#------------------------------------------------------------------------------
#$Date: 2017-04-25 04:05:41 +0200 (mar 25 de abr de 2017) $
#$Revision: 195740 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/27/7042771.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_7042771
loop_
_publ_author_name
'Liu, Mei-Jiao'
'Hu, kong-Qiu'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Metallocyclic Ni4Ln2M2 single-molecule magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00948H
_journal_year                    2017
_chemical_formula_moiety
'C96 H96 Co2 Dy2 N20 Ni4 O18, 2(C3 H7 N O), 8(O), 2(C2 H3 N), 4(C2 N)'
_chemical_formula_sum            'C114 H148 Co2 Dy2 N28 Ni4 O28'
_chemical_formula_weight         3036.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.883(3)
_cell_length_b                   22.825(5)
_cell_length_c                   18.842(4)
_cell_measurement_reflns_used    27953
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.0655
_cell_volume                     7040(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.462
_diffrn_reflns_theta_min         1.705
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.753
_refine_diff_density_min         -3.355
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         23188
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0802P)²+17.7491P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19955
_reflns_number_total             23188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00948h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042771
_shelxl_version_number           2013-2
_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.
;
_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. Restrained distances
 C55-C54 = C55-C54A
 1.5 with sigma of 0.01
 C54-N13 = C54A-N13A
 1.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C52A)=Sof(N12A)=1-FVAR(1)
 Sof(C52)=Sof(N12)=FVAR(1)
 Sof(C54A)=Sof(N13A)=1-FVAR(2)
 Sof(C54)=Sof(N13)=FVAR(2)
 Fixed Sof: N14(0.5) C56(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) N15(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
5.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C57(H57A,H57B,H57C)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C51(H51)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C58(H58A,H58B,H58C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Dy1 Dy 0.99444(2) 0.49712(2) 0.28637(2) 0.02399(6) Uani 1 1 d . . .
Ni1 Ni 0.78561(4) 0.54030(3) 0.24019(3) 0.02904(12) Uani 1 1 d . . .
Ni2 Ni 1.20543(3) 0.45916(2) 0.33012(3) 0.02696(12) Uani 1 1 d . . .
Co1 Co 0.71230(4) 0.65606(2) 0.43864(3) 0.02694(12) Uani 1 1 d . . .
C1 C 0.7464(3) 0.60424(19) 0.3737(2) 0.0293(8) Uani 1 1 d . . .
C2 C 0.8194(3) 0.68867(18) 0.4629(2) 0.0289(8) Uani 1 1 d . . .
C3 C 0.7476(3) 0.60396(19) 0.5184(2) 0.0282(8) Uani 1 1 d . . .
C4 C 0.6051(3) 0.6236(2) 0.4115(3) 0.0373(10) Uani 1 1 d . . .
C5 C 0.6792(3) 0.7094(2) 0.5038(3) 0.0340(9) Uani 1 1 d . . .
C6 C 0.6807(3) 0.7119(2) 0.3618(3) 0.0351(9) Uani 1 1 d . . .
C7 C 1.1538(3) 0.58380(19) 0.3439(2) 0.0289(8) Uani 1 1 d . . .
C8 C 1.0796(3) 0.39154(18) 0.2158(3) 0.0291(8) Uani 1 1 d . . .
C9 C 1.0016(3) 0.38931(19) 0.1670(3) 0.0293(8) Uani 1 1 d . . .
C10 C 0.9796(3) 0.3446(2) 0.1162(3) 0.0360(10) Uani 1 1 d . . .
H10 H 0.9265 0.3441 0.0843 0.043 Uiso 1 1 calc R . .
C11 C 0.9123(3) 0.60293(18) 0.1775(2) 0.0299(9) Uani 1 1 d . . .
C12 C 1.0914(3) 0.62547(19) 0.3422(3) 0.0304(9) Uani 1 1 d . . .
C13 C 1.0147(3) 0.6488(2) 0.1234(3) 0.0371(10) Uani 1 1 d . . .
H13 H 1.0672 0.6480 0.1133 0.044 Uiso 1 1 calc R . .
C14 C 0.9612(4) 0.6952(2) 0.0987(3) 0.0430(12) Uani 1 1 d . . .
H14 H 0.9777 0.7268 0.0728 0.052 Uiso 1 1 calc R . .
