?
O14 N3 Gd1 170.9(4) . . ?
O14 N3 O12 121.1(5) . . ?
O14 N3 O13 122.0(5) . . ?
N3 O12 Gd1 95.8(3) . . ?
N3 O13 Gd1 96.3(3) . . ?
N41 C41 C42 176.0(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.94(3) 1.83(4) 2.709(5) 154(5) . yes
O5 H5 O11 0.85(3) 2.37(6) 2.794(5) 111(5) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_12-mn4yb2
_database_code_depnum_ccdc_archive 'CCDC 1560620'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Yb2, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Mn4 N9 O28 Yb2'
_chemical_formula_weight         1920.34
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7488(18)
_cell_length_b                   13.9263(10)
_cell_length_c                   22.5440(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.921(1)
_cell_angle_gamma                90
_cell_volume                     7541.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0593 before and 0.0206 after correction.
The Ratio of minimum to maximum transmission is 0.7894.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.192
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8129
_reflns_number_total             8563
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8563
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+18.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3A-H3AA = O3B-H3AA
 0.88 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C5, C6B, C6A, O3A, O3B, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C16, C17, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16, C17, C18A, C19A, C20A}
5. Others
 Fixed Sof: H5AA(0.64) H5AB(0.64) H5BC(0.36) H5BD(0.36) C6A(0.64) H6AA(0.64)
 H6AB(0.64) O3A(0.64) C6B(0.36) H6BA(0.36) H6BB(0.36) O3B(0.36) C18A(0.46)
 H18A(0.46) H18B(0.46) H18C(0.46) C19A(0.46) H19A(0.46) H19B(0.46) H19C(0.46)
 C20A(0.46) H20A(0.46) H20B(0.46) H20C(0.46) C18B(0.54) H18D(0.54) H18E(0.54)
 H18F(0.54) C19B(0.54) H19D(0.54) H19E(0.54) H19F(0.54) C20B(0.54) H20D(0.54)
 H20E(0.54) H20F(0.54) H34A(0.5) H34B(0.5) H34C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.18273(2) 0.33046(2) 0.38457(2) 0.02006(4) Uani 1 1 d . . . . .
Mn1 Mn 0.29779(2) 0.30332(3) 0.49217(2) 0.01900(8) Uani 1 1 d . . . . .
Mn2 Mn 0.26871(2) 0.10837(3) 0.41781(2) 0.02149(8) Uani 1 1 d . U . . .
O1 O 0.22027(7) 0.32368(12) 0.48663(8) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.30411(10) 0.10689(17) 0.32825(11) 0.0282(5) Uani 1 1 d . . . . .
C1 C 0.26660(15) 0.0463(2) 0.28118(13) 0.0349(7) Uani 1 1 d . . . . .
H1A H 0.287486 0.023286 0.251600 0.042 Uiso 1 1 calc R . . . .
H1B H 0.235249 0.086122 0.258548 0.042 Uiso 1 1 calc R . . . .
C2 C 0.24361(14) -0.0393(2) 0.30825(13) 0.0334(6) Uani 1 1 d . . . . .
H2A H 0.216701 -0.073473 0.275454 0.040 Uiso 1 1 calc R . . . .
H2B H 0.274384 -0.084131 0.325627 0.040 Uiso 1 1 calc R . . . .
N2 N 0.21565(10) -0.01096(16) 0.35658(11) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.30215(13) 0.2079(2) 0.30666(13) 0.0291(6) Uani 1 1 d . . . . .
H3A H 0.265403 0.220400 0.278649 0.035 Uiso 1 1 calc R . . . .
H3B H 0.330966 0.217326 0.283421 0.035 Uiso 1 1 calc R . . . .
C4 C 0.31169(11) 0.27909(19) 0.35910(12) 0.0250(5) Uani 1 1 d . . . . .
H4A H 0.350234 0.272756 0.384312 0.030 Uiso 1 1 calc R . . . .
H4B H 0.306769 0.345331 0.342745 0.030 Uiso 1 1 calc R . . . .
O2 O 0.27309(7) 0.26147(13) 0.39600(8) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.36220(15) 0.0712(3) 0.34438(16) 0.0458(8) Uani 1 1 d . U . . .
H5AA H 0.387621 0.126343 0.345436 0.055 Uiso 0.64 1 calc R . . A 1
H5AB H 0.367453 0.027173 0.311729 0.055 Uiso 0.64 1 calc R . . A 1
H5BC H 0.362390 0.005401 0.327742 0.055 Uiso 0.36 1 calc R . . B 2
H5BD H 0.384571 0.112066 0.323439 0.055 Uiso 0.36 1 calc R . . B 2
C6A C 0.3784(2) 0.0200(4) 0.4038(3) 0.0324(11) Uani 0.64 1 d . U . C 1
H6AA H 0.358876 -0.042468 0.401134 0.039 Uiso 0.64 1 calc R . . C 1
H6AB H 0.419024 0.007843 0.414741 0.039 Uiso 0.64 1 calc R . . C 1
O3A O 0.3629(4) 0.0812(6) 0.4503(5) 0.0328(15) Uani 0.64 1 d D U . C 1
C6B C 0.3888(5) 0.0684(10) 0.4064(6) 0.047(2) Uani 0.36 1 d . U . C 2
H6BA H 0.417368 0.017224 0.413056 0.056 Uiso 0.36 1 calc R . . C 2
H6BB H 0.408302 0.130250 0.417768 0.056 Uiso 0.36 1 calc R . . C 2
O3B O 0.3541(8) 0.0523(11) 0.4450(8) 0.034(3) Uani 0.36 1 d D U . C 2
H3AA H 0.3687(15) 0.051(3) 0.4819(12) 0.040 Uiso 1 1 d DR . . . .
C7 C 0.16138(12) 0.0380(2) 0.33215(13) 0.0297(6) Uani 1 1 d . . . . .
H7A H 0.132648 -0.010621 0.315109 0.036 Uiso 1 1 calc R . . . .
H7B H 0.164729 0.081679 0.298570 0.036 Uiso 1 1 calc R . . . .
C8 C 0.14313(11) 0.09527(19) 0.38141(13) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.107839 0.129092 0.363254 0.031 Uiso 1 1 calc R . . . .
H8B H 0.136440 0.051083 0.413292 0.031 Uiso 1 1 calc R . . . .
O4 O 0.18486(7) 0.16358(12) 0.40839(8) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.20810(13) -0.0972(2) 0.39245(14) 0.0317(6) Uani 1 1 d . . . . .
H9A H 0.200836 -0.153817 0.365171 0.038 Uiso 1 1 calc R . . . .
H9B H 0.175487 -0.087808 0.410064 0.038 Uiso 1 1 calc R . . . .
C10 C 0.25927(14) -0.11495(19) 0.44321(14) 0.0329(6) Uani 1 1 d . . . . .
H10A H 0.253118 -0.169251 0.469162 0.039 Uiso 1 1 calc R . . . .
H10B H 0.291727 -0.129796 0.426322 0.039 Uiso 1 1 calc R . . . .
O5 O 0.26805(10) -0.02866(15) 0.47729(10) 0.0381(5) Uani 1 1 d D . . . .
H5 H 0.2973(13) -0.032(3) 0.5034(16) 0.046 Uiso 1 1 d DR . . . .
O6 O 0.31626(8) 0.43362(13) 0.46996(9) 0.0270(4) Uani 1 1 d . . . . .
O7 O 0.24240(8) 0.45999(13) 0.39237(9) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.28850(11) 0.48313(18) 0.42559(12) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.31642(12) 0.5754(2) 0.40999(13) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.35522(15) 0.6192(2) 0.46644(15) 0.0415(8) Uani 1 1 d . . . . .
H13A H 0.383677 0.572124 0.485086 0.062 Uiso 1 1 calc R . . . .
H13B H 0.373229 0.676342 0.454567 0.062 Uiso 1 1 calc R . . . .
H13C H 0.333692 0.637357 0.495935 0.062 Uiso 1 1 calc R . . . .
C14 C 0.35065(14) 0.5458(2) 0.36429(15) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.325886 0.517546 0.327918 0.056 Uiso 1 1 calc R . . . .
H14B H 0.369074 0.602425 0.352448 0.056 Uiso 1 1 calc R . . . .
H14C H 0.378785 0.498434 0.383393 0.056 Uiso 1 1 calc R . . . .
C15 C 0.27181(15) 0.6484(2) 0.38051(16) 0.0380(7) Uani 1 1 d . . . . .
H15A H 0.247032 0.619800 0.344290 0.057 Uiso 1 1 calc R . . . .
H15B H 0.250138 0.666582 0.409864 0.057 Uiso 1 1 calc R . . . .
H15C H 0.289676 0.705566 0.368496 0.057 Uiso 1 1 calc R . . . .
O8 O 0.37656(8) 0.27796(15) 0.49897(9) 0.0289(4) Uani 1 1 d . . . . .
O9 O 0.40099(8) 0.20235(14) 0.58863(9) 0.0295(4) Uani 1 1 d . . . . .
C16 C 0.41196(11) 0.24184(19) 0.54338(13) 0.0255(5) Uani 1 1 d D . . . .
C17 C 0.47318(12) 0.2524(2) 0.54042(15) 0.0360(7) Uani 1 1 d D . . . .
C18A C 0.5095(4) 0.1731(7) 0.5724(5) 0.061(3) Uiso 0.46 1 d D . . D 1
H18A H 0.547844 0.183585 0.569002 0.091 Uiso 0.46 1 calc R . . D 1
H18B H 0.508630 0.172153 0.615595 0.091 Uiso 0.46 1 calc R . . D 1
H18C H 0.495982 0.111518 0.553479 0.091 Uiso 0.46 1 calc R . . D 1
C19A C 0.4763(4) 0.2587(7) 0.4725(3) 0.0437(19) Uiso 0.46 1 d D . . D 1
H19A H 0.452269 0.310945 0.452181 0.066 Uiso 0.46 1 calc R . . D 1
H19B H 0.514770 0.271276 0.470504 0.066 Uiso 0.46 1 calc R . . D 1
H19C H 0.463740 0.197878 0.451859 0.066 Uiso 0.46 1 calc R . . D 1
C20A C 0.4926(4) 0.3494(6) 0.5721(5) 0.059(2) Uiso 0.46 1 d D . . D 1
H20A H 0.468647 0.401163 0.551005 0.088 Uiso 0.46 1 calc R . . D 1
H20B H 0.490191 0.346656 0.614819 0.088 Uiso 0.46 1 calc R . . D 1
H20C H 0.531180 0.361821 0.570474 0.088 Uiso 0.46 1 calc R . . D 1
C18B C 0.5004(3) 0.1509(5) 0.5502(4) 0.0525(19) Uiso 0.54 1 d D . . D 2
H18D H 0.481831 0.108382 0.516863 0.079 Uiso 0.54 1 calc R . . D 2
H18E H 0.539973 0.155995 0.550545 0.079 Uiso 0.54 1 calc R . . D 2
H18F H 0.496507 0.124630 0.589251 0.079 Uiso 0.54 1 calc R . . D 2
C19B C 0.4790(3) 0.2955(6) 0.4799(3) 0.0497(18) Uiso 0.54 1 d D . . D 2
H19D H 0.460652 0.253540 0.446180 0.075 Uiso 0.54 1 calc R . . D 2
H19E H 0.461423 0.359075 0.474461 0.075 Uiso 0.54 1 calc R . . D 2
H19F H 0.518489 0.301678 0.480343 0.075 Uiso 0.54 1 calc R . . D 2
C20B C 0.5015(4) 0.3180(6) 0.5914(4) 0.063(2) Uiso 0.54 1 d D . . D 2
H20D H 0.498145 0.291247 0.630549 0.095 Uiso 0.54 1 calc R . . D 2
H20E H 0.540943 0.324009 0.591357 0.095 Uiso 0.54 1 calc R . . D 2
H20F H 0.483877 0.381406 0.585476 0.095 Uiso 0.54 1 calc R . . D 2
O10 O 0.12355(10) 0.45491(16) 0.34034(13) 0.0468(6) Uani 1 1 d . . . . .
O11 O 0.14111(12) 0.4905(2) 0.43699(13) 0.0688(9) Uani 1 1 d . . . . .
C21 C 0.11893(13) 0.5103(2) 0.38221(15) 0.0367(7) Uani 1 1 d . . . . .
C22 C 0.08566(14) 0.6030(2) 0.36566(16) 0.0386(7) Uani 1 1 d . . . . .
C23 C 0.02525(17) 0.5815(3) 0.3658(2) 0.0667(12) Uani 1 1 d . . . . .
H23A H 0.023287 0.559517 0.406563 0.100 Uiso 1 1 calc R . . . .
H23B H 0.002912 0.639941 0.355361 0.100 Uiso 1 1 calc R . . . .
H23C H 0.010754 0.531365 0.335737 0.100 Uiso 1 1 calc R . . . .
C24 C 0.1085(2) 0.6789(4) 0.4145(3) 0.0902(19) Uani 1 1 d . . . . .
H24A H 0.105214 0.655395 0.454520 0.135 Uiso 1 1 calc R . . . .
H24B H 0.147684 0.691384 0.415767 0.135 Uiso 1 1 calc R . . . .
H24C H 0.087063 0.738390 0.404598 0.135 Uiso 1 1 calc R . . . .
C25 C 0.0901(3) 0.6370(4) 0.3036(3) 0.106(2) Uani 1 1 d . . . . .
H25A H 0.129147 0.650356 0.304488 0.159 Uiso 1 1 calc R . . . .
H25B H 0.075920 0.587127 0.273201 0.159 Uiso 1 1 calc R . . . .
H25C H 0.068078 0.695704 0.292825 0.159 Uiso 1 1 calc R . . . .
N3 N 0.15487(11) 0.30533(18) 0.25525(11) 0.0302(5) Uani 1 1 d . . . . .
O12 O 0.12985(9) 0.26004(15) 0.28957(9) 0.0354(5) Uani 1 1 d . . . . .
O13 O 0.19719(9) 0.35277(15) 0.28207(9) 0.0324(4) Uani 1 1 d . . . . .
O14 O 0.13917(12) 0.3027(2) 0.19965(10) 0.0547(7) Uani 1 1 d . . . . .
N31 N 0.4207(3) 0.3443(5) 0.2867(4) 0.142(3) Uani 1 1 d . . . . .
C31 C 0.4601(3) 0.3807(4) 0.3116(3) 0.0864(18) Uani 1 1 d . . . . .
C32 C 0.5101(3) 0.4275(4) 0.3434(3) 0.103(2) Uani 1 1 d . . . . .
H32A H 0.541680 0.383855 0.346621 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.506827 0.445517 0.384417 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.515925 0.485332 0.320938 0.154 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6256(5) 0.250000 0.0855(18) Uani 1 2 d S T P . .
C33 C 0.500000 0.7064(5) 0.250000 0.0642(16) Uani 1 2 d S T P . .
C34 C 0.500000 0.8110(5) 0.250000 0.076(2) Uani 1 2 d S T P . .
H34A H 0.486900 0.834439 0.208006 0.113 Uiso 0.5 1 calc GR . . E -1
H34B H 0.537868 0.834439 0.267180 0.113 Uiso 0.5 1 calc GR . . E -1
H34C H 0.475232 0.834439 0.274814 0.113 Uiso 0.5 1 calc GR . . E -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
Yb1 O1 2.2666(18) . ?
Yb1 O2 2.3902(18) . ?
Yb1 O4 2.3831(17) . ?
Yb1 O7 2.3110(19) . ?
Yb1 O9 2.3387(19) 7_556 ?
Yb1 O10 2.332(2) . ?
Yb1 O11 2.830(4) . ?
Yb1 O12 2.432(2) . ?
Yb1 O13 2.442(2) . ?
Mn1 O1 1.9129(17) 7_556 ?
Mn1 O1 1.9134(18) . ?
Mn1 O2 2.1854(18) . ?
Mn1 O4 2.2272(19) 7_556 ?
Mn1 O6 1.9653(19) . ?
Mn1 O8 1.9508(19) . ?
Mn2 O1 2.3082(18) 7_556 ?
Mn2 N1 2.387(2) . ?
Mn2 N2 2.349(2) . ?
Mn2 O2 2.1967(18) . ?
Mn2 O3A 2.300(11) . ?
Mn2 O3B 2.20(2) . ?
Mn2 O4 2.1749(18) . ?
Mn2 O5 2.335(2) . ?
N1 C1 1.492(4) . ?
N1 C3 1.485(4) . ?
N1 C5 1.481(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.478(3) . ?
N2 C7 1.489(4) . ?
N2 C9 1.484(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.431(3) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.485(7) . ?
C5 C6B 1.396(13) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.471(12) . ?
O3A H3AA 0.81(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.38(2) . ?
O3B H3AA 0.82(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.428(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.415(3) . ?
O5 H5 0.82(3) . ?
O6 C11 1.272(3) . ?
O7 C11 1.247(3) . ?
C11 C12 1.539(4) . ?
C12 C13 1.525(4) . ?
C12 C14 1.539(4) . ?
C12 C15 1.530(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.265(3) . ?
O9 C16 1.245(3) . ?
C16 C17 1.539(4) . ?
C17 C18A 1.496(9) . ?
C17 C19A 1.555(8) . ?
C17 C20A 1.549(9) . ?
C17 C18B 1.558(7) . ?
C17 C19B 1.528(7) . ?
C17 C20B 1.502(8) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O10 C21 1.246(4) . ?
O11 C21 1.256(4) . ?
C21 C22 1.527(4) . ?
C22 C23 1.526(5) . ?
C22 C24 1.534(6) . ?
C22 C25 1.505(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.269(3) . ?
N3 O13 1.263(3) . ?
N3 O14 1.220(3) . ?
N31 C31 1.122(8) . ?
C31 C32 1.429(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.125(9) . ?
C33 C34 1.457(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 74.30(6) . . ?
O1 Yb1 O4 75.47(6) . . ?
O1 Yb1 O7 81.77(6) . . ?
O1 Yb1 O9 84.37(7) . 7_556 ?
O1 Yb1 O10 121.78(8) . . ?
O1 Yb1 O11 73.16(7) . . ?
O1 Yb1 O12 151.59(6) . . ?
O1 Yb1 O13 148.03(7) . . ?
O2 Yb1 O11 134.15(7) . . ?
O2 Yb1 O12 102.95(7) . . ?
O2 Yb1 O13 78.86(6) . . ?
O4 Yb1 O2 67.31(6) . . ?
O4 Yb1 O11 131.64(7) . . ?
O4 Yb1 O12 77.48(7) . . ?
O4 Yb1 O13 109.70(7) . . ?
O7 Yb1 O2 75.01(6) . . ?
O7 Yb1 O4 139.90(6) . . ?
O7 Yb1 O9 136.26(7) . 7_556 ?
O7 Yb1 O10 77.09(8) . . ?
O7 Yb1 O11 69.12(7) . . ?
O7 Yb1 O12 125.49(7) . . ?
O7 Yb1 O13 74.71(7) . . ?
O9 Yb1 O2 139.26(6) 7_556 . ?
O9 Yb1 O4 73.99(7) 7_556 . ?
O9 Yb1 O11 67.16(7) 7_556 . ?
O9 Yb1 O12 79.99(7) 7_556 . ?
O9 Yb1 O13 127.59(7) 7_556 . ?
O10 Yb1 O2 145.06(7) . . ?
O10 Yb1 O4 142.99(7) . . ?
O10 Yb1 O9 75.60(8) . 7_556 ?
O10 Yb1 O11 48.64(8) . . ?
O10 Yb1 O12 76.92(8) . . ?
O10 Yb1 O13 73.79(8) . . ?
O12 Yb1 O11 120.84(8) . . ?
O12 Yb1 O13 52.28(7) . . ?
O13 Yb1 O11 116.48(7) . . ?
O1 Mn1 O1 82.10(8) 7_556 . ?
O1 Mn1 O2 88.56(7) 7_556 . ?
O1 Mn1 O2 86.45(7) . . ?
O1 Mn1 O4 89.00(7) . 7_556 ?
O1 Mn1 O4 86.55(7) 7_556 7_556 ?
O1 Mn1 O6 179.72(8) 7_556 . ?
O1 Mn1 O6 97.91(8) . . ?
O1 Mn1 O8 95.86(8) 7_556 . ?
O1 Mn1 O8 177.94(8) . . ?
O2 Mn1 O4 173.74(7) . 7_556 ?
O6 Mn1 O2 91.16(7) . . ?
O6 Mn1 O4 93.73(7) . 7_556 ?
O8 Mn1 O2 93.75(7) . . ?
O8 Mn1 O4 90.65(8) . 7_556 ?
O8 Mn1 O6 84.14(8) . . ?
O1 Mn2 N1 143.91(8) 7_556 . ?
O1 Mn2 N2 139.66(7) 7_556 . ?
O1 Mn2 O5 79.32(7) 7_556 . ?
N2 Mn2 N1 76.34(8) . . ?
O2 Mn2 O1 79.04(6) . 7_556 ?
O2 Mn2 N1 76.77(7) . . ?
O2 Mn2 N2 127.28(8) . . ?
O2 Mn2 O3A 97.48(19) . . ?
O2 Mn2 O3B 108.2(4) . . ?
O2 Mn2 O5 158.36(7) . . ?
O3A Mn2 O1 83.5(2) . 7_556 ?
O3A Mn2 N1 73.6(3) . . ?
O3A Mn2 N2 116.8(2) . . ?
O3A Mn2 O5 80.2(2) . . ?
O3B Mn2 N1 73.1(5) . . ?
O3B Mn2 N2 106.1(3) . . ?
O3B Mn2 O5 71.8(4) . . ?
O4 Mn2 O1 80.91(7) . 7_556 ?
O4 Mn2 N1 117.14(8) . . ?
O4 Mn2 N2 78.89(7) . . ?
O4 Mn2 O2 74.47(7) . . ?
O4 Mn2 O3A 163.6(2) . . ?
O4 Mn2 O3B 169.7(5) . . ?
O4 Mn2 O5 101.93(8) . . ?
O5 Mn2 N1 122.25(8) . . ?
O5 Mn2 N2 71.29(8) . . ?
Yb1 O1 Mn2 149.08(8) . 7_556 ?
Mn1 O1 Yb1 103.42(8) . . ?
Mn1 O1 Yb1 103.23(7) 7_556 . ?
Mn1 O1 Mn1 97.90(8) 7_556 . ?
Mn1 O1 Mn2 97.35(7) 7_556 7_556 ?
Mn1 O1 Mn2 96.22(7) . 7_556 ?
C1 N1 Mn2 108.32(17) . . ?
C3 N1 Mn2 106.23(15) . . ?
C3 N1 C1 109.7(2) . . ?
C5 N1 Mn2 109.10(18) . . ?
C5 N1 C1 112.7(2) . . ?
C5 N1 C3 110.6(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.9(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.10(18) . . ?
C2 N2 C7 113.0(2) . . ?
C2 N2 C9 109.2(2) . . ?
C7 N2 Mn2 102.74(15) . . ?
C9 N2 Mn2 112.19(17) . . ?
C9 N2 C7 110.6(2) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.1(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.9(2) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Yb1 91.77(6) . . ?
Mn1 O2 Mn2 93.09(7) . . ?
Mn2 O2 Yb1 108.61(7) . . ?
C4 O2 Yb1 127.34(15) . . ?
C4 O2 Mn1 117.68(15) . . ?
C4 O2 Mn2 111.86(15) . . ?
N1 C5 H5AA 108.6 . . ?
N1 C5 H5AB 108.6 . . ?
N1 C5 H5BC 108.1 . . ?
N1 C5 H5BD 108.1 . . ?
N1 C5 C6A 114.7(3) . . ?
H5AA C5 H5AB 107.6 . . ?
H5BC C5 H5BD 107.3 . . ?
C6A C5 H5AA 108.6 . . ?
C6A C5 H5AB 108.6 . . ?
C6B C5 N1 116.8(5) . . ?
C6B C5 H5BC 108.1 . . ?
C6B C5 H5BD 108.1 . . ?
C5 C6A H6AA 110.2 . . ?
C5 C6A H6AB 110.2 . . ?
H6AA C6A H6AB 108.5 . . ?
O3A C6A C5 107.7(5) . . ?
O3A C6A H6AA 110.2 . . ?
O3A C6A H6AB 110.2 . . ?
Mn2 O3A H3AA 108(3) . . ?
C6A O3A Mn2 106.7(6) . . ?
C6A O3A H3AA 108(3) . . ?
C5 C6B H6BA 108.5 . . ?
C5 C6B H6BB 108.5 . . ?
H6BA C6B H6BB 107.5 . . ?
O3B C6B C5 114.9(11) . . ?
O3B C6B H6BA 108.5 . . ?
O3B C6B H6BB 108.5 . . ?
Mn2 O3B H3AA 117(3) . . ?
C6B O3B Mn2 117.9(13) . . ?
C6B O3B H3AA 117(3) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.7(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.4(2) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Yb1 90.77(6) 7_556 . ?
Mn2 O4 Yb1 109.61(7) . . ?
Mn2 O4 Mn1 91.52(7) . 7_556 ?
C8 O4 Yb1 125.39(16) . . ?
C8 O4 Mn1 120.74(15) . 7_556 ?
C8 O4 Mn2 112.43(15) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.7(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.3(2) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 110(3) . . ?
C10 O5 Mn2 113.82(17) . . ?
C10 O5 H5 109(3) . . ?
C11 O6 Mn1 125.89(17) . . ?
C11 O7 Yb1 136.30(17) . . ?
O6 C11 C12 116.4(2) . . ?
O7 C11 O6 125.1(2) . . ?
O7 C11 C12 118.3(2) . . ?
C11 C12 C14 106.2(2) . . ?
C13 C12 C11 111.7(2) . . ?
C13 C12 C14 109.2(3) . . ?
C13 C12 C15 109.9(3) . . ?
C15 C12 C11 109.7(2) . . ?
C15 C12 C14 110.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 128.53(17) . . ?
C16 O9 Yb1 132.80(18) . 7_556 ?
O8 C16 C17 115.4(2) . . ?
O9 C16 O8 125.3(2) . . ?
O9 C16 C17 119.3(3) . . ?
C16 C17 C19A 109.3(4) . . ?
C16 C17 C20A 105.2(4) . . ?
C16 C17 C18B 107.7(4) . . ?
C18A C17 C16 113.1(5) . . ?
C18A C17 C19A 110.5(6) . . ?
C18A C17 C20A 109.8(6) . . ?
C20A C17 C19A 108.8(6) . . ?
C19B C17 C16 112.4(4) . . ?
C19B C17 C18B 110.6(5) . . ?
C20B C17 C16 107.9(4) . . ?
C20B C17 C18B 109.7(5) . . ?
C20B C17 C19B 108.5(5) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Yb1 107.4(2) . . ?
C21 O11 Yb1 83.1(2) . . ?
O10 C21 Yb1 48.87(17) . . ?
O10 C21 O11 120.7(3) . . ?
O10 C21 C22 118.7(3) . . ?
O11 C21 Yb1 72.0(2) . . ?
O11 C21 C22 120.6(3) . . ?
C22 C21 Yb1 167.1(2) . . ?
C21 C22 C24 108.8(3) . . ?
C23 C22 C21 107.8(3) . . ?
C23 C22 C24 108.9(3) . . ?
C25 C22 C21 109.7(3) . . ?
C25 C22 C23 110.8(4) . . ?
C25 C22 C24 110.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Yb1 58.07(13) . . ?
O13 N3 Yb1 58.50(13) . . ?
O13 N3 O12 116.0(2) . . ?
O14 N3 Yb1 173.1(2) . . ?
O14 N3 O12 122.0(3) . . ?
O14 N3 O13 122.0(3) . . ?
N3 O12 Yb1 95.64(16) . . ?
N3 O13 Yb1 95.33(15) . . ?
N31 C31 C32 179.7(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.81(3) 1.99(3) 2.755(11) 158(4) 7_556 yes
O3B H3AA O11 0.82(3) 1.99(3) 2.700(19) 144(4) 7_556 yes
O5 H5 O11 0.82(3) 1.87(3) 2.642(3) 158(4) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_10-mn4er2
_database_code_depnum_ccdc_archive 'CCDC 1560618'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Er2 Mn4 N6 O28, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Er2 Mn4 N9 O28'
_chemical_formula_weight         1908.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.901(3)
_cell_length_b                   13.9253(11)
_cell_length_c                   22.556(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.852(14)
_cell_angle_gamma                90
_cell_volume                     7594.0(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    2.912
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24444
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.959
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5922
_reflns_number_total             7110
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+9.8722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3A-H3AA = O3B-H3AA = O5-H5
 0.88 with sigma of 0.02
 C6B-C5 \\sim C6A-C5
 with sigma of 0.02
 O3B-C6B \\sim O3A-C6A
 with sigma of 0.02
 N31A-C31A \\sim N31B-C31B \\sim N32-C33
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A \\sim C34-C33
 with sigma of 0.02
 N31A-C32A \\sim N31B-C32B \\sim N32-C34
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O3A, O3B, C6A, C6B, C5, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C16, C17, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16, C17, C18A, C19A, C20A}
5. Others
 Fixed Sof: H5AA(0.59) H5AB(0.59) H5BC(0.41) H5BD(0.41) C6A(0.59) H6AA(0.59)
 H6AB(0.59) O3A(0.59) C6B(0.41) H6BA(0.41) H6BB(0.41) O3B(0.41) C18A(0.51)
 H18A(0.51) H18B(0.51) H18C(0.51) C19A(0.51) H19A(0.51) H19B(0.51) H19C(0.51)
 C20A(0.51) H20A(0.51) H20B(0.51) H20C(0.51) C18B(0.49) H18D(0.49) H18E(0.49)
 H18F(0.49) C19B(0.49) H19D(0.49) H19E(0.49) H19F(0.49) C20B(0.49) H20D(0.49)
 H20E(0.49) H20F(0.49) H34A(0.5) H34B(0.5) H34C(0.5) C31A(0.5) N31B(0.5)
 N31A(0.5) C32B(0.5) C31B(0.5) C32A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
6.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
Attempts at such refinement on the disordered MeCN (C32A, C32B) did not 
converge and these hydrogens were therefore not modelled.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Er1 Er 0.18241(2) 0.33124(2) 0.38385(2) 0.02209(9) Uani 1 1 d . . . . .
Mn1 Mn 0.29774(3) 0.30283(5) 0.49202(3) 0.02106(15) Uani 1 1 d . . . . .
Mn2 Mn 0.26846(3) 0.10796(5) 0.41808(3) 0.02443(16) Uani 1 1 d . U . . .
O1 O 0.22051(12) 0.3235(2) 0.48672(13) 0.0209(6) Uani 1 1 d . . . . .
N1 N 0.30435(18) 0.1050(3) 0.32902(18) 0.0347(9) Uani 1 1 d . . . . .
C1 C 0.2661(3) 0.0446(4) 0.2819(2) 0.0450(14) Uani 1 1 d . . . . .
H1A H 0.235392 0.084675 0.259939 0.054 Uiso 1 1 calc R . . . .
H1B H 0.286242 0.021821 0.252172 0.054 Uiso 1 1 calc R . . . .
C2 C 0.2432(3) -0.0403(4) 0.3086(2) 0.0443(13) Uani 1 1 d . . . . .
H2A H 0.216454 -0.073658 0.276123 0.053 Uiso 1 1 calc R . . . .
H2B H 0.273279 -0.085225 0.325436 0.053 Uiso 1 1 calc R . . . .
N2 N 0.21570(17) -0.0117(3) 0.35731(18) 0.0318(9) Uani 1 1 d . . . . .
C3 C 0.3030(2) 0.2055(4) 0.3073(2) 0.0324(11) Uani 1 1 d . . . . .
H3A H 0.267222 0.217574 0.278749 0.039 Uiso 1 1 calc R . . . .
H3B H 0.331911 0.214263 0.285044 0.039 Uiso 1 1 calc R . . . .
C4 C 0.31134(19) 0.2781(4) 0.3587(2) 0.0285(10) Uani 1 1 d . . . . .
H4A H 0.349340 0.273896 0.383688 0.034 Uiso 1 1 calc R . . . .
H4B H 0.305552 0.343128 0.341745 0.034 Uiso 1 1 calc R . . . .
O2 O 0.27338(12) 0.2601(2) 0.39591(13) 0.0243(6) Uani 1 1 d . . . . .
C5 C 0.3615(3) 0.0677(5) 0.3458(3) 0.0596(18) Uani 1 1 d D U . . .
H5AA H 0.366101 0.022130 0.314235 0.072 Uiso 0.59 1 calc R . . A 1
H5AB H 0.386926 0.121332 0.345363 0.072 Uiso 0.59 1 calc R . . A 1
H5BC H 0.360664 0.000845 0.332018 0.072 Uiso 0.41 1 calc R . . B 2
H5BD H 0.383372 0.104054 0.322625 0.072 Uiso 0.41 1 calc R . . B 2
C6A C 0.3780(5) 0.0200(9) 0.4052(4) 0.044(3) Uani 0.59 1 d D U . C 1
H6AA H 0.358930 -0.041859 0.403844 0.053 Uiso 0.59 1 calc R . . C 1
H6AB H 0.417943 0.008143 0.415701 0.053 Uiso 0.59 1 calc R . . C 1
O3A O 0.3632(6) 0.0821(9) 0.4505(6) 0.041(3) Uani 0.59 1 d D U . C 1
C6B C 0.3899(6) 0.0703(16) 0.4080(6) 0.050(4) Uani 0.41 1 d D U . C 2
H6BA H 0.406608 0.133866 0.417787 0.061 Uiso 0.41 1 calc R . . C 2
H6BB H 0.419839 0.022785 0.415398 0.061 Uiso 0.41 1 calc R . . C 2
O3B O 0.3536(7) 0.0504(13) 0.4474(8) 0.031(4) Uani 0.41 1 d D U . C 2
H3AA H 0.370(2) 0.057(4) 0.4866(9) 0.038 Uiso 1 1 d DR . . . .
C7 C 0.1617(2) 0.0368(4) 0.3331(2) 0.0352(11) Uani 1 1 d . . . . .
H7A H 0.133518 -0.011628 0.316627 0.042 Uiso 1 1 calc R . . . .
H7B H 0.164732 0.079781 0.299712 0.042 Uiso 1 1 calc R . . . .
C8 C 0.14362(19) 0.0943(4) 0.3822(2) 0.0303(10) Uani 1 1 d . . . . .
H8A H 0.108910 0.127710 0.364245 0.036 Uiso 1 1 calc R . . . .
H8B H 0.137066 0.050730 0.413876 0.036 Uiso 1 1 calc R . . . .
O4 O 0.18514(13) 0.1627(2) 0.40892(14) 0.0251(7) Uani 1 1 d . . . . .
C9 C 0.2089(2) -0.0986(4) 0.3936(2) 0.0392(12) Uani 1 1 d . . . . .
H9A H 0.176607 -0.090341 0.410784 0.047 Uiso 1 1 calc R . . . .
H9B H 0.202470 -0.154892 0.366738 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2592(2) -0.1147(4) 0.4440(2) 0.0402(12) Uani 1 1 d . . . . .
H10A H 0.253360 -0.168635 0.469734 0.048 Uiso 1 1 calc R . . . .
H10B H 0.291252 -0.129018 0.427437 0.048 Uiso 1 1 calc R . . . .
O5 O 0.26773(18) -0.0289(3) 0.47819(17) 0.0444(9) Uani 1 1 d D . . . .
H5 H 0.2994(15) -0.030(5) 0.506(2) 0.053 Uiso 1 1 d DR . . . .
O6 O 0.31626(13) 0.4323(2) 0.46917(14) 0.0307(7) Uani 1 1 d . . . . .
O7 O 0.24379(13) 0.4599(2) 0.39111(14) 0.0296(7) Uani 1 1 d . . . . .
C11 C 0.28910(19) 0.4823(3) 0.4246(2) 0.0272(10) Uani 1 1 d . . . . .
C12 C 0.3175(2) 0.5744(4) 0.4099(2) 0.0321(10) Uani 1 1 d . . . . .
C13 C 0.3565(3) 0.6170(5) 0.4666(3) 0.0504(16) Uani 1 1 d . . . . .
H13A H 0.383914 0.569420 0.484884 0.076 Uiso 1 1 calc R . . . .
H13B H 0.374828 0.672921 0.455026 0.076 Uiso 1 1 calc R . . . .
H13C H 0.335417 0.635581 0.495752 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3515(2) 0.5442(4) 0.3641(3) 0.0444(13) Uani 1 1 d . . . . .
H14A H 0.327001 0.517033 0.327999 0.067 Uiso 1 1 calc R . . . .
H14B H 0.370146 0.599878 0.352710 0.067 Uiso 1 1 calc R . . . .
H14C H 0.378745 0.496542 0.382852 0.067 Uiso 1 1 calc R . . . .
C15 C 0.2738(3) 0.6483(4) 0.3803(3) 0.0450(13) Uani 1 1 d . . . . .
H15A H 0.249379 0.620402 0.344403 0.067 Uiso 1 1 calc R . . . .
H15B H 0.252493 0.667069 0.409181 0.067 Uiso 1 1 calc R . . . .
H15C H 0.291905 0.704409 0.368455 0.067 Uiso 1 1 calc R . . . .
O8 O 0.37614(13) 0.2765(3) 0.49908(14) 0.0329(8) Uani 1 1 d . . . . .
O9 O 0.40186(13) 0.2038(3) 0.58986(15) 0.0315(7) Uani 1 1 d . . . . .
C16 C 0.41174(19) 0.2434(4) 0.5437(2) 0.0289(10) Uani 1 1 d D . . . .
C17 C 0.4728(2) 0.2555(4) 0.5409(2) 0.0413(13) Uani 1 1 d D . . . .
C18A C 0.5082(6) 0.1726(9) 0.5706(7) 0.056(3) Uiso 0.51 1 d D . . D 1
H18A H 0.496004 0.114110 0.547963 0.084 Uiso 0.51 1 calc R . . D 1
H18B H 0.546515 0.185011 0.570504 0.084 Uiso 0.51 1 calc R . . D 1
H18C H 0.504830 0.165324 0.612282 0.084 Uiso 0.51 1 calc R . . D 1
C19A C 0.4769(6) 0.2630(13) 0.4736(5) 0.057(4) Uiso 0.51 1 d D . . D 1
H19A H 0.454282 0.316103 0.453929 0.086 Uiso 0.51 1 calc R . . D 1
H19B H 0.515068 0.273838 0.472396 0.086 Uiso 0.51 1 calc R . . D 1
H19C H 0.463814 0.203753 0.452414 0.086 Uiso 0.51 1 calc R . . D 1
C20A C 0.4917(6) 0.3481(10) 0.5762(7) 0.061(3) Uiso 0.51 1 d D . . D 1
H20A H 0.468817 0.401129 0.556907 0.091 Uiso 0.51 1 calc R . . D 1
H20B H 0.488325 0.341104 0.617930 0.091 Uiso 0.51 1 calc R . . D 1
H20C H 0.530010 0.360791 0.576151 0.091 Uiso 0.51 1 calc R . . D 1
C18B C 0.4980(7) 0.1526(10) 0.5458(9) 0.073(5) Uiso 0.49 1 d D . . D 2
H18D H 0.479544 0.115148 0.510453 0.110 Uiso 0.49 1 calc R . . D 2
H18E H 0.537146 0.156611 0.547227 0.110 Uiso 0.49 1 calc R . . D 2
H18F H 0.492853 0.121850 0.582607 0.110 Uiso 0.49 1 calc R . . D 2
C19B C 0.4784(6) 0.3030(12) 0.4811(6) 0.053(4) Uiso 0.49 1 d D . . D 2
H19D H 0.457947 0.265954 0.446652 0.079 Uiso 0.49 1 calc R . . D 2
H19E H 0.463778 0.367766 0.478881 0.079 Uiso 0.49 1 calc R . . D 2
H19F H 0.517152 0.305163 0.480148 0.079 Uiso 0.49 1 calc R . . D 2
C20B C 0.5034(8) 0.3084(16) 0.5969(8) 0.097(6) Uiso 0.49 1 d D . . D 2
H20D H 0.498411 0.275370 0.633096 0.146 Uiso 0.49 1 calc R . . D 2
H20E H 0.542488 0.310684 0.597584 0.146 Uiso 0.49 1 calc R . . D 2
H20F H 0.489114 0.373287 0.596317 0.146 Uiso 0.49 1 calc R . . D 2
O10 O 0.12220(16) 0.4555(3) 0.33513(18) 0.0442(9) Uani 1 1 d . . . . .
O11 O 0.14452(16) 0.4825(3) 0.43255(17) 0.0463(9) Uani 1 1 d . . . . .
C21 C 0.1198(2) 0.5079(4) 0.3791(2) 0.0373(12) Uani 1 1 d . . . . .
C22 C 0.0871(2) 0.6019(4) 0.3675(3) 0.0443(13) Uani 1 1 d . . . . .
C23 C 0.0273(3) 0.5773(7) 0.3664(5) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.025263 0.550876 0.405621 0.132 Uiso 1 1 calc R . . . .
H23B H 0.004831 0.634900 0.358255 0.132 Uiso 1 1 calc R . . . .
H23C H 0.013569 0.530298 0.334611 0.132 Uiso 1 1 calc R . . . .
C24 C 0.1101(4) 0.6719(6) 0.4204(5) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.106578 0.643458 0.458584 0.130 Uiso 1 1 calc R . . . .
H24B H 0.148737 0.684747 0.422399 0.130 Uiso 1 1 calc R . . . .
H24C H 0.089351 0.731489 0.413571 0.130 Uiso 1 1 calc R . . . .
C25 C 0.0916(6) 0.6432(8) 0.3071(4) 0.123(5) Uani 1 1 d . . . . .
H25A H 0.130016 0.658310 0.308800 0.184 Uiso 1 1 calc R . . . .
H25B H 0.078306 0.596569 0.274965 0.184 Uiso 1 1 calc R . . . .
H25C H 0.069568 0.701170 0.298610 0.184 Uiso 1 1 calc R . . . .
N3 N 0.15556(19) 0.3029(3) 0.25374(18) 0.0361(10) Uani 1 1 d . . . . .
O12 O 0.13055(16) 0.2581(3) 0.28809(15) 0.0413(9) Uani 1 1 d . . . . .
O13 O 0.19710(15) 0.3496(3) 0.28045(15) 0.0373(8) Uani 1 1 d . . . . .
O14 O 0.1398(2) 0.3000(4) 0.19823(16) 0.0614(13) Uani 1 1 d . . . . .
N32 N 0.500000 0.6228(9) 0.250000 0.101(4) Uani 1 2 d DS T P . .
C33 C 0.500000 0.7045(10) 0.250000 0.076(3) Uani 1 2 d DS T P . .
C34 C 0.500000 0.8074(9) 0.250000 0.084(4) Uani 1 2 d DS T P . .
H34A H 0.513034 0.830654 0.291506 0.126 Uiso 0.5 1 calc GR . . E -1
H34B H 0.462731 0.830654 0.233218 0.126 Uiso 0.5 1 calc GR . . E -1
H34C H 0.524236 0.830654 0.225276 0.126 Uiso 0.5 1 calc GR . . E -1
C31A C 0.4541(8) 0.3863(13) 0.3061(9) 0.072(5) Uiso 0.5 1 d D . . F 1
N31B N 0.4356(10) 0.3200(16) 0.3042(12) 0.136(8) Uiso 0.5 1 d D . . G 2
N31A N 0.4137(7) 0.3544(13) 0.2797(8) 0.092(5) Uiso 0.5 1 d D . . F 1
C32B C 0.5230(9) 0.4214(17) 0.3421(11) 0.094(7) Uiso 0.5 1 d D . . G 2
C31B C 0.4719(8) 0.3700(15) 0.3235(10) 0.081(6) Uiso 0.5 1 d D . . G 2
C32A C 0.5031(8) 0.4288(16) 0.3443(10) 0.085(6) Uiso 0.5 1 d D . . F 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
Er1 O1 2.289(3) . ?
Er1 O2 2.427(3) . ?
Er1 O4 2.412(3) . ?
Er1 O7 2.336(3) . ?
Er1 O9 2.364(3) 7_556 ?
Er1 O10 2.379(4) . ?
Er1 O11 2.652(4) . ?
Er1 O12 2.456(3) . ?
Er1 O13 2.459(3) . ?
Mn1 O1 1.906(3) 7_556 ?
Mn1 O1 1.920(3) . ?
Mn1 O2 2.189(3) . ?
Mn1 O4 2.225(3) 7_556 ?
Mn1 O6 1.961(3) . ?
Mn1 O8 1.955(3) . ?
Mn2 O1 2.306(3) 7_556 ?
Mn2 N1 2.386(4) . ?
Mn2 N2 2.349(4) . ?
Mn2 O2 2.187(3) . ?
Mn2 O3A 2.326(17) . ?
Mn2 O3B 2.21(2) . ?
Mn2 O4 2.173(3) . ?
Mn2 O5 2.341(4) . ?
N1 C1 1.503(7) . ?
N1 C3 1.480(7) . ?
N1 C5 1.477(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.501(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 N2 1.482(6) . ?
N2 C7 1.487(7) . ?
N2 C9 1.493(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.516(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 O2 1.428(5) . ?
C5 H5AA 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5BC 0.9800 . ?
C5 H5BD 0.9800 . ?
C5 C6A 1.464(11) . ?
C5 C6B 1.414(14) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A O3A 1.451(12) . ?
O3A H3AA 0.866(19) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B O3B 1.439(14) . ?
O3B H3AA 0.884(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.519(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 O4 1.429(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.494(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 O5 1.411(6) . ?
O5 H5 0.88(2) . ?
O6 C11 1.276(6) . ?
O7 C11 1.238(5) . ?
C11 C12 1.538(6) . ?
C12 C13 1.526(7) . ?
C12 C14 1.543(7) . ?
C12 C15 1.531(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
O8 C16 1.258(6) . ?
O9 C16 1.254(6) . ?
C16 C17 1.546(6) . ?
C17 C18A 1.509(12) . ?
C17 C19A 1.548(11) . ?
C17 C20A 1.529(13) . ?
C17 C18B 1.558(13) . ?
C17 C19B 1.537(12) . ?
C17 C20B 1.504(15) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A H20C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B H19D 0.9700 . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C20B H20D 0.9700 . ?
C20B H20E 0.9700 . ?
C20B H20F 0.9700 . ?
O10 C21 1.244(7) . ?
O11 C21 1.267(6) . ?
C21 C22 1.530(8) . ?
C22 C23 1.523(9) . ?
C22 C24 1.541(10) . ?
C22 C25 1.509(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
N3 O12 1.268(6) . ?
N3 O13 1.248(6) . ?
N3 O14 1.220(5) . ?
N32 C33 1.138(14) . ?
C33 C34 1.434(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C31A N31A 1.130(15) . ?
C31A C32A 1.441(17) . ?
N31B C31B 1.140(16) . ?
C32B C31B 1.433(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 73.62(10) . . ?
O1 Er1 O4 74.61(10) . . ?
O1 Er1 O7 81.94(11) . . ?
O1 Er1 O9 85.03(11) . 7_556 ?
O1 Er1 O10 124.40(12) . . ?
O1 Er1 O11 73.74(10) . . ?
O1 Er1 O12 151.00(11) . . ?
O1 Er1 O13 147.83(11) . . ?
O2 Er1 O11 133.86(11) . . ?
O2 Er1 O12 102.09(12) . . ?
O2 Er1 O13 78.58(11) . . ?
O4 Er1 O2 66.62(11) . . ?
O4 Er1 O11 131.99(11) . . ?
O4 Er1 O12 77.42(12) . . ?
O4 Er1 O13 108.73(12) . . ?
O7 Er1 O2 74.21(11) . . ?
O7 Er1 O4 138.52(11) . . ?
O7 Er1 O9 138.24(12) . 7_556 ?
O7 Er1 O10 78.68(13) . . ?
O7 Er1 O11 69.70(12) . . ?
O7 Er1 O12 125.25(11) . . ?
O7 Er1 O13 75.14(12) . . ?
O9 Er1 O2 138.44(11) 7_556 . ?
O9 Er1 O4 73.58(11) 7_556 . ?
O9 Er1 O10 76.51(13) 7_556 . ?
O9 Er1 O11 68.57(12) 7_556 . ?
O9 Er1 O12 79.85(12) 7_556 . ?
O9 Er1 O13 127.00(12) 7_556 . ?
O10 Er1 O2 144.75(12) . . ?
O10 Er1 O4 142.69(13) . . ?
O10 Er1 O11 50.67(12) . . ?
O10 Er1 O12 75.80(14) . . ?
O10 Er1 O13 72.95(13) . . ?
O12 Er1 O11 121.95(13) . . ?
O12 Er1 O13 51.34(12) . . ?
O13 Er1 O11 117.32(12) . . ?
O1 Mn1 O1 81.84(13) 7_556 . ?
O1 Mn1 O2 86.74(12) . . ?
O1 Mn1 O2 88.40(12) 7_556 . ?
O1 Mn1 O4 88.77(12) . 7_556 ?
O1 Mn1 O4 86.93(12) 7_556 7_556 ?
O1 Mn1 O6 98.12(13) . . ?
O1 Mn1 O6 179.35(13) 7_556 . ?
O1 Mn1 O8 95.74(14) 7_556 . ?
O1 Mn1 O8 177.54(14) . . ?
O2 Mn1 O4 173.93(12) . 7_556 ?
O6 Mn1 O2 90.95(13) . . ?
O6 Mn1 O4 93.72(12) . 7_556 ?
O8 Mn1 O2 93.68(12) . . ?
O8 Mn1 O4 90.64(13) . 7_556 ?
O8 Mn1 O6 84.31(15) . . ?
O1 Mn2 N1 143.71(14) 7_556 . ?
O1 Mn2 N2 139.69(13) 7_556 . ?
O1 Mn2 O3A 83.5(3) 7_556 . ?
O1 Mn2 O5 79.25(12) 7_556 . ?
N2 Mn2 N1 76.49(15) . . ?
O2 Mn2 O1 79.11(10) . 7_556 ?
O2 Mn2 N1 76.79(13) . . ?
O2 Mn2 N2 127.42(13) . . ?
O2 Mn2 O3A 96.5(3) . . ?
O2 Mn2 O3B 108.5(4) . . ?
O2 Mn2 O5 158.36(12) . . ?
O3A Mn2 N1 72.9(3) . . ?
O3A Mn2 N2 117.2(3) . . ?
O3A Mn2 O5 80.8(3) . . ?
O3B Mn2 N1 73.8(4) . . ?
O3B Mn2 N2 106.2(4) . . ?
O3B Mn2 O5 70.8(4) . . ?
O4 Mn2 O1 80.88(11) . 7_556 ?
O4 Mn2 N1 117.87(14) . . ?
O4 Mn2 N2 78.77(13) . . ?
O4 Mn2 O2 75.11(11) . . ?
O4 Mn2 O3A 163.4(3) . . ?
O4 Mn2 O3B 168.3(4) . . ?
O4 Mn2 O5 101.59(14) . . ?
O5 Mn2 N1 121.99(15) . . ?
O5 Mn2 N2 71.34(14) . . ?
Er1 O1 Mn2 148.46(14) . 7_556 ?
Mn1 O1 Er1 103.46(12) 7_556 . ?
Mn1 O1 Er1 103.66(12) . . ?
Mn1 O1 Mn1 98.16(13) 7_556 . ?
Mn1 O1 Mn2 96.30(12) . 7_556 ?
Mn1 O1 Mn2 97.48(12) 7_556 7_556 ?
C1 N1 Mn2 107.7(3) . . ?
C3 N1 Mn2 106.2(3) . . ?
C3 N1 C1 109.5(4) . . ?
C5 N1 Mn2 108.9(3) . . ?
C5 N1 C1 113.1(5) . . ?
C5 N1 C3 111.2(5) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 N1 113.2(4) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 111.9(4) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.3(3) . . ?
C2 N2 C7 112.8(4) . . ?
C2 N2 C9 108.7(4) . . ?
C7 N2 Mn2 102.9(3) . . ?
C7 N2 C9 111.0(4) . . ?
C9 N2 Mn2 112.1(3) . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 112.9(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 110.0(4) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Er1 91.71(10) . . ?
Mn2 O2 Er1 108.61(12) . . ?
Mn2 O2 Mn1 93.11(11) . . ?
C4 O2 Er1 126.4(3) . . ?
C4 O2 Mn1 117.9(3) . . ?
C4 O2 Mn2 112.7(3) . . ?
N1 C5 H5AA 108.3 . . ?
N1 C5 H5AB 108.3 . . ?
N1 C5 H5BC 107.8 . . ?
N1 C5 H5BD 107.8 . . ?
H5AA C5 H5AB 107.4 . . ?
H5BC C5 H5BD 107.2 . . ?
C6A C5 N1 115.8(6) . . ?
C6A C5 H5AA 108.3 . . ?
C6A C5 H5AB 108.3 . . ?
C6B C5 N1 117.9(8) . . ?
C6B C5 H5BC 107.8 . . ?
C6B C5 H5BD 107.8 . . ?
C5 C6A H6AA 110.1 . . ?
C5 C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
O3A C6A C5 108.1(10) . . ?
O3A C6A H6AA 110.1 . . ?
O3A C6A H6AB 110.1 . . ?
Mn2 O3A H3AA 108(4) . . ?
C6A O3A Mn2 106.3(9) . . ?
C6A O3A H3AA 114(4) . . ?
C5 C6B H6BA 109.3 . . ?
C5 C6B H6BB 109.3 . . ?
C5 C6B O3B 111.7(12) . . ?
H6BA C6B H6BB 107.9 . . ?
O3B C6B H6BA 109.3 . . ?
O3B C6B H6BB 109.3 . . ?
Mn2 O3B H3AA 116(4) . . ?
C6B O3B Mn2 116.4(14) . . ?
C6B O3B H3AA 113(4) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
N2 C7 C8 111.8(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.4(4) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Er1 90.76(11) 7_556 . ?
Mn2 O4 Er1 109.65(13) . . ?
Mn2 O4 Mn1 91.79(12) . 7_556 ?
C8 O4 Er1 125.0(3) . . ?
C8 O4 Mn1 120.9(3) . 7_556 ?
C8 O4 Mn2 112.6(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 N2 110.8(4) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O5 C10 C9 106.1(4) . . ?
O5 C10 H10A 110.5 . . ?
O5 C10 H10B 110.5 . . ?
Mn2 O5 H5 107(4) . . ?
C10 O5 Mn2 113.2(3) . . ?
C10 O5 H5 111(4) . . ?
C11 O6 Mn1 126.6(3) . . ?
C11 O7 Er1 136.2(3) . . ?
O6 C11 C12 116.1(4) . . ?
O7 C11 O6 125.2(4) . . ?
O7 C11 C12 118.5(4) . . ?
C11 C12 C14 105.7(4) . . ?
C13 C12 C11 112.1(4) . . ?
C13 C12 C14 109.0(5) . . ?
C13 C12 C15 110.3(5) . . ?
C15 C12 C11 109.8(4) . . ?
C15 C12 C14 109.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 129.2(3) . . ?
C16 O9 Er1 131.4(3) . 7_556 ?
O8 C16 C17 116.0(4) . . ?
O9 C16 O8 125.8(4) . . ?
O9 C16 C17 118.2(4) . . ?
C16 C17 C19A 110.1(7) . . ?
C16 C17 C18B 106.2(7) . . ?
C18A C17 C16 112.0(7) . . ?
C18A C17 C19A 108.5(9) . . ?
C18A C17 C20A 109.9(9) . . ?
C20A C17 C16 104.7(6) . . ?
C20A C17 C19A 111.7(9) . . ?
C19B C17 C16 112.3(7) . . ?
C19B C17 C18B 109.7(10) . . ?
C20B C17 C16 108.9(9) . . ?
C20B C17 C18B 106.1(12) . . ?
C20B C17 C19B 113.1(12) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.4 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Er1 101.8(3) . . ?
C21 O11 Er1 88.1(3) . . ?
O10 C21 Er1 53.4(3) . . ?
O10 C21 O11 119.3(5) . . ?
O10 C21 C22 119.5(4) . . ?
O11 C21 Er1 66.0(3) . . ?
O11 C21 C22 121.2(5) . . ?
C22 C21 Er1 172.3(4) . . ?
C21 C22 C24 109.0(5) . . ?
C23 C22 C21 106.8(5) . . ?
C23 C22 C24 109.6(6) . . ?
C25 C22 C21 109.1(5) . . ?
C25 C22 C23 110.8(8) . . ?
C25 C22 C24 111.3(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Er1 58.1(2) . . ?
O13 N3 Er1 58.2(2) . . ?
O13 N3 O12 115.6(4) . . ?
O14 N3 Er1 172.2(4) . . ?
O14 N3 O12 121.8(5) . . ?
O14 N3 O13 122.6(5) . . ?
N3 O12 Er1 95.8(3) . . ?
N3 O13 Er1 96.3(3) . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N31A C31A C32A 175(2) . . ?
N31B C31B C32B 169(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.866(19) 2.02(3) 2.838(13) 158(6) 7_556 yes
O3B H3AA O11 0.884(19) 2.02(3) 2.735(17) 138(5) 7_556 yes
O5 H5 O11 0.88(2) 1.84(3) 2.672(5) 157(6) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11-mn4tm2
_database_code_depnum_ccdc_archive 'CCDC 1560619'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Tm2, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Mn4 N9 O28 Tm2'
_chemical_formula_weight         1912.12
_chemical_melting_point          ?
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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.768(2)
_cell_length_b                   13.9171(13)
_cell_length_c                   22.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.065(1)
_cell_angle_gamma                90
_cell_volume                     7527.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0458 before and 0.0228 after correction.
The Ratio of minimum to maximum transmission is 0.8227.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.211
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8003
_reflns_number_total             8700
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+10.7814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5
 0.88 with sigma of 0.04
 O3A-H3AA = O3B-H3BA = O5-H5
 0.88 with sigma of 0.02
 C6B-C5 \\sim C6A-C5
 with sigma of 0.02
 O3B-C6B \\sim O3A-C6A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Mn2, O3B, O3A, C6B, C6A, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C16, C17, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C16, C17, C18A, C19A, C20A}
5. Others
 Fixed Sof: H5AA(0.64) H5AB(0.64) H5BC(0.36) H5BD(0.36) C6A(0.64) H6AA(0.64)
 H6AB(0.64) O3A(0.64) H3AA(0.64) C6B(0.36) H6BA(0.36) H6BB(0.36) O3B(0.36)
 H3BA(0.36) C18A(0.46) H18A(0.46) H18B(0.46) H18C(0.46) C19A(0.46) H19A(0.46)
 H19B(0.46) H19C(0.46) C20A(0.46) H20A(0.46) H20B(0.46) H20C(0.46) C18B(0.54)
 H18D(0.54) H18E(0.54) H18F(0.54) C19B(0.54) H19D(0.54) H19E(0.54) H19F(0.54)
 C20B(0.54) H20D(0.54) H20E(0.54) H20F(0.54) H34A(0.5) H34B(0.5) H34C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 O3A(H3AA), O3B(H3BA)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tm1 Tm 0.18214(2) 0.33095(2) 0.38398(2) 0.01930(4) Uani 1 1 d . . . . .
Mn1 Mn 0.29778(2) 0.30320(2) 0.49208(2) 0.01854(7) Uani 1 1 d . . . . .
Mn2 Mn 0.26848(2) 0.10812(2) 0.41786(2) 0.02097(7) Uani 1 1 d . U . . .
O1 O 0.22036(6) 0.32336(10) 0.48661(7) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.30380(8) 0.10586(14) 0.32823(9) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.26649(12) 0.04533(18) 0.28131(11) 0.0337(6) Uani 1 1 d . . . . .
H1A H 0.287398 0.022126 0.251832 0.040 Uiso 1 1 calc R . . . .
H1B H 0.235185 0.085203 0.258438 0.040 Uiso 1 1 calc R . . . .
C2 C 0.24332(12) -0.04029(18) 0.30847(11) 0.0330(5) Uani 1 1 d . . . . .
H2A H 0.216231 -0.074294 0.275610 0.040 Uiso 1 1 calc R . . . .
H2B H 0.273988 -0.085418 0.325834 0.040 Uiso 1 1 calc R . . . .
N2 N 0.21568(8) -0.01170(14) 0.35684(9) 0.0265(4) Uani 1 1 d . . . . .
C3 C 0.30235(11) 0.20703(17) 0.30673(11) 0.0283(5) Uani 1 1 d . . . . .
H3A H 0.265841 0.219813 0.278178 0.034 Uiso 1 1 calc R . . . .
H3B H 0.331494 0.216167 0.283941 0.034 Uiso 1 1 calc R . . . .
C4 C 0.31155(9) 0.27857(17) 0.35907(10) 0.0249(5) Uani 1 1 d . . . . .
H4A H 0.350106 0.272657 0.384468 0.030 Uiso 1 1 calc R . . . .
H4B H 0.306476 0.344717 0.342479 0.030 Uiso 1 1 calc R . . . .
O2 O 0.27313(6) 0.26115(11) 0.39595(7) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.36167(12) 0.0692(3) 0.34470(13) 0.0461(7) Uani 1 1 d D U . . .
H5AA H 0.366302 0.023344 0.312657 0.055 Uiso 0.64 1 calc R . . A 1
H5AB H 0.387265 0.123677 0.344365 0.055 Uiso 0.64 1 calc R . . A 1
H5BC H 0.361169 0.001587 0.330815 0.055 Uiso 0.36 1 calc R . . B 2
H5BD H 0.383725 0.106467 0.321481 0.055 Uiso 0.36 1 calc R . . B 2
C6A C 0.37854(19) 0.0210(4) 0.4045(2) 0.0323(9) Uani 0.64 1 d D U . C 1
H6AA H 0.360130 -0.042493 0.402248 0.039 Uiso 0.64 1 calc R . . C 1
H6AB H 0.419299 0.010509 0.415141 0.039 Uiso 0.64 1 calc R . . C 1
O3A O 0.3634(3) 0.0786(5) 0.4514(3) 0.0329(12) Uani 0.64 1 d D U . C 1
H3AA H 0.387518 0.100150 0.488575 0.039 Uiso 0.64 1 calc DR . . C 1
C6B C 0.3897(3) 0.0724(7) 0.4076(4) 0.0390(18) Uani 0.36 1 d D U . C 2
H6BA H 0.420230 0.024663 0.416075 0.047 Uiso 0.36 1 calc R . . C 2
H6BB H 0.406225 0.136932 0.417848 0.047 Uiso 0.36 1 calc R . . C 2
O3B O 0.3522(5) 0.0525(10) 0.4445(5) 0.032(2) Uani 0.36 1 d D U . C 2
H3BA H 0.363786 0.014937 0.480583 0.038 Uiso 0.36 1 calc DR . . C 2
C7 C 0.16142(10) 0.03682(18) 0.33206(11) 0.0289(5) Uani 1 1 d . . . . .
H7A H 0.132763 -0.012050 0.315120 0.035 Uiso 1 1 calc R . . . .
H7B H 0.164670 0.080282 0.298295 0.035 Uiso 1 1 calc R . . . .
C8 C 0.14314(9) 0.09460(17) 0.38140(11) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.107859 0.128406 0.363041 0.030 Uiso 1 1 calc R . . . .
H8B H 0.136413 0.050521 0.413358 0.030 Uiso 1 1 calc R . . . .
O4 O 0.18477(6) 0.16300(10) 0.40850(7) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.20825(11) -0.09790(18) 0.39295(11) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.201058 -0.154738 0.365727 0.038 Uiso 1 1 calc R . . . .
H9B H 0.175648 -0.088564 0.410500 0.038 Uiso 1 1 calc R . . . .
C10 C 0.25933(11) -0.11527(17) 0.44379(11) 0.0318(5) Uani 1 1 d . . . . .
H10A H 0.253282 -0.169603 0.469815 0.038 Uiso 1 1 calc R . . . .
H10B H 0.291778 -0.130028 0.426949 0.038 Uiso 1 1 calc R . . . .
O5 O 0.26811(8) -0.02870(13) 0.47801(8) 0.0373(4) Uani 1 1 d D . . . .
H5 H 0.2981(9) -0.031(2) 0.5061(11) 0.045 Uiso 1 1 d DR . . . .
O6 O 0.31626(7) 0.43358(12) 0.46949(7) 0.0263(3) Uani 1 1 d . . . . .
O7 O 0.24260(6) 0.46013(12) 0.39153(7) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.28885(9) 0.48320(16) 0.42503(10) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.31675(10) 0.57547(17) 0.40970(11) 0.0276(5) Uani 1 1 d . . . . .
C13 C 0.35560(12) 0.6187(2) 0.46655(12) 0.0400(6) Uani 1 1 d . . . . .
H13A H 0.383905 0.571205 0.485174 0.060 Uiso 1 1 calc R . . . .
H13B H 0.373783 0.675793 0.454968 0.060 Uiso 1 1 calc R . . . .
H13C H 0.334070 0.636695 0.496048 0.060 Uiso 1 1 calc R . . . .
C14 C 0.35088(11) 0.5457(2) 0.36396(12) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.326018 0.517946 0.327371 0.054 Uiso 1 1 calc R . . . .
H14B H 0.369527 0.602297 0.352347 0.054 Uiso 1 1 calc R . . . .
H14C H 0.378814 0.497969 0.383032 0.054 Uiso 1 1 calc R . . . .
C15 C 0.27231(12) 0.64893(19) 0.38017(13) 0.0364(6) Uani 1 1 d . . . . .
H15A H 0.247543 0.620657 0.343706 0.055 Uiso 1 1 calc R . . . .
H15B H 0.250618 0.667033 0.409493 0.055 Uiso 1 1 calc R . . . .
H15C H 0.290331 0.706132 0.368413 0.055 Uiso 1 1 calc R . . . .
O8 O 0.37663(6) 0.27722(13) 0.49914(7) 0.0288(4) Uani 1 1 d . . . . .
O9 O 0.40191(7) 0.20347(12) 0.58962(8) 0.0281(3) Uani 1 1 d . . . . .
C16 C 0.41239(9) 0.24246(17) 0.54377(11) 0.0248(5) Uani 1 1 d D . . . .
C17 C 0.47351(10) 0.2543(2) 0.54063(12) 0.0349(6) Uani 1 1 d D . . . .
C18A C 0.5103(4) 0.1765(6) 0.5732(4) 0.060(2) Uiso 0.46 1 d D . . D 1
H18A H 0.548465 0.187644 0.569709 0.089 Uiso 0.46 1 calc R . . D 1
H18B H 0.509445 0.176357 0.616464 0.089 Uiso 0.46 1 calc R . . D 1
H18C H 0.497131 0.114394 0.554749 0.089 Uiso 0.46 1 calc R . . D 1
C19A C 0.4764(3) 0.2596(6) 0.4725(3) 0.0430(16) Uiso 0.46 1 d D . . D 1
H19A H 0.452015 0.311074 0.451789 0.064 Uiso 0.46 1 calc R . . D 1
H19B H 0.514796 0.272773 0.470489 0.064 Uiso 0.46 1 calc R . . D 1
H19C H 0.464305 0.198141 0.452388 0.064 Uiso 0.46 1 calc R . . D 1
C20A C 0.4923(4) 0.3516(6) 0.5727(4) 0.058(2) Uiso 0.46 1 d D . . D 1
H20A H 0.468238 0.403175 0.551418 0.086 Uiso 0.46 1 calc R . . D 1
H20B H 0.489692 0.348543 0.615363 0.086 Uiso 0.46 1 calc R . . D 1
H20C H 0.530927 0.364673 0.571459 0.086 Uiso 0.46 1 calc R . . D 1
C18B C 0.5017(3) 0.1530(4) 0.5517(3) 0.0474(15) Uiso 0.54 1 d D . . D 2
H18D H 0.483564 0.109385 0.518703 0.071 Uiso 0.54 1 calc R . . D 2
H18E H 0.541229 0.158819 0.552343 0.071 Uiso 0.54 1 calc R . . D 2
H18F H 0.497813 0.127485 0.591045 0.071 Uiso 0.54 1 calc R . . D 2
C19B C 0.4791(3) 0.2968(5) 0.4802(3) 0.0462(15) Uiso 0.54 1 d D . . D 2
H19D H 0.460898 0.254311 0.446560 0.069 Uiso 0.54 1 calc R . . D 2
H19E H 0.461289 0.360151 0.474451 0.069 Uiso 0.54 1 calc R . . D 2
H19F H 0.518556 0.303281 0.480697 0.069 Uiso 0.54 1 calc R . . D 2
C20B C 0.5016(3) 0.3206(5) 0.5915(3) 0.0590(18) Uiso 0.54 1 d D . . D 2
H20D H 0.498367 0.294067 0.630844 0.088 Uiso 0.54 1 calc R . . D 2
H20E H 0.541026 0.326967 0.591584 0.088 Uiso 0.54 1 calc R . . D 2
H20F H 0.483760 0.383836 0.585339 0.088 Uiso 0.54 1 calc R . . D 2
O10 O 0.12193(8) 0.45494(13) 0.33658(9) 0.0391(4) Uani 1 1 d . . . . .
O11 O 0.14245(8) 0.48507(16) 0.43431(9) 0.0470(5) Uani 1 1 d . . . . .
C21 C 0.11895(10) 0.50871(19) 0.38015(12) 0.0314(5) Uani 1 1 d . . . . .
C22 C 0.08593(11) 0.6024(2) 0.36643(12) 0.0362(6) Uani 1 1 d . . . . .
C23 C 0.02575(14) 0.5802(3) 0.3660(2) 0.0660(10) Uani 1 1 d . . . . .
H23A H 0.023881 0.554869 0.406094 0.099 Uiso 1 1 calc R . . . .
H23B H 0.003558 0.639131 0.357423 0.099 Uiso 1 1 calc R . . . .
H23C H 0.011027 0.532327 0.334314 0.099 Uiso 1 1 calc R . . . .
C24 C 0.10912(19) 0.6751(3) 0.4177(2) 0.0717(12) Uani 1 1 d . . . . .
H24A H 0.105878 0.648609 0.457060 0.108 Uiso 1 1 calc R . . . .
H24B H 0.148358 0.687903 0.419349 0.108 Uiso 1 1 calc R . . . .
H24C H 0.087907 0.735098 0.409516 0.108 Uiso 1 1 calc R . . . .
C25 C 0.0905(2) 0.6416(3) 0.3054(2) 0.0925(17) Uani 1 1 d . . . . .
