#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002894.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_7002894
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_sum            'C37 H30 Lu N12 O8'
_chemical_formula_weight         945.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.033(2)
_cell_length_b                   25.381(5)
_cell_length_c                   15.298(3)
_cell_measurement_reflns_used    31800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.01
_cell_volume                     4181.2(15)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38964
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.5887
_exptl_absorpt_correction_T_min  0.4518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for
Absorption Correction Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9352
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0336
_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)+(0.0417P)²+6.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                7651
_reflns_number_total             9352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4181.3(15)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7002894
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C37 C 0.854(2) 0.2565(8) 0.4245(16) 0.140(7) Uani 0.50 1 d PU . .
H13 H 0.8192 0.2833 0.3822 0.210 Uiso 0.50 1 calc PR . .
H14 H 0.8289 0.2224 0.3999 0.210 Uiso 0.50 1 calc PR . .
H15 H 0.9431 0.2589 0.4371 0.210 Uiso 0.50 1 calc PR . .
O8 O 0.5201(7) 0.3860(3) 0.5741(5) 0.0657(19) Uani 0.50 1 d PU . .
H16 H 0.5562 0.4001 0.6207 0.098 Uiso 0.50 1 calc PR . .
O9 O 0.8176(10) 0.2627(4) 0.4937(7) 0.087(3) Uani 0.50 1 d PU . .
H20 H 0.7968 0.2341 0.5109 0.131 Uiso 0.50 1 calc PR . .
O7 O 0.0548(3) 0.29029(13) 0.1944(2) 0.0490(7) Uani 1 1 d . . .
H33 H 0.0295 0.3200 0.2105 0.073 Uiso 1 1 d R . .
H34 H -0.0033 0.2679 0.1905 0.073 Uiso 1 1 d R . .
C1 C 0.6119(4) 0.18372(15) 0.2905(3) 0.0364(9) Uani 1 1 d . . .
C2 C 0.6947(4) 0.16199(15) 0.2458(3) 0.0370(9) Uani 1 1 d . . .
C3 C 0.7764(4) 0.19647(17) 0.2188(3) 0.0441(10) Uani 1 1 d . . .
C4 C 0.6964(3) 0.10621(15) 0.2322(3) 0.0329(8) Uani 1 1 d . . .
C5 C 0.6137(4) 0.07284(16) 0.2621(3) 0.0364(9) Uani 1 1 d . . .
H1 H 0.5566 0.0873 0.2919 0.044 Uiso 1 1 calc R . .
C6 C 0.6137(4) 0.01990(16) 0.2492(3) 0.0379(9) Uani 1 1 d . . .
H2 H 0.5555 -0.0007 0.2693 0.045 Uiso 1 1 calc R . .
C7 C 0.6980(3) -0.00441(16) 0.2070(3) 0.0351(8) Uani 1 1 d . . .
C8 C 0.7802(4) 0.02891(17) 0.1770(3) 0.0384(9) Uani 1 1 d . . .
H83 H 0.8376 0.0144 0.1476 0.046 Uiso 1 1 calc R . .
C9 C 0.7799(3) 0.08230(16) 0.1891(3) 0.0353(8) Uani 1 1 d . . .
H94 H 0.8369 0.1030 0.1679 0.042 Uiso 1 1 calc R . .
C10 C 0.6975(4) -0.05962(18) 0.1954(3) 0.0459(10) Uani 1 1 d . . .
C11 C 0.6133(5) -0.09255(19) 0.2249(4) 0.0542(12) Uani 1 1 d . . .
C12 C 0.7827(5) -0.0856(2) 0.1560(4) 0.0602(14) Uani 1 1 d . . .
C13 C 0.2347(3) 0.17141(14) 0.5429(2) 0.0299(8) Uani 1 1 d . . .
C14 C 0.0834(4) 0.18404(16) 0.6265(3) 0.0431(10) Uani 1 1 d . . .