C15 C 0.8851(4) 0.6953(2) 0.1117(3) 0.0423(12) Uani 1 1 d . . .
H15 H 0.8491 0.7269 0.0940 0.051 Uiso 1 1 calc R . .
C16 C 0.8584(3) 0.6494(2) 0.1509(3) 0.0354(10) Uani 1 1 d . . .
C17 C 0.7730(3) 0.6507(2) 0.1541(3) 0.0398(11) Uani 1 1 d . . .
H17 H 0.7423 0.6841 0.1338 0.048 Uiso 1 1 calc R . .
C18 C 0.8911(3) 0.3719(2) 0.3053(3) 0.0318(9) Uani 1 1 d . . .
C19 C 0.8717(3) 0.3126(2) 0.3077(3) 0.0399(11) Uani 1 1 d . . .
H19 H 0.9136 0.2844 0.3240 0.048 Uiso 1 1 calc R . .
C20 C 0.8308(3) 0.4147(2) 0.2803(2) 0.0305(8) Uani 1 1 d . . .
C21 C 1.0300(4) 0.3582(2) 0.3747(4) 0.0475(13) Uani 1 1 d . . .
H21A H 1.0057 0.3203 0.3818 0.071 Uiso 1 1 calc R . .
H21B H 1.0484 0.3780 0.4220 0.071 Uiso 1 1 calc R . .
H21C H 1.0767 0.3519 0.3533 0.071 Uiso 1 1 calc R . .
C22 C 0.9561(4) 0.6352(3) 0.3600(4) 0.0494(14) Uani 1 1 d . . .
H22A H 0.9797 0.6737 0.3756 0.074 Uiso 1 1 calc R . .
H22B H 0.9421 0.6154 0.4015 0.074 Uiso 1 1 calc R . .
H22C H 0.9067 0.6401 0.3204 0.074 Uiso 1 1 calc R . .
C23 C 0.9901(3) 0.6039(2) 0.1628(2) 0.0310(9) Uani 1 1 d . . .
C24 C 0.6476(3) 0.6227(3) 0.1749(4) 0.0480(13) Uani 1 1 d . . .
H24A H 0.6305 0.6565 0.1416 0.058 Uiso 1 1 calc R . .
H24B H 0.6396 0.6337 0.2235 0.058 Uiso 1 1 calc R . .
C25 C 0.5929(3) 0.5701(3) 0.1455(3) 0.0527(15) Uani 1 1 d . . .
C26 C 0.6020(3) 0.5215(3) 0.2046(3) 0.0464(12) Uani 1 1 d . . .
H26A H 0.5928 0.5391 0.2499 0.056 Uiso 1 1 calc R . .
H26B H 0.5589 0.4917 0.1874 0.056 Uiso 1 1 calc R . .
C27 C 0.6102(5) 0.5449(4) 0.0748(4) 0.067(2) Uani 1 1 d . . .
H27A H 0.6673 0.5322 0.0846 0.100 Uiso 1 1 calc R . .
H27B H 0.6001 0.5752 0.0367 0.100 Uiso 1 1 calc R . .
H27C H 0.5743 0.5114 0.0581 0.100 Uiso 1 1 calc R . .
C28 C 0.6801(3) 0.4359(2) 0.2316(3) 0.0365(10) Uani 1 1 d . . .
H28 H 0.6274 0.4185 0.2206 0.044 Uiso 1 1 calc R . .
C29 C 0.7481(3) 0.3965(2) 0.2567(3) 0.0349(9) Uani 1 1 d . . .
C30 C 0.7289(4) 0.3362(2) 0.2605(3) 0.0448(12) Uani 1 1 d . . .
H30 H 0.6736 0.3238 0.2455 0.054 Uiso 1 1 calc R . .
C31 C 0.7899(4) 0.2950(2) 0.2860(3) 0.0467(13) Uani 1 1 d . . .
H31 H 0.7760 0.2549 0.2887 0.056 Uiso 1 1 calc R . .
C32 C 0.8791(4) 0.4436(3) 0.1153(3) 0.0562(17) Uani 1 1 d . . .
H32A H 0.8945 0.4449 0.0684 0.084 Uiso 1 1 calc GR . .
H32B H 0.8521 0.4803 0.1225 0.084 Uiso 1 1 calc GR . .
