#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:09:08 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062612.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_7062612
loop_
_publ_author_name
'She, Yeye'
'Lu, Yanhua'
'Jia, Chaohong'
'Li, Yahong'
'Zhang, Yi-Quan'
'Yao, Jin-lei'
_publ_section_title
;
 Organolanthanide η1- and η5-pyrrolyl half-sandwich compounds:
 synthesis, structures, and magnetic properties
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15650
_journal_page_last               15657
_journal_paper_doi               10.1039/D3NJ02225K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C48 H54 Dy2 N12 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H70 Dy2 N12 O4'
_chemical_formula_weight         1300.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.8290(10)
_cell_angle_beta                 102.2810(10)
_cell_angle_gamma                95.0500(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5631(4)
_cell_length_b                   12.6486(4)
_cell_length_c                   19.3347(6)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.02
_cell_volume                     2731.30(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.02
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52314
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.173
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1239 before and 0.0709 after correction. The Ratio of minimum to maximum transmission is 0.7995. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12414
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+5.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11269
_reflns_number_total             12414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02225k2.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 7062611--7062613.cif.'
_cod_database_code               7062612
_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   0.681
_shelx_estimated_absorpt_t_min   0.621
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43A) \\sim Ueq, Uanis(C43B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C47A) = Uanis(C47B)
Uanis(C43A) = Uanis(C43B)
Uanis(C42A) = Uanis(C42B)
3. Others
 Sof(H41C)=Sof(H41D)=Sof(H48C)=Sof(H48D)=Sof(H44C)=Sof(H44D)=Sof(C42B)=
 Sof(H42A)=Sof(H42B)=Sof(H46C)=Sof(H46D)=Sof(C47B)=Sof(H47A)=Sof(H47B)=
 Sof(C43B)=Sof(H43A)=Sof(H43B)=1-FVAR(1)
 Sof(H41A)=Sof(H41B)=Sof(H48A)=Sof(H48B)=Sof(H44A)=Sof(H44B)=Sof(H46A)=
 Sof(H46B)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C42A)=Sof(H42C)=Sof(H42D)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C29(H29), C30(H30), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C36(H36A,H36B), C15(H15A,H15B), C53(H53A,H53B), C49(H49A,
 H49B), C55(H55A,H55B), C6(H6A,H6B), C54(H54A,H54B), C26(H26A,H26B), C41(H41C,
 H41D), C41(H41A,H41B), C50(H50A,H50B), C52(H52A,H52B), C45(H45A,H45B),
 C48(H48C,H48D), C48(H48A,H48B), C44(H44C,H44D), C44(H44A,H44B), C42B(H42A,
 H42B), C51(H51A,H51B), C46(H46C,H46D), C46(H46A,H46B), C47B(H47A,H47B),
 C43B(H43A,H43B), C47A(H47C,H47D), C43A(H43C,H43D), C42A(H42C,H42D)
4.c Aromatic/amide H refined with riding coordinates:
 C35(H35), N12(H12A), C22(H22), C38(H38), C19(H19), N3(H3), C1(H1), C3(H3A),
 C39(H39), C2(H2), C21(H21), C25(H25), C31(H31), C33(H33), C5(H5), C32(H32),
 C16(H16), C8(H8), C18(H18), C40(H40), C10(H10), C23(H23), C9(H9), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.68237(2) 0.27355(2) 0.78753(2) 0.01416(4) Uani 1 1 d . . . . .
Dy2 Dy 0.73837(2) 0.27969(2) 0.57849(2) 0.01226(4) Uani 1 1 d . . . . .
O2 O 0.71211(18) 0.35694(16) 0.46050(11) 0.0176(4) Uani 1 1 d . . . . .
N11 N 0.7128(2) 0.11150(18) 0.49703(13) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.7229(2) 0.4437(2) 0.86759(13) 0.0195(5) Uani 1 1 d . . . . .
N7 N 0.9364(2) 0.30793(19) 0.55673(14) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.7221(2) 0.39434(18) 0.70113(13) 0.0162(5) Uani 1 1 d . . . . .
O1 O 0.55940(19) 0.22444(17) 0.87597(12) 0.0225(4) Uani 1 1 d . . . . .
O4 O 0.6081(3) 0.0424(2) 0.06525(15) 0.0417(6) Uani 1 1 d . . . . .
C13 C 0.8312(3) 0.4908(2) 0.63922(16) 0.0211(6) Uani 1 1 d . . . . .
H13 H 0.900266 0.534157 0.628376 0.025 Uiso 1 1 calc R . . . .
C56 C 0.6158(3) 0.4165(2) 0.43112(16) 0.0197(6) Uani 1 1 d . . . . .
H56A H 0.647450 0.485551 0.418530 0.024 Uiso 1 1 calc R . . . .
H56B H 0.565650 0.430907 0.465857 0.024 Uiso 1 1 calc R . . . .
