#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510464.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_4510464
loop_
_publ_author_name
'Zhang, Fengming'
'Yan, Pengfei'
'Zou, Xiaoyan'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Novel 3D Alkali--Lanthanide Heterometal--Organic Frameworks with
 Pyrazine-2,3,5,6-tetracarboxylic Acid: Synthesis, Structure, and
 Magnetism
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2014
_journal_paper_doi               10.1021/cg5001254
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C40 Ho5 N10 O50, 16(O), 5(K)'
_chemical_formula_sum            'C40 H52 Ho5 K5 N10 O66'
_chemical_formula_weight         2749.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.203(3)
_cell_length_b                   33.371(7)
_cell_length_c                   14.395(3)
_cell_measurement_reflns_used    45911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     7303(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.783
_exptl_absorpt_correction_T_max  0.5687
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+31.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4923
_reflns_number_total             6530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001254_si_003.cif
_cod_data_source_block           Ho
_cod_database_code               4510464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K2 K 0.78411(13) 0.04592(5) -0.18597(12) 0.0436(4) Uani 1 1 d .
O28 O 0.4755(10) 0.2500 0.5236(10) 0.139(6) Uani 1 2 d S
K1 K 0.75750(16) 0.2500 -0.18531(15) 0.0356(5) Uani 1 2 d S
C1 C 0.5018(4) 0.04929(18) 0.0116(4) 0.0143(12) Uani 1 1 d .
C2 C 0.4110(4) 0.04976(18) 0.0029(4) 0.0149(11) Uani 1 1 d .
C3 C 0.3962(4) 0.05067(18) 0.1626(4) 0.0165(12) Uani 1 1 d .
C4 C 0.4867(4) 0.05078(18) 0.1715(4) 0.0185(12) Uani 1 1 d .
C5 C 0.5678(4) 0.04813(18) -0.0676(4) 0.0176(12) Uani 1 1 d .
C6 C 0.5377(5) 0.0496(2) 0.2622(4) 0.0299(15) Uani 1 1 d .
C7 C 0.3613(4) 0.04956(18) -0.0893(4) 0.0161(12) Uani 1 1 d .
C8 C 0.3318(4) 0.0501(2) 0.2425(4) 0.0232(13) Uani 1 1 d .
C9 C 0.5819(4) 0.14936(15) 0.0110(4) 0.0118(12) Uani 1 1 d .
C10 C 0.4924(4) 0.14980(16) -0.0082(4) 0.0145(13) Uani 1 1 d .
C11 C 0.5214(4) 0.14751(16) -0.1646(4) 0.0137(12) Uani 1 1 d .
C12 C 0.6108(4) 0.14726(16) -0.1460(4) 0.0162(12) Uani 1 1 d .
C13 C 0.6232(4) 0.15029(16) 0.1077(4) 0.0168(13) Uani 1 1 d .
C14 C 0.4183(4) 0.14958(17) 0.0632(4) 0.0188(13) Uani 1 1 d .
C15 C 0.4801(5) 0.14486(19) -0.2611(4) 0.0228(14) Uani 1 1 d .
C16 C 0.6820(4) 0.14684(18) -0.2209(4) 0.0160(14) Uani 1 1 d .
C17 C 0.4585(5) 0.2500 0.1625(5) 0.0144(17) Uani 1 2 d S
C18 C 0.3721(5) 0.2500 0.1381(5) 0.0140(16) Uani 1 2 d S
C19 C 0.4089(6) 0.2500 -0.0166(5) 0.0148(17) Uani 1 2 d S
C20 C 0.4981(5) 0.2500 0.0071(5) 0.0105(16) Uani 1 2 d S
C21 C 0.4963(6) 0.2500 0.2609(6) 0.024(2) Uani 1 2 d S
C22 C 0.2966(6) 0.2500 0.2074(5) 0.0209(19) Uani 1 2 d S
C23 C 0.3759(5) 0.2500 -0.1159(5) 0.0139(17) Uani 1 2 d S
C24 C 0.5761(6) 0.2500 -0.0599(5) 0.0177(18) Uani 1 2 d S
Ho1 Ho 0.702007(17) 0.051047(8) 0.112400(18) 0.01602(9) Uani 1 1 d .
Ho2 Ho 0.303950(18) 0.150804(7) -0.129560(19) 0.01547(9) Uani 1 1 d .
Ho3 Ho 0.67912(2) 0.2500 0.14009(3) 0.01456(10) Uani 1 2 d S
K3 K 0.23297(14) 0.14305(5) 0.19068(12) 0.0469(5) Uani 1 1 d .
N1 N 0.5386(3) 0.05024(15) 0.0960(3) 0.0152(10) Uani 1 1 d .
N2 N 0.3586(3) 0.05021(15) 0.0784(3) 0.0191(11) Uani 1 1 d .
N3 N 0.4637(3) 0.14863(13) -0.0964(3) 0.0151(11) Uani 1 1 d .
N4 N 0.6417(3) 0.14781(14) -0.0582(3) 0.0168(11) Uani 1 1 d .
N5 N 0.5220(5) 0.2500 0.0962(4) 0.0138(14) Uani 1 2 d S
N6 N 0.3465(5) 0.2500 0.0479(4) 0.0154(15) Uani 1 2 d S
O1 O 0.6481(3) 0.04828(14) -0.0421(3) 0.0240(10) Uani 1 1 d .
O2 O 0.5389(3) 0.04730(15) -0.1475(3) 0.0323(11) Uani 1 1 d .
