# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bistbcmngd_a
_database_code_depnum_ccdc_archive 'CCDC 2020261'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C107 H133 Gd Mn2 N3 O15, 3(C2 H3 N), C3 H7 N O'
_chemical_formula_sum            'C116 H151 Gd Mn2 N7 O16'
_chemical_formula_weight         2166.56
_chemical_absolute_configuration ?
_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 -0.1000 4.5390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3530 0.8590 '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 0.0130 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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.2275(8)
_cell_length_b                   23.2275(8)
_cell_length_c                   44.2459(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23871.4(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.8263.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             9104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.708
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            151805
_diffrn_reflns_point_group_measured_fraction_full 0.699
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         24.426
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.708
_diffrn_measured_fraction_theta_max 0.994
_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'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                12817
_reflns_number_total             15095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 5287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         15095
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+141.7042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1718
_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, All O(H) groups
2. Restrained distances
 O15-C105
 1.2 with sigma of 0.02
 N3-C105 = N3-C107 = N3-C106
 1.45 with sigma of 0.02
 O1AA-C2AA
 1.2 with sigma of 0.02
 N02J-C2AA = N02J-C031 = N02J-C02W
 1.45 with sigma of 0.02
 C78A-C77 = C78-C77 = C79A-C77 = C79-C77 = C80A-C77 = C80-C77
 1.54 with sigma of 0.02
 C74-C73 = C76-C73 = C73-C75
 1.54 with sigma of 0.02
 C86-C85 = C88-C85 = C87-C85
 1.54 with sigma of 0.02
 C32-C29 = C32A-C29 = C30A-C29 = C30-C29 = C31A-C29 = C31-C29
 1.54 with sigma of 0.02
 C43-C41 = C44-C41 = C42-C41
 1.54 with sigma of 0.02
 C02O-C029
 1.35 with sigma of 0.02
 C39-C37 = C37-C39A = C40-C37 = C40A-C37 = C38-C37 = C38A-C37
 1.54 with sigma of 0.02
 C35-C33 = C35A-C33 = C36-C33 = C36A-C33 = C34-C33 = C33-C34A
 1.54 with sigma of 0.02
 O11-H11
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 C105-C106
 2.54 with sigma of 0.04
 C106-C107
 2.54 with sigma of 0.04
 C107-C105
 2.54 with sigma of 0.04
 C02W-C031
 2.54 with sigma of 0.04
 C031-C2AA
 2.54 with sigma of 0.04
 C2AA-C02W
 2.54 with sigma of 0.04
 C78A-C79A
 2.54 with sigma of 0.04
 C79A-C80A
 2.54 with sigma of 0.04
 C80A-C78A
 2.54 with sigma of 0.04
 C78-C79
 2.54 with sigma of 0.04
 C79-C80
 2.54 with sigma of 0.04
 C80-C78
 2.54 with sigma of 0.04
 C74-C76
 2.54 with sigma of 0.04
 C76-C75
 2.54 with sigma of 0.04
 C75-C74
 2.54 with sigma of 0.04
 C86-C87
 2.54 with sigma of 0.04
 C86-C88
 2.54 with sigma of 0.04
 C88-C87
 2.54 with sigma of 0.04
 C32-C30
 2.54 with sigma of 0.04
 C30-C31
 2.54 with sigma of 0.04
 C31-C32
 2.54 with sigma of 0.04
 C30A-C31A
 2.54 with sigma of 0.04
 C31A-C32A
 2.54 with sigma of 0.04
 C32A-C30A
 2.54 with sigma of 0.04
 C43-C44
 2.54 with sigma of 0.04
 C44-C42
 2.54 with sigma of 0.04
 C42-C43
 2.54 with sigma of 0.04
 C39-C40
 2.54 with sigma of 0.04
 C40-C38
 2.54 with sigma of 0.04
 C38-C39
 2.54 with sigma of 0.04
 C38A-C39A
 2.54 with sigma of 0.04
 C39A-C40A
 2.54 with sigma of 0.04
 C40A-C38A
 2.54 with sigma of 0.04
 C35-C36
 2.54 with sigma of 0.04
 C36-C34
 2.54 with sigma of 0.04
 C34-C35
 2.54 with sigma of 0.04
 C35A-C36A
 2.54 with sigma of 0.04
 C36A-C34A
 2.54 with sigma of 0.04
 C34A-C35A
 2.54 with sigma of 0.04
 C96-H11
 1.880134 with sigma of 0.02
 Gd1-H11
 3.000508 with sigma of 0.02
 C95-H10
 1.863779 with sigma of 0.02
 Gd1-H10
 2.915276 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C105) = Uanis(C106) = Uanis(N3) = Uanis(C107)
Uanis(O1AA) = Uanis(C2AA) = Uanis(N02J) = Uanis(C031) = Uanis(C02W)
Uanis(C78A) = Uanis(C78) = Uanis(C79A) = Uanis(C79) = Uanis(C80A) = Uanis(C80)
Uanis(C84) = Uanis(C82) = Uanis(C81) = Uanis(C83)
Uanis(C86) = Uanis(C88) = Uanis(C85) = Uanis(C87)
Uanis(C32A) = Uanis(C32) = Uanis(C30A) = Uanis(C30) = Uanis(C31A) = Uanis(C31)
Uanis(C37) = Uanis(C38A) = Uanis(C38) = Uanis(C39) = Uanis(C39A) = Uanis(C40) =
Uanis(C40A)
Uanis(C35) = Uanis(C35A) = Uanis(C33) = Uanis(C36) = Uanis(C36A) = Uanis(C34) =
Uanis(C34A)
Uanis(C03U) = Uanis(N02R) = Uanis(C02V)
Uanis(N18) = Uanis(C03L) = Uanis(C01U)
Uanis(C101) = Uanis(C100) = Uanis(C99) = Uanis(C98) = Uanis(C97) = Uanis(C96) =
Uanis(O11) = Uanis(O12) = Uanis(C102) = Uanis(N2)
Uanis(C89) = Uanis(C90) = Uanis(O10) = Uanis(C95) = Uanis(C94) = Uanis(C93) =
Uanis(C92) = Uanis(C91) = Uanis(N1)
Uanis(N02C) = Uanis(C029) = Uanis(C02O)
Uanis(O14) = Uanis(C104)
Uanis(O15) = Uanis(C105) = Uanis(N3) = Uanis(C107) = Uanis(C106)
4. Others
 Fixed Sof: H10(0.5) H11(0.5) C34A(0.65) H34A(0.65) H34B(0.65) H34C(0.65)
 C40(0.8) H40A(0.8) H40B(0.8) H40C(0.8) C38(0.8) H38A(0.8) H38B(0.8) H38C(0.8)
 C31(0.55) H31A(0.55) H31B(0.55) H31C(0.55) C32(0.55) H32A(0.55) H32B(0.55)
 H32C(0.55) C36A(0.65) H36A(0.65) H36B(0.65) H36C(0.65) C35A(0.65) H35A(0.65)
 H35B(0.65) H35C(0.65) C39(0.8) H39A(0.8) H39B(0.8) H39C(0.8) C30(0.55)
 H30A(0.55) H30B(0.55) H30C(0.55) C79A(0.6) H79A(0.6) H79B(0.6) H79C(0.6)
 C78A(0.6) H78A(0.6) H78B(0.6) H78C(0.6) C80A(0.6) H80A(0.6) H80B(0.6)
 H80C(0.6) C79(0.4) H79D(0.4) H79E(0.4) H79F(0.4) C80(0.4) H80D(0.4) H80E(0.4)
 H80F(0.4) C78(0.4) H78D(0.4) H78E(0.4) H78F(0.4) C32A(0.45) H32D(0.45)
 H32E(0.45) H32F(0.45) C31A(0.45) H31D(0.45) H31E(0.45) H31F(0.45) C30A(0.45)
 H30D(0.45) H30E(0.45) H30F(0.45) C38A(0.2) H38D(0.2) H38E(0.2) H38F(0.2)
 C40A(0.2) H40D(0.2) H40E(0.2) H40F(0.2) C39A(0.2) H39D(0.2) H39E(0.2)
 H39F(0.2) C35(0.35) H35D(0.35) H35E(0.35) H35F(0.35) C36(0.35) H36D(0.35)
 H36E(0.35) H36F(0.35) C34(0.35) H34D(0.35) H34E(0.35) H34F(0.35)
5.a Ternary CH refined with riding coordinates:
 C45(H45), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C102(H10A,H10B), C89(H89A,H89B), C21(H21A,H21B), C52(H52A,
 H52B), C95(H95A,H95B), C7(H7A,H7B), C59(H59A,H59B), C96(H96A,H96B), C66(H66A,
 H66B)
5.c Me refined with riding coordinates:
 C34A(H34A,H34B,H34C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C36A(H36A,H36B,H36C), C35A(H35A,H35B,H35C),
 C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C79A(H79A,H79B,H79C), C78A(H78A,H78B,
 H78C), C80A(H80A,H80B,H80C), C79(H79D,H79E,H79F), C80(H80D,H80E,H80F),
 C78(H78D,H78E,H78F), C32A(H32D,H32E,H32F), C31A(H31D,H31E,H31F), C30A(H30D,
 H30E,H30F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F),
 C35(H35D,H35E,H35F), C36(H36D,H36E,H36F), C34(H34D,H34E,H34F)
5.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C70(H70), C2(H2), C18(H18), C56(H56), C16(H16), C49(H49), C25(H25),
 C4(H4), C54(H54), C105(H105), C91(H91), C23(H23), C11(H11A), C68(H68),
 C93(H93), C100(H100), C98(H98), C9(H9), C99(H99), C92(H92), C61(H61),
 C2AA(H2AA), C63(H63)
5.e Idealised Me refined as rotating group:
 C01U(H01A,H01B,H01C), C43(H43A,H43B,H43C), C02O(H02D,H02E,H02F), C42(H42A,
 H42B,H42C), C103(H10C,H10D,H10E), C02W(H02A,H02B,H02C), C75(H75A,H75B,H75C),
 C031(H03A,H03B,H03C), C44(H44A,H44B,H44C), C76(H76A,H76B,H76C), C88(H88A,H88B,
 H88C), C84(H84A,H84B,H84C), C107(H10F,H10G,H10H), C74(H74A,H74B,H74C),
 C104(H10I,H10J,H10K), C83(H83A,H83B,H83C), C106(H10L,H10M,H10N), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C03U(H03D,H03E,H03F), C82(H82A,H82B,H82C)
5.f Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7(H7), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.00497(3) 0.83001(3) 0.51300(2) 0.0535(2) Uani 1 1 d D . . . .
Mn1 Mn 0.12636(8) 0.76579(8) 0.47915(4) 0.0469(5) Uani 1 1 d . . . . .
Mn2 Mn 0.09359(8) 0.72309(9) 0.54902(4) 0.0472(5) Uani 1 1 d . . . . .
O12 O 0.0088(4) 0.7539(4) 0.5460(2) 0.0656(11) Uani 1 1 d . . . . .
O5 O 0.1751(4) 0.7027(3) 0.56954(18) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.1073(4) 0.8039(3) 0.52077(17) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.1204(3) 0.6956(3) 0.50300(17) 0.044(2) Uani 1 1 d . . . . .
O3 O 0.2069(3) 0.7613(4) 0.47974(17) 0.045(2) Uani 1 1 d . . . . .
O15 O 0.0612(5) 0.6365(5) 0.5583(3) 0.0784(18) Uani 1 1 d D . . . .
O4 O 0.1289(4) 0.8321(4) 0.45277(17) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.0417(4) 0.7667(4) 0.47494(18) 0.052(2) Uani 1 1 d . . . . .
O10 O -0.0518(4) 0.8963(4) 0.5389(2) 0.0710(13) Uani 1 1 d D . . . .
H10 H -0.085(5) 0.909(7) 0.532(3) 0.107 Uiso 0.5 1 d DR . P . .
O11 O -0.0670(4) 0.8526(4) 0.4757(2) 0.0656(11) Uani 1 1 d D . . . .