H25A H 0.129585 0.655331 0.306848 0.139 Uiso 1 1 calc R . . . .
H25B H 0.076151 0.594105 0.273358 0.139 Uiso 1 1 calc R . . . .
H25C H 0.068682 0.700909 0.296467 0.139 Uiso 1 1 calc R . . . .
N3 N 0.15475(9) 0.30402(15) 0.25423(9) 0.0294(4) Uani 1 1 d . . . . .
O12 O 0.12973(8) 0.25880(13) 0.28835(8) 0.0343(4) Uani 1 1 d . . . . .
O13 O 0.19702(7) 0.35152(13) 0.28101(8) 0.0317(4) Uani 1 1 d . . . . .
O14 O 0.13919(10) 0.30127(18) 0.19825(9) 0.0525(6) Uani 1 1 d . . . . .
N31 N 0.4212(3) 0.3433(4) 0.2888(3) 0.141(2) Uani 1 1 d . . . . .
C31 C 0.4611(2) 0.3796(3) 0.3126(2) 0.0861(15) Uani 1 1 d . . . . .
C32 C 0.5116(2) 0.4252(4) 0.3428(2) 0.0987(16) Uani 1 1 d . . . . .
H32A H 0.543166 0.384677 0.339643 0.148 Uiso 1 1 calc GR . . . .
H32B H 0.512122 0.434775 0.386082 0.148 Uiso 1 1 calc GR . . . .
H32C H 0.514473 0.487566 0.323609 0.148 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6246(4) 0.250000 0.0829(15) Uani 1 2 d S T P . .
C33 C 0.500000 0.7058(4) 0.250000 0.0597(13) Uani 1 2 d S T P . .
C34 C 0.500000 0.8106(4) 0.250000 0.0686(15) Uani 1 2 d S T P . .
H34A H 0.480385 0.834067 0.209454 0.103 Uiso 0.5 1 calc GR . . . .
H34B H 0.538454 0.834067 0.259804 0.103 Uiso 0.5 1 calc GR . . . .
H34C H 0.481161 0.834067 0.280742 0.103 Uiso 0.5 1 calc GR . . . .


_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
Tm1 O1 2.2765(15) . ?
Tm1 O2 2.4081(15) . ?
Tm1 O4 2.3989(15) . ?
Tm1 O7 2.3194(16) . ?
Tm1 O9 2.3491(16) 7_556 ?
Tm1 O10 2.3594(18) . ?
Tm1 O11 2.719(2) . ?
Tm1 O12 2.4434(17) . ?
Tm1 O13 2.4507(17) . ?
Mn1 O1 1.9077(15) 7_556 ?
Mn1 O1 1.9123(15) . ?
Mn1 O2 2.1809(15) . ?
Mn1 O4 2.2243(16) 7_556 ?
Mn1 O6 1.9682(16) . ?
Mn1 O8 1.9541(16) . ?
Mn2 O1 2.3070(15) 7_556 ?
Mn2 N1 2.3866(19) . ?
Mn2 N2 2.346(2) . ?
Mn2 O2 2.1954(16) . ?
Mn2 O3A 2.325(7) . ?
Mn2 O3B 2.158(14) . ?
Mn2 O4 2.1711(16) . ?
Mn2 O5 2.3379(19) . ?
N1 C1 1.485(3) . ?
N1 C3 1.487(3) . ?
N1 C5 1.481(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.475(3) . ?
N2 C7 1.486(3) . ?
N2 C9 1.486(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.428(2) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.471(5) . ?
C5 C6B 1.419(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.446(7) . ?
O3A H3AA 0.9500 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.415(11) . ?
O3B H3BA 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.427(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.505(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.418(3) . ?
O5 H5 0.851(16) . ?
O6 C11 1.269(3) . ?
O7 C11 1.251(3) . ?
C11 C12 1.537(3) . ?
C12 C13 1.525(3) . ?
C12 C14 1.539(3) . ?
C12 C15 1.531(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.263(3) . ?
O9 C16 1.248(3) . ?
C16 C17 1.541(3) . ?
C17 C18A 1.488(8) . ?
C17 C19A 1.554(7) . ?
C17 C20A 1.552(8) . ?
C17 C18B 1.566(6) . ?
C17 C19B 1.519(6) . ?
C17 C20B 1.503(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O10 C21 1.250(3) . ?
O11 C21 1.260(3) . ?
C21 C22 1.530(4) . ?
C22 C23 1.520(4) . ?
C22 C24 1.538(5) . ?
C22 C25 1.507(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.265(3) . ?
N3 O13 1.261(3) . ?
N3 O14 1.226(3) . ?
N31 C31 1.123(7) . ?
C31 C32 1.421(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.129(8) . ?
C33 C34 1.459(8) . ?
C34 H34A 0.9799 2_655 ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 2_655 ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34C 0.9799 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O2 73.78(5) . . ?
O1 Tm1 O4 74.92(5) . . ?
O1 Tm1 O7 81.94(5) . . ?
O1 Tm1 O9 84.79(5) . 7_556 ?
O1 Tm1 O10 123.65(6) . . ?
O1 Tm1 O11 73.55(5) . . ?
O1 Tm1 O12 151.17(5) . . ?
O1 Tm1 O13 147.61(5) . . ?
O2 Tm1 O11 134.02(5) . . ?
O2 Tm1 O12 102.43(6) . . ?
O2 Tm1 O13 78.54(5) . . ?
O4 Tm1 O2 66.97(5) . . ?
O4 Tm1 O11 131.69(6) . . ?
O4 Tm1 O12 77.37(6) . . ?
O4 Tm1 O13 109.24(6) . . ?
O7 Tm1 O2 74.61(5) . . ?
O7 Tm1 O4 139.24(5) . . ?
O7 Tm1 O9 137.35(6) . 7_556 ?
O7 Tm1 O10 78.00(6) . . ?
O7 Tm1 O11 69.53(6) . . ?
O7 Tm1 O12 125.34(6) . . ?
O7 Tm1 O13 74.69(6) . . ?
O9 Tm1 O2 138.78(5) 7_556 . ?
O9 Tm1 O4 73.70(6) 7_556 . ?
O9 Tm1 O10 76.23(6) 7_556 . ?
O9 Tm1 O11 67.85(6) 7_556 . ?
O9 Tm1 O12 79.95(6) 7_556 . ?
O9 Tm1 O13 127.54(6) 7_556 . ?
O10 Tm1 O2 144.79(6) . . ?
O10 Tm1 O4 142.70(6) . . ?
O10 Tm1 O11 50.11(6) . . ?
O10 Tm1 O12 76.11(7) . . ?
O10 Tm1 O13 73.18(6) . . ?
O12 Tm1 O11 121.53(6) . . ?
O12 Tm1 O13 52.00(6) . . ?
O13 Tm1 O11 117.04(6) . . ?
O1 Mn1 O1 81.83(7) 7_556 . ?
O1 Mn1 O2 88.60(6) 7_556 . ?
O1 Mn1 O2 86.61(6) . . ?
O1 Mn1 O4 88.87(6) . 7_556 ?
O1 Mn1 O4 86.69(6) 7_556 7_556 ?
O1 Mn1 O6 179.60(7) 7_556 . ?
O1 Mn1 O6 98.08(6) . . ?
O1 Mn1 O8 95.77(7) 7_556 . ?
O1 Mn1 O8 177.57(7) . . ?
O2 Mn1 O4 173.89(6) . 7_556 ?
O6 Mn1 O2 91.01(6) . . ?
O6 Mn1 O4 93.70(6) . 7_556 ?
O8 Mn1 O2 93.69(6) . . ?
O8 Mn1 O4 90.65(6) . 7_556 ?
O8 Mn1 O6 84.32(7) . . ?
O1 Mn2 N1 143.92(6) 7_556 . ?
O1 Mn2 N2 139.74(6) 7_556 . ?
O1 Mn2 O3A 83.54(15) 7_556 . ?
O1 Mn2 O5 79.23(6) 7_556 . ?
N2 Mn2 N1 76.24(7) . . ?
O2 Mn2 O1 78.90(5) . 7_556 ?
O2 Mn2 N1 76.87(6) . . ?
O2 Mn2 N2 127.60(6) . . ?
O2 Mn2 O3A 98.06(19) . . ?
O2 Mn2 O5 158.13(6) . . ?
O3A Mn2 N1 73.91(18) . . ?
O3A Mn2 N2 116.14(15) . . ?
O3A Mn2 O5 79.3(2) . . ?
O3B Mn2 N1 72.8(3) . . ?
O3B Mn2 N2 105.6(3) . . ?
O3B Mn2 O2 108.1(3) . . ?
O3B Mn2 O4 169.7(3) . . ?
O3B Mn2 O5 71.7(3) . . ?
O4 Mn2 O1 80.81(6) . 7_556 ?
O4 Mn2 N1 117.40(7) . . ?
O4 Mn2 N2 79.05(6) . . ?
O4 Mn2 O2 74.80(6) . . ?
O4 Mn2 O3A 163.78(15) . . ?
O4 Mn2 O5 101.81(7) . . ?
O5 Mn2 N1 122.20(7) . . ?
O5 Mn2 N2 71.35(7) . . ?
Tm1 O1 Mn2 148.55(7) . 7_556 ?
Mn1 O1 Tm1 103.61(7) . . ?
Mn1 O1 Tm1 103.47(6) 7_556 . ?
Mn1 O1 Mn1 98.17(7) 7_556 . ?
Mn1 O1 Mn2 97.43(6) 7_556 7_556 ?
Mn1 O1 Mn2 96.29(6) . 7_556 ?
C1 N1 Mn2 108.44(14) . . ?
C1 N1 C3 110.13(19) . . ?
C3 N1 Mn2 106.15(13) . . ?
C5 N1 Mn2 108.91(15) . . ?
C5 N1 C1 112.3(2) . . ?
C5 N1 C3 110.7(2) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.0(2) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.36(15) . . ?
C2 N2 C7 112.65(19) . . ?
C2 N2 C9 109.13(19) . . ?
C7 N2 Mn2 102.79(13) . . ?
C9 N2 Mn2 112.27(14) . . ?
C9 N2 C7 110.56(19) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.42(18) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.18(18) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Tm1 91.81(5) . . ?
Mn1 O2 Mn2 93.14(6) . . ?
Mn2 O2 Tm1 108.53(6) . . ?
C4 O2 Tm1 127.19(13) . . ?
C4 O2 Mn1 117.78(13) . . ?
C4 O2 Mn2 111.97(13) . . ?
N1 C5 H5AA 108.4 . . ?
N1 C5 H5AB 108.4 . . ?
N1 C5 H5BC 108.1 . . ?
N1 C5 H5BD 108.1 . . ?
H5AA C5 H5AB 107.5 . . ?
H5BC C5 H5BD 107.3 . . ?
C6A C5 N1 115.4(3) . . ?
C6A C5 H5AA 108.4 . . ?
C6A C5 H5AB 108.4 . . ?
C6B C5 N1 116.6(4) . . ?
C6B C5 H5BC 108.1 . . ?
C6B C5 H5BD 108.1 . . ?
C5 C6A H6AA 109.6 . . ?
C5 C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?
O3A C6A C5 110.5(5) . . ?
O3A C6A H6AA 109.6 . . ?
O3A C6A H6AB 109.6 . . ?
Mn2 O3A H3AA 126.8 . . ?
C6A O3A Mn2 106.3(4) . . ?
C6A O3A H3AA 126.8 . . ?
C5 C6B H6BA 109.6 . . ?
C5 C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
O3B C6B C5 110.3(7) . . ?
O3B C6B H6BA 109.6 . . ?
O3B C6B H6BB 109.6 . . ?
Mn2 O3B H3BA 120.3 . . ?
C6B O3B Mn2 119.4(10) . . ?
C6B O3B H3BA 120.3 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.55(18) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.57(18) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
Mn1 O4 Tm1 90.76(5) 7_556 . ?
Mn2 O4 Tm1 109.69(6) . . ?
Mn2 O4 Mn1 91.68(6) . 7_556 ?
C8 O4 Tm1 125.11(13) . . ?
C8 O4 Mn1 120.99(13) . 7_556 ?
C8 O4 Mn2 112.38(13) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.7(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.4(2) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 110(2) . . ?
C10 O5 Mn2 113.51(14) . . ?
C10 O5 H5 111(2) . . ?
C11 O6 Mn1 126.32(14) . . ?
C11 O7 Tm1 136.35(15) . . ?
O6 C11 C12 116.65(19) . . ?
O7 C11 O6 124.9(2) . . ?
O7 C11 C12 118.4(2) . . ?
C11 C12 C14 105.99(19) . . ?
C13 C12 C11 111.5(2) . . ?
C13 C12 C14 109.3(2) . . ?
C13 C12 C15 110.0(2) . . ?
C15 C12 C11 109.9(2) . . ?
C15 C12 C14 110.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 129.00(14) . . ?
C16 O9 Tm1 132.32(15) . 7_556 ?
O8 C16 C17 115.4(2) . . ?
O9 C16 O8 125.3(2) . . ?
O9 C16 C17 119.2(2) . . ?
C16 C17 C19A 109.4(3) . . ?
C16 C17 C20A 105.0(4) . . ?
C16 C17 C18B 107.5(3) . . ?
C18A C17 C16 112.9(4) . . ?
C18A C17 C19A 110.5(5) . . ?
C18A C17 C20A 109.1(5) . . ?
C20A C17 C19A 109.7(5) . . ?
C19B C17 C16 112.7(3) . . ?
C19B C17 C18B 111.1(4) . . ?
C20B C17 C16 108.0(3) . . ?
C20B C17 C18B 109.0(4) . . ?
C20B C17 C19B 108.5(5) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Tm1 103.55(16) . . ?
C21 O11 Tm1 86.07(17) . . ?
O10 C21 Tm1 51.83(13) . . ?
O10 C21 O11 120.1(2) . . ?
O10 C21 C22 118.8(2) . . ?
O11 C21 Tm1 68.40(16) . . ?
O11 C21 C22 121.1(3) . . ?
C22 C21 Tm1 170.08(18) . . ?
C21 C22 C24 109.0(3) . . ?
C23 C22 C21 107.7(2) . . ?
C23 C22 C24 109.0(3) . . ?
C25 C22 C21 109.7(2) . . ?
C25 C22 C23 111.0(3) . . ?
C25 C22 C24 110.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Tm1 58.30(11) . . ?
O13 N3 Tm1 58.61(11) . . ?
O13 N3 O12 116.26(19) . . ?
O14 N3 Tm1 172.81(19) . . ?
O14 N3 O12 122.1(2) . . ?
O14 N3 O13 121.7(2) . . ?
N3 O12 Tm1 95.56(13) . . ?
N3 O13 Tm1 95.33(13) . . ?
N31 C31 C32 179.8(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.471(7) . 2_655 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34B 109.47(4) . 2_655 ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34C 109.471(2) . 2_655 ?
H34A C34 H34A 141.1 . 2_655 ?
H34A C34 H34B 109.5 2_655 2_655 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34B 56.3 . 2_655 ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 2_655 2_655 ?
H34A C34 H34C 56.3 . 2_655 ?
H34B C34 H34A 56.2 . 2_655 ?
H34B C34 H34B 141.1 . 2_655 ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 2_655 2_655 ?
H34B C34 H34C 56.3 . 2_655 ?
H34C C34 H34A 56.3 . 2_655 ?
H34C C34 H34B 56.3 . 2_655 ?
H34C C34 H34C 141.1 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.95 2.37 2.758(8) 104.2 7_556 yes
O3B H3BA O11 0.95 1.96 2.750(13) 139.3 7_556 yes
O5 H5 O11 0.851(16) 1.85(2) 2.655(3) 157(3) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-mn4ce2
_database_code_depnum_ccdc_archive 'CCDC 1560610'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Ce2 Mn4 N6 O28'
_chemical_formula_sum            'C50 H98 Ce2 Mn4 N6 O28'
_chemical_formula_weight         1731.34
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.6104(6)
_cell_length_b                   19.2016(9)
_cell_length_c                   14.2715(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.147(1)
_cell_angle_gamma                90
_cell_volume                     3453.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Bruker, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22933
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.046
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7318
_reflns_number_total             7665
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+8.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C5A \\sim N1-C5B \\sim N1-C3 \\sim N2-C9A \\sim N2-C9B \\sim N2-C7A \\sim
N2-C7B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 C6-C5A \\sim C6-C5B
 with sigma of 0.02
 C9A-C10 \\sim C9B-C10
 with sigma of 0.02
 C8-C7B \\sim C8-C7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O5A \\sim O5B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1A(0.65) H1AA(0.65) H1AB(0.65) C2A(0.65) H2AA(0.65) H2AB(0.65)
 C1B(0.35) H1BA(0.35) H1BB(0.35) C2B(0.35) H2BA(0.35) H2BB(0.35) C5A(0.65)
 H5AA(0.65) H5AB(0.65) C5B(0.35) H5BA(0.35) H5BB(0.35) H6AA(0.65) H6AB(0.65)
 H6BC(0.35) H6BD(0.35) O3A(0.65) H3AA(0.65) O3B(0.35) H3BA(0.35) C7A(0.65)
 H7AA(0.65) H7AB(0.65) C7B(0.35) H7BA(0.35) H7BB(0.35) H8AA(0.65) H8AB(0.65)
 H8BC(0.35) H8BD(0.35) C9A(0.65) H9AA(0.65) H9AB(0.65) C9B(0.35) H9BA(0.35)
 H9BB(0.35) H10A(0.65) H10B(0.65) H10C(0.35) H10D(0.35) O5A(0.65) H5A(0.65)
 O5B(0.35) H5B(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3A,H3B),
 C4(H4A,H4B), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6(H6AA,H6AB), C6(H6BC,H6BD),
 C7A(H7AA,H7AB), C7B(H7BA,H7BB), C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB),
 C9B(H9BA,H9BB), C10(H10A,H10B), C10(H10C,H10D)
5.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
5.c Aromatic/amide H refined with riding coordinates:
 O3A(H3AA), O3B(H3BA), O5A(H5A), O5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.30933(2) 0.41661(2) 0.41328(2) 0.01280(5) Uani 1 1 d . . . . .
Mn1 Mn 0.57229(3) 0.45873(2) 0.44608(3) 0.01465(9) Uani 1 1 d . . . . .
Mn2 Mn 0.49323(4) 0.39547(2) 0.63610(3) 0.02141(10) Uani 1 1 d . . . . .
O1 O 0.44176(14) 0.50791(9) 0.42840(12) 0.0144(4) Uani 1 1 d . . . . .
N1 N 0.5011(3) 0.27155(14) 0.63887(19) 0.0339(7) Uani 1 1 d D . . . .
C1A C 0.4370(4) 0.2441(2) 0.7076(4) 0.0227(10) Uani 0.65 1 d D . P A 1
H1AA H 0.480283 0.235786 0.765795 0.027 Uiso 0.65 1 calc R . P A 1
H1AB H 0.407186 0.198952 0.685957 0.027 Uiso 0.65 1 calc R . P A 1
C2A C 0.3473(4) 0.2941(3) 0.7276(4) 0.0376(13) Uani 0.65 1 d D . P A 1
H2AA H 0.299270 0.296126 0.671208 0.045 Uiso 0.65 1 calc R . P A 1
H2AB H 0.306246 0.274120 0.778977 0.045 Uiso 0.65 1 calc R . P A 1
C1B C 0.3883(10) 0.2502(5) 0.6988(7) 0.027(2) Uiso 0.35 1 d D . P A 2
H1BA H 0.324453 0.256912 0.657209 0.032 Uiso 0.35 1 calc R . P A 2
H1BB H 0.391360 0.200629 0.717758 0.032 Uiso 0.35 1 calc R . P A 2
C2B C 0.3810(8) 0.2948(5) 0.7830(7) 0.031(2) Uiso 0.35 1 d D . P A 2
H2BA H 0.316373 0.282999 0.817042 0.037 Uiso 0.35 1 calc R . P A 2
H2BB H 0.443516 0.287202 0.825795 0.037 Uiso 0.35 1 calc R . P A 2
N2 N 0.3768(2) 0.36587(14) 0.75371(18) 0.0314(6) Uani 1 1 d D . . . .
C3 C 0.4719(3) 0.24936(15) 0.5426(2) 0.0239(6) Uani 1 1 d D . . . .
H3A H 0.393640 0.247829 0.534593 0.029 Uiso 1 1 calc R . . . .
H3B H 0.499374 0.201788 0.532236 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5162(2) 0.29838(14) 0.4701(2) 0.0222(6) Uani 1 1 d . . . . .
H4A H 0.594748 0.297450 0.474506 0.027 Uiso 1 1 calc R . . . .
H4B H 0.493122 0.282973 0.406342 0.027 Uiso 1 1 calc R . . . .
O2 O 0.47963(15) 0.36703(10) 0.48585(14) 0.0175(4) Uani 1 1 d . . . . .
C5A C 0.6195(3) 0.2490(2) 0.6575(3) 0.0156(8) Uani 0.65 1 d D . P A 1
H5AA H 0.621765 0.205987 0.695814 0.019 Uiso 0.65 1 calc R . P A 1
H5AB H 0.652133 0.238629 0.597054 0.019 Uiso 0.65 1 calc R . P A 1
C5B C 0.5825(8) 0.2510(6) 0.6999(9) 0.041(3) Uiso 0.35 1 d D . P A 2
H5BA H 0.608186 0.204718 0.680161 0.049 Uiso 0.35 1 calc R . P A 2
H5BB H 0.554143 0.245761 0.763306 0.049 Uiso 0.35 1 calc R . P A 2
C6 C 0.6794(3) 0.30299(18) 0.7057(3) 0.0391(9) Uani 1 1 d D . . . .
H6AA H 0.649981 0.310959 0.768150 0.047 Uiso 0.65 1 calc R . P A 1
H6AB H 0.754101 0.287923 0.715083 0.047 Uiso 0.65 1 calc R . P A 1
H6BC H 0.715787 0.300533 0.768280 0.047 Uiso 0.35 1 calc R . P A 2
H6BD H 0.731081 0.291294 0.657603 0.047 Uiso 0.35 1 calc R . P A 2
O3A O 0.6755(2) 0.36644(14) 0.6532(2) 0.0137(5) Uani 0.65 1 d . U P A 1
H3AA H 0.733840 0.391662 0.630078 0.016 Uiso 0.65 1 calc R . P A 1
O3B O 0.6394(7) 0.3667(4) 0.6905(6) 0.0356(17) Uiso 0.35 1 d . U P A 2
H3BA H 0.685558 0.404126 0.707411 0.043 Uiso 0.35 1 calc R . P A 2
C7A C 0.2984(5) 0.4182(3) 0.7475(4) 0.0361(12) Uani 0.65 1 d D . P A 1
H7AA H 0.326471 0.460028 0.780617 0.043 Uiso 0.65 1 calc R . P A 1
H7AB H 0.236188 0.401918 0.781701 0.043 Uiso 0.65 1 calc R . P A 1
C7B C 0.2613(6) 0.3804(4) 0.7099(5) 0.0180(15) Uiso 0.35 1 d D . P A 2
H7BA H 0.236639 0.339204 0.673520 0.022 Uiso 0.35 1 calc R . P A 2
H7BB H 0.211664 0.387997 0.761018 0.022 Uiso 0.35 1 calc R . P A 2
C8 C 0.2604(2) 0.4400(2) 0.6501(2) 0.0306(7) Uani 1 1 d D . . . .
H8AA H 0.206420 0.406267 0.626189 0.037 Uiso 0.65 1 calc R . P A 1
H8AB H 0.225928 0.486182 0.653509 0.037 Uiso 0.65 1 calc R . P A 1
H8BC H 0.191964 0.440857 0.613704 0.037 Uiso 0.35 1 calc R . P A 2
H8BD H 0.263344 0.482236 0.689809 0.037 Uiso 0.35 1 calc R . P A 2
O4 O 0.34387(15) 0.44346(11) 0.58627(13) 0.0187(4) Uani 1 1 d . . . . .
C9A C 0.4355(5) 0.3662(3) 0.8468(4) 0.0382(13) Uani 0.65 1 d D . P A 1
H9AA H 0.482099 0.324825 0.851874 0.046 Uiso 0.65 1 calc R . P A 1
H9AB H 0.384055 0.363616 0.897485 0.046 Uiso 0.65 1 calc R . P A 1
C9B C 0.3811(6) 0.4129(4) 0.8398(5) 0.0136(14) Uiso 0.35 1 d D . P A 2
H9BA H 0.352152 0.388560 0.894420 0.016 Uiso 0.35 1 calc R . P A 2
H9BB H 0.339250 0.455864 0.827802 0.016 Uiso 0.35 1 calc R . P A 2
C10 C 0.5012(3) 0.43099(17) 0.8588(2) 0.0271(7) Uani 1 1 d D . . . .
H10A H 0.455466 0.470539 0.876000 0.032 Uiso 0.65 1 calc R . P A 1
H10B H 0.555694 0.424196 0.909693 0.032 Uiso 0.65 1 calc R . P A 1
H10C H 0.512402 0.460658 0.915012 0.032 Uiso 0.35 1 calc R . P A 2
H10D H 0.545687 0.388646 0.864981 0.032 Uiso 0.35 1 calc R . P A 2
O5A O 0.5511(3) 0.4458(2) 0.7730(2) 0.0226(7) Uani 0.65 1 d . U P A 1
H5A H 0.609380 0.477201 0.772971 0.027 Uiso 0.65 1 calc R . P A 1
O5B O 0.5197(6) 0.4680(4) 0.7744(5) 0.0213(17) Uiso 0.35 1 d . U P A 2
H5B H 0.540073 0.515627 0.772423 0.026 Uiso 0.35 1 calc R . P A 2
O6 O 0.58413(17) 0.42536(12) 0.31609(16) 0.0291(5) Uani 1 1 d . . . . .
O7 O 0.42089(16) 0.38500(11) 0.28321(14) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.5164(2) 0.39213(15) 0.2655(2) 0.0214(6) Uani 1 1 d . . . . .
C12 C 0.5573(2) 0.35513(17) 0.1783(2) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.6642(3) 0.3842(2) 0.1491(3) 0.0462(11) Uani 1 1 d . . . . .
H13A H 0.716368 0.379691 0.201437 0.069 Uiso 1 1 calc R . . . .
H13B H 0.688639 0.358022 0.095045 0.069 Uiso 1 1 calc R . . . .
H13C H 0.656104 0.433404 0.132211 0.069 Uiso 1 1 calc R . . . .
C14 C 0.4755(3) 0.36183(19) 0.0974(2) 0.0324(7) Uani 1 1 d . . . . .
H14A H 0.467736 0.410954 0.079838 0.049 Uiso 1 1 calc R . . . .
H14B H 0.499078 0.335106 0.043533 0.049 Uiso 1 1 calc R . . . .
H14C H 0.407070 0.343739 0.116902 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5689(3) 0.27838(19) 0.2053(3) 0.0405(9) Uani 1 1 d . . . . .
H15A H 0.621440 0.273770 0.257275 0.061 Uiso 1 1 calc R . . . .
H15B H 0.500363 0.260399 0.224615 0.061 Uiso 1 1 calc R . . . .
H15C H 0.592370 0.251766 0.151246 0.061 Uiso 1 1 calc R . . . .
O8 O 0.16495(16) 0.41263(10) 0.28140(14) 0.0215(4) Uani 1 1 d . . . . .
O9 O 0.27003(16) 0.50388(10) 0.27185(14) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.1915(2) 0.46747(15) 0.2412(2) 0.0205(6) Uani 1 1 d . . . . .
C17 C 0.1321(3) 0.49012(17) 0.1501(2) 0.0292(7) Uani 1 1 d . . . . .
C18 C 0.1392(4) 0.5686(2) 0.1364(3) 0.0462(10) Uani 1 1 d . . . . .
H18A H 0.104193 0.592345 0.187628 0.069 Uiso 1 1 calc R . . . .
H18B H 0.213878 0.582679 0.136259 0.069 Uiso 1 1 calc R . . . .
H18C H 0.103980 0.581428 0.076452 0.069 Uiso 1 1 calc R . . . .
C19 C 0.1861(4) 0.4521(3) 0.0710(3) 0.0534(12) Uani 1 1 d . . . . .
H19A H 0.180953 0.401737 0.080756 0.080 Uiso 1 1 calc R . . . .
H19B H 0.151093 0.464497 0.010855 0.080 Uiso 1 1 calc R . . . .
H19C H 0.260992 0.465748 0.070661 0.080 Uiso 1 1 calc R . . . .
C20 C 0.0161(3) 0.4676(2) 0.1531(3) 0.0523(12) Uani 1 1 d . . . . .
H20A H 0.012500 0.417039 0.161945 0.078 Uiso 1 1 calc R . . . .
H20B H -0.017543 0.491019 0.205258 0.078 Uiso 1 1 calc R . . . .
H20C H -0.021047 0.480233 0.093993 0.078 Uiso 1 1 calc R . . . .
O10 O 0.80892(16) 0.48822(10) 0.54174(14) 0.0199(4) Uani 1 1 d . . . . .
O11 O 0.70641(17) 0.40944(11) 0.46662(17) 0.0281(5) Uani 1 1 d . . . . .
C21 C 0.7945(2) 0.43010(15) 0.5041(2) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.8887(2) 0.38047(15) 0.4969(2) 0.0203(6) Uani 1 1 d . . . . .
C23 C 0.8532(3) 0.30569(17) 0.4842(4) 0.0442(10) Uani 1 1 d . . . . .
H23A H 0.814513 0.290874 0.539045 0.066 Uiso 1 1 calc R . . . .
H23B H 0.806654 0.301955 0.427863 0.066 Uiso 1 1 calc R . . . .
H23C H 0.915428 0.275795 0.477404 0.066 Uiso 1 1 calc R . . . .
C24 C 0.9604(3) 0.3864(2) 0.5853(3) 0.0491(11) Uani 1 1 d . . . . .
H24A H 0.983434 0.434806 0.593551 0.074 Uiso 1 1 calc R . . . .
H24B H 0.921156 0.371692 0.639856 0.074 Uiso 1 1 calc R . . . .
H24C H 1.022684 0.356416 0.579067 0.074 Uiso 1 1 calc R . . . .
C25 C 0.9489(3) 0.4034(2) 0.4114(3) 0.0456(10) Uani 1 1 d . . . . .
H25A H 0.971929 0.451837 0.419586 0.068 Uiso 1 1 calc R . . . .
H25B H 1.011075 0.373470 0.404689 0.068 Uiso 1 1 calc R . . . .
H25C H 0.902301 0.399631 0.355148 0.068 Uiso 1 1 calc R . . . .
N3 N 0.2051(2) 0.27501(13) 0.43823(17) 0.0229(5) Uani 1 1 d . . . . .
O12 O 0.19476(18) 0.32361(11) 0.49698(15) 0.0264(5) Uani 1 1 d . . . . .
O13 O 0.27288(18) 0.28386(11) 0.37605(15) 0.0257(5) Uani 1 1 d . . . . .
O14 O 0.1515(2) 0.22163(13) 0.44164(18) 0.0401(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Mn1 3.4297(4) 3_666 ?
Ce1 Mn1 3.4283(4) . ?
Ce1 O1 2.4254(18) . ?
Ce1 O2 2.5347(18) . ?
Ce1 O4 2.5436(19) . ?
Ce1 O7 2.447(2) . ?
Ce1 O8 2.5703(19) . ?
Ce1 O9 2.6557(19) . ?
Ce1 C16 2.986(3) . ?
Ce1 O10 2.459(2) 3_666 ?
Ce1 O12 2.614(2) . ?
Ce1 O13 2.641(2) . ?
Mn1 Mn1 2.9009(8) 3_666 ?
Mn1 Mn2 3.1343(6) 3_666 ?
Mn1 Mn2 3.1665(6) . ?
Mn1 O1 1.9170(18) 3_666 ?
Mn1 O1 1.9063(19) . ?
Mn1 O2 2.199(2) . ?
Mn1 O4 2.212(2) 3_666 ?
Mn1 O6 1.974(2) . ?
Mn1 O11 1.951(2) . ?
Mn2 O1 2.2400(19) 3_666 ?
Mn2 N1 2.382(3) . ?
Mn2 N2 2.341(3) . ?
Mn2 O2 2.213(2) . ?
Mn2 O3A 2.369(3) . ?
Mn2 O3B 2.049(8) . ?
Mn2 O4 2.191(2) . ?
Mn2 O5A 2.275(3) . ?
Mn2 O5B 2.428(7) . ?
N1 C1A 1.397(6) . ?
N1 C1B 1.737(12) . ?
N1 C3 1.472(4) . ?
N1 C5A 1.567(5) . ?
N1 C5B 1.379(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.518(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2 1.473(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.483(12) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2 1.427(10) . ?
N2 C7A 1.411(6) . ?
N2 C7B 1.588(7) . ?
N2 C9A 1.496(5) . ?
N2 C9B 1.525(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.417(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6 1.442(6) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6 1.578(11) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 O3A 1.430(4) . ?
C6 O3B 1.338(8) . ?
O3A H3AA 0.9500 . ?
O3B H3BA 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.513(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.427(8) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 O4 1.420(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10 1.500(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10 1.567(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 O5A 1.427(5) . ?
C10 O5B 1.426(8) . ?
O5A H5A 0.9500 . ?
O5B H5B 0.9500 . ?
O6 C11 1.270(4) . ?
O7 C11 1.247(4) . ?
C11 C12 1.539(4) . ?
C12 C13 1.531(5) . ?
C12 C14 1.524(4) . ?
C12 C15 1.529(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.251(4) . ?
O9 C16 1.276(3) . ?
C16 C17 1.539(4) . ?
C17 C18 1.524(5) . ?
C17 C19 1.526(5) . ?
C17 C20 1.527(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.249(3) . ?
O11 C21 1.278(4) . ?
C21 C22 1.529(4) . ?
C22 C23 1.513(4) . ?
C22 C24 1.528(4) . ?
C22 C25 1.526(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.265(3) . ?
N3 O13 1.266(3) . ?
N3 O14 1.230(3) . ?

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
Mn1 Ce1 Mn1 50.048(12) . 3_666 ?
O1 Ce1 Mn1 32.65(4) . . ?
O1 Ce1 Mn1 32.89(4) . 3_666 ?
O1 Ce1 O2 70.43(6) . . ?
O1 Ce1 O4 71.02(6) . . ?
O1 Ce1 O7 80.40(6) . . ?
O1 Ce1 O8 123.58(6) . . ?
O1 Ce1 O9 73.72(6) . . ?
O1 Ce1 C16 99.00(7) . . ?
O1 Ce1 O10 82.06(6) . 3_666 ?
O1 Ce1 O12 147.53(6) . . ?
O1 Ce1 O13 146.08(7) . . ?
O2 Ce1 Mn1 39.86(4) . . ?
O2 Ce1 Mn1 71.30(4) . 3_666 ?
O2 Ce1 O4 64.40(6) . . ?
O2 Ce1 O8 148.67(6) . . ?
O2 Ce1 O9 132.74(6) . . ?
O2 Ce1 C16 147.85(7) . . ?
O2 Ce1 O12 91.78(7) . . ?
O2 Ce1 O13 81.84(6) . . ?
O4 Ce1 Mn1 40.14(4) . 3_666 ?
O4 Ce1 Mn1 71.94(4) . . ?
O4 Ce1 O8 143.86(7) . . ?
O4 Ce1 O9 129.05(6) . . ?
O4 Ce1 C16 142.53(7) . . ?
O4 Ce1 O12 76.84(6) . . ?
O4 Ce1 O13 114.40(7) . . ?
O7 Ce1 Mn1 65.26(5) . . ?
O7 Ce1 Mn1 111.53(5) . 3_666 ?
O7 Ce1 O2 73.41(6) . . ?
O7 Ce1 O4 134.76(6) . . ?
O7 Ce1 O8 81.30(7) . . ?
O7 Ce1 O9 71.11(7) . . ?
O7 Ce1 C16 74.92(7) . . ?
O7 Ce1 O10 138.92(7) . 3_666 ?
O7 Ce1 O12 121.37(7) . . ?
O7 Ce1 O13 73.06(7) . . ?
O8 Ce1 Mn1 139.64(5) . . ?
O8 Ce1 Mn1 136.90(5) . 3_666 ?
O8 Ce1 O9 49.86(6) . . ?
O8 Ce1 C16 24.58(7) . . ?
O8 Ce1 O12 85.75(7) . . ?
O8 Ce1 O13 73.19(7) . . ?
O9 Ce1 Mn1 93.96(4) . 3_666 ?
O9 Ce1 Mn1 96.14(4) . . ?
O9 Ce1 C16 25.28(7) . . ?
C16 Ce1 Mn1 116.44(6) . 3_666 ?
C16 Ce1 Mn1 118.95(6) . . ?
O10 Ce1 Mn1 112.45(5) 3_666 . ?
O10 Ce1 Mn1 65.38(5) 3_666 3_666 ?
O10 Ce1 O2 133.26(6) 3_666 . ?
O10 Ce1 O4 71.30(7) 3_666 . ?
O10 Ce1 O8 78.08(6) 3_666 . ?
O10 Ce1 O9 68.39(7) 3_666 . ?
O10 Ce1 C16 71.56(7) 3_666 . ?
O10 Ce1 O12 92.14(7) 3_666 . ?
O10 Ce1 O13 131.85(7) 3_666 . ?
O12 Ce1 Mn1 116.44(5) . 3_666 ?
O12 Ce1 Mn1 130.33(5) . . ?
O12 Ce1 O9 133.46(7) . . ?
O12 Ce1 C16 109.43(8) . . ?
O12 Ce1 O13 48.51(7) . . ?
O13 Ce1 Mn1 149.34(5) . 3_666 ?
O13 Ce1 Mn1 114.55(5) . . ?
O13 Ce1 O9 115.47(6) . . ?
O13 Ce1 C16 94.17(7) . . ?
Ce1 Mn1 Ce1 129.952(12) . 3_666 ?
Mn1 Mn1 Ce1 64.951(14) 3_666 3_666 ?
Mn1 Mn1 Ce1 65.001(15) 3_666 . ?
Mn1 Mn1 Mn2 62.024(17) 3_666 . ?
Mn1 Mn1 Mn2 63.152(17) 3_666 3_666 ?
Mn2 Mn1 Ce1 84.874(13) . 3_666 ?
Mn2 Mn1 Ce1 72.088(12) . . ?
Mn2 Mn1 Ce1 72.447(12) 3_666 3_666 ?
Mn2 Mn1 Ce1 85.386(13) 3_666 . ?
Mn2 Mn1 Mn2 125.176(15) 3_666 . ?
O1 Mn1 Ce1 43.39(6) 3_666 3_666 ?
O1 Mn1 Ce1 94.79(6) 3_666 . ?
O1 Mn1 Ce1 94.96(5) . 3_666 ?
O1 Mn1 Ce1 43.35(5) . . ?
O1 Mn1 Mn1 40.51(5) 3_666 3_666 ?
O1 Mn1 Mn1 40.78(5) . 3_666 ?
O1 Mn1 Mn2 45.07(6) . 3_666 ?
O1 Mn1 Mn2 91.09(6) 3_666 3_666 ?
O1 Mn1 Mn2 44.33(6) 3_666 . ?
O1 Mn1 Mn2 90.31(6) . . ?
O1 Mn1 O1 81.29(8) . 3_666 ?
O1 Mn1 O2 88.07(7) . . ?
O1 Mn1 O2 87.57(8) 3_666 . ?
O1 Mn1 O4 88.21(8) . 3_666 ?
O1 Mn1 O4 88.45(7) 3_666 3_666 ?
O1 Mn1 O6 97.57(9) . . ?
O1 Mn1 O6 178.86(9) 3_666 . ?
O1 Mn1 O11 97.57(9) 3_666 . ?
O1 Mn1 O11 178.81(9) . . ?
O2 Mn1 Ce1 47.61(5) . . ?
O2 Mn1 Ce1 129.16(5) . 3_666 ?
O2 Mn1 Mn1 87.13(5) . 3_666 ?
O2 Mn1 Mn2 132.57(5) . 3_666 ?
O2 Mn1 Mn2 44.32(5) . . ?
O2 Mn1 O4 174.93(8) . 3_666 ?
O4 Mn1 Ce1 129.72(5) 3_666 . ?
O4 Mn1 Ce1 47.83(5) 3_666 3_666 ?
O4 Mn1 Mn1 87.80(6) 3_666 3_666 ?
O4 Mn1 Mn2 132.27(5) 3_666 . ?
O4 Mn1 Mn2 44.35(5) 3_666 3_666 ?
O6 Mn1 Ce1 136.89(7) . 3_666 ?
O6 Mn1 Ce1 84.37(6) . . ?
O6 Mn1 Mn1 138.35(7) . 3_666 ?
O6 Mn1 Mn2 88.07(7) . 3_666 ?
O6 Mn1 Mn2 135.88(7) . . ?
O6 Mn1 O2 92.43(9) . . ?
O6 Mn1 O4 91.48(9) . 3_666 ?
O11 Mn1 Ce1 137.29(7) . . ?
O11 Mn1 Ce1 83.96(6) . 3_666 ?
O11 Mn1 Mn1 138.08(7) . 3_666 ?
O11 Mn1 Mn2 89.10(8) . . ?
O11 Mn1 Mn2 134.79(7) . 3_666 ?
O11 Mn1 O2 92.22(8) . . ?
O11 Mn1 O4 91.42(9) . 3_666 ?
O11 Mn1 O6 83.57(10) . . ?
Mn1 Mn2 Mn1 54.824(15) 3_666 . ?
O1 Mn2 Mn1 37.04(5) 3_666 3_666 ?
O1 Mn2 Mn1 36.73(5) 3_666 . ?
O1 Mn2 N1 144.94(10) 3_666 . ?
O1 Mn2 N2 138.13(9) 3_666 . ?
O1 Mn2 O3A 82.45(8) 3_666 . ?
O1 Mn2 O5A 83.69(10) 3_666 . ?
O1 Mn2 O5B 79.48(19) 3_666 . ?
N1 Mn2 Mn1 112.53(8) . . ?
N1 Mn2 Mn1 155.35(7) . 3_666 ?
N1 Mn2 O5B 123.73(19) . . ?
N2 Mn2 Mn1 158.95(7) . . ?
N2 Mn2 Mn1 108.76(7) . 3_666 ?
N2 Mn2 N1 76.85(11) . . ?
N2 Mn2 O3A 120.07(10) . . ?
N2 Mn2 O5B 68.13(19) . . ?
O2 Mn2 Mn1 81.26(5) . 3_666 ?
O2 Mn2 Mn1 43.97(5) . . ?
O2 Mn2 O1 79.78(7) . 3_666 ?
O2 Mn2 N1 76.78(8) . . ?
O2 Mn2 N2 127.37(8) . . ?
O2 Mn2 O3A 94.67(9) . . ?
O2 Mn2 O5A 161.33(10) . . ?
O2 Mn2 O5B 158.77(19) . . ?
O3A Mn2 Mn1 80.97(7) . . ?
O3A Mn2 Mn1 119.33(7) . 3_666 ?
O3A Mn2 N1 73.95(10) . . ?
O3B Mn2 Mn1 96.9(2) . . ?
O3B Mn2 N1 71.8(2) . . ?
O3B Mn2 N2 104.0(3) . . ?
O3B Mn2 O2 109.7(2) . . ?
O3B Mn2 O4 170.5(2) . . ?
O3B Mn2 O5B 75.7(3) . . ?
O4 Mn2 Mn1 44.90(5) . 3_666 ?
O4 Mn2 Mn1 81.67(5) . . ?
O4 Mn2 O1 80.89(7) . 3_666 ?
O4 Mn2 N1 117.41(9) . . ?
O4 Mn2 N2 77.32(9) . . ?
O4 Mn2 O2 75.81(7) . . ?
O4 Mn2 O3A 162.04(9) . . ?
O4 Mn2 O5A 110.13(12) . . ?
O4 Mn2 O5B 96.47(18) . . ?
O5A Mn2 Mn1 90.75(11) . 3_666 ?
O5A Mn2 Mn1 118.10(9) . . ?
O5A Mn2 N1 113.49(12) . . ?
O5A Mn2 N2 71.17(11) . . ?
O5A Mn2 O3A 74.49(13) . . ?
O5B Mn2 Mn1 115.95(18) . . ?
Mn1 O1 Ce1 104.00(8) . . ?
Mn1 O1 Ce1 103.72(8) 3_666 . ?
Mn1 O1 Mn1 98.71(8) . 3_666 ?
Mn1 O1 Mn2 97.89(8) . 3_666 ?
Mn1 O1 Mn2 98.94(8) 3_666 3_666 ?
Mn2 O1 Ce1 145.44(8) 3_666 . ?
C1A N1 Mn2 111.3(3) . . ?
C1A N1 C3 114.5(3) . . ?
C1A N1 C5A 110.4(3) . . ?
C1B N1 Mn2 102.1(4) . . ?
C3 N1 Mn2 105.35(17) . . ?
C3 N1 C1B 102.1(4) . . ?
C3 N1 C5A 106.4(3) . . ?
C5A N1 Mn2 108.5(2) . . ?
C5B N1 Mn2 109.1(5) . . ?
C5B N1 C1B 103.0(7) . . ?
C5B N1 C3 131.4(6) . . ?
N1 C1A H1AA 109.6 . . ?
N1 C1A H1AB 109.6 . . ?
N1 C1A C2A 110.4(4) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.6 . . ?
C2A C1A H1AB 109.6 . . ?
C1A C2A H2AA 108.0 . . ?
C1A C2A H2AB 108.0 . . ?
H2AA C2A H2AB 107.3 . . ?
N2 C2A C1A 117.1(4) . . ?
N2 C2A H2AA 108.0 . . ?
N2 C2A H2AB 108.0 . . ?
N1 C1B H1BA 109.7 . . ?
N1 C1B H1BB 109.7 . . ?
H1BA C1B H1BB 108.2 . . ?
C2B C1B N1 109.9(7) . . ?
C2B C1B H1BA 109.7 . . ?
C2B C1B H1BB 109.7 . . ?
C1B C2B H2BA 110.0 . . ?
C1B C2B H2BB 110.0 . . ?
H2BA C2B H2BB 108.4 . . ?
N2 C2B C1B 108.5(8) . . ?
N2 C2B H2BA 110.0 . . ?
N2 C2B H2BB 110.0 . . ?
C2A N2 Mn2 101.9(3) . . ?
C2A N2 C9A 109.9(4) . . ?
C2B N2 Mn2 115.2(4) . . ?
C2B N2 C7B 107.8(5) . . ?
C2B N2 C9B 109.3(5) . . ?
C7A N2 Mn2 103.8(3) . . ?
C7A N2 C2A 118.8(4) . . ?
C7A N2 C9A 112.0(4) . . ?
C7B N2 Mn2 105.4(3) . . ?
C9A N2 Mn2 109.5(3) . . ?
C9B N2 Mn2 115.5(3) . . ?
C9B N2 C7B 102.5(4) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.8(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.7(2) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Ce1 92.52(7) . . ?
Mn1 O2 Mn2 91.71(7) . . ?
Mn2 O2 Ce1 109.69(8) . . ?
C4 O2 Ce1 124.08(16) . . ?
C4 O2 Mn1 121.62(17) . . ?
C4 O2 Mn2 111.68(16) . . ?
N1 C5A H5AA 109.4 . . ?
N1 C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
C6 C5A N1 111.1(3) . . ?
C6 C5A H5AA 109.4 . . ?
C6 C5A H5AB 109.4 . . ?
N1 C5B H5BA 108.7 . . ?
N1 C5B H5BB 108.7 . . ?
N1 C5B C6 114.1(7) . . ?
H5BA C5B H5BB 107.6 . . ?
C6 C5B H5BA 108.7 . . ?
C6 C5B H5BB 108.7 . . ?
C5A C6 H6AA 109.5 . . ?
C5A C6 H6AB 109.5 . . ?
C5B C6 H6BC 110.4 . . ?
C5B C6 H6BD 110.4 . . ?
H6AA C6 H6AB 108.1 . . ?
H6BC C6 H6BD 108.6 . . ?
O3A C6 C5A 110.9(3) . . ?
O3A C6 H6AA 109.5 . . ?
O3A C6 H6AB 109.5 . . ?
O3B C6 C5B 106.5(6) . . ?
O3B C6 H6BC 110.4 . . ?
O3B C6 H6BD 110.4 . . ?
Mn2 O3A H3AA 127.2 . . ?
C6 O3A Mn2 105.6(2) . . ?
C6 O3A H3AA 127.2 . . ?
Mn2 O3B H3BA 115.3 . . ?
C6 O3B Mn2 129.5(5) . . ?
C6 O3B H3BA 115.3 . . ?
N2 C7A H7AA 108.1 . . ?
N2 C7A H7AB 108.1 . . ?
N2 C7A C8 116.8(4) . . ?
H7AA C7A H7AB 107.3 . . ?
C8 C7A H7AA 108.1 . . ?
C8 C7A H7AB 108.1 . . ?
N2 C7B H7BA 109.4 . . ?
N2 C7B H7BB 109.4 . . ?
H7BA C7B H7BB 108.0 . . ?
C8 C7B N2 111.3(5) . . ?
C8 C7B H7BA 109.4 . . ?
C8 C7B H7BB 109.4 . . ?
C7A C8 H8AA 109.1 . . ?
C7A C8 H8AB 109.1 . . ?
C7B C8 H8BC 108.4 . . ?
C7B C8 H8BD 108.4 . . ?
H8AA C8 H8AB 107.8 . . ?
H8BC C8 H8BD 107.4 . . ?
O4 C8 C7A 112.7(3) . . ?
O4 C8 C7B 115.6(4) . . ?
O4 C8 H8AA 109.1 . . ?
O4 C8 H8AB 109.1 . . ?
O4 C8 H8BC 108.4 . . ?
O4 C8 H8BD 108.4 . . ?
Mn1 O4 Ce1 92.03(7) 3_666 . ?
Mn2 O4 Ce1 110.10(8) . . ?
Mn2 O4 Mn1 90.75(7) . 3_666 ?
C8 O4 Ce1 120.59(16) . . ?
C8 O4 Mn1 123.1(2) . 3_666 ?
C8 O4 Mn2 114.91(17) . . ?
N2 C9A H9AA 109.5 . . ?
N2 C9A H9AB 109.5 . . ?
N2 C9A C10 110.9(4) . . ?
H9AA C9A H9AB 108.0 . . ?
C10 C9A H9AA 109.5 . . ?
C10 C9A H9AB 109.5 . . ?
N2 C9B H9BA 110.6 . . ?
N2 C9B H9BB 110.6 . . ?
N2 C9B C10 105.9(4) . . ?
H9BA C9B H9BB 108.7 . . ?
C10 C9B H9BA 110.6 . . ?
C10 C9B H9BB 110.6 . . ?
C9A C10 H10A 109.9 . . ?
C9A C10 H10B 109.9 . . ?
C9B C10 H10C 112.0 . . ?
C9B C10 H10D 112.0 . . ?
H10A C10 H10B 108.3 . . ?
H10C C10 H10D 109.7 . . ?
O5A C10 C9A 109.1(3) . . ?
O5A C10 H10A 109.9 . . ?
O5A C10 H10B 109.9 . . ?
O5B C10 C9B 98.8(4) . . ?
O5B C10 H10C 112.0 . . ?
O5B C10 H10D 112.0 . . ?
Mn2 O5A H5A 119.5 . . ?
C10 O5A Mn2 120.9(2) . . ?
C10 O5A H5A 119.5 . . ?
Mn2 O5B H5B 123.9 . . ?
C10 O5B Mn2 112.2(4) . . ?
C10 O5B H5B 123.9 . . ?
C11 O6 Mn1 128.7(2) . . ?
C11 O7 Ce1 135.50(18) . . ?
O6 C11 C12 116.9(3) . . ?
O7 C11 O6 125.0(3) . . ?
O7 C11 C12 118.0(3) . . ?
C13 C12 C11 112.2(3) . . ?
C14 C12 C11 109.6(3) . . ?
C14 C12 C13 109.9(3) . . ?
C14 C12 C15 109.1(3) . . ?
C15 C12 C11 105.9(3) . . ?
C15 C12 C13 110.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Ce1 96.68(16) . . ?
C16 O9 Ce1 92.01(16) . . ?
O8 C16 Ce1 58.74(14) . . ?
O8 C16 O9 121.4(2) . . ?
O8 C16 C17 119.7(3) . . ?
O9 C16 Ce1 62.71(14) . . ?
O9 C16 C17 118.8(3) . . ?
C17 C16 Ce1 177.1(2) . . ?
C18 C17 C16 111.1(3) . . ?
C18 C17 C19 110.4(3) . . ?
C18 C17 C20 110.2(3) . . ?
C19 C17 C16 105.8(3) . . ?
C19 C17 C20 109.9(3) . . ?
C20 C17 C16 109.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Ce1 134.14(18) . 3_666 ?
C21 O11 Mn1 130.35(19) . . ?
O10 C21 O11 124.6(3) . . ?
O10 C21 C22 119.0(2) . . ?
O11 C21 C22 116.3(2) . . ?
C23 C22 C21 111.9(2) . . ?
C23 C22 C24 109.4(3) . . ?
C23 C22 C25 109.4(3) . . ?
C24 C22 C21 109.6(3) . . ?
C25 C22 C21 106.5(2) . . ?
C25 C22 C24 110.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 O13 117.0(2) . . ?
O14 N3 O12 121.2(3) . . ?
O14 N3 O13 121.7(3) . . ?
N3 O12 Ce1 97.39(16) . . ?
N3 O13 Ce1 96.06(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O10 0.95 2.45 3.321(4) 152.0 . yes
O3B H3BA O9 0.95 1.87 2.779(8) 158.4 3_666 yes
O5A H5A O9 0.95 1.71 2.557(4) 146.4 3_666 yes
O5B H5B O7 0.95 2.13 3.041(8) 159.8 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_17-mn4la2
_database_code_depnum_ccdc_archive 'CCDC 1560625'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H58 La Mn2 N2 O13), 4(C2 H3 N)'
_chemical_formula_sum            'C68 H128 La2 Mn4 N8 O26'
_chemical_formula_weight         1971.36
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5179(7)
_cell_length_b                   13.8472(8)
_cell_length_c                   24.3303(13)
_cell_angle_alpha                95.199(4)
_cell_angle_beta                 97.115(4)
_cell_angle_gamma                102.773(4)
_cell_volume                     4374.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.52
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31070
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14735
_reflns_number_total             17855
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         17855
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4 = O6-H6 = O16-H16 = O18-H18
 0.84 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
3.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
3.c Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
La1 La -0.17202(2) 0.53803(2) -0.09114(2) 0.01905(6) Uani 1 1 d . . . . .
Mn1 Mn -0.03695(4) 0.55754(4) 0.04201(2) 0.01867(10) Uani 1 1 d . . . . .
Mn2 Mn 0.16096(4) 0.66593(4) -0.00709(2) 0.02089(10) Uani 1 1 d . . . . .
O1 O -0.00167(16) 0.56655(16) -0.03084(9) 0.0199(4) Uani 1 1 d . . . . .
N1 N 0.2615(2) 0.8046(2) 0.05734(12) 0.0282(6) Uani 1 1 d . . . . .
C1 C 0.3719(3) 0.8177(3) 0.05049(17) 0.0363(9) Uani 1 1 d . . . . .
H1A H 0.401916 0.771634 0.072443 0.044 Uiso 1 1 calc R . . . .
H1B H 0.409400 0.886748 0.065471 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3858(3) 0.7980(3) -0.00943(17) 0.0345(8) Uani 1 1 d . . . . .
H2A H 0.365604 0.850545 -0.030254 0.041 Uiso 1 1 calc R . . . .
H2B H 0.459180 0.801538 -0.011458 0.041 Uiso 1 1 calc R . . . .
N2 N 0.3238(2) 0.6987(2) -0.03627(12) 0.0274(6) Uani 1 1 d . . . . .
C3 C 0.2482(3) 0.7789(3) 0.11429(15) 0.0317(8) Uani 1 1 d . . . . .
H3A H 0.257129 0.841306 0.139661 0.038 Uiso 1 1 calc R . . . .
H3B H 0.302486 0.745429 0.127751 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1443(3) 0.7115(3) 0.11719(14) 0.0270(7) Uani 1 1 d . . . . .
H4A H 0.144396 0.687322 0.154243 0.032 Uiso 1 1 calc R . . . .
H4B H 0.090525 0.749635 0.112262 0.032 Uiso 1 1 calc R . . . .
O3 O 0.12241(17) 0.62915(17) 0.07486(9) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.2266(3) 0.8952(3) 0.04523(17) 0.0362(8) Uani 1 1 d . . . . .
H5A H 0.264110 0.926271 0.016389 0.043 Uiso 1 1 calc R . . . .
H5B H 0.243187 0.943746 0.079437 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1137(3) 0.8731(3) 0.02522(18) 0.0373(9) Uani 1 1 d . . . . .
H6A H 0.074601 0.851369 0.055536 0.045 Uiso 1 1 calc R . . . .
H6B H 0.093966 0.933334 0.012838 0.045 Uiso 1 1 calc R . . . .
O4 O 0.0926(2) 0.7952(2) -0.02042(12) 0.0377(6) Uani 1 1 d D . . . .
H4 H 0.034(3) 0.779(4) -0.0399(19) 0.045 Uiso 1 1 d DR . . . .
C7 C 0.3661(3) 0.6147(3) -0.01775(15) 0.0278(7) Uani 1 1 d . . . . .
H7A H 0.391017 0.628399 0.022842 0.033 Uiso 1 1 calc R . . . .
H7B H 0.425290 0.609448 -0.037144 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2857(3) 0.5163(3) -0.03005(14) 0.0252(7) Uani 1 1 d . . . . .
H8A H 0.264587 0.499690 -0.070873 0.030 Uiso 1 1 calc R . . . .
H8B H 0.315293 0.462239 -0.016112 0.030 Uiso 1 1 calc R . . . .
O5 O 0.19839(17) 0.52319(17) -0.00386(9) 0.0223(5) Uani 1 1 d . . . . .
C9 C 0.3151(3) 0.6983(3) -0.09801(15) 0.0322(8) Uani 1 1 d . . . . .
H9A H 0.308479 0.629697 -0.116041 0.039 Uiso 1 1 calc R . . . .
H9B H 0.377863 0.741511 -0.107507 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2222(3) 0.7360(3) -0.11954(16) 0.0333(8) Uani 1 1 d . . . . .
H10A H 0.227802 0.804730 -0.102034 0.040 Uiso 1 1 calc R . . . .
H10B H 0.215441 0.735678 -0.160541 0.040 Uiso 1 1 calc R . . . .
O6 O 0.13645(19) 0.6682(2) -0.10438(11) 0.0305(5) Uani 1 1 d D . . . .
H6 H 0.077(3) 0.683(3) -0.1185(18) 0.037 Uiso 1 1 d DR . . . .
O7 O -0.08042(18) 0.68556(18) 0.04959(10) 0.0268(5) Uani 1 1 d . . . . .
O8 O -0.19678(19) 0.68070(19) -0.02539(10) 0.0279(5) Uani 1 1 d . . . . .
C11 C -0.1545(3) 0.7140(3) 0.02349(14) 0.0236(7) Uani 1 1 d . . . . .
C12 C -0.1935(3) 0.7961(3) 0.05535(15) 0.0298(7) Uani 1 1 d . . . . .
C13 C -0.3098(4) 0.7590(4) 0.0541(3) 0.0595(14) Uani 1 1 d . . . . .
H13A H -0.323488 0.699210 0.073200 0.089 Uiso 1 1 calc R . . . .
H13B H -0.336385 0.811307 0.072934 0.089 Uiso 1 1 calc R . . . .
H13C H -0.343547 0.742930 0.015242 0.089 Uiso 1 1 calc R . . . .
C14 C -0.1722(4) 0.8888(3) 0.0257(2) 0.0503(12) Uani 1 1 d . . . . .
H14A H -0.206023 0.872703 -0.013150 0.075 Uiso 1 1 calc R . . . .
H14B H -0.198868 0.941080 0.044541 0.075 Uiso 1 1 calc R . . . .
H14C H -0.098112 0.912422 0.026488 0.075 Uiso 1 1 calc R . . . .
C15 C -0.1411(5) 0.8205(5) 0.1159(2) 0.0641(16) Uani 1 1 d . . . . .
H15A H -0.155008 0.760496 0.134869 0.096 Uiso 1 1 calc R . . . .
H15B H -0.066898 0.844058 0.116865 0.096 Uiso 1 1 calc R . . . .
H15C H -0.167654 0.872715 0.134918 0.096 Uiso 1 1 calc R . . . .
O9 O -0.07023(18) 0.54955(18) 0.11891(9) 0.0247(5) Uani 1 1 d . . . . .
O10 O 0.06070(18) 0.49487(19) 0.16035(10) 0.0265(5) Uani 1 1 d . . . . .
C16 C -0.0203(3) 0.5251(2) 0.16100(13) 0.0226(6) Uani 1 1 d . . . . .
C17 C -0.0583(3) 0.5391(3) 0.21712(14) 0.0259(7) Uani 1 1 d . . . . .
C18 C 0.0124(3) 0.6339(4) 0.24960(17) 0.0416(10) Uani 1 1 d . . . . .
H18A H -0.009139 0.645993 0.286110 0.062 Uiso 1 1 calc R . . . .
H18B H 0.083059 0.625925 0.254794 0.062 Uiso 1 1 calc R . . . .
H18C H 0.008566 0.690583 0.228732 0.062 Uiso 1 1 calc R . . . .
C19 C -0.0508(3) 0.4492(4) 0.24910(17) 0.0425(10) Uani 1 1 d . . . . .
H19A H -0.096314 0.388519 0.228126 0.064 Uiso 1 1 calc R . . . .
H19B H 0.019996 0.441635 0.253560 0.064 Uiso 1 1 calc R . . . .
H19C H -0.071453 0.460300 0.285936 0.064 Uiso 1 1 calc R . . . .
C20 C -0.1691(3) 0.5503(3) 0.20991(16) 0.0345(8) Uani 1 1 d . . . . .
H20A H -0.214252 0.489370 0.189053 0.052 Uiso 1 1 calc R . . . .
H20B H -0.189895 0.561637 0.246676 0.052 Uiso 1 1 calc R . . . .
H20C H -0.174078 0.607177 0.189368 0.052 Uiso 1 1 calc R . . . .
O11 O -0.05320(18) 0.71007(19) -0.10693(10) 0.0279(5) Uani 1 1 d . . . . .
O12 O -0.20164(19) 0.6662(2) -0.16254(11) 0.0302(5) Uani 1 1 d . . . . .
C21 C -0.1168(3) 0.7268(3) -0.14642(14) 0.0263(7) Uani 1 1 d . . . . .
C22 C -0.0878(3) 0.8238(3) -0.17209(16) 0.0323(8) Uani 1 1 d . . . . .
C23 C -0.1457(5) 0.8153(5) -0.2306(2) 0.0676(16) Uani 1 1 d . . . . .
H23A H -0.125585 0.878533 -0.245986 0.101 Uiso 1 1 calc R . . . .
H23B H -0.129238 0.761761 -0.254373 0.101 Uiso 1 1 calc R . . . .
H23C H -0.219610 0.800052 -0.229216 0.101 Uiso 1 1 calc R . . . .
C24 C 0.0283(4) 0.8554(4) -0.1718(3) 0.0633(15) Uani 1 1 d . . . . .
H24A H 0.063726 0.860349 -0.133624 0.095 Uiso 1 1 calc R . . . .
H24B H 0.049869 0.805693 -0.195874 0.095 Uiso 1 1 calc R . . . .
H24C H 0.045526 0.920395 -0.185695 0.095 Uiso 1 1 calc R . . . .
C25 C -0.1172(5) 0.9053(4) -0.1341(3) 0.0640(14) Uani 1 1 d . . . . .
H25A H -0.079863 0.910905 -0.096332 0.096 Uiso 1 1 calc R . . . .
H25B H -0.099119 0.969365 -0.148960 0.096 Uiso 1 1 calc R . . . .
H25C H -0.191122 0.887456 -0.132957 0.096 Uiso 1 1 calc R . . . .
O13 O -0.3688(2) 0.5024(2) -0.10227(11) 0.0354(6) Uani 1 1 d . . . . .
O14 O -0.30613(19) 0.4219(2) -0.16696(11) 0.0351(6) Uani 1 1 d . . . . .
C26 C -0.3817(3) 0.4450(3) -0.14725(15) 0.0275(7) Uani 1 1 d . . . . .
C27 C -0.4901(3) 0.4000(3) -0.17875(16) 0.0328(8) Uani 1 1 d . . . . .
C28 C -0.5192(3) 0.2914(3) -0.1692(2) 0.0457(10) Uani 1 1 d . . . . .
H28A H -0.518552 0.286896 -0.129219 0.069 Uiso 1 1 calc R . . . .
H28B H -0.588073 0.260565 -0.189246 0.069 Uiso 1 1 calc R . . . .
H28C H -0.469861 0.256497 -0.183037 0.069 Uiso 1 1 calc R . . . .
C29 C -0.5669(3) 0.4537(4) -0.1559(3) 0.0599(14) Uani 1 1 d . . . . .
H29A H -0.548841 0.524133 -0.161822 0.090 Uiso 1 1 calc R . . . .
H29B H -0.636132 0.422689 -0.175379 0.090 Uiso 1 1 calc R . . . .
H29C H -0.564844 0.448648 -0.115870 0.090 Uiso 1 1 calc R . . . .
C30 C -0.4914(4) 0.4060(5) -0.2413(2) 0.0583(14) Uani 1 1 d . . . . .
H30A H -0.472604 0.476107 -0.247764 0.087 Uiso 1 1 calc R . . . .
H30B H -0.442095 0.370881 -0.254926 0.087 Uiso 1 1 calc R . . . .
H30C H -0.560307 0.374948 -0.261135 0.087 Uiso 1 1 calc R . . . .
La2 La 0.62841(2) 0.04013(2) 0.40026(2) 0.01938(6) Uani 1 1 d . . . . .
Mn3 Mn 0.58045(4) 0.07199(4) 0.53627(2) 0.01878(10) Uani 1 1 d . . . . .
Mn4 Mn 0.38358(4) 0.14408(4) 0.48918(2) 0.02073(10) Uani 1 1 d . . . . .
O2 O 0.50275(17) 0.06013(17) 0.46485(9) 0.0200(4) Uani 1 1 d . . . . .
N3 N 0.3628(2) 0.2842(2) 0.54923(12) 0.0272(6) Uani 1 1 d . . . . .
C31 C 0.2514(3) 0.2788(3) 0.54671(16) 0.0331(8) Uani 1 1 d . . . . .
H31A H 0.241602 0.345297 0.559875 0.040 Uiso 1 1 calc R . . . .
H31B H 0.222844 0.231549 0.572136 0.040 Uiso 1 1 calc R . . . .
C32 C 0.1933(3) 0.2453(3) 0.48834(17) 0.0343(8) Uani 1 1 d . . . . .
H32A H 0.119072 0.237886 0.489359 0.041 Uiso 1 1 calc R . . . .
H32B H 0.215246 0.297114 0.463983 0.041 Uiso 1 1 calc R . . . .
N4 N 0.2110(2) 0.1495(2) 0.46447(12) 0.0266(6) Uani 1 1 d . . . . .
C33 C 0.4084(3) 0.2762(3) 0.60698(14) 0.0283(7) Uani 1 1 d . . . . .
H33A H 0.353746 0.241693 0.626768 0.034 Uiso 1 1 calc R . . . .
H33B H 0.436405 0.344187 0.627026 0.034 Uiso 1 1 calc R . . . .
C34 C 0.4936(3) 0.2200(3) 0.60883(14) 0.0262(7) Uani 1 1 d . . . . .
H34A H 0.555801 0.262420 0.598331 0.031 Uiso 1 1 calc R . . . .
H34B H 0.510782 0.204357 0.647253 0.031 Uiso 1 1 calc R . . . .
O15 O 0.46187(17) 0.13014(17) 0.57153(9) 0.0220(5) Uani 1 1 d . . . . .
C35 C 0.4142(3) 0.3759(3) 0.52819(16) 0.0317(8) Uani 1 1 d . . . . .
H35A H 0.430464 0.431826 0.558718 0.038 Uiso 1 1 calc R . . . .
H35B H 0.366584 0.391987 0.497977 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5119(3) 0.3666(3) 0.50615(16) 0.0326(8) Uani 1 1 d . . . . .
H36A H 0.539545 0.425925 0.488004 0.039 Uiso 1 1 calc R . . . .
H36B H 0.564469 0.359913 0.536779 0.039 Uiso 1 1 calc R . . . .
O16 O 0.4835(2) 0.2785(2) 0.46638(12) 0.0357(6) Uani 1 1 d D . . . .
H16 H 0.534(3) 0.270(4) 0.4464(18) 0.043 Uiso 1 1 d DR . . . .
C37 C 0.1537(3) 0.0638(3) 0.48869(15) 0.0286(7) Uani 1 1 d . . . . .
H37A H 0.081076 0.046702 0.470909 0.034 Uiso 1 1 calc R . . . .
H37B H 0.155608 0.082665 0.529102 0.034 Uiso 1 1 calc R . . . .
C38 C 0.1989(2) -0.0275(3) 0.48025(14) 0.0253(7) Uani 1 1 d . . . . .
H38A H 0.161730 -0.082092 0.498893 0.030 Uiso 1 1 calc R . . . .
H38B H 0.190348 -0.051063 0.439910 0.030 Uiso 1 1 calc R . . . .
O17 O 0.30481(17) -0.00336(17) 0.50269(9) 0.0221(5) Uani 1 1 d . . . . .
C39 C 0.1830(3) 0.1371(3) 0.40307(15) 0.0320(8) Uani 1 1 d . . . . .
H39A H 0.125011 0.168298 0.393118 0.038 Uiso 1 1 calc R . . . .
H39B H 0.160537 0.065187 0.389027 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2734(3) 0.1848(3) 0.37576(15) 0.0332(8) Uani 1 1 d . . . . .
H40A H 0.254466 0.177670 0.334711 0.040 Uiso 1 1 calc R . . . .
H40B H 0.297994 0.256637 0.389832 0.040 Uiso 1 1 calc R . . . .
O18 O 0.3504(2) 0.1315(2) 0.39103(11) 0.0315(6) Uani 1 1 d D . . . .
