#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:10:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057496.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_7057496
loop_
_publ_author_name
'Fang, Ming'
'Shao, Li-Jun'
'Shi, Tian-Xing'
'Chen, Ying-Ying'
'Yu, Hong'
'Li, Peng-Fei'
'Wang, Wen-Min'
'Zhao, Bin'
_publ_section_title
;
 Four tetra-nuclear lanthanide complexes based on 8-hydroxyquinolin
 derivatives: magnetic refrigeration and single-molecule magnet behaviour
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11847
_journal_paper_doi               10.1039/C8NJ02161A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C134 H136 Ho4 N18 O16'
_chemical_formula_sum            'C134 H138 Ho4 N18 O16'
_chemical_formula_weight         2916.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-17 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1765(13)
_cell_length_b                   17.1770(11)
_cell_length_c                   22.4477(14)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.294
_cell_measurement_theta_min      2.359
_cell_volume                     6727.3(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8300.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+79.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9818
_reflns_number_total             11852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02161a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7057494--7057497.cif.'
_cod_database_code               7057496
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.515
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H8-O8
 0.82 with sigma of 0.02
 H3AA_$1-H2AA_$2
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C0AA \\sim C1AA \\sim C3AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C2AA \\sim N5AA \\sim C4AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(N5AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1AA) = Uanis(C4AA) = Uanis(C3AA)
Uanis(C3AA) = Uanis(C2AA) = Uanis(C1AA) = Uanis(C4AA)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C18(H18), C23(H23), C3(H3), C7(H7), C8(H8A), C31(H31),
 C2(H2), C38(H38), C32(H32), C1(H1), C22(H22), C17(H17), C25(H25), C62(H62),
 C33(H33), C51(H51), C10(H10), C30(H30), C40(H40), C28(H28), C15(H15), C12(H12),
  C13(H13), C14(H14), C29(H29), C1AA(H1AA), C4AA(H4AA), C2AA(H2AA), C3AA(H3AA)
5.b Fitted hexagon refined as free rotating group:
 C15(C11,C12,C13,N3,C14)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C66(H66A,H66B,
 H66C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C46(H46A,H46B,H46C), C58(H58A,
 H58B,H58C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C48(H48A,H48B,H48C),
 C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.14735(2) 0.54745(2) 0.63242(2) 0.01503(7) Uani 1 1 d . . . .
Ho2 Ho 0.05483(2) 0.40359(2) 0.50515(2) 0.01504(7) Uani 1 1 d . . . .
O1 O 0.0595(2) 0.4397(2) 0.61076(19) 0.0153(10) Uani 1 1 d . . . .
C16 C 0.3320(4) 0.5119(4) 0.7601(3) 0.0257(17) Uani 1 1 d . . . .
H16 H 0.314293 0.544831 0.784929 0.031 Uiso 1 1 calc R . . .
O7 O 0.1181(3) 0.2952(3) 0.4910(2) 0.0237(11) Uani 1 1 d . . . .
O3 O -0.0272(2) 0.3851(3) 0.39076(19) 0.0171(10) Uani 1 1 d . . . .
O8 O 0.0680(2) 0.5447(2) 0.51938(18) 0.0112(9) Uani 1 1 d D . . .
O2 O 0.1823(2) 0.4400(3) 0.5830(2) 0.0164(10) Uani 1 1 d . . . .
O5 O 0.2299(2) 0.6107(3) 0.5949(2) 0.0224(11) Uani 1 1 d . . . .
N1 N 0.1290(3) 0.4995(3) 0.7327(2) 0.0162(12) Uani 1 1 d . . . .
N7 N 0.1120(3) 0.4501(3) 0.4265(2) 0.0186(13) Uani 1 1 d . . . .
O4 O 0.2051(2) 0.6475(3) 0.7067(2) 0.0208(11) Uani 1 1 d . . . .
C52 C 0.2897(4) 0.6518(4) 0.6238(4) 0.0285(17) Uani 1 1 d . . . .
N5 N 0.4902(3) 0.3541(4) 0.6745(3) 0.0369(17) Uani 1 1 d . . . .
C5 C 0.0681(3) 0.4492(4) 0.7192(3) 0.0160(14) Uani 1 1 d . . . .
N4 N 0.2828(3) 0.4908(3) 0.7014(2) 0.0174(12) Uani 1 1 d . . . .
C6 C 0.0321(3) 0.4206(4) 0.6543(3) 0.0128(13) Uani 1 1 d . . . .
O6 O -0.0122(3) 0.2925(3) 0.5153(2) 0.0233(11) Uani 1 1 d . . . .
