#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:06:39 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705687.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_7705687
loop_
_publ_author_name
'Coletta, Marco'
'Sanz, Sergio'
'Cutler, Daniel J.'
'Teat, Simon J.'
'Gagnon, Kevin J.'
'Singh, Mukesh K.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
Magneto-structural studies of an unusual
[MnIIIMnIIGdIII(OR)4]4-
partial cubane from 2,2'-bis-p- t
Bu-calix[4]arene.
;
_journal_issue 42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 14790
_journal_page_last 14797
_journal_paper_doi 10.1039/d0dt02731f
_journal_volume 49
_journal_year 2020
_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
_space_group_crystal_system tetragonal
_space_group_IT_number 92
_space_group_name_Hall 'P 4abw 2nw'
_space_group_name_H-M_alt 'P 41 21 2'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_date 2016-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC. 2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 23.2275(8)
_cell_length_b 23.2275(8)
_cell_length_c 44.2459(18)
_cell_measurement_temperature 100(2)
_cell_volume 23871.4(15)
_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)'
_diffrn_ambient_temperature 100.15
_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 '\f and \w shutterless scans'
_diffrn_radiation_type Synchrotron
_diffrn_radiation_wavelength 0.7749
_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_source 'Advanced Light Source, station 11.3.1'
_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 \l/2 correction factor is Not present.
;
_exptl_crystal_colour Purple
_exptl_crystal_density_diffrn 1.206
_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
_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_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_restrained_S_all 1.036
_refine_ls_R_factor_all 0.0844
_refine_ls_R_factor_gt 0.0653
_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/[\s^2^(Fo^2^)+(0.0600P)^2^+141.7042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1510
_refine_ls_wR_factor_ref 0.1718
_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_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL bistbcMnGd_a.res in P4(1)2(1)2
REM Old TITL bistbcMnGd in P4(1)2(1)2
REM SHELXT solution in P4(1)2(1)2
REM R1 0.221, Rweak 0.018, Alpha 0.008, Orientation as input
REM Flack x = 0.088 ( 0.006 ) from Parsons' quotients
REM Formula found by SHELXT: C102 N16 O17 Mn2 Gd
REM Green/brown tablet
REM Data were cut at 0.94 Angstroms as R(int) > 25%
REM Solved by SHELXT 2014/4
REM Cell refinement by SAINT v8.34a
REM 9283 input reflections Min.2Th 4.841 Max.2Th 48.699
REM Estimated minimum and maximum transmission: 0.6157 0.7451
CELL 0.7749 23.2275 23.2275 44.2459 90 90 90
ZERR 8 0.0008 0.0008 0.0018 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-Y,0.5+X,0.25+Z
SYMM 0.5+Y,0.5-X,0.75+Z
SYMM 0.5-X,0.5+Y,0.25-Z
SYMM 0.5+X,0.5-Y,0.75-Z
SYMM +Y,+X,-Z
SYMM -Y,-X,0.5-Z
SFAC C H Gd Mn N O
DISP C 0.004 0.002 13.6
DISP Gd -0.1 4.539 20408.38
DISP H 0 0 0.67
DISP Mn 0.353 0.859 3818.99
DISP N 0.008 0.004 23.92
DISP O 0.013 0.007 40.17
UNIT 928 1208 8 16 56 128
EQIV $1 -1+Y,1+X,1-Z
DFIX 1.2 O15 C105
DFIX 1.45 N3 C105 N3 C107 N3 C106
DFIX 1.2 O1AA C2AA
DFIX 1.45 N02J C2AA N02J C031 N02J C02W
DFIX 1.54 C78A C77 C78 C77 C79A C77 C79 C77 C80A C77 C80 C77
DFIX 1.54 C74 C73 C76 C73 C73 C75
DFIX 1.54 C86 C85 C88 C85 C87 C85
DFIX 1.54 C32 C29 C32A C29 C30A C29 C30 C29 C31A C29 C31 C29
DFIX 1.54 C43 C41 C44 C41 C42 C41
DFIX 1.35 C02O C029
DFIX 1.54 C39 C37 C37 C39A C40 C37 C40A C37 C38 C37 C38A C37
DFIX 1.54 C35 C33 C35A C33 C36 C33 C36A C33 C34 C33 C33 C34A
DFIX 0.87 0.01 O11 H11
DFIX 0.87 0.01 O10 H10
DANG 2.54 C105 C106
DANG 2.54 C106 C107
DANG 2.54 C107 C105
DANG 2.54 C02W C031
DANG 2.54 C031 C2AA
DANG 2.54 C2AA C02W
DANG 2.54 C78A C79A
DANG 2.54 C79A C80A
DANG 2.54 C80A C78A
DANG 2.54 C78 C79
DANG 2.54 C79 C80
DANG 2.54 C80 C78
DANG 2.54 C74 C76
DANG 2.54 C76 C75
DANG 2.54 C75 C74
DANG 2.54 C86 C87
DANG 2.54 C86 C88
DANG 2.54 C88 C87
DANG 2.54 C32 C30
DANG 2.54 C30 C31
DANG 2.54 C31 C32
DANG 2.54 C30A C31A
DANG 2.54 C31A C32A
DANG 2.54 C32A C30A
DANG 2.54 C43 C44
DANG 2.54 C44 C42
DANG 2.54 C42 C43
DANG 2.54 C39 C40
DANG 2.54 C40 C38
DANG 2.54 C38 C39
DANG 2.54 C38A C39A
DANG 2.54 C39A C40A
DANG 2.54 C40A C38A
DANG 2.54 C35 C36
DANG 2.54 C36 C34
DANG 2.54 C34 C35
DANG 2.54 C35A C36A
DANG 2.54 C36A C34A
DANG 2.54 C34A C35A
DANG 1.880134 0.02 C96 H11
DANG 3.000508 0.02 Gd1 H11
DANG 1.863779 0.02 C95 H10
DANG 2.915276 0.02 Gd1 H10
EADP C105 C106 N3 C107
EADP O1AA C2AA N02J C031 C02W
EADP C78A C78 C79A C79 C80A C80
EADP C84 C82 C81 C83
EADP C86 C88 C85 C87
EADP C32A C32 C30A C30 C31A C31
EADP C37 C38A C38 C39 C39A C40 C40A
EADP C35 C35A C33 C36 C36A C34 C34A
EADP C03U N02R C02V
EADP N18 C03L C01U
EADP C101 C100 C99 C98 C97 C96 O11 O12 C102 N2
EADP C89 C90 O10 C95 C94 C93 C92 C91 N1
EADP N02C C029 C02O
EADP O14 C104
EADP O15 C105 N3 C107 C106
L.S. 10
PLAN 5
SIZE 0.3 0.3 0.1
TEMP -173
FREE Mn2 Mn1
FREE Gd1 Mn2
FREE Gd1 Mn1
FREE H11 H10_$1
BOND $H
MORE -1
CONF
ABIN
fmap 2
acta
REM
REM
REM
WGHT 0.060000 141.704193
FVAR 0.13601
GD1 3 0.004968 0.830013 0.512995 11.00000 0.05257 0.05840 =
0.04945 -0.00055 -0.00595 0.01213
MN1 4 0.126357 0.765785 0.479145 11.00000 0.04954 0.04915 =
0.04204 -0.00110 -0.00253 0.00456
MN2 4 0.093594 0.723093 0.549015 11.00000 0.04719 0.05333 =
0.04111 0.00255 0.00143 0.01228
O12 6 0.008806 0.753855 0.546031 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
O5 6 0.175094 0.702748 0.569541 11.00000 0.04235 0.04354 =
0.04988 0.01338 -0.00352 0.00754
O9 6 0.107254 0.803862 0.520767 11.00000 0.05573 0.04036 =
0.04188 -0.00626 0.00466 0.00827
O2 6 0.120429 0.695604 0.502997 11.00000 0.05285 0.03776 =
0.04237 -0.00629 -0.00152 0.00962
O3 6 0.206883 0.761278 0.479742 11.00000 0.04877 0.05440 =
0.03222 0.00223 0.00375 0.00737
O15 6 0.061195 0.636489 0.558318 11.00000 0.06679 0.08296 =
0.08536 0.00979 0.01303 -0.00571
O4 6 0.128854 0.832112 0.452767 11.00000 0.06517 0.04741 =
0.03791 -0.00429 0.00008 0.00057
O1 6 0.041665 0.766715 0.474941 11.00000 0.06121 0.04986 =
0.04462 0.00765 -0.00353 0.00157
O10 6 -0.051839 0.896299 0.538945 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
H10 2 -0.084635 0.908992 0.531873 10.50000 -1.50000
O11 6 -0.066969 0.852564 0.475690 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
H11 2 -0.071285 0.885842 0.466902 10.50000 -1.50000
O14 6 0.057570 0.900272 0.482062 11.00000 0.08714 0.05334 =
0.08106 0.00757 -0.01219 -0.01412
O8 6 0.259429 0.764900 0.558950 11.00000 0.06232 0.04282 =
0.05983 0.00244 0.00340 0.00216
AFIX 147
H8 2 0.238758 0.738209 0.565758 11.00000 -1.50000
AFIX 0
O7 6 0.268216 0.814411 0.610917 11.00000 0.08758 0.06987 =
0.06584 -0.01585 -0.01305 0.01261
AFIX 147
H7 2 0.264190 0.798910 0.593895 11.00000 -1.50000
AFIX 0
O6 6 0.183396 0.750330 0.632338 11.00000 0.08129 0.06606 =
0.06864 0.00453 -0.01790 0.00457
AFIX 147
H6 2 0.208839 0.764510 0.621087 11.00000 -1.50000
AFIX 0
N1 5 0.058679 0.888910 0.551667 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
O13 6 0.094423 0.768033 0.593419 11.00000 0.07235 0.08193 =
0.05661 -0.00394 0.00084 0.03176
N2 5 -0.081404 0.764450 0.510914 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
C15 1 0.005613 0.763466 0.424063 11.00000 0.04383 0.05506 =
0.05171 -0.00497 -0.01694 0.01843
C57 1 0.249311 0.723315 0.671475 11.00000 0.05983 0.07408 =
0.03843 -0.00519 0.00026 0.02464
C45 1 0.241913 0.667985 0.520606 11.00000 0.04782 0.03344 =
0.03455 -0.00888 0.00415 0.01506
AFIX 13
H45 2 0.213643 0.700390 0.521688 11.00000 -1.20000
AFIX 0
C46 1 0.228117 0.626965 0.546180 11.00000 0.03834 0.05051 =
0.04229 0.00901 -0.00406 0.01334