H11 H -0.071(8) 0.886(4) 0.467(5) 0.098 Uiso 0.5 1 d DR . P . .
O14 O 0.0576(5) 0.9003(4) 0.4821(2) 0.074(2) Uani 1 1 d . . . . .
O8 O 0.2594(4) 0.7649(4) 0.5590(2) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.2388 0.7382 0.5658 0.082 Uiso 1 1 calc GR . . . .
O7 O 0.2682(5) 0.8144(5) 0.6109(2) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.2642 0.7989 0.5939 0.112 Uiso 1 1 calc GR . . . .
O6 O 0.1834(5) 0.7503(5) 0.6323(2) 0.072(3) Uani 1 1 d . . . . .
H6 H 0.2088 0.7645 0.6211 0.108 Uiso 1 1 calc GR . . . .
N1 N 0.0587(5) 0.8889(6) 0.5517(3) 0.0710(13) Uani 1 1 d . . . . .
O13 O 0.0944(4) 0.7680(4) 0.5934(2) 0.070(3) Uani 1 1 d . . . . .
N2 N -0.0814(5) 0.7644(5) 0.5109(3) 0.0656(11) Uani 1 1 d . . . . .
C15 C 0.0056(6) 0.7635(6) 0.4241(3) 0.050(3) Uani 1 1 d . . . . .
C57 C 0.2493(6) 0.7233(6) 0.6715(3) 0.057(4) Uani 1 1 d . . . . .
C45 C 0.2419(5) 0.6680(5) 0.5206(2) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.2136 0.7004 0.5217 0.046 Uiso 1 1 calc R . . . .
C46 C 0.2281(5) 0.6270(5) 0.5462(3) 0.044(3) Uani 1 1 d . . . . .
C53 C 0.1885(6) 0.6513(6) 0.6478(3) 0.050(3) Uani 1 1 d . . . . .
C1 C 0.2529(5) 0.6737(6) 0.4631(3) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.0237(7) 0.8241(7) 0.4183(3) 0.069(4) Uani 1 1 d . . . . .
H14A H -0.0044 0.8428 0.4046 0.082 Uiso 1 1 calc R . . . .
H14B H 0.0241 0.8457 0.4376 0.082 Uiso 1 1 calc R . . . .
C47 C 0.2491(6) 0.5708(6) 0.5474(3) 0.050(3) Uani 1 1 d . . . . .
H47 H 0.2721 0.5574 0.5311 0.059 Uiso 1 1 calc R . . . .
C102 C -0.0401(6) 0.7225(7) 0.5559(3) 0.0656(11) Uani 1 1 d . . . . .
H10A H -0.0548 0.7395 0.5749 0.079 Uiso 1 1 calc R . . . .
H10B H -0.0290 0.6821 0.5600 0.079 Uiso 1 1 calc R . . . .
C51 C 0.1943(5) 0.6475(6) 0.5707(3) 0.046(3) Uani 1 1 d . . . . .
C71 C 0.3021(6) 0.6935(6) 0.5264(3) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.1834(6) 0.6115(5) 0.5942(3) 0.050(3) Uani 1 1 d . . . . .
C22 C 0.0696(6) 0.6158(6) 0.4821(3) 0.052(3) Uani 1 1 d . . . . .
C72 C 0.3062(6) 0.7421(6) 0.5449(3) 0.052(3) Uani 1 1 d . . . . .
C24 C 0.1208(6) 0.5308(6) 0.4647(3) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.2373(6) 0.7320(6) 0.4592(3) 0.050(3) Uani 1 1 d . . . . .
C89 C 0.1455(6) 0.8461(7) 0.5331(4) 0.0710(13) Uani 1 1 d . . . . .
H89A H 0.1609 0.8703 0.5166 0.085 Uiso 1 1 calc R . . . .
H89B H 0.1783 0.8266 0.5431 0.085 Uiso 1 1 calc R . . . .
C21 C 0.0126(5) 0.6474(5) 0.4855(3) 0.051(3) Uani 1 1 d . . . . .
H21A H -0.0186 0.6194 0.4895 0.062 Uiso 1 1 calc R . . . .
H21B H 0.0146 0.6743 0.5029 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2564(6) 0.7607(6) 0.4326(3) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.0821(7) 0.8263(7) 0.4043(3) 0.063(4) Uani 1 1 d . . . . .
C28 C 0.2332(5) 0.6377(5) 0.4899(3) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.2600 0.6040 0.4904 0.053 Uiso 1 1 calc R . . . .
C52 C 0.1494(5) 0.6316(6) 0.6220(3) 0.046(3) Uani 1 1 d . . . . .
H52A H 0.1238 0.6637 0.6161 0.055 Uiso 1 1 calc R . . . .
H52B H 0.1249 0.5995 0.6292 0.055 Uiso 1 1 calc R . . . .
C70 C 0.3507(5) 0.6686(6) 0.5141(3) 0.058(3) Uani 1 1 d . . . . .
H70 H 0.3473 0.6353 0.5017 0.069 Uiso 1 1 calc R . . . .
N3 N 0.0424(5) 0.5418(6) 0.5531(3) 0.0784(18) Uani 1 1 d D . . . .
C26 C 0.1736(6) 0.6117(5) 0.4847(3) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.2833(6) 0.6446(6) 0.4404(3) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.2923 0.6051 0.4433 0.064 Uiso 1 1 calc R . . . .
C58 C 0.2075(6) 0.7082(6) 0.6502(3) 0.056(4) Uani 1 1 d . . . . .
C8 C 0.1861(6) 0.8256(7) 0.4078(3) 0.062(4) Uani 1 1 d . . . . .
C27 C 0.1228(5) 0.6427(6) 0.4901(3) 0.047(3) Uani 1 1 d . . . . .
C95 C -0.0363(6) 0.9296(7) 0.5634(4) 0.0710(13) Uani 1 1 d D . . . .
H95A H -0.0579 0.9169 0.5815 0.085 Uiso 1 1 calc R . . . .
H95B H -0.0464 0.9704 0.5594 0.085 Uiso 1 1 calc R . . . .
C18 C -0.0280(7) 0.6492(6) 0.4334(4) 0.067(4) Uani 1 1 d . . . . .
H18 H -0.0407 0.6109 0.4370 0.081 Uiso 1 1 calc R . . . .
C20 C 0.0155(6) 0.7372(6) 0.4524(3) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.1329(6) 0.8277(6) 0.4221(3) 0.056(3) Uani 1 1 d . . . . .
C94 C 0.0265(7) 0.9247(7) 0.5692(4) 0.0710(13) Uani 1 1 d . . . . .
C3 C 0.3013(6) 0.6721(6) 0.4131(3) 0.061(4) Uani 1 1 d . . . . .
C56 C 0.2681(7) 0.6822(7) 0.6907(3) 0.071(4) Uani 1 1 d . . . . .
H56 H 0.2951 0.6932 0.7058 0.085 Uiso 1 1 calc R . . . .
C16 C -0.0202(6) 0.7308(7) 0.4006(3) 0.068(4) Uani 1 1 d . . . . .
H16 H -0.0262 0.7478 0.3813 0.081 Uiso 1 1 calc R . . . .
C64 C 0.3710(6) 0.8046(6) 0.6035(3) 0.061(4) Uani 1 1 d . . . . .
C49 C 0.2043(6) 0.5563(6) 0.5948(3) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.1956 0.5327 0.6117 0.061 Uiso 1 1 calc R . . . .
C25 C 0.1726(6) 0.5584(5) 0.4726(3) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.2080 0.5389 0.4694 0.061 Uiso 1 1 calc R . . . .
C101 C -0.0872(6) 0.7241(7) 0.5318(3) 0.0656(11) Uani 1 1 d . . . . .
C55 C 0.2508(7) 0.6256(7) 0.6900(3) 0.064(4) Uani 1 1 d . . . . .
C19 C -0.0003(6) 0.6805(7) 0.4569(3) 0.060(4) Uani 1 1 d . . . . .
C41 C 0.1234(6) 0.4707(6) 0.4498(3) 0.072(4) Uani 1 1 d D . . . .
C62 C 0.4288(7) 0.7767(8) 0.6472(4) 0.080(5) Uani 1 1 d . . . . .
C01U C 0.3372(10) 0.6465(10) 0.6082(7) 0.150(5) Uani 1 1 d . . . . .
H01A H 0.3391 0.6622 0.5877 0.226 Uiso 1 1 calc GR . . . .
H01B H 0.3389 0.6780 0.6229 0.226 Uiso 1 1 calc GR . . . .
H01C H 0.3010 0.6254 0.6108 0.226 Uiso 1 1 calc GR . . . .
C10 C 0.1418(9) 0.8215(8) 0.3589(3) 0.080(5) Uani 1 1 d . . . . .
C97 C -0.1185(6) 0.7689(7) 0.4881(3) 0.0656(11) Uani 1 1 d . . . . .
C4 C 0.2873(6) 0.7311(6) 0.4105(3) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.2993 0.7515 0.3929 0.065 Uiso 1 1 calc R . . . .
C65 C 0.3229(7) 0.8024(6) 0.6220(3) 0.064(4) Uani 1 1 d . . . . .
C69 C 0.4053(7) 0.6927(7) 0.5198(4) 0.073(4) Uani 1 1 d . . . . .
C54 C 0.2112(6) 0.6120(6) 0.6688(3) 0.059(4) Uani 1 1 d . . . . .
H54 H 0.1978 0.5734 0.6681 0.071 Uiso 1 1 calc R . . . .
C105 C 0.0771(7) 0.5891(6) 0.5512(4) 0.0784(18) Uani 1 1 d D . . . .
H105 H 0.1153 0.5844 0.5441 0.094 Uiso 1 1 calc R . . . .
C67 C 0.3610(6) 0.7661(7) 0.5499(3) 0.060(4) Uani 1 1 d . . . . .
C91 C 0.1432(7) 0.9101(7) 0.5790(3) 0.0710(13) Uani 1 1 d . . . . .
H91 H 0.1831 0.9040 0.5824 0.085 Uiso 1 1 calc R . . . .
C90 C 0.1155(7) 0.8827(7) 0.5552(4) 0.0710(13) Uani 1 1 d . . . . .
C23 C 0.0708(6) 0.5603(6) 0.4699(3) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.0353 0.5423 0.4649 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0919(8) 0.8227(8) 0.3732(4) 0.080(5) Uani 1 1 d . . . . .
H11A H 0.0585 0.8209 0.3609 0.096 Uiso 1 1 calc R . . . .
C29 C 0.3316(6) 0.6399(6) 0.3886(3) 0.072(4) Uani 1 1 d D . . . .
C7 C 0.2404(6) 0.8231(6) 0.4273(3) 0.060(4) Uani 1 1 d . . . . .
H7A H 0.2724 0.8432 0.4170 0.072 Uiso 1 1 calc R . . . .
H7B H 0.2333 0.8424 0.4469 0.072 Uiso 1 1 calc R . . . .
C029 C 0.1277(9) 0.6391(9) 0.3771(4) 0.094(3) Uani 1 1 d D . . . .
C59 C 0.2741(7) 0.7849(7) 0.6728(3) 0.070(4) Uani 1 1 d . . . . .
H59A H 0.2444 0.8129 0.6664 0.084 Uiso 1 1 calc R . . . .
H59B H 0.2854 0.7942 0.6938 0.084 Uiso 1 1 calc R . . . .
N02C N 0.1226(7) 0.6182(7) 0.3535(3) 0.094(3) Uani 1 1 d . . . . .
C68 C 0.4095(6) 0.7415(7) 0.5374(3) 0.069(4) Uani 1 1 d . . . . .
H68 H 0.4462 0.7583 0.5409 0.083 Uiso 1 1 calc R . . . .
C93 C 0.0534(7) 0.9548(7) 0.5916(4) 0.0710(13) Uani 1 1 d . . . . .
H93 H 0.0321 0.9819 0.6031 0.085 Uiso 1 1 calc R . . . .