O3 O 0.6203(3) 0.04971(15) 0.2547(3) 0.0305(11) Uani 1 1 d .
O4 O 0.4956(4) 0.0487(2) 0.3352(3) 0.0522(16) Uani 1 1 d .
O5 O 0.3413(3) 0.08267(12) -0.1227(3) 0.0268(10) Uani 1 1 d .
O6 O 0.3410(3) 0.01617(13) -0.1216(3) 0.0297(11) Uani 1 1 d .
O7 O 0.3131(3) 0.08202(14) 0.2842(3) 0.0290(11) Uani 1 1 d .
O8 O 0.2935(4) 0.01800(14) 0.2588(4) 0.0375(12) Uani 1 1 d .
O9 O 0.3417(3) 0.15053(13) 0.0286(3) 0.0229(10) Uani 1 1 d .
O10 O 0.4376(3) 0.14734(14) 0.1460(3) 0.0310(12) Uani 1 1 d .
O11 O 0.3968(3) 0.14454(13) -0.2613(3) 0.0239(10) Uani 1 1 d .
O12 O 0.5285(3) 0.14290(17) -0.3298(3) 0.0399(13) Uani 1 1 d .
O13 O 0.6511(3) 0.11727(12) 0.1368(3) 0.0232(9) Uani 1 1 d .
O14 O 0.6263(3) 0.18286(12) 0.1487(3) 0.0234(9) Uani 1 1 d .
O15 O 0.7165(3) 0.11445(13) -0.2421(3) 0.0292(10) Uani 1 1 d .
O16 O 0.7056(3) 0.17948(13) -0.2551(3) 0.0299(11) Uani 1 1 d .
O17 O 0.6510(4) 0.2500 -0.0213(4) 0.0200(13) Uani 1 2 d S
O18 O 0.5595(4) 0.2500 -0.1433(4) 0.0312(16) Uani 1 2 d S
O19 O 0.5788(4) 0.2500 0.2672(4) 0.0192(13) Uani 1 2 d S
O20 O 0.4423(5) 0.2500 0.3263(4) 0.053(2) Uani 1 2 d SU
O21 O 0.2670(3) 0.21744(13) 0.2337(3) 0.0305(11) Uani 1 1 d .
O22 O 0.3592(3) 0.21667(12) -0.1527(3) 0.0216(9) Uani 1 1 d .
O23 O 0.8207(4) 0.01406(18) 0.0488(4) 0.0519(16) Uani 1 1 d .
O24 O 0.7888(3) 0.09532(16) 0.0097(4) 0.0427(13) Uani 1 1 d .
O25 O 0.1746(3) 0.11996(16) -0.0674(4) 0.0412(13) Uani 1 1 d .
O26 O 0.2063(4) 0.20059(16) -0.0536(4) 0.0455(13) Uani 1 1 d .
O27 O 0.7905(3) 0.20618(16) 0.0788(3) 0.0399(12) Uani 1 1 d .
O29 O 0.8608(5) 0.1961(2) -0.0898(4) 0.076(2) Uani 1 1 d .
O30 O 0.4219(8) 0.1536(3) 0.3371(6) 0.113(4) Uani 1 1 d .
O31 O 0.4653(6) 0.1048(3) 0.4984(7) 0.118(3) Uani 1 1 d .
O32 O 0.9344(6) 0.0235(3) -0.0889(6) 0.104(3) Uani 1 1 d .
O33 O 0.1785(4) 0.0705(3) 0.0719(5) 0.105(3) Uani 1 1 d .
O34 O 0.1011(5) 0.1853(2) 0.1013(5) 0.081(2) Uani 1 1 d .
O35 O 0.5984(4) 0.04906(18) 0.6652(4) 0.0544(15) Uani 1 1 d .
O36 O 0.5933(7) 0.2500 -0.3347(5) 0.063(3) Uani 1 2 d S
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'
K K 0.2009 0.2494 '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
O15 K2 O8 113.75(17) . 5_655
O15 K2 O32 135.1(2) . .
O8 K2 O32 110.3(2) 5_655 .
O15 K2 O1 85.30(14) . .
O8 K2 O1 89.26(14) 5_655 .
O32 K2 O1 103.4(2) . .
O15 K2 O6 96.53(14) . 6_655
O8 K2 O6 60.54(14) 5_655 6_655
O32 K2 O6 97.8(2) . 6_655
O1 K2 O6 147.85(14) . 6_655
O15 K2 O5 59.97(13) . 6_655
O8 K2 O5 95.20(14) 5_655 6_655
O32 K2 O5 108.6(2) . 6_655
O1 K2 O5 143.72(14) . 6_655
O6 K2 O5 41.89(11) 6_655 6_655
O15 K2 O24 80.50(14) . .
O8 K2 O24 139.17(15) 5_655 .
O32 K2 O24 71.6(2) . .
O1 K2 O24 52.52(13) . .
O6 K2 O24 159.49(14) 6_655 .
O5 K2 O24 123.63(13) 6_655 .
