# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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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# Audit and citation data items may have been added by the CCDC. 
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data_mc102e3
_database_code_depnum_ccdc_archive 'CCDC 1484325'
_audit_update_record             
;
2016-06-09 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            Mn10
_chemical_name_systematic        ?
_chemical_formula_moiety         'C199.2 H260.8 Mn10 N6.4 O34.4, 5.6(C3 H7 N O)'
_chemical_formula_sum            'C216 H310 Mn10 N12 O40'
_chemical_formula_weight         4264.14
_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 0.0040 0.0020 '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 0.3650 0.8600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0070 '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                   14.9101(5)
_cell_length_b                   17.9438(5)
_cell_length_c                   22.3792(7)
_cell_angle_alpha                69.512(2)
_cell_angle_beta                 75.796(2)
_cell_angle_gamma                81.501(2)
_cell_volume                     5424.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2260
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.677
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54412
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         24.126
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.677
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9258
_reflns_number_total             13284
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.056
_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)+(0.1199P)²+23.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2297
_refine_special_details          
'Cell contents and reported formulae differ due to H atoms not being located for OH and H2O ligands. There is significant disorder present in the structure. A number of restraints were applied to arrive at a chemically sensible model. This included refinement at partial occupancies. The commands used are listed in the CIF. Short contacts are due to placing H atoms in staggered positions on some groups. Crystals were weakly diffracting.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42A = C42-C41 = C43-C41 = C43A-C41 = C41-C44
 1.54 with sigma of 0.02
 C41-C42A = C42-C41 = C44A-C41 = C41-C44 = C43A-C41 = C43-C41
 1.54 with sigma of 0.02
 O17-C105 = N1-C101 = N1-C102 = N1-C103 = N13-C91 = N13-C90 = N13-C89
 1.45 with sigma of 0.02
 O03D-C101 = O9-C89
 1.2 with sigma of 0.02
 O17-C105
 1.2 with sigma of 0.02
 O16-C104
 1.2 with sigma of 0.02
 O03I-C03S
 1.2 with sigma of 0.02
 N001-C0BA = N001-C006 = N001-C004 = N03H-C03S = N03H-C03O = N03H-C03Q
 1.45 with sigma of 0.02
 N2-C92A = N2-C92 = N2-C94A = N2-C94 = N2-C93A = N2-C93
 1.45 with sigma of 0.02
 C42A-C44A
 2.54 with sigma of 0.04
 C44A-C43
 2.54 with sigma of 0.04
 C43-C42
 2.54 with sigma of 0.04
 C42A-C44A
 2.54 with sigma of 0.04
 C44A-C43A
 2.54 with sigma of 0.04
 C43A-C42A
 2.54 with sigma of 0.04
 C42A-C44
 2.54 with sigma of 0.04
 C44-C43
 2.54 with sigma of 0.04
 C43-C42
 2.54 with sigma of 0.04
 C92-C93 \\sim C93-C94 \\sim C94-C92 \\sim C92A-C93A \\sim C93A-C94A \\sim
C94A-C92A
 with sigma of 0.02
 C89-C90 \\sim C90-C91 \\sim C91-C89
 with sigma of 0.02
 N4-O12 \\sim N3-O11 \\sim N001-O003
 with sigma of 0.02
 C0BA-C004 \\sim C004-C006 \\sim C006-C0BA
 with sigma of 0.02
 C92-C93 \\sim C93-C94 \\sim C94-C92 \\sim C92A-C93A \\sim C93A-C94A \\sim
C94A-C92A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C42) = Uanis(C44) = Uanis(C43)
Uanis(C92) = Uanis(C92A) = Uanis(N2) = Uanis(C93) = Uanis(C93A) = Uanis(C94) =
Uanis(C94A)
Uanis(C006) = Uanis(N001) = Uanis(C004) = Uanis(C0BA) = Uanis(O003)
Uanis(N03H) = Uanis(C03S) = Uanis(O03I) = Uanis(C03O) = Uanis(C03Q)
Uanis(C105) = Uanis(O17)
Uanis(C42A) = Uanis(C42) = Uanis(C44A) = Uanis(C44) = Uanis(C43A) = Uanis(C43)
Uanis(O9) = Uanis(C89) = Uanis(N13) = Uanis(C91) = Uanis(C102) = Uanis(N1) =
Uanis(C101) = Uanis(C90) = Uanis(O03D) = Uanis(C103)
4. Others
 Fixed Sof: N1(0.8) C92(0.85) H92(0.85) C42(0.6) H42A(0.6) H42B(0.6) H42C(0.6)
 C44(0.6) H44A(0.6) H44B(0.6) H44C(0.6) C93(0.85) H93A(0.85) H93B(0.85)
 H93C(0.85) O03D(0.8) C94(0.85) H94A(0.85) H94B(0.85) H94C(0.85) C43(0.6)
 H43A(0.6) H43B(0.6) H43C(0.6) C102(0.8) H10J(0.8) H10K(0.8) H10L(0.8)
 C101(0.8) H101(0.8) O9(0.2) C92A(0.15) H92A(0.15) C93A(0.15) H93D(0.15)
 H93E(0.15) H93F(0.15) C94A(0.15) H94D(0.15) H94E(0.15) H94F(0.15) C103(0.8)
 H10M(0.8) H10N(0.8) H10O(0.8) C89(0.2) H89(0.2) N13(0.2) C90(0.2) H90A(0.2)
 H90B(0.2) H90C(0.2) C91(0.2) H91A(0.2) H91B(0.2) H91C(0.2) C42A(0.4) H42D(0.4)
 H42E(0.4) H42F(0.4) C43A(0.4) H43D(0.4) H43E(0.4) H43F(0.4) C44A(0.4)
 H44D(0.4) H44E(0.4) H44F(0.4)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C21(H21A,H21B), C52(H52A,H52B), C7(H7A,H7B), C59(H59A,H59B),
 C14(H14A,H14B)
5.c Me refined with riding coordinates:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C97(H97A,H97B,H97C), C93(H93A,H93B,
 H93C), C96(H96A,H96B,H96C), C104(H10D,H10E,H10F), C94(H94A,H94B,H94C),
 C43(H43A,H43B,H43C), C102(H10J,H10K,H10L), C105(H10G,H10H,H10I), C03O(H03A,
 H03B,H03C), C03Q(H03D,H03E,H03F), C004(H00A,H00B,H00C), C006(H00D,H00E,H00F),
 C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F), C103(H10M,H10N,H10O), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F)
5.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C70(H70), C68(H68), C2(H2), C61(H61), C63(H63), C49(H49), C4(H4),
 C23(H23), C18(H18), C25(H25), C54(H54), C16(H16), C56(H56), C9(H9), C11(H11),
 C98(H98), C95(H95), C92(H92), C101(H101), C03S(H03S), C92A(H92A), C89(H89),
 C0BA(H0BA)
5.e Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C88(H88A,H88B,
 H88C), C79(H79A,H79B,H79C), C34(H34A,H34B,H34C), C78(H78A,H78B,H78C), C40(H40A,
 H40B,H40C), C38(H38A,H38B,H38C), C75(H75A,H75B,H75C), C32(H32A,H32B,H32C),
 C87(H87A,H87B,H87C), C82(H82A,H82B,H82C), C100(H10A,H10B,H10C), C74(H74A,H74B,
 H74C), C99(H99A,H99B,H99C), C76(H76A,H76B,H76C), C30(H30A,H30B,H30C), C80(H80A,
 H80B,H80C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
;
_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
Mn1 Mn 0.67943(8) 0.68201(6) 0.61873(5) 0.0279(3) Uani 1 1 d . . . . .
Mn2 Mn 0.91758(7) 0.42319(6) 0.63068(5) 0.0285(3) Uani 1 1 d . . . . .
Mn5 Mn 0.93920(8) 0.46375(6) 0.47844(5) 0.0366(3) Uani 1 1 d . . . . .
Mn4' Mn 1.10322(8) 0.37950(6) 0.36988(6) 0.0350(3) Uani 1 1 d . . . . .
Mn3 Mn 0.73504(10) 0.52622(6) 0.56550(6) 0.0417(4) Uani 1 1 d . . . . .
O5 O 0.9028(3) 0.4945(3) 0.6809(2) 0.0255(11) Uani 1 1 d . . . . .
O4 O 0.7463(3) 0.6465(2) 0.6888(2) 0.0257(11) Uani 1 1 d . . . . .
O14 O 0.9314(3) 0.5188(3) 0.5394(2) 0.0286(11) Uani 1 1 d . . . . .
O1 O 0.6311(3) 0.5782(2) 0.6465(2) 0.0242(11) Uani 1 1 d . . . . .
O8 O 0.7852(3) 0.4315(2) 0.6394(2) 0.0246(11) Uani 1 1 d . . . . .
O13 O 0.7960(3) 0.6264(3) 0.5719(2) 0.0295(11) Uani 1 1 d . . . . .
O3 O 0.7244(3) 0.7863(3) 0.5908(2) 0.0301(12) Uani 1 1 d . . . . .
O7 O 0.9305(3) 0.3598(3) 0.5749(2) 0.0294(12) Uani 1 1 d . . . . .
O6 O 1.0502(3) 0.4236(3) 0.6149(2) 0.0305(12) Uani 1 1 d . . . . .
O2 O 0.6139(3) 0.7175(3) 0.5494(2) 0.0293(11) Uani 1 1 d . . . . .
O17 O 0.9685(4) 0.3925(3) 0.4280(3) 0.0542(13) Uani 1 1 d D . . . .
O18 O 1.0965(4) 0.2473(3) 0.4297(3) 0.0458(14) Uani 1 1 d . . . . .
O16 O 0.8061(4) 0.4768(3) 0.4902(2) 0.0404(13) Uani 1 1 d D . . . .
O15 O 0.6874(4) 0.6221(3) 0.4815(2) 0.0458(14) Uani 1 1 d . . . . .
O10 O 0.9118(4) 0.3163(3) 0.7227(3) 0.0456(14) Uani 1 1 d . . . . .
O11 O 0.6202(4) 0.4572(3) 0.5781(3) 0.0437(14) Uani 1 1 d D . . . .
O12 O 1.0515(4) 0.3535(3) 0.2977(3) 0.0473(14) Uani 1 1 d D . . . .
C51 C 0.8929(5) 0.4665(4) 0.7471(3) 0.0259(17) Uani 1 1 d . . . . .
N3 N 0.5142(5) 0.3650(4) 0.6245(3) 0.0495(18) Uani 1 1 d D . . . .
N2 N 0.8979(5) 0.2001(4) 0.8100(3) 0.0515(12) Uani 1 1 d D . . . .
C65 C 0.9337(5) 0.2792(4) 0.5972(3) 0.0290(17) Uani 1 1 d . . . . .
C46 C 0.8033(5) 0.4586(4) 0.7867(3) 0.0249(16) Uani 1 1 d . . . . .
C72 C 0.7357(5) 0.3772(4) 0.6913(3) 0.0236(16) Uani 1 1 d . . . . .
C28 C 0.6347(5) 0.5146(4) 0.7873(3) 0.0253(16) Uani 1 1 d . . . . .
H28 H 0.6163 0.4766 0.8325 0.030 Uiso 1 1 calc R . . . .
C47 C 0.7958(5) 0.4344(4) 0.8542(3) 0.0300(18) Uani 1 1 d . . . . .
H47 H 0.7357 0.4284 0.8815 0.036 Uiso 1 1 calc R . . . .
C70 C 0.6508(5) 0.3369(4) 0.8020(3) 0.0263(16) Uani 1 1 d . . . . .
H70 H 0.6266 0.3480 0.8416 0.032 Uiso 1 1 calc R . . . .
C71 C 0.7006(5) 0.3940(4) 0.7500(3) 0.0251(16) Uani 1 1 d . . . . .
C27 C 0.7033(5) 0.6522(4) 0.7485(3) 0.0292(17) Uani 1 1 d . . . . .
C67 C 0.7208(5) 0.3042(4) 0.6861(3) 0.0239(16) Uani 1 1 d . . . . .
C64 C 0.8525(5) 0.2390(4) 0.6198(3) 0.0310(18) Uani 1 1 d . . . . .
C19 C 0.6910(5) 0.8508(4) 0.6714(3) 0.0284(17) Uani 1 1 d . . . . .
C1 C 0.5501(5) 0.5274(4) 0.7575(3) 0.0241(16) Uani 1 1 d . . . . .
C5 C 0.4681(5) 0.5745(4) 0.6677(3) 0.0303(18) Uani 1 1 d . . . . .
C45 C 0.7219(5) 0.4722(4) 0.7544(3) 0.0249(16) Uani 1 1 d . . . . .
H45 H 0.7415 0.5085 0.7087 0.030 Uiso 1 1 calc R . . . .
N4 N 1.0534(6) 0.3252(4) 0.2067(3) 0.055(2) Uani 1 1 d D . . . .
C20 C 0.6737(5) 0.8434(4) 0.6146(3) 0.0303(18) Uani 1 1 d . . . . .
C69 C 0.6346(5) 0.2644(4) 0.7991(3) 0.0289(17) Uani 1 1 d . . . . .
C68 C 0.6717(5) 0.2498(4) 0.7400(3) 0.0308(18) Uani 1 1 d . . . . .
H68 H 0.6626 0.2001 0.7370 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7100(5) 0.7230(4) 0.7611(3) 0.0316(18) Uani 1 1 d . . . . .
C50 C 0.9712(5) 0.4481(4) 0.7744(3) 0.0296(17) Uani 1 1 d . . . . .
C6 C 0.5520(5) 0.5606(4) 0.6906(3) 0.0277(17) Uani 1 1 d . . . . .
C15 C 0.6076(5) 0.8938(4) 0.5826(3) 0.0299(18) Uani 1 1 d . . . . .
C66 C 0.7584(5) 0.2856(4) 0.6227(3) 0.0328(18) Uani 1 1 d . . . . .
H66A H 0.7636 0.3364 0.5859 0.039 Uiso 1 1 calc R . . . .
H66B H 0.7133 0.2547 0.6170 0.039 Uiso 1 1 calc R . . . .
C53 C 1.1005(5) 0.3732(4) 0.7163(4) 0.0328(18) Uani 1 1 d . . . . .
C60 C 1.0203(5) 0.2364(4) 0.5995(4) 0.0366(19) Uani 1 1 d . . . . .
C13 C 0.5248(5) 0.7502(4) 0.5542(3) 0.0294(17) Uani 1 1 d . . . . .
C21 C 0.7579(5) 0.7935(4) 0.7089(4) 0.0335(18) Uani 1 1 d . . . . .
H21A H 0.7868 0.8217 0.7296 0.040 Uiso 1 1 calc R . . . .
H21B H 0.8078 0.7741 0.6785 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4651(5) 0.5081(4) 0.8000(4) 0.0323(18) Uani 1 1 d . . . . .
H2 H 0.4641 0.4852 0.8454 0.039 Uiso 1 1 calc R . . . .
C58 C 1.0915(5) 0.3643(4) 0.6580(4) 0.0334(19) Uani 1 1 d . . . . .
C52 C 1.0670(5) 0.4510(4) 0.7304(4) 0.0335(18) Uani 1 1 d . . . . .
H52A H 1.1117 0.4633 0.7513 0.040 Uiso 1 1 calc R . . . .
H52B H 1.0657 0.4947 0.6886 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4511(5) 0.7013(4) 0.5736(3) 0.0315(18) Uani 1 1 d . . . . .
C3 C 0.3813(5) 0.5205(4) 0.7796(4) 0.0344(19) Uani 1 1 d . . . . .
C57 C 1.1210(5) 0.2917(4) 0.6454(4) 0.0366(19) Uani 1 1 d . . . . .
C26 C 0.6531(5) 0.5904(4) 0.7965(3) 0.0269(17) Uani 1 1 d . . . . .
C7 C 0.4671(5) 0.6114(4) 0.5954(3) 0.0296(17) Uani 1 1 d . . . . .
H7A H 0.5271 0.5967 0.5699 0.036 Uiso 1 1 calc R . . . .
H7B H 0.4176 0.5887 0.5860 0.036 Uiso 1 1 calc R . . . .
C61 C 1.0220(6) 0.1526(4) 0.6202(4) 0.039(2) Uani 1 1 d . . . . .
H61 H 1.0805 0.1231 0.6199 0.047 Uiso 1 1 calc R . . . .
C63 C 0.8590(5) 0.1564(4) 0.6401(4) 0.0355(19) Uani 1 1 d . . . . .
H63 H 0.8037 0.1291 0.6540 0.043 Uiso 1 1 calc R . . . .
C59 C 1.1055(5) 0.2799(4) 0.5849(4) 0.0329(18) Uani 1 1 d . . . . .
H59A H 1.0994 0.3325 0.5512 0.039 Uiso 1 1 calc R . . . .
H59B H 1.1600 0.2492 0.5674 0.039 Uiso 1 1 calc R . . . .
C12 C 0.5081(5) 0.8330(4) 0.5379(3) 0.0340(19) Uani 1 1 d . . . . .
C49 C 0.9588(5) 0.4252(4) 0.8417(4) 0.0341(18) Uani 1 1 d . . . . .
H49 H 1.0123 0.4133 0.8602 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3856(5) 0.5536(4) 0.7127(4) 0.0351(19) Uani 1 1 d . . . . .
H4 H 0.3298 0.5623 0.6972 0.042 Uiso 1 1 calc R . . . .
C48 C 0.8720(5) 0.4186(4) 0.8833(4) 0.0343(18) Uani 1 1 d . . . . .
C23 C 0.6667(6) 0.7297(4) 0.8214(4) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.6709 0.7775 0.8294 0.047 Uiso 1 1 calc R . . . .
C14 C 0.5874(5) 0.8850(4) 0.5225(3) 0.0339(18) Uani 1 1 d . . . . .
H14A H 0.5722 0.9385 0.4926 0.041 Uiso 1 1 calc R . . . .
H14B H 0.6438 0.8617 0.4995 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6401(5) 0.9107(4) 0.6944(4) 0.0362(19) Uani 1 1 d . . . . .
H18 H 0.6517 0.9167 0.7323 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6125(5) 0.6005(4) 0.8571(3) 0.0337(19) Uani 1 1 d . . . . .
H25 H 0.5803 0.5579 0.8903 0.040 Uiso 1 1 calc R . . . .
C54 C 1.1359(5) 0.3091(5) 0.7615(4) 0.038(2) Uani 1 1 d . . . . .
H54 H 1.1421 0.3152 0.8007 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5579(6) 0.9512(4) 0.6085(4) 0.0355(19) Uani 1 1 d . . . . .
H16 H 0.5115 0.9846 0.5873 0.043 Uiso 1 1 calc R . . . .
C56 C 1.1562(5) 0.2288(4) 0.6936(4) 0.039(2) Uani 1 1 d . . . . .
H56 H 1.1761 0.1798 0.6856 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3623(6) 0.7364(5) 0.5731(4) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.3123 0.7032 0.5856 0.049 Uiso 1 1 calc R . . . .
C85 C 0.5767(6) 0.2050(4) 0.8583(4) 0.037(2) Uani 1 1 d . . . . .
C62 C 0.9444(6) 0.1117(4) 0.6406(4) 0.041(2) Uani 1 1 d . . . . .
C17 C 0.5723(5) 0.9624(4) 0.6635(4) 0.0376(19) Uani 1 1 d . . . . .
C55 C 1.1633(5) 0.2346(4) 0.7520(4) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.4179(6) 0.8655(4) 0.5384(4) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.4067 0.9218 0.5271 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2903(5) 0.4928(5) 0.8273(4) 0.044(2) Uani 1 1 d . . . . .
C98 C 1.0820(6) 0.3629(5) 0.2403(5) 0.047(2) Uani 1 1 d . . . . .
H98 H 1.1290 0.3992 0.2177 0.057 Uiso 1 1 calc R . . . .
C24 C 0.6170(6) 0.6693(4) 0.8709(4) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.5210(6) 1.0290(5) 0.6902(4) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.3433(6) 0.8193(5) 0.5548(4) 0.041(2) Uani 1 1 d . . . . .
C95 C 0.5653(7) 0.4205(6) 0.6248(5) 0.053(2) Uani 1 1 d . . . . .
H95 H 0.5578 0.4315 0.6643 0.063 Uiso 1 1 calc R . . . .
C86 C 0.6215(7) 0.1822(5) 0.9167(4) 0.057(3) Uani 1 1 d . . . . .
H86A H 0.6847 0.1591 0.9059 0.086 Uiso 1 1 calc GR . . . .
H86B H 0.5852 0.1430 0.9538 0.086 Uiso 1 1 calc GR . . . .
H86C H 0.6237 0.2298 0.9281 0.086 Uiso 1 1 calc GR . . . .
N1 N 0.3731(8) 0.7712(8) 0.7575(6) 0.0811(17) Uani 0.8 1 d D . P A 2
C73 C 0.8641(6) 0.3918(5) 0.9577(4) 0.045(2) Uani 1 1 d . . . . .
C77 C 1.2002(6) 0.1649(5) 0.8061(4) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.2715(6) 0.4158(5) 0.8216(5) 0.054(2) Uani 1 1 d . . . . .
H31A H 0.2630 0.4252 0.7775 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.2152 0.3953 0.8534 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.3241 0.3768 0.8304 0.080 Uiso 1 1 calc GR . . . .
C39 C 0.4458(7) 1.0736(5) 0.6534(4) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.4738 1.0984 0.6073 0.084 Uiso 1 1 calc GR . . . .
H39B H 0.4138 1.1149 0.6718 0.084 Uiso 1 1 calc GR . . . .
H39C H 0.4012 1.0362 0.6574 0.084 Uiso 1 1 calc GR . . . .
C88 C 0.4795(6) 0.2461(5) 0.8747(4) 0.055(2) Uani 1 1 d . . . . .
H88A H 0.4855 0.2934 0.8854 0.082 Uiso 1 1 calc GR . . . .
H88B H 0.4412 0.2089 0.9122 0.082 Uiso 1 1 calc GR . . . .
H88C H 0.4501 0.2620 0.8370 0.082 Uiso 1 1 calc GR . . . .
C79 C 1.2082(7) 0.0870(5) 0.7922(5) 0.060(3) Uani 1 1 d . . . . .
H79A H 1.1483 0.0778 0.7862 0.090 Uiso 1 1 calc GR . . . .
H79B H 1.2261 0.0430 0.8289 0.090 Uiso 1 1 calc GR . . . .
H79C H 1.2554 0.0898 0.7525 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.5717(6) 0.6811(4) 0.9356(4) 0.069(2) Uani 1 1 d D . . . .
C34 C 0.1781(6) 0.8194(6) 0.6150(5) 0.063(3) Uani 1 1 d . . . . .
H34A H 0.1770 0.7619 0.6242 0.095 Uiso 1 1 calc GR . . . .
H34B H 0.1156 0.8448 0.6128 0.095 Uiso 1 1 calc GR . . . .
H34C H 0.1994 0.8286 0.6498 0.095 Uiso 1 1 calc GR . . . .
C81 C 0.9494(6) 0.0199(5) 0.6621(5) 0.055(2) Uani 1 1 d . . . . .