C17 C -0.0366(7) 0.6744(8) 0.4056(4) 0.077(5) Uani 1 1 d . . . . .
C48 C 0.2382(7) 0.5333(6) 0.5714(3) 0.061(4) Uani 1 1 d . . . . .
C96 C -0.1108(6) 0.8152(6) 0.4656(3) 0.0656(11) Uani 1 1 d D . . . .
H96A H -0.1001 0.7985 0.4458 0.079 Uiso 1 1 calc R . . . .
H96B H -0.1472 0.8368 0.4631 0.079 Uiso 1 1 calc R . . . .
C66 C 0.3663(7) 0.8176(7) 0.5702(3) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.3323 0.8426 0.5670 0.090 Uiso 1 1 calc R . . . .
H66B H 0.4008 0.8397 0.5641 0.090 Uiso 1 1 calc R . . . .
N02J N 0.3461(8) 0.8831(9) 0.4943(5) 0.152(4) Uani 1 1 d D . . . .
C100 C -0.1305(6) 0.6865(7) 0.5312(3) 0.0656(11) Uani 1 1 d . . . . .
H100 H -0.1339 0.6584 0.5467 0.079 Uiso 1 1 calc R . . . .
C98 C -0.1649(6) 0.7284(6) 0.4865(3) 0.0656(11) Uani 1 1 d . . . . .
H98 H -0.1916 0.7300 0.4702 0.079 Uiso 1 1 calc R . . . .
C43 C 0.1622(8) 0.4738(8) 0.4217(4) 0.097(6) Uani 1 1 d D . . . .
H43A H 0.1451 0.5000 0.4069 0.145 Uiso 1 1 calc GR . . . .
H43B H 0.1659 0.4353 0.4128 0.145 Uiso 1 1 calc GR . . . .
H43C H 0.2003 0.4880 0.4276 0.145 Uiso 1 1 calc GR . . . .
C9 C 0.1898(7) 0.8226(7) 0.3772(3) 0.071(4) Uani 1 1 d . . . . .
H9 H 0.2269 0.8212 0.3681 0.085 Uiso 1 1 calc R . . . .
C02O C 0.1325(8) 0.6661(9) 0.4055(3) 0.094(3) Uani 1 1 d D . . . .
H02D H 0.1132 0.7037 0.4049 0.142 Uiso 1 1 calc GR . . . .
H02E H 0.1732 0.6715 0.4105 0.142 Uiso 1 1 calc GR . . . .
H02F H 0.1142 0.6420 0.4210 0.142 Uiso 1 1 calc GR . . . .
C99 C -0.1705(6) 0.6883(6) 0.5081(3) 0.0656(11) Uani 1 1 d . . . . .
H99 H -0.2015 0.6616 0.5075 0.079 Uiso 1 1 calc R . . . .
C92 C 0.1122(6) 0.9466(7) 0.5978(3) 0.0710(13) Uani 1 1 d . . . . .
H92 H 0.1301 0.9654 0.6144 0.085 Uiso 1 1 calc R . . . .
N02R N -0.0386(9) 0.3417(10) 0.4168(5) 0.133(5) Uani 1 1 d . . . . .
C77 C 0.2692(8) 0.5806(7) 0.7129(4) 0.089(6) Uani 1 1 d D . . . .
C42 C 0.1511(9) 0.4269(6) 0.4716(4) 0.096(6) Uani 1 1 d D . . . .
H42A H 0.1901 0.4395 0.4767 0.144 Uiso 1 1 calc GR . . . .
H42B H 0.1528 0.3890 0.4618 0.144 Uiso 1 1 calc GR . . . .
H42C H 0.1279 0.4242 0.4900 0.144 Uiso 1 1 calc GR . . . .
C103 C 0.0524(8) 0.7926(9) 0.6113(4) 0.098(6) Uani 1 1 d . . . . .
H10C H 0.0216 0.8077 0.5984 0.147 Uiso 1 1 calc GR . . . .
H10D H 0.0691 0.8240 0.6231 0.147 Uiso 1 1 calc GR . . . .
H10E H 0.0366 0.7634 0.6249 0.147 Uiso 1 1 calc GR . . . .
C02V C -0.0476(11) 0.3783(13) 0.4014(7) 0.133(5) Uani 1 1 d . . . . .
C02W C 0.2880(9) 0.8827(11) 0.5077(6) 0.152(4) Uani 1 1 d D . . . .
H02A H 0.2591 0.8794 0.4916 0.228 Uiso 1 1 calc GR . . . .
H02B H 0.2818 0.9185 0.5189 0.228 Uiso 1 1 calc GR . . . .
H02C H 0.2844 0.8498 0.5215 0.228 Uiso 1 1 calc GR . . . .
C75 C 0.2553(8) 0.4425(7) 0.6014(3) 0.084(5) Uani 1 1 d D . . . .
H75A H 0.2688 0.4669 0.6180 0.126 Uiso 1 1 calc GR . . . .
H75B H 0.2774 0.4065 0.6012 0.126 Uiso 1 1 calc GR . . . .
H75C H 0.2144 0.4339 0.6042 0.126 Uiso 1 1 calc GR . . . .
C61 C 0.3791(7) 0.7764(7) 0.6643(3) 0.069(4) Uani 1 1 d . . . . .
H61 H 0.3814 0.7667 0.6851 0.082 Uiso 1 1 calc R . . . .
C85 C 0.4591(8) 0.6647(12) 0.5053(5) 0.146(5) Uani 1 1 d D . . . .
C34A C 0.1109(14) 0.7692(14) 0.3121(11) 0.103(4) Uani 0.65 1 d D . P A 1
H34A H 0.0730 0.7698 0.3217 0.155 Uiso 0.65 1 calc R . P A 1
H34B H 0.1063 0.7722 0.2901 0.155 Uiso 0.65 1 calc R . P A 1
H34C H 0.1306 0.7331 0.3170 0.155 Uiso 0.65 1 calc R . P A 1
C031 C 0.3667(10) 0.8348(10) 0.4761(6) 0.152(4) Uani 1 1 d D . . . .
H03A H 0.3616 0.7989 0.4874 0.228 Uiso 1 1 calc GR . . . .
H03B H 0.4075 0.8403 0.4715 0.228 Uiso 1 1 calc GR . . . .
H03C H 0.3446 0.8328 0.4573 0.228 Uiso 1 1 calc GR . . . .
C60 C 0.3267(8) 0.7898(6) 0.6521(3) 0.069(4) Uani 1 1 d . . . . .
C81 C 0.4869(10) 0.7604(14) 0.6597(6) 0.136(5) Uani 1 1 d . . . . .
C44 C 0.0642(8) 0.4495(9) 0.4419(5) 0.120(8) Uani 1 1 d D . . . .
H44A H 0.0370 0.4611 0.4577 0.180 Uiso 1 1 calc GR . . . .
H44B H 0.0647 0.4074 0.4402 0.180 Uiso 1 1 calc GR . . . .
H44C H 0.0523 0.4661 0.4225 0.180 Uiso 1 1 calc GR . . . .
C73 C 0.2638(7) 0.4739(6) 0.5714(3) 0.070(4) Uani 1 1 d D . . . .
C76 C 0.3311(7) 0.4782(7) 0.5666(4) 0.095(6) Uani 1 1 d D . . . .
H76A H 0.3391 0.4929 0.5462 0.142 Uiso 1 1 calc GR . . . .
H76B H 0.3484 0.4399 0.5688 0.142 Uiso 1 1 calc GR . . . .
H76C H 0.3476 0.5043 0.5816 0.142 Uiso 1 1 calc GR . . . .
C37 C -0.0660(9) 0.6399(8) 0.3801(4) 0.123(6) Uani 1 1 d D . . . .
C88 C 0.5156(8) 0.6976(11) 0.5113(6) 0.146(5) Uani 1 1 d D . . . .
H88A H 0.5160 0.7331 0.4993 0.218 Uiso 1 1 calc GR . . . .
H88B H 0.5484 0.6735 0.5055 0.218 Uiso 1 1 calc GR . . . .
H88C H 0.5183 0.7073 0.5328 0.218 Uiso 1 1 calc GR . . . .
C40 C -0.1304(9) 0.6448(12) 0.3863(6) 0.123(6) Uani 0.8 1 d D . P B 1
H40A H -0.1517 0.6236 0.3707 0.185 Uiso 0.8 1 calc R . P B 1
H40B H -0.1390 0.6286 0.4062 0.185 Uiso 0.8 1 calc R . P B 1
H40C H -0.1418 0.6854 0.3858 0.185 Uiso 0.8 1 calc R . P B 1
C84 C 0.5082(10) 0.8116(12) 0.6788(5) 0.136(5) Uani 1 1 d . . . C 1
H84A H 0.5020 0.8475 0.6676 0.204 Uiso 1 1 calc GR . . C 1
H84B H 0.5494 0.8070 0.6830 0.204 Uiso 1 1 calc GR . . C 1
H84C H 0.4869 0.8128 0.6979 0.204 Uiso 1 1 calc GR . . C 1
C107 C 0.0608(7) 0.4853(6) 0.5421(4) 0.0784(18) Uani 1 1 d D . . . .
H10F H 0.0383 0.4749 0.5242 0.118 Uiso 1 1 calc GR . . . .
H10G H 0.0547 0.4565 0.5580 0.118 Uiso 1 1 calc GR . . . .
H10H H 0.1018 0.4867 0.5368 0.118 Uiso 1 1 calc GR . . . .
C74 C 0.2386(11) 0.4384(7) 0.5465(4) 0.123(9) Uani 1 1 d D . . . .
H74A H 0.1971 0.4339 0.5497 0.184 Uiso 1 1 calc GR . . . .
H74B H 0.2570 0.4004 0.5462 0.184 Uiso 1 1 calc GR . . . .
H74C H 0.2453 0.4577 0.5271 0.184 Uiso 1 1 calc GR . . . .
C38 C -0.0485(12) 0.5753(9) 0.3800(7) 0.123(6) Uani 0.8 1 d D . P B 1
H38A H -0.0071 0.5720 0.3761 0.185 Uiso 0.8 1 calc R . P B 1
H38B H -0.0574 0.5583 0.3998 0.185 Uiso 0.8 1 calc R . P B 1
H38C H -0.0700 0.5550 0.3642 0.185 Uiso 0.8 1 calc R . P B 1
C31 C 0.3418(16) 0.5761(10) 0.3968(7) 0.100(6) Uani 0.55 1 d D . P D 1
H31A H 0.3617 0.5569 0.3801 0.151 Uiso 0.55 1 calc R . P D 1
H31B H 0.3654 0.5738 0.4151 0.151 Uiso 0.55 1 calc R . P D 1
H31C H 0.3047 0.5572 0.4004 0.151 Uiso 0.55 1 calc R . P D 1
C104 C 0.0745(7) 0.9577(6) 0.4838(4) 0.074(2) Uani 1 1 d . . . . .
H10I H 0.0781 0.9736 0.4634 0.111 Uiso 1 1 calc GR . . . .
H10J H 0.1117 0.9603 0.4942 0.111 Uiso 1 1 calc GR . . . .
H10K H 0.0456 0.9796 0.4951 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.1462(7) 0.8195(8) 0.3234(4) 0.103(4) Uani 1 1 d D . . . .
C32 C 0.3880(12) 0.6683(14) 0.3808(7) 0.100(6) Uani 0.55 1 d D . P D 1
H32A H 0.4071 0.6464 0.3647 0.151 Uiso 0.55 1 calc R . P D 1
H32B H 0.3808 0.7077 0.3738 0.151 Uiso 0.55 1 calc R . P D 1
H32C H 0.4128 0.6693 0.3987 0.151 Uiso 0.55 1 calc R . P D 1
C03L C 0.3837(11) 0.6090(11) 0.6130(7) 0.150(5) Uani 1 1 d . . . . .
