#------------------------------------------------------------------------------
#$Date: 2019-12-24 02:08:39 +0200 (Tue, 24 Dec 2019) $
#$Revision: 245530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133840.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_4133840
loop_
_publ_author_name
'Shi, Chao'
'Ye, Le'
'Gong, Zhi-Xin'
'Ma, Jia-Jun'
'Wang, Qin-Wen'
'Jiang, Jia-Ying'
'Hua, Miao-Miao'
'Wang, Chang-Feng'
'Yu, Hui'
'Zhang, Yi'
'Ye, Heng-Yun'
_publ_section_title
;
 Two-Dimensional Organic-Inorganic Hybrid Rare-Earth Double Perovskite
 Ferroelectrics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11697
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_sum            'C28 H56 Dy N12 O28 Rb'
_chemical_formula_weight         1256.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 111.841(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9623(3)
_cell_length_b                   20.0585(5)
_cell_length_c                   12.5073(4)
_cell_measurement_reflns_used    12990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8320
_cell_measurement_theta_min      2.0250
_cell_volume                     2319.92(13)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29663
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 4329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0291
_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)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                10703
_reflns_number_total             12157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b11697_si_004.cif
_cod_data_source_block           (R3HQ)4RbDy(NO3)8-T293K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133840
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Dy01 Dy 0.99587(2) 0.50976(2) -0.00904(2) 0.02268(5) Uani 1 1 d . .
Rb02 Rb 0.49647(5) 0.75762(8) -0.01051(6) 0.03633(12) Uani 1 1 d . .
N003 N 1.1976(8) 0.4025(3) -0.0261(6) 0.0379(16) Uani 1 1 d . .
O28 O 1.1815(4) 0.54705(19) 0.1841(3) 0.0433(8) Uani 1 1 d . .
O27 O 1.0994(4) 0.42656(18) -0.1130(3) 0.0408(8) Uani 1 1 d . .
O26 O 0.9047(4) 0.39067(16) -0.0046(3) 0.0384(7) Uani 1 1 d . .
C008 C 1.4584(7) 0.5428(3) 0.8334(5) 0.0445(15) Uani 1 1 d . .
H00A H 1.422760 0.562593 0.888492 0.053 Uiso 1 1 calc R U
H00B H 1.562910 0.546689 0.863552 0.053 Uiso 1 1 calc R U
N009 N 0.8549(4) 0.5055(3) -0.2686(3) 0.0356(8) Uani 1 1 d . .
C00A C 1.4229(10) 0.4742(4) 0.6226(8) 0.058(2) Uani 1 1 d . .
H00C H 1.370580 0.463632 0.542075 0.070 Uiso 1 1 calc R U
H00D H 1.511824 0.448588 0.649659 0.070 Uiso 1 1 calc R U
O25 O 0.7186(8) 0.6640(3) -0.0001(7) 0.0685(19) Uani 1 1 d . .
O4 O 0.6748(4) 0.2057(2) 0.4961(3) 0.0628(11) Uani 1 1 d . .
H4C H 0.711284 0.178354 0.463093 0.075 Uiso 1 1 d R U
N10 N 0.7004(5) 0.7933(2) 0.2678(4) 0.0409(11) Uani 1 1 d . .
C00F C 0.6924(6) 0.2475(3) 0.6798(5) 0.0444(17) Uani 1 1 d . .
H00E H 0.589861 0.239159 0.664017 0.053 Uiso 1 1 calc R U
O24 O 0.7640(3) 0.46853(17) 0.0082(3) 0.0374(7) Uani 1 1 d . .
O23 O 1.1946(4) 0.5083(4) 0.3498(3) 0.0773(12) Uani 1 1 d . .
C00I C 0.5602(7) 0.5548(3) 0.3786(6) 0.0404(15) Uani 1 1 d . .
H00F H 0.605357 0.563393 0.460655 0.048 Uiso 1 1 calc R U
H00G H 0.461258 0.570825 0.352383 0.048 Uiso 1 1 calc R U
N00J N 1.1952(8) 0.6135(3) -0.0295(5) 0.0329(14) Uani 1 1 d . .
C00K C 1.3948(5) 0.5789(3) 0.7191(4) 0.0351(11) Uani 1 1 d . .
H00H H 1.420185 0.626309 0.729852 0.042 Uiso 1 1 calc R U
O22 O 0.7342(5) 0.74252(18) 0.2275(4) 0.0555(11) Uani 1 1 d . .
O21 O 0.7963(4) 0.59180(17) -0.0920(3) 0.0376(7) Uani 1 1 d . .
O20 O 0.5731(4) 0.8109(2) 0.2376(4) 0.0642(12) Uani 1 1 d . .