C36 C 0.7980(3) 0.0349(2) 0.48263(16) 0.0198(6) Uani 1 1 d . . . . .
H36A H 0.755645 -0.038370 0.472080 0.024 Uiso 1 1 calc R . . . .
H36B H 0.861890 0.037172 0.526090 0.024 Uiso 1 1 calc R . . . .
C15 C 0.9396(3) 0.4025(2) 0.74845(16) 0.0204(6) Uani 1 1 d . . . . .
H15A H 0.998921 0.373093 0.723937 0.024 Uiso 1 1 calc R . . . .
H15B H 0.978339 0.468180 0.780100 0.024 Uiso 1 1 calc R . . . .
C12 C 0.7089(3) 0.4976(2) 0.61051(16) 0.0202(6) Uani 1 1 d . . . . .
H12 H 0.675847 0.546363 0.575583 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6451(3) 0.4372(2) 0.64941(15) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.558176 0.438583 0.647430 0.021 Uiso 1 1 calc R . . . .
C35 C 0.6031(3) 0.0831(2) 0.46435(15) 0.0177(5) Uani 1 1 d . . . . .
H35 H 0.584014 0.017475 0.433569 0.021 Uiso 1 1 calc R . . . .
N12 N 0.9590(2) 0.1212(2) 0.43174(15) 0.0223(5) Uani 1 1 d . . . . .
H12A H 1.003798 0.148949 0.473432 0.027 Uiso 1 1 calc R . . . .
C22 C 1.1128(3) 0.3559(3) 0.52854(18) 0.0262(7) Uani 1 1 d . . . . .
H22 H 1.169881 0.391359 0.507465 0.031 Uiso 1 1 calc R . . . .
C53 C 0.7496(3) 0.3118(2) 0.39830(16) 0.0215(6) Uani 1 1 d . . . . .
H53A H 0.794707 0.250303 0.409221 0.026 Uiso 1 1 calc R . . . .
H53B H 0.800924 0.366080 0.381661 0.026 Uiso 1 1 calc R . . . .
C38 C 0.8124(3) 0.0308(3) 0.35006(17) 0.0247(6) Uani 1 1 d . . . . .
H38 H 0.740689 -0.012950 0.327228 0.030 Uiso 1 1 calc R . . . .
C7 C 0.8405(3) 0.4630(3) 0.99251(17) 0.0242(6) Uani 1 1 d . . . . .
N9 N 0.6555(2) 0.16357(18) 0.65579(12) 0.0154(5) Uani 1 1 d . . . . .
C19 C 0.9184(3) 0.1076(3) 0.96490(18) 0.0294(7) Uani 1 1 d . . . . .
H19 H 0.934209 0.064343 1.002497 0.035 Uiso 1 1 calc R . . . .
C29 C 0.5418(3) 0.0827(2) 0.72248(16) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.469178 0.050353 0.736235 0.025 Uiso 1 1 calc R . . . .
N1 N 0.5089(2) 0.3687(2) 0.76662(13) 0.0200(5) Uani 1 1 d . . . . .
C30 C 0.5441(3) 0.1501(2) 0.66982(15) 0.0174(5) Uani 1 1 d . . . . .
H30 H 0.471209 0.172500 0.639480 0.021 Uiso 1 1 calc R . . . .
N3 N 0.8926(2) 0.3762(2) 1.01494(15) 0.0265(6) Uani 1 1 d . . . . .
H3 H 0.928880 0.333992 0.989570 0.032 Uiso 1 1 calc R . . . .
C1 C 0.3967(3) 0.3606(3) 0.72613(17) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.360827 0.300836 0.692157 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4226(3) 0.5181(3) 0.79257(19) 0.0279(7) Uani 1 1 d . . . . .
H3A H 0.411157 0.586335 0.813856 0.033 Uiso 1 1 calc R . . . .
C39 C 0.8961(3) 0.0793(3) 0.31556(19) 0.0325(8) Uani 1 1 d . . . . .
H39 H 0.890973 0.073894 0.265609 0.039 Uiso 1 1 calc R . . . .
C49 C 0.4313(3) 0.1949(3) 0.8588(2) 0.0285(7) Uani 1 1 d . . . . .
H49A H 0.411539 0.123502 0.872792 0.034 Uiso 1 1 calc R . . . .
H49B H 0.398239 0.193442 0.807024 0.034 Uiso 1 1 calc R . . . .
C27 C 0.7247(3) 0.1031(2) 0.69990(15) 0.0173(5) Uani 1 1 d . . . . .
C14 C 0.8352(3) 0.4283(2) 0.69455(15) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.3403(3) 0.4508(3) 0.74049(19) 0.0288(7) Uani 1 1 d . . . . .
H2 H 0.261744 0.463407 0.718973 0.035 Uiso 1 1 calc R . . . .