C83 C 0.4851(9) 0.7062(12) 0.6788(5) 0.136(5) Uani 1 1 d . . . E 1
H83A H 0.4518 0.7078 0.6924 0.204 Uiso 1 1 calc GR . . E 1
H83B H 0.5205 0.7035 0.6908 0.204 Uiso 1 1 calc GR . . E 1
H83C H 0.4819 0.6725 0.6657 0.204 Uiso 1 1 calc GR . . E 1
C106 C -0.0168(6) 0.5472(7) 0.5627(4) 0.0784(18) Uani 1 1 d D . . . .
H10L H -0.0185 0.5707 0.5811 0.118 Uiso 1 1 calc GR . . . .
H10M H -0.0325 0.5089 0.5669 0.118 Uiso 1 1 calc GR . . . .
H10N H -0.0393 0.5656 0.5467 0.118 Uiso 1 1 calc GR . . . .
C36A C 0.1122(12) 0.8746(12) 0.3120(6) 0.103(4) Uani 0.65 1 d D . P A 1
H36A H 0.0718 0.8718 0.3182 0.155 Uiso 0.65 1 calc R . P A 1
H36B H 0.1293 0.9093 0.3208 0.155 Uiso 0.65 1 calc R . P A 1
H36C H 0.1143 0.8768 0.2899 0.155 Uiso 0.65 1 calc R . P A 1
C86 C 0.4508(9) 0.6607(12) 0.4707(5) 0.146(5) Uani 1 1 d D . . . .
H86A H 0.4212 0.6319 0.4662 0.218 Uiso 1 1 calc GR . . . .
H86B H 0.4872 0.6493 0.4612 0.218 Uiso 1 1 calc GR . . . .
H86C H 0.4387 0.6982 0.4629 0.218 Uiso 1 1 calc GR . . . .
C35A C 0.2061(9) 0.8296(15) 0.3124(6) 0.103(4) Uani 0.65 1 d D . P A 1
H35A H 0.2219 0.8639 0.3222 0.155 Uiso 0.65 1 calc R . P A 1
H35B H 0.2301 0.7961 0.3174 0.155 Uiso 0.65 1 calc R . P A 1
H35C H 0.2057 0.8352 0.2905 0.155 Uiso 0.65 1 calc R . P A 1
C87 C 0.4645(9) 0.6037(11) 0.5179(6) 0.146(5) Uani 1 1 d D . . . .
H87A H 0.4611 0.6047 0.5400 0.218 Uiso 1 1 calc GR . . . .
H87B H 0.5021 0.5877 0.5123 0.218 Uiso 1 1 calc GR . . . .
H87C H 0.4338 0.5795 0.5095 0.218 Uiso 1 1 calc GR . . . .
C03U C -0.0560(10) 0.4219(11) 0.3802(6) 0.133(5) Uani 1 1 d . . . . .
H03D H -0.0865 0.4106 0.3661 0.200 Uiso 1 1 calc GR . . . .
H03E H -0.0202 0.4284 0.3690 0.200 Uiso 1 1 calc GR . . . .
H03F H -0.0671 0.4574 0.3906 0.200 Uiso 1 1 calc GR . . . .
C2AA C 0.3829(9) 0.9275(11) 0.5042(7) 0.152(4) Uani 1 1 d D . . . .
H2AA H 0.3680 0.9588 0.5155 0.182 Uiso 1 1 calc R . . . .
O1AA O 0.4342(7) 0.9253(8) 0.4980(5) 0.152(4) Uani 1 1 d D . . . .
C63 C 0.4213(8) 0.7913(8) 0.6159(4) 0.083(5) Uani 1 1 d . . . . .
H63 H 0.4544 0.7914 0.6033 0.100 Uiso 1 1 calc R . . . .
C39 C -0.0503(11) 0.6654(12) 0.3487(5) 0.123(6) Uani 0.8 1 d D . P B 1
H39A H -0.0087 0.6616 0.3454 0.185 Uiso 0.8 1 calc R . P B 1
H39B H -0.0711 0.6444 0.3329 0.185 Uiso 0.8 1 calc R . P B 1
H39C H -0.0611 0.7061 0.3481 0.185 Uiso 0.8 1 calc R . P B 1
C82 C 0.5335(9) 0.7496(13) 0.6358(5) 0.136(5) Uani 1 1 d . . . F 1
H82A H 0.5240 0.7149 0.6243 0.204 Uiso 1 1 calc GR . . F 1
H82B H 0.5708 0.7444 0.6458 0.204 Uiso 1 1 calc GR . . F 1
H82C H 0.5355 0.7827 0.6221 0.204 Uiso 1 1 calc GR . . F 1
C30 C 0.2935(12) 0.6406(14) 0.3592(5) 0.100(6) Uani 0.55 1 d D . P D 1
H30A H 0.3133 0.6195 0.3431 0.151 Uiso 0.55 1 calc R . P D 1
H30B H 0.2564 0.6223 0.3634 0.151 Uiso 0.55 1 calc R . P D 1
H30C H 0.2872 0.6805 0.3528 0.151 Uiso 0.55 1 calc R . P D 1
N18 N 0.4228(9) 0.5794(9) 0.6185(6) 0.150(5) Uani 1 1 d . . . G 2
C79A C 0.2155(11) 0.5576(16) 0.7294(7) 0.109(6) Uani 0.6 1 d D . P H 1
H79A H 0.1868 0.5452 0.7145 0.164 Uiso 0.6 1 calc R . P H 1
H79B H 0.2264 0.5248 0.7421 0.164 Uiso 0.6 1 calc R . P H 1
H79C H 0.1992 0.5881 0.7421 0.164 Uiso 0.6 1 calc R . P H 1
C78A C 0.2930(15) 0.5285(13) 0.6952(6) 0.109(6) Uani 0.6 1 d D . P H 1
H78A H 0.2641 0.5155 0.6805 0.164 Uiso 0.6 1 calc R . P H 1
H78B H 0.3281 0.5399 0.6844 0.164 Uiso 0.6 1 calc R . P H 1
H78C H 0.3018 0.4972 0.7092 0.164 Uiso 0.6 1 calc R . P H 1
C80A C 0.3139(13) 0.5998(14) 0.7351(7) 0.109(6) Uani 0.6 1 d D . P H 1
H80A H 0.3230 0.5681 0.7489 0.164 Uiso 0.6 1 calc R . P H 1
H80B H 0.3489 0.6113 0.7243 0.164 Uiso 0.6 1 calc R . P H 1
H80C H 0.2993 0.6327 0.7467 0.164 Uiso 0.6 1 calc R . P H 1
C79 C 0.256(2) 0.6087(19) 0.7436(7) 0.109(6) Uani 0.4 1 d D . P H 2
H79D H 0.2664 0.5823 0.7599 0.164 Uiso 0.4 1 calc R . P H 2
H79E H 0.2778 0.6445 0.7456 0.164 Uiso 0.4 1 calc R . P H 2
H79F H 0.2145 0.6173 0.7448 0.164 Uiso 0.4 1 calc R . P H 2
C80 C 0.3355(12) 0.579(2) 0.7085(10) 0.109(6) Uani 0.4 1 d D . P H 2
H80D H 0.3523 0.5508 0.7225 0.164 Uiso 0.4 1 calc R . P H 2
H80E H 0.3444 0.5678 0.6877 0.164 Uiso 0.4 1 calc R . P H 2
H80F H 0.3517 0.6171 0.7127 0.164 Uiso 0.4 1 calc R . P H 2
C78 C 0.246(2) 0.5194(14) 0.7092(11) 0.109(6) Uani 0.4 1 d D . P H 2
H78D H 0.2610 0.4949 0.7254 0.164 Uiso 0.4 1 calc R . P H 2
H78E H 0.2037 0.5200 0.7102 0.164 Uiso 0.4 1 calc R . P H 2
H78F H 0.2580 0.5040 0.6896 0.164 Uiso 0.4 1 calc R . P H 2
C32A C 0.3961(11) 0.6409(17) 0.3994(8) 0.100(6) Uani 0.45 1 d D . P D 2
H32D H 0.4201 0.6206 0.3846 0.151 Uiso 0.45 1 calc R . P D 2
H32E H 0.4091 0.6809 0.4011 0.151 Uiso 0.45 1 calc R . P D 2
H32F H 0.3992 0.6220 0.4191 0.151 Uiso 0.45 1 calc R . P D 2
C31A C 0.311(2) 0.5779(12) 0.3867(9) 0.100(6) Uani 0.45 1 d D . P D 2
H31D H 0.3320 0.5581 0.3705 0.151 Uiso 0.45 1 calc R . P D 2
H31E H 0.3188 0.5584 0.4060 0.151 Uiso 0.45 1 calc R . P D 2
H31F H 0.2698 0.5771 0.3825 0.151 Uiso 0.45 1 calc R . P D 2
C30A C 0.3268(19) 0.6697(15) 0.3582(6) 0.100(6) Uani 0.45 1 d D . P D 2
H30D H 0.3473 0.6471 0.3429 0.151 Uiso 0.45 1 calc R . P D 2
H30E H 0.2861 0.6731 0.3525 0.151 Uiso 0.45 1 calc R . P D 2
H30F H 0.3439 0.7082 0.3595 0.151 Uiso 0.45 1 calc R . P D 2
C38A C -0.027(4) 0.588(3) 0.374(2) 0.123(6) Uani 0.2 1 d D . P B 2
H38D H -0.0438 0.5649 0.3577 0.185 Uiso 0.2 1 calc R . P B 2
H38E H 0.0111 0.6021 0.3675 0.185 Uiso 0.2 1 calc R . P B 2
H38F H -0.0232 0.5652 0.3922 0.185 Uiso 0.2 1 calc R . P B 2
C40A C -0.124(2) 0.621(4) 0.394(2) 0.123(6) Uani 0.2 1 d D . P B 2
H40D H -0.1481 0.6557 0.3982 0.185 Uiso 0.2 1 calc R . P B 2
H40E H -0.1446 0.5954 0.3807 0.185 Uiso 0.2 1 calc R . P B 2
H40F H -0.1171 0.6017 0.4137 0.185 Uiso 0.2 1 calc R . P B 2
C39A C -0.081(4) 0.679(4) 0.3527(16) 0.123(6) Uani 0.2 1 d D . P B 2
H39D H -0.1056 0.7102 0.3592 0.185 Uiso 0.2 1 calc R . P B 2
H39E H -0.0449 0.6945 0.3443 0.185 Uiso 0.2 1 calc R . P B 2
H39F H -0.1002 0.6557 0.3372 0.185 Uiso 0.2 1 calc R . P B 2
C35 C 0.2037(16) 0.788(2) 0.3156(11) 0.103(4) Uani 0.35 1 d D . P A 2
H35D H 0.2052 0.7513 0.3264 0.155 Uiso 0.35 1 calc R . P A 2
H35E H 0.2057 0.7811 0.2938 0.155 Uiso 0.35 1 calc R . P A 2
H35F H 0.2363 0.8122 0.3218 0.155 Uiso 0.35 1 calc R . P A 2
C36 C 0.140(2) 0.8768(16) 0.3076(12) 0.103(4) Uani 0.35 1 d D . P A 2
H36D H 0.1705 0.9030 0.3147 0.155 Uiso 0.35 1 calc R . P A 2
H36E H 0.1441 0.8713 0.2857 0.155 Uiso 0.35 1 calc R . P A 2
H36F H 0.1024 0.8933 0.3121 0.155 Uiso 0.35 1 calc R . P A 2
C34 C 0.100(2) 0.776(2) 0.313(2) 0.103(4) Uani 0.35 1 d D . P A 2
H34D H 0.1054 0.7394 0.3240 0.155 Uiso 0.35 1 calc R . P A 2
H34E H 0.0615 0.7912 0.3178 0.155 Uiso 0.35 1 calc R . P A 2
H34F H 0.1032 0.7691 0.2914 0.155 Uiso 0.35 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O12 2.296(10) . ?
Gd1 O9 2.476(8) . ?
Gd1 O1 2.392(9) . ?
Gd1 O10 2.330(9) . ?
Gd1 O11 2.406(9) . ?