C53 1 0.188461 0.651326 0.647755 11.00000 0.05168 0.06405 =
0.03474 0.00382 0.00283 0.01433
C1 1 0.252936 0.673702 0.463085 11.00000 0.05320 0.05030 =
0.03684 -0.00347 0.00707 -0.00097
C14 1 0.023748 0.824123 0.418270 11.00000 0.07981 0.07904 =
0.04714 0.00463 -0.02287 0.01497
AFIX 23
H14A 2 -0.004393 0.842815 0.404627 11.00000 -1.20000
H14B 2 0.024112 0.845706 0.437563 11.00000 -1.20000
AFIX 0
C47 1 0.249140 0.570816 0.547406 11.00000 0.04893 0.05719 =
0.04243 -0.00443 -0.00295 0.00756
AFIX 43
H47 2 0.272077 0.557353 0.531095 11.00000 -1.20000
AFIX 0
C102 1 -0.040056 0.722517 0.555918 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
AFIX 23
H10A 2 -0.054832 0.739452 0.574929 11.00000 -1.20000
H10B 2 -0.029002 0.682098 0.560009 11.00000 -1.20000
AFIX 0
C51 1 0.194262 0.647500 0.570708 11.00000 0.03424 0.05923 =
0.04492 0.00802 0.00133 0.00061
C71 1 0.302103 0.693452 0.526435 11.00000 0.05091 0.05028 =
0.04375 0.00878 -0.00695 -0.00190
C50 1 0.183387 0.611545 0.594244 11.00000 0.04969 0.04465 =
0.05669 -0.00088 -0.00356 0.00989
C22 1 0.069633 0.615848 0.482132 11.00000 0.06320 0.05561 =
0.03865 0.00136 0.00391 -0.00825
C72 1 0.306184 0.742108 0.544904 11.00000 0.04447 0.06304 =
0.04861 0.01308 -0.01087 -0.00661
C24 1 0.120787 0.530815 0.464676 11.00000 0.06198 0.04611 =
0.04890 -0.00302 -0.00078 0.00073
C6 1 0.237309 0.731967 0.459210 11.00000 0.04950 0.04595 =
0.05347 -0.00079 -0.00637 0.00748
C89 1 0.145471 0.846079 0.533107 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
AFIX 23
H89A 2 0.160924 0.870329 0.516592 11.00000 -1.20000
H89B 2 0.178276 0.826551 0.543056 11.00000 -1.20000
AFIX 0
C21 1 0.012561 0.647446 0.485516 11.00000 0.03996 0.05321 =
0.06083 0.00696 0.01310 0.00126
AFIX 23
H21A 2 -0.018649 0.619415 0.489475 11.00000 -1.20000
H21B 2 0.014618 0.674303 0.502857 11.00000 -1.20000
AFIX 0
C5 1 0.256382 0.760688 0.432600 11.00000 0.05072 0.05467 =
0.04436 0.00030 -0.00041 -0.00553
C12 1 0.082092 0.826345 0.404300 11.00000 0.07973 0.07833 =
0.03177 -0.00238 -0.00448 -0.00349
C28 1 0.233195 0.637713 0.489913 11.00000 0.04126 0.04024 =
0.05174 0.00334 0.00524 0.00632
AFIX 13
H28 2 0.259995 0.604031 0.490359 11.00000 -1.20000
AFIX 0
C52 1 0.149394 0.631552 0.622020 11.00000 0.04378 0.04941 =
0.04376 0.00380 0.00740 0.00589
AFIX 23
H52A 2 0.123762 0.663699 0.616122 11.00000 -1.20000
H52B 2 0.124887 0.599510 0.629244 11.00000 -1.20000
AFIX 0
C70 1 0.350686 0.668574 0.514058 11.00000 0.05138 0.06571 =
0.05651 -0.00073 0.00509 -0.00378
AFIX 43
H70 2 0.347300 0.635290 0.501708 11.00000 -1.20000
AFIX 0
N3 5 0.042371 0.541773 0.553065 11.00000 0.06679 0.08296 =
0.08536 0.00979 0.01303 -0.00571
C26 1 0.173638 0.611708 0.484741 11.00000 0.05683 0.04470 =
0.03313 -0.00181 0.01891 -0.00685
C2 1 0.283308 0.644604 0.440431 11.00000 0.05185 0.04353 =
0.06566 -0.00322 0.01069 -0.00314
AFIX 43
H2 2 0.292328 0.605092 0.443318 11.00000 -1.20000
AFIX 0
C58 1 0.207466 0.708210 0.650208 11.00000 0.04947 0.06756 =
0.05244 0.01474 0.00349 0.01670
C8 1 0.186071 0.825617 0.407819 11.00000 0.06970 0.06243 =
0.05238 0.01430 -0.00616 -0.00139
C27 1 0.122847 0.642750 0.490060 11.00000 0.03223 0.05993 =
0.04765 0.00408 0.00911 -0.00803
C95 1 -0.036341 0.929625 0.563432 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
AFIX 23
H95A 2 -0.057929 0.916867 0.581525 11.00000 -1.20000
H95B 2 -0.046363 0.970351 0.559448 11.00000 -1.20000
AFIX 0
C18 1 -0.028044 0.649242 0.433441 11.00000 0.06746 0.04941 =
0.08469 -0.00532 -0.02265 0.00306
AFIX 43
H18 2 -0.040692 0.610929 0.436958 11.00000 -1.20000
AFIX 0
C20 1 0.015546 0.737166 0.452398 11.00000 0.05014 0.06821 =
0.04127 -0.01483 0.00694 0.01449
C13 1 0.132864 0.827699 0.422087 11.00000 0.06171 0.05201 =
0.05308 0.01265 0.00925 0.01217
C94 1 0.026534 0.924708 0.569228 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
C3 1 0.301262 0.672127 0.413108 11.00000 0.07165 0.05949 =
0.05092 -0.02601 0.02243 -0.01963
C56 1 0.268095 0.682225 0.690695 11.00000 0.07921 0.07823 =
0.05517 -0.00674 -0.01640 -0.00546
AFIX 43
H56 2 0.295091 0.693202 0.705760 11.00000 -1.20000
AFIX 0
C16 1 -0.020160 0.730772 0.400610 11.00000 0.06234 0.08097 =
0.05988 0.00796 -0.01390 0.02051
AFIX 43
H16 2 -0.026165 0.747767 0.381337 11.00000 -1.20000
AFIX 0
C64 1 0.370950 0.804601 0.603535 11.00000 0.05567 0.06542 =
0.06252 0.00106 -0.01429 -0.01556
C49 1 0.204336 0.556304 0.594834 11.00000 0.06423 0.04618 =
0.04140 0.00566 0.00169 -0.00501
AFIX 43
H49 2 0.195614 0.532654 0.611743 11.00000 -1.20000
AFIX 0
C25 1 0.172647 0.558450 0.472645 11.00000 0.05505 0.04850 =
0.04782 -0.00365 0.00633 -0.00066
AFIX 43
H25 2 0.208038 0.538911 0.469385 11.00000 -1.20000
AFIX 0
C101 1 -0.087175 0.724078 0.531784 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
C55 1 0.250844 0.625580 0.689967 11.00000 0.07031 0.07864 =
0.04303 0.00308 -0.01466 -0.00205
C19 1 -0.000320 0.680548 0.456922 11.00000 0.04901 0.07414 =
0.05717 -0.01862 -0.02011 0.00973
C41 1 0.123352 0.470673 0.449783 11.00000 0.07473 0.06337 =
0.07779 -0.02636 -0.00422 -0.00893
C62 1 0.428806 0.776689 0.647242 11.00000 0.05874 0.09399 =
0.08690 0.01536 -0.01633 -0.01859
C01U 1 0.337174 0.646456 0.608235 11.00000 0.11411 0.11938 =
0.21764 0.06421 -0.02467 0.02918
AFIX 137
H01A 2 0.339119 0.662157 0.587703 11.00000 -1.50000
H01B 2 0.338942 0.678027 0.622899 11.00000 -1.50000
H01C 2 0.300968 0.625355 0.610808 11.00000 -1.50000
AFIX 0
C10 1 0.141812 0.821507 0.358859 11.00000 0.10441 0.10142 =
0.03298 0.00254 -0.00161 -0.01117
C97 1 -0.118459 0.768918 0.488077 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
C4 1 0.287258 0.731148 0.410467 11.00000 0.06663 0.04972 =
0.04712 0.00138 0.00041 -0.00476
AFIX 43
H4 2 0.299346 0.751456 0.392943 11.00000 -1.20000
AFIX 0
C65 1 0.322871 0.802402 0.622048 11.00000 0.07269 0.06145 =
0.05672 -0.01263 -0.01284 -0.01833
C69 1 0.405305 0.692664 0.519785 11.00000 0.05675 0.08955 =
0.07193 0.00065 0.01290 -0.00416
C54 1 0.211188 0.612036 0.668792 11.00000 0.05643 0.06406 =
0.05597 0.00506 0.01689 0.00029
AFIX 43
H54 2 0.197769 0.573425 0.668065 11.00000 -1.20000
AFIX 0
C105 1 0.077086 0.589114 0.551228 11.00000 0.06679 0.08296 =
0.08536 0.00979 0.01303 -0.00571
AFIX 43
H105 2 0.115348 0.584413 0.544054 11.00000 -1.20000
AFIX 0
C67 1 0.360957 0.766141 0.549906 11.00000 0.05931 0.06897 =
0.05274 0.01216 -0.00180 0.00066
C91 1 0.143211 0.910144 0.579027 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
AFIX 43
H91 2 0.183119 0.903986 0.582439 11.00000 -1.20000
AFIX 0
C90 1 0.115537 0.882699 0.555211 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
C23 1 0.070840 0.560320 0.469876 11.00000 0.04632 0.05838 =
0.06261 -0.00384 -0.01562 -0.00451
AFIX 43
H23 2 0.035338 0.542314 0.464945 11.00000 -1.20000
AFIX 0
C11 1 0.091866 0.822723 0.373239 11.00000 0.09080 0.08872 =
0.06131 0.01513 -0.02462 -0.01074
AFIX 43
H11A 2 0.058488 0.820903 0.360868 11.00000 -1.20000
AFIX 0
C29 1 0.331590 0.639886 0.388637 11.00000 0.07172 0.07431 =
0.06902 -0.01788 0.02660 -0.01173
C7 1 0.240398 0.823057 0.427343 11.00000 0.07113 0.05822 =
0.05010 -0.00023 -0.00067 -0.00936
AFIX 23
H7A 2 0.272381 0.843235 0.417021 11.00000 -1.20000
H7B 2 0.233328 0.842377 0.446939 11.00000 -1.20000
AFIX 0
C029 1 0.127700 0.639118 0.377098 11.00000 0.11383 0.10380 =
0.06572 -0.01675 0.00855 -0.01551
C59 1 0.274148 0.784917 0.672820 11.00000 0.08435 0.06402 =
0.06130 -0.00811 -0.01024 -0.00164
AFIX 23
H59A 2 0.244396 0.812874 0.666394 11.00000 -1.20000
H59B 2 0.285384 0.794173 0.693849 11.00000 -1.20000
AFIX 0
N02C 5 0.122566 0.618155 0.353476 11.00000 0.11383 0.10380 =
0.06572 -0.01675 0.00855 -0.01551
C68 1 0.409524 0.741457 0.537388 11.00000 0.04884 0.08206 =
0.07672 -0.00576 -0.01795 -0.00476
AFIX 43
H68 2 0.446190 0.758267 0.540944 11.00000 -1.20000
AFIX 0