H18 H 0.411(3) 0.158(3) 0.3810(18) 0.038 Uiso 1 1 d DR . . . .
O19 O 0.66821(19) 0.20758(18) 0.53345(10) 0.0275(5) Uani 1 1 d . . . . .
O20 O 0.73854(19) 0.20078(19) 0.45491(10) 0.0286(5) Uani 1 1 d . . . . .
C41 C 0.7357(3) 0.2398(3) 0.50320(14) 0.0249(7) Uani 1 1 d . . . . .
C42 C 0.8193(3) 0.3338(3) 0.52830(16) 0.0322(8) Uani 1 1 d . . . . .
C43 C 0.8105(4) 0.3637(4) 0.58926(19) 0.0521(12) Uani 1 1 d . . . . .
H43A H 0.818984 0.309173 0.611086 0.078 Uiso 1 1 calc R . . . .
H43B H 0.864000 0.423717 0.604183 0.078 Uiso 1 1 calc R . . . .
H43C H 0.742920 0.377275 0.591563 0.078 Uiso 1 1 calc R . . . .
C44 C 0.9248(3) 0.3123(4) 0.5249(2) 0.0562(13) Uani 1 1 d . . . . .
H44A H 0.933298 0.258237 0.547114 0.084 Uiso 1 1 calc R . . . .
H44B H 0.930451 0.292447 0.485963 0.084 Uiso 1 1 calc R . . . .
H44C H 0.978358 0.372478 0.539588 0.084 Uiso 1 1 calc R . . . .
C45 C 0.8063(4) 0.4180(3) 0.4937(2) 0.0588(14) Uani 1 1 d . . . . .
H45A H 0.812012 0.398196 0.454775 0.088 Uiso 1 1 calc R . . . .
H45B H 0.738656 0.431772 0.495807 0.088 Uiso 1 1 calc R . . . .
H45C H 0.859736 0.478215 0.508427 0.088 Uiso 1 1 calc R . . . .
O21 O 0.66017(18) 0.08330(19) 0.61063(9) 0.0251(5) Uani 1 1 d . . . . .
O22 O 0.53829(18) 0.02008(19) 0.66137(10) 0.0256(5) Uani 1 1 d . . . . .
C46 C 0.6293(3) 0.0611(3) 0.65651(13) 0.0232(7) Uani 1 1 d . . . . .
C47 C 0.7078(3) 0.0942(3) 0.70941(14) 0.0277(7) Uani 1 1 d . . . . .
C48 C 0.8170(3) 0.1081(4) 0.69656(17) 0.0420(10) Uani 1 1 d . . . . .
H48A H 0.865272 0.129302 0.731288 0.063 Uiso 1 1 calc R . . . .
H48B H 0.826186 0.044831 0.678911 0.063 Uiso 1 1 calc R . . . .
H48C H 0.829762 0.159040 0.671184 0.063 Uiso 1 1 calc R . . . .
C49 C 0.6878(3) 0.0173(3) 0.75055(16) 0.0398(9) Uani 1 1 d . . . . .
H49A H 0.617278 0.008867 0.758564 0.060 Uiso 1 1 calc R . . . .
H49B H 0.697340 -0.046731 0.734168 0.060 Uiso 1 1 calc R . . . .
H49C H 0.735809 0.040388 0.785249 0.060 Uiso 1 1 calc R . . . .
C50 C 0.6909(3) 0.1956(3) 0.73295(16) 0.0399(9) Uani 1 1 d . . . . .
H50A H 0.620533 0.186785 0.741250 0.060 Uiso 1 1 calc R . . . .
H50B H 0.739303 0.221831 0.767221 0.060 Uiso 1 1 calc R . . . .
H50C H 0.702014 0.242715 0.705323 0.060 Uiso 1 1 calc R . . . .
O23 O 0.55211(19) 0.19687(19) 0.37610(10) 0.0281(5) Uani 1 1 d . . . . .
O24 O 0.6588(2) 0.1554(2) 0.32168(10) 0.0299(5) Uani 1 1 d . . . . .
C51 C 0.6005(3) 0.2101(3) 0.33427(14) 0.0244(7) Uani 1 1 d . . . . .
C52 C 0.5857(3) 0.2948(3) 0.30032(16) 0.0326(8) Uani 1 1 d . . . . .
C53 C 0.6401(4) 0.2932(4) 0.2491(2) 0.0512(12) Uani 1 1 d . . . . .
H53A H 0.629398 0.348114 0.228081 0.077 Uiso 1 1 calc R . . . .
H53B H 0.713659 0.300838 0.260854 0.077 Uiso 1 1 calc R . . . .
H53C H 0.612068 0.229541 0.225276 0.077 Uiso 1 1 calc R . . . .
C54 C 0.4700(3) 0.2820(4) 0.2811(2) 0.0458(10) Uani 1 1 d . . . . .
H54A H 0.434473 0.282989 0.313858 0.069 Uiso 1 1 calc R . . . .
H54B H 0.459368 0.336718 0.259972 0.069 Uiso 1 1 calc R . . . .
H54C H 0.442724 0.218235 0.257419 0.069 Uiso 1 1 calc R . . . .
C55 C 0.6276(5) 0.3935(3) 0.3386(2) 0.0561(13) Uani 1 1 d . . . . .
H55A H 0.591535 0.392800 0.371203 0.084 Uiso 1 1 calc R . . . .
H55B H 0.701080 0.401808 0.350961 0.084 Uiso 1 1 calc R . . . .
H55C H 0.616797 0.449048 0.318181 0.084 Uiso 1 1 calc R . . . .
O25 O 0.67946(19) -0.0805(2) 0.32748(11) 0.0313(6) Uani 1 1 d . . . . .
O26 O 0.80900(19) 0.0153(2) 0.38625(11) 0.0330(6) Uani 1 1 d . . . . .
C56 C 0.7746(3) -0.0519(3) 0.34512(14) 0.0262(7) Uani 1 1 d . . . . .
C57 C 0.8505(3) -0.0962(3) 0.31492(16) 0.0328(8) Uani 1 1 d . . . . .
C58 C 0.9323(4) -0.1191(5) 0.3582(2) 0.0535(13) Uani 1 1 d . . . . .
H58A H 0.967059 -0.058007 0.382861 0.080 Uiso 1 1 calc R . . . .
H58B H 0.899534 -0.169376 0.380268 0.080 Uiso 1 1 calc R . . . .
H58C H 0.982593 -0.144675 0.338937 0.080 Uiso 1 1 calc R . . . .
C59 C 0.9034(5) -0.0168(5) 0.2815(3) 0.0682(17) Uani 1 1 d . . . . .
H59A H 0.938243 0.043499 0.306807 0.102 Uiso 1 1 calc R . . . .
H59B H 0.953780 -0.042278 0.262300 0.102 Uiso 1 1 calc R . . . .
H59C H 0.852076 -0.000865 0.253879 0.102 Uiso 1 1 calc R . . . .
C60 C 0.7962(4) -0.1901(5) 0.2764(3) 0.0709(18) Uani 1 1 d . . . . .
H60A H 0.762668 -0.240344 0.298318 0.106 Uiso 1 1 calc R . . . .
H60B H 0.744541 -0.174689 0.248814 0.106 Uiso 1 1 calc R . . . .
H60C H 0.846245 -0.216102 0.257235 0.106 Uiso 1 1 calc R . . . .
N71 N 0.3844(4) 0.4680(4) 0.3788(2) 0.0685(13) Uani 1 1 d . . . . .
C71 C 0.3272(4) 0.4714(4) 0.3406(2) 0.0475(11) Uani 1 1 d . . . . .
C72 C 0.2528(4) 0.4748(5) 0.2928(2) 0.0564(13) Uani 1 1 d . . . . .
H72A H 0.183898 0.461406 0.303343 0.085 Uiso 1 1 calc GR . . . .
H72B H 0.255579 0.424158 0.262462 0.085 Uiso 1 1 calc GR . . . .
H72C H 0.268767 0.540967 0.280188 0.085 Uiso 1 1 calc GR . . . .
N72 N 1.0795(4) 0.3528(4) 0.3732(3) 0.0807(17) Uani 1 1 d . . . . .
C73 C 0.9972(4) 0.3070(4) 0.3644(2) 0.0485(11) Uani 1 1 d . . . . .
C74 C 0.8938(4) 0.2487(4) 0.3534(2) 0.0588(13) Uani 1 1 d . . . . .
H74A H 0.872212 0.233431 0.312970 0.088 Uiso 1 1 calc GR . . . .
H74B H 0.848685 0.286301 0.369552 0.088 Uiso 1 1 calc GR . . . .
H74C H 0.889536 0.186326 0.370063 0.088 Uiso 1 1 calc GR . . . .
N73 N 0.4218(4) 0.0955(4) 0.1225(2) 0.0720(14) Uani 1 1 d . . . . .
C75 C 0.4086(3) 0.1734(4) 0.1197(2) 0.0457(10) Uani 1 1 d . . . . .
C76 C 0.3928(4) 0.2731(4) 0.1169(2) 0.0495(11) Uani 1 1 d . . . . .
H76A H 0.370684 0.296333 0.151522 0.074 Uiso 1 1 calc GR . . . .
H76B H 0.339939 0.272055 0.085230 0.074 Uiso 1 1 calc GR . . . .
H76C H 0.457106 0.318240 0.111906 0.074 Uiso 1 1 calc GR . . . .
N74 N 0.6801(6) 0.0127(5) 0.1176(3) 0.108(3) Uani 1 1 d . . . . .
C77 C 0.6420(4) 0.0031(4) 0.1569(3) 0.0592(13) Uani 1 1 d . . . . .
C78 C 0.5885(5) -0.0101(4) 0.2047(2) 0.0598(13) Uani 1 1 d . . . . .
H78A H 0.514628 -0.020317 0.192632 0.090 Uiso 1 1 calc GR . . . .
H78B H 0.612560 0.049517 0.232116 0.090 Uiso 1 1 calc GR . . . .
H78C H 0.602094 -0.068311 0.221560 0.090 Uiso 1 1 calc GR . . . .


_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
La1 O1 2.503(2) . ?
La1 O3 2.599(2) 2_565 ?
La1 O5 2.572(2) 2_565 ?
La1 O8 2.535(2) . ?
La1 O10 2.470(2) 2_565 ?
La1 O11 2.651(3) . ?
La1 O12 2.651(3) . ?
La1 O13 2.571(3) . ?
La1 O14 2.573(3) . ?
Mn1 O1 1.899(2) . ?
Mn1 O1 1.910(2) 2_565 ?
Mn1 O3 2.179(2) . ?
Mn1 O5 2.259(2) 2_565 ?
Mn1 O7 1.988(2) . ?
Mn1 O9 1.985(2) . ?
Mn2 O1 2.294(2) . ?
Mn2 N1 2.401(3) . ?
Mn2 N2 2.357(3) . ?
Mn2 O3 2.198(2) . ?
Mn2 O4 2.219(3) . ?
Mn2 O5 2.152(2) . ?
Mn2 O6 2.353(3) . ?
N1 C1 1.495(5) . ?
N1 C3 1.484(5) . ?
N1 C5 1.477(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.488(5) . ?
N2 C7 1.486(5) . ?
N2 C9 1.492(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O3 1.418(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.498(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O4 1.431(5) . ?
O4 H4 0.85(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O5 1.426(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O6 1.431(4) . ?
O6 H6 0.90(3) . ?
O7 C11 1.274(4) . ?
O8 C11 1.253(4) . ?
C11 C12 1.542(5) . ?
C12 C13 1.537(6) . ?
C12 C14 1.520(6) . ?
C12 C15 1.528(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O9 C16 1.269(4) . ?
O10 C16 1.257(4) . ?
C16 C17 1.528(4) . ?
C17 C18 1.527(5) . ?
C17 C19 1.541(6) . ?
C17 C20 1.530(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O11 C21 1.281(4) . ?
O12 C21 1.256(4) . ?
C21 C22 1.525(5) . ?
C22 C23 1.518(6) . ?
C22 C24 1.533(6) . ?
C22 C25 1.544(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O13 C26 1.263(5) . ?
O14 C26 1.270(4) . ?
C26 C27 1.535(5) . ?
C27 C28 1.514(6) . ?
C27 C29 1.533(6) . ?
C27 C30 1.529(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
La2 O2 2.494(2) . ?
La2 O15 2.598(2) 2_656 ?
La2 O17 2.558(2) 2_656 ?
La2 O20 2.538(2) . ?
La2 O22 2.475(2) 2_656 ?
La2 O23 2.681(3) . ?
La2 O24 2.613(3) . ?
La2 O25 2.584(3) . ?
La2 O26 2.598(3) . ?
Mn3 O2 1.920(2) 2_656 ?
Mn3 O2 1.889(2) . ?
Mn3 O15 2.177(2) . ?
Mn3 O17 2.249(2) 2_656 ?
Mn3 O19 1.999(3) . ?
Mn3 O21 1.962(2) . ?
Mn4 O2 2.288(2) . ?
Mn4 N3 2.410(3) . ?
Mn4 N4 2.355(3) . ?
Mn4 O15 2.192(2) . ?
Mn4 O16 2.204(3) . ?
Mn4 O17 2.158(2) . ?
Mn4 O18 2.358(3) . ?
N3 C31 1.484(5) . ?
N3 C33 1.487(4) . ?
N3 C35 1.474(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.514(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 N4 1.479(5) . ?
N4 C37 1.480(5) . ?
N4 C39 1.480(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O15 1.421(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O16 1.435(4) . ?
O16 H16 0.90(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O17 1.421(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.515(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O18 1.436(4) . ?
O18 H18 0.90(3) . ?
O19 C41 1.273(4) . ?
O20 C41 1.256(4) . ?
C41 C42 1.542(5) . ?
C42 C43 1.529(6) . ?
C42 C44 1.530(6) . ?
C42 C45 1.527(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O21 C46 1.279(4) . ?
O22 C46 1.261(4) . ?
C46 C47 1.528(4) . ?
C47 C48 1.520(5) . ?
C47 C49 1.531(5) . ?
C47 C50 1.543(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O23 C51 1.282(4) . ?
O24 C51 1.253(4) . ?
C51 C52 1.529(5) . ?
C52 C53 1.525(6) . ?
C52 C54 1.542(6) . ?
C52 C55 1.534(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O25 C56 1.266(4) . ?
O26 C56 1.268(4) . ?
C56 C57 1.534(5) . ?
C57 C58 1.536(6) . ?
C57 C59 1.530(6) . ?
C57 C60 1.515(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N71 C71 1.144(7) . ?
C71 C72 1.452(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N72 C73 1.135(7) . ?
C73 C74 1.431(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N73 C75 1.139(7) . ?
C75 C76 1.448(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N74 C77 1.147(8) . ?
C77 C78 1.447(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O3 68.45(7) . 2_565 ?
O1 La1 O5 70.64(7) . 2_565 ?
O1 La1 O8 83.99(7) . . ?
O1 La1 O11 70.30(7) . . ?
O1 La1 O12 119.26(7) . . ?
O1 La1 O13 150.43(8) . . ?
O1 La1 O14 147.02(8) . . ?
O3 La1 O11 128.98(7) 2_565 . ?
O3 La1 O12 147.31(8) 2_565 . ?
O5 La1 O3 64.06(7) 2_565 2_565 ?
O5 La1 O11 125.88(7) 2_565 . ?
O5 La1 O12 147.96(8) 2_565 . ?
O5 La1 O14 108.39(8) 2_565 . ?
O8 La1 O3 132.85(7) . 2_565 ?
O8 La1 O5 71.11(8) . 2_565 ?
O8 La1 O11 68.91(8) . . ?
O8 La1 O12 79.46(8) . . ?
O8 La1 O13 78.99(8) . . ?
O8 La1 O14 127.86(8) . . ?
O10 La1 O1 78.40(7) 2_565 . ?
O10 La1 O3 72.18(8) 2_565 2_565 ?
O10 La1 O5 133.04(8) 2_565 2_565 ?
O10 La1 O8 139.90(8) 2_565 . ?
O10 La1 O11 71.28(8) 2_565 . ?
O10 La1 O12 78.35(8) 2_565 . ?
O10 La1 O13 129.25(8) 2_565 . ?
O10 La1 O14 79.96(8) 2_565 . ?
O11 La1 O12 49.16(7) . . ?
O13 La1 O3 106.74(9) . 2_565 ?
O13 La1 O5 81.00(8) . 2_565 ?
O13 La1 O11 123.87(9) . . ?
O13 La1 O12 81.22(9) . . ?
O13 La1 O14 50.80(8) . . ?
O14 La1 O3 81.39(8) . 2_565 ?
O14 La1 O11 124.72(8) . . ?
O14 La1 O12 79.82(9) . . ?
O1 Mn1 O1 81.42(10) . 2_565 ?
O1 Mn1 O3 87.97(9) . . ?
O1 Mn1 O3 88.94(9) 2_565 . ?
O1 Mn1 O5 89.34(9) . 2_565 ?
O1 Mn1 O5 88.03(9) 2_565 2_565 ?
O1 Mn1 O7 96.30(10) . . ?
O1 Mn1 O7 177.08(10) 2_565 . ?
O1 Mn1 O9 98.48(10) 2_565 . ?
O1 Mn1 O9 178.59(10) . . ?
O3 Mn1 O5 176.22(9) . 2_565 ?
O7 Mn1 O3 92.81(10) . . ?
O7 Mn1 O5 90.13(9) . 2_565 ?
O9 Mn1 O3 90.62(9) . . ?
O9 Mn1 O5 92.07(9) . 2_565 ?
O9 Mn1 O7 83.84(10) . . ?
O1 Mn2 N1 142.49(9) . . ?
O1 Mn2 N2 142.01(9) . . ?
O1 Mn2 O6 79.27(8) . . ?
N2 Mn2 N1 75.36(10) . . ?
O3 Mn2 O1 78.38(8) . . ?
O3 Mn2 N1 75.69(9) . . ?
O3 Mn2 N2 128.11(9) . . ?
O3 Mn2 O4 103.11(10) . . ?
O3 Mn2 O6 157.63(9) . . ?
O4 Mn2 O1 87.27(10) . . ?
O4 Mn2 N1 72.95(11) . . ?
O4 Mn2 N2 108.19(11) . . ?
O4 Mn2 O6 74.79(10) . . ?
O5 Mn2 O1 81.62(8) . . ?
O5 Mn2 N1 118.30(10) . . ?
O5 Mn2 N2 79.03(10) . . ?
O5 Mn2 O3 78.16(9) . . ?
O5 Mn2 O4 168.34(10) . . ?
O5 Mn2 O6 99.53(9) . . ?
O6 Mn2 N1 123.26(10) . . ?
O6 Mn2 N2 72.17(10) . . ?
Mn1 O1 La1 103.28(9) . . ?
Mn1 O1 La1 104.23(9) 2_565 . ?
Mn1 O1 Mn1 98.57(10) . 2_565 ?
Mn1 O1 Mn2 98.62(9) . . ?
Mn1 O1 Mn2 97.04(9) 2_565 . ?
Mn2 O1 La1 146.56(10) . . ?
C1 N1 Mn2 109.0(2) . . ?
C3 N1 Mn2 107.0(2) . . ?
C3 N1 C1 109.2(3) . . ?
C5 N1 Mn2 108.8(2) . . ?
C5 N1 C1 109.9(3) . . ?
C5 N1 C3 112.8(3) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.2(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.1(3) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 110.2(2) . . ?
C2 N2 C9 108.3(3) . . ?
C7 N2 Mn2 102.5(2) . . ?
C7 N2 C2 113.0(3) . . ?
C7 N2 C9 111.5(3) . . ?
C9 N2 Mn2 111.4(2) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.5(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O3 C4 C3 110.0(3) . . ?
O3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
Mn1 O3 La1 93.86(8) . 2_565 ?
Mn1 O3 Mn2 93.59(8) . . ?
Mn2 O3 La1 107.58(9) . 2_565 ?
C4 O3 La1 122.45(19) . 2_565 ?
C4 O3 Mn1 119.1(2) . . ?
C4 O3 Mn2 115.0(2) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.2(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
O4 C6 C5 106.7(3) . . ?
O4 C6 H6A 110.4 . . ?
O4 C6 H6B 110.4 . . ?
Mn2 O4 H4 114(3) . . ?
C6 O4 Mn2 116.3(2) . . ?
C6 O4 H4 119(3) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.4(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O5 C8 C7 110.3(3) . . ?
O5 C8 H8A 109.6 . . ?
O5 C8 H8B 109.6 . . ?
Mn1 O5 La1 91.68(8) 2_565 2_565 ?
Mn2 O5 La1 110.03(9) . 2_565 ?
Mn2 O5 Mn1 91.48(8) . 2_565 ?
C8 O5 La1 122.94(19) . 2_565 ?
C8 O5 Mn1 122.70(19) . 2_565 ?
C8 O5 Mn2 112.56(19) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
N2 C9 C10 110.0(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O6 C10 C9 105.1(3) . . ?
O6 C10 H10A 110.7 . . ?
O6 C10 H10B 110.7 . . ?
Mn2 O6 H6 115(3) . . ?
C10 O6 Mn2 109.2(2) . . ?
C10 O6 H6 110(3) . . ?
C11 O7 Mn1 131.7(2) . . ?
C11 O8 La1 130.5(2) . . ?
O7 C11 C12 116.4(3) . . ?
O8 C11 O7 125.1(3) . . ?
O8 C11 C12 118.5(3) . . ?
C13 C12 C11 108.3(3) . . ?
C14 C12 C11 108.3(3) . . ?
C14 C12 C13 109.5(4) . . ?
C14 C12 C15 109.8(4) . . ?
C15 C12 C11 111.6(3) . . ?
C15 C12 C13 109.3(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O9 Mn1 129.5(2) . . ?
C16 O10 La1 137.3(2) . 2_565 ?
O9 C16 C17 117.4(3) . . ?
O10 C16 O9 124.7(3) . . ?
O10 C16 C17 117.7(3) . . ?
C16 C17 C19 109.8(3) . . ?
C16 C17 C20 111.8(3) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 C19 109.7(3) . . ?
C18 C17 C20 109.7(3) . . ?
C20 C17 C19 109.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O11 La1 94.7(2) . . ?
C21 O12 La1 95.3(2) . . ?
O11 C21 La1 60.46(18) . . ?
O11 C21 C22 118.1(3) . . ?
O12 C21 La1 60.37(18) . . ?
O12 C21 O11 120.8(3) . . ?
O12 C21 C22 121.0(3) . . ?
C22 C21 La1 177.9(3) . . ?
C21 C22 C24 111.0(3) . . ?
C21 C22 C25 106.8(3) . . ?
C23 C22 C21 111.3(4) . . ?
C23 C22 C24 111.1(4) . . ?
C23 C22 C25 109.4(4) . . ?
C24 C22 C25 107.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O13 La1 94.1(2) . . ?
C26 O14 La1 93.8(2) . . ?
O13 C26 La1 60.61(17) . . ?
O13 C26 O14 121.2(3) . . ?
O13 C26 C27 120.2(3) . . ?
O14 C26 La1 60.73(18) . . ?
O14 C26 C27 118.6(3) . . ?
C27 C26 La1 177.2(3) . . ?
C28 C27 C26 107.8(3) . . ?
C28 C27 C29 108.7(4) . . ?
C28 C27 C30 109.0(4) . . ?
C29 C27 C26 110.3(3) . . ?
C30 C27 C26 110.1(3) . . ?
C30 C27 C29 111.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 La2 O15 68.37(7) . 2_656 ?
O2 La2 O17 70.56(7) . 2_656 ?
O2 La2 O20 84.92(8) . . ?
O2 La2 O23 71.79(7) . . ?
O2 La2 O24 120.91(8) . . ?
O2 La2 O25 145.49(8) . . ?
O2 La2 O26 148.84(8) . . ?
O15 La2 O23 129.98(7) 2_656 . ?
O15 La2 O24 148.10(8) 2_656 . ?
O15 La2 O26 103.14(8) 2_656 . ?
O17 La2 O15 64.42(7) 2_656 2_656 ?
O17 La2 O23 126.68(7) 2_656 . ?
O17 La2 O24 146.35(8) 2_656 . ?
O17 La2 O25 107.84(8) 2_656 . ?
O17 La2 O26 78.73(8) 2_656 . ?
O20 La2 O15 133.67(7) . 2_656 ?
O20 La2 O17 71.35(8) . 2_656 ?
O20 La2 O23 69.00(8) . . ?
O20 La2 O24 78.08(8) . . ?
O20 La2 O25 128.26(8) . . ?
O20 La2 O26 80.40(8) . . ?
O22 La2 O2 77.42(7) 2_656 . ?
O22 La2 O15 72.04(7) 2_656 2_656 ?
O22 La2 O17 132.80(8) 2_656 2_656 ?
O22 La2 O20 139.40(8) 2_656 . ?
O22 La2 O23 70.81(8) 2_656 . ?
O22 La2 O24 80.24(8) 2_656 . ?
O22 La2 O25 80.45(8) 2_656 . ?
O22 La2 O26 130.06(8) 2_656 . ?
O24 La2 O23 49.22(7) . . ?
O25 La2 O15 79.80(8) . 2_656 ?
O25 La2 O23 124.50(8) . . ?
O25 La2 O24 80.34(8) . . ?
O25 La2 O26 50.46(8) . . ?
O26 La2 O23 126.36(8) . . ?
O26 La2 O24 82.70(8) . . ?
O2 Mn3 O2 81.61(10) . 2_656 ?
O2 Mn3 O15 88.40(9) 2_656 . ?
O2 Mn3 O15 88.67(9) . . ?
O2 Mn3 O17 89.24(9) . 2_656 ?
O2 Mn3 O17 88.35(9) 2_656 2_656 ?
O2 Mn3 O19 177.07(10) 2_656 . ?
O2 Mn3 O19 96.31(10) . . ?
O2 Mn3 O21 179.47(11) . . ?
O2 Mn3 O21 97.89(10) 2_656 . ?
O15 Mn3 O17 176.36(9) . 2_656 ?
O19 Mn3 O15 93.62(10) . . ?
O19 Mn3 O17 89.56(9) . 2_656 ?
O21 Mn3 O15 91.14(9) . . ?
O21 Mn3 O17 90.93(9) . 2_656 ?
O21 Mn3 O19 84.20(10) . . ?
O2 Mn4 N3 142.77(9) . . ?
O2 Mn4 N4 141.65(9) . . ?
O2 Mn4 O18 79.06(8) . . ?
N4 Mn4 N3 75.44(10) . . ?
N4 Mn4 O18 72.51(10) . . ?
O15 Mn4 O2 78.94(8) . . ?
O15 Mn4 N3 75.29(9) . . ?
O15 Mn4 N4 127.89(9) . . ?
O15 Mn4 O16 102.29(10) . . ?
O15 Mn4 O18 157.90(9) . . ?
O16 Mn4 O2 86.85(9) . . ?
O16 Mn4 N3 73.11(10) . . ?
O16 Mn4 N4 109.06(11) . . ?
O16 Mn4 O18 74.45(10) . . ?
O17 Mn4 O2 81.87(8) . . ?
O17 Mn4 N3 117.91(10) . . ?
O17 Mn4 N4 78.66(10) . . ?
O17 Mn4 O15 78.35(9) . . ?
O17 Mn4 O16 168.38(10) . . ?
O17 Mn4 O18 100.50(9) . . ?
O18 Mn4 N3 122.83(10) . . ?
Mn3 O2 La2 103.29(9) . . ?
Mn3 O2 La2 104.73(9) 2_656 . ?
Mn3 O2 Mn3 98.39(10) . 2_656 ?
Mn3 O2 Mn4 96.74(9) 2_656 . ?
Mn3 O2 Mn4 98.06(9) . . ?
Mn4 O2 La2 146.89(10) . . ?
C31 N3 Mn4 108.3(2) . . ?
C31 N3 C33 110.1(3) . . ?
C33 N3 Mn4 107.9(2) . . ?
C35 N3 Mn4 107.7(2) . . ?
C35 N3 C31 110.4(3) . . ?
C35 N3 C33 112.4(3) . . ?
N3 C31 H31A 109.1 . . ?
N3 C31 H31B 109.1 . . ?
N3 C31 C32 112.3(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N4 C32 C31 111.9(3) . . ?
N4 C32 H32A 109.2 . . ?
N4 C32 H32B 109.2 . . ?
C32 N4 Mn4 110.4(2) . . ?
C32 N4 C37 112.0(3) . . ?
C32 N4 C39 109.5(3) . . ?
C37 N4 Mn4 103.4(2) . . ?
C39 N4 Mn4 110.6(2) . . ?
C39 N4 C37 110.8(3) . . ?
N3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
N3 C33 C34 113.1(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O15 C34 C33 110.3(3) . . ?
O15 C34 H34A 109.6 . . ?
O15 C34 H34B 109.6 . . ?
Mn3 O15 La2 94.33(8) . 2_656 ?
Mn3 O15 Mn4 92.83(9) . . ?
Mn4 O15 La2 107.28(9) . 2_656 ?
C34 O15 La2 123.87(19) . 2_656 ?
C34 O15 Mn3 117.5(2) . . ?
C34 O15 Mn4 115.14(19) . . ?
N3 C35 H35A 109.0 . . ?
N3 C35 H35B 109.0 . . ?
N3 C35 C36 112.8(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O16 C36 C35 105.4(3) . . ?
O16 C36 H36A 110.7 . . ?
O16 C36 H36B 110.7 . . ?
Mn4 O16 H16 118(3) . . ?
C36 O16 Mn4 118.2(2) . . ?
C36 O16 H16 114(3) . . ?
N4 C37 H37A 109.3 . . ?
N4 C37 H37B 109.3 . . ?
N4 C37 C38 111.6(3) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O17 C38 C37 110.4(3) . . ?
O17 C38 H38A 109.6 . . ?
O17 C38 H38B 109.6 . . ?
Mn3 O17 La2 91.77(8) 2_656 2_656 ?
Mn4 O17 La2 109.79(9) . 2_656 ?
Mn4 O17 Mn3 91.39(9) . 2_656 ?
C38 O17 La2 122.98(19) . 2_656 ?
C38 O17 Mn3 122.33(19) . 2_656 ?
C38 O17 Mn4 113.0(2) . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 C40 110.7(3) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
O18 C40 C39 104.6(3) . . ?
O18 C40 H40A 110.8 . . ?
O18 C40 H40B 110.8 . . ?
Mn4 O18 H18 104(3) . . ?
C40 O18 Mn4 108.7(2) . . ?
C40 O18 H18 114(3) . . ?
C41 O19 Mn3 132.5(2) . . ?
C41 O20 La2 129.7(2) . . ?
O19 C41 C42 116.8(3) . . ?
O20 C41 O19 124.8(3) . . ?
O20 C41 C42 118.5(3) . . ?
C43 C42 C41 111.0(3) . . ?
C43 C42 C44 109.3(4) . . ?
C44 C42 C41 109.0(3) . . ?
C45 C42 C41 108.1(3) . . ?
C45 C42 C43 110.1(4) . . ?
C45 C42 C44 109.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O21 Mn3 129.3(2) . . ?
C46 O22 La2 137.3(2) . 2_656 ?
O21 C46 C47 116.6(3) . . ?
O22 C46 O21 124.8(3) . . ?
O22 C46 C47 118.3(3) . . ?
C46 C47 C49 109.6(3) . . ?
C46 C47 C50 104.9(3) . . ?
C48 C47 C46 111.6(3) . . ?
C48 C47 C49 110.1(3) . . ?
C48 C47 C50 109.4(3) . . ?
C49 C47 C50 111.2(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O23 La2 92.9(2) . . ?
C51 O24 La2 96.9(2) . . ?
O23 C51 La2 62.10(17) . . ?
O23 C51 C52 118.2(3) . . ?
O24 C51 La2 58.87(17) . . ?
O24 C51 O23 121.0(3) . . ?
O24 C51 C52 120.9(3) . . ?
C52 C51 La2 179.3(3) . . ?
C51 C52 C54 108.6(3) . . ?
C51 C52 C55 107.9(3) . . ?
C53 C52 C51 111.1(3) . . ?
C53 C52 C54 108.9(4) . . ?
C53 C52 C55 111.0(4) . . ?
C55 C52 C54 109.3(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O25 La2 94.5(2) . . ?
C56 O26 La2 93.8(2) . . ?
O25 C56 La2 60.34(18) . . ?
O25 C56 O26 121.3(3) . . ?
O25 C56 C57 119.6(3) . . ?
O26 C56 La2 60.97(18) . . ?
O26 C56 C57 119.1(3) . . ?
C57 C56 La2 177.6(3) . . ?
C56 C57 C58 109.4(3) . . ?
C59 C57 C56 107.4(4) . . ?
C59 C57 C58 108.5(4) . . ?
C60 C57 C56 111.2(3) . . ?
C60 C57 C58 110.0(4) . . ?
C60 C57 C59 110.2(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N71 C71 C72 178.7(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N72 C73 C74 179.6(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C75 C76 179.2(6) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N74 C77 C78 176.9(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O11 0.85(3) 1.92(4) 2.684(4) 148(5) . yes
O6 H6 O11 0.90(3) 1.93(4) 2.745(4) 149(4) . yes
O16 H16 O23 0.90(3) 1.98(4) 2.735(4) 140(4) . yes
O18 H18 O23 0.90(3) 1.88(3) 2.757(4) 165(4) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6-mn4eu2
_database_code_depnum_ccdc_archive 'CCDC 1560614'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Eu2 Mn4 N6 O28'
_chemical_formula_sum            'C50 H98 Eu2 Mn4 N6 O28'
_chemical_formula_weight         1755.02
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.7086(7)
_cell_length_b                   19.2548(11)
_cell_length_c                   14.1524(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.764(1)
_cell_angle_gamma                90
_cell_volume                     3459.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 1.05 (Bruker AXS Inc., 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.109
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7234
_reflns_number_total             8495
_reflns_special_details          
;
 The crystal was twinned by a 3.4 degree rotation about
 reciprocal axis -0.357 1.000 -0.216 and real axis -0.849  1.000 -0.441.
 The data were integrated andm corrected for absorption taking this 
 into account.
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8495
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.6042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.791(3)
 0.209(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-H3
 0.92 with sigma of 0.04
 O5-H5
 0.92 with sigma of 0.04
 C1-C2
 1.52 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C8, C7, N2, C9, C10, C2, C1, N1, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C18A(0.56) H18A(0.56) H18B(0.56) H18C(0.56) C19A(0.56) H19A(0.56)
 H19B(0.56) H19C(0.56) C20A(0.56) H20A(0.56) H20B(0.56) H20C(0.56) C18B(0.44)
 H18D(0.44) H18E(0.44) H18F(0.44) C19B(0.44) H19D(0.44) H19E(0.44) H19F(0.44)
 C20B(0.44) H20D(0.44) H20E(0.44) H20F(0.44)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.31398(2) 0.42002(2) 0.41107(2) 0.02073(8) Uani 1 1 d . . . . .
Mn1 Mn 0.57154(6) 0.45810(4) 0.44740(5) 0.02129(16) Uani 1 1 d . . . . .
Mn2 Mn 0.48803(7) 0.39519(4) 0.63649(5) 0.02836(19) Uani 1 1 d . . . . .
O1 O 0.4424(2) 0.50763(15) 0.4268(2) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.4947(5) 0.2713(2) 0.6391(3) 0.0492(14) Uani 1 1 d . U . . .
C1 C 0.4110(9) 0.2466(4) 0.7011(5) 0.091(3) Uani 1 1 d D U . . .
H1A H 0.349657 0.232485 0.659675 0.109 Uiso 1 1 calc R . . A .
H1B H 0.437533 0.204228 0.733992 0.109 Uiso 1 1 calc R . . A .
C2 C 0.3738(9) 0.2930(4) 0.7712(8) 0.115(4) Uani 1 1 d D U . B 1
H2A H 0.301947 0.277839 0.785743 0.138 Uiso 1 1 calc R . . B 1
H2B H 0.418944 0.286317 0.829446 0.138 Uiso 1 1 calc R . . B 1
N2 N 0.3693(5) 0.3652(3) 0.7525(3) 0.0489(13) Uani 1 1 d . U . . .
C3 C 0.4709(5) 0.2490(3) 0.5406(4) 0.0390(14) Uani 1 1 d . . . . .
H3A H 0.393576 0.245261 0.529453 0.047 Uiso 1 1 calc R . . . .
H3B H 0.501503 0.202359 0.531125 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5139(4) 0.2988(2) 0.4692(4) 0.0315(12) Uani 1 1 d . . . . .
H4A H 0.591884 0.298773 0.474997 0.038 Uiso 1 1 calc R . . . .
H4B H 0.492021 0.283669 0.404388 0.038 Uiso 1 1 calc R . . . .
O2 O 0.4753(3) 0.36765(15) 0.4854(2) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.6036(7) 0.2505(3) 0.6705(6) 0.090(3) Uani 1 1 d . U . C 1
H5A H 0.598233 0.213958 0.719246 0.108 Uiso 1 1 calc R . . C 1
H5B H 0.636745 0.228960 0.615761 0.108 Uiso 1 1 calc R . . C 1
C6 C 0.6723(6) 0.3020(3) 0.7073(6) 0.070(2) Uani 1 1 d . U . . .
H6A H 0.663550 0.305604 0.776244 0.084 Uiso 1 1 calc R . . C .
H6B H 0.745654 0.286961 0.698134 0.084 Uiso 1 1 calc R . . C .
O3 O 0.6582(4) 0.3658(2) 0.6683(4) 0.0679(16) Uani 1 1 d D . . . .
H3 H 0.700(5) 0.396(3) 0.695(5) 0.081 Uiso 1 1 d DR . . . .
C7 C 0.2622(6) 0.3816(4) 0.7064(5) 0.070(2) Uani 1 1 d . U . . .
H7A H 0.239251 0.342152 0.665587 0.084 Uiso 1 1 calc R . . . .
H7B H 0.210679 0.386667 0.756260 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2615(5) 0.4448(3) 0.6495(4) 0.0384(13) Uani 1 1 d . U . . .
H8A H 0.192553 0.449152 0.614423 0.046 Uiso 1 1 calc R . . . .
H8B H 0.270108 0.485537 0.691960 0.046 Uiso 1 1 calc R . . . .
O4 O 0.3436(3) 0.44517(17) 0.5838(2) 0.0254(7) Uani 1 1 d . . . . .
C9 C 0.3866(8) 0.4040(6) 0.8402(5) 0.109(4) Uani 1 1 d . U . . .
H9A H 0.366717 0.374168 0.893446 0.131 Uiso 1 1 calc R . . . .
H9B H 0.339204 0.444783 0.838416 0.131 Uiso 1 1 calc R . . . .
C10 C 0.4956(6) 0.4282(3) 0.8590(4) 0.0520(17) Uani 1 1 d . U . . .
H10A H 0.497823 0.464095 0.909242 0.062 Uiso 1 1 calc R . . D .
H10B H 0.541283 0.389062 0.880243 0.062 Uiso 1 1 calc R . . D .
O5 O 0.5303(4) 0.4561(3) 0.7745(3) 0.0579(13) Uani 1 1 d D . . E 1
H5 H 0.597(3) 0.471(3) 0.779(5) 0.069 Uiso 1 1 d DR . . F 1
O6 O 0.5832(3) 0.42201(18) 0.3179(3) 0.0345(9) Uani 1 1 d . . . . .
O7 O 0.4189(3) 0.38628(17) 0.2843(2) 0.0295(8) Uani 1 1 d . . . . .
C11 C 0.5132(4) 0.3914(3) 0.2656(3) 0.0287(11) Uani 1 1 d . . . . .
C12 C 0.5512(5) 0.3550(3) 0.1773(4) 0.0363(13) Uani 1 1 d . . . . .
C13 C 0.5651(6) 0.2780(3) 0.2040(5) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.498170 0.259338 0.224411 0.094 Uiso 1 1 calc R . . . .
H13B H 0.587183 0.251861 0.148837 0.094 Uiso 1 1 calc R . . . .
H13C H 0.618965 0.273583 0.255573 0.094 Uiso 1 1 calc R . . . .
C14 C 0.6549(6) 0.3839(4) 0.1456(5) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.708521 0.380066 0.197463 0.105 Uiso 1 1 calc R . . . .
H14B H 0.677339 0.357527 0.090926 0.105 Uiso 1 1 calc R . . . .
H14C H 0.645694 0.432852 0.128008 0.105 Uiso 1 1 calc R . . . .
C15 C 0.4660(6) 0.3604(3) 0.0976(4) 0.0534(18) Uani 1 1 d . . . . .
H15A H 0.399693 0.341558 0.119251 0.080 Uiso 1 1 calc R . . . .
H15B H 0.456027 0.409245 0.079820 0.080 Uiso 1 1 calc R . . . .
H15C H 0.487672 0.333920 0.042738 0.080 Uiso 1 1 calc R . . . .
O8 O 0.1731(3) 0.41460(18) 0.2831(3) 0.0369(9) Uani 1 1 d . . . . .
O9 O 0.2773(3) 0.50471(18) 0.2696(2) 0.0344(9) Uani 1 1 d . . . . .
C16 C 0.1977(5) 0.4687(3) 0.2406(4) 0.0348(13) Uani 1 1 d . . . . .
C17 C 0.1352(5) 0.4910(3) 0.1500(4) 0.0461(16) Uani 1 1 d . . . . .
C18A C 0.0145(12) 0.4792(8) 0.1674(11) 0.060(4) Uiso 0.56 1 d . . P G 1
H18A H 0.003147 0.430709 0.185311 0.090 Uiso 0.56 1 calc R . P G 1
H18B H -0.006862 0.509806 0.218427 0.090 Uiso 0.56 1 calc R . P G 1
H18C H -0.027625 0.489780 0.109373 0.090 Uiso 0.56 1 calc R . P G 1
C19A C 0.1589(13) 0.5635(8) 0.1225(11) 0.064(4) Uiso 0.56 1 d . . P G 1
H19A H 0.117559 0.575470 0.064582 0.096 Uiso 0.56 1 calc R . P G 1
H19B H 0.140817 0.595083 0.173476 0.096 Uiso 0.56 1 calc R . P G 1
H19C H 0.234170 0.567689 0.111286 0.096 Uiso 0.56 1 calc R . P G 1
C20A C 0.1681(12) 0.4415(7) 0.0708(10) 0.057(4) Uiso 0.56 1 d . . P G 1
H20A H 0.152586 0.393519 0.088429 0.085 Uiso 0.56 1 calc R . P G 1
H20B H 0.128721 0.453206 0.011671 0.085 Uiso 0.56 1 calc R . P G 1
H20C H 0.243719 0.446456 0.062076 0.085 Uiso 0.56 1 calc R . P G 1
C18B C 0.0291(15) 0.4578(9) 0.1438(12) 0.053(5) Uiso 0.44 1 d . . P G 2
H18D H 0.036995 0.407226 0.146001 0.079 Uiso 0.44 1 calc R . P G 2
H18E H -0.011510 0.473224 0.197109 0.079 Uiso 0.44 1 calc R . P G 2
H18F H -0.008009 0.471227 0.084259 0.079 Uiso 0.44 1 calc R . P G 2
C19B C 0.1244(15) 0.5701(8) 0.1466(13) 0.050(4) Uiso 0.44 1 d . . P G 2
H19D H 0.194552 0.591308 0.150728 0.076 Uiso 0.44 1 calc R . P G 2
H19E H 0.087602 0.583812 0.087099 0.076 Uiso 0.44 1 calc R . P G 2
H19F H 0.084101 0.585810 0.199949 0.076 Uiso 0.44 1 calc R . P G 2
C20B C 0.2003(17) 0.4645(10) 0.0666(15) 0.071(6) Uiso 0.44 1 d . . P G 2
H20D H 0.270139 0.486168 0.070225 0.107 Uiso 0.44 1 calc R . P G 2
H20E H 0.207841 0.413951 0.070822 0.107 Uiso 0.44 1 calc R . P G 2
H20F H 0.163739 0.476771 0.006324 0.107 Uiso 0.44 1 calc R . P G 2
O10 O 0.8032(3) 0.48895(17) 0.5479(2) 0.0309(8) Uani 1 1 d . . . . .
O11 O 0.7042(3) 0.40862(17) 0.4714(3) 0.0348(9) Uani 1 1 d . . . . .
C21 C 0.7910(4) 0.4307(3) 0.5094(4) 0.0290(11) Uani 1 1 d . . . . .
C22 C 0.8855(4) 0.3831(3) 0.5013(4) 0.0332(12) Uani 1 1 d . . . . .
C23 C 0.9588(6) 0.3907(4) 0.5889(5) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.980322 0.439319 0.596038 0.100 Uiso 1 1 calc R . . . .
H23B H 0.922015 0.376009 0.644821 0.100 Uiso 1 1 calc R . . . .
H23C H 1.021244 0.361548 0.582197 0.100 Uiso 1 1 calc R . . . .
C24 C 0.8522(6) 0.3077(3) 0.4903(6) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.816344 0.292909 0.546647 0.106 Uiso 1 1 calc R . . . .
H24B H 0.804189 0.302939 0.434400 0.106 Uiso 1 1 calc R . . . .
H24C H 0.914591 0.278723 0.482719 0.106 Uiso 1 1 calc R . . . .
C25 C 0.9410(6) 0.4054(4) 0.4136(5) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.962795 0.454015 0.420095 0.110 Uiso 1 1 calc R . . . .
H25B H 1.003164 0.376127 0.406147 0.110 Uiso 1 1 calc R . . . .
H25C H 0.892762 0.400343 0.357827 0.110 Uiso 1 1 calc R . . . .
N3 N 0.2030(4) 0.2871(2) 0.4368(3) 0.0333(10) Uani 1 1 d . . . . .
O12 O 0.1900(3) 0.3394(2) 0.4891(3) 0.0415(10) Uani 1 1 d . . . . .
O13 O 0.2749(3) 0.29107(18) 0.3796(3) 0.0377(9) Uani 1 1 d . . . . .
O14 O 0.1464(4) 0.2353(2) 0.4431(3) 0.0610(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.350(3) . ?
Eu1 O2 2.473(3) . ?
Eu1 O4 2.502(3) . ?
Eu1 O7 2.377(3) . ?
Eu1 O8 2.486(3) . ?
Eu1 O9 2.607(3) . ?
Eu1 O10 2.390(3) 3_666 ?
Eu1 O12 2.506(4) . ?
Eu1 O13 2.567(3) . ?
Mn1 O1 1.908(3) . ?
Mn1 O1 1.915(3) 3_666 ?
Mn1 O2 2.210(3) . ?
Mn1 O4 2.207(3) 3_666 ?
Mn1 O6 1.972(3) . ?
Mn1 O11 1.952(4) . ?
Mn2 O1 2.272(3) 3_666 ?
Mn2 N1 2.387(4) . ?
Mn2 N2 2.354(5) . ?
Mn2 O2 2.202(3) . ?
Mn2 O3 2.260(5) . ?
Mn2 O4 2.173(3) . ?
Mn2 O5 2.319(4) . ?
N1 C1 1.488(9) . ?
N1 C3 1.477(7) . ?
N1 C5 1.488(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.433(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.417(9) . ?
N2 C7 1.515(9) . ?
N2 C9 1.455(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.435(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.405(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O3 1.355(7) . ?
O3 H3 0.86(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.459(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.431(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.473(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.402(7) . ?
O5 H5 0.90(4) . ?
O6 C11 1.274(6) . ?
O7 C11 1.244(6) . ?
C11 C12 1.530(7) . ?
C12 C13 1.539(8) . ?
C12 C14 1.518(9) . ?
C12 C15 1.529(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.249(6) . ?
O9 C16 1.278(6) . ?
C16 C17 1.538(7) . ?
C17 C18A 1.582(16) . ?
C17 C19A 1.482(16) . ?
C17 C20A 1.544(15) . ?
C17 C18B 1.491(19) . ?
C17 C19B 1.529(17) . ?
C17 C20B 1.56(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O10 C21 1.252(6) . ?
O11 C21 1.277(6) . ?
C21 C22 1.521(7) . ?
C22 C23 1.521(8) . ?
C22 C24 1.516(8) . ?
C22 C25 1.520(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.266(5) . ?
N3 O13 1.252(6) . ?
N3 O14 1.237(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 72.23(10) . . ?
O1 Eu1 O4 72.40(10) . . ?
O1 Eu1 O7 81.67(11) . . ?
O1 Eu1 O8 124.84(11) . . ?
O1 Eu1 O9 73.82(10) . . ?
O1 Eu1 O10 83.62(11) . 3_666 ?
O1 Eu1 O12 148.36(11) . . ?
O1 Eu1 O13 146.95(12) . . ?
O2 Eu1 O4 65.23(11) . . ?
O2 Eu1 O8 147.72(11) . . ?
O2 Eu1 O9 134.07(12) . . ?
O2 Eu1 O12 94.93(12) . . ?
O2 Eu1 O13 80.13(11) . . ?
O4 Eu1 O9 129.95(11) . . ?
O4 Eu1 O12 75.96(11) . . ?
O4 Eu1 O13 112.05(11) . . ?
O7 Eu1 O2 74.09(11) . . ?
O7 Eu1 O4 136.61(12) . . ?
O7 Eu1 O8 81.33(13) . . ?
O7 Eu1 O9 71.17(12) . . ?
O7 Eu1 O10 139.71(12) . 3_666 ?
O7 Eu1 O12 123.44(12) . . ?
O7 Eu1 O13 73.47(12) . . ?
O8 Eu1 O4 142.06(13) . . ?
O8 Eu1 O9 51.02(11) . . ?
O8 Eu1 O12 81.32(13) . . ?
O8 Eu1 O13 72.94(12) . . ?
O10 Eu1 O2 135.17(11) 3_666 . ?
O10 Eu1 O4 71.75(11) 3_666 . ?
O10 Eu1 O8 76.85(12) 3_666 . ?
O10 Eu1 O9 68.74(12) 3_666 . ?
O10 Eu1 O12 86.24(13) 3_666 . ?
O10 Eu1 O13 129.35(12) 3_666 . ?
O12 Eu1 O9 129.27(13) . . ?
O12 Eu1 O13 49.99(12) . . ?
O13 Eu1 O9 116.48(12) . . ?
O1 Mn1 O1 81.52(13) . 3_666 ?
O1 Mn1 O2 87.08(13) . . ?
O1 Mn1 O2 88.17(13) 3_666 . ?
O1 Mn1 O4 87.88(12) 3_666 3_666 ?
O1 Mn1 O4 88.43(13) . 3_666 ?
O1 Mn1 O6 178.89(15) 3_666 . ?
O1 Mn1 O6 97.84(15) . . ?
O1 Mn1 O11 97.13(15) 3_666 . ?
O1 Mn1 O11 178.60(15) . . ?
O4 Mn1 O2 174.42(13) 3_666 . ?
O6 Mn1 O2 90.89(14) . . ?
O6 Mn1 O4 93.01(14) . 3_666 ?
O11 Mn1 O2 93.24(14) . . ?
O11 Mn1 O4 91.18(14) . 3_666 ?
O11 Mn1 O6 83.52(16) . . ?
O1 Mn2 N1 144.61(17) 3_666 . ?
O1 Mn2 N2 138.68(16) 3_666 . ?
O1 Mn2 O5 80.60(13) 3_666 . ?
N2 Mn2 N1 76.56(19) . . ?
O2 Mn2 Eu1 37.54(9) . . ?
O2 Mn2 O1 80.06(11) . 3_666 ?
O2 Mn2 N1 77.03(14) . . ?
O2 Mn2 N2 126.79(16) . . ?
O2 Mn2 O3 99.09(17) . . ?
O2 Mn2 O5 160.58(14) . . ?
O3 Mn2 O1 84.16(15) . 3_666 ?
O3 Mn2 N1 73.36(18) . . ?
O3 Mn2 N2 116.0(2) . . ?
O3 Mn2 O5 77.21(19) . . ?
O4 Mn2 O1 80.67(12) . 3_666 ?
O4 Mn2 N1 118.47(17) . . ?
O4 Mn2 N2 77.82(16) . . ?
O4 Mn2 O2 75.62(12) . . ?
O4 Mn2 O3 164.58(16) . . ?
O4 Mn2 O5 102.87(17) . . ?
O5 Mn2 N1 119.05(17) . . ?
O5 Mn2 N2 70.52(17) . . ?
Mn1 O1 Eu1 104.12(13) . . ?
Mn1 O1 Eu1 103.89(13) 3_666 . ?
Mn1 O1 Mn1 98.49(13) . 3_666 ?
Mn1 O1 Mn2 97.12(13) . 3_666 ?
Mn1 O1 Mn2 97.93(13) 3_666 3_666 ?
Mn2 O1 Eu1 146.67(14) 3_666 . ?
C1 N1 Mn2 107.7(4) . . ?
C3 N1 Mn2 105.7(3) . . ?
C3 N1 C1 110.1(5) . . ?
C3 N1 C5 110.4(6) . . ?
C5 N1 Mn2 107.8(4) . . ?
C5 N1 C1 114.8(6) . . ?
N1 C1 H1A 107.7 . . ?
N1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 N1 118.5(6) . . ?
C2 C1 H1A 107.7 . . ?
C2 C1 H1B 107.7 . . ?
C1 C2 H2A 107.4 . . ?
C1 C2 H2B 107.4 . . ?
H2A C2 H2B 106.9 . . ?
N2 C2 C1 119.7(7) . . ?
N2 C2 H2A 107.4 . . ?
N2 C2 H2B 107.4 . . ?
C2 N2 Mn2 110.4(5) . . ?
C2 N2 C7 108.2(7) . . ?
C2 N2 C9 110.0(7) . . ?
C7 N2 Mn2 104.0(4) . . ?
C9 N2 Mn2 113.2(4) . . ?
C9 N2 C7 110.9(7) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.4(4) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 110.0(4) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Eu1 91.86(11) . . ?
Mn2 O2 Eu1 109.60(13) . . ?
Mn2 O2 Mn1 91.76(12) . . ?
C4 O2 Eu1 126.3(3) . . ?
C4 O2 Mn1 119.4(3) . . ?
C4 O2 Mn2 111.6(3) . . ?
N1 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 N1 118.3(6) . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O3 C6 C5 114.9(6) . . ?
O3 C6 H6A 108.5 . . ?
O3 C6 H6B 108.5 . . ?
Mn2 O3 H3 119(5) . . ?
C6 O3 Mn2 114.5(5) . . ?
C6 O3 H3 112(5) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 N2 113.1(6) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O4 C8 C7 112.2(5) . . ?
O4 C8 H8A 109.2 . . ?
O4 C8 H8B 109.2 . . ?
Mn1 O4 Eu1 91.16(11) 3_666 . ?
Mn2 O4 Eu1 109.55(13) . . ?
Mn2 O4 Mn1 91.70(13) . 3_666 ?
C8 O4 Eu1 123.7(3) . . ?
C8 O4 Mn1 120.8(3) . 3_666 ?
C8 O4 Mn2 113.9(3) . . ?
N2 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
N2 C9 C10 114.8(7) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O5 C10 C9 107.4(6) . . ?
O5 C10 H10A 110.2 . . ?
O5 C10 H10B 110.2 . . ?
Mn2 O5 H5 114(5) . . ?
C10 O5 Mn2 117.1(4) . . ?
C10 O5 H5 113(5) . . ?
C11 O6 Mn1 128.4(3) . . ?
C11 O7 Eu1 136.1(3) . . ?
O6 C11 C12 116.6(5) . . ?
O7 C11 O6 124.4(5) . . ?
O7 C11 C12 118.9(5) . . ?
C11 C12 C13 106.2(5) . . ?
C14 C12 C11 112.7(5) . . ?
C14 C12 C13 109.5(6) . . ?
C14 C12 C15 110.5(5) . . ?
C15 C12 C11 109.3(5) . . ?
C15 C12 C13 108.4(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Eu1 97.3(3) . . ?
C16 O9 Eu1 90.9(3) . . ?
O8 C16 Eu1 57.6(3) . . ?
O8 C16 O9 120.7(5) . . ?
O8 C16 C17 120.3(5) . . ?
O9 C16 Eu1 63.1(3) . . ?
O9 C16 C17 119.0(5) . . ?
C17 C16 Eu1 177.6(4) . . ?
C16 C17 C18A 107.1(7) . . ?
C16 C17 C20A 106.6(7) . . ?
C16 C17 C20B 105.6(9) . . ?
C19A C17 C16 112.3(8) . . ?
C19A C17 C18A 112.8(9) . . ?
C19A C17 C20A 109.0(9) . . ?
C20A C17 C18A 108.8(9) . . ?
C18B C17 C16 111.0(8) . . ?
C18B C17 C19B 110.2(11) . . ?
C18B C17 C20B 109.1(11) . . ?
C19B C17 C16 110.3(8) . . ?
C19B C17 C20B 110.7(11) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Eu1 134.1(3) . 3_666 ?
C21 O11 Mn1 129.2(3) . . ?
O10 C21 O11 124.6(5) . . ?
O10 C21 C22 119.4(5) . . ?
O11 C21 C22 115.9(4) . . ?
C23 C22 C21 109.6(5) . . ?
C24 C22 C21 111.6(5) . . ?
C24 C22 C23 109.4(5) . . ?
C24 C22 C25 108.9(6) . . ?
C25 C22 C21 106.9(5) . . ?
C25 C22 C23 110.4(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Eu1 57.3(2) . . ?
O13 N3 Eu1 60.0(2) . . ?
O13 N3 O12 116.8(4) . . ?
O14 N3 Eu1 172.6(4) . . ?
O14 N3 O12 120.5(5) . . ?
O14 N3 O13 122.8(5) . . ?
N3 O12 Eu1 97.6(3) . . ?
N3 O13 Eu1 95.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O9 0.86(4) 1.99(5) 2.756(5) 147(7) 3_666 yes
O5 H5 O9 0.90(4) 1.83(5) 2.662(6) 153(6) 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.791(3)
2 0.209(3)

####################################################################### 
# 
# 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_19-mn4nd2
_database_code_depnum_ccdc_archive 'CCDC 1560627'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60.6 H117.8 Mn4 N4 Nd2 O26, 2(C2 H3 N), C7 H8, H2 O'
_chemical_formula_sum            'C71 H132 Mn4 N6 Nd2 O27'
_chemical_formula_weight         2010.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1777(17)
_cell_length_b                   14.5314(9)
_cell_length_c                   21.9879(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.649(1)
_cell_angle_gamma                90
_cell_volume                     8674.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0347 before and 0.0260 after correction.
The Ratio of minimum to maximum transmission is 0.8398.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8395
_reflns_number_total             9762
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+8.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C46-C47
 1.5 with sigma of 0.02
 O3A-H3A = O3B-H3B = O5B-H5B = O5A-H5A
 0.88 with sigma of 0.04
 H5A-O12 = H5B-O12
 1.89 with sigma of 0.04
 C12-C13A \\sim C12-C14A \\sim C12-C15A \\sim C12-C13B \\sim C12-C14B \\sim
C12-C15B \\sim C12-C13C ~
 C12-C14C \\sim C12-C15C
 with sigma of 0.02
 C13A-C14A \\sim C14A-C15A \\sim C15A-C13A \\sim C13B-C14B \\sim C14B-C15B
\\sim C15B-C13B \\sim C13C-
 C14C \\sim C14C-C15C \\sim C15C-C13C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32A \\sim C32B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C12 \\sim C13A \\sim C14A \\sim C15A \\sim C13B \\sim C14B \\sim C15B \\sim
C13C \\sim C14C \\sim C15C: within 2A with sigma of 0.006 and sigma for
terminal atoms of 0.012
4. Rigid body (RIGU) restrains
 C26, C27A, C28A, C29A, C30A, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21, C22B, C23, C24B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22A, C23, C24A, C25A}
{C26, C27B, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27A, C28A, C29A, C30A}
{N31B, C31B, C32B} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31A, C31A, C32A}
6. Others
 Fixed Sof: N1A(0.55) C1A(0.55) H1AA(0.55) H1AB(0.55) C2A(0.55) H2AA(0.55)
 H2AB(0.55) N2A(0.55) N1B(0.45) C1B(0.45) H1BA(0.45) H1BB(0.45) C2B(0.45)
 H2BA(0.45) H2BB(0.45) N2B(0.45) H3AA(0.55) H3AB(0.55) H3BC(0.45) H3BD(0.45)
 C5A(0.55) H5AA(0.55) H5AB(0.55) C6A(0.55) H6AA(0.55) H6AB(0.55) O3A(0.55)
 H3A(0.55) C5B(0.45) H5BA(0.45) H5BB(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45)
 O3B(0.45) H3B(0.45) H7AA(0.55) H7AB(0.55) H7BC(0.45) H7BD(0.45) C9A(0.55)
 H9AA(0.55) H9AB(0.55) C10A(0.55) H10A(0.55) H10B(0.55) O5A(0.55) H5A(0.55)
 C9B(0.45) H9BA(0.45) H9BB(0.45) C10B(0.45) H10C(0.45) H10D(0.45) O5B(0.45)
 H5B(0.45) C13A(0.47) H13A(0.47) H13B(0.47) H13C(0.47) C14A(0.47) H14A(0.47)
 H14B(0.47) H14C(0.47) C15A(0.47) H15A(0.47) H15B(0.47) H15C(0.47) C13B(0.22)
 H13D(0.22) H13E(0.22) H13F(0.22) C14B(0.22) H14D(0.22) H14E(0.22) H14F(0.22)
 C15B(0.22) H15D(0.22) H15E(0.22) H15F(0.22) C13C(0.41) H13G(0.41) H13H(0.41)
 H13I(0.41) C14C(0.41) H14G(0.41) H14H(0.41) H14I(0.41) C15C(0.41) H15G(0.41)
 H15H(0.41) H15I(0.41) C22A(0.45) H23A(0.45) H23B(0.45) H23C(0.45) H23D(0.55)
 H23E(0.55) H23F(0.55) C24A(0.45) H24A(0.45) H24B(0.45) H24C(0.45) C25A(0.45)
 H25A(0.45) H25B(0.45) H25C(0.45) C22B(0.55) C24B(0.55) H24D(0.55) H24E(0.55)
 H24F(0.55) C25B(0.55) H25D(0.55) H25E(0.55) H25F(0.55) C27A(0.5) C28A(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C27B(0.5) C28B(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30B(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5) N31A(0.55) C31A(0.55) C32A(0.55) H32A(0.55)
 H32B(0.55) H32C(0.55) N31B(0.45) C31B(0.45) C32B(0.45) H32D(0.45) H32E(0.45)
 H32F(0.45) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) H45(0.5) C46(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 O51B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
  C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
7.b Me refined with riding coordinates:
 C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C13B(H13D,
 H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C24B(H24D,H24E,H24F), C25B(H25D,
 H25E,H25F), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F)
7.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
7.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
7.e Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Nd1 Nd 0.17967(2) 0.26341(2) 0.60668(2) 0.01630(5) Uani 1 1 d . . . . .
Mn1 Mn 0.25465(2) 0.34902(3) 0.49920(2) 0.01515(9) Uani 1 1 d . . . . .
Mn2 Mn 0.18084(2) 0.25898(3) 0.40095(2) 0.02440(10) Uani 1 1 d . . . . .
O1 O 0.20461(6) 0.25745(11) 0.50194(8) 0.0146(4) Uani 1 1 d . . . . .
N1A N 0.1589(2) 0.3769(4) 0.3269(2) 0.0235(10) Uani 0.55 1 d . . P A 1
C1A C 0.1321(2) 0.3326(4) 0.2756(3) 0.0323(13) Uani 0.55 1 d . . P A 1
H1AA H 0.132563 0.373463 0.239611 0.039 Uiso 0.55 1 calc R . P A 1
H1AB H 0.097312 0.323755 0.285836 0.039 Uiso 0.55 1 calc R . P A 1
C2A C 0.1544(5) 0.2396(6) 0.2599(6) 0.034(3) Uani 0.55 1 d . . P A 1
H2AA H 0.133838 0.210343 0.226935 0.041 Uiso 0.55 1 calc R . P A 1
H2AB H 0.187716 0.249291 0.244650 0.041 Uiso 0.55 1 calc R . P A 1
N2A N 0.1578(2) 0.1772(4) 0.3134(3) 0.0220(13) Uani 0.55 1 d . . P A 1
N1B N 0.1690(2) 0.3387(4) 0.3082(3) 0.0204(12) Uani 0.45 1 d . . P A 2
C1B C 0.1593(6) 0.2755(6) 0.2560(7) 0.027(3) Uani 0.45 1 d . . P A 2
H1BA H 0.191123 0.256137 0.239961 0.033 Uiso 0.45 1 calc R . P A 2
H1BB H 0.140668 0.308997 0.223216 0.033 Uiso 0.45 1 calc R . P A 2
C2B C 0.1305(3) 0.1906(5) 0.2730(3) 0.0239(14) Uani 0.45 1 d . . P A 2
H2BA H 0.096278 0.209087 0.280839 0.029 Uiso 0.45 1 calc R . P A 2
H2BB H 0.129043 0.147785 0.237922 0.029 Uiso 0.45 1 calc R . P A 2
N2B N 0.1511(3) 0.1422(5) 0.3261(4) 0.0205(16) Uani 0.45 1 d . . P A 2
C3 C 0.21044(12) 0.4058(3) 0.30621(15) 0.0402(9) Uani 1 1 d . . . . .
H3AA H 0.225422 0.355740 0.282767 0.048 Uiso 0.55 1 calc R . P A 1
H3AB H 0.208007 0.461602 0.280409 0.048 Uiso 0.55 1 calc R . P A 1
H3BC H 0.196636 0.465123 0.291277 0.048 Uiso 0.45 1 calc R . P A 2
H3BD H 0.233137 0.383749 0.275421 0.048 Uiso 0.45 1 calc R . P A 2
C4 C 0.24094(10) 0.42499(19) 0.36456(13) 0.0237(6) Uani 1 1 d . . . . .
H4A H 0.273578 0.449427 0.354481 0.028 Uiso 1 1 calc R . . . .
H4B H 0.224236 0.471972 0.388859 0.028 Uiso 1 1 calc R . . . .
O2 O 0.24717(7) 0.34252(12) 0.39933(8) 0.0197(4) Uani 1 1 d . . . . .
C5A C 0.1275(2) 0.4495(4) 0.3512(3) 0.0255(13) Uani 0.55 1 d . . P A 1
H5AA H 0.106650 0.476380 0.317540 0.031 Uiso 0.55 1 calc R . P A 1
H5AB H 0.148457 0.499082 0.369128 0.031 Uiso 0.55 1 calc R . P A 1
C6A C 0.0953(2) 0.4118(4) 0.3986(3) 0.0277(12) Uani 0.55 1 d . . P A 1
H6AA H 0.074295 0.460799 0.414940 0.033 Uiso 0.55 1 calc R . P A 1
H6AB H 0.073819 0.362210 0.381490 0.033 Uiso 0.55 1 calc R . P A 1
O3A O 0.12848(15) 0.3766(3) 0.4451(2) 0.0233(8) Uani 0.55 1 d D . P A 1
H3A H 0.1119(19) 0.356(4) 0.477(2) 0.028 Uiso 0.55 1 d DR . P B 1
C5B C 0.1241(3) 0.3953(4) 0.3149(3) 0.0218(13) Uani 0.45 1 d . . P A 2
H5BA H 0.094844 0.358242 0.302308 0.026 Uiso 0.45 1 calc R . P A 2
H5BB H 0.125333 0.448816 0.287097 0.026 Uiso 0.45 1 calc R . P A 2
C6B C 0.1183(3) 0.4294(6) 0.3782(4) 0.0255(16) Uani 0.45 1 d . . P A 2
H6BA H 0.145038 0.472990 0.390183 0.031 Uiso 0.45 1 calc R . P A 2
H6BB H 0.086249 0.460818 0.381512 0.031 Uiso 0.45 1 calc R . P A 2
O3B O 0.1209(2) 0.3487(4) 0.4157(2) 0.0291(12) Uani 0.45 1 d D . P A 2
H3B H 0.102(3) 0.341(6) 0.444(3) 0.035 Uiso 0.45 1 d DR . P C 2
C7 C 0.19716(11) 0.1008(2) 0.30834(14) 0.0324(7) Uani 1 1 d . . . . .
H7AA H 0.180746 0.044925 0.291512 0.039 Uiso 0.55 1 calc R . P A 1
H7AB H 0.221278 0.121096 0.278720 0.039 Uiso 0.55 1 calc R . P A 1
H7BC H 0.216366 0.145242 0.284888 0.039 Uiso 0.45 1 calc R . P A 2
H7BD H 0.190556 0.045582 0.282890 0.039 Uiso 0.45 1 calc R . P A 2
C8 C 0.22513(11) 0.07483(19) 0.36715(13) 0.0260(6) Uani 1 1 d . . . . .
H8A H 0.204334 0.034724 0.391753 0.031 Uiso 1 1 calc R . . . .
H8B H 0.255213 0.040141 0.357810 0.031 Uiso 1 1 calc R . . . .
O4 O 0.23836(7) 0.15531(13) 0.40091(8) 0.0203(4) Uani 1 1 d . . . . .
C9A C 0.1102(2) 0.1330(5) 0.3221(3) 0.0364(14) Uani 0.55 1 d . . P A 1
H9AA H 0.109012 0.074080 0.299461 0.044 Uiso 0.55 1 calc R . P A 1
H9AB H 0.083746 0.172938 0.304436 0.044 Uiso 0.55 1 calc R . P A 1
C10A C 0.1001(3) 0.1142(5) 0.3871(3) 0.0325(17) Uani 0.55 1 d . . P A 1
H10A H 0.064871 0.098915 0.390679 0.039 Uiso 0.55 1 calc R . P A 1
H10B H 0.119941 0.060926 0.401992 0.039 Uiso 0.55 1 calc R . P A 1
O5A O 0.1121(2) 0.1918(4) 0.4226(2) 0.0303(11) Uani 0.55 1 d D . P A 1
H5A H 0.114(3) 0.196(5) 0.4632(17) 0.036 Uiso 0.55 1 d DR . P D 1
C9B C 0.1130(2) 0.0825(5) 0.3511(3) 0.0183(12) Uani 0.45 1 d . . P A 2
H9BA H 0.128899 0.029813 0.372813 0.022 Uiso 0.45 1 calc R . P A 2
H9BB H 0.091397 0.057943 0.317478 0.022 Uiso 0.45 1 calc R . P A 2
C10B C 0.0817(3) 0.1385(7) 0.3960(5) 0.031(2) Uani 0.45 1 d . . P A 2
H10C H 0.067713 0.194804 0.376561 0.037 Uiso 0.45 1 calc R . P A 2
H10D H 0.054757 0.100919 0.411821 0.037 Uiso 0.45 1 calc R . P A 2
O5B O 0.1189(2) 0.1605(4) 0.4435(3) 0.0182(11) Uani 0.45 1 d D . P A 2
H5B H 0.101(2) 0.189(5) 0.467(3) 0.022 Uiso 0.45 1 d DR . P E 2
O6 O 0.21148(8) 0.45773(13) 0.50376(10) 0.0321(5) Uani 1 1 d . . . . .