C15 C 0.1528(3) 0.14861(15) 0.5883(3) 0.0321(8) Uani 1 1 d . . .
C16 C 0.1363(3) 0.09304(14) 0.5924(2) 0.0289(7) Uani 1 1 d . . .
C17 C 0.0472(3) 0.06998(15) 0.6319(2) 0.0299(8) Uani 1 1 d . . .
H5 H -0.0029 0.0914 0.6586 0.036 Uiso 1 1 calc R . .
C18 C 0.0316(3) 0.01664(15) 0.6325(2) 0.0299(8) Uani 1 1 d . . .
H6 H -0.0289 0.0028 0.6598 0.036 Uiso 1 1 calc R . .
C19 C 0.1032(3) -0.01816(14) 0.5934(2) 0.0283(7) Uani 1 1 d . . .
C20 C 0.1937(3) 0.00544(15) 0.5557(3) 0.0327(8) Uani 1 1 d . . .
H7 H 0.2453 -0.0159 0.5302 0.039 Uiso 1 1 calc R . .
C21 C 0.2094(3) 0.05846(15) 0.5547(3) 0.0331(8) Uani 1 1 d . . .
H8 H 0.2707 0.0722 0.5281 0.040 Uiso 1 1 calc R . .
C22 C 0.0877(3) -0.07356(15) 0.5920(3) 0.0329(8) Uani 1 1 d . . .
C23 C -0.0026(4) -0.09876(15) 0.6279(3) 0.0362(9) Uani 1 1 d . . .
C24 C 0.1600(4) -0.10738(16) 0.5518(3) 0.0371(9) Uani 1 1 d . . .
C25 C 0.9006(5) 0.3752(3) 0.5969(4) 0.0672(15) Uani 1 1 d . . .
C26 C 0.9773(5) 0.3931(3) 0.5443(4) 0.0659(15) Uani 1 1 d . . .
C27 C 1.0506(6) 0.3540(3) 0.5182(4) 0.082(2) Uani 1 1 d . . .
C28 C 0.9880(5) 0.4447(3) 0.5206(3) 0.0641(16) Uani 1 1 d . . .
C29 C 1.0730(4) 0.4635(3) 0.4739(3) 0.0646(16) Uani 1 1 d . . .
H9 H 1.1250 0.4389 0.4556 0.078 Uiso 1 1 calc R . .
C30 C 1.0868(5) 0.5138(3) 0.4529(3) 0.0647(16) Uani 1 1 d . . .
H10 H 1.1461 0.5225 0.4204 0.078 Uiso 1 1 calc R . .
C31 C 0.2581(6) 1.0120(3) 0.2696(5) 0.0801(19) Uani 1 1 d . . .
C32 C 0.3179(5) 0.9741(2) 0.3337(5) 0.0678(17) Uani 1 1 d . . .
C33 C 0.2785(5) 0.9212(2) 0.3116(4) 0.0691(16) Uani 1 1 d . . .
C34 C 0.4088(5) 0.98672(19) 0.4157(4) 0.0593(15) Uani 1 1 d . . .
C35 C 0.4683(5) 0.94777(19) 0.4800(5) 0.0673(18) Uani 1 1 d . . .
H11 H 0.4489 0.9125 0.4677 0.081 Uiso 1 1 calc R . .
C36 C 0.5549(5) 0.96009(19) 0.5609(5) 0.0662(17) Uani 1 1 d . . .
H12 H 0.5887 0.9330 0.5995 0.079 Uiso 1 1 calc R . .
Lu1 Lu 0.407157(14) 0.237583(6) 0.407709(10) 0.02736(6) Uani 1 1 d . . .
N1 N 0.5439(3) 0.19937(13) 0.3289(2) 0.0391(8) Uani 1 1 d . . .
N2 N 0.8434(5) 0.22409(17) 0.1958(3) 0.0662(13) Uani 1 1 d . . .