C93 1 0.053446 0.954833 0.591553 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
AFIX 43
H93 2 0.032099 0.981899 0.603108 11.00000 -1.20000
AFIX 0
C17 1 -0.036590 0.674425 0.405580 11.00000 0.06669 0.09171 =
0.07244 -0.01404 -0.02526 0.01171
C48 1 0.238168 0.533326 0.571429 11.00000 0.08437 0.04178 =
0.05547 0.01038 0.00849 0.02293
C96 1 -0.110753 0.815226 0.465612 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
AFIX 23
H96A 2 -0.100069 0.798506 0.445809 11.00000 -1.20000
H96B 2 -0.147194 0.836814 0.463116 11.00000 -1.20000
AFIX 0
C66 1 0.366297 0.817585 0.570239 11.00000 0.07909 0.08120 =
0.06479 0.00300 -0.01653 -0.01886
AFIX 23
H66A 2 0.332341 0.842605 0.567017 11.00000 -1.20000
H66B 2 0.400770 0.839726 0.564072 11.00000 -1.20000
AFIX 0
N02J 5 0.346086 0.883050 0.494251 11.00000 0.11228 0.14286 =
0.20078 -0.01141 0.01463 -0.00396
C100 1 -0.130479 0.686489 0.531196 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
AFIX 43
H100 2 -0.133874 0.658382 0.546691 11.00000 -1.20000
AFIX 0
C98 1 -0.164903 0.728428 0.486489 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
AFIX 43
H98 2 -0.191571 0.730017 0.470231 11.00000 -1.20000
AFIX 0
C43 1 0.162200 0.473751 0.421719 11.00000 0.10018 0.08805 =
0.10239 -0.03835 0.03166 -0.00744
AFIX 137
H43A 2 0.145122 0.499969 0.406860 11.00000 -1.50000
H43B 2 0.165918 0.435279 0.412838 11.00000 -1.50000
H43C 2 0.200334 0.487969 0.427559 11.00000 -1.50000
AFIX 0
C9 1 0.189833 0.822590 0.377206 11.00000 0.07764 0.08679 =
0.04813 0.00405 0.00828 0.00374
AFIX 43
H9 2 0.226858 0.821170 0.368114 11.00000 -1.20000
AFIX 0
C02O 1 0.132464 0.666117 0.405535 11.00000 0.11383 0.10380 =
0.06572 -0.01675 0.00855 -0.01551
AFIX 137
H02D 2 0.113240 0.703654 0.404876 11.00000 -1.50000
H02E 2 0.173219 0.671500 0.410520 11.00000 -1.50000
H02F 2 0.114243 0.641962 0.420971 11.00000 -1.50000
AFIX 0
C99 1 -0.170531 0.688298 0.508059 11.00000 0.05084 0.07680 =
0.06904 0.00876 -0.00363 0.00581
AFIX 43
H99 2 -0.201468 0.661569 0.507473 11.00000 -1.20000
AFIX 0
C92 1 0.112207 0.946619 0.597811 11.00000 0.06025 0.08025 =
0.07251 -0.02420 -0.01384 0.01772
AFIX 43
H92 2 0.130147 0.965447 0.614383 11.00000 -1.20000
AFIX 0
N02R 5 -0.038555 0.341675 0.416774 11.00000 0.09829 0.13632 =
0.16538 0.02351 0.00390 -0.00705
C77 1 0.269183 0.580603 0.712922 11.00000 0.11566 0.08600 =
0.06678 0.02188 -0.02620 0.00669
C42 1 0.151055 0.426862 0.471564 11.00000 0.14183 0.04726 =
0.09933 -0.02393 -0.00392 0.00251
AFIX 137
H42A 2 0.190091 0.439517 0.476712 11.00000 -1.50000
H42B 2 0.152790 0.389031 0.461800 11.00000 -1.50000
H42C 2 0.127887 0.424197 0.490022 11.00000 -1.50000
AFIX 0
C103 1 0.052387 0.792578 0.611257 11.00000 0.08988 0.14010 =
0.06348 -0.00746 0.01738 0.05192
AFIX 137
H10C 2 0.021568 0.807735 0.598393 11.00000 -1.50000
H10D 2 0.069147 0.824026 0.623115 11.00000 -1.50000
H10E 2 0.036570 0.763416 0.624942 11.00000 -1.50000
AFIX 0
C02V 1 -0.047576 0.378309 0.401352 11.00000 0.09829 0.13632 =
0.16538 0.02351 0.00390 -0.00705
C02W 1 0.287992 0.882664 0.507703 11.00000 0.11228 0.14286 =
0.20078 -0.01141 0.01463 -0.00396
AFIX 137
H02A 2 0.259141 0.879387 0.491634 11.00000 -1.50000
H02B 2 0.281810 0.918511 0.518924 11.00000 -1.50000
H02C 2 0.284423 0.849836 0.521490 11.00000 -1.50000
AFIX 0
C75 1 0.255341 0.442482 0.601387 11.00000 0.12752 0.06082 =
0.06314 0.01877 -0.01236 0.02017
AFIX 137
H75A 2 0.268829 0.466945 0.617986 11.00000 -1.50000
H75B 2 0.277354 0.406490 0.601224 11.00000 -1.50000
H75C 2 0.214387 0.433874 0.604203 11.00000 -1.50000
AFIX 0
C61 1 0.379118 0.776433 0.664294 11.00000 0.06951 0.08577 =
0.05092 0.00221 -0.00467 -0.01151
AFIX 43
H61 2 0.381376 0.766661 0.685110 11.00000 -1.20000
AFIX 0
C85 1 0.459137 0.664696 0.505329 11.00000 0.06682 0.19461 =
0.17508 -0.05146 0.02003 -0.01302
PART 1
C34A 1 0.110912 0.769229 0.312058 10.65000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H34A 2 0.072967 0.769764 0.321737 10.65000 -1.50000
H34B 2 0.106266 0.772184 0.290098 10.65000 -1.50000
H34C 2 0.130630 0.733144 0.317016 10.65000 -1.50000
AFIX 0
PART 0
C031 1 0.366663 0.834803 0.476112 11.00000 0.11228 0.14286 =
0.20078 -0.01141 0.01463 -0.00396
AFIX 137
H03A 2 0.361649 0.798898 0.487441 11.00000 -1.50000
H03B 2 0.407545 0.840286 0.471453 11.00000 -1.50000
H03C 2 0.344618 0.832817 0.457255 11.00000 -1.50000
AFIX 0
C60 1 0.326687 0.789831 0.652127 11.00000 0.09293 0.06027 =
0.05420 -0.00303 -0.00676 -0.00653
C81 1 0.486931 0.760356 0.659663 11.00000 0.08883 0.18742 =
0.13117 0.01404 -0.03406 0.01933
C44 1 0.064188 0.449479 0.441857 11.00000 0.11936 0.10971 =
0.13031 -0.05652 -0.00289 -0.02235
AFIX 137
H44A 2 0.036990 0.461070 0.457658 11.00000 -1.50000
H44B 2 0.064680 0.407402 0.440247 11.00000 -1.50000
H44C 2 0.052274 0.466130 0.422491 11.00000 -1.50000
AFIX 0
C73 1 0.263834 0.473853 0.571396 11.00000 0.10484 0.04796 =
0.05645 0.00540 0.01485 0.00455
C76 1 0.331113 0.478177 0.566560 11.00000 0.09920 0.08364 =
0.10067 0.02192 0.03331 0.04523
AFIX 137
H76A 2 0.339088 0.492946 0.546239 11.00000 -1.50000
H76B 2 0.348383 0.439922 0.568812 11.00000 -1.50000
H76C 2 0.347585 0.504344 0.581630 11.00000 -1.50000
AFIX 0
C37 1 -0.065979 0.639878 0.380112 11.00000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
C88 1 0.515573 0.697628 0.511275 11.00000 0.06682 0.19461 =
0.17508 -0.05146 0.02003 -0.01302
AFIX 137
H88A 2 0.515981 0.733103 0.499287 11.00000 -1.50000
H88B 2 0.548389 0.673476 0.505527 11.00000 -1.50000
H88C 2 0.518254 0.707256 0.532793 11.00000 -1.50000
AFIX 0
PART 1
C40 1 -0.130370 0.644792 0.386261 10.80000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H40A 2 -0.151704 0.623569 0.370736 10.80000 -1.50000
H40B 2 -0.139037 0.628559 0.406192 10.80000 -1.50000
H40C 2 -0.141763 0.685407 0.385808 10.80000 -1.50000
AFIX 0
C84 1 0.508226 0.811585 0.678775 11.00000 0.08883 0.18742 =
0.13117 0.01404 -0.03406 0.01933
AFIX 137
H84A 2 0.501953 0.847499 0.667628 11.00000 -1.50000
H84B 2 0.549394 0.806992 0.682983 11.00000 -1.50000
H84C 2 0.486872 0.812834 0.697866 11.00000 -1.50000
AFIX 0
PART 0
C107 1 0.060816 0.485317 0.542115 11.00000 0.06679 0.08296 =
0.08536 0.00979 0.01303 -0.00571
AFIX 137
H10F 2 0.038321 0.474900 0.524193 11.00000 -1.50000
H10G 2 0.054718 0.456487 0.557967 11.00000 -1.50000
H10H 2 0.101772 0.486725 0.536847 11.00000 -1.50000
AFIX 0
C74 1 0.238629 0.438413 0.546450 11.00000 0.24713 0.04200 =
0.07888 0.01062 -0.04158 0.00650
AFIX 137
H74A 2 0.197146 0.433944 0.549743 11.00000 -1.50000
H74B 2 0.256959 0.400414 0.546216 11.00000 -1.50000
H74C 2 0.245272 0.457668 0.527054 11.00000 -1.50000
AFIX 0
PART 1
C38 1 -0.048505 0.575312 0.380047 10.80000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H38A 2 -0.007124 0.571956 0.376101 10.80000 -1.50000
H38B 2 -0.057404 0.558263 0.399761 10.80000 -1.50000
H38C 2 -0.069963 0.554992 0.364240 10.80000 -1.50000
AFIX 0
C31 1 0.341790 0.576119 0.396797 10.55000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H31A 2 0.361735 0.556902 0.380089 10.55000 -1.50000
H31B 2 0.365413 0.573750 0.415107 10.55000 -1.50000
H31C 2 0.304700 0.557200 0.400379 10.55000 -1.50000
AFIX 0
PART 0
C104 1 0.074464 0.957697 0.483821 11.00000 0.08714 0.05334 =
0.08106 0.00757 -0.01219 -0.01412
AFIX 137
H10I 2 0.078073 0.973588 0.463391 11.00000 -1.50000
H10J 2 0.111657 0.960286 0.494190 11.00000 -1.50000
H10K 2 0.045553 0.979630 0.495119 11.00000 -1.50000
AFIX 0
C33 1 0.146198 0.819507 0.323353 11.00000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
PART 1
C32 1 0.387990 0.668325 0.380758 10.55000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H32A 2 0.407065 0.646443 0.364685 10.55000 -1.50000
H32B 2 0.380784 0.707722 0.373794 10.55000 -1.50000
H32C 2 0.412775 0.669290 0.398676 10.55000 -1.50000
AFIX 0
PART 0
