#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041132.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_7041132
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C152 H122 Lu4 N10 O24'
_chemical_formula_sum            'C152 H122 Lu4 N10 O24'
_chemical_formula_weight         3172.47
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.641(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.491(3)
_cell_length_b                   18.468(3)
_cell_length_c                   27.301(5)
_cell_measurement_reflns_used    8688
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6637(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9957
              2theta: -15.0342
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9957
              2theta: -15.0342
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9957
              2theta: -15.0342
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.020297
_diffrn_orient_matrix_UB_12      -0.013838
_diffrn_orient_matrix_UB_13      0.071881
_diffrn_orient_matrix_UB_21      0.052135
_diffrn_orient_matrix_UB_22      -0.004913
_diffrn_orient_matrix_UB_23      0.013776
_diffrn_orient_matrix_UB_31      -0.000748
_diffrn_orient_matrix_UB_32      0.034366
_diffrn_orient_matrix_UB_33      0.015086
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.035
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3160
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.301
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0904P)²+79.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8651
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041127--7041135.cif.
;
_cod_database_code               7041132
_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   0.713
_shelx_estimated_absorpt_t_min   0.643
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
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
Lu1 Lu 0.53640(4) 0.04580(3) 0.44462(2) 0.03273(17) Uani 1 1 d . .
Lu2 Lu 0.54792(4) 0.17261(3) 0.25043(2) 0.03846(18) Uani 1 1 d . .
O1 O 0.5169(6) 0.0640(4) 0.5269(3) 0.0356(18) Uani 1 1 d . .
O2 O 0.5668(6) -0.0014(4) 0.3719(3) 0.0380(19) Uani 1 1 d . .
O3 O 0.6062(8) 0.0078(5) 0.2095(4) 0.056(3) Uani 1 1 d . .
H3 H 0.6303 0.0382 0.1924 0.084 Uiso 1 1 calc GR .
O4 O 0.6656(6) 0.1232(4) 0.4579(3) 0.040(2) Uani 1 1 d . .
O5 O 0.6769(6) -0.0198(4) 0.4769(3) 0.0358(18) Uani 1 1 d . .
O6 O 0.4144(6) 0.2394(5) 0.2595(3) 0.041(2) Uani 1 1 d . .
O7 O 0.4050(7) 0.1216(5) 0.2011(3) 0.049(2) Uani 1 1 d . .
O8 O 0.5645(7) 0.2755(5) 0.2083(3) 0.042(2) Uani 1 1 d . .
O9 O 0.5857(8) 0.1395(5) 0.1754(3) 0.053(2) Uani 1 1 d . .
O10 O 0.7201(7) 0.1711(5) 0.2647(4) 0.053(2) Uani 1 1 d . .
O11 O 0.6071(7) 0.2497(5) 0.3152(3) 0.045(2) Uani 1 1 d . .
O12 O 0.3673(6) 0.0394(5) 0.4047(3) 0.042(2) Uani 1 1 d . .
N1 N 0.4682(7) 0.1649(5) 0.4568(4) 0.035(2) Uani 1 1 d . .
N2 N 0.5032(7) 0.1271(5) 0.3693(4) 0.032(2) Uani 1 1 d . .
N3 N 0.5241(8) 0.1029(6) 0.3246(4) 0.037(2) Uani 1 1 d . .
N4 N 0.5849(8) 0.0412(6) 0.2508(4) 0.041(2) Uani 1 1 d . .
N5 N 0.2054(8) 0.0063(7) 0.3702(4) 0.046(3) Uani 1 1 d . .
C1 C 0.4674(9) 0.1844(7) 0.5044(5) 0.037(3) Uani 1 1 d . .
C2 C 0.4961(9) 0.1288(7) 0.5422(5) 0.040(3) Uani 1 1 d . .
C3 C 0.4966(10) 0.1481(7) 0.5905(5) 0.044(3) Uani 1 1 d . .
H3A H 0.5158 0.1130 0.6163 0.053 Uiso 1 1 calc R .
C4 C 0.4697(10) 0.2180(7) 0.6034(5) 0.044(3) Uani 1 1 d . .
H4 H 0.4711 0.2289 0.6376 0.053 Uiso 1 1 calc R .
C5 C 0.4414(11) 0.2712(7) 0.5675(5) 0.049(3) Uani 1 1 d . .
H5 H 0.4247 0.3185 0.5769 0.059 Uiso 1 1 calc R .
C6 C 0.4375(10) 0.2539(7) 0.5163(5) 0.042(3) Uani 1 1 d . .
C7 C 0.4073(10) 0.3024(8) 0.4761(5) 0.046(3) Uani 1 1 d . .
H7 H 0.3847 0.3496 0.4824 0.055 Uiso 1 1 calc R .
C8 C 0.4102(11) 0.2824(7) 0.4278(5) 0.047(3) Uani 1 1 d . .
H8 H 0.3907 0.3151 0.4005 0.056 Uiso 1 1 calc R .
C9 C 0.4432(9) 0.2112(7) 0.4201(5) 0.038(3) Uani 1 1 d . .
C10 C 0.4592(9) 0.1878(7) 0.3708(5) 0.041(3) Uani 1 1 d . .
H10 H 0.4378 0.2167 0.3416 0.050 Uiso 1 1 calc R .
C11 C 0.5590(9) 0.0352(6) 0.3321(5) 0.037(3) Uani 1 1 d . .
C12 C 0.5823(9) -0.0023(7) 0.2873(5) 0.041(3) Uani 1 1 d . .
C13 C 0.6037(10) -0.0807(7) 0.2875(5) 0.041(3) Uani 1 1 d . .
H13A H 0.5468 -0.1057 0.2655 0.062 Uiso 1 1 calc GR .
H13B H 0.6126 -0.0995 0.3217 0.062 Uiso 1 1 calc GR .
