#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:26:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125261
loop_
_publ_author_name
'Coletta, Marco'
'McLellan, Ross'
'Waddington, Amy'
'Sanz, Sergio'
'Gagnon, Kevin J.'
'Teat, Simon J.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Core expansion of bis-calix[4]arene-supported clusters.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14246
_journal_page_last               14249
_journal_paper_doi               10.1039/c6cc08059f
_journal_volume                  52
_journal_year                    2016
_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_name_common            Mn8Gd2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-09 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.0960(7)
_cell_length_b                   19.1570(6)
_cell_length_c                   27.0764(9)
_cell_measurement_temperature    100(2)
_cell_volume                     11063.0(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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_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_source
;
Advanced Light Source, station 11.3.1
;
_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_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
_exptl_crystal_F_000             4532
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.170
_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_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0834
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18689
_reflns_number_total             24604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc08059f4.cif
_cod_data_source_block           aw20h
_cod_database_code               7125261
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.608
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