C19 C 0.3878(4) 0.4200(4) 0.6900(3) 0.0231(16) Uani 1 1 d . . . .
C20 C 0.3098(3) 0.4443(4) 0.6657(3) 0.0169(15) Uani 1 1 d . . . .
C37 C -0.0281(4) 0.3445(5) 0.2885(3) 0.0296(18) Uani 1 1 d . . . .
H37 H -0.072180 0.312800 0.278191 0.035 Uiso 1 1 calc R . . .
C61 C -0.0177(4) 0.2246(5) 0.4935(4) 0.033(2) Uani 1 1 d . . . .
C18 C 0.4369(4) 0.4444(5) 0.7536(4) 0.0307(19) Uani 1 1 d . . . .
H18 H 0.489397 0.429585 0.771818 0.037 Uiso 1 1 calc R . . .
C9 C -0.0194(4) 0.3748(5) 0.7513(3) 0.0285(17) Uani 1 1 d . . . .
C36 C 0.0049(4) 0.3819(4) 0.3487(3) 0.0211(16) Uani 1 1 d . . . .
C23 C 0.3590(4) 0.3530(5) 0.5884(3) 0.0277(17) Uani 1 1 d . . . .
H23 H 0.375164 0.322462 0.561173 0.033 Uiso 1 1 calc R . . .
C3 C 0.0855(4) 0.4541(5) 0.8323(3) 0.0300(18) Uani 1 1 d . . . .
H3 H 0.071306 0.439149 0.866446 0.036 Uiso 1 1 calc R . . .
C21 C 0.2554(3) 0.4198(4) 0.6032(3) 0.0174(14) Uani 1 1 d . . . .
C35 C 0.0758(4) 0.4204(4) 0.3644(3) 0.0216(16) Uani 1 1 d . . . .
C4 C 0.0444(4) 0.4260(4) 0.7680(3) 0.0211(15) Uani 1 1 d . . . .
C7 C -0.0311(4) 0.3725(4) 0.6392(3) 0.0210(15) Uani 1 1 d . . . .
H7 H -0.058173 0.354529 0.595536 0.025 Uiso 1 1 calc R . . .
C8 C -0.0555(4) 0.3498(4) 0.6879(3) 0.0268(17) Uani 1 1 d . . . .
H8A H -0.098352 0.316077 0.676307 0.032 Uiso 1 1 calc R . . .
C31 C 0.1768(4) 0.4887(4) 0.4421(3) 0.0256(17) Uani 1 1 d . . . .
H31 H 0.201623 0.509153 0.485138 0.031 Uiso 1 1 calc R . . .
C2 C 0.1461(4) 0.5031(5) 0.8447(3) 0.0336(19) Uani 1 1 d . . . .
H2 H 0.175214 0.521861 0.887747 0.040 Uiso 1 1 calc R . . .
C49 C 0.2907(5) 0.7409(5) 0.7811(4) 0.038(2) Uani 1 1 d . . . .
C63 C 0.0979(4) 0.2259(4) 0.4707(3) 0.0300(19) Uani 1 1 d . . . .
C38 C 0.0044(4) 0.3538(5) 0.2426(3) 0.034(2) Uani 1 1 d . . . .
H38 H -0.020411 0.329564 0.201052 0.040 Uiso 1 1 calc R . . .
C32 C 0.2108(4) 0.5010(6) 0.3982(4) 0.038(2) Uani 1 1 d . . . .
H32 H 0.257089 0.529696 0.411165 0.046 Uiso 1 1 calc R . . .
C39 C 0.0685(5) 0.3952(5) 0.2548(3) 0.037(2) Uani 1 1 d . . . .
C50 C 0.2648(4) 0.6891(4) 0.7203(3) 0.0245(17) Uani 1 1 d . . . .
N2 N -0.0391(3) 0.3529(5) 0.8033(3) 0.0408(18) Uani 1 1 d . . . .
C1 C 0.1647(4) 0.5251(4) 0.7931(3) 0.0237(16) Uani 1 1 d . . . .
H1 H 0.205701 0.560867 0.802260 0.028 Uiso 1 1 calc R . . .
N8 N 0.0990(4) 0.4123(5) 0.2085(3) 0.052(2) Uani 1 1 d . . . .
C22 C 0.2818(4) 0.3739(4) 0.5655(3) 0.0239(16) Uani 1 1 d . . . .
H22 H 0.246652 0.356474 0.523590 0.029 Uiso 1 1 calc R . . .
C34 C 0.1077(4) 0.4290(4) 0.3180(3) 0.0250(16) Uani 1 1 d . U . .