C78 C 1.2939(6) 0.1818(5) 0.8102(5) 0.060(3) Uani 1 1 d . . . . .
H78A H 1.3356 0.1919 0.7673 0.090 Uiso 1 1 calc GR . . . .
H78B H 1.3193 0.1358 0.8419 0.090 Uiso 1 1 calc GR . . . .
H78C H 1.2878 0.2289 0.8239 0.090 Uiso 1 1 calc GR . . . .
C40 C 0.5904(7) 1.0876(5) 0.6826(5) 0.058(3) Uani 1 1 d . . . . .
H40A H 0.6392 1.0594 0.7064 0.087 Uiso 1 1 calc GR . . . .
H40B H 0.5586 1.1296 0.7002 0.087 Uiso 1 1 calc GR . . . .
H40C H 0.6182 1.1114 0.6363 0.087 Uiso 1 1 calc GR . . . .
C33 C 0.2432(6) 0.8545(5) 0.5507(5) 0.056(2) Uani 1 1 d . . . . .
C92 C 0.9168(7) 0.2435(6) 0.7442(4) 0.0515(12) Uani 0.85 1 d D . P B 1
H92 H 0.9348 0.2150 0.7139 0.062 Uiso 0.85 1 calc R . P B 1
C38 C 0.4769(7) 0.9931(6) 0.7625(4) 0.062(3) Uani 1 1 d . . . . .
H38A H 0.4333 0.9542 0.7678 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.4436 1.0356 0.7790 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.5254 0.9665 0.7869 0.093 Uiso 1 1 calc GR . . . .
C75 C 0.9208(9) 0.3125(6) 0.9801(5) 0.078(3) Uani 1 1 d . . . . .
H75A H 0.8972 0.2718 0.9691 0.117 Uiso 1 1 calc GR . . . .
H75B H 0.9155 0.2958 1.0274 0.117 Uiso 1 1 calc GR . . . .
H75C H 0.9860 0.3191 0.9581 0.117 Uiso 1 1 calc GR . . . .
C32 C 0.2097(6) 0.5554(6) 0.8097(5) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.2218 0.6058 0.8131 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.1517 0.5363 0.8398 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.2046 0.5637 0.7649 0.094 Uiso 1 1 calc GR . . . .
C87 C 0.5624(8) 0.1306(5) 0.8459(5) 0.069(3) Uani 1 1 d . . . . .
H87A H 0.5332 0.1454 0.8082 0.104 Uiso 1 1 calc GR . . . .
H87B H 0.5223 0.0965 0.8844 0.104 Uiso 1 1 calc GR . . . .
H87C H 0.6225 0.1016 0.8370 0.104 Uiso 1 1 calc GR . . . .
C42 C 0.5284(17) 0.6053(10) 0.9853(12) 0.069(2) Uani 0.6 1 d D . P C 1
H42A H 0.4998 0.6149 1.0265 0.103 Uiso 0.6 1 calc R . P C 1
H42B H 0.4811 0.5908 0.9684 0.103 Uiso 0.6 1 calc R . P C 1
H42C H 0.5768 0.5617 0.9927 0.103 Uiso 0.6 1 calc R . P C 1
C82 C 1.0356(8) -0.0178(5) 0.6892(5) 0.069(3) Uani 1 1 d . . . . .
H82A H 1.0909 0.0033 0.6565 0.103 Uiso 1 1 calc GR . . . .
H82B H 1.0382 -0.0758 0.6996 0.103 Uiso 1 1 calc GR . . . .
H82C H 1.0332 -0.0052 0.7288 0.103 Uiso 1 1 calc GR . . . .
C100 C 0.9854(8) 0.2673(6) 0.2376(5) 0.080(3) Uani 1 1 d . . . . .
H10A H 1.0155 0.2138 0.2420 0.120 Uiso 1 1 calc GR . . . .
H10B H 0.9386 0.2780 0.2110 0.120 Uiso 1 1 calc GR . . . .
H10C H 0.9554 0.2704 0.2809 0.120 Uiso 1 1 calc GR . . . .
C74 C 0.9031(8) 0.4527(6) 0.9758(4) 0.067(3) Uani 1 1 d . . . . .
H74A H 0.9680 0.4593 0.9531 0.101 Uiso 1 1 calc GR . . . .
H74B H 0.8992 0.4342 1.0230 0.101 Uiso 1 1 calc GR . . . .
H74C H 0.8671 0.5040 0.9630 0.101 Uiso 1 1 calc GR . . . .
C99 C 1.0982(8) 0.3351(6) 0.1395(5) 0.077(3) Uani 1 1 d . . . . .
H99A H 1.1450 0.3744 0.1248 0.115 Uiso 1 1 calc GR . . . .
H99B H 1.0519 0.3537 0.1122 0.115 Uiso 1 1 calc GR . . . .
H99C H 1.1283 0.2839 0.1361 0.115 Uiso 1 1 calc GR . . . .
C76 C 0.7639(7) 0.3802(7) 0.9949(4) 0.066(3) Uani 1 1 d . . . . .
H76A H 0.7266 0.4307 0.9823 0.099 Uiso 1 1 calc GR . . . .
H76B H 0.7619 0.3626 1.0419 0.099 Uiso 1 1 calc GR . . . .
H76C H 0.7390 0.3397 0.9846 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.2954(7) 0.4800(7) 0.8966(4) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.3440 0.4383 0.9095 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.2356 0.4636 0.9255 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.3098 0.5297 0.9000 0.111 Uiso 1 1 calc GR . . . .
C80 C 1.1319(7) 0.1547(6) 0.8722(5) 0.075(3) Uani 1 1 d . . . . .
H80A H 1.1260 0.2038 0.8830 0.112 Uiso 1 1 calc GR . . . .
H80B H 1.1553 0.1103 0.9063 0.112 Uiso 1 1 calc GR . . . .
H80C H 1.0711 0.1434 0.8692 0.112 Uiso 1 1 calc GR . . . .
C44 C 0.6382(11) 0.7074(9) 0.9659(8) 0.069(2) Uani 0.6 1 d D . P C 1
H44A H 0.6048 0.7140 1.0075 0.103 Uiso 0.6 1 calc R . P C 1
H44B H 0.6897 0.6668 0.9734 0.103 Uiso 0.6 1 calc R . P C 1
H44C H 0.6625 0.7582 0.9361 0.103 Uiso 0.6 1 calc R . P C 1
C97 C 0.4473(8) 0.3290(8) 0.6827(5) 0.086(4) Uani 1 1 d . . . . .
H97A H 0.4154 0.2899 0.6754 0.130 Uiso 1 1 calc R . . . .
H97B H 0.4791 0.3022 0.7189 0.130 Uiso 1 1 calc R . . . .
H97C H 0.4020 0.3703 0.6933 0.130 Uiso 1 1 calc R . . . .
C93 C 0.8722(7) 0.2380(6) 0.8586(4) 0.0515(12) Uani 0.85 1 d D . P B 1
H93A H 0.8617 0.1974 0.9019 0.077 Uiso 0.85 1 calc R . P B 1
H93B H 0.9220 0.2705 0.8546 0.077 Uiso 0.85 1 calc R . P B 1
H93C H 0.8151 0.2721 0.8526 0.077 Uiso 0.85 1 calc R . P B 1
C35 C 0.2150(7) 0.8359(7) 0.4972(5) 0.080(3) Uani 1 1 d . . . . .
H35A H 0.2510 0.8661 0.4547 0.120 Uiso 1 1 calc GR . . . .
H35B H 0.1487 0.8508 0.4985 0.120 Uiso 1 1 calc GR . . . .
H35C H 0.2269 0.7787 0.5037 0.120 Uiso 1 1 calc GR . . . .
C96 C 0.5258(8) 0.3387(8) 0.5689(5) 0.081(3) Uani 1 1 d . . . . .
H96A H 0.4820 0.2982 0.5788 0.121 Uiso 1 1 calc R . . . .
H96B H 0.5139 0.3843 0.5312 0.121 Uiso 1 1 calc R . . . .
H96C H 0.5893 0.3159 0.5590 0.121 Uiso 1 1 calc R . . . .
C36 C 0.2367(7) 0.9450(6) 0.5350(6) 0.089(4) Uani 1 1 d . . . . .
H36A H 0.2601 0.9578 0.5673 0.133 Uiso 1 1 calc GR . . . .
H36B H 0.1719 0.9656 0.5362 0.133 Uiso 1 1 calc GR . . . .
H36C H 0.2740 0.9697 0.4914 0.133 Uiso 1 1 calc GR . . . .
O03D O 0.2364(7) 0.7397(5) 0.8349(4) 0.0811(17) Uani 0.8 1 d D . P A 2
C104 C 0.7606(8) 0.4696(8) 0.4474(6) 0.094(4) Uani 1 1 d D . . . .
H10D H 0.6937 0.4785 0.4627 0.141 Uiso 1 1 calc R . . . .
H10E H 0.7808 0.5092 0.4046 0.141 Uiso 1 1 calc R . . . .
H10F H 0.7743 0.4160 0.4440 0.141 Uiso 1 1 calc R . . . .
C94 C 0.8977(7) 0.1140(5) 0.8293(5) 0.0515(12) Uani 0.85 1 d D . P B 1
H94A H 0.8833 0.0914 0.8770 0.077 Uiso 0.85 1 calc R . P B 1
H94B H 0.8508 0.1002 0.8117 0.077 Uiso 0.85 1 calc R . P B 1
H94C H 0.9590 0.0921 0.8123 0.077 Uiso 0.85 1 calc R . P B 1
C43 C 0.4926(11) 0.7472(8) 0.9206(8) 0.069(2) Uani 0.6 1 d D . P C 1
H43A H 0.4601 0.7579 0.9608 0.103 Uiso 0.6 1 calc R . P C 1
H43B H 0.5190 0.7961 0.8885 0.103 Uiso 0.6 1 calc R . P C 1
H43C H 0.4488 0.7295 0.9029 0.103 Uiso 0.6 1 calc R . P C 1
N03H N 0.8589(11) 0.1024(7) 1.0782(6) 0.147(3) Uani 1 1 d D . . . .
O03I O 0.8717(9) 0.0503(6) 0.9933(5) 0.147(3) Uani 1 1 d D . . . .
C83 C 0.9497(11) -0.0045(6) 0.6045(7) 0.114(6) Uani 1 1 d . . . . .
H83A H 0.8910 0.0147 0.5901 0.170 Uiso 1 1 calc GR . . . .
H83B H 0.9569 -0.0628 0.6169 0.170 Uiso 1 1 calc GR . . . .
H83C H 1.0013 0.0186 0.5690 0.170 Uiso 1 1 calc GR . . . .
C84 C 0.8652(9) -0.0149(6) 0.7168(8) 0.132(7) Uani 1 1 d . . . . .
H84A H 0.8490 0.0163 0.7467 0.198 Uiso 1 1 calc GR . . . .
H84B H 0.8812 -0.0705 0.7409 0.198 Uiso 1 1 calc GR . . . .
H84C H 0.8122 -0.0123 0.6974 0.198 Uiso 1 1 calc GR . . . .
C102 C 0.3343(10) 0.8472(8) 0.7232(7) 0.0811(17) Uani 0.8 1 d D . P A 2
H10J H 0.3809 0.8745 0.6854 0.122 Uiso 0.8 1 calc R . P A 2
H10K H 0.2804 0.8400 0.7085 0.122 Uiso 0.8 1 calc R . P A 2
H10L H 0.3148 0.8793 0.7523 0.122 Uiso 0.8 1 calc R . P A 2
C101 C 0.3198(10) 0.7230(8) 0.8121(7) 0.0811(17) Uani 0.8 1 d D . P A 2
H101 H 0.3477 0.6732 0.8345 0.097 Uiso 0.8 1 calc R . P A 2
C105 C 0.9142(6) 0.3445(5) 0.4255(4) 0.0542(13) Uani 1 1 d D . . . .
H10G H 0.9473 0.3154 0.3959 0.081 Uiso 1 1 calc R . . . .
H10H H 0.8941 0.3066 0.4692 0.081 Uiso 1 1 calc R . . . .
H10I H 0.8598 0.3751 0.4095 0.081 Uiso 1 1 calc R . . . .
C03O C 0.7614(13) 0.1283(9) 1.0741(8) 0.147(3) Uani 1 1 d D . . . .
H03A H 0.7342 0.1566 1.1054 0.221 Uiso 1 1 calc R . . . .
H03B H 0.7585 0.1639 1.0299 0.221 Uiso 1 1 calc R . . . .
H03C H 0.7266 0.0815 1.0844 0.221 Uiso 1 1 calc R . . . .
C03Q C 0.9020(13) 0.1146(9) 1.1256(7) 0.147(3) Uani 1 1 d D . . . .
H03D H 0.8578 0.1445 1.1506 0.221 Uiso 1 1 calc R . . . .
H03E H 0.9201 0.0628 1.1553 0.221 Uiso 1 1 calc R . . . .
H03F H 0.9571 0.1447 1.1028 0.221 Uiso 1 1 calc R . . . .
C03S C 0.9123(14) 0.0603(9) 1.0375(7) 0.147(3) Uani 1 1 d D . . . .
H03S H 0.9741 0.0399 1.0410 0.177 Uiso 1 1 calc R . . . .
N001 N 0.7127(17) -0.0768(12) 0.9436(9) 0.300(9) Uani 1 1 d D . . . .
O9 O 0.549(3) 0.724(2) 0.6855(16) 0.0811(17) Uani 0.2 1 d D . P D 1
O003 O 0.7013(19) -0.0916(10) 0.8492(8) 0.300(9) Uani 1 1 d D . . . .
C004 C 0.679(2) -0.0471(13) 0.9970(10) 0.300(9) Uani 1 1 d D . . . .
H00A H 0.7278 -0.0551 1.0214 0.449 Uiso 1 1 calc R . . . .
H00B H 0.6608 0.0099 0.9803 0.449 Uiso 1 1 calc R . . . .
H00C H 0.6251 -0.0757 1.0258 0.449 Uiso 1 1 calc R . . . .
C006 C 0.8069(17) -0.1111(15) 0.9325(12) 0.300(9) Uani 1 1 d D . . . .
H00D H 0.8376 -0.1100 0.9662 0.449 Uiso 1 1 calc R . . . .
H00E H 0.8063 -0.1664 0.9343 0.449 Uiso 1 1 calc R . . . .
H00F H 0.8408 -0.0801 0.8895 0.449 Uiso 1 1 calc R . . . .
C92A C 0.894(4) 0.2828(11) 0.7801(18) 0.0515(12) Uani 0.15 1 d D . P B 2
H92A H 0.8767 0.3148 0.8077 0.062 Uiso 0.15 1 calc R . P B 2
C93A C 0.880(4) 0.167(2) 0.8812(9) 0.0515(12) Uani 0.15 1 d D . P B 2
H93D H 0.8846 0.1085 0.8945 0.077 Uiso 0.15 1 calc R . P B 2
H93E H 0.9248 0.1846 0.8975 0.077 Uiso 0.15 1 calc R . P B 2
H93F H 0.8169 0.1851 0.8992 0.077 Uiso 0.15 1 calc R . P B 2
C94A C 0.924(4) 0.145(2) 0.7744(18) 0.0515(12) Uani 0.15 1 d D . P B 2
H94D H 0.9218 0.0903 0.8050 0.077 Uiso 0.15 1 calc R . P B 2
H94E H 0.8814 0.1533 0.7453 0.077 Uiso 0.15 1 calc R . P B 2
H94F H 0.9874 0.1536 0.7485 0.077 Uiso 0.15 1 calc R . P B 2
C103 C 0.4639(10) 0.7488(9) 0.7337(8) 0.0811(17) Uani 0.8 1 d D . P A 2
H10M H 0.4899 0.7915 0.6944 0.122 Uiso 0.8 1 calc R . P A 2
H10N H 0.5006 0.7389 0.7669 0.122 Uiso 0.8 1 calc R . P A 2
H10O H 0.4657 0.7000 0.7230 0.122 Uiso 0.8 1 calc R . P A 2
C89 C 0.495(3) 0.722(3) 0.735(2) 0.0811(17) Uani 0.2 1 d D . P D 1
H89 H 0.5188 0.6878 0.7720 0.097 Uiso 0.2 1 calc R . P D 1
N13 N 0.405(3) 0.758(3) 0.7546(16) 0.0811(17) Uani 0.2 1 d D . P D 1
C90 C 0.364(3) 0.739(3) 0.8234(16) 0.0811(17) Uani 0.2 1 d D . P D 1
H90A H 0.4107 0.7113 0.8489 0.122 Uiso 0.2 1 calc R . P D 1
H90B H 0.3401 0.7885 0.8330 0.122 Uiso 0.2 1 calc R . P D 1
H90C H 0.3124 0.7048 0.8349 0.122 Uiso 0.2 1 calc R . P D 1
C91 C 0.349(3) 0.799(3) 0.707(2) 0.0811(17) Uani 0.2 1 d D . P D 1
H91A H 0.2900 0.8197 0.7277 0.122 Uiso 0.2 1 calc R . P D 1
H91B H 0.3824 0.8435 0.6730 0.122 Uiso 0.2 1 calc R . P D 1
H91C H 0.3374 0.7620 0.6864 0.122 Uiso 0.2 1 calc R . P D 1
C0BA C 0.654(2) -0.0718(14) 0.9012(12) 0.300(9) Uani 1 1 d D . . . .
H0BA H 0.5897 -0.0563 0.9087 0.359 Uiso 1 1 calc R . . . .
C42A C 0.515(2) 0.6123(15) 0.9852(18) 0.069(2) Uani 0.4 1 d D . P C 2
H42D H 0.4884 0.6250 1.0254 0.103 Uiso 0.4 1 calc R . P C 2
H42E H 0.4651 0.6047 0.9669 0.103 Uiso 0.4 1 calc R . P C 2
H42F H 0.5556 0.5632 0.9950 0.103 Uiso 0.4 1 calc R . P C 2
C43A C 0.5133(17) 0.7599(10) 0.9316(12) 0.069(2) Uani 0.4 1 d D . P C 2
H43D H 0.4871 0.7619 0.9757 0.103 Uiso 0.4 1 calc R . P C 2
H43E H 0.5526 0.8046 0.9071 0.103 Uiso 0.4 1 calc R . P C 2
H43F H 0.4630 0.7637 0.9094 0.103 Uiso 0.4 1 calc R . P C 2
C44A C 0.6581(13) 0.6841(13) 0.9624(12) 0.069(2) Uani 0.4 1 d D . P C 2
H44D H 0.6374 0.6917 1.0051 0.103 Uiso 0.4 1 calc R . P C 2
H44E H 0.6965 0.6339 0.9669 0.103 Uiso 0.4 1 calc R . P C 2
H44F H 0.6945 0.7286 0.9321 0.103 Uiso 0.4 1 calc R . P C 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
Mn1 O4 1.934(5) . ?
Mn1 O1 1.935(4) . ?
Mn1 O13 2.107(5) . ?
Mn1 O3 1.920(4) . ?
Mn1 O2 1.907(5) . ?
Mn1 O9 2.35(3) . ?
Mn2 O5 1.936(4) . ?
Mn2 O14 2.146(4) . ?
Mn2 O8 1.923(5) . ?
Mn2 O7 1.923(5) . ?
Mn2 O6 1.923(5) . ?
Mn2 O10 2.263(5) . ?
Mn5 Mn2 3.1452(15) 2_766 ?
Mn5 O14 1.921(5) 2_766 ?
Mn5 O14 1.920(5) . ?
Mn5 O7 2.296(5) . ?
Mn5 O6 2.335(5) 2_766 ?
Mn5 O17 1.925(6) . ?
Mn5 O16 1.926(6) . ?
Mn4' O5 2.145(4) 2_766 ?
Mn4' O4 2.377(5) 2_766 ?
Mn4' O13 2.187(5) 2_766 ?
Mn4' O17 2.138(6) . ?
Mn4' O18 2.282(5) . ?
Mn4' O12 2.161(6) . ?
Mn3 O1 2.436(4) . ?
Mn3 O8 2.109(4) . ?
Mn3 O13 2.192(5) . ?
Mn3 O16 2.154(5) . ?
Mn3 O15 2.241(5) . ?
Mn3 O11 2.166(6) . ?
O5 Mn4' 2.145(4) 2_766 ?
O5 C51 1.366(8) . ?
O4 Mn4' 2.377(5) 2_766 ?
O4 C27 1.364(8) . ?
O14 Mn5 1.921(5) 2_766 ?
O1 C6 1.337(8) . ?
O8 C72 1.358(8) . ?
O13 Mn4' 2.187(5) 2_766 ?
O3 C20 1.364(8) . ?
O7 C65 1.353(8) . ?
O6 Mn5 2.335(5) 2_766 ?
O6 C58 1.349(9) . ?
O2 C13 1.365(8) . ?
O17 C105 1.289(8) . ?
O16 C104 1.351(11) . ?
O10 C92 1.223(10) . ?
O10 C92A 1.19(3) . ?
O11 C95 1.205(11) . ?
O12 C98 1.211(10) . ?
C51 C46 1.406(10) . ?
C51 C50 1.392(10) . ?
N3 C95 1.343(11) . ?
N3 C97 1.439(12) . ?
N3 C96 1.442(11) . ?
N2 C92 1.383(10) . ?
N2 C93 1.424(10) . ?
N2 C94 1.452(10) . ?
N2 C92A 1.397(17) . ?
N2 C93A 1.462(17) . ?
N2 C94A 1.431(17) . ?
C65 C64 1.394(10) . ?
C65 C60 1.404(10) . ?
C46 C47 1.398(10) . ?
C46 C45 1.507(10) . ?
C72 C71 1.410(9) . ?
C72 C67 1.407(9) . ?
C28 H28 1.0000 . ?
C28 C1 1.521(10) . ?
C28 C45 1.563(9) . ?
C28 C26 1.517(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(10) . ?
C70 C69 1.384(9) . ?
C71 C45 1.524(9) . ?
C27 C22 1.417(10) . ?
C27 C26 1.400(10) . ?
C67 C68 1.379(10) . ?
C67 C66 1.523(9) . ?
C64 C66 1.524(10) . ?
C64 C63 1.386(10) . ?
C19 C20 1.409(10) . ?
C19 C21 1.504(10) . ?
C19 C18 1.396(10) . ?
C1 C6 1.398(10) . ?
C1 C2 1.393(10) . ?
C5 C6 1.422(10) . ?
C5 C7 1.521(10) . ?
C5 C4 1.390(10) . ?
C45 H45 1.0000 . ?
N4 C98 1.343(11) . ?
N4 C100 1.433(12) . ?
N4 C99 1.446(12) . ?
C20 C15 1.389(10) . ?
C69 C68 1.400(10) . ?
C69 C85 1.537(10) . ?
C68 H68 0.9500 . ?
C22 C21 1.516(10) . ?
C22 C23 1.383(10) . ?
C50 C52 1.519(10) . ?
C50 C49 1.387(10) . ?
C15 C14 1.514(10) . ?
C15 C16 1.388(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C53 C58 1.408(11) . ?
C53 C52 1.523(10) . ?
C53 C54 1.376(11) . ?
C60 C61 1.409(10) . ?