N00P N 0.9568(4) 0.2692(3) 0.7221(4) 0.0449(11) Uani 1 1 d . .
H00O H 1.059364 0.277219 0.737692 0.054 Uiso 1 1 calc R U
N00Q N 0.2904(5) 0.8017(2) -0.2847(4) 0.0451(10) Uani 1 1 d . .
N00R N 0.7897(8) 0.4070(4) 0.0100(6) 0.0384(15) Uani 1 1 d . .
O19 O 0.7967(4) 0.4981(3) -0.3743(3) 0.0587(13) Uani 1 1 d . .
N00T N 1.1372(4) 0.5095(4) 0.2446(2) 0.0387(7) Uani 1 1 d . .
N00U N 0.7997(8) 0.6175(3) -0.0001(6) 0.0355(15) Uani 1 1 d . .
N00W N 1.3326(5) 0.4566(2) 0.6916(4) 0.0402(10) Uani 1 1 d . .
H00P H 1.308732 0.409079 0.681740 0.048 Uiso 1 1 calc R U
C00X C 0.5505(6) 0.5039(4) 0.1626(4) 0.0572(15) Uani 1 1 d . .
H00I H 0.449392 0.491116 0.133808 0.069 Uiso 1 1 calc R U
H00J H 0.590228 0.492445 0.104999 0.069 Uiso 1 1 calc R U
C00Y C 0.9359(7) 0.2609(5) 0.8336(5) 0.0655(17) Uani 1 1 d . .
H00K H 0.956053 0.302519 0.876163 0.079 Uiso 1 1 calc R U
H00L H 1.001143 0.227073 0.880279 0.079 Uiso 1 1 calc R U
C00Z C 0.9100(7) 0.2068(4) 0.6522(7) 0.059(2) Uani 1 1 d . .
H00M H 0.934642 0.209746 0.584221 0.070 Uiso 1 1 calc R U
H00N H 0.960254 0.168794 0.697203 0.070 Uiso 1 1 calc R U
C010 C 0.7795(8) 0.2401(4) 0.8062(6) 0.068(2) Uani 1 1 d . .
H01A H 0.776520 0.194086 0.829033 0.081 Uiso 1 1 calc R U
H01B H 0.737712 0.267618 0.849705 0.081 Uiso 1 1 calc R U
O18 O 1.2795(7) 0.6559(3) -0.0392(6) 0.0564(17) Uani 1 1 d . .
C013 C 0.8701(9) 0.3267(4) 0.6564(7) 0.068(2) Uani 1 1 d . .
H01C H 0.877448 0.329464 0.581370 0.082 Uiso 1 1 calc R U
H01D H 0.906841 0.367886 0.697514 0.082 Uiso 1 1 calc R U
O17 O 0.9570(4) 0.54431(18) -0.2226(3) 0.0422(8) Uani 1 1 d . .
O16 O 0.2690(5) 0.7452(2) -0.2564(4) 0.0631(13) Uani 1 1 d . .
O15 O 0.7093(8) 0.3656(3) 0.0238(7) 0.073(2) Uani 1 1 d . .
C018 C 0.1232(9) 0.2079(4) 0.3650(9) 0.093(4) Uani 1 1 d . .
H01E H 0.061003 0.171527 0.324224 0.112 Uiso 1 1 calc R U
H01F H 0.135826 0.204911 0.445628 0.112 Uiso 1 1 calc R U
O14 O 1.2766(8) 0.3585(3) -0.0330(7) 0.073(2) Uani 1 1 d . .
O13 O 1.0774(4) 0.62857(17) -0.0226(3) 0.0413(8) Uani 1 1 d . .
O3 O 0.3764(5) 0.1984(3) 0.4653(5) 0.0926(18) Uani 1 1 d . .
H3C H 0.460746 0.200890 0.464357 0.111 Uiso 1 1 d R U
C01C C 1.4154(8) 0.4704(4) 0.8156(6) 0.062(2) Uani 1 1 d . .
H01G H 1.501305 0.442716 0.842881 0.074 Uiso 1 1 calc R U
H01H H 1.356470 0.459390 0.859847 0.074 Uiso 1 1 calc R U
O12 O 1.0309(4) 0.47214(18) 0.1913(3) 0.0395(7) Uani 1 1 d . .
C01E C 1.1982(6) 0.4955(3) 0.6512(6) 0.0521(16) Uani 1 1 d . .
H01I H 1.137611 0.481685 0.692573 0.063 Uiso 1 1 calc R U
H01J H 1.145774 0.487050 0.569879 0.063 Uiso 1 1 calc R U
N01F N 0.0559(5) 0.2711(3) 0.3182(4) 0.0581(15) Uani 1 1 d . .