H13C H 0.6659 -0.0889 0.2753 0.062 Uiso 1 1 calc GR .
C14 C 0.7725(12) 0.2531(8) 0.4611(6) 0.062(4) Uani 1 1 d . .
H14 H 0.7234 0.2432 0.4312 0.074 Uiso 1 1 calc R .
C15 C 0.8138(13) 0.3213(8) 0.4684(7) 0.073(5) Uani 1 1 d . .
H15 H 0.7971 0.3572 0.4431 0.087 Uiso 1 1 calc R .
C16 C 0.8793(16) 0.3362(9) 0.5128(8) 0.094(7) Uani 1 1 d . .
H16 H 0.9071 0.3836 0.5183 0.113 Uiso 1 1 calc R .
C17 C 0.9060(16) 0.2860(9) 0.5493(7) 0.090(7) Uani 1 1 d . .
H17 H 0.9503 0.2979 0.5803 0.108 Uiso 1 1 calc R .
C18 C 0.8663(13) 0.2154(8) 0.5402(7) 0.067(5) Uani 1 1 d . .
H18 H 0.8857 0.1789 0.5649 0.081 Uiso 1 1 calc R .
C19 C 0.8002(10) 0.1990(7) 0.4959(5) 0.043(3) Uani 1 1 d . .
C20 C 0.7546(10) 0.1267(7) 0.4855(5) 0.040(3) Uani 1 1 d . .
C21 C 0.8093(9) 0.0627(7) 0.5049(5) 0.040(3) Uani 1 1 d . .
H21 H 0.8770 0.0681 0.5238 0.049 Uiso 1 1 calc R .
C22 C 0.7694(9) -0.0068(7) 0.4978(4) 0.035(3) Uani 1 1 d . .
C23 C 0.8374(9) -0.0707(7) 0.5161(4) 0.037(3) Uani 1 1 d . .
C24 C 0.9375(11) -0.0656(8) 0.5390(5) 0.050(3) Uani 1 1 d . .
H24 H 0.9686 -0.0193 0.5448 0.060 Uiso 1 1 calc R .
C25 C 0.9949(11) -0.1280(9) 0.5539(6) 0.061(4) Uani 1 1 d . .
H25 H 1.0652 -0.1234 0.5689 0.074 Uiso 1 1 calc R .
C26 C 0.9522(10) -0.1955(8) 0.5474(6) 0.058(4) Uani 1 1 d . .
H26 H 0.9916 -0.2378 0.5572 0.070 Uiso 1 1 calc R .
C27 C 0.8477(12) -0.1997(8) 0.5258(7) 0.065(4) Uani 1 1 d . .
H27 H 0.8152 -0.2456 0.5225 0.078 Uiso 1 1 calc R .
C28 C 0.7918(11) -0.1392(7) 0.5093(6) 0.050(3) Uani 1 1 d . .
H28 H 0.7221 -0.1437 0.4933 0.059 Uiso 1 1 calc R .
C29 C 0.3603(12) 0.3786(8) 0.2718(5) 0.056(4) Uani 1 1 d . .
H29 H 0.4232 0.3603 0.2904 0.067 Uiso 1 1 calc R .
C30 C 0.3288(12) 0.4495(9) 0.2810(5) 0.062(4) Uani 1 1 d . .
H30 H 0.3708 0.4795 0.3052 0.075 Uiso 1 1 calc R .
C31 C 0.2351(13) 0.4748(9) 0.2539(5) 0.061(4) Uani 1 1 d . .
H31 H 0.2121 0.5218 0.2603 0.073 Uiso 1 1 calc R .
C32 C 0.1777(10) 0.4322(9) 0.2189(5) 0.052(4) Uani 1 1 d . .
H32 H 0.1146 0.4502 0.2004 0.062 Uiso 1 1 calc R .
C33 C 0.2075(10) 0.3637(8) 0.2091(5) 0.048(3) Uani 1 1 d . .
H33 H 0.1651 0.3352 0.1840 0.057 Uiso 1 1 calc R .
C34 C 0.2988(10) 0.3358(7) 0.2354(4) 0.042(3) Uani 1 1 d . .
C35 C 0.3391(10) 0.2633(7) 0.2261(4) 0.038(3) Uani 1 1 d . .
C36 C 0.2978(10) 0.2236(8) 0.1824(5) 0.049(3) Uani 1 1 d . .
H36 H 0.2470 0.2460 0.1574 0.059 Uiso 1 1 calc R .
C37 C 0.3271(11) 0.1537(8) 0.1740(5) 0.049(3) Uani 1 1 d . .
C38 C 0.2673(12) 0.1088(9) 0.1306(6) 0.058(4) Uani 1 1 d . .
C39 C 0.1895(16) 0.1371(13) 0.0952(9) 0.108(9) Uani 1 1 d . .
H39 H 0.1698 0.1862 0.0973 0.130 Uiso 1 1 calc R .
C40 C 0.1383(19) 0.0929(16) 0.0554(9) 0.132(11) Uani 1 1 d . .
H40 H 0.0866 0.1129 0.0296 0.158 Uiso 1 1 calc R .
C41 C 0.1633(17) 0.0214(13) 0.0542(8) 0.094(7) Uani 1 1 d . .
H41 H 0.1270 -0.0090 0.0283 0.113 Uiso 1 1 calc R .
C42 C 0.2381(16) -0.0056(11) 0.0891(6) 0.078(5) Uani 1 1 d . .
H42 H 0.2558 -0.0552 0.0878 0.094 Uiso 1 1 calc R .
C43 C 0.2898(16) 0.0370(9) 0.1267(6) 0.072(5) Uani 1 1 d . .
H43 H 0.3433 0.0163 0.1511 0.086 Uiso 1 1 calc R .
C44 C 0.6111(10) 0.4202(7) 0.2078(5) 0.040(3) Uani 1 1 d . .