C03L 1 0.383690 0.608988 0.612956 11.00000 0.11411 0.11938 =
0.21764 0.06421 -0.02467 0.02918
PART 1
C83 1 0.485127 0.706244 0.678840 11.00000 0.08883 0.18742 =
0.13117 0.01404 -0.03406 0.01933
AFIX 137
H83A 2 0.451838 0.707845 0.692421 11.00000 -1.50000
H83B 2 0.520528 0.703472 0.690802 11.00000 -1.50000
H83C 2 0.481851 0.672461 0.665684 11.00000 -1.50000
AFIX 0
PART 0
C106 1 -0.016753 0.547157 0.562691 11.00000 0.06679 0.08296 =
0.08536 0.00979 0.01303 -0.00571
AFIX 137
H10L 2 -0.018543 0.570687 0.581052 11.00000 -1.50000
H10M 2 -0.032542 0.508857 0.566887 11.00000 -1.50000
H10N 2 -0.039320 0.565585 0.546671 11.00000 -1.50000
AFIX 0
PART 1
C36A 1 0.112152 0.874617 0.311968 10.65000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H36A 2 0.071765 0.871771 0.318200 10.65000 -1.50000
H36B 2 0.129343 0.909286 0.320794 10.65000 -1.50000
H36C 2 0.114320 0.876832 0.289879 10.65000 -1.50000
AFIX 0
PART 0
C86 1 0.450788 0.660665 0.470726 11.00000 0.06682 0.19461 =
0.17508 -0.05146 0.02003 -0.01302
AFIX 137
H86A 2 0.421172 0.631900 0.466163 11.00000 -1.50000
H86B 2 0.487163 0.649316 0.461216 11.00000 -1.50000
H86C 2 0.438738 0.698225 0.462866 11.00000 -1.50000
AFIX 0
PART 1
C35A 1 0.206107 0.829552 0.312424 10.65000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H35A 2 0.221904 0.863932 0.322225 10.65000 -1.50000
H35B 2 0.230071 0.796141 0.317392 10.65000 -1.50000
H35C 2 0.205708 0.835182 0.290474 10.65000 -1.50000
AFIX 0
PART 0
C87 1 0.464513 0.603694 0.517907 11.00000 0.06682 0.19461 =
0.17508 -0.05146 0.02003 -0.01302
AFIX 137
H87A 2 0.461085 0.604742 0.539976 11.00000 -1.50000
H87B 2 0.502057 0.587658 0.512315 11.00000 -1.50000
H87C 2 0.433848 0.579542 0.509501 11.00000 -1.50000
AFIX 0
C03U 1 -0.055959 0.421901 0.380214 11.00000 0.09829 0.13632 =
0.16538 0.02351 0.00390 -0.00705
AFIX 137
H03D 2 -0.086512 0.410596 0.366139 11.00000 -1.50000
H03E 2 -0.020167 0.428368 0.368989 11.00000 -1.50000
H03F 2 -0.067099 0.457427 0.390633 11.00000 -1.50000
AFIX 0
C2AA 1 0.382895 0.927493 0.504184 11.00000 0.11228 0.14286 =
0.20078 -0.01141 0.01463 -0.00396
AFIX 43
H2AA 2 0.367997 0.958841 0.515543 11.00000 -1.20000
AFIX 0
O1AA 6 0.434159 0.925270 0.498031 11.00000 0.11228 0.14286 =
0.20078 -0.01141 0.01463 -0.00396
C63 1 0.421284 0.791259 0.615923 11.00000 0.08092 0.09702 =
0.07209 0.01439 -0.00619 -0.02046
AFIX 43
H63 2 0.454370 0.791352 0.603301 11.00000 -1.20000
AFIX 0
PART 1
C39 1 -0.050268 0.665351 0.348746 10.80000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H39A 2 -0.008729 0.661635 0.345391 10.80000 -1.50000
H39B 2 -0.071065 0.644387 0.332926 10.80000 -1.50000
H39C 2 -0.061090 0.706113 0.348118 10.80000 -1.50000
AFIX 0
C82 1 0.533510 0.749645 0.635815 11.00000 0.08883 0.18742 =
0.13117 0.01404 -0.03406 0.01933
AFIX 137
H82A 2 0.523988 0.714918 0.624271 11.00000 -1.50000
H82B 2 0.570799 0.744448 0.645812 11.00000 -1.50000
H82C 2 0.535548 0.782714 0.622101 11.00000 -1.50000
AFIX 0
C30 1 0.293509 0.640609 0.359207 10.55000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H30A 2 0.313280 0.619481 0.343088 10.55000 -1.50000
H30B 2 0.256352 0.622294 0.363408 10.55000 -1.50000
H30C 2 0.287189 0.680502 0.352805 10.55000 -1.50000
AFIX 0
PART 0
PART 2
N18 5 0.422789 0.579411 0.618466 11.00000 0.11411 0.11938 =
0.21764 0.06421 -0.02467 0.02918
PART 0
PART 1
C79A 1 0.215541 0.557573 0.729432 10.60000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H79A 2 0.186829 0.545241 0.714550 10.60000 -1.50000
H79B 2 0.226424 0.524758 0.742128 10.60000 -1.50000
H79C 2 0.199239 0.588066 0.742124 10.60000 -1.50000
AFIX 0
C78A 1 0.293005 0.528520 0.695152 10.60000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H78A 2 0.264146 0.515473 0.680518 10.60000 -1.50000
H78B 2 0.328138 0.539890 0.684438 10.60000 -1.50000
H78C 2 0.301839 0.497168 0.709229 10.60000 -1.50000
AFIX 0
C80A 1 0.313947 0.599828 0.735138 10.60000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H80A 2 0.322974 0.568104 0.748949 10.60000 -1.50000
H80B 2 0.348872 0.611298 0.724268 10.60000 -1.50000
H80C 2 0.299260 0.632653 0.746723 10.60000 -1.50000
AFIX 0
PART 0
PART 2
C79 1 0.255729 0.608734 0.743570 10.40000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H79D 2 0.266375 0.582316 0.759911 10.40000 -1.50000
H79E 2 0.277755 0.644521 0.745553 10.40000 -1.50000
H79F 2 0.214481 0.617296 0.744784 10.40000 -1.50000
AFIX 0
C80 1 0.335527 0.578907 0.708550 10.40000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H80D 2 0.352321 0.550755 0.722494 10.40000 -1.50000
H80E 2 0.344436 0.567821 0.687697 10.40000 -1.50000
H80F 2 0.351674 0.617077 0.712700 10.40000 -1.50000
AFIX 0
C78 1 0.245852 0.519353 0.709179 10.40000 0.11367 0.12670 =
0.08727 0.03670 -0.02516 0.02410
AFIX 33
H78D 2 0.260952 0.494870 0.725382 10.40000 -1.50000
H78E 2 0.203711 0.520042 0.710197 10.40000 -1.50000
H78F 2 0.257962 0.503951 0.689563 10.40000 -1.50000
AFIX 0
C32A 1 0.396054 0.640943 0.399380 10.45000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H32D 2 0.420059 0.620557 0.384641 10.45000 -1.50000
H32E 2 0.409117 0.680928 0.401097 10.45000 -1.50000
H32F 2 0.399195 0.622004 0.419103 10.45000 -1.50000
AFIX 0
C31A 1 0.311244 0.577904 0.386712 10.45000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H31D 2 0.331989 0.558100 0.370467 10.45000 -1.50000
H31E 2 0.318762 0.558441 0.405963 10.45000 -1.50000
H31F 2 0.269844 0.577147 0.382463 10.45000 -1.50000
AFIX 0
C30A 1 0.326800 0.669730 0.358186 10.45000 0.14681 0.08185 =
0.07248 -0.02033 0.07010 -0.02521
AFIX 33
H30D 2 0.347252 0.647132 0.342870 10.45000 -1.50000
H30E 2 0.286145 0.673097 0.352532 10.45000 -1.50000
H30F 2 0.343913 0.708212 0.359512 10.45000 -1.50000
AFIX 0
C38A 1 -0.026993 0.588436 0.373838 10.20000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H38D 2 -0.043798 0.564891 0.357714 10.20000 -1.50000
H38E 2 0.011070 0.602123 0.367539 10.20000 -1.50000
H38F 2 -0.023195 0.565230 0.392227 10.20000 -1.50000
AFIX 0
C40A 1 -0.124363 0.621447 0.394492 10.20000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H40D 2 -0.148051 0.655658 0.398150 10.20000 -1.50000
H40E 2 -0.144641 0.595419 0.380687 10.20000 -1.50000
H40F 2 -0.117124 0.601669 0.413684 10.20000 -1.50000
AFIX 0
C39A 1 -0.080505 0.678624 0.352680 10.20000 0.13744 0.09703 =
0.13485 -0.01322 -0.08461 0.00726
AFIX 33
H39D 2 -0.105636 0.710155 0.359203 10.20000 -1.50000
H39E 2 -0.044875 0.694529 0.344253 10.20000 -1.50000
H39F 2 -0.100200 0.655714 0.337219 10.20000 -1.50000
AFIX 0
C35 1 0.203683 0.788095 0.315648 10.35000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H35D 2 0.205248 0.751292 0.326447 10.35000 -1.50000
H35E 2 0.205661 0.781074 0.293832 10.35000 -1.50000
H35F 2 0.236269 0.812177 0.321822 10.35000 -1.50000
AFIX 0
C36 1 0.140279 0.876807 0.307589 10.35000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H36D 2 0.170470 0.902975 0.314706 10.35000 -1.50000
H36E 2 0.144093 0.871315 0.285720 10.35000 -1.50000
H36F 2 0.102429 0.893347 0.312102 10.35000 -1.50000
AFIX 0
C34 1 0.099804 0.775780 0.313224 10.35000 0.10035 0.16189 =
0.04689 0.00003 -0.00526 -0.00528
AFIX 33
H34D 2 0.105371 0.739371 0.324027 10.35000 -1.50000
H34E 2 0.061494 0.791153 0.317806 10.35000 -1.50000
H34F 2 0.103158 0.769120 0.291424 10.35000 -1.50000
AFIX 0
HKLF 4
REM bistbcMnGd_a.res in P4(1)2(1)2
REM R1 = 0.0653 for 12817 Fo > 4sig(Fo) and 0.0844 for all 15095 data
REM 1057 parameters refined using 87 restraints
END
WGHT 0.0596 142.2744
REM Highest difference peak 1.008, deepest hole -0.965, 1-sigma level 0.089
Q1 1 0.0242 0.7987 0.5035 11.00000 0.05 1.01
Q2 1 0.3240 0.5019 0.7094 11.00000 0.05 0.91
Q3 1 0.0323 0.8649 0.5123 11.00000 0.05 0.74
Q4 1 -0.1695 0.6543 0.4857 11.00000 0.05 0.72
Q5 1 0.1766 0.6546 0.4855 11.00000 0.05 0.71
REM The information below was added by Olex2.