N3 N 0.5458(5) -0.11908(19) 0.2485(4) 0.0787(15) Uani 1 1 d . . .
N4 N 0.8511(5) -0.1070(2) 0.1259(5) 0.098(2) Uani 1 1 d . . .
N5 N 0.2996(3) 0.19028(13) 0.5051(2) 0.0366(7) Uani 1 1 d . . .
N6 N 0.0256(5) 0.21228(18) 0.6572(4) 0.0740(15) Uani 1 1 d . . .
N7 N -0.0756(4) -0.11960(16) 0.6559(3) 0.0526(10) Uani 1 1 d . . .
N8 N 0.2191(4) -0.13411(16) 0.5207(3) 0.0536(10) Uani 1 1 d . . .
N9 N 0.8390(5) 0.3599(2) 0.6425(4) 0.0869(16) Uani 1 1 d . . .
N10 N 1.1131(6) 0.3221(3) 0.4971(5) 0.1042(19) Uani 1 1 d U . .
N11 N 0.2043(7) 1.0413(3) 0.2149(5) 0.113(2) Uani 1 1 d U . .
N12 N 0.2442(5) 0.8797(2) 0.2920(4) 0.0874(17) Uani 1 1 d . . .
O1 O 0.3017(3) 0.16772(12) 0.3224(2) 0.0519(8) Uani 1 1 d . . .
H21 H 0.2306 0.1554 0.3274 0.078 Uiso 1 1 d R . .
H22 H 0.3049 0.1651 0.2675 0.078 Uiso 1 1 d R . .
O2 O 0.5621(3) 0.19355(12) 0.5162(2) 0.0441(7) Uani 1 1 d . . .
H23 H 0.5684 0.2038 0.5685 0.066 Uiso 1 1 d R . .
H24 H 0.6296 0.1816 0.5075 0.066 Uiso 1 1 d R . .
O3 O 0.2074(3) 0.27059(15) 0.3679(2) 0.0617(10) Uani 1 1 d . . .
H25 H 0.1623 0.2759 0.3164 0.093 Uiso 1 1 d R . .
H26 H 0.1799 0.2867 0.4075 0.093 Uiso 1 1 d R . .
O4 O 0.4046(3) 0.29363(13) 0.5239(2) 0.0556(9) Uani 1 1 d . . .
H27 H 0.4423 0.3224 0.5420 0.083 Uiso 1 1 d R . .
H28 H 0.3453 0.2888 0.5497 0.083 Uiso 1 1 d R . .
O5 O 0.3723(3) 0.28178(14) 0.2726(2) 0.0557(9) Uani 1 1 d . . .
H29 H 0.3380 0.3115 0.2576 0.084 Uiso 1 1 d R . .
H30 H 0.4206 0.2750 0.2378 0.084 Uiso 1 1 d R . .
O6 O 0.5782(3) 0.29479(12) 0.4333(2) 0.0549(8) Uani 1 1 d . . .
H31 H 0.6520 0.2834 0.4539 0.082 Uiso 1 1 d R . .
H32 H 0.5776 0.3249 0.4129 0.082 Uiso 1 1 d R . .
C38 C 0.4706(18) 0.4239(8) 0.5129(14) 0.137(7) Uani 0.50 1 d PU . .
H17 H 0.4782 0.4577 0.5416 0.206 Uiso 0.50 1 calc PR . .
H18 H 0.3844 0.4163 0.4891 0.206 Uiso 0.50 1 calc PR . .
H19 H 0.5143 0.4241 0.4651 0.206 Uiso 0.50 1 calc PR . .
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 C37 H13 109.5 . . ?
O9 C37 H14 109.5 . . ?
H13 C37 H14 109.5 . . ?
O9 C37 H15 109.5 . . ?
H13 C37 H15 109.5 . . ?
H14 C37 H15 109.5 . . ?