H44 H 0.5911 0.4006 0.2363 0.048 Uiso 1 1 calc R .
C45 C 0.6306(11) 0.4926(7) 0.2052(5) 0.049(3) Uani 1 1 d . .
H45 H 0.6238 0.5232 0.2322 0.059 Uiso 1 1 calc R .
C46 C 0.6592(11) 0.5217(8) 0.1649(5) 0.048(3) Uani 1 1 d . .
H46 H 0.6739 0.5720 0.1647 0.057 Uiso 1 1 calc R .
C47 C 0.6674(10) 0.4811(8) 0.1255(5) 0.049(3) Uani 1 1 d . .
H47 H 0.6862 0.5024 0.0972 0.058 Uiso 1 1 calc R .
C48 C 0.6476(9) 0.4065(7) 0.1266(5) 0.039(3) Uani 1 1 d . .
H48 H 0.6526 0.3771 0.0987 0.047 Uiso 1 1 calc R .
C49 C 0.6209(9) 0.3756(7) 0.1679(4) 0.038(3) Uani 1 1 d . .
C50 C 0.6034(10) 0.2954(7) 0.1730(5) 0.040(3) Uani 1 1 d . .
C51 C 0.6322(11) 0.2461(7) 0.1388(5) 0.043(3) Uani 1 1 d . .
H51 H 0.6623 0.2653 0.1132 0.052 Uiso 1 1 calc R .
C52 C 0.6192(11) 0.1717(8) 0.1402(5) 0.047(3) Uani 1 1 d . .
C53 C 0.6325(12) 0.1252(7) 0.0982(5) 0.052(3) Uani 1 1 d . .
C54 C 0.5786(12) 0.0585(8) 0.0905(6) 0.052(3) Uani 1 1 d . .
H54 H 0.5342 0.0452 0.1117 0.063 Uiso 1 1 calc R .
C55 C 0.5909(13) 0.0137(9) 0.0527(7) 0.068(4) Uani 1 1 d . .
H55 H 0.5554 -0.0310 0.0478 0.081 Uiso 1 1 calc R .
C56 C 0.6556(14) 0.0331(9) 0.0207(6) 0.065(4) Uani 1 1 d . .
H56 H 0.6661 0.0008 -0.0048 0.078 Uiso 1 1 calc R .
C57 C 0.7022(15) 0.0979(9) 0.0267(6) 0.069(5) Uani 1 1 d . .
H57 H 0.7423 0.1126 0.0039 0.083 Uiso 1 1 calc R .
C58 C 0.6924(13) 0.1440(8) 0.0663(6) 0.059(4) Uani 1 1 d . .
H58 H 0.7280 0.1888 0.0708 0.071 Uiso 1 1 calc R .
C59 C 0.8946(15) 0.1657(10) 0.2265(7) 0.072(5) Uani 1 1 d . .
H59 H 0.8345 0.1431 0.2083 0.086 Uiso 1 1 calc R .
C60 C 0.9854(14) 0.1518(11) 0.2114(8) 0.079(6) Uani 1 1 d . .
H60 H 0.9895 0.1202 0.1844 0.094 Uiso 1 1 calc R .
C61 C 1.0692(15) 0.1881(12) 0.2394(8) 0.083(5) Uani 1 1 d . U
H61 H 1.1328 0.1808 0.2306 0.100 Uiso 1 1 calc R .
C62 C 1.0668(16) 0.2332(12) 0.2782(8) 0.085(6) Uani 1 1 d . U
H62 H 1.1263 0.2570 0.2959 0.102 Uiso 1 1 calc R .
C63 C 0.9779(12) 0.2426(10) 0.2903(8) 0.076(5) Uani 1 1 d . .
H63 H 0.9754 0.2737 0.3178 0.092 Uiso 1 1 calc R .
C64 C 0.8869(12) 0.2095(9) 0.2653(7) 0.063(4) Uani 1 1 d . .
C65 C 0.7856(12) 0.2222(9) 0.2779(6) 0.060(4) Uani 1 1 d . .
C66 C 0.7678(11) 0.2830(8) 0.3036(5) 0.052(4) Uani 1 1 d . .
H66 H 0.8192 0.3190 0.3106 0.063 Uiso 1 1 calc R .
C67 C 0.6775(9) 0.2948(8) 0.3203(5) 0.041(3) Uani 1 1 d . .
C68 C 0.6607(10) 0.3643(7) 0.3458(5) 0.043(3) Uani 1 1 d . .
C69 C 0.7069(14) 0.4283(9) 0.3370(6) 0.069(5) Uani 1 1 d . .
H69 H 0.7560 0.4287 0.3168 0.083 Uiso 1 1 calc R .
C70 C 0.6803(16) 0.4928(10) 0.3583(8) 0.081(5) Uani 1 1 d . .
H70 H 0.7101 0.5374 0.3518 0.098 Uiso 1 1 calc R .
C71 C 0.6114(14) 0.4913(9) 0.3885(7) 0.066(4) Uani 1 1 d . .
H71 H 0.5942 0.5353 0.4027 0.079 Uiso 1 1 calc R .
C72 C 0.5672(13) 0.4288(9) 0.3988(6) 0.059(4) Uani 1 1 d . .
H72 H 0.5216 0.4282 0.4208 0.071 Uiso 1 1 calc R .
C73 C 0.5912(11) 0.3644(8) 0.3757(6) 0.054(4) Uani 1 1 d . .
H73 H 0.5584 0.3205 0.3810 0.065 Uiso 1 1 calc R .
C74 C 0.2997(10) -0.0066(8) 0.3968(5) 0.042(3) Uani 1 1 d . .
H74 H 0.3151 -0.0537 0.4103 0.051 Uiso 1 1 calc R .
C75 C 0.1292(11) -0.0497(8) 0.3598(6) 0.056(4) Uani 1 1 d . .