REM
REM R1 = 0.0653 for 12817 Fo > 4sig(Fo) and 0.0844 for all 151805 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.01, deepest hole -0.97
REM Mean Shift 0, Max Shift -0.002.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0844
REM R1_gt = 0.0653
REM wR_ref = 0.1718
REM GOOF = 1.033
REM Shift_max = -0.002
REM Shift_mean = 0
REM Reflections_all = 151805
REM Reflections_gt = 12817
REM Parameters = n/a
REM Hole = -0.97
REM Peak = 1.01
REM Flack = 0.012(4)
;
_cod_data_source_file d0dt02731f2.cif
_cod_data_source_block bistbcmngd_a
_cod_depositor_comments 'Adding full bibliography for 7705687.cif.'
_cod_original_cell_volume 23871.4(19)
_cod_database_code 7705687
_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 0.905
_shelx_estimated_absorpt_t_min 0.749
_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)
;
_shelx_fab_checksum 22285
_shelx_fab_file
;
-24 -5 -6 2.4221 2.1705
-24 -5 -5 5.0001 -0.4272
-24 -5 -4 -1.7021 -2.0724
-24 -5 -3 -0.0632 0.5190
-24 -5 -2 -2.3637 1.0238
-24 -5 -1 8.1162 -4.4279
-24 -4 -8 2.0296 -1.5741
-24 -4 -7 -1.8939 0.9825
-24 -4 -6 5.2200 2.9135
-24 -4 -5 1.0886 -2.5993
-24 -4 -4 1.9373 -1.6929
-24 -4 -3 -8.8264 -0.7860
-24 -4 -2 4.1178 3.6191
-24 -4 -1 0.2918 1.2157
-24 -3 -9 -0.9799 -1.8504
-24 -3 -8 -0.5109 3.8605
-24 -3 -7 0.0076 3.5777
-24 -3 -6 0.2607 2.9866
-24 -3 -5 -0.0747 -1.1329
-24 -3 -4 0.7371 1.6176
-24 -3 -3 1.4899 0.6556
-24 -3 -2 -3.1180 1.9604
-24 -3 -1 3.8382 -5.5641
-24 -2 -10 -1.9851 -1.8844
-24 -2 -9 2.0546 1.5542
-24 -2 -8 0.7193 1.8410
-24 -2 -7 -1.3603 2.3175
-24 -2 -6 0.6031 -4.1129
-24 -2 -5 -1.7626 -1.2204
-24 -2 -4 0.6037 -2.1033
-24 -2 -3 -3.9037 2.2073
-24 -2 -2 1.1215 -0.2095
-24 -2 -1 -0.2829 0.9242
-24 -1 -11 -1.4814 1.4231
-24 -1 -10 -0.1889 1.5007
-24 -1 -9 -1.3827 1.8041
-24 -1 -8 -1.5054 -0.1101
-24 -1 -7 0.4575 1.7252
-24 -1 -6 -4.1665 -2.1017
-24 -1 -5 -1.9908 3.3159
-24 -1 -4 0.4473 -0.0349
-24 -1 -3 0.1604 -0.9795
-24 -1 -2 -2.6283 -1.5091
-24 -1 -1 3.9179 0.4161
-23 -9 -2 3.1846 -4.6790
-23 -9 -1 -5.5694 3.8822
-23 -8 -7 1.7820 2.6932
-23 -8 -6 0.7822 -1.4681
-23 -8 -5 -2.0514 -0.0926
-23 -8 -4 2.7567 0.8622
-23 -8 -3 7.3259 1.9706
-23 -8 -2 0.4220 3.2776
-23 -8 -1 -1.5081 -4.4642
-23 -7 -11 0.6865 -2.6140
-23 -7 -10 -1.4727 1.0001
-23 -7 -9 0.3012 -3.2829
-23 -7 -8 0.6456 1.9605
-23 -7 -7 4.7143 -6.3557
-23 -7 -6 0.2250 2.7657
-23 -7 -5 0.5894 -5.4331
-23 -7 -4 1.7807 -0.1190
-23 -7 -3 -0.9565 -2.0398
-23 -7 -2 2.9697 0.8083
-23 -7 -1 -8.0994 3.3137
-23 -6 -12 -0.7535 0.9898
-23 -6 -11 1.4745 2.1178
-23 -6 -10 -1.1432 -0.4815
-23 -6 -9 -0.7944 2.2091
-23 -6 -8 -0.2763 0.1768
-23 -6 -7 1.7241 1.7824
-23 -6 -6 0.2151 -4.8966
-23 -6 -5 -0.1731 5.6767
-23 -6 -4 4.9188 -0.4038
-23 -6 -3 7.3692 1.0725
-23 -6 -2 -6.4752 -2.8526
-23 -6 -1 1.3067 -4.6695
-23 -5 -14 -0.2470 0.6177
-23 -5 -13 -6.2419 2.4799
-23 -5 -12 2.1600 -1.2545
-23 -5 -11 -0.2341 1.8200
-23 -5 -10 -1.5413 2.1493
-23 -5 -9 -2.6909 3.2326
-23 -5 -8 1.3992 -0.0630
-23 -5 -7 -2.3006 1.6769
-23 -5 -6 2.9043 1.7164
-23 -5 -5 -3.6722 -1.0931
-23 -5 -4 -0.0953 0.7069
-23 -5 -3 -10.5267 2.1491
-23 -5 -2 0.3882 -0.5308
-23 -5 -1 -5.5108 4.9470
-23 -4 -15 3.7267 -2.4020
-23 -4 -14 -0.7680 -1.0112
-23 -4 -13 -1.0897 -3.6806
-23 -4 -12 1.8876 1.6423
-23 -4 -11 2.6447 -3.5757
-23 -4 -10 1.1760 2.0967
-23 -4 -9 -2.2507 -4.0580
-23 -4 -8 -3.0122 -3.3051
-23 -4 -7 0.6666 -1.9099
-23 -4 -6 0.8849 2.3311
-23 -4 -5 6.7321 3.7049
-23 -4 -4 -0.4464 -5.3987
-23 -4 -3 5.5425 -1.2379
-23 -4 -2 0.1139 -0.2791
-23 -4 -1 8.2920 -2.1939
-23 -3 -16 4.4686 -2.6762
-23 -3 -15 -2.4382 3.8411
-23 -3 -14 -1.4511 3.0640
-23 -3 -13 -5.9843 0.2392
-23 -3 -12 -2.6322 -1.1735
-23 -3 -11 2.8421 4.4904
-23 -3 -10 -6.1449 1.7965
-23 -3 -9 -1.7885 -1.8369
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21 6 3 6.2062 2.8453
21 6 4 1.7954 -6.5889
21 6 5 0.2322 -2.7291
21 6 6 2.8836 -1.8892
21 6 7 1.4902 7.0436
21 6 8 -7.1356 -0.9276
21 6 9 1.5225 1.7386
21 6 10 2.1874 -2.7904
21 6 11 -0.7207 1.7833
21 6 12 -1.1773 -0.0467
21 6 13 1.4518 0.9114
21 6 14 -2.9024 -1.9142
21 6 15 -4.2466 -4.0236
21 6 16 -2.3173 1.2762
21 6 17 0.1468 1.4618
21 6 18 -0.5655 -1.2864
21 6 19 -0.3595 -4.6917
21 6 20 -3.2580 -0.4213
21 6 21 -0.0153 1.3308
21 6 22 0.9957 -0.4051
21 7 0 -7.7602 -0.0000
21 7 1 -5.7030 -5.9830
21 7 2 7.4830 0.4221
21 7 3 -2.6788 -3.8755
21 7 4 -2.4611 3.8608
21 7 5 1.9878 1.2547
21 7 6 9.6739 -0.9095
21 7 7 4.5946 1.7510
21 7 8 2.8896 -2.7918
21 7 9 1.7124 -0.9395
21 7 10 4.4401 -3.5153
21 7 11 -2.3877 2.5458
21 7 12 2.1269 3.1268
21 7 13 -1.0669 -2.7404
21 7 14 -0.5228 -4.6362
21 7 15 -3.3443 3.3264
21 7 16 1.2307 0.2779
21 7 17 2.7745 -1.0960
21 7 18 2.5644 -1.9938
21 7 19 0.8226 0.7829
21 7 20 -1.3850 0.9076
21 7 21 1.1252 -1.6403
21 8 0 -8.4321 -0.0000
21 8 1 2.1031 6.2252
21 8 2 3.8488 -1.2827
21 8 3 1.6565 1.3450
21 8 4 -4.1222 -3.9253
21 8 5 -7.4583 1.8271
21 8 6 -2.9230 4.0507
21 8 7 -2.0706 0.2723
21 8 8 -5.4736 0.4640
21 8 9 -0.4807 -1.6229
21 8 10 -2.9557 2.6526
21 8 11 -3.3350 -0.4935
21 8 12 -2.6070 -0.8223
21 8 13 2.3120 -4.6760
21 8 14 -2.0411 -2.8346
21 8 15 -1.8047 0.7516
21 8 16 3.8526 0.0588
21 8 17 -3.5883 -0.9929
21 8 18 4.8524 -4.9549
21 8 19 0.9477 -2.3647
21 9 0 -3.5118 -0.0000
21 9 1 -2.5895 -2.8965
21 9 2 6.4909 4.1891
21 9 3 -2.4580 -0.1111
21 9 4 -4.6203 4.6021
21 9 5 1.9526 0.6479
21 9 6 3.1187 1.8785
21 9 7 2.1422 5.5725
21 9 8 -3.6794 2.2162
21 9 9 1.4183 -2.7625
21 9 10 -0.3361 -1.2791
21 9 11 0.3925 0.8700
21 9 12 0.5402 -1.3552
21 9 13 3.8324 0.2628
21 9 14 -2.1238 1.2214
21 9 15 2.7088 3.0122
21 9 16 -1.0786 -2.4053
21 9 17 3.8519 2.2348
21 9 18 2.6977 1.0969
21 10 0 -4.2956 -0.0000
21 10 1 -0.0989 5.4410
21 10 2 0.3306 -3.7104
21 10 3 1.2208 -0.3627
21 10 4 -0.2245 -2.0391
21 10 5 -7.8336 2.1428
21 10 6 2.6795 -1.1696
21 10 7 -0.2601 3.7092
21 10 8 3.5271 -0.4161
21 10 9 -1.4645 -1.9847
21 10 10 3.7382 1.4197
21 10 11 -2.5841 0.5861
21 10 12 1.7811 1.4196
21 10 13 -0.8287 0.9584
21 10 14 0.4596 2.4976
21 10 15 -5.3924 -0.9849
21 10 16 -1.5393 -0.5716
21 11 0 -0.3344 0.0000
21 11 1 -0.4776 -2.0833
21 11 2 1.0953 0.7106
21 11 3 2.1245 -1.7011
21 11 4 -1.4967 -0.6493
21 11 5 1.1413 -3.1724
21 11 6 -2.7655 0.7031
21 11 7 3.6340 1.8232
21 11 8 -1.7954 -1.0003
21 11 9 0.0137 -4.6096
21 11 10 -1.2498 0.5910
21 11 11 0.8306 -3.8672
21 11 12 0.7194 -1.5405
21 11 13 3.8613 0.3055
21 12 0 -5.2056 -0.0000