Gd1 O14 2.455(10) . ?
Gd1 N1 2.521(11) . ?
Gd1 N2 2.520(12) . ?
Mn1 O9 2.091(8) . ?
Mn1 O2 1.947(8) . ?
Mn1 O3 1.874(8) . ?
Mn1 O4 1.934(9) . ?
Mn1 O1 1.976(9) . ?
Mn2 O12 2.099(9) . ?
Mn2 O5 2.152(8) . ?
Mn2 O9 2.277(8) . ?
Mn2 O2 2.223(8) . ?
Mn2 O15 2.187(11) . ?
Mn2 O13 2.225(10) . ?
O12 C102 1.418(17) . ?
O5 C51 1.359(14) . ?
O9 C89 1.431(17) . ?
O2 C27 1.356(14) . ?
O3 C6 1.337(15) . ?
O15 C105 1.202(16) . ?
O4 C13 1.364(15) . ?
O1 C20 1.354(15) . ?
O10 H10 0.875(14) . ?
O10 C95 1.379(16) . ?
O11 H11 0.871(13) . ?
O11 C96 1.409(16) . ?
O14 C104 1.393(16) . ?
O8 H8 0.8400 . ?
O8 C72 1.359(16) . ?
O7 H7 0.8400 . ?
O7 C65 1.390(18) . ?
O6 H6 0.8400 . ?
O6 C58 1.377(16) . ?
N1 C94 1.361(19) . ?
N1 C90 1.338(18) . ?
O13 C103 1.379(17) . ?
N2 C101 1.323(18) . ?
N2 C97 1.331(18) . ?
C15 C14 1.49(2) . ?
C15 C20 1.414(18) . ?
C15 C16 1.42(2) . ?
C57 C58 1.40(2) . ?
C57 C56 1.35(2) . ?
C57 C59 1.54(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.514(16) . ?
C45 C71 1.540(17) . ?
C45 C28 1.543(16) . ?
C46 C47 1.394(17) . ?
C46 C51 1.423(17) . ?
C53 C52 1.527(18) . ?
C53 C58 1.40(2) . ?
C53 C54 1.406(18) . ?
C1 C6 1.412(18) . ?
C1 C28 1.522(17) . ?
C1 C2 1.400(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C12 1.49(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(18) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.53(2) . ?
C51 C50 1.359(17) . ?
C71 C72 1.398(19) . ?
C71 C70 1.381(18) . ?
C50 C52 1.533(17) . ?
C50 C49 1.373(18) . ?
C22 C21 1.523(18) . ?
C22 C27 1.429(18) . ?
C22 C23 1.399(19) . ?
C72 C67 1.407(19) . ?
C24 C25 1.410(19) . ?
C24 C41 1.546(19) . ?
C24 C23 1.367(19) . ?
C6 C5 1.424(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.47(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C19 1.510(19) . ?
C5 C4 1.394(18) . ?
C5 C7 1.513(19) . ?
C12 C13 1.42(2) . ?
C12 C11 1.40(2) . ?
C28 H28 1.0000 . ?
C28 C26 1.527(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C70 H70 0.9500 . ?
C70 C69 1.41(2) . ?
N3 C105 1.366(16) . ?
N3 C107 1.462(16) . ?
N3 C106 1.443(16) . ?
C26 C27 1.403(17) . ?
C26 C25 1.348(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(19) . ?
C8 C13 1.389(19) . ?
C8 C7 1.530(19) . ?
C8 C9 1.359(19) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.49(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.422(19) . ?
C18 C17 1.38(2) . ?
C20 C19 1.38(2) . ?
C94 C93 1.36(2) . ?
C3 C4 1.41(2) . ?
C3 C29 1.493(18) . ?
C56 H56 0.9500 . ?
C56 C55 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(2) . ?
C64 C65 1.39(2) . ?
C64 C66 1.51(2) . ?
C64 C63 1.33(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.405(19) . ?
C25 H25 0.9500 . ?
C101 C100 1.33(2) . ?
C55 C54 1.35(2) . ?
C55 C77 1.52(2) . ?
C41 C43 1.537(17) . ?
C41 C42 1.542(18) . ?
C41 C44 1.501(18) . ?
C62 C61 1.38(2) . ?
C62 C81 1.51(3) . ?
C62 C63 1.44(2) . ?
C01U H01A 0.9800 . ?
C01U H01B 0.9800 . ?
C01U H01C 0.9800 . ?
C01U C03L 1.40(3) . ?
C10 C11 1.32(2) . ?
C10 C9 1.38(2) . ?
C10 C33 1.57(2) . ?
C97 C96 1.48(2) . ?
C97 C98 1.43(2) . ?
C4 H4 0.9500 . ?
C65 C60 1.37(2) . ?
C69 C68 1.38(2) . ?
C69 C85 1.55(3) . ?
C54 H54 0.9500 . ?
C105 H105 0.9500 . ?
C67 C68 1.38(2) . ?
C67 C66 1.50(2) . ?
C91 H91 0.9500 . ?
C91 C90 1.39(2) . ?
C91 C92 1.39(2) . ?
C23 H23 0.9500 . ?
C11 H11A 0.9500 . ?
C29 C31 1.54(2) . ?
C29 C32 1.51(2) . ?
C29 C30 1.57(2) . ?
C29 C32A 1.57(2) . ?
C29 C31A 1.52(2) . ?
C29 C30A 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C029 N02C 1.159(19) . ?
C029 C02O 1.410(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.53(2) . ?
C68 H68 0.9500 . ?
C93 H93 0.9500 . ?
C93 C92 1.41(2) . ?
C17 C37 1.54(2) . ?
C48 C73 1.505(19) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N02J C02W 1.47(2) . ?
N02J C031 1.46(2) . ?
N02J C2AA 1.41(2) . ?
C100 H100 0.9500 . ?
C100 C99 1.384(19) . ?
C98 H98 0.9500 . ?
C98 C99 1.340(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9 0.9500 . ?
C02O H02D 0.9800 . ?
C02O H02E 0.9800 . ?
C02O H02F 0.9800 . ?
C99 H99 0.9500 . ?
C92 H92 0.9500 . ?
N02R C02V 1.11(3) . ?
C77 C79A 1.54(2) . ?
C77 C78A 1.55(2) . ?
C77 C80A 1.50(2) . ?
C77 C79 1.54(2) . ?
C77 C80 1.55(2) . ?
C77 C78 1.53(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C02V C03U 1.39(3) . ?
C02W H02A 0.9800 . ?
C02W H02B 0.9800 . ?
C02W H02C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C73 1.527(16) . ?
C61 H61 0.9500 . ?
C61 C60 1.37(2) . ?
C85 C88 1.54(2) . ?
C85 C86 1.55(2) . ?
C85 C87 1.53(2) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34A C33 1.51(2) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C81 C84 1.54(3) . ?
C81 C83 1.52(3) . ?
C81 C82 1.53(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C73 C76 1.580(18) . ?
C73 C74 1.496(17) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C37 C40 1.52(2) . ?
C37 C38 1.55(2) . ?
C37 C39 1.55(2) . ?
C37 C38A 1.52(3) . ?
C37 C40A 1.56(3) . ?
C37 C39A 1.55(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C33 C36A 1.59(2) . ?
C33 C35A 1.49(2) . ?
C33 C35 1.56(2) . ?
C33 C36 1.51(2) . ?
C33 C34 1.55(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C03L N18 1.16(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C03U H03D 0.9800 . ?
C03U H03E 0.9800 . ?
C03U H03F 0.9800 . ?
C2AA H2AA 0.9500 . ?
C2AA O1AA 1.223(19) . ?
C63 H63 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C79 H79D 0.9800 . ?
C79 H79E 0.9800 . ?
C79 H79F 0.9800 . ?
C80 H80D 0.9800 . ?
C80 H80E 0.9800 . ?
C80 H80F 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 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
O12 Gd1 O9 71.7(3) . . ?
O12 Gd1 O1 87.7(3) . . ?
O12 Gd1 O10 102.6(4) . . ?
O12 Gd1 O11 129.1(3) . . ?
O12 Gd1 O14 147.9(3) . . ?
O12 Gd1 N1 88.1(4) . . ?
O12 Gd1 N2 65.7(4) . . ?
O9 Gd1 N1 64.2(3) . . ?
O9 Gd1 N2 128.4(3) . . ?
O1 Gd1 O9 66.7(3) . . ?
O1 Gd1 O11 84.2(3) . . ?
O1 Gd1 O14 80.7(3) . . ?
O1 Gd1 N1 129.4(4) . . ?
O1 Gd1 N2 83.5(3) . . ?
O10 Gd1 O9 129.6(3) . . ?
O10 Gd1 O1 162.7(3) . . ?
O10 Gd1 O11 78.5(3) . . ?
O10 Gd1 O14 96.7(4) . . ?
O10 Gd1 N1 65.6(4) . . ?
O10 Gd1 N2 88.1(4) . . ?
O11 Gd1 O9 144.6(3) . . ?
O11 Gd1 O14 79.5(3) . . ?
O11 Gd1 N1 133.7(4) . . ?
O11 Gd1 N2 63.5(4) . . ?
O14 Gd1 O9 76.3(3) . . ?
O14 Gd1 N1 76.8(4) . . ?
O14 Gd1 N2 141.0(4) . . ?
N2 Gd1 N1 138.3(4) . . ?
O2 Mn1 O9 82.1(3) . . ?
O2 Mn1 O1 89.4(3) . . ?
O3 Mn1 O9 102.9(3) . . ?
O3 Mn1 O2 90.9(4) . . ?
O3 Mn1 O4 91.3(4) . . ?
O3 Mn1 O1 174.7(4) . . ?
O4 Mn1 O9 101.6(3) . . ?
O4 Mn1 O2 175.2(4) . . ?
O4 Mn1 O1 88.0(4) . . ?
O1 Mn1 O9 82.4(3) . . ?
O12 Mn2 O5 157.9(4) . . ?
O12 Mn2 O9 79.4(3) . . ?
O12 Mn2 O2 107.6(3) . . ?
O12 Mn2 O15 90.1(4) . . ?
O12 Mn2 O13 84.5(4) . . ?
O5 Mn2 O9 106.9(3) . . ?
O5 Mn2 O2 94.4(3) . . ?
O5 Mn2 O15 91.2(4) . . ?
O5 Mn2 O13 73.9(3) . . ?
O2 Mn2 O9 72.2(3) . . ?
O2 Mn2 O13 160.2(4) . . ?
O15 Mn2 O9 155.4(4) . . ?
O15 Mn2 O2 90.3(4) . . ?
O15 Mn2 O13 105.6(4) . . ?
O13 Mn2 O9 95.6(3) . . ?
Mn2 O12 Gd1 109.8(4) . . ?
C102 O12 Gd1 124.1(8) . . ?
C102 O12 Mn2 123.8(9) . . ?
C51 O5 Mn2 120.8(7) . . ?
Mn1 O9 Gd1 100.7(3) . . ?
Mn1 O9 Mn2 99.5(3) . . ?
Mn2 O9 Gd1 98.3(3) . . ?
C89 O9 Gd1 118.7(7) . . ?
C89 O9 Mn1 119.6(8) . . ?
C89 O9 Mn2 116.2(8) . . ?
Mn1 O2 Mn2 106.0(3) . . ?
C27 O2 Mn1 121.8(7) . . ?
C27 O2 Mn2 131.2(7) . . ?
C6 O3 Mn1 123.1(8) . . ?
C105 O15 Mn2 133.4(10) . . ?
C13 O4 Mn1 122.9(8) . . ?
Mn1 O1 Gd1 107.2(4) . . ?
C20 O1 Gd1 132.1(7) . . ?
C20 O1 Mn1 120.6(7) . . ?
Gd1 O10 H10 123(3) . . ?
C95 O10 Gd1 127.6(8) . . ?
C95 O10 H10 109(3) . . ?
Gd1 O11 H11 125(2) . . ?
C96 O11 Gd1 125.8(8) . . ?
C96 O11 H11 109(2) . . ?