H32C H 0.8416 0.4107 0.1150 0.084 Uiso 1 1 calc GR . .
C33 C 1.0354(3) 0.3005(2) 0.1119(3) 0.0372(10) Uani 1 1 d . . .
H33 H 1.0204 0.2697 0.0774 0.045 Uiso 1 1 calc R . .
C34 C 1.1129(3) 0.3023(2) 0.1585(3) 0.0389(11) Uani 1 1 d . . .
H34 H 1.1510 0.2723 0.1555 0.047 Uiso 1 1 calc R . .
C35 C 1.1365(3) 0.34786(19) 0.2104(3) 0.0326(9) Uani 1 1 d . . .
C36 C 1.2222(3) 0.3492(2) 0.2501(3) 0.0373(10) Uani 1 1 d . . .
H36 H 1.2544 0.3164 0.2436 0.045 Uiso 1 1 calc R . .
C37 C 1.3042(3) 0.5670(2) 0.3573(3) 0.0374(10) Uani 1 1 d . . .
H37 H 1.3557 0.5860 0.3660 0.045 Uiso 1 1 calc R . .
C38 C 1.2335(3) 0.6048(2) 0.3508(3) 0.0352(10) Uani 1 1 d . . .
C39 C 1.2481(4) 0.6660(2) 0.3552(3) 0.0451(13) Uani 1 1 d . . .
H39 H 1.3020 0.6802 0.3598 0.054 Uiso 1 1 calc R . .
C40 C 1.1059(4) 0.6850(2) 0.3458(3) 0.0415(12) Uani 1 1 d . . .
H40 H 1.0623 0.7118 0.3434 0.050 Uiso 1 1 calc R . .
C41 C 1.1102(4) 0.5470(3) 0.1632(4) 0.0493(14) Uani 1 1 d . . .
H41A H 1.0955 0.5476 0.1095 0.074 Uiso 1 1 calc GR . .
H41B H 1.1351 0.5092 0.1804 0.074 Uiso 1 1 calc GR . .
H41C H 1.1491 0.5785 0.1816 0.074 Uiso 1 1 calc GR . .
C42 C 0.5031(4) 0.5913(4) 0.1300(5) 0.075(2) Uani 1 1 d . . .
H42A H 0.4664 0.5586 0.1110 0.112 Uiso 1 1 calc R . .
H42B H 0.4945 0.6229 0.0938 0.112 Uiso 1 1 calc R . .
H42C H 0.4917 0.6057 0.1755 0.112 Uiso 1 1 calc R . .
C43 C 1.3477(3) 0.3811(2) 0.3224(3) 0.0412(11) Uani 1 1 d . . .
H43A H 1.3659 0.3482 0.2961 0.049 Uiso 1 1 calc R . .
H43B H 1.3583 0.3702 0.3748 0.049 Uiso 1 1 calc R . .
C44 C 1.3869(3) 0.4832(3) 0.3692(4) 0.0462(13) Uani 1 1 d . . .
H44A H 1.3981 0.4658 0.4189 0.055 Uiso 1 1 calc R . .
H44B H 1.4280 0.5142 0.3700 0.055 Uiso 1 1 calc R . .
C45 C 1.3977(3) 0.4356(3) 0.3151(4) 0.0438(12) Uani 1 1 d . . .
C46 C 1.3770(4) 0.4592(3) 0.2370(4) 0.0631(19) Uani 1 1 d . . .
H46A H 1.3195 0.4710 0.2230 0.095 Uiso 1 1 calc R . .
H46B H 1.3867 0.4285 0.2036 0.095 Uiso 1 1 calc R . .
H46C H 1.4116 0.4931 0.2341 0.095 Uiso 1 1 calc R . .
C47 C 1.4883(4) 0.4174(3) 0.3365(5) 0.064(2) Uani 1 1 d . . .
H47A H 1.4980 0.3872 0.3026 0.095 Uiso 1 1 calc R . .
H47B H 1.5018 0.4018 0.3865 0.095 Uiso 1 1 calc R . .
H47C H 1.5226 0.4516 0.3340 0.095 Uiso 1 1 calc R . .
C48 C 1.1855(4) 0.7053(2) 0.3529(4) 0.0501(14) Uani 1 1 d . . .