H01W H -0.034406 0.276024 0.331680 0.070 Uiso 1 1 calc R U
O11 O 1.2066(4) 0.42619(19) 0.0706(3) 0.0417(8) Uani 1 1 d . .
C01H C 0.6420(5) 0.5915(3) 0.3152(4) 0.0399(11) Uani 1 1 d . .
H01K H 0.644988 0.639322 0.331668 0.048 Uiso 1 1 calc R U
C01I C 0.2695(8) 0.2018(4) 0.3533(8) 0.062(2) Uani 1 1 d . .
H01L H 0.271696 0.160793 0.311461 0.074 Uiso 1 1 calc R U
C01K C 1.4571(8) 0.5479(4) 0.6360(7) 0.0463(17) Uani 1 1 d . .
H01M H 1.415971 0.569714 0.561558 0.056 Uiso 1 1 calc R U
H01N H 1.561039 0.554379 0.665156 0.056 Uiso 1 1 calc R U
O10 O 0.8906(4) 0.59414(18) 0.0920(3) 0.0441(8) Uani 1 1 d . .
C01N C 0.1587(13) 0.3276(4) 0.3775(8) 0.094(3) Uani 1 1 d . .
H01O H 0.110996 0.370056 0.352157 0.112 Uiso 1 1 calc R U
H01P H 0.184912 0.324359 0.460185 0.112 Uiso 1 1 calc R U
C01O C 0.2881(7) 0.2609(5) 0.2862(7) 0.0670(19) Uani 1 1 d . .
H01Q H 0.378003 0.256352 0.271905 0.080 Uiso 1 1 calc R U
N01P N 0.6309(4) 0.4683(2) 0.2724(4) 0.0419(10) Uani 1 1 d . .
H01X H 0.626907 0.420243 0.257032 0.050 Uiso 1 1 calc R U
O9 O 0.4113(4) 0.8287(2) -0.2387(4) 0.0598(11) Uani 1 1 d . .
C01T C 0.5612(9) 0.4817(4) 0.3563(7) 0.0531(19) Uani 1 1 d . .
H01R H 0.613516 0.458586 0.427947 0.064 Uiso 1 1 calc R U
H01S H 0.462811 0.464969 0.326276 0.064 Uiso 1 1 calc R U
O8 O 1.2244(3) 0.55202(17) -0.0279(3) 0.0364(7) Uani 1 1 d . .
C01V C 0.0262(7) 0.2773(4) 0.1947(5) 0.073(2) Uani 1 1 d . .
H01T H -0.006822 0.322145 0.169151 0.088 Uiso 1 1 calc R U
H01U H -0.049604 0.246378 0.151912 0.088 Uiso 1 1 calc R U
O2 O 1.1713(4) 0.60682(19) 0.5673(3) 0.0516(9) Uani 1 1 d . .
H2C H 1.082324 0.597384 0.535065 0.062 Uiso 1 1 d R U
O7 O 0.8112(4) 0.47160(17) -0.2026(3) 0.0372(7) Uani 1 1 d . .
C01Z C 1.2312(5) 0.5710(3) 0.6705(4) 0.0331(10) Uani 1 1 d . .
H01V H 1.191832 0.587975 0.726313 0.040 Uiso 1 1 calc R U
C020 C 0.7849(6) 0.4893(3) 0.3223(6) 0.0531(17) Uani 1 1 d . .
H02A H 0.831051 0.480102 0.267937 0.064 Uiso 1 1 calc R U
H02B H 0.835083 0.464210 0.392096 0.064 Uiso 1 1 calc R U
C022 C 0.7488(6) 0.1975(3) 0.6165(5) 0.0401(13) Uani 1 1 d . .
H02C H 0.730263 0.152456 0.638053 0.048 Uiso 1 1 calc R U
C023 C 0.5649(7) 0.5791(3) 0.1863(5) 0.0607(16) Uani 1 1 d . .
H02D H 0.619529 0.599295 0.144640 0.073 Uiso 1 1 calc R U
H02E H 0.469768 0.599448 0.159654 0.073 Uiso 1 1 calc R U
C3 C 0.7949(5) 0.5641(3) 0.3500(4) 0.0402(12) Uani 1 1 d . .
H3A H 0.841025 0.586134 0.302565 0.048 Uiso 1 1 calc R U
O6 O 0.1904(5) 0.8337(2) -0.3565(4) 0.0698(12) Uani 1 1 d . .
O5 O 0.7982(4) 0.82900(19) 0.3373(3) 0.0549(10) Uani 1 1 d . .
