#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:34:06 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707166.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_7707166
loop_
_publ_author_name
'Zeng, Min'
'Hu, Kong-Qiu'
'Liu, Cai-Ming'
'Kou, Hui-Zhong'
_publ_section_title
;
Heterotrimetallic Ni2Ln2Fe3 chain
complexes based on [Fe(1-CH3im)(CN)5]2.
;
_journal_issue 19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 6427
_journal_page_last 6431
_journal_paper_doi 10.1039/d1dt00693b
_journal_volume 50
_journal_year 2021
_chemical_formula_moiety
'C80 H95 Dy2 Fe3 N30 Ni2 O14, 4[C3H7NO], 12[H2O]'
_chemical_formula_sum 'C92 H147 Dy2 Fe3 N34 Ni2 O30'
_chemical_formula_weight 2819.40
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_date 2021-03-20
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC. 2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 100.35(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 26.924(5)
_cell_length_b 13.097(3)
_cell_length_c 39.319(8)
_cell_measurement_reflns_used 23771
_cell_measurement_temperature 153(2)
_cell_measurement_theta_max 29.1138
_cell_measurement_theta_min 1.9563
_cell_volume 13639(5)
_computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection 'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution SHELXS-93
_diffrn_ambient_temperature 153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method dtprofit.ref
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0615
_diffrn_reflns_av_unetI/netI 0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max 34
_diffrn_reflns_limit_h_min -34
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 48
_diffrn_reflns_limit_l_min -50
_diffrn_reflns_number 66883
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.999
_diffrn_reflns_theta_min 1.956
_exptl_absorpt_coefficient_mu 1.736
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.6473
_exptl_absorpt_correction_type multi-scan
_exptl_crystal_colour brown
_exptl_crystal_colour_primary brown
_exptl_crystal_density_diffrn 1.373
_exptl_crystal_description prism
_exptl_crystal_F_000 5772
_exptl_crystal_preparation 'Magnetic properties'
_exptl_crystal_size_max 0.69
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.973
_refine_diff_density_min -1.706
_refine_diff_density_rms 0.106
_refine_ls_extinction_coef 0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.105
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 692
_refine_ls_number_reflns 14834
_refine_ls_number_restraints 206
_refine_ls_restrained_S_all 1.111
_refine_ls_R_factor_all 0.0706
_refine_ls_R_factor_gt 0.0664
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+73.3072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1585
_refine_ls_wR_factor_ref 0.1611
_reflns_Friedel_coverage 0.000
_reflns_number_gt 13654
_reflns_number_total 14834
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1dt00693b2.cif
_cod_data_source_block 2
_cod_depositor_comments
;
The following automatic conversions were performed:
data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.
Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas
Adding full bibliography for 7707165--7707166.cif.
;
_cod_database_code 7707166
_shelx_shelxl_version_number 2018/3
_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 0.846
_shelx_estimated_absorpt_t_min 0.380
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Shared sites
{O7, O1W}
3. Restrained distances
N14-C30 = C30-N17 = N17-C43 = C43-C42 = C42-N14
1.36 with sigma of 0.01
N17-C40
1.42 with sigma of 0.02
C40-C43 = C40-C30
2.5 with sigma of 0.02
Fe2-C41 = Fe2-C47 = Fe2-C31
1.95 with sigma of 0.02
Fe2-N19 = Fe2-N16 = Fe2-N13
3.1 with sigma of 0.02
O7-C52
1.28 with sigma of 0.01
N21-C52 = N21-C53 = N21-C54
1.38 with sigma of 0.02
C53-C52 = C54-C53 = C52-C54
2.4 with sigma of 0.02
O7-N21
2.3 with sigma of 0.02
C6-C23 \\sim C42-C30
with sigma of 0.001
4. Restrained planarity
N14, N17, C30, C42, C43, C40
with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(N19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
O7, N21, C52, C53, C54
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Fe2, C9, C30, C31, C40, C41, C42, C43, C47, N10, N13, N14, N16, N17, N19
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
Fixed Sof: C30(0.5) H30(0.5) C31(0.5) C36(0.58) H36(0.58) C37(0.58)
H37A(0.58) H37B(0.58) H37C(0.58) C38(0.58) H38A(0.58) H38B(0.58) H38C(0.58)
C36A(0.42) H36A(0.42) C37A(0.42) H37D(0.42) H37E(0.42) H37F(0.42) C38A(0.42)
H38D(0.42) H38E(0.42) H38F(0.42) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C47(0.5) N13(0.5) N14(0.5)
N16(0.5) N17(0.5) N19(0.5) N21(0.5) C52(0.5) H52(0.5) C53(0.5) H53A(0.5)
H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
8.a Secondary CH2 refined with riding coordinates:
C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B)
8.b Me refined with riding coordinates:
C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C37A(H37D,H37E,H37F),
C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C54(H54A,H54B,
H54C)
8.c Aromatic/amide H refined with riding coordinates:
C1(H1), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
C16(H16), C17(H17), C23(H23), C25(H25), C30(H30), C36(H36), C36A(H36A),
C42(H42), C43(H43), C52(H52)
8.d Idealised Me refined as rotating group:
C4(H4A,H4B,H4C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1129 electrons were
found in a volume of 4715\%A^3^ in 1 void per unit cell.
This is consistent with the presence of 4[C3H7NO], 12[H2O]
per Formula Unit which account for 1120 electrons per unit cell.
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL 2 in C2/c
2.res
created by SHELXL-2018/3 at 11:35:27 on 20-Mar-2021
CELL 0.71073 26.9237 13.0968 39.3193 90 100.352 90
ZERR 4 0.0054 0.0026 0.0079 0 0.03 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C Dy Fe H N Ni O
UNIT 368 8 12 588 136 8 120
EQIV $1 -X,3-Y,1-Z
EQIV $2 -X,+Y,0.5-Z
FLAT N14 N17 C30 C42 C43 C40
DFIX 1.36 0.01 N14 C30 C30 N17 N17 C43 C43 C42 C42 N14
DFIX 1.42 N17 C40
DFIX 2.5 C40 C43 C40 C30
DFIX 1.95 Fe2 C41 Fe2 C47 Fe2 C31
DFIX 3.1 Fe2 N19 Fe2 N16 Fe2 N13
DFIX 1.28 0.01 O7 C52
DFIX 1.38 N21 C52 N21 C53 N21 C54
DFIX 2.4 C53 C52 C54 C53 C52 C54
DFIX 2.3 O7 N21
ISOR 0.05 0.01 C42 C43 C40 C53
SADI 0.001 C6 C23 C42 C30
RIGU 0.001 0.001 O7 N21 C52 C53 C54
RIGU 0.001 0.001 Fe2 C9 C30 C31 C40 C41 C42 C43 C47 N10 N13 N14 N16 N17 N19
ISOR 0.01 0.02 C54 N16 N19
EXYZ o7 o1w
EADP o7 o1w
L.S. 6
PLAN 42
SIZE 0.69 0.21 0.1
TEMP -120
RTAB rdis Ni1 Dy1
RTAB rdis Ni1 Fe1
RTAB rdis Ni1 Fe2
RTAB rdis Dy1 Fe1_$1
FREE Dy1 Ni1
FREE C31 C41_$2
FREE C31 C47_$2
FREE N19 C42_$2
FREE N19 N14_$2
FREE C41 C41_$2
FREE C41 C31_$2
FREE C42 N19_$2
FREE C42 C47_$2
FREE N14 C47_$2
FREE N14 N19_$2
FREE C47 N14_$2
FREE C47 C42_$2
FREE C47 C31_$2
bond $h
htab
DAMP 0.01
BOND
fmap 2
acta
ABIN
OMIT 0 54
OMIT -2 0 4
OMIT 1 1 2
OMIT -3 3 8
OMIT 2 0 10
OMIT -4 0 2
OMIT 0 2 9
OMIT -3 1 1
OMIT -5 3 7
OMIT -2 2 3
OMIT -4 0 8
OMIT -1 1 3
OMIT 1 1 9
REM
REM
REM >
REM
REM >
REM >
REM
REM
WGHT 0.060000 73.307205
EXTI 0.000178
FVAR 0.09080
DY1 2 -0.114292 1.541122 0.402836 11.00000 0.03376 0.03766 =
0.05959 0.01354 0.01297 -0.00567
NI1 6 -0.005010 1.618917 0.377633 11.00000 0.03949 0.03804 =
0.05170 0.00626 0.01745 -0.00868