H48 H 1.1965 0.7462 0.3563 0.060 Uiso 1 1 calc R . .
C49 C 0.7743(6) 0.1373(4) -0.0372(4) 0.075(2) Uani 1 1 d . . .
H49A H 0.8319 0.1492 -0.0236 0.113 Uiso 1 1 calc R . .
H49B H 0.7470 0.1511 -0.0001 0.113 Uiso 1 1 calc R . .
H49C H 0.7476 0.1544 -0.0848 0.113 Uiso 1 1 calc R . .
C50 C 0.6887(5) 0.0490(5) -0.0612(5) 0.082(3) Uani 1 1 d . . .
H50A H 0.6947 0.0063 -0.0621 0.123 Uiso 1 1 calc R . .
H50B H 0.6589 0.0627 -0.1097 0.123 Uiso 1 1 calc R . .
H50C H 0.6585 0.0597 -0.0249 0.123 Uiso 1 1 calc R . .
C51 C 0.8345(4) 0.0417(3) -0.0305(4) 0.0504(14) Uani 1 1 d . . .
H51 H 0.8277 0.0004 -0.0336 0.060 Uiso 1 1 calc R . .
N1 N 0.7681(3) 0.57465(18) 0.3326(2) 0.0331(8) Uani 1 1 d . . .
N2 N 0.8856(3) 0.70572(17) 0.4778(2) 0.0333(8) Uani 1 1 d . . .
N3 N 0.7725(2) 0.57521(17) 0.5693(2) 0.0322(8) Uani 1 1 d . . .
N4 N 0.5390(3) 0.6059(2) 0.3925(4) 0.0600(15) Uani 1 1 d . . .
N5 N 0.6597(3) 0.7416(2) 0.5437(3) 0.0493(12) Uani 1 1 d . . .
N6 N 0.6607(3) 0.7457(2) 0.3150(3) 0.0517(12) Uani 1 1 d . . .
N7 N 1.2591(2) 0.38978(17) 0.2932(2) 0.0326(8) Uani 1 1 d . . .
N8 N 1.3050(3) 0.51027(18) 0.3526(3) 0.0343(8) Uani 1 1 d . . .
N9 N 0.6822(3) 0.4917(2) 0.2224(3) 0.0376(9) Uani 1 1 d . . .
N10 N 0.7349(3) 0.61114(19) 0.1817(2) 0.0370(9) Uani 1 1 d . . .
N11 N 0.7693(3) 0.0762(3) -0.0419(3) 0.0657(18) Uani 1 1 d . . .
O1 O 1.09591(19) 0.43563(13) 0.26424(18) 0.0295(6) Uani 1 1 d . . .
O2 O 1.1321(2) 0.52717(13) 0.33744(18) 0.0295(6) Uani 1 1 d . . .
O3 O 1.0145(2) 0.60053(14) 0.33450(19) 0.0334(7) Uani 1 1 d . . .
O4 O 0.9509(2) 0.43587(14) 0.17357(18) 0.0333(7) Uani 1 1 d . . .
O5 O 0.8934(2) 0.55825(13) 0.21681(17) 0.0296(6) Uani 1 1 d . . .
O6 O 0.85528(19) 0.46991(13) 0.27907(18) 0.0297(6) Uani 1 1 d . . .
O7 O 0.9699(2) 0.39395(14) 0.3260(2) 0.0340(7) Uani 1 1 d . . .
O8 O 1.0377(2) 0.55533(14) 0.18960(19) 0.0332(7) Uani 1 1 d . . .
O9 O 0.9078(3) 0.0639(2) -0.0151(2) 0.0500(10) Uani 1 1 d . . .
O1W O 0.9977(3) 0.49656(16) 0.4098(2) 0.0417(9) Uani 1 1 d . . .
O2W O 0.5806(4) 0.3275(3) -0.2783(4) 0.093(2) Uani 1 1 d . . .
O3W O 0.5032(3) 0.7573(3) 0.0794(3) 0.0787(16) Uani 1 1 d . . .
O4W O 0.5022(3) 0.2351(3) -0.2250(3) 0.0812(17) Uani 1 1 d . . .
O5W O 0.4300(4) 0.8481(3) -0.0133(4) 0.098(2) Uani 1 1 d . . .