H75A H 0.1123 -0.0597 0.3237 0.084 Uiso 1 1 calc GR .
H75B H 0.0681 -0.0335 0.3705 0.084 Uiso 1 1 calc GR .
H75C H 0.1554 -0.0938 0.3781 0.084 Uiso 1 1 calc GR .
C76 C 0.1771(11) 0.0779(8) 0.3492(6) 0.056(4) Uani 1 1 d . .
H76A H 0.2363 0.1101 0.3570 0.083 Uiso 1 1 calc GR .
H76B H 0.1226 0.0977 0.3637 0.083 Uiso 1 1 calc GR .
H76C H 0.1536 0.0741 0.3127 0.083 Uiso 1 1 calc GR .
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'
Lu Lu -0.4720 5.8584 '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
O1 Lu1 Lu1 36.22(19) . 3_656
O1 Lu1 Lu1 36.2(2) 3_656 3_656
O1 Lu1 O1 72.5(3) 3_656 .
O1 Lu1 N1 67.3(3) . .
O1 Lu1 N1 125.8(3) 3_656 .
O1 Lu1 N2 131.5(3) . .
O1 Lu1 N2 141.2(3) 3_656 .
O2 Lu1 Lu1 130.7(2) . 3_656
O2 Lu1 O1 94.9(3) . 3_656
O2 Lu1 O1 165.2(3) . .
O2 Lu1 O12 85.2(3) . .
O2 Lu1 N1 127.4(3) . .
O2 Lu1 N2 63.2(3) . .
O4 Lu1 Lu1 119.3(2) . 3_656
O4 Lu1 O1 90.0(3) . .
O4 Lu1 O1 142.2(3) . 3_656
O4 Lu1 O2 96.0(3) . .
O4 Lu1 O5 73.7(3) . .
O4 Lu1 O12 140.4(3) . .
O4 Lu1 N1 72.7(3) . .
O4 Lu1 N2 75.0(3) . .
O5 Lu1 Lu1 77.9(2) . 3_656
O5 Lu1 O1 72.4(3) . 3_656
O5 Lu1 O1 87.9(3) . .
O5 Lu1 O2 80.8(3) . .
O5 Lu1 O12 144.6(3) . .
O5 Lu1 N1 137.8(3) . .
O5 Lu1 N2 128.7(3) . .
O12 Lu1 Lu1 87.2(2) . 3_656
O12 Lu1 O1 76.6(3) . 3_656
O12 Lu1 O1 98.8(3) . .
O12 Lu1 N1 75.3(3) . .
O12 Lu1 N2 70.3(3) . .
N1 Lu1 Lu1 97.1(2) . 3_656
N1 Lu1 N2 64.3(3) . .
N2 Lu1 Lu1 153.4(2) . 3_656
O6 Lu2 O7 72.5(3) . .
O6 Lu2 O8 76.4(3) . .
O6 Lu2 O9 125.8(3) . .
O6 Lu2 O10 143.6(3) . .
O6 Lu2 O11 73.9(3) . .
O6 Lu2 N3 86.8(3) . .
O6 Lu2 N4 134.8(3) . .
O7 Lu2 O9 71.9(4) . .
O7 Lu2 N3 91.4(3) . .
O7 Lu2 N4 75.1(3) . .
O8 Lu2 O7 102.2(3) . .
O8 Lu2 O9 72.8(3) . .
O8 Lu2 O10 83.5(3) . .
O8 Lu2 O11 79.2(3) . .
O8 Lu2 N3 153.9(3) . .
O8 Lu2 N4 141.7(3) . .
O9 Lu2 N3 133.1(3) . .
O9 Lu2 N4 70.1(3) . .
O10 Lu2 O7 142.3(4) . .
O10 Lu2 O9 74.5(4) . .
O10 Lu2 O11 72.7(4) . .
O10 Lu2 N3 99.4(3) . .
O10 Lu2 N4 77.9(4) . .
O11 Lu2 O7 145.0(3) . .
O11 Lu2 O9 138.7(3) . .
O11 Lu2 N3 77.1(3) . .
O11 Lu2 N4 125.0(3) . .
N4 Lu2 N3 63.2(3) . .
Lu1 O1 Lu1 107.5(3) 3_656 .
C2 O1 Lu1 125.4(7) . 3_656
C2 O1 Lu1 120.7(7) . .
C11 O2 Lu1 123.1(8) . .
N4 O3 H3 109.5 . .
C20 O4 Lu1 137.3(8) . .
C22 O5 Lu1 136.7(8) . .
C35 O6 Lu2 129.8(8) . .
C37 O7 Lu2 128.4(8) . .
C50 O8 Lu2 138.2(8) . .
C52 O9 Lu2 136.1(9) . .
C65 O10 Lu2 130.7(10) . .
C67 O11 Lu2 129.3(8) . .
C74 O12 Lu1 137.5(8) . .
C1 N1 Lu1 117.0(7) . .
C9 N1 Lu1 122.0(8) . .
C9 N1 C1 120.6(11) . .
N3 N2 Lu1 119.7(7) . .
C10 N2 Lu1 120.1(8) . .
C10 N2 N3 120.0(10) . .
N2 N3 Lu2 129.7(7) . .
C11 N3 Lu2 120.5(8) . .
C11 N3 N2 107.4(9) . .
O3 N4 Lu2 121.0(7) . .
C12 N4 Lu2 125.1(9) . .
C12 N4 O3 113.8(10) . .
C74 N5 C75 122.1(13) . .
C74 N5 C76 120.6(12) . .
C75 N5 C76 117.3(11) . .
N1 C1 C2 116.2(11) . .
N1 C1 C6 121.9(11) . .
C6 C1 C2 121.9(11) . .
O1 C2 C1 117.4(11) . .
O1 C2 C3 125.9(11) . .
C3 C2 C1 116.7(12) . .
C2 C3 H3A 118.9 . .