N10 N 0.5311(2) 0.23951(18) 0.51994(12) 0.0151(4) Uani 1 1 d . . . . .
N8 N 0.8823(2) 0.17285(19) 0.64818(13) 0.0174(5) Uani 1 1 d . . . . .
C21 C 0.9927(3) 0.3708(2) 0.51882(18) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.955143 0.419197 0.489223 0.027 Uiso 1 1 calc R . . . .
N6 N 0.8159(2) 0.1944(2) 0.87777(13) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.9904(3) 0.1796(2) 0.63852(16) 0.0202(6) Uani 1 1 d . . . . .
H25 H 1.046579 0.136950 0.661808 0.024 Uiso 1 1 calc R . . . .
C31 C 0.4248(3) 0.2775(2) 0.51474(16) 0.0179(5) Uani 1 1 d . . . . .
H31 H 0.412232 0.341045 0.541475 0.021 Uiso 1 1 calc R . . . .
C33 C 0.3897(3) 0.1273(2) 0.43817(17) 0.0217(6) Uani 1 1 d . . . . .
H33 H 0.352478 0.068956 0.403404 0.026 Uiso 1 1 calc R . . . .
C55 C 0.5442(3) 0.3456(2) 0.36472(17) 0.0230(6) Uani 1 1 d . . . . .
H55A H 0.511883 0.389041 0.326801 0.028 Uiso 1 1 calc R . . . .
H55B H 0.477453 0.300836 0.375834 0.028 Uiso 1 1 calc R . . . .
C28 C 0.6580(3) 0.0528(2) 0.74189(16) 0.0203(6) Uani 1 1 d . . . . .
H28 H 0.682888 -0.004347 0.772216 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6352(3) 0.5018(2) 0.85708(16) 0.0219(6) Uani 1 1 d . . . . .
H5 H 0.644878 0.570855 0.883426 0.026 Uiso 1 1 calc R . . . .
C32 C 0.3354(3) 0.2117(2) 0.46507(17) 0.0210(6) Uani 1 1 d . . . . .
H32 H 0.253664 0.222196 0.452118 0.025 Uiso 1 1 calc R . . . .
C16 C 0.9752(3) 0.2855(2) 0.83619(16) 0.0221(6) Uani 1 1 d . . . . .
H16 H 1.057661 0.303506 0.838962 0.027 Uiso 1 1 calc R . . . .
N5 N 0.8969(2) 0.3237(2) 0.79051(13) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.7955(3) 0.5081(3) 1.04747(19) 0.0322(8) Uani 1 1 d . . . . .
H8 H 0.754639 0.570113 1.047292 0.039 Uiso 1 1 calc R . . . .
C6 C 0.8327(3) 0.4933(3) 0.91941(17) 0.0252(6) Uani 1 1 d . . . . .
H6A H 0.835669 0.572049 0.921629 0.030 Uiso 1 1 calc R . . . .
H6B H 0.902843 0.471730 0.902101 0.030 Uiso 1 1 calc R . . . .
C18 C 1.0021(3) 0.1633(3) 0.93580(18) 0.0294(7) Uani 1 1 d . . . . .
H18 H 1.086298 0.165119 0.949326 0.035 Uiso 1 1 calc R . . . .
C40 C 0.9848(3) 0.1348(3) 0.36724(19) 0.0292(7) Uani 1 1 d . . . . .
H40 H 1.053002 0.175996 0.359905 0.035 Uiso 1 1 calc R . . . .
C54 C 0.6359(3) 0.2761(3) 0.34201(17) 0.0263(7) Uani 1 1 d . . . . .
H54A H 0.610304 0.199153 0.341483 0.032 Uiso 1 1 calc R . . . .
H54B H 0.647047 0.288667 0.294028 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8493(3) 0.0927(2) 0.69229(16) 0.0195(6) Uani 1 1 d . . . . .
H26A H 0.904485 0.104171 0.739834 0.023 Uiso 1 1 calc R . . . .
H26B H 0.854503 0.020027 0.669536 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5254(3) 0.4666(2) 0.80785(16) 0.0211(6) Uani 1 1 d . . . . .
C37 C 0.8531(3) 0.0581(2) 0.42195(17) 0.0204(6) Uani 1 1 d . . . . .
C34 C 0.5095(2) 0.1462(2) 0.47264(15) 0.0160(5) Uani 1 1 d . . . . .
C10 C 0.8804(3) 0.3642(3) 1.08256(19) 0.0333(8) Uani 1 1 d . . . . .
H10 H 0.908118 0.309112 1.109555 0.040 Uiso 1 1 calc R . . . .
C23 C 1.1328(3) 0.2789(3) 0.57522(17) 0.0254(6) Uani 1 1 d . . . . .
H23 H 1.205735 0.250701 0.591874 0.030 Uiso 1 1 calc R . . . .
C41 C 0.7435(6) 0.7403(4) 0.8469(3) 0.075(2) Uani 1 1 d . . . . .