N14 N 1.1757(9) 0.6942(8) 0.0357(8) 0.090(5) Uani 0.5 1 d . . P
C56 C 1.2392(9) 0.7040(7) 0.0436(10) 0.072(4) Uani 0.5 1 d . . P
C57 C 1.3179(10) 0.7196(9) 0.0518(13) 0.096(7) Uani 0.5 1 d . . P
H57A H 1.3529 0.6850 0.0651 0.144 Uiso 0.5 1 calc R . P
H57B H 1.3329 0.7491 0.0904 0.144 Uiso 0.5 1 calc R . P
H57C H 1.3252 0.7358 0.0056 0.144 Uiso 0.5 1 calc R . P
C58 C 1.2889(16) 0.5493(16) 0.0502(14) 0.153(14) Uani 0.5 1 d . . P
H58A H 1.3267 0.5160 0.0600 0.230 Uiso 0.5 1 calc GR . P
H58B H 1.3015 0.5738 0.0117 0.230 Uiso 0.5 1 calc GR . P
H58C H 1.2327 0.5348 0.0342 0.230 Uiso 0.5 1 calc GR . P
C59 C 1.2982(8) 0.5864(9) 0.1215(12) 0.083(5) Uani 0.5 1 d . . P
N15 N 1.3012(8) 0.6110(8) 0.1693(7) 0.081(5) Uani 0.5 1 d . . P
C55 C 0.4814(8) 0.7180(6) -0.0964(7) 0.122(4) Uani 1 1 d D . .
C54 C 0.5008(14) 0.6558(7) -0.1062(15) 0.114(11) Uani 0.484(19) 1 d D . P
C54A C 0.443(3) 0.6620(12) -0.0806(12) 0.19(3) Uani 0.516(19) 1 d D . P
N13 N 0.5059(18) 0.6062(7) -0.1082(15) 0.140(12) Uani 0.484(19) 1 d D . P
N13A N 0.4020(18) 0.6255(13) -0.0664(16) 0.191(14) Uani 0.516(19) 1 d D U P
C53 C 1.2500(8) 0.3552(5) 0.0538(5) 0.097(3) Uani 1 1 d . . .
C52 C 1.184(3) 0.4034(11) 0.0390(15) 0.077(9) Uani 0.38(4) 1 d . . P
C52A C 1.231(2) 0.4213(13) 0.0467(12) 0.099(10) Uani 0.62(4) 1 d . . P
N12 N 1.1443(19) 0.4422(11) 0.0303(16) 0.092(10) Uani 0.38(4) 1 d . . P
N12A N 1.214(4) 0.4686(18) 0.0427(18) 0.22(3) Uani 0.62(4) 1 d . . P
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'
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'
Co Co 0.3494 0.9721 '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'
Dy Dy -0.1892 4.4098 '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
O1 Dy1 O2 63.86(11) . .
O1 Dy1 O3 126.06(11) . .
O1 Dy1 O4 65.59(11) . .
O1 Dy1 O5 136.53(11) . .
O1 Dy1 O6 125.86(11) . .
O1 Dy1 O7 70.94(11) . .
O1 Dy1 O8 80.27(11) . .
O2 Dy1 O3 63.56(11) . .
O2 Dy1 O4 123.89(11) . .
O2 Dy1 O6 159.95(11) . .
O2 Dy1 O7 111.17(11) . .
O2 Dy1 O8 73.29(12) . .
O3 Dy1 O7 141.33(12) . .
O4 Dy1 O3 144.60(11) . .
O4 Dy1 O7 72.29(12) . .
O4 Dy1 O8 75.82(12) . .
O5 Dy1 O2 123.93(11) . .
O5 Dy1 O3 70.03(11) . .
O5 Dy1 O4 80.51(11) . .
O5 Dy1 O6 63.49(11) . .
O5 Dy1 O7 124.72(11) . .
O5 Dy1 O8 65.07(11) . .
O6 Dy1 O3 107.81(11) . .
O6 Dy1 O4 74.15(12) . .
O6 Dy1 O7 63.16(10) . .
O6 Dy1 O8 123.44(11) . .
O8 Dy1 O3 74.22(11) . .
O8 Dy1 O7 143.60(11) . .
O1W Dy1 O1 109.81(14) . .
O1W Dy1 O2 79.34(14) . .
O1W Dy1 O3 71.06(12) . .