C104 O14 Gd1 138.2(10) . . ?
C72 O8 H8 109.5 . . ?
C65 O7 H7 109.5 . . ?
C58 O6 H6 109.5 . . ?
C94 N1 Gd1 116.6(9) . . ?
C90 N1 Gd1 120.6(9) . . ?
C90 N1 C94 122.7(12) . . ?
C103 O13 Mn2 133.9(11) . . ?
C101 N2 Gd1 118.9(9) . . ?
C101 N2 C97 121.3(13) . . ?
C97 N2 Gd1 119.7(10) . . ?
C20 C15 C14 120.9(12) . . ?
C20 C15 C16 119.1(13) . . ?
C16 C15 C14 119.9(12) . . ?
C58 C57 C59 121.2(13) . . ?
C56 C57 C58 118.1(15) . . ?
C56 C57 C59 120.7(14) . . ?
C46 C45 H45 107.4 . . ?
C46 C45 C71 108.0(9) . . ?
C46 C45 C28 110.1(10) . . ?
C71 C45 H45 107.4 . . ?
C71 C45 C28 116.2(9) . . ?
C28 C45 H45 107.4 . . ?
C47 C46 C45 123.0(11) . . ?
C47 C46 C51 118.5(11) . . ?
C51 C46 C45 118.4(10) . . ?
C58 C53 C52 122.0(11) . . ?
C58 C53 C54 116.3(13) . . ?
C54 C53 C52 121.4(13) . . ?
C6 C1 C28 122.9(11) . . ?
C2 C1 C6 120.4(12) . . ?
C2 C1 C28 116.4(11) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C12 C14 C15 111.1(13) . . ?
C12 C14 H14A 109.4 . . ?
C12 C14 H14B 109.4 . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.3(12) . . ?
C48 C47 H47 118.4 . . ?
O12 C102 H10A 109.6 . . ?
O12 C102 H10B 109.6 . . ?
O12 C102 C101 110.2(12) . . ?
H10A C102 H10B 108.1 . . ?
C101 C102 H10A 109.6 . . ?
C101 C102 H10B 109.6 . . ?
O5 C51 C46 117.9(10) . . ?
C50 C51 O5 123.3(11) . . ?
C50 C51 C46 118.8(12) . . ?
C72 C71 C45 118.0(11) . . ?
C70 C71 C45 121.0(11) . . ?
C70 C71 C72 121.0(12) . . ?
C51 C50 C52 121.6(11) . . ?
C51 C50 C49 121.6(12) . . ?
C49 C50 C52 116.8(12) . . ?
C27 C22 C21 121.2(12) . . ?
C23 C22 C21 120.0(12) . . ?
C23 C22 C27 118.7(13) . . ?
O8 C72 C71 121.9(12) . . ?
O8 C72 C67 119.8(13) . . ?
C71 C72 C67 118.3(13) . . ?
C25 C24 C41 119.0(12) . . ?
C23 C24 C25 117.1(12) . . ?
C23 C24 C41 123.9(13) . . ?
O3 C6 C1 122.8(11) . . ?
O3 C6 C5 119.2(11) . . ?
C1 C6 C5 118.0(12) . . ?
O9 C89 H89A 109.5 . . ?
O9 C89 H89B 109.5 . . ?
O9 C89 C90 110.9(12) . . ?
H89A C89 H89B 108.0 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C19 C21 C22 109.6(11) . . ?
C19 C21 H21A 109.8 . . ?
C19 C21 H21B 109.8 . . ?
C6 C5 C7 119.9(12) . . ?
C4 C5 C6 120.7(12) . . ?
C4 C5 C7 119.3(12) . . ?
C13 C12 C14 121.8(11) . . ?
C11 C12 C14 123.7(14) . . ?
C11 C12 C13 114.4(14) . . ?
C45 C28 H28 104.9 . . ?
C1 C28 C45 113.4(10) . . ?
C1 C28 H28 104.9 . . ?
C1 C28 C26 111.9(10) . . ?
C26 C28 C45 115.5(10) . . ?
C26 C28 H28 104.9 . . ?
C53 C52 C50 112.5(10) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C50 C52 H52A 109.1 . . ?
C50 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C71 C70 H70 120.1 . . ?
C71 C70 C69 119.9(14) . . ?
C69 C70 H70 120.1 . . ?
C105 N3 C107 122.0(13) . . ?
C105 N3 C106 120.6(14) . . ?
C106 N3 C107 117.0(13) . . ?
C27 C26 C28 122.2(10) . . ?
C25 C26 C28 116.0(11) . . ?
C25 C26 C27 121.6(12) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.5(12) . . ?
C3 C2 H2 118.8 . . ?
O6 C58 C57 119.4(14) . . ?
O6 C58 C53 119.9(12) . . ?
C53 C58 C57 120.6(12) . . ?
C13 C8 C7 118.6(12) . . ?
C9 C8 C13 120.8(14) . . ?
C9 C8 C7 120.5(14) . . ?
O2 C27 C22 117.6(11) . . ?
O2 C27 C26 124.8(11) . . ?
C26 C27 C22 117.5(12) . . ?
O10 C95 H95A 109.6 . . ?
O10 C95 H95B 109.6 . . ?
O10 C95 C94 110.4(13) . . ?
H95A C95 H95B 108.1 . . ?
C94 C95 H95A 109.6 . . ?
C94 C95 H95B 109.6 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(15) . . ?
O1 C20 C15 120.5(13) . . ?
O1 C20 C19 119.7(12) . . ?
C19 C20 C15 119.8(12) . . ?
O4 C13 C12 119.8(12) . . ?
O4 C13 C8 121.0(13) . . ?
C8 C13 C12 119.1(12) . . ?
N1 C94 C95 119.2(13) . . ?
N1 C94 C93 118.4(14) . . ?
C93 C94 C95 122.4(14) . . ?
C2 C3 C29 121.8(13) . . ?
C4 C3 C2 115.9(12) . . ?
C4 C3 C29 122.3(12) . . ?
C57 C56 H56 117.7 . . ?
C57 C56 C55 124.5(15) . . ?
C55 C56 H56 117.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(14) . . ?
C17 C16 H16 119.7 . . ?
C65 C64 C66 121.8(14) . . ?
C63 C64 C65 117.2(14) . . ?
C63 C64 C66 120.9(15) . . ?
C50 C49 H49 118.7 . . ?
C50 C49 C48 122.6(12) . . ?
C48 C49 H49 118.7 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(13) . . ?
C26 C25 H25 118.9 . . ?
N2 C101 C102 115.6(13) . . ?
N2 C101 C100 121.8(14) . . ?
C100 C101 C102 122.6(14) . . ?
C56 C55 C77 124.1(14) . . ?
C54 C55 C56 115.9(14) . . ?
C54 C55 C77 119.7(15) . . ?
C18 C19 C21 116.2(13) . . ?
C20 C19 C21 123.6(12) . . ?
C20 C19 C18 120.1(13) . . ?
C43 C41 C24 109.0(12) . . ?
C43 C41 C42 106.9(14) . . ?
C42 C41 C24 110.2(11) . . ?
C44 C41 C24 111.1(13) . . ?
C44 C41 C43 111.3(14) . . ?
C44 C41 C42 108.2(15) . . ?
C61 C62 C81 123.3(18) . . ?
C61 C62 C63 115.3(15) . . ?
C63 C62 C81 121.3(18) . . ?
H01A C01U H01B 109.5 . . ?
H01A C01U H01C 109.5 . . ?
H01B C01U H01C 109.5 . . ?
C03L C01U H01A 109.5 . . ?
C03L C01U H01B 109.5 . . ?
C03L C01U H01C 109.5 . . ?
C11 C10 C9 115.2(13) . . ?
C11 C10 C33 122.5(16) . . ?
C9 C10 C33 122.4(16) . . ?
N2 C97 C96 119.3(13) . . ?
N2 C97 C98 118.2(14) . . ?
C98 C97 C96 122.5(13) . . ?
C5 C4 C3 122.5(12) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C64 C65 O7 121.3(13) . . ?
C60 C65 O7 116.6(15) . . ?
C60 C65 C64 122.1(16) . . ?
C70 C69 C85 119.1(15) . . ?
C68 C69 C70 119.5(14) . . ?
C68 C69 C85 121.4(16) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 C53 124.3(15) . . ?
C55 C54 H54 117.8 . . ?
O15 C105 N3 122.7(15) . . ?
O15 C105 H105 118.7 . . ?
N3 C105 H105 118.7 . . ?
C72 C67 C66 119.0(14) . . ?
C68 C67 C72 120.7(14) . . ?
C68 C67 C66 120.2(14) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C92 C91 C90 119.6(14) . . ?
N1 C90 C89 116.8(13) . . ?
N1 C90 C91 119.7(14) . . ?
C91 C90 C89 123.4(14) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123.0(13) . . ?
C24 C23 H23 118.5 . . ?
C12 C11 H11A 115.9 . . ?
C10 C11 C12 128.1(16) . . ?
C10 C11 H11A 115.9 . . ?
C3 C29 C31 112.6(16) . . ?
C3 C29 C32 111.0(15) . . ?
C3 C29 C30 109.2(16) . . ?
C3 C29 C32A 102.9(16) . . ?
C3 C29 C31A 111.7(19) . . ?
C3 C29 C30A 112.3(17) . . ?
C31 C29 C30 106.9(18) . . ?
C32 C29 C31 110(2) . . ?
C32 C29 C30 107.0(18) . . ?
C31A C29 C32A 109(2) . . ?
C31A C29 C30A 111(2) . . ?
C30A C29 C32A 109(2) . . ?
C5 C7 C8 109.0(11) . . ?
C5 C7 H7A 109.9 . . ?
C5 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N02C C029 C02O 178(3) . . ?
C57 C59 H59A 109.6 . . ?
C57 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C57 110.1(12) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C69 C68 C67 120.6(14) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C94 C93 H93 119.4 . . ?
C94 C93 C92 121.2(14) . . ?
C92 C93 H93 119.4 . . ?
C18 C17 C16 120.3(15) . . ?
C18 C17 C37 119.7(17) . . ?
C16 C17 C37 119.9(16) . . ?
C47 C48 C49 115.2(11) . . ?
C47 C48 C73 119.9(12) . . ?
C49 C48 C73 124.8(12) . . ?
O11 C96 C97 108.8(12) . . ?
O11 C96 H96A 109.9 . . ?
O11 C96 H96B 109.9 . . ?
C97 C96 H96A 109.9 . . ?
C97 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C64 C66 H66A 108.4 . . ?
C64 C66 H66B 108.4 . . ?
C67 C66 C64 115.6(13) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.4 . . ?
C031 N02J C02W 121.1(19) . . ?
C2AA N02J C02W 115.7(19) . . ?
C2AA N02J C031 122.3(19) . . ?
C101 C100 H100 119.9 . . ?
C101 C100 C99 120.1(14) . . ?
C99 C100 H100 119.9 . . ?
C97 C98 H98 120.2 . . ?
C99 C98 C97 119.7(14) . . ?
C99 C98 H98 120.2 . . ?
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 . . ?
C8 C9 C10 122.4(15) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C029 C02O H02D 109.5 . . ?
C029 C02O H02E 109.5 . . ?
C029 C02O H02F 109.5 . . ?
H02D C02O H02E 109.5 . . ?
H02D C02O H02F 109.5 . . ?
H02E C02O H02F 109.5 . . ?
C100 C99 H99 120.6 . . ?
C98 C99 C100 118.8(15) . . ?
C98 C99 H99 120.6 . . ?
C91 C92 C93 117.9(14) . . ?
C91 C92 H92 121.0 . . ?
C93 C92 H92 121.0 . . ?
C55 C77 C79A 109.2(17) . . ?
C55 C77 C78A 107.4(15) . . ?
C55 C77 C79 104(2) . . ?
C55 C77 C80 102(2) . . ?
C55 C77 C78 118(2) . . ?
C79A C77 C78A 105(2) . . ?