H41C H 0.662392 0.745179 0.855120 0.090 Uiso 0.576(8) 1 calc R . P A 2
H41D H 0.778598 0.683774 0.873686 0.090 Uiso 0.576(8) 1 calc R . P A 2
H41A H 0.658714 0.752715 0.833783 0.090 Uiso 0.424(8) 1 calc R . P A 1
H41B H 0.752651 0.694339 0.885824 0.090 Uiso 0.424(8) 1 calc R . P A 1
C9 C 0.8210(3) 0.4455(3) 1.10440(19) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.800676 0.457786 1.149403 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0228(2) 0.2518(2) 0.59246(16) 0.0196(6) Uani 1 1 d . . . . .
C50 C 0.3818(3) 0.2810(3) 0.9015(2) 0.0381(8) Uani 1 1 d . . . . .
H50A H 0.315520 0.249528 0.920668 0.046 Uiso 1 1 calc R . . . .
H50B H 0.352489 0.336193 0.871411 0.046 Uiso 1 1 calc R . . . .
C52 C 0.5873(3) 0.2636(3) 0.95114(17) 0.0287(7) Uani 1 1 d . . . . .
H52A H 0.665018 0.308550 0.964727 0.034 Uiso 1 1 calc R . . . .
H52B H 0.590493 0.203333 0.980167 0.034 Uiso 1 1 calc R . . . .
C45 C 0.7153(4) 0.0932(3) 0.1111(2) 0.0429(9) Uani 1 1 d . . . . .
H45A H 0.768986 0.124067 0.082818 0.051 Uiso 1 1 calc R . . . .
H45B H 0.756825 0.040886 0.139109 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8062(3) 0.1278(2) 0.92777(16) 0.0232(6) Uani 1 1 d . . . . .
H20 H 0.732705 0.098813 0.936413 0.028 Uiso 1 1 calc R . . . .
C48 C 0.5087(4) 0.0798(3) 0.0904(2) 0.0415(9) Uani 1 1 d . . . . .
H48C H 0.453583 0.018345 0.095815 0.050 Uiso 0.576(8) 1 calc R . P A 2
H48D H 0.464625 0.122797 0.055797 0.050 Uiso 0.576(8) 1 calc R . P A 2
H48A H 0.476919 0.028538 0.118999 0.050 Uiso 0.424(8) 1 calc R . P A 1
H48B H 0.444091 0.091376 0.050133 0.050 Uiso 0.424(8) 1 calc R . P A 1
C17 C 0.9372(3) 0.2160(2) 0.88257(16) 0.0215(6) Uani 1 1 d . . . . .
O3 O 0.8090(7) 0.8319(5) 0.8697(3) 0.142(3) Uani 1 1 d . . . . .
C44 C 0.8896(5) 0.8553(5) 0.8213(4) 0.0764(19) Uani 1 1 d . . . . .
H44C H 0.883617 0.928087 0.807221 0.092 Uiso 0.576(8) 1 calc R . P A 2
H44D H 0.973363 0.849270 0.844412 0.092 Uiso 0.576(8) 1 calc R . P A 2
H44A H 0.969496 0.832317 0.837537 0.092 Uiso 0.424(8) 1 calc R . P A 1
H44B H 0.896867 0.931602 0.813623 0.092 Uiso 0.424(8) 1 calc R . P A 1
C42B C 0.7376(13) 0.7150(13) 0.7767(9) 0.080(4) Uani 0.576(8) 1 d . U P A 2
H42A H 0.664056 0.736409 0.747602 0.096 Uiso 0.576(8) 1 calc R . P A 2
H42B H 0.739336 0.637210 0.764853 0.096 Uiso 0.576(8) 1 calc R . P A 2
C51 C 0.4873(4) 0.3291(3) 0.9621(2) 0.0365(8) Uani 1 1 d . . . . .
H51A H 0.508837 0.405613 0.958756 0.044 Uiso 1 1 calc R . . . .
H51B H 0.468528 0.322218 1.009207 0.044 Uiso 1 1 calc R . . . .
C46 C 0.6826(5) 0.1796(5) 0.1597(3) 0.0754(19) Uani 1 1 d . . . . .