O7 O 0.16358(7) 0.42459(13) 0.58018(9) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.18136(10) 0.47935(18) 0.54381(12) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.16753(11) 0.58143(19) 0.54674(13) 0.0298(7) Uani 1 1 d D U . . .
C13A C 0.2168(3) 0.6412(6) 0.5367(4) 0.0368(19) Uiso 0.47 1 d D U P F 1
H13A H 0.231147 0.622480 0.498514 0.055 Uiso 0.47 1 calc R . P F 1
H13B H 0.208325 0.706682 0.534715 0.055 Uiso 0.47 1 calc R . P F 1
H13C H 0.240665 0.630453 0.570692 0.055 Uiso 0.47 1 calc R . P F 1
C14A C 0.1344(3) 0.6073(5) 0.4896(3) 0.0304(14) Uiso 0.47 1 d D U P F 1
H14A H 0.150105 0.586504 0.452829 0.046 Uiso 0.47 1 calc R . P F 1
H14B H 0.102197 0.577479 0.492078 0.046 Uiso 0.47 1 calc R . P F 1
H14C H 0.130000 0.674214 0.488027 0.046 Uiso 0.47 1 calc R . P F 1
C15A C 0.1465(3) 0.6104(7) 0.6042(3) 0.056(2) Uiso 0.47 1 d D U P F 1
H15A H 0.138714 0.676185 0.602238 0.084 Uiso 0.47 1 calc R . P F 1
H15B H 0.116331 0.575322 0.610453 0.084 Uiso 0.47 1 calc R . P F 1
H15C H 0.170388 0.598855 0.638048 0.084 Uiso 0.47 1 calc R . P F 1
C13B C 0.1569(6) 0.6193(11) 0.4834(5) 0.041(3) Uiso 0.22 1 d D U P F 2
H13D H 0.133163 0.579297 0.461295 0.062 Uiso 0.22 1 calc R . P F 2
H13E H 0.143147 0.681404 0.486190 0.062 Uiso 0.22 1 calc R . P F 2
H13F H 0.187518 0.621694 0.461546 0.062 Uiso 0.22 1 calc R . P F 2
C14B C 0.1142(4) 0.5809(10) 0.5792(6) 0.037(3) Uiso 0.22 1 d D U P F 2
H14D H 0.090154 0.546041 0.553854 0.055 Uiso 0.22 1 calc R . P F 2
H14E H 0.118091 0.551949 0.619421 0.055 Uiso 0.22 1 calc R . P F 2
H14F H 0.102595 0.644231 0.583726 0.055 Uiso 0.22 1 calc R . P F 2
C15B C 0.2025(5) 0.6338(10) 0.5856(6) 0.041(3) Uiso 0.22 1 d D U P F 2
H15D H 0.206725 0.603519 0.625337 0.062 Uiso 0.22 1 calc R . P F 2
H15E H 0.234336 0.636598 0.566440 0.062 Uiso 0.22 1 calc R . P F 2
H15F H 0.189965 0.696308 0.591085 0.062 Uiso 0.22 1 calc R . P F 2
C13C C 0.2090(3) 0.6424(8) 0.5201(5) 0.050(3) Uiso 0.41 1 d D U P F 3
H13G H 0.240215 0.630992 0.542950 0.075 Uiso 0.41 1 calc R . P F 3
H13H H 0.212510 0.626918 0.477181 0.075 Uiso 0.41 1 calc R . P F 3
H13I H 0.200140 0.707541 0.523644 0.075 Uiso 0.41 1 calc R . P F 3
C14C C 0.1194(3) 0.5939(7) 0.5154(4) 0.054(2) Uiso 0.41 1 d D U P F 3
H14G H 0.109983 0.658940 0.516899 0.081 Uiso 0.41 1 calc R . P F 3
H14H H 0.121077 0.574448 0.472904 0.081 Uiso 0.41 1 calc R . P F 3
H14I H 0.094818 0.556674 0.535499 0.081 Uiso 0.41 1 calc R . P F 3
C15C C 0.1665(3) 0.6081(6) 0.6157(3) 0.040(2) Uiso 0.41 1 d D U P F 3
H15G H 0.199322 0.598886 0.635201 0.060 Uiso 0.41 1 calc R . P F 3
H15H H 0.157002 0.672818 0.619385 0.060 Uiso 0.41 1 calc R . P F 3
H15I H 0.142637 0.569211 0.635718 0.060 Uiso 0.41 1 calc R . P F 3
O8 O 0.30816(8) 0.44158(13) 0.49445(9) 0.0288(5) Uani 1 1 d . . . . .
O9 O 0.35222(7) 0.38950(13) 0.41893(9) 0.0238(4) Uani 1 1 d . . . . .
C16 C 0.34204(10) 0.44912(17) 0.45670(12) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.37147(10) 0.53919(18) 0.45742(14) 0.0248(6) Uani 1 1 d . . . . .
C18 C 0.35968(12) 0.6003(2) 0.51074(15) 0.0345(7) Uani 1 1 d . . . . .
H18A H 0.379243 0.656818 0.509402 0.052 Uiso 1 1 calc R . . . .
H18B H 0.324561 0.615806 0.508332 0.052 Uiso 1 1 calc R . . . .
H18C H 0.367629 0.567611 0.548937 0.052 Uiso 1 1 calc R . . . .
C19 C 0.42682(11) 0.5164(2) 0.46044(17) 0.0394(8) Uani 1 1 d . . . . .
H19A H 0.434429 0.476938 0.425979 0.059 Uiso 1 1 calc R . . . .
H19B H 0.445875 0.573514 0.458632 0.059 Uiso 1 1 calc R . . . .
H19C H 0.435409 0.484241 0.498647 0.059 Uiso 1 1 calc R . . . .
C20 C 0.35708(14) 0.5891(2) 0.39754(15) 0.0406(8) Uani 1 1 d . . . . .
H20A H 0.364680 0.549740 0.363020 0.061 Uiso 1 1 calc R . . . .
H20B H 0.321728 0.602690 0.396067 0.061 Uiso 1 1 calc R . . . .
H20C H 0.375674 0.646714 0.395361 0.061 Uiso 1 1 calc R . . . .
O10 O 0.18984(8) 0.33369(13) 0.71103(9) 0.0273(4) Uani 1 1 d . . . . .
O11 O 0.17812(8) 0.18414(14) 0.70811(9) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.18223(10) 0.25832(19) 0.73743(13) 0.0229(6) Uani 1 1 d D . . . .
C22A C 0.1727(4) 0.2716(8) 0.8057(5) 0.028(3) Uani 0.45 1 d D . P G 1
C23 C 0.21920(13) 0.3143(2) 0.83654(13) 0.0397(8) Uani 1 1 d D . . . .
H23A H 0.247464 0.273910 0.830652 0.060 Uiso 0.45 1 calc R . P G 1
H23B H 0.225314 0.374615 0.818436 0.060 Uiso 0.45 1 calc R . P G 1
H23C H 0.214467 0.321599 0.880188 0.060 Uiso 0.45 1 calc R . P G 1
H23D H 0.213292 0.376724 0.820996 0.060 Uiso 0.55 1 calc R . P G 2
H23E H 0.216533 0.313916 0.880833 0.060 Uiso 0.55 1 calc R . P G 2
H23F H 0.252286 0.294280 0.826482 0.060 Uiso 0.55 1 calc R . P G 2
C24A C 0.1251(4) 0.3236(7) 0.8097(4) 0.037(2) Uani 0.45 1 d D . P G 1
H24A H 0.128600 0.384884 0.791785 0.055 Uiso 0.45 1 calc R . P G 1
H24B H 0.098692 0.290073 0.787333 0.055 Uiso 0.45 1 calc R . P G 1
H24C H 0.116967 0.329669 0.852435 0.055 Uiso 0.45 1 calc R . P G 1
C25A C 0.1672(4) 0.1757(7) 0.8337(5) 0.042(3) Uani 0.45 1 d D . P G 1
H25A H 0.198156 0.141814 0.831131 0.063 Uiso 0.45 1 calc R . P G 1
H25B H 0.159020 0.181874 0.876449 0.063 Uiso 0.45 1 calc R . P G 1
H25C H 0.140745 0.142277 0.811348 0.063 Uiso 0.45 1 calc R . P G 1
C22B C 0.1806(4) 0.2481(6) 0.8071(4) 0.024(2) Uani 0.55 1 d D . P G 2
C24B C 0.1306(3) 0.2843(6) 0.8246(3) 0.0378(18) Uani 0.55 1 d D . P G 2
H24D H 0.126705 0.348083 0.810736 0.057 Uiso 0.55 1 calc R . P G 2
H24E H 0.104483 0.246258 0.805476 0.057 Uiso 0.55 1 calc R . P G 2
H24F H 0.128536 0.281917 0.868979 0.057 Uiso 0.55 1 calc R . P G 2
C25B C 0.1869(3) 0.1492(5) 0.8285(4) 0.0306(17) Uani 0.55 1 d D . P G 2
H25D H 0.219034 0.126104 0.817165 0.046 Uiso 0.55 1 calc R . P G 2
H25E H 0.184805 0.146701 0.872880 0.046 Uiso 0.55 1 calc R . P G 2
H25F H 0.160753 0.111041 0.809377 0.046 Uiso 0.55 1 calc R . P G 2
O12 O 0.10039(7) 0.27650(16) 0.53398(9) 0.0327(5) Uani 1 1 d D . . . .
O13 O 0.08989(8) 0.28275(17) 0.63260(10) 0.0360(5) Uani 1 1 d . . . . .
C26 C 0.07287(12) 0.2866(3) 0.57884(16) 0.0414(8) Uani 1 1 d D U . . .
C27A C 0.0155(2) 0.2810(5) 0.5678(3) 0.0300(16) Uani 0.5 1 d D U P H 1
C28A C 0.0008(3) 0.3763(5) 0.5910(5) 0.058(2) Uani 0.5 1 d D U P H 1
H28A H 0.009675 0.381259 0.634543 0.088 Uiso 0.5 1 calc R . P H 1
H28B H 0.018134 0.423959 0.568755 0.088 Uiso 0.5 1 calc R . P H 1
H28C H -0.034834 0.384673 0.584333 0.088 Uiso 0.5 1 calc R . P H 1
C29A C 0.0031(5) 0.2677(12) 0.5009(5) 0.081(5) Uani 0.5 1 d D U P H 1
H29A H 0.020030 0.314510 0.477542 0.122 Uiso 0.5 1 calc R . P H 1
H29B H 0.013768 0.206346 0.488478 0.122 Uiso 0.5 1 calc R . P H 1
H29C H -0.032558 0.273530 0.493183 0.122 Uiso 0.5 1 calc R . P H 1
C30A C -0.0109(2) 0.2081(5) 0.6038(4) 0.052(2) Uani 0.5 1 d D U P H 1
H30A H -0.002883 0.216491 0.647353 0.078 Uiso 0.5 1 calc R . P H 1
H30B H -0.046500 0.214035 0.595928 0.078 Uiso 0.5 1 calc R . P H 1
H30C H -0.000174 0.146851 0.591223 0.078 Uiso 0.5 1 calc R . P H 1
C27B C 0.0200(3) 0.3261(5) 0.5637(4) 0.0343(17) Uani 0.5 1 d D U P H 2
C28B C -0.0070(3) 0.3398(7) 0.6226(4) 0.058(2) Uani 0.5 1 d D U P H 2
H28D H 0.009732 0.387459 0.647330 0.087 Uiso 0.5 1 calc R . P H 2
H28E H -0.041040 0.358809 0.612665 0.087 Uiso 0.5 1 calc R . P H 2
H28F H -0.007028 0.281884 0.645417 0.087 Uiso 0.5 1 calc R . P H 2
C29B C -0.0048(4) 0.2523(8) 0.5236(6) 0.068(4) Uani 0.5 1 d D U P H 2
H29D H -0.004431 0.193568 0.545521 0.102 Uiso 0.5 1 calc R . P H 2
H29E H -0.038967 0.270293 0.513418 0.102 Uiso 0.5 1 calc R . P H 2
H29F H 0.012984 0.245645 0.486097 0.102 Uiso 0.5 1 calc R . P H 2
C30B C 0.0186(3) 0.4161(5) 0.5278(4) 0.0509(19) Uani 0.5 1 d D U P H 2
H30D H 0.034313 0.464940 0.552590 0.076 Uiso 0.5 1 calc R . P H 2
H30E H 0.036202 0.408324 0.490314 0.076 Uiso 0.5 1 calc R . P H 2
H30F H -0.015749 0.432972 0.517635 0.076 Uiso 0.5 1 calc R . P H 2
N31A N 0.0083(3) -0.0303(5) 0.6832(3) 0.077(2) Uani 0.55 1 d D . P I 1
C31A C 0.0390(3) 0.0193(5) 0.6957(3) 0.0449(16) Uani 0.55 1 d D . P I 1
C32A C 0.0790(3) 0.0827(6) 0.7129(5) 0.044(2) Uani 0.55 1 d D U P I 1
H32A H 0.110685 0.051921 0.708315 0.066 Uiso 0.55 1 calc GR . P I 1
H32B H 0.076190 0.101566 0.755404 0.066 Uiso 0.55 1 calc GR . P I 1
H32C H 0.076914 0.137051 0.686550 0.066 Uiso 0.55 1 calc GR . P I 1
N31B N -0.0236(3) 0.0598(7) 0.6536(4) 0.076(3) Uani 0.45 1 d D . P J 2
C31B C 0.0127(3) 0.0830(7) 0.6764(4) 0.053(2) Uani 0.45 1 d D . P J 2
C32B C 0.0598(4) 0.1123(8) 0.7064(6) 0.047(3) Uani 0.45 1 d D U P J 2
H32D H 0.064224 0.081741 0.745955 0.071 Uiso 0.45 1 calc GR . P J 2
H32E H 0.059501 0.179176 0.712267 0.071 Uiso 0.45 1 calc GR . P J 2
H32F H 0.086978 0.095598 0.680741 0.071 Uiso 0.45 1 calc GR . P J 2
C41 C -0.0029(5) 0.2513(4) 0.2684(4) 0.076(4) Uani 0.5 1 d . U P K -1
H41 H -0.002792 0.186202 0.272143 0.091 Uiso 0.5 1 calc R . P K -1
C42 C -0.0181(4) 0.3056(7) 0.3162(3) 0.074(3) Uani 0.5 1 d G U P K -1
H42 H -0.028245 0.277481 0.352536 0.089 Uiso 0.5 1 calc R . P K -1
C43 C -0.0183(7) 0.4009(7) 0.3107(6) 0.074(4) Uani 0.5 1 d G U P K -1
H43 H -0.028622 0.437915 0.343377 0.088 Uiso 0.5 1 calc R . P K -1
C44 C -0.0034(9) 0.4419(4) 0.2575(8) 0.074(4) Uani 0.5 1 d G U P K -1
H44 H -0.003546 0.507071 0.253825 0.089 Uiso 0.5 1 calc R . P K -1
C45 C 0.0117(6) 0.3877(8) 0.2098(5) 0.079(3) Uani 0.5 1 d G U P K -1
H45 H 0.021907 0.415793 0.173432 0.094 Uiso 0.5 1 calc R . P K -1
C46 C 0.0120(4) 0.2924(7) 0.2152(3) 0.079(3) Uani 0.5 1 d DG U P K -1
C47 C 0.0261(4) 0.2406(10) 0.1617(6) 0.133(6) Uani 0.5 1 d D U P K -1
H47A H -0.002418 0.234312 0.133126 0.199 Uiso 0.5 1 calc GR . P K -1
H47B H 0.037807 0.179385 0.174318 0.199 Uiso 0.5 1 calc GR . P K -1
H47C H 0.052510 0.273374 0.141851 0.199 Uiso 0.5 1 calc GR . P K -1
O51B O 0.1006(3) 0.4441(5) 0.7110(3) 0.085(2) Uani 0.5 1 d . . P L 2


_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
Nd1 O1 2.4321(18) . ?
Nd1 O2 2.5230(18) 7_556 ?
Nd1 O4 2.5340(18) 7_556 ?
Nd1 O7 2.4481(19) . ?
Nd1 O9 2.4414(19) 7_556 ?
Nd1 O10 2.5151(19) . ?
Nd1 O11 2.5122(19) . ?
Nd1 O12 2.630(2) . ?
Nd1 O13 2.547(2) . ?
Mn1 O1 1.9033(17) 7_556 ?
Mn1 O1 1.9058(17) . ?
Mn1 O2 2.1978(18) . ?
Mn1 O4 2.1968(18) 7_556 ?
Mn1 O6 1.9731(19) . ?
Mn1 O8 1.9870(19) . ?
Mn2 O1 2.2839(18) . ?
Mn2 N1A 2.419(5) . ?
Mn2 N2A 2.324(7) . ?
Mn2 N1B 2.355(6) . ?
Mn2 N2B 2.473(8) . ?
Mn2 O2 2.1750(18) . ?
Mn2 O3A 2.453(4) . ?
Mn2 O3B 2.123(5) . ?
Mn2 O4 2.1710(19) . ?
Mn2 O5A 2.181(5) . ?
Mn2 O5B 2.429(6) . ?
N1A C1A 1.462(7) . ?
N1A C3 1.551(6) . ?
N1A C5A 1.473(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.528(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.485(11) . ?
N2A C7 1.548(7) . ?
N2A C9A 1.466(8) . ?
N1B C1B 1.483(14) . ?
N1B C3 1.493(7) . ?
N1B C5B 1.484(8) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.518(12) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.455(10) . ?
N2B C7 1.458(9) . ?
N2B C9B 1.476(9) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.427(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.497(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.426(7) . ?
O3A H3A 0.89(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.492(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.435(10) . ?
O3B H3B 0.83(4) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.517(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.422(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.493(10) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A O5A 1.401(9) . ?
O5A H5A 0.89(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.562(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B O5B 1.457(12) . ?
O5B H5B 0.84(3) . ?
O6 C11 1.269(3) . ?
O7 C11 1.242(3) . ?
C11 C12 1.532(4) . ?
C12 C13A 1.619(7) . ?
C12 C14A 1.557(6) . ?
C12 C15A 1.471(7) . ?
C12 C13B 1.514(10) . ?
C12 C14B 1.645(9) . ?
C12 C15B 1.462(10) . ?
C12 C13C 1.568(8) . ?
C12 C14C 1.461(8) . ?
C12 C15C 1.567(7) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
O8 C16 1.273(3) . ?
O9 C16 1.240(3) . ?
C16 C17 1.534(4) . ?
C17 C18 1.516(4) . ?
C17 C19 1.539(4) . ?
C17 C20 1.538(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.261(3) . ?
O11 C21 1.258(3) . ?
C21 C22A 1.547(11) . ?
C21 C22B 1.541(9) . ?
C22A C23 1.537(11) . ?
C22A C24A 1.505(12) . ?
C22A C25A 1.533(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 C22B 1.544(9) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22B C24B 1.523(10) . ?
C22B C25B 1.519(10) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O12 C26 1.274(4) . ?
O13 C26 1.251(4) . ?
C26 C27A 1.568(7) . ?
C26 C27B 1.569(8) . ?
C27A C28A 1.535(9) . ?
C27A C29A 1.507(11) . ?
C27A C30A 1.521(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C28B 1.530(10) . ?
C27B C29B 1.525(10) . ?
C27B C30B 1.527(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N31A C31A 1.127(8) . ?
C31A C32A 1.462(9) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
N31B C31B 1.138(10) . ?
C31B C32B 1.474(11) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.464(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 70.96(6) . 7_556 ?
O1 Nd1 O4 70.72(6) . 7_556 ?
O1 Nd1 O7 82.13(6) . . ?
O1 Nd1 O9 81.99(6) . 7_556 ?
O1 Nd1 O10 148.72(6) . . ?
O1 Nd1 O11 147.26(6) . . ?
O1 Nd1 O12 71.54(6) . . ?
O1 Nd1 O13 121.85(6) . . ?
O2 Nd1 O4 65.38(6) 7_556 7_556 ?
O2 Nd1 O12 129.63(6) 7_556 . ?
O2 Nd1 O13 147.64(7) 7_556 . ?
O4 Nd1 O12 128.64(7) 7_556 . ?
O4 Nd1 O13 144.86(7) 7_556 . ?
O7 Nd1 O2 134.73(6) . 7_556 ?
O7 Nd1 O4 71.71(6) . 7_556 ?
O7 Nd1 O10 80.77(6) . . ?
O7 Nd1 O11 129.79(6) . . ?
O7 Nd1 O12 69.75(7) . . ?
O7 Nd1 O13 77.60(7) . . ?
O9 Nd1 O2 72.83(6) 7_556 7_556 ?
O9 Nd1 O4 135.46(6) 7_556 7_556 ?
O9 Nd1 O7 139.31(7) 7_556 . ?
O9 Nd1 O10 127.08(6) 7_556 . ?
O9 Nd1 O11 76.54(6) 7_556 . ?
O9 Nd1 O12 69.72(7) 7_556 . ?
O9 Nd1 O13 79.54(7) 7_556 . ?
O10 Nd1 O2 104.00(6) . 7_556 ?
O10 Nd1 O4 79.10(6) . 7_556 ?
O10 Nd1 O12 125.29(6) . . ?
O10 Nd1 O13 79.46(7) . . ?
O11 Nd1 O2 79.18(6) . 7_556 ?
O11 Nd1 O4 108.84(6) . 7_556 ?
O11 Nd1 O10 51.83(6) . . ?
O11 Nd1 O12 121.74(7) . . ?
O11 Nd1 O13 78.26(7) . . ?
O13 Nd1 O12 50.32(6) . . ?
O1 Mn1 O1 81.33(8) 7_556 . ?
O1 Mn1 O2 88.80(7) 7_556 . ?
O1 Mn1 O2 88.19(7) . . ?
O1 Mn1 O4 88.69(7) . 7_556 ?
O1 Mn1 O4 88.07(7) 7_556 7_556 ?
O1 Mn1 O6 97.49(8) . . ?
O1 Mn1 O6 177.58(8) 7_556 . ?
O1 Mn1 O8 97.01(8) 7_556 . ?
O1 Mn1 O8 177.98(8) . . ?
O4 Mn1 O2 175.88(7) 7_556 . ?
O6 Mn1 O2 93.29(8) . . ?
O6 Mn1 O4 89.79(8) . 7_556 ?
O6 Mn1 O8 84.21(9) . . ?
O8 Mn1 O2 90.62(8) . . ?
O8 Mn1 O4 92.42(8) . 7_556 ?
O1 Mn2 N1A 135.33(14) . . ?
O1 Mn2 N2A 148.63(16) . . ?
O1 Mn2 N1B 150.26(16) . . ?
O1 Mn2 N2B 135.15(17) . . ?
O1 Mn2 O3A 76.42(11) . . ?
O1 Mn2 O5B 77.84(14) . . ?
N1A Mn2 O3A 69.09(17) . . ?
N2A Mn2 N1A 75.9(2) . . ?
N2A Mn2 O3A 123.07(19) . . ?
N1B Mn2 N2B 74.6(2) . . ?
N1B Mn2 O5B 123.64(19) . . ?
O2 Mn2 O1 79.86(6) . . ?
O2 Mn2 N1A 76.86(13) . . ?
O2 Mn2 N2A 117.60(16) . . ?
O2 Mn2 N1B 77.98(15) . . ?
O2 Mn2 N2B 128.14(19) . . ?
O2 Mn2 O3A 96.54(11) . . ?
O2 Mn2 O5A 166.60(15) . . ?
O2 Mn2 O5B 157.58(14) . . ?
O3B Mn2 O1 92.38(16) . . ?
O3B Mn2 N1B 75.8(2) . . ?
O3B Mn2 N2B 107.1(3) . . ?
O3B Mn2 O2 107.60(18) . . ?
O3B Mn2 O4 169.63(15) . . ?
O3B Mn2 O5B 75.7(2) . . ?
O4 Mn2 O1 79.77(6) . . ?
O4 Mn2 N1A 130.27(15) . . ?
O4 Mn2 N2A 79.09(17) . . ?
O4 Mn2 N1B 114.25(16) . . ?
O4 Mn2 N2B 74.7(2) . . ?
O4 Mn2 O2 77.87(7) . . ?
O4 Mn2 O3A 156.16(11) . . ?
O4 Mn2 O5A 108.29(16) . . ?
O4 Mn2 O5B 95.91(14) . . ?
O5A Mn2 O1 89.42(14) . . ?
O5A Mn2 N1A 106.07(19) . . ?
O5A Mn2 N2A 75.6(2) . . ?
O5A Mn2 O3A 72.95(18) . . ?
O5B Mn2 N2B 69.0(2) . . ?
Mn1 O1 Nd1 103.63(7) . . ?
Mn1 O1 Nd1 103.24(7) 7_556 . ?
Mn1 O1 Mn1 98.67(8) 7_556 . ?
Mn1 O1 Mn2 97.68(7) 7_556 . ?
Mn1 O1 Mn2 97.62(7) . . ?
Mn2 O1 Nd1 147.31(8) . . ?
C1A N1A Mn2 107.8(4) . . ?
C1A N1A C3 108.5(4) . . ?
C1A N1A C5A 108.6(5) . . ?
C3 N1A Mn2 101.0(3) . . ?
C5A N1A Mn2 113.1(4) . . ?
C5A N1A C3 117.3(5) . . ?
N1A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
N1A C1A C2A 112.0(7) . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
N2A C2A C1A 111.9(9) . . ?
N2A C2A H2AA 109.2 . . ?
N2A C2A H2AB 109.2 . . ?
C2A N2A Mn2 110.4(5) . . ?
C2A N2A C7 113.6(7) . . ?
C7 N2A Mn2 105.4(3) . . ?
C9A N2A Mn2 108.7(4) . . ?
C9A N2A C2A 110.4(7) . . ?
C9A N2A C7 108.2(5) . . ?
C1B N1B Mn2 112.2(5) . . ?
C1B N1B C3 119.3(8) . . ?
C1B N1B C5B 107.7(7) . . ?
C3 N1B Mn2 105.9(3) . . ?
C5B N1B Mn2 105.5(4) . . ?
C5B N1B C3 105.4(5) . . ?
N1B C1B H1BA 109.0 . . ?
N1B C1B H1BB 109.0 . . ?
N1B C1B C2B 112.9(11) . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
C1B C2B H2BA 108.8 . . ?
C1B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
N2B C2B C1B 114.0(8) . . ?
N2B C2B H2BA 108.8 . . ?
N2B C2B H2BB 108.8 . . ?
C2B N2B Mn2 107.7(5) . . ?
C2B N2B C7 106.7(6) . . ?
C2B N2B C9B 109.4(7) . . ?
C7 N2B Mn2 101.8(4) . . ?
C7 N2B C9B 118.9(6) . . ?
C9B N2B Mn2 111.7(5) . . ?
N1A C3 H3AA 110.6 . . ?
N1A C3 H3AB 110.6 . . ?
N1B C3 H3BC 107.7 . . ?
N1B C3 H3BD 107.7 . . ?
N1B C3 C4 118.6(3) . . ?
H3AA C3 H3AB 108.8 . . ?
H3BC C3 H3BD 107.1 . . ?
C4 C3 N1A 105.5(3) . . ?
C4 C3 H3AA 110.6 . . ?
C4 C3 H3AB 110.6 . . ?
C4 C3 H3BC 107.7 . . ?
C4 C3 H3BD 107.7 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.1(2) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Nd1 92.40(6) . 7_556 ?
Mn2 O2 Nd1 108.43(7) . 7_556 ?
Mn2 O2 Mn1 92.65(7) . . ?
C4 O2 Nd1 123.94(15) . 7_556 ?
C4 O2 Mn1 120.15(16) . . ?
C4 O2 Mn2 113.55(15) . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
N1A C5A C6A 110.9(5) . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C5A C6A H6AA 110.7 . . ?
C5A C6A H6AB 110.7 . . ?
H6AA C6A H6AB 108.8 . . ?
O3A C6A C5A 105.1(5) . . ?
O3A C6A H6AA 110.7 . . ?
O3A C6A H6AB 110.7 . . ?
Mn2 O3A H3A 113(4) . . ?
C6A O3A Mn2 109.0(4) . . ?
C6A O3A H3A 110(4) . . ?
N1B C5B H5BA 108.9 . . ?
N1B C5B H5BB 108.9 . . ?
N1B C5B C6B 113.5(6) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C5B C6B H6BA 110.7 . . ?
C5B C6B H6BB 110.7 . . ?
H6BA C6B H6BB 108.8 . . ?
O3B C6B C5B 105.2(6) . . ?
O3B C6B H6BA 110.7 . . ?
O3B C6B H6BB 110.7 . . ?
Mn2 O3B H3B 123(6) . . ?
C6B O3B Mn2 115.5(4) . . ?
C6B O3B H3B 121(6) . . ?
N2A C7 H7AA 108.3 . . ?
N2A C7 H7AB 108.3 . . ?
N2B C7 H7BC 110.5 . . ?
N2B C7 H7BD 110.5 . . ?
N2B C7 C8 106.0(4) . . ?
H7AA C7 H7AB 107.4 . . ?
H7BC C7 H7BD 108.7 . . ?
C8 C7 N2A 116.0(3) . . ?
C8 C7 H7AA 108.3 . . ?
C8 C7 H7AB 108.3 . . ?
C8 C7 H7BC 110.5 . . ?
C8 C7 H7BD 110.5 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.2(2) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Nd1 92.50(6) 7_556 7_556 ?
Mn2 O4 Nd1 108.18(7) . 7_556 ?
Mn2 O4 Mn1 92.78(7) . 7_556 ?
C8 O4 Nd1 123.41(16) . 7_556 ?
C8 O4 Mn1 120.41(16) . 7_556 ?
C8 O4 Mn2 113.97(16) . . ?
N2A C9A H9AA 108.7 . . ?
N2A C9A H9AB 108.7 . . ?
N2A C9A C10A 114.1(6) . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A H9AA 108.7 . . ?
C10A C9A H9AB 108.7 . . ?
C9A C10A H10A 109.7 . . ?
C9A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
O5A C10A C9A 109.8(6) . . ?
O5A C10A H10A 109.7 . . ?
O5A C10A H10B 109.7 . . ?
Mn2 O5A H5A 100(5) . . ?
C10A O5A Mn2 114.7(5) . . ?
C10A O5A H5A 127(5) . . ?
N2B C9B H9BA 109.7 . . ?
N2B C9B H9BB 109.7 . . ?
N2B C9B C10B 109.9(7) . . ?
H9BA C9B H9BB 108.2 . . ?
C10B C9B H9BA 109.7 . . ?
C10B C9B H9BB 109.7 . . ?
C9B C10B H10C 111.6 . . ?
C9B C10B H10D 111.6 . . ?
H10C C10B H10D 109.4 . . ?
O5B C10B C9B 100.8(6) . . ?
O5B C10B H10C 111.6 . . ?
O5B C10B H10D 111.6 . . ?
Mn2 O5B H5B 113(5) . . ?
C10B O5B Mn2 108.8(5) . . ?
C10B O5B H5B 98(4) . . ?
C11 O6 Mn1 129.61(18) . . ?
C11 O7 Nd1 134.10(17) . . ?
O6 C11 C12 115.9(2) . . ?
O7 C11 O6 124.8(2) . . ?
O7 C11 C12 119.3(2) . . ?
C11 C12 C13A 107.9(4) . . ?
C11 C12 C14A 109.5(3) . . ?
C11 C12 C14B 103.7(6) . . ?
C11 C12 C13C 110.5(5) . . ?
C11 C12 C15C 107.2(4) . . ?
C14A C12 C13A 102.2(4) . . ?
C15A C12 C11 114.7(4) . . ?
C15A C12 C13A 108.7(5) . . ?
C15A C12 C14A 112.9(5) . . ?
C13B C12 C11 110.5(6) . . ?
C13B C12 C14B 105.5(7) . . ?
C15B C12 C11 112.0(6) . . ?
C15B C12 C13B 116.1(8) . . ?
C15B C12 C14B 108.1(7) . . ?
C14C C12 C11 108.4(4) . . ?
C14C C12 C13C 113.4(6) . . ?
C14C C12 C15C 111.7(5) . . ?
C15C C12 C13C 105.4(5) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12 C13C H13G 109.5 . . ?
C12 C13C H13H 109.5 . . ?
C12 C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12 C14C H14G 109.5 . . ?
C12 C14C H14H 109.5 . . ?
C12 C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12 C15C H15G 109.5 . . ?
C12 C15C H15H 109.5 . . ?
C12 C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C16 O8 Mn1 130.22(17) . . ?
C16 O9 Nd1 134.62(17) . 7_556 ?
O8 C16 C17 117.4(2) . . ?
O9 C16 O8 124.6(2) . . ?
O9 C16 C17 118.1(2) . . ?
C16 C17 C19 109.0(2) . . ?
C16 C17 C20 106.4(2) . . ?
C18 C17 C16 112.2(2) . . ?
C18 C17 C19 109.5(3) . . ?
C18 C17 C20 109.4(3) . . ?
C20 C17 C19 110.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Nd1 93.08(16) . . ?
C21 O11 Nd1 93.28(17) . . ?
O10 C21 Nd1 60.93(14) . . ?
O10 C21 C22A 112.1(5) . . ?
O10 C21 C22B 123.6(4) . . ?
O11 C21 Nd1 60.79(15) . . ?
O11 C21 O10 121.4(3) . . ?
O11 C21 C22A 126.1(5) . . ?
O11 C21 C22B 114.9(4) . . ?
C22A C21 Nd1 166.0(5) . . ?
C22B C21 Nd1 174.9(3) . . ?
C23 C22A C21 107.9(7) . . ?
C24A C22A C21 107.5(8) . . ?
C24A C22A C23 117.6(9) . . ?
C24A C22A C25A 109.4(8) . . ?
C25A C22A C21 107.5(8) . . ?
C25A C22A C23 106.5(8) . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21 C22B C23 107.8(6) . . ?
C24B C22B C21 106.6(7) . . ?
C24B C22B C23 106.0(7) . . ?
C25B C22B C21 113.1(7) . . ?
C25B C22B C23 113.3(7) . . ?
C25B C22B C24B 109.7(7) . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 O12 Nd1 91.81(19) . . ?
C26 O13 Nd1 96.31(19) . . ?
O12 C26 Nd1 62.70(16) . . ?
O12 C26 C27A 119.3(4) . . ?
O12 C26 C27B 116.3(4) . . ?
O13 C26 Nd1 58.84(16) . . ?
O13 C26 O12 121.5(3) . . ?
O13 C26 C27A 117.7(4) . . ?
O13 C26 C27B 120.8(4) . . ?
C27A C26 Nd1 170.0(4) . . ?
C27B C26 Nd1 165.0(4) . . ?
C28A C27A C26 100.1(5) . . ?
C29A C27A C26 109.5(7) . . ?
C29A C27A C28A 112.9(9) . . ?
C29A C27A C30A 109.2(8) . . ?
C30A C27A C26 116.4(6) . . ?
C30A C27A C28A 108.7(6) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C27B C26 109.8(6) . . ?
C29B C27B C26 104.0(7) . . ?
C29B C27B C28B 111.3(8) . . ?
C29B C27B C30B 107.7(8) . . ?
C30B C27B C26 115.1(5) . . ?
C30B C27B C28B 108.9(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N31A C31A C32A 179.0(9) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N31B C31B C32B 179.6(14) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C46 120.0 . . ?
C46 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C47 123.6(10) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C47 116.3(10) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O12 0.89(3) 1.75(4) 2.580(5) 153(5) . yes
O3B H3B O12 0.83(4) 2.20(6) 2.881(6) 139(7) . yes
O5A H5A O12 0.89(4) 2.00(3) 2.771(6) 144(6) . yes
O5B H5B O12 0.84(3) 1.95(3) 2.672(7) 144(5) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_22-mn4tb2
_database_code_depnum_ccdc_archive 'CCDC 1560630'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H116 Mn4 N4 O26 Tb2, 2(C2 H3 N), C7 H8, H2 O'
_chemical_formula_sum            'C71 H132 Mn4 N6 O27 Tb2'
_chemical_formula_weight         2039.42
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.154(2)
_cell_length_b                   14.4968(13)
_cell_length_c                   21.8243(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.776(1)
_cell_angle_gamma                90
_cell_volume                     8581.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0380 before and 0.0207 after correction.
The Ratio of minimum to maximum transmission is 0.8103.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27332
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.195
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9053
_reflns_number_total             9762
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2003)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+33.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C25A-C22A \\sim C24A-C22A \\sim C23A-C22A
 with sigma of 0.02
 C23B-C22B \\sim C24B-C22B \\sim C25B-C22B
 with sigma of 0.02
 N2B-C7 \\sim N2A-C7 \\sim N2A-C2A \\sim N2B-C2B \\sim N2A-C9A \\sim N2B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 O5A-C10A \\sim O5B-C10B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 N1A-C3 \\sim N1B-C3 \\sim N1B-C1B \\sim N1A-C1A \\sim N1B-C5B \\sim N1A-C5A
\\sim C6B-C5B \\sim C6A-C5A
 with sigma of 0.02
 O3B-C6B \\sim O3A-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32B)
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22A, C22B, C25B, C23A, C23B, C25A, C24B, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18A, C17, C20A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31B, C31B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31A, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3B, O3A, Mn2, C6A, C6B, C5A, C5B, N1A, N1B, C3, C1A, C1B, C2A, C2B, N2A, N2B,
  C7, C9A, C10A, C10B, O5B, O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1A(0.47) C1A(0.47) H1AA(0.47) H1AB(0.47) C2A(0.47) H2AA(0.47)
 H2AB(0.47) N2A(0.47) N1B(0.53) C1B(0.53) H1BA(0.53) H1BB(0.53) C2B(0.53)
 H2BA(0.53) H2BB(0.53) N2B(0.53) H3AA(0.47) H3AB(0.47) H3BC(0.53) H3BD(0.53)
 C5A(0.47) H5AA(0.47) H5AB(0.47) C6A(0.47) H6AA(0.47) H6AB(0.47) O3A(0.47)
 H3A(0.47) C5B(0.53) H5BA(0.53) H5BB(0.53) C6B(0.53) H6BA(0.53) H6BB(0.53)
 O3B(0.53) H3B(0.53) H7AA(0.47) H7AB(0.47) H7BC(0.53) H7BD(0.53) C9A(0.47)
 H9AA(0.47) H9AB(0.47) C10A(0.47) H10A(0.47) H10B(0.47) O5A(0.47) H5A(0.47)
 C9B(0.53) H9BA(0.53) H9BB(0.53) C10B(0.53) H10C(0.53) H10D(0.53) O5B(0.53)
 H5B(0.53) C18A(0.62) H18A(0.62) H18B(0.62) H18C(0.62) C19A(0.62) H19A(0.62)
 H19B(0.62) H19C(0.62) C20A(0.62) H20A(0.62) H20B(0.62) H20C(0.62) C18B(0.38)
 H18D(0.38) H18E(0.38) H18F(0.38) C19B(0.38) H19D(0.38) H19E(0.38) H19F(0.38)
 C20B(0.38) H20D(0.38) H20E(0.38) H20F(0.38) C22A(0.5) C23A(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C22B(0.5) C23B(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C24B(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C25B(0.5) H25D(0.5)
 H25E(0.5) H25F(0.5) C27A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30A(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) C27B(0.5) C29B(0.5) H29D(0.5) H29E(0.5)
 H29F(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5) N31A(0.5) C31A(0.5)
 C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5) N31B(0.5) C31B(0.5) C32B(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5) H42(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
 O51B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
  C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18A(H18A,H18B,
 H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C18B(H18D,H18E,H18F),
 C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C25A(H25A,H25B,H25C), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C25B(H25D,H25E,H25F), C28(H28A,H28B,H28C), C28(H28D,H28E,H28F), C29A(H29A,H29B,
 H29C), C30A(H30A,H30B,H30C), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C45(H45A,H45B,H45C)
6.c Aromatic/amide H refined with riding coordinates:
 O3A(H3A), O3B(H3B), O5A(H5A), O5B(H5B), C41(H41), C42(H42), C43(H43), C44(H44)
6.d Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.18117(2) 0.26258(2) 0.60558(2) 0.01993(5) Uani 1 1 d . . . . .
Mn1 Mn 0.24609(2) 0.15073(3) 0.50114(2) 0.01747(8) Uani 1 1 d . . . . .
Mn2 Mn 0.31936(2) 0.24360(3) 0.59939(2) 0.02754(10) Uani 1 1 d . U . . .
O1 O 0.29552(6) 0.24354(11) 0.49709(8) 0.0165(3) Uani 1 1 d . . . . .
N1A N 0.34172(18) 0.1235(4) 0.6736(2) 0.0208(10) Uani 0.47 1 d D U . A 1
C1A C 0.3695(2) 0.1683(4) 0.7259(3) 0.0268(12) Uani 0.47 1 d D U . A 1
H1AA H 0.404314 0.176509 0.715385 0.032 Uiso 0.47 1 calc R . . A 1
H1AB H 0.369072 0.127547 0.762291 0.032 Uiso 0.47 1 calc R . . A 1
C2A C 0.3482(4) 0.2606(6) 0.7416(4) 0.0284(19) Uani 0.47 1 d D U . A 1
H2AA H 0.315676 0.250809 0.759230 0.034 Uiso 0.47 1 calc R . . A 1
H2AB H 0.369990 0.290161 0.773576 0.034 Uiso 0.47 1 calc R . . A 1
N2A N 0.3419(2) 0.3241(4) 0.6890(3) 0.0234(12) Uani 0.47 1 d D U . A 1
N1B N 0.33152(17) 0.1635(4) 0.6932(2) 0.0257(9) Uani 0.53 1 d D U . A 2
C1B C 0.3399(4) 0.2281(6) 0.7454(4) 0.0316(18) Uani 0.53 1 d D U . A 2
H1BA H 0.357194 0.195135 0.779910 0.038 Uiso 0.53 1 calc R . . A 2
H1BB H 0.307692 0.249239 0.759505 0.038 Uiso 0.53 1 calc R . . A 2
C2B C 0.3700(2) 0.3105(4) 0.7284(2) 0.0286(11) Uani 0.53 1 d D U . A 2
H2BA H 0.372155 0.354062 0.763362 0.034 Uiso 0.53 1 calc R . . A 2
H2BB H 0.403833 0.290271 0.720170 0.034 Uiso 0.53 1 calc R . . A 2
N2B N 0.34852(18) 0.3585(4) 0.6739(2) 0.0227(11) Uani 0.53 1 d D U . A 2
C3 C 0.28992(13) 0.0971(3) 0.69563(15) 0.0451(9) Uani 1 1 d D U . . .
H3AA H 0.291921 0.042001 0.722386 0.054 Uiso 0.47 1 calc R . . A 1
H3AB H 0.275501 0.148699 0.718508 0.054 Uiso 0.47 1 calc R . . A 1
H3BC H 0.267263 0.120220 0.726355 0.054 Uiso 0.53 1 calc R . . A 2
H3BD H 0.303487 0.037791 0.711236 0.054 Uiso 0.53 1 calc R . . A 2
C4 C 0.25935(11) 0.0772(2) 0.63689(13) 0.0286(6) Uani 1 1 d . . . . .
H4A H 0.276140 0.030042 0.612571 0.034 Uiso 1 1 calc R . . . .
H4B H 0.226745 0.052561 0.647098 0.034 Uiso 1 1 calc R . . . .
O2 O 0.25295(7) 0.15957(13) 0.60167(8) 0.0223(4) Uani 1 1 d . . . . .
C5A C 0.3738(2) 0.0504(4) 0.6490(3) 0.0247(13) Uani 0.47 1 d D U . A 1
H5AA H 0.353004 0.000523 0.630740 0.030 Uiso 0.47 1 calc R . . A 1
H5AB H 0.394684 0.023657 0.682977 0.030 Uiso 0.47 1 calc R . . A 1
C6A C 0.4064(2) 0.0897(4) 0.6007(3) 0.0247(12) Uani 0.47 1 d D U . A 1
H6AA H 0.427567 0.139741 0.618166 0.030 Uiso 0.47 1 calc R . . A 1
H6AB H 0.427688 0.041052 0.584294 0.030 Uiso 0.47 1 calc R . . A 1
O3A O 0.37268(16) 0.1247(3) 0.5536(2) 0.0238(9) Uani 0.47 1 d D U . A 1
H3A H 0.370981 0.105611 0.511879 0.029 Uiso 0.47 1 calc R . . A 1
C5B C 0.3759(2) 0.1057(4) 0.6867(2) 0.0320(12) Uani 0.53 1 d D U . A 2
H5BA H 0.373759 0.051123 0.713712 0.038 Uiso 0.53 1 calc R . . A 2
H5BB H 0.405373 0.141470 0.700720 0.038 Uiso 0.53 1 calc R . . A 2
C6B C 0.3824(3) 0.0735(5) 0.6222(3) 0.0320(13) Uani 0.53 1 d D U . A 2
H6BA H 0.414764 0.042870 0.619099 0.038 Uiso 0.53 1 calc R . . A 2
H6BB H 0.356162 0.028940 0.609571 0.038 Uiso 0.53 1 calc R . . A 2
O3B O 0.37948(16) 0.1537(3) 0.5836(2) 0.0317(9) Uani 0.53 1 d D U . A 2
H3B H 0.402617 0.165774 0.553294 0.038 Uiso 0.53 1 calc R . . A 2
C7 C 0.30241(11) 0.4009(3) 0.69246(14) 0.0372(8) Uani 1 1 d D U . . .
H7AA H 0.278567 0.381718 0.722915 0.045 Uiso 0.47 1 calc R . . A 1
H7AB H 0.318965 0.457406 0.708477 0.045 Uiso 0.47 1 calc R . . A 1
H7BC H 0.309451 0.456695 0.717530 0.045 Uiso 0.53 1 calc R . . A 2
H7BD H 0.283517 0.356911 0.716865 0.045 Uiso 0.53 1 calc R . . A 2
C8 C 0.27341(11) 0.4261(2) 0.63337(13) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.243078 0.459793 0.643206 0.035 Uiso 1 1 calc R . . . .
H8B H 0.293527 0.467042 0.608244 0.035 Uiso 1 1 calc R . . . .
O4 O 0.26063(7) 0.34465(13) 0.59953(8) 0.0235(4) Uani 1 1 d . . . . .
C9A C 0.3897(3) 0.3696(5) 0.6788(3) 0.0354(14) Uani 0.47 1 d D U . A 1
H9AA H 0.416458 0.329924 0.696418 0.042 Uiso 0.47 1 calc R . . A 1
H9AB H 0.390842 0.428467 0.701865 0.042 Uiso 0.47 1 calc R . . A 1
C10A C 0.4000(4) 0.3896(6) 0.6136(4) 0.0361(19) Uani 0.47 1 d D U . A 1
H10A H 0.380222 0.443170 0.598744 0.043 Uiso 0.47 1 calc R . . A 1
H10B H 0.435350 0.404937 0.610328 0.043 Uiso 0.47 1 calc R . . A 1
O5A O 0.3879(2) 0.3112(4) 0.5774(3) 0.0349(13) Uani 0.47 1 d D U . A 1
H5A H 0.408106 0.289672 0.546035 0.042 Uiso 0.47 1 calc R . . A 1
C9B C 0.38635(19) 0.4202(4) 0.6496(3) 0.0261(11) Uani 0.53 1 d D . . A 2
H9BA H 0.408159 0.443845 0.683686 0.031 Uiso 0.53 1 calc R . . A 2
H9BB H 0.370284 0.473447 0.628432 0.031 Uiso 0.53 1 calc R . . A 2
C10B C 0.4170(2) 0.3654(6) 0.6041(4) 0.0330(18) Uani 0.53 1 d D U . A 2
H10C H 0.443539 0.403940 0.588048 0.040 Uiso 0.53 1 calc R . . A 2
H10D H 0.431699 0.309616 0.623682 0.040 Uiso 0.53 1 calc R . . A 2
O5B O 0.38083(17) 0.3412(3) 0.5561(2) 0.0213(9) Uani 0.53 1 d D U . A 2
H5B H 0.381169 0.360459 0.514478 0.026 Uiso 0.53 1 calc R . . A 2
O6 O 0.19365(8) 0.05692(14) 0.50639(10) 0.0320(5) Uani 1 1 d . . . . .
O7 O 0.14910(7) 0.11424(14) 0.58059(9) 0.0256(4) Uani 1 1 d . . . . .
C11 C 0.15930(10) 0.05246(18) 0.54349(12) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.12934(11) -0.03751(19) 0.54473(14) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.13987(13) -0.0998(2) 0.49082(16) 0.0398(8) Uani 1 1 d . . . . .
H13A H 0.175096 -0.114727 0.491860 0.060 Uiso 1 1 calc R . . . .
H13B H 0.120678 -0.156748 0.493513 0.060 Uiso 1 1 calc R . . . .
H13C H 0.130624 -0.067936 0.452351 0.060 Uiso 1 1 calc R . . . .
C14 C 0.07416(12) -0.0138(2) 0.5434(2) 0.0463(9) Uani 1 1 d . . . . .
H14A H 0.067544 0.026339 0.578190 0.069 Uiso 1 1 calc R . . . .
H14B H 0.064841 0.018158 0.504978 0.069 Uiso 1 1 calc R . . . .
H14C H 0.054896 -0.070654 0.546139 0.069 Uiso 1 1 calc R . . . .
C15 C 0.14486(15) -0.0870(2) 0.60488(17) 0.0454(9) Uani 1 1 d . . . . .
H15A H 0.138121 -0.047013 0.639723 0.068 Uiso 1 1 calc R . . . .
H15B H 0.126176 -0.144473 0.607929 0.068 Uiso 1 1 calc R . . . .
H15C H 0.180190 -0.100918 0.605360 0.068 Uiso 1 1 calc R . . . .
O8 O 0.29035(9) 0.04314(14) 0.49698(10) 0.0350(5) Uani 1 1 d . . . . .
O9 O 0.33672(7) 0.08060(14) 0.41930(8) 0.0261(4) Uani 1 1 d . . . . .
C16 C 0.32031(10) 0.02416(19) 0.45597(12) 0.0232(5) Uani 1 1 d . . . . .
C17 C 0.33603(13) -0.0773(2) 0.45238(14) 0.0366(7) Uani 1 1 d . U . . .
C18A C 0.3694(3) -0.1045(4) 0.5071(4) 0.059(2) Uani 0.62 1 d . U . B 1
H18A H 0.355808 -0.080690 0.544717 0.089 Uiso 0.62 1 calc R . . B 1
H18B H 0.371674 -0.171894 0.509370 0.089 Uiso 0.62 1 calc R . . B 1
H18C H 0.402343 -0.078511 0.502462 0.089 Uiso 0.62 1 calc R . . B 1
C19A C 0.2862(2) -0.1393(4) 0.4664(3) 0.0496(15) Uani 0.62 1 d . U . B 1
H19A H 0.275338 -0.124458 0.507449 0.074 Uiso 0.62 1 calc R . . B 1
H19B H 0.259769 -0.124730 0.435782 0.074 Uiso 0.62 1 calc R . . B 1
H19C H 0.294171 -0.205091 0.464307 0.074 Uiso 0.62 1 calc R . . B 1
C20A C 0.3485(4) -0.1047(5) 0.3914(3) 0.094(4) Uani 0.62 1 d . U . B 1
H20A H 0.323279 -0.081804 0.361534 0.141 Uiso 0.62 1 calc R . . B 1
H20B H 0.380605 -0.078791 0.382235 0.141 Uiso 0.62 1 calc R . . B 1
H20C H 0.349936 -0.172174 0.389143 0.141 Uiso 0.62 1 calc R . . B 1
C18B C 0.3449(4) -0.1151(8) 0.5104(5) 0.047(3) Uiso 0.38 1 d . . . B 2
H18D H 0.367046 -0.074500 0.534786 0.071 Uiso 0.38 1 calc R . . B 2
H18E H 0.313701 -0.121654 0.530647 0.071 Uiso 0.38 1 calc R . . B 2
H18F H 0.360323 -0.175863 0.506563 0.071 Uiso 0.38 1 calc R . . B 2
C19B C 0.3045(4) -0.1262(8) 0.4095(6) 0.059(3) Uiso 0.38 1 d . . . B 2
H19D H 0.301532 -0.091855 0.370865 0.088 Uiso 0.38 1 calc R . . B 2
H19E H 0.318437 -0.187339 0.402097 0.088 Uiso 0.38 1 calc R . . B 2
H19F H 0.271814 -0.133130 0.426182 0.088 Uiso 0.38 1 calc R . . B 2
C20B C 0.3925(4) -0.0692(8) 0.4226(5) 0.055(3) Uiso 0.38 1 d . . . B 2
H20D H 0.389112 -0.042759 0.381320 0.082 Uiso 0.38 1 calc R . . B 2
H20E H 0.413666 -0.029302 0.448874 0.082 Uiso 0.38 1 calc R . . B 2
H20F H 0.407254 -0.130685 0.420590 0.082 Uiso 0.38 1 calc R . . B 2
O10 O 0.09429(8) 0.28003(19) 0.63196(11) 0.0421(6) Uani 1 1 d . . . . .
O11 O 0.10081(9) 0.27687(19) 0.53277(11) 0.0436(6) Uani 1 1 d . . . . .
C21 C 0.07452(12) 0.2848(3) 0.57877(15) 0.0436(8) Uani 1 1 d . U . . .
C22A C 0.0162(3) 0.2814(6) 0.5744(4) 0.049(2) Uani 0.5 1 d D U . C 1
C23A C 0.0028(4) 0.3747(7) 0.5933(8) 0.087(4) Uani 0.5 1 d D U . C 1
H23A H 0.021358 0.419993 0.570422 0.131 Uiso 0.5 1 calc R . . C 1
H23B H -0.032641 0.384238 0.584758 0.131 Uiso 0.5 1 calc R . . C 1
H23C H 0.010534 0.382115 0.637320 0.131 Uiso 0.5 1 calc R . . C 1
C24A C 0.0016(5) 0.2619(15) 0.5099(7) 0.091(5) Uani 0.5 1 d D U . C 1
H24A H 0.016378 0.307831 0.483422 0.136 Uiso 0.5 1 calc R . . C 1
H24B H 0.013057 0.200201 0.498991 0.136 Uiso 0.5 1 calc R . . C 1
H24C H -0.034402 0.264639 0.504263 0.136 Uiso 0.5 1 calc R . . C 1
C25A C -0.0090(3) 0.2071(7) 0.6051(7) 0.084(3) Uani 0.5 1 d D U . C 1
H25A H 0.002161 0.147531 0.589779 0.127 Uiso 0.5 1 calc R . . C 1
H25B H -0.001499 0.210869 0.649444 0.127 Uiso 0.5 1 calc R . . C 1
H25C H -0.044674 0.212992 0.596882 0.127 Uiso 0.5 1 calc R . . C 1
C22B C 0.0222(3) 0.3258(6) 0.5668(4) 0.0373(16) Uani 0.5 1 d D U . C 2
C23B C -0.0024(4) 0.3418(9) 0.6291(5) 0.071(3) Uani 0.5 1 d D U . C 2
H23D H -0.001159 0.284616 0.653035 0.107 Uiso 0.5 1 calc R . . C 2
H23E H 0.015313 0.390578 0.652067 0.107 Uiso 0.5 1 calc R . . C 2
H23F H -0.036864 0.360303 0.621213 0.107 Uiso 0.5 1 calc R . . C 2
C24B C -0.0058(8) 0.2459(14) 0.5325(12) 0.134(10) Uani 0.5 1 d D U . C 2
H24D H -0.003470 0.189804 0.557512 0.201 Uiso 0.5 1 calc R . . C 2
H24E H -0.040520 0.262935 0.525327 0.201 Uiso 0.5 1 calc R . . C 2
H24F H 0.009003 0.234767 0.493112 0.201 Uiso 0.5 1 calc R . . C 2
C25B C 0.0199(3) 0.4160(6) 0.5298(5) 0.063(2) Uani 0.5 1 d D U . C 2
H25D H -0.014461 0.436438 0.524556 0.095 Uiso 0.5 1 calc R . . C 2
H25E H 0.039392 0.463436 0.551808 0.095 Uiso 0.5 1 calc R . . C 2
H25F H 0.033245 0.405552 0.489467 0.095 Uiso 0.5 1 calc R . . C 2
O12 O 0.19021(8) 0.33365(14) 0.70682(9) 0.0292(4) Uani 1 1 d . . . . .
O13 O 0.17831(9) 0.18373(15) 0.70495(9) 0.0327(5) Uani 1 1 d . . . . .
C26 C 0.18209(11) 0.2589(2) 0.73414(13) 0.0255(6) Uani 1 1 d . . . . .
C27A C 0.1714(3) 0.2739(5) 0.8016(3) 0.0254(15) Uiso 0.5 1 d . . . D 1
C28 C 0.21814(13) 0.3169(3) 0.83454(14) 0.0414(8) Uani 1 1 d . . . . .
H28A H 0.246712 0.277415 0.828123 0.062 Uiso 0.5 1 calc R . . D 1
H28B H 0.223985 0.378355 0.817611 0.062 Uiso 0.5 1 calc R . . D 1
H28C H 0.213121 0.322078 0.878578 0.062 Uiso 0.5 1 calc R . . D 1
H28D H 0.212245 0.378674 0.817436 0.062 Uiso 0.5 1 calc R . . D 2
H28E H 0.214672 0.318578 0.879018 0.062 Uiso 0.5 1 calc R . . D 2
H28F H 0.251540 0.296827 0.825841 0.062 Uiso 0.5 1 calc R . . D 2
C29A C 0.1243(3) 0.3273(5) 0.8075(3) 0.0359(14) Uiso 0.5 1 d . . . D 1
H29A H 0.118211 0.336031 0.851014 0.054 Uiso 0.5 1 calc R . . D 1
H29B H 0.127261 0.387541 0.787686 0.054 Uiso 0.5 1 calc R . . D 1
H29C H 0.096831 0.293000 0.787645 0.054 Uiso 0.5 1 calc R . . D 1
C30A C 0.1671(3) 0.1774(5) 0.8307(3) 0.0356(14) Uiso 0.5 1 d . . . D 1
H30A H 0.198056 0.143605 0.826499 0.053 Uiso 0.5 1 calc R . . D 1
H30B H 0.160674 0.183803 0.874303 0.053 Uiso 0.5 1 calc R . . D 1
H30C H 0.140013 0.143416 0.809828 0.053 Uiso 0.5 1 calc R . . D 1
C27B C 0.1803(2) 0.2489(4) 0.8052(3) 0.0188(13) Uiso 0.5 1 d . . . D 2
C29B C 0.1297(3) 0.2862(5) 0.8194(3) 0.0360(14) Uiso 0.5 1 d . . . D 2
H29D H 0.126430 0.349638 0.804227 0.054 Uiso 0.5 1 calc R . . D 2
H29E H 0.104116 0.247585 0.799319 0.054 Uiso 0.5 1 calc R . . D 2
H29F H 0.126088 0.285472 0.863873 0.054 Uiso 0.5 1 calc R . . D 2
C30B C 0.1860(3) 0.1506(4) 0.8284(3) 0.0307(13) Uiso 0.5 1 d . . . D 2
H30D H 0.218704 0.127294 0.819049 0.046 Uiso 0.5 1 calc R . . D 2
H30E H 0.182554 0.149530 0.872911 0.046 Uiso 0.5 1 calc R . . D 2
H30F H 0.160583 0.111643 0.808357 0.046 Uiso 0.5 1 calc R . . D 2
N31A N 0.5087(3) 0.4682(6) 0.6863(4) 0.082(3) Uani 0.5 1 d . U . E 1
C31A C 0.5394(3) 0.5181(6) 0.6963(4) 0.0498(18) Uani 0.5 1 d . U . E 1
C32A C 0.5817(4) 0.5804(7) 0.7112(6) 0.051(2) Uani 0.5 1 d . U . E 1
H32A H 0.586114 0.622607 0.676806 0.077 Uiso 0.5 1 calc GR . . E 1
H32B H 0.611723 0.543637 0.718504 0.077 Uiso 0.5 1 calc GR . . E 1
H32C H 0.575263 0.616043 0.748098 0.077 Uiso 0.5 1 calc GR . . E 1
N31B N 0.4753(4) 0.5627(9) 0.6540(5) 0.104(4) Uani 0.5 1 d . U . F 2
C31B C 0.5125(4) 0.5841(8) 0.6777(5) 0.072(3) Uani 0.5 1 d . U . F 2
C32B C 0.5627(4) 0.6124(7) 0.7093(6) 0.051(2) Uani 0.5 1 d . U . F 2
H32D H 0.589475 0.580741 0.689367 0.077 Uiso 0.5 1 calc GR . . F 2
H32E H 0.563224 0.595021 0.752767 0.077 Uiso 0.5 1 calc GR . . F 2
H32F H 0.567049 0.679258 0.705843 0.077 Uiso 0.5 1 calc GR . . F 2
C41 C 0.500000 0.2476(6) 0.750000 0.114(3) Uani 1 2 d S TU P H .
H41 H 0.499999 0.313129 0.750000 0.136 Uiso 1 2 calc RS T P . .
C42 C 0.51349(17) 0.1993(5) 0.6993(4) 0.103(2) Uani 1 1 d . U . . .
H42 H 0.522844 0.231772 0.663914 0.123 Uiso 0.5 1 calc R . . G 1
C43 C 0.51360(15) 0.1042(4) 0.6992(3) 0.0724(14) Uani 1 1 d . U . . .
H43 H 0.523114 0.071686 0.663925 0.087 Uiso 1 1 calc R . . . .
C44 C 0.500000 0.0565(5) 0.750000 0.0610(15) Uani 1 2 d S TU P . .
H44 H 0.500002 -0.009070 0.750001 0.073 Uiso 1 2 calc RS T P . .
C45 C 0.5262(4) 0.2621(11) 0.6569(8) 0.137(6) Uani 0.5 1 d . U . H 2
H45A H 0.536128 0.230031 0.619912 0.205 Uiso 0.5 1 calc R . . H 2
H45B H 0.498002 0.302178 0.646516 0.205 Uiso 0.5 1 calc R . . H 2
H45C H 0.553818 0.299445 0.673587 0.205 Uiso 0.5 1 calc R . . H 2
O51B O 0.3984(4) -0.0556(8) 0.7911(5) 0.136(4) Uiso 0.5 1 d . . . I 2


_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 O1 2.3596(18) 7_556 ?
Tb1 O2 2.4604(19) . ?
Tb1 O4 2.4732(19) . ?
Tb1 O7 2.374(2) . ?
Tb1 O9 2.382(2) 7_556 ?
Tb1 O10 2.468(2) . ?
Tb1 O12 2.4395(19) . ?
Tb1 O13 2.456(2) . ?
Mn1 O1 1.9057(17) 7_556 ?
Mn1 O1 1.9055(17) . ?
Mn1 O2 2.1965(18) . ?
Mn1 O4 2.1970(18) 7_556 ?
Mn1 O6 1.976(2) . ?
Mn1 O8 1.974(2) . ?
Mn2 O1 2.2942(18) . ?
Mn2 N1A 2.435(5) . ?
Mn2 N2A 2.334(6) . ?
Mn2 N1B 2.364(5) . ?
Mn2 N2B 2.433(6) . ?
Mn2 O2 2.1788(19) . ?
Mn2 O3A 2.492(5) . ?
Mn2 O3B 2.130(4) . ?
Mn2 O4 2.166(2) . ?
Mn2 O5A 2.178(6) . ?
Mn2 O5B 2.416(5) . ?
N1A C1A 1.487(7) . ?
N1A C3 1.556(6) . ?
N1A C5A 1.488(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.504(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.475(9) . ?
N2A C7 1.551(6) . ?
N2A C9A 1.481(8) . ?
N1B C1B 1.484(9) . ?
N1B C3 1.486(5) . ?
N1B C5B 1.480(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.504(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.473(7) . ?
N2B C7 1.469(6) . ?
N2B C9B 1.479(7) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.426(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.520(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.437(7) . ?
O3A H3A 0.9500 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.502(8) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.436(8) . ?
O3B H3B 0.9500 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.427(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.493(10) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A O5A 1.414(9) . ?
O5A H5A 0.9500 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.545(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B O5B 1.444(7) . ?
O5B H5B 0.9500 . ?
O6 C11 1.266(3) . ?
O7 C11 1.247(3) . ?
C11 C12 1.538(4) . ?
C12 C13 1.521(4) . ?
C12 C14 1.536(4) . ?
C12 C15 1.537(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.269(3) . ?
O9 C16 1.242(3) . ?
C16 C17 1.535(4) . ?
C17 C18A 1.515(7) . ?
C17 C19A 1.665(7) . ?
C17 C20A 1.444(7) . ?
C17 C18B 1.389(12) . ?
C17 C19B 1.426(12) . ?
C17 C20B 1.697(11) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O10 C21 1.257(4) . ?
O11 C21 1.265(4) . ?
C21 C22A 1.582(9) . ?
C21 C22B 1.551(8) . ?
C22A C23A 1.465(11) . ?
C22A C24A 1.471(13) . ?
C22A C25A 1.458(11) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22B C23B 1.561(10) . ?
C22B C24B 1.555(12) . ?
C22B C25B 1.536(10) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O12 C26 1.262(3) . ?
O13 C26 1.264(3) . ?
C26 C27A 1.531(7) . ?
C26 C27B 1.561(6) . ?
C27A C28 1.559(7) . ?
C27A C29A 1.504(10) . ?
C27A C30A 1.543(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 C27B 1.541(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C29B 1.523(9) . ?
C27B C30B 1.517(9) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N31A C31A 1.118(10) . ?
C31A C32A 1.485(13) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
N31B C31B 1.155(13) . ?
C31B C32B 1.552(15) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.374(9) . ?
C41 C42 1.374(9) 2_656 ?
C42 H42 0.9500 . ?
C42 C43 1.378(8) . ?
C42 C45 1.355(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(6) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 72.23(6) 7_556 . ?
O1 Tb1 O4 72.09(6) 7_556 . ?
O1 Tb1 O7 81.96(6) 7_556 . ?
O1 Tb1 O9 83.14(6) 7_556 7_556 ?
O1 Tb1 O10 121.92(7) 7_556 . ?
O1 Tb1 O12 148.88(6) 7_556 . ?
O1 Tb1 O13 147.41(7) 7_556 . ?
O2 Tb1 O4 66.13(7) . . ?
O2 Tb1 O10 146.94(8) . . ?
O7 Tb1 O2 74.02(6) . . ?
O7 Tb1 O4 137.30(6) . . ?
O7 Tb1 O9 138.06(7) . 7_556 ?
O7 Tb1 O10 78.60(8) . . ?
O7 Tb1 O12 127.63(7) . . ?
O7 Tb1 O13 75.78(7) . . ?
O9 Tb1 O2 136.43(6) 7_556 . ?
O9 Tb1 O4 72.39(7) 7_556 . ?
O9 Tb1 O10 76.63(8) 7_556 . ?
O9 Tb1 O12 79.27(7) 7_556 . ?
O9 Tb1 O13 129.10(7) 7_556 . ?
O10 Tb1 O4 144.03(8) . . ?
O12 Tb1 O2 104.04(7) . . ?
O12 Tb1 O4 78.19(7) . . ?
O12 Tb1 O10 78.52(7) . . ?
O12 Tb1 O13 53.34(7) . . ?
O13 Tb1 O2 78.88(7) . . ?
O13 Tb1 O4 109.63(7) . . ?
O13 Tb1 O10 76.73(8) . . ?
O1 Mn1 O1 81.53(8) . 7_556 ?
O1 Mn1 O2 87.40(7) 7_556 . ?
O1 Mn1 O2 88.82(7) . . ?
O1 Mn1 O4 87.52(7) . 7_556 ?
O1 Mn1 O4 88.57(7) 7_556 7_556 ?
O1 Mn1 O6 178.45(8) . . ?
O1 Mn1 O6 97.05(8) 7_556 . ?
O1 Mn1 O8 97.12(8) . . ?
O1 Mn1 O8 178.05(8) 7_556 . ?
O2 Mn1 O4 174.91(8) . 7_556 ?
O6 Mn1 O2 90.50(8) . . ?
O6 Mn1 O4 93.08(8) . 7_556 ?
O8 Mn1 O2 93.99(8) . . ?
O8 Mn1 O4 89.96(8) . 7_556 ?
O8 Mn1 O6 84.31(9) . . ?
O1 Mn2 N1A 134.17(13) . . ?
O1 Mn2 N2A 150.00(15) . . ?
O1 Mn2 N1B 149.77(13) . . ?
O1 Mn2 N2B 135.87(14) . . ?
O1 Mn2 O3A 75.60(11) . . ?
O1 Mn2 O5B 77.71(11) . . ?
N1A Mn2 O3A 68.98(16) . . ?
N2A Mn2 N1A 75.69(19) . . ?
N2A Mn2 O3A 123.23(17) . . ?
N1B Mn2 N2B 74.35(18) . . ?
N1B Mn2 O5B 123.84(15) . . ?
O2 Mn2 O1 80.05(6) . . ?
O2 Mn2 N1A 76.41(12) . . ?
O2 Mn2 N2A 116.40(16) . . ?
O2 Mn2 N1B 77.67(12) . . ?
O2 Mn2 N2B 127.62(13) . . ?
O2 Mn2 O3A 96.89(12) . . ?
O2 Mn2 O5B 157.64(11) . . ?
O3B Mn2 O1 91.40(13) . . ?
O3B Mn2 N1B 76.33(17) . . ?
O3B Mn2 N2B 107.46(18) . . ?
O3B Mn2 O2 107.65(14) . . ?
O3B Mn2 O4 169.85(12) . . ?
O3B Mn2 O5B 75.26(17) . . ?