21 12 1 -5.0478 0.0522
21 12 2 -0.7506 -2.4028
21 12 3 4.9700 0.3041
21 12 4 -3.0157 0.8667
21 12 5 -6.2039 2.0358
21 12 6 0.7731 1.6967
21 12 7 2.5705 5.0303
21 12 8 -2.0225 -1.0728
21 12 9 0.0349 1.5793
21 13 0 -0.0592 -0.0000
21 13 1 -0.7179 2.2937
22 0 0 5.3606 0.0000
22 0 1 0.9314 0.9314
22 0 2 -0.0000 -1.2748
22 0 3 4.3734 -4.3734
22 0 4 -2.1584 0.0000
22 0 5 -1.3936 -1.3936
22 0 6 0.0000 9.7758
22 0 7 2.3539 -2.3539
22 0 8 -2.5733 0.0000
22 0 9 -0.5191 -0.5191
22 0 10 0.0000 4.4196
22 0 11 2.3729 -2.3729
22 0 12 -0.4631 0.0000
22 0 13 0.0121 0.0121
22 0 14 -0.0000 -0.6238
22 0 15 -1.9307 1.9307
22 0 16 5.9070 -0.0000
22 0 17 3.5726 3.5726
22 0 18 -0.0000 -0.4507
22 0 19 -5.0025 5.0025
22 0 20 -5.5508 0.0000
22 0 21 5.3313 5.3313
22 1 0 2.9580 -0.0000
22 1 1 -0.2381 0.9198
22 1 2 -0.3036 0.6587
22 1 3 -0.3560 2.3600
22 1 4 0.5722 5.1734
22 1 5 -1.6937 1.3294
22 1 6 -1.0693 -1.0841
22 1 7 -1.1534 -4.8475
22 1 8 -5.8465 -3.9630
22 1 9 1.1526 4.5874
22 1 10 -2.7600 -0.7694
22 1 11 1.1961 -2.6173
22 1 12 -2.0288 -5.5855
22 1 13 0.9751 0.3131
22 1 14 -3.6242 0.1988
22 1 15 -3.1421 0.1155
22 1 16 0.5706 -2.4476
22 1 17 1.3840 0.5870
22 1 18 2.0800 1.9690
22 1 19 -4.3697 -2.0436
22 1 20 -2.5532 0.8556
22 1 21 2.1036 -2.5194
22 2 0 2.7945 -0.0000
22 2 1 -2.4652 1.2542
22 2 2 1.5156 -4.9069
22 2 3 0.0885 -1.5714
22 2 4 0.6649 9.4403
22 2 5 -2.3453 0.8251
22 2 6 3.5833 -1.9354
22 2 7 -2.7728 -2.8649
22 2 8 1.9855 1.4454
22 2 9 2.3371 2.3479
22 2 10 0.4851 -2.0692
22 2 11 3.9726 1.7815
22 2 12 -1.1434 -1.0192
22 2 13 2.0081 0.9217
22 2 14 -0.3619 -0.0273
22 2 15 3.1839 6.2195
22 2 16 6.1898 3.8207
22 2 17 2.3711 -0.2706
22 2 18 -5.6871 -0.0538
22 2 19 -2.5497 2.1411
22 2 20 -1.1487 0.3141
22 2 21 2.2419 1.3625
22 3 0 3.1050 -0.0000
22 3 1 -0.0777 2.5761
22 3 2 -0.2762 -4.2049
22 3 3 -1.3729 5.9137
22 3 4 6.1419 0.2963
22 3 5 -3.9374 -4.8406
22 3 6 2.0905 -10.4933
22 3 7 -4.3237 1.0725
22 3 8 -0.4508 2.6838
22 3 9 -2.4862 -2.4608
22 3 10 4.0477 -2.7889
22 3 11 1.3692 -0.8149
22 3 12 2.1695 -1.1551
22 3 13 -0.7024 -5.5039
22 3 14 -1.7236 1.5390
22 3 15 -1.0728 -0.5334
22 3 16 2.6179 -1.6074
22 3 17 0.8407 -0.4194
22 3 18 -1.5744 0.9460
22 3 19 -2.6149 -2.8592
22 3 20 -1.3941 -0.9170
22 4 0 3.6813 0.0000
22 4 1 -2.3788 -2.2043
22 4 2 -6.7291 -2.5480
22 4 3 -6.9095 4.0926
22 4 4 1.2082 5.8176
22 4 5 1.8649 -5.0973
22 4 6 0.3442 -3.4101
22 4 7 -0.8938 4.7328
22 4 8 -0.1060 1.1868
22 4 9 4.8688 -7.6835
22 4 10 -3.5006 0.3498
22 4 11 2.9513 1.5575
22 4 12 -4.8308 -2.8444
22 4 13 -1.6679 -4.2808
22 4 14 1.1530 5.8781
22 4 15 2.6704 0.6074
22 4 16 1.8116 -3.4968
22 4 17 -0.0309 -3.2198
22 4 18 1.5306 3.6036
22 4 19 3.1710 1.3996
22 4 20 -2.1586 -3.6729
22 5 0 6.9459 0.0000
22 5 1 -0.0094 4.9981
22 5 2 -6.9983 1.8630
22 5 3 9.7598 3.4080
22 5 4 6.6293 -1.6100
22 5 5 0.8788 0.6740
22 5 6 -1.2279 -1.3493
22 5 7 0.6920 8.7019
22 5 8 -2.5882 3.3730
22 5 9 -1.1972 4.1414
22 5 10 0.5659 -2.2452
22 5 11 0.1519 6.3555
22 5 12 0.7178 -1.9289
22 5 13 0.7368 1.0997
22 5 14 -1.0129 3.9884
22 5 15 -1.4067 1.3740
22 5 16 -0.8855 -2.4706
22 5 17 -0.6423 -0.2709
22 5 18 1.8820 0.9471
22 5 19 -0.2283 -1.0344
22 6 0 6.1046 0.0000
22 6 1 -10.7366 -7.4157
22 6 2 -10.6471 -0.7419
22 6 3 -1.9288 -1.0170
22 6 4 1.5199 -1.5393
22 6 5 -0.7325 -3.2197
22 6 6 -0.6288 -2.4987
22 6 7 2.2310 2.5514
22 6 8 0.6247 -2.9019
22 6 9 0.9967 -6.1951
22 6 10 2.9906 -1.7939
22 6 11 -0.9846 -2.0876
22 6 12 0.6159 0.5623
22 6 13 -1.2061 0.7856
22 6 14 4.3879 0.8774
22 6 15 0.1954 -0.8102
22 6 16 1.9403 -5.3231
22 6 17 4.9417 7.1904
22 6 18 4.2944 2.5415
22 7 0 -5.8908 -0.0000
22 7 1 0.1811 4.8972
22 7 2 -3.2047 -0.7161
22 7 3 3.5793 0.5016
22 7 4 0.3997 8.2455
22 7 5 -5.1825 -3.8558
22 7 6 -2.0115 1.4036
22 7 7 -3.6886 -0.7108
22 7 8 -2.0003 7.4201
22 7 9 -2.0729 -3.3750
22 7 10 0.0508 -1.1118
22 7 11 -1.6530 -1.3143
22 7 12 -3.2228 4.4848
22 7 13 2.1828 -2.7893
22 7 14 -0.1940 2.8877
22 7 15 -0.4754 0.9279
22 7 16 -0.6696 2.0506
22 8 0 1.1924 0.0000
22 8 1 -4.4096 -3.5506
22 8 2 -0.5061 0.0119
22 8 3 -2.9897 -0.4649
22 8 4 -1.1408 -1.2128
22 8 5 3.2530 4.3290
22 8 6 -4.3590 -3.0992
22 8 7 3.5704 1.6952
22 8 8 -0.7746 -1.6024
22 8 9 3.0242 1.5795
22 8 10 -0.7966 -3.8273
22 8 11 -0.4142 2.3989
22 8 12 0.2644 4.1624
22 8 13 1.1508 -1.1644
22 8 14 -0.9556 -1.4465
22 8 15 -0.1581 4.8119
22 9 0 -4.4733 -0.0000
22 9 1 5.2282 1.4452
22 9 2 0.9263 -2.9423
22 9 3 -0.3667 -0.6877
22 9 4 3.3090 0.7281
22 9 5 1.1858 -3.5703
22 9 6 5.5018 -2.2710
22 9 7 -1.7281 1.5169
22 9 8 6.8389 2.0157
22 9 9 1.8941 -2.9125
22 9 10 4.2974 -3.8903
22 9 11 -2.3071 1.4212
22 9 12 1.7291 3.5894
22 9 13 -3.2074 -1.6612
22 10 0 2.5699 0.0000
22 10 1 1.8217 -2.5618
22 10 2 0.3872 2.0338
22 10 3 -3.8612 -1.5656
22 10 4 -1.2311 0.4492
22 10 5 3.1929 0.2907
22 10 6 -4.4184 -2.5650
22 10 7 1.6916 0.9320
22 10 8 -3.2497 4.1712
22 10 9 0.0925 -2.8772
22 10 10 -3.5256 -5.8040
22 11 0 -2.9176 -0.0000
22 11 1 6.1859 -0.6079
22 11 2 -0.2427 -1.7386
22 11 3 -3.7606 -1.6933
22 11 4 1.2156 0.9437
23 0 1 -0.6329 0.6329
23 0 2 1.7920 0.0000
23 0 3 2.5558 2.5558
23 0 4 -0.0000 -7.1039
23 0 5 -1.6836 1.6836
23 0 6 0.4952 -0.0000
23 0 7 2.5031 2.5031
23 0 8 -0.0000 -2.5386
23 0 9 -0.3374 0.3374
23 0 10 -1.7568 0.0000
23 0 11 3.7084 3.7084
23 0 12 0.0000 4.9403
23 0 13 -0.9984 0.9984
23 0 14 -5.3203 -0.0000
23 0 15 2.2037 2.2037
23 0 16 0.0000 1.8604
23 0 17 -1.3424 1.3424
23 1 0 -4.4657 -0.0000
23 1 1 0.1691 -0.7129
23 1 2 -2.0403 -3.8310
23 1 3 1.0908 0.0534
23 1 4 -1.5446 -1.5434
23 1 5 -4.5919 -0.3884
23 1 6 2.9277 1.2854
23 1 7 0.9082 0.1321
23 1 8 5.6298 -3.5655
23 1 9 -1.2386 3.6899
23 1 10 -0.0974 0.8153
23 1 11 1.8928 -3.1079
23 1 12 -0.5599 -0.5037
23 1 13 0.8796 2.1487
23 1 14 -0.3361 1.3494
23 1 15 0.3343 -2.6680
23 1 16 1.0951 0.4600
23 1 17 -1.5174 -2.9535
23 2 0 -2.2707 0.0000
23 2 1 0.9085 2.6266
23 2 2 3.2952 -2.2861
23 2 3 6.5149 -1.5546
23 2 4 0.7314 -1.0494
23 2 5 1.1273 3.5753
23 2 6 1.9487 -0.7197
23 2 7 1.0617 -4.6114
23 2 8 -0.6340 0.7961
23 2 9 -1.8862 5.5708
23 2 10 1.6311 3.6347
23 2 11 0.1265 -0.8155
23 2 12 4.1336 2.5447
23 2 13 -3.0109 0.5075
23 2 14 -2.1639 -0.1482
23 2 15 1.7916 1.1157
23 2 16 3.9024 1.1673
23 3 0 -3.9151 -0.0000
23 3 1 -2.7889 -5.2837
23 3 2 -0.7428 -1.1316
23 3 3 -1.8506 -3.2656
23 3 4 -5.6763 8.1077
23 3 5 -1.8409 2.0778
23 3 6 -1.2353 0.6570
23 3 7 2.3991 -3.0610