C17 C 0.4095(4) 0.4886(5) 0.7886(4) 0.037(2) Uani 1 1 d . . . .
H17 H 0.441987 0.503896 0.831946 0.044 Uiso 1 1 calc R . . .
C26 C 0.6026(4) 0.3175(6) 0.6596(4) 0.047(2) Uani 1 1 d . U . .
C25 C 0.5220(4) 0.3417(6) 0.6361(5) 0.049(3) Uani 1 1 d . . . .
H25 H 0.492729 0.348189 0.590346 0.059 Uiso 1 1 calc R . . .
C62 C 0.0330(5) 0.1909(5) 0.4702(4) 0.039(2) Uani 1 1 d . . . .
H62 H 0.021556 0.139756 0.452731 0.047 Uiso 1 1 calc R . . .
C33 C 0.1760(4) 0.4710(5) 0.3368(3) 0.036(2) Uani 1 1 d . . . .
H33 H 0.198240 0.478560 0.306501 0.043 Uiso 1 1 calc R . . .
C24 C 0.4125(4) 0.3755(5) 0.6494(3) 0.0268(17) Uani 1 1 d . . . .
C51 C 0.3078(4) 0.6903(5) 0.6831(4) 0.0323(19) Uani 1 1 d . . . .
H51 H 0.353698 0.720014 0.699825 0.039 Uiso 1 1 calc R . . .
C47 C 0.2844(5) 0.8243(5) 0.7603(4) 0.043(2) Uani 1 1 d . . . .
H47A H 0.314800 0.832823 0.735001 0.064 Uiso 1 1 calc GR . . .
H47B H 0.303568 0.857789 0.799146 0.064 Uiso 1 1 calc GR . . .
H47C H 0.230562 0.836892 0.733175 0.064 Uiso 1 1 calc GR . . .
C60 C -0.0858(5) 0.1760(4) 0.4914(4) 0.039(2) Uani 1 1 d . . . .
C53 C 0.3452(4) 0.6604(5) 0.5913(5) 0.046(2) Uani 1 1 d . . . .
C27 C 0.6423(6) 0.2980(7) 0.7240(6) 0.068(3) Uani 1 1 d . U . .
C65 C 0.1755(5) 0.2348(6) 0.4052(4) 0.055(3) Uani 1 1 d . . . .
H65A H 0.129524 0.251228 0.367137 0.083 Uiso 1 1 calc GR . . .
H65B H 0.209934 0.206954 0.390278 0.083 Uiso 1 1 calc GR . . .
H65C H 0.201722 0.280662 0.430501 0.083 Uiso 1 1 calc GR . . .
C64 C 0.1524(5) 0.1811(5) 0.4481(4) 0.040(2) Uani 1 1 d . . . .
C10 C -0.0711(4) 0.2899(6) 0.8025(4) 0.046(2) Uani 1 1 d . . . .
H10 H -0.083765 0.255915 0.766054 0.055 Uiso 1 1 calc R . . .
N6 N 0.7539(6) 0.2671(8) 0.7026(6) 0.100(4) Uani 1 1 d . U . .
C67 C 0.2235(5) 0.1601(6) 0.5098(5) 0.056(3) Uani 1 1 d . . . .
H67A H 0.245676 0.207549 0.534710 0.084 Uiso 1 1 calc GR . . .
H67B H 0.261306 0.134764 0.497438 0.084 Uiso 1 1 calc GR . . .
H67C H 0.208968 0.124512 0.536901 0.084 Uiso 1 1 calc GR . . .
C66 C 0.1165(7) 0.1092(6) 0.4088(6) 0.078(4) Uani 1 1 d . . . .
H66A H 0.105156 0.071749 0.436541 0.117 Uiso 1 1 calc GR . . .
H66B H 0.152089 0.085606 0.392853 0.117 Uiso 1 1 calc GR . . .
H66C H 0.068898 0.123392 0.371468 0.117 Uiso 1 1 calc GR . . .
C30 C 0.6359(6) 0.3054(8) 0.6168(6) 0.076(3) Uani 1 1 d . U . .
H30 H 0.607792 0.314236 0.571271 0.092 Uiso 1 1 calc R . . .
C54 C 0.3643(7) 0.7430(7) 0.5844(6) 0.091(3) Uani 1 1 d . . . .
H54A H 0.317237 0.771689 0.558530 0.136 Uiso 1 1 calc GR . . .
H54B H 0.398957 0.745028 0.562360 0.136 Uiso 1 1 calc GR . . .