C60 C59 1.497(11) . ?
C13 C8 1.397(10) . ?
C13 C12 1.399(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.395(11) . ?
C58 C57 1.414(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C8 C7 1.513(10) . ?
C8 C9 1.381(11) . ?
C3 C4 1.392(11) . ?
C3 C29 1.531(11) . ?
C57 C59 1.515(11) . ?
C57 C56 1.401(11) . ?
C26 C25 1.405(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C62 1.358(11) . ?
C63 H63 0.9500 . ?
C63 C62 1.401(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C12 C14 1.513(11) . ?
C12 C11 1.384(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.391(11) . ?
C4 H4 0.9500 . ?
C48 C73 1.543(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.405(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.413(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(11) . ?
C56 H56 0.9500 . ?
C56 C55 1.377(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(11) . ?
C85 C86 1.514(12) . ?
C85 C88 1.546(12) . ?
C85 C87 1.509(11) . ?
C62 C81 1.542(11) . ?
C17 C37 1.542(10) . ?
C55 C77 1.547(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(11) . ?
C29 C31 1.502(12) . ?
C29 C32 1.543(12) . ?
C29 C30 1.507(12) . ?
C98 H98 0.9500 . ?
C24 C41 1.514(11) . ?
C37 C39 1.516(12) . ?
C37 C40 1.521(12) . ?
C37 C38 1.530(12) . ?
C10 C33 1.543(12) . ?
C95 H95 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N1 C102 1.426(14) . ?
N1 C101 1.364(14) . ?
N1 C103 1.384(14) . ?
C73 C75 1.531(13) . ?
C73 C74 1.521(12) . ?
C73 C76 1.526(12) . ?
C77 C79 1.519(12) . ?
C77 C78 1.503(12) . ?
C77 C80 1.544(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C41 C42 1.533(12) . ?
C41 C44 1.536(12) . ?
C41 C43 1.554(12) . ?
C41 C42A 1.536(13) . ?
C41 C43A 1.533(13) . ?
C41 C44A 1.564(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.507(13) . ?
C81 C82 1.522(13) . ?
C81 C83 1.497(14) . ?
C81 C84 1.551(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33 C35 1.514(14) . ?
C33 C36 1.531(13) . ?
C92 H92 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O03D C101 1.258(13) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N03H C03O 1.475(15) . ?
N03H C03Q 1.458(15) . ?
N03H C03S 1.407(15) . ?
O03I C03S 1.353(15) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C101 H101 0.9500 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C03O H03A 0.9800 . ?
C03O H03B 0.9800 . ?
C03O H03C 0.9800 . ?
C03Q H03D 0.9800 . ?
C03Q H03E 0.9800 . ?
C03Q H03F 0.9800 . ?
C03S H03S 0.9500 . ?
N001 C004 1.426(17) . ?
N001 C006 1.448(19) . ?
N001 C0BA 1.412(18) . ?
O9 C89 1.192(19) . ?
O003 C0BA 1.34(3) . ?
C004 H00A 0.9800 . ?
C004 H00B 0.9800 . ?
C004 H00C 0.9800 . ?
C006 H00D 0.9800 . ?
C006 H00E 0.9800 . ?
C006 H00F 0.9800 . ?
C92A H92A 0.9500 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C89 H89 0.9500 . ?
C89 N13 1.44(2) . ?
N13 C90 1.45(2) . ?
N13 C91 1.44(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C0BA H0BA 0.9500 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
O4 Mn1 O1 90.77(19) . . ?
O4 Mn1 O13 82.76(18) . . ?
O4 Mn1 O9 91.1(10) . . ?
O1 Mn1 O13 82.96(18) . . ?
O1 Mn1 O9 89.7(8) . . ?
O13 Mn1 O9 170.3(9) . . ?
O3 Mn1 O4 90.30(19) . . ?
O3 Mn1 O1 178.6(2) . . ?
O3 Mn1 O13 98.13(19) . . ?
O3 Mn1 O9 89.4(8) . . ?
O2 Mn1 O4 179.7(2) . . ?
O2 Mn1 O1 89.5(2) . . ?
O2 Mn1 O13 97.19(19) . . ?
O2 Mn1 O3 89.4(2) . . ?
O2 Mn1 O9 89.0(10) . . ?
O5 Mn2 O14 93.20(18) . . ?
O5 Mn2 O10 90.59(19) . . ?
O14 Mn2 O10 175.27(19) . . ?
O8 Mn2 O5 89.07(19) . . ?
O8 Mn2 O14 90.53(18) . . ?
O8 Mn2 O10 92.38(19) . . ?
O7 Mn2 O5 175.34(19) . . ?
O7 Mn2 O14 82.28(18) . . ?
O7 Mn2 O8 89.82(19) . . ?
O7 Mn2 O10 93.98(19) . . ?
O6 Mn2 O5 90.6(2) . . ?
O6 Mn2 O14 84.19(18) . . ?
O6 Mn2 O8 174.68(19) . . ?
O6 Mn2 O7 90.1(2) . . ?
O6 Mn2 O10 92.9(2) . . ?
O14 Mn5 Mn2 42.00(14) 2_766 2_766 ?
O14 Mn5 Mn2 93.68(14) . 2_766 ?
O14 Mn5 O14 82.4(2) . 2_766 ?
O14 Mn5 O7 78.45(17) . . ?
O14 Mn5 O7 99.15(18) 2_766 . ?
O14 Mn5 O6 79.23(18) 2_766 2_766 ?
O14 Mn5 O6 96.77(18) . 2_766 ?
O14 Mn5 O17 89.6(2) 2_766 . ?
O14 Mn5 O17 166.5(2) . . ?
O14 Mn5 O16 89.1(2) . . ?
O14 Mn5 O16 164.7(2) 2_766 . ?
O7 Mn5 Mn2 141.14(13) . 2_766 ?
O7 Mn5 O6 175.15(17) . 2_766 ?
O6 Mn5 Mn2 37.54(11) 2_766 2_766 ?
O17 Mn5 Mn2 87.55(18) . 2_766 ?
O17 Mn5 O7 92.2(2) . . ?
O17 Mn5 O6 92.4(2) . 2_766 ?
O17 Mn5 O16 101.0(2) . . ?
O16 Mn5 Mn2 126.62(16) . 2_766 ?
O16 Mn5 O7 91.58(19) . . ?
O16 Mn5 O6 89.17(19) . 2_766 ?
O5 Mn4' O4 95.16(16) 2_766 2_766 ?
O5 Mn4' O13 98.88(17) 2_766 2_766 ?
O5 Mn4' O18 174.67(19) 2_766 . ?
O5 Mn4' O12 93.04(19) 2_766 . ?
O13 Mn4' O4 71.59(16) 2_766 2_766 ?
O13 Mn4' O18 82.55(19) 2_766 . ?
O17 Mn4' O5 89.72(19) . 2_766 ?
O17 Mn4' O4 175.07(19) . 2_766 ?
O17 Mn4' O13 107.1(2) . 2_766 ?
O17 Mn4' O18 85.0(2) . . ?
O17 Mn4' O12 94.3(2) . . ?
O18 Mn4' O4 90.16(17) . 2_766 ?
O12 Mn4' O4 86.1(2) . 2_766 ?
O12 Mn4' O13 155.5(2) . 2_766 ?
O12 Mn4' O18 87.6(2) . . ?
O8 Mn3 O1 90.97(16) . . ?
O8 Mn3 O13 100.16(18) . . ?
O8 Mn3 O16 93.05(19) . . ?
O8 Mn3 O15 175.63(18) . . ?
O8 Mn3 O11 89.33(19) . . ?
O13 Mn3 O1 70.54(16) . . ?
O13 Mn3 O15 82.06(19) . . ?
O16 Mn3 O1 170.44(19) . . ?
O16 Mn3 O13 117.14(19) . . ?
O16 Mn3 O15 82.6(2) . . ?
O16 Mn3 O11 86.8(2) . . ?
O15 Mn3 O1 93.33(17) . . ?
O11 Mn3 O1 84.61(19) . . ?
O11 Mn3 O13 153.4(2) . . ?
O11 Mn3 O15 90.3(2) . . ?
Mn2 O5 Mn4' 118.2(2) . 2_766 ?
C51 O5 Mn2 121.6(4) . . ?
C51 O5 Mn4' 120.1(4) . 2_766 ?
Mn1 O4 Mn4' 99.68(18) . 2_766 ?
C27 O4 Mn1 119.6(4) . . ?
C27 O4 Mn4' 140.0(4) . 2_766 ?
Mn5 O14 Mn2 101.2(2) 2_766 . ?
Mn5 O14 Mn2 102.2(2) . . ?
Mn5 O14 Mn5 97.6(2) . 2_766 ?
Mn1 O1 Mn3 98.57(18) . . ?
C6 O1 Mn1 121.2(4) . . ?
C6 O1 Mn3 139.0(4) . . ?
Mn2 O8 Mn3 114.6(2) . . ?
C72 O8 Mn2 117.5(4) . . ?
C72 O8 Mn3 127.9(4) . . ?
Mn1 O13 Mn4' 100.74(19) . 2_766 ?
Mn1 O13 Mn3 101.5(2) . . ?
Mn4' O13 Mn3 127.3(2) 2_766 . ?
C20 O3 Mn1 119.7(4) . . ?
Mn2 O7 Mn5 96.93(18) . . ?
C65 O7 Mn2 123.2(4) . . ?
C65 O7 Mn5 139.9(4) . . ?
Mn2 O6 Mn5 94.75(19) . 2_766 ?
C58 O6 Mn2 115.3(4) . . ?
C58 O6 Mn5 150.0(4) . 2_766 ?
C13 O2 Mn1 124.7(4) . . ?
Mn5 O17 Mn4' 122.7(3) . . ?
C105 O17 Mn5 126.9(6) . . ?
C105 O17 Mn4' 110.3(5) . . ?
Mn5 O16 Mn3 115.6(3) . . ?
C104 O16 Mn5 122.8(6) . . ?
C104 O16 Mn3 120.6(6) . . ?
C92 O10 Mn2 144.4(6) . . ?
C92A O10 Mn2 155.1(14) . . ?
C95 O11 Mn3 134.0(6) . . ?
C98 O12 Mn4' 132.6(6) . . ?
O5 C51 C46 119.1(6) . . ?
O5 C51 C50 119.7(6) . . ?
C50 C51 C46 121.1(6) . . ?
C95 N3 C97 118.5(8) . . ?
C95 N3 C96 122.5(8) . . ?
C97 N3 C96 119.1(8) . . ?
C92 N2 C93 121.7(7) . . ?
C92 N2 C94 118.6(7) . . ?
C93 N2 C94 119.5(7) . . ?
C92A N2 C93A 119.3(14) . . ?
C92A N2 C94A 123.3(14) . . ?
C94A N2 C93A 117.3(13) . . ?
O7 C65 C64 120.9(6) . . ?
O7 C65 C60 118.8(6) . . ?
C64 C65 C60 120.3(6) . . ?
C51 C46 C45 118.4(6) . . ?
C47 C46 C51 117.5(7) . . ?
C47 C46 C45 124.0(6) . . ?
O8 C72 C71 119.6(6) . . ?
O8 C72 C67 119.7(6) . . ?
C67 C72 C71 120.7(6) . . ?
C1 C28 H28 105.0 . . ?
C1 C28 C45 115.0(5) . . ?
C45 C28 H28 105.0 . . ?
C26 C28 H28 105.0 . . ?
C26 C28 C1 111.0(5) . . ?
C26 C28 C45 114.6(6) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.2(7) . . ?
C48 C47 H47 118.4 . . ?
C71 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
C69 C70 C71 123.4(6) . . ?
C72 C71 C45 118.9(6) . . ?
C70 C71 C72 117.9(6) . . ?
C70 C71 C45 123.1(6) . . ?
O4 C27 C22 118.4(6) . . ?
O4 C27 C26 121.6(6) . . ?
C26 C27 C22 120.0(6) . . ?
C72 C67 C66 121.0(6) . . ?
C68 C67 C72 118.2(6) . . ?
C68 C67 C66 120.8(6) . . ?
C65 C64 C66 120.1(6) . . ?
C63 C64 C65 119.1(7) . . ?
C63 C64 C66 120.9(7) . . ?
C20 C19 C21 121.7(6) . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 C21 120.2(7) . . ?
C6 C1 C28 124.0(6) . . ?
C2 C1 C28 117.4(6) . . ?
C2 C1 C6 118.5(7) . . ?
C6 C5 C7 121.4(6) . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 C7 119.7(7) . . ?
C46 C45 C28 113.3(5) . . ?
C46 C45 C71 110.0(5) . . ?
C46 C45 H45 106.9 . . ?
C28 C45 H45 106.9 . . ?
C71 C45 C28 112.4(5) . . ?
C71 C45 H45 106.9 . . ?
C98 N4 C100 121.6(8) . . ?
C98 N4 C99 120.7(8) . . ?
C100 N4 C99 117.4(8) . . ?
O3 C20 C19 118.6(6) . . ?
O3 C20 C15 120.3(6) . . ?
C15 C20 C19 121.1(6) . . ?
C70 C69 C68 116.7(6) . . ?
C70 C69 C85 120.2(6) . . ?
C68 C69 C85 123.1(6) . . ?
C67 C68 C69 123.1(6) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 H68 118.4 . . ?
C27 C22 C21 121.6(6) . . ?
C23 C22 C27 119.0(6) . . ?
C23 C22 C21 119.3(6) . . ?
C51 C50 C52 119.6(6) . . ?
C49 C50 C51 118.4(7) . . ?
C49 C50 C52 121.9(7) . . ?
O1 C6 C1 122.1(6) . . ?
O1 C6 C5 118.0(6) . . ?
C1 C6 C5 119.8(6) . . ?
C20 C15 C14 121.3(6) . . ?
C16 C15 C20 118.3(7) . . ?
C16 C15 C14 120.4(7) . . ?
C67 C66 C64 114.0(6) . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C64 C66 H66A 108.7 . . ?
C64 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C58 C53 C52 120.5(7) . . ?
C54 C53 C58 118.7(7) . . ?
C54 C53 C52 120.8(7) . . ?
C65 C60 C61 117.7(7) . . ?
C65 C60 C59 119.8(6) . . ?
C61 C60 C59 122.4(7) . . ?
O2 C13 C8 120.0(6) . . ?
O2 C13 C12 119.6(7) . . ?
C8 C13 C12 120.4(7) . . ?
C19 C21 C22 111.6(6) . . ?
C19 C21 H21A 109.3 . . ?
C19 C21 H21B 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.5(7) . . ?
C3 C2 H2 118.3 . . ?
O6 C58 C53 120.4(6) . . ?
O6 C58 C57 119.0(7) . . ?
C53 C58 C57 120.6(7) . . ?
C50 C52 C53 113.0(6) . . ?
C50 C52 H52A 109.0 . . ?
C50 C52 H52B 109.0 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C13 C8 C7 121.3(6) . . ?
C9 C8 C13 118.7(7) . . ?
C9 C8 C7 120.1(7) . . ?
C2 C3 C29 122.0(7) . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C29 121.2(7) . . ?
C58 C57 C59 120.8(7) . . ?
C56 C57 C58 117.7(7) . . ?
C56 C57 C59 121.2(7) . . ?
C27 C26 C28 125.2(6) . . ?
C27 C26 C25 118.0(6) . . ?
C25 C26 C28 116.8(6) . . ?
C5 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
C8 C7 C5 113.2(5) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C60 C61 H61 118.3 . . ?
C62 C61 C60 123.3(7) . . ?
C62 C61 H61 118.3 . . ?
C64 C63 H63 118.9 . . ?
C64 C63 C62 122.2(7) . . ?
C62 C63 H63 118.9 . . ?
C60 C59 C57 111.5(6) . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C57 C59 H59A 109.3 . . ?
C57 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C13 C12 C14 120.0(7) . . ?
C11 C12 C13 118.8(7) . . ?
C11 C12 C14 121.1(7) . . ?
C50 C49 H49 118.4 . . ?
C50 C49 C48 123.1(7) . . ?
C48 C49 H49 118.4 . . ?
C5 C4 C3 122.8(7) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C47 C48 C49 116.6(7) . . ?
C47 C48 C73 123.4(7) . . ?
C49 C48 C73 120.0(7) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 122.9(7) . . ?
C24 C23 H23 118.5 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C12 C14 C15 113.0(6) . . ?
C12 C14 H14A 109.0 . . ?
C12 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C19 C18 H18 118.8 . . ?
C19 C18 C17 122.4(7) . . ?
C17 C18 H18 118.8 . . ?
C26 C25 H25 118.3 . . ?
C24 C25 C26 123.4(6) . . ?
C24 C25 H25 118.3 . . ?
C53 C54 H54 118.6 . . ?
C53 C54 C55 122.8(8) . . ?
C55 C54 H54 118.6 . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.5(7) . . ?
C17 C16 H16 118.2 . . ?
C57 C56 H56 118.3 . . ?
C55 C56 C57 123.3(7) . . ?
C55 C56 H56 118.3 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(8) . . ?
C10 C9 H9 118.7 . . ?
C69 C85 C88 108.2(6) . . ?
C86 C85 C69 110.1(7) . . ?
C86 C85 C88 108.7(7) . . ?
C87 C85 C69 113.2(6) . . ?
C87 C85 C86 109.5(7) . . ?
C87 C85 C88 106.9(7) . . ?
C61 C62 C63 117.3(7) . . ?
C61 C62 C81 121.7(7) . . ?
C63 C62 C81 120.9(7) . . ?
C18 C17 C37 119.7(7) . . ?
C16 C17 C18 116.6(7) . . ?
C16 C17 C37 123.7(7) . . ?
C54 C55 C77 119.4(8) . . ?
C56 C55 C54 116.9(7) . . ?
C56 C55 C77 123.7(7) . . ?
C12 C11 H11 118.7 . . ?
C12 C11 C10 122.6(7) . . ?
C10 C11 H11 118.7 . . ?
C3 C29 C32 110.3(7) . . ?
C31 C29 C3 107.8(6) . . ?
C31 C29 C32 109.1(7) . . ?
C31 C29 C30 109.4(8) . . ?
C30 C29 C3 111.8(7) . . ?
C30 C29 C32 108.3(8) . . ?
O12 C98 N4 124.1(8) . . ?
O12 C98 H98 118.0 . . ?
N4 C98 H98 118.0 . . ?
C23 C24 C41 119.8(6) . . ?
C25 C24 C23 116.6(7) . . ?
C25 C24 C41 123.6(6) . . ?
C39 C37 C17 111.3(7) . . ?
C39 C37 C40 108.8(7) . . ?
C39 C37 C38 108.9(7) . . ?
C40 C37 C17 108.9(7) . . ?
C40 C37 C38 109.1(7) . . ?
C38 C37 C17 109.8(7) . . ?
C9 C10 C33 119.5(8) . . ?
C11 C10 C9 117.0(7) . . ?
C11 C10 C33 123.5(7) . . ?
O11 C95 N3 124.3(8) . . ?
O11 C95 H95 117.9 . . ?
N3 C95 H95 117.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C101 N1 C102 119.3(12) . . ?
C101 N1 C103 122.2(12) . . ?
C103 N1 C102 118.6(12) . . ?
C75 C73 C48 109.9(7) . . ?
C74 C73 C48 110.4(7) . . ?
C74 C73 C75 107.6(8) . . ?
C74 C73 C76 109.0(8) . . ?
C76 C73 C48 111.9(7) . . ?
C76 C73 C75 108.0(8) . . ?
C79 C77 C55 110.9(7) . . ?
C79 C77 C80 107.4(7) . . ?
C78 C77 C55 109.7(7) . . ?
C78 C77 C79 109.2(7) . . ?
C78 C77 C80 110.0(8) . . ?
C80 C77 C55 109.7(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C24 C41 C42 111.6(12) . . ?
C24 C41 C44 113.4(9) . . ?
C24 C41 C43 105.3(8) . . ?
C24 C41 C42A 115.1(17) . . ?
C24 C41 C43A 115.6(11) . . ?
C24 C41 C44A 101.6(11) . . ?
C42 C41 C44 108.5(14) . . ?
C42 C41 C43 108.4(12) . . ?
C44 C41 C43 109.5(9) . . ?
C42A C41 C44A 108.0(16) . . ?
C43A C41 C42A 108.8(16) . . ?
C43A C41 C44A 106.9(12) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C62 C81 C84 111.7(7) . . ?
C82 C81 C62 112.0(7) . . ?
C82 C81 C84 106.4(10) . . ?
C83 C81 C62 108.8(8) . . ?
C83 C81 C82 109.4(8) . . ?
C83 C81 C84 108.5(11) . . ?
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 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C33 C10 110.2(7) . . ?
C34 C33 C35 110.1(9) . . ?
C34 C33 C36 108.0(8) . . ?
C35 C33 C10 108.9(7) . . ?
C35 C33 C36 108.9(9) . . ?
C36 C33 C10 110.7(8) . . ?
O10 C92 N2 123.8(8) . . ?
O10 C92 H92 118.1 . . ?
N2 C92 H92 118.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
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 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N4 C100 H10A 109.5 . . ?
N4 C100 H10B 109.5 . . ?
N4 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
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 . . ?
N4 C99 H99A 109.5 . . ?
N4 C99 H99B 109.5 . . ?
N4 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C97 H97A 109.5 . . ?
N3 C97 H97B 109.5 . . ?
N3 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N2 C93 H93A 109.5 . . ?
N2 C93 H93B 109.5 . . ?
N2 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C96 H96A 109.5 . . ?
N3 C96 H96B 109.5 . . ?
N3 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C104 H10D 109.5 . . ?
O16 C104 H10E 109.5 . . ?
O16 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
N2 C94 H94A 109.5 . . ?
N2 C94 H94B 109.5 . . ?
N2 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C03Q N03H C03O 122.7(15) . . ?
C03S N03H C03O 119.6(16) . . ?
C03S N03H C03Q 117.6(16) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N1 C102 H10J 109.5 . . ?
N1 C102 H10K 109.5 . . ?
N1 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N1 C101 H101 117.6 . . ?
O03D C101 N1 124.8(14) . . ?
O03D C101 H101 117.6 . . ?
O17 C105 H10G 109.5 . . ?
O17 C105 H10H 109.5 . . ?
O17 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
N03H C03O H03A 109.5 . . ?
N03H C03O H03B 109.5 . . ?
N03H C03O H03C 109.5 . . ?
H03A C03O H03B 109.5 . . ?
H03A C03O H03C 109.5 . . ?
H03B C03O H03C 109.5 . . ?
N03H C03Q H03D 109.5 . . ?
N03H C03Q H03E 109.5 . . ?
N03H C03Q H03F 109.5 . . ?
H03D C03Q H03E 109.5 . . ?
H03D C03Q H03F 109.5 . . ?
H03E C03Q H03F 109.5 . . ?
N03H C03S H03S 121.6 . . ?
O03I C03S N03H 116.9(17) . . ?
O03I C03S H03S 121.6 . . ?
C004 N001 C006 120.2(13) . . ?
C0BA N001 C004 119.7(14) . . ?
C0BA N001 C006 120.1(13) . . ?