O4 Mn2 O1 80.13(6) . . ?
O4 Mn2 N1A 129.98(14) . . ?
O4 Mn2 N2A 79.88(15) . . ?
O4 Mn2 N1B 113.77(14) . . ?
O4 Mn2 N2B 75.62(13) . . ?
O4 Mn2 O2 76.57(7) . . ?
O4 Mn2 O3A 155.63(11) . . ?
O4 Mn2 O5A 109.48(18) . . ?
O4 Mn2 O5B 97.30(12) . . ?
O5A Mn2 O1 89.42(16) . . ?
O5A Mn2 N1A 106.3(2) . . ?
O5A Mn2 N2A 76.5(2) . . ?
O5A Mn2 O2 166.89(16) . . ?
O5A Mn2 O3A 72.75(19) . . ?
O5B Mn2 N2B 69.62(16) . . ?
Mn1 O1 Tb1 103.86(7) . 7_556 ?
Mn1 O1 Tb1 103.66(7) 7_556 7_556 ?
Mn1 O1 Mn1 98.46(8) . 7_556 ?
Mn1 O1 Mn2 96.97(7) . . ?
Mn1 O1 Mn2 96.87(7) 7_556 . ?
Mn2 O1 Tb1 148.01(8) . 7_556 ?
C1A N1A Mn2 107.4(4) . . ?
C1A N1A C3 107.7(4) . . ?
C1A N1A C5A 107.7(5) . . ?
C3 N1A Mn2 100.4(3) . . ?
C5A N1A Mn2 113.6(4) . . ?
C5A N1A C3 119.3(5) . . ?
N1A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
N1A C1A C2A 112.1(6) . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
C1A C2A H2AA 108.7 . . ?
C1A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
N2A C2A C1A 114.1(7) . . ?
N2A C2A H2AA 108.7 . . ?
N2A C2A H2AB 108.7 . . ?
C2A N2A Mn2 110.9(5) . . ?
C2A N2A C7 117.6(6) . . ?
C2A N2A C9A 109.1(6) . . ?
C7 N2A Mn2 104.2(3) . . ?
C9A N2A Mn2 107.1(4) . . ?
C9A N2A C7 107.5(5) . . ?
C1B N1B Mn2 111.4(4) . . ?
C1B N1B C3 118.0(5) . . ?
C3 N1B Mn2 105.9(3) . . ?
C5B N1B Mn2 105.9(3) . . ?
C5B N1B C1B 109.6(5) . . ?
C5B N1B C3 105.1(4) . . ?
N1B C1B H1BA 109.2 . . ?
N1B C1B H1BB 109.2 . . ?
N1B C1B C2B 112.1(6) . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
C1B C2B H2BA 109.2 . . ?
C1B C2B H2BB 109.2 . . ?
H2BA C2B H2BB 107.9 . . ?
N2B C2B C1B 112.1(5) . . ?
N2B C2B H2BA 109.2 . . ?
N2B C2B H2BB 109.2 . . ?
C2B N2B Mn2 108.6(4) . . ?
C2B N2B C9B 108.7(5) . . ?
C7 N2B Mn2 102.5(3) . . ?
C7 N2B C2B 106.5(4) . . ?
C7 N2B C9B 117.5(5) . . ?
C9B N2B Mn2 112.5(3) . . ?
N1A C3 H3AA 110.8 . . ?
N1A C3 H3AB 110.8 . . ?
N1B C3 H3BC 107.7 . . ?
N1B C3 H3BD 107.7 . . ?
N1B C3 C4 118.6(3) . . ?
H3AA C3 H3AB 108.9 . . ?
H3BC C3 H3BD 107.1 . . ?
C4 C3 N1A 104.6(3) . . ?
C4 C3 H3AA 110.8 . . ?
C4 C3 H3AB 110.8 . . ?
C4 C3 H3BC 107.7 . . ?
C4 C3 H3BD 107.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 110.0(3) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Tb1 92.35(6) . . ?
Mn2 O2 Tb1 108.63(8) . . ?
Mn2 O2 Mn1 92.30(7) . . ?
C4 O2 Tb1 124.44(16) . . ?
C4 O2 Mn1 119.45(17) . . ?
C4 O2 Mn2 113.65(15) . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
N1A C5A C6A 110.8(5) . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C5A C6A H6AA 110.8 . . ?
C5A C6A H6AB 110.8 . . ?
H6AA C6A H6AB 108.9 . . ?
O3A C6A C5A 104.9(5) . . ?
O3A C6A H6AA 110.8 . . ?
O3A C6A H6AB 110.8 . . ?
Mn2 O3A H3A 125.7 . . ?
C6A O3A Mn2 108.6(4) . . ?
C6A O3A H3A 125.7 . . ?
N1B C5B H5BA 108.9 . . ?
N1B C5B H5BB 108.9 . . ?
N1B C5B C6B 113.5(5) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C5B C6B H6BA 110.3 . . ?
C5B C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.6 . . ?
O3B C6B C5B 107.0(5) . . ?
O3B C6B H6BA 110.3 . . ?
O3B C6B H6BB 110.3 . . ?
Mn2 O3B H3B 122.5 . . ?
C6B O3B Mn2 114.9(4) . . ?
C6B O3B H3B 122.5 . . ?
N2A C7 H7AA 107.9 . . ?
N2A C7 H7AB 107.9 . . ?
N2B C7 H7BC 110.5 . . ?
N2B C7 H7BD 110.5 . . ?
N2B C7 C8 106.2(3) . . ?
H7AA C7 H7AB 107.2 . . ?
H7BC C7 H7BD 108.7 . . ?
C8 C7 N2A 117.5(3) . . ?
C8 C7 H7AA 107.9 . . ?
C8 C7 H7AB 107.9 . . ?
C8 C7 H7BC 110.5 . . ?
C8 C7 H7BD 110.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O4 C8 C7 110.0(3) . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
Mn1 O4 Tb1 92.15(6) 7_556 . ?
Mn2 O4 Tb1 108.61(8) . . ?
Mn2 O4 Mn1 92.56(7) . 7_556 ?
C8 O4 Tb1 124.17(16) . . ?
C8 O4 Mn1 119.92(17) . 7_556 ?
C8 O4 Mn2 113.57(16) . . ?
N2A C9A H9AA 108.3 . . ?
N2A C9A H9AB 108.3 . . ?
N2A C9A C10A 115.9(6) . . ?
H9AA C9A H9AB 107.4 . . ?
C10A C9A H9AA 108.3 . . ?
C10A C9A H9AB 108.3 . . ?
C9A C10A H10A 109.9 . . ?
C9A C10A H10B 109.9 . . ?
H10A C10A H10B 108.3 . . ?
O5A C10A C9A 109.1(6) . . ?
O5A C10A H10A 109.9 . . ?
O5A C10A H10B 109.9 . . ?
Mn2 O5A H5A 122.7 . . ?
C10A O5A Mn2 114.6(5) . . ?
C10A O5A H5A 122.7 . . ?
N2B C9B H9BA 109.9 . . ?
N2B C9B H9BB 109.9 . . ?
N2B C9B C10B 108.9(5) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
C9B C10B H10C 111.2 . . ?
C9B C10B H10D 111.2 . . ?
H10C C10B H10D 109.1 . . ?
O5B C10B C9B 102.9(5) . . ?
O5B C10B H10C 111.2 . . ?
O5B C10B H10D 111.2 . . ?
Mn2 O5B H5B 125.8 . . ?
C10B O5B Mn2 108.4(4) . . ?
C10B O5B H5B 125.8 . . ?
C11 O6 Mn1 128.86(18) . . ?
C11 O7 Tb1 135.16(17) . . ?
O6 C11 C12 117.5(2) . . ?
O7 C11 O6 124.9(2) . . ?
O7 C11 C12 117.6(2) . . ?
C13 C12 C11 111.7(2) . . ?
C13 C12 C14 109.8(3) . . ?
C13 C12 C15 109.3(3) . . ?
C14 C12 C11 109.0(2) . . ?
C14 C12 C15 110.4(3) . . ?
C15 C12 C11 106.7(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 128.06(19) . . ?
C16 O9 Tb1 134.43(18) . 7_556 ?
O8 C16 C17 115.7(3) . . ?
O9 C16 O8 125.0(3) . . ?
O9 C16 C17 119.3(3) . . ?
C16 C17 C19A 106.1(3) . . ?
C16 C17 C20B 102.2(5) . . ?
C18A C17 C16 111.5(3) . . ?
C18A C17 C19A 100.1(5) . . ?
C20A C17 C16 112.9(4) . . ?
C20A C17 C18A 119.8(6) . . ?
C20A C17 C19A 104.5(5) . . ?
C18B C17 C16 111.6(5) . . ?
C18B C17 C19B 118.3(8) . . ?
C18B C17 C20B 104.8(7) . . ?
C19B C17 C16 110.5(5) . . ?
C19B C17 C20B 108.0(7) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Tb1 99.2(2) . . ?
C21 O11 Tb1 90.6(2) . . ?
O10 C21 Tb1 55.84(17) . . ?
O10 C21 O11 119.7(3) . . ?
O10 C21 C22A 115.8(4) . . ?
O10 C21 C22B 121.6(4) . . ?
O11 C21 Tb1 63.92(17) . . ?
O11 C21 C22A 123.4(4) . . ?
O11 C21 C22B 116.7(4) . . ?
C22A C21 Tb1 168.6(4) . . ?
C22B C21 Tb1 163.8(4) . . ?
C23A C22A C21 102.5(6) . . ?
C23A C22A C24A 112.8(12) . . ?
C24A C22A C21 106.7(8) . . ?
C25A C22A C21 119.1(7) . . ?
C25A C22A C23A 115.0(10) . . ?
C25A C22A C24A 100.8(11) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21 C22B C23B 109.7(7) . . ?
C21 C22B C24B 102.6(10) . . ?
C24B C22B C23B 108.1(12) . . ?
C25B C22B C21 115.3(5) . . ?
C25B C22B C23B 108.8(8) . . ?
C25B C22B C24B 112.0(12) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 O12 Tb1 93.03(16) . . ?
C26 O13 Tb1 92.22(17) . . ?
O12 C26 Tb1 60.28(14) . . ?
O12 C26 O13 121.0(3) . . ?
O12 C26 C27A 112.2(3) . . ?
O12 C26 C27B 124.3(3) . . ?
O13 C26 Tb1 61.03(14) . . ?
O13 C26 C27A 126.4(4) . . ?
O13 C26 C27B 114.5(3) . . ?
C27A C26 Tb1 165.2(3) . . ?
C27B C26 Tb1 175.2(3) . . ?
C26 C27A C28 108.1(4) . . ?
C26 C27A C30A 106.7(5) . . ?
C29A C27A C26 110.9(5) . . ?
C29A C27A C28 115.6(5) . . ?
C29A C27A C30A 110.6(6) . . ?
C30A C27A C28 104.4(5) . . ?
C27A C28 H28A 109.5 . . ?
C27A C28 H28B 109.5 . . ?
C27A C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27B C28 H28D 109.5 . . ?
C27B C28 H28E 109.5 . . ?
C27B C28 H28F 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C27B C26 107.6(4) . . ?
C29B C27B C26 103.9(5) . . ?
C29B C27B C28 106.1(5) . . ?
C30B C27B C26 114.3(5) . . ?
C30B C27B C28 114.0(5) . . ?
C30B C27B C29B 110.1(5) . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N31A C31A C32A 176.9(11) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N31B C31B C32B 179.6(14) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C42 C41 H41 120.7 2_656 . ?
C42 C41 H41 120.7 . . ?
C42 C41 C42 118.7(9) 2_656 . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C45 C42 C41 107.1(10) . . ?
C45 C42 C43 132.1(12) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C43 119.4(7) 2_656 . ?
C43 C44 H44 120.3 2_656 . ?
C43 C44 H44 120.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O9 0.95 2.21 3.110(5) 157.1 . yes
O3B H3B O11 0.95 2.05 2.807(5) 135.2 7_556 yes
O5A H5A O11 0.95 1.98 2.753(6) 137.5 7_556 yes
O5B H5B O7 0.95 2.22 3.121(5) 156.8 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7-mn4tb2
_database_code_depnum_ccdc_archive 'CCDC 1560615'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Tb2, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Mn4 N9 O28 Tb2'
_chemical_formula_weight         1892.10
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8658(12)
_cell_length_b                   13.9234(10)
_cell_length_c                   22.4690(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.422(4)
_cell_angle_gamma                90
_cell_volume                     7534.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31447
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.69
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.958
_diffrn_reflns_theta_min         1.689
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  "Stoe IPDS II'"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7529
_reflns_number_total             9006
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9006
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3B-H3BA
 0.88 with sigma of 0.04
 O3B-H3BA = O3A-H3BA = O5-H5
 0.88 with sigma of 0.02
 O3B-C6B \\sim O3A-C6A
 with sigma of 0.02
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
3. Rigid bond restraints
 C5, C6A, C6B, O3B, O3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 N31, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C5, C6A, C6B, O3B, O3A, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H5AA(0.5) H5AB(0.5) H5BC(0.5) H5BD(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) O3B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) O3A(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.18073(2) 0.33145(2) 0.38179(2) 0.02170(4) Uani 1 1 d . . . . .
Mn1 Mn 0.29769(2) 0.30295(3) 0.49196(2) 0.02147(8) Uani 1 1 d . . . . .
Mn2 Mn 0.26808(2) 0.10740(3) 0.41805(2) 0.02407(9) Uani 1 1 d . U . . .
O1 O 0.22063(7) 0.32355(13) 0.48697(8) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.30346(11) 0.10360(18) 0.32857(12) 0.0313(5) Uani 1 1 d . U . . .
C1 C 0.26572(15) 0.0440(2) 0.28154(14) 0.0370(7) Uani 1 1 d . . . . .
H1A H 0.286050 0.021120 0.251570 0.044 Uiso 1 1 calc R . . . .
H1B H 0.234377 0.084236 0.259058 0.044 Uiso 1 1 calc R . . . .
C2 C 0.24288(14) -0.0420(2) 0.30878(14) 0.0351(7) Uani 1 1 d . . . . .
H2A H 0.215711 -0.076024 0.275808 0.042 Uiso 1 1 calc R . . . .
H2B H 0.273572 -0.087038 0.326192 0.042 Uiso 1 1 calc R . . . .
N2 N 0.21556(11) -0.01317(18) 0.35752(11) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.30247(13) 0.2047(2) 0.30669(14) 0.0320(6) Uani 1 1 d . . . . .
H3A H 0.266163 0.217664 0.277632 0.038 Uiso 1 1 calc R . . . .
H3B H 0.331686 0.213178 0.284187 0.038 Uiso 1 1 calc R . . . .
C4 C 0.31173(12) 0.2770(2) 0.35899(13) 0.0278(6) Uani 1 1 d . . . . .
H4A H 0.350179 0.271230 0.384760 0.033 Uiso 1 1 calc R . . . .
H4B H 0.306647 0.342948 0.342070 0.033 Uiso 1 1 calc R . . . .
O2 O 0.27335(7) 0.25985(13) 0.39556(8) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.36046(16) 0.0652(3) 0.34501(17) 0.0518(10) Uani 1 1 d D U . . .
H5AA H 0.359087 -0.002793 0.331854 0.062 Uiso 0.5 1 calc R . . A 1
H5AB H 0.382572 0.100699 0.321161 0.062 Uiso 0.5 1 calc R . . A 1
H5BC H 0.386495 0.118511 0.343685 0.062 Uiso 0.5 1 calc R . . B 2
H5BD H 0.364108 0.017864 0.313374 0.062 Uiso 0.5 1 calc R . . B 2
C6A C 0.3890(3) 0.0698(7) 0.4082(3) 0.0465(17) Uani 0.5 1 d D U . C 1
H6AA H 0.419426 0.022061 0.416560 0.056 Uiso 0.5 1 calc R . . C 1
H6AB H 0.405770 0.134277 0.417307 0.056 Uiso 0.5 1 calc R . . C 1
O3B O 0.3636(5) 0.0817(7) 0.4510(5) 0.0349(19) Uani 0.5 1 d D U . C 2
H3BA H 0.3711(14) 0.055(3) 0.4868(8) 0.042 Uiso 1 1 d DR . . . .
C6B C 0.3777(3) 0.0185(5) 0.4061(3) 0.0333(14) Uani 0.5 1 d D U . C 2
H6BA H 0.358355 -0.043757 0.405466 0.040 Uiso 0.5 1 calc R . . C 2
H6BB H 0.418205 0.006428 0.416902 0.040 Uiso 0.5 1 calc R . . C 2
O3A O 0.3536(5) 0.0518(8) 0.4479(5) 0.038(2) Uani 0.5 1 d D U . C 1
C7 C 0.16117(13) 0.0341(2) 0.33236(14) 0.0319(6) Uani 1 1 d . . . . .
H7A H 0.132787 -0.015382 0.315814 0.038 Uiso 1 1 calc R . . . .
H7B H 0.163904 0.077019 0.298112 0.038 Uiso 1 1 calc R . . . .
C8 C 0.14314(12) 0.0923(2) 0.38142(14) 0.0291(6) Uani 1 1 d . . . . .
H8A H 0.107785 0.125581 0.362777 0.035 Uiso 1 1 calc R . . . .
H8B H 0.136725 0.048530 0.413701 0.035 Uiso 1 1 calc R . . . .
O4 O 0.18437(7) 0.16119(14) 0.40835(9) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.20887(13) -0.0988(2) 0.39390(15) 0.0333(6) Uani 1 1 d . . . . .
H9A H 0.202000 -0.155868 0.366788 0.040 Uiso 1 1 calc R . . . .
H9B H 0.176311 -0.089926 0.411258 0.040 Uiso 1 1 calc R . . . .
C10 C 0.26018(14) -0.1153(2) 0.44554(15) 0.0344(7) Uani 1 1 d . . . . .
H10A H 0.254483 -0.169765 0.471662 0.041 Uiso 1 1 calc R . . . .
H10B H 0.292690 -0.129390 0.428986 0.041 Uiso 1 1 calc R . . . .
O5 O 0.26819(11) -0.02856(16) 0.47965(11) 0.0419(5) Uani 1 1 d D . . . .
H5 H 0.2981(11) -0.028(3) 0.5096(14) 0.050 Uiso 1 1 d DR . . . .
O6 O 0.31632(8) 0.43305(15) 0.46915(9) 0.0298(4) Uani 1 1 d . . . . .
O7 O 0.24348(8) 0.46088(14) 0.38971(9) 0.0293(4) Uani 1 1 d . . . . .
C11 C 0.28941(12) 0.4835(2) 0.42413(13) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.31790(12) 0.5752(2) 0.40948(14) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.35710(16) 0.6176(3) 0.46702(16) 0.0445(8) Uani 1 1 d . . . . .
H13A H 0.385120 0.569617 0.485602 0.067 Uiso 1 1 calc R . . . .
H13B H 0.375506 0.674518 0.455727 0.067 Uiso 1 1 calc R . . . .
H13C H 0.335798 0.635663 0.496570 0.067 Uiso 1 1 calc R . . . .
C14 C 0.35182(14) 0.5454(2) 0.36381(16) 0.0376(7) Uani 1 1 d . . . . .
H14A H 0.379776 0.497812 0.383123 0.056 Uiso 1 1 calc R . . . .
H14B H 0.326961 0.517431 0.327084 0.056 Uiso 1 1 calc R . . . .
H14C H 0.370308 0.601948 0.352128 0.056 Uiso 1 1 calc R . . . .
C15 C 0.27403(15) 0.6495(2) 0.38015(16) 0.0386(7) Uani 1 1 d . . . . .
H15A H 0.249064 0.621968 0.343344 0.058 Uiso 1 1 calc R . . . .
H15B H 0.252591 0.667653 0.409563 0.058 Uiso 1 1 calc R . . . .
H15C H 0.292299 0.706507 0.368720 0.058 Uiso 1 1 calc R . . . .
O8 O 0.37636(8) 0.27657(17) 0.49928(9) 0.0328(5) Uani 1 1 d . . . . .
O9 O 0.40435(8) 0.20597(15) 0.59127(9) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.41339(11) 0.2444(2) 0.54440(13) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.47353(12) 0.2584(3) 0.54058(15) 0.0365(7) Uani 1 1 d . . . . .
C18 C 0.50685(19) 0.1679(4) 0.5610(3) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.491474 0.115072 0.533126 0.144 Uiso 1 1 calc R . . . .
H18B H 0.545631 0.178662 0.560336 0.144 Uiso 1 1 calc R . . . .
H18C H 0.504979 0.151333 0.602867 0.144 Uiso 1 1 calc R . . . .
C19 C 0.47686(19) 0.2846(5) 0.4761(2) 0.0821(17) Uani 1 1 d . . . . .
H19A H 0.461982 0.231795 0.448030 0.123 Uiso 1 1 calc R . . . .
H19B H 0.455060 0.342886 0.462821 0.123 Uiso 1 1 calc R . . . .
H19C H 0.515677 0.296156 0.475877 0.123 Uiso 1 1 calc R . . . .
C20 C 0.4966(2) 0.3407(5) 0.5831(3) 0.108(3) Uani 1 1 d . . . . .
H20A H 0.494728 0.324694 0.624989 0.162 Uiso 1 1 calc R . . . .
H20B H 0.535379 0.352027 0.582456 0.162 Uiso 1 1 calc R . . . .
H20C H 0.474762 0.398757 0.569400 0.162 Uiso 1 1 calc R . . . .
O10 O 0.11867(9) 0.45637(16) 0.33054(10) 0.0358(5) Uani 1 1 d . . . . .
O11 O 0.14326(9) 0.48044(15) 0.43034(10) 0.0333(5) Uani 1 1 d . . . . .
C21 C 0.11782(12) 0.5076(2) 0.37631(14) 0.0295(6) Uani 1 1 d . . . . .
C22 C 0.08563(14) 0.6020(2) 0.36754(15) 0.0374(7) Uani 1 1 d . . . . .
C23 C 0.02602(17) 0.5781(4) 0.3659(3) 0.0743(14) Uani 1 1 d . . . . .
H23A H 0.024273 0.548107 0.404813 0.111 Uiso 1 1 calc R . . . .
H23B H 0.003843 0.637124 0.359803 0.111 Uiso 1 1 calc R . . . .
H23C H 0.011271 0.533588 0.331964 0.111 Uiso 1 1 calc R . . . .
C24 C 0.1090(2) 0.6703(3) 0.4210(2) 0.0610(11) Uani 1 1 d . . . . .
H24A H 0.147699 0.685762 0.421989 0.092 Uiso 1 1 calc R . . . .
H24B H 0.087004 0.729521 0.415539 0.092 Uiso 1 1 calc R . . . .
H24C H 0.107386 0.639551 0.459723 0.092 Uiso 1 1 calc R . . . .
C25 C 0.0900(3) 0.6488(4) 0.3077(2) 0.0816(18) Uani 1 1 d . . . . .
H25A H 0.128942 0.663650 0.309843 0.122 Uiso 1 1 calc R . . . .
H25B H 0.075604 0.604728 0.273427 0.122 Uiso 1 1 calc R . . . .
H25C H 0.068176 0.708264 0.301267 0.122 Uiso 1 1 calc R . . . .
N3 N 0.15373(11) 0.30137(18) 0.24927(11) 0.0312(5) Uani 1 1 d . . . . .
O12 O 0.12949(9) 0.25482(16) 0.28367(10) 0.0372(5) Uani 1 1 d . . . . .
O13 O 0.19580(9) 0.34952(16) 0.27654(10) 0.0353(5) Uani 1 1 d . . . . .
O14 O 0.13762(12) 0.2996(2) 0.19330(11) 0.0537(7) Uani 1 1 d . . . . .
N31 N 0.4214(3) 0.3417(5) 0.2914(4) 0.144(3) Uani 1 1 d . U . . .
C31 C 0.4616(3) 0.3769(4) 0.3138(3) 0.0851(17) Uani 1 1 d . U . . .
C32 C 0.5141(3) 0.4213(4) 0.3423(3) 0.0914(17) Uani 1 1 d . U . . .
H32A H 0.544415 0.378261 0.339051 0.137 Uiso 1 1 calc GR . . . .
H32B H 0.516064 0.433695 0.385730 0.137 Uiso 1 1 calc GR . . . .
H32C H 0.517422 0.482014 0.321496 0.137 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6235(5) 0.250000 0.0829(18) Uani 1 2 d S T P . .
C33 C 0.500000 0.7048(5) 0.250000 0.0595(15) Uani 1 2 d S T P . .
C34 C 0.500000 0.8085(5) 0.250000 0.0680(17) Uani 1 2 d S T P . .
H34A H 0.503456 0.831930 0.209998 0.102 Uiso 0.5 1 calc GR . . . .
H34B H 0.531363 0.831931 0.282329 0.102 Uiso 0.5 1 calc GR . . . .
H34C H 0.465181 0.831930 0.257672 0.102 Uiso 0.5 1 calc GR . . . .


_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 O1 2.3266(18) . ?
Tb1 O2 2.4574(18) . ?
Tb1 O4 2.4408(19) . ?
Tb1 O7 2.3612(19) . ?
Tb1 O9 2.3984(19) 7_556 ?
Tb1 O10 2.418(2) . ?
Tb1 O11 2.621(2) . ?
Tb1 O12 2.495(2) . ?
Tb1 O13 2.498(2) . ?
Mn1 O1 1.9082(19) 7_556 ?
Mn1 O1 1.9131(18) . ?
Mn1 O2 2.1828(19) . ?
Mn1 O4 2.2288(19) 7_556 ?
Mn1 O6 1.969(2) . ?
Mn1 O8 1.956(2) . ?
Mn2 O1 2.2934(18) 7_556 ?
Mn2 N1 2.387(2) . ?
Mn2 N2 2.343(3) . ?
Mn2 O2 2.1934(19) . ?
Mn2 O3B 2.332(13) . ?
Mn2 O3A 2.206(13) . ?
Mn2 O4 2.1715(18) . ?
Mn2 O5 2.345(2) . ?
N1 C1 1.480(4) . ?
N1 C3 1.490(4) . ?
N1 C5 1.473(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.481(4) . ?
N2 C7 1.484(4) . ?
N2 C9 1.478(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.426(3) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.422(8) . ?
C5 C6B 1.483(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.421(10) . ?
O3B H3BA 0.865(16) . ?
O3B C6B 1.445(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O3A H3BA 0.873(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.424(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.418(4) . ?
O5 H5 0.870(17) . ?
O6 C11 1.276(4) . ?
O7 C11 1.250(3) . ?
C11 C12 1.535(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.539(4) . ?
C12 C15 1.528(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.269(4) . ?
O9 C16 1.251(3) . ?
C16 C17 1.532(4) . ?
C17 C18 1.516(6) . ?
C17 C19 1.515(5) . ?
C17 C20 1.510(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.256(4) . ?
O11 C21 1.278(4) . ?
C21 C22 1.526(4) . ?
C22 C23 1.511(5) . ?
C22 C24 1.529(5) . ?
C22 C25 1.522(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.270(3) . ?
N3 O13 1.265(3) . ?
N3 O14 1.221(3) . ?
N31 C31 1.115(8) . ?
C31 C32 1.441(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.132(9) . ?
C33 C34 1.443(10) . ?
C34 H34A 0.9800 . ?
C34 H34A 0.9801 2_655 ?
C34 H34B 0.9800 . ?
C34 H34B 0.9800 2_655 ?
C34 H34C 0.9800(10) 2_655 ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 72.77(6) . . ?
O1 Tb1 O4 74.05(6) . . ?
O1 Tb1 O7 81.55(7) . . ?
O1 Tb1 O9 85.02(7) . 7_556 ?
O1 Tb1 O10 125.29(7) . . ?
O1 Tb1 O11 73.77(6) . . ?
O1 Tb1 O12 150.71(7) . . ?
O1 Tb1 O13 147.14(6) . . ?
O2 Tb1 O11 133.47(6) . . ?
O2 Tb1 O12 101.20(7) . . ?
O2 Tb1 O13 78.65(7) . . ?
O4 Tb1 O2 66.34(6) . . ?
O4 Tb1 O11 131.48(6) . . ?
O4 Tb1 O12 77.31(7) . . ?
O4 Tb1 O13 108.92(7) . . ?
O7 Tb1 O2 73.69(6) . . ?
O7 Tb1 O4 137.68(7) . . ?
O7 Tb1 O9 139.00(7) . 7_556 ?
O7 Tb1 O10 79.53(7) . . ?
O7 Tb1 O11 70.20(7) . . ?
O7 Tb1 O12 125.14(7) . . ?
O7 Tb1 O13 75.07(7) . . ?
O9 Tb1 O2 137.57(6) 7_556 . ?
O9 Tb1 O4 73.05(7) 7_556 . ?
O9 Tb1 O10 77.17(7) 7_556 . ?
O9 Tb1 O11 68.87(7) 7_556 . ?
O9 Tb1 O12 80.88(7) 7_556 . ?
O9 Tb1 O13 127.64(7) 7_556 . ?
O10 Tb1 O2 144.95(7) . . ?
O10 Tb1 O4 142.69(7) . . ?
O10 Tb1 O11 51.54(7) . . ?
O10 Tb1 O12 76.22(8) . . ?
O10 Tb1 O13 72.84(7) . . ?
O12 Tb1 O11 123.37(7) . . ?
O12 Tb1 O13 50.97(7) . . ?
O13 Tb1 O11 117.85(7) . . ?
O1 Mn1 O1 81.69(8) 7_556 . ?
O1 Mn1 O2 88.18(7) 7_556 . ?
O1 Mn1 O2 87.53(7) . . ?
O1 Mn1 O4 88.41(7) . 7_556 ?
O1 Mn1 O4 87.58(7) 7_556 7_556 ?
O1 Mn1 O6 179.31(9) 7_556 . ?
O1 Mn1 O6 98.27(8) . . ?
O1 Mn1 O8 95.81(9) 7_556 . ?
O1 Mn1 O8 177.38(9) . . ?
O2 Mn1 O4 174.51(7) . 7_556 ?
O6 Mn1 O2 91.13(8) . . ?
O6 Mn1 O4 93.11(8) . 7_556 ?
O8 Mn1 O2 93.22(8) . . ?
O8 Mn1 O4 90.68(8) . 7_556 ?
O8 Mn1 O6 84.23(9) . . ?
O1 Mn2 N1 143.86(8) 7_556 . ?
O1 Mn2 N2 139.64(8) 7_556 . ?
O1 Mn2 O3B 83.7(2) 7_556 . ?
O1 Mn2 O5 78.89(7) 7_556 . ?
N2 Mn2 N1 76.37(9) . . ?
N2 Mn2 O5 71.50(8) . . ?
O2 Mn2 O1 78.94(7) . 7_556 ?
O2 Mn2 N1 76.81(8) . . ?
O2 Mn2 N2 128.06(8) . . ?
O2 Mn2 O3B 96.1(2) . . ?
O2 Mn2 O3A 107.5(2) . . ?
O2 Mn2 O5 157.81(8) . . ?
O3B Mn2 N1 72.8(3) . . ?
O3B Mn2 N2 116.8(2) . . ?
O3B Mn2 O5 80.7(2) . . ?
O3A Mn2 O1 88.8(2) . 7_556 ?
O3A Mn2 N1 73.7(3) . . ?
O3A Mn2 N2 106.3(2) . . ?
O3A Mn2 O5 71.2(3) . . ?
O4 Mn2 O1 80.85(7) . 7_556 ?
O4 Mn2 N1 117.92(8) . . ?
O4 Mn2 N2 78.88(8) . . ?
O4 Mn2 O2 75.76(7) . . ?
O4 Mn2 O3B 163.7(2) . . ?
O4 Mn2 O3A 168.4(3) . . ?
O4 Mn2 O5 101.41(8) . . ?
O5 Mn2 N1 122.19(9) . . ?
Mn1 O1 Tb1 103.54(8) . . ?
Mn1 O1 Tb1 103.18(8) 7_556 . ?
Mn1 O1 Mn1 98.31(8) 7_556 . ?
Mn1 O1 Mn2 97.90(8) 7_556 7_556 ?
Mn1 O1 Mn2 96.87(8) . 7_556 ?
Mn2 O1 Tb1 147.98(9) 7_556 . ?
C1 N1 Mn2 108.21(18) . . ?
C1 N1 C3 109.8(2) . . ?
C3 N1 Mn2 106.12(16) . . ?
C5 N1 Mn2 109.28(19) . . ?
C5 N1 C1 112.0(3) . . ?
C5 N1 C3 111.2(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.9(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 111.8(2) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C2 N2 Mn2 109.36(18) . . ?
C2 N2 C7 112.4(2) . . ?
C7 N2 Mn2 103.11(17) . . ?
C9 N2 Mn2 112.34(18) . . ?
C9 N2 C2 109.0(2) . . ?
C9 N2 C7 110.6(2) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.6(2) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.9(2) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Tb1 91.89(6) . . ?
Mn1 O2 Mn2 93.16(7) . . ?
Mn2 O2 Tb1 108.28(7) . . ?
C4 O2 Tb1 126.89(16) . . ?
C4 O2 Mn1 117.77(16) . . ?
C4 O2 Mn2 112.44(16) . . ?
N1 C5 H5AA 108.2 . . ?
N1 C5 H5AB 108.2 . . ?
N1 C5 H5BC 108.4 . . ?
N1 C5 H5BD 108.4 . . ?
N1 C5 C6B 115.4(4) . . ?
H5AA C5 H5AB 107.4 . . ?
H5BC C5 H5BD 107.5 . . ?
C6A C5 N1 116.3(4) . . ?
C6A C5 H5AA 108.2 . . ?
C6A C5 H5AB 108.2 . . ?
C6B C5 H5BC 108.4 . . ?
C6B C5 H5BD 108.4 . . ?
C5 C6A H6AA 109.0 . . ?
C5 C6A H6AB 109.0 . . ?
H6AA C6A H6AB 107.8 . . ?
O3A C6A C5 112.8(7) . . ?
O3A C6A H6AA 109.0 . . ?
O3A C6A H6AB 109.0 . . ?
Mn2 O3B H3BA 109(3) . . ?
C6B O3B Mn2 106.1(7) . . ?
C6B O3B H3BA 110(3) . . ?
C5 C6B H6BA 110.0 . . ?
C5 C6B H6BB 110.0 . . ?
O3B C6B C5 108.3(7) . . ?
O3B C6B H6BA 110.0 . . ?
O3B C6B H6BB 110.0 . . ?
H6BA C6B H6BB 108.4 . . ?
Mn2 O3A H3BA 119(3) . . ?
C6A O3A Mn2 116.5(8) . . ?
C6A O3A H3BA 113(2) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.4(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.8(2) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
Mn1 O4 Tb1 90.81(7) 7_556 . ?
Mn2 O4 Tb1 109.61(7) . . ?
Mn2 O4 Mn1 91.69(7) . 7_556 ?
C8 O4 Tb1 124.86(17) . . ?
C8 O4 Mn1 121.38(16) . 7_556 ?
C8 O4 Mn2 112.38(16) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.9(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.2(2) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 109(3) . . ?
C10 O5 Mn2 112.93(18) . . ?
C10 O5 H5 114(3) . . ?
C11 O6 Mn1 127.04(18) . . ?
C11 O7 Tb1 136.39(18) . . ?
O6 C11 C12 116.7(2) . . ?
O7 C11 O6 124.7(3) . . ?
O7 C11 C12 118.5(3) . . ?
C11 C12 C14 106.1(2) . . ?
C13 C12 C11 111.7(2) . . ?
C13 C12 C14 109.1(3) . . ?
C15 C12 C11 109.7(2) . . ?
C15 C12 C13 109.9(3) . . ?
C15 C12 C14 110.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 130.14(18) . . ?
C16 O9 Tb1 131.33(18) . 7_556 ?
O8 C16 C17 115.8(3) . . ?
O9 C16 O8 125.2(3) . . ?
O9 C16 C17 119.0(3) . . ?
C18 C17 C16 110.1(3) . . ?
C19 C17 C16 111.8(3) . . ?
C19 C17 C18 109.5(4) . . ?
C20 C17 C16 106.5(3) . . ?
C20 C17 C18 110.3(5) . . ?
C20 C17 C19 108.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Tb1 99.06(18) . . ?
C21 O11 Tb1 88.98(17) . . ?
O10 C21 Tb1 55.57(15) . . ?
O10 C21 O11 120.3(3) . . ?
O10 C21 C22 119.9(3) . . ?
O11 C21 Tb1 64.82(15) . . ?
O11 C21 C22 119.8(3) . . ?
C22 C21 Tb1 174.7(2) . . ?
C21 C22 C24 110.5(3) . . ?
C23 C22 C21 107.1(3) . . ?
C23 C22 C24 109.6(3) . . ?
C23 C22 C25 111.0(4) . . ?
C25 C22 C21 109.4(3) . . ?
C25 C22 C24 109.3(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Tb1 58.34(14) . . ?
O13 N3 Tb1 58.45(13) . . ?
O13 N3 O12 115.9(2) . . ?
O14 N3 Tb1 171.1(2) . . ?
O14 N3 O12 122.2(3) . . ?
O14 N3 O13 122.0(3) . . ?
N3 O12 Tb1 95.98(16) . . ?
N3 O13 Tb1 95.99(16) . . ?
N31 C31 C32 179.0(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.472(7) . 2_655 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34B 109.473(4) . 2_655 ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34C 109.47(3) . 2_655 ?
H34A C34 H34A 141.1 . 2_655 ?
H34A C34 H34B 109.5 2_655 2_655 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34B 56.2 . 2_655 ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 2_655 2_655 ?
H34A C34 H34C 56.3 . 2_655 ?
H34B C34 H34A 56.3 . 2_655 ?
H34B C34 H34B 141.1 . 2_655 ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 2_655 2_655 ?
H34B C34 H34C 56.2 . 2_655 ?
H34C C34 H34A 56.2 . 2_655 ?
H34C C34 H34B 56.3 . 2_655 ?
H34C C34 H34C 141.1 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3B H3BA O11 0.865(16) 2.04(2) 2.849(10) 155(4) 7_556 yes
O5 H5 O11 0.870(17) 1.85(2) 2.677(3) 159(4) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_18-mn4pr2
_database_code_depnum_ccdc_archive 'CCDC 1560626'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H116 Mn4 N4 O26 Pr2, 2(C2 H3 N), C7 H8, H2 O'
_chemical_formula_sum            'C71 H132 Mn4 N6 O27 Pr2'
_chemical_formula_weight         2003.40
_chemical_melting_point          ?
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1710(7)
_cell_length_b                   14.5793(4)
_cell_length_c                   22.0369(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.650(1)
_cell_angle_gamma                90
_cell_volume                     8720.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0400 before and 0.0201 after correction.
The Ratio of minimum to maximum transmission is 0.8573.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.247
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9026
_reflns_number_total             9868
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+13.2495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C12-C13A \\sim C12-C13B \\sim C12-C13C \\sim C12-C14A \\sim C12-C14B \\sim
C12-C14C \\sim C12-C15A ~
 C12-C15B \\sim C12-C15C
 with sigma of 0.02
 C13A-C14A \\sim C14A-C15A \\sim C15A-C13A
 with sigma of 0.02
 C13B-C14B \\sim C14B-C15B \\sim C15B-C13B
 with sigma of 0.02
 C13C-C14C \\sim C14C-C15C \\sim C15C-C13C
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 O5A-C10A \\sim O5B-C10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32B)
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31B, C31B, C32B, C32A, C31A, N31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, N1A, N1B, C1A, C2A, C1B, C2B, N2A, N2B, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C23, C22B, C22A, C24A, C24B, C25A, C25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn2, O3A, O3B, C6B, C6A, C5B, C5A, N1A, N1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, N2B, C9A, C9B, C10A, C10B, O5B, O5A, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27B, C30B, C28B, C29B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27A, C30A, C29A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21, C22B, C23, C24B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22A, C23, C24A, C25A}
{C26, C27B, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27A, C28A, C29A, C30A}
{N31B, C31B, C32B} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31A, C31A, C32A}
6. Others
 Fixed Sof: N1A(0.55) C1A(0.55) H1AA(0.55) H1AB(0.55) C2A(0.55) H2AA(0.55)
 H2AB(0.55) N2A(0.55) N1B(0.45) C1B(0.45) H1BA(0.45) H1BB(0.45) C2B(0.45)
 H2BA(0.45) H2BB(0.45) N2B(0.45) H3AA(0.55) H3AB(0.55) H3BC(0.45) H3BD(0.45)
 C5A(0.55) H5AA(0.55) H5AB(0.55) C6A(0.55) H6AA(0.55) H6AB(0.55) O3A(0.55)
 H3A(0.55) C5B(0.45) H5BA(0.45) H5BB(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45)
 O3B(0.45) H3B(0.45) H7AA(0.55) H7AB(0.55) H7BC(0.45) H7BD(0.45) C9A(0.55)
 H9AA(0.55) H9AB(0.55) C10A(0.55) H10A(0.55) H10B(0.55) O5A(0.55) H5A(0.55)
 C9B(0.45) H9BA(0.45) H9BB(0.45) C10B(0.45) H10C(0.45) H10D(0.45) O5B(0.45)
 H5B(0.45) C13A(0.48) H13A(0.48) H13B(0.48) H13C(0.48) C14A(0.48) H14A(0.48)
 H14B(0.48) H14C(0.48) C15A(0.48) H15A(0.48) H15B(0.48) H15C(0.48) C14B(0.22)
 H14D(0.22) H14E(0.22) H14F(0.22) C13B(0.22) H13D(0.22) H13E(0.22) H13F(0.22)
 C15B(0.22) H15D(0.22) H15E(0.22) H15F(0.22) C13C(0.3) H13G(0.3) H13H(0.3)
 H13I(0.3) C14C(0.3) H14G(0.3) H14H(0.3) H14I(0.3) C15C(0.3) H15G(0.3)
 H15H(0.3) H15I(0.3) C22A(0.44) H23A(0.44) H23B(0.44) H23C(0.44) H23D(0.56)
 H23E(0.56) H23F(0.56) C24A(0.44) H24A(0.44) H24B(0.44) H24C(0.44) C25A(0.44)
 H25A(0.44) H25B(0.44) H25C(0.44) C22B(0.56) C24B(0.56) H24D(0.56) H24E(0.56)
 H24F(0.56) C25B(0.56) H25D(0.56) H25E(0.56) H25F(0.56) C27A(0.5) C28A(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C27B(0.5) C28B(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30B(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5) N31A(0.58) C31A(0.58) C32A(0.58) H32A(0.58)
 H32B(0.58) H32C(0.58) N31B(0.42) C31B(0.42) C32B(0.42) H32D(0.42) H32E(0.42)
 H32F(0.42) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) H45(0.5) C46(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 O51B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
  C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
7.b Me refined with riding coordinates:
 C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C14B(H14D,
 H14E,H14F), C13B(H13D,H13E,H13F), C15B(H15D,H15E,H15F), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C24B(H24D,H24E,H24F), C25B(H25D,
 H25E,H25F), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F)
7.c Aromatic/amide H refined with riding coordinates:
 O3A(H3A), O3B(H3B), O5A(H5A), O5B(H5B), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45)
7.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
7.e Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pr1 Pr 0.17958(2) 0.26343(2) 0.60722(2) 0.01693(4) Uani 1 1 d . . . . .
Mn1 Mn 0.25489(2) 0.34905(2) 0.49934(2) 0.01581(6) Uani 1 1 d . . . . .
Mn2 Mn 0.18076(2) 0.25991(2) 0.40134(2) 0.02511(8) Uani 1 1 d . U . . .
O1 O 0.20465(5) 0.25751(8) 0.50209(6) 0.0152(3) Uani 1 1 d . . . . .
N1A N 0.15891(13) 0.3777(3) 0.32751(16) 0.0209(7) Uani 0.55 1 d . U P A 1
C1A C 0.13208(14) 0.3333(3) 0.27579(17) 0.0277(8) Uani 0.55 1 d . U P A 1
H1AA H 0.132754 0.374061 0.239892 0.033 Uiso 0.55 1 calc R . P A 1
H1AB H 0.097224 0.324756 0.285774 0.033 Uiso 0.55 1 calc R . P A 1
C2A C 0.1539(3) 0.2414(4) 0.2601(3) 0.0288(14) Uani 0.55 1 d . U P A 1
H2AA H 0.133046 0.212658 0.227364 0.035 Uiso 0.55 1 calc R . P A 1
H2AB H 0.187049 0.251111 0.244537 0.035 Uiso 0.55 1 calc R . P A 1
N2A N 0.15785(16) 0.1781(3) 0.3129(2) 0.0226(8) Uani 0.55 1 d . U P A 1
N1B N 0.16857(16) 0.3394(3) 0.3087(2) 0.0238(9) Uani 0.45 1 d . U P A 2
C1B C 0.1607(4) 0.2758(5) 0.2571(4) 0.0308(17) Uani 0.45 1 d . U P A 2
H1BA H 0.193073 0.255066 0.243483 0.037 Uiso 0.45 1 calc R . P A 2
H1BB H 0.143768 0.308906 0.222909 0.037 Uiso 0.45 1 calc R . P A 2
C2B C 0.13016(19) 0.1923(4) 0.2731(2) 0.0279(10) Uani 0.45 1 d . U P A 2
H2BA H 0.096193 0.212183 0.280898 0.033 Uiso 0.45 1 calc R . P A 2
H2BB H 0.128388 0.149729 0.238069 0.033 Uiso 0.45 1 calc R . P A 2
N2B N 0.15082(18) 0.1437(4) 0.3266(2) 0.0210(10) Uani 0.45 1 d . U P A 2
C3 C 0.21010(9) 0.4071(2) 0.30692(11) 0.0397(6) Uani 1 1 d . U . . .
H3AA H 0.225076 0.357638 0.283103 0.048 Uiso 0.55 1 calc R . P A 1
H3AB H 0.207485 0.463061 0.281555 0.048 Uiso 0.55 1 calc R . P A 1
H3BC H 0.196085 0.466309 0.292543 0.048 Uiso 0.45 1 calc R . P A 2
H3BD H 0.232710 0.385827 0.275875 0.048 Uiso 0.45 1 calc R . P A 2
C4 C 0.24082(7) 0.42550(15) 0.36505(9) 0.0256(4) Uani 1 1 d . . . . .
H4A H 0.273491 0.449610 0.354878 0.031 Uiso 1 1 calc R . . . .
H4B H 0.224326 0.472424 0.389447 0.031 Uiso 1 1 calc R . . . .
O2 O 0.24699(5) 0.34335(10) 0.39966(6) 0.0204(3) Uani 1 1 d . . . . .
C5A C 0.12720(15) 0.4506(3) 0.3517(2) 0.0238(8) Uani 0.55 1 d . U P A 1
H5AA H 0.106197 0.477071 0.318197 0.029 Uiso 0.55 1 calc R . P A 1
H5AB H 0.148066 0.500316 0.369542 0.029 Uiso 0.55 1 calc R . P A 1
C6A C 0.09510(16) 0.4118(3) 0.3996(2) 0.0245(8) Uani 0.55 1 d . U P A 1
H6AA H 0.073826 0.460143 0.415918 0.029 Uiso 0.55 1 calc R . P A 1
H6AB H 0.073930 0.362000 0.382457 0.029 Uiso 0.55 1 calc R . P A 1
O3A O 0.12839(10) 0.3773(2) 0.44590(14) 0.0237(6) Uani 0.55 1 d . U P A 1
H3A H 0.130078 0.396451 0.487147 0.028 Uiso 0.55 1 calc R . P A 1
C5B C 0.12392(19) 0.3960(4) 0.3153(2) 0.0291(10) Uani 0.45 1 d . U P A 2
H5BA H 0.094584 0.359572 0.302093 0.035 Uiso 0.45 1 calc R . P A 2
H5BB H 0.125509 0.449887 0.288142 0.035 Uiso 0.45 1 calc R . P A 2
C6B C 0.1180(2) 0.4287(4) 0.3794(3) 0.0309(12) Uani 0.45 1 d . U P A 2
H6BA H 0.144280 0.472942 0.391342 0.037 Uiso 0.45 1 calc R . P A 2
H6BB H 0.085655 0.459127 0.382844 0.037 Uiso 0.45 1 calc R . P A 2
O3B O 0.12116(14) 0.3495(3) 0.41740(19) 0.0326(9) Uani 0.45 1 d . U P A 2
H3B H 0.098243 0.337637 0.447731 0.039 Uiso 0.45 1 calc R . P A 2
C7 C 0.19686(8) 0.10177(18) 0.30847(10) 0.0342(5) Uani 1 1 d . U . . .
H7AA H 0.180341 0.046242 0.291577 0.041 Uiso 0.55 1 calc R . P A 1
H7AB H 0.221209 0.121619 0.279095 0.041 Uiso 0.55 1 calc R . P A 1
H7BC H 0.216259 0.145918 0.285199 0.041 Uiso 0.45 1 calc R . P A 2
H7BD H 0.190039 0.046911 0.282978 0.041 Uiso 0.45 1 calc R . P A 2
C8 C 0.22462(8) 0.07534(15) 0.36734(9) 0.0264(4) Uani 1 1 d . . . . .
H8A H 0.203560 0.035725 0.391806 0.032 Uiso 1 1 calc R . . . .
H8B H 0.254576 0.040288 0.358142 0.032 Uiso 1 1 calc R . . . .
O4 O 0.23808(5) 0.15544(10) 0.40098(6) 0.0212(3) Uani 1 1 d . . . . .
C9A C 0.10991(15) 0.1348(3) 0.3225(2) 0.0308(9) Uani 0.55 1 d D U P A 1
H9AA H 0.107848 0.076899 0.299102 0.037 Uiso 0.55 1 calc R . P A 1
H9AB H 0.083519 0.175879 0.306044 0.037 Uiso 0.55 1 calc R . P A 1
C10A C 0.1005(2) 0.1142(4) 0.3875(2) 0.0314(10) Uani 0.55 1 d D U P A 1
H10A H 0.065470 0.097616 0.391470 0.038 Uiso 0.55 1 calc R . P A 1
H10B H 0.121114 0.061879 0.401850 0.038 Uiso 0.55 1 calc R . P A 1
O5A O 0.11213(13) 0.1928(2) 0.42258(16) 0.0286(7) Uani 0.55 1 d D U P A 1
H5A H 0.091581 0.214819 0.453136 0.034 Uiso 0.55 1 calc R . P A 1
C9B C 0.11266(16) 0.0837(4) 0.3515(3) 0.0246(9) Uani 0.45 1 d D U P A 2
H9BA H 0.128495 0.030901 0.372808 0.030 Uiso 0.45 1 calc R . P A 2
H9BB H 0.090788 0.059797 0.317954 0.030 Uiso 0.45 1 calc R . P A 2
C10B C 0.08215(19) 0.1392(5) 0.3962(3) 0.0309(15) Uani 0.45 1 d D U P A 2
H10C H 0.068063 0.195076 0.376681 0.037 Uiso 0.45 1 calc R . P A 2
H10D H 0.055144 0.101692 0.411878 0.037 Uiso 0.45 1 calc R . P A 2
O5B O 0.11840(14) 0.1620(3) 0.44403(18) 0.0212(8) Uani 0.45 1 d D U P A 2
H5B H 0.117947 0.142266 0.485079 0.025 Uiso 0.45 1 calc R . P A 2
O6 O 0.21221(6) 0.45827(10) 0.50426(7) 0.0336(4) Uani 1 1 d . . . . .
O7 O 0.16364(5) 0.42526(10) 0.58004(6) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.18188(7) 0.47972(14) 0.54413(9) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.16804(8) 0.58215(15) 0.54709(10) 0.0304(5) Uani 1 1 d D . . . .
C13A C 0.1317(2) 0.6060(4) 0.4935(2) 0.0321(11) Uiso 0.48 1 d D . P B 1
H13A H 0.145268 0.585002 0.455428 0.048 Uiso 0.48 1 calc R . P B 1
H13B H 0.100134 0.575488 0.499158 0.048 Uiso 0.48 1 calc R . P B 1
H13C H 0.126769 0.672502 0.491836 0.048 Uiso 0.48 1 calc R . P B 1
C14A C 0.1507(3) 0.6112(5) 0.6061(3) 0.0524(18) Uiso 0.48 1 d D . P B 1
H14A H 0.142592 0.676654 0.604608 0.079 Uiso 0.48 1 calc R . P B 1
H14B H 0.121225 0.575951 0.615327 0.079 Uiso 0.48 1 calc R . P B 1
H14C H 0.176573 0.600267 0.637659 0.079 Uiso 0.48 1 calc R . P B 1
C15A C 0.2162(2) 0.6418(4) 0.5325(3) 0.0266(12) Uiso 0.48 1 d D . P B 1
H15A H 0.228250 0.623109 0.493096 0.040 Uiso 0.48 1 calc R . P B 1
H15B H 0.207575 0.707065 0.531162 0.040 Uiso 0.48 1 calc R . P B 1
H15C H 0.242011 0.631426 0.564281 0.040 Uiso 0.48 1 calc R . P B 1
C14B C 0.1158(4) 0.5839(9) 0.5821(5) 0.045(3) Uiso 0.22 1 d D . P B 2
H14D H 0.091103 0.547284 0.559174 0.068 Uiso 0.22 1 calc R . P B 2
H14E H 0.121036 0.558225 0.623027 0.068 Uiso 0.22 1 calc R . P B 2
H14F H 0.104169 0.647331 0.585093 0.068 Uiso 0.22 1 calc R . P B 2
C13B C 0.1529(4) 0.6167(8) 0.4834(4) 0.039(3) Uiso 0.22 1 d D . P B 2
H13D H 0.129218 0.573915 0.464090 0.058 Uiso 0.22 1 calc R . P B 2
H13E H 0.137787 0.677408 0.486356 0.058 Uiso 0.22 1 calc R . P B 2
H13F H 0.182131 0.620800 0.459083 0.058 Uiso 0.22 1 calc R . P B 2
C15B C 0.2028(4) 0.6365(9) 0.5823(6) 0.055(3) Uiso 0.22 1 d D . P B 2
H15D H 0.209456 0.607381 0.621959 0.083 Uiso 0.22 1 calc R . P B 2
H15E H 0.233516 0.641313 0.560948 0.083 Uiso 0.22 1 calc R . P B 2
H15F H 0.189171 0.697921 0.588221 0.083 Uiso 0.22 1 calc R . P B 2
C13C C 0.2066(4) 0.6424(8) 0.5197(5) 0.049(3) Uiso 0.3 1 d D . P B 3
H13G H 0.238570 0.632121 0.541135 0.073 Uiso 0.3 1 calc R . P B 3
H13H H 0.209096 0.627099 0.476647 0.073 Uiso 0.3 1 calc R . P B 3
H13I H 0.197217 0.706933 0.523616 0.073 Uiso 0.3 1 calc R . P B 3
C14C C 0.1183(3) 0.5912(6) 0.5188(4) 0.0360(18) Uiso 0.3 1 d D . P B 3
H14G H 0.095774 0.550080 0.539157 0.054 Uiso 0.3 1 calc R . P B 3
H14H H 0.107031 0.654678 0.522688 0.054 Uiso 0.3 1 calc R . P B 3
H14I H 0.118910 0.574845 0.475720 0.054 Uiso 0.3 1 calc R . P B 3
C15C C 0.1659(3) 0.6076(5) 0.6171(3) 0.0213(15) Uiso 0.3 1 d D . P B 3
H15G H 0.198850 0.601916 0.636646 0.032 Uiso 0.3 1 calc R . P B 3
H15H H 0.154200 0.670835 0.621044 0.032 Uiso 0.3 1 calc R . P B 3
H15I H 0.143230 0.565798 0.636610 0.032 Uiso 0.3 1 calc R . P B 3
O8 O 0.30873(6) 0.44124(10) 0.49470(7) 0.0309(3) Uani 1 1 d . . . . .
O9 O 0.35248(5) 0.39020(10) 0.41862(6) 0.0253(3) Uani 1 1 d . . . . .
C16 C 0.34225(7) 0.44930(13) 0.45698(9) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.37155(8) 0.53958(14) 0.45735(10) 0.0260(4) Uani 1 1 d . . . . .
C18 C 0.35959(9) 0.60069(16) 0.51063(12) 0.0358(5) Uani 1 1 d . . . . .
H18A H 0.368310 0.568854 0.548793 0.054 Uiso 1 1 calc R . . . .
H18B H 0.378467 0.657805 0.508702 0.054 Uiso 1 1 calc R . . . .
H18C H 0.324285 0.614772 0.508724 0.054 Uiso 1 1 calc R . . . .
C19 C 0.42704(8) 0.51717(18) 0.46093(13) 0.0401(6) Uani 1 1 d . . . . .
H19A H 0.434939 0.477788 0.426674 0.060 Uiso 1 1 calc R . . . .
H19B H 0.446018 0.574199 0.459230 0.060 Uiso 1 1 calc R . . . .
H19C H 0.435451 0.485261 0.499153 0.060 Uiso 1 1 calc R . . . .
C20 C 0.35787(11) 0.58955(18) 0.39769(12) 0.0431(6) Uani 1 1 d . . . . .
H20A H 0.365555 0.550266 0.363306 0.065 Uiso 1 1 calc R . . . .
H20B H 0.322567 0.603640 0.395834 0.065 Uiso 1 1 calc R . . . .
H20C H 0.376749 0.646673 0.395812 0.065 Uiso 1 1 calc R . . . .
O10 O 0.19011(6) 0.33306(10) 0.71220(7) 0.0291(3) Uani 1 1 d . . . . .
O11 O 0.17849(6) 0.18383(11) 0.70900(7) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.18267(8) 0.25769(14) 0.73841(10) 0.0234(4) Uani 1 1 d D U . . .
C22A C 0.1726(3) 0.2713(6) 0.8065(4) 0.028(2) Uani 0.44 1 d D U P C 1
C23 C 0.21991(10) 0.3130(2) 0.83744(10) 0.0417(6) Uani 1 1 d D U . . .
H23A H 0.247937 0.272430 0.831003 0.062 Uiso 0.44 1 calc R . P C 1
H23B H 0.226199 0.373338 0.819758 0.062 Uiso 0.44 1 calc R . P C 1
H23C H 0.215481 0.319670 0.881105 0.062 Uiso 0.44 1 calc R . P C 1
H23D H 0.252954 0.292754 0.827440 0.062 Uiso 0.56 1 calc R . P C 2
H23E H 0.214177 0.375290 0.821918 0.062 Uiso 0.56 1 calc R . P C 2
H23F H 0.217216 0.312707 0.881634 0.062 Uiso 0.56 1 calc R . P C 2
C24A C 0.1252(3) 0.3251(5) 0.8118(3) 0.0389(15) Uani 0.44 1 d D U P C 1
H24A H 0.129094 0.386407 0.794381 0.058 Uiso 0.44 1 calc R . P C 1
H24B H 0.098204 0.293019 0.789638 0.058 Uiso 0.44 1 calc R . P C 1
H24C H 0.117580 0.330653 0.854651 0.058 Uiso 0.44 1 calc R . P C 1
C25A C 0.1672(3) 0.1752(5) 0.8335(3) 0.0422(17) Uani 0.44 1 d D U P C 1
H25A H 0.197987 0.141123 0.829846 0.063 Uiso 0.44 1 calc R . P C 1
H25B H 0.159700 0.180260 0.876444 0.063 Uiso 0.44 1 calc R . P C 1
H25C H 0.140324 0.142626 0.811431 0.063 Uiso 0.44 1 calc R . P C 1
C22B C 0.1812(2) 0.2476(5) 0.8081(3) 0.0224(14) Uani 0.56 1 d D U P C 2
C24B C 0.1314(2) 0.2834(4) 0.8256(3) 0.0375(12) Uani 0.56 1 d D U P C 2
H24D H 0.127361 0.346944 0.811779 0.056 Uiso 0.56 1 calc R . P C 2
H24E H 0.105243 0.245376 0.806485 0.056 Uiso 0.56 1 calc R . P C 2
H24F H 0.129268 0.280932 0.869861 0.056 Uiso 0.56 1 calc R . P C 2
C25B C 0.1875(2) 0.1480(4) 0.8298(3) 0.0324(11) Uani 0.56 1 d D U P C 2
H25D H 0.219671 0.124864 0.818522 0.049 Uiso 0.56 1 calc R . P C 2
H25E H 0.185394 0.145541 0.874051 0.049 Uiso 0.56 1 calc R . P C 2
H25F H 0.161369 0.109985 0.810676 0.049 Uiso 0.56 1 calc R . P C 2
O12 O 0.09997(5) 0.27639(13) 0.53437(7) 0.0335(4) Uani 1 1 d . . . . .
O13 O 0.08901(6) 0.28294(14) 0.63264(7) 0.0364(4) Uani 1 1 d . . . . .
C26 C 0.07227(8) 0.2862(2) 0.57896(11) 0.0413(6) Uani 1 1 d D U . . .
C27A C 0.01513(19) 0.2815(4) 0.5676(3) 0.0308(12) Uani 0.5 1 d D U P D 1
C28A C 0.0007(2) 0.3762(4) 0.5902(4) 0.0598(18) Uani 0.5 1 d D U P D 1
H28A H 0.009540 0.381335 0.633649 0.090 Uiso 0.5 1 calc R . P D 1
H28B H 0.018090 0.423324 0.567870 0.090 Uiso 0.5 1 calc R . P D 1
H28C H -0.034963 0.384641 0.583525 0.090 Uiso 0.5 1 calc R . P D 1
C29A C 0.0026(4) 0.2683(10) 0.5009(4) 0.083(4) Uani 0.5 1 d D U P D 1
H29A H 0.012600 0.206671 0.488687 0.124 Uiso 0.5 1 calc R . P D 1
H29B H -0.032986 0.275456 0.493190 0.124 Uiso 0.5 1 calc R . P D 1
H29C H 0.020068 0.314139 0.477535 0.124 Uiso 0.5 1 calc R . P D 1
C30A C -0.01118(17) 0.2080(4) 0.6034(3) 0.0501(14) Uani 0.5 1 d D U P D 1
H30A H -0.003222 0.216121 0.646901 0.075 Uiso 0.5 1 calc R . P D 1
H30B H -0.046857 0.213644 0.595601 0.075 Uiso 0.5 1 calc R . P D 1
H30C H -0.000352 0.147141 0.590686 0.075 Uiso 0.5 1 calc R . P D 1
C27B C 0.0191(2) 0.3258(4) 0.5631(3) 0.0359(13) Uani 0.5 1 d D U P D 2
C28B C -0.0079(2) 0.3408(6) 0.6221(3) 0.0625(19) Uani 0.5 1 d D U P D 2
H28D H 0.008628 0.389333 0.646116 0.094 Uiso 0.5 1 calc R . P D 2
H28E H -0.042088 0.358987 0.612100 0.094 Uiso 0.5 1 calc R . P D 2
H28F H -0.007614 0.283815 0.645649 0.094 Uiso 0.5 1 calc R . P D 2
C29B C -0.0045(3) 0.2516(7) 0.5236(6) 0.072(4) Uani 0.5 1 d D U P D 2
H29D H -0.004087 0.193488 0.545948 0.109 Uiso 0.5 1 calc R . P D 2
H29E H -0.038592 0.268648 0.512436 0.109 Uiso 0.5 1 calc R . P D 2
H29F H 0.013979 0.244560 0.486670 0.109 Uiso 0.5 1 calc R . P D 2
C30B C 0.01838(19) 0.4163(4) 0.5278(3) 0.0516(14) Uani 0.5 1 d D U P D 2
H30D H 0.033630 0.464639 0.553281 0.077 Uiso 0.5 1 calc R . P D 2
H30E H 0.036805 0.409099 0.490946 0.077 Uiso 0.5 1 calc R . P D 2
H30F H -0.015766 0.433187 0.516712 0.077 Uiso 0.5 1 calc R . P D 2
N31A N 0.0079(2) -0.0286(4) 0.6830(3) 0.0816(18) Uani 0.58 1 d D U P E 1
C31A C 0.03855(18) 0.0214(4) 0.6956(2) 0.0496(12) Uani 0.58 1 d D U P E 1
C32A C 0.0780(2) 0.0847(4) 0.7133(3) 0.0484(14) Uani 0.58 1 d D U P E 1
H32A H 0.103095 0.083545 0.682723 0.073 Uiso 0.58 1 calc GR . P E 1
H32B H 0.092880 0.066288 0.752746 0.073 Uiso 0.58 1 calc GR . P E 1
H32C H 0.064611 0.146857 0.716203 0.073 Uiso 0.58 1 calc GR . P E 1
N31B N -0.0230(2) 0.0602(5) 0.6531(3) 0.066(2) Uani 0.42 1 d D U P F 2
C31B C 0.0131(3) 0.0827(5) 0.6761(3) 0.0453(15) Uani 0.42 1 d D U P F 2
C32B C 0.0604(3) 0.1127(6) 0.7051(5) 0.0484(14) Uani 0.42 1 d D U P F 2
H32D H 0.058741 0.108768 0.749337 0.073 Uiso 0.42 1 calc GR . P F 2
H32E H 0.067035 0.176209 0.693430 0.073 Uiso 0.42 1 calc GR . P F 2
H32F H 0.086960 0.072988 0.691739 0.073 Uiso 0.42 1 calc GR . P F 2
C41 C -0.0031(3) 0.2510(3) 0.2688(3) 0.083(3) Uani 0.5 1 d . U P G -1
H41 H -0.002662 0.186140 0.272634 0.100 Uiso 0.5 1 calc R . P G -1
C42 C -0.0189(3) 0.3050(6) 0.3161(2) 0.081(3) Uani 0.5 1 d G U P G -1
H42 H -0.029219 0.276956 0.352333 0.097 Uiso 0.5 1 calc R . P G -1
C43 C -0.0196(4) 0.3999(5) 0.3105(4) 0.081(3) Uani 0.5 1 d G U P G -1
H43 H -0.030346 0.436815 0.342886 0.097 Uiso 0.5 1 calc R . P G -1
C44 C -0.0045(6) 0.4410(3) 0.2576(6) 0.077(3) Uani 0.5 1 d G U P G -1
H44 H -0.004916 0.505860 0.253739 0.093 Uiso 0.5 1 calc R . P G -1
C45 C 0.0113(4) 0.3870(6) 0.2102(4) 0.085(3) Uani 0.5 1 d G U P G -1
H45 H 0.021641 0.415047 0.174039 0.103 Uiso 0.5 1 calc R . P G -1
C46 C 0.0120(3) 0.2921(6) 0.2158(3) 0.085(3) Uani 0.5 1 d G U P G -1
C47 C 0.0263(3) 0.2407(9) 0.1638(5) 0.124(5) Uani 0.5 1 d . U P G -1
H47A H -0.002456 0.231847 0.135867 0.186 Uiso 0.5 1 calc GR . P G -1
H47B H 0.039200 0.180842 0.177007 0.186 Uiso 0.5 1 calc GR . P G -1
H47C H 0.051786 0.274427 0.143082 0.186 Uiso 0.5 1 calc GR . P G -1
O51B O 0.0999(2) 0.4435(4) 0.7113(2) 0.0782(14) Uiso 0.5 1 d . . P H 2


_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
Pr1 O1 2.4464(13) . ?
Pr1 O2 2.5408(13) 7_556 ?
Pr1 O4 2.5445(13) 7_556 ?
Pr1 O7 2.4675(15) . ?
Pr1 O9 2.4605(15) 7_556 ?
Pr1 O10 2.5305(14) . ?
Pr1 O11 2.5267(15) . ?
Pr1 O12 2.6400(15) . ?
Pr1 O13 2.5648(15) . ?
Mn1 O1 1.9121(13) . ?
Mn1 O1 1.9044(13) 7_556 ?
Mn1 O2 2.1987(13) . ?
Mn1 O4 2.1972(13) 7_556 ?
Mn1 O6 1.9757(15) . ?
Mn1 O8 1.9927(15) . ?
Mn2 O1 2.2844(14) . ?
Mn2 N1A 2.421(3) . ?
Mn2 N2A 2.345(5) . ?
Mn2 N1B 2.357(4) . ?
Mn2 N2B 2.474(5) . ?
Mn2 O2 2.1738(14) . ?
Mn2 O3A 2.459(3) . ?
Mn2 O3B 2.123(4) . ?
Mn2 O4 2.1787(14) . ?
Mn2 O5A 2.176(3) . ?
Mn2 O5B 2.437(4) . ?
N1A C1A 1.474(5) . ?
N1A C3 1.543(4) . ?
N1A C5A 1.483(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.511(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.485(8) . ?
N2A C7 1.543(5) . ?
N2A C9A 1.471(5) . ?
N1B C1B 1.474(10) . ?
N1B C3 1.501(5) . ?
N1B C5B 1.480(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.524(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.465(7) . ?
N2B C7 1.464(5) . ?
N2B C9B 1.480(7) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.426(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.510(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.424(4) . ?
O3A H3A 0.9500 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.507(8) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.427(8) . ?
O3B H3B 0.9500 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.422(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.496(6) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A O5A 1.411(6) . ?
O5A H5A 0.9500 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.545(6) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B O5B 1.448(6) . ?
O5B H5B 0.9500 . ?
O6 C11 1.271(2) . ?
O7 C11 1.240(2) . ?
C11 C12 1.542(3) . ?
C12 C13A 1.543(5) . ?
C12 C14A 1.465(6) . ?
C12 C15A 1.616(5) . ?
C12 C14B 1.647(9) . ?
C12 C13B 1.528(9) . ?
C12 C15B 1.434(10) . ?
C12 C13C 1.515(9) . ?
C12 C14C 1.468(7) . ?
C12 C15C 1.590(7) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
O8 C16 1.267(2) . ?
O9 C16 1.247(2) . ?
C16 C17 1.538(3) . ?
C17 C18 1.521(3) . ?
C17 C19 1.541(3) . ?
C17 C20 1.534(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.262(3) . ?
O11 C21 1.259(3) . ?
C21 C22A 1.551(9) . ?
C21 C22B 1.546(7) . ?
C22A C23 1.551(10) . ?
C22A C24A 1.518(10) . ?
C22A C25A 1.532(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 C22B 1.539(7) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22B C24B 1.519(7) . ?
C22B C25B 1.536(7) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O12 C26 1.273(3) . ?
O13 C26 1.249(3) . ?
C26 C27A 1.562(6) . ?
C26 C27B 1.579(6) . ?
C27A C28A 1.525(8) . ?
C27A C29A 1.504(9) . ?