H54C H 0.389459 0.766761 0.627923 0.136 Uiso 1 1 calc GR . . .
C40 C 0.0662(8) 0.4025(8) 0.1516(5) 0.082(4) Uani 1 1 d . . . .
H40 H 0.016476 0.380105 0.135738 0.098 Uiso 1 1 calc R . A .
C57 C -0.1244(7) 0.2152(8) 0.5311(6) 0.109(4) Uani 1 1 d . . . .
H57A H -0.088592 0.216685 0.577431 0.164 Uiso 1 1 calc GR . . .
H57B H -0.170179 0.185628 0.526220 0.164 Uiso 1 1 calc GR . . .
H57C H -0.139196 0.268443 0.515140 0.164 Uiso 1 1 calc GR . . .
C46 C 0.3746(7) 0.7237(7) 0.8262(6) 0.103(5) Uani 1 1 d . U . .
H46A H 0.376829 0.682909 0.857439 0.154 Uiso 1 1 calc GR . . .
H46B H 0.398958 0.771119 0.850098 0.154 Uiso 1 1 calc GR . . .
H46C H 0.401586 0.706212 0.799927 0.154 Uiso 1 1 calc GR . . .
C58 C -0.1447(6) 0.1720(9) 0.4224(6) 0.091(5) Uani 1 1 d . . . .
H58A H -0.163028 0.224659 0.406801 0.136 Uiso 1 1 calc GR . . .
H58B H -0.187863 0.139918 0.420473 0.136 Uiso 1 1 calc GR . . .
H58C H -0.122042 0.148960 0.394641 0.136 Uiso 1 1 calc GR . . .
C55 C 0.3268(7) 0.6112(8) 0.5368(6) 0.104(4) Uani 1 1 d . U . .
H55A H 0.322271 0.557515 0.549544 0.156 Uiso 1 1 calc GR . . .
H55B H 0.367404 0.614134 0.521104 0.156 Uiso 1 1 calc GR . . .
H55C H 0.278086 0.627673 0.501925 0.156 Uiso 1 1 calc GR . . .
C56 C 0.4251(7) 0.6267(9) 0.6430(7) 0.106(4) Uani 1 1 d . . . .
H56A H 0.433502 0.643678 0.687201 0.159 Uiso 1 1 calc GR . . .
H56B H 0.466724 0.646117 0.632554 0.159 Uiso 1 1 calc GR . . .
H56C H 0.423993 0.569719 0.641109 0.159 Uiso 1 1 calc GR . . .
C48 C 0.2416(7) 0.7311(7) 0.8190(5) 0.091(3) Uani 1 1 d . U . .
H48A H 0.189401 0.749295 0.792224 0.137 Uiso 1 1 calc GR . . .
H48B H 0.263471 0.761589 0.859468 0.137 Uiso 1 1 calc GR . . .
H48C H 0.240108 0.675971 0.829725 0.137 Uiso 1 1 calc GR . . .
C59 C -0.0621(9) 0.0939(8) 0.5174(9) 0.122(6) Uani 1 1 d . U . .
H59A H -0.041750 0.066633 0.489707 0.183 Uiso 1 1 calc GR . . .
H59B H -0.106691 0.065725 0.517026 0.183 Uiso 1 1 calc GR . . .
H59C H -0.022453 0.096537 0.562381 0.183 Uiso 1 1 calc GR . . .
C28 C 0.7174(7) 0.2728(9) 0.7440(7) 0.097(4) Uani 1 1 d . U . .
H28 H 0.745154 0.258773 0.788575 0.116 Uiso 1 1 calc R . . .
C15 C -0.1152(3) 0.1923(4) 0.8614(3) 0.080(3) Uani 1 1 d . U . .
H15 H -0.123224 0.156230 0.827056 0.095 Uiso 1 1 calc R . . .
C11 C -0.0896(4) 0.2672(4) 0.8579(3) 0.059(2) Uani 1 1 d G U . .
C12 C -0.0778(5) 0.3199(4) 0.9082(4) 0.101(4) Uani 1 1 d G U . .
H12 H -0.060406 0.371050 0.905848 0.121 Uiso 1 1 calc R . . .
C13 C -0.0915(6) 0.2977(5) 0.9619(4) 0.135(5) Uani 1 1 d G U . .
H13 H -0.083471 0.333690 0.996300 0.163 Uiso 1 1 calc R . . .
N3 N -0.1170(6) 0.2228(6) 0.9654(4) 0.130(4) Uani 1 1 d G U . .
C14 C -0.1289(4) 0.1701(4) 0.9151(4) 0.106(4) Uani 1 1 d G U . .