C38 O8 H16 109.5 . . ?
C37 O9 H20 109.5 . . ?
H33 O7 H34 108.6 . . ?
N1 C1 C2 176.9(4) . . ?
C1 C2 C3 116.3(4) . . ?
C1 C2 C4 120.1(3) . . ?
C3 C2 C4 123.5(3) . . ?
N2 C3 C2 178.9(5) . . ?
C9 C4 C5 116.2(4) . . ?
C9 C4 C2 122.3(3) . . ?
C5 C4 C2 121.6(3) . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H1 118.9 . . ?
C4 C5 H1 118.9 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H2 119.0 . . ?
C7 C6 H2 119.0 . . ?
C6 C7 C8 115.8(4) . . ?
C6 C7 C10 121.0(4) . . ?
C8 C7 C10 123.2(4) . . ?
C9 C8 C7 122.5(4) . . ?
C9 C8 H83 118.7 . . ?
C7 C8 H83 118.7 . . ?
C8 C9 C4 121.4(4) . . ?
C8 C9 H94 119.3 . . ?
C4 C9 H94 119.3 . . ?
C12 C10 C11 114.7(4) . . ?
C12 C10 C7 122.7(4) . . ?
C11 C10 C7 122.6(4) . . ?
N3 C11 C10 179.8(7) . . ?
N4 C12 C10 178.5(7) . . ?
N5 C13 C15 178.9(5) . . ?
N6 C14 C15 178.9(5) . . ?
C13 C15 C14 114.9(3) . . ?
C13 C15 C16 122.7(3) . . ?
C14 C15 C16 122.4(3) . . ?
C17 C16 C21 116.1(3) . . ?
C17 C16 C15 123.0(3) . . ?
C21 C16 C15 120.9(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H5 119.2 . . ?
C16 C17 H5 119.2 . . ?
C17 C18 C19 122.5(3) . . ?
C17 C18 H6 118.7 . . ?
C19 C18 H6 118.7 . . ?
C20 C19 C18 115.3(3) . . ?
C20 C19 C22 121.1(3) . . ?
C18 C19 C22 123.6(3) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 H7 118.8 . . ?
C19 C20 H7 118.8 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H8 118.9 . . ?
C16 C21 H8 118.9 . . ?
C23 C22 C24 114.6(4) . . ?
C23 C22 C19 123.0(3) . . ?
C24 C22 C19 122.4(3) . . ?
N7 C23 C22 179.0(5) . . ?
N8 C24 C22 179.0(5) . . ?
N9 C25 C26 178.2(7) . . ?
C25 C26 C28 124.9(5) . . ?
C25 C26 C27 113.9(6) . . ?
C28 C26 C27 121.1(5) . . ?
N10 C27 C26 178.9(9) . . ?
C26 C28 C29 125.0(5) . . ?
C26 C28 C30 122.2(5) . 3_766 ?
C29 C28 C30 112.8(6) . 3_766 ?
C30 C29 C28 125.5(6) . . ?
C30 C29 H9 117.3 . . ?
C28 C29 H9 117.3 . . ?
C29 C30 C28 121.7(5) . 3_766 ?
C29 C30 H10 119.1 . . ?
C28 C30 H10 119.1 3_766 . ?
N11 C31 C32 176.6(8) . . ?
C33 C32 C31 113.5(6) . . ?
C33 C32 C34 121.8(6) . . ?
C31 C32 C34 124.7(5) . . ?
N12 C33 C32 177.9(8) . . ?
C36 C34 C35 114.5(5) 3_676 . ?
C36 C34 C32 121.6(6) 3_676 . ?
C35 C34 C32 123.9(5) . . ?
C36 C35 C34 124.1(5) . . ?
C36 C35 H11 118.0 . . ?
C34 C35 H11 118.0 . . ?
C35 C36 C34 121.5(6) . 3_676 ?
C35 C36 H12 119.3 . . ?