C80A C77 C55 115.4(17) . . ?
C80A C77 C79A 110.7(19) . . ?
C80A C77 C78A 108.6(19) . . ?
C79 C77 C80 109(2) . . ?
C78 C77 C79 115(2) . . ?
C78 C77 C80 108(2) . . ?
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 . . ?
O13 C103 H10C 109.5 . . ?
O13 C103 H10D 109.5 . . ?
O13 C103 H10E 109.5 . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
N02R C02V C03U 175(3) . . ?
N02J C02W H02A 109.5 . . ?
N02J C02W H02B 109.5 . . ?
N02J C02W H02C 109.5 . . ?
H02A C02W H02B 109.5 . . ?
H02A C02W H02C 109.5 . . ?
H02B C02W H02C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
C62 C61 H61 119.0 . . ?
C60 C61 C62 121.9(14) . . ?
C60 C61 H61 119.0 . . ?
C88 C85 C69 114.1(19) . . ?
C88 C85 C86 107.8(19) . . ?
C86 C85 C69 109.5(18) . . ?
C87 C85 C69 107.8(18) . . ?
C87 C85 C88 109.2(19) . . ?
C87 C85 C86 108(2) . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
N02J C031 H03A 109.5 . . ?
N02J C031 H03B 109.5 . . ?
N02J C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C65 C60 C59 123.2(16) . . ?
C65 C60 C61 119.4(16) . . ?
C61 C60 C59 117.2(13) . . ?
C62 C81 C84 107(2) . . ?
C62 C81 C83 113(2) . . ?
C62 C81 C82 115(2) . . ?
C83 C81 C84 110(2) . . ?
C83 C81 C82 106(2) . . ?
C82 C81 C84 106(2) . . ?
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 . . ?
C48 C73 C75 112.7(12) . . ?
C48 C73 C76 109.5(12) . . ?
C75 C73 C76 106.0(13) . . ?
C74 C73 C48 110.5(14) . . ?
C74 C73 C75 109.1(13) . . ?
C74 C73 C76 108.8(15) . . ?
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 C38 112.8(17) . . ?
C17 C37 C39 110.5(17) . . ?
C17 C37 C40A 103(4) . . ?
C17 C37 C39A 112(4) . . ?
C40 C37 C17 105.4(17) . . ?
C40 C37 C38 109.2(19) . . ?
C40 C37 C39 111.2(17) . . ?
C39 C37 C38 108(2) . . ?
C38A C37 C17 106(4) . . ?
C38A C37 C40A 112(3) . . ?
C38A C37 C39A 116(4) . . ?
C39A C37 C40A 107(3) . . ?
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 . . ?
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 . . ?
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 . . ?
N3 C107 H10F 109.5 . . ?
N3 C107 H10G 109.5 . . ?
N3 C107 H10H 109.5 . . ?
H10F C107 H10G 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 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 . . ?
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 . . ?
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 . . ?
O14 C104 H10I 109.5 . . ?
O14 C104 H10J 109.5 . . ?
O14 C104 H10K 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C10 C33 C36A 105.1(17) . . ?
C34A C33 C10 109(2) . . ?
C34A C33 C36A 104(2) . . ?
C35A C33 C10 112.3(16) . . ?
C35A C33 C34A 121(2) . . ?
C35A C33 C36A 103.6(18) . . ?
C35 C33 C10 107(2) . . ?
C36 C33 C10 115(3) . . ?
C36 C33 C35 113(3) . . ?
C36 C33 C34 112(3) . . ?
C34 C33 C10 105(4) . . ?
C34 C33 C35 103(3) . . ?
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 . . ?
N18 C03L C01U 176(4) . . ?
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 . . ?
N3 C106 H10L 109.5 . . ?
N3 C106 H10M 109.5 . . ?
N3 C106 H10N 109.5 . . ?
H10L C106 H10M 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 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 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 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 . . ?
C02V C03U H03D 109.5 . . ?
C02V C03U H03E 109.5 . . ?
C02V C03U H03F 109.5 . . ?
H03D C03U H03E 109.5 . . ?
H03D C03U H03F 109.5 . . ?
H03E C03U H03F 109.5 . . ?
N02J C2AA H2AA 120.3 . . ?
O1AA C2AA N02J 119(2) . . ?
O1AA C2AA H2AA 120.3 . . ?
C64 C63 C62 124.1(17) . . ?
C64 C63 H63 118.0 . . ?
C62 C63 H63 118.0 . . ?
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 . . ?
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 . . ?
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 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77 C78A H78A 109.5 . . ?
C77 C78A H78B 109.5 . . ?
C77 C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C77 C80A H80A 109.5 . . ?
C77 C80A H80B 109.5 . . ?
C77 C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C77 C79 H79D 109.5 . . ?
C77 C79 H79E 109.5 . . ?
C77 C79 H79F 109.5 . . ?
H79D C79 H79E 109.5 . . ?
H79D C79 H79F 109.5 . . ?
H79E C79 H79F 109.5 . . ?
C77 C80 H80D 109.5 . . ?
C77 C80 H80E 109.5 . . ?
C77 C80 H80F 109.5 . . ?
H80D C80 H80E 109.5 . . ?
H80D C80 H80F 109.5 . . ?
H80E C80 H80F 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
C77 C78 H78F 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C33 C36 H36D 109.5 . . ?
C33 C36 H36E 109.5 . . ?
C33 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 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 O12 C102 C101 28.3(17) . . . . ?
Gd1 O9 C89 C90 34.6(16) . . . . ?
Gd1 O1 C20 C15 86.5(14) . . . . ?
Gd1 O1 C20 C19 -95.0(14) . . . . ?
Gd1 O10 C95 C94 8(2) . . . . ?
Gd1 O11 C96 C97 19.2(16) . . . . ?
Gd1 N1 C94 C95 -4(2) . . . . ?
Gd1 N1 C94 C93 176.3(13) . . . . ?
Gd1 N1 C90 C89 8(2) . . . . ?
Gd1 N1 C90 C91 -172.1(12) . . . . ?
Gd1 N2 C101 C102 1.3(17) . . . . ?
Gd1 N2 C101 C100 -177.0(12) . . . . ?
Gd1 N2 C97 C96 -4.7(18) . . . . ?
Gd1 N2 C97 C98 175.8(10) . . . . ?
Mn1 O9 C89 C90 158.3(10) . . . . ?
Mn1 O2 C27 C22 -93.8(11) . . . . ?
Mn1 O2 C27 C26 88.3(13) . . . . ?
Mn1 O3 C6 C1 -91.3(13) . . . . ?
Mn1 O3 C6 C5 90.5(13) . . . . ?
Mn1 O4 C13 C12 91.8(14) . . . . ?
Mn1 O4 C13 C8 -89.5(15) . . . . ?
Mn1 O1 C20 C15 -89.4(12) . . . . ?
Mn1 O1 C20 C19 89.2(13) . . . . ?
Mn2 O12 C102 C101 -132.9(10) . . . . ?
Mn2 O5 C51 C46 89.9(11) . . . . ?
Mn2 O5 C51 C50 -91.1(13) . . . . ?
Mn2 O9 C89 C90 -82.3(13) . . . . ?
Mn2 O2 C27 C22 72.8(14) . . . . ?
Mn2 O2 C27 C26 -105.1(12) . . . . ?
Mn2 O15 C105 N3 -162.7(11) . . . . ?
O12 C102 C101 N2 -17.0(19) . . . . ?
O12 C102 C101 C100 161.3(14) . . . . ?
O5 C51 C50 C52 -1.6(19) . . . . ?
O5 C51 C50 C49 -178.9(12) . . . . ?
O9 Mn1 O3 C6 170.0(9) . . . . ?
O9 C89 C90 N1 -27(2) . . . . ?
O9 C89 C90 C91 153.0(16) . . . . ?
O2 Mn1 O3 C6 88.0(9) . . . . ?
O3 C6 C5 C4 -178.8(12) . . . . ?
O3 C6 C5 C7 -2.1(18) . . . . ?
O4 Mn1 O3 C6 -87.7(9) . . . . ?
O1 C20 C19 C21 -3(2) . . . . ?
O1 C20 C19 C18 179.7(12) . . . . ?
O10 C95 C94 N1 -2(2) . . . . ?
O10 C95 C94 C93 177.8(16) . . . . ?
O8 C72 C67 C68 175.9(13) . . . . ?
O8 C72 C67 C66 -1.4(19) . . . . ?
O7 C65 C60 C59 4(2) . . . . ?
O7 C65 C60 C61 178.6(13) . . . . ?
N1 C94 C93 C92 -4(3) . . . . ?
N2 C101 C100 C99 1(2) . . . . ?
N2 C97 C96 O11 -8.0(19) . . . . ?
N2 C97 C98 C99 1(2) . . . . ?
C15 C14 C12 C13 -87.9(17) . . . . ?
C15 C14 C12 C11 86.9(18) . . . . ?
C15 C20 C19 C21 175.2(12) . . . . ?
C15 C20 C19 C18 -2(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C37 178.4(14) . . . . ?
C57 C56 C55 C54 -2(2) . . . . ?
C57 C56 C55 C77 -175.8(16) . . . . ?
C57 C59 C60 C65 86.2(18) . . . . ?
C57 C59 C60 C61 -88.6(16) . . . . ?
C45 C46 C47 C48 177.8(13) . . . . ?
C45 C46 C51 O5 1.3(16) . . . . ?
C45 C46 C51 C50 -177.7(11) . . . . ?
C45 C71 C72 O8 3.8(18) . . . . ?
C45 C71 C72 C67 -179.0(11) . . . . ?
C45 C71 C70 C69 -179.9(13) . . . . ?
C45 C28 C26 C27 48.9(15) . . . . ?
C45 C28 C26 C25 -135.8(11) . . . . ?
C46 C45 C71 C72 -86.0(13) . . . . ?
C46 C45 C71 C70 93.3(13) . . . . ?
C46 C45 C28 C1 -173.2(10) . . . . ?
C46 C45 C28 C26 55.7(13) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C46 C47 C48 C73 -178.4(13) . . . . ?
C46 C51 C50 C52 177.4(11) . . . . ?
C46 C51 C50 C49 0.1(19) . . . . ?
C1 C6 C5 C4 2.9(19) . . . . ?
C1 C6 C5 C7 179.6(12) . . . . ?
C1 C28 C26 C27 -82.9(14) . . . . ?
C1 C28 C26 C25 92.5(13) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C29 -177.5(13) . . . . ?
C14 C15 C20 O1 0.2(19) . . . . ?
C14 C15 C20 C19 -178.4(13) . . . . ?
C14 C15 C16 C17 179.3(14) . . . . ?
C14 C12 C13 O4 -6(2) . . . . ?
C14 C12 C13 C8 175.5(14) . . . . ?
C14 C12 C11 C10 -176.5(18) . . . . ?
C47 C46 C51 O5 178.6(11) . . . . ?
C47 C46 C51 C50 -0.5(18) . . . . ?
C47 C48 C73 C75 170.9(14) . . . . ?
C47 C48 C73 C76 53.2(19) . . . . ?
C47 C48 C73 C74 -67(2) . . . . ?
C102 C101 C100 C99 -177.1(14) . . . . ?
C51 C46 C47 C48 1(2) . . . . ?
C51 C50 C52 C53 -95.5(15) . . . . ?
C51 C50 C49 C48 0(2) . . . . ?
C71 C45 C46 C47 -80.4(14) . . . . ?
C71 C45 C46 C51 96.7(12) . . . . ?
C71 C45 C28 C1 -50.0(14) . . . . ?
C71 C45 C28 C26 178.9(10) . . . . ?
C71 C72 C67 C68 -1(2) . . . . ?
C71 C72 C67 C66 -178.6(12) . . . . ?
C71 C70 C69 C68 -1(2) . . . . ?
C71 C70 C69 C85 -179.1(16) . . . . ?
C50 C49 C48 C47 0(2) . . . . ?
C50 C49 C48 C73 177.9(14) . . . . ?