FE1 3 0.086448 1.743399 0.492937 11.00000 0.03074 0.03202 =
0.05321 0.00807 0.01412 -0.00076
FE2 3 0.000000 1.588728 0.250000 10.50000 0.09372 0.05755 =
0.05445 0.00000 0.00638 0.00000
C1 1 -0.113592 1.973025 0.400251 11.00000 0.06570 0.03408 =
0.11390 0.00867 0.02218 -0.00077
AFIX 43
H1 4 -0.123311 2.040991 0.404384 11.00000 -1.20000
AFIX 0
C2 1 0.106820 1.589037 0.372546 11.00000 0.04924 0.05421 =
0.08194 -0.00561 0.03009 -0.01081
AFIX 23
H2A 4 0.134728 1.553887 0.387957 11.00000 -1.20000
H2B 4 0.112878 1.581367 0.348577 11.00000 -1.20000
AFIX 0
C3 1 -0.010519 1.194645 0.361234 11.00000 0.10012 0.02371 =
0.11205 -0.00740 0.05150 -0.00167
AFIX 43
H3 4 -0.002908 1.125442 0.357058 11.00000 -1.20000
AFIX 0
C4 1 -0.156841 1.289205 0.372043 11.00000 0.05082 0.05930 =
0.09016 0.00048 0.01012 -0.02031
AFIX 137
H4A 4 -0.159957 1.258218 0.349070 11.00000 -1.50000
H4B 4 -0.187951 1.326223 0.373695 11.00000 -1.50000
H4C 4 -0.151178 1.235609 0.389709 11.00000 -1.50000
AFIX 0
C5 1 -0.147737 1.892820 0.401026 11.00000 0.05264 0.05854 =
0.10178 0.01405 0.02556 0.00709
AFIX 43
H5 4 -0.180628 1.905461 0.405649 11.00000 -1.20000
AFIX 0
C6 1 0.022573 1.839121 0.540331 11.00000 0.04573 0.07623 =
0.05253 0.00006 0.00853 0.01490
AFIX 43
H6 4 0.046729 1.827368 0.560729 11.00000 -1.20000
AFIX 0
C7 1 0.109196 1.698451 0.381287 11.00000 0.05333 0.07238 =
0.10434 -0.00247 0.03367 -0.02158
AFIX 23
H7A 4 0.143179 1.722793 0.378818 11.00000 -1.20000
H7B 4 0.107205 1.703906 0.406119 11.00000 -1.20000
AFIX 0
C8 1 0.072045 1.772210 0.362475 11.00000 0.06381 0.06098 =
0.06942 0.00409 0.03286 -0.01774
AFIX 23
H8A 4 0.084451 1.842575 0.367847 11.00000 -1.20000
H8B 4 0.069349 1.761513 0.337284 11.00000 -1.20000
AFIX 0
C9 1 -0.016486 1.594639 0.296058 11.00000 0.07510 0.05408 =
0.05959 0.00680 0.00525 -0.02175
C10 1 -0.023404 1.880068 0.539250 11.00000 0.04444 0.06602 =
0.07111 -0.00774 0.01807 0.01292
AFIX 43
H10 4 -0.037553 1.902612 0.558403 11.00000 -1.20000
AFIX 0
C11 1 0.026615 1.266814 0.363779 11.00000 0.06713 0.04004 =
0.09251 -0.00485 0.03691 -0.00347
AFIX 43
H11 4 0.059215 1.247680 0.359984 11.00000 -1.20000
AFIX 0
C12 1 0.059639 1.439281 0.372643 11.00000 0.05223 0.03989 =
0.06295 -0.00352 0.02427 -0.00133
AFIX 43
H12 4 0.091368 1.409734 0.371060 11.00000 -1.20000
AFIX 0
C13 1 -0.059843 1.221737 0.364729 11.00000 0.07945 0.03525 =
0.06972 -0.00201 0.02359 -0.01039
AFIX 43
H13 4 -0.086232 1.172608 0.361454 11.00000 -1.20000
AFIX 0
C14 1 -0.068866 1.320268 0.372937 11.00000 0.05870 0.04046 =
0.04663 -0.00002 0.01284 -0.00763
C15 1 -0.132682 1.796182 0.394994 11.00000 0.04609 0.04076 =
0.08380 0.02436 0.01542 -0.00108
C16 1 -0.000449 1.843489 0.377900 11.00000 0.05437 0.04027 =
0.05926 0.00775 0.01482 -0.01892
AFIX 43
H16 4 0.017691 1.905047 0.376386 11.00000 -1.20000
AFIX 0
C17 1 -0.065967 1.953941 0.393525 11.00000 0.06468 0.03067 =
0.09283 0.01450 0.02484 -0.00230
AFIX 43
H17 4 -0.043116 2.009057 0.393206 11.00000 -1.20000
AFIX 0
C18 1 -0.030643 1.397686 0.376792 11.00000 0.04720 0.02824 =
0.04430 0.00244 0.01390 -0.00379
C19 1 -0.084327 1.772088 0.388091 11.00000 0.04333 0.03563 =
0.05682 0.01229 0.00973 -0.00590
C20 1 0.017566 1.368023 0.371843 11.00000 0.05765 0.03254 =
0.05932 0.00292 0.01966 0.00704
C21 1 0.092924 1.848856 0.458732 11.00000 0.03157 0.03977 =
0.06262 0.00409 0.01774 0.00498
C22 1 0.136868 1.813059 0.526810 11.00000 0.03889 0.04123 =
0.06425 0.01034 0.02033 0.00436
C23 1 -0.013366 1.845210 0.487282 11.00000 0.03499 0.04072 =
0.05622 0.00820 0.00542 0.00334
AFIX 43
H23 4 -0.019934 1.839189 0.462806 11.00000 -1.20000
AFIX 0
C24 1 -0.050624 1.854089 0.387120 11.00000 0.04815 0.03653 =
0.06587 0.01371 0.01471 -0.00565
C25 1 -0.207847 1.434579 0.436590 11.00000 0.03359 0.07135 =
0.07803 0.02332 0.00903 -0.01772
AFIX 43
H25 4 -0.186341 1.417865 0.457754 11.00000 -1.20000
AFIX 0
C26 1 0.042126 1.673419 0.455714 11.00000 0.03234 0.03746 =
0.05562 0.01497 0.02286 0.00234
C27 1 0.084003 1.640955 0.528477 11.00000 0.02556 0.03367 =
0.06780 0.00032 0.01353 -0.00045
C29 1 0.139354 1.663306 0.479085 11.00000 0.04051 0.04433 =
0.05747 0.01288 0.01655 -0.00537
PART -1
C30 1 0.042889 1.381622 0.230893 10.50000 0.16618 0.09884 =
0.08969 -0.01029 0.02838 0.01258
AFIX 43
H30 4 0.028382 1.387046 0.207085 10.50000 -1.20000
AFIX 0
C31 1 0.066313 1.649926 0.267507 10.50000 0.09873 0.07414 =
0.04155 -0.00844 0.03146 -0.00809
PART 0
C32 1 -0.097331 1.917865 0.491902 11.00000 0.03869 0.04641 =
0.10979 -0.01440 0.00646 0.00719
AFIX 33
H32A 4 -0.112985 1.942300 0.511041 11.00000 -1.50000
H32B 4 -0.096283 1.973532 0.475390 11.00000 -1.50000
H32C 4 -0.117163 1.861060 0.480255 11.00000 -1.50000
AFIX 0
C33 1 -0.271154 1.328066 0.455055 11.00000 0.04676 0.10680 =
0.14935 0.07789 0.03182 -0.00563
AFIX 33
H33A 4 -0.306506 1.311097 0.445991 11.00000 -1.50000
H33B 4 -0.250781 1.265617 0.457104 11.00000 -1.50000
H33C 4 -0.268590 1.359890 0.477862 11.00000 -1.50000
AFIX 0
C34 1 -0.286600 1.418204 0.398341 11.00000 0.05627 0.09956 =
0.13115 0.03842 -0.00371 -0.02102
AFIX 33
H34A 4 -0.319426 1.386005 0.398456 11.00000 -1.50000
H34B 4 -0.291169 1.491988 0.394999 11.00000 -1.50000
H34C 4 -0.271631 1.389666 0.379466 11.00000 -1.50000
AFIX 0
C35 1 -0.214719 1.724294 0.397843 11.00000 0.04154 0.05592 =
0.22202 0.04498 0.03536 0.01113
AFIX 33
H35A 4 -0.231535 1.657836 0.397474 11.00000 -1.50000
H35B 4 -0.216486 1.759278 0.419626 11.00000 -1.50000
H35C 4 -0.231571 1.765816 0.378418 11.00000 -1.50000
AFIX 0
PART 1
C36 1 -0.075196 1.622093 0.482542 10.58000 0.04134 0.03530 =
0.05885 0.01088 0.01678 -0.00452
AFIX 43
H36 4 -0.039922 1.609758 0.485365 10.58000 -1.20000
AFIX 0
C37 1 -0.150385 1.645311 0.506496 10.58000 0.07310 0.06955 =
0.10917 -0.00160 0.05376 -0.00774
AFIX 33
H37A 4 -0.160944 1.646211 0.529083 10.58000 -1.50000
H37B 4 -0.157964 1.711470 0.495098 10.58000 -1.50000
H37C 4 -0.168631 1.591296 0.492148 10.58000 -1.50000
AFIX 0
C38 1 -0.066942 1.610244 0.544738 10.58000 0.08181 0.05749 =
0.07504 0.00020 0.02091 -0.00287
AFIX 33
H38A 4 -0.088491 1.615793 0.562264 10.58000 -1.50000
H38B 4 -0.051678 1.542122 0.545829 10.58000 -1.50000
H38C 4 -0.040259 1.661981 0.549110 10.58000 -1.50000
AFIX 0
PART 2
C36A 1 -0.121890 1.635666 0.480932 10.42000 0.05280 0.04069 =
0.06137 -0.00222 0.01718 -0.00665
AFIX 43
H36A 4 -0.157460 1.644474 0.477602 10.42000 -1.20000
AFIX 0
C37A 1 -0.127295 1.633512 0.541596 10.42000 0.05719 0.07694 =
0.06279 -0.00659 0.00794 -0.00344
AFIX 33
H37D 4 -0.104211 1.625062 0.563711 10.42000 -1.50000
H37E 4 -0.143728 1.700415 0.541015 10.42000 -1.50000
H37F 4 -0.152986 1.579692 0.539035 10.42000 -1.50000
AFIX 0
C38A 1 -0.044307 1.606215 0.522140 10.42000 0.04676 0.03733 =
0.09373 0.00245 0.01428 -0.00037
AFIX 33
H38D 4 -0.036577 1.603226 0.547445 10.42000 -1.50000
H38E 4 -0.035689 1.540823 0.512566 10.42000 -1.50000
H38F 4 -0.024572 1.660930 0.513968 10.42000 -1.50000
AFIX 0
PART -1
C40 1 0.094716 1.229853 0.227284 10.50000 0.16577 0.13034 =
0.13131 -0.02485 0.01846 0.02933
AFIX 33
H40A 4 0.112922 1.180417 0.243655 10.50000 -1.50000
H40B 4 0.069114 1.194210 0.210611 10.50000 -1.50000
H40C 4 0.118555 1.264269 0.214987 10.50000 -1.50000
AFIX 0
C41 1 -0.024988 1.722729 0.239474 10.50000 0.12049 0.09582 =
0.05689 0.01811 0.04126 0.02280