O15 K2 C7 79.28(14) . 6_655
O8 K2 C7 78.96(15) 5_655 6_655
O32 K2 C7 101.6(2) . 6_655
O1 K2 C7 154.72(14) . 6_655
O6 K2 C7 21.06(13) 6_655 6_655
O5 K2 C7 21.11(12) 6_655 6_655
O24 K2 C7 141.75(15) . 6_655
O15 K2 Ho1 117.37(11) . 2_654
O8 K2 Ho1 32.90(10) 5_655 2_654
O32 K2 Ho1 95.45(19) . 2_654
O1 K2 Ho1 121.74(10) . 2_654
O6 K2 Ho1 31.05(8) 6_655 2_654
O5 K2 Ho1 72.05(8) 6_655 2_654
O24 K2 Ho1 161.79(10) . 2_654
C7 K2 Ho1 51.91(10) 6_655 2_654
O15 K2 Ho2 31.98(10) . 6_655
O8 K2 Ho2 115.53(12) 5_655 6_655
O32 K2 Ho2 117.4(2) . 6_655
O1 K2 Ho2 116.97(10) . 6_655
O6 K2 Ho2 72.14(9) 6_655 6_655
O5 K2 Ho2 30.81(8) 6_655 6_655
O24 K2 Ho2 96.74(10) . 6_655
C7 K2 Ho2 51.83(10) 6_655 6_655
Ho1 K2 Ho2 100.69(4) 2_654 6_655
O15 K2 Ho1 98.77(10) . .
O8 K2 Ho1 106.62(11) 5_655 .
O32 K2 Ho1 75.96(17) . .
O1 K2 Ho1 28.75(8) . .
O6 K2 Ho1 163.27(10) 6_655 .
O5 K2 Ho1 154.76(9) 6_655 .
O24 K2 Ho1 32.74(9) . .
C7 K2 Ho1 174.38(11) 6_655 .
Ho1 K2 Ho1 132.99(4) 2_654 .
Ho2 K2 Ho1 124.56(4) 6_655 .
O16 K1 O16 123.0(2) . 8_565
O16 K1 O29 158.3(2) . 8_565
O16 K1 O29 77.37(19) 8_565 8_565
O16 K1 O29 77.37(19) . .
O16 K1 O29 158.3(2) 8_565 .
O29 K1 O29 81.5(3) 8_565 .
O16 K1 O17 98.21(12) . .
O16 K1 O17 98.21(12) 8_565 .
O29 K1 O17 84.88(17) 8_565 .
O29 K1 O17 84.88(17) . .
O16 K1 O22 62.35(12) . 6_655
O16 K1 O22 100.68(13) 8_565 6_655
O29 K1 O22 109.57(19) 8_565 6_655
O29 K1 O22 81.53(15) . 6_655
O17 K1 O22 158.31(8) . 6_655
O16 K1 O22 100.68(13) . 3_554
O16 K1 O22 62.35(12) 8_565 3_554
O29 K1 O22 81.53(15) 8_565 3_554
O29 K1 O22 109.57(19) . 3_554
O17 K1 O22 158.31(8) . 3_554
O22 K1 O22 43.35(15) 6_655 3_554
O16 K1 O18 77.60(12) . .
O16 K1 O18 77.60(12) 8_565 .
O29 K1 O18 117.42(19) 8_565 .
O29 K1 O18 117.42(19) . .
O17 K1 O18 44.20(16) . .
O22 K1 O18 131.00(15) 6_655 .
O22 K1 O18 131.00(15) 3_554 .
O16 K1 O36 62.09(12) . .
O16 K1 O36 62.09(12) 8_565 .
O29 K1 O36 139.25(17) 8_565 .
O29 K1 O36 139.25(17) . .
O17 K1 O36 96.3(2) . .
O22 K1 O36 83.30(18) 6_655 .
O22 K1 O36 83.30(18) 3_554 .
O18 K1 O36 52.1(2) . .
O16 K1 C24 87.66(13) . .
O16 K1 C24 87.66(13) 8_565 .
O29 K1 C24 101.74(19) 8_565 .
O29 K1 C24 101.74(19) . .
O17 K1 C24 22.34(19) . .
O22 K1 C24 148.63(14) 6_655 .
O22 K1 C24 148.63(14) 3_554 .
O18 K1 C24 21.85(18) . .
O36 K1 C24 74.0(2) . .
O16 K1 C23 80.75(12) . 6_655
O16 K1 C23 80.75(12) 8_565 6_655
O29 K1 C23 96.83(18) 8_565 6_655
O29 K1 C23 96.83(18) . 6_655
O17 K1 C23 177.7(2) . 6_655
O22 K1 C23 21.72(8) 6_655 6_655
O22 K1 C23 21.72(8) 3_554 6_655
O18 K1 C23 133.53(19) . 6_655
O36 K1 C23 81.4(2) . 6_655
C24 K1 C23 155.4(2) . 6_655
O16 K1 Ho2 119.44(12) . 3_554
O16 K1 Ho2 30.77(10) 8_565 3_554
O29 K1 Ho2 73.36(13) 8_565 3_554
O29 K1 Ho2 135.80(19) . 3_554
O17 K1 Ho2 127.08(4) . 3_554
O22 K1 Ho2 73.77(8) 6_655 3_554
O22 K1 Ho2 32.10(8) 3_554 3_554
O18 K1 Ho2 106.42(8) . 3_554
O36 K1 Ho2 73.76(10) . 3_554
C24 K1 Ho2 118.43(8) . 3_554
C23 K1 Ho2 52.34(4) 6_655 3_554
N1 C1 C2 119.9(5) . .
N1 C1 C5 114.0(5) . .
C2 C1 C5 126.1(5) . .
N2 C2 C1 121.1(5) . .
N2 C2 C7 114.0(5) . .
C1 C2 C7 124.9(5) . .
N2 C3 C4 120.6(5) . .
N2 C3 C8 114.3(5) . .