C27A C30A 1.528(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C28B 1.538(8) . ?
C27B C29B 1.514(9) . ?
C27B C30B 1.532(8) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N31A C31A 1.132(6) . ?
C31A C32A 1.453(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
N31B C31B 1.132(8) . ?
C31B C32B 1.474(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.438(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O2 70.61(4) . 7_556 ?
O1 Pr1 O4 70.43(4) . 7_556 ?
O1 Pr1 O7 81.79(4) . . ?
O1 Pr1 O9 81.94(4) . 7_556 ?
O1 Pr1 O10 148.79(5) . . ?
O1 Pr1 O11 147.10(5) . . ?
O1 Pr1 O12 71.51(4) . . ?
O1 Pr1 O13 121.52(5) . . ?
O2 Pr1 O4 65.49(5) 7_556 7_556 ?
O2 Pr1 O12 129.13(5) 7_556 . ?
O2 Pr1 O13 147.68(5) 7_556 . ?
O4 Pr1 O12 128.46(5) 7_556 . ?
O4 Pr1 O13 145.05(5) 7_556 . ?
O7 Pr1 O2 134.49(4) . 7_556 ?
O7 Pr1 O4 71.54(5) . 7_556 ?
O7 Pr1 O10 81.35(5) . . ?
O7 Pr1 O11 130.21(5) . . ?
O7 Pr1 O12 69.78(5) . . ?
O7 Pr1 O13 77.74(5) . . ?
O9 Pr1 O2 72.48(5) 7_556 7_556 ?
O9 Pr1 O4 135.21(5) 7_556 7_556 ?
O9 Pr1 O7 139.29(5) 7_556 . ?
O9 Pr1 O10 126.91(5) 7_556 . ?
O9 Pr1 O11 76.63(5) 7_556 . ?
O9 Pr1 O12 69.71(5) 7_556 . ?
O9 Pr1 O13 79.55(5) 7_556 . ?
O10 Pr1 O2 104.15(5) . 7_556 ?
O10 Pr1 O4 79.38(5) . 7_556 ?
O10 Pr1 O12 125.59(5) . . ?
O10 Pr1 O13 79.91(5) . . ?
O11 Pr1 O2 79.22(5) . 7_556 ?
O11 Pr1 O4 108.83(5) . 7_556 ?
O11 Pr1 O10 51.55(5) . . ?
O11 Pr1 O12 121.99(5) . . ?
O11 Pr1 O13 78.84(6) . . ?
O13 Pr1 O12 50.02(5) . . ?
O1 Mn1 O1 81.06(6) 7_556 . ?
O1 Mn1 O2 88.99(5) 7_556 . ?
O1 Mn1 O2 88.19(5) . . ?
O1 Mn1 O4 88.20(6) 7_556 7_556 ?
O1 Mn1 O4 88.66(5) . 7_556 ?
O1 Mn1 O6 177.64(6) 7_556 . ?
O1 Mn1 O6 98.00(6) . . ?
O1 Mn1 O8 177.87(6) . . ?
O1 Mn1 O8 97.10(6) 7_556 . ?
O4 Mn1 O2 176.07(6) 7_556 . ?
O6 Mn1 O2 93.15(6) . . ?
O6 Mn1 O4 89.62(6) . 7_556 ?
O6 Mn1 O8 83.88(7) . . ?
O8 Mn1 O2 90.70(6) . . ?
O8 Mn1 O4 92.37(6) . 7_556 ?
O1 Mn2 N1A 135.55(10) . . ?
O1 Mn2 N2A 148.50(11) . . ?
O1 Mn2 N1B 150.64(13) . . ?
O1 Mn2 N2B 134.92(13) . . ?
O1 Mn2 O3A 76.48(8) . . ?
O1 Mn2 O5B 77.71(9) . . ?
N1A Mn2 O3A 69.27(12) . . ?
N2A Mn2 N1A 75.82(14) . . ?
N2A Mn2 O3A 123.35(13) . . ?
N1B Mn2 N2B 74.42(18) . . ?
N1B Mn2 O5B 123.34(14) . . ?
O2 Mn2 O1 80.03(5) . . ?
O2 Mn2 N1A 76.64(9) . . ?
O2 Mn2 N2A 117.31(11) . . ?
O2 Mn2 N1B 78.09(11) . . ?
O2 Mn2 N2B 128.25(12) . . ?
O2 Mn2 O3A 96.44(8) . . ?
O2 Mn2 O4 78.39(5) . . ?
O2 Mn2 O5A 166.80(10) . . ?
O2 Mn2 O5B 157.67(9) . . ?
O3B Mn2 O1 91.83(12) . . ?
O3B Mn2 N1B 76.38(16) . . ?
O3B Mn2 N2B 107.60(17) . . ?
O3B Mn2 O2 107.29(13) . . ?
O3B Mn2 O4 169.00(11) . . ?
O3B Mn2 O5B 75.30(15) . . ?
O4 Mn2 O1 79.74(5) . . ?
O4 Mn2 N1A 130.30(10) . . ?
O4 Mn2 N2A 78.67(11) . . ?
O4 Mn2 N1B 114.34(13) . . ?
O4 Mn2 N2B 74.44(13) . . ?
O4 Mn2 O3A 156.20(8) . . ?
O4 Mn2 O5B 95.85(10) . . ?
O5A Mn2 O1 89.53(10) . . ?
O5A Mn2 N1A 106.11(13) . . ?
O5A Mn2 N2A 75.70(14) . . ?
O5A Mn2 O3A 73.10(12) . . ?
O5A Mn2 O4 107.85(11) . . ?
O5B Mn2 N2B 69.07(15) . . ?
Mn1 O1 Pr1 103.64(5) . . ?
Mn1 O1 Pr1 103.34(5) 7_556 . ?
Mn1 O1 Mn1 98.94(6) 7_556 . ?
Mn1 O1 Mn2 97.45(5) . . ?
Mn1 O1 Mn2 97.74(6) 7_556 . ?
Mn2 O1 Pr1 147.23(6) . . ?
C1A N1A Mn2 107.8(3) . . ?
C1A N1A C3 108.3(3) . . ?
C1A N1A C5A 108.5(3) . . ?
C3 N1A Mn2 101.41(19) . . ?
C5A N1A Mn2 113.3(3) . . ?
C5A N1A C3 117.0(3) . . ?
N1A C1A H1AA 109.1 . . ?
N1A C1A H1AB 109.1 . . ?
N1A C1A C2A 112.4(4) . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A H1AA 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
C1A C2A H2AA 109.0 . . ?
C1A C2A H2AB 109.0 . . ?
H2AA C2A H2AB 107.8 . . ?
N2A C2A C1A 112.9(5) . . ?
N2A C2A H2AA 109.0 . . ?
N2A C2A H2AB 109.0 . . ?
C2A N2A Mn2 109.9(3) . . ?
C2A N2A C7 115.2(4) . . ?
C7 N2A Mn2 105.2(2) . . ?
C9A N2A Mn2 107.5(3) . . ?
C9A N2A C2A 110.3(4) . . ?
C9A N2A C7 108.4(3) . . ?
C1B N1B Mn2 111.6(4) . . ?
C1B N1B C3 118.4(5) . . ?
C1B N1B C5B 109.6(5) . . ?
C3 N1B Mn2 105.7(2) . . ?
C5B N1B Mn2 105.8(3) . . ?
C5B N1B C3 104.9(4) . . ?
N1B C1B H1BA 109.1 . . ?
N1B C1B H1BB 109.1 . . ?
N1B C1B C2B 112.6(6) . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
C1B C2B H2BA 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.9 . . ?
N2B C2B C1B 112.4(5) . . ?
N2B C2B H2BA 109.1 . . ?
N2B C2B H2BB 109.1 . . ?
C2B N2B Mn2 107.8(4) . . ?
C2B N2B C9B 109.5(4) . . ?
C7 N2B Mn2 102.1(3) . . ?
C7 N2B C2B 106.4(4) . . ?
C7 N2B C9B 118.4(4) . . ?
C9B N2B Mn2 111.9(3) . . ?
N1A C3 H3AA 110.6 . . ?
N1A C3 H3AB 110.6 . . ?
N1B C3 H3BC 107.7 . . ?
N1B C3 H3BD 107.7 . . ?
N1B C3 C4 118.6(2) . . ?
H3AA C3 H3AB 108.8 . . ?
H3BC C3 H3BD 107.1 . . ?
C4 C3 N1A 105.6(2) . . ?
C4 C3 H3AA 110.6 . . ?
C4 C3 H3AB 110.6 . . ?
C4 C3 H3BC 107.7 . . ?
C4 C3 H3BD 107.7 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.41(18) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Pr1 92.42(5) . 7_556 ?
Mn2 O2 Pr1 108.13(6) . 7_556 ?
Mn2 O2 Mn1 92.68(5) . . ?
C4 O2 Pr1 123.78(11) . 7_556 ?
C4 O2 Mn1 120.42(12) . . ?
C4 O2 Mn2 113.72(11) . . ?
N1A C5A H5AA 109.6 . . ?
N1A C5A H5AB 109.6 . . ?
N1A C5A C6A 110.3(4) . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
C5A C6A H6AA 110.7 . . ?
C5A C6A H6AB 110.7 . . ?
H6AA C6A H6AB 108.8 . . ?
O3A C6A C5A 105.4(3) . . ?
O3A C6A H6AA 110.7 . . ?
O3A C6A H6AB 110.7 . . ?
Mn2 O3A H3A 125.7 . . ?
C6A O3A Mn2 108.6(2) . . ?
C6A O3A H3A 125.7 . . ?
N1B C5B H5BA 109.0 . . ?
N1B C5B H5BB 109.0 . . ?
N1B C5B C6B 113.1(4) . . ?
H5BA C5B H5BB 107.8 . . ?
C6B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C5B C6B H6BA 110.4 . . ?
C5B C6B H6BB 110.4 . . ?
H6BA C6B H6BB 108.6 . . ?
O3B C6B C5B 106.8(4) . . ?
O3B C6B H6BA 110.4 . . ?
O3B C6B H6BB 110.4 . . ?
Mn2 O3B H3B 122.4 . . ?
C6B O3B Mn2 115.2(3) . . ?
C6B O3B H3B 122.4 . . ?
N2A C7 H7AA 108.2 . . ?
N2A C7 H7AB 108.2 . . ?
N2B C7 H7BC 110.6 . . ?
N2B C7 H7BD 110.6 . . ?
N2B C7 C8 105.6(3) . . ?
H7AA C7 H7AB 107.3 . . ?
H7BC C7 H7BD 108.8 . . ?
C8 C7 N2A 116.4(2) . . ?
C8 C7 H7AA 108.2 . . ?
C8 C7 H7AB 108.2 . . ?
C8 C7 H7BC 110.6 . . ?
C8 C7 H7BD 110.6 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O4 C8 C7 110.01(18) . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
Mn1 O4 Pr1 92.79(5) 7_556 7_556 ?
Mn2 O4 Pr1 107.84(6) . 7_556 ?
Mn2 O4 Mn1 92.65(5) . 7_556 ?
C8 O4 Pr1 123.41(11) . 7_556 ?
C8 O4 Mn1 120.33(12) . 7_556 ?
C8 O4 Mn2 114.16(11) . . ?
N2A C9A H9AA 108.6 . . ?
N2A C9A H9AB 108.6 . . ?
N2A C9A C10A 114.6(4) . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A H9AA 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
C9A C10A H10A 110.0 . . ?
C9A C10A H10B 110.0 . . ?
H10A C10A H10B 108.4 . . ?
O5A C10A C9A 108.5(4) . . ?
O5A C10A H10A 110.0 . . ?
O5A C10A H10B 110.0 . . ?
Mn2 O5A H5A 122.6 . . ?
C10A O5A Mn2 114.8(3) . . ?
C10A O5A H5A 122.6 . . ?
N2B C9B H9BA 109.8 . . ?
N2B C9B H9BB 109.8 . . ?
N2B C9B C10B 109.4(5) . . ?
H9BA C9B H9BB 108.2 . . ?
C10B C9B H9BA 109.8 . . ?
C10B C9B H9BB 109.8 . . ?
C9B C10B H10C 111.3 . . ?
C9B C10B H10D 111.3 . . ?
H10C C10B H10D 109.2 . . ?
O5B C10B C9B 102.6(4) . . ?
O5B C10B H10C 111.3 . . ?
O5B C10B H10D 111.3 . . ?
Mn2 O5B H5B 125.8 . . ?
C10B O5B Mn2 108.4(3) . . ?
C10B O5B H5B 125.8 . . ?
C11 O6 Mn1 129.58(14) . . ?
C11 O7 Pr1 134.12(13) . . ?
O6 C11 C12 115.77(18) . . ?
O7 C11 O6 125.05(19) . . ?
O7 C11 C12 119.18(18) . . ?
C11 C12 C13A 109.5(2) . . ?
C11 C12 C15A 108.1(3) . . ?
C11 C12 C14B 104.6(5) . . ?
C11 C12 C15C 106.7(3) . . ?
C13A C12 C15A 102.8(3) . . ?
C14A C12 C11 114.0(3) . . ?
C14A C12 C13A 113.2(4) . . ?
C14A C12 C15A 108.6(4) . . ?
C13B C12 C11 109.6(5) . . ?
C13B C12 C14B 103.0(6) . . ?
C15B C12 C11 113.7(6) . . ?
C15B C12 C14B 107.3(6) . . ?
C15B C12 C13B 117.2(7) . . ?
C13C C12 C11 111.7(5) . . ?
C13C C12 C15C 108.0(5) . . ?
C14C C12 C11 106.9(4) . . ?
C14C C12 C13C 114.8(5) . . ?
C14C C12 C15C 108.4(4) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12 C13C H13G 109.5 . . ?
C12 C13C H13H 109.5 . . ?
C12 C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12 C14C H14G 109.5 . . ?
C12 C14C H14H 109.5 . . ?
C12 C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12 C15C H15G 109.5 . . ?
C12 C15C H15H 109.5 . . ?
C12 C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C16 O8 Mn1 130.39(13) . . ?
C16 O9 Pr1 134.27(13) . 7_556 ?
O8 C16 C17 117.62(17) . . ?
O9 C16 O8 124.77(18) . . ?
O9 C16 C17 117.58(17) . . ?
C16 C17 C19 108.89(17) . . ?
C18 C17 C16 112.10(17) . . ?
C18 C17 C19 109.2(2) . . ?
C18 C17 C20 109.4(2) . . ?
C20 C17 C16 107.29(18) . . ?
C20 C17 C19 110.0(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Pr1 93.17(12) . . ?
C21 O11 Pr1 93.42(13) . . ?
O10 C21 Pr1 60.97(11) . . ?
O10 C21 C22A 111.7(4) . . ?
O10 C21 C22B 123.4(3) . . ?
O11 C21 Pr1 60.79(11) . . ?
O11 C21 O10 121.43(19) . . ?
O11 C21 C22A 126.3(4) . . ?
O11 C21 C22B 115.1(3) . . ?
C22A C21 Pr1 165.1(3) . . ?
C22B C21 Pr1 175.1(3) . . ?
C21 C22A C23 107.2(6) . . ?
C24A C22A C21 109.2(6) . . ?
C24A C22A C23 117.0(7) . . ?
C24A C22A C25A 110.2(7) . . ?
C25A C22A C21 106.4(6) . . ?
C25A C22A C23 106.3(6) . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23 C22B C21 108.1(4) . . ?
C24B C22B C21 106.5(5) . . ?
C24B C22B C23 106.3(5) . . ?
C24B C22B C25B 109.5(5) . . ?
C25B C22B C21 113.1(5) . . ?
C25B C22B C23 113.1(5) . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 O12 Pr1 92.06(13) . . ?
C26 O13 Pr1 96.23(13) . . ?
O12 C26 Pr1 62.60(11) . . ?
O12 C26 C27A 119.3(3) . . ?
O12 C26 C27B 116.0(3) . . ?
O13 C26 Pr1 59.09(11) . . ?
O13 C26 O12 121.6(2) . . ?
O13 C26 C27A 117.8(3) . . ?
O13 C26 C27B 120.8(3) . . ?
C27A C26 Pr1 170.6(3) . . ?
C27B C26 Pr1 164.9(3) . . ?
C28A C27A C26 100.2(4) . . ?
C28A C27A C30A 109.4(5) . . ?
C29A C27A C26 109.9(5) . . ?
C29A C27A C28A 112.6(7) . . ?
C29A C27A C30A 108.9(6) . . ?
C30A C27A C26 115.7(4) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C27B C26 109.5(5) . . ?
C29B C27B C26 103.0(5) . . ?
C29B C27B C28B 112.5(7) . . ?
C29B C27B C30B 109.1(7) . . ?
C30B C27B C26 114.7(4) . . ?
C30B C27B C28B 108.1(5) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N31A C31A C32A 178.6(7) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N31B C31B C32B 179.0(8) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C46 120.0 . . ?
C46 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C47 123.1(8) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C47 116.8(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O7 0.95 2.24 3.144(3) 158.2 . yes
O3B H3B O12 0.95 2.11 2.872(4) 136.6 . yes
O5A H5A O12 0.95 2.01 2.782(4) 137.5 . yes
O5B H5B O9 0.95 2.28 3.185(4) 158.2 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5-mn4sm2
_database_code_depnum_ccdc_archive 'CCDC 1560613'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Mn4 N6 O28 Sm2, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Mn4 N9 O28 Sm2'
_chemical_formula_weight         1874.96
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8976(11)
_cell_length_b                   13.9166(6)
_cell_length_c                   22.3814(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.775(1)
_cell_angle_gamma                90
_cell_volume                     7498.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.539
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0416 before and 0.0216 after correction.
The Ratio of minimum to maximum transmission is 0.7982.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24104
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.176
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7937
_reflns_number_total             8346
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+7.5964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3-H3
 0.88 with sigma of 0.04
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
 O3-C6A \\sim O3-C6B
 with sigma of 0.02
3. Others
 Fixed Sof: H5AA(0.54) H5AB(0.54) H5BC(0.46) H5BD(0.46) C6A(0.54) H6AA(0.54)
 H6AB(0.54) C6B(0.46) H6BA(0.46) H6BB(0.46) H34A(0.5) H34B(0.5) H34C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
4.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.17927(2) 0.33103(2) 0.37951(2) 0.01583(4) Uani 1 1 d . . . . .
Mn1 Mn 0.29768(2) 0.30297(2) 0.49189(2) 0.01586(7) Uani 1 1 d . . . . .
Mn2 Mn 0.26794(2) 0.10656(2) 0.41826(2) 0.01807(7) Uani 1 1 d . . . . .
O1 O 0.22069(6) 0.32352(10) 0.48702(7) 0.0164(3) Uani 1 1 d . . . . .
N1 N 0.30289(8) 0.10268(13) 0.32845(9) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.26493(11) 0.04260(16) 0.28126(10) 0.0265(5) Uani 1 1 d . . . . .
H1A H 0.285013 0.019706 0.251081 0.032 Uiso 1 1 calc R . . . .
H1B H 0.233346 0.082537 0.258669 0.032 Uiso 1 1 calc R . . . .
C2 C 0.24264(11) -0.04340(17) 0.30897(11) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.215578 -0.078070 0.275907 0.032 Uiso 1 1 calc R . . . .
H2B H 0.273620 -0.087896 0.326748 0.032 Uiso 1 1 calc R . . . .
N2 N 0.21536(8) -0.01478(13) 0.35770(8) 0.0221(4) Uani 1 1 d . . . . .
C3 C 0.30211(10) 0.20328(16) 0.30619(10) 0.0240(5) Uani 1 1 d . . . . .
H3A H 0.265766 0.216313 0.276837 0.029 Uiso 1 1 calc R . . . .
H3B H 0.331260 0.211165 0.283642 0.029 Uiso 1 1 calc R . . . .
C4 C 0.31173(9) 0.27602(16) 0.35854(10) 0.0211(4) Uani 1 1 d . . . . .
H4A H 0.350282 0.270360 0.384474 0.025 Uiso 1 1 calc R . . . .
H4B H 0.306556 0.341898 0.341333 0.025 Uiso 1 1 calc R . . . .
O2 O 0.27344(6) 0.25905(10) 0.39544(6) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.36004(12) 0.0631(2) 0.34539(12) 0.0425(7) Uani 1 1 d D . . . .
H5AA H 0.362684 0.013293 0.314699 0.051 Uiso 0.54 1 calc R . . A 1
H5AB H 0.386060 0.115340 0.341847 0.051 Uiso 0.54 1 calc R . . A 1
H5BC H 0.358191 -0.005760 0.333997 0.051 Uiso 0.46 1 calc R . . B 2
H5BD H 0.381982 0.096138 0.320336 0.051 Uiso 0.46 1 calc R . . B 2
C6A C 0.3788(2) 0.0209(4) 0.4071(2) 0.0273(10) Uani 0.54 1 d D . . C 1
H6AA H 0.367428 -0.047380 0.404995 0.033 Uiso 0.54 1 calc R . . C 1
H6AB H 0.419906 0.023002 0.420019 0.033 Uiso 0.54 1 calc R . . C 1
C6B C 0.3891(2) 0.0716(5) 0.4092(3) 0.0276(12) Uani 0.46 1 d D . . C 2
H6BA H 0.417811 0.020668 0.418856 0.033 Uiso 0.46 1 calc R . . C 2
H6BB H 0.408707 0.134163 0.415094 0.033 Uiso 0.46 1 calc R . . C 2
O3 O 0.35869(9) 0.0656(2) 0.45016(9) 0.0565(7) Uani 1 1 d D . . . .
H3 H 0.3714(16) 0.050(3) 0.4851(14) 0.068 Uiso 1 1 d DR . . . .
C7 C 0.16070(10) 0.03186(16) 0.33202(10) 0.0240(5) Uani 1 1 d . . . . .
H7A H 0.132485 -0.018061 0.315534 0.029 Uiso 1 1 calc R . . . .
H7B H 0.163184 0.074456 0.297400 0.029 Uiso 1 1 calc R . . . .
C8 C 0.14246(9) 0.09065(15) 0.38106(10) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.107151 0.124051 0.361931 0.025 Uiso 1 1 calc R . . . .
H8B H 0.135962 0.047224 0.413541 0.025 Uiso 1 1 calc R . . . .
O4 O 0.18392(6) 0.15957(10) 0.40813(7) 0.0180(3) Uani 1 1 d . . . . .
C9 C 0.20895(10) -0.10032(16) 0.39466(10) 0.0244(5) Uani 1 1 d . . . . .
H9A H 0.201949 -0.157669 0.367609 0.029 Uiso 1 1 calc R . . . .
H9B H 0.176569 -0.091299 0.412160 0.029 Uiso 1 1 calc R . . . .
C10 C 0.26054(10) -0.11623(16) 0.44646(11) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.255261 -0.170765 0.472796 0.031 Uiso 1 1 calc R . . . .
H10B H 0.292926 -0.129913 0.429751 0.031 Uiso 1 1 calc R . . . .
O5 O 0.26850(8) -0.02933(12) 0.48072(8) 0.0330(4) Uani 1 1 d D . . . .
H5 H 0.2959(11) -0.032(2) 0.5075(13) 0.040 Uiso 1 1 d DR . . . .
O6 O 0.31605(6) 0.43342(11) 0.46901(7) 0.0235(3) Uani 1 1 d . . . . .
O7 O 0.24358(6) 0.46178(11) 0.38828(7) 0.0222(3) Uani 1 1 d . . . . .
C11 C 0.28951(9) 0.48389(15) 0.42363(10) 0.0208(4) Uani 1 1 d . . . . .
C12 C 0.31803(9) 0.57594(16) 0.40922(10) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.35727(11) 0.61795(19) 0.46736(11) 0.0328(6) Uani 1 1 d . . . . .
H13A H 0.385264 0.569867 0.486101 0.049 Uiso 1 1 calc R . . . .
H13B H 0.375716 0.674991 0.456290 0.049 Uiso 1 1 calc R . . . .
H13C H 0.335966 0.635900 0.496914 0.049 Uiso 1 1 calc R . . . .
C14 C 0.35183(10) 0.54562(17) 0.36341(11) 0.0274(5) Uani 1 1 d . . . . .
H14A H 0.379674 0.497775 0.382932 0.041 Uiso 1 1 calc R . . . .
H14B H 0.326828 0.517823 0.326394 0.041 Uiso 1 1 calc R . . . .
H14C H 0.370475 0.602000 0.351777 0.041 Uiso 1 1 calc R . . . .
C15 C 0.27429(11) 0.65061(17) 0.37979(12) 0.0284(5) Uani 1 1 d . . . . .
H15A H 0.249237 0.623462 0.342582 0.043 Uiso 1 1 calc R . . . .
H15B H 0.252908 0.668591 0.409271 0.043 Uiso 1 1 calc R . . . .
H15C H 0.292658 0.707682 0.368647 0.043 Uiso 1 1 calc R . . . .
O8 O 0.37668(6) 0.27636(13) 0.49943(7) 0.0257(3) Uani 1 1 d . . . . .
O9 O 0.40638(6) 0.20790(11) 0.59217(7) 0.0236(3) Uani 1 1 d . . . . .
C16 C 0.41438(9) 0.24556(15) 0.54446(10) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.47439(10) 0.26014(19) 0.53983(11) 0.0278(5) Uani 1 1 d . . . . .
C18 C 0.50783(14) 0.1689(3) 0.5596(2) 0.0606(10) Uani 1 1 d . . . . .
H18A H 0.506473 0.151622 0.601648 0.091 Uiso 1 1 calc R . . . .
H18B H 0.492065 0.116499 0.531262 0.091 Uiso 1 1 calc R . . . .
H18C H 0.546497 0.179656 0.558640 0.091 Uiso 1 1 calc R . . . .
C19 C 0.47615(13) 0.2876(3) 0.47486(15) 0.0584(10) Uani 1 1 d . . . . .
H19A H 0.460771 0.235145 0.446424 0.088 Uiso 1 1 calc R . . . .
H19B H 0.454109 0.345937 0.462297 0.088 Uiso 1 1 calc R . . . .
H19C H 0.514696 0.299503 0.473836 0.088 Uiso 1 1 calc R . . . .
C20 C 0.49824(15) 0.3417(3) 0.5835(2) 0.0753(14) Uani 1 1 d . . . . .
H20A H 0.497216 0.324327 0.625590 0.113 Uiso 1 1 calc R . . . .
H20B H 0.536756 0.353492 0.582264 0.113 Uiso 1 1 calc R . . . .
H20C H 0.476169 0.399925 0.570726 0.113 Uiso 1 1 calc R . . . .
O10 O 0.11524(7) 0.45849(12) 0.32743(7) 0.0271(3) Uani 1 1 d . . . . .
O11 O 0.14201(7) 0.47983(11) 0.42828(7) 0.0240(3) Uani 1 1 d . . . . .
C21 C 0.11615(9) 0.50828(16) 0.37450(10) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.08434(10) 0.60369(17) 0.36715(11) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.02404(12) 0.5797(2) 0.36519(18) 0.0547(9) Uani 1 1 d . . . . .
H23A H 0.008844 0.536686 0.330298 0.082 Uiso 1 1 calc R . . . .
H23B H 0.022455 0.547974 0.403794 0.082 Uiso 1 1 calc R . . . .
H23C H 0.002140 0.639016 0.360209 0.082 Uiso 1 1 calc R . . . .
C24 C 0.10841(14) 0.67069(19) 0.42138(15) 0.0442(7) Uani 1 1 d . . . . .
H24A H 0.147070 0.685800 0.422383 0.066 Uiso 1 1 calc R . . . .
H24B H 0.086639 0.730159 0.416490 0.066 Uiso 1 1 calc R . . . .
H24C H 0.106954 0.639117 0.460075 0.066 Uiso 1 1 calc R . . . .
C25 C 0.08789(18) 0.6525(2) 0.30711(15) 0.0569(10) Uani 1 1 d . . . . .
H25A H 0.072488 0.609769 0.272152 0.085 Uiso 1 1 calc R . . . .
H25B H 0.066647 0.712581 0.301902 0.085 Uiso 1 1 calc R . . . .
H25C H 0.126823 0.666552 0.308785 0.085 Uiso 1 1 calc R . . . .
N3 N 0.15182(8) 0.29983(14) 0.24449(9) 0.0245(4) Uani 1 1 d . . . . .
O12 O 0.12784(7) 0.25195(12) 0.27847(7) 0.0279(4) Uani 1 1 d . . . . .
O13 O 0.19397(7) 0.34841(12) 0.27215(8) 0.0281(4) Uani 1 1 d . . . . .
O14 O 0.13562(9) 0.29904(15) 0.18818(8) 0.0398(4) Uani 1 1 d . . . . .
N31 N 0.4199(2) 0.3438(3) 0.2918(2) 0.1013(15) Uani 1 1 d . . . . .
C31 C 0.46121(19) 0.3781(3) 0.31352(18) 0.0614(10) Uani 1 1 d . . . . .
C32 C 0.51428(18) 0.4210(3) 0.34143(18) 0.0672(10) Uani 1 1 d . . . . .
H32A H 0.543944 0.375476 0.339955 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.516265 0.437262 0.384546 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.518770 0.479494 0.318806 0.101 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6234(3) 0.250000 0.0608(11) Uani 1 2 d S T P . .
C33 C 0.500000 0.7051(3) 0.250000 0.0443(10) Uani 1 2 d S T P . .
C34 C 0.500000 0.8097(3) 0.250000 0.0497(11) Uani 1 2 d S T P . .
H34A H 0.477626 0.833221 0.210111 0.075 Uiso 0.5 1 calc GR . . . .
H34B H 0.538192 0.833221 0.256763 0.075 Uiso 0.5 1 calc GR . . . .
H34C H 0.484182 0.833221 0.283125 0.075 Uiso 0.5 1 calc GR . . . .


_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
Sm1 O1 2.3662(15) . ?
Sm1 O2 2.4903(14) . ?
Sm1 O4 2.4657(14) . ?
Sm1 O7 2.3985(15) . ?
Sm1 O9 2.4354(15) 7_556 ?
Sm1 O10 2.4695(16) . ?
Sm1 O11 2.6184(15) . ?
Sm1 O12 2.5472(16) . ?
Sm1 O13 2.5328(16) . ?
Mn1 O1 1.9080(14) 7_556 ?
Mn1 O1 1.9135(15) . ?
Mn1 O2 2.1757(14) . ?
Mn1 O4 2.2286(15) 7_556 ?
Mn1 O6 1.9713(15) . ?
Mn1 O8 1.9659(16) . ?
Mn2 O1 2.2836(15) 7_556 ?
Mn2 N1 2.3860(18) . ?
Mn2 N2 2.3447(19) . ?
Mn2 O2 2.1952(15) . ?
Mn2 O3 2.262(2) . ?
Mn2 O4 2.1748(15) . ?
Mn2 O5 2.3497(18) . ?
N1 C1 1.483(3) . ?
N1 C3 1.485(3) . ?
N1 C5 1.482(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.479(3) . ?
N2 C7 1.485(3) . ?
N2 C9 1.481(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.431(2) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.463(5) . ?
C5 C6B 1.433(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3 1.347(5) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3 1.332(5) . ?
O3 H3 0.80(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.426(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.419(3) . ?
O5 H5 0.79(2) . ?
O6 C11 1.272(3) . ?
O7 C11 1.252(3) . ?
C11 C12 1.538(3) . ?
C12 C13 1.530(3) . ?
C12 C14 1.542(3) . ?
C12 C15 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.264(3) . ?
O9 C16 1.250(3) . ?
C16 C17 1.537(3) . ?
C17 C18 1.522(4) . ?
C17 C19 1.515(4) . ?
C17 C20 1.516(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.256(3) . ?
O11 C21 1.275(3) . ?
C21 C22 1.533(3) . ?
C22 C23 1.528(4) . ?
C22 C24 1.527(4) . ?
C22 C25 1.528(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.269(2) . ?
N3 O13 1.269(3) . ?
N3 O14 1.221(3) . ?
N31 C31 1.126(6) . ?
C31 C32 1.439(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.137(6) . ?
C33 C34 1.456(6) . ?
C34 H34A 0.9800 2_655 ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 2_655 ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34C 0.9800 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 71.72(5) . . ?
O1 Sm1 O4 73.36(5) . . ?
O1 Sm1 O7 80.88(5) . . ?
O1 Sm1 O9 84.78(5) . 7_556 ?
O1 Sm1 O10 124.97(5) . . ?
O1 Sm1 O11 73.73(5) . . ?
O1 Sm1 O12 150.91(5) . . ?
O1 Sm1 O13 146.93(5) . . ?
O2 Sm1 O11 132.77(5) . . ?
O2 Sm1 O12 101.24(5) . . ?
O2 Sm1 O13 79.37(5) . . ?
O4 Sm1 O2 66.01(5) . . ?
O4 Sm1 O10 143.10(5) . . ?
O4 Sm1 O11 130.94(5) . . ?
O4 Sm1 O12 78.00(5) . . ?
O4 Sm1 O13 109.28(5) . . ?
O7 Sm1 O2 73.08(5) . . ?
O7 Sm1 O4 136.61(5) . . ?
O7 Sm1 O9 139.29(5) . 7_556 ?
O7 Sm1 O10 80.26(6) . . ?
O7 Sm1 O11 70.49(5) . . ?
O7 Sm1 O12 125.05(5) . . ?
O7 Sm1 O13 75.53(5) . . ?
O9 Sm1 O2 136.73(5) 7_556 . ?
O9 Sm1 O4 72.75(5) 7_556 . ?
O9 Sm1 O10 77.29(5) 7_556 . ?
O9 Sm1 O11 68.94(5) 7_556 . ?
O9 Sm1 O12 81.94(5) 7_556 . ?
O9 Sm1 O13 128.04(5) 7_556 . ?
O10 Sm1 O2 145.83(5) . . ?
O10 Sm1 O11 51.25(5) . . ?
O10 Sm1 O12 76.91(5) . . ?
O10 Sm1 O13 73.48(5) . . ?
O12 Sm1 O11 124.09(5) . . ?
O13 Sm1 O11 118.18(5) . . ?
O13 Sm1 O12 50.24(5) . . ?
O1 Mn1 O1 81.49(6) 7_556 . ?
O1 Mn1 O2 88.00(6) . . ?
O1 Mn1 O2 87.87(6) 7_556 . ?
O1 Mn1 O4 88.18(6) 7_556 7_556 ?
O1 Mn1 O4 88.20(6) . 7_556 ?
O1 Mn1 O6 98.22(6) . . ?
O1 Mn1 O6 179.25(7) 7_556 . ?
O1 Mn1 O8 95.89(7) 7_556 . ?
O1 Mn1 O8 177.20(7) . . ?
O2 Mn1 O4 174.88(5) . 7_556 ?
O6 Mn1 O2 91.43(6) . . ?
O6 Mn1 O4 92.50(6) . 7_556 ?
O8 Mn1 O2 92.90(6) . . ?
O8 Mn1 O4 90.74(6) . 7_556 ?
O8 Mn1 O6 84.41(7) . . ?
O1 Mn2 Mn1 36.95(4) 7_556 7_556 ?
O1 Mn2 N1 143.72(6) 7_556 . ?
O1 Mn2 N2 139.67(6) 7_556 . ?
O1 Mn2 O5 79.06(5) 7_556 . ?
N1 Mn2 Mn1 154.76(5) . 7_556 ?
N2 Mn2 Mn1 110.60(5) . 7_556 ?
N2 Mn2 N1 76.50(6) . . ?
N2 Mn2 O5 71.46(6) . . ?
O2 Mn2 Mn1 80.55(4) . 7_556 ?
O2 Mn2 O1 78.68(5) . 7_556 ?
O2 Mn2 N1 76.59(6) . . ?
O2 Mn2 N2 128.35(6) . . ?
O2 Mn2 O3 101.56(8) . . ?
O2 Mn2 O5 157.71(6) . . ?
O3 Mn2 Mn1 122.46(5) . 7_556 ?
O3 Mn2 O1 86.38(7) . 7_556 ?
O3 Mn2 N1 73.18(7) . . ?
O3 Mn2 N2 111.51(9) . . ?
O3 Mn2 O5 75.85(8) . . ?
O4 Mn2 Mn1 44.86(4) . 7_556 ?
O4 Mn2 O1 80.82(5) . 7_556 ?
O4 Mn2 N1 117.88(6) . . ?
O4 Mn2 N2 78.67(6) . . ?
O4 Mn2 O2 76.30(5) . . ?
O4 Mn2 O3 167.20(7) . . ?
O4 Mn2 O5 101.23(6) . . ?
O5 Mn2 Mn1 82.39(5) . 7_556 ?
O5 Mn2 N1 122.34(6) . . ?
Mn1 O1 Sm1 103.59(6) . . ?
Mn1 O1 Sm1 102.85(6) 7_556 . ?
Mn1 O1 Mn1 98.51(6) 7_556 . ?
Mn1 O1 Mn2 98.30(6) 7_556 7_556 ?
Mn1 O1 Mn2 97.22(6) . 7_556 ?
Mn2 O1 Sm1 147.55(7) 7_556 . ?
C1 N1 Mn2 108.03(13) . . ?
C1 N1 C3 109.95(18) . . ?
C3 N1 Mn2 106.56(12) . . ?
C5 N1 Mn2 109.00(14) . . ?
C5 N1 C1 111.6(2) . . ?
C5 N1 C3 111.5(2) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.76(18) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 111.95(18) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.05(14) . . ?
C2 N2 C7 112.35(18) . . ?
C2 N2 C9 109.30(17) . . ?
C7 N2 Mn2 103.33(13) . . ?
C9 N2 Mn2 112.32(13) . . ?
C9 N2 C7 110.42(18) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.53(18) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.73(17) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Sm1 92.40(5) . . ?
Mn1 O2 Mn2 93.37(6) . . ?
Mn2 O2 Sm1 108.05(6) . . ?
C4 O2 Sm1 126.33(12) . . ?
C4 O2 Mn1 117.97(12) . . ?
C4 O2 Mn2 112.58(12) . . ?
N1 C5 H5AA 108.2 . . ?
N1 C5 H5AB 108.2 . . ?
N1 C5 H5BC 108.4 . . ?
N1 C5 H5BD 108.4 . . ?
H5AA C5 H5AB 107.3 . . ?
H5BC C5 H5BD 107.4 . . ?
C6A C5 N1 116.4(3) . . ?
C6A C5 H5AA 108.2 . . ?
C6A C5 H5AB 108.2 . . ?
C6B C5 N1 115.6(3) . . ?
C6B C5 H5BC 108.4 . . ?
C6B C5 H5BD 108.4 . . ?
C5 C6A H6AA 108.8 . . ?
C5 C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.7 . . ?
O3 C6A C5 113.8(4) . . ?
O3 C6A H6AA 108.8 . . ?
O3 C6A H6AB 108.8 . . ?
C5 C6B H6BA 108.1 . . ?
C5 C6B H6BB 108.1 . . ?
H6BA C6B H6BB 107.3 . . ?
O3 C6B C5 116.7(4) . . ?
O3 C6B H6BA 108.1 . . ?
O3 C6B H6BB 108.1 . . ?
Mn2 O3 H3 120(3) . . ?
C6A O3 Mn2 114.5(3) . . ?
C6A O3 H3 117(3) . . ?
C6B O3 Mn2 117.7(3) . . ?
C6B O3 H3 123(3) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.53(18) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.47(17) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Sm1 91.06(5) 7_556 . ?
Mn2 O4 Sm1 109.61(6) . . ?
Mn2 O4 Mn1 91.64(6) . 7_556 ?
C8 O4 Sm1 124.02(13) . . ?
C8 O4 Mn1 121.68(12) . 7_556 ?
C8 O4 Mn2 112.89(12) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.77(18) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.31(18) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 111(2) . . ?
C10 O5 Mn2 112.69(13) . . ?
C10 O5 H5 110(2) . . ?
C11 O6 Mn1 127.45(14) . . ?
C11 O7 Sm1 136.17(14) . . ?
O6 C11 C12 116.98(19) . . ?
O7 C11 O6 124.99(19) . . ?
O7 C11 C12 117.9(2) . . ?
C11 C12 C14 105.73(18) . . ?
C13 C12 C11 111.63(19) . . ?
C13 C12 C14 109.4(2) . . ?
C15 C12 C11 109.90(19) . . ?
C15 C12 C13 109.7(2) . . ?
C15 C12 C14 110.45(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 130.97(13) . . ?
C16 O9 Sm1 131.03(14) . 7_556 ?
O8 C16 C17 116.01(19) . . ?
O9 C16 O8 125.11(19) . . ?
O9 C16 C17 118.8(2) . . ?
C18 C17 C16 109.8(2) . . ?
C19 C17 C16 111.4(2) . . ?
C19 C17 C18 110.0(3) . . ?
C19 C17 C20 109.1(3) . . ?
C20 C17 C16 106.5(2) . . ?
C20 C17 C18 110.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Sm1 97.41(14) . . ?
C21 O11 Sm1 89.96(13) . . ?
O10 C21 Sm1 57.26(12) . . ?
O10 C21 O11 121.1(2) . . ?
O10 C21 C22 119.3(2) . . ?
O11 C21 Sm1 64.07(12) . . ?
O11 C21 C22 119.5(2) . . ?
C22 C21 Sm1 175.41(15) . . ?
C23 C22 C21 106.9(2) . . ?
C23 C22 C25 110.4(3) . . ?
C24 C22 C21 110.9(2) . . ?
C24 C22 C23 109.9(2) . . ?
C24 C22 C25 109.2(2) . . ?
C25 C22 C21 109.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Sm1 59.06(10) . . ?
O13 N3 Sm1 58.41(10) . . ?
O13 N3 O12 116.38(18) . . ?
O14 N3 Sm1 170.33(16) . . ?
O14 N3 O12 122.1(2) . . ?
O14 N3 O13 121.5(2) . . ?
N3 O12 Sm1 95.65(12) . . ?
N3 O13 Sm1 96.33(12) . . ?
N31 C31 C32 179.4(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.472(6) . 2_655 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34B 109.47(2) . 2_655 ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34C 109.472(3) . 2_655 ?
H34A C34 H34A 141.1 . 2_655 ?
H34A C34 H34B 109.5 2_655 2_655 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34B 56.3 . 2_655 ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 2_655 2_655 ?
H34A C34 H34C 56.2 . 2_655 ?
H34B C34 H34A 56.2 . 2_655 ?
H34B C34 H34B 141.1 . 2_655 ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 2_655 2_655 ?
H34B C34 H34C 56.3 . 2_655 ?
H34C C34 H34A 56.3 . 2_655 ?
H34C C34 H34B 56.2 . 2_655 ?
H34C C34 H34C 141.1 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.80(3) 2.09(3) 2.797(2) 148(4) 7_556 yes
O5 H5 O11 0.79(2) 1.96(3) 2.697(2) 156(3) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8-mn4dy2
_database_code_depnum_ccdc_archive 'CCDC 1560616'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Dy2 Mn4 N6 O28, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Dy2 Mn4 N9 O28'
_chemical_formula_weight         1899.26
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.698(7)
_cell_length_b                   13.842(4)
_cell_length_c                   22.331(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.571(4)
_cell_angle_gamma                90
_cell_volume                     7388(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0876 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.6019.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23114
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.704
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6758
_reflns_number_total             8146
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.000058(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8146
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+26.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3B-H3BA = O3A-H3BA
 0.88 with sigma of 0.02
 O5-H5
 0.88 with sigma of 0.02
 O3B-C6B \\sim O3A-C6A
 with sigma of 0.02
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
3. Rigid bond restraints
 C5, C6A, C6B, O3B, O3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 Mn2, O3B, O3A, C6A, C6B, C5, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H5AA(0.5) H5AB(0.5) H5BC(0.5) H5BD(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) O3B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) O3A(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.17998(2) 0.33089(2) 0.38147(2) 0.01560(8) Uani 1 1 d . . . . .
Mn1 Mn 0.29796(3) 0.30316(6) 0.49188(3) 0.01641(16) Uani 1 1 d . . . . .
Mn2 Mn 0.26793(3) 0.10646(6) 0.41791(3) 0.01730(16) Uani 1 1 d . U . . .
O1 O 0.22032(12) 0.3233(2) 0.48691(13) 0.0160(7) Uani 1 1 d . . . . .
N1 N 0.30350(15) 0.1028(3) 0.32791(17) 0.0204(9) Uani 1 1 d . U . . .
C1 C 0.2655(2) 0.0427(4) 0.2809(2) 0.0230(11) Uani 1 1 d . . . . .
H1A H 0.285955 0.019726 0.250736 0.028 Uiso 1 1 calc R . . . .
H1B H 0.233900 0.083031 0.258246 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2427(2) -0.0435(4) 0.3080(2) 0.0225(10) Uani 1 1 d . . . . .
H2A H 0.215473 -0.077779 0.274593 0.027 Uiso 1 1 calc R . . . .
H2B H 0.273692 -0.088709 0.325579 0.027 Uiso 1 1 calc R . . . .
N2 N 0.21471(15) -0.0149(3) 0.35730(16) 0.0195(8) Uani 1 1 d . . . . .
C3 C 0.3027(2) 0.2043(4) 0.3059(2) 0.0232(11) Uani 1 1 d . . . . .
H3A H 0.266183 0.217206 0.276379 0.028 Uiso 1 1 calc R . . . .
H3B H 0.332216 0.212558 0.283514 0.028 Uiso 1 1 calc R . . . .
C4 C 0.31179(17) 0.2778(4) 0.3582(2) 0.0188(10) Uani 1 1 d . . . . .
H4A H 0.350587 0.272821 0.384214 0.023 Uiso 1 1 calc R . . . .
H4B H 0.306203 0.343905 0.340849 0.023 Uiso 1 1 calc R . . . .
O2 O 0.27302(12) 0.2598(2) 0.39517(13) 0.0161(7) Uani 1 1 d . . . . .
C5 C 0.3608(2) 0.0629(5) 0.3451(2) 0.0393(16) Uani 1 1 d D U . . .
H5AA H 0.358881 -0.006002 0.332974 0.047 Uiso 0.5 1 calc R . . A 1
H5AB H 0.383210 0.096701 0.320498 0.047 Uiso 0.5 1 calc R . . A 1
H5BC H 0.363337 0.011344 0.315256 0.047 Uiso 0.5 1 calc R . . B 2
H5BD H 0.387093 0.114761 0.340500 0.047 Uiso 0.5 1 calc R . . B 2
C6A C 0.3906(5) 0.0695(11) 0.4099(5) 0.030(3) Uani 0.5 1 d D U . C 1
H6AA H 0.422933 0.024857 0.418639 0.036 Uiso 0.5 1 calc R . . C 1
H6AB H 0.404812 0.136018 0.419573 0.036 Uiso 0.5 1 calc R . . C 1
O3B O 0.3642(5) 0.0822(9) 0.4521(6) 0.027(3) Uani 0.5 1 d D U . C 2
C6B C 0.3793(5) 0.0240(10) 0.4063(5) 0.028(3) Uani 0.5 1 d D U . C 2
H6BA H 0.363112 -0.041262 0.406919 0.033 Uiso 0.5 1 calc R . . C 2
H6BB H 0.420546 0.017177 0.416757 0.033 Uiso 0.5 1 calc R . . C 2
O3A O 0.3536(5) 0.0448(11) 0.4478(6) 0.031(3) Uani 0.5 1 d D U . C 1
C7 C 0.16034(18) 0.0327(4) 0.3317(2) 0.0227(11) Uani 1 1 d . . . . .
H7A H 0.131751 -0.016994 0.314699 0.027 Uiso 1 1 calc R . . . .
H7B H 0.163385 0.075849 0.297335 0.027 Uiso 1 1 calc R . . . .
C8 C 0.14179(18) 0.0913(4) 0.3808(2) 0.0224(11) Uani 1 1 d . . . . .
H8A H 0.106197 0.124823 0.361763 0.027 Uiso 1 1 calc R . . . .
H8B H 0.135271 0.047538 0.413334 0.027 Uiso 1 1 calc R . . . .
O4 O 0.18356(12) 0.1608(2) 0.40783(14) 0.0174(7) Uani 1 1 d . . . . .
C9 C 0.20798(18) -0.1008(4) 0.3941(2) 0.0219(10) Uani 1 1 d . . . . .
H9A H 0.200816 -0.158329 0.366893 0.026 Uiso 1 1 calc R . . . .
H9B H 0.175395 -0.091565 0.411769 0.026 Uiso 1 1 calc R . . . .
C10 C 0.26022(19) -0.1171(4) 0.4460(2) 0.0211(10) Uani 1 1 d . . . . .
H10A H 0.254827 -0.171767 0.472464 0.025 Uiso 1 1 calc R . . . .
H10B H 0.292771 -0.131185 0.429028 0.025 Uiso 1 1 calc R . . . .
O5 O 0.26845(15) -0.0296(3) 0.48015(16) 0.0313(9) Uani 1 1 d D . . . .
H5 H 0.2967(16) -0.016(4) 0.5112(19) 0.038 Uiso 1 1 d DR . . . .
O6 O 0.31660(12) 0.4338(3) 0.46897(14) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.24242(12) 0.4613(2) 0.38897(14) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.28887(18) 0.4841(4) 0.4238(2) 0.0205(10) Uani 1 1 d . . . . .
C12 C 0.31703(18) 0.5775(4) 0.4087(2) 0.0214(10) Uani 1 1 d . . . . .
C13 C 0.3565(2) 0.6209(5) 0.4662(2) 0.0298(12) Uani 1 1 d . . . . .
H13A H 0.384949 0.573109 0.485125 0.045 Uiso 1 1 calc R . . . .
H13B H 0.374729 0.678256 0.454562 0.045 Uiso 1 1 calc R . . . .
H13C H 0.335098 0.639184 0.495972 0.045 Uiso 1 1 calc R . . . .
C14 C 0.35131(19) 0.5465(4) 0.3630(2) 0.0258(11) Uani 1 1 d . . . . .
H14A H 0.379856 0.499601 0.383091 0.039 Uiso 1 1 calc R . . . .
H14B H 0.326389 0.516897 0.326436 0.039 Uiso 1 1 calc R . . . .
H14C H 0.369474 0.603241 0.350447 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2723(2) 0.6505(4) 0.3784(2) 0.0248(11) Uani 1 1 d . . . . .
H15A H 0.247371 0.621578 0.341582 0.037 Uiso 1 1 calc R . . . .
H15B H 0.250570 0.668914 0.407765 0.037 Uiso 1 1 calc R . . . .
H15C H 0.290201 0.707986 0.366355 0.037 Uiso 1 1 calc R . . . .
O8 O 0.37720(13) 0.2764(3) 0.49910(15) 0.0298(9) Uani 1 1 d . . . . .
O9 O 0.40575(12) 0.2063(3) 0.59211(14) 0.0225(8) Uani 1 1 d . . . . .
C16 C 0.41490(18) 0.2438(4) 0.5446(2) 0.0231(11) Uani 1 1 d . . . . .
C17 C 0.47530(19) 0.2584(4) 0.5407(2) 0.0267(12) Uani 1 1 d . . . . .
C18 C 0.5088(2) 0.1668(6) 0.5615(3) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.506784 0.150116 0.603523 0.082 Uiso 1 1 calc R . . . .
H18B H 0.493306 0.113744 0.533294 0.082 Uiso 1 1 calc R . . . .
H18C H 0.547941 0.177428 0.561045 0.082 Uiso 1 1 calc R . . . .
C19 C 0.4781(2) 0.2849(6) 0.4756(3) 0.0441(17) Uani 1 1 d . . . . .
H19A H 0.456465 0.343954 0.462578 0.066 Uiso 1 1 calc R . . . .
H19B H 0.517194 0.295818 0.475022 0.066 Uiso 1 1 calc R . . . .
H19C H 0.462560 0.232133 0.447272 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4986(3) 0.3422(7) 0.5841(5) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.496905 0.325720 0.626323 0.136 Uiso 1 1 calc R . . . .
H20B H 0.537507 0.354302 0.583463 0.136 Uiso 1 1 calc R . . . .
H20C H 0.476216 0.400348 0.570512 0.136 Uiso 1 1 calc R . . . .
O10 O 0.11775(13) 0.4553(3) 0.32919(15) 0.0245(8) Uani 1 1 d . . . . .
O11 O 0.14220(13) 0.4789(3) 0.42966(14) 0.0234(8) Uani 1 1 d . . . . .
C21 C 0.11686(18) 0.5082(4) 0.3751(2) 0.0215(10) Uani 1 1 d . . . . .
C22 C 0.08468(19) 0.6021(4) 0.3668(2) 0.0238(11) Uani 1 1 d . . . . .
C23 C 0.0239(2) 0.5777(5) 0.3665(3) 0.0410(15) Uani 1 1 d . . . . .
H23A H 0.001691 0.637159 0.361216 0.061 Uiso 1 1 calc R . . . .
H23B H 0.008350 0.533379 0.332298 0.061 Uiso 1 1 calc R . . . .
H23C H 0.023030 0.547027 0.405790 0.061 Uiso 1 1 calc R . . . .
C24 C 0.1088(2) 0.6720(4) 0.4200(3) 0.0324(13) Uani 1 1 d . . . . .
H24A H 0.087294 0.732217 0.413657 0.049 Uiso 1 1 calc R . . . .
H24B H 0.106633 0.642576 0.459287 0.049 Uiso 1 1 calc R . . . .
H24C H 0.147992 0.685811 0.421220 0.049 Uiso 1 1 calc R . . . .
C25 C 0.0868(3) 0.6482(5) 0.3048(3) 0.0435(16) Uani 1 1 d . . . . .
H25A H 0.065888 0.709180 0.299412 0.065 Uiso 1 1 calc R . . . .
H25B H 0.125753 0.660811 0.304639 0.065 Uiso 1 1 calc R . . . .
H25C H 0.069928 0.604115 0.270940 0.065 Uiso 1 1 calc R . . . .
N3 N 0.15286(16) 0.3001(3) 0.24859(17) 0.0217(9) Uani 1 1 d . . . . .
O12 O 0.12815(13) 0.2534(3) 0.28337(15) 0.0245(8) Uani 1 1 d . . . . .
O13 O 0.19558(13) 0.3488(3) 0.27662(14) 0.0227(8) Uani 1 1 d . . . . .
O14 O 0.13656(15) 0.2990(3) 0.19220(15) 0.0334(9) Uani 1 1 d . . . . .
N31 N 0.4196(3) 0.3455(6) 0.2914(3) 0.075(2) Uani 1 1 d . . . . .
C31 C 0.4619(3) 0.3785(5) 0.3134(3) 0.0458(16) Uani 1 1 d . . . . .
C32 C 0.5160(3) 0.4213(5) 0.3410(3) 0.0470(16) Uani 1 1 d . . . . .
H32A H 0.545525 0.380698 0.331991 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.521288 0.426080 0.385840 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.517800 0.485929 0.323667 0.070 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6240(7) 0.250000 0.064(3) Uani 1 2 d S T P . .
C33 C 0.500000 0.7073(8) 0.250000 0.044(2) Uani 1 2 d S T P . .
C34 C 0.500000 0.8120(7) 0.250000 0.043(2) Uani 1 2 d S T P . .
H34A H 0.494062 0.835561 0.207463 0.064 Uiso 0.5 1 calc GR . . . .
H34B H 0.536047 0.835561 0.274967 0.064 Uiso 0.5 1 calc GR . . . .
H34C H 0.469891 0.835561 0.267570 0.064 Uiso 0.5 1 calc GR . . . .
H3BA H 0.370(3) 0.050(4) 0.4873(10) 0.06(2) 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
Dy1 O1 2.317(3) . ?
Dy1 O2 2.447(3) . ?
Dy1 O4 2.424(3) . ?
Dy1 O7 2.353(3) . ?
Dy1 O9 2.392(3) 7_556 ?
Dy1 O10 2.406(3) . ?
Dy1 O11 2.594(4) . ?
Dy1 O12 2.486(3) . ?
Dy1 O13 2.479(3) . ?
Mn1 O1 1.897(3) 7_556 ?
Mn1 O1 1.913(3) . ?
Mn1 O2 2.176(3) . ?
Mn1 O4 2.227(3) 7_556 ?
Mn1 O6 1.965(4) . ?
Mn1 O8 1.958(3) . ?
Mn2 O1 2.289(3) 7_556 ?
Mn2 N1 2.388(4) . ?
Mn2 N2 2.342(4) . ?
Mn2 O2 2.193(4) . ?
Mn2 O3B 2.330(14) . ?
Mn2 O3A 2.223(16) . ?
Mn2 O4 2.173(3) . ?
Mn2 O5 2.339(4) . ?
N1 C1 1.476(6) . ?
N1 C3 1.487(7) . ?
N1 C5 1.478(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.509(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.494(5) . ?
N2 C7 1.476(6) . ?
N2 C9 1.478(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.434(5) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.451(11) . ?
C5 C6B 1.431(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.434(12) . ?
O3B C6B 1.424(12) . ?
O3B H3BA 0.885(19) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O3A H3BA 0.873(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.428(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.419(6) . ?
O5 H5 0.87(2) . ?
O6 C11 1.275(6) . ?
O7 C11 1.254(5) . ?
C11 C12 1.545(7) . ?
C12 C13 1.528(6) . ?
C12 C14 1.541(6) . ?
C12 C15 1.524(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.276(6) . ?
O9 C16 1.252(6) . ?
C16 C17 1.530(6) . ?
C17 C18 1.522(9) . ?
C17 C19 1.517(7) . ?
C17 C20 1.529(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.264(6) . ?
O11 C21 1.287(5) . ?
C21 C22 1.510(7) . ?
C22 C23 1.536(7) . ?
C22 C24 1.531(7) . ?
C22 C25 1.537(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.278(5) . ?
N3 O13 1.276(5) . ?
N3 O14 1.222(5) . ?
N31 C31 1.133(9) . ?
C31 C32 1.450(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.153(13) . ?
C33 C34 1.449(14) . ?
C34 H34A 0.9800 . ?
C34 H34A 0.9799 2_655 ?
C34 H34B 0.9800 . ?
C34 H34B 0.9800 2_655 ?
C34 H34C 0.9800 2_655 ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 72.81(10) . . ?
O1 Dy1 O4 74.26(11) . . ?
O1 Dy1 O7 81.73(11) . . ?
O1 Dy1 O9 85.45(10) . 7_556 ?
O1 Dy1 O10 125.78(11) . . ?
O1 Dy1 O11 73.87(10) . . ?
O1 Dy1 O12 150.51(12) . . ?
O1 Dy1 O13 146.63(10) . . ?
O2 Dy1 O11 133.64(10) . . ?
O2 Dy1 O12 101.28(11) . . ?
O2 Dy1 O13 78.12(10) . . ?
O4 Dy1 O2 66.62(10) . . ?
O4 Dy1 O11 131.41(10) . . ?
O4 Dy1 O12 76.92(11) . . ?
O4 Dy1 O13 108.77(11) . . ?
O7 Dy1 O2 73.84(11) . . ?
O7 Dy1 O4 138.17(10) . . ?
O7 Dy1 O9 138.78(12) . 7_556 ?
O7 Dy1 O10 79.18(12) . . ?
O7 Dy1 O11 70.26(11) . . ?
O7 Dy1 O12 125.24(11) . . ?
O7 Dy1 O13 74.67(11) . . ?
O9 Dy1 O2 138.09(12) 7_556 . ?
O9 Dy1 O4 73.25(11) 7_556 . ?
O9 Dy1 O10 77.10(12) 7_556 . ?
O9 Dy1 O11 68.56(12) 7_556 . ?
O9 Dy1 O12 80.39(11) 7_556 . ?
O9 Dy1 O13 127.72(10) 7_556 . ?
O10 Dy1 O2 144.44(11) . . ?
O10 Dy1 O4 142.49(11) . . ?
O10 Dy1 O11 51.94(10) . . ?
O10 Dy1 O12 75.94(12) . . ?
O10 Dy1 O13 72.67(11) . . ?
O12 Dy1 O11 123.18(11) . . ?
O13 Dy1 O11 118.05(11) . . ?
O13 Dy1 O12 51.59(11) . . ?
O1 Mn1 O1 81.40(14) 7_556 . ?
O1 Mn1 O2 87.31(12) . . ?
O1 Mn1 O2 88.15(13) 7_556 . ?
O1 Mn1 O4 88.54(12) . 7_556 ?
O1 Mn1 O4 87.54(12) 7_556 7_556 ?
O1 Mn1 O6 179.40(14) 7_556 . ?
O1 Mn1 O6 98.52(14) . . ?
O1 Mn1 O8 95.79(16) 7_556 . ?
O1 Mn1 O8 177.12(16) . . ?
O2 Mn1 O4 174.43(12) . 7_556 ?
O6 Mn1 O2 91.25(13) . . ?
O6 Mn1 O4 93.05(13) . 7_556 ?
O8 Mn1 O2 93.28(13) . . ?
O8 Mn1 O4 90.68(12) . 7_556 ?
O8 Mn1 O6 84.29(16) . . ?
O1 Mn2 N1 143.43(13) 7_556 . ?
O1 Mn2 N2 139.74(12) 7_556 . ?
O1 Mn2 O3B 82.9(3) 7_556 . ?
O1 Mn2 O5 79.04(12) 7_556 . ?
N2 Mn2 N1 76.72(13) . . ?
O2 Mn2 O1 78.60(11) . 7_556 ?
O2 Mn2 N1 76.77(13) . . ?
O2 Mn2 N2 128.08(12) . . ?
O2 Mn2 O3B 95.9(3) . . ?
O2 Mn2 O3A 109.6(4) . . ?
O2 Mn2 O5 157.63(12) . . ?
O3B Mn2 N1 73.2(3) . . ?
O3B Mn2 N2 117.6(3) . . ?
O3B Mn2 O5 80.6(3) . . ?
O3A Mn2 O1 89.7(3) . 7_556 ?
O3A Mn2 N1 73.8(3) . . ?
O3A Mn2 N2 104.6(3) . . ?
O3A Mn2 O5 69.5(4) . . ?
O4 Mn2 O1 80.99(11) . 7_556 ?
O4 Mn2 N1 117.80(12) . . ?
O4 Mn2 N2 78.70(13) . . ?
O4 Mn2 O2 75.56(12) . . ?
O4 Mn2 O3B 163.0(3) . . ?
O4 Mn2 O3A 168.4(3) . . ?
O4 Mn2 O5 101.64(13) . . ?
O5 Mn2 N1 122.34(15) . . ?
O5 Mn2 N2 71.60(13) . . ?
Mn1 O1 Dy1 103.54(13) . . ?
Mn1 O1 Dy1 103.15(13) 7_556 . ?
Mn1 O1 Mn1 98.59(14) 7_556 . ?
Mn1 O1 Mn2 98.20(13) 7_556 7_556 ?
Mn1 O1 Mn2 96.71(12) . 7_556 ?
Mn2 O1 Dy1 147.79(15) 7_556 . ?
C1 N1 Mn2 107.9(3) . . ?
C1 N1 C3 110.2(4) . . ?
C1 N1 C5 111.7(4) . . ?
C3 N1 Mn2 106.3(3) . . ?
C5 N1 Mn2 108.7(3) . . ?
C5 N1 C3 111.8(4) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.3(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.0(4) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 108.7(3) . . ?
C7 N2 Mn2 103.2(3) . . ?
C7 N2 C2 112.2(3) . . ?
C7 N2 C9 110.8(4) . . ?
C9 N2 Mn2 112.4(3) . . ?
C9 N2 C2 109.5(4) . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 113.0(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 109.5(4) . . ?
O2 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
Mn1 O2 Dy1 92.04(11) . . ?
Mn1 O2 Mn2 93.18(11) . . ?
Mn2 O2 Dy1 108.14(12) . . ?
C4 O2 Dy1 126.9(3) . . ?
C4 O2 Mn1 117.4(2) . . ?
C4 O2 Mn2 112.7(3) . . ?
N1 C5 H5AA 108.1 . . ?
N1 C5 H5AB 108.1 . . ?
N1 C5 H5BC 108.2 . . ?
N1 C5 H5BD 108.2 . . ?
H5AA C5 H5AB 107.3 . . ?
H5BC C5 H5BD 107.3 . . ?
C6A C5 N1 116.6(6) . . ?
C6A C5 H5AA 108.1 . . ?
C6A C5 H5AB 108.1 . . ?
C6B C5 N1 116.4(6) . . ?
C6B C5 H5BC 108.2 . . ?
C6B C5 H5BD 108.2 . . ?
C5 C6A H6AA 109.7 . . ?
C5 C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
O3A C6A C5 109.6(10) . . ?
O3A C6A H6AA 109.7 . . ?
O3A C6A H6AB 109.7 . . ?
Mn2 O3B H3BA 106(4) . . ?
C6B O3B Mn2 106.1(9) . . ?
C6B O3B H3BA 110(4) . . ?
C5 C6B H6BA 108.9 . . ?
C5 C6B H6BB 108.9 . . ?
O3B C6B C5 113.2(11) . . ?
O3B C6B H6BA 108.9 . . ?
O3B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.8 . . ?
Mn2 O3A H3BA 115(5) . . ?
C6A O3A Mn2 115.5(11) . . ?
C6A O3A H3BA 112(4) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.6(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.3(4) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Dy1 90.69(12) 7_556 . ?
Mn2 O4 Dy1 109.67(13) . . ?
Mn2 O4 Mn1 91.42(11) . 7_556 ?
C8 O4 Dy1 125.0(3) . . ?
C8 O4 Mn1 121.3(3) . 7_556 ?
C8 O4 Mn2 112.5(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.5(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.2(4) . . ?
O5 C10 H10A 110.7 . . ?
O5 C10 H10B 110.7 . . ?
Mn2 O5 H5 100(4) . . ?
C10 O5 Mn2 112.9(3) . . ?
C10 O5 H5 126(4) . . ?
C11 O6 Mn1 126.5(3) . . ?
C11 O7 Dy1 135.9(3) . . ?
O6 C11 C12 116.7(4) . . ?
O7 C11 O6 125.4(5) . . ?
O7 C11 C12 117.8(4) . . ?
C13 C12 C11 111.8(4) . . ?
C13 C12 C14 109.0(4) . . ?
C14 C12 C11 105.3(4) . . ?
C15 C12 C11 109.6(4) . . ?
C15 C12 C13 110.5(5) . . ?
C15 C12 C14 110.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 130.3(3) . . ?
C16 O9 Dy1 131.1(3) . 7_556 ?
O8 C16 C17 115.7(4) . . ?
O9 C16 O8 124.8(4) . . ?
O9 C16 C17 119.3(4) . . ?
C18 C17 C16 109.6(5) . . ?
C18 C17 C20 110.5(6) . . ?
C19 C17 C16 111.6(4) . . ?
C19 C17 C18 110.0(5) . . ?
C19 C17 C20 108.9(6) . . ?
C20 C17 C16 106.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Dy1 99.2(3) . . ?
C21 O11 Dy1 89.8(3) . . ?
O10 C21 Dy1 55.2(2) . . ?
O10 C21 O11 118.8(5) . . ?
O10 C21 C22 121.0(4) . . ?
O11 C21 Dy1 63.8(3) . . ?
O11 C21 C22 120.2(4) . . ?
C22 C21 Dy1 175.5(3) . . ?
C21 C22 C23 107.1(5) . . ?
C21 C22 C24 111.0(4) . . ?
C21 C22 C25 109.4(4) . . ?
C23 C22 C25 109.9(5) . . ?
C24 C22 C23 109.4(4) . . ?
C24 C22 C25 110.0(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Dy1 58.4(2) . . ?
O13 N3 Dy1 58.1(2) . . ?
O13 N3 O12 115.6(4) . . ?
O14 N3 Dy1 170.5(4) . . ?
O14 N3 O12 122.4(4) . . ?
O14 N3 O13 122.0(4) . . ?
N3 O12 Dy1 95.6(3) . . ?
N3 O13 Dy1 96.0(2) . . ?
N31 C31 C32 179.5(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.470(8) . 2_655 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34B 109.468(18) . 2_655 ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34C 109.469(18) . 2_655 ?
H34A C34 H34A 141.1 . 2_655 ?
H34A C34 H34B 109.5 2_655 2_655 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34B 56.3 . 2_655 ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 2_655 2_655 ?
H34A C34 H34C 56.3 . 2_655 ?
H34B C34 H34A 56.2 . 2_655 ?
H34B C34 H34B 141.1 . 2_655 ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 2_655 2_655 ?
H34B C34 H34C 56.2 . 2_655 ?
H34C C34 H34A 56.3 . 2_655 ?
H34C C34 H34B 56.2 . 2_655 ?
H34C C34 H34C 141.1 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O11 0.87(2) 1.81(2) 2.680(5) 174(6) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9-mn4ho2
_database_code_depnum_ccdc_archive 'CCDC 1560617'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H98 Ho2 Mn4 N6 O28, 3(C2 H3 N)'
_chemical_formula_sum            'C56 H107 Ho2 Mn4 N9 O28'
_chemical_formula_weight         1904.12
_chemical_melting_point          ?
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'
Ho Ho -0.2175 4.6783 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.650(4)
_cell_length_b                   13.825(2)
_cell_length_c                   22.304(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.549(2)
_cell_angle_gamma                90
_cell_volume                     7357.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0514 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.7001.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23782
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.880
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6773
_reflns_number_total             7736
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+51.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3B-H3BA = O3A-H3AA
 0.88 with sigma of 0.04
 C6A-C5 \\sim C6B-C5
 with sigma of 0.02
 O3A-C6A \\sim O3B-C6B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C5, C6A, C6B, O3B, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H5AA(0.5) H5AB(0.5) H5BC(0.5) H5BD(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) O3B(0.5) H3AA(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) O3A(0.5) H3BA(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5AA,H5AB), C5(H5BC,
 H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
5.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.18034(2) 0.33128(2) 0.38181(2) 0.01397(7) Uani 1 1 d . . . . .
Mn1 Mn 0.29807(3) 0.30286(5) 0.49190(3) 0.01429(15) Uani 1 1 d . . . . .
Mn2 Mn 0.26765(3) 0.10632(6) 0.41768(3) 0.01546(16) Uani 1 1 d . . . . .
O1 O 0.22012(13) 0.3240(2) 0.48665(13) 0.0148(7) Uani 1 1 d . . . . .
N1 N 0.30313(17) 0.1034(3) 0.32766(17) 0.0189(9) Uani 1 1 d . . . . .
C1 C 0.2651(2) 0.0431(4) 0.2803(2) 0.0217(11) Uani 1 1 d . . . . .