C42 1 0.065220 1.414704 0.284697 10.50000 0.20534 0.08505 =
0.08266 0.01322 0.01423 0.03609
AFIX 43
H42 4 0.069930 1.448495 0.306419 10.50000 -1.20000
AFIX 0
C43 1 0.085572 1.321537 0.279537 10.50000 0.18137 0.07460 =
0.11052 0.01020 0.03174 0.01632
AFIX 43
H43 4 0.105324 1.279640 0.296527 10.50000 -1.20000
AFIX 0
C47 1 -0.057335 1.522971 0.225220 10.50000 0.11060 0.13307 =
0.04558 0.00689 0.01935 -0.03056
PART 0
N1 5 0.017947 1.637136 0.431344 11.00000 0.03932 0.03761 =
0.05275 0.00733 0.01748 -0.00159
N2 5 0.167423 1.854755 0.546228 11.00000 0.03983 0.04707 =
0.07678 -0.00182 0.00840 -0.00876
N3 5 0.095961 1.912169 0.439254 11.00000 0.05318 0.04867 =
0.06541 0.01774 0.02392 -0.00004
N4 5 0.170525 1.612067 0.470659 11.00000 0.04198 0.04919 =
0.07695 0.01009 0.02192 0.00734
N5 5 0.085987 1.582295 0.550685 11.00000 0.04349 0.03829 =
0.05949 0.01575 0.01306 0.00172
N6 5 0.029216 1.816764 0.507085 11.00000 0.03285 0.03073 =
0.05980 0.00376 0.01204 -0.00106
N7 5 -0.045730 1.882956 0.505414 11.00000 0.03392 0.03750 =
0.07270 -0.00430 0.01340 -0.00081
N8 5 0.021614 1.761405 0.371693 11.00000 0.04653 0.03289 =
0.05721 0.00813 0.02023 -0.01174
N9 5 0.058781 1.535947 0.375204 11.00000 0.04091 0.05011 =
0.05401 -0.00298 0.01974 -0.01316
N10 5 -0.024001 1.601414 0.323825 11.00000 0.06034 0.05282 =
0.05830 0.00973 0.00218 -0.01863
N11 5 -0.096744 1.626077 0.511154 11.00000 0.05133 0.04641 =
0.06190 0.00001 0.01480 -0.00980
PART -1
N13 5 0.106230 1.684286 0.279797 10.50000 0.10196 0.11976 =
0.05693 -0.02667 0.03768 -0.02225
N14 5 0.037321 1.453705 0.255044 10.50000 0.12272 0.06808 =
0.06457 0.01137 0.03086 -0.01448
PART 0
N15 5 -0.252776 1.398526 0.431673 11.00000 0.03257 0.06833 =
0.10609 0.03132 0.02159 -0.00592
PART -1
N16 5 -0.044416 1.798568 0.232583 10.50000 0.20310 0.11954 =
0.10053 0.03032 0.05018 0.06609
N17 5 0.071759 1.300594 0.244876 10.50000 0.20892 0.10759 =
0.11653 -0.00823 0.02716 0.03699
N19 5 -0.095323 1.487040 0.210952 10.50000 0.13509 0.19701 =
0.09231 0.00617 0.00182 -0.06381
PART 0
O1 7 -0.073943 1.676120 0.382707 11.00000 0.03950 0.03074 =
0.06244 0.01567 0.01654 -0.00585
O2 7 -0.043237 1.489226 0.384964 11.00000 0.03935 0.03385 =
0.06032 0.00158 0.01917 -0.00885
O3 7 -0.115033 1.358826 0.377392 11.00000 0.04270 0.03736 =
0.07802 0.00210 0.01266 -0.01503
O4 7 -0.162554 1.709502 0.394916 11.00000 0.03440 0.04254 =
0.10247 0.02647 0.01647 0.00246
O5 7 -0.189990 1.489621 0.415999 11.00000 0.03515 0.05568 =
0.08523 0.02039 0.01975 -0.00802
O6 7 -0.098723 1.633472 0.453746 11.00000 0.06367 0.03886 =
0.06825 0.00369 0.01789 -0.00346
O1W 7 -0.163019 1.540859 0.348234 10.50000 0.05587 0.05794 =
0.09564 0.01545 -0.00810 -0.00715
O7 7 -0.163019 1.540859 0.348234 10.50000 0.05587 0.05794 =
0.09564 0.01545 -0.00810 -0.00715
PART -1
N21 5 -0.190446 1.532861 0.291258 10.50000 0.10349 0.15010 =
0.09791 0.00390 0.00040 -0.02646
C52 1 -0.153809 1.544715 0.318481 10.50000 0.10297 0.10452 =
0.09869 0.00671 0.00468 -0.02687
AFIX 43
H52 4 -0.120192 1.556270 0.315122 10.50000 -1.20000
AFIX 0
C53 1 -0.178280 1.520947 0.258296 10.50000 0.17269 0.17885 =
0.10658 -0.00934 0.01897 -0.01622
AFIX 33
H53A 4 -0.209360 1.513154 0.241199 10.50000 -1.50000
H53B 4 -0.159812 1.581238 0.252621 10.50000 -1.50000
H53C 4 -0.157160 1.460116 0.258019 10.50000 -1.50000
AFIX 0
C54 1 -0.241341 1.530900 0.293411 10.50000 0.10320 0.23201 =
0.17212 0.03496 0.00859 -0.02304
AFIX 33
H54A 4 -0.261485 1.521415 0.270266 10.50000 -1.50000
H54B 4 -0.247773 1.474366 0.308363 10.50000 -1.50000
H54C 4 -0.250693 1.595534 0.303125 10.50000 -1.50000
AFIX 0
HKLF 4
REM 2 in C2/c
REM wR2 = 0.1611, GooF = S = 1.105, Restrained GooF = 1.111 for all data
REM R1 = 0.0664 for 13654 Fo > 4sig(Fo) and 0.0706 for all 14834 data
REM 692 parameters refined using 195 restraints
END
WGHT 0.0600 73.3086
REM Instructions for potential hydrogen bonds
HTAB C2 N19_$2
HTAB C35 O5
HTAB C38 N1_$1
HTAB C37A N4_$1
HTAB C38A N6
HTAB C52 N10
REM Highest difference peak 0.973, deepest hole -1.706, 1-sigma level 0.106
Q1 1 -0.1576 1.4124 0.2926 11.00000 0.05 0.97
Q2 1 0.0999 1.6886 0.3530 11.00000 0.05 0.90
Q3 1 0.1069 1.3649 0.2130 11.00000 0.05 0.90
Q4 1 -0.1164 1.4218 0.4069 11.00000 0.05 0.85
Q5 1 0.0970 1.2985 0.2246 11.00000 0.05 0.85
Q6 1 -0.1991 1.5335 0.3277 11.00000 0.05 0.71
Q7 1 -0.1575 1.4702 0.2849 11.00000 0.05 0.69
Q8 1 0.1412 1.2151 0.2396 11.00000 0.05 0.66
Q9 1 0.0496 1.2741 0.2245 11.00000 0.05 0.65
Q10 1 0.0601 1.2232 0.2331 11.00000 0.05 0.64
Q11 1 0.0202 1.6982 0.3684 11.00000 0.05 0.61
Q12 1 -0.2056 1.5770 0.2964 11.00000 0.05 0.59
Q13 1 -0.1211 1.6223 0.3790 11.00000 0.05 0.57
Q14 1 -0.1885 1.5057 0.2973 11.00000 0.05 0.57
Q15 1 -0.1228 1.5752 0.3999 11.00000 0.05 0.55
Q16 1 -0.1216 1.5239 0.4371 11.00000 0.05 0.54
Q17 1 -0.0890 1.6202 0.3881 11.00000 0.05 0.52
Q18 1 0.0000 1.4472 0.2500 10.50000 0.05 0.52
Q19 1 0.0997 1.5371 0.5729 11.00000 0.05 0.51
Q20 1 -0.1922 1.5934 0.2917 11.00000 0.05 0.49
Q21 1 -0.3086 1.3420 0.4618 11.00000 0.05 0.49
Q22 1 -0.1791 1.5756 0.2880 11.00000 0.05 0.48
Q23 1 -0.1595 1.5269 0.3224 11.00000 0.05 0.47
Q24 1 -0.1052 1.5195 0.3925 11.00000 0.05 0.47
Q25 1 -0.1317 1.3225 0.4077 11.00000 0.05 0.46
Q26 1 -0.0147 1.3460 0.3794 11.00000 0.05 0.44
Q27 1 -0.1188 1.6454 0.3938 11.00000 0.05 0.44
Q28 1 0.0035 1.5168 0.3718 11.00000 0.05 0.44
Q29 1 -0.1002 1.5541 0.4168 11.00000 0.05 0.43
Q30 1 -0.1426 1.6259 0.4160 11.00000 0.05 0.42
Q31 1 -0.1182 1.9162 0.3993 11.00000 0.05 0.42
Q32 1 -0.1502 1.5030 0.3764 11.00000 0.05 0.42
Q33 1 -0.1476 1.5967 0.3762 11.00000 0.05 0.42
Q34 1 0.2490 1.4994 0.4549 11.00000 0.05 0.42
Q35 1 -0.1421 1.7121 0.4771 11.00000 0.05 0.41
Q36 1 -0.0661 1.5472 0.4054 11.00000 0.05 0.41
Q37 1 0.0149 1.5683 0.2417 11.00000 0.05 0.40
Q38 1 -0.2410 1.3037 0.4774 11.00000 0.05 0.40
Q39 1 0.0000 1.7494 0.2500 10.50000 0.05 0.40
Q40 1 0.0013 1.4136 0.3696 11.00000 0.05 0.39
Q41 1 -0.0886 1.7783 0.5106 11.00000 0.05 0.39
Q42 1 -0.0904 1.6152 0.4313 11.00000 0.05 0.39
;
_shelx_res_checksum 30938
_shelx_fab_file
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-32 4 17 2.6146 0.2108
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25 7 6 6.4335 -0.0305
25 7 7 0.4394 -0.1593
25 7 8 -1.5308 -0.0388
25 7 9 2.0958 -0.0141
25 7 10 2.6085 0.0954
25 7 11 -4.2001 0.1387
25 7 12 -6.6291 -0.1286
25 7 13 5.2059 -0.3129
25 7 14 3.2629 0.2841
25 7 15 -4.8399 0.2131
25 7 16 -1.2369 0.0881
25 7 17 -0.6429 0.1880
25 7 18 -6.2236 -0.2277
25 7 19 13.1409 -0.0588
25 7 20 15.7489 0.2330
25 9 0 12.9652 0.0107
25 9 1 -0.2837 -0.0714
25 9 2 -4.9448 -0.2598
25 9 3 -8.6684 -0.2414
25 9 4 0.6391 0.1464
25 9 5 1.6672 0.0394
25 9 6 6.1600 0.0426
25 9 7 3.6959 0.3682
25 9 8 -6.0851 -0.2583
25 9 9 -3.8161 -0.0859
25 9 10 5.5077 0.1126
25 9 11 2.4068 -0.2942
25 9 12 2.1356 -0.0366
25 9 13 1.6211 0.1994
25 9 14 -5.7708 -0.2118
25 11 0 5.4693 0.7521
25 11 1 -1.4572 0.6355
25 11 2 -3.3152 0.4489
25 11 3 -3.7840 0.5516
26 0 0 -6.8556 -4.9649
26 0 2 -10.6809 0.7373
26 0 4 6.3446 1.4043
26 0 6 5.3346 -0.9529
26 0 8 -7.2048 -0.1227
26 0 10 11.7360 1.0059
26 0 12 8.3561 -0.3656
26 0 14 3.1181 -0.2382
26 0 16 2.9637 0.2914
26 0 18 -16.0998 0.2578
26 0 20 5.5701 -0.2408
26 0 22 -0.1075 0.2406
26 0 24 -3.1480 -0.2749
26 2 0 -7.4206 -0.2837
26 2 1 5.8671 -0.1517