C4 C3 C8 125.1(5) . .
N1 C4 C3 120.6(5) . .
N1 C4 C6 113.2(5) . .
C3 C4 C6 126.1(5) . .
O2 C5 O1 127.7(5) . .
O2 C5 C1 117.8(5) . .
O1 C5 C1 114.5(5) . .
O4 C6 O3 126.3(6) . .
O4 C6 C4 117.9(6) . .
O3 C6 C4 115.8(6) . .
O5 C7 O6 126.2(5) . .
O5 C7 C2 117.0(5) . .
O6 C7 C2 116.8(5) . .
O5 C7 K2 65.4(3) . 6
O6 C7 K2 62.2(3) . 6
C2 C7 K2 170.1(4) . 6
O8 C8 O7 122.4(6) . .
O8 C8 C3 117.2(6) . .
O7 C8 C3 120.1(6) . .
O8 C8 Ho1 63.3(3) . 6_556
O7 C8 Ho1 59.2(3) . 6_556
C3 C8 Ho1 176.8(4) . 6_556
O8 C8 K3 126.9(5) . .
O7 C8 K3 42.2(3) . .
C3 C8 K3 96.0(4) . .
Ho1 C8 K3 81.49(16) 6_556 .
N4 C9 C10 120.8(5) . .
N4 C9 C13 113.4(5) . .
C10 C9 C13 125.7(5) . .
N3 C10 C9 120.5(5) . .
N3 C10 C14 113.4(5) . .
C9 C10 C14 126.1(5) . .
N3 C11 C12 120.7(5) . .
N3 C11 C15 113.9(5) . .
C12 C11 C15 125.3(5) . .
N4 C12 C11 121.4(5) . .
N4 C12 C16 114.6(5) . .
C11 C12 C16 124.0(5) . .
O14 C13 O13 127.0(6) . .
O14 C13 C9 117.8(5) . .
O13 C13 C9 115.2(5) . .
O14 C13 K3 68.5(3) . 6_656
O13 C13 K3 58.7(3) . 6_656
C9 C13 K3 172.3(4) . 6_656
O10 C14 O9 127.0(6) . .
O10 C14 C10 118.5(6) . .
O9 C14 C10 114.5(5) . .
O10 C14 K3 70.6(4) . .
O9 C14 K3 56.4(3) . .
C10 C14 K3 170.1(4) . .
O12 C15 O11 126.4(6) . .
O12 C15 C11 119.2(6) . .
O11 C15 C11 114.4(5) . .
O15 C16 O16 122.8(5) . .
O15 C16 C12 118.8(5) . .
O16 C16 C12 118.3(5) . .
O15 C16 Ho2 65.1(3) . 6_655
O16 C16 Ho2 58.2(3) . 6_655
C12 C16 Ho2 174.6(4) . 6_655
N5 C17 C18 120.3(7) . .
N5 C17 C21 112.6(7) . .
C18 C17 C21 127.1(7) . .
N6 C18 C17 121.6(7) . .
N6 C18 C22 114.3(7) . .
C17 C18 C22 124.0(7) . .
N6 C19 C20 121.5(7) . .
N6 C19 C23 115.0(7) . .
C20 C19 C23 123.5(7) . .
N5 C20 C19 119.9(7) . .
N5 C20 C24 113.4(7) . .
C19 C20 C24 126.8(7) . .
O20 C21 O19 127.0(8) . .
O20 C21 C17 116.8(8) . .
O19 C21 C17 116.2(7) . .
O21 C22 O21 123.2(9) 8_565 .
O21 C22 C18 118.4(4) 8_565 .
O21 C22 C18 118.4(4) . .
O21 C22 Ho3 62.1(4) 8_565 6_556
O21 C22 Ho3 62.1(4) . 6_556
C18 C22 Ho3 170.1(6) . 6_556
O22 C23 O22 124.3(7) . 8_565
O22 C23 C19 117.6(4) . .
O22 C23 C19 117.6(4) 8_565 .
O22 C23 K1 62.4(4) . 6
O22 C23 K1 62.4(4) 8_565 6
C19 C23 K1 167.2(5) . 6
O18 C24 O17 127.8(8) . .
O18 C24 C20 117.3(8) . .
O17 C24 C20 114.9(7) . .
O18 C24 K1 68.6(5) . .
O17 C24 K1 59.2(4) . .
C20 C24 K1 174.1(5) . .
O6 Ho1 O13 142.66(16) 5_655 .
O6 Ho1 O23 74.6(2) 5_655 .
O13 Ho1 O23 142.40(19) . .
O6 Ho1 O1 85.36(15) 5_655 .
O13 Ho1 O1 93.56(15) . .
O23 Ho1 O1 83.16(18) . .
O6 Ho1 O3 77.83(17) 5_655 .
O13 Ho1 O3 73.82(16) . .
O23 Ho1 O3 135.65(19) . .
O1 Ho1 O3 128.43(15) . .
O6 Ho1 O24 139.09(18) 5_655 .
O13 Ho1 O24 72.86(17) . .
O23 Ho1 O24 71.0(2) . .
O1 Ho1 O24 69.34(17) . .
O3 Ho1 O24 143.06(18) . .
O6 Ho1 O7 123.81(15) 5_655 6_656
O13 Ho1 O7 75.20(15) . 6_656
O23 Ho1 O7 86.01(19) . 6_656
O1 Ho1 O7 144.62(15) . 6_656
O3 Ho1 O7 81.22(15) . 6_656
O24 Ho1 O7 75.29(17) . 6_656
O6 Ho1 N1 73.57(16) 5_655 .