C11 C 0.1596(8) 0.2628(6) 0.1723(6) 0.0793(19) Uani 1 1 d . .
H11A H 0.174344 0.296935 0.122878 0.095 Uiso 1 1 calc R U
H11B H 0.149995 0.220154 0.133404 0.095 Uiso 1 1 calc R U
O1 O 0.8822(4) 0.5756(2) 0.4679(3) 0.0528(10) Uani 1 1 d . .
H1C H 0.853388 0.551814 0.510862 0.063 Uiso 1 1 d R U
C6 C 0.7126(8) 0.3168(4) 0.6424(7) 0.056(2) Uani 1 1 d . .
H6A H 0.686449 0.349243 0.688798 0.067 Uiso 1 1 calc R U
H6B H 0.650249 0.323397 0.562505 0.067 Uiso 1 1 calc R U
C0AA C 0.2909(11) 0.3240(5) 0.3498(9) 0.095(3) Uani 1 1 d . .
H0AA H 0.376187 0.325101 0.420186 0.114 Uiso 1 1 calc R U
H0AB H 0.294601 0.361915 0.302821 0.114 Uiso 1 1 calc R U
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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
O21 Dy01 O12 113.99(11) . .
O21 Dy01 O8 110.34(11) . .
O12 Dy01 O8 113.52(10) . .
O21 Dy01 O24 68.88(10) . .
O12 Dy01 O24 67.07(10) . .
O8 Dy01 O24 179.21(12) . .
O21 Dy01 O13 65.07(11) . .
O12 Dy01 O13 114.74(11) . .
O8 Dy01 O13 49.96(10) . .
O24 Dy01 O13 129.38(11) . .
O21 Dy01 O28 112.72(12) . .
O12 Dy01 O28 50.23(10) . .
O8 Dy01 O28 68.17(10) . .
O24 Dy01 O28 112.17(10) . .
O13 Dy01 O28 69.59(11) . .
O21 Dy01 O27 129.06(11) . .
O12 Dy01 O27 112.23(11) . .
O8 Dy01 O27 67.84(10) . .
O24 Dy01 O27 112.51(12) . .
O13 Dy01 O27 112.22(10) . .
O28 Dy01 O27 112.71(12) . .
O21 Dy01 O7 67.73(10) . .
O12 Dy01 O7 129.71(11) . .
O8 Dy01 O7 111.68(10) . .
O24 Dy01 O7 67.98(10) . .
O13 Dy01 O7 110.66(11) . .
O28 Dy01 O7 179.55(13) . .
O27 Dy01 O7 66.86(11) . .
O21 Dy01 O10 50.08(11) . .
O12 Dy01 O10 68.69(11) . .
O8 Dy01 O10 111.97(12) . .
O24 Dy01 O10 67.67(11) . .
O13 Dy01 O10 67.24(11) . .
O28 Dy01 O10 67.90(12) . .
O27 Dy01 O10 179.08(12) . .
O7 Dy01 O10 112.53(11) . .
O21 Dy01 O26 112.97(11) . .
O12 Dy01 O26 67.52(11) . .
O8 Dy01 O26 130.92(11) . .
O24 Dy01 O26 49.70(10) . .
O13 Dy01 O26 177.36(11) . .
O28 Dy01 O26 113.02(11) . .
O27 Dy01 O26 67.42(11) . .
O7 Dy01 O26 66.73(10) . .
O10 Dy01 O26 113.07(10) . .
O21 Dy01 O11 177.67(11) . .
O12 Dy01 O11 68.23(11) . .
O8 Dy01 O11 67.73(10) . .
O24 Dy01 O11 113.05(11) . .
O13 Dy01 O11 113.59(11) . .
O28 Dy01 O11 68.00(11) . .
O27 Dy01 O11 49.28(10) . .
O7 Dy01 O11 111.55(12) . .
O10 Dy01 O11 131.56(11) . .
O26 Dy01 O11 68.31(11) . .
O21 Dy01 O17 67.16(10) . .
O12 Dy01 O17 177.70(13) . .
O8 Dy01 O17 67.38(10) . .
O24 Dy01 O17 112.05(10) . .
O13 Dy01 O17 67.50(11) . .
O28 Dy01 O17 131.51(11) . .
O27 Dy01 O17 65.98(10) . .
O7 Dy01 O17 48.53(10) . .
O10 Dy01 O17 113.10(12) . .
O26 Dy01 O17 110.25(11) . .
O11 Dy01 O17 110.64(11) . .