26 2 2 -1.7792 0.3475
26 2 3 -8.8504 -0.0595
26 2 4 -1.8197 -0.0658
26 2 5 -0.0657 0.3421
26 2 6 -4.0032 -0.3101
26 2 7 -3.3029 0.5865
26 2 8 3.2862 -0.1618
26 2 9 1.4351 -0.3042
26 2 10 -9.1559 0.2598
26 2 11 7.9935 -0.2842
26 2 12 3.3073 0.0775
26 2 13 -9.8495 -0.0016
26 2 14 5.5020 -0.0775
26 2 15 -3.0166 0.0778
26 2 16 -2.9953 0.0762
26 2 17 3.8802 0.0333
26 2 18 2.2341 0.2157
26 2 19 -10.5707 -0.1586
26 2 20 0.9929 -0.3251
26 2 21 14.0962 0.0787
26 2 22 -1.8455 0.1596
26 2 23 -0.0177 -0.2514
26 2 24 -0.9727 -0.0057
26 4 0 -2.1459 0.1517
26 4 1 3.2492 -0.1946
26 4 2 -2.2167 -0.1411
26 4 3 3.4202 0.0596
26 4 4 -0.3181 0.1566
26 4 5 -3.7441 0.0097
26 4 6 3.1988 0.0362
26 4 7 7.0958 -0.1635
26 4 8 -4.4385 -0.1832
26 4 9 -8.0771 0.1375
26 4 10 -0.3416 0.0441
26 4 11 -6.8438 0.0966
26 4 12 -3.3949 0.1145
26 4 13 4.3327 0.1492
26 4 14 0.2453 -0.0009
26 4 15 -3.7355 0.1826
26 4 16 -1.2287 0.1209
26 4 17 4.2309 -0.3157
26 4 18 2.8708 -0.0530
26 4 19 -1.8995 0.1453
26 4 20 -1.3002 0.1920
26 4 21 -6.4875 0.0306
26 4 22 -0.9656 0.2225
26 4 23 0.3135 -0.2557
26 6 0 -1.4704 -0.1526
26 6 1 -2.3795 -0.2294
26 6 2 0.9938 0.2158
26 6 3 -17.8718 -0.0778
26 6 4 -6.6223 0.0920
26 6 5 -2.4616 0.2844
26 6 6 -0.1305 -0.0739
26 6 7 -0.1603 -0.0701
26 6 8 1.0109 0.2591
26 6 9 -10.0644 -0.2079
26 6 10 -3.3916 -0.3055
26 6 11 4.4092 0.0437
26 6 12 3.4921 -0.1502
26 6 13 5.6375 0.0971
26 6 14 8.0056 -0.1505
26 6 15 0.1452 -0.5385
26 6 16 -10.3767 0.0336
26 6 17 -2.5214 0.4850
26 6 18 -10.0615 -0.0996
26 6 19 0.0948 0.2031
26 6 20 4.4618 -0.1285
26 8 0 -1.2090 0.1274
26 8 1 -4.1092 0.0273
26 8 2 -6.8354 0.1602
26 8 3 4.9688 0.5226
26 8 4 4.6349 -0.1292
26 8 5 -2.6521 -0.1598
26 8 6 -4.7872 0.1178
26 8 7 0.5843 -0.0875
26 8 8 3.7015 0.2041
26 8 9 4.3355 0.3072
26 8 10 -2.9126 0.2420
26 8 11 -7.0965 0.1244
26 8 12 3.0994 -0.1095
26 8 13 5.3518 0.1398
26 8 14 0.6692 0.2581
26 8 15 -7.4026 0.4670
26 10 0 -0.1336 -0.0987
26 10 1 1.0805 -0.4870
26 10 2 -6.1565 -0.2962
26 10 3 4.8869 -0.2173
26 10 4 1.0860 0.4474
26 10 5 4.9304 0.7133
26 10 6 1.8512 0.4980
27 1 0 -9.6036 -3.4826
27 1 1 1.4369 -1.2650
27 1 2 0.1205 1.0859
27 1 3 0.2575 0.7231
27 1 4 7.3985 0.2071
27 1 5 -0.3409 0.6664
27 1 6 -5.8409 -0.8358
27 1 7 4.2178 -0.3228
27 1 8 -1.4595 0.5080
27 1 9 7.6699 0.2355
27 1 10 3.2852 0.5267
27 1 11 6.2666 0.0342
27 1 12 4.1194 -0.6047
27 1 13 -4.3517 -0.1758
27 1 14 2.3367 -0.0457
27 1 15 -3.2453 0.0375
27 1 16 -4.4283 0.0849
27 1 17 -0.9216 0.0164
27 1 18 -2.6267 0.2250
27 1 19 1.9416 -0.2307
27 1 20 5.0900 -0.7813
27 1 21 3.6013 0.1011
27 1 22 -8.0544 -0.1153
27 1 23 -2.9639 0.0154
27 3 0 -4.2764 -0.0733
27 3 1 -1.6267 0.3793
27 3 2 0.9117 -0.2061
27 3 3 -4.6663 -0.1525
27 3 4 -4.6132 0.3276
27 3 5 4.5059 -0.2600
27 3 6 -4.2660 0.2764
27 3 7 -3.8742 0.3843
27 3 8 8.9610 -0.2566
27 3 9 2.5064 -0.2069
27 3 10 -4.5485 0.0529
27 3 11 6.9274 -0.0778
27 3 12 3.4006 -0.1380
27 3 13 -3.6651 0.0150
27 3 14 -2.4910 -0.3244
27 3 15 1.3995 0.1773
27 3 16 -0.4996 0.1601
27 3 17 3.1480 -0.1785
27 3 18 3.0564 -0.0225
27 3 19 -5.1133 -0.2263
27 3 20 2.3972 -0.1705
27 3 21 2.4237 0.2731
27 3 22 -0.1592 0.0187
27 5 0 -3.2183 0.1418
27 5 1 2.9783 0.1211
27 5 2 -2.4533 -0.1783
27 5 3 11.1906 -0.0921
27 5 4 11.2731 -0.1655
27 5 5 3.1568 -0.0969
27 5 6 10.2298 0.2397
27 5 7 -5.0252 0.0934
27 5 8 -1.4988 0.0728
27 5 9 1.1764 0.4109
27 5 10 2.2873 0.1881
27 5 11 4.0457 -0.1967
27 5 12 -4.2289 0.1265
27 5 13 -4.6862 0.2008
27 5 14 -1.8879 0.0921
27 5 15 -0.6248 0.2546
27 5 16 0.6396 0.2001
27 5 17 6.1231 -0.1504
27 5 18 -2.3269 -0.0093
27 5 19 2.1335 0.1392
27 7 0 -2.2009 -0.0706
27 7 1 -9.0340 -0.3832
27 7 2 -11.9526 0.0866
27 7 3 14.7465 -0.3075
27 7 4 -9.4912 0.2392
27 7 5 1.3897 0.1093
27 7 6 -3.4789 -0.2373
27 7 7 3.1666 -0.1066
27 7 8 3.3597 -0.1519
27 7 9 -1.3505 -0.4065
27 7 10 -1.7935 0.0157
27 7 11 -2.1854 0.3898
27 7 12 14.3751 -0.1356
27 7 13 7.9801 0.1325
27 7 14 -4.9862 -0.2413
27 7 15 -7.7821 -0.3575
27 9 0 -9.6941 0.4971
27 9 1 -1.1063 0.0337
27 9 2 5.0517 0.1190
27 9 3 9.7266 0.4540
27 9 4 -6.2331 -0.2179
27 9 5 -4.6975 -0.7825
27 9 6 -3.2078 -0.0605
27 9 7 0.0731 -0.2324
27 9 8 7.2465 0.4066
28 0 0 6.9458 -3.5227
28 0 2 10.0639 1.6758
28 0 4 -9.7153 -0.7874
28 0 6 -6.7781 -0.7457
28 0 8 0.0161 0.7072
28 0 10 -8.6744 0.1254
28 0 12 -1.1697 -0.6163
28 0 14 1.1452 0.0570
28 0 16 -0.0421 0.1909
28 0 18 4.0802 -0.0598
28 0 20 -0.0384 -0.8710
28 2 0 -4.5293 -0.7620
28 2 1 10.0623 -0.3970
28 2 2 -2.5735 0.2975
28 2 3 3.9274 -0.2054
28 2 4 3.7964 0.3772
28 2 5 -0.8896 -0.0814
28 2 6 -6.1436 -0.2503
28 2 7 3.6836 0.2149
28 2 8 5.9363 0.0968
28 2 9 1.9746 0.0036
28 2 10 2.8466 0.1655
28 2 11 -0.5413 0.3972
28 2 12 -1.3400 -0.2676
28 2 13 5.0910 0.0897
28 2 14 -5.5561 0.0263
28 2 15 -0.5046 -0.3542
28 2 16 4.5813 0.0306
28 2 17 -0.1553 0.0522
28 2 18 -3.2294 -0.0639
28 2 19 0.1891 0.2995
28 2 20 4.8847 0.1319
28 4 0 -5.4169 -0.0661
28 4 1 -4.0952 0.2606
28 4 2 5.0737 -0.1385
28 4 3 0.1765 -0.0924
28 4 4 -1.8700 -0.0736
28 4 5 -2.0840 -0.0201
28 4 6 -7.8259 0.4403
28 4 7 -1.7801 -0.1896
28 4 8 10.4233 -0.3800
28 4 9 10.9107 0.0164
28 4 10 -3.2672 -0.0140
28 4 11 5.8795 -0.2328
28 4 12 2.0107 -0.1484
28 4 13 -11.9096 -0.2568
28 4 14 1.4682 -0.2436
28 4 15 3.8684 0.4700
28 4 16 -6.8371 -0.2115
28 4 17 4.3646 0.0918
28 4 18 3.4226 0.1792
28 6 0 -5.4215 0.2073
28 6 1 18.3248 0.5457
28 6 2 9.7876 -0.2635
28 6 3 30.9652 0.0051
28 6 4 3.7496 0.0676
28 6 5 3.1465 -0.2393
28 6 6 2.4668 0.0226
28 6 7 -1.7738 0.4333
28 6 8 1.9719 0.4576
28 6 9 9.6305 0.4834
28 6 10 -1.1449 -0.0578
28 6 11 -9.2871 -0.5046
28 6 12 -8.2776 0.0684
28 6 13 -5.2469 0.0366
28 6 14 -10.7142 -0.0396
28 6 15 3.7531 0.5895
28 8 0 -1.1764 -0.2745
28 8 1 -12.7426 -0.6274
28 8 2 9.1238 0.2726
28 8 3 9.7578 -0.4333
28 8 4 -2.9391 -0.0265
28 8 5 -2.6118 0.2889
28 8 6 -1.6619 -0.2781
28 8 7 2.9883 -0.2469
28 8 8 1.9794 -0.5084
29 1 0 3.2442 -0.3553
29 1 1 10.4723 -1.2406
29 1 2 0.2943 0.8319
29 1 3 -4.7613 0.3630
29 1 4 -3.3095 -0.6558
29 1 5 -0.6225 -0.1115
29 1 6 0.1925 -0.4462
29 1 7 -4.6206 -0.0442
29 1 8 1.2529 0.6445
29 1 9 -6.2587 -0.0660
29 1 10 -7.2307 -0.0995
29 1 11 1.1301 0.1849
29 1 12 -1.7738 -0.2731
29 1 13 4.5765 -0.0602
29 1 14 2.1767 0.6012
29 1 15 2.8791 0.0454
29 1 16 6.2106 -0.0682
29 1 17 -2.5863 0.0436
29 1 18 -0.3561 -0.1620
29 3 0 2.4872 -0.2991
29 3 1 1.7196 0.0988
29 3 2 5.4256 0.0308
29 3 3 -2.1315 -0.4900
29 3 4 1.1034 -0.1416
29 3 5 -4.7826 0.2253
29 3 6 -2.8524 0.1192
29 3 7 5.5374 0.2182
29 3 8 -2.7323 0.1317
29 3 9 -5.0729 -0.1875
29 3 10 5.6493 0.2469
29 3 11 -0.1937 0.4893
29 3 12 -0.2186 -0.0020
29 3 13 1.7141 0.2168
29 3 14 -3.7802 0.0118
29 3 15 1.9843 -0.2306
29 3 16 1.8429 0.0332
29 3 17 0.4173 0.3381
29 5 0 5.2176 0.2672
29 5 1 -13.7455 0.0693
29 5 2 3.5813 -0.0120
29 5 3 -17.4275 0.1272
29 5 4 -25.1055 -0.0582
29 5 5 4.5292 -0.1765
29 5 6 -6.8294 -0.2613
29 5 7 -1.9260 -0.6726
29 5 8 12.7353 -0.3782
29 5 9 1.9106 0.3303
29 5 10 -8.3744 -0.0195
29 5 11 3.1276 0.0730
29 5 12 -0.6370 0.2528
29 5 13 -3.3810 -0.4695
29 5 14 2.4984 -0.4165
29 7 0 2.1284 0.3259
29 7 1 -11.8239 0.7119
29 7 2 31.3707 -0.3640
29 7 3 -2.2710 0.2058
29 7 4 6.5240 0.2084
29 7 5 -1.2969 -0.0392
29 7 6 -1.3911 0.3076
29 7 7 -4.2821 0.5176
29 7 8 0.9168 0.3849
29 7 9 2.9308 0.4937