H46C H 0.734182 0.185349 0.208172 0.090 Uiso 0.576(8) 1 calc R . P A 2
H46D H 0.690671 0.249525 0.141282 0.090 Uiso 0.576(8) 1 calc R . P A 2
H46A H 0.700013 0.162399 0.209411 0.090 Uiso 0.424(8) 1 calc R . P A 1
H46B H 0.728768 0.248765 0.158120 0.090 Uiso 0.424(8) 1 calc R . P A 1
C47B C 0.5564(7) 0.1468(6) 0.1608(4) 0.0411(15) Uani 0.576(8) 1 d . . P A 2
H47A H 0.512301 0.209876 0.165254 0.049 Uiso 0.576(8) 1 calc R . P A 2
H47B H 0.551130 0.104754 0.200724 0.049 Uiso 0.576(8) 1 calc R . P A 2
C43B C 0.8494(13) 0.7791(14) 0.7637(8) 0.081(3) Uani 0.576(8) 1 d . U P A 2
H43A H 0.911384 0.731341 0.759034 0.097 Uiso 0.576(8) 1 calc R . P A 2
H43B H 0.829117 0.813111 0.719441 0.097 Uiso 0.576(8) 1 calc R . P A 2
C47A C 0.5632(10) 0.1858(9) 0.1365(6) 0.0411(15) Uani 0.424(8) 1 d . . P A 1
H47C H 0.550386 0.246304 0.108056 0.049 Uiso 0.424(8) 1 calc R . P A 1
H47D H 0.525475 0.197141 0.177627 0.049 Uiso 0.424(8) 1 calc R . P A 1
C43A C 0.8005(19) 0.7697(19) 0.7442(12) 0.081(3) Uani 0.424(8) 1 d . U P A 1
H43C H 0.727556 0.799988 0.721819 0.097 Uiso 0.424(8) 1 calc R . P A 1
H43D H 0.846305 0.749082 0.708165 0.097 Uiso 0.424(8) 1 calc R . P A 1
C42A C 0.777(2) 0.6852(18) 0.7851(13) 0.080(4) Uani 0.424(8) 1 d . U P A 1
H42C H 0.849038 0.648719 0.799976 0.096 Uiso 0.424(8) 1 calc R . P A 1
H42D H 0.711471 0.631965 0.757514 0.096 Uiso 0.424(8) 1 calc R . P A 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
N2 Dy1 O1 81.17(8) . . ?
N2 Dy1 N9 150.49(8) . . ?
N2 Dy1 C29 153.26(9) . . ?
N2 Dy1 C30 148.89(8) . . ?
N2 Dy1 C27 158.76(9) . . ?
N2 Dy1 C28 160.17(9) . . ?
N2 Dy1 N5 78.86(8) . . ?
N4 Dy1 N2 81.40(8) . . ?
N4 Dy1 O1 147.90(7) . . ?
N4 Dy1 N9 69.13(7) . . ?
N4 Dy1 C29 112.89(8) . . ?
N4 Dy1 C30 84.01(8) . . ?
N4 Dy1 C27 89.85(8) . . ?
N4 Dy1 C28 116.81(8) . . ?
N4 Dy1 N5 64.64(8) . . ?
O1 Dy1 N9 123.64(7) . . ?
O1 Dy1 C29 75.18(8) . . ?
O1 Dy1 C30 97.55(8) . . ?
O1 Dy1 C27 114.77(8) . . ?
O1 Dy1 C28 85.77(8) . . ?
N9 Dy1 C29 48.68(8) . . ?
N9 Dy1 C30 29.16(8) . . ?
N9 Dy1 C27 29.23(7) . . ?
N9 Dy1 C28 48.65(8) . . ?
C29 Dy1 C28 29.11(9) . . ?
N1 Dy1 N2 70.83(9) . . ?
N1 Dy1 N4 76.28(8) . . ?
N1 Dy1 O1 72.61(8) . . ?
N1 Dy1 N9 99.60(8) . . ?
N1 Dy1 C29 90.10(9) . . ?
N1 Dy1 C30 79.09(9) . . ?
N1 Dy1 C27 125.90(9) . . ?
N1 Dy1 N6 143.71(8) . . ?
N1 Dy1 C28 119.20(9) . . ?
N1 Dy1 N5 133.39(8) . . ?
C30 Dy1 C29 29.14(9) . . ?
C30 Dy1 C27 47.26(8) . . ?
C30 Dy1 C28 47.76(9) . . ?
C27 Dy1 C29 47.72(9) . . ?
C27 Dy1 C28 29.01(8) . . ?
N6 Dy1 N2 88.93(8) . . ?
N6 Dy1 N4 131.50(8) . . ?
N6 Dy1 O1 74.77(8) . . ?
N6 Dy1 N9 111.57(8) . . ?
N6 Dy1 C29 96.61(9) . . ?
N6 Dy1 C30 120.96(9) . . ?
N6 Dy1 C27 82.43(8) . . ?
N6 Dy1 C28 73.20(9) . . ?
N6 Dy1 N5 66.87(8) . . ?
N5 Dy1 O1 136.70(8) . . ?
N5 Dy1 N9 89.66(8) . . ?
N5 Dy1 C29 127.32(9) . . ?
N5 Dy1 C30 118.81(8) . . ?
N5 Dy1 C27 79.90(8) . . ?
N5 Dy1 C28 101.14(9) . . ?
O2 Dy2 N4 122.77(7) . . ?
O2 Dy2 C13 84.55(8) . . ?
O2 Dy2 C12 74.36(8) . . ?