C2 C3 C4 122.3(12) . .
C4 C3 H3A 118.9 . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.5(12) . .
C5 C4 H4 119.3 . .
C4 C5 H5 120.6 . .
C4 C5 C6 118.7(12) . .
C6 C5 H5 120.6 . .
C1 C6 C5 118.8(12) . .
C1 C6 C7 116.9(12) . .
C7 C6 C5 124.3(12) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.7(12) . .
C8 C7 H7 119.6 . .
C7 C8 H8 121.1 . .
C7 C8 C9 117.8(12) . .
C9 C8 H8 121.1 . .
N1 C9 C8 122.1(12) . .
N1 C9 C10 116.4(11) . .
C8 C9 C10 121.4(11) . .
N2 C10 C9 116.8(11) . .
N2 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
O2 C11 N3 126.3(12) . .
O2 C11 C12 117.6(10) . .
N3 C11 C12 115.9(10) . .
N4 C12 C11 113.0(11) . .
N4 C12 C13 125.2(12) . .
C13 C12 C11 121.8(11) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14 119.1 . .
C19 C14 H14 119.1 . .
C19 C14 C15 121.8(14) . .
C14 C15 H15 120.7 . .
C16 C15 C14 118.6(15) . .
C16 C15 H15 120.7 . .
C15 C16 H16 118.9 . .
C17 C16 C15 122.2(15) . .
C17 C16 H16 118.9 . .
C16 C17 H17 120.8 . .
C16 C17 C18 118.4(15) . .
C18 C17 H17 120.8 . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.6(14) . .
C19 C18 H18 119.7 . .
C14 C19 C20 119.3(12) . .
C18 C19 C14 118.4(13) . .
C18 C19 C20 122.3(12) . .
O4 C20 C19 117.4(11) . .
O4 C20 C21 121.4(11) . .
C21 C20 C19 121.2(11) . .
C20 C21 H21 118.0 . .
C22 C21 C20 123.9(11) . .
C22 C21 H21 118.0 . .
O5 C22 C21 123.2(11) . .
O5 C22 C23 117.7(11) . .
C21 C22 C23 119.1(11) . .
C24 C23 C22 124.6(12) . .
C24 C23 C28 119.0(12) . .
C28 C23 C22 116.4(11) . .
C23 C24 H24 119.7 . .
C23 C24 C25 120.5(14) . .
C25 C24 H24 119.7 . .
C24 C25 H25 119.3 . .
C26 C25 C24 121.4(13) . .
C26 C25 H25 119.3 . .
C25 C26 H26 121.3 . .
C25 C26 C27 117.4(13) . .
C27 C26 H26 121.3 . .
C26 C27 H27 119.2 . .
C28 C27 C26 121.5(15) . .
C28 C27 H27 119.2 . .
C23 C28 H28 120.0 . .
C27 C28 C23 120.0(13) . .
C27 C28 H28 120.0 . .
C30 C29 H29 120.2 . .
C34 C29 H29 120.2 . .
C34 C29 C30 119.7(13) . .
C29 C30 H30 120.4 . .
C31 C30 C29 119.2(14) . .
C31 C30 H30 120.4 . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.6(15) . .
C32 C31 H31 120.2 . .
C31 C32 H32 119.0 . .
C31 C32 C33 122.0(13) . .
C33 C32 H32 119.0 . .
C32 C33 H33 119.8 . .
C32 C33 C34 120.5(14) . .
C34 C33 H33 119.8 . .
C29 C34 C35 116.7(12) . .
C33 C34 C29 119.0(13) . .
C33 C34 C35 124.3(13) . .
O6 C35 C34 116.7(11) . .
O6 C35 C36 121.8(11) . .
C36 C35 C34 121.5(11) . .
C35 C36 H36 118.2 . .
C37 C36 C35 123.6(12) . .
C37 C36 H36 118.2 . .
O7 C37 C36 124.0(13) . .
O7 C37 C38 115.0(12) . .
C36 C37 C38 121.0(13) . .
C39 C38 C37 122.4(15) . .
C39 C38 C43 117.7(16) . .
C43 C38 C37 119.9(14) . .
C38 C39 H39 120.2 . .
C38 C39 C40 120(2) . .
C40 C39 H39 120.2 . .
C39 C40 H40 120.1 . .
C41 C40 C39 120(2) . .
C41 C40 H40 120.1 . .
C40 C41 H41 120.0 . .
C42 C41 C40 120.0(18) . .
C42 C41 H41 120.0 . .
C41 C42 H42 119.7 . .
C41 C42 C43 121(2) . .
C43 C42 H42 119.7 . .
C38 C43 H43 118.9 . .
C42 C43 C38 122.2(18) . .
C42 C43 H43 118.9 . .
C45 C44 H44 120.5 . .
C45 C44 C49 119.1(12) . .
C49 C44 H44 120.5 . .
C44 C45 H45 119.3 . .
C46 C45 C44 121.5(13) . .
C46 C45 H45 119.3 . .
C45 C46 H46 119.4 . .
C47 C46 C45 121.3(14) . .
C47 C46 H46 119.4 . .
C46 C47 H47 120.5 . .
C46 C47 C48 119.0(13) . .
C48 C47 H47 120.5 . .
C47 C48 H48 119.8 . .
C49 C48 C47 120.4(12) . .
C49 C48 H48 119.8 . .
C44 C49 C50 117.7(11) . .
C48 C49 C44 118.7(12) . .
C48 C49 C50 123.6(11) . .
O8 C50 C49 117.4(11) . .
O8 C50 C51 122.7(12) . .
C51 C50 C49 119.9(11) . .
C50 C51 H51 117.9 . .
C52 C51 C50 124.3(12) . .
C52 C51 H51 117.9 . .
O9 C52 C51 123.0(12) . .
O9 C52 C53 115.5(12) . .