C34 C36 H12 119.3 3_676 . ?
O4 Lu1 O5 111.51(13) . . ?
O4 Lu1 O3 78.86(13) . . ?
O5 Lu1 O3 67.97(11) . . ?
O4 Lu1 N1 141.21(12) . . ?
O5 Lu1 N1 74.94(11) . . ?
O3 Lu1 N1 134.41(12) . . ?
O4 Lu1 O6 68.29(11) . . ?
O5 Lu1 O6 79.61(13) . . ?
O3 Lu1 O6 120.40(13) . . ?
N1 Lu1 O6 75.91(12) . . ?
O4 Lu1 O1 144.41(10) . . ?
O5 Lu1 O1 84.49(13) . . ?
O3 Lu1 O1 78.41(13) . . ?
N1 Lu1 O1 72.43(11) . . ?
O6 Lu1 O1 147.30(11) . . ?
O4 Lu1 O2 83.02(12) . . ?
O5 Lu1 O2 143.59(10) . . ?
O3 Lu1 O2 148.28(11) . . ?
N1 Lu1 O2 73.70(11) . . ?
O6 Lu1 O2 75.24(11) . . ?
O1 Lu1 O2 103.04(11) . . ?
O4 Lu1 N5 74.83(11) . . ?
O5 Lu1 N5 141.70(12) . . ?
O3 Lu1 N5 76.96(12) . . ?
N1 Lu1 N5 124.81(11) . . ?
O6 Lu1 N5 133.63(12) . . ?
O1 Lu1 N5 73.60(11) . . ?
O2 Lu1 N5 73.27(11) . . ?
C1 N1 Lu1 176.2(3) . . ?
C13 N5 Lu1 170.0(3) . . ?
Lu1 O1 H21 125.0 . . ?
Lu1 O1 H22 119.0 . . ?
H21 O1 H22 107.0 . . ?
Lu1 O2 H23 115.0 . . ?
Lu1 O2 H24 125.8 . . ?
H23 O2 H24 111.9 . . ?
Lu1 O3 H25 129.5 . . ?
Lu1 O3 H26 117.3 . . ?
H25 O3 H26 111.3 . . ?
Lu1 O4 H27 134.1 . . ?
Lu1 O4 H28 114.5 . . ?
H27 O4 H28 110.2 . . ?
Lu1 O5 H29 130.4 . . ?
Lu1 O5 H30 117.3 . . ?
H29 O5 H30 108.2 . . ?
Lu1 O6 H31 121.2 . . ?
Lu1 O6 H32 124.7 . . ?
H31 O6 H32 112.5 . . ?
O8 C38 H17 109.5 . . ?
O8 C38 H18 109.5 . . ?
H17 C38 H18 109.5 . . ?
O8 C38 H19 109.5 . . ?
H17 C38 H19 109.5 . . ?
H18 C38 H19 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C37 O9 1.22(2) . ?
C37 H13 0.9600 . ?
C37 H14 0.9600 . ?
C37 H15 0.9600 . ?
O8 C38 1.37(2) . ?
O8 H16 0.8200 . ?
O9 H20 0.8200 . ?
O7 H33 0.8594 . ?
O7 H34 0.8484 . ?
C1 N1 1.120(5) . ?
C1 C2 1.371(5) . ?
C2 C3 1.382(5) . ?
C2 C4 1.431(5) . ?
C3 N2 1.129(6) . ?
C4 C9 1.384(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.358(5) . ?
C5 H1 0.9300 . ?
C6 C7 1.388(5) . ?
C6 H2 0.9300 . ?
C7 C8 1.388(6) . ?
C7 C10 1.412(6) . ?
C8 C9 1.368(6) . ?
C8 H83 0.9300 . ?
C9 H94 0.9300 . ?
C10 C12 1.388(7) . ?
C10 C11 1.396(7) . ?