30 0 0 -11.2917 2.2204
30 0 2 -3.0546 0.9086
30 0 4 16.7542 -1.8032
30 0 6 0.3172 0.6773
30 0 8 -2.9360 0.4473
30 0 10 8.1356 -0.7950
30 0 12 -7.8800 0.1308
30 0 14 5.3586 0.9955
30 0 16 3.3152 -0.6616
30 2 0 16.5056 -0.0964
30 2 1 -11.7002 0.1871
30 2 2 8.4189 0.2007
30 2 3 1.9466 -0.0740
30 2 4 -2.1420 0.4576
30 2 5 -4.3936 -0.3875
30 2 6 -0.3788 -0.6111
30 2 7 -4.4279 -0.0550
30 2 8 -1.2606 0.2462
30 2 9 -2.8534 0.1762
30 2 10 -2.3791 0.2670
30 2 11 0.7304 -0.1341
30 2 12 3.7731 -0.5089
30 2 13 -0.8317 -0.0296
30 2 14 -1.0449 -0.0771
30 2 15 6.4925 0.2981
30 4 0 6.6522 -0.0622
30 4 1 10.9948 -0.3886
30 4 2 -0.6574 0.3047
30 4 3 -17.4383 -0.1275
30 4 4 -0.5492 -0.3327
30 4 5 6.1948 0.4004
30 4 6 3.5943 -0.0067
30 4 7 -2.6894 0.3589
30 4 8 -3.3835 0.4107
30 4 9 -12.8249 -0.4578
30 4 10 1.0229 0.2976
30 4 11 8.5316 0.5013
30 4 12 0.4133 0.1843
30 4 13 5.8342 0.3078
30 6 0 -1.8627 -0.1396
30 6 1 -73.8001 -0.2533
30 6 2 -3.6902 0.0481
30 6 3 -14.3097 -0.0870
30 6 4 -10.0720 -0.2379
30 6 5 5.0856 -0.5466
30 6 6 -2.3082 -0.3381
30 6 7 -9.8005 -0.2618
30 6 8 3.2905 -0.3871
31 1 0 -4.9395 1.9441
31 1 1 -10.8362 0.7602
31 1 2 5.5651 0.3217
31 1 3 6.4705 -0.8096
31 1 4 4.7762 -0.2295
31 1 5 1.7510 -0.6910
31 1 6 -5.8105 -0.2450
31 1 7 0.3799 0.3304
31 1 8 6.4200 -0.6300
31 1 9 0.2344 0.4017
31 1 10 2.9181 0.3399
31 1 11 1.5473 -0.2048
31 1 12 -3.3511 0.0619
31 1 13 -6.4214 -0.0921
31 3 0 -1.8883 0.0191
31 3 1 2.5035 0.1393
31 3 2 -0.6476 0.4853
31 3 3 0.8064 -0.0702
31 3 4 8.3511 -0.0683
31 3 5 -3.7305 -0.1555
31 3 6 -2.9074 -0.5908
31 3 7 4.2195 -0.3090
31 3 8 0.1915 0.2536
31 3 9 -1.0267 -0.0042
31 3 10 -2.8021 0.3992
31 3 11 -2.6218 -0.4111
31 5 0 -8.6649 -0.3758
31 5 1 23.7311 -0.0543
31 5 2 11.2134 -0.0160
31 5 3 2.3224 -0.2562
31 5 4 16.2352 0.4172
31 5 5 0.0322 0.6128
31 5 6 -2.4104 0.2489
31 5 7 -1.3912 0.7900
32 0 0 3.4790 2.5206
32 0 2 -2.5648 -0.0558
32 0 4 -8.5500 -0.1865
32 0 6 -4.4585 0.1423
32 0 8 12.2073 -0.7305
32 2 0 -41.0959 -0.1250
32 2 1 1.7483 0.2017
32 2 2 10.5899 -0.6557
32 2 3 0.9131 0.1725
32 2 4 2.3079 0.0172
32 2 5 4.5019 -0.0787
32 2 6 -4.6197 -0.0302
32 2 7 5.7664 -0.5019
32 2 8 1.9094 -0.2878
32 4 0 -10.3706 -0.2740
32 4 1 2.2174 0.4646
32 4 3 14.6202 -0.0378
32 4 4 4.5003 0.1620
32 4 5 -2.0485 -0.5959
33 1 0 -13.3488 -0.5017
33 1 1 2.3211 1.6619
33 1 2 6.2673 -0.9929
33 1 3 -3.7541 0.1750
33 1 4 -5.3721 0.6908
33 3 0 -27.9316 -0.6271
33 3 1 -4.2880 -0.3737
33 3 2 13.1017 -0.3580
0 0 0 0.0 0.0
;
_shelx_fab_checksum 6077
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.11429(2) 1.54112(2) 0.40284(2) 0.04310(10) Uani 1 1 d . . . . .
Ni1 Ni -0.00501(3) 1.61892(5) 0.37763(2) 0.04193(17) Uani 1 1 d . . . . .
Fe1 Fe 0.08645(3) 1.74340(5) 0.49294(2) 0.03784(18) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 1.58873(11) 0.250000 0.0694(4) Uani 1 2 d DS T P . .
C1 C -0.1136(3) 1.9730(5) 0.4003(2) 0.070(2) Uani 1 1 d . . . . .
H1 H -0.123311 2.040991 0.404384 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1068(2) 1.5890(5) 0.37255(19) 0.0595(16) Uani 1 1 d . . . . .
H2A H 0.134728 1.553887 0.387957 0.071 Uiso 1 1 calc R U . . .
H2B H 0.112878 1.581367 0.348577 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0105(3) 1.1946(4) 0.3612(2) 0.075(2) Uani 1 1 d . . . . .
H3 H -0.002908 1.125442 0.357058 0.090 Uiso 1 1 calc R U . . .
C4 C -0.1568(2) 1.2892(5) 0.3720(2) 0.0671(18) Uani 1 1 d . . . . .
H4A H -0.159957 1.258218 0.349070 0.101 Uiso 1 1 calc R U . . .
H4B H -0.187951 1.326223 0.373695 0.101 Uiso 1 1 calc R U . . .
H4C H -0.151178 1.235609 0.389709 0.101 Uiso 1 1 calc R U . . .
C5 C -0.1477(3) 1.8928(5) 0.4010(2) 0.0695(19) Uani 1 1 d . . . . .
H5 H -0.180628 1.905461 0.405649 0.083 Uiso 1 1 calc R U . . .
C6 C 0.0226(2) 1.8391(5) 0.54033(16) 0.0582(16) Uani 1 1 d D . . . .
H6 H 0.046729 1.827368 0.560729 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1092(3) 1.6985(6) 0.3813(2) 0.074(2) Uani 1 1 d . . . . .
H7A H 0.143179 1.722793 0.378818 0.089 Uiso 1 1 calc R U . . .
H7B H 0.107205 1.703906 0.406119 0.089 Uiso 1 1 calc R U . . .
C8 C 0.0720(2) 1.7722(5) 0.36247(18) 0.0621(17) Uani 1 1 d . . . . .
H8A H 0.084451 1.842575 0.367847 0.075 Uiso 1 1 calc R U . . .
H8B H 0.069349 1.761513 0.337284 0.075 Uiso 1 1 calc R U . . .
C9 C -0.0165(3) 1.5946(5) 0.29606(18) 0.0638(15) Uani 1 1 d . . . . .
C10 C -0.0234(2) 1.8801(5) 0.53925(18) 0.0596(16) Uani 1 1 d . . . . .
H10 H -0.037553 1.902612 0.558403 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0266(3) 1.2668(5) 0.36378(19) 0.0638(18) Uani 1 1 d . . . . .
H11 H 0.059215 1.247680 0.359984 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0596(2) 1.4393(4) 0.37264(16) 0.0500(13) Uani 1 1 d . . . . .
H12 H 0.091368 1.409734 0.371060 0.060 Uiso 1 1 calc R U . . .
C13 C -0.0598(3) 1.2217(4) 0.36473(17) 0.0602(16) Uani 1 1 d . . . . .
H13 H -0.086232 1.172608 0.361454 0.072 Uiso 1 1 calc R U . . .
C14 C -0.0689(2) 1.3203(4) 0.37294(14) 0.0482(13) Uani 1 1 d . . . . .
C15 C -0.1327(2) 1.7962(4) 0.39499(18) 0.0564(16) Uani 1 1 d . . . . .
C16 C -0.0004(2) 1.8435(4) 0.37790(15) 0.0507(14) Uani 1 1 d . . . . .
H16 H 0.017691 1.905047 0.376386 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0660(3) 1.9539(4) 0.39353(19) 0.0614(17) Uani 1 1 d . . . . .
H17 H -0.043116 2.009057 0.393206 0.074 Uiso 1 1 calc R U . . .
C18 C -0.0306(2) 1.3977(4) 0.37679(13) 0.0392(11) Uani 1 1 d . . . . .
C19 C -0.0843(2) 1.7721(4) 0.38809(15) 0.0452(12) Uani 1 1 d . . . . .
C20 C 0.0176(2) 1.3680(4) 0.37184(15) 0.0487(13) Uani 1 1 d . . . . .
C21 C 0.09292(19) 1.8489(4) 0.45873(15) 0.0435(12) Uani 1 1 d . . . . .
C22 C 0.1369(2) 1.8131(4) 0.52681(16) 0.0468(13) Uani 1 1 d . . . . .
C23 C -0.01337(19) 1.8452(4) 0.48728(15) 0.0443(12) Uani 1 1 d D . . . .
H23 H -0.019934 1.839189 0.462806 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0506(2) 1.8541(4) 0.38712(16) 0.0496(13) Uani 1 1 d . . . . .
C25 C -0.2078(2) 1.4346(5) 0.43659(18) 0.0611(17) Uani 1 1 d . . . . .
H25 H -0.186341 1.417865 0.457754 0.073 Uiso 1 1 calc R U . . .
C26 C 0.04213(19) 1.6734(4) 0.45571(14) 0.0400(11) Uani 1 1 d . . . . .
C27 C 0.08400(18) 1.6410(4) 0.52848(15) 0.0417(12) Uani 1 1 d . . . . .
C29 C 0.1394(2) 1.6633(4) 0.47908(15) 0.0465(13) Uani 1 1 d . . . . .
C30 C 0.0429(7) 1.3816(11) 0.2309(3) 0.118(6) Uani 0.5 1 d D . P A -1
H30 H 0.028382 1.387046 0.207085 0.141 Uiso 0.5 1 calc R U P A -1
C31 C 0.0663(5) 1.6499(12) 0.2675(3) 0.069(3) Uani 0.5 1 d D . P B -1
C32 C -0.0973(2) 1.9179(5) 0.4919(2) 0.0658(19) Uani 1 1 d . . . . .
H32A H -0.112985 1.942300 0.511041 0.099 Uiso 1 1 calc R U . . .
H32B H -0.096283 1.973532 0.475390 0.099 Uiso 1 1 calc R U . . .
H32C H -0.117163 1.861060 0.480255 0.099 Uiso 1 1 calc R U . . .
C33 C -0.2712(3) 1.3281(7) 0.4551(3) 0.099(3) Uani 1 1 d . . . . .
H33A H -0.306506 1.311097 0.445991 0.149 Uiso 1 1 calc R U . . .
H33B H -0.250781 1.265617 0.457104 0.149 Uiso 1 1 calc R U . . .
H33C H -0.268590 1.359890 0.477862 0.149 Uiso 1 1 calc R U . . .
C34 C -0.2866(3) 1.4182(7) 0.3983(3) 0.098(3) Uani 1 1 d . . . . .
H34A H -0.319426 1.386005 0.398456 0.147 Uiso 1 1 calc R U . . .
H34B H -0.291169 1.491988 0.394999 0.147 Uiso 1 1 calc R U . . .
H34C H -0.271631 1.389666 0.379466 0.147 Uiso 1 1 calc R U . . .