O25 Rb02 O18 94.1(3) . 1_455
O25 Rb02 O14 85.10(13) . 2_755
O18 Rb02 O14 176.6(3) 1_455 2_755
O25 Rb02 O15 173.5(3) . 2_655
O18 Rb02 O15 92.25(11) 1_455 2_655
O14 Rb02 O15 88.6(3) 2_755 2_655
O25 Rb02 O9 107.04(16) . .
O18 Rb02 O9 106.35(15) 1_455 .
O14 Rb02 O9 77.02(18) 2_755 .
O15 Rb02 O9 69.76(18) 2_655 .
O25 Rb02 O22 65.48(17) . .
O18 Rb02 O22 108.87(16) 1_455 .
O14 Rb02 O22 67.81(18) 2_755 .
O15 Rb02 O22 113.55(17) 2_655 .
O9 Rb02 O22 144.38(12) . .
O25 Rb02 O16 105.14(19) . .
O18 Rb02 O16 65.23(15) 1_455 .
O14 Rb02 O16 118.16(18) 2_755 .
O15 Rb02 O16 76.40(17) 2_655 .
O9 Rb02 O16 41.34(11) . .
O22 Rb02 O16 169.20(13) . .
O25 Rb02 O20 106.38(17) . .
O18 Rb02 O20 105.17(15) 1_455 .
O14 Rb02 O20 71.95(16) 2_755 .
O15 Rb02 O20 73.12(18) 2_655 .
O9 Rb02 O20 131.51(16) . .
O22 Rb02 O20 40.94(10) . .
O16 Rb02 O20 147.64(12) . .
O25 Rb02 N00Q 112.50(17) . .
O18 Rb02 N00Q 85.14(15) 1_455 .
O14 Rb02 N00Q 98.20(18) 2_755 .
O15 Rb02 N00Q 66.72(17) 2_655 .
O9 Rb02 N00Q 21.44(10) . .
O22 Rb02 N00Q 165.81(12) . .
O16 Rb02 N00Q 21.18(10) . .
O20 Rb02 N00Q 138.90(13) . .
O25 Rb02 N10 86.23(18) . .
O18 Rb02 N10 114.23(15) 1_455 .
O14 Rb02 N10 62.45(17) 2_755 .
O15 Rb02 N10 92.36(17) 2_655 .
O9 Rb02 N10 136.22(13) . .
O22 Rb02 N10 21.34(9) . .
O16 Rb02 N10 168.62(12) . .
O20 Rb02 N10 21.28(10) . .
N00Q Rb02 N10 152.70(14) . .
O14 N003 O27 122.5(7) . .
O14 N003 O11 121.7(7) . .
O27 N003 O11 115.8(6) . .
N00T O28 Dy01 95.8(3) . .
N003 O27 Dy01 98.2(4) . .
N00R O26 Dy01 96.3(4) . .
C00K C008 C01C 109.0(6) . .
C00K C008 H00A 109.9 . .
C01C C008 H00A 109.9 . .
C00K C008 H00B 109.9 . .
C01C C008 H00B 109.9 . .
H00A C008 H00B 108.3 . .
O19 N009 O17 123.3(5) . .
O19 N009 O7 119.5(5) . .
O17 N009 O7 117.2(3) . .
N00W C00A C01K 108.9(6) . .
N00W C00A H00C 109.9 . .
C01K C00A H00C 109.9 . .
N00W C00A H00D 109.9 . .
C01K C00A H00D 109.9 . .
H00C C00A H00D 108.3 . .
N00U O25 Rb02 171.5(5) . .
C022 O4 H4C 107.2 . .
O20 N10 O22 121.1(5) . .
O20 N10 O5 119.5(5) . .
O22 N10 O5 119.4(5) . .
O20 N10 Rb02 65.8(3) . .
O22 N10 Rb02 63.8(3) . .
O5 N10 Rb02 147.4(3) . .
C010 C00F C022 107.8(5) . .
C010 C00F C6 109.0(6) . .
C022 C00F C6 109.4(5) . .
C010 C00F H00E 110.2 . .
C022 C00F H00E 110.2 . .
C6 C00F H00E 110.2 . .
N00R O24 Dy01 97.8(4) . .
C01T C00I C01H 109.5(5) . .
C01T C00I H00F 109.8 . .
C01H C00I H00F 109.8 . .
C01T C00I H00G 109.8 . .
C01H C00I H00G 109.8 . .
H00F C00I H00G 108.2 . .
O18 N00J O13 122.2(5) . .
O18 N00J O8 120.9(6) . .
O13 N00J O8 117.0(5) . .
C008 C00K C01Z 109.7(4) . .
C008 C00K C01K 108.4(5) . .
C01Z C00K C01K 109.4(5) . .
C008 C00K H00H 109.8 . .
C01Z C00K H00H 109.8 . .