O2 Dy2 C11 96.76(7) . . ?
O2 Dy2 C14 113.39(7) . . ?
N11 Dy2 O2 80.92(7) . . ?
N11 Dy2 N4 152.68(7) . . ?
N11 Dy2 C13 157.79(8) . . ?
N11 Dy2 C12 153.04(8) . . ?
N11 Dy2 C11 150.74(8) . . ?
N11 Dy2 N9 83.44(8) . . ?
N11 Dy2 C14 158.43(8) . . ?
N11 Dy2 N8 78.26(8) . . ?
N7 Dy2 O2 74.57(7) . . ?
N7 Dy2 N11 86.45(8) . . ?
N7 Dy2 N4 111.49(8) . . ?
N7 Dy2 C13 73.50(9) . . ?
N7 Dy2 C12 97.03(9) . . ?
N7 Dy2 C11 121.29(8) . . ?
N7 Dy2 N9 131.38(8) . . ?
N7 Dy2 C14 82.34(9) . . ?
N7 Dy2 N8 66.88(8) . . ?
N4 Dy2 C13 48.57(8) . . ?
N4 Dy2 C12 48.55(8) . . ?
N4 Dy2 C11 29.39(7) . . ?
N4 Dy2 C14 29.28(8) . . ?
C13 Dy2 C12 29.04(9) . . ?
C11 Dy2 C13 47.80(9) . . ?
C11 Dy2 C12 29.00(9) . . ?
C11 Dy2 C14 47.45(9) . . ?
N9 Dy2 O2 148.63(7) . . ?
N9 Dy2 N4 69.24(7) . . ?
N9 Dy2 C13 116.92(8) . . ?
N9 Dy2 C12 112.70(8) . . ?
N9 Dy2 C11 83.97(8) . . ?
N9 Dy2 C14 90.22(8) . . ?
N9 Dy2 N8 64.50(8) . . ?
C14 Dy2 C13 28.84(8) . . ?
C14 Dy2 C12 47.52(8) . . ?
N10 Dy2 O2 73.25(7) . . ?
N10 Dy2 N11 71.26(8) . . ?
N10 Dy2 N7 143.17(8) . . ?
N10 Dy2 N4 100.80(8) . . ?
N10 Dy2 C13 120.19(8) . . ?
N10 Dy2 C12 91.15(8) . . ?
N10 Dy2 C11 80.11(8) . . ?
N10 Dy2 N9 76.02(8) . . ?
N10 Dy2 C14 127.13(8) . . ?
N10 Dy2 N8 132.21(8) . . ?
N8 Dy2 O2 136.91(7) . . ?
N8 Dy2 N4 89.76(7) . . ?
N8 Dy2 C13 101.72(9) . . ?
N8 Dy2 C12 127.69(8) . . ?
N8 Dy2 C11 119.15(8) . . ?
N8 Dy2 C14 80.40(8) . . ?
C56 O2 Dy2 125.56(16) . . ?
C53 O2 Dy2 125.31(16) . . ?
C53 O2 C56 103.5(2) . . ?
C36 N11 Dy2 132.05(18) . . ?
C35 N11 Dy2 112.67(18) . . ?
C35 N11 C36 115.1(2) . . ?
C5 N2 Dy1 112.7(2) . . ?
C5 N2 C6 116.1(3) . . ?
C6 N2 Dy1 130.89(19) . . ?
C21 N7 Dy2 136.7(2) . . ?
C21 N7 C24 105.5(2) . . ?
C24 N7 Dy2 117.70(19) . . ?
Dy1 N4 Dy2 110.10(8) . . ?
C11 N4 Dy1 130.78(19) . . ?
C11 N4 Dy2 76.50(15) . . ?
C14 N4 Dy1 123.00(18) . . ?
C14 N4 Dy2 77.02(16) . . ?
C14 N4 C11 106.1(2) . . ?
C49 O1 Dy1 125.21(19) . . ?
C52 O1 Dy1 125.51(19) . . ?
C52 O1 C49 104.3(2) . . ?
C45 O4 C48 109.0(3) . . ?
C12 C13 Dy2 75.58(16) . . ?
C14 C13 Dy2 72.27(16) . . ?
C14 C13 C12 106.3(3) . . ?
O2 C56 C55 105.4(2) . . ?
N11 C36 C37 113.2(2) . . ?
N5 C15 C14 108.6(2) . . ?
C13 C12 Dy2 75.38(16) . . ?
C11 C12 Dy2 71.65(16) . . ?
C11 C12 C13 106.5(3) . . ?
N4 C11 Dy2 74.11(15) . . ?
N4 C11 C12 110.3(3) . . ?
C12 C11 Dy2 79.35(17) . . ?
N11 C35 C34 122.6(3) . . ?
C40 N12 C37 110.0(3) . . ?
C21 C22 C23 106.7(3) . . ?
