#------------------------------------------------------------------------------
#$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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0600P)²+73.3072P] where P=(Fo²+2Fc²)/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 > 2σ(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 4715Å³ 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
_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_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'