23 3 8 -2.0780 2.4044
23 3 9 -1.7885 1.8369
23 3 10 -6.1449 -1.7965
23 3 11 2.8421 -4.4904
23 3 12 -2.6322 1.1735
23 3 13 -5.9843 -0.2392
23 3 14 -1.4511 -3.0640
23 3 15 -2.4382 -3.8411
23 3 16 4.4686 2.6762
23 4 0 -4.5431 0.0000
23 4 1 8.2920 2.1939
23 4 2 0.1139 0.2791
23 4 3 5.5425 1.2379
23 4 4 -0.4464 5.3987
23 4 5 6.7321 -3.7049
23 4 6 0.8849 -2.3311
23 4 7 0.6666 1.9099
23 4 8 -3.0122 3.3051
23 4 9 -2.2507 4.0580
23 4 10 1.1760 -2.0967
23 4 11 2.6447 3.5757
23 4 12 1.8876 -1.6423
23 4 13 -1.0897 3.6806
23 4 14 -0.7680 1.0112
23 4 15 3.7267 2.4020
23 5 0 6.1368 -0.0000
23 5 1 -5.5108 -4.9470
23 5 2 0.3882 0.5308
23 5 3 -10.5267 -2.1491
23 5 4 -0.0953 -0.7069
23 5 5 -3.6722 1.0931
23 5 6 2.9043 -1.7164
23 5 7 -2.3006 -1.6769
23 5 8 1.3992 0.0630
23 5 9 -2.6909 -3.2326
23 5 10 -1.5413 -2.1493
23 5 11 -0.2341 -1.8200
23 5 12 2.1600 1.2545
23 5 13 -6.2419 -2.4799
23 5 14 -0.2470 -0.6177
23 6 0 2.0255 0.0000
23 6 1 1.3067 4.6695
23 6 2 -6.4752 2.8526
23 6 3 7.3692 -1.0725
23 6 4 4.9188 0.4038
23 6 5 -0.1731 -5.6767
23 6 6 0.2151 4.8966
23 6 7 1.7241 -1.7824
23 6 8 -0.2763 -0.1768
23 6 9 -0.7944 -2.2091
23 6 10 -1.1432 0.4815
23 6 11 1.4745 -2.1178
23 6 12 -0.7535 -0.9898
23 6 13 2.7458 0.8788
23 7 0 5.2604 0.0000
23 7 1 -8.0994 -3.3137
23 7 2 2.9697 -0.8083
23 7 3 -0.9565 2.0398
23 7 4 1.7807 0.1190
23 7 5 0.5894 5.4331
23 7 6 0.2250 -2.7657
23 7 7 4.7143 6.3557
23 7 8 0.6456 -1.9605
23 7 9 0.3012 3.2829
23 7 10 -1.4727 -1.0001
23 7 11 0.6865 2.6140
23 8 0 -4.7660 -0.0000
23 8 1 -1.5081 4.4642
23 8 2 0.4220 -3.2776
23 8 3 7.3259 -1.9706
23 8 4 2.7567 -0.8622
23 8 5 -2.0514 0.0926
23 8 6 0.7822 1.4681
23 8 7 1.7820 -2.6932
23 8 8 5.1087 -4.0528
23 9 0 2.3988 0.0000
23 9 1 -5.5694 -3.8822
24 0 0 2.9600 -0.0000
24 0 1 2.0037 2.0037
24 0 2 0.0000 1.3746
24 0 3 -1.3115 1.3115
24 0 4 2.3461 0.0000
24 0 5 -1.2617 -1.2617
24 0 6 0.0000 4.3227
24 0 7 -1.6643 1.6643
24 0 8 4.1697 0.0000
24 0 9 -2.1889 -2.1889
24 0 10 -0.0000 -1.7247
24 0 11 -0.6367 0.6367
24 1 0 0.4535 -0.0000
24 1 1 3.9179 -0.4161
24 1 2 -2.6283 1.5091
24 1 3 0.1604 0.9795
24 1 4 0.4473 0.0349
24 1 5 -1.9908 -3.3159
24 1 6 -4.1665 2.1017
24 1 7 0.4575 -1.7252
24 1 8 -1.5054 0.1101
24 1 9 -1.3827 -1.8041
24 1 10 -0.1889 -1.5007
24 1 11 -1.4814 -1.4231
24 2 0 4.0734 0.0000
24 2 1 -0.2829 -0.9242
24 2 2 1.1215 0.2095
24 2 3 -3.9037 -2.2073
24 2 4 0.6037 2.1033
24 2 5 -1.7626 1.2204
24 2 6 0.6031 4.1129
24 2 7 -1.3603 -2.3175
24 2 8 0.7193 -1.8410
24 2 9 2.0546 -1.5542
24 2 10 -1.9851 1.8844
24 3 0 -4.7280 -0.0000
24 3 1 3.8382 5.5641
24 3 2 -3.1180 -1.9604
24 3 3 1.4899 -0.6556
24 3 4 0.7371 -1.6176
24 3 5 -0.0747 1.1329
24 3 6 0.2607 -2.9866
24 3 7 0.0076 -3.5777
24 3 8 -0.5109 -3.8605
24 3 9 -0.9799 1.8504
24 4 0 6.2574 0.0000
24 4 1 0.2918 -1.2157
24 4 2 4.1178 -3.6191
24 4 3 -8.8264 0.7860
24 4 4 1.9373 1.6929
24 4 5 1.0886 2.5993
24 4 6 5.2200 -2.9135
24 4 7 -1.8939 -0.9825
24 4 8 2.0296 1.5741
24 5 0 -4.4504 -0.0000
24 5 1 8.1162 4.4279
24 5 2 -2.3637 -1.0238
24 5 3 -0.0632 -0.5190
24 5 4 -1.7021 2.0724
24 5 5 5.0001 0.4272
24 5 6 2.4221 -2.1705
24 6 0 7.0061 0.0000
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0526(4) 0.0584(4) 0.0495(4) -0.0006(3) -0.0060(3) 0.0121(3)
Mn1 0.0495(11) 0.0492(11) 0.0420(11) -0.0011(9) -0.0025(9) 0.0046(9)
Mn2 0.0472(11) 0.0533(12) 0.0411(10) 0.0025(9) 0.0014(9) 0.0123(9)
O12 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
O5 0.042(5) 0.044(5) 0.050(5) 0.013(4) -0.004(4) 0.008(4)
O9 0.056(5) 0.040(5) 0.042(5) -0.006(4) 0.005(4) 0.008(4)
O2 0.053(5) 0.038(5) 0.042(4) -0.006(4) -0.002(4) 0.010(4)
O3 0.049(5) 0.054(5) 0.032(4) 0.002(4) 0.004(4) 0.007(4)
O15 0.067(4) 0.083(4) 0.085(4) 0.010(4) 0.013(3) -0.006(3)
O4 0.065(6) 0.047(5) 0.038(5) -0.004(4) 0.000(4) 0.001(5)
O1 0.061(6) 0.050(5) 0.045(5) 0.008(4) -0.004(4) 0.002(4)
O10 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
O11 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
O14 0.087(6) 0.053(5) 0.081(6) 0.008(5) -0.012(5) -0.014(4)
O8 0.062(6) 0.043(5) 0.060(6) 0.002(5) 0.003(5) 0.002(5)
O7 0.088(8) 0.070(7) 0.066(7) -0.016(5) -0.013(6) 0.013(6)
O6 0.081(7) 0.066(7) 0.069(7) 0.005(5) -0.018(6) 0.005(6)
N1 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
O13 0.072(7) 0.082(7) 0.057(6) -0.004(5) 0.001(5) 0.032(6)
N2 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C15 0.044(7) 0.055(8) 0.052(8) -0.005(6) -0.017(6) 0.018(7)
C57 0.060(9) 0.074(10) 0.038(7) -0.005(7) 0.000(7) 0.025(8)
C45 0.048(7) 0.033(6) 0.035(6) -0.009(5) 0.004(5) 0.015(6)
C46 0.038(7) 0.051(8) 0.042(7) 0.009(6) -0.004(6) 0.013(6)
C53 0.052(8) 0.064(9) 0.035(6) 0.004(6) 0.003(6) 0.014(6)
C1 0.053(8) 0.050(8) 0.037(7) -0.003(6) 0.007(6) -0.001(7)
C14 0.080(11) 0.079(11) 0.047(8) 0.005(7) -0.023(7) 0.015(9)
C47 0.049(8) 0.057(9) 0.042(7) -0.004(6) -0.003(6) 0.008(6)
C102 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C51 0.034(7) 0.059(9) 0.045(7) 0.008(6) 0.001(6) 0.001(6)
C71 0.051(8) 0.050(8) 0.044(7) 0.009(6) -0.007(6) -0.002(6)
C50 0.050(8) 0.045(8) 0.057(8) -0.001(6) -0.004(6) 0.010(6)
C22 0.063(9) 0.056(8) 0.039(7) 0.001(6) 0.004(6) -0.008(7)
C72 0.044(8) 0.063(9) 0.049(8) 0.013(7) -0.011(6) -0.007(7)
C24 0.062(9) 0.046(8) 0.049(8) -0.003(6) -0.001(7) 0.001(7)
C6 0.049(8) 0.046(8) 0.053(8) -0.001(6) -0.006(7) 0.007(6)
C89 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C21 0.040(7) 0.053(8) 0.061(8) 0.007(7) 0.013(6) 0.001(6)
C5 0.051(8) 0.055(8) 0.044(7) 0.000(6) 0.000(6) -0.006(7)
C12 0.080(11) 0.078(10) 0.032(7) -0.002(7) -0.004(7) -0.003(9)
C28 0.041(7) 0.040(7) 0.052(7) 0.003(6) 0.005(6) 0.006(6)
C52 0.044(7) 0.049(7) 0.044(7) 0.004(6) 0.007(6) 0.006(6)
C70 0.051(8) 0.066(9) 0.057(8) -0.001(8) 0.005(7) -0.004(7)
N3 0.067(4) 0.083(4) 0.085(4) 0.010(4) 0.013(3) -0.006(3)
C26 0.057(8) 0.045(7) 0.033(6) -0.002(6) 0.019(6) -0.007(6)
C2 0.052(8) 0.044(8) 0.066(9) -0.003(7) 0.011(7) -0.003(6)
C58 0.049(8) 0.068(10) 0.052(8) 0.015(7) 0.003(7) 0.017(7)
C8 0.070(10) 0.062(9) 0.052(9) 0.014(7) -0.006(7) -0.001(8)
C27 0.032(7) 0.060(8) 0.048(7) 0.004(7) 0.009(6) -0.008(6)
C95 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C18 0.067(10) 0.049(9) 0.085(11) -0.005(8) -0.023(9) 0.003(7)
C20 0.050(8) 0.068(10) 0.041(7) -0.015(7) 0.007(6) 0.014(7)
C13 0.062(9) 0.052(8) 0.053(8) 0.013(7) 0.009(7) 0.012(7)
C94 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C3 0.072(9) 0.059(9) 0.051(8) -0.026(7) 0.022(7) -0.020(8)