H14 H -0.146290 0.118870 0.917510 0.127 Uiso 1 1 calc R . . .
C29 C 0.7117(7) 0.2800(10) 0.6413(7) 0.095(4) Uani 1 1 d . U . .
H29 H 0.733799 0.271558 0.611029 0.114 Uiso 1 1 calc R . . .
H8 H 0.0902(16) 0.566(3) 0.5003(13) 0.04(2) Uiso 1 1 d D . . .
C1AA C 0.1587(11) 0.4388(13) 0.1142(9) 0.138(2) Uani 1 1 d . U B 1
H1AA H 0.194834 0.438920 0.158689 0.166 Uiso 1 1 calc R . B 1
C4AA C 0.1862(12) 0.4593(12) 0.0649(9) 0.138(2) Uani 1 1 d . U B 1
H4AA H 0.238863 0.473071 0.080764 0.166 Uiso 1 1 calc R . B 1
C2AA C 0.0787(10) 0.4532(9) -0.0108(8) 0.138(2) Uani 1 1 d . U B 1
H2AA H 0.047384 0.456368 -0.056475 0.166 Uiso 1 1 calc DR . B 1
C3AA C 0.0416(11) 0.4395(9) 0.0353(8) 0.138(2) Uani 1 1 d . U B 1
H3AA H -0.012301 0.441423 0.022054 0.166 Uiso 1 1 calc DR . B 1
C0AA C 0.0968(9) 0.4225(11) 0.1035(6) 0.111(3) Uani 1 1 d . U B 1
N5AA N 0.1526(8) 0.4608(9) 0.0098(6) 0.123(3) Uani 1 1 d . U B 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'
Ho Ho -0.2175 4.6783 '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
Ho2 Ho1 Ho2 61.681(9) . 3_566
O1 Ho1 Ho2 41.21(10) . .
O1 Ho1 Ho2 68.02(10) . 3_566
O1 Ho1 O3 78.61(15) . 3_566
O1 Ho1 N1 65.80(15) . .
O1 Ho1 N4 105.94(15) . .
O3 Ho1 Ho2 92.62(10) 3_566 .
O3 Ho1 Ho2 35.89(10) 3_566 3_566
O3 Ho1 N1 82.97(15) 3_566 .
O3 Ho1 N4 158.26(15) 3_566 .
O8 Ho1 Ho2 33.85(10) . 3_566
O8 Ho1 Ho2 41.69(10) . .
O8 Ho1 O1 71.48(14) . .
O8 Ho1 O3 69.41(14) . 3_566
O8 Ho1 O2 70.41(14) . .
O8 Ho1 N1 132.73(15) . .
O8 Ho1 N4 132.32(15) . .
O2 Ho1 Ho2 41.33(9) . .
O2 Ho1 Ho2 100.18(9) . 3_566
O2 Ho1 O1 67.71(15) . .
O2 Ho1 O3 133.78(13) . 3_566
O2 Ho1 N1 109.14(16) . .
O2 Ho1 N4 65.38(15) . .
O5 Ho1 Ho2 102.25(10) . 3_566
O5 Ho1 Ho2 102.39(11) . .
O5 Ho1 O1 143.29(15) . .
O5 Ho1 O3 115.00(16) . 3_566
O5 Ho1 O8 81.56(14) . .
O5 Ho1 O2 80.18(16) . .
O5 Ho1 N1 145.70(15) . .
O5 Ho1 N4 74.37(16) . .
N1 Ho1 Ho2 105.80(11) . .
N1 Ho1 Ho2 108.09(11) . 3_566
N1 Ho1 N4 79.84(17) . .
O4 Ho1 Ho2 174.98(11) . .
O4 Ho1 Ho2 115.27(11) . 3_566
O4 Ho1 O1 142.64(15) . .
O4 Ho1 O3 85.88(15) . 3_566
O4 Ho1 O8 133.51(15) . .
O4 Ho1 O2 139.54(15) . .
O4 Ho1 O5 74.01(16) . .
O4 Ho1 N1 78.79(16) . .
O4 Ho1 N4 77.83(16) . .
N4 Ho1 Ho2 104.77(12) . .
N4 Ho1 Ho2 165.44(12) . 3_566
Ho1 Ho2 Ho1 118.320(9) . 3_566
Ho1 Ho2 Ho2 62.738(9) . 3_566
Ho2 Ho2 Ho1 55.582(8) 3_566 3_566
O1 Ho2 Ho1 109.88(10) . 3_566
O1 Ho2 Ho1 41.12(10) . .