C51 C52 C53 121.2(12) . .
C54 C53 C52 118.3(13) . .
C58 C53 C52 122.7(13) . .
C58 C53 C54 119.0(14) . .
C53 C54 H54 120.2 . .
C55 C54 C53 119.6(15) . .
C55 C54 H54 120.2 . .
C54 C55 H55 119.6 . .
C54 C55 C56 120.8(16) . .
C56 C55 H55 119.6 . .
C55 C56 H56 120.5 . .
C57 C56 C55 119.0(16) . .
C57 C56 H56 120.5 . .
C56 C57 H57 119.5 . .
C56 C57 C58 121.0(15) . .
C58 C57 H57 119.5 . .
C53 C58 C57 120.5(14) . .
C53 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C60 C59 H59 117.9 . .
C64 C59 H59 117.9 . .
C64 C59 C60 124(2) . .
C59 C60 H60 123.0 . .
C61 C60 C59 114(2) . .
C61 C60 H60 123.0 . .
C60 C61 H61 117.6 . .
C62 C61 C60 125(2) . .
C62 C61 H61 117.6 . .
C61 C62 H62 121.5 . .
C63 C62 C61 117(2) . .
C63 C62 H62 121.5 . .
C62 C63 H63 117.9 . .
C62 C63 C64 124(2) . .
C64 C63 H63 117.9 . .
C59 C64 C63 115.5(16) . .
C59 C64 C65 120.1(17) . .
C63 C64 C65 124.3(18) . .
O10 C65 C64 115.2(15) . .
O10 C65 C66 123.7(15) . .
C66 C65 C64 121.0(15) . .
C65 C66 H66 118.2 . .
C65 C66 C67 123.5(14) . .
C67 C66 H66 118.2 . .
O11 C67 C66 123.5(14) . .
O11 C67 C68 115.7(11) . .
C66 C67 C68 120.8(12) . .
C69 C68 C67 122.0(13) . .
C73 C68 C67 118.1(12) . .
C73 C68 C69 119.7(15) . .
C68 C69 H69 120.4 . .
C68 C69 C70 119.2(17) . .
C70 C69 H69 120.4 . .
C69 C70 H70 120.0 . .
C71 C70 C69 120.0(17) . .
C71 C70 H70 120.0 . .
C70 C71 H71 119.1 . .
C72 C71 C70 121.8(17) . .
C72 C71 H71 119.1 . .
C71 C72 H72 121.0 . .
C71 C72 C73 118.0(16) . .
C73 C72 H72 121.0 . .
C68 C73 C72 121.3(14) . .
C68 C73 H73 119.4 . .
C72 C73 H73 119.4 . .
O12 C74 N5 123.5(12) . .
O12 C74 H74 118.3 . .
N5 C74 H74 118.3 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 Lu1 3.7777(11) 3_656
Lu1 O1 2.341(8) 3_656
Lu1 O1 2.342(8) .
Lu1 O2 2.286(9) .
Lu1 O4 2.222(8) .
Lu1 O5 2.260(8) .
Lu1 O12 2.307(8) .
Lu1 N1 2.435(10) .
Lu1 N2 2.506(9) .
Lu2 O6 2.242(8) .
Lu2 O7 2.298(9) .
Lu2 O8 2.258(8) .
Lu2 O9 2.300(9) .
Lu2 O10 2.270(10) .
Lu2 O11 2.274(9) .
Lu2 N3 2.479(10) .
Lu2 N4 2.477(10) .
O1 Lu1 2.341(8) 3_656
O1 C2 1.318(15) .
O2 C11 1.263(14) .
O3 H3 0.8400 .
O3 N4 1.371(14) .
O4 C20 1.272(15) .
O5 C22 1.276(14) .
O6 C35 1.286(15) .
O7 C37 1.290(16) .
O8 C50 1.250(15) .
O9 C52 1.292(16) .
O10 C65 1.288(19) .
O11 C67 1.249(15) .
O12 C74 1.229(16) .
N1 C1 1.350(16) .
N1 C9 1.305(15) .
N2 N3 1.386(14) .
N2 C10 1.274(16) .
N3 C11 1.336(15) .
N4 C12 1.287(16) .
N5 C74 1.341(16) .
N5 C75 1.441(18) .
N5 C76 1.460(19) .
C1 C2 1.446(17) .
C1 C6 1.405(18) .
C2 C3 1.365(18) .
C3 H3A 0.9500 .
C3 C4 1.407(19) .
C4 H4 0.9500 .
C4 C5 1.381(19) .
C5 H5 0.9500 .
C5 C6 1.425(19) .
C6 C7 1.406(18) .
C7 H7 0.9500 .
C7 C8 1.381(19) .
C8 H8 0.9500 .
C8 C9 1.417(18) .
C9 C10 1.472(18) .
C10 H10 0.9500 .
C11 C12 1.497(19) .
C12 C13 1.477(17) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.37(2) .
C14 C19 1.373(19) .
C15 H15 0.9500 .
C15 C16 1.36(2) .
C16 H16 0.9500 .
C16 C17 1.35(2) .
C17 H17 0.9500 .
C17 C18 1.41(2) .
C18 H18 0.9500 .
C18 C19 1.370(19) .
C19 C20 1.472(17) .
C20 C21 1.432(18) .
C21 H21 0.9500 .
C21 C22 1.390(18) .
C22 C23 1.510(17) .
C23 C24 1.361(18) .
C23 C28 1.402(19) .
C24 H24 0.9500 .
C24 C25 1.40(2) .
C25 H25 0.9500 .
C25 C26 1.37(2) .
C26 H26 0.9500 .
C26 C27 1.41(2) .
C27 H27 0.9500 .
C27 C28 1.37(2) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.42(2) .
C29 C34 1.393(19) .
C30 H30 0.9500 .
C30 C31 1.40(2) .
C31 H31 0.9500 .