C22 C21 C19 C18 85.1(15) . . . . ?
C22 C21 C19 C20 -92.0(16) . . . . ?
C72 C71 C70 C69 -1(2) . . . . ?
C72 C67 C68 C69 0(2) . . . . ?
C72 C67 C66 C64 84.9(18) . . . . ?
C6 C1 C28 C45 -48.4(16) . . . . ?
C6 C1 C28 C26 84.5(14) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C6 C5 C7 C8 -94.6(14) . . . . ?
C21 C22 C27 O2 5.3(17) . . . . ?
C21 C22 C27 C26 -176.7(11) . . . . ?
C21 C22 C23 C24 176.3(12) . . . . ?
C28 C45 C46 C47 47.4(15) . . . . ?
C28 C45 C46 C51 -135.4(11) . . . . ?
C28 C45 C71 C72 149.8(11) . . . . ?
C28 C45 C71 C70 -30.9(16) . . . . ?
C28 C1 C6 O3 4.3(19) . . . . ?
C28 C1 C6 C5 -177.5(11) . . . . ?
C28 C1 C2 C3 176.0(12) . . . . ?
C28 C26 C27 O2 -7.1(18) . . . . ?
C28 C26 C27 C22 175.0(11) . . . . ?
C28 C26 C25 C24 -175.5(11) . . . . ?
C52 C53 C58 O6 11.3(19) . . . . ?
C52 C53 C58 C57 -171.2(11) . . . . ?
C52 C53 C54 C55 172.4(13) . . . . ?
C52 C50 C49 C48 -177.3(13) . . . . ?
C70 C71 C72 O8 -175.4(12) . . . . ?
C70 C71 C72 C67 1.8(19) . . . . ?
C70 C69 C68 C67 1(2) . . . . ?
C70 C69 C85 C88 175.5(18) . . . . ?
C70 C69 C85 C86 55(2) . . . . ?
C70 C69 C85 C87 -63(2) . . . . ?
C2 C1 C6 O3 178.0(12) . . . . ?
C2 C1 C6 C5 -3.8(19) . . . . ?
C2 C1 C28 C45 137.7(12) . . . . ?
C2 C1 C28 C26 -89.5(13) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C29 C31 -1(2) . . . . ?
C2 C3 C29 C32 -125(2) . . . . ?
C2 C3 C29 C30 117.2(18) . . . . ?
C2 C3 C29 C32A -84(2) . . . . ?
C2 C3 C29 C31A 33(3) . . . . ?
C2 C3 C29 C30A 159(2) . . . . ?
C58 C57 C56 C55 3(2) . . . . ?
C58 C57 C59 C60 -89.4(16) . . . . ?
C58 C53 C52 C50 88.8(15) . . . . ?
C58 C53 C54 C55 -2(2) . . . . ?
C27 C22 C21 C19 88.6(15) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C27 C26 C25 C24 -0.1(19) . . . . ?
C95 C94 C93 C92 175.9(17) . . . . ?
C18 C17 C37 C40 82(2) . . . . ?
C18 C17 C37 C38 -37(3) . . . . ?
C18 C17 C37 C39 -157.9(17) . . . . ?
C18 C17 C37 C38A -62(4) . . . . ?
C18 C17 C37 C40A 56(4) . . . . ?
C18 C17 C37 C39A 171(4) . . . . ?
C20 C15 C14 C12 93.5(15) . . . . ?
C20 C15 C16 C17 2(2) . . . . ?
C13 C12 C11 C10 -1(3) . . . . ?
C13 C8 C7 C5 91.8(16) . . . . ?
C13 C8 C9 C10 0(3) . . . . ?
C94 N1 C90 C89 -175.3(16) . . . . ?
C94 N1 C90 C91 5(3) . . . . ?
C94 C93 C92 C91 5(3) . . . . ?
C56 C57 C58 O6 173.6(13) . . . . ?
C56 C57 C58 C53 -4(2) . . . . ?
C56 C57 C59 C60 89.7(17) . . . . ?
C56 C55 C54 C53 1(2) . . . . ?
C56 C55 C77 C79A 118(2) . . . . ?
C56 C55 C77 C78A -128(2) . . . . ?
C56 C55 C77 C80A -7(3) . . . . ?
C56 C55 C77 C79 51(3) . . . . ?
C56 C55 C77 C80 -62(3) . . . . ?
C56 C55 C77 C78 179(3) . . . . ?
C16 C15 C14 C12 -84.3(15) . . . . ?
C16 C15 C20 O1 178.0(12) . . . . ?
C16 C15 C20 C19 -0.6(19) . . . . ?
C16 C17 C37 C40 -97(2) . . . . ?
C16 C17 C37 C38 144(2) . . . . ?
C16 C17 C37 C39 24(2) . . . . ?
C16 C17 C37 C38A 120(4) . . . . ?
C16 C17 C37 C40A -122(4) . . . . ?
C16 C17 C37 C39A -8(4) . . . . ?
C64 C65 C60 C59 -177.6(14) . . . . ?
C64 C65 C60 C61 -3(2) . . . . ?
C49 C50 C52 C53 81.9(15) . . . . ?
C49 C48 C73 C75 -7(2) . . . . ?
C49 C48 C73 C76 -124.5(16) . . . . ?
C49 C48 C73 C74 115.7(18) . . . . ?
C25 C24 C41 C43 -54.6(17) . . . . ?
C25 C24 C41 C42 62.4(17) . . . . ?
C25 C24 C41 C44 -177.7(15) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
C25 C26 C27 O2 177.8(11) . . . . ?
C25 C26 C27 C22 -0.1(18) . . . . ?
C101 N2 C97 C96 179.1(14) . . . . ?
C101 N2 C97 C98 0(2) . . . . ?
C101 C100 C99 C98 0(2) . . . . ?
C19 C18 C17 C16 -2(2) . . . . ?
C19 C18 C17 C37 179.2(15) . . . . ?
C41 C24 C25 C26 177.7(12) . . . . ?
C41 C24 C23 C22 -177.0(13) . . . . ?
C62 C61 C60 C65 2(2) . . . . ?
C62 C61 C60 C59 176.8(15) . . . . ?
C97 N2 C101 C102 177.5(13) . . . . ?
C97 N2 C101 C100 -1(2) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C4 C5 C7 C8 82.1(15) . . . . ?
C4 C3 C29 C31 -179.8(19) . . . . ?
C4 C3 C29 C32 57(2) . . . . ?
C4 C3 C29 C30 -61(2) . . . . ?
C4 C3 C29 C32A 98(2) . . . . ?
C4 C3 C29 C31A -145(2) . . . . ?
C4 C3 C29 C30A -20(3) . . . . ?
C65 C64 C66 C67 -92.3(18) . . . . ?
C65 C64 C63 C62 -2(3) . . . . ?
C54 C53 C52 C50 -85.7(15) . . . . ?
C54 C53 C58 O6 -174.0(11) . . . . ?
C54 C53 C58 C57 3.6(19) . . . . ?
C54 C55 C77 C79A -55(2) . . . . ?
C54 C55 C77 C78A 58(2) . . . . ?
C54 C55 C77 C80A 179.2(19) . . . . ?
C54 C55 C77 C79 -122(2) . . . . ?
C54 C55 C77 C80 124(2) . . . . ?
C54 C55 C77 C78 6(3) . . . . ?
C90 N1 C94 C95 179.1(16) . . . . ?
C90 N1 C94 C93 -1(3) . . . . ?
C90 C91 C92 C93 -1(3) . . . . ?
C23 C22 C21 C19 -88.7(14) . . . . ?
C23 C22 C27 O2 -177.4(11) . . . . ?
C23 C22 C27 C26 0.6(18) . . . . ?
C23 C24 C25 C26 -0.3(19) . . . . ?
C23 C24 C41 C43 123.2(16) . . . . ?
C23 C24 C41 C42 -119.8(16) . . . . ?
C23 C24 C41 C44 0(2) . . . . ?
C11 C12 C13 O4 179.0(14) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C10 C9 C8 -1(3) . . . . ?
C11 C10 C33 C34A -54(3) . . . . ?
C11 C10 C33 C36A 57(2) . . . . ?
C11 C10 C33 C35A 169(2) . . . . ?
C11 C10 C33 C35 -152(3) . . . . ?
C11 C10 C33 C36 82(3) . . . . ?
C11 C10 C33 C34 -43(3) . . . . ?
C29 C3 C4 C5 176.7(13) . . . . ?
C7 C5 C4 C3 -176.8(13) . . . . ?
C7 C8 C13 O4 5(2) . . . . ?
C7 C8 C13 C12 -176.0(14) . . . . ?
C7 C8 C9 C10 176.3(15) . . . . ?
C59 C57 C58 O6 -7(2) . . . . ?
C59 C57 C58 C53 175.2(13) . . . . ?
C59 C57 C56 C55 -176.1(15) . . . . ?
C68 C69 C85 C88 -3(3) . . . . ?
C68 C69 C85 C86 -124(2) . . . . ?
C68 C69 C85 C87 119(2) . . . . ?
C68 C67 C66 C64 -92.4(18) . . . . ?
C17 C18 C19 C21 -173.9(14) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C96 C97 C98 C99 -178.1(14) . . . . ?
C66 C64 C65 O7 -3(2) . . . . ?
C66 C64 C65 C60 179.0(14) . . . . ?
C66 C64 C63 C62 -178.0(16) . . . . ?
C66 C67 C68 C69 177.1(14) . . . . ?
C98 C97 C96 O11 171.4(13) . . . . ?
C9 C8 C13 O4 -178.4(14) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C9 C8 C7 C5 -84.5(17) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C9 C10 C33 C34A 127(2) . . . . ?
C9 C10 C33 C36A -122(2) . . . . ?
C9 C10 C33 C35A -10(3) . . . . ?
C9 C10 C33 C35 29(3) . . . . ?
C9 C10 C33 C36 -98(3) . . . . ?
C9 C10 C33 C34 138(3) . . . . ?
C92 C91 C90 N1 -4(3) . . . . ?
C92 C91 C90 C89 176.3(16) . . . . ?
C77 C55 C54 C53 175.7(14) . . . . ?
C02W N02J C2AA O1AA 168(3) . . . . ?
C61 C62 C81 C84 -76(3) . . . . ?
C61 C62 C81 C83 45(3) . . . . ?
C61 C62 C81 C82 166(2) . . . . ?
C61 C62 C63 C64 1(3) . . . . ?
C85 C69 C68 C67 179.4(17) . . . . ?
C031 N02J C2AA O1AA -2(5) . . . . ?
C81 C62 C61 C60 -178(2) . . . . ?
C81 C62 C63 C64 178(2) . . . . ?
C107 N3 C105 O15 175.0(16) . . . . ?
C33 C10 C11 C12 -177.8(17) . . . . ?
C33 C10 C9 C8 178.5(16) . . . . ?
C106 N3 C105 O15 2(3) . . . . ?
C63 C64 C65 O7 -178.6(15) . . . . ?
C63 C64 C65 C60 3(2) . . . . ?
C63 C64 C66 C67 84(2) . . . . ?
C63 C62 C61 C60 -1(3) . . . . ?
C63 C62 C81 C84 107(2) . . . . ?
C63 C62 C81 C83 -132(2) . . . . ?
C63 C62 C81 C82 -11(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.073 0.073 0.250 567.0 114.5 ?
2 0.073 -0.073 0.750 567.0 113.9 ?
3 -0.036 0.355 0.730 108.2 24.8 ?
4 -0.145 0.536 0.480 108.2 24.4 ?
5 0.145 0.464 0.980 108.2 25.3 ?
6 0.036 0.645 0.230 108.2 25.4 ?
7 0.427 0.427 0.500 567.0 114.9 ?
8 0.355 0.964 0.270 108.2 24.3 ?
9 0.573 0.573 1.000 567.0 114.0 ?
10 0.464 0.145 0.020 108.2 24.4 ?
11 0.536 0.855 0.520 108.2 25.0 ?
12 0.645 0.036 0.770 108.2 25.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