C89 O9 Mn1 156(4) . . ?
N001 C004 H00A 109.5 . . ?
N001 C004 H00B 109.5 . . ?
N001 C004 H00C 109.5 . . ?
H00A C004 H00B 109.5 . . ?
H00A C004 H00C 109.5 . . ?
H00B C004 H00C 109.5 . . ?
N001 C006 H00D 109.5 . . ?
N001 C006 H00E 109.5 . . ?
N001 C006 H00F 109.5 . . ?
H00D C006 H00E 109.5 . . ?
H00D C006 H00F 109.5 . . ?
H00E C006 H00F 109.5 . . ?
O10 C92A N2 125(3) . . ?
O10 C92A H92A 117.5 . . ?
N2 C92A H92A 117.5 . . ?
N2 C93A H93D 109.5 . . ?
N2 C93A H93E 109.5 . . ?
N2 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
N2 C94A H94D 109.5 . . ?
N2 C94A H94E 109.5 . . ?
N2 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
N1 C103 H10M 109.5 . . ?
N1 C103 H10N 109.5 . . ?
N1 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
O9 C89 H89 111.3 . . ?
O9 C89 N13 137(4) . . ?
N13 C89 H89 111.3 . . ?
C89 N13 C90 118.8(15) . . ?
C91 N13 C89 119.9(16) . . ?
C91 N13 C90 120.3(16) . . ?
N13 C90 H90A 109.5 . . ?
N13 C90 H90B 109.5 . . ?
N13 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N13 C91 H91A 109.5 . . ?
N13 C91 H91B 109.5 . . ?
N13 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N001 C0BA H0BA 124.4 . . ?
O003 C0BA N001 111(2) . . ?
O003 C0BA H0BA 124.4 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O4 C27 C22 -90.3(7) . . . . ?
Mn1 O4 C27 C26 89.4(7) . . . . ?
Mn1 O1 C6 C1 -90.4(7) . . . . ?
Mn1 O1 C6 C5 91.5(6) . . . . ?
Mn1 O3 C20 C19 91.2(7) . . . . ?
Mn1 O3 C20 C15 -89.8(7) . . . . ?
Mn1 O2 C13 C8 -89.9(7) . . . . ?
Mn1 O2 C13 C12 91.8(7) . . . . ?
Mn1 O9 C89 N13 -167(6) . . . . ?
Mn2 O5 C51 C46 -92.6(6) . . . . ?
Mn2 O5 C51 C50 89.1(6) . . . . ?
Mn2 O8 C72 C71 91.2(6) . . . . ?
Mn2 O8 C72 C67 -88.0(7) . . . . ?
Mn2 O7 C65 C64 86.8(7) . . . . ?
Mn2 O7 C65 C60 -90.8(7) . . . . ?
Mn2 O6 C58 C53 -86.6(7) . . . . ?
Mn2 O6 C58 C57 90.1(7) . . . . ?
Mn2 O10 C92 N2 -172.3(6) . . . . ?
Mn2 O10 C92A N2 169.3(15) . . . . ?
Mn5 O7 C65 C64 -94.9(8) . . . . ?
Mn5 O7 C65 C60 87.4(9) . . . . ?
Mn5 O6 C58 C53 94.5(10) 2_766 . . . ?
Mn5 O6 C58 C57 -88.8(10) 2_766 . . . ?
Mn4' O5 C51 C46 85.0(6) 2_766 . . . ?
Mn4' O5 C51 C50 -93.3(6) 2_766 . . . ?
Mn4' O4 C27 C22 78.1(8) 2_766 . . . ?
Mn4' O4 C27 C26 -102.2(8) 2_766 . . . ?
Mn4' O12 C98 N4 162.0(6) . . . . ?
Mn3 O1 C6 C1 105.1(7) . . . . ?
Mn3 O1 C6 C5 -73.0(8) . . . . ?
Mn3 O8 C72 C71 -88.7(7) . . . . ?
Mn3 O8 C72 C67 92.1(7) . . . . ?
Mn3 O11 C95 N3 -162.0(6) . . . . ?
O5 C51 C46 C47 -176.2(5) . . . . ?
O5 C51 C46 C45 7.2(9) . . . . ?
O5 C51 C50 C52 -6.6(9) . . . . ?
O5 C51 C50 C49 175.5(6) . . . . ?
O4 C27 C22 C21 4.0(11) . . . . ?
O4 C27 C22 C23 179.9(7) . . . . ?
O4 C27 C26 C28 -4.5(11) . . . . ?
O4 C27 C26 C25 178.8(6) . . . . ?
O8 C72 C71 C70 -179.6(6) . . . . ?
O8 C72 C71 C45 -1.9(9) . . . . ?
O8 C72 C67 C68 178.8(6) . . . . ?
O8 C72 C67 C66 -0.9(10) . . . . ?
O3 C20 C15 C14 2.3(10) . . . . ?
O3 C20 C15 C16 -179.8(6) . . . . ?
O7 C65 C64 C66 -3.0(10) . . . . ?
O7 C65 C64 C63 177.7(6) . . . . ?
O7 C65 C60 C61 -177.3(6) . . . . ?
O7 C65 C60 C59 7.1(10) . . . . ?
O6 C58 C57 C59 -0.9(10) . . . . ?
O6 C58 C57 C56 -174.5(6) . . . . ?
O2 C13 C8 C7 5.6(10) . . . . ?
O2 C13 C8 C9 -175.1(6) . . . . ?
O2 C13 C12 C14 -6.8(10) . . . . ?
O2 C13 C12 C11 175.3(6) . . . . ?
C51 C46 C47 C48 0.5(9) . . . . ?
C51 C46 C45 C28 -143.2(6) . . . . ?
C51 C46 C45 C71 90.1(7) . . . . ?
C51 C50 C52 C53 -86.6(8) . . . . ?
C51 C50 C49 C48 0.8(10) . . . . ?
C65 C64 C66 C67 -87.6(8) . . . . ?
C65 C64 C63 C62 2.1(11) . . . . ?
C65 C60 C61 C62 -3.1(12) . . . . ?
C65 C60 C59 C57 86.8(8) . . . . ?
C46 C51 C50 C52 175.1(6) . . . . ?
C46 C51 C50 C49 -2.8(10) . . . . ?
C46 C47 C48 C49 -2.3(10) . . . . ?
C46 C47 C48 C73 -179.9(6) . . . . ?
C72 C71 C45 C46 -97.4(7) . . . . ?
C72 C71 C45 C28 135.4(6) . . . . ?
C72 C67 C68 C69 1.3(11) . . . . ?
C72 C67 C66 C64 94.3(8) . . . . ?
C28 C1 C6 O1 5.7(9) . . . . ?
C28 C1 C6 C5 -176.3(6) . . . . ?
C28 C1 C2 C3 176.6(6) . . . . ?
C28 C26 C25 C24 -174.8(8) . . . . ?
C47 C46 C45 C28 40.3(8) . . . . ?
C47 C46 C45 C71 -86.3(7) . . . . ?
C47 C48 C73 C75 123.3(9) . . . . ?
C47 C48 C73 C74 -118.2(8) . . . . ?
C47 C48 C73 C76 3.4(11) . . . . ?
C70 C71 C45 C46 80.2(8) . . . . ?
C70 C71 C45 C28 -47.0(9) . . . . ?
C70 C69 C68 C67 -1.2(11) . . . . ?
C70 C69 C85 C86 -59.5(9) . . . . ?
C70 C69 C85 C88 59.3(9) . . . . ?
C70 C69 C85 C87 177.6(8) . . . . ?
C71 C72 C67 C68 -0.4(10) . . . . ?
C71 C72 C67 C66 179.9(6) . . . . ?
C71 C70 C69 C68 0.3(11) . . . . ?
C71 C70 C69 C85 -178.5(7) . . . . ?
C27 C22 C21 C19 90.8(8) . . . . ?
C27 C22 C23 C24 0.6(13) . . . . ?
C27 C26 C25 C24 2.2(12) . . . . ?
C67 C72 C71 C70 -0.4(10) . . . . ?
C67 C72 C71 C45 177.3(6) . . . . ?
C64 C65 C60 C61 5.0(11) . . . . ?
C64 C65 C60 C59 -170.6(6) . . . . ?
C64 C63 C62 C61 -0.1(12) . . . . ?
C64 C63 C62 C81 -178.7(7) . . . . ?
C19 C20 C15 C14 -178.7(6) . . . . ?
C19 C20 C15 C16 -0.8(10) . . . . ?
C19 C18 C17 C16 0.1(11) . . . . ?
C19 C18 C17 C37 -178.0(7) . . . . ?
C1 C28 C45 C46 -178.3(5) . . . . ?
C1 C28 C45 C71 -52.9(7) . . . . ?
C1 C28 C26 C27 -84.7(8) . . . . ?
C1 C28 C26 C25 92.1(7) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C3 C29 175.3(7) . . . . ?
C45 C46 C47 C48 177.0(6) . . . . ?
C45 C28 C1 C6 -49.2(8) . . . . ?
C45 C28 C1 C2 134.1(6) . . . . ?
C45 C28 C26 C27 47.6(10) . . . . ?
C45 C28 C26 C25 -135.6(7) . . . . ?
C20 C19 C21 C22 -90.0(8) . . . . ?
C20 C19 C18 C17 0.8(11) . . . . ?
C20 C15 C14 C12 93.2(8) . . . . ?
C20 C15 C16 C17 1.8(11) . . . . ?
C69 C70 C71 C72 0.5(11) . . . . ?
C69 C70 C71 C45 -177.2(7) . . . . ?
C68 C67 C66 C64 -85.3(8) . . . . ?
C68 C69 C85 C86 121.8(8) . . . . ?
C68 C69 C85 C88 -119.5(8) . . . . ?
C68 C69 C85 C87 -1.1(11) . . . . ?
C22 C27 C26 C28 175.2(7) . . . . ?
C22 C27 C26 C25 -1.6(11) . . . . ?
C22 C23 C24 C25 -0.1(13) . . . . ?
C22 C23 C24 C41 179.9(8) . . . . ?
C50 C51 C46 C47 2.2(9) . . . . ?
C50 C51 C46 C45 -174.5(6) . . . . ?
C50 C49 C48 C47 1.7(10) . . . . ?
C50 C49 C48 C73 179.3(7) . . . . ?
C6 C1 C2 C3 -0.3(10) . . . . ?
C6 C5 C7 C8 -91.7(8) . . . . ?
C6 C5 C4 C3 0.8(10) . . . . ?
C15 C16 C17 C18 -1.4(12) . . . . ?
C15 C16 C17 C37 176.5(7) . . . . ?
C66 C67 C68 C69 -179.1(7) . . . . ?
C66 C64 C63 C62 -177.2(7) . . . . ?
C53 C58 C57 C59 175.8(6) . . . . ?
C53 C58 C57 C56 2.2(10) . . . . ?
C53 C54 C55 C56 2.2(11) . . . . ?
C53 C54 C55 C77 -178.5(7) . . . . ?
C60 C65 C64 C66 174.7(6) . . . . ?
C60 C65 C64 C63 -4.6(10) . . . . ?
C60 C61 C62 C63 0.7(12) . . . . ?
C60 C61 C62 C81 179.2(8) . . . . ?
C13 C8 C7 C5 86.8(8) . . . . ?
C13 C8 C9 C10 -1.0(11) . . . . ?
C13 C12 C14 C15 -86.2(8) . . . . ?
C13 C12 C11 C10 0.4(11) . . . . ?
C21 C19 C20 O3 -4.9(10) . . . . ?
C21 C19 C20 C15 176.1(6) . . . . ?
C21 C19 C18 C17 -175.7(7) . . . . ?
C21 C22 C23 C24 176.6(8) . . . . ?
C2 C1 C6 O1 -177.6(6) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C2 C3 C29 C31 -99.8(8) . . . . ?
C2 C3 C29 C32 141.1(8) . . . . ?
C2 C3 C29 C30 20.6(11) . . . . ?
C58 C53 C52 C50 97.9(8) . . . . ?
C58 C53 C54 C55 -0.2(11) . . . . ?
C58 C57 C59 C60 -97.2(8) . . . . ?
C58 C57 C56 C55 -0.1(11) . . . . ?
C52 C50 C49 C48 -177.1(6) . . . . ?
C52 C53 C58 O6 -2.2(10) . . . . ?
C52 C53 C58 C57 -178.9(6) . . . . ?
C52 C53 C54 C55 176.6(7) . . . . ?
C8 C13 C12 C14 174.8(6) . . . . ?
C8 C13 C12 C11 -3.0(10) . . . . ?
C8 C9 C10 C11 -1.6(11) . . . . ?
C8 C9 C10 C33 175.6(7) . . . . ?
C57 C56 C55 C54 -2.0(11) . . . . ?
C57 C56 C55 C77 178.8(7) . . . . ?
C26 C28 C1 C6 83.0(7) . . . . ?
C26 C28 C1 C2 -93.8(7) . . . . ?
C26 C28 C45 C46 51.3(8) . . . . ?
C26 C28 C45 C71 176.7(6) . . . . ?
C26 C27 C22 C21 -175.6(7) . . . . ?
C26 C27 C22 C23 0.2(11) . . . . ?
C26 C25 C24 C23 -1.4(13) . . . . ?
C26 C25 C24 C41 178.7(8) . . . . ?
C7 C5 C6 O1 -2.5(9) . . . . ?
C7 C5 C6 C1 179.4(6) . . . . ?
C7 C5 C4 C3 -179.3(6) . . . . ?
C7 C8 C9 C10 178.4(7) . . . . ?
C61 C60 C59 C57 -88.6(8) . . . . ?
C61 C62 C81 C82 28.1(12) . . . . ?
C61 C62 C81 C83 -93.0(11) . . . . ?
C61 C62 C81 C84 147.3(10) . . . . ?
C63 C64 C66 C67 91.7(8) . . . . ?
C63 C62 C81 C82 -153.4(8) . . . . ?
C63 C62 C81 C83 85.5(11) . . . . ?
C63 C62 C81 C84 -34.3(13) . . . . ?
C59 C60 C61 C62 172.4(7) . . . . ?
C59 C57 C56 C55 -173.7(7) . . . . ?
C12 C13 C8 C7 -176.1(6) . . . . ?
C12 C13 C8 C9 3.3(10) . . . . ?
C12 C11 C10 C9 1.9(11) . . . . ?
C12 C11 C10 C33 -175.2(8) . . . . ?
C49 C50 C52 C53 91.3(8) . . . . ?
C49 C48 C73 C75 -54.2(10) . . . . ?
C49 C48 C73 C74 64.2(10) . . . . ?
C49 C48 C73 C76 -174.1(7) . . . . ?
C4 C5 C6 O1 177.4(6) . . . . ?
C4 C5 C6 C1 -0.7(9) . . . . ?
C4 C5 C7 C8 88.4(8) . . . . ?
C4 C3 C29 C31 75.0(9) . . . . ?
C4 C3 C29 C32 -44.1(10) . . . . ?
C4 C3 C29 C30 -164.7(8) . . . . ?
C23 C22 C21 C19 -85.1(9) . . . . ?
C23 C24 C41 C42 -174.7(14) . . . . ?
C23 C24 C41 C44 -51.8(12) . . . . ?
C23 C24 C41 C43 67.9(11) . . . . ?
C23 C24 C41 C42A 177.2(17) . . . . ?
C23 C24 C41 C43A 48.9(15) . . . . ?
C23 C24 C41 C44A -66.4(12) . . . . ?
C14 C15 C16 C17 179.7(7) . . . . ?
C14 C12 C11 C10 -177.5(7) . . . . ?
C18 C19 C20 O3 178.6(6) . . . . ?
C18 C19 C20 C15 -0.4(10) . . . . ?
C18 C19 C21 C22 86.4(8) . . . . ?
C18 C17 C37 C39 -175.5(7) . . . . ?
C18 C17 C37 C40 64.6(9) . . . . ?
C18 C17 C37 C38 -54.8(10) . . . . ?
C25 C24 C41 C42 5.2(17) . . . . ?
C25 C24 C41 C44 128.1(11) . . . . ?
C25 C24 C41 C43 -112.1(10) . . . . ?
C25 C24 C41 C42A -3(2) . . . . ?
C25 C24 C41 C43A -131.2(13) . . . . ?
C25 C24 C41 C44A 113.5(12) . . . . ?
C54 C53 C58 O6 174.6(6) . . . . ?
C54 C53 C58 C57 -2.0(11) . . . . ?
C54 C53 C52 C50 -78.9(9) . . . . ?
C54 C55 C77 C79 169.2(7) . . . . ?
C54 C55 C77 C78 -70.1(9) . . . . ?
C54 C55 C77 C80 50.7(10) . . . . ?
C16 C15 C14 C12 -84.6(8) . . . . ?
C16 C17 C37 C39 6.6(11) . . . . ?
C16 C17 C37 C40 -113.3(9) . . . . ?
C16 C17 C37 C38 127.3(9) . . . . ?
C56 C57 C59 C60 76.2(8) . . . . ?
C56 C55 C77 C79 -11.6(11) . . . . ?
C56 C55 C77 C78 109.1(9) . . . . ?
C56 C55 C77 C80 -130.1(9) . . . . ?
C9 C8 C7 C5 -92.6(8) . . . . ?
C9 C10 C33 C34 56.3(11) . . . . ?
C9 C10 C33 C35 -64.5(10) . . . . ?
C9 C10 C33 C36 175.7(8) . . . . ?
C85 C69 C68 C67 177.6(7) . . . . ?
C11 C12 C14 C15 91.7(8) . . . . ?
C11 C10 C33 C34 -126.7(9) . . . . ?
C11 C10 C33 C35 112.5(10) . . . . ?
C11 C10 C33 C36 -7.2(12) . . . . ?
C29 C3 C4 C5 -175.7(7) . . . . ?
C100 N4 C98 O12 -2.4(14) . . . . ?
C99 N4 C98 O12 -175.2(9) . . . . ?
C97 N3 C95 O11 -176.4(9) . . . . ?
C93 N2 C92 O10 -1.2(15) . . . . ?
C96 N3 C95 O11 5.4(14) . . . . ?
C94 N2 C92 O10 174.2(9) . . . . ?
C102 N1 C101 O03D 1(2) . . . . ?
C03O N03H C03S O03I 4(2) . . . . ?
C03Q N03H C03S O03I -179.3(13) . . . . ?
O9 C89 N13 C90 -179(7) . . . . ?
O9 C89 N13 C91 12(11) . . . . ?
C004 N001 C0BA O003 170.9(19) . . . . ?
C006 N001 C0BA O003 -8(4) . . . . ?
C93A N2 C92A O10 177(5) . . . . ?
C94A N2 C92A O10 1(7) . . . . ?
C103 N1 C101 O03D -178.3(14) . . . . ?

_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_aw20h
_database_code_depnum_ccdc_archive 'CCDC 1484326'
_audit_update_record             
;
2016-06-09 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_audit_creation_date             2016-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            Mn8Gd2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C206 H278 Gd2 Mn8 N8 O36, 2(N O3), 2(O)'
_chemical_formula_sum            'C206 H280 Gd2 Mn8 N10 O44'
_chemical_formula_weight         4354.40
_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 0.0040 0.0020 '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 0.1190 4.9550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3650 0.8600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0070 '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                   22.0960(7)
_cell_length_b                   19.1570(6)
_cell_length_c                   27.0764(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.149(2)
_cell_angle_gamma                90
_cell_volume                     11063.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4532
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            136715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.886
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18689
_reflns_number_total             24604
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         24604
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.083
_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)+(0.1551P)²+28.0563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2489
_refine_ls_wR_factor_ref         0.2740
_refine_special_details          
'Cell contents and reported formulae differ due to H atoms not being located for H2O molecule. There is significant disorder present in the structure. A number of restraints were applied to arrive at a chemically sensible model. This included refinement at partial occupancies. The commands used are listed in the CIF. Short contacts are due to placing H atoms in staggered positions on some groups. The nitrate anion is disordered but it was not possible to model the density appropriately over multiple positions. Crystals were weakly diffracting.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C78A-C77 = C78-C77 = C80A-C77 = C80-C77 = C79A-C77 = C79-C77
 1.54 with sigma of 0.02
 O10-C92 = O10-C92A
 1.2 with sigma of 0.02
 N2-C92 = N2-C92A = N2-C94 = N2-C94A = N2-C93 = N2-C93A
 1.45 with sigma of 0.02
 C34A-C33 = C34-C33 = C36A-C33 = C36-C33 = C35A-C33 = C35-C33
 1.54 with sigma of 0.02
 N2-C93A = N2-C93 = N2-C94A = N2-C94 = N2-C92A = N2-C92 = N4-C97 = N4-C96 = N4-
 C95 = N1-C89 = N1-C91 = N1-C90 = N3-C98 = N3-C100 = N3-C99
 1.45 with sigma of 0.02
 O10-C92 = O10-C92A = O11-C95 = O9-C89 = O12-C98
 1.2 with sigma of 0.02
 O15-C101
 1.2 with sigma of 0.02
 O15-C101
 1.2 with sigma of 0.02
 C78A-C80A
 2.54 with sigma of 0.04
 C80A-C79A
 2.54 with sigma of 0.04
 C79A-C78A
 2.54 with sigma of 0.04
 C78-C80
 2.54 with sigma of 0.04
 C80-C79
 2.54 with sigma of 0.04
 C79-C78
 2.54 with sigma of 0.04
 C34A-C36A
 2.54 with sigma of 0.04
 C36A-C35A
 2.54 with sigma of 0.04
 C35A-C34A
 2.54 with sigma of 0.04
 C34-C36
 2.54 with sigma of 0.04
 C36-C35
 2.54 with sigma of 0.04
 C35-C34
 2.54 with sigma of 0.04
 O1AA-O0AA
 2.54 with sigma of 0.04
 O0AA-O3AA
 2.54 with sigma of 0.04
 O3AA-O1AA
 2.54 with sigma of 0.04
 N0AA-O3AA \\sim N0AA-O0AA \\sim N0AA-O1AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Gd1 \\sim Mn3A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Gd1A \\sim Mn3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C98) = Uanis(N3) = Uanis(C100) = Uanis(C99) = Uanis(O12)
Uanis(C102) = Uanis(O16)
Uanis(O9) = Uanis(C89) = Uanis(N1) = Uanis(C90) = Uanis(C91)
Uanis(O3AA) = Uanis(O0AA) = Uanis(N0AA) = Uanis(O1AA)
Uanis(C78A) = Uanis(C78) = Uanis(C80A) = Uanis(C80) = Uanis(C79A) = Uanis(C79)
Uanis(C92A) = Uanis(C92) = Uanis(C94) = Uanis(C94A) = Uanis(C93) = Uanis(C93A)
Uanis(C34A) = Uanis(C34) = Uanis(C36A) = Uanis(C36) = Uanis(C35A) = Uanis(C35)
4. Others
 Fixed Sof: Gd1(0.7) Gd1A(0.3) O13(0.7) C92(0.65) H92(0.65) C35(0.75)
 H35A(0.75) H35B(0.75) H35C(0.75) C78(0.7) H78A(0.7) H78B(0.7) H78C(0.7)
 C79(0.7) H79A(0.7) H79B(0.7) H79C(0.7) C94(0.65) H94A(0.65) H94B(0.65)
 H94C(0.65) C80(0.7) H80A(0.7) H80B(0.7) H80C(0.7) C34(0.75) H34A(0.75)
 H34B(0.75) H34C(0.75) C93(0.65) H93A(0.65) H93B(0.65) H93C(0.65) C36(0.75)
 H36A(0.75) H36B(0.75) H36C(0.75) C104(0.7) H10A(0.7) H10B(0.7) H10C(0.7)
 Mn3(0.7) C103(0.3) H10J(0.3) H10K(0.3) H10L(0.3) O13A(0.3) Mn3A(0.3) O4AA(0.5)
 O2AA(0.5) C92A(0.35) H92A(0.35) C93A(0.35) H93D(0.35) H93E(0.35) H93F(0.35)
 C94A(0.35) H94D(0.35) H94E(0.35) H94F(0.35) C80A(0.3) H80D(0.3) H80E(0.3)
 H80F(0.3) C79A(0.3) H79D(0.3) H79E(0.3) H79F(0.3) C78A(0.3) H78D(0.3)
 H78E(0.3) H78F(0.3) C34A(0.25) H34D(0.25) H34E(0.25) H34F(0.25) C35A(0.25)
 H35D(0.25) H35E(0.25) H35F(0.25) C36A(0.25) H36D(0.25) H36E(0.25) H36F(0.25)
5.a Ternary CH refined with riding coordinates:
 C45(H45), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C59(H59A,H59B), C52(H52A,H52B), C7(H7A,H7B), C21(H21A,H21B),
 C14(H14A,H14B)
5.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C94(H94A,H94B,
 H94C), C80(H80A,H80B,H80C), C34(H34A,H34B,H34C), C93(H93A,H93B,H93C), C36(H36A,
 H36B,H36C), C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F), C80A(H80D,H80E,H80F),
 C79A(H79D,H79E,H79F), C78A(H78D,H78E,H78F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C36A(H36D,H36E,H36F)
5.d Aromatic/amide H refined with riding coordinates:
 C68(H68), C61(H61), C47(H47), C70(H70), C63(H63), C49(H49), C25(H25),
 C56(H56), C2(H2), C95(H95), C23(H23), C4(H4), C54(H54), C16(H16), C9(H9),
 C18(H18), C11(H11), C92(H92), C89(H89), C98(H98), C92A(H92A)
5.e Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C84(H84A,H84B,
 H84C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C), C82(H82A,H82B,H82C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C86(H86A,H86B,H86C), C76(H76A,H76B,H76C),
 C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C104(H10A,H10B,H10C), C102(H10D,H10E,H10F), C99(H99A,H99B,H99C), C100(H10G,
 H10H,H10I), C103(H10J,H10K,H10L), C101(H10M,H10N,H10O)
;
_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 -0.09039(2) -0.01682(2) 0.59270(2) 0.04157(13) Uani 0.7 1 d . U P A 1
Mn2 Mn 0.02331(3) -0.11636(4) 0.56727(3) 0.03871(19) Uani 1 1 d . . . . .