C31 C32 1.34(2) .
C32 H32 0.9500 .
C32 C33 1.37(2) .
C33 H33 0.9500 .
C33 C34 1.382(18) .
C34 C35 1.488(18) .
C35 C36 1.407(19) .
C36 H36 0.9500 .
C36 C37 1.38(2) .
C37 C38 1.52(2) .
C38 C39 1.37(2) .
C38 C43 1.37(2) .
C39 H39 0.9500 .
C39 C40 1.41(3) .
C40 H40 0.9500 .
C40 C41 1.36(3) .
C41 H41 0.9500 .
C41 C42 1.32(3) .
C42 H42 0.9500 .
C42 C43 1.36(2) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.367(19) .
C44 C49 1.394(17) .
C45 H45 0.9500 .
C45 C46 1.354(19) .
C46 H46 0.9500 .
C46 C47 1.34(2) .
C47 H47 0.9500 .
C47 C48 1.406(19) .
C48 H48 0.9500 .
C48 C49 1.380(17) .
C49 C50 1.510(17) .
C50 C51 1.419(18) .
C51 H51 0.9500 .
C51 C52 1.386(18) .
C52 C53 1.475(19) .
C53 C54 1.42(2) .
C53 C58 1.36(2) .
C54 H54 0.9500 .
C54 C55 1.36(2) .
C55 H55 0.9500 .
C55 C56 1.41(2) .
C56 H56 0.9500 .
C56 C57 1.35(2) .
C57 H57 0.9500 .
C57 C58 1.41(2) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.40(2) .
C59 C64 1.36(3) .
C60 H60 0.9500 .
C60 C61 1.39(3) .
C61 H61 0.9500 .
C61 C62 1.35(3) .
C62 H62 0.9500 .
C62 C63 1.32(3) .
C63 H63 0.9500 .
C63 C64 1.41(2) .
C64 C65 1.50(2) .
C65 C66 1.37(2) .
C66 H66 0.9500 .
C66 C67 1.407(19) .
C67 C68 1.50(2) .
C68 C69 1.38(2) .
C68 C73 1.37(2) .
C69 H69 0.9500 .
C69 C70 1.41(3) .
C70 H70 0.9500 .
C70 C71 1.37(3) .
C71 H71 0.9500 .
C71 C72 1.36(2) .
C72 H72 0.9500 .
C72 C73 1.41(2) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
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
O3 H3 O9 0.84 1.99 2.596(13) 128.6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Lu1 O1 C2 C1 -137.3(9) 3_656
Lu1 O1 C2 C1 11.2(14) .
Lu1 O1 C2 C3 41.1(16) 3_656
Lu1 O1 C2 C3 -170.5(10) .
Lu1 O2 C11 N3 -6.4(17) .
Lu1 O2 C11 C12 179.3(8) .
Lu1 O4 C20 C19 -157.6(9) .
Lu1 O4 C20 C21 23.7(19) .
Lu1 O5 C22 C21 -2.0(18) .
Lu1 O5 C22 C23 177.1(8) .
Lu1 O12 C74 N5 -178.2(8) .
Lu1 N1 C1 C2 -7.2(14) .
Lu1 N1 C1 C6 174.8(9) .
Lu1 N1 C9 C8 -175.5(9) .
Lu1 N1 C9 C10 -0.4(15) .
Lu1 N2 N3 Lu2 -161.4(5) .
Lu1 N2 N3 C11 1.0(11) .
Lu1 N2 C10 C9 8.4(15) .
Lu2 O6 C35 C34 -144.5(9) .
Lu2 O6 C35 C36 34.4(17) .
Lu2 O7 C37 C36 -24(2) .
Lu2 O7 C37 C38 156.1(9) .
Lu2 O8 C50 C49 -162.4(8) .
Lu2 O8 C50 C51 17(2) .
Lu2 O9 C52 C51 -7(2) .
Lu2 O9 C52 C53 179.3(10) .
Lu2 O10 C65 C64 -157.9(10) .
Lu2 O10 C65 C66 25(2) .
Lu2 O11 C67 C66 -36.9(17) .
Lu2 O11 C67 C68 143.3(9) .
Lu2 N3 C11 O2 167.5(9) .
Lu2 N3 C11 C12 -18.2(14) .
Lu2 N4 C12 C11 -2.8(15) .
Lu2 N4 C12 C13 179.6(9) .
O1 C2 C3 C4 -177.6(12) .
O2 C11 C12 N4 -171.7(11) .
O2 C11 C12 C13 5.9(18) .
O3 N4 C12 C11 179.9(10) .
O3 N4 C12 C13 2.4(19) .
O4 C20 C21 C22 -3(2) .
O5 C22 C23 C24 179.7(12) .
O5 C22 C23 C28 -1.2(16) .
O6 C35 C36 C37 6(2) .
O7 C37 C38 C39 -172.9(19) .
O7 C37 C38 C43 8(2) .
O8 C50 C51 C52 1(2) .
O9 C52 C53 C54 21(2) .
O9 C52 C53 C58 -160.6(15) .
O10 C65 C66 C67 3(2) .
O11 C67 C68 C69 -153.4(13) .
O11 C67 C68 C73 21.4(17) .
N1 C1 C2 O1 -2.2(16) .
N1 C1 C2 C3 179.3(11) .
N1 C1 C6 C5 -178.3(12) .
N1 C1 C6 C7 0.6(19) .
N1 C9 C10 N2 -5.3(17) .
N2 N3 C11 O2 3.2(16) .
N2 N3 C11 C12 177.5(10) .
N3 N2 C10 C9 -177.6(10) .
N3 C11 C12 N4 13.4(16) .
N3 C11 C12 C13 -168.9(11) .
C1 N1 C9 C8 -2.8(18) .
C1 N1 C9 C10 172.3(11) .
C1 C2 C3 C4 0.7(19) .