C56 0.079(11) 0.078(12) 0.055(9) -0.007(8) -0.016(8) -0.005(9)
C16 0.062(10) 0.081(12) 0.060(9) 0.008(8) -0.014(7) 0.021(9)
C64 0.056(9) 0.065(10) 0.063(9) 0.001(7) -0.014(8) -0.016(7)
C49 0.064(9) 0.046(8) 0.041(7) 0.006(6) 0.002(6) -0.005(7)
C25 0.055(8) 0.048(8) 0.048(7) -0.004(6) 0.006(7) -0.001(7)
C101 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C55 0.070(10) 0.079(11) 0.043(8) 0.003(7) -0.015(7) -0.002(8)
C19 0.049(8) 0.074(10) 0.057(8) -0.019(7) -0.020(7) 0.010(8)
C41 0.075(11) 0.063(10) 0.078(11) -0.026(8) -0.004(9) -0.009(8)
C62 0.059(10) 0.094(13) 0.087(12) 0.015(10) -0.016(9) -0.019(9)
C01U 0.114(11) 0.119(11) 0.218(14) 0.064(10) -0.025(10) 0.029(7)
C10 0.104(14) 0.101(13) 0.033(8) 0.003(8) -0.002(9) -0.011(11)
C97 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C4 0.067(9) 0.050(8) 0.047(8) 0.001(7) 0.000(7) -0.005(7)
C65 0.073(11) 0.061(9) 0.057(9) -0.013(7) -0.013(8) -0.018(8)
C69 0.057(9) 0.090(12) 0.072(10) 0.001(9) 0.013(8) -0.004(8)
C54 0.056(9) 0.064(10) 0.056(8) 0.005(7) 0.017(7) 0.000(7)
C105 0.067(4) 0.083(4) 0.085(4) 0.010(4) 0.013(3) -0.006(3)
C67 0.059(9) 0.069(10) 0.053(8) 0.012(7) -0.002(7) 0.001(8)
C91 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C90 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C23 0.046(8) 0.058(9) 0.063(9) -0.004(7) -0.016(7) -0.005(7)
C11 0.091(13) 0.089(12) 0.061(10) 0.015(9) -0.025(10) -0.011(10)
C29 0.072(10) 0.074(10) 0.069(10) -0.018(8) 0.027(9) -0.012(9)
C7 0.071(10) 0.058(9) 0.050(8) 0.000(7) -0.001(7) -0.009(8)
C029 0.114(8) 0.104(8) 0.066(6) -0.017(5) 0.009(6) -0.016(7)
C59 0.084(12) 0.064(10) 0.061(9) -0.008(8) -0.010(9) -0.002(8)
N02C 0.114(8) 0.104(8) 0.066(6) -0.017(5) 0.009(6) -0.016(7)
C68 0.049(9) 0.082(11) 0.077(10) -0.006(9) -0.018(8) -0.005(8)
C93 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
C17 0.067(10) 0.092(13) 0.072(11) -0.014(10) -0.025(8) 0.012(10)
C48 0.084(11) 0.042(8) 0.055(9) 0.010(7) 0.008(8) 0.023(7)
C96 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C66 0.079(11) 0.081(12) 0.065(9) 0.003(8) -0.017(8) -0.019(9)
N02J 0.112(8) 0.143(9) 0.201(10) -0.011(8) 0.015(8) -0.004(7)
C100 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C98 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C43 0.100(14) 0.088(13) 0.102(14) -0.038(11) 0.032(12) -0.007(11)
C9 0.078(11) 0.087(12) 0.048(9) 0.004(8) 0.008(8) 0.004(9)
C02O 0.114(8) 0.104(8) 0.066(6) -0.017(5) 0.009(6) -0.016(7)
C99 0.051(2) 0.077(3) 0.069(3) 0.009(2) -0.004(2) 0.0058(19)
C92 0.060(3) 0.080(3) 0.073(3) -0.024(2) -0.014(2) 0.018(2)
N02R 0.098(9) 0.136(15) 0.165(15) 0.024(9) 0.004(9) -0.007(10)
C77 0.116(15) 0.086(13) 0.067(10) 0.022(9) -0.026(10) 0.007(11)
C42 0.142(18) 0.047(10) 0.099(14) -0.024(9) -0.004(12) 0.003(10)
C103 0.090(13) 0.140(18) 0.063(10) -0.007(11) 0.017(10) 0.052(12)
C02V 0.098(9) 0.136(15) 0.165(15) 0.024(9) 0.004(9) -0.007(10)
C02W 0.112(8) 0.143(9) 0.201(10) -0.011(8) 0.015(8) -0.004(7)
C75 0.128(16) 0.061(10) 0.063(10) 0.019(8) -0.012(10) 0.020(10)
C61 0.070(11) 0.086(11) 0.051(8) 0.002(8) -0.005(8) -0.012(9)
C85 0.067(6) 0.195(13) 0.175(12) -0.051(12) 0.020(8) -0.013(8)
C34A 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C031 0.112(8) 0.143(9) 0.201(10) -0.011(8) 0.015(8) -0.004(7)
C60 0.093(12) 0.060(9) 0.054(9) -0.003(7) -0.007(9) -0.007(9)
C81 0.089(8) 0.187(14) 0.131(11) 0.014(9) -0.034(7) 0.019(9)
C44 0.119(18) 0.110(17) 0.130(18) -0.057(14) -0.003(14) -0.022(14)
C73 0.105(13) 0.048(8) 0.056(9) 0.005(7) 0.015(9) 0.005(8)
C76 0.099(14) 0.084(12) 0.101(13) 0.022(10) 0.033(11) 0.045(11)
C37 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C88 0.067(6) 0.195(13) 0.175(12) -0.051(12) 0.020(8) -0.013(8)
C40 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C84 0.089(8) 0.187(14) 0.131(11) 0.014(9) -0.034(7) 0.019(9)
C107 0.067(4) 0.083(4) 0.085(4) 0.010(4) 0.013(3) -0.006(3)
C74 0.25(3) 0.042(9) 0.079(12) 0.011(9) -0.042(15) 0.006(13)
C38 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C31 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
C104 0.087(6) 0.053(5) 0.081(6) 0.008(5) -0.012(5) -0.014(4)
C33 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C32 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
C03L 0.114(11) 0.119(11) 0.218(14) 0.064(10) -0.025(10) 0.029(7)
C83 0.089(8) 0.187(14) 0.131(11) 0.014(9) -0.034(7) 0.019(9)
C106 0.067(4) 0.083(4) 0.085(4) 0.010(4) 0.013(3) -0.006(3)
C36A 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C86 0.067(6) 0.195(13) 0.175(12) -0.051(12) 0.020(8) -0.013(8)
C35A 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C87 0.067(6) 0.195(13) 0.175(12) -0.051(12) 0.020(8) -0.013(8)
C03U 0.098(9) 0.136(15) 0.165(15) 0.024(9) 0.004(9) -0.007(10)
C2AA 0.112(8) 0.143(9) 0.201(10) -0.011(8) 0.015(8) -0.004(7)
O1AA 0.112(8) 0.143(9) 0.201(10) -0.011(8) 0.015(8) -0.004(7)
C63 0.081(12) 0.097(13) 0.072(11) 0.014(10) -0.006(10) -0.020(10)
C39 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C82 0.089(8) 0.187(14) 0.131(11) 0.014(9) -0.034(7) 0.019(9)
C30 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
N18 0.114(11) 0.119(11) 0.218(14) 0.064(10) -0.025(10) 0.029(7)
C79A 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C78A 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C80A 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C79 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C80 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C78 0.114(14) 0.127(15) 0.087(12) 0.037(11) -0.025(10) 0.024(11)
C32A 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
C31A 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
C30A 0.147(17) 0.082(10) 0.072(11) -0.020(8) 0.070(11) -0.025(11)
C38A 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C40A 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C39A 0.137(11) 0.097(9) 0.135(10) -0.013(8) -0.085(11) 0.007(8)
C35 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C36 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
C34 0.100(9) 0.162(13) 0.047(6) 0.000(7) -0.005(6) -0.005(9)
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'
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_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_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) . . . . ?
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 ?