Gd1A Gd -0.12534(5) -0.12744(7) 0.49716(5) 0.0427(3) Uani 0.3 1 d . U P A 2
Mn4 Mn -0.01849(4) -0.04627(5) 0.45804(4) 0.0505(2) Uani 1 1 d . . . . .
Mn1 Mn -0.22947(4) -0.10743(6) 0.56305(4) 0.0597(3) Uani 1 1 d . . . . .
O5 O -0.01482(17) -0.09271(19) 0.62234(14) 0.0405(8) Uani 1 1 d . . . . .
O8 O -0.04332(16) -0.18423(18) 0.54192(14) 0.0379(7) Uani 1 1 d . . . . .
O7 O 0.05055(16) -0.12918(19) 0.50684(14) 0.0406(8) Uani 1 1 d . . . . .
O10 O 0.08909(17) -0.1913(2) 0.61502(15) 0.0439(8) Uani 1 1 d D . . . .
O6 O 0.07887(16) -0.0390(2) 0.58711(15) 0.0424(8) Uani 1 1 d . . . . .
O1 O -0.19100(17) -0.1929(2) 0.54750(15) 0.0507(10) Uani 1 1 d . . . . .
O17 O -0.0849(2) -0.1130(2) 0.43805(17) 0.0548(10) Uani 1 1 d . . . . .
O4 O -0.16052(18) -0.0961(2) 0.62544(18) 0.0524(10) Uani 1 1 d . . . . .
O18 O -0.0216(2) 0.0659(2) 0.59523(18) 0.0577(11) Uani 1 1 d . . . . .
O3 O -0.2609(2) -0.0164(3) 0.5744(2) 0.0701(15) Uani 1 1 d . . . . .
O13 O -0.1614(3) -0.0676(3) 0.5248(3) 0.0387(13) Uani 0.7 1 d . . P A 1
O2 O -0.2905(2) -0.1107(3) 0.4979(2) 0.0769(17) Uani 1 1 d . . . . .
O11 O -0.1445(2) -0.2546(3) 0.45593(18) 0.0696(14) Uani 1 1 d D . . . .
O12 O -0.0689(3) 0.0133(3) 0.6845(3) 0.0888(10) Uani 1 1 d D . . . .
N2 N 0.1585(2) -0.2696(3) 0.6613(2) 0.0518(12) Uani 1 1 d D . . . .
O16 O -0.1690(3) 0.0691(3) 0.5848(3) 0.0929(17) Uani 1 1 d . . . . .
C71 C -0.0483(2) -0.2736(3) 0.6020(2) 0.0389(10) Uani 1 1 d . . . . .
C72 C -0.0326(2) -0.2521(3) 0.5578(2) 0.0386(10) Uani 1 1 d . . . . .
C67 C -0.0060(2) -0.2985(3) 0.5290(2) 0.0409(11) Uani 1 1 d . . . . .
O15 O -0.2228(2) -0.1225(5) 0.4338(2) 0.113(3) Uani 1 1 d D . . . .
C65 C 0.0971(2) -0.1756(3) 0.5101(2) 0.0407(11) Uani 1 1 d . . . . .
C64 C 0.0838(3) -0.2465(3) 0.4993(2) 0.0445(12) Uani 1 1 d . . . . .
N4 N -0.1791(3) -0.3654(4) 0.4423(2) 0.0665(15) Uani 1 1 d D . . . .
C51 C 0.0082(2) -0.1267(3) 0.6679(2) 0.0397(11) Uani 1 1 d . . . . .
C45 C -0.0728(2) -0.2197(3) 0.63343(19) 0.0367(10) Uani 1 1 d . . . . .
H45 H -0.0891 -0.1798 0.6099 0.044 Uiso 1 1 calc R . . . .
C68 C 0.0008(3) -0.3678(3) 0.5443(2) 0.0472(12) Uani 1 1 d . . . . .
H68 H 0.0168 -0.4001 0.5243 0.057 Uiso 1 1 calc R . . . .
C46 C -0.0199(2) -0.1906(3) 0.6761(2) 0.0388(10) Uani 1 1 d . . . . .
C57 C 0.1862(2) -0.0635(3) 0.5989(2) 0.0451(12) Uani 1 1 d . . . . .
C1 C -0.1797(3) -0.2831(3) 0.6112(2) 0.0454(12) Uani 1 1 d . . . . .
C66 C 0.0160(3) -0.2719(3) 0.4838(2) 0.0453(12) Uani 1 1 d . . . . .
H66A H -0.0115 -0.2331 0.4674 0.054 Uiso 1 1 calc R . . . .
H66B H 0.0121 -0.3098 0.4583 0.054 Uiso 1 1 calc R . . . .
N1 N -0.3576(3) -0.2184(4) 0.6413(3) 0.0792(9) Uani 1 1 d D . . . .
C50 C 0.0587(3) -0.0984(3) 0.7038(2) 0.0452(12) Uani 1 1 d . . . . .
C60 C 0.1603(2) -0.1538(3) 0.5278(2) 0.0434(11) Uani 1 1 d . . . . .
C59 C 0.1758(2) -0.0779(3) 0.5423(2) 0.0458(12) Uani 1 1 d . . . . .
H59A H 0.2141 -0.0647 0.5321 0.055 Uiso 1 1 calc R . . . .
H59B H 0.1411 -0.0481 0.5229 0.055 Uiso 1 1 calc R . . . .
C61 C 0.2073(3) -0.2027(3) 0.5328(2) 0.0483(13) Uani 1 1 d . . . . .
H61 H 0.2496 -0.1874 0.5435 0.058 Uiso 1 1 calc R . . . .
C58 C 0.1362(2) -0.0470(3) 0.6195(2) 0.0446(12) Uani 1 1 d . . . . .
C47 C 0.0045(3) -0.2248(3) 0.7216(2) 0.0474(12) Uani 1 1 d . . . . .
H47 H -0.0144 -0.2672 0.7280 0.057 Uiso 1 1 calc R . . . .
C69 C -0.0148(3) -0.3922(3) 0.5881(2) 0.0495(13) Uani 1 1 d . . . . .
C6 C -0.2099(3) -0.2540(4) 0.5633(2) 0.0506(14) Uani 1 1 d . . . . .
C27 C -0.1716(2) -0.1245(3) 0.6684(2) 0.0469(12) Uani 1 1 d . . . . .
C70 C -0.0388(3) -0.3442(3) 0.6163(2) 0.0449(12) Uani 1 1 d . . . . .
H70 H -0.0492 -0.3595 0.6464 0.054 Uiso 1 1 calc R . . . .
C26 C -0.1563(2) -0.1939(3) 0.6820(2) 0.0444(12) Uani 1 1 d . . . . .
C63 C 0.1328(3) -0.2933(3) 0.5063(2) 0.0493(13) Uani 1 1 d . . . . .
H63 H 0.1235 -0.3413 0.4997 0.059 Uiso 1 1 calc R . . . .
C49 C 0.0818(3) -0.1355(4) 0.7496(2) 0.0526(14) Uani 1 1 d . . . . .
H49 H 0.1158 -0.1164 0.7751 0.063 Uiso 1 1 calc R . . . .
C25 C -0.1713(3) -0.2213(4) 0.7257(2) 0.0522(14) Uani 1 1 d . . . . .
H25 H -0.1603 -0.2682 0.7356 0.063 Uiso 1 1 calc R . . . .
C53 C 0.1444(3) -0.0401(3) 0.6718(2) 0.0492(13) Uani 1 1 d . . . . .
C52 C 0.0889(3) -0.0297(3) 0.6947(2) 0.0502(13) Uani 1 1 d . . . . .
H52A H 0.0571 -0.0004 0.6713 0.060 Uiso 1 1 calc R . . . .
H52B H 0.1033 -0.0045 0.7276 0.060 Uiso 1 1 calc R . . . .
C28 C -0.1283(2) -0.2469(3) 0.6520(2) 0.0427(11) Uani 1 1 d . . . . .
H28 H -0.1103 -0.2844 0.6773 0.051 Uiso 1 1 calc R . . . .
C85 C -0.0076(4) -0.4702(3) 0.6018(3) 0.0606(16) Uani 1 1 d . . . . .
C62 C 0.1955(3) -0.2731(3) 0.5227(2) 0.0509(13) Uani 1 1 d . . . . .
C5 C -0.2623(3) -0.2898(5) 0.5314(2) 0.0629(18) Uani 1 1 d . . . . .
C48 C 0.0564(3) -0.1993(4) 0.7589(2) 0.0546(14) Uani 1 1 d . . . . .
C56 C 0.2461(3) -0.0681(4) 0.6322(3) 0.0558(15) Uani 1 1 d . . . . .
H56 H 0.2806 -0.0788 0.6187 0.067 Uiso 1 1 calc R . . . .
C81 C 0.2501(3) -0.3247(4) 0.5278(3) 0.0659(18) Uani 1 1 d . . . . .
C2 C -0.1999(3) -0.3480(4) 0.6243(3) 0.0589(16) Uani 1 1 d . . . . .
H2 H -0.1791 -0.3675 0.6565 0.071 Uiso 1 1 calc R . . . .
C13 C -0.3465(3) -0.1425(6) 0.4957(3) 0.077(3) Uani 1 1 d . . . . .
C95 C -0.1540(3) -0.3107(4) 0.4714(3) 0.0694(19) Uani 1 1 d D . . . .
H95 H -0.1429 -0.3172 0.5074 0.083 Uiso 1 1 calc R . . . .
C24 C -0.2017(3) -0.1816(4) 0.7547(3) 0.0661(18) Uani 1 1 d . . . . .
C8 C -0.3533(3) -0.2135(6) 0.4879(3) 0.073(2) Uani 1 1 d . . . . .
C22 C -0.2020(3) -0.0842(4) 0.6983(3) 0.0614(16) Uani 1 1 d . . . . .
C7 C -0.2998(3) -0.2594(5) 0.4821(3) 0.075(2) Uani 1 1 d . . . . .
H7A H -0.3171 -0.2979 0.4581 0.091 Uiso 1 1 calc R . . . .
H7B H -0.2717 -0.2315 0.4667 0.091 Uiso 1 1 calc R . . . .
C73 C 0.0824(4) -0.2403(4) 0.8086(3) 0.0669(18) Uani 1 1 d . . . . .
C23 C -0.2159(3) -0.1138(4) 0.7397(3) 0.0660(18) Uani 1 1 d . . . . .
H23 H -0.2365 -0.0860 0.7594 0.079 Uiso 1 1 calc R . . . .
C20 C -0.3058(3) -0.0088(4) 0.5993(4) 0.068(2) Uani 1 1 d . . . . .
C4 C -0.2796(3) -0.3552(5) 0.5467(3) 0.069(2) Uani 1 1 d . . . . .
H4 H -0.3137 -0.3793 0.5245 0.082 Uiso 1 1 calc R . . . .
C3 C -0.2491(3) -0.3860(4) 0.5927(3) 0.0651(18) Uani 1 1 d . . . . .
C83 C 0.2750(4) -0.3178(5) 0.4809(4) 0.081(2) Uani 1 1 d . . . . .
H83A H 0.2416 -0.3293 0.4502 0.122 Uiso 1 1 calc GR . . . .
H83B H 0.3103 -0.3499 0.4838 0.122 Uiso 1 1 calc GR . . . .
H83C H 0.2891 -0.2698 0.4783 0.122 Uiso 1 1 calc GR . . . .
C87 C -0.0591(5) -0.5113(4) 0.5638(3) 0.080(2) Uani 1 1 d . . . . .
H87A H -0.1002 -0.4983 0.5684 0.120 Uiso 1 1 calc GR . . . .
H87B H -0.0523 -0.5614 0.5699 0.120 Uiso 1 1 calc GR . . . .
H87C H -0.0577 -0.5003 0.5287 0.120 Uiso 1 1 calc GR . . . .
C54 C 0.2052(3) -0.0444(4) 0.7037(3) 0.0570(15) Uani 1 1 d . . . . .
H54 H 0.2114 -0.0385 0.7396 0.068 Uiso 1 1 calc R . . . .
C16 C -0.4143(4) 0.0058(5) 0.5990(4) 0.085(3) Uani 1 1 d . . . . .
H16 H -0.4572 0.0080 0.5805 0.102 Uiso 1 1 calc R . . . .
C88 C -0.0127(5) -0.4829(4) 0.6560(3) 0.074(2) Uani 1 1 d . . . . .
H88A H 0.0189 -0.4549 0.6800 0.111 Uiso 1 1 calc GR . . . .
H88B H -0.0057 -0.5325 0.6644 0.111 Uiso 1 1 calc GR . . . .
H88C H -0.0546 -0.4695 0.6584 0.111 Uiso 1 1 calc GR . . . .
C15 C -0.3692(3) -0.0077(5) 0.5718(4) 0.083(3) Uani 1 1 d . . . . .
C9 C -0.4119(3) -0.2422(6) 0.4854(3) 0.084(3) Uani 1 1 d . . . . .
H9 H -0.4185 -0.2906 0.4785 0.101 Uiso 1 1 calc R . . . .
C17 C -0.3992(4) 0.0159(4) 0.6508(5) 0.085(3) Uani 1 1 d . . . . .
C77 C 0.3230(3) -0.0584(4) 0.7201(3) 0.075(2) Uani 1 1 d D . . . .
C19 C -0.2895(3) -0.0012(4) 0.6524(4) 0.074(2) Uani 1 1 d . . . . .
C84 C 0.2297(4) -0.4000(4) 0.5314(4) 0.077(2) Uani 1 1 d . . . . .
H84A H 0.2100 -0.4045 0.5597 0.115 Uiso 1 1 calc GR . . . .
H84B H 0.2664 -0.4307 0.5374 0.115 Uiso 1 1 calc GR . . . .
H84C H 0.1995 -0.4133 0.4993 0.115 Uiso 1 1 calc GR . . . .
C75 C 0.0345(5) -0.2402(6) 0.8393(3) 0.093(3) Uani 1 1 d . . . . .
H75A H 0.0275 -0.1922 0.8491 0.139 Uiso 1 1 calc GR . . . .
H75B H 0.0500 -0.2684 0.8702 0.139 Uiso 1 1 calc GR . . . .
H75C H -0.0050 -0.2598 0.8187 0.139 Uiso 1 1 calc GR . . . .
C18 C -0.3360(3) 0.0120(4) 0.6789(4) 0.080(2) Uani 1 1 d . . . . .
H18 H -0.3246 0.0181 0.7150 0.096 Uiso 1 1 calc R . . . .
C74 C 0.0957(4) -0.3155(4) 0.7950(3) 0.077(2) Uani 1 1 d . . . . .
H74A H 0.0576 -0.3358 0.7727 0.116 Uiso 1 1 calc GR . . . .
H74B H 0.1090 -0.3432 0.8264 0.116 Uiso 1 1 calc GR . . . .
H74C H 0.1291 -0.3154 0.7772 0.116 Uiso 1 1 calc GR . . . .
C55 C 0.2567(3) -0.0572(4) 0.6848(3) 0.0624(17) Uani 1 1 d . . . . .
C12 C -0.3952(3) -0.0986(6) 0.5035(3) 0.077(2) Uani 1 1 d . . . . .
C82 C 0.3036(4) -0.3087(5) 0.5744(4) 0.087(3) Uani 1 1 d . . . . .
H82A H 0.3146 -0.2591 0.5744 0.131 Uiso 1 1 calc GR . . . .
H82B H 0.3401 -0.3372 0.5735 0.131 Uiso 1 1 calc GR . . . .
H82C H 0.2907 -0.3194 0.6055 0.131 Uiso 1 1 calc GR . . . .
C21 C -0.2211(3) -0.0083(4) 0.6842(4) 0.071(2) Uani 1 1 d . . . . .
H21A H -0.1932 0.0115 0.6646 0.085 Uiso 1 1 calc R . . . .
H21B H -0.2153 0.0194 0.7160 0.085 Uiso 1 1 calc R . . . .
C29 C -0.2671(4) -0.4584(5) 0.6096(4) 0.084(3) Uani 1 1 d . . . . .
C14 C -0.3882(4) -0.0254(6) 0.5143(4) 0.097(4) Uani 1 1 d . . . . .
H14A H -0.4284 -0.0018 0.4982 0.117 Uiso 1 1 calc R . . . .
H14B H -0.3561 -0.0065 0.4985 0.117 Uiso 1 1 calc R . . . .
C11 C -0.4527(3) -0.1319(7) 0.5014(3) 0.090(3) Uani 1 1 d . . . . .
H11 H -0.4864 -0.1043 0.5063 0.109 Uiso 1 1 calc R . . . .
C10 C -0.4624(3) -0.2006(7) 0.4928(3) 0.093(3) Uani 1 1 d . . . . .
C96 C -0.1958(5) -0.3574(6) 0.3880(3) 0.099(3) Uani 1 1 d D . . . .
H96A H -0.1842 -0.3105 0.3793 0.149 Uiso 1 1 calc GR . . . .
H96B H -0.2411 -0.3639 0.3746 0.149 Uiso 1 1 calc GR . . . .
H96C H -0.1735 -0.3923 0.3730 0.149 Uiso 1 1 calc GR . . . .
C97 C -0.1906(5) -0.4300(5) 0.4635(4) 0.089(3) Uani 1 1 d D . . . .
H97A H -0.1682 -0.4313 0.4999 0.134 Uiso 1 1 calc GR . . . .
H97B H -0.1760 -0.4682 0.4455 0.134 Uiso 1 1 calc GR . . . .
H97C H -0.2357 -0.4352 0.4599 0.134 Uiso 1 1 calc GR . . . .
C86 C 0.0554(4) -0.4995(5) 0.5988(4) 0.086(3) Uani 1 1 d . . . . .
H86A H 0.0561 -0.5035 0.5628 0.129 Uiso 1 1 calc GR . . . .
H86B H 0.0617 -0.5457 0.6148 0.129 Uiso 1 1 calc GR . . . .
H86C H 0.0890 -0.4681 0.6167 0.129 Uiso 1 1 calc GR . . . .
C76 C 0.1433(5) -0.2089(6) 0.8400(3) 0.096(3) Uani 1 1 d . . . . .
H76A H 0.1712 -0.2002 0.8178 0.144 Uiso 1 1 calc GR . . . .
H76B H 0.1635 -0.2415 0.8672 0.144 Uiso 1 1 calc GR . . . .
H76C H 0.1346 -0.1648 0.8551 0.144 Uiso 1 1 calc GR . . . .
C37 C -0.4483(4) 0.0300(5) 0.6819(5) 0.096(3) Uani 1 1 d . . . . .
C32 C -0.2736(6) -0.4546(6) 0.6619(5) 0.109(4) Uani 1 1 d . . . . .
H32A H -0.2382 -0.4286 0.6834 0.164 Uiso 1 1 calc GR . . . .
H32B H -0.2741 -0.5019 0.6756 0.164 Uiso 1 1 calc GR . . . .
H32C H -0.3129 -0.4308 0.6619 0.164 Uiso 1 1 calc GR . . . .
C39 C -0.4284(5) 0.0923(7) 0.7192(6) 0.125(5) Uani 1 1 d . . . . .
H39A H -0.3891 0.0808 0.7446 0.187 Uiso 1 1 calc GR . . . .
H39B H -0.4612 0.1015 0.7367 0.187 Uiso 1 1 calc GR . . . .
H39C H -0.4222 0.1338 0.7000 0.187 Uiso 1 1 calc GR . . . .
C38 C -0.5129(4) 0.0417(7) 0.6466(5) 0.119(4) Uani 1 1 d . . . . .
H38A H -0.5127 0.0841 0.6264 0.178 Uiso 1 1 calc GR . . . .
H38B H -0.5434 0.0469 0.6669 0.178 Uiso 1 1 calc GR . . . .
H38C H -0.5246 0.0016 0.6235 0.178 Uiso 1 1 calc GR . . . .
C92 C 0.1036(5) -0.2495(5) 0.6258(5) 0.0771(17) Uani 0.65 1 d D . P B 1
H92 H 0.0759 -0.2853 0.6092 0.093 Uiso 0.65 1 calc R . P B 1
C40 C -0.4500(5) -0.0345(6) 0.7172(5) 0.105(3) Uani 1 1 d . . . . .