C1 C6 C7 C8 -2(2) .
C2 C1 C6 C5 3.8(19) .
C2 C1 C6 C7 -177.4(12) .
C2 C3 C4 C5 0(2) .
C3 C4 C5 C6 1(2) .
C4 C5 C6 C1 -3(2) .
C4 C5 C6 C7 178.2(13) .
C5 C6 C7 C8 177.0(14) .
C6 C1 C2 O1 175.9(11) .
C6 C1 C2 C3 -2.6(18) .
C6 C7 C8 C9 1(2) .
C7 C8 C9 N1 2(2) .
C7 C8 C9 C10 -173.3(12) .
C8 C9 C10 N2 169.7(12) .
C9 N1 C1 C2 179.8(11) .
C9 N1 C1 C6 1.7(18) .
C10 N2 N3 Lu2 24.7(15) .
C10 N2 N3 C11 -173.0(11) .
C14 C15 C16 C17 1(4) .
C14 C19 C20 O4 -29(2) .
C14 C19 C20 C21 149.6(14) .
C15 C14 C19 C18 4(3) .
C15 C14 C19 C20 -178.9(17) .
C15 C16 C17 C18 2(4) .
C16 C17 C18 C19 -2(3) .
C17 C18 C19 C14 -1(3) .
C17 C18 C19 C20 -178.0(18) .
C18 C19 C20 O4 148.0(15) .
C18 C19 C20 C21 -33(2) .
C19 C14 C15 C16 -4(3) .
C19 C20 C21 C22 177.9(12) .
C20 C21 C22 O5 -6.2(19) .
C20 C21 C22 C23 174.6(11) .
C21 C22 C23 C24 -1.0(18) .
C21 C22 C23 C28 178.0(12) .
C22 C23 C24 C25 -178.9(13) .
C22 C23 C28 C27 -178.7(14) .
C23 C24 C25 C26 -2(2) .
C24 C23 C28 C27 0(2) .
C24 C25 C26 C27 -1(3) .
C25 C26 C27 C28 3(3) .
C26 C27 C28 C23 -3(3) .
C28 C23 C24 C25 2(2) .
C29 C30 C31 C32 -2(2) .
C29 C34 C35 O6 15.7(17) .
C29 C34 C35 C36 -163.2(13) .
C30 C29 C34 C33 0(2) .
C30 C29 C34 C35 177.1(13) .
C30 C31 C32 C33 1(2) .
C31 C32 C33 C34 0(2) .
C32 C33 C34 C29 0(2) .
C32 C33 C34 C35 -177.7(12) .
C33 C34 C35 O6 -167.0(12) .
C33 C34 C35 C36 14(2) .
C34 C29 C30 C31 1(2) .
C34 C35 C36 C37 -174.7(13) .
C35 C36 C37 O7 -11(2) .
C35 C36 C37 C38 169.2(13) .
C36 C37 C38 C39 7(3) .
C36 C37 C38 C43 -171.7(16) .
C37 C38 C39 C40 179(2) .
C37 C38 C43 C42 179.3(16) .
C38 C39 C40 C41 4(5) .
C39 C38 C43 C42 1(3) .
C39 C40 C41 C42 -3(4) .
C40 C41 C42 C43 1(4) .
C41 C42 C43 C38 0(3) .
C43 C38 C39 C40 -2(4) .
C44 C45 C46 C47 2(2) .
C44 C49 C50 O8 11.9(17) .
C44 C49 C50 C51 -167.2(12) .
C45 C44 C49 C48 -1.6(19) .
C45 C44 C49 C50 177.4(12) .
C45 C46 C47 C48 -1(2) .
C46 C47 C48 C49 -0.5(19) .
C47 C48 C49 C44 1.9(18) .
C47 C48 C49 C50 -177.0(12) .
C48 C49 C50 O8 -169.1(12) .
C48 C49 C50 C51 11.8(19) .
C49 C44 C45 C46 0(2) .
C49 C50 C51 C52 -179.9(13) .
C50 C51 C52 O9 -5(2) .
C50 C51 C52 C53 168.2(14) .
C51 C52 C53 C54 -153.1(14) .
C51 C52 C53 C58 26(2) .
C52 C53 C54 C55 -178.7(15) .
C52 C53 C58 C57 -179.7(15) .
C53 C54 C55 C56 -1(2) .
C54 C53 C58 C57 -1(2) .
C54 C55 C56 C57 -3(3) .
C55 C56 C57 C58 4(3) .
C56 C57 C58 C53 -2(3) .
C58 C53 C54 C55 2(2) .
C59 C60 C61 C62 0(3) .
C59 C64 C65 O10 26(2) .
C59 C64 C65 C66 -156.8(15) .
C60 C59 C64 C63 1(2) .
C60 C59 C64 C65 178.7(15) .
C60 C61 C62 C63 1(3) .
C61 C62 C63 C64 -1(3) .
C62 C63 C64 C59 0(3) .
C62 C63 C64 C65 -177.6(17) .
C63 C64 C65 O10 -156.4(15) .
C63 C64 C65 C66 21(2) .
C64 C59 C60 C61 -1(2) .
C64 C65 C66 C67 -174.2(13) .
C65 C66 C67 O11 3(2) .
C65 C66 C67 C68 -176.7(13) .
C66 C67 C68 C69 26.8(19) .
C66 C67 C68 C73 -158.4(12) .
C67 C68 C69 C70 173.8(14) .
C67 C68 C73 C72 -176.5(12) .
C68 C69 C70 C71 2(3) .
C69 C68 C73 C72 -1(2) .
C69 C70 C71 C72 0(3) .
C70 C71 C72 C73 -2(3) .
C71 C72 C73 C68 3(2) .
C73 C68 C69 C70 -1(2) .
C75 N5 C74 O12 177.3(13) .
C76 N5 C74 O12 -1(2) .