H1A H 0.285619 0.020050 0.250188 0.026 Uiso 1 1 calc R . . . .
H1B H 0.233413 0.083469 0.257547 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2420(2) -0.0436(4) 0.3075(2) 0.0201(10) Uani 1 1 d . . . . .
H2A H 0.214502 -0.077521 0.274138 0.024 Uiso 1 1 calc R . . . .
H2B H 0.272981 -0.089128 0.324818 0.024 Uiso 1 1 calc R . . . .
N2 N 0.21447(17) -0.0151(3) 0.35704(16) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.3031(2) 0.2049(4) 0.3062(2) 0.0216(11) Uani 1 1 d . . . . .
H3A H 0.266912 0.218363 0.276009 0.026 Uiso 1 1 calc R . . . .
H3B H 0.333214 0.212972 0.284424 0.026 Uiso 1 1 calc R . . . .
C4 C 0.31163(19) 0.2780(4) 0.3583(2) 0.0177(10) Uani 1 1 d . . . . .
H4A H 0.350442 0.273273 0.384493 0.021 Uiso 1 1 calc R . . . .
H4B H 0.306019 0.344192 0.340892 0.021 Uiso 1 1 calc R . . . .
O2 O 0.27285(13) 0.2603(2) 0.39513(13) 0.0150(7) Uani 1 1 d . . . . .
C5 C 0.3606(2) 0.0623(5) 0.3448(2) 0.0363(15) Uani 1 1 d D U . . .
H5AA H 0.358218 -0.007193 0.333738 0.044 Uiso 0.5 1 calc R . . A 1
H5AB H 0.382976 0.094396 0.319353 0.044 Uiso 0.5 1 calc R . . A 1
H5BC H 0.362652 0.010391 0.314867 0.044 Uiso 0.5 1 calc R . . B 2
H5BD H 0.387109 0.113670 0.339798 0.044 Uiso 0.5 1 calc R . . B 2
C6A C 0.3907(4) 0.0713(9) 0.4098(4) 0.018(2) Uani 0.5 1 d D U . C 1
H6AA H 0.424300 0.029265 0.418553 0.022 Uiso 0.5 1 calc R . . C 1
H6AB H 0.403189 0.138980 0.418842 0.022 Uiso 0.5 1 calc R . . C 1
O3B O 0.3627(6) 0.0828(8) 0.4506(6) 0.024(3) Uani 0.5 1 d D U . C 2
H3AA H 0.365(5) 0.036(12) 0.489(2) 0.028 Uiso 0.5 1 d DR . . D 1
C6B C 0.3795(5) 0.0234(9) 0.4060(4) 0.024(2) Uani 0.5 1 d D U . C 2
H6BA H 0.363968 -0.042434 0.406936 0.029 Uiso 0.5 1 calc R . . C 2
H6BB H 0.420913 0.018177 0.416895 0.029 Uiso 0.5 1 calc R . . C 2
O3A O 0.3544(6) 0.0433(9) 0.4485(6) 0.022(3) Uani 0.5 1 d D U . C 1
H3BA H 0.375(6) 0.045(11) 0.483(5) 0.026 Uiso 0.5 1 d DR . . E 2
C7 C 0.1596(2) 0.0330(4) 0.3313(2) 0.0205(10) Uani 1 1 d . . . . .
H7A H 0.130815 -0.016579 0.314651 0.025 Uiso 1 1 calc R . . . .
H7B H 0.162572 0.076010 0.296796 0.025 Uiso 1 1 calc R . . . .
C8 C 0.1418(2) 0.0921(4) 0.3809(2) 0.0199(10) Uani 1 1 d . . . . .
H8A H 0.106025 0.125569 0.362105 0.024 Uiso 1 1 calc R . . . .
H8B H 0.135442 0.048247 0.413538 0.024 Uiso 1 1 calc R . . . .
O4 O 0.18338(13) 0.1618(2) 0.40789(13) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.2080(2) -0.1005(4) 0.3934(2) 0.0209(10) Uani 1 1 d . . . . .
H9A H 0.201158 -0.158101 0.366124 0.025 Uiso 1 1 calc R . . . .
H9B H 0.175127 -0.091810 0.410839 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2597(2) -0.1166(4) 0.4453(2) 0.0194(10) Uani 1 1 d . . . . .
H10A H 0.254348 -0.172021 0.471379 0.023 Uiso 1 1 calc R . . . .
H10B H 0.292612 -0.129801 0.428642 0.023 Uiso 1 1 calc R . . . .
O5 O 0.26745(17) -0.0299(3) 0.48019(15) 0.0280(9) Uani 1 1 d D . . . .
H5 H 0.2960(19) -0.019(5) 0.510(2) 0.034 Uiso 1 1 d DR . . . .
O6 O 0.31699(14) 0.4338(3) 0.46887(14) 0.0217(8) Uani 1 1 d . . . . .
O7 O 0.24249(13) 0.4612(2) 0.38957(14) 0.0173(7) Uani 1 1 d . . . . .
C11 C 0.2888(2) 0.4846(4) 0.4238(2) 0.0197(10) Uani 1 1 d . . . . .
C12 C 0.3171(2) 0.5770(4) 0.4089(2) 0.0195(10) Uani 1 1 d . . . . .
C13 C 0.3568(2) 0.6209(5) 0.4665(2) 0.0297(13) Uani 1 1 d . . . . .
H13A H 0.385256 0.573024 0.485526 0.045 Uiso 1 1 calc R . . . .
H13B H 0.375090 0.678119 0.454665 0.045 Uiso 1 1 calc R . . . .
H13C H 0.335373 0.639472 0.496262 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3517(2) 0.5466(4) 0.3626(2) 0.0243(11) Uani 1 1 d . . . . .
H14A H 0.380226 0.499269 0.382323 0.036 Uiso 1 1 calc R . . . .
H14B H 0.326721 0.517609 0.325719 0.036 Uiso 1 1 calc R . . . .
H14C H 0.370020 0.603617 0.350413 0.036 Uiso 1 1 calc R . . . .
C15 C 0.2726(2) 0.6506(4) 0.3788(2) 0.0240(11) Uani 1 1 d . . . . .
H15A H 0.247402 0.621893 0.341987 0.036 Uiso 1 1 calc R . . . .
H15B H 0.250965 0.669258 0.408334 0.036 Uiso 1 1 calc R . . . .
H15C H 0.290682 0.707905 0.366737 0.036 Uiso 1 1 calc R . . . .
O8 O 0.37743(14) 0.2758(3) 0.49938(14) 0.0256(8) Uani 1 1 d . . . . .
O9 O 0.40523(14) 0.2055(3) 0.59234(15) 0.0223(8) Uani 1 1 d . . . . .
C16 C 0.41489(19) 0.2432(4) 0.5453(2) 0.0215(11) Uani 1 1 d . . . . .
C17 C 0.4755(2) 0.2569(5) 0.5413(2) 0.0286(13) Uani 1 1 d . . . . .
C18 C 0.5082(3) 0.1646(6) 0.5609(4) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.492398 0.112683 0.531813 0.081 Uiso 1 1 calc R . . . .
H18B H 0.547505 0.174824 0.560879 0.081 Uiso 1 1 calc R . . . .
H18C H 0.505722 0.146611 0.602615 0.081 Uiso 1 1 calc R . . . .
C19 C 0.4782(3) 0.2845(6) 0.4759(3) 0.053(2) Uani 1 1 d . . . . .
H19A H 0.456985 0.344259 0.463508 0.080 Uiso 1 1 calc R . . . .
H19B H 0.517344 0.294471 0.475094 0.080 Uiso 1 1 calc R . . . .
H19C H 0.461949 0.232400 0.447210 0.080 Uiso 1 1 calc R . . . .
C20 C 0.4990(3) 0.3387(7) 0.5855(5) 0.084(3) Uani 1 1 d . . . . .
H20A H 0.477324 0.397706 0.572043 0.126 Uiso 1 1 calc R . . . .
H20B H 0.496484 0.321455 0.627304 0.126 Uiso 1 1 calc R . . . .
H20C H 0.538267 0.349668 0.585569 0.126 Uiso 1 1 calc R . . . .
O10 O 0.11807(14) 0.4555(3) 0.32972(15) 0.0233(8) Uani 1 1 d . . . . .
O11 O 0.14268(14) 0.4794(3) 0.43032(14) 0.0214(8) Uani 1 1 d . . . . .
C21 C 0.1171(2) 0.5079(4) 0.3757(2) 0.0197(10) Uani 1 1 d . . . . .
C22 C 0.0847(2) 0.6028(4) 0.3673(2) 0.0227(11) Uani 1 1 d . . . . .
C23 C 0.0244(2) 0.5784(5) 0.3670(3) 0.0425(16) Uani 1 1 d . . . . .
H23A H 0.002046 0.637849 0.361632 0.064 Uiso 1 1 calc R . . . .
H23B H 0.008840 0.533924 0.332767 0.064 Uiso 1 1 calc R . . . .
H23C H 0.023532 0.547740 0.406328 0.064 Uiso 1 1 calc R . . . .
C24 C 0.1092(3) 0.6725(4) 0.4201(3) 0.0333(13) Uani 1 1 d . . . . .
H24A H 0.147988 0.687893 0.419968 0.050 Uiso 1 1 calc R . . . .
H24B H 0.086927 0.732041 0.414541 0.050 Uiso 1 1 calc R . . . .
H24C H 0.108440 0.642353 0.459602 0.050 Uiso 1 1 calc R . . . .
C25 C 0.0873(3) 0.6488(5) 0.3055(3) 0.0452(17) Uani 1 1 d . . . . .
H25A H 0.126266 0.664112 0.306360 0.068 Uiso 1 1 calc R . . . .
H25B H 0.072198 0.603430 0.271650 0.068 Uiso 1 1 calc R . . . .
H25C H 0.064935 0.708322 0.298968 0.068 Uiso 1 1 calc R . . . .
N3 N 0.15325(17) 0.3008(3) 0.24967(17) 0.0209(9) Uani 1 1 d . . . . .
O12 O 0.12822(14) 0.2549(3) 0.28450(14) 0.0224(8) Uani 1 1 d . . . . .
O13 O 0.19582(14) 0.3494(3) 0.27753(14) 0.0210(8) Uani 1 1 d . . . . .
O14 O 0.13708(17) 0.2989(3) 0.19329(15) 0.0327(9) Uani 1 1 d . . . . .
N31 N 0.4199(3) 0.3454(6) 0.2911(4) 0.079(2) Uani 1 1 d . . . . .
C31 C 0.4619(3) 0.3788(6) 0.3135(3) 0.0496(18) Uani 1 1 d . . . . .
C32 C 0.5155(3) 0.4213(6) 0.3412(3) 0.057(2) Uani 1 1 d . . . . .
H32A H 0.545233 0.374906 0.339751 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.517535 0.437966 0.384429 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.520360 0.479847 0.318392 0.085 Uiso 1 1 calc GR . . . .
N32 N 0.500000 0.6251(7) 0.250000 0.064(3) Uani 1 2 d S T P . .
C33 C 0.500000 0.7082(8) 0.250000 0.044(2) Uani 1 2 d S T P . .
C34 C 0.500000 0.8133(7) 0.250000 0.044(2) Uani 1 2 d S T P . .
H34A H 0.462384 0.836964 0.229711 0.066 Uiso 0.5 1 calc GR . . . .
H34B H 0.526779 0.836965 0.227510 0.066 Uiso 0.5 1 calc GR . . . .
H34C H 0.510837 0.836965 0.292779 0.066 Uiso 0.5 1 calc GR . . . .


_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
Ho1 O1 2.299(3) . ?
Ho1 O2 2.431(3) . ?
Ho1 O4 2.411(3) . ?
Ho1 O7 2.338(3) . ?
Ho1 O9 2.377(3) 7_556 ?
Ho1 O10 2.400(4) . ?
Ho1 O11 2.594(4) . ?
Ho1 O12 2.465(3) . ?
Ho1 O13 2.463(3) . ?
Mn1 O1 1.901(3) 7_556 ?
Mn1 O1 1.918(3) . ?
Mn1 O2 2.172(3) . ?
Mn1 O4 2.220(3) 7_556 ?
Mn1 O6 1.970(4) . ?
Mn1 O8 1.957(3) . ?
Mn2 O1 2.291(3) 7_556 ?
Mn2 N1 2.383(4) . ?
Mn2 N2 2.340(4) . ?
Mn2 O2 2.198(3) . ?
Mn2 O3B 2.296(14) . ?
Mn2 O3A 2.250(16) . ?
Mn2 O4 2.173(3) . ?
Mn2 O5 2.343(4) . ?
N1 C1 1.481(6) . ?
N1 C3 1.484(7) . ?
N1 C5 1.484(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.488(5) . ?
N2 C7 1.486(6) . ?
N2 C9 1.463(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.429(5) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6A 1.458(10) . ?
C5 C6B 1.431(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.445(11) . ?
O3B C6B 1.430(12) . ?
O3B H3BA 0.87(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
O3A H3AA 0.88(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.426(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.416(6) . ?
O5 H5 0.85(3) . ?
O6 C11 1.280(6) . ?
O7 C11 1.245(6) . ?
C11 C12 1.533(7) . ?
C12 C13 1.532(7) . ?
C12 C14 1.554(7) . ?
C12 C15 1.522(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.276(6) . ?
O9 C16 1.247(6) . ?
C16 C17 1.531(6) . ?
C17 C18 1.513(9) . ?
C17 C19 1.524(8) . ?
C17 C20 1.515(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.260(6) . ?
O11 C21 1.285(5) . ?
C21 C22 1.524(7) . ?
C22 C23 1.522(8) . ?
C22 C24 1.524(7) . ?
C22 C25 1.533(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 O12 1.276(5) . ?
N3 O13 1.269(5) . ?
N3 O14 1.220(5) . ?
N31 C31 1.131(10) . ?
C31 C32 1.435(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N32 C33 1.150(14) . ?
C33 C34 1.453(14) . ?
C34 H34A 0.9800 . ?
C34 H34A 0.9800(12) 2_655 ?
C34 H34B 0.9800 . ?
C34 H34B 0.9800 2_655 ?
C34 H34C 0.9800 2_655 ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O2 73.19(10) . . ?
O1 Ho1 O4 74.49(11) . . ?
O1 Ho1 O7 81.63(11) . . ?
O1 Ho1 O9 85.51(11) . 7_556 ?
O1 Ho1 O10 125.54(11) . . ?
O1 Ho1 O11 73.52(11) . . ?
O1 Ho1 O12 150.63(12) . . ?
O1 Ho1 O13 146.85(11) . . ?
O2 Ho1 O11 133.67(10) . . ?
O2 Ho1 O12 101.54(11) . . ?
O2 Ho1 O13 78.08(10) . . ?
O4 Ho1 O2 66.85(11) . . ?
O4 Ho1 O11 131.25(10) . . ?
O4 Ho1 O12 76.92(11) . . ?
O4 Ho1 O13 108.91(11) . . ?
O7 Ho1 O2 73.98(11) . . ?
O7 Ho1 O4 138.46(11) . . ?
O7 Ho1 O9 138.69(12) . 7_556 ?
O7 Ho1 O10 79.27(12) . . ?
O7 Ho1 O11 70.08(11) . . ?
O7 Ho1 O12 125.52(11) . . ?
O7 Ho1 O13 74.78(11) . . ?
O9 Ho1 O2 138.25(12) 7_556 . ?
O9 Ho1 O4 73.09(12) 7_556 . ?
O9 Ho1 O10 76.82(12) 7_556 . ?
O9 Ho1 O11 68.63(12) 7_556 . ?
O9 Ho1 O12 79.86(11) 7_556 . ?
O9 Ho1 O13 127.47(11) 7_556 . ?
O10 Ho1 O2 144.51(11) . . ?
O10 Ho1 O4 142.14(11) . . ?
O10 Ho1 O11 52.03(10) . . ?
O10 Ho1 O12 75.62(12) . . ?
O10 Ho1 O13 72.65(11) . . ?
O12 Ho1 O11 122.92(11) . . ?
O13 Ho1 O11 118.04(11) . . ?
O13 Ho1 O12 51.84(11) . . ?
O1 Mn1 O1 81.94(15) 7_556 . ?
O1 Mn1 O2 87.04(12) . . ?
O1 Mn1 O2 88.48(13) 7_556 . ?
O1 Mn1 O4 87.23(12) 7_556 7_556 ?
O1 Mn1 O4 88.73(12) . 7_556 ?
O1 Mn1 O6 179.43(14) 7_556 . ?
O1 Mn1 O6 98.24(14) . . ?
O1 Mn1 O8 95.50(16) 7_556 . ?
O1 Mn1 O8 177.34(16) . . ?
O2 Mn1 O4 174.36(12) . 7_556 ?
O6 Mn1 O2 91.00(13) . . ?
O6 Mn1 O4 93.31(13) . 7_556 ?
O8 Mn1 O2 93.63(13) . . ?
O8 Mn1 O4 90.43(12) . 7_556 ?
O8 Mn1 O6 84.32(16) . . ?
O1 Mn2 N1 143.27(13) 7_556 . ?
O1 Mn2 N2 139.78(12) 7_556 . ?
O1 Mn2 O3B 82.9(3) 7_556 . ?
O1 Mn2 O5 78.66(12) 7_556 . ?
N2 Mn2 N1 76.80(14) . . ?
N2 Mn2 O5 71.50(13) . . ?
O2 Mn2 O1 78.71(11) . 7_556 ?
O2 Mn2 N1 76.64(13) . . ?
O2 Mn2 N2 128.24(12) . . ?
O2 Mn2 O3B 95.6(3) . . ?
O2 Mn2 O3A 109.8(3) . . ?
O2 Mn2 O5 157.37(12) . . ?
O3B Mn2 N1 72.9(3) . . ?
O3B Mn2 N2 117.5(3) . . ?
O3B Mn2 O5 81.4(3) . . ?
O3A Mn2 O1 89.2(3) . 7_556 ?
O3A Mn2 N1 74.3(3) . . ?
O3A Mn2 N2 104.5(3) . . ?
O3A Mn2 O5 69.6(3) . . ?
O4 Mn2 O1 81.03(11) . 7_556 ?
O4 Mn2 N1 117.72(12) . . ?
O4 Mn2 N2 79.20(13) . . ?
O4 Mn2 O2 75.20(12) . . ?
O4 Mn2 O3B 162.8(3) . . ?
O4 Mn2 O3A 168.0(3) . . ?
O4 Mn2 O5 101.45(13) . . ?
O5 Mn2 N1 122.92(14) . . ?
Mn1 O1 Ho1 103.50(13) . . ?
Mn1 O1 Ho1 103.25(13) 7_556 . ?
Mn1 O1 Mn1 98.06(15) 7_556 . ?
Mn1 O1 Mn2 97.92(12) 7_556 7_556 ?
Mn1 O1 Mn2 96.42(12) . 7_556 ?
Mn2 O1 Ho1 148.36(16) 7_556 . ?
C1 N1 Mn2 108.0(3) . . ?
C1 N1 C3 110.7(4) . . ?
C1 N1 C5 111.2(4) . . ?
C3 N1 Mn2 106.6(3) . . ?
C3 N1 C5 111.6(4) . . ?
C5 N1 Mn2 108.5(3) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.2(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 112.0(4) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C2 N2 Mn2 109.0(3) . . ?
C7 N2 Mn2 103.0(3) . . ?
C7 N2 C2 111.8(3) . . ?
C9 N2 Mn2 112.5(3) . . ?
C9 N2 C2 109.4(4) . . ?
C9 N2 C7 111.1(4) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.2(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C4 C3 110.0(4) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
Mn1 O2 Ho1 92.15(11) . . ?
Mn1 O2 Mn2 93.07(11) . . ?
Mn2 O2 Ho1 108.18(13) . . ?
C4 O2 Ho1 127.1(3) . . ?
C4 O2 Mn1 117.3(3) . . ?
C4 O2 Mn2 112.5(3) . . ?
N1 C5 H5AA 108.3 . . ?
N1 C5 H5AB 108.3 . . ?
N1 C5 H5BC 108.1 . . ?
N1 C5 H5BD 108.1 . . ?
H5AA C5 H5AB 107.4 . . ?
H5BC C5 H5BD 107.3 . . ?
C6A C5 N1 116.0(6) . . ?
C6A C5 H5AA 108.3 . . ?
C6A C5 H5AB 108.3 . . ?
C6B C5 N1 116.8(6) . . ?
C6B C5 H5BC 108.1 . . ?
C6B C5 H5BD 108.1 . . ?
C5 C6A H6AA 109.8 . . ?
C5 C6A H6AB 109.8 . . ?
H6AA C6A H6AB 108.2 . . ?
O3A C6A C5 109.5(9) . . ?
O3A C6A H6AA 109.8 . . ?
O3A C6A H6AB 109.8 . . ?
Mn2 O3B H3BA 118(9) . . ?
C6B O3B Mn2 108.0(9) . . ?
C6B O3B H3BA 97(10) . . ?
C5 C6B H6BA 109.3 . . ?
C5 C6B H6BB 109.3 . . ?
O3B C6B C5 111.5(10) . . ?
O3B C6B H6BA 109.3 . . ?
O3B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
Mn2 O3A H3AA 112(9) . . ?
C6A O3A Mn2 113.5(10) . . ?
C6A O3A H3AA 125(9) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.1(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O4 C8 C7 111.1(4) . . ?
O4 C8 H8A 109.4 . . ?
O4 C8 H8B 109.4 . . ?
Mn1 O4 Ho1 90.85(11) 7_556 . ?
Mn2 O4 Ho1 109.76(13) . . ?
Mn2 O4 Mn1 91.52(11) . 7_556 ?
C8 O4 Ho1 125.4(3) . . ?
C8 O4 Mn1 121.2(3) . 7_556 ?
C8 O4 Mn2 111.8(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.8(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
O5 C10 C9 105.5(4) . . ?
O5 C10 H10A 110.6 . . ?
O5 C10 H10B 110.6 . . ?
Mn2 O5 H5 101(4) . . ?
C10 O5 Mn2 112.0(3) . . ?
C10 O5 H5 123(4) . . ?
C11 O6 Mn1 126.3(3) . . ?
C11 O7 Ho1 136.6(3) . . ?
O6 C11 C12 116.1(4) . . ?
O7 C11 O6 124.9(5) . . ?
O7 C11 C12 118.7(4) . . ?
C11 C12 C14 105.9(4) . . ?
C13 C12 C11 112.2(4) . . ?
C13 C12 C14 108.9(4) . . ?
C15 C12 C11 109.6(4) . . ?
C15 C12 C13 110.1(5) . . ?
C15 C12 C14 110.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 129.9(3) . . ?
C16 O9 Ho1 131.5(3) . 7_556 ?
O8 C16 C17 115.4(4) . . ?
O9 C16 O8 124.8(4) . . ?
O9 C16 C17 119.8(4) . . ?
C18 C17 C16 109.6(5) . . ?
C18 C17 C19 109.8(5) . . ?
C18 C17 C20 110.7(6) . . ?
C19 C17 C16 111.4(4) . . ?
C20 C17 C16 105.9(5) . . ?
C20 C17 C19 109.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Ho1 99.1(3) . . ?
C21 O11 Ho1 89.3(3) . . ?
O10 C21 Ho1 55.3(3) . . ?
O10 C21 O11 119.4(5) . . ?
O10 C21 C22 120.8(4) . . ?
O11 C21 Ho1 64.2(3) . . ?
O11 C21 C22 119.8(4) . . ?
C22 C21 Ho1 175.3(3) . . ?
C21 C22 C24 110.8(4) . . ?
C21 C22 C25 109.2(4) . . ?
C23 C22 C21 106.9(5) . . ?
C23 C22 C24 109.9(5) . . ?
C23 C22 C25 110.4(5) . . ?
C24 C22 C25 109.5(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 N3 Ho1 58.3(2) . . ?
O13 N3 Ho1 58.1(2) . . ?
O13 N3 O12 115.6(4) . . ?
O14 N3 Ho1 171.1(4) . . ?
O14 N3 O12 122.3(4) . . ?
O14 N3 O13 122.1(4) . . ?
N3 O12 Ho1 95.6(3) . . ?
N3 O13 Ho1 95.9(2) . . ?
N31 C31 C32 179.2(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N32 C33 C34 180.0 . . ?
C33 C34 H34A 109.47(4) . 2_655 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34B 109.471(6) . 2_655 ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34C 109.472(4) . 2_655 ?
H34A C34 H34A 141.1 . 2_655 ?
H34A C34 H34B 109.5 2_655 2_655 ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34B 56.3 . 2_655 ?
H34A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 2_655 2_655 ?
H34A C34 H34C 56.2 . 2_655 ?
H34B C34 H34A 56.2 . 2_655 ?
H34B C34 H34B 141.1 . 2_655 ?
H34B C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 2_655 2_655 ?
H34B C34 H34C 56.3 . 2_655 ?
H34C C34 H34A 56.3 . 2_655 ?
H34C C34 H34B 56.2 . 2_655 ?
H34C C34 H34C 141.1 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O11 0.88(4) 1.87(6) 2.704(13) 158(13) 7_556 yes
O3B H3BA O11 0.87(4) 2.12(10) 2.827(13) 137(13) 7_556 yes
O5 H5 O11 0.85(3) 1.83(4) 2.675(5) 172(6) 7_556 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20-mn4sm2
_database_code_depnum_ccdc_archive 'CCDC 1560628'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59.96 H115.88 Mn4 N4 O26 Sm2, 2(C2 H3 N), C7 H8, H2 O'
_chemical_formula_sum            'C71 H132 Mn4 N6 O27 Sm2'
_chemical_formula_weight         2022.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1856(10)
_cell_length_b                   14.5451(5)
_cell_length_c                   21.9395(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.614(1)
_cell_angle_gamma                90
_cell_volume                     8666.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0540 before and 0.0268 after correction.
The Ratio of minimum to maximum transmission is 0.7306.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.120
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8227
_reflns_number_total             9738
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     445
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+10.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C46-C47
 1.5 with sigma of 0.02
 O5B-H5B = O5A-H5A = O3B-H3B = O3A-H3A
 0.88 with sigma of 0.04
 H3B-O12 = H5A-O12 = H5B-O12
 1.95 with sigma of 0.02
 C12-C13A \\sim C12-C13B \\sim C12-C13C \\sim C12-C14A \\sim C12-C14B \\sim
C12-C14C \\sim C12-C15A ~
 C12-C15B \\sim C12-C15C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2A \\sim C13C \\sim C15A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C32A) = Uanis(C32B)
4. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31B, C31B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N31A, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27B, C30B, C29B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30A, C27A, C29A, C28A, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22A, C24A, C24B, C22B, C25B, C25A, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, N2B, N2A, Mn2, C9B, C9A, C10B, C10A, O5B, O5A, C2B, C2A, C1B, C1A, N1B,
 N1A, C3, C5B, C6B, C5A, C6A, O3B, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21, C22B, C23, C24B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22A, C23, C24A, C25A}
{C26, C27B, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27A, C28A, C29A, C30A}
{N31B, C31B, C32B} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31A, C31A, C32A}
6. Others
 Fixed Sof: N1A(0.55) C1A(0.55) H1AA(0.55) H1AB(0.55) C2A(0.55) H2AA(0.55)
 H2AB(0.55) N2A(0.55) N1B(0.45) C1B(0.45) H1BA(0.45) H1BB(0.45) C2B(0.45)
 H2BA(0.45) H2BB(0.45) N2B(0.45) H3AA(0.55) H3AB(0.55) H3BC(0.45) H3BD(0.45)
 C5A(0.55) H5AA(0.55) H5AB(0.55) C6A(0.55) H6AA(0.55) H6AB(0.55) O3A(0.55)
 H3A(0.55) C5B(0.45) H5BA(0.45) H5BB(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45)
 O3B(0.45) H3B(0.45) H7AA(0.55) H7AB(0.55) H7BC(0.45) H7BD(0.45) C9A(0.55)
 H9AA(0.55) H9AB(0.55) C10A(0.55) H10A(0.55) H10B(0.55) O5A(0.55) H5A(0.55)
 C9B(0.45) H9BA(0.45) H9BB(0.45) C10B(0.45) H10C(0.45) H10D(0.45) O5B(0.45)
 H5B(0.45) C13A(0.47) H13A(0.47) H13B(0.47) H13C(0.47) C14A(0.47) H14A(0.47)
 H14B(0.47) H14C(0.47) C15A(0.47) H15A(0.47) H15B(0.47) H15C(0.47) C14B(0.29)
 H14D(0.29) H14E(0.29) H14F(0.29) C13B(0.29) H13D(0.29) H13E(0.29) H13F(0.29)
 C15B(0.29) H15D(0.29) H15E(0.29) H15F(0.29) C13C(0.24) H13G(0.24) H13H(0.24)
 H13I(0.24) C14C(0.24) H14G(0.24) H14H(0.24) H14I(0.24) C15C(0.24) H15G(0.24)
 H15H(0.24) H15I(0.24) C22A(0.5) H23A(0.45) H23B(0.45) H23C(0.45) H23D(0.55)
 H23E(0.55) H23F(0.55) C24A(0.45) H24A(0.45) H24B(0.45) H24C(0.45) C25A(0.45)
 H25A(0.45) H25B(0.45) H25C(0.45) C22B(0.5) C24B(0.54) H24D(0.54) H24E(0.54)
 H24F(0.54) C25B(0.54) H25D(0.54) H25E(0.54) H25F(0.54) C27A(0.5) C28A(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
 C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C27B(0.5) C28B(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30B(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5) N31A(0.5) C31A(0.5) C32A(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) N31B(0.5) C31B(0.5) C32B(0.5) H32D(0.5) H32E(0.5)
 H32F(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5)
 H44(0.5) C45(0.5) H45(0.5) C46(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 O51B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
  C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
7.b Me refined with riding coordinates:
 C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C14B(H14D,
 H14E,H14F), C13B(H13D,H13E,H13F), C15B(H15D,H15E,H15F), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C24B(H24D,H24E,H24F), C25B(H25D,
 H25E,H25F), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F)
7.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
7.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
7.e Idealised Me refined as rotating group:
 C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Sm1 Sm 0.18008(2) 0.26276(2) 0.60598(2) 0.01610(5) Uani 1 1 d . . . . .
Mn1 Mn 0.25465(2) 0.34902(3) 0.49938(2) 0.01497(9) Uani 1 1 d . . . . .
Mn2 Mn 0.18098(2) 0.25952(3) 0.40066(2) 0.02441(11) Uani 1 1 d . U . . .
O1 O 0.20451(6) 0.25733(11) 0.50232(8) 0.0139(4) Uani 1 1 d . . . . .
N1A N 0.15895(19) 0.3771(4) 0.3270(2) 0.0210(10) Uani 0.55 1 d . U P A 1
C1A C 0.1319(2) 0.3325(4) 0.2748(2) 0.0257(11) Uani 0.55 1 d . U P A 1
H1AA H 0.132583 0.373508 0.238776 0.031 Uiso 0.55 1 calc R . P A 1
H1AB H 0.097116 0.323985 0.284882 0.031 Uiso 0.55 1 calc R . P A 1
C2A C 0.1537(4) 0.2401(5) 0.2587(4) 0.0278(17) Uani 0.55 1 d . U P A 1
H2AA H 0.132497 0.210935 0.226282 0.033 Uiso 0.55 1 calc R . P A 1
H2AB H 0.186624 0.249725 0.242399 0.033 Uiso 0.55 1 calc R . P A 1
N2A N 0.1582(2) 0.1773(4) 0.3121(3) 0.0191(12) Uani 0.55 1 d . U P A 1
N1B N 0.1692(2) 0.3395(5) 0.3076(3) 0.0234(13) Uani 0.45 1 d . U P A 2
C1B C 0.1608(5) 0.2756(6) 0.2557(5) 0.030(2) Uani 0.45 1 d . U P A 2
H1BA H 0.193082 0.255261 0.241477 0.036 Uiso 0.45 1 calc R . P A 2
H1BB H 0.143522 0.308804 0.221707 0.036 Uiso 0.45 1 calc R . P A 2
C2B C 0.1311(3) 0.1920(5) 0.2713(3) 0.0279(15) Uani 0.45 1 d . U P A 2
H2BA H 0.096858 0.211135 0.278449 0.034 Uiso 0.45 1 calc R . P A 2
H2BB H 0.129988 0.149289 0.236101 0.034 Uiso 0.45 1 calc R . P A 2
N2B N 0.1514(3) 0.1433(5) 0.3257(3) 0.0200(15) Uani 0.45 1 d . U P A 2
C3 C 0.21035(12) 0.4058(3) 0.30602(15) 0.0382(9) Uani 1 1 d . U . . .
H3AA H 0.225193 0.355692 0.282427 0.046 Uiso 0.55 1 calc R . P A 1
H3AB H 0.207868 0.461486 0.280151 0.046 Uiso 0.55 1 calc R . P A 1
H3BC H 0.196600 0.465140 0.291213 0.046 Uiso 0.45 1 calc R . P A 2
H3BD H 0.232953 0.383846 0.275011 0.046 Uiso 0.45 1 calc R . P A 2
C4 C 0.24112(11) 0.4249(2) 0.36419(13) 0.0249(6) Uani 1 1 d . . . . .
H4A H 0.273698 0.449242 0.353776 0.030 Uiso 1 1 calc R . . . .
H4B H 0.224583 0.471909 0.388664 0.030 Uiso 1 1 calc R . . . .
O2 O 0.24750(7) 0.34234(13) 0.39913(8) 0.0197(4) Uani 1 1 d . . . . .
C5A C 0.1272(2) 0.4500(4) 0.3508(3) 0.0221(12) Uiso 0.55 1 d . U P A 1
H5AA H 0.106350 0.476314 0.316959 0.027 Uiso 0.55 1 calc R . P A 1
H5AB H 0.147924 0.499910 0.368755 0.027 Uiso 0.55 1 calc R . P A 1
C6A C 0.0948(2) 0.4116(4) 0.3987(3) 0.0237(12) Uani 0.55 1 d . U P A 1
H6AA H 0.073782 0.460280 0.415286 0.028 Uiso 0.55 1 calc R . P A 1
H6AB H 0.073483 0.361909 0.381554 0.028 Uiso 0.55 1 calc R . P A 1
O3A O 0.12850(16) 0.3765(3) 0.4451(2) 0.0220(9) Uani 0.55 1 d D U P A 1
H3A H 0.112(2) 0.355(4) 0.474(2) 0.026 Uiso 0.55 1 d DR . P B 1
C5B C 0.1247(3) 0.3955(5) 0.3143(3) 0.0304(15) Uani 0.45 1 d . U P A 2
H5BA H 0.095566 0.358694 0.300850 0.036 Uiso 0.45 1 calc R . P A 2
H5BB H 0.126236 0.449490 0.287028 0.036 Uiso 0.45 1 calc R . P A 2
C6B C 0.1180(3) 0.4283(6) 0.3778(4) 0.0323(17) Uani 0.45 1 d . U P A 2
H6BA H 0.144030 0.472972 0.390179 0.039 Uiso 0.45 1 calc R . P A 2
H6BB H 0.085527 0.458419 0.380715 0.039 Uiso 0.45 1 calc R . P A 2
O3B O 0.1211(2) 0.3489(4) 0.4158(3) 0.0332(13) Uani 0.45 1 d D U P A 2
H3B H 0.115(3) 0.326(6) 0.453(2) 0.040 Uiso 0.45 1 d DR . P C 2
C7 C 0.19737(11) 0.1013(2) 0.30747(14) 0.0309(7) Uani 1 1 d . U . . .
H7AA H 0.180957 0.045267 0.290889 0.037 Uiso 0.55 1 calc R . P A 1
H7AB H 0.221450 0.121211 0.277641 0.037 Uiso 0.55 1 calc R . P A 1
H7BC H 0.216563 0.145261 0.283638 0.037 Uiso 0.45 1 calc R . P A 2
H7BD H 0.190550 0.045859 0.282274 0.037 Uiso 0.45 1 calc R . P A 2
C8 C 0.22546(11) 0.0758(2) 0.36647(13) 0.0252(7) Uani 1 1 d . . . . .
H8A H 0.204693 0.035787 0.391229 0.030 Uiso 1 1 calc R . . . .
H8B H 0.255476 0.040992 0.357049 0.030 Uiso 1 1 calc R . . . .
O4 O 0.23893(7) 0.15621(13) 0.40049(8) 0.0201(4) Uani 1 1 d . . . . .
C9A C 0.1103(2) 0.1329(5) 0.3224(3) 0.0301(13) Uani 0.55 1 d . U P A 1
H9AA H 0.083714 0.173466 0.305834 0.036 Uiso 0.55 1 calc R . P A 1
H9AB H 0.108523 0.074668 0.299108 0.036 Uiso 0.55 1 calc R . P A 1
C10A C 0.1012(3) 0.1127(5) 0.3869(3) 0.0330(16) Uani 0.55 1 d . U P A 1
H10A H 0.066264 0.095340 0.390977 0.040 Uiso 0.55 1 calc R . P A 1
H10B H 0.122076 0.060735 0.401468 0.040 Uiso 0.55 1 calc R . P A 1
O5A O 0.11235(16) 0.1924(3) 0.4225(2) 0.0290(9) Uani 0.55 1 d D U P A 1
H5A H 0.110(3) 0.197(4) 0.4623(18) 0.035 Uiso 0.55 1 d DR . P D 1
C9B C 0.1135(2) 0.0828(5) 0.3506(3) 0.0226(13) Uani 0.45 1 d . U P A 2
H9BA H 0.129473 0.030108 0.372108 0.027 Uiso 0.45 1 calc R . P A 2
H9BB H 0.091737 0.058477 0.316933 0.027 Uiso 0.45 1 calc R . P A 2
C10B C 0.0828(3) 0.1384(7) 0.3954(4) 0.029(2) Uani 0.45 1 d . U P A 2
H10C H 0.068742 0.194604 0.375980 0.035 Uiso 0.45 1 calc R . P A 2
H10D H 0.055820 0.100917 0.411377 0.035 Uiso 0.45 1 calc R . P A 2
O5B O 0.1193(2) 0.1605(4) 0.4427(3) 0.0224(13) Uiso 0.45 1 d D U P A 2
H5B H 0.099(2) 0.185(4) 0.468(3) 0.027 Uiso 0.45 1 d DR . P E 2
O6 O 0.21146(8) 0.45783(13) 0.50412(10) 0.0314(5) Uani 1 1 d . . . . .
O7 O 0.16360(7) 0.42222(14) 0.58053(9) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.18092(10) 0.47758(19) 0.54408(13) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.16620(12) 0.5798(2) 0.54717(14) 0.0319(7) Uani 1 1 d D . . . .
C13A C 0.1319(3) 0.6060(5) 0.4926(3) 0.0320(16) Uiso 0.47 1 d D . P F 1
H13A H 0.146178 0.584942 0.454787 0.048 Uiso 0.47 1 calc R . P F 1
H13B H 0.099728 0.576950 0.496735 0.048 Uiso 0.47 1 calc R . P F 1
H13C H 0.127932 0.672962 0.491245 0.048 Uiso 0.47 1 calc R . P F 1
C14A C 0.1494(4) 0.6073(7) 0.6077(4) 0.049(2) Uiso 0.47 1 d D . P F 1
H14A H 0.173693 0.587500 0.639429 0.073 Uiso 0.47 1 calc R . P F 1
H14B H 0.145835 0.674252 0.609151 0.073 Uiso 0.47 1 calc R . P F 1
H14C H 0.117631 0.578240 0.614641 0.073 Uiso 0.47 1 calc R . P F 1
C15A C 0.2150(3) 0.6409(5) 0.5332(4) 0.0260(17) Uiso 0.47 1 d D U P F 1
H15A H 0.226858 0.623914 0.493168 0.039 Uiso 0.47 1 calc R . P F 1
H15B H 0.206451 0.706367 0.533179 0.039 Uiso 0.47 1 calc R . P F 1
H15C H 0.240888 0.629050 0.564725 0.039 Uiso 0.47 1 calc R . P F 1
C14B C 0.1133(4) 0.5775(9) 0.5796(6) 0.043(3) Uiso 0.29 1 d D . P F 2
H14D H 0.089364 0.543299 0.553731 0.064 Uiso 0.29 1 calc R . P F 2
H14E H 0.117342 0.547401 0.619452 0.064 Uiso 0.29 1 calc R . P F 2
H14F H 0.101558 0.640550 0.585014 0.064 Uiso 0.29 1 calc R . P F 2
C13B C 0.1542(5) 0.6170(8) 0.4843(4) 0.031(3) Uiso 0.29 1 d D . P F 2
H13D H 0.131150 0.575437 0.462493 0.046 Uiso 0.29 1 calc R . P F 2
H13E H 0.139191 0.677925 0.487543 0.046 Uiso 0.29 1 calc R . P F 2
H13F H 0.184504 0.621838 0.461962 0.046 Uiso 0.29 1 calc R . P F 2
C15B C 0.2003(5) 0.6315(9) 0.5877(6) 0.051(3) Uiso 0.29 1 d D . P F 2
H15D H 0.204562 0.599307 0.626849 0.076 Uiso 0.29 1 calc R . P F 2
H15E H 0.232159 0.636950 0.568986 0.076 Uiso 0.29 1 calc R . P F 2
H15F H 0.186846 0.693037 0.594568 0.076 Uiso 0.29 1 calc R . P F 2
C13C C 0.2054(9) 0.6389(19) 0.5170(12) 0.093(11) Uiso 0.24 1 d D U P F 3
H13G H 0.237568 0.628701 0.537904 0.139 Uiso 0.24 1 calc R . P F 3
H13H H 0.207084 0.621506 0.473939 0.139 Uiso 0.24 1 calc R . P F 3
H13I H 0.196514 0.703968 0.519826 0.139 Uiso 0.24 1 calc R . P F 3
C14C C 0.1163(5) 0.5903(11) 0.5187(8) 0.046(4) Uiso 0.24 1 d D . P F 3
H14G H 0.116383 0.571189 0.475907 0.069 Uiso 0.24 1 calc R . P F 3
H14H H 0.093171 0.551896 0.540409 0.069 Uiso 0.24 1 calc R . P F 3
H14I H 0.106157 0.654826 0.521000 0.069 Uiso 0.24 1 calc R . P F 3
C15C C 0.1692(6) 0.6085(10) 0.6148(5) 0.029(3) Uiso 0.24 1 d D . P F 3
H15G H 0.202989 0.600193 0.631491 0.044 Uiso 0.24 1 calc R . P F 3
H15H H 0.159776 0.673234 0.618339 0.044 Uiso 0.24 1 calc R . P F 3
H15I H 0.146791 0.570304 0.637748 0.044 Uiso 0.24 1 calc R . P F 3
O8 O 0.30802(8) 0.44150(13) 0.49468(9) 0.0277(5) Uani 1 1 d . . . . .
O9 O 0.35204(7) 0.38822(14) 0.41907(9) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.34182(10) 0.44814(18) 0.45706(12) 0.0186(6) Uani 1 1 d . . . . .
C17 C 0.37114(11) 0.53842(19) 0.45708(14) 0.0249(7) Uani 1 1 d . . . . .
C18 C 0.35940(13) 0.6005(2) 0.51029(16) 0.0363(8) Uani 1 1 d . . . . .
H18A H 0.378885 0.657064 0.508428 0.054 Uiso 1 1 calc R . . . .
H18B H 0.324268 0.615942 0.507933 0.054 Uiso 1 1 calc R . . . .
H18C H 0.367471 0.568605 0.548792 0.054 Uiso 1 1 calc R . . . .
C19 C 0.42654(11) 0.5158(2) 0.45986(17) 0.0374(8) Uani 1 1 d . . . . .
H19A H 0.434026 0.475793 0.425554 0.056 Uiso 1 1 calc R . . . .
H19B H 0.445526 0.572856 0.457465 0.056 Uiso 1 1 calc R . . . .
H19C H 0.435326 0.484340 0.498332 0.056 Uiso 1 1 calc R . . . .
C20 C 0.35689(14) 0.5878(2) 0.39693(16) 0.0401(9) Uani 1 1 d . . . . .
H20A H 0.364377 0.548108 0.362485 0.060 Uiso 1 1 calc R . . . .
H20B H 0.321575 0.601706 0.395435 0.060 Uiso 1 1 calc R . . . .
H20C H 0.375612 0.645185 0.394509 0.060 Uiso 1 1 calc R . . . .
O10 O 0.18959(8) 0.33338(14) 0.70921(9) 0.0258(5) Uani 1 1 d . . . . .
O11 O 0.17830(8) 0.18362(14) 0.70626(9) 0.0299(5) Uani 1 1 d . . . . .
C21 C 0.18216(11) 0.2577(2) 0.73566(13) 0.0219(6) Uani 1 1 d D U . . .
C22A C 0.1732(4) 0.2680(7) 0.8043(4) 0.030(3) Uani 0.5 1 d D U P G 1
C23 C 0.21888(13) 0.3140(3) 0.83548(14) 0.0401(9) Uani 1 1 d D U . . .
H23A H 0.223205 0.375450 0.818252 0.060 Uiso 0.45 1 calc R . P G 1
H23B H 0.214317 0.319049 0.879406 0.060 Uiso 0.45 1 calc R . P G 1
H23C H 0.248125 0.276662 0.828594 0.060 Uiso 0.45 1 calc R . P G 1
H23D H 0.212884 0.376169 0.819656 0.060 Uiso 0.55 1 calc R . P G 2
H23E H 0.215741 0.313799 0.879804 0.060 Uiso 0.55 1 calc R . P G 2
H23F H 0.252159 0.294378 0.825980 0.060 Uiso 0.55 1 calc R . P G 2
C24A C 0.1257(4) 0.3240(7) 0.8106(5) 0.040(2) Uani 0.45 1 d D U P G 1
H24A H 0.129687 0.384878 0.792323 0.060 Uiso 0.45 1 calc R . P G 1
H24B H 0.098131 0.291967 0.789661 0.060 Uiso 0.45 1 calc R . P G 1
H24C H 0.119109 0.330918 0.853931 0.060 Uiso 0.45 1 calc R . P G 1
C25A C 0.1680(4) 0.1734(7) 0.8323(5) 0.042(3) Uani 0.45 1 d D U P G 1
H25A H 0.198560 0.138614 0.827955 0.062 Uiso 0.45 1 calc R . P G 1
H25B H 0.161596 0.179660 0.875732 0.062 Uiso 0.45 1 calc R . P G 1
H25C H 0.140618 0.140709 0.811463 0.062 Uiso 0.45 1 calc R . P G 1
C22B C 0.1808(4) 0.2471(7) 0.8056(4) 0.027(2) Uani 0.5 1 d D U P G 2
C24B C 0.1296(3) 0.2825(5) 0.8227(4) 0.0343(18) Uani 0.54 1 d D U P G 2
H24D H 0.125223 0.346047 0.808524 0.051 Uiso 0.54 1 calc R . P G 2
H24E H 0.103908 0.243657 0.803233 0.051 Uiso 0.54 1 calc R . P G 2
H24F H 0.127074 0.280283 0.867062 0.051 Uiso 0.54 1 calc R . P G 2
C25B C 0.1874(3) 0.1488(6) 0.8275(4) 0.0296(17) Uani 0.54 1 d D U P G 2
H25D H 0.186208 0.147013 0.872069 0.044 Uiso 0.54 1 calc R . P G 2
H25E H 0.160970 0.110508 0.809331 0.044 Uiso 0.54 1 calc R . P G 2
H25F H 0.219312 0.125449 0.815312 0.044 Uiso 0.54 1 calc R . P G 2
O12 O 0.10082(8) 0.27596(17) 0.53396(10) 0.0334(5) Uani 1 1 d D . . . .
O13 O 0.09159(8) 0.28153(17) 0.63286(10) 0.0339(5) Uani 1 1 d . . . . .
C26 C 0.07374(12) 0.2856(3) 0.57922(15) 0.0386(8) Uani 1 1 d D U . . .
C27A C 0.0166(3) 0.2816(6) 0.5686(4) 0.035(2) Uani 0.5 1 d D U P H 1
C28A C 0.0019(4) 0.3757(6) 0.5927(6) 0.073(3) Uani 0.5 1 d D U P H 1
H28A H 0.011515 0.380163 0.636214 0.109 Uiso 0.5 1 calc R . P H 1
H28B H 0.018601 0.423939 0.570271 0.109 Uiso 0.5 1 calc R . P H 1
H28C H -0.033813 0.383463 0.587092 0.109 Uiso 0.5 1 calc R . P H 1
C29A C 0.0032(5) 0.2690(14) 0.5021(5) 0.105(7) Uani 0.5 1 d D U P H 1
H29A H 0.019876 0.315880 0.478463 0.158 Uiso 0.5 1 calc R . P H 1
H29B H 0.013501 0.207776 0.489147 0.158 Uiso 0.5 1 calc R . P H 1
H29C H -0.032504 0.275255 0.495288 0.158 Uiso 0.5 1 calc R . P H 1
C30A C -0.0096(3) 0.2082(6) 0.6042(5) 0.059(2) Uani 0.5 1 d D U P H 1
H30A H -0.001274 0.215340 0.647849 0.089 Uiso 0.5 1 calc R . P H 1
H30B H -0.045306 0.214673 0.596886 0.089 Uiso 0.5 1 calc R . P H 1
H30C H 0.000700 0.147194 0.590745 0.089 Uiso 0.5 1 calc R . P H 1
C27B C 0.0205(3) 0.3249(6) 0.5655(4) 0.0355(19) Uani 0.5 1 d D U P H 2
C28B C -0.0053(3) 0.3396(8) 0.6252(4) 0.063(3) Uani 0.5 1 d D U P H 2
H28D H 0.011709 0.387989 0.648993 0.095 Uiso 0.5 1 calc R . P H 2
H28E H -0.039556 0.358000 0.616121 0.095 Uiso 0.5 1 calc R . P H 2
H28F H -0.004659 0.282297 0.648686 0.095 Uiso 0.5 1 calc R . P H 2
C29B C -0.0041(4) 0.2504(9) 0.5261(7) 0.079(5) Uani 0.5 1 d D U P H 2
H29D H -0.003859 0.192281 0.548766 0.119 Uiso 0.5 1 calc R . P H 2
H29E H -0.038234 0.268178 0.515544 0.119 Uiso 0.5 1 calc R . P H 2
H29F H 0.013815 0.242715 0.488739 0.119 Uiso 0.5 1 calc R . P H 2
C30B C 0.0195(3) 0.4141(6) 0.5292(4) 0.055(2) Uani 0.5 1 d D U P H 2
H30D H 0.035215 0.463022 0.553870 0.082 Uiso 0.5 1 calc R . P H 2
H30E H 0.037327 0.405651 0.491802 0.082 Uiso 0.5 1 calc R . P H 2
H30F H -0.014721 0.431114 0.518607 0.082 Uiso 0.5 1 calc R . P H 2
N31A N 0.0078(3) -0.0298(6) 0.6832(4) 0.071(2) Uani 0.5 1 d D U P I 1
C31A C 0.0387(3) 0.0196(6) 0.6961(3) 0.0430(18) Uani 0.5 1 d D U P I 1
C32A C 0.0768(8) 0.0889(19) 0.7174(8) 0.066(4) Uani 0.5 1 d D U P I 1
H32A H 0.097889 0.103688 0.683690 0.100 Uiso 0.5 1 calc GR . P I 1
H32B H 0.096883 0.063166 0.751437 0.100 Uiso 0.5 1 calc GR . P I 1
H32C H 0.060383 0.144857 0.730767 0.100 Uiso 0.5 1 calc GR . P I 1
N31B N -0.0227(4) 0.0572(8) 0.6548(4) 0.103(4) Uani 0.5 1 d D U P J 2
C31B C 0.0148(4) 0.0796(8) 0.6774(4) 0.069(3) Uani 0.5 1 d D U P J 2
C32B C 0.0664(8) 0.1025(19) 0.7021(8) 0.066(4) Uani 0.5 1 d D U P J 2
H32D H 0.068737 0.091381 0.746146 0.100 Uiso 0.5 1 calc GR . P J 2
H32E H 0.073476 0.167322 0.693959 0.100 Uiso 0.5 1 calc GR . P J 2
H32F H 0.090210 0.063647 0.681968 0.100 Uiso 0.5 1 calc GR . P J 2
C41 C -0.0031(5) 0.2480(4) 0.2668(4) 0.078(4) Uani 0.5 1 d . U P K -1
H41 H -0.004232 0.182873 0.269784 0.093 Uiso 0.5 1 calc R . P K -1
C42 C -0.0168(4) 0.3020(7) 0.3155(3) 0.076(4) Uani 0.5 1 d G U P K -1
H42 H -0.027240 0.273827 0.351722 0.091 Uiso 0.5 1 calc R . P K -1
C43 C -0.0152(6) 0.3973(7) 0.3111(6) 0.076(4) Uani 0.5 1 d G U P K -1
H43 H -0.024519 0.434222 0.344329 0.092 Uiso 0.5 1 calc R . P K -1
C44 C 0.0001(8) 0.4385(4) 0.2580(8) 0.072(4) Uani 0.5 1 d G U P K -1
H44 H 0.001210 0.503663 0.254998 0.087 Uiso 0.5 1 calc R . P K -1
C45 C 0.0138(6) 0.3845(7) 0.2093(6) 0.077(4) Uani 0.5 1 d G U P K -1
H45 H 0.024218 0.412711 0.173060 0.093 Uiso 0.5 1 calc R . P K -1
C46 C 0.0122(4) 0.2892(6) 0.2137(3) 0.076(4) Uani 0.5 1 d DG U P K -1
C47 C 0.0260(4) 0.2340(9) 0.1601(6) 0.114(5) Uani 0.5 1 d D U P K -1
H47A H -0.001433 0.233394 0.129580 0.172 Uiso 0.5 1 calc GR . P K -1
H47B H 0.033565 0.170908 0.173124 0.172 Uiso 0.5 1 calc GR . P K -1
H47C H 0.055039 0.261305 0.142359 0.172 Uiso 0.5 1 calc GR . P K -1
O51B O 0.1011(2) 0.4451(4) 0.7097(3) 0.0649(16) Uiso 0.5 1 d . . P L 2


_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
Sm1 O1 2.3996(17) . ?
Sm1 O2 2.4991(19) 7_556 ?
Sm1 O4 2.5072(19) 7_556 ?
Sm1 O7 2.423(2) . ?
Sm1 O9 2.4173(19) 7_556 ?
Sm1 O10 2.4894(19) . ?
Sm1 O11 2.485(2) . ?
Sm1 C21 2.844(3) . ?
Sm1 O12 2.620(2) . ?
Sm1 O13 2.518(2) . ?
Mn1 O1 1.9102(17) . ?
Mn1 O1 1.9053(17) 7_556 ?
Mn1 O2 2.2012(18) . ?
Mn1 O4 2.1972(19) 7_556 ?
Mn1 O6 1.976(2) . ?
Mn1 O8 1.984(2) . ?
Mn2 O1 2.2923(18) . ?
Mn2 N1A 2.410(5) . ?
Mn2 N2A 2.340(6) . ?
Mn2 N1B 2.359(6) . ?
Mn2 N2B 2.468(8) . ?
Mn2 O2 2.1746(19) . ?
Mn2 O3A 2.451(4) . ?
Mn2 O3B 2.122(6) . ?
Mn2 O4 2.177(2) . ?
Mn2 O5A 2.178(4) . ?
Mn2 O5B 2.424(5) . ?
N1A C1A 1.481(7) . ?
N1A C3 1.548(6) . ?
N1A C5A 1.479(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.516(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.487(10) . ?
N2A C7 1.541(7) . ?
N2A C9A 1.479(7) . ?
N1B C1B 1.479(12) . ?
N1B C3 1.479(7) . ?
N1B C5B 1.469(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.508(11) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.473(9) . ?
N2B C7 1.464(8) . ?
N2B C9B 1.478(9) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.431(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.508(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.431(7) . ?
O3A H3A 0.85(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.491(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.425(10) . ?
O3B H3B 0.910(19) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.426(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.478(9) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A O5A 1.422(8) . ?
O5A H5A 0.88(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.548(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B O5B 1.439(10) . ?
O5B H5B 0.86(3) . ?
O6 C11 1.268(3) . ?
O7 C11 1.242(3) . ?
C11 C12 1.541(4) . ?
C12 C13A 1.532(7) . ?
C12 C14A 1.479(8) . ?
C12 C15A 1.638(7) . ?
C12 C14B 1.633(10) . ?
C12 C13B 1.503(9) . ?
C12 C15B 1.463(10) . ?
C12 C13C 1.543(14) . ?
C12 C14C 1.475(11) . ?
C12 C15C 1.541(10) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
O8 C16 1.267(3) . ?
O9 C16 1.246(3) . ?
C16 C17 1.536(4) . ?
C17 C18 1.522(4) . ?
C17 C19 1.540(4) . ?
C17 C20 1.537(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.265(3) . ?
O11 C21 1.258(3) . ?
C21 C22A 1.544(10) . ?
C21 C22B 1.543(10) . ?
C22A C23 1.542(10) . ?
C22A C24A 1.539(11) . ?
C22A C25A 1.516(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 C22B 1.544(10) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22B C24B 1.548(10) . ?
C22B C25B 1.517(10) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O12 C26 1.271(4) . ?
O13 C26 1.254(4) . ?
C26 C27A 1.560(8) . ?
C26 C27B 1.573(8) . ?
C27A C28A 1.528(10) . ?
C27A C29A 1.499(12) . ?
C27A C30A 1.519(10) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C28B 1.528(10) . ?
C27B C29B 1.522(10) . ?
C27B C30B 1.522(11) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
N31A C31A 1.132(9) . ?
C31A C32A 1.503(13) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
N31B C31B 1.159(10) . ?
C31B C32B 1.517(13) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.487(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 71.61(6) . 7_556 ?
O1 Sm1 O4 71.34(6) . 7_556 ?
O1 Sm1 O7 82.49(6) . . ?
O1 Sm1 O9 82.38(6) . 7_556 ?
O1 Sm1 O10 148.65(6) . . ?
O1 Sm1 O11 147.26(6) . . ?
O1 Sm1 O12 71.72(6) . . ?
O1 Sm1 O13 122.30(7) . . ?
O2 Sm1 O4 65.75(6) 7_556 7_556 ?
O2 Sm1 O12 130.21(6) 7_556 . ?
O2 Sm1 O13 147.14(7) 7_556 . ?
O4 Sm1 O12 129.16(7) 7_556 . ?
O4 Sm1 O13 144.42(7) 7_556 . ?
O7 Sm1 O2 135.48(6) . 7_556 ?
O7 Sm1 O4 71.97(6) . 7_556 ?
O7 Sm1 O10 79.93(7) . . ?
O7 Sm1 O11 129.54(7) . . ?
O7 Sm1 O12 69.67(7) . . ?
O7 Sm1 O13 77.38(7) . . ?
O9 Sm1 O2 73.22(6) 7_556 7_556 ?
O9 Sm1 O4 136.32(6) 7_556 7_556 ?
O9 Sm1 O7 139.13(7) 7_556 . ?
O9 Sm1 O10 127.10(7) 7_556 . ?
O9 Sm1 O11 76.06(7) 7_556 . ?
O9 Sm1 O12 69.57(7) 7_556 . ?
O9 Sm1 O13 79.20(7) 7_556 . ?
O10 Sm1 O2 104.12(6) . 7_556 ?
O10 Sm1 O4 78.61(6) . 7_556 ?
O10 Sm1 O12 124.53(7) . . ?
O10 Sm1 O13 78.63(7) . . ?
O11 Sm1 O2 78.68(7) . 7_556 ?
O11 Sm1 O4 108.69(7) . 7_556 ?
O11 Sm1 O10 52.50(7) . . ?
O11 Sm1 O12 121.28(7) . . ?
O11 Sm1 O13 77.62(7) . . ?
O13 Sm1 O12 50.59(7) . . ?
O1 Mn1 O1 81.44(8) 7_556 . ?
O1 Mn1 O2 88.41(7) . . ?
O1 Mn1 O2 88.25(7) 7_556 . ?
O1 Mn1 O4 88.38(7) 7_556 7_556 ?
O1 Mn1 O4 88.07(7) . 7_556 ?
O1 Mn1 O6 97.51(8) . . ?
O1 Mn1 O6 177.87(8) 7_556 . ?
O1 Mn1 O8 96.97(8) 7_556 . ?
O1 Mn1 O8 178.12(8) . . ?
O4 Mn1 O2 175.45(8) 7_556 . ?
O6 Mn1 O2 93.57(8) . . ?
O6 Mn1 O4 89.74(8) . 7_556 ?
O6 Mn1 O8 84.11(9) . . ?
O8 Mn1 O2 90.54(8) . . ?
O8 Mn1 O4 92.90(8) . 7_556 ?
O1 Mn2 N1A 135.43(13) . . ?
O1 Mn2 N2A 148.42(15) . . ?
O1 Mn2 N1B 150.43(17) . . ?
O1 Mn2 N2B 135.00(17) . . ?
O1 Mn2 O3A 76.38(11) . . ?
O1 Mn2 O5B 77.81(15) . . ?
N1A Mn2 O3A 69.07(16) . . ?
N2A Mn2 N1A 75.98(19) . . ?
N2A Mn2 O3A 123.24(18) . . ?
N1B Mn2 N2B 74.6(2) . . ?
N1B Mn2 O5B 123.6(2) . . ?
O2 Mn2 O1 80.05(6) . . ?
O2 Mn2 N1A 77.17(13) . . ?
O2 Mn2 N2A 117.33(14) . . ?
O2 Mn2 N1B 78.11(16) . . ?
O2 Mn2 N2B 127.98(17) . . ?
O2 Mn2 O3A 96.95(12) . . ?
O2 Mn2 O4 77.29(7) . . ?
O2 Mn2 O5A 166.65(12) . . ?
O2 Mn2 O5B 157.69(15) . . ?
O3B Mn2 O1 92.20(17) . . ?
O3B Mn2 N1B 76.0(2) . . ?
O3B Mn2 N2B 107.1(3) . . ?
O3B Mn2 O2 107.95(19) . . ?
O3B Mn2 O4 169.65(16) . . ?
O3B Mn2 O5B 75.8(2) . . ?
O4 Mn2 O1 79.76(6) . . ?
O4 Mn2 N1A 130.25(14) . . ?
O4 Mn2 N2A 79.03(16) . . ?
O4 Mn2 N1B 114.14(17) . . ?
O4 Mn2 N2B 74.94(18) . . ?
O4 Mn2 O3A 156.09(12) . . ?
O4 Mn2 O5A 108.56(15) . . ?
O4 Mn2 O5B 95.94(14) . . ?
O5A Mn2 O1 89.08(13) . . ?
O5A Mn2 N1A 106.04(18) . . ?
O5A Mn2 N2A 75.90(17) . . ?
O5A Mn2 O3A 72.78(16) . . ?
O5B Mn2 N2B 68.7(2) . . ?
Mn1 O1 Sm1 103.41(7) 7_556 . ?
Mn1 O1 Sm1 103.76(8) . . ?
Mn1 O1 Mn1 98.57(8) 7_556 . ?
Mn1 O1 Mn2 97.20(7) . . ?
Mn1 O1 Mn2 97.42(7) 7_556 . ?
Mn2 O1 Sm1 147.64(8) . . ?
C1A N1A Mn2 107.9(3) . . ?
C1A N1A C3 108.1(4) . . ?
C3 N1A Mn2 101.0(3) . . ?
C5A N1A Mn2 113.7(4) . . ?
C5A N1A C1A 108.1(5) . . ?
C5A N1A C3 117.5(4) . . ?
N1A C1A H1AA 109.1 . . ?
N1A C1A H1AB 109.1 . . ?
N1A C1A C2A 112.5(5) . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.9 . . ?
N2A C2A C1A 112.4(6) . . ?
N2A C2A H2AA 109.1 . . ?
N2A C2A H2AB 109.1 . . ?
C2A N2A Mn2 110.4(4) . . ?
C2A N2A C7 114.9(5) . . ?
C7 N2A Mn2 105.3(3) . . ?
C9A N2A Mn2 107.3(4) . . ?
C9A N2A C2A 110.3(6) . . ?
C9A N2A C7 108.2(5) . . ?
C1B N1B Mn2 111.4(5) . . ?
C3 N1B Mn2 105.6(3) . . ?
C3 N1B C1B 118.8(6) . . ?
C5B N1B Mn2 105.4(4) . . ?
C5B N1B C1B 109.1(7) . . ?
C5B N1B C3 105.6(6) . . ?
N1B C1B H1BA 108.9 . . ?
N1B C1B H1BB 108.9 . . ?
N1B C1B C2B 113.5(8) . . ?
H1BA C1B H1BB 107.7 . . ?
C2B C1B H1BA 108.9 . . ?
C2B C1B H1BB 108.9 . . ?
C1B C2B H2BA 109.1 . . ?
C1B C2B H2BB 109.1 . . ?
H2BA C2B H2BB 107.8 . . ?
N2B C2B C1B 112.7(7) . . ?
N2B C2B H2BA 109.1 . . ?
N2B C2B H2BB 109.1 . . ?
C2B N2B Mn2 108.0(5) . . ?
C2B N2B C9B 110.1(6) . . ?
C7 N2B Mn2 102.2(4) . . ?
C7 N2B C2B 105.9(5) . . ?
C7 N2B C9B 118.1(6) . . ?
C9B N2B Mn2 111.9(5) . . ?
N1A C3 H3AA 110.6 . . ?
N1A C3 H3AB 110.6 . . ?
N1B C3 H3BC 107.5 . . ?
N1B C3 H3BD 107.5 . . ?
N1B C3 C4 119.2(3) . . ?
H3AA C3 H3AB 108.7 . . ?
H3BC C3 H3BD 107.0 . . ?
C4 C3 N1A 105.7(3) . . ?
C4 C3 H3AA 110.6 . . ?
C4 C3 H3AB 110.6 . . ?
C4 C3 H3BC 107.5 . . ?
C4 C3 H3BD 107.5 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.2(2) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Sm1 92.18(7) . 7_556 ?
Mn2 O2 Sm1 108.62(8) . 7_556 ?
Mn2 O2 Mn1 92.56(7) . . ?
C4 O2 Sm1 124.45(16) . 7_556 ?
C4 O2 Mn1 120.08(17) . . ?
C4 O2 Mn2 113.11(16) . . ?
N1A C5A H5AA 109.6 . . ?
N1A C5A H5AB 109.6 . . ?
N1A C5A C6A 110.5(5) . . ?
H5AA C5A H5AB 108.1 . . ?
C6A C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
C5A C6A H6AA 110.8 . . ?
C5A C6A H6AB 110.8 . . ?
H6AA C6A H6AB 108.9 . . ?
O3A C6A C5A 104.6(5) . . ?
O3A C6A H6AA 110.8 . . ?
O3A C6A H6AB 110.8 . . ?
Mn2 O3A H3A 112(4) . . ?
C6A O3A Mn2 109.3(3) . . ?
C6A O3A H3A 109(4) . . ?
N1B C5B H5BA 108.7 . . ?
N1B C5B H5BB 108.7 . . ?
N1B C5B C6B 114.0(6) . . ?
H5BA C5B H5BB 107.6 . . ?
C6B C5B H5BA 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
C5B C6B H6BA 110.5 . . ?
C5B C6B H6BB 110.5 . . ?
H6BA C6B H6BB 108.7 . . ?
O3B C6B C5B 106.3(6) . . ?
O3B C6B H6BA 110.5 . . ?
O3B C6B H6BB 110.5 . . ?
Mn2 O3B H3B 95(6) . . ?
C6B O3B Mn2 115.5(5) . . ?
C6B O3B H3B 145(6) . . ?
N2A C7 H7AA 108.3 . . ?
N2A C7 H7AB 108.3 . . ?
N2B C7 H7BC 110.6 . . ?
N2B C7 H7BD 110.6 . . ?
N2B C7 C8 105.8(4) . . ?
H7AA C7 H7AB 107.4 . . ?
H7BC C7 H7BD 108.7 . . ?
C8 C7 N2A 116.1(3) . . ?
C8 C7 H7AA 108.3 . . ?
C8 C7 H7AB 108.3 . . ?
C8 C7 H7BC 110.6 . . ?
C8 C7 H7BD 110.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.7(2) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
Mn1 O4 Sm1 92.47(7) 7_556 7_556 ?
Mn2 O4 Sm1 108.24(8) . 7_556 ?
Mn2 O4 Mn1 92.67(7) . 7_556 ?
C8 O4 Sm1 124.13(16) . 7_556 ?
C8 O4 Mn1 120.10(16) . 7_556 ?
C8 O4 Mn2 113.48(16) . . ?
N2A C9A H9AA 108.5 . . ?
N2A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A N2A 114.9(6) . . ?
C10A C9A H9AA 108.5 . . ?
C10A C9A H9AB 108.5 . . ?
C9A C10A H10A 109.9 . . ?
C9A C10A H10B 109.9 . . ?
H10A C10A H10B 108.3 . . ?
O5A C10A C9A 108.8(6) . . ?
O5A C10A H10A 109.9 . . ?
O5A C10A H10B 109.9 . . ?
Mn2 O5A H5A 107(4) . . ?
C10A O5A Mn2 114.1(4) . . ?
C10A O5A H5A 126(4) . . ?
N2B C9B H9BA 109.8 . . ?
N2B C9B H9BB 109.8 . . ?
N2B C9B C10B 109.2(7) . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.8 . . ?
C10B C9B H9BB 109.8 . . ?
C9B C10B H10C 111.5 . . ?
C9B C10B H10D 111.5 . . ?
H10C C10B H10D 109.3 . . ?
O5B C10B C9B 101.5(6) . . ?
O5B C10B H10C 111.5 . . ?
O5B C10B H10D 111.5 . . ?
Mn2 O5B H5B 117(4) . . ?
C10B O5B Mn2 109.0(5) . . ?
C10B O5B H5B 97(4) . . ?
C11 O6 Mn1 128.85(18) . . ?
C11 O7 Sm1 134.21(17) . . ?
O6 C11 C12 115.4(2) . . ?
O7 C11 O6 125.3(3) . . ?
O7 C11 C12 119.3(2) . . ?
C11 C12 C15A 107.5(3) . . ?
C11 C12 C14B 103.6(5) . . ?
C11 C12 C13C 109.4(12) . . ?
C13A C12 C11 110.8(4) . . ?