H40A H -0.4657 -0.0754 0.6959 0.158 Uiso 1 1 calc GR . . . .
H40B H -0.4778 -0.0244 0.7392 0.158 Uiso 1 1 calc GR . . . .
H40C H -0.4077 -0.0440 0.7384 0.158 Uiso 1 1 calc GR . . . .
C89 C -0.3116(4) -0.2139(5) 0.6179(4) 0.0792(9) Uani 1 1 d D . . . .
H89 H -0.2927 -0.2561 0.6111 0.095 Uiso 1 1 calc R . . . .
C33 C -0.5277(4) -0.2334(8) 0.4882(4) 0.136(6) Uani 1 1 d D . . . .
C35 C -0.5743(5) -0.1965(9) 0.4422(6) 0.118(3) Uani 0.75 1 d D . P C 1
H35A H -0.5619 -0.2062 0.4106 0.177 Uiso 0.75 1 calc R . P C 1
H35B H -0.6168 -0.2142 0.4388 0.177 Uiso 0.75 1 calc R . P C 1
H35C H -0.5733 -0.1460 0.4482 0.177 Uiso 0.75 1 calc R . P C 1
C78 C 0.3241(7) -0.1049(9) 0.7657(6) 0.112(3) Uani 0.7 1 d D . P D 1
H78A H 0.3666 -0.1058 0.7885 0.169 Uiso 0.7 1 calc R . P D 1
H78B H 0.2950 -0.0865 0.7842 0.169 Uiso 0.7 1 calc R . P D 1
H78C H 0.3116 -0.1523 0.7537 0.169 Uiso 0.7 1 calc R . P D 1
C79 C 0.3417(7) 0.0162(7) 0.7370(7) 0.112(3) Uani 0.7 1 d D . P D 1
H79A H 0.3405 0.0451 0.7069 0.169 Uiso 0.7 1 calc R . P D 1
H79B H 0.3124 0.0351 0.7552 0.169 Uiso 0.7 1 calc R . P D 1
H79C H 0.3842 0.0165 0.7598 0.169 Uiso 0.7 1 calc R . P D 1
C31 C -0.3291(8) -0.4833(9) 0.5766(8) 0.195(10) Uani 1 1 d . . . . .
H31A H -0.3628 -0.4536 0.5824 0.292 Uiso 1 1 calc GR . . . .
H31B H -0.3362 -0.5317 0.5855 0.292 Uiso 1 1 calc GR . . . .
H31C H -0.3288 -0.4808 0.5406 0.292 Uiso 1 1 calc GR . . . .
C94 C 0.2030(5) -0.2218(6) 0.6883(5) 0.0771(17) Uani 0.65 1 d D . P B 1
H94A H 0.2378 -0.2471 0.7111 0.116 Uiso 0.65 1 calc R . P B 1
H94B H 0.2189 -0.1938 0.6641 0.116 Uiso 0.65 1 calc R . P B 1
H94C H 0.1834 -0.1910 0.7086 0.116 Uiso 0.65 1 calc R . P B 1
C80 C 0.3718(7) -0.0870(10) 0.6938(7) 0.112(3) Uani 0.7 1 d D . P D 1
H80A H 0.3721 -0.0579 0.6641 0.169 Uiso 0.7 1 calc R . P D 1
H80B H 0.4134 -0.0862 0.7180 0.169 Uiso 0.7 1 calc R . P D 1
H80C H 0.3609 -0.1350 0.6825 0.169 Uiso 0.7 1 calc R . P D 1
C34 C -0.5287(6) -0.3126(8) 0.4767(7) 0.118(3) Uani 0.75 1 d D . P C 1
H34A H -0.5155 -0.3205 0.4453 0.177 Uiso 0.75 1 calc R . P C 1
H34B H -0.4999 -0.3368 0.5052 0.177 Uiso 0.75 1 calc R . P C 1
H34C H -0.5712 -0.3307 0.4723 0.177 Uiso 0.75 1 calc R . P C 1
C93 C 0.1674(6) -0.3448(5) 0.6700(6) 0.0771(17) Uani 0.65 1 d D . P B 1
H93A H 0.2072 -0.3532 0.6955 0.116 Uiso 0.65 1 calc R . P B 1
H93B H 0.1329 -0.3635 0.6825 0.116 Uiso 0.65 1 calc R . P B 1
H93C H 0.1679 -0.3679 0.6379 0.116 Uiso 0.65 1 calc R . P B 1
C30 C -0.2148(8) -0.5107(6) 0.6110(8) 0.149(6) Uani 1 1 d . . . . .
H30A H -0.2083 -0.5152 0.5767 0.224 Uiso 1 1 calc GR . . . .
H30B H -0.2264 -0.5562 0.6223 0.224 Uiso 1 1 calc GR . . . .
H30C H -0.1760 -0.4944 0.6348 0.224 Uiso 1 1 calc GR . . . .
C90 C -0.3916(4) -0.1584(5) 0.6503(4) 0.0792(9) Uani 1 1 d D . . . .
H90A H -0.3670 -0.1335 0.6805 0.119 Uiso 1 1 calc GR . . . .
H90B H -0.4317 -0.1731 0.6560 0.119 Uiso 1 1 calc GR . . . .
H90C H -0.3993 -0.1274 0.6205 0.119 Uiso 1 1 calc GR . . . .
C36 C -0.5477(6) -0.2176(10) 0.5367(6) 0.118(3) Uani 0.75 1 d D . P C 1
H36A H -0.5890 -0.2382 0.5341 0.177 Uiso 0.75 1 calc R . P C 1
H36B H -0.5171 -0.2376 0.5662 0.177 Uiso 0.75 1 calc R . P C 1
H36C H -0.5498 -0.1670 0.5410 0.177 Uiso 0.75 1 calc R . P C 1
C91 C -0.3735(4) -0.2873(5) 0.6568(4) 0.0792(9) Uani 1 1 d D . . . .
H91A H -0.3488 -0.3227 0.6445 0.119 Uiso 1 1 calc GR . . . .
H91B H -0.4182 -0.2962 0.6420 0.119 Uiso 1 1 calc GR . . . .
H91C H -0.3640 -0.2895 0.6942 0.119 Uiso 1 1 calc GR . . . .
C41 C -0.2169(5) -0.2117(7) 0.8019(4) 0.100(3) Uani 1 1 d . . . . .
C44 C -0.2049(6) -0.2902(6) 0.8092(4) 0.109(4) Uani 1 1 d . . . . .
H44A H -0.2333 -0.3156 0.7811 0.163 Uiso 1 1 calc GR . . . .
H44B H -0.2123 -0.3048 0.8418 0.163 Uiso 1 1 calc GR . . . .
H44C H -0.1614 -0.3004 0.8094 0.163 Uiso 1 1 calc GR . . . .
C42 C -0.2824(7) -0.1943(8) 0.8038(6) 0.143(6) Uani 1 1 d . . . . .
H42A H -0.2867 -0.1436 0.8062 0.215 Uiso 1 1 calc GR . . . .
H42B H -0.2911 -0.2166 0.8338 0.215 Uiso 1 1 calc GR . . . .
H42C H -0.3121 -0.2114 0.7727 0.215 Uiso 1 1 calc GR . . . .
C43 C -0.1700(7) -0.1713(7) 0.8481(4) 0.127(5) Uani 1 1 d . . . . .
H43A H -0.1312 -0.1982 0.8600 0.191 Uiso 1 1 calc GR . . . .
H43B H -0.1898 -0.1656 0.8763 0.191 Uiso 1 1 calc GR . . . .
H43C H -0.1603 -0.1252 0.8363 0.191 Uiso 1 1 calc GR . . . .
C98 C -0.0604(5) -0.0227(5) 0.7240(4) 0.0888(10) Uani 1 1 d D . . . .
H98 H -0.0628 -0.0721 0.7211 0.107 Uiso 1 1 calc R . . . .
N3 N -0.0478(4) 0.0062(4) 0.7705(3) 0.0888(10) Uani 1 1 d D . . . .
C104 C -0.0145(8) 0.1317(6) 0.6222(5) 0.086(4) Uani 0.7 1 d . . P A .
H10A H -0.0349 0.1687 0.5988 0.129 Uiso 0.7 1 calc GR . P . .
H10B H 0.0302 0.1425 0.6354 0.129 Uiso 0.7 1 calc GR . P . .
H10C H -0.0339 0.1286 0.6508 0.129 Uiso 0.7 1 calc GR . P . .
C102 C -0.1787(5) 0.1364(5) 0.6002(5) 0.0929(17) Uani 1 1 d . . . . .
H10D H -0.1745 0.1368 0.6371 0.139 Uiso 1 1 calc GR . . . .
H10E H -0.2209 0.1519 0.5821 0.139 Uiso 1 1 calc GR . . . .
H10F H -0.1476 0.1679 0.5922 0.139 Uiso 1 1 calc GR . . . .
C99 C -0.0350(5) -0.0402(5) 0.8136(4) 0.0888(10) Uani 1 1 d D . . . .
H99A H -0.0702 -0.0395 0.8293 0.133 Uiso 1 1 calc GR . . . .
H99B H 0.0033 -0.0251 0.8387 0.133 Uiso 1 1 calc GR . . . .
H99C H -0.0292 -0.0877 0.8022 0.133 Uiso 1 1 calc GR . . . .
Mn3 Mn -0.13440(7) -0.16049(9) 0.48889(6) 0.0414(3) Uani 0.7 1 d . U P A 1
C100 C -0.0347(5) 0.0803(5) 0.7759(4) 0.0888(10) Uani 1 1 d D . . . .
H10G H -0.0137 0.0952 0.7500 0.133 Uiso 1 1 calc GR . . . .
H10H H -0.0074 0.0897 0.8101 0.133 Uiso 1 1 calc GR . . . .
H10I H -0.0741 0.1061 0.7714 0.133 Uiso 1 1 calc GR . . . .
C103 C -0.1058(14) -0.1377(14) 0.3856(8) 0.072(7) Uani 0.3 1 d . . P A .
H10J H -0.1432 -0.1668 0.3817 0.108 Uiso 0.3 1 calc GR . P . .
H10K H -0.0724 -0.1652 0.3772 0.108 Uiso 0.3 1 calc GR . P . .
H10L H -0.1159 -0.0976 0.3623 0.108 Uiso 0.3 1 calc GR . P . .
O13A O -0.1555(7) -0.0442(9) 0.5460(6) 0.037(3) Uani 0.3 1 d . . P A 2
O3AA O -0.2807(8) -0.5266(8) 0.3266(6) 0.227(4) Uani 1 1 d D . . . .
Mn3A Mn -0.08988(15) -0.01088(18) 0.61932(17) 0.0450(7) Uani 0.3 1 d . U P A .
O14 O -0.03609(18) -0.0315(2) 0.52323(17) 0.0511(10) Uani 1 1 d . . . . .
O9 O -0.2919(3) -0.1590(3) 0.6047(2) 0.0792(9) Uani 1 1 d D . . . .
O0AA O -0.3803(8) -0.5573(8) 0.3362(6) 0.227(4) Uani 1 1 d D . . . .
N0AA N -0.3303(8) -0.5167(10) 0.3428(7) 0.227(4) Uani 1 1 d D . . . .
O1AA O -0.3285(7) -0.4633(9) 0.3761(6) 0.227(4) Uani 1 1 d D . . . .
O4AA O -0.4068(13) -0.4523(11) 0.4395(7) 0.156(8) Uani 0.5 1 d . . P E 1
O2AA O -0.4367(12) -0.5178(17) 0.4406(11) 0.193(12) Uani 0.5 1 d . . P F 2
C92A C 0.1371(8) -0.2026(8) 0.6452(9) 0.0771(17) Uani 0.35 1 d D . P B 2
H92A H 0.1626 -0.1640 0.6594 0.093 Uiso 0.35 1 calc R . P B 2
C93A C 0.1262(10) -0.3349(8) 0.6482(10) 0.0771(17) Uani 0.35 1 d D . P B 2
H93D H 0.1531 -0.3732 0.6653 0.116 Uiso 0.35 1 calc R . P B 2
H93E H 0.0874 -0.3344 0.6594 0.116 Uiso 0.35 1 calc R . P B 2
H93F H 0.1160 -0.3417 0.6111 0.116 Uiso 0.35 1 calc R . P B 2
C94A C 0.2187(8) -0.2705(12) 0.7006(9) 0.0771(17) Uani 0.35 1 d D . P B 2
H94D H 0.2309 -0.3189 0.7100 0.116 Uiso 0.35 1 calc R . P B 2
H94E H 0.2510 -0.2482 0.6871 0.116 Uiso 0.35 1 calc R . P B 2
H94F H 0.2145 -0.2451 0.7309 0.116 Uiso 0.35 1 calc R . P B 2
C80A C 0.3640(16) -0.1125(17) 0.7011(16) 0.112(3) Uani 0.3 1 d D . P D 2
H80D H 0.4063 -0.1126 0.7242 0.169 Uiso 0.3 1 calc R . P D 2
H80E H 0.3454 -0.1590 0.7006 0.169 Uiso 0.3 1 calc R . P D 2
H80F H 0.3661 -0.1001 0.6665 0.169 Uiso 0.3 1 calc R . P D 2
C79A C 0.3535(16) 0.0143(13) 0.7139(15) 0.112(3) Uani 0.3 1 d D . P D 2
H79D H 0.3964 0.0158 0.7360 0.169 Uiso 0.3 1 calc R . P D 2
H79E H 0.3545 0.0205 0.6782 0.169 Uiso 0.3 1 calc R . P D 2
H79F H 0.3287 0.0518 0.7236 0.169 Uiso 0.3 1 calc R . P D 2
C78A C 0.3276(16) -0.068(2) 0.7773(7) 0.112(3) Uani 0.3 1 d D . P D 2
H78D H 0.3717 -0.0676 0.7967 0.169 Uiso 0.3 1 calc R . P D 2
H78E H 0.3057 -0.0290 0.7891 0.169 Uiso 0.3 1 calc R . P D 2
H78F H 0.3081 -0.1119 0.7827 0.169 Uiso 0.3 1 calc R . P D 2
C34A C -0.5529(17) -0.259(3) 0.4333(9) 0.118(3) Uani 0.25 1 d D . P C 2
H34D H -0.5943 -0.2800 0.4292 0.177 Uiso 0.25 1 calc R . P C 2
H34E H -0.5563 -0.2194 0.4097 0.177 Uiso 0.25 1 calc R . P C 2
H34F H -0.5241 -0.2938 0.4256 0.177 Uiso 0.25 1 calc R . P C 2
C35A C -0.5705(16) -0.1798(19) 0.5062(18) 0.118(3) Uani 0.25 1 d D . P C 2
H35D H -0.5510 -0.1662 0.5417 0.177 Uiso 0.25 1 calc R . P C 2
H35E H -0.5761 -0.1384 0.4842 0.177 Uiso 0.25 1 calc R . P C 2
H35F H -0.6114 -0.2011 0.5040 0.177 Uiso 0.25 1 calc R . P C 2
C36A C -0.5176(17) -0.2944(19) 0.5273(15) 0.118(3) Uani 0.25 1 d D . P C 2
H36D H -0.5015 -0.2759 0.5620 0.177 Uiso 0.25 1 calc R . P C 2
H36E H -0.5576 -0.3181 0.5246 0.177 Uiso 0.25 1 calc R . P C 2
H36F H -0.4874 -0.3276 0.5199 0.177 Uiso 0.25 1 calc R . P C 2
C101 C -0.2471(8) -0.1224(11) 0.3867(4) 0.173(8) Uani 1 1 d D . . . .
H10M H -0.2151 -0.1120 0.3687 0.260 Uiso 1 1 calc GR . . . .
H10N H -0.2801 -0.0867 0.3783 0.260 Uiso 1 1 calc GR . . . .
H10O H -0.2655 -0.1683 0.3760 0.260 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 O5 2.201(4) . ?
Gd1 O4 2.493(4) . ?
Gd1 O18 2.184(5) . ?
Gd1 O13 2.299(7) . ?
Gd1 O12 2.473(7) . ?
Gd1 O16 2.361(6) . ?
Gd1 Mn3A 0.727(4) . ?
Gd1 O14 2.497(4) . ?
Mn2 O5 1.948(4) . ?
Mn2 O8 1.950(4) . ?
Mn2 O7 1.901(4) . ?
Mn2 O10 2.205(4) . ?
Mn2 O6 1.910(4) . ?
Mn2 O14 2.229(4) . ?
Gd1A O8 2.188(4) . ?
Gd1A O1 2.563(4) . ?
Gd1A O17 2.046(4) . ?
Gd1A O11 2.667(6) . ?
Gd1A O15 2.378(5) . ?
Gd1A O13A 2.279(17) . ?
Gd1A O14 2.653(5) . ?
Mn4 Gd1 3.2959(9) 3_556 ?
Mn4 Mn2 3.1857(12) 3_556 ?
Mn4 O7 2.354(4) . ?
Mn4 O6 2.256(4) 3_556 ?
Mn4 O17 1.914(5) . ?
Mn4 O18 1.917(4) 3_556 ?
Mn4 O14 1.925(4) . ?
Mn4 O14 1.901(5) 3_556 ?
Mn1 O1 1.941(5) . ?
Mn1 O4 1.969(5) . ?
Mn1 O3 1.930(5) . ?
Mn1 O13 2.174(6) . ?
Mn1 O2 1.920(5) . ?
Mn1 O13A 2.179(13) . ?
Mn1 O9 2.229(5) . ?
O5 C51 1.370(6) . ?
O5 Mn3A 2.268(5) . ?
O8 C72 1.371(6) . ?
O8 Mn3 2.193(4) . ?
O7 C65 1.345(6) . ?
O10 C92 1.176(9) . ?
O10 C92A 1.177(12) . ?
O6 Mn4 2.256(4) 3_556 ?
O6 C58 1.348(7) . ?
O1 C6 1.350(7) . ?
O1 Mn3 2.346(4) . ?
O17 Mn3 2.170(4) . ?
O17 C103 1.45(2) . ?
O4 C27 1.363(7) . ?
O4 Mn3A 2.295(5) . ?
O18 Mn4 1.917(4) 3_556 ?
O18 C104 1.445(12) . ?
O18 Mn3A 2.319(5) . ?
O3 C20 1.346(8) . ?
O13 Mn3 2.184(7) . ?
O2 C13 1.367(9) . ?
O11 C95 1.191(9) . ?
O11 Mn3 1.998(6) . ?
O12 C98 1.247(10) . ?
O12 Mn3A 1.764(8) . ?
N2 C92 1.391(9) . ?
N2 C94 1.402(10) . ?
N2 C93 1.464(10) . ?
N2 C92A 1.398(12) . ?
N2 C93A 1.438(12) . ?
N2 C94A 1.471(12) . ?
O16 C102 1.390(11) . ?
O16 Mn3A 2.328(7) . ?
C71 C72 1.393(7) . ?
C71 C45 1.526(7) . ?
C71 C70 1.406(8) . ?
C72 C67 1.409(7) . ?
C67 C68 1.387(8) . ?
C67 C66 1.518(7) . ?
O15 Mn3 2.246(5) . ?
O15 C101 1.248(10) . ?
C65 C64 1.404(8) . ?
C65 C60 1.416(7) . ?
C64 C66 1.525(8) . ?
C64 C63 1.382(8) . ?
N4 C95 1.340(9) . ?
N4 C96 1.426(10) . ?
N4 C97 1.416(10) . ?
C51 C46 1.416(7) . ?
C51 C50 1.384(8) . ?
C45 H45 1.0000 . ?
C45 C46 1.519(7) . ?
C45 C28 1.535(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(8) . ?
C46 C47 1.374(8) . ?
C57 C59 1.515(9) . ?
C57 C58 1.396(8) . ?
C57 C56 1.396(8) . ?
C1 C6 1.408(8) . ?
C1 C28 1.529(8) . ?
C1 C2 1.398(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1 C89 1.332(9) . ?
N1 C90 1.429(10) . ?
N1 C91 1.456(9) . ?
C50 C49 1.403(8) . ?
C50 C52 1.526(8) . ?
C60 C59 1.521(8) . ?
C60 C61 1.377(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C62 1.388(9) . ?
C58 C53 1.388(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.402(8) . ?
C69 C70 1.387(8) . ?
C69 C85 1.539(9) . ?
C6 C5 1.427(9) . ?
C27 C26 1.396(8) . ?
C27 C22 1.410(9) . ?
C70 H70 0.9500 . ?
C26 C25 1.412(8) . ?
C26 C28 1.528(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.394(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.395(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(9) . ?
C53 C52 1.523(8) . ?
C53 C54 1.396(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C28 H28 1.0000 . ?
C85 C87 1.537(11) . ?
C85 C88 1.521(11) . ?
C85 C86 1.522(11) . ?
C62 C81 1.536(8) . ?
C5 C7 1.494(10) . ?
C5 C4 1.403(11) . ?
C48 C73 1.533(9) . ?
C56 H56 0.9500 . ?
C56 C55 1.398(10) . ?
C81 C83 1.515(11) . ?
C81 C84 1.522(11) . ?
C81 C82 1.519(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(9) . ?
C13 C8 1.379(14) . ?
C13 C12 1.424(12) . ?
C95 H95 0.9500 . ?
C24 C23 1.372(11) . ?
C24 C41 1.519(11) . ?
C8 C7 1.514(12) . ?
C8 C9 1.391(10) . ?
C22 C23 1.360(11) . ?
C22 C21 1.536(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C73 C75 1.508(12) . ?
C73 C74 1.534(12) . ?
C73 C76 1.516(11) . ?
C23 H23 0.9500 . ?
C20 C15 1.405(11) . ?
C20 C19 1.394(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(11) . ?
C3 C29 1.547(11) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.388(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.409(12) . ?
C16 C17 1.368(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C15 C14 1.540(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(15) . ?
C17 C18 1.406(12) . ?
C17 C37 1.561(12) . ?
C77 C55 1.525(9) . ?
C77 C78 1.515(14) . ?
C77 C79 1.525(14) . ?
C77 C80 1.541(14) . ?
C77 C80A 1.551(18) . ?
C77 C79A 1.577(18) . ?
C77 C78A 1.536(17) . ?
C19 C18 1.422(11) . ?
C19 C21 1.536(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C18 H18 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C12 C14 1.432(15) . ?
C12 C11 1.411(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 C32 1.462(14) . ?
C29 C31 1.505(15) . ?
C29 C30 1.523(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.344(16) . ?
C10 C33 1.547(12) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C37 C39 1.551(15) . ?
C37 C38 1.513(15) . ?
C37 C40 1.569(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C92 H92 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C89 H89 0.9500 . ?
C89 O9 1.226(9) . ?
C33 C35 1.562(14) . ?
C33 C34 1.548(15) . ?
C33 C36 1.521(14) . ?
C33 C34A 1.526(18) . ?
C33 C35A 1.558(18) . ?
C33 C36A 1.553(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C41 C44 1.530(15) . ?
C41 C42 1.498(14) . ?
C41 C43 1.601(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C98 H98 0.9500 . ?
C98 N3 1.337(11) . ?