O13 Ho1 N1 72.46(15) . .
O23 Ho1 N1 135.70(18) . .
O1 Ho1 N1 64.33(14) . .
O3 Ho1 N1 64.18(15) . .
O24 Ho1 N1 118.78(16) . .
O7 Ho1 N1 137.72(16) 6_656 .
O6 Ho1 O8 72.47(15) 5_655 6_656
O13 Ho1 O8 118.12(15) . 6_656
O23 Ho1 O8 69.0(2) . 6_656
O1 Ho1 O8 147.97(16) . 6_656
O3 Ho1 O8 69.86(17) . 6_656
O24 Ho1 O8 113.53(17) . 6_656
O7 Ho1 O8 51.37(14) 6_656 6_656
N1 Ho1 O8 127.10(16) . 6_656
O6 Ho1 C8 98.08(17) 5_655 6_656
O13 Ho1 C8 97.27(17) . 6_656
O23 Ho1 C8 75.69(19) . 6_656
O1 Ho1 C8 156.72(16) . 6_656
O3 Ho1 C8 74.58(16) . 6_656
O24 Ho1 C8 94.28(18) . 6_656
O7 Ho1 C8 25.77(17) 6_656 6_656
N1 Ho1 C8 138.75(17) . 6_656
O8 Ho1 C8 25.62(17) 6_656 6_656
O6 Ho1 K3 133.88(11) 5_655 6_656
O13 Ho1 K3 41.87(10) . 6_656
O23 Ho1 K3 123.74(15) . 6_656
O1 Ho1 K3 134.35(11) . 6_656
O3 Ho1 K3 59.69(12) . 6_656
O24 Ho1 K3 84.67(14) . 6_656
O7 Ho1 K3 38.18(11) 6_656 6_656
N1 Ho1 K3 100.54(12) . 6_656
O8 Ho1 K3 76.48(11) 6_656 6_656
C8 Ho1 K3 55.99(13) 6_656 6_656
O6 Ho1 K2 42.54(11) 5_655 2_655
O13 Ho1 K2 127.67(11) . 2_655
O23 Ho1 K2 80.41(16) . 2_655
O1 Ho1 K2 127.81(12) . 2_655
O3 Ho1 K2 56.02(12) . 2_655
O24 Ho1 K2 144.83(12) . 2_655
O7 Ho1 K2 82.90(11) 6_656 2_655
N1 Ho1 K2 95.92(11) . 2_655
O8 Ho1 K2 34.17(11) 6_656 2_655
C8 Ho1 K2 58.27(14) 6_656 2_655
K3 Ho1 K2 95.04(4) 6_656 2_655
O5 Ho2 O9 84.06(15) . .
O5 Ho2 O11 78.70(16) . .
O9 Ho2 O11 128.99(15) . .
O5 Ho2 O22 144.77(16) . .
O9 Ho2 O22 93.04(14) . .
O11 Ho2 O22 76.07(15) . .
O5 Ho2 O25 76.50(18) . .
O9 Ho2 O25 80.60(17) . .
O11 Ho2 O25 138.55(17) . .
O22 Ho2 O25 137.78(17) . .
O5 Ho2 O16 124.00(14) . 6
O9 Ho2 O16 144.52(16) . 6
O11 Ho2 O16 81.62(16) . 6
O22 Ho2 O16 75.96(15) . 6
O25 Ho2 O16 85.38(17) . 6
O5 Ho2 N3 74.09(15) . .
O9 Ho2 N3 64.73(15) . .
O11 Ho2 N3 64.43(15) . .
O22 Ho2 N3 72.99(15) . .
O25 Ho2 N3 136.16(17) . .
O16 Ho2 N3 138.28(16) 6 .
O5 Ho2 O26 140.84(17) . .
O9 Ho2 O26 73.85(17) . .
O11 Ho2 O26 140.05(17) . .
O22 Ho2 O26 69.75(17) . .
O25 Ho2 O26 68.39(18) . .
O16 Ho2 O26 70.69(18) 6 .
N3 Ho2 O26 121.44(17) . .
O5 Ho2 O15 72.48(14) . 6
O9 Ho2 O15 144.95(15) . 6
O11 Ho2 O15 72.11(16) . 6
O22 Ho2 O15 121.13(14) . 6
O25 Ho2 O15 69.01(17) . 6
O16 Ho2 O15 51.60(14) 6 6
N3 Ho2 O15 129.05(15) . 6
O26 Ho2 O15 108.77(17) . 6
O5 Ho2 C16 98.31(16) . 6
O9 Ho2 C16 153.27(16) . 6
O11 Ho2 C16 77.21(15) . 6
O22 Ho2 C16 99.63(16) . 6
O25 Ho2 C16 74.18(17) . 6
O16 Ho2 C16 25.88(15) 6 6
N3 Ho2 C16 141.62(16) . 6
O26 Ho2 C16 88.53(18) . 6
O15 Ho2 C16 25.83(15) 6 6
O5 Ho2 K1 144.14(11) . 6
O9 Ho2 K1 130.01(11) . 6
O11 Ho2 K1 70.77(11) . 6
O22 Ho2 K1 42.31(10) . 6
O25 Ho2 K1 115.29(13) . 6
O16 Ho2 K1 34.31(11) 6 6
N3 Ho2 K1 107.61(11) . 6
O26 Ho2 K1 70.12(13) . 6
O15 Ho2 K1 80.44(10) 6 6
C16 Ho2 K1 57.36(12) 6 6
O5 Ho2 K2 43.23(11) . 6
O9 Ho2 K2 126.75(11) . 6
O11 Ho2 K2 59.26(11) . 6
O22 Ho2 K2 132.44(10) . 6
O25 Ho2 K2 80.06(14) . 6
O16 Ho2 K2 81.89(10) 6 6
N3 Ho2 K2 99.21(11) . 6
O26 Ho2 K2 139.17(14) . 6
O15 Ho2 K2 32.75(10) 6 6
C16 Ho2 K2 57.45(12) 6 6
K1 Ho2 K2 103.09(4) 6 6
O17 Ho3 O19 129.8(2) . .