O1 Ho2 Ho2 68.74(10) . 3_566
O1 Ho2 O8 69.94(14) . .
O1 Ho2 O2 67.09(14) . .
O1 Ho2 N7 138.04(16) . .
O7 Ho2 Ho1 122.83(11) . .
O7 Ho2 Ho1 117.91(10) . 3_566
O7 Ho2 Ho2 168.72(12) . 3_566
O7 Ho2 O1 122.23(15) . .
O7 Ho2 O3 83.99(15) . .
O7 Ho2 O8 143.16(15) . 3_566
O7 Ho2 O8 141.63(15) . .
O7 Ho2 O2 82.94(15) . .
O7 Ho2 N7 75.99(18) . .
O7 Ho2 O6 72.59(17) . .
O3 Ho2 Ho1 144.73(11) . .
O3 Ho2 Ho1 36.27(10) . 3_566
O3 Ho2 Ho2 87.19(10) . 3_566
O3 Ho2 O1 145.15(14) . .
O3 Ho2 O8 104.85(14) . .
O3 Ho2 O2 144.96(15) . .
O3 Ho2 N7 65.43(15) . .
O8 Ho2 Ho1 33.82(9) 3_566 3_566
O8 Ho2 Ho1 84.54(8) . 3_566
O8 Ho2 Ho1 39.89(9) . .
O8 Ho2 Ho1 92.39(10) 3_566 .
O8 Ho2 Ho2 35.40(9) . 3_566
O8 Ho2 Ho2 36.88(10) 3_566 3_566
O8 Ho2 O1 76.06(14) 3_566 .
O8 Ho2 O3 69.76(14) 3_566 .
O8 Ho2 O8 72.28(15) 3_566 .
O8 Ho2 O2 132.99(14) 3_566 .
O8 Ho2 N7 74.34(16) . .
O8 Ho2 N7 113.13(15) 3_566 .
O8 Ho2 O6 78.27(15) 3_566 .
O2 Ho2 Ho1 40.60(10) . .
O2 Ho2 Ho1 152.30(10) . 3_566
O2 Ho2 Ho2 100.52(10) . 3_566
O2 Ho2 O8 68.39(13) . .
O2 Ho2 N7 79.88(15) . .
N7 Ho2 Ho1 87.49(11) . 3_566
N7 Ho2 Ho1 96.92(12) . .
N7 Ho2 Ho2 93.94(12) . 3_566
O6 Ho2 Ho1 81.33(10) . 3_566
O6 Ho2 Ho1 125.51(11) . .
O6 Ho2 Ho2 113.09(12) . 3_566
O6 Ho2 O1 85.04(15) . .
O6 Ho2 O3 81.68(15) . .
O6 Ho2 O8 144.96(16) . .
O6 Ho2 O2 124.39(15) . .
O6 Ho2 N7 136.33(17) . .
Ho1 O1 Ho2 97.67(15) . .
C6 O1 Ho1 119.8(4) . .
C6 O1 Ho2 142.5(4) . .
N4 C16 C17 123.9(7) . .
C63 O7 Ho2 134.5(5) . .
Ho2 O3 Ho1 107.84(17) . 3_566
C36 O3 Ho1 123.0(4) . 3_566
C36 O3 Ho2 118.2(3) . .
Ho1 O8 Ho2 112.33(17) . 3_566
Ho1 O8 Ho2 98.41(14) . .
Ho2 O8 Ho2 107.72(15) 3_566 .
Ho1 O2 Ho2 98.06(14) . .
C21 O2 Ho1 120.2(4) . .
C21 O2 Ho2 141.7(4) . .
C52 O5 Ho1 132.4(5) . .
C5 N1 Ho1 114.9(4) . .
C1 N1 Ho1 126.6(5) . .
C1 N1 C5 117.9(6) . .
C35 N7 Ho2 113.8(4) . .
C31 N7 Ho2 126.8(4) . .
C31 N7 C35 118.6(6) . .
C50 O4 Ho1 134.2(5) . .
O5 C52 C51 124.3(7) . .
O5 C52 C53 118.0(7) . .
C51 C52 C53 117.7(7) . .
C25 N5 C24 120.1(7) . .
N1 C5 C6 116.8(6) . .
N1 C5 C4 121.5(6) . .
C4 C5 C6 121.7(6) . .
C16 N4 Ho1 128.2(5) . .
C16 N4 C20 117.3(5) . .
C20 N4 Ho1 113.2(3) . .
O1 C6 C5 119.8(5) . .
O1 C6 C7 122.6(6) . .