C01K C00K H00H 109.8 . .
N10 O22 Rb02 94.9(3) . .
N00U O21 Dy01 98.4(4) . .
N10 O20 Rb02 92.9(3) . .
C00Y N00P C013 110.3(5) . .
C00Y N00P C00Z 109.4(6) . .
C013 N00P C00Z 109.5(5) . .
C00Y N00P H00O 109.2 . .
C013 N00P H00O 109.2 . .
C00Z N00P H00O 109.2 . .
O6 N00Q O16 120.4(5) . .
O6 N00Q O9 119.0(5) . .
O16 N00Q O9 120.5(5) . .
O6 N00Q Rb02 152.3(4) . .
O16 N00Q Rb02 64.8(3) . .
O9 N00Q Rb02 62.0(3) . .
O15 N00R O24 122.3(6) . .
O15 N00R O26 121.7(6) . .
O24 N00R O26 116.1(6) . .
O23 N00T O28 122.0(6) . .
O23 N00T O12 121.2(6) . .
O28 N00T O12 116.8(3) . .
O25 N00U O21 121.2(6) . .
O25 N00U O10 121.9(6) . .
O21 N00U O10 116.8(6) . .
O25 N00U Dy01 177.3(5) . .
O21 N00U Dy01 56.8(3) . .
O10 N00U Dy01 60.0(3) . .
C01E N00W C01C 109.9(5) . .
C01E N00W C00A 110.1(5) . .
C01C N00W C00A 109.7(5) . .
C01E N00W H00P 109.0 . .
C01C N00W H00P 109.0 . .
C00A N00W H00P 109.0 . .
N01P C00X C023 108.4(4) . .
N01P C00X H00I 110.0 . .
C023 C00X H00I 110.0 . .
N01P C00X H00J 110.0 . .
C023 C00X H00J 110.0 . .
H00I C00X H00J 108.4 . .
N00P C00Y C010 107.8(5) . .
N00P C00Y H00K 110.1 . .
C010 C00Y H00K 110.1 . .
N00P C00Y H00L 110.1 . .
C010 C00Y H00L 110.1 . .
H00K C00Y H00L 108.5 . .
C022 C00Z N00P 110.0(5) . .
C022 C00Z H00M 109.7 . .
N00P C00Z H00M 109.7 . .
C022 C00Z H00N 109.7 . .
N00P C00Z H00N 109.7 . .
H00M C00Z H00N 108.2 . .
C00F C010 C00Y 110.6(5) . .
C00F C010 H01A 109.5 . .
C00Y C010 H01A 109.5 . .
C00F C010 H01B 109.5 . .
C00Y C010 H01B 109.5 . .
H01A C010 H01B 108.1 . .
N00J O18 Rb02 168.1(5) . 1_655
N00P C013 C6 108.8(6) . .
N00P C013 H01C 109.9 . .
C6 C013 H01C 109.9 . .
N00P C013 H01D 109.9 . .
C6 C013 H01D 109.9 . .
H01C C013 H01D 108.3 . .
N009 O17 Dy01 95.2(3) . .
N00Q O16 Rb02 94.1(4) . .
N00R O15 Rb02 168.8(6) . 2_645
N01F C018 C01I 110.2(6) . .
N01F C018 H01E 109.6 . .
C01I C018 H01E 109.6 . .
N01F C018 H01F 109.6 . .
C01I C018 H01F 109.6 . .
H01E C018 H01F 108.1 . .
N003 O14 Rb02 166.0(6) . 2_745
N00J O13 Dy01 96.3(3) . .
C01I O3 H3C 111.8 . .
N00W C01C C008 110.5(5) . .
N00W C01C H01G 109.6 . .
C008 C01C H01G 109.6 . .
N00W C01C H01H 109.6 . .
C008 C01C H01H 109.6 . .
H01G C01C H01H 108.1 . .
N00T O12 Dy01 97.2(2) . .
N00W C01E C01Z 110.6(4) . .
N00W C01E H01I 109.5 . .
C01Z C01E H01I 109.5 . .
N00W C01E H01J 109.5 . .
C01Z C01E H01J 109.5 . .
H01I C01E H01J 108.1 . .
C01V N01F C018 112.5(7) . .
C01V N01F C01N 106.6(6) . .
C018 N01F C01N 109.1(6) . .
C01V N01F H01W 109.5 . .
C018 N01F H01W 109.5 . .
C01N N01F H01W 109.5 . .
N003 O11 Dy01 96.7(4) . .
C3 C01H C00I 110.5(5) . .
C3 C01H C023 107.4(5) . .
C00I C01H C023 108.4(5) . .
C3 C01H H01K 110.1 . .