O17 Ho3 O14 89.42(11) . .
O19 Ho3 O14 75.19(11) . .
O17 Ho3 O14 89.42(11) . 8_565
O19 Ho3 O14 75.19(11) . 8_565
O14 Ho3 O14 140.1(2) . 8_565
O17 Ho3 O27 76.49(16) . 8_565
O19 Ho3 O27 137.12(14) . 8_565
O14 Ho3 O27 145.88(17) . 8_565
O14 Ho3 O27 71.65(17) 8_565 8_565
O17 Ho3 O27 76.49(16) . .
O19 Ho3 O27 137.12(14) . .
O14 Ho3 O27 71.65(17) . .
O14 Ho3 O27 145.88(17) 8_565 .
O27 Ho3 O27 74.9(3) 8_565 .
O17 Ho3 N5 64.8(2) . .
O19 Ho3 N5 65.0(2) . .
O14 Ho3 N5 71.77(10) . .
O14 Ho3 N5 71.77(10) 8_565 .
O27 Ho3 N5 125.94(16) 8_565 .
O27 Ho3 N5 125.94(16) . .
O17 Ho3 O21 144.13(15) . 3
O19 Ho3 O21 77.53(17) . 3
O14 Ho3 O21 123.39(14) . 3
O14 Ho3 O21 74.60(14) 8_565 3
O27 Ho3 O21 68.09(16) 8_565 3
O27 Ho3 O21 98.88(17) . 3
N5 Ho3 O21 134.55(16) . 3
O17 Ho3 O21 144.13(15) . 6_656
O19 Ho3 O21 77.53(17) . 6_656
O14 Ho3 O21 74.60(14) . 6_656
O14 Ho3 O21 123.39(14) 8_565 6_656
O27 Ho3 O21 98.88(17) 8_565 6_656
O27 Ho3 O21 68.09(16) . 6_656
N5 Ho3 O21 134.55(16) . 6_656
O21 Ho3 O21 51.4(2) 3 6_656
O17 Ho3 C22 151.3(2) . 6_656
O19 Ho3 C22 78.9(2) . 6_656
O14 Ho3 C22 99.94(11) . 6_656
O14 Ho3 C22 99.94(11) 8_565 6_656
O27 Ho3 C22 80.82(18) 8_565 6_656
O27 Ho3 C22 80.82(18) . 6_656
N5 Ho3 C22 143.9(2) . 6_656
O21 Ho3 C22 25.86(10) 3 6_656
O21 Ho3 C22 25.86(10) 6_656 6_656
O17 Ho3 K3 125.34(3) . 3
O19 Ho3 K3 72.16(8) . 3
O14 Ho3 K3 142.84(10) . 3
O14 Ho3 K3 43.22(10) 8_565 3
O27 Ho3 K3 65.10(13) 8_565 3
O27 Ho3 K3 124.43(14) . 3
N5 Ho3 K3 108.76(8) . 3
O21 Ho3 K3 31.40(10) 3 3
O21 Ho3 K3 81.42(10) 6_656 3
C22 Ho3 K3 56.83(5) 6_656 3
O17 Ho3 K3 125.34(3) . 6_656
O19 Ho3 K3 72.16(8) . 6_656
O14 Ho3 K3 43.22(10) . 6_656
O14 Ho3 K3 142.84(10) 8_565 6_656
O27 Ho3 K3 124.43(14) 8_565 6_656
O27 Ho3 K3 65.10(13) . 6_656
N5 Ho3 K3 108.76(8) . 6_656
O21 Ho3 K3 81.42(10) 3 6_656
O21 Ho3 K3 31.40(10) 6_656 6_656
C22 Ho3 K3 56.83(5) 6_656 6_656
K3 Ho3 K3 108.49(5) 3 6_656
O21 K3 O7 120.30(17) . .
O21 K3 O34 76.6(2) . .
O7 K3 O34 158.9(2) . .
O21 K3 O9 89.76(14) . .
O7 K3 O9 102.05(14) . .
O34 K3 O9 89.71(18) . .
O21 K3 O13 99.42(13) . 6_556
O7 K3 O13 63.19(13) . 6_556
O34 K3 O13 103.75(19) . 6_556
O9 K3 O13 165.11(14) . 6_556
O21 K3 O33 158.95(17) . .
O7 K3 O33 78.87(17) . .
O34 K3 O33 87.0(2) . .
O9 K3 O33 76.82(15) . .
O13 K3 O33 97.26(15) 6_556 .
O21 K3 O14 61.49(13) . 6_556
O7 K3 O14 100.62(13) . 6_556
O34 K3 O14 75.58(16) . 6_556
O9 K3 O14 149.82(13) . 6_556
O13 K3 O14 43.18(12) 6_556 6_556
O33 K3 O14 127.33(16) . 6_556
O21 K3 O10 79.12(14) . .