O1W Dy1 O4 141.42(12) . .
O1W Dy1 O5 113.66(13) . .
O1W Dy1 O6 80.70(14) . .
O1W Dy1 O7 70.37(12) . .
O1W Dy1 O8 142.69(12) . .
N1 Ni1 N9 93.05(18) . .
N1 Ni1 N10 91.58(17) . .
N1 Ni1 O5 116.42(16) . .
N1 Ni1 O6 101.16(15) . .
N10 Ni1 N9 96.57(19) . .
O5 Ni1 N9 149.61(16) . .
O5 Ni1 N10 90.18(16) . .
O5 Ni1 O6 76.37(13) . .
O6 Ni1 N9 91.51(16) . .
O6 Ni1 N10 164.54(16) . .
N3 Ni2 N7 91.35(17) 3_766 .
N3 Ni2 N8 94.35(18) 3_766 .
N3 Ni2 O1 113.97(15) 3_766 .
N3 Ni2 O2 102.29(15) 3_766 .
N7 Ni2 O1 90.02(15) . .
N8 Ni2 N7 95.98(17) . .
N8 Ni2 O1 150.93(16) . .
N8 Ni2 O2 91.99(16) . .
O2 Ni2 N7 163.63(16) . .
O2 Ni2 O1 76.27(13) . .
C1 Co1 C2 88.76(19) . .
C1 Co1 C3 91.93(19) . .
C1 Co1 C4 90.1(2) . .
C1 Co1 C5 179.0(2) . .
C1 Co1 C6 90.0(2) . .
C2 Co1 C4 178.4(2) . .
C2 Co1 C5 90.4(2) . .
C2 Co1 C6 89.6(2) . .
C3 Co1 C2 87.65(19) . .
C3 Co1 C4 93.6(2) . .
C3 Co1 C5 88.6(2) . .
C3 Co1 C6 176.6(2) . .
C4 Co1 C5 90.7(2) . .
C6 Co1 C4 89.2(2) . .
C6 Co1 C5 89.4(2) . .
N1 C1 Co1 177.1(4) . .
N2 C2 Co1 176.7(4) . .
N3 C3 Co1 175.4(4) . .
N4 C4 Co1 176.7(6) . .
N5 C5 Co1 179.5(6) . .
N6 C6 Co1 179.3(5) . .
C38 C7 C12 117.6(4) . .
O2 C7 C12 117.5(4) . .
O2 C7 C38 124.9(4) . .
C35 C8 C9 118.2(4) . .
O1 C8 C9 118.3(4) . .
O1 C8 C35 123.5(4) . .
C10 C9 C8 121.7(4) . .
C10 C9 O4 124.0(4) . .
O4 C9 C8 114.3(4) . .
C9 C10 C33 120.2(5) . .
C16 C11 C23 118.1(4) . .
O5 C11 C16 123.3(4) . .
O5 C11 C23 118.6(4) . .
C40 C12 C7 122.6(5) . .
C40 C12 O3 123.9(4) . .
O3 C12 C7 113.5(4) . .
C23 C13 C14 119.0(5) . .
C15 C14 C13 120.1(5) . .
C14 C15 C16 121.7(5) . .
C11 C16 C15 118.9(5) . .
C11 C16 C17 124.0(4) . .
C15 C16 C17 116.8(4) . .
N10 C17 C16 126.9(4) . .
C19 C18 C20 121.8(5) . .
O7 C18 C19 124.1(4) . .
O7 C18 C20 114.1(4) . .
C18 C19 C31 119.4(5) . .
C18 C20 C29 118.5(4) . .
O6 C20 C18 117.5(4) . .
O6 C20 C29 124.0(4) . .
C13 C23 C11 122.2(4) . .
C13 C23 O8 124.2(4) . .
O8 C23 C11 113.6(4) . .
N10 C24 C25 113.1(5) . .
C24 C25 C26 110.9(5) . .
C24 C25 C27 112.2(6) . .
C24 C25 C42 107.3(6) . .
C27 C25 C26 110.3(6) . .
C27 C25 C42 109.7(6) . .
C42 C25 C26 106.2(5) . .
N9 C26 C25 114.5(5) . .
N9 C28 C29 127.9(5) . .
C20 C29 C28 124.2(4) . .