C7 C6 C5 117.6(6) . .
C61 O6 Ho2 132.5(5) . .
C18 C19 C20 117.1(7) . .
C18 C19 C24 123.6(6) . .
C24 C19 C20 119.3(6) . .
N4 C20 C19 122.3(5) . .
N4 C20 C21 116.6(5) . .
C21 C20 C19 121.1(6) . .
C36 C37 C38 119.6(7) . .
O6 C61 C62 124.7(7) . .
O6 C61 C60 116.8(8) . .
C62 C61 C60 118.5(7) . .
C17 C18 C19 120.0(7) . .
C8 C9 C4 118.5(6) . .
C8 C9 N2 125.4(7) . .
N2 C9 C4 116.1(6) . .
O3 C36 C37 123.6(6) . .
O3 C36 C35 119.0(6) . .
C37 C36 C35 117.5(7) . .
C24 C23 C22 122.0(7) . .
C2 C3 C4 119.1(7) . .
O2 C21 C20 120.0(6) . .
O2 C21 C22 122.5(5) . .
C22 C21 C20 117.6(6) . .
N7 C35 C36 117.1(6) . .
N7 C35 C34 121.1(6) . .
C36 C35 C34 121.8(6) . .
C5 C4 C9 119.3(6) . .
C5 C4 C3 118.4(6) . .
C3 C4 C9 122.4(6) . .
C6 C7 C8 120.7(6) . .
C9 C8 C7 122.2(6) . .
N7 C31 C32 123.3(7) . .
C3 C2 C1 119.1(6) . .
C50 C49 C46 109.9(8) . .
C47 C49 C50 109.0(6) . .
C47 C49 C46 108.5(8) . .
C47 C49 C48 107.0(8) . .
C48 C49 C50 112.9(7) . .
C48 C49 C46 109.4(9) . .
O7 C63 C62 123.3(7) . .
O7 C63 C64 115.9(7) . .
C62 C63 C64 120.8(7) . .
C39 C38 C37 123.5(7) . .
C33 C32 C31 118.6(7) . .
C38 C39 N8 125.4(7) . .
C38 C39 C34 118.4(7) . .
N8 C39 C34 116.0(7) . .
O4 C50 C49 117.7(7) . .
O4 C50 C51 124.1(6) . .
C51 C50 C49 118.2(7) . .
C10 N2 C9 121.2(8) . .
N1 C1 C2 124.0(7) . .
C40 N8 C39 124.6(10) . .
C23 C22 C21 121.2(6) . .
C35 C34 C39 118.7(7) . .
C33 C34 C35 117.9(6) . .
C33 C34 C39 123.4(7) . .
C18 C17 C16 119.3(7) . .
C27 C26 C25 119.3(9) . .
C27 C26 C30 119.1(9) . .
C30 C26 C25 121.2(8) . .
N5 C25 C26 122.4(8) . .
C63 C62 C61 125.4(7) . .
C32 C33 C34 120.4(7) . .
N5 C24 C19 117.7(6) . .
C23 C24 N5 123.5(7) . .
C23 C24 C19 118.8(6) . .
C50 C51 C52 126.1(7) . .
C57 C60 C61 110.8(7) . .
C58 C60 C61 109.0(8) . .
C58 C60 C57 106.5(9) . .
C58 C60 C59 109.5(10) . .
C59 C60 C61 112.1(9) . .
C59 C60 C57 108.9(11) . .
C52 C53 C56 105.4(8) . .
C54 C53 C52 113.1(8) . .
C54 C53 C56 102.5(8) . .
C55 C53 C52 112.6(8) . .
C55 C53 C54 117.8(10) . .
C55 C53 C56 103.4(10) . .
C26 C27 C28 117.7(11) . .
C65 C64 C63 108.6(6) . .
C65 C64 C67 109.4(8) . .
C67 C64 C63 106.8(7) . .
C66 C64 C63 113.2(8) . .
C66 C64 C65 107.9(8) . .
C66 C64 C67 110.9(8) . .
N2 C10 C11 120.4(9) . .
C29 N6 C28 115.8(11) . .
C26 C30 C29 119.0(11) . .
N8 C40 C0AA 124.6(13) . .
N6 C28 C27 123.7(13) . .
C11 C15 C14 120.0 . .
C15 C11 C10 120.2(6) . .
C12 C11 C10 119.7(6) . .
C12 C11 C15 120.0 . .
C11 C12 C13 120.0 . .
C12 C13 N3 120.0 . .
C14 N3 C13 120.0 . .
N3 C14 C15 120.0 . .