C13A C12 C15A 100.8(5) . . ?
C14A C12 C11 113.1(4) . . ?
C14A C12 C13A 115.7(5) . . ?
C14A C12 C15A 107.9(5) . . ?
C13B C12 C11 110.7(5) . . ?
C13B C12 C14B 104.4(7) . . ?
C15B C12 C11 111.4(6) . . ?
C15B C12 C14B 106.9(7) . . ?
C15B C12 C13B 118.5(8) . . ?
C14C C12 C11 108.5(7) . . ?
C14C C12 C13C 113.6(13) . . ?
C14C C12 C15C 112.7(9) . . ?
C15C C12 C11 107.5(6) . . ?
C15C C12 C13C 104.8(13) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12 C13C H13G 109.5 . . ?
C12 C13C H13H 109.5 . . ?
C12 C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12 C14C H14G 109.5 . . ?
C12 C14C H14H 109.5 . . ?
C12 C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12 C15C H15G 109.5 . . ?
C12 C15C H15H 109.5 . . ?
C12 C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C16 O8 Mn1 129.75(18) . . ?
C16 O9 Sm1 134.29(17) . 7_556 ?
O8 C16 C17 117.2(2) . . ?
O9 C16 O8 125.0(3) . . ?
O9 C16 C17 117.8(2) . . ?
C16 C17 C19 108.9(2) . . ?
C16 C17 C20 106.8(3) . . ?
C18 C17 C16 112.4(2) . . ?
C18 C17 C19 109.6(3) . . ?
C18 C17 C20 109.1(3) . . ?
C20 C17 C19 110.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Sm1 92.65(16) . . ?
C21 O11 Sm1 93.02(17) . . ?
O10 C21 Sm1 60.97(14) . . ?
O10 C21 C22A 113.5(4) . . ?
O10 C21 C22B 123.7(4) . . ?
O11 C21 Sm1 60.77(14) . . ?
O11 C21 O10 121.4(3) . . ?
O11 C21 C22A 124.8(4) . . ?
O11 C21 C22B 114.8(4) . . ?
C22A C21 Sm1 167.6(4) . . ?
C22B C21 Sm1 175.1(4) . . ?
C23 C22A C21 108.4(6) . . ?
C24A C22A C21 108.0(7) . . ?
C24A C22A C23 113.1(8) . . ?
C25A C22A C21 109.2(8) . . ?
C25A C22A C23 107.6(8) . . ?
C25A C22A C24A 110.5(8) . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21 C22B C23 108.3(6) . . ?
C21 C22B C24B 105.6(7) . . ?
C23 C22B C24B 106.3(7) . . ?
C25B C22B C21 113.7(7) . . ?
C25B C22B C23 113.1(8) . . ?
C25B C22B C24B 109.3(7) . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 O12 Sm1 91.53(19) . . ?
C26 O13 Sm1 96.80(18) . . ?
O12 C26 Sm1 62.90(16) . . ?
O12 C26 C27A 119.2(4) . . ?
O12 C26 C27B 116.9(4) . . ?
O13 C26 Sm1 58.17(16) . . ?
O13 C26 O12 121.0(3) . . ?
O13 C26 C27A 118.5(4) . . ?
O13 C26 C27B 120.7(4) . . ?
C27A C26 Sm1 170.9(4) . . ?
C27B C26 Sm1 165.2(4) . . ?
C28A C27A C26 100.9(6) . . ?
C29A C27A C26 110.2(7) . . ?
C29A C27A C28A 112.9(10) . . ?
C29A C27A C30A 108.4(9) . . ?
C30A C27A C26 116.0(6) . . ?
C30A C27A C28A 108.4(7) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C27B C26 110.0(7) . . ?
C29B C27B C26 103.1(7) . . ?
C29B C27B C28B 112.3(9) . . ?
C29B C27B C30B 108.3(9) . . ?
C30B C27B C26 113.8(6) . . ?
C30B C27B C28B 109.3(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N31A C31A C32A 175.0(15) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N31B C31B C32B 173.8(16) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C46 120.0 . . ?
C46 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C47 121.7(9) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C47 118.3(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O12 0.85(3) 1.78(4) 2.577(5) 154(6) . yes
O3B H3B O12 0.910(19) 1.967(18) 2.877(6) 180(11) . yes
O5A H5A O12 0.88(3) 1.971(19) 2.762(5) 148(6) . yes
O5B H5B O12 0.86(3) 1.966(19) 2.679(6) 139(5) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_21-mn4gd2
_database_code_depnum_ccdc_archive 'CCDC 1560629'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H116 Gd2 Mn4 N4 O26, 2.44(C2 H3 N), 0.56(H2 O)'
_chemical_formula_sum            'C64.88 H124.44 Gd2 Mn4 N6.44 O26.56'
_chemical_formula_weight         1954.08
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1507(5)
_cell_length_b                   13.7341(5)
_cell_length_c                   13.8606(6)
_cell_angle_alpha                64.935(1)
_cell_angle_beta                 66.609(1)
_cell_angle_gamma                80.602(1)
_cell_volume                     2081.26(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0380 before and 0.0218 after correction.
The Ratio of minimum to maximum transmission is 0.7456.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17392
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8295
_reflns_number_total             8981
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8981
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+7.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30B-C27 \\sim C30A-C27 \\sim C29C-C27 \\sim C29B-C27 \\sim C29A-C27 \\sim
C28C-C27 \\sim C28B-C27 ~
 C28A-C27 \\sim C30C-C27
 with sigma of 0.02
 C28A-C29A \\sim C29A-C30A \\sim C30A-C28A
 with sigma of 0.02
 C28B-C29B \\sim C29B-C30B \\sim C30B-C28B
 with sigma of 0.02
 C28C-C29C \\sim C29C-C30C \\sim C30C-C28C
 with sigma of 0.02
 N1B-C1B \\sim N1A-C1A \\sim N1B-C5B \\sim N1A-C5A \\sim N1A-C3 \\sim N1B-C3
 with sigma of 0.02
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.02
 N2B-C7 \\sim N2A-C7 \\sim N2A-C2A \\sim N2B-C2B \\sim N2A-C9A \\sim N2B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 O5B-C10B \\sim O5A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C22B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C28B \\sim C28A \\sim C30C \\sim C30B \\sim C30A \\sim C29C \\sim C29B \\sim
C29A \\sim C28C \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C10B \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C32, C31, N31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23A, C22A, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21, C22B, C23B, C24B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22A, C23A, C24A, C25A}
{C26, C27, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
{C26, C27, C28C, C29C, C30C} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27, C28A, C29A, C30A}
{N31, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31B, C31B, C32B}
6. Others
 Fixed Sof: N1A(0.55) C1A(0.45) H1AA(0.45) H1AB(0.45) C2A(0.45) H2AA(0.45)
 H2AB(0.45) N2A(0.45) N1B(0.45) C1B(0.55) H1BA(0.55) H1BB(0.55) C2B(0.55)
 H2BA(0.55) H2BB(0.55) N2B(0.55) H3AA(0.55) H3AB(0.55) H3BC(0.45) H3BD(0.45)
 C5A(0.55) H5AA(0.55) H5AB(0.55) C6A(0.55) H6AA(0.55) H6AB(0.55) O3A(0.55)
 H3A(0.55) C5B(0.45) H5BA(0.45) H5BB(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45)
 O3B(0.45) H3B(0.45) H7AA(0.45) H7AB(0.45) H7BC(0.55) H7BD(0.55) C9A(0.45)
 H9AA(0.45) H9AB(0.45) C10A(0.45) H10A(0.45) H10B(0.45) O5B(0.55) H5B(0.55)
 C9B(0.55) H9BA(0.55) H9BB(0.55) C10B(0.55) H10C(0.55) H10D(0.55) O5A(0.45)
 H5A(0.45) C22A(0.72) C23A(0.72) H23A(0.72) H23B(0.72) H23C(0.72) C24A(0.72)
 H24A(0.72) H24B(0.72) H24C(0.72) C25A(0.72) H25A(0.72) H25B(0.72) H25C(0.72)
 C22B(0.28) C23B(0.28) H23D(0.28) H23E(0.28) H23F(0.28) C24B(0.28) H24D(0.28)
 H24E(0.28) H24F(0.28) C25B(0.28) H25D(0.28) H25E(0.28) H25F(0.28) C28A(0.34)
 H28A(0.34) H28B(0.34) H28C(0.34) C29A(0.34) H29A(0.34) H29B(0.34) H29C(0.34)
 C30A(0.34) H30A(0.34) H30B(0.34) H30C(0.34) C28B(0.38) H28D(0.38) H28E(0.38)
 H28F(0.38) C29B(0.38) H29D(0.38) H29E(0.38) H29F(0.38) C30B(0.38) H30D(0.38)
 H30E(0.38) H30F(0.38) C28C(0.28) H28G(0.28) H28H(0.28) H28I(0.28) C29C(0.28)
 H29G(0.28) H29H(0.28) H29I(0.28) C30C(0.28) H30G(0.28) H30H(0.28) H30I(0.28)
 N31B(0.22) C31B(0.22) C32B(0.22) O31A(0.28)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
  C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
 C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
7.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C),
 C25A(H25A,H25B,H25C), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,
 H25E,H25F)
7.c Aromatic/amide H refined with riding coordinates:
 O3A(H3A), O3B(H3B), O5B(H5B), O5A(H5A)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,
 H30B,H30C), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C28C(H28G,H28H,H28I), C29C(H29G,H29H,H29I), C30C(H30G,H30H,H30I), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.28959(2) 0.37586(2) 0.68458(2) 0.01737(6) Uani 1 1 d . . . . .
Mn1 Mn 0.47673(5) 0.48276(5) 0.41480(5) 0.01768(12) Uani 1 1 d . . . . .
Mn2 Mn 0.34941(5) 0.67039(5) 0.48798(5) 0.02364(14) Uani 1 1 d . . . . .
O1 O 0.4797(2) 0.4031(2) 0.5649(2) 0.0186(5) Uani 1 1 d . . . . .
N1A N 0.2480(6) 0.7595(5) 0.6124(5) 0.0248(15) Uiso 0.55 1 d D . P A 1
C1A C 0.1578(9) 0.8208(9) 0.5736(10) 0.036(2) Uiso 0.45 1 d D . P A 1
H1AA H 0.189458 0.886223 0.503925 0.043 Uiso 0.45 1 calc R . P A 1
H1AB H 0.103958 0.843868 0.633800 0.043 Uiso 0.45 1 calc R . P A 1
C2A C 0.0984(9) 0.7554(10) 0.5477(11) 0.040(3) Uiso 0.45 1 d D . P A 1
H2AA H 0.061251 0.693053 0.618639 0.049 Uiso 0.45 1 calc R . P A 1
H2AB H 0.041005 0.799893 0.519354 0.049 Uiso 0.45 1 calc R . P A 1
N2A N 0.1788(10) 0.7166(8) 0.4594(9) 0.039(3) Uiso 0.45 1 d D . P A 1
N1B N 0.2142(7) 0.7427(6) 0.6190(7) 0.0248(19) Uiso 0.45 1 d D . P A 2
C1B C 0.1100(8) 0.7631(8) 0.6049(8) 0.044(2) Uiso 0.55 1 d D . P A 2
H1BA H 0.071452 0.820414 0.631581 0.053 Uiso 0.55 1 calc R . P A 2
H1BB H 0.063699 0.697290 0.653380 0.053 Uiso 0.55 1 calc R . P A 2
C2B C 0.1214(8) 0.7963(8) 0.4847(8) 0.041(2) Uiso 0.55 1 d D . P A 2
H2BA H 0.151241 0.870531 0.440191 0.049 Uiso 0.55 1 calc R . P A 2
H2BB H 0.046877 0.797230 0.482477 0.049 Uiso 0.55 1 calc R . P A 2
N2B N 0.1945(7) 0.7258(6) 0.4281(7) 0.0267(19) Uiso 0.55 1 d D . P A 2
C3 C 0.2077(4) 0.6673(4) 0.7303(4) 0.0309(9) Uani 1 1 d D . . . .
H3AA H 0.179255 0.695634 0.791032 0.037 Uiso 0.55 1 calc R . P A 1
H3AB H 0.147315 0.627090 0.737478 0.037 Uiso 0.55 1 calc R . P A 1
H3BC H 0.141933 0.621130 0.763128 0.037 Uiso 0.45 1 calc R . P A 2
H3BD H 0.193936 0.708046 0.778509 0.037 Uiso 0.45 1 calc R . P A 2
C4 C 0.3055(3) 0.5944(3) 0.7418(3) 0.0244(8) Uani 1 1 d . . . . .
H4A H 0.365344 0.635375 0.734589 0.029 Uiso 1 1 calc R . . . .
H4B H 0.282802 0.534605 0.818365 0.029 Uiso 1 1 calc R . . . .
O2 O 0.3453(2) 0.5524(2) 0.6556(2) 0.0198(5) Uani 1 1 d . . . . .
C5A C 0.3136(7) 0.8376(6) 0.6087(7) 0.0233(15) Uiso 0.55 1 d D . P A 1
H5AA H 0.352100 0.801352 0.663348 0.028 Uiso 0.55 1 calc R . P A 1
H5AB H 0.264433 0.893188 0.631478 0.028 Uiso 0.55 1 calc R . P A 1
C6A C 0.3990(7) 0.8907(7) 0.4872(8) 0.0277(17) Uiso 0.55 1 d . . P A 1
H6AA H 0.362168 0.928649 0.431257 0.033 Uiso 0.55 1 calc R . P A 1
H6AB H 0.446342 0.942358 0.483343 0.033 Uiso 0.55 1 calc R . P A 1
O3A O 0.4616(6) 0.8030(5) 0.4662(5) 0.0257(13) Uiso 0.55 1 d . . P A 1
H3A H 0.539733 0.797724 0.445722 0.031 Uiso 0.55 1 calc R . P A 1
C5B C 0.2601(11) 0.8445(9) 0.5942(11) 0.046(3) Uiso 0.45 1 d D . P A 2
H5BA H 0.225939 0.903358 0.544832 0.055 Uiso 0.45 1 calc R . P A 2
H5BB H 0.236581 0.853496 0.667224 0.055 Uiso 0.45 1 calc R . P A 2
C6B C 0.3749(13) 0.8584(13) 0.5414(15) 0.056(3) Uiso 0.45 1 d . . P A 2
H6BA H 0.407897 0.824953 0.600996 0.067 Uiso 0.45 1 calc R . P A 2
H6BB H 0.391919 0.936242 0.504622 0.067 Uiso 0.45 1 calc R . P A 2
O3B O 0.4266(9) 0.8131(8) 0.4563(8) 0.047(3) Uiso 0.45 1 d . . P A 2
H3B H 0.490680 0.844396 0.390437 0.057 Uiso 0.45 1 calc R . P A 2
C7 C 0.1390(4) 0.6185(4) 0.4699(4) 0.0315(10) Uani 1 1 d D . . . .
H7AA H 0.096377 0.638653 0.419190 0.038 Uiso 0.45 1 calc R . P A 1
H7AB H 0.086892 0.582436 0.549496 0.038 Uiso 0.45 1 calc R . P A 1
H7BC H 0.097927 0.591396 0.553637 0.038 Uiso 0.55 1 calc R . P A 2
H7BD H 0.085464 0.628425 0.432471 0.038 Uiso 0.55 1 calc R . P A 2
C8 C 0.2263(3) 0.5381(4) 0.4413(4) 0.0268(9) Uani 1 1 d . . . . .
H8A H 0.190340 0.468838 0.467237 0.032 Uiso 1 1 calc R . . . .
H8B H 0.265998 0.564719 0.357336 0.032 Uiso 1 1 calc R . . . .
O4 O 0.3034(2) 0.5220(2) 0.4956(2) 0.0205(5) Uani 1 1 d . . . . .
C9A C 0.2029(10) 0.7964(10) 0.3399(11) 0.043(3) Uiso 0.45 1 d D . P A 1
H9AA H 0.167825 0.769193 0.304675 0.052 Uiso 0.45 1 calc R . P A 1
H9AB H 0.163638 0.863201 0.344246 0.052 Uiso 0.45 1 calc R . P A 1
C10A C 0.3165(12) 0.8272(15) 0.2593(14) 0.069(5) Uiso 0.45 1 d D U P A 1
H10A H 0.331344 0.805053 0.195670 0.083 Uiso 0.45 1 calc R . P A 1
H10B H 0.322983 0.906496 0.226524 0.083 Uiso 0.45 1 calc R . P A 1
O5B O 0.4125(5) 0.7687(5) 0.2858(6) 0.0215(14) Uiso 0.55 1 d D . P A 2
H5B H 0.476850 0.754658 0.230175 0.026 Uiso 0.55 1 calc R . P A 2
C9B C 0.2337(7) 0.7866(7) 0.3005(7) 0.0287(17) Uiso 0.55 1 d D . P A 2
H9BA H 0.174066 0.833659 0.278856 0.034 Uiso 0.55 1 calc R . P A 2
H9BB H 0.254572 0.735945 0.262068 0.034 Uiso 0.55 1 calc R . P A 2
C10B C 0.3336(7) 0.8539(7) 0.2645(7) 0.0262(17) Uiso 0.55 1 d D U P A 2
H10C H 0.357498 0.903640 0.182827 0.031 Uiso 0.55 1 calc R . P A 2
H10D H 0.319405 0.895030 0.312471 0.031 Uiso 0.55 1 calc R . P A 2
O5A O 0.3979(10) 0.7821(10) 0.3079(10) 0.057(4) Uiso 0.45 1 d D . P A 1
H5A H 0.473728 0.800145 0.262635 0.068 Uiso 0.45 1 calc R . P A 1
O6 O 0.4293(2) 0.3638(3) 0.3974(3) 0.0286(6) Uani 1 1 d . . . . .
O7 O 0.2905(2) 0.2911(2) 0.5651(2) 0.0261(6) Uani 1 1 d . . . . .
C11 C 0.3467(3) 0.3004(3) 0.4653(3) 0.0225(8) Uani 1 1 d . . . . .
C12 C 0.3128(4) 0.2360(3) 0.4152(4) 0.0270(9) Uani 1 1 d . . . . .
C13 C 0.4126(5) 0.2046(5) 0.3299(5) 0.0452(13) Uani 1 1 d . . . . .
H13A H 0.461381 0.158042 0.368905 0.068 Uiso 1 1 calc R . . . .
H13B H 0.387400 0.165947 0.297931 0.068 Uiso 1 1 calc R . . . .
H13C H 0.453332 0.269449 0.267947 0.068 Uiso 1 1 calc R . . . .
C14 C 0.2375(5) 0.3083(5) 0.3539(5) 0.0475(13) Uani 1 1 d . . . . .
H14A H 0.173106 0.328721 0.408341 0.071 Uiso 1 1 calc R . . . .
H14B H 0.278404 0.373010 0.291899 0.071 Uiso 1 1 calc R . . . .
H14C H 0.212471 0.269508 0.321883 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2482(6) 0.1350(4) 0.5119(5) 0.0561(17) Uani 1 1 d . . . . .
H15A H 0.296288 0.088243 0.551685 0.084 Uiso 1 1 calc R . . . .
H15B H 0.183824 0.155731 0.566217 0.084 Uiso 1 1 calc R . . . .
H15C H 0.223129 0.096467 0.479810 0.084 Uiso 1 1 calc R . . . .
O8 O 0.4774(2) 0.5671(3) 0.2588(2) 0.0274(6) Uani 1 1 d . . . . .
O9 O 0.6353(2) 0.6605(2) 0.1727(2) 0.0258(6) Uani 1 1 d . . . . .
C16 C 0.5511(4) 0.6306(4) 0.1719(3) 0.0260(9) Uani 1 1 d . . . . .
C17 C 0.5370(4) 0.6708(5) 0.0559(4) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.4213(5) 0.6546(6) 0.0706(4) 0.0542(16) Uani 1 1 d . . . . .
H18A H 0.369767 0.693175 0.115894 0.081 Uiso 1 1 calc R . . . .
H18B H 0.415279 0.682390 -0.004713 0.081 Uiso 1 1 calc R . . . .
H18C H 0.403101 0.577785 0.110229 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5577(6) 0.7962(6) -0.0048(5) 0.0644(18) Uani 1 1 d . . . . .
H19A H 0.504258 0.830974 0.043648 0.097 Uiso 1 1 calc GR . . . .
H19B H 0.548692 0.823993 -0.078747 0.097 Uiso 1 1 calc GR . . . .
H19C H 0.633124 0.811610 -0.017081 0.097 Uiso 1 1 calc GR . . . .
C20 C 0.6220(6) 0.6150(7) -0.0121(5) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.695703 0.628719 -0.018579 0.106 Uiso 1 1 calc R . . . .
H20B H 0.606936 0.537509 0.026161 0.106 Uiso 1 1 calc R . . . .
H20C H 0.619114 0.642115 -0.088781 0.106 Uiso 1 1 calc R . . . .
O10 O 0.2126(3) 0.1946(3) 0.8237(3) 0.0398(8) Uani 1 1 d . . . . .
O11 O 0.3886(3) 0.1826(3) 0.7319(3) 0.0460(9) Uani 1 1 d . . . . .
C21 C 0.2951(5) 0.1385(4) 0.8021(4) 0.0448(13) Uani 1 1 d D . . . .
C22A C 0.2699(6) 0.0139(5) 0.8594(6) 0.0361(14) Uani 0.72 1 d D U P B 1
C23A C 0.3687(11) -0.0365(6) 0.7899(7) 0.052(2) Uani 0.72 1 d D U P B 1
H23A H 0.437694 -0.017224 0.789041 0.078 Uiso 0.72 1 calc R . P B 1
H23B H 0.360166 -0.114913 0.825273 0.078 Uiso 0.72 1 calc R . P B 1
H23C H 0.371134 -0.009542 0.711293 0.078 Uiso 0.72 1 calc R . P B 1
C24A C 0.2707(9) -0.0224(6) 0.9799(6) 0.049(2) Uani 0.72 1 d D U P B 1
H24A H 0.341886 -0.002994 0.974492 0.073 Uiso 0.72 1 calc R . P B 1
H24B H 0.210587 0.013120 1.022599 0.073 Uiso 0.72 1 calc R . P B 1
H24C H 0.260265 -0.100488 1.019803 0.073 Uiso 0.72 1 calc R . P B 1
C25A C 0.1618(8) -0.0141(6) 0.8627(8) 0.065(3) Uani 0.72 1 d D U P B 1
H25A H 0.164256 0.010157 0.784388 0.098 Uiso 0.72 1 calc R . P B 1
H25B H 0.150415 -0.092156 0.901583 0.098 Uiso 0.72 1 calc R . P B 1
H25C H 0.100737 0.021451 0.904380 0.098 Uiso 0.72 1 calc R . P B 1
C22B C 0.3213(13) 0.0212(11) 0.8726(13) 0.036(2) Uiso 0.28 1 d D U P B 2
C23B C 0.321(3) -0.044(2) 0.804(3) 0.082(14) Uiso 0.28 1 d D . P B 2
H23D H 0.252769 -0.028917 0.787514 0.124 Uiso 0.28 1 calc R . P B 2
H23E H 0.385180 -0.022592 0.731651 0.124 Uiso 0.28 1 calc R . P B 2
H23F H 0.324943 -0.120842 0.849035 0.124 Uiso 0.28 1 calc R . P B 2
C24B C 0.2196(16) -0.0183(19) 0.9848(16) 0.048(7) Uiso 0.28 1 d D . P B 2
H24D H 0.152135 -0.003960 0.967197 0.073 Uiso 0.28 1 calc R . P B 2
H24E H 0.225805 -0.095706 1.026665 0.073 Uiso 0.28 1 calc R . P B 2
H24F H 0.216250 0.019727 1.031975 0.073 Uiso 0.28 1 calc R . P B 2
C25B C 0.4262(18) -0.001(2) 0.899(2) 0.081(8) Uiso 0.28 1 d D . P B 2
H25D H 0.490484 0.024679 0.827064 0.122 Uiso 0.28 1 calc R . P B 2
H25E H 0.423148 0.037440 0.945830 0.122 Uiso 0.28 1 calc R . P B 2
H25F H 0.432702 -0.077993 0.940520 0.122 Uiso 0.28 1 calc R . P B 2
O12 O 0.1298(2) 0.4126(3) 0.8361(3) 0.0286(6) Uani 1 1 d . . . . .
O13 O 0.0971(3) 0.3980(3) 0.6991(3) 0.0312(7) Uani 1 1 d . . . . .
C26 C 0.0635(3) 0.4072(3) 0.7938(4) 0.0245(8) Uani 1 1 d D . . . .
C27 C -0.0602(4) 0.4103(4) 0.8584(4) 0.0425(12) Uani 1 1 d D U . . .
C28A C -0.1243(12) 0.4591(13) 0.7818(12) 0.038(3) Uiso 0.34 1 d D U P C 1
H28A H -0.113730 0.416767 0.736765 0.058 Uiso 0.34 1 calc GR . P C 1
H28B H -0.098307 0.532907 0.730166 0.058 Uiso 0.34 1 calc GR . P C 1
H28C H -0.203143 0.459882 0.828077 0.058 Uiso 0.34 1 calc GR . P C 1
C29A C -0.1031(12) 0.2979(9) 0.9461(12) 0.040(3) Uiso 0.34 1 d D U P C 1
H29A H -0.060870 0.268917 0.996760 0.061 Uiso 0.34 1 calc GR . P C 1
H29B H -0.094214 0.250885 0.906294 0.061 Uiso 0.34 1 calc GR . P C 1
H29C H -0.181647 0.301662 0.991505 0.061 Uiso 0.34 1 calc GR . P C 1
C30A C -0.0798(15) 0.4780(13) 0.9319(14) 0.055(4) Uiso 0.34 1 d D U P C 1
H30A H -0.159341 0.481460 0.974003 0.082 Uiso 0.34 1 calc GR . P C 1
H30B H -0.050403 0.550922 0.881134 0.082 Uiso 0.34 1 calc GR . P C 1
H30C H -0.041712 0.443721 0.986160 0.082 Uiso 0.34 1 calc GR . P C 1
C28B C -0.1229(11) 0.4120(11) 0.7839(10) 0.038(3) Uiso 0.38 1 d D U P C 2
H28D H -0.116937 0.341578 0.780131 0.057 Uiso 0.38 1 calc GR . P C 2
H28E H -0.090278 0.467156 0.706501 0.057 Uiso 0.38 1 calc GR . P C 2
H28F H -0.201081 0.428475 0.817905 0.057 Uiso 0.38 1 calc GR . P C 2
C29B C -0.0976(12) 0.3268(10) 0.9735(9) 0.048(3) Uiso 0.38 1 d D U P C 2
H29D H -0.176658 0.336042 1.012809 0.072 Uiso 0.38 1 calc GR . P C 2
H29E H -0.055643 0.331862 1.015958 0.072 Uiso 0.38 1 calc GR . P C 2
H29F H -0.085576 0.256127 0.969296 0.072 Uiso 0.38 1 calc GR . P C 2
C30B C -0.0814(13) 0.5251(9) 0.8642(13) 0.051(3) Uiso 0.38 1 d D U P C 2
H30D H -0.161291 0.536336 0.896858 0.077 Uiso 0.38 1 calc GR . P C 2
H30E H -0.050361 0.580855 0.786906 0.077 Uiso 0.38 1 calc GR . P C 2
H30F H -0.045718 0.529133 0.912495 0.077 Uiso 0.38 1 calc GR . P C 2
C28C C -0.0979(17) 0.2958(11) 0.8783(17) 0.057(5) Uiso 0.28 1 d D U P C 3
H28G H -0.067801 0.238352 0.931559 0.085 Uiso 0.28 1 calc GR . P C 3
H28H H -0.070054 0.287970 0.805077 0.085 Uiso 0.28 1 calc GR . P C 3
H28I H -0.179019 0.290994 0.910553 0.085 Uiso 0.28 1 calc GR . P C 3
C29C C -0.0968(18) 0.4105(16) 0.9747(12) 0.059(5) Uiso 0.28 1 d D U P C 3
H29G H -0.177860 0.411907 1.007488 0.089 Uiso 0.28 1 calc GR . P C 3
H29H H -0.066625 0.474164 0.969280 0.089 Uiso 0.28 1 calc GR . P C 3
H29I H -0.069792 0.345547 1.023984 0.089 Uiso 0.28 1 calc GR . P C 3
C30C C -0.1202(11) 0.4916(11) 0.7874(11) 0.021(3) Uiso 0.28 1 d D U P C 3
H30G H -0.106044 0.478174 0.719202 0.032 Uiso 0.28 1 calc GR . P C 3
H30H H -0.093878 0.563869 0.764158 0.032 Uiso 0.28 1 calc GR . P C 3
H30I H -0.199871 0.486126 0.832429 0.032 Uiso 0.28 1 calc GR . P C 3
N31 N 0.1763(6) 0.0848(5) 0.2647(5) 0.0769(18) Uani 1 1 d D U . . .
C31 C 0.1494(6) 0.1378(5) 0.1894(5) 0.0608(17) Uani 1 1 d D U . . .
C32 C 0.1155(6) 0.2066(6) 0.0923(6) 0.072(2) Uani 1 1 d D U . . .
H32A H 0.091942 0.276645 0.096455 0.108 Uiso 1 1 calc GR . . . .
H32B H 0.053871 0.172394 0.095290 0.108 Uiso 1 1 calc GR . . . .
H32C H 0.178173 0.216585 0.020349 0.108 Uiso 1 1 calc GR . . . .
N31B N 0.053(2) -0.0371(18) 0.769(2) 0.071(7) Uiso 0.22 1 d D . P D 2
C31B C 0.043(2) 0.0469(16) 0.770(2) 0.045(6) Uiso 0.22 1 d D . P D 2
C32B C 0.0275(18) 0.1524(16) 0.777(2) 0.031(4) Uiso 0.22 1 d D . P D 2
O31A O 0.0195(11) 0.1950(12) 0.7339(13) 0.044(3) Uiso 0.28 1 d . . P E 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 O1 2.373(3) . ?
Gd1 O2 2.470(3) . ?
Gd1 O4 2.492(3) . ?
Gd1 O7 2.390(3) . ?
Gd1 O9 2.385(3) 2_666 ?
Gd1 O10 2.479(3) . ?
Gd1 O11 2.692(4) . ?
Gd1 O12 2.476(3) . ?
Gd1 O13 2.436(3) . ?
Mn1 O1 1.910(3) . ?
Mn1 O1 1.913(3) 2_666 ?
Mn1 O2 2.209(3) 2_666 ?
Mn1 O4 2.197(3) . ?
Mn1 O6 1.976(3) . ?
Mn1 O8 1.971(3) . ?
Mn2 O1 2.277(3) 2_666 ?
Mn2 N1A 2.384(7) . ?
Mn2 N2A 2.371(12) . ?
Mn2 N1B 2.416(8) . ?
Mn2 N2B 2.392(8) . ?
Mn2 O2 2.184(3) . ?
Mn2 O3A 2.376(6) . ?
Mn2 O3B 2.152(10) . ?
Mn2 O4 2.168(3) . ?
Mn2 O5B 2.383(7) . ?
Mn2 O5A 2.191(12) . ?
N1A C1A 1.483(10) . ?
N1A C3 1.527(7) . ?
N1A C5A 1.456(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.507(13) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A N2A 1.497(11) . ?
N2A C7 1.454(10) . ?
N2A C9A 1.485(12) . ?
N1B C1B 1.426(10) . ?
N1B C3 1.425(8) . ?
N1B C5B 1.463(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.480(11) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B N2B 1.489(10) . ?
N2B C7 1.527(8) . ?
N2B C9B 1.502(10) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.423(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.535(11) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A O3A 1.412(10) . ?
O3A H3A 0.9500 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.395(19) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B O3B 1.445(18) . ?
O3B H3B 0.9500 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.513(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.426(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.462(15) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A O5A 1.409(14) . ?
O5B H5B 0.9500 . ?
O5B C10B 1.445(9) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.521(10) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
O5A H5A 0.9500 . ?
O6 C11 1.275(5) . ?
O7 C11 1.243(5) . ?
C11 C12 1.536(5) . ?
C12 C13 1.525(6) . ?
C12 C14 1.523(7) . ?
C12 C15 1.532(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O8 C16 1.269(5) . ?
O9 C16 1.247(5) . ?
C16 C17 1.541(6) . ?
C17 C18 1.494(7) . ?
C17 C19 1.579(9) . ?
C17 C20 1.490(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O10 C21 1.234(6) . ?
O11 C21 1.273(6) . ?
C21 C22A 1.580(8) . ?
C21 C22B 1.557(14) . ?
C22A C23A 1.540(11) . ?
C22A C24A 1.532(9) . ?
C22A C25A 1.510(10) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C22B C23B 1.559(18) . ?
C22B C24B 1.540(16) . ?
C22B C25B 1.515(18) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O12 C26 1.256(5) . ?
O13 C26 1.263(5) . ?
C26 C27 1.518(6) . ?
C27 C28A 1.486(10) . ?
C27 C29A 1.527(10) . ?
C27 C30A 1.576(11) . ?
C27 C28B 1.547(10) . ?
C27 C29B 1.454(10) . ?
C27 C30B 1.587(10) . ?
C27 C28C 1.605(12) . ?
C27 C29C 1.490(12) . ?
C27 C30C 1.494(10) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
N31 C31 1.144(8) . ?
C31 C32 1.471(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N31B C31B 1.144(18) . ?
C31B C32B 1.471(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 72.19(9) . . ?
O1 Gd1 O4 71.91(9) . . ?
O1 Gd1 O7 82.18(9) . . ?
O1 Gd1 O9 81.52(9) . 2_666 ?
O1 Gd1 O10 121.85(10) . . ?
O1 Gd1 O11 72.39(10) . . ?
O1 Gd1 O12 148.78(9) . . ?
O1 Gd1 O13 147.84(9) . . ?
O2 Gd1 O4 65.63(9) . . ?
O2 Gd1 O10 146.82(10) . . ?
O2 Gd1 O11 131.87(11) . . ?
O2 Gd1 O12 79.75(9) . . ?
O4 Gd1 O11 129.49(10) . . ?
O7 Gd1 O2 136.36(9) . . ?
O7 Gd1 O4 73.17(9) . . ?
O7 Gd1 O10 76.82(11) . . ?
O7 Gd1 O11 67.59(11) . . ?
O7 Gd1 O12 128.60(10) . . ?
O7 Gd1 O13 78.94(10) . . ?
O9 Gd1 O2 74.37(9) 2_666 . ?
O9 Gd1 O4 136.94(10) 2_666 . ?
O9 Gd1 O7 136.52(10) 2_666 . ?
O9 Gd1 O10 78.25(11) 2_666 . ?
O9 Gd1 O11 69.10(11) 2_666 . ?
O9 Gd1 O12 77.94(10) 2_666 . ?
O9 Gd1 O13 129.48(10) 2_666 . ?
O10 Gd1 O4 144.72(11) . . ?
O10 Gd1 O11 49.46(11) . . ?
O12 Gd1 O4 108.73(10) . . ?
O12 Gd1 O10 76.49(11) . . ?
O12 Gd1 O11 120.31(11) . . ?
O13 Gd1 O2 104.92(10) . . ?
O13 Gd1 O4 77.79(10) . . ?
O13 Gd1 O10 78.63(12) . . ?
O13 Gd1 O11 122.31(12) . . ?
O13 Gd1 O12 53.18(10) . . ?
O1 Mn1 O1 81.65(12) . 2_666 ?
O1 Mn1 O2 87.33(11) 2_666 2_666 ?
O1 Mn1 O2 88.48(11) . 2_666 ?
O1 Mn1 O4 87.92(11) . . ?
O1 Mn1 O4 88.23(11) 2_666 . ?
O1 Mn1 O6 97.38(12) . . ?
O1 Mn1 O6 178.69(12) 2_666 . ?
O1 Mn1 O8 97.11(12) 2_666 . ?
O1 Mn1 O8 178.39(13) . . ?
O4 Mn1 O2 174.65(10) . 2_666 ?
O6 Mn1 O2 93.53(11) . 2_666 ?
O6 Mn1 O4 90.85(11) . . ?
O8 Mn1 O2 90.44(11) . 2_666 ?
O8 Mn1 O4 93.07(11) . . ?
O8 Mn1 O6 83.88(13) . . ?
O1 Mn2 N1A 137.79(19) 2_666 . ?
O1 Mn2 N2A 146.8(3) 2_666 . ?
O1 Mn2 N1B 147.1(2) 2_666 . ?
O1 Mn2 N2B 139.7(2) 2_666 . ?
O1 Mn2 O3A 79.48(17) 2_666 . ?
O1 Mn2 O5B 79.91(16) 2_666 . ?
N2A Mn2 N1A 75.3(3) . . ?
N2A Mn2 O3A 121.0(3) . . ?
N2B Mn2 N1B 73.2(3) . . ?
O2 Mn2 Mn1 81.35(7) . . ?
O2 Mn2 O1 80.44(10) . 2_666 ?
O2 Mn2 N1A 76.78(16) . . ?
O2 Mn2 N2A 117.7(3) . . ?
O2 Mn2 N1B 76.63(18) . . ?
O2 Mn2 N2B 125.9(2) . . ?
O2 Mn2 O3A 98.55(17) . . ?
O2 Mn2 O5B 160.27(17) . . ?
O2 Mn2 O5A 165.8(3) . . ?
O3A Mn2 N1A 69.5(2) . . ?
O3B Mn2 N1B 75.5(3) . . ?
O3B Mn2 N2B 107.5(3) . . ?
O3B Mn2 O2 106.8(3) . . ?
O3B Mn2 O4 168.5(3) . . ?
O3B Mn2 O5B 74.6(3) . . ?
O4 Mn2 O1 80.32(10) . 2_666 ?
O4 Mn2 N1A 126.68(19) . . ?
O4 Mn2 N2A 77.9(2) . . ?
O4 Mn2 N1B 116.0(2) . . ?
O4 Mn2 N2B 78.17(18) . . ?
O4 Mn2 O2 76.33(10) . . ?
O4 Mn2 O3A 159.73(18) . . ?
O4 Mn2 O5B 98.59(18) . . ?
O4 Mn2 O5A 105.8(3) . . ?
O5B Mn2 N1B 121.9(2) . . ?
O5B Mn2 N2B 70.2(2) . . ?
O5A Mn2 O1 86.0(3) . 2_666 ?
O5A Mn2 N1A 111.3(4) . . ?
O5A Mn2 N2A 76.3(4) . . ?
O5A Mn2 O3A 74.5(3) . . ?
Mn1 O1 Gd1 103.65(11) . . ?
Mn1 O1 Gd1 103.67(11) 2_666 . ?
Mn1 O1 Mn1 98.35(12) . 2_666 ?
Mn1 O1 Mn2 97.33(11) . 2_666 ?
Mn1 O1 Mn2 97.16(11) 2_666 2_666 ?
Mn2 O1 Gd1 147.70(12) 2_666 . ?
C1A N1A Mn2 107.7(5) . . ?
C1A N1A C3 114.3(7) . . ?
C3 N1A Mn2 103.3(4) . . ?
C5A N1A Mn2 113.6(5) . . ?
C5A N1A C1A 106.3(6) . . ?
C5A N1A C3 111.9(6) . . ?
N1A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
N1A C1A C2A 112.1(9) . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
N2A C2A C1A 110.3(9) . . ?
N2A C2A H2AA 109.6 . . ?
N2A C2A H2AB 109.6 . . ?
C2A N2A Mn2 110.3(7) . . ?
C7 N2A Mn2 105.5(6) . . ?
C7 N2A C2A 111.0(8) . . ?
C7 N2A C9A 108.1(8) . . ?
C9A N2A Mn2 107.6(7) . . ?
C9A N2A C2A 113.8(10) . . ?
C1B N1B Mn2 112.9(6) . . ?
C1B N1B C5B 108.7(8) . . ?
C3 N1B Mn2 105.4(4) . . ?
C3 N1B C1B 113.5(7) . . ?
C3 N1B C5B 109.8(8) . . ?
C5B N1B Mn2 106.3(7) . . ?
N1B C1B H1BA 109.1 . . ?
N1B C1B H1BB 109.1 . . ?
N1B C1B C2B 112.7(8) . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
C1B C2B H2BA 108.7 . . ?
C1B C2B H2BB 108.7 . . ?
C1B C2B N2B 114.3(8) . . ?
H2BA C2B H2BB 107.6 . . ?
N2B C2B H2BA 108.7 . . ?
N2B C2B H2BB 108.7 . . ?
C2B N2B Mn2 109.7(6) . . ?
C2B N2B C7 112.1(7) . . ?
C2B N2B C9B 109.2(7) . . ?
C7 N2B Mn2 102.1(4) . . ?
C9B N2B Mn2 110.1(5) . . ?
C9B N2B C7 113.5(6) . . ?
N1A C3 H3AA 110.2 . . ?
N1A C3 H3AB 110.2 . . ?
N1B C3 H3BC 107.7 . . ?
N1B C3 H3BD 107.7 . . ?
N1B C3 C4 118.5(5) . . ?
H3AA C3 H3AB 108.5 . . ?
H3BC C3 H3BD 107.1 . . ?
C4 C3 N1A 107.4(4) . . ?
C4 C3 H3AA 110.2 . . ?
C4 C3 H3AB 110.2 . . ?
C4 C3 H3BC 107.7 . . ?
C4 C3 H3BD 107.7 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C4 C3 110.3(3) . . ?
O2 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
Mn1 O2 Gd1 92.40(9) 2_666 . ?
Mn2 O2 Gd1 109.14(11) . . ?
Mn2 O2 Mn1 91.75(10) . 2_666 ?
C4 O2 Gd1 123.9(2) . . ?
C4 O2 Mn1 120.2(2) . 2_666 ?
C4 O2 Mn2 113.5(2) . . ?
N1A C5A H5AA 109.7 . . ?
N1A C5A H5AB 109.7 . . ?
N1A C5A C6A 109.7(6) . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
C5A C6A H6AA 111.1 . . ?
C5A C6A H6AB 111.1 . . ?
H6AA C6A H6AB 109.0 . . ?
O3A C6A C5A 103.4(7) . . ?
O3A C6A H6AA 111.1 . . ?
O3A C6A H6AB 111.1 . . ?
Mn2 O3A H3A 123.8 . . ?
C6A O3A Mn2 112.3(5) . . ?
C6A O3A H3A 123.8 . . ?
N1B C5B H5BA 107.9 . . ?
N1B C5B H5BB 107.9 . . ?
H5BA C5B H5BB 107.2 . . ?
C6B C5B N1B 117.7(11) . . ?
C6B C5B H5BA 107.9 . . ?
C6B C5B H5BB 107.9 . . ?
C5B C6B H6BA 108.7 . . ?
C5B C6B H6BB 108.7 . . ?
C5B C6B O3B 114.4(12) . . ?
H6BA C6B H6BB 107.6 . . ?
O3B C6B H6BA 108.7 . . ?
O3B C6B H6BB 108.7 . . ?
Mn2 O3B H3B 122.1 . . ?
C6B O3B Mn2 115.8(9) . . ?
C6B O3B H3B 122.1 . . ?
N2A C7 H7AA 108.2 . . ?
N2A C7 H7AB 108.2 . . ?
N2A C7 C8 116.4(6) . . ?
N2B C7 H7BC 109.8 . . ?
N2B C7 H7BD 109.8 . . ?
H7AA C7 H7AB 107.4 . . ?
H7BC C7 H7BD 108.2 . . ?
C8 C7 N2B 109.5(4) . . ?
C8 C7 H7AA 108.2 . . ?
C8 C7 H7AB 108.2 . . ?
C8 C7 H7BC 109.8 . . ?
C8 C7 H7BD 109.8 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O4 C8 C7 110.5(3) . . ?
O4 C8 H8A 109.6 . . ?
O4 C8 H8B 109.6 . . ?
Mn1 O4 Gd1 91.99(9) . . ?
Mn2 O4 Gd1 108.87(11) . . ?
Mn2 O4 Mn1 92.44(11) . . ?
C8 O4 Gd1 124.6(2) . . ?
C8 O4 Mn1 120.3(2) . . ?
C8 O4 Mn2 112.8(2) . . ?
N2A C9A H9AA 106.9 . . ?
N2A C9A H9AB 106.9 . . ?
H9AA C9A H9AB 106.7 . . ?
C10A C9A N2A 121.7(11) . . ?
C10A C9A H9AA 106.9 . . ?
C10A C9A H9AB 106.9 . . ?
C9A C10A H10A 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
O5A C10A C9A 114.2(13) . . ?
O5A C10A H10A 108.7 . . ?
O5A C10A H10B 108.7 . . ?
Mn2 O5B H5B 126.8 . . ?
C10B O5B Mn2 106.4(5) . . ?
C10B O5B H5B 126.8 . . ?
N2B C9B H9BA 110.2 . . ?
N2B C9B H9BB 110.2 . . ?
N2B C9B C10B 107.7(7) . . ?
H9BA C9B H9BB 108.5 . . ?
C10B C9B H9BA 110.2 . . ?
C10B C9B H9BB 110.2 . . ?
O5B C10B C9B 99.2(6) . . ?
O5B C10B H10C 111.9 . . ?
O5B C10B H10D 111.9 . . ?
C9B C10B H10C 111.9 . . ?
C9B C10B H10D 111.9 . . ?
H10C C10B H10D 109.6 . . ?
Mn2 O5A H5A 120.0 . . ?
C10A O5A Mn2 120.0(10) . . ?
C10A O5A H5A 120.0 . . ?
C11 O6 Mn1 128.3(3) . . ?
C11 O7 Gd1 135.3(3) . . ?
O6 C11 C12 116.0(3) . . ?
O7 C11 O6 125.0(4) . . ?
O7 C11 C12 118.9(4) . . ?
C13 C12 C11 112.0(4) . . ?
C13 C12 C15 109.8(4) . . ?
C14 C12 C11 106.8(3) . . ?
C14 C12 C13 109.1(4) . . ?
C14 C12 C15 109.2(5) . . ?
C15 C12 C11 109.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O8 Mn1 129.2(3) . . ?
C16 O9 Gd1 134.9(3) . 2_666 ?
O8 C16 C17 117.1(4) . . ?
O9 C16 O8 125.1(4) . . ?
O9 C16 C17 117.7(4) . . ?
C16 C17 C19 107.8(4) . . ?
C18 C17 C16 111.9(4) . . ?
C18 C17 C19 105.9(5) . . ?
C20 C17 C16 106.9(4) . . ?
C20 C17 C18 113.5(5) . . ?
C20 C17 C19 110.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O10 Gd1 100.7(3) . . ?
C21 O11 Gd1 89.5(3) . . ?
O10 C21 Gd1 55.2(3) . . ?
O10 C21 O11 120.0(5) . . ?
O10 C21 C22A 114.2(5) . . ?
O10 C21 C22B 131.0(7) . . ?
O11 C21 Gd1 65.1(3) . . ?
O11 C21 C22A 125.5(5) . . ?
O11 C21 C22B 105.6(7) . . ?
C22A C21 Gd1 165.5(4) . . ?
C22B C21 Gd1 164.8(7) . . ?
C23A C22A C21 105.9(6) . . ?
C24A C22A C21 104.5(5) . . ?
C24A C22A C23A 109.5(6) . . ?
C25A C22A C21 113.9(6) . . ?
C25A C22A C23A 111.1(8) . . ?
C25A C22A C24A 111.7(7) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C21 C22B C23B 104.5(15) . . ?
C24B C22B C21 106.0(12) . . ?
C24B C22B C23B 106.1(16) . . ?
C25B C22B C21 119.1(14) . . ?
C25B C22B C23B 110.5(17) . . ?
C25B C22B C24B 109.9(15) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26 O12 Gd1 91.6(2) . . ?
C26 O13 Gd1 93.2(2) . . ?
O12 C26 Gd1 61.9(2) . . ?
O12 C26 O13 121.6(4) . . ?
O12 C26 C27 119.3(4) . . ?
O13 C26 Gd1 60.1(2) . . ?
O13 C26 C27 119.0(4) . . ?
C27 C26 Gd1 173.5(3) . . ?
C26 C27 C29A 110.1(7) . . ?
C26 C27 C30A 108.1(7) . . ?
C26 C27 C28B 109.1(6) . . ?
C26 C27 C30B 105.0(7) . . ?
C26 C27 C28C 100.8(8) . . ?
C28A C27 C26 113.2(7) . . ?
C28A C27 C29A 111.4(8) . . ?
C28A C27 C30A 108.9(8) . . ?
C29A C27 C30A 104.7(7) . . ?
C28B C27 C30B 104.9(7) . . ?
C29B C27 C26 113.2(7) . . ?
C29B C27 C28B 114.1(7) . . ?
C29B C27 C30B 109.8(7) . . ?
C29C C27 C26 117.4(9) . . ?
C29C C27 C28C 105.5(8) . . ?
C29C C27 C30C 112.4(9) . . ?
C30C C27 C26 113.6(7) . . ?
C30C C27 C28C 105.3(8) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27 C28C H28G 109.5 . . ?
C27 C28C H28H 109.5 . . ?
C27 C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27 C29C H29G 109.5 . . ?
C27 C29C H29H 109.5 . . ?
C27 C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27 C30C H30G 109.5 . . ?
C27 C30C H30H 109.5 . . ?
C27 C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
N31 C31 C32 179.5(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31B C31B C32B 177(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O7 0.95 2.34 3.234(7) 155.9 2_666 yes
O3B H3B O11 0.95 1.93 2.756(11) 143.6 2_666 yes
O5B H5B O9 0.95 2.31 3.187(7) 153.7 . yes
O5A H5A O11 0.95 1.90 2.722(13) 143.7 2_666 yes

# start Validation Reply Form
_vrf_PLAT413_21-mn4gd2           
;
PROBLEM: Short Inter XH3 .. XHn    H19B     ..H25F      .       1.88 Ang.  
RESPONSE: H25F belongs to a minor (22%) disorder component. The 
corresponding disorder for the group containing C19 could not be
resolved, but if it were, H19A and H19B would form part of the major
component.
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_16-mn4dy2
_database_code_depnum_ccdc_archive 'CCDC 1560624'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2018-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 Dy2 Mn4 N6 O28, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Dy2 Mn4 N8 O28'
_chemical_formula_weight         1978.14
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9182(4)
_cell_length_b                   15.1094(4)
_cell_length_c                   18.6730(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.213(1)
_cell_angle_gamma                90
_cell_volume                     3597.70(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0493 before and 0.0201 after correction.
The Ratio of minimum to maximum transmission is 0.8036.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.146
_diffrn_reflns_theta_min         1.743
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7330
_reflns_number_total             8163
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+4.8763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5 = O3-H3
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.40056(2) 0.66117(2) 0.42521(2) 0.01505(4) Uani 1 1 d . . . . .
Mn1 Mn 0.54114(3) 0.47434(2) 0.43527(2) 0.01381(8) Uani 1 1 d . . . . .
Mn2 Mn 0.33045(3) 0.38059(3) 0.46514(2) 0.01590(8) Uani 1 1 d . . . . .
O1 O 0.41146(13) 0.51601(11) 0.46466(9) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.29397(17) 0.25641(15) 0.39232(11) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.2110(2) 0.20468(19) 0.41960(15) 0.0248(6) Uani 1 1 d . . . . .
H1A H 0.208900 0.144335 0.398755 0.030 Uiso 1 1 calc R . . . .
H1B H 0.142192 0.232892 0.402817 0.030 Uiso 1 1 calc R . . . .
C2 C 0.2280(2) 0.19798(18) 0.50157(15) 0.0238(6) Uani 1 1 d . . . . .
H2A H 0.168696 0.165330 0.516807 0.029 Uiso 1 1 calc R . . . .
H2B H 0.292954 0.164097 0.518209 0.029 Uiso 1 1 calc R . . . .
N2 N 0.23641(17) 0.28679(15) 0.53633(11) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.3958(2) 0.20973(18) 0.39962(14) 0.0223(5) Uani 1 1 d . . . . .
H3A H 0.394558 0.167207 0.359152 0.027 Uiso 1 1 calc R . . . .
H3B H 0.407335 0.175960 0.445640 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4852(2) 0.27485(18) 0.39887(14) 0.0206(5) Uani 1 1 d . . . . .
H4A H 0.552608 0.242336 0.405414 0.025 Uiso 1 1 calc R . . . .
H4B H 0.476700 0.305128 0.351271 0.025 Uiso 1 1 calc R . . . .
O2 O 0.48759(14) 0.33926(11) 0.45519(9) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.2555(2) 0.28061(18) 0.31511(14) 0.0230(6) Uani 1 1 d . . . . .
H5A H 0.208649 0.233466 0.291647 0.028 Uiso 1 1 calc R . . . .
H5B H 0.315644 0.286106 0.288589 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1969(2) 0.36666(19) 0.31168(15) 0.0243(6) Uani 1 1 d . . . . .
H6A H 0.173462 0.384642 0.260683 0.029 Uiso 1 1 calc R . . . .
H6B H 0.134803 0.361589 0.336332 0.029 Uiso 1 1 calc R . . . .
O3 O 0.27043(15) 0.42947(13) 0.34826(10) 0.0212(4) Uani 1 1 d D . . . .
H3 H 0.243(2) 0.4802(19) 0.3485(17) 0.025 Uiso 1 1 d DR . . . .
C7 C 0.2980(2) 0.28186(18) 0.61061(14) 0.0207(5) Uani 1 1 d . . . . .
H7A H 0.347104 0.231226 0.613151 0.025 Uiso 1 1 calc R . . . .
H7B H 0.249648 0.270878 0.645759 0.025 Uiso 1 1 calc R . . . .
C8 C 0.3599(2) 0.36582(18) 0.63208(13) 0.0189(5) Uani 1 1 d . . . . .
H8A H 0.311232 0.414784 0.638314 0.023 Uiso 1 1 calc R . . . .
H8B H 0.406860 0.356596 0.678848 0.023 Uiso 1 1 calc R . . . .
O4 O 0.42049(14) 0.38843(12) 0.57736(9) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.1299(2) 0.32426(19) 0.53641(15) 0.0233(6) Uani 1 1 d . . . . .
H9A H 0.103762 0.304574 0.580830 0.028 Uiso 1 1 calc R . . . .
H9B H 0.081722 0.300774 0.494101 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1283(2) 0.42398(19) 0.53349(15) 0.0242(6) Uani 1 1 d . . . . .
H10A H 0.055296 0.446203 0.527013 0.029 Uiso 1 1 calc R . . . .
H10B H 0.167456 0.449148 0.578824 0.029 Uiso 1 1 calc R . . . .
O5 O 0.17727(16) 0.44794(14) 0.47270(11) 0.0241(4) Uani 1 1 d D . . . .
H5 H 0.172(3) 0.4992(18) 0.4638(18) 0.029 Uiso 1 1 d DR . . . .
O6 O 0.49334(14) 0.46817(12) 0.33071(9) 0.0182(4) Uani 1 1 d . . . . .
O7 O 0.39172(14) 0.58927(12) 0.31180(9) 0.0183(4) Uani 1 1 d . . . . .
C11 C 0.43225(19) 0.52106(17) 0.29098(13) 0.0168(5) Uani 1 1 d . . . . .
C12 C 0.4114(2) 0.49730(16) 0.21199(13) 0.0188(5) Uani 1 1 d . . . . .
C13 C 0.4946(2) 0.48120(19) 0.17508(14) 0.0244(6) Uani 1 1 d . . . . .
H13 H 0.564785 0.484888 0.199746 0.029 Uiso 1 1 calc R . . . .
C14 C 0.4746(3) 0.4596(2) 0.10150(15) 0.0301(7) Uani 1 1 d . . . . .
H14 H 0.531201 0.451113 0.075408 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3724(3) 0.4504(2) 0.06656(15) 0.0315(7) Uani 1 1 d . . . . .
H15 H 0.359108 0.434902 0.016629 0.038 Uiso 1 1 calc R . . . .
C16 C 0.2898(3) 0.4637(2) 0.10377(15) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.219881 0.455172 0.079927 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3087(2) 0.48950(19) 0.17615(14) 0.0252(6) Uani 1 1 d . . . . .
H17 H 0.251760 0.501784 0.201067 0.030 Uiso 1 1 calc R . . . .
O8 O 0.67728(14) 0.42773(12) 0.41136(9) 0.0193(4) Uani 1 1 d . . . . .
O9 O 0.70390(14) 0.31060(13) 0.48588(9) 0.0207(4) Uani 1 1 d . . . . .
C18 C 0.7222(2) 0.35507(17) 0.43279(13) 0.0177(5) Uani 1 1 d . . . . .
C19 C 0.8025(2) 0.31994(17) 0.39058(13) 0.0179(5) Uani 1 1 d . . . . .
C20 C 0.8206(2) 0.36141(19) 0.32681(14) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.783206 0.413600 0.310330 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8936(2) 0.3259(2) 0.28760(14) 0.0251(6) Uani 1 1 d . . . . .
H21 H 0.907293 0.354395 0.244726 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9462(2) 0.2491(2) 0.31120(15) 0.0258(6) Uani 1 1 d . . . . .
H22 H 0.995366 0.224507 0.283970 0.031 Uiso 1 1 calc R . . . .
C23 C 0.9282(2) 0.20749(19) 0.37411(15) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.964671 0.154577 0.389739 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8565(2) 0.24324(18) 0.41451(14) 0.0206(5) Uani 1 1 d . . . . .
H24 H 0.844658 0.215366 0.458077 0.025 Uiso 1 1 calc R . . . .
O10 O 0.24305(14) 0.72978(12) 0.36042(10) 0.0200(4) Uani 1 1 d . . . . .
O11 O 0.21858(15) 0.59137(12) 0.39109(10) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.1844(2) 0.66397(17) 0.36059(13) 0.0187(5) Uani 1 1 d . . . . .
C26 C 0.0727(2) 0.66886(17) 0.32363(14) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.0289(2) 0.75057(18) 0.30192(14) 0.0203(5) Uani 1 1 d . . . . .
H27 H 0.069432 0.802913 0.311612 0.024 Uiso 1 1 calc R . . . .
C28 C -0.0740(2) 0.7561(2) 0.26610(14) 0.0249(6) Uani 1 1 d . . . . .
H28 H -0.103881 0.812076 0.251983 0.030 Uiso 1 1 calc R . . . .
C29 C -0.1328(2) 0.6796(2) 0.25105(15) 0.0270(6) Uani 1 1 d . . . . .
H29 H -0.202456 0.683156 0.225524 0.032 Uiso 1 1 calc R . . . .
C30 C -0.0899(2) 0.5977(2) 0.27327(15) 0.0285(6) Uani 1 1 d . . . . .
H30 H -0.130600 0.545453 0.263420 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0125(2) 0.59246(19) 0.30996(15) 0.0253(6) Uani 1 1 d . . . . .
H31 H 0.041501 0.536633 0.325686 0.030 Uiso 1 1 calc R . . . .
N3 N 0.45113(18) 0.83817(15) 0.38334(13) 0.0227(5) Uani 1 1 d . . . . .
O12 O 0.45515(15) 0.77306(12) 0.34138(10) 0.0221(4) Uani 1 1 d . . . . .
O13 O 0.43658(16) 0.82058(13) 0.44769(10) 0.0253(4) Uani 1 1 d . . . . .
O14 O 0.46096(18) 0.91447(14) 0.36311(12) 0.0352(5) Uani 1 1 d . . . . .
N41 N 0.2440(3) 0.0377(2) 0.64011(17) 0.0485(8) Uani 1 1 d . . . . .
C41 C 0.3001(3) -0.0039(2) 0.61257(17) 0.0345(7) Uani 1 1 d . . . . .
C42 C 0.3724(3) -0.0566(2) 0.57845(18) 0.0391(8) Uani 1 1 d . . . . .
H42A H 0.400516 -0.020606 0.542324 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.335475 -0.107933 0.554594 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.430160 -0.076800 0.615376 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.3108(17) . ?
Dy1 O2 2.4580(17) 3_666 ?
Dy1 O4 2.4379(17) 3_666 ?
Dy1 O7 2.3664(17) . ?
Dy1 O9 2.3404(17) 3_666 ?
Dy1 O10 2.4270(18) . ?
Dy1 O11 2.5622(19) . ?
Dy1 O12 2.4818(18) . ?
Dy1 O13 2.476(2) . ?
Mn1 O1 1.8766(16) 3_666 ?
Mn1 O1 1.9488(17) . ?
Mn1 O2 2.2057(18) . ?
Mn1 O4 2.1536(18) 3_666 ?
Mn1 O6 1.9534(17) . ?
Mn1 O8 2.0099(18) . ?
Mn2 O1 2.2989(18) . ?
Mn2 N1 2.321(2) . ?
Mn2 N2 2.402(2) . ?
Mn2 O2 2.1601(18) . ?
Mn2 O3 2.3169(19) . ?
Mn2 O4 2.2311(17) . ?
Mn2 O5 2.250(2) . ?
N1 C1 1.482(3) . ?
N1 C3 1.480(3) . ?
N1 C5 1.493(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.487(3) . ?
N2 C7 1.486(3) . ?
N2 C9 1.488(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 O2 1.430(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O3 1.436(3) . ?
O3 H3 0.85(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.424(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O5 1.432(3) . ?
O5 H5 0.79(3) . ?
O6 C11 1.274(3) . ?
O7 C11 1.246(3) . ?
C11 C12 1.500(3) . ?
C12 C13 1.388(4) . ?
C12 C17 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
O8 C18 1.276(3) . ?
O9 C18 1.251(3) . ?
C18 C19 1.497(3) . ?
C19 C20 1.398(4) . ?
C19 C24 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 H24 0.9500 . ?
O10 C25 1.250(3) . ?
O11 C25 1.281(3) . ?
C25 C26 1.499(4) . ?
C26 C27 1.391(4) . ?
C26 C31 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
N3 O12 1.264(3) . ?
N3 O13 1.274(3) . ?
N3 O14 1.226(3) . ?
N41 C41 1.142(5) . ?
C41 C42 1.450(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 73.20(6) . 3_666 ?
O1 Dy1 O4 72.84(6) . 3_666 ?
O1 Dy1 O7 80.87(6) . . ?
O1 Dy1 O9 87.68(6) . 3_666 ?
O1 Dy1 O10 124.59(6) . . ?
O1 Dy1 O11 72.26(6) . . ?
O1 Dy1 O12 147.00(6) . . ?
O1 Dy1 O13 150.34(6) . . ?
O2 Dy1 O11 127.39(6) 3_666 . ?
O2 Dy1 O12 112.94(6) 3_666 . ?
O2 Dy1 O13 77.37(6) 3_666 . ?
O4 Dy1 O2 66.15(6) 3_666 3_666 ?
O4 Dy1 O11 134.73(6) 3_666 . ?
O4 Dy1 O12 80.27(6) 3_666 . ?
O4 Dy1 O13 98.58(6) 3_666 . ?
O7 Dy1 O2 138.50(6) . 3_666 ?
O7 Dy1 O4 75.60(6) . 3_666 ?
O7 Dy1 O10 80.42(6) . . ?
O7 Dy1 O11 71.19(6) . . ?
O7 Dy1 O12 74.11(6) . . ?
O7 Dy1 O13 125.38(6) . . ?
O9 Dy1 O2 71.20(6) 3_666 3_666 ?
O9 Dy1 O4 136.57(6) 3_666 3_666 ?
O9 Dy1 O7 140.16(7) 3_666 . ?
O9 Dy1 O10 75.12(6) 3_666 . ?
O9 Dy1 O11 68.97(6) 3_666 . ?
O9 Dy1 O12 125.29(6) 3_666 . ?
O9 Dy1 O13 79.43(7) 3_666 . ?
O10 Dy1 O2 141.08(6) . 3_666 ?
O10 Dy1 O4 147.50(6) . 3_666 ?
O10 Dy1 O11 52.36(6) . . ?
O10 Dy1 O12 72.23(6) . . ?
O10 Dy1 O13 77.81(6) . . ?
O12 Dy1 O11 117.75(6) . . ?
O13 Dy1 O11 125.63(6) . . ?
O13 Dy1 O12 51.66(6) . . ?
O1 Mn1 O1 81.53(8) 3_666 . ?
O1 Mn1 O2 86.82(7) . . ?
O1 Mn1 O2 88.00(7) 3_666 . ?
O1 Mn1 O4 89.43(7) 3_666 3_666 ?
O1 Mn1 O4 86.74(7) . 3_666 ?
O1 Mn1 O6 178.16(8) 3_666 . ?
O1 Mn1 O6 98.54(7) . . ?
O1 Mn1 O8 95.21(7) 3_666 . ?
O1 Mn1 O8 176.28(7) . . ?
O4 Mn1 O2 173.35(7) 3_666 . ?
O6 Mn1 O2 93.84(7) . . ?
O6 Mn1 O4 88.74(7) . 3_666 ?
O6 Mn1 O8 84.78(7) . . ?
O8 Mn1 O2 91.29(7) . . ?
O8 Mn1 O4 95.05(7) . 3_666 ?
O1 Mn2 N1 140.10(7) . . ?
O1 Mn2 N2 142.97(7) . . ?
O1 Mn2 O3 78.26(6) . . ?
N1 Mn2 N2 76.94(8) . . ?
O2 Mn2 O1 79.76(6) . . ?
O2 Mn2 N1 79.71(7) . . ?
O2 Mn2 N2 116.27(7) . . ?
O2 Mn2 O3 100.87(7) . . ?
O2 Mn2 O4 74.95(6) . . ?
O2 Mn2 O5 169.86(7) . . ?
O3 Mn2 N1 72.54(7) . . ?
O3 Mn2 N2 125.93(7) . . ?
O4 Mn2 O1 77.71(6) . . ?
O4 Mn2 N1 128.29(7) . . ?
O4 Mn2 N2 75.25(7) . . ?
O4 Mn2 O3 155.97(7) . . ?
O4 Mn2 O5 104.39(7) . . ?
O5 Mn2 O1 90.18(7) . . ?
O5 Mn2 N1 107.72(8) . . ?
O5 Mn2 N2 72.80(7) . . ?
O5 Mn2 O3 75.51(7) . . ?
Mn1 O1 Dy1 103.72(8) 3_666 . ?
Mn1 O1 Dy1 103.19(7) . . ?
Mn1 O1 Mn1 98.47(8) 3_666 . ?
Mn1 O1 Mn2 97.24(7) . . ?
Mn1 O1 Mn2 98.13(7) 3_666 . ?
Mn2 O1 Dy1 147.30(8) . . ?
C1 N1 Mn2 108.39(16) . . ?
C1 N1 C5 108.3(2) . . ?
C3 N1 Mn2 103.72(15) . . ?
C3 N1 C1 113.5(2) . . ?
C3 N1 C5 111.1(2) . . ?
C5 N1 Mn2 111.88(16) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.8(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C2 C1 111.7(2) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C2 N2 Mn2 107.41(15) . . ?
C2 N2 C9 109.9(2) . . ?
C7 N2 Mn2 107.66(15) . . ?
C7 N2 C2 110.7(2) . . ?
C7 N2 C9 112.0(2) . . ?
C9 N2 Mn2 109.01(15) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.9(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O2 C4 C3 111.2(2) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
Mn1 O2 Dy1 90.06(6) . 3_666 ?
Mn2 O2 Dy1 110.27(7) . 3_666 ?
Mn2 O2 Mn1 94.10(7) . . ?
C4 O2 Dy1 127.36(15) . 3_666 ?
C4 O2 Mn1 118.43(15) . . ?
C4 O2 Mn2 110.50(15) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C6 109.9(2) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
O3 C6 C5 105.2(2) . . ?
O3 C6 H6A 110.7 . . ?
O3 C6 H6B 110.7 . . ?
Mn2 O3 H3 111(2) . . ?
C6 O3 Mn2 109.48(15) . . ?
C6 O3 H3 111(2) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.7(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O4 C8 C7 109.7(2) . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
Mn1 O4 Dy1 93.34(6) 3_666 3_666 ?
Mn1 O4 Mn2 92.46(7) 3_666 . ?
Mn2 O4 Dy1 108.58(7) . 3_666 ?
C8 O4 Dy1 124.88(14) . 3_666 ?
C8 O4 Mn1 118.16(15) . 3_666 ?
C8 O4 Mn2 113.41(14) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 112.8(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O5 C10 C9 106.0(2) . . ?
O5 C10 H10A 110.5 . . ?
O5 C10 H10B 110.5 . . ?
Mn2 O5 H5 119(3) . . ?
C10 O5 Mn2 116.12(16) . . ?
C10 O5 H5 112(2) . . ?
C11 O6 Mn1 128.25(16) . . ?
C11 O7 Dy1 134.14(16) . . ?
O6 C11 C12 114.8(2) . . ?
O7 C11 O6 126.1(2) . . ?
O7 C11 C12 119.1(2) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 C17 120.0(2) . . ?
C17 C12 C11 120.0(2) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 O8 Mn1 127.03(16) . . ?
C18 O9 Dy1 131.91(17) . 3_666 ?
O8 C18 C19 117.3(2) . . ?
O9 C18 O8 125.2(2) . . ?
O9 C18 C19 117.5(2) . . ?
C20 C19 C18 120.9(2) . . ?
C24 C19 C18 118.8(2) . . ?
C24 C19 C20 120.3(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.5(3) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C25 O10 Dy1 96.83(15) . . ?
C25 O11 Dy1 89.72(15) . . ?
O10 C25 Dy1 57.44(13) . . ?
O10 C25 O11 121.1(2) . . ?
O10 C25 C26 119.9(2) . . ?
O11 C25 Dy1 63.66(14) . . ?
O11 C25 C26 119.0(2) . . ?
C26 C25 Dy1 176.86(18) . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 C31 119.6(3) . . ?
C31 C26 C25 120.8(2) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O12 N3 Dy1 58.74(12) . . ?
O12 N3 O13 116.7(2) . . ?
O13 N3 Dy1 58.53(13) . . ?
O14 N3 Dy1 172.95(19) . . ?
O14 N3 O12 121.6(2) . . ?
O14 N3 O13 121.7(2) . . ?
N3 O12 Dy1 95.46(14) . . ?
N3 O13 Dy1 95.46(15) . . ?
N41 C41 C42 179.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.85(3) 1.91(3) 2.691(3) 154(3) . yes
O5 H5 O11 0.79(3) 2.10(3) 2.750(3) 139(3) . yes

_olex2_submission_special_instructions 'No special instructions were received'