N3 C99 1.435(11) . ?
N3 C100 1.448(10) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
O13A Mn3A 2.224(16) . ?
O3AA N0AA 1.295(13) . ?
O14 Mn4 1.901(5) 3_556 ?
O0AA N0AA 1.325(14) . ?
N0AA O1AA 1.356(14) . ?
C92A H92A 0.9500 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C101 H10O 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
O5 Gd1 O4 87.17(13) . . ?
O5 Gd1 O13 107.83(19) . . ?
O5 Gd1 O12 81.94(19) . . ?
O5 Gd1 O16 164.4(2) . . ?
O5 Gd1 O14 74.46(13) . . ?
O4 Gd1 O14 131.67(15) . . ?
O18 Gd1 O5 90.70(15) . . ?
O18 Gd1 O4 157.39(16) . . ?
O18 Gd1 O13 131.04(19) . . ?
O18 Gd1 O12 81.4(2) . . ?
O18 Gd1 O16 89.2(2) . . ?
O18 Gd1 O14 68.78(16) . . ?
O13 Gd1 O4 70.62(18) . . ?
O13 Gd1 O12 144.5(2) . . ?
O13 Gd1 O16 83.7(3) . . ?
O13 Gd1 O14 73.26(18) . . ?
O12 Gd1 O4 76.05(19) . . ?
O12 Gd1 O14 141.19(19) . . ?
O16 Gd1 O4 86.93(18) . . ?
O16 Gd1 O12 82.7(2) . . ?
O16 Gd1 O14 119.79(19) . . ?
Mn3A Gd1 O5 85.9(3) . . ?
Mn3A Gd1 O4 66.0(3) . . ?
Mn3A Gd1 O18 91.4(3) . . ?
Mn3A Gd1 O13 133.6(3) . . ?
Mn3A Gd1 O12 10.9(3) . . ?
Mn3A Gd1 O16 78.6(3) . . ?
Mn3A Gd1 O14 151.5(3) . . ?
O5 Mn2 O8 89.24(15) . . ?
O5 Mn2 O10 93.06(15) . . ?
O5 Mn2 O14 85.87(15) . . ?
O8 Mn2 O10 95.36(15) . . ?
O8 Mn2 O14 90.74(16) . . ?
O7 Mn2 O5 170.50(16) . . ?
O7 Mn2 O8 89.45(15) . . ?
O7 Mn2 O10 96.43(15) . . ?
O7 Mn2 O6 91.01(16) . . ?
O7 Mn2 O14 84.74(15) . . ?
O10 Mn2 O14 173.79(16) . . ?
O6 Mn2 O5 88.80(16) . . ?
O6 Mn2 O8 170.85(16) . . ?
O6 Mn2 O10 93.67(15) . . ?
O6 Mn2 O14 80.20(16) . . ?
O8 Gd1A O1 87.96(13) . . ?
O8 Gd1A O11 78.19(15) . . ?
O8 Gd1A O15 151.9(3) . . ?
O8 Gd1A O13A 110.6(4) . . ?
O8 Gd1A O14 75.31(13) . . ?
O1 Gd1A O11 74.10(15) . . ?
O1 Gd1A O14 133.02(14) . . ?
O17 Gd1A O8 91.87(16) . . ?
O17 Gd1A O1 154.98(18) . . ?
O17 Gd1A O11 81.37(16) . . ?
O17 Gd1A O15 85.87(18) . . ?
O17 Gd1A O13A 127.8(4) . . ?
O17 Gd1A O14 70.60(16) . . ?
O15 Gd1A O1 82.64(16) . . ?
O15 Gd1A O11 73.7(3) . . ?
O15 Gd1A O14 129.4(2) . . ?
O13A Gd1A O1 75.0(4) . . ?
O13A Gd1A O11 147.5(4) . . ?
O13A Gd1A O15 92.6(4) . . ?
O13A Gd1A O14 70.8(4) . . ?
O14 Gd1A O11 140.31(15) . . ?
Mn2 Mn4 Gd1 62.53(2) 3_556 3_556 ?
O7 Mn4 Gd1 92.57(9) . 3_556 ?
O7 Mn4 Mn2 139.54(10) . 3_556 ?
O6 Mn4 Gd1 84.35(9) 3_556 3_556 ?
O6 Mn4 Mn2 36.27(10) 3_556 3_556 ?
O6 Mn4 O7 175.79(14) 3_556 . ?
O17 Mn4 Gd1 135.73(14) . 3_556 ?
O17 Mn4 Mn2 127.74(14) . 3_556 ?
O17 Mn4 O7 92.55(16) . . ?
O17 Mn4 O6 91.66(16) . 3_556 ?
O17 Mn4 O18 97.3(2) . 3_556 ?
O17 Mn4 O14 91.93(19) . . ?
O18 Mn4 Gd1 39.38(14) 3_556 3_556 ?
O18 Mn4 Mn2 91.48(13) 3_556 3_556 ?
O18 Mn4 O7 86.05(16) 3_556 . ?
O18 Mn4 O6 93.34(17) 3_556 3_556 ?
O18 Mn4 O14 164.3(2) 3_556 . ?
O14 Mn4 Gd1 132.28(14) . 3_556 ?
O14 Mn4 Gd1 48.88(13) 3_556 3_556 ?
O14 Mn4 Mn2 92.89(13) . 3_556 ?
O14 Mn4 Mn2 43.44(12) 3_556 3_556 ?
O14 Mn4 O7 80.84(15) . . ?
O14 Mn4 O7 96.10(15) 3_556 . ?
O14 Mn4 O6 79.70(15) 3_556 3_556 ?
O14 Mn4 O6 99.10(15) . 3_556 ?
O14 Mn4 O17 170.04(19) 3_556 . ?
O14 Mn4 O18 88.21(19) 3_556 3_556 ?
O14 Mn4 O14 84.62(16) 3_556 . ?
O1 Mn1 O4 89.66(18) . . ?
O1 Mn1 O13 78.2(2) . . ?
O1 Mn1 O13A 91.6(5) . . ?
O1 Mn1 O9 95.7(2) . . ?
O4 Mn1 O13 83.9(2) . . ?
O4 Mn1 O13A 70.4(4) . . ?
O4 Mn1 O9 93.3(2) . . ?
O3 Mn1 O1 172.87(17) . . ?
O3 Mn1 O4 89.7(2) . . ?
O3 Mn1 O13 94.7(2) . . ?
O3 Mn1 O13A 81.5(5) . . ?
O3 Mn1 O9 91.4(2) . . ?
O13 Mn1 O9 173.3(2) . . ?
O2 Mn1 O1 90.9(2) . . ?
O2 Mn1 O4 172.53(19) . . ?
O2 Mn1 O3 88.9(3) . . ?
O2 Mn1 O13 88.9(2) . . ?
O2 Mn1 O13A 102.1(4) . . ?
O2 Mn1 O9 94.1(2) . . ?
O13A Mn1 O9 162.1(4) . . ?
Gd1 O5 Mn3A 18.65(11) . . ?
Mn2 O5 Gd1 108.25(16) . . ?
Mn2 O5 Mn3A 126.3(2) . . ?
C51 O5 Gd1 135.2(3) . . ?
C51 O5 Mn2 116.5(3) . . ?
C51 O5 Mn3A 117.2(3) . . ?
Mn2 O8 Gd1A 107.66(16) . . ?
Mn2 O8 Mn3 124.86(18) . . ?
C72 O8 Mn2 118.0(3) . . ?
C72 O8 Gd1A 134.1(3) . . ?
C72 O8 Mn3 117.1(3) . . ?
Mn2 O7 Mn4 95.25(14) . . ?
C65 O7 Mn2 115.9(3) . . ?
C65 O7 Mn4 148.8(3) . . ?
C92 O10 Mn2 149.1(6) . . ?
C92A O10 Mn2 149.6(8) . . ?
Mn2 O6 Mn4 99.43(16) . 3_556 ?
C58 O6 Mn2 121.4(3) . . ?
C58 O6 Mn4 139.2(3) . 3_556 ?
Mn1 O1 Gd1A 92.51(17) . . ?
Mn1 O1 Mn3 105.35(19) . . ?
C6 O1 Gd1A 149.1(4) . . ?
C6 O1 Mn1 118.3(3) . . ?
C6 O1 Mn3 135.0(4) . . ?
Mn4 O17 Gd1A 109.2(2) . . ?
Mn4 O17 Mn3 125.2(2) . . ?
C103 O17 Gd1A 128.9(10) . . ?
C103 O17 Mn4 121.2(9) . . ?
C103 O17 Mn3 113.6(9) . . ?
Mn1 O4 Gd1 100.10(17) . . ?
Mn1 O4 Mn3A 113.9(2) . . ?
C27 O4 Gd1 144.5(4) . . ?
C27 O4 Mn1 114.6(3) . . ?
C27 O4 Mn3A 128.5(4) . . ?
Mn3A O4 Gd1 16.82(11) . . ?
Gd1 O18 Mn3A 18.26(10) . . ?
Mn4 O18 Gd1 106.8(2) 3_556 . ?
Mn4 O18 Mn3A 123.4(2) 3_556 . ?
C104 O18 Gd1 129.2(6) . . ?
C104 O18 Mn4 122.7(6) . 3_556 ?
C104 O18 Mn3A 113.8(6) . . ?
C20 O3 Mn1 121.4(4) . . ?
Mn1 O13 Gd1 100.4(3) . . ?
Mn1 O13 Mn3 103.3(3) . . ?
Mn3 O13 Gd1 119.5(3) . . ?
C13 O2 Mn1 117.7(4) . . ?
C95 O11 Gd1A 134.4(5) . . ?
C95 O11 Mn3 131.8(5) . . ?
C98 O12 Gd1 132.9(6) . . ?
C98 O12 Mn3A 130.9(7) . . ?
Mn3A O12 Gd1 4.46(12) . . ?
C92 N2 C94 123.1(8) . . ?
C92 N2 C93 116.1(7) . . ?
C94 N2 C93 120.9(8) . . ?
C92A N2 C93A 128.0(12) . . ?
C92A N2 C94A 113.9(12) . . ?
C93A N2 C94A 117.7(13) . . ?
C102 O16 Gd1 141.9(7) . . ?
C102 O16 Mn3A 130.4(7) . . ?
Mn3A O16 Gd1 17.82(11) . . ?
C72 C71 C45 118.9(5) . . ?
C72 C71 C70 118.0(5) . . ?
C70 C71 C45 123.1(5) . . ?
O8 C72 C71 119.3(4) . . ?
O8 C72 C67 119.2(5) . . ?
C71 C72 C67 121.5(5) . . ?
C72 C67 C66 120.1(5) . . ?
C68 C67 C72 117.8(5) . . ?
C68 C67 C66 122.0(5) . . ?
C101 O15 Gd1A 143.6(10) . . ?
C101 O15 Mn3 138.4(11) . . ?
O7 C65 C64 120.7(5) . . ?
O7 C65 C60 119.8(5) . . ?
C64 C65 C60 119.3(5) . . ?
C65 C64 C66 120.2(5) . . ?
C63 C64 C65 119.0(5) . . ?
C63 C64 C66 120.6(5) . . ?
C95 N4 C96 118.5(8) . . ?
C95 N4 C97 122.4(7) . . ?
C97 N4 C96 119.1(8) . . ?
O5 C51 C46 118.5(5) . . ?
O5 C51 C50 119.2(5) . . ?
C50 C51 C46 122.2(5) . . ?
C71 C45 H45 106.5 . . ?
C71 C45 C28 112.5(4) . . ?
C46 C45 C71 111.0(4) . . ?
C46 C45 H45 106.5 . . ?
C46 C45 C28 113.4(4) . . ?
C28 C45 H45 106.5 . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C69 122.8(5) . . ?
C69 C68 H68 118.6 . . ?
C51 C46 C45 118.6(4) . . ?
C47 C46 C51 117.8(5) . . ?
C47 C46 C45 123.5(5) . . ?
C58 C57 C59 121.3(5) . . ?
C56 C57 C59 120.5(5) . . ?
C56 C57 C58 118.2(6) . . ?
C6 C1 C28 124.7(5) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 C28 116.5(5) . . ?
C67 C66 C64 112.6(5) . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C64 C66 H66A 109.1 . . ?
C64 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C89 N1 C90 121.9(7) . . ?
C89 N1 C91 117.8(7) . . ?
C90 N1 C91 120.3(6) . . ?
C51 C50 C49 117.6(5) . . ?
C51 C50 C52 122.0(5) . . ?
C49 C50 C52 120.4(5) . . ?
C65 C60 C59 120.3(5) . . ?
C61 C60 C65 119.0(5) . . ?
C61 C60 C59 120.7(5) . . ?
C57 C59 C60 113.5(4) . . ?
C57 C59 H59A 108.9 . . ?
C57 C59 H59B 108.9 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C60 C61 H61 118.5 . . ?
C60 C61 C62 123.0(5) . . ?
C62 C61 H61 118.5 . . ?
O6 C58 C57 118.2(5) . . ?
O6 C58 C53 120.2(5) . . ?
C53 C58 C57 121.5(5) . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.3(5) . . ?
C48 C47 H47 118.8 . . ?
C68 C69 C85 119.7(6) . . ?
C70 C69 C68 117.4(5) . . ?
C70 C69 C85 122.8(6) . . ?
O1 C6 C1 121.6(5) . . ?
O1 C6 C5 119.6(6) . . ?
C1 C6 C5 118.7(6) . . ?
O4 C27 C26 121.3(5) . . ?
O4 C27 C22 119.4(6) . . ?
C26 C27 C22 119.3(6) . . ?
C71 C70 H70 118.8 . . ?
C69 C70 C71 122.4(5) . . ?
C69 C70 H70 118.8 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 C28 126.7(5) . . ?
C25 C26 C28 114.4(5) . . ?
C64 C63 H63 118.6 . . ?
C64 C63 C62 122.9(6) . . ?
C62 C63 H63 118.6 . . ?
C50 C49 H49 118.9 . . ?
C48 C49 C50 122.1(5) . . ?
C48 C49 H49 118.9 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25 119.2 . . ?
C58 C53 C52 121.5(5) . . ?
C58 C53 C54 118.3(6) . . ?
C54 C53 C52 120.2(6) . . ?
C50 C52 H52A 109.0 . . ?
C50 C52 H52B 109.0 . . ?
C53 C52 C50 112.8(5) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C45 C28 H28 105.0 . . ?
C1 C28 C45 115.0(4) . . ?
C1 C28 H28 105.0 . . ?
C26 C28 C45 114.6(5) . . ?
C26 C28 C1 111.0(4) . . ?
C26 C28 H28 105.0 . . ?
C87 C85 C69 108.8(6) . . ?
C88 C85 C69 111.0(6) . . ?
C88 C85 C87 109.6(7) . . ?
C88 C85 C86 107.1(7) . . ?
C86 C85 C69 112.6(6) . . ?
C86 C85 C87 107.7(7) . . ?
C61 C62 C63 116.8(5) . . ?
C61 C62 C81 120.4(6) . . ?
C63 C62 C81 122.8(6) . . ?
C6 C5 C7 121.8(7) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 C7 118.7(6) . . ?
C47 C48 C73 120.1(6) . . ?
C49 C48 C47 117.8(5) . . ?
C49 C48 C73 122.1(6) . . ?
C57 C56 H56 119.1 . . ?
C57 C56 C55 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C83 C81 C62 108.5(6) . . ?
C83 C81 C84 108.3(7) . . ?
C83 C81 C82 107.7(7) . . ?
C84 C81 C62 112.1(6) . . ?
C82 C81 C62 111.5(6) . . ?
C82 C81 C84 108.5(7) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
O2 C13 C8 120.6(7) . . ?
O2 C13 C12 116.1(9) . . ?
C8 C13 C12 123.3(7) . . ?
O11 C95 N4 125.6(7) . . ?
O11 C95 H95 117.2 . . ?
N4 C95 H95 117.2 . . ?
C25 C24 C41 121.0(7) . . ?
C23 C24 C25 117.4(7) . . ?
C23 C24 C41 121.6(7) . . ?
C13 C8 C7 122.1(7) . . ?
C13 C8 C9 117.3(9) . . ?
C9 C8 C7 120.5(10) . . ?
C27 C22 C21 121.2(7) . . ?
C23 C22 C27 119.3(6) . . ?
C23 C22 C21 119.5(7) . . ?
C5 C7 C8 113.5(6) . . ?
C5 C7 H7A 108.9 . . ?
C5 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C48 C73 C74 108.8(6) . . ?
C75 C73 C48 109.1(7) . . ?
C75 C73 C74 109.9(7) . . ?
C75 C73 C76 109.8(8) . . ?
C76 C73 C48 111.3(6) . . ?
C76 C73 C74 108.0(7) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 C24 123.6(7) . . ?
C22 C23 H23 118.2 . . ?
O3 C20 C15 119.9(8) . . ?
O3 C20 C19 120.1(7) . . ?
C19 C20 C15 119.9(7) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.6(6) . . ?
C3 C4 H4 118.7 . . ?
C2 C3 C29 120.2(7) . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C29 123.2(7) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(6) . . ?
C55 C54 H54 118.9 . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C17 C16 C15 123.0(8) . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C20 C15 C16 118.0(10) . . ?
C20 C15 C14 120.2(7) . . ?
C16 C15 C14 121.7(8) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(11) . . ?
C10 C9 H9 119.2 . . ?
C16 C17 C18 119.3(8) . . ?
C16 C17 C37 124.0(8) . . ?
C18 C17 C37 116.7(10) . . ?
C55 C77 C79 108.3(8) . . ?
C55 C77 C80 112.8(9) . . ?
C55 C77 C80A 110.5(16) . . ?
C55 C77 C79A 106.7(14) . . ?
C55 C77 C78A 115.7(14) . . ?
C78 C77 C55 109.2(7) . . ?
C78 C77 C79 111.2(11) . . ?
C78 C77 C80 107.6(11) . . ?
C79 C77 C80 107.7(10) . . ?
C80A C77 C79A 104.6(17) . . ?
C78A C77 C80A 111.6(19) . . ?
C78A C77 C79A 107.0(17) . . ?
C20 C19 C18 120.8(8) . . ?
C20 C19 C21 121.4(7) . . ?
C18 C19 C21 117.9(9) . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C17 C18 C19 118.9(10) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
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 . . ?
C56 C55 C77 121.0(6) . . ?
C54 C55 C56 117.9(6) . . ?
C54 C55 C77 121.1(7) . . ?
C13 C12 C14 124.3(7) . . ?
C11 C12 C13 115.8(10) . . ?
C11 C12 C14 119.9(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C22 C21 C19 113.0(6) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C19 C21 H21A 109.0 . . ?
C19 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C32 C29 C3 109.9(8) . . ?
C32 C29 C31 106.6(12) . . ?
C32 C29 C30 106.0(11) . . ?
C31 C29 C3 111.9(9) . . ?
C31 C29 C30 111.9(13) . . ?
C30 C29 C3 110.2(8) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C12 C14 C15 114.1(7) . . ?
C12 C14 H14A 108.7 . . ?
C12 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C12 C11 H11 118.3 . . ?
C10 C11 C12 123.4(9) . . ?
C10 C11 H11 118.3 . . ?
C9 C10 C33 120.6(12) . . ?
C11 C10 C9 118.4(8) . . ?
C11 C10 C33 120.9(10) . . ?
N4 C96 H96A 109.5 . . ?
N4 C96 H96B 109.5 . . ?
N4 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N4 C97 H97A 109.5 . . ?
N4 C97 H97B 109.5 . . ?
N4 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C17 C37 C40 108.8(8) . . ?
C39 C37 C17 111.5(8) . . ?
C39 C37 C40 104.8(11) . . ?
C38 C37 C17 111.1(10) . . ?
C38 C37 C39 111.0(8) . . ?
C38 C37 C40 109.4(9) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C92 N2 124.5(9) . . ?
O10 C92 H92 117.7 . . ?
N2 C92 H92 117.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C89 H89 117.7 . . ?
O9 C89 N1 124.5(9) . . ?
O9 C89 H89 117.7 . . ?
C10 C33 C35 106.7(10) . . ?
C10 C33 C34 112.2(10) . . ?
C10 C33 C35A 109.7(17) . . ?
C10 C33 C36A 106.6(15) . . ?
C34 C33 C35 108.1(11) . . ?
C36 C33 C10 108.9(9) . . ?
C36 C33 C35 108.7(11) . . ?
C36 C33 C34 112.0(12) . . ?
C34A C33 C10 107.7(16) . . ?
C34A C33 C35A 114.8(19) . . ?
C34A C33 C36A 112(2) . . ?
C36A C33 C35A 106(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C94 H94A 109.5 . . ?
N2 C94 H94B 109.5 . . ?
N2 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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 . . ?
N2 C93 H93A 109.5 . . ?
N2 C93 H93B 109.5 . . ?
N2 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C90 H90A 109.5 . . ?
N1 C90 H90B 109.5 . . ?
N1 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C24 C41 C44 114.4(8) . . ?
C24 C41 C43 103.5(9) . . ?
C44 C41 C43 108.6(9) . . ?
C42 C41 C24 111.9(8) . . ?
C42 C41 C44 110.5(11) . . ?
C42 C41 C43 107.4(11) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C98 H98 119.1 . . ?
O12 C98 N3 121.8(9) . . ?
N3 C98 H98 119.1 . . ?
C98 N3 C99 117.1(8) . . ?
C98 N3 C100 119.3(8) . . ?
C99 N3 C100 122.2(8) . . ?
O18 C104 H10A 109.5 . . ?
O18 C104 H10B 109.5 . . ?
O18 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O16 C102 H10D 109.5 . . ?
O16 C102 H10E 109.5 . . ?
O16 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N3 C99 H99A 109.5 . . ?
N3 C99 H99B 109.5 . . ?
N3 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O8 Mn3 O1 93.58(14) . . ?
O8 Mn3 O15 172.7(3) . . ?
O17 Mn3 O8 88.50(16) . . ?
O17 Mn3 O1 170.54(19) . . ?
O17 Mn3 O13 100.5(2) . . ?
O17 Mn3 O15 86.41(19) . . ?
O13 Mn3 O8 100.9(2) . . ?
O13 Mn3 O1 70.0(2) . . ?
O13 Mn3 O15 75.0(3) . . ?
O11 Mn3 O8 94.66(19) . . ?
O11 Mn3 O1 92.67(19) . . ?
O11 Mn3 O17 96.36(19) . . ?
O11 Mn3 O13 157.3(2) . . ?
O11 Mn3 O15 91.1(3) . . ?
O15 Mn3 O1 90.61(17) . . ?
N3 C100 H10G 109.5 . . ?
N3 C100 H10H 109.5 . . ?
N3 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
O17 C103 H10J 109.5 . . ?
O17 C103 H10K 109.5 . . ?
O17 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Mn1 O13A Gd1A 94.8(6) . . ?
Mn1 O13A Mn3A 108.7(6) . . ?
Mn3A O13A Gd1A 119.8(7) . . ?
Gd1 Mn3A O5 75.5(3) . . ?
Gd1 Mn3A O4 97.2(3) . . ?
Gd1 Mn3A O18 70.3(3) . . ?