N6 C29 C30 124.3(12) . .
C0AA C1AA C4AA 124.9(18) . .
N5AA C4AA C1AA 128(2) . .
N5AA C2AA C3AA 121.9(16) . .
C0AA C3AA C2AA 113.8(15) . .
C40 C0AA C3AA 118.3(14) . .
C1AA C0AA C40 126.8(15) . .
C1AA C0AA C3AA 113.8(16) . .
C4AA N5AA C2AA 115.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Ho2 3.9164(4) 3_566
Ho1 Ho2 3.6345(4) .
Ho1 O1 2.412(4) .
Ho1 O3 2.434(4) 3_566
Ho1 O8 2.356(4) .
Ho1 O2 2.389(4) .
Ho1 O5 2.347(5) .
Ho1 N1 2.555(5) .
Ho1 O4 2.329(4) .
Ho1 N4 2.599(5) .
Ho2 Ho2 3.8785(6) 3_566
Ho2 O1 2.416(4) .
Ho2 O7 2.315(5) .
Ho2 O3 2.412(4) .
Ho2 O8 2.444(4) .
Ho2 O8 2.358(4) 3_566
Ho2 O2 2.424(4) .
Ho2 N7 2.561(6) .
Ho2 O6 2.363(5) .
O1 C6 1.330(8) .
C16 N4 1.314(8) .
C16 C17 1.410(10) .
O7 C63 1.276(9) .
O3 C36 1.327(8) .
O2 C21 1.326(7) .
O5 C52 1.272(8) .
N1 C5 1.381(8) .
N1 C1 1.316(8) .
N7 C35 1.373(8) .
N7 C31 1.321(9) .
O4 C50 1.276(8) .
C52 C51 1.396(11) .
C52 C53 1.525(12) .
N5 C25 1.265(12) .
N5 C24 1.405(9) .
C5 C6 1.415(9) .
C5 C4 1.408(9) .
N4 C20 1.376(9) .
C6 C7 1.387(9) .
O6 C61 1.253(9) .
C19 C20 1.426(9) .
C19 C18 1.408(10) .
C19 C24 1.413(10) .
C20 C21 1.420(8) .
C37 C36 1.388(9) .
C37 C38 1.416(11) .
C61 C62 1.404(12) .
C61 C60 1.534(11) .
C18 C17 1.346(12) .
C9 C4 1.424(10) .
C9 C8 1.368(10) .
C9 N2 1.420(9) .
C36 C35 1.417(10) .
C23 C22 1.397(9) .
C23 C24 1.383(9) .
C3 C4 1.411(9) .
C3 C2 1.366(11) .
C21 C22 1.397(10) .
C35 C34 1.418(10) .
C7 C8 1.411(10) .
C31 C32 1.405(10) .
C2 C1 1.397(10) .
C49 C50 1.529(10) .
C49 C47 1.495(12) .
C49 C46 1.533(14) .
C49 C48 1.518(15) .
C63 C62 1.379(12) .
C63 C64 1.544(11) .
C38 C39 1.348(12) .
C32 C33 1.359(11) .
C39 N8 1.418(11) .
C39 C34 1.424(10) .
C50 C51 1.394(11) .
N2 C10 1.241(12) .
N8 C40 1.179(12) .
C34 C33 1.399(11) .
C26 C25 1.471(10) .
C26 C27 1.369(14) .
C26 C30 1.371(14) .
C60 C57 1.531(16) .
C60 C58 1.493(13) .
C60 C59 1.522(15) .
C53 C54 1.490(14) .
C53 C55 1.406(15) .
C53 C56 1.598(15) .
C27 C28 1.387(16) .
C65 C64 1.526(14) .
C64 C67 1.529(11) .
C64 C66 1.508(13) .
C10 C11 1.482(10) .
N6 C28 1.379(18) .
N6 C29 1.293(16) .
C30 C29 1.393(15) .
C40 C0AA 1.468(17) .
C15 C11 1.3900 .
C15 C14 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 N3 1.3900 .
N3 C14 1.3900 .
C1AA C4AA 1.45(3) .
C1AA C0AA 1.14(2) .
C4AA N5AA 1.13(2) .
C2AA C3AA 1.50(3) .
C2AA N5AA 1.30(2) .
C3AA C0AA 1.48(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 344 17 ' '
2 0.143 0.031 0.585 21 1 ' '
3 0.857 -0.031 0.415 21 1 ' '
4 0.500 0.500 0.500 344 17 ' '
5 0.643 0.469 0.085 21 1 ' '
6 0.357 0.531 0.914 21 1 ' '