C35 C -0.2147(3) 1.7243(6) 0.3978(3) 0.105(4) Uani 1 1 d . . . . .
H35A H -0.231535 1.657836 0.397474 0.158 Uiso 1 1 calc R U . . .
H35B H -0.216486 1.759278 0.419626 0.158 Uiso 1 1 calc R U . . .
H35C H -0.231571 1.765816 0.378418 0.158 Uiso 1 1 calc R U . . .
C36 C -0.0752(4) 1.6221(7) 0.4825(3) 0.044(2) Uani 0.58 1 d . . P C 1
H36 H -0.039922 1.609758 0.485365 0.053 Uiso 0.58 1 calc R U P C 1
C37 C -0.1504(5) 1.6453(10) 0.5065(4) 0.079(4) Uani 0.58 1 d . . P C 1
H37A H -0.160944 1.646211 0.529083 0.119 Uiso 0.58 1 calc R U P C 1
H37B H -0.157964 1.711470 0.495098 0.119 Uiso 0.58 1 calc R U P C 1
H37C H -0.168631 1.591296 0.492148 0.119 Uiso 0.58 1 calc R U P C 1
C38 C -0.0669(5) 1.6102(10) 0.5447(3) 0.071(3) Uani 0.58 1 d . . P C 1
H38A H -0.088491 1.615793 0.562264 0.106 Uiso 0.58 1 calc R U P C 1
H38B H -0.051678 1.542122 0.545829 0.106 Uiso 0.58 1 calc R U P C 1
H38C H -0.040259 1.661981 0.549110 0.106 Uiso 0.58 1 calc R U P C 1
C36A C -0.1219(6) 1.6357(10) 0.4809(4) 0.051(3) Uani 0.42 1 d . . P C 2
H36A H -0.157460 1.644474 0.477602 0.061 Uiso 0.42 1 calc R U P C 2
C37A C -0.1273(6) 1.6335(14) 0.5416(4) 0.066(4) Uani 0.42 1 d . . P C 2
H37D H -0.104211 1.625062 0.563711 0.099 Uiso 0.42 1 calc R U P C 2
H37E H -0.143728 1.700415 0.541015 0.099 Uiso 0.42 1 calc R U P C 2
H37F H -0.152986 1.579692 0.539035 0.099 Uiso 0.42 1 calc R U P C 2
C38A C -0.0443(5) 1.6062(11) 0.5221(5) 0.059(4) Uani 0.42 1 d . . P C 2
H38D H -0.036577 1.603226 0.547445 0.089 Uiso 0.42 1 calc R U P C 2
H38E H -0.035689 1.540823 0.512566 0.089 Uiso 0.42 1 calc R U P C 2
H38F H -0.024572 1.660930 0.513968 0.089 Uiso 0.42 1 calc R U P C 2
C40 C 0.0947(9) 1.2299(16) 0.2273(5) 0.143(7) Uani 0.5 1 d D U P A -1
H40A H 0.112922 1.180417 0.243655 0.215 Uiso 0.5 1 calc R U P A -1
H40B H 0.069114 1.194210 0.210611 0.215 Uiso 0.5 1 calc R U P A -1
H40C H 0.118555 1.264269 0.214987 0.215 Uiso 0.5 1 calc R U P A -1
C41 C -0.0250(7) 1.7227(11) 0.2395(4) 0.088(4) Uani 0.5 1 d D . P B -1
C42 C 0.0652(9) 1.4147(13) 0.2847(3) 0.126(8) Uani 0.5 1 d D U P A -1
H42 H 0.069930 1.448495 0.306419 0.151 Uiso 0.5 1 calc R U P A -1
C43 C 0.0856(9) 1.3215(13) 0.2795(4) 0.121(6) Uani 0.5 1 d D U P A -1
H43 H 0.105324 1.279640 0.296527 0.146 Uiso 0.5 1 calc R U P A -1
C47 C -0.0573(7) 1.5230(16) 0.2252(4) 0.096(4) Uani 0.5 1 d D . P B -1
N1 N 0.01795(16) 1.6371(3) 0.43134(12) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.16742(18) 1.8548(4) 0.54623(14) 0.0548(12) Uani 1 1 d . . . . .
N3 N 0.09596(19) 1.9122(4) 0.43925(13) 0.0541(12) Uani 1 1 d . . . . .
N4 N 0.17053(18) 1.6121(4) 0.47066(14) 0.0546(12) Uani 1 1 d . . . . .
N5 N 0.08599(17) 1.5823(3) 0.55069(12) 0.0466(11) Uani 1 1 d . . . . .
N6 N 0.02922(15) 1.8168(3) 0.50709(12) 0.0407(10) Uani 1 1 d . . . . .
N7 N -0.04573(16) 1.8830(3) 0.50541(13) 0.0476(11) Uani 1 1 d . . . . .
N8 N 0.02161(17) 1.7614(3) 0.37169(12) 0.0442(10) Uani 1 1 d . . . . .
N9 N 0.05878(17) 1.5359(4) 0.37520(12) 0.0470(11) Uani 1 1 d . . . . .
N10 N -0.0240(2) 1.6014(4) 0.32382(14) 0.0582(12) Uani 1 1 d . . . . .
N11 N -0.09674(19) 1.6261(4) 0.51115(14) 0.0526(12) Uani 1 1 d . . . . .
N13 N 0.1062(5) 1.6843(12) 0.2798(3) 0.090(4) Uani 0.5 1 d D . P B -1
N14 N 0.0373(5) 1.4537(8) 0.2550(3) 0.083(3) Uani 0.5 1 d D . P A -1
N15 N -0.25278(18) 1.3985(4) 0.43167(17) 0.0679(16) Uani 1 1 d . . . . .
N16 N -0.0444(9) 1.7986(13) 0.2326(5) 0.138(7) Uani 0.5 1 d D U P B -1
N17 N 0.0718(7) 1.3006(13) 0.2449(4) 0.145(7) Uani 0.5 1 d D . P A -1
N19 N -0.0953(7) 1.487(2) 0.2110(5) 0.144(7) Uani 0.5 1 d D U P B -1
O1 O -0.07394(13) 1.6761(3) 0.38271(10) 0.0433(8) Uani 1 1 d . . . . .
O2 O -0.04324(13) 1.4892(3) 0.38496(10) 0.0432(8) Uani 1 1 d . . . . .
O3 O -0.11503(14) 1.3588(3) 0.37739(11) 0.0525(10) Uani 1 1 d . . . . .
O4 O -0.16255(14) 1.7095(3) 0.39492(13) 0.0593(12) Uani 1 1 d . . . . .
O5 O -0.18999(14) 1.4896(3) 0.41600(12) 0.0576(11) Uani 1 1 d . . . . .
O6 O -0.09872(17) 1.6335(3) 0.45375(12) 0.0562(10) Uani 1 1 d . . . . .
O7 O -0.16302(18) 1.5409(4) 0.34823(14) 0.0725(13) Uani 1 1 d D . . . .
N21 N -0.1904(6) 1.5329(15) 0.2913(3) 0.119(6) Uani 0.5 1 d D . P D -1
C52 C -0.1538(6) 1.5447(15) 0.3185(3) 0.104(5) Uani 0.5 1 d D . P D -1
H52 H -0.120192 1.556270 0.315122 0.124 Uiso 0.5 1 calc R U P D -1
C53 C -0.1783(9) 1.521(2) 0.2583(4) 0.153(7) Uani 0.5 1 d D U P D -1
H53A H -0.209360 1.513154 0.241199 0.230 Uiso 0.5 1 calc R U P D -1
H53B H -0.159812 1.581238 0.252621 0.230 Uiso 0.5 1 calc R U P D -1
H53C H -0.157160 1.460116 0.258019 0.230 Uiso 0.5 1 calc R U P D -1
C54 C -0.2413(6) 1.531(3) 0.2934(6) 0.171(9) Uani 0.5 1 d D U P D -1
H54A H -0.261485 1.521415 0.270266 0.257 Uiso 0.5 1 calc R U P D -1
H54B H -0.247773 1.474366 0.308363 0.257 Uiso 0.5 1 calc R U P D -1
H54C H -0.250693 1.595534 0.303125 0.257 Uiso 0.5 1 calc R U P D -1
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
Dy1 0.03376(15) 0.03766(15) 0.05959(18) 0.01354(11) 0.01297(11) -0.00567(10)
Ni1 0.0395(4) 0.0380(3) 0.0517(4) 0.0063(3) 0.0175(3) -0.0087(3)
Fe1 0.0307(4) 0.0320(3) 0.0532(4) 0.0081(3) 0.0141(3) -0.0008(3)
Fe2 0.0937(11) 0.0575(8) 0.0545(8) 0.000 0.0064(7) 0.000
C1 0.066(5) 0.034(3) 0.114(6) 0.009(3) 0.022(4) -0.001(3)
C2 0.049(3) 0.054(4) 0.082(4) -0.006(3) 0.030(3) -0.011(3)
C3 0.100(6) 0.024(3) 0.112(6) -0.007(3) 0.051(5) -0.002(3)
C4 0.051(4) 0.059(4) 0.090(5) 0.000(3) 0.010(3) -0.020(3)
C5 0.053(4) 0.059(4) 0.102(6) 0.014(4) 0.026(4) 0.007(3)
C6 0.046(3) 0.076(4) 0.053(3) 0.000(3) 0.009(3) 0.015(3)
C7 0.053(4) 0.072(5) 0.104(6) -0.002(4) 0.034(4) -0.022(4)
C8 0.064(4) 0.061(4) 0.069(4) 0.004(3) 0.033(3) -0.018(3)
C9 0.075(4) 0.054(3) 0.060(2) 0.007(2) 0.005(3) -0.022(3)
C10 0.044(3) 0.066(4) 0.071(4) -0.008(3) 0.018(3) 0.013(3)
C11 0.067(4) 0.040(3) 0.093(5) -0.005(3) 0.037(4) -0.003(3)
C12 0.052(3) 0.040(3) 0.063(4) -0.004(2) 0.024(3) -0.001(2)
C13 0.079(5) 0.035(3) 0.070(4) -0.002(3) 0.024(3) -0.010(3)
C14 0.059(3) 0.040(3) 0.047(3) 0.000(2) 0.013(3) -0.008(3)
C15 0.046(3) 0.041(3) 0.084(4) 0.024(3) 0.015(3) -0.001(3)
C16 0.054(3) 0.040(3) 0.059(3) 0.008(2) 0.015(3) -0.019(3)
C17 0.065(4) 0.031(3) 0.093(5) 0.014(3) 0.025(4) -0.002(3)
C18 0.047(3) 0.028(2) 0.044(3) 0.0024(19) 0.014(2) -0.004(2)
C19 0.043(3) 0.036(3) 0.057(3) 0.012(2) 0.010(2) -0.006(2)