C11 N3 1.120(7) . ?
C12 N4 1.108(7) . ?
C13 N5 1.121(5) . ?
C13 C15 1.381(5) . ?
C14 N6 1.128(6) . ?
C14 C15 1.389(5) . ?
C15 C16 1.425(5) . ?
C16 C17 1.390(5) . ?
C16 C21 1.398(5) . ?
C17 C18 1.365(5) . ?
C17 H5 0.9300 . ?
C18 C19 1.403(5) . ?
C18 H6 0.9300 . ?
C19 C20 1.393(5) . ?
C19 C22 1.416(5) . ?
C20 C21 1.357(5) . ?
C20 H7 0.9300 . ?
C21 H8 0.9300 . ?
C22 C23 1.394(5) . ?
C22 C24 1.401(5) . ?
C23 N7 1.123(5) . ?
C24 N8 1.118(5) . ?
C25 N9 1.143(7) . ?
C25 C26 1.366(8) . ?
C26 C28 1.372(9) . ?
C26 C27 1.392(8) . ?
C27 N10 1.154(8) . ?
C28 C29 1.380(7) . ?
C28 C30 1.449(8) 3_766 ?
C29 C30 1.335(8) . ?
C29 H9 0.9300 . ?
C30 C28 1.449(8) 3_766 ?
C30 H10 0.9300 . ?
C31 N11 1.179(9) . ?
C31 C32 1.429(9) . ?
C32 C33 1.427(7) . ?
C32 C34 1.461(8) . ?
C33 N12 1.139(7) . ?
C34 C36 1.431(7) 3_676 ?
C34 C35 1.447(8) . ?
C35 C36 1.424(9) . ?
C35 H11 0.9300 . ?
C36 C34 1.431(7) 3_676 ?
C36 H12 0.9300 . ?
Lu1 O4 2.282(3) . ?
Lu1 O5 2.309(3) . ?
Lu1 O3 2.312(3) . ?
Lu1 N1 2.337(3) . ?
Lu1 O6 2.346(3) . ?
Lu1 O1 2.353(3) . ?
Lu1 O2 2.385(3) . ?
Lu1 N5 2.417(3) . ?
O1 H21 0.8630 . ?
O1 H22 0.8509 . ?
O2 H23 0.8301 . ?
O2 H24 0.8420 . ?
O3 H25 0.8464 . ?
O3 H26 0.8404 . ?
O4 H27 0.8555 . ?
O4 H28 0.8434 . ?
O5 H29 0.8534 . ?
O5 H30 0.8484 . ?
O6 H31 0.8564 . ?
O6 H32 0.8259 . ?
C38 H17 0.9600 . ?
C38 H18 0.9600 . ?
C38 H19 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H16 N11 0.82 2.44 3.205(11) 156.6 4_676
O9 H20 N8 0.82 2.58 3.289(10) 145.1 3_656
O7 H34 N2 0.85 2.04 2.878(5) 169.1 1_455
O1 H21 N7 0.86 2.00 2.861(5) 173.7 3_556
O1 H22 N9 0.85 2.12 2.954(6) 164.8 4_565
O2 H24 N8 0.84 2.18 3.002(5) 167.1 3_656
O3 H25 O7 0.85 2.02 2.861(5) 178.8 .
O3 H26 N10 0.84 1.92 2.756(8) 178.4 1_455
O4 H27 O8 0.86 1.84 2.698(8) 176.5 .
O4 H28 N2 0.84 2.26 2.889(6) 131.0 4_566
O4 H28 N10 0.84 2.65 3.235(7) 127.6 1_455
O5 H29 N12 0.85 2.02 2.872(6) 173.7 2_545
O5 H30 N6 0.85 1.89 2.702(5) 158.5 4_665
O6 H31 O9 0.86 1.87 2.726(11) 175.4 .
O6 H32 N4 0.83 2.04 2.819(6) 157.3 2_655