C20 C29 C30 119.2(5) . .
C30 C29 C28 116.5(5) . .
C31 C30 C29 120.9(5) . .
C30 C31 C19 120.1(5) . .
C34 C33 C10 119.2(4) . .
C33 C34 C35 121.4(4) . .
C8 C35 C34 119.3(5) . .
C8 C35 C36 124.0(4) . .
C34 C35 C36 116.5(4) . .
N7 C36 C35 127.2(4) . .
N8 C37 C38 127.5(4) . .
C7 C38 C37 123.6(4) . .
C7 C38 C39 119.4(5) . .
C39 C38 C37 116.9(5) . .
C48 C39 C38 121.2(5) . .
C12 C40 C48 119.2(5) . .
N7 C43 C45 112.9(4) . .
N8 C44 C45 114.4(5) . .
C43 C45 C44 111.0(5) . .
C43 C45 C47 106.9(5) . .
C44 C45 C47 106.8(5) . .
C46 C45 C43 111.9(5) . .
C46 C45 C44 110.9(5) . .
C46 C45 C47 109.0(5) . .
C39 C48 C40 119.9(5) . .
O9 C51 N11 120.7(7) . .
C1 N1 Ni1 162.8(4) . .
C3 N3 Ni2 163.1(4) . 3_766
C36 N7 Ni2 126.1(3) . .
C36 N7 C43 115.4(4) . .
C43 N7 Ni2 118.3(3) . .
C37 N8 Ni2 124.9(4) . .
C37 N8 C44 115.4(4) . .
C44 N8 Ni2 119.6(3) . .
C26 N9 Ni1 119.4(4) . .
C28 N9 Ni1 124.8(4) . .
C28 N9 C26 115.5(5) . .
C17 N10 Ni1 126.2(4) . .
C17 N10 C24 115.3(4) . .
C24 N10 Ni1 118.2(4) . .
C49 N11 C50 118.6(7) . .
C51 N11 C49 123.1(7) . .
C51 N11 C50 118.3(7) . .
Ni2 O1 Dy1 109.30(13) . .
C8 O1 Dy1 122.4(3) . .
C8 O1 Ni2 128.3(3) . .
Ni2 O2 Dy1 107.78(13) . .
C7 O2 Dy1 122.0(3) . .
C7 O2 Ni2 126.3(3) . .
C12 O3 Dy1 117.3(2) . .
C12 O3 C22 116.1(4) . .
C22 O3 Dy1 126.4(3) . .
C9 O4 Dy1 116.4(3) . .
C9 O4 C32 116.7(4) . .
C32 O4 Dy1 126.9(3) . .
Ni1 O5 Dy1 109.23(13) . .
C11 O5 Dy1 121.5(3) . .
C11 O5 Ni1 128.5(3) . .
Ni1 O6 Dy1 106.84(13) . .
C20 O6 Dy1 123.3(3) . .
C20 O6 Ni1 127.2(3) . .
C18 O7 Dy1 118.0(3) . .
C18 O7 C21 116.8(4) . .
C21 O7 Dy1 124.9(3) . .
C23 O8 Dy1 116.2(3) . .
C23 O8 C41 116.3(4) . .
C41 O8 Dy1 127.2(3) . .
N14 C56 C57 177(2) . .
N15 C59 C58 177.1(18) . .
C54 C55 C54A 48(2) . .
C54A C54 C55 67.0(11) . .
N13 C54 C55 169(3) . .
N13 C54 C54A 102(3) . .
C55 C54A N13 103(3) . .
C54 C54A C55 65.3(12) . .
C54 C54A N13 37.7(19) . .
N13A C54A C55 168(5) . .
N13A C54A C54 127(4) . .
N13A C54A N13 89(3) . .
C54 N13 C54A 40.4(16) . .
C52A C53 C52 32.7(11) . .
C53 C52 N12A 117(3) . .
C52A C52 C53 74(4) . .
C52A C52 N12 98(3) . .
C52A C52 N12A 44(3) . .
N12 C52 C53 172(3) . .
N12 C52 N12A 54.3(19) . .
C52 C52A C53 74(4) . .
C52 C52A N12 47(3) . .
C52 C52A N12A 104(4) . .
N12 C52A C53 120(3) . .
N12A C52A C53 177(3) . .