Gd1 Mn3A O12 164.7(4) . . ?
Gd1 Mn3A O16 83.6(3) . . ?
O5 Mn3A O4 90.59(18) . . ?
O5 Mn3A O18 85.70(18) . . ?
O5 Mn3A O16 159.1(3) . . ?
O4 Mn3A O18 167.5(3) . . ?
O4 Mn3A O16 92.5(2) . . ?
O18 Mn3A O16 86.9(2) . . ?
O12 Mn3A O5 98.5(3) . . ?
O12 Mn3A O4 96.9(3) . . ?
O12 Mn3A O18 95.4(3) . . ?
O12 Mn3A O16 101.7(3) . . ?
O12 Mn3A O13A 155.1(5) . . ?
O13A Mn3A O5 97.7(5) . . ?
O13A Mn3A O4 64.1(4) . . ?
O13A Mn3A O18 104.5(4) . . ?
O13A Mn3A O16 65.4(5) . . ?
Mn2 O14 Gd1 90.62(14) . . ?
Mn2 O14 Gd1A 86.00(14) . . ?
Mn4 O14 Gd1 163.6(2) . . ?
Mn4 O14 Gd1 96.13(19) 3_556 . ?
Mn4 O14 Mn2 98.74(18) . . ?
Mn4 O14 Mn2 100.66(18) 3_556 . ?
Mn4 O14 Gd1A 88.21(18) . . ?
Mn4 O14 Gd1A 171.8(2) 3_556 . ?
Mn4 O14 Mn4 95.38(16) 3_556 . ?
C89 O9 Mn1 147.3(6) . . ?
O3AA N0AA O0AA 128(2) . . ?
O3AA N0AA O1AA 117.1(18) . . ?
O0AA N0AA O1AA 114.2(17) . . ?
O10 C92A N2 123.8(13) . . ?
O10 C92A H92A 118.1 . . ?
N2 C92A H92A 118.1 . . ?
N2 C93A H93D 109.5 . . ?
N2 C93A H93E 109.5 . . ?
N2 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
N2 C94A H94D 109.5 . . ?
N2 C94A H94E 109.5 . . ?
N2 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C77 C80A H80D 109.5 . . ?
C77 C80A H80E 109.5 . . ?
C77 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77 C78A H78D 109.5 . . ?
C77 C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O15 C101 H10M 109.5 . . ?
O15 C101 H10N 109.5 . . ?
O15 C101 H10O 109.5 . . ?
H10M C101 H10N 109.5 . . ?
H10M C101 H10O 109.5 . . ?
H10N C101 H10O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O5 C51 C46 86.9(6) . . . . ?
Gd1 O5 C51 C50 -94.3(6) . . . . ?
Gd1 O4 C27 C26 -104.1(7) . . . . ?
Gd1 O4 C27 C22 79.1(8) . . . . ?
Gd1 O12 C98 N3 178.4(7) . . . . ?
Gd1 O12 Mn3A O5 65.4(16) . . . . ?
Gd1 O12 Mn3A O4 157.0(18) . . . . ?
Gd1 O12 Mn3A O18 -21.0(16) . . . . ?
Gd1 O12 Mn3A O16 -108.9(17) . . . . ?
Mn2 O5 C51 C46 -90.2(5) . . . . ?
Mn2 O5 C51 C50 88.6(5) . . . . ?
Mn2 O8 C72 C71 89.9(5) . . . . ?
Mn2 O8 C72 C67 -90.0(5) . . . . ?
Mn2 O7 C65 C64 88.9(5) . . . . ?
Mn2 O7 C65 C60 -87.0(5) . . . . ?
Mn2 O10 C92 N2 175.3(5) . . . . ?
Mn2 O10 C92A N2 -175.2(5) . . . . ?
Mn2 O6 C58 C57 88.6(5) . . . . ?
Mn2 O6 C58 C53 -90.2(6) . . . . ?
Gd1A O8 C72 C71 -83.3(6) . . . . ?
Gd1A O8 C72 C67 96.7(5) . . . . ?
Gd1A O1 C6 C1 94.7(8) . . . . ?
Gd1A O1 C6 C5 -86.4(8) . . . . ?
Gd1A O11 C95 N4 160.7(5) . . . . ?
Mn4 O7 C65 C64 -93.7(7) . . . . ?
Mn4 O7 C65 C60 90.4(8) . . . . ?
Mn4 O6 C58 C57 -90.8(7) 3_556 . . . ?
Mn4 O6 C58 C53 90.5(6) 3_556 . . . ?
Mn1 O1 C6 C1 -91.1(6) . . . . ?
Mn1 O1 C6 C5 87.8(6) . . . . ?
Mn1 O4 C27 C26 88.9(5) . . . . ?
Mn1 O4 C27 C22 -88.0(6) . . . . ?
Mn1 O3 C20 C15 -91.5(8) . . . . ?
Mn1 O3 C20 C19 89.2(9) . . . . ?
Mn1 O2 C13 C8 -87.0(8) . . . . ?
Mn1 O2 C13 C12 91.2(7) . . . . ?
O5 Gd1 Mn3A O4 -88.73(18) . . . . ?
O5 Gd1 Mn3A O18 90.60(15) . . . . ?
O5 Gd1 Mn3A O12 68.3(17) . . . . ?
O5 Gd1 Mn3A O16 179.5(2) . . . . ?
O5 C51 C46 C45 2.0(7) . . . . ?
O5 C51 C46 C47 178.7(5) . . . . ?
O5 C51 C50 C49 -178.7(5) . . . . ?
O5 C51 C50 C52 1.0(8) . . . . ?
O8 C72 C67 C68 -176.3(5) . . . . ?
O8 C72 C67 C66 5.6(7) . . . . ?
O7 C65 C64 C66 -0.3(8) . . . . ?
O7 C65 C64 C63 -175.8(5) . . . . ?
O7 C65 C60 C59 -1.0(8) . . . . ?
O7 C65 C60 C61 177.6(5) . . . . ?
O6 C58 C53 C52 5.4(9) . . . . ?
O6 C58 C53 C54 -176.1(5) . . . . ?
O1 C6 C5 C7 -3.9(10) . . . . ?
O1 C6 C5 C4 176.5(6) . . . . ?
O4 Gd1 Mn3A O5 88.73(18) . . . . ?
O4 Gd1 Mn3A O18 179.33(19) . . . . ?
O4 Gd1 Mn3A O12 157.0(18) . . . . ?
O4 Gd1 Mn3A O16 -91.7(2) . . . . ?
O4 C27 C26 C25 -177.4(5) . . . . ?
O4 C27 C26 C28 -2.0(8) . . . . ?
O4 C27 C22 C23 176.7(6) . . . . ?
O4 C27 C22 C21 -1.6(9) . . . . ?
O18 Gd1 Mn3A O5 -90.60(15) . . . . ?
O18 Gd1 Mn3A O4 -179.33(19) . . . . ?
O18 Gd1 Mn3A O12 -22.3(17) . . . . ?
O18 Gd1 Mn3A O16 88.9(2) . . . . ?
O3 C20 C15 C16 -175.2(7) . . . . ?
O3 C20 C15 C14 8.5(12) . . . . ?
O3 C20 C19 C18 175.4(7) . . . . ?
O3 C20 C19 C21 -6.0(11) . . . . ?
O13 Gd1 Mn3A O5 110.8(4) . . . . ?
O13 Gd1 Mn3A O4 22.1(5) . . . . ?
O13 Gd1 Mn3A O18 -158.6(4) . . . . ?
O13 Gd1 Mn3A O12 179(100) . . . . ?
O13 Gd1 Mn3A O16 -69.7(4) . . . . ?
O2 C13 C8 C7 0.8(10) . . . . ?
O2 C13 C8 C9 -179.2(6) . . . . ?
O2 C13 C12 C14 -1.5(11) . . . . ?
O2 C13 C12 C11 -179.8(6) . . . . ?
O12 Gd1 Mn3A O5 -68.3(17) . . . . ?
O12 Gd1 Mn3A O4 -157.0(18) . . . . ?
O12 Gd1 Mn3A O18 22.3(17) . . . . ?
O12 Gd1 Mn3A O16 111.2(17) . . . . ?
O12 C98 N3 C99 -176.2(9) . . . . ?
O12 C98 N3 C100 -9.2(15) . . . . ?
O16 Gd1 Mn3A O5 -179.5(2) . . . . ?
O16 Gd1 Mn3A O4 91.7(2) . . . . ?
O16 Gd1 Mn3A O18 -88.9(2) . . . . ?
O16 Gd1 Mn3A O12 -111.2(17) . . . . ?
C71 C72 C67 C68 3.8(8) . . . . ?
C71 C72 C67 C66 -174.3(5) . . . . ?
C71 C45 C46 C51 96.4(5) . . . . ?
C71 C45 C46 C47 -80.0(6) . . . . ?
C71 C45 C28 C1 -47.3(6) . . . . ?
C71 C45 C28 C26 -177.8(4) . . . . ?
C72 C71 C45 C46 -94.1(5) . . . . ?
C72 C71 C45 C28 137.6(5) . . . . ?
C72 C71 C70 C69 -0.1(8) . . . . ?
C72 C67 C68 C69 -3.0(9) . . . . ?
C72 C67 C66 C64 88.2(6) . . . . ?
C67 C68 C69 C70 0.8(9) . . . . ?
C67 C68 C69 C85 178.4(6) . . . . ?
C65 C64 C66 C67 -94.1(6) . . . . ?
C65 C64 C63 C62 -1.4(9) . . . . ?
C65 C60 C59 C57 95.0(6) . . . . ?
C65 C60 C61 C62 -2.2(9) . . . . ?
C64 C65 C60 C59 -177.0(5) . . . . ?
C64 C65 C60 C61 1.6(8) . . . . ?
C64 C63 C62 C61 0.9(9) . . . . ?
C64 C63 C62 C81 -176.6(6) . . . . ?
C51 C46 C47 C48 -1.4(9) . . . . ?
C51 C50 C49 C48 1.4(10) . . . . ?
C51 C50 C52 C53 -93.2(7) . . . . ?
C45 C71 C72 O8 -4.1(7) . . . . ?
C45 C71 C72 C67 175.9(5) . . . . ?
C45 C71 C70 C69 -178.2(5) . . . . ?
C45 C46 C47 C48 175.1(5) . . . . ?
C68 C67 C66 C64 -89.8(7) . . . . ?
C68 C69 C70 C71 0.8(9) . . . . ?
C68 C69 C85 C87 -72.1(8) . . . . ?
C68 C69 C85 C88 167.2(6) . . . . ?
C68 C69 C85 C86 47.2(9) . . . . ?
C46 C51 C50 C49 0.0(8) . . . . ?
C46 C51 C50 C52 179.8(5) . . . . ?
C46 C45 C28 C1 -174.3(5) . . . . ?
C46 C45 C28 C26 55.2(6) . . . . ?
C46 C47 C48 C49 2.7(10) . . . . ?
C46 C47 C48 C73 -179.0(6) . . . . ?
C57 C58 C53 C52 -173.3(5) . . . . ?
C57 C58 C53 C54 5.2(9) . . . . ?
C57 C56 C55 C54 2.5(11) . . . . ?
C57 C56 C55 C77 -176.6(6) . . . . ?
C1 C6 C5 C7 175.0(6) . . . . ?
C1 C6 C5 C4 -4.6(10) . . . . ?
C1 C2 C3 C4 -1.9(12) . . . . ?
C1 C2 C3 C29 178.3(7) . . . . ?
C66 C67 C68 C69 175.0(6) . . . . ?
C66 C64 C63 C62 -176.9(5) . . . . ?
N1 C89 O9 Mn1 -173.2(7) . . . . ?
C50 C51 C46 C45 -176.7(5) . . . . ?
C50 C51 C46 C47 0.0(8) . . . . ?
C50 C49 C48 C47 -2.7(10) . . . . ?
C50 C49 C48 C73 179.0(7) . . . . ?
C60 C65 C64 C66 175.6(5) . . . . ?
C60 C65 C64 C63 0.1(8) . . . . ?
C60 C61 C62 C63 1.0(9) . . . . ?
C60 C61 C62 C81 178.6(6) . . . . ?
C59 C57 C58 O6 -4.8(8) . . . . ?
C59 C57 C58 C53 173.9(5) . . . . ?
C59 C57 C56 C55 -177.9(6) . . . . ?
C59 C60 C61 C62 176.4(6) . . . . ?
C61 C60 C59 C57 -83.5(6) . . . . ?
C61 C62 C81 C83 -77.9(8) . . . . ?
C61 C62 C81 C84 162.5(7) . . . . ?
C61 C62 C81 C82 40.6(9) . . . . ?
C58 C57 C59 C60 -87.4(6) . . . . ?
C58 C57 C56 C55 0.7(9) . . . . ?
C58 C53 C52 C50 85.3(7) . . . . ?
C58 C53 C54 C55 -1.8(10) . . . . ?
C47 C48 C73 C75 -66.5(9) . . . . ?
C47 C48 C73 C74 53.4(9) . . . . ?
C47 C48 C73 C76 172.2(8) . . . . ?
C6 C1 C28 C45 -52.7(8) . . . . ?
C6 C1 C28 C26 79.5(6) . . . . ?
C6 C1 C2 C3 -0.5(10) . . . . ?
C6 C5 C7 C8 -88.6(8) . . . . ?
C6 C5 C4 C3 2.2(12) . . . . ?
C27 C26 C25 C24 1.2(9) . . . . ?
C27 C26 C28 C45 46.7(7) . . . . ?
C27 C26 C28 C1 -85.7(6) . . . . ?
C27 C22 C23 C24 0.4(11) . . . . ?
C27 C22 C21 C19 95.0(8) . . . . ?
C70 C71 C72 O8 177.8(5) . . . . ?
C70 C71 C72 C67 -2.3(8) . . . . ?
C70 C71 C45 C46 84.0(6) . . . . ?
C70 C71 C45 C28 -44.3(7) . . . . ?
C70 C69 C85 C87 105.3(8) . . . . ?
C70 C69 C85 C88 -15.4(9) . . . . ?
C70 C69 C85 C86 -135.4(7) . . . . ?
C26 C27 C22 C23 -0.2(9) . . . . ?
C26 C27 C22 C21 -178.5(6) . . . . ?
C26 C25 C24 C23 -1.0(11) . . . . ?
C26 C25 C24 C41 -179.4(8) . . . . ?
C63 C64 C66 C67 81.3(6) . . . . ?
C63 C62 C81 C83 99.6(8) . . . . ?
C63 C62 C81 C84 -20.0(10) . . . . ?
C63 C62 C81 C82 -141.9(7) . . . . ?
C49 C50 C52 C53 86.5(7) . . . . ?
C49 C48 C73 C75 111.8(8) . . . . ?
C49 C48 C73 C74 -128.4(7) . . . . ?
C49 C48 C73 C76 -9.5(11) . . . . ?
C25 C26 C28 C45 -137.7(5) . . . . ?
C25 C26 C28 C1 89.8(6) . . . . ?
C25 C24 C23 C22 0.2(12) . . . . ?
C25 C24 C41 C44 -8.5(14) . . . . ?
C25 C24 C41 C42 -135.2(11) . . . . ?
C25 C24 C41 C43 109.5(10) . . . . ?
C53 C54 C55 C56 -2.0(11) . . . . ?
C53 C54 C55 C77 177.1(7) . . . . ?
C52 C50 C49 C48 -178.4(6) . . . . ?
C52 C53 C54 C55 176.8(6) . . . . ?
C28 C45 C46 C51 -135.7(5) . . . . ?
C28 C45 C46 C47 47.8(7) . . . . ?
C28 C1 C6 O1 6.6(9) . . . . ?
C28 C1 C6 C5 -172.3(6) . . . . ?
C28 C1 C2 C3 175.9(7) . . . . ?
C28 C26 C25 C24 -174.7(6) . . . . ?
C85 C69 C70 C71 -176.7(6) . . . . ?
C5 C4 C3 C2 1.0(12) . . . . ?
C5 C4 C3 C29 -179.1(8) . . . . ?
C56 C57 C59 C60 91.2(6) . . . . ?
C56 C57 C58 O6 176.6(5) . . . . ?
C56 C57 C58 C53 -4.7(8) . . . . ?
C2 C1 C6 O1 -177.3(6) . . . . ?
C2 C1 C6 C5 3.8(9) . . . . ?
C2 C1 C28 C45 131.1(6) . . . . ?
C2 C1 C28 C26 -96.7(6) . . . . ?
C2 C3 C29 C32 49.0(12) . . . . ?
C2 C3 C29 C31 167.2(13) . . . . ?
C2 C3 C29 C30 -67.6(12) . . . . ?
C13 C8 C7 C5 91.6(9) . . . . ?
C13 C8 C9 C10 -2.6(11) . . . . ?
C13 C12 C14 C15 -92.5(9) . . . . ?
C13 C12 C11 C10 0.2(12) . . . . ?
C8 C13 C12 C14 176.7(7) . . . . ?
C8 C13 C12 C11 -1.6(11) . . . . ?
C8 C9 C10 C11 1.4(12) . . . . ?
C8 C9 C10 C33 178.1(8) . . . . ?
C22 C27 C26 C25 -0.5(8) . . . . ?
C22 C27 C26 C28 174.8(5) . . . . ?
C7 C5 C4 C3 -177.4(8) . . . . ?
C7 C8 C9 C10 177.4(7) . . . . ?
C23 C24 C41 C44 173.1(9) . . . . ?
C23 C24 C41 C42 46.5(15) . . . . ?
C23 C24 C41 C43 -68.9(10) . . . . ?
C23 C22 C21 C19 -83.3(10) . . . . ?
C20 C15 C14 C12 84.7(9) . . . . ?
C20 C19 C18 C17 1.2(12) . . . . ?
C20 C19 C21 C22 -85.2(9) . . . . ?
C4 C5 C7 C8 91.1(10) . . . . ?
C4 C3 C29 C32 -130.9(10) . . . . ?
C4 C3 C29 C31 -12.7(16) . . . . ?
C4 C3 C29 C30 112.6(12) . . . . ?
C54 C53 C52 C50 -93.2(7) . . . . ?
C16 C15 C14 C12 -91.4(9) . . . . ?
C16 C17 C18 C19 1.1(13) . . . . ?
C16 C17 C37 C39 -132.8(11) . . . . ?
C16 C17 C37 C38 -8.5(14) . . . . ?
C16 C17 C37 C40 112.0(12) . . . . ?
C15 C20 C19 C18 -3.9(12) . . . . ?
C15 C20 C19 C21 174.7(7) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C15 C16 C17 C37 -179.2(9) . . . . ?
C9 C8 C7 C5 -88.4(9) . . . . ?
C9 C10 C33 C35 -116.6(12) . . . . ?
C9 C10 C33 C34 1.6(14) . . . . ?
C9 C10 C33 C36 126.3(12) . . . . ?
C9 C10 C33 C34A -63(2) . . . . ?
C9 C10 C33 C35A 171(2) . . . . ?
C9 C10 C33 C36A 57(2) . . . . ?
C17 C16 C15 C20 -1.9(14) . . . . ?
C17 C16 C15 C14 174.4(9) . . . . ?
C19 C20 C15 C16 4.1(12) . . . . ?
C19 C20 C15 C14 -172.2(8) . . . . ?
C18 C17 C37 C39 48.6(13) . . . . ?
C18 C17 C37 C38 173.0(9) . . . . ?
C18 C17 C37 C40 -66.5(11) . . . . ?
C18 C19 C21 C22 93.4(9) . . . . ?
C12 C13 C8 C7 -177.2(6) . . . . ?
C12 C13 C8 C9 2.8(10) . . . . ?
C12 C11 C10 C9 -0.2(13) . . . . ?
C12 C11 C10 C33 -176.8(8) . . . . ?
C21 C22 C23 C24 178.7(7) . . . . ?
C21 C19 C18 C17 -177.4(7) . . . . ?
C14 C12 C11 C10 -178.1(9) . . . . ?
C11 C12 C14 C15 85.8(9) . . . . ?
C11 C10 C33 C35 60.0(13) . . . . ?
C11 C10 C33 C34 178.2(11) . . . . ?
C11 C10 C33 C36 -57.1(14) . . . . ?
C11 C10 C33 C34A 114(2) . . . . ?
C11 C10 C33 C35A -12(2) . . . . ?
C11 C10 C33 C36A -126(2) . . . . ?
C96 N4 C95 O11 0.6(12) . . . . ?
C97 N4 C95 O11 -178.2(8) . . . . ?
C37 C17 C18 C19 179.7(8) . . . . ?
C78 C77 C55 C56 -131.4(10) . . . . ?
C78 C77 C55 C54 49.5(12) . . . . ?
C79 C77 C55 C56 107.3(11) . . . . ?
C79 C77 C55 C54 -71.8(11) . . . . ?
C94 N2 C92 O10 0(2) . . . . ?
C80 C77 C55 C56 -11.8(12) . . . . ?
C80 C77 C55 C54 169.1(10) . . . . ?
C93 N2 C92 O10 178.8(13) . . . . ?
C90 N1 C89 O9 4.1(15) . . . . ?
C91 N1 C89 O9 -177.1(9) . . . . ?
C41 C24 C23 C22 178.6(8) . . . . ?
C98 O12 Mn3A Gd1 -117.9(17) . . . . ?
C98 O12 Mn3A O5 -52.5(9) . . . . ?
C98 O12 Mn3A O4 39.1(9) . . . . ?
C98 O12 Mn3A O18 -138.9(9) . . . . ?
C98 O12 Mn3A O16 133.2(9) . . . . ?
C98 O12 Mn3A O13A 77.5(15) . . . . ?
Mn3 O8 C72 C71 -90.7(5) . . . . ?
Mn3 O8 C72 C67 89.3(5) . . . . ?
Mn3 O1 C6 C1 104.3(6) . . . . ?
Mn3 O1 C6 C5 -76.8(7) . . . . ?
Mn3 O11 C95 N4 157.5(5) . . . . ?
Mn3A O5 C51 C46 92.8(5) . . . . ?
Mn3A O5 C51 C50 -88.4(5) . . . . ?
Mn3A O4 C27 C26 -112.0(6) . . . . ?
Mn3A O4 C27 C22 71.2(7) . . . . ?
Mn3A O12 C98 N3 -176.2(7) . . . . ?
O14 Gd1 Mn3A O5 -46.0(6) . . . . ?
O14 Gd1 Mn3A O4 -134.7(5) . . . . ?
O14 Gd1 Mn3A O18 44.6(6) . . . . ?
O14 Gd1 Mn3A O12 22(2) . . . . ?
O14 Gd1 Mn3A O16 133.5(5) . . . . ?
C93A N2 C92A O10 -5(4) . . . . ?
C94A N2 C92A O10 -178(2) . . . . ?
C80A C77 C55 C56 -34.6(19) . . . . ?
C80A C77 C55 C54 146.3(18) . . . . ?
C79A C77 C55 C56 78.5(18) . . . . ?
C79A C77 C55 C54 -100.6(18) . . . . ?
C78A C77 C55 C56 -162.7(19) . . . . ?
C78A C77 C55 C54 18(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Slow evaporation'