O7 K3 O10 72.32(13) . .
O34 K3 O10 126.3(2) . .
O9 K3 O10 42.98(12) . .
O13 K3 O10 127.20(14) 6_556 .
O33 K3 O10 100.75(16) . .
O14 K3 O10 129.72(13) 6_556 .
O21 K3 C13 79.93(14) . 6_556
O7 K3 C13 81.33(14) . 6_556
O34 K3 C13 90.29(18) . 6_556
O9 K3 C13 169.40(15) . 6_556
O13 K3 C13 21.58(12) 6_556 6_556
O33 K3 C13 113.76(16) . 6_556
O14 K3 C13 21.63(12) 6_556 6_556
O10 K3 C13 131.15(15) . 6_556
O21 K3 C14 84.37(15) . .
O7 K3 C14 86.77(15) . .
O34 K3 C14 108.6(2) . .
O9 K3 C14 21.57(14) . .
O13 K3 C14 147.37(16) 6_556 .
O33 K3 C14 88.48(16) . .
O14 K3 C14 144.15(14) 6_556 .
O10 K3 C14 21.41(14) . .
C13 K3 C14 151.90(17) 6_556 .
O21 K3 C8 134.59(17) . .
O7 K3 C8 17.97(13) . .
O34 K3 C8 148.8(2) . .
O9 K3 C8 90.18(14) . .
O13 K3 C8 75.02(13) 6_556 .
O33 K3 C8 62.62(17) . .
O14 K3 C8 116.05(13) 6_556 .
O10 K3 C8 70.46(14) . .
C13 K3 C8 95.30(14) 6_556 .
C14 K3 C8 79.39(15) . .
O21 K3 Ho1 123.83(11) . 6_556
O7 K3 Ho1 34.15(9) . 6_556
O34 K3 Ho1 127.18(18) . 6_556
O9 K3 Ho1 132.53(10) . 6_556
O13 K3 Ho1 32.91(8) 6_556 6_556
O33 K3 Ho1 76.69(12) . 6_556
O14 K3 Ho1 75.71(8) 6_556 6_556
O10 K3 Ho1 106.18(10) . 6_556
C13 K3 Ho1 54.13(10) 6_556 6_556
C14 K3 Ho1 120.53(12) . 6_556
C8 K3 Ho1 42.52(10) . 6_556
C1 N1 C4 119.3(5) . .
C1 N1 Ho1 120.2(4) . .
C4 N1 Ho1 120.6(4) . .
C3 N2 C2 118.5(5) . .
C11 N3 C10 119.2(5) . .
C11 N3 Ho2 120.7(4) . .
C10 N3 Ho2 120.0(4) . .
C9 N4 C12 117.3(5) . .
C20 N5 C17 118.9(7) . .
C20 N5 Ho3 120.6(5) . .
C17 N5 Ho3 120.5(5) . .
C19 N6 C18 117.7(7) . .
C5 O1 Ho1 127.0(4) . .
C5 O1 K2 118.2(3) . .
Ho1 O1 K2 114.83(16) . .
C6 O3 Ho1 126.1(4) . .
C7 O5 Ho2 159.6(4) . .
C7 O5 K2 93.5(3) . 6
Ho2 O5 K2 105.96(15) . 6
C7 O6 Ho1 154.9(4) . 5_655
C7 O6 K2 96.7(3) . 6
Ho1 O6 K2 106.41(15) 5_655 6
C8 O7 Ho1 95.0(4) . 6_556
C8 O7 K3 119.9(4) . .
Ho1 O7 K3 107.66(16) 6_556 .
C8 O8 Ho1 91.1(4) . 6_556
C8 O8 K2 145.8(4) . 5_655
Ho1 O8 K2 112.93(18) 6_556 5_655
C14 O9 Ho2 127.3(4) . .
C14 O9 K3 102.0(4) . .
Ho2 O9 K3 130.37(19) . .
C14 O10 K3 88.0(4) . .
C15 O11 Ho2 126.3(4) . .
C13 O13 Ho1 152.0(4) . .
C13 O13 K3 99.8(3) . 6_656
Ho1 O13 K3 105.23(15) . 6_656
C13 O14 Ho3 144.5(4) . .
C13 O14 K3 89.9(3) . 6_656
Ho3 O14 K3 105.26(14) . 6_656
C16 O15 Ho2 89.1(3) . 6_655
C16 O15 K2 147.8(4) . .
Ho2 O15 K2 115.26(17) 6_655 .
C16 O16 Ho2 95.9(3) . 6_655
C16 O16 K1 134.7(4) . .
Ho2 O16 K1 114.91(18) 6_655 .
C24 O17 Ho3 126.4(5) . .
C24 O17 K1 98.5(5) . .
Ho3 O17 K1 135.1(2) . .
C24 O18 K1 89.5(5) . .
C21 O19 Ho3 125.7(5) . .
C22 O21 Ho3 92.0(4) . 6_556
C22 O21 K3 146.7(5) . .
Ho3 O21 K3 118.62(17) 6_556 .
C23 O22 Ho2 146.1(4) . .
C23 O22 K1 95.9(4) . 6
Ho2 O22 K1 105.59(14) . 6
Ho1 O24 K2 101.68(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K2 O15 2.635(5) .
K2 O8 2.654(5) 5_655
K2 O32 2.781(10) .
K2 O1 2.928(4) .