O2 C53 C54 105.7(2) . . ?
C37 C38 C39 107.9(3) . . ?
N3 C7 C8 107.2(3) . . ?
N3 C7 C6 122.9(3) . . ?
C8 C7 C6 129.8(3) . . ?
Dy2 N9 Dy1 109.22(8) . . ?
C30 N9 Dy1 76.01(15) . . ?
C30 N9 Dy2 131.34(19) . . ?
C30 N9 C27 106.0(2) . . ?
C27 N9 Dy1 76.63(15) . . ?
C27 N9 Dy2 122.49(18) . . ?
C18 C19 C20 106.5(3) . . ?
C30 C29 Dy1 72.51(16) . . ?
C30 C29 C28 106.3(3) . . ?
C28 C29 Dy1 75.70(16) . . ?
C1 N1 Dy1 141.6(2) . . ?
C1 N1 C4 105.5(3) . . ?
C4 N1 Dy1 112.91(19) . . ?
N9 C30 Dy1 74.83(15) . . ?
N9 C30 C29 110.8(3) . . ?
C29 C30 Dy1 78.34(17) . . ?
C7 N3 C10 110.1(3) . . ?
N1 C1 C2 111.6(3) . . ?
C2 C3 C4 107.0(3) . . ?
C40 C39 C38 107.2(3) . . ?
O1 C49 C50 105.1(3) . . ?
N9 C27 Dy1 74.13(15) . . ?
N9 C27 C28 110.5(3) . . ?
N9 C27 C26 119.0(2) . . ?
C28 C27 Dy1 78.02(17) . . ?
C28 C27 C26 130.3(3) . . ?
C26 C27 Dy1 119.08(19) . . ?
N4 C14 Dy2 73.70(15) . . ?
N4 C14 C13 110.8(3) . . ?
N4 C14 C15 118.7(2) . . ?
C13 C14 Dy2 78.89(17) . . ?
C13 C14 C15 130.3(3) . . ?
C15 C14 Dy2 118.44(19) . . ?
C3 C2 C1 105.8(3) . . ?
C31 N10 Dy2 142.3(2) . . ?
C31 N10 C34 105.5(2) . . ?
C34 N10 Dy2 112.21(17) . . ?
C25 N8 Dy2 118.0(2) . . ?
C25 N8 C26 117.4(2) . . ?
C26 N8 Dy2 124.14(18) . . ?
N7 C21 C22 111.5(3) . . ?
C20 N6 Dy1 137.3(2) . . ?
C20 N6 C17 105.3(2) . . ?
C17 N6 Dy1 117.37(19) . . ?
N8 C25 C24 118.7(3) . . ?
N10 C31 C32 111.4(3) . . ?
C34 C33 C32 106.0(3) . . ?
C56 C55 C54 103.6(2) . . ?
C29 C28 Dy1 75.19(16) . . ?
C27 C28 Dy1 72.97(16) . . ?
C27 C28 C29 106.4(3) . . ?
N2 C5 C4 122.8(3) . . ?
C33 C32 C31 106.5(3) . . ?
N5 C16 C17 119.6(3) . . ?
C15 N5 Dy1 123.87(18) . . ?
C16 N5 Dy1 118.1(2) . . ?
C16 N5 C15 117.7(3) . . ?
C7 C8 C9 107.6(3) . . ?
N2 C6 C7 113.4(3) . . ?
C19 C18 C17 106.2(3) . . ?
C39 C40 N12 108.0(3) . . ?
C53 C54 C55 104.2(2) . . ?
N8 C26 C27 108.5(2) . . ?
N1 C4 C3 110.1(3) . . ?
N1 C4 C5 120.6(3) . . ?
C3 C4 C5 129.3(3) . . ?
N12 C37 C36 122.1(3) . . ?
C38 C37 C36 130.8(3) . . ?
C38 C37 N12 106.9(3) . . ?
N10 C34 C35 121.2(2) . . ?
N10 C34 C33 110.6(2) . . ?
C33 C34 C35 128.2(3) . . ?
C9 C10 N3 107.8(3) . . ?
C22 C23 C24 105.7(3) . . ?
O3 C41 C42B 109.7(8) . . ?
O3 C41 C42A 111.6(10) . . ?
C10 C9 C8 107.3(3) . . ?
N7 C24 C25 118.6(3) . . ?
N7 C24 C23 110.6(3) . . ?
C23 C24 C25 130.8(3) . . ?
C49 C50 C51 104.7(3) . . ?
O1 C52 C51 105.4(3) . . ?
O4 C45 C46 107.3(4) . . ?
N6 C20 C19 111.4(3) . . ?
O4 C48 C47B 107.9(4) . . ?
O4 C48 C47A 103.0(5) . . ?
N6 C17 C16 118.0(3) . . ?
N6 C17 C18 110.6(3) . . ?
C18 C17 C16 131.3(3) . . ?