N12A C52A N12 57(3) . .
C52 N12 C52A 35.3(15) . .
C52 N12 N12A 82(3) . .
N12A N12 C52A 46.6(17) . .
C52A N12A C52 33(2) . .
C52A N12A N12 76(3) . .
N12 N12A C52 44(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.330(3) .
Dy1 O2 2.388(3) .
Dy1 O3 2.521(3) .
Dy1 O4 2.499(3) .
Dy1 O5 2.341(3) .
Dy1 O6 2.401(3) .
Dy1 O7 2.535(3) .
Dy1 O8 2.505(3) .
Dy1 O1W 2.312(4) .
Ni1 N1 1.996(4) .
Ni1 N9 2.025(5) .
Ni1 N10 2.025(4) .
Ni1 O5 2.017(3) .
Ni1 O6 2.020(3) .
Ni2 N3 2.001(4) 3_766
Ni2 N7 2.031(4) .
Ni2 N8 2.005(4) .
Ni2 O1 2.031(3) .
Ni2 O2 2.011(3) .
Co1 C1 1.890(5) .
Co1 C2 1.904(5) .
Co1 C3 1.895(5) .
Co1 C4 1.907(5) .
Co1 C5 1.908(5) .
Co1 C6 1.905(5) .
C1 N1 1.154(6) .
C2 N2 1.152(6) .
C3 N3 1.152(6) .
C4 N4 1.156(7) .
C5 N5 1.155(6) .
C6 N6 1.158(7) .
C7 C12 1.414(6) .
C7 C38 1.405(6) .
C7 O2 1.341(5) .
C8 C9 1.411(7) .
C8 C35 1.406(6) .
C8 O1 1.341(5) .
C9 C10 1.384(6) .
C9 O4 1.388(5) .
C10 C33 1.394(7) .
C11 C16 1.408(6) .
C11 C23 1.409(7) .
C11 O5 1.344(5) .
C12 C40 1.379(6) .
C12 O3 1.393(6) .
C13 C14 1.397(7) .
C13 C23 1.387(6) .
C14 C15 1.365(8) .
C15 C16 1.417(7) .
C16 C17 1.458(8) .
C17 N10 1.290(7) .
C18 C19 1.397(7) .
C18 C20 1.407(7) .
C18 O7 1.386(6) .
C19 C31 1.399(8) .
C20 C29 1.419(7) .
C20 O6 1.328(5) .
C21 O7 1.443(6) .
C22 O3 1.435(6) .
C23 O8 1.389(5) .
C24 C25 1.534(10) .
C24 N10 1.472(7) .
C25 C26 1.553(9) .
C25 C27 1.544(10) .
C25 C42 1.549(9) .
C26 N9 1.479(7) .
C28 C29 1.444(7) .
C28 N9 1.287(7) .
C29 C30 1.420(7) .
C30 C31 1.391(8) .
C32 O4 1.434(6) .
C33 C34 1.387(8) .
C34 C35 1.416(7) .
C35 C36 1.458(7) .
C36 N7 1.287(7) .
C37 C38 1.453(7) .
C37 N8 1.299(6) .
C38 C39 1.417(7) .
C39 C48 1.379(8) .
C40 C48 1.397(8) .
C41 O8 1.442(6) .
C43 C45 1.529(8) .
C43 N7 1.474(6) .
C44 C45 1.531(9) .
C44 N8 1.476(7) .
C45 C46 1.525(9) .
C45 C47 1.540(8) .
C49 N11 1.399(11) .
C50 N11 1.458(11) .
C51 N11 1.327(8) .
C51 O9 1.301(8) .
N3 Ni2 2.001(4) 3_766
N14 C56 1.069(19) .
C56 C57 1.35(2) .
C58 C59 1.56(3) .
C59 N15 1.05(2) .
C55 C54 1.477(10) .
C55 C54A 1.497(10) .
C54 C54A 1.20(5) .
C54 N13 1.137(10) .
C54A N13 1.82(6) .
C54A N13A 1.153(10) .
C53 C52 1.54(4) .
C53 C52A 1.54(3) .
C52 C52A 0.87(3) .
C52 N12 1.10(4) .
C52 N12A 1.57(5) .
C52A N12 1.49(4) .
C52A N12A 1.11(3) .
N12 N12A 1.29(5) .