C20 0.058(3) 0.033(3) 0.059(3) 0.003(2) 0.020(3) 0.007(2)
C21 0.032(3) 0.040(3) 0.063(3) 0.004(2) 0.018(2) 0.005(2)
C22 0.039(3) 0.041(3) 0.064(4) 0.010(2) 0.020(3) 0.004(2)
C23 0.035(3) 0.041(3) 0.056(3) 0.008(2) 0.005(2) 0.003(2)
C24 0.048(3) 0.037(3) 0.066(4) 0.014(2) 0.015(3) -0.006(2)
C25 0.034(3) 0.071(4) 0.078(4) 0.023(3) 0.009(3) -0.018(3)
C26 0.032(2) 0.037(3) 0.056(3) 0.015(2) 0.023(2) 0.002(2)
C27 0.026(2) 0.034(2) 0.068(3) 0.000(2) 0.014(2) -0.0004(19)
C29 0.041(3) 0.044(3) 0.057(3) 0.013(2) 0.017(2) -0.005(2)
C30 0.166(16) 0.099(8) 0.090(6) -0.010(5) 0.028(7) 0.013(9)
C31 0.099(5) 0.074(6) 0.042(6) -0.008(5) 0.031(4) -0.008(5)
C32 0.039(3) 0.046(3) 0.110(6) -0.014(3) 0.006(3) 0.007(3)
C33 0.047(4) 0.107(7) 0.149(8) 0.078(6) 0.032(5) -0.006(4)
C34 0.056(4) 0.100(7) 0.131(8) 0.038(6) -0.004(5) -0.021(4)
C35 0.042(4) 0.056(4) 0.222(11) 0.045(6) 0.035(5) 0.011(3)
C36 0.041(5) 0.035(4) 0.059(6) 0.011(4) 0.017(4) -0.005(4)
C37 0.073(8) 0.070(8) 0.109(11) -0.002(7) 0.054(8) -0.008(7)
C38 0.082(9) 0.057(7) 0.075(8) 0.000(6) 0.021(7) -0.003(6)
C36A 0.053(8) 0.041(7) 0.061(9) -0.002(6) 0.017(7) -0.007(6)
C37A 0.057(9) 0.077(11) 0.063(10) -0.007(8) 0.008(8) -0.003(8)
C38A 0.047(8) 0.037(7) 0.094(12) 0.002(7) 0.014(8) 0.000(6)
C40 0.166(11) 0.130(9) 0.131(9) -0.025(7) 0.018(8) 0.029(8)
C41 0.120(9) 0.096(6) 0.057(8) 0.018(5) 0.041(7) 0.023(6)
C42 0.205(17) 0.085(8) 0.083(6) 0.013(5) 0.014(8) 0.036(11)
C43 0.181(16) 0.075(8) 0.111(7) 0.010(6) 0.032(9) 0.016(9)
C47 0.111(7) 0.133(10) 0.046(5) 0.007(6) 0.019(5) -0.031(6)
N1 0.039(2) 0.038(2) 0.053(3) 0.0073(19) 0.017(2) -0.0016(19)
N2 0.040(3) 0.047(3) 0.077(3) -0.002(2) 0.008(2) -0.009(2)
N3 0.053(3) 0.049(3) 0.065(3) 0.018(2) 0.024(2) 0.000(2)
N4 0.042(3) 0.049(3) 0.077(3) 0.010(2) 0.022(2) 0.007(2)
N5 0.043(3) 0.038(2) 0.059(3) 0.016(2) 0.013(2) 0.0017(19)
N6 0.033(2) 0.031(2) 0.060(3) 0.0038(18) 0.0120(19) -0.0011(17)
N7 0.034(2) 0.038(2) 0.073(3) -0.004(2) 0.013(2) -0.0008(18)
N8 0.047(3) 0.033(2) 0.057(3) 0.0081(19) 0.020(2) -0.0117(19)
N9 0.041(2) 0.050(3) 0.054(3) -0.003(2) 0.020(2) -0.013(2)
N10 0.060(3) 0.053(3) 0.058(2) 0.010(2) 0.002(2) -0.019(2)
N11 0.051(3) 0.046(3) 0.062(3) 0.000(2) 0.015(2) -0.010(2)
N13 0.102(6) 0.120(11) 0.057(6) -0.027(7) 0.038(5) -0.022(6)
N14 0.123(8) 0.068(4) 0.065(6) 0.011(4) 0.031(5) -0.014(4)
N15 0.033(3) 0.068(4) 0.106(5) 0.031(3) 0.022(3) -0.006(2)
N16 0.203(14) 0.120(8) 0.101(10) 0.030(7) 0.050(10) 0.066(9)
N17 0.209(17) 0.108(8) 0.117(7) -0.008(6) 0.027(9) 0.037(10)
N19 0.135(9) 0.197(15) 0.092(10) 0.006(11) 0.002(7) -0.064(10)
O1 0.0395(19) 0.0307(17) 0.062(2) 0.0157(16) 0.0165(17) -0.0059(15)
O2 0.0394(19) 0.0339(18) 0.060(2) 0.0016(16) 0.0192(17) -0.0088(15)
O3 0.043(2) 0.037(2) 0.078(3) 0.0021(18) 0.0127(19) -0.0150(17)
O4 0.034(2) 0.043(2) 0.102(3) 0.026(2) 0.016(2) 0.0025(17)
O5 0.035(2) 0.056(2) 0.085(3) 0.020(2) 0.020(2) -0.0080(18)
O6 0.064(3) 0.039(2) 0.068(3) 0.0037(18) 0.018(2) -0.0035(19)
O7 0.056(3) 0.058(3) 0.096(3) 0.015(3) -0.008(3) -0.007(2)
N21 0.103(7) 0.150(16) 0.098(4) 0.004(7) 0.000(5) -0.026(8)
C52 0.103(8) 0.105(14) 0.099(4) 0.007(5) 0.005(4) -0.027(9)
C53 0.173(10) 0.179(12) 0.107(5) -0.009(7) 0.019(6) -0.016(9)
C54 0.103(7) 0.23(2) 0.172(13) 0.035(14) 0.009(7) -0.023(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Dy1 O3 70.14(15) 5_586 . y
N5 Dy1 O4 138.00(16) 5_586 . y
O1 Dy1 N5 131.48(14) . 5_586 y
O1 Dy1 O3 123.38(13) . . y
O1 Dy1 O4 63.45(12) . . y
O1 Dy1 O5 143.28(14) . . y
O1 Dy1 O6 82.64(14) . . y
O1 Dy1 O7 84.56(15) . . y
O2 Dy1 N5 82.33(14) . 5_586 y
O2 Dy1 O1 69.13(13) . . y
O2 Dy1 O3 63.26(12) . . y
O2 Dy1 O4 131.60(13) . . y
O2 Dy1 O5 144.98(15) . . y
O2 Dy1 O6 113.27(15) . . y
O2 Dy1 O7 94.70(17) . . y
O4 Dy1 O3 141.48(14) . . y
O5 Dy1 N5 78.93(15) . 5_586 y
O5 Dy1 O3 82.55(15) . . y
O5 Dy1 O4 80.09(14) . . y
O5 Dy1 O6 89.35(16) . . y
O5 Dy1 O7 80.19(18) . . y
O6 Dy1 N5 73.52(16) . 5_586 y
O6 Dy1 O3 143.63(14) . . y
O6 Dy1 O4 70.27(16) . . y
O7 Dy1 N5 137.75(16) . 5_586 y
O7 Dy1 O3 71.04(15) . . y
O7 Dy1 O4 72.27(17) . . y
O7 Dy1 O6 142.30(17) . . y
N8 Ni1 N1 88.00(18) . . y
N8 Ni1 N9 99.56(18) . . y
N8 Ni1 N10 90.66(19) . . y
N8 Ni1 O1 91.14(16) . . y
N8 Ni1 O2 169.63(17) . . y
N9 Ni1 N1 90.54(18) . . y
N9 Ni1 N10 87.1(2) . . y
N10 Ni1 N1 177.06(19) . . y
O1 Ni1 N1 88.20(16) . . y
O1 Ni1 N9 169.18(16) . . y
O1 Ni1 N10 94.4(2) . . y
O2 Ni1 N1 90.99(16) . . y
O2 Ni1 N9 90.77(16) . . y
O2 Ni1 N10 90.79(17) . . y
O2 Ni1 O1 78.51(14) . . y
C21 Fe1 N6 91.18(19) . . y
C22 Fe1 C21 90.1(2) . . y
C22 Fe1 N6 93.6(2) . . y
C26 Fe1 C21 86.2(2) . . y
C26 Fe1 C22 173.3(2) . . y
C26 Fe1 C27 96.9(2) . . y
C26 Fe1 N6 92.1(2) . . y
C27 Fe1 C21 176.5(2) . . y
C27 Fe1 C22 86.6(2) . . y
C27 Fe1 N6 90.25(19) . . y
C29 Fe1 C21 91.6(2) . . y
C29 Fe1 C22 89.3(2) . . y
C29 Fe1 C26 85.1(2) . . y
C29 Fe1 C27 87.1(2) . . y
C29 Fe1 N6 175.9(2) . . y
C9 Fe2 C9 175.4(4) 2 . y
C9 Fe2 C31 90.1(4) 2 2 y
C9 Fe2 C31 88.0(4) . 2 y
C9 Fe2 C31 90.1(4) . . y
C9 Fe2 C31 88.0(4) 2 . y
C9 Fe2 N14 97.8(4) . . y
C9 Fe2 N14 86.2(4) . 2 y
C9 Fe2 N14 86.2(4) 2 . y
C9 Fe2 N14 97.8(4) 2 2 y
C31 Fe2 C31 131.9(10) . 2 y
C31 Fe2 N14 85.3(6) . . y
C31 Fe2 N14 85.3(6) 2 2 y
C31 Fe2 N14 142.5(6) 2 . y
C31 Fe2 N14 142.5(6) . 2 y
C41 Fe2 C9 83.8(5) . 2 y
C41 Fe2 C9 92.0(5) 2 2 y
C41 Fe2 C9 83.8(5) 2 . y
C41 Fe2 C9 92.0(5) . . y
C41 Fe2 C31 87.9(8) 2 2 y
C41 Fe2 C31 87.9(8) . . y
C41 Fe2 C31 44.2(7) . 2 y
C41 Fe2 C31 44.2(7) 2 . y
C41 Fe2 C41 44.8(12) 2 . y
C41 Fe2 N14 129.5(7) . 2 y
C41 Fe2 N14 168.1(6) 2 2 y
C41 Fe2 N14 129.5(7) 2 . y
C41 Fe2 N14 168.1(6) . . y
C47 Fe2 C9 101.4(5) 2 2 y
C47 Fe2 C9 101.4(5) . . y
C47 Fe2 C9 80.7(5) 2 . y
C47 Fe2 C9 80.7(5) . 2 y
C47 Fe2 C31 52.8(8) 2 . y
C47 Fe2 C31 168.0(7) . . y
C47 Fe2 C31 52.8(8) . 2 y
C47 Fe2 C31 168.0(7) 2 2 y
C47 Fe2 C41 139.7(9) . 2 y
C47 Fe2 C41 139.7(9) 2 . y
C47 Fe2 C41 94.9(9) 2 2 y
C47 Fe2 C41 94.9(9) . . y
C47 Fe2 C47 125.5(14) . 2 y
C47 Fe2 N14 89.9(8) . . y
C47 Fe2 N14 37.1(7) 2 . y
C47 Fe2 N14 89.9(8) 2 2 y
C47 Fe2 N14 37.1(7) . 2 y
N14 Fe2 N14 58.4(8) 2 . y
C5 C1 H1 119.8 . . ?
C17 C1 H1 119.8 . . ?
C17 C1 C5 120.4(6) . . ?
H2A C2 H2B 107.4 . . ?
C7 C2 H2A 108.3 . . ?
C7 C2 H2B 108.3 . . ?
C7 C2 N9 116.1(5) . . ?
N9 C2 H2A 108.3 . . ?
N9 C2 H2B 108.3 . . ?
C11 C3 H3 119.7 . . ?