C00I C01H H01K 110.1 . .
C023 C01H H01K 110.1 . .
O3 C01I C01O 112.8(6) . .
O3 C01I C018 107.7(8) . .
C01O C01I C018 108.2(6) . .
O3 C01I H01L 109.3 . .
C01O C01I H01L 109.3 . .
C018 C01I H01L 109.3 . .
C00A C01K C00K 109.9(6) . .
C00A C01K H01M 109.7 . .
C00K C01K H01M 109.7 . .
C00A C01K H01N 109.7 . .
C00K C01K H01N 109.7 . .
H01M C01K H01N 108.2 . .
N00U O10 Dy01 94.7(3) . .
C0AA C01N N01F 110.2(7) . .
C0AA C01N H01O 109.6 . .
N01F C01N H01O 109.6 . .
C0AA C01N H01P 109.6 . .
N01F C01N H01P 109.6 . .
H01O C01N H01P 108.1 . .
C0AA C01O C01I 110.7(7) . .
C0AA C01O C11 108.7(8) . .
C01I C01O C11 107.9(7) . .
C0AA C01O H01Q 109.8 . .
C01I C01O H01Q 109.8 . .
C11 C01O H01Q 109.8 . .
C01T N01P C00X 109.4(5) . .
C01T N01P C020 109.5(5) . .
C00X N01P C020 111.5(5) . .
C01T N01P H01X 108.8 . .
C00X N01P H01X 108.8 . .
C020 N01P H01X 108.8 . .
N00Q O9 Rb02 96.6(3) . .
N01P C01T C00I 110.4(5) . .
N01P C01T H01R 109.6 . .
C00I C01T H01R 109.6 . .
N01P C01T H01S 109.6 . .
C00I C01T H01S 109.6 . .
H01R C01T H01S 108.1 . .
N00J O8 Dy01 96.8(3) . .
N01F C01V C11 109.8(5) . .
N01F C01V H01T 109.7 . .
C11 C01V H01T 109.7 . .
N01F C01V H01U 109.7 . .
C11 C01V H01U 109.7 . .
H01T C01V H01U 108.2 . .
C01Z O2 H2C 109.6 . .
N009 O7 Dy01 99.0(3) . .
O2 C01Z C00K 109.9(4) . .
O2 C01Z C01E 111.4(4) . .
C00K C01Z C01E 107.3(4) . .
O2 C01Z H01V 109.4 . .
C00K C01Z H01V 109.4 . .
C01E C01Z H01V 109.4 . .
N01P C020 C3 110.1(4) . .
N01P C020 H02A 109.6 . .
C3 C020 H02A 109.7 . .
N01P C020 H02B 109.6 . .
C3 C020 H02B 109.6 . .
H02A C020 H02B 108.2 . .
O4 C022 C00Z 112.1(5) . .
O4 C022 C00F 109.4(5) . .
C00Z C022 C00F 109.0(5) . .
O4 C022 H02C 108.8 . .
C00Z C022 H02C 108.8 . .
C00F C022 H02C 108.8 . .
C01H C023 C00X 109.7(4) . .
C01H C023 H02D 109.7 . .
C00X C023 H02D 109.7 . .
C01H C023 H02E 109.7 . .
C00X C023 H02E 109.7 . .
H02D C023 H02E 108.2 . .
O1 C3 C01H 113.4(4) . .
O1 C3 C020 110.8(5) . .
C01H C3 C020 108.3(4) . .
O1 C3 H3A 108.1 . .
C01H C3 H3A 108.1 . .
C020 C3 H3A 108.1 . .
C01V C11 C01O 109.2(5) . .
C01V C11 H11A 109.8 . .
C01O C11 H11A 109.8 . .
C01V C11 H11B 109.8 . .
C01O C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
C3 O1 H1C 110.2 . .
C00F C6 C013 109.6(6) . .
C00F C6 H6A 109.7 . .
C013 C6 H6A 109.7 . .
C00F C6 H6B 109.7 . .
C013 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C01N C0AA C01O 108.9(7) . .
C01N C0AA H0AA 109.9 . .
C01O C0AA H0AA 109.9 . .
C01N C0AA H0AB 109.9 . .
C01O C0AA H0AB 109.9 . .
H0AA C0AA H0AB 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy01 O21 2.491(3) .
Dy01 O12 2.514(3) .
Dy01 O8 2.521(3) .
Dy01 O24 2.537(3) .
Dy01 O13 2.544(3) .
Dy01 O28 2.548(3) .
Dy01 O27 2.556(3) .
Dy01 O7 2.553(3) .
Dy01 O10 2.559(3) .
Dy01 O26 2.564(3) .