K2 O6 3.067(5) 6_655
K2 O5 3.137(5) 6_655
K2 O24 3.264(6) .
K2 C7 3.443(6) 6_655
K2 Ho1 4.3519(18) 2_654
K2 Ho2 4.4038(18) 6_655
K2 Ho1 4.4760(19) .
K1 O16 2.678(5) .
K1 O16 2.678(5) 8_565
K1 O29 2.756(7) 8_565
K1 O29 2.756(7) .
K1 O17 2.862(6) .
K1 O22 3.011(5) 6_655
K1 O22 3.011(5) 3_554
K1 O18 3.070(7) .
K1 O36 3.295(10) .
K1 C24 3.297(9) .
K1 C23 3.380(8) 6_655
K1 Ho2 4.3080(15) 3_554
C1 N1 1.338(7) .
C1 C2 1.385(8) .
C1 C5 1.520(8) .
C2 N2 1.348(7) .
C2 C7 1.528(8) .
C3 N2 1.341(8) .
C3 C4 1.381(9) .
C3 C8 1.511(8) .
C4 N1 1.343(7) .
C4 C6 1.519(8) .
C5 O2 1.231(7) .
C5 O1 1.275(7) .
C6 O4 1.231(8) .
C6 O3 1.260(8) .
C7 O5 1.243(7) .
C7 O6 1.246(7) .
C7 K2 3.443(6) 6
C8 O8 1.243(8) .
C8 O7 1.254(8) .
C8 Ho1 2.873(6) 6_556
C8 K3 3.525(7) .
C9 N4 1.349(8) .
C9 C10 1.390(9) .
C9 C13 1.527(8) .
C10 N3 1.343(8) .
C10 C14 1.525(8) .
C11 N3 1.317(8) .
C11 C12 1.385(9) .
C11 C15 1.528(8) .
C12 N4 1.349(8) .
C12 C16 1.527(8) .
C13 O14 1.237(7) .
C13 O13 1.252(7) .
C13 K3 3.356(6) 6_656
C14 O10 1.231(8) .
C14 O9 1.266(8) .
C14 K3 3.369(6) .
C15 O12 1.234(8) .
C15 O11 1.267(9) .
C16 O15 1.239(7) .
C16 O16 1.248(7) .
C16 Ho2 2.844(6) 6_655
C17 N5 1.357(10) .
C17 C18 1.360(11) .
C17 C21 1.529(11) .
C18 N6 1.355(10) .
C18 C22 1.521(11) .
C19 N6 1.327(10) .
C19 C20 1.399(12) .
C19 C23 1.516(11) .
C20 N5 1.332(10) .
C20 C24 1.528(11) .
C21 O20 1.250(11) .
C21 O19 1.257(11) .
C22 O21 1.235(6) 8_565
C22 O21 1.235(6) .
C22 Ho3 2.830(9) 6_556
C23 O22 1.258(5) .
C23 O22 1.258(5) 8_565
C23 K1 3.380(8) 6
C24 O18 1.227(10) .
C24 O17 1.267(10) .
Ho1 O6 2.340(4) 5_655
Ho1 O13 2.368(4) .
Ho1 O23 2.369(5) .
Ho1 O1 2.372(4) .
Ho1 O3 2.395(4) .
Ho1 O24 2.472(5) .
Ho1 O7 2.478(4) 6_656
Ho1 N1 2.496(5) .
Ho1 O8 2.567(5) 6_656
Ho1 C8 2.873(6) 6_656
Ho1 K3 4.2051(18) 6_656
Ho1 K2 4.3519(18) 2_655
Ho2 O5 2.346(4) .
Ho2 O9 2.348(4) .
Ho2 O11 2.374(4) .
Ho2 O22 2.377(4) .
Ho2 O25 2.393(5) .
Ho2 O16 2.430(4) 6
Ho2 N3 2.476(5) .
Ho2 O26 2.482(5) .
Ho2 O15 2.579(4) 6
Ho2 C16 2.844(6) 6
Ho2 K1 4.3080(15) 6
Ho2 K2 4.4038(18) 6
Ho3 O17 2.363(5) .
Ho3 O19 2.382(6) .
Ho3 O14 2.383(4) .
Ho3 O14 2.383(4) 8_565
Ho3 O27 2.406(5) 8_565
Ho3 O27 2.406(5) .
Ho3 N5 2.472(7) .
Ho3 O21 2.504(4) 3
Ho3 O21 2.504(4) 6_656
Ho3 C22 2.830(9) 6_656
Ho3 K3 4.3981(18) 3
Ho3 K3 4.3981(18) 6_656
K3 O21 2.610(5) .
K3 O7 2.728(5) .
K3 O34 2.768(8) .
K3 O9 2.871(5) .
K3 O13 2.909(4) 6_556
K3 O33 3.078(11) .
K3 O14 3.122(5) 6_556
K3 O10 3.180(5) .
K3 C13 3.356(6) 6_556
K3 Ho1 4.2051(18) 6_556
O5 K2 3.137(5) 6
O6 Ho1 2.340(4) 5_655
O6 K2 3.067(5) 6
O7 Ho1 2.478(4) 6_556
O8 Ho1 2.567(5) 6_556
O8 K2 2.654(5) 5_655
O13 K3 2.909(4) 6_656
O14 K3 3.122(5) 6_656
O15 Ho2 2.579(4) 6_655
O16 Ho2 2.430(4) 6_655
O21 Ho3 2.504(4) 6_556
O22 K1 3.011(5) 6