C11 C3 C13 120.7(6) . . ?
C13 C3 H3 119.7 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
C1 C5 H5 120.8 . . ?
C15 C5 C1 118.4(6) . . ?
C15 C5 H5 120.8 . . ?
C10 C6 H6 125.4 . . ?
C10 C6 N6 109.3(5) . . ?
N6 C6 H6 125.4 . . ?
C2 C7 H7A 107.0 . . ?
C2 C7 H7B 107.0 . . ?
C2 C7 C8 121.2(7) . . ?
H7A C7 H7B 106.8 . . ?
C8 C7 H7A 107.0 . . ?
C8 C7 H7B 107.0 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N8 C8 C7 112.5(5) . . ?
N8 C8 H8A 109.1 . . ?
N8 C8 H8B 109.1 . . ?
N10 C9 Fe2 176.3(6) . . ?
C6 C10 H10 126.7 . . ?
C6 C10 N7 106.6(6) . . ?
N7 C10 H10 126.7 . . ?
C3 C11 H11 119.4 . . ?
C3 C11 C20 121.2(6) . . ?
C20 C11 H11 119.4 . . ?
C20 C12 H12 116.1 . . ?
N9 C12 H12 116.1 . . ?
N9 C12 C20 127.7(5) . . ?
C3 C13 H13 120.8 . . ?
C14 C13 C3 118.3(6) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C18 122.7(6) . . ?
C13 C14 O3 125.4(5) . . ?
O3 C14 C18 111.9(5) . . ?
C5 C15 C19 123.7(6) . . ?
C5 C15 O4 124.6(6) . . ?
O4 C15 C19 111.7(5) . . ?
C24 C16 H16 116.2 . . ?
N8 C16 H16 116.2 . . ?
N8 C16 C24 127.6(5) . . ?
C1 C17 H17 119.5 . . ?
C1 C17 C24 121.1(6) . . ?
C24 C17 H17 119.5 . . ?
C20 C18 C14 117.0(5) . . ?
O2 C18 C14 117.6(5) . . ?
O2 C18 C20 125.3(5) . . ?
C24 C19 C15 117.0(5) . . ?
O1 C19 C15 118.4(5) . . ?
O1 C19 C24 124.6(5) . . ?
C11 C20 C12 116.4(5) . . ?
C11 C20 C18 119.9(6) . . ?
C18 C20 C12 123.6(5) . . ?
N3 C21 Fe1 178.1(5) . . ?
N2 C22 Fe1 178.3(5) . . ?
N6 C23 H23 124.0 . . ?
N7 C23 H23 124.0 . . ?
N7 C23 N6 112.1(5) . . ?
C17 C24 C16 116.4(5) . . ?
C17 C24 C19 119.4(6) . . ?
C19 C24 C16 124.1(5) . . ?
N15 C25 H25 117.2 . . ?
O5 C25 H25 117.2 . . ?
O5 C25 N15 125.5(6) . . ?
N1 C26 Fe1 173.4(4) . . ?
N5 C27 Fe1 175.1(5) . . ?
N4 C29 Fe1 177.9(5) . . ?
N14 C30 H30 123.8 . . ?
N14 C30 N17 112.4(12) . . ?
N17 C30 H30 123.8 . . ?
N13 C31 Fe2 176.3(13) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N15 C33 H33A 109.5 . . ?
N15 C33 H33B 109.5 . . ?
N15 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
N11 C36 H36 118.5 . . ?
O6 C36 H36 118.5 . . ?
O6 C36 N11 123.0(8) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C37 H37A 109.5 . . ?
N11 C37 H37B 109.5 . . ?
N11 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
N11 C36A H36A 119.9 . . ?
N11 C36A O6 120.2(12) . . ?
O6 C36A H36A 119.9 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N11 C37A H37D 109.5 . . ?
N11 C37A H37E 109.5 . . ?
N11 C37A H37F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N11 C38A H38D 109.5 . . ?
N11 C38A H38E 109.5 . . ?
N11 C38A H38F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N17 C40 H40A 109.5 . . ?
N17 C40 H40B 109.5 . . ?
N17 C40 H40C 109.5 . . ?
N16 C41 Fe2 173(2) . . ?
C43 C42 H42 123.8 . . ?
C43 C42 N14 112.3(12) . . ?
N14 C42 H42 123.8 . . ?
C42 C43 H43 126.8 . . ?
C42 C43 N17 106.3(16) . . ?
N17 C43 H43 126.8 . . ?
N19 C47 Fe2 175(2) . . ?
C26 N1 Ni1 153.6(4) . . ?
C27 N5 Dy1 164.7(4) . 5_586 ?
C6 N6 Fe1 127.5(4) . . ?
C23 N6 Fe1 127.6(4) . . ?
C23 N6 C6 104.6(5) . . ?
C10 N7 C32 125.9(5) . . ?
C23 N7 C10 107.5(5) . . ?
C23 N7 C32 126.6(6) . . ?
C8 N8 Ni1 118.5(4) . . ?
C16 N8 Ni1 124.6(4) . . ?
C16 N8 C8 116.6(5) . . ?
C2 N9 Ni1 120.1(4) . . ?
C12 N9 Ni1 124.0(4) . . ?
C12 N9 C2 115.6(5) . . ?
C9 N10 Ni1 156.1(5) . . ?
C36 N11 C37 117.9(8) . . ?
C36 N11 C38 120.5(8) . . ?
C38 N11 C37 121.6(9) . . ?
C36A N11 C37A 116.4(10) . . ?
C36A N11 C38A 129.6(11) . . ?
C38A N11 C37A 114.0(10) . . ?
C30 N14 Fe2 130.5(9) . . ?
C30 N14 C42 102.9(8) . . ?
C42 N14 Fe2 126.6(9) . . ?
C25 N15 C33 124.0(6) . . ?
C25 N15 C34 119.0(6) . . ?
C33 N15 C34 116.5(6) . . ?
C30 N17 C43 106.0(15) . . ?
C40 N17 C30 126.6(14) . . ?
C40 N17 C43 124.8(14) . . ?
Ni1 O1 Dy1 104.26(14) . . ?
C19 O1 Dy1 123.7(3) . . ?
C19 O1 Ni1 126.2(3) . . ?
Ni1 O2 Dy1 105.75(16) . . ?
C18 O2 Dy1 128.8(3) . . ?
C18 O2 Ni1 125.0(3) . . ?
C4 O3 Dy1 126.5(4) . . ?
C14 O3 Dy1 116.2(3) . . ?
C14 O3 C4 116.7(5) . . ?
C15 O4 Dy1 115.1(3) . . ?
C15 O4 C35 117.5(5) . . ?
C35 O4 Dy1 126.0(4) . . ?
C25 O5 Dy1 141.4(4) . . ?
C36 O6 Dy1 137.1(5) . . ?
C36A O6 Dy1 131.9(7) . . ?
C52 O7 Dy1 134.6(8) . . ?
C52 N21 C53 119.7(14) . . ?
C52 N21 C54 123.5(13) . . ?
C54 N21 C53 116.8(13) . . ?
O7 C52 N21 120.7(13) . . ?
O7 C52 H52 119.7 . . ?
N21 C52 H52 119.7 . . ?
N21 C53 H53A 109.5 . . ?
N21 C53 H53B 109.5 . . ?
N21 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N21 C54 H54A 109.5 . . ?
N21 C54 H54B 109.5 . . ?
N21 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Dy1 N5 2.456(4) 5_586 y
Dy1 O1 2.289(3) . y
Dy1 O2 2.258(4) . y
Dy1 O3 2.587(4) . y
Dy1 O4 2.550(4) . y
Dy1 O5 2.293(4) . y
Dy1 O6 2.312(4) . y
Dy1 O7 2.306(5) . y
Ni1 N1 2.105(5) . y
Ni1 N8 2.028(4) . y
Ni1 N9 2.049(5) . y
Ni1 N10 2.098(5) . y
Ni1 O1 2.044(4) . y
Ni1 O2 2.033(3) . y
Fe1 C21 1.957(6) . y
Fe1 C22 1.949(6) . y
Fe1 C26 1.944(6) . y
Fe1 C27 1.947(5) . y
Fe1 C29 1.925(6) . y
Fe1 N6 1.979(4) . y
Fe2 C9 1.942(7) . y
Fe2 C9 1.942(7) 2 y
Fe2 C31 1.965(13) 2 y
Fe2 C31 1.965(13) . y
Fe2 C41 1.898(13) 2 y
Fe2 C41 1.898(13) . y
Fe2 C47 1.880(14) 2 y
Fe2 C47 1.880(14) . y
Fe2 N14 2.026(11) 2 y
Fe2 N14 2.026(11) . y
C1 H1 0.9500 . ?
C1 C5 1.400(9) . ?
C1 C17 1.378(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.472(9) . ?
C2 N9 1.489(7) . ?
C3 H3 0.9500 . ?
C3 C11 1.366(9) . ?
C3 C13 1.405(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 O3 1.434(7) . ?
C5 H5 0.9500 . ?
C5 C15 1.363(9) . ?
C6 H6 0.9500 . ?
C6 C10 1.343(8) . ?
C6 N6 1.382(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.488(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N8 1.474(7) . ?
C9 N10 1.149(8) . ?
C10 H10 0.9500 . ?
C10 N7 1.358(8) . ?
C11 H11 0.9500 . ?
C11 C20 1.394(8) . ?
C12 H12 0.9500 . ?
C12 C20 1.464(8) . ?
C12 N9 1.271(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(8) . ?
C14 C18 1.433(7) . ?
C14 O3 1.382(7) . ?
C15 C19 1.412(8) . ?
C15 O4 1.391(7) . ?
C16 H16 0.9500 . ?
C16 C24 1.467(8) . ?
C16 N8 1.273(7) . ?
C17 H17 0.9500 . ?
C17 C24 1.408(8) . ?
C18 C20 1.402(8) . ?
C18 O2 1.302(6) . ?
C19 C24 1.411(7) . ?
C19 O1 1.313(6) . ?
C21 N3 1.142(7) . ?
C22 N2 1.154(7) . ?
C23 H23 0.9500 . ?
C23 N6 1.319(6) . ?
C23 N7 1.317(7) . ?
C25 H25 0.9500 . ?
C25 N15 1.280(7) . ?
C25 O5 1.243(7) . ?
C26 N1 1.159(7) . ?
C27 N5 1.157(7) . ?
C29 N4 1.168(7) . ?
C30 H30 0.9500 . ?
C30 N14 1.366(9) . ?
C30 N17 1.371(9) . ?
C31 N13 1.185(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 N7 1.468(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 N15 1.451(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N15 1.478(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 O4 1.443(7) . ?
C36 H36 0.9500 . ?
C36 N11 1.356(11) . ?
C36 O6 1.203(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N11 1.445(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N11 1.432(14) . ?
C36A H36A 0.9500 . ?
C36A N11 1.264(15) . ?
C36A O6 1.331(14) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A N11 1.572(17) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A N11 1.424(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 N17 1.368(14) . ?
C41 N16 1.133(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(10) . ?
C42 N14 1.367(9) . ?
C43 H43 0.9500 . ?
C43 N17 1.374(9) . ?
C47 N19 1.173(18) . ?
O7 C52 1.240(9) . ?
N21 C52 1.328(13) . ?
N21 C53 1.401(14) . ?
N21 C54 1.388(15) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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 -0.013 -0.986 -0.953 4715.4 1129.0 '16 DMF,48 water'