C41 O3 C44 110.6(6) . . ?
O3 C44 C43A 95.6(7) . . ?
C43B C44 O3 103.8(7) . . ?
C41 C42B C43B 104.1(11) . . ?
C52 C51 C50 104.0(3) . . ?
C47B C46 C45 105.0(5) . . ?
C47A C46 C45 107.1(6) . . ?
C46 C47B C48 103.6(5) . . ?
C44 C43B C42B 106.9(12) . . ?
C46 C47A C48 107.5(8) . . ?
C42A C43A C44 93.2(15) . . ?
C43A C42A C41 103.6(17) . . ?
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 N2 2.467(2) . ?
Dy1 N4 2.461(2) . ?
Dy1 O1 2.535(2) . ?
Dy1 N9 2.718(2) . ?
Dy1 C29 2.806(3) . ?
Dy1 N1 2.411(2) . ?
Dy1 C30 2.733(3) . ?
Dy1 C27 2.749(3) . ?
Dy1 N6 2.432(2) . ?
Dy1 C28 2.812(3) . ?
Dy1 N5 2.493(2) . ?
Dy2 O2 2.542(2) . ?
Dy2 N11 2.471(2) . ?
Dy2 N7 2.418(2) . ?
Dy2 N4 2.702(2) . ?
Dy2 C13 2.826(3) . ?
Dy2 C12 2.829(3) . ?
Dy2 C11 2.732(3) . ?
Dy2 N9 2.473(2) . ?
Dy2 C14 2.743(3) . ?
Dy2 N10 2.408(2) . ?
Dy2 N8 2.495(2) . ?
O2 C56 1.448(3) . ?
O2 C53 1.444(3) . ?
N11 C36 1.489(3) . ?
N11 C35 1.292(4) . ?
N2 C5 1.298(4) . ?
N2 C6 1.483(4) . ?
N7 C21 1.351(4) . ?
N7 C24 1.382(4) . ?
N4 C11 1.379(4) . ?
N4 C14 1.377(4) . ?
O1 C49 1.454(4) . ?
O1 C52 1.445(4) . ?
O4 C45 1.419(5) . ?
O4 C48 1.437(5) . ?
C13 C12 1.418(4) . ?
C13 C14 1.389(4) . ?
C56 C55 1.524(4) . ?
C36 C37 1.491(4) . ?
C15 C14 1.501(4) . ?
C15 N5 1.465(4) . ?
C12 C11 1.395(4) . ?
C35 C34 1.426(4) . ?
N12 C40 1.367(4) . ?
N12 C37 1.368(4) . ?
C22 C21 1.393(4) . ?
C22 C23 1.395(5) . ?
C53 C54 1.518(5) . ?
C38 C39 1.418(5) . ?
C38 C37 1.367(4) . ?
C7 N3 1.364(4) . ?
C7 C8 1.375(4) . ?
C7 C6 1.488(5) . ?
N9 C30 1.372(4) . ?
N9 C27 1.380(4) . ?
C19 C18 1.394(5) . ?
C19 C20 1.401(4) . ?
C29 C30 1.395(4) . ?
C29 C28 1.412(4) . ?
N1 C1 1.354(4) . ?
N1 C4 1.378(4) . ?
N3 C10 1.367(4) . ?
C1 C2 1.396(5) . ?
C3 C2 1.385(5) . ?
C3 C4 1.397(4) . ?
C39 C40 1.356(5) . ?
C49 C50 1.525(5) . ?
C27 C28 1.394(4) . ?
C27 C26 1.495(4) . ?
N10 C31 1.346(4) . ?
N10 C34 1.387(3) . ?
N8 C25 1.299(4) . ?
N8 C26 1.465(4) . ?
N6 C20 1.360(4) . ?
N6 C17 1.387(4) . ?
C25 C24 1.420(4) . ?
C31 C32 1.396(4) . ?
C33 C32 1.395(4) . ?
C33 C34 1.392(4) . ?
C55 C54 1.541(4) . ?
C5 C4 1.420(4) . ?
C16 N5 1.287(4) . ?
C16 C17 1.424(5) . ?
C8 C9 1.416(6) . ?
C18 C17 1.402(4) . ?
C10 C9 1.366(6) . ?
C23 C24 1.405(4) . ?
C41 O3 1.307(7) . ?
C41 C42B 1.350(18) . ?
C41 C42A 1.46(3) . ?
C50 C51 1.533(6) . ?
C52 C51 1.519(5) . ?
C45 C46 1.496(6) . ?
C48 C47B 1.497(8) . ?
C48 C47A 1.536(11) . ?
O3 C44 1.486(9) . ?
C44 C43B 1.367(16) . ?
C44 C43A 1.81(2) . ?
C42B C43B 1.54(2) . ?
C46 C47B 1.488(9) . ?
C46 C47A 1.370(13) . ?
C43A C42A 1.43(3) . ?