Dy01 O11 2.580(4) .
Dy01 O17 2.645(3) .
Rb02 O25 2.868(6) .
Rb02 O18 2.896(6) 1_455
Rb02 O14 2.930(6) 2_755
Rb02 O15 2.943(6) 2_655
Rb02 O9 3.015(4) .
Rb02 O22 3.053(5) .
Rb02 O16 3.077(5) .
Rb02 O20 3.098(5) .
Rb02 N00Q 3.393(5) .
Rb02 N10 3.391(5) .
N003 O14 1.207(7) .
N003 O27 1.257(8) .
N003 O11 1.270(8) .
O28 N00T 1.257(6) .
O26 N00R 1.267(8) .
C008 C00K 1.515(7) .
C008 C01C 1.507(8) .
C008 H00A 0.9700 .
C008 H00B 0.9700 .
N009 O19 1.239(5) .
N009 O17 1.239(6) .
N009 O7 1.266(6) .
C00A N00W 1.501(9) .
C00A C01K 1.513(8) .
C00A H00C 0.9700 .
C00A H00D 0.9700 .
O25 N00U 1.234(6) .
O4 C022 1.418(7) .
O4 H4C 0.8450 .
N10 O20 1.232(6) .
N10 O22 1.239(5) .
N10 O5 1.260(6) .
C00F C010 1.502(9) .
C00F C022 1.510(7) .
C00F C6 1.504(10) .
C00F H00E 0.9800 .
O24 N00R 1.260(8) .
O23 N00T 1.224(4) .
C00I C01T 1.495(8) .
C00I C01H 1.521(8) .
C00I H00F 0.9700 .
C00I H00G 0.9700 .
N00J O18 1.233(6) .
N00J O13 1.245(7) .
N00J O8 1.265(7) .
C00K C01Z 1.522(6) .
C00K C01K 1.527(8) .
C00K H00H 0.9800 .
O21 N00U 1.249(7) .
N00P C00Y 1.494(7) .
N00P C013 1.491(9) .
N00P C00Z 1.497(7) .
N00P H00O 0.9800 .
N00Q O6 1.244(6) .
N00Q O16 1.229(6) .
N00Q O9 1.249(6) .
N00R O15 1.211(6) .
N00T O12 1.266(6) .
N00U O10 1.261(8) .
N00W C01E 1.467(7) .
N00W C01C 1.487(8) .
N00W H00P 0.9800 .
C00X N01P 1.491(7) .
C00X C023 1.533(9) .
C00X H00I 0.9700 .
C00X H00J 0.9700 .
C00Y C010 1.524(9) .
C00Y H00K 0.9700 .
C00Y H00L 0.9700 .
C00Z C022 1.509(8) .
C00Z H00M 0.9700 .
C00Z H00N 0.9700 .
C010 H01A 0.9700 .
C010 H01B 0.9700 .
C013 C6 1.526(10) .
C013 H01C 0.9700 .
C013 H01D 0.9700 .
C018 N01F 1.451(9) .
C018 C01I 1.523(11) .
C018 H01E 0.9700 .
C018 H01F 0.9700 .
O3 C01I 1.410(10) .
O3 H3C 0.8461 .
C01C H01G 0.9700 .
C01C H01H 0.9700 .
C01E C01Z 1.550(7) .
C01E H01I 0.9700 .
C01E H01J 0.9700 .
N01F C01V 1.465(8) .
N01F C01N 1.523(10) .
N01F H01W 0.9800 .
C01H C3 1.522(7) .
C01H C023 1.527(7) .
C01H H01K 0.9800 .
C01I C01O 1.504(10) .
C01I H01L 0.9800 .
C01K H01M 0.9700 .
C01K H01N 0.9700 .
C01N C0AA 1.483(12) .
C01N H01O 0.9700 .
C01N H01P 0.9700 .
C01O C0AA 1.489(13) .
C01O C11 1.521(9) .
C01O H01Q 0.9800 .
N01P C01T 1.482(8) .
N01P C020 1.486(7) .
N01P H01X 0.9800 .
C01T H01R 0.9700 .
C01T H01S 0.9700 .
C01V C11 1.486(9) .
C01V H01T 0.9700 .
C01V H01U 0.9700 .
O2 C01Z 1.401(6) .
O2 H2C 0.8478 .
C01Z H01V 0.9800 .
C020 C3 1.535(8) .
C020 H02A 0.9700 .
C020 H02B 0.9700 .
C022 H02C 0.9800 .
C023 H02D 0.9700 .
C023 H02E 0.9700 .
C3 O1 1.426(6) .
C3 H3A 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O1 H1C 0.8449 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
