# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6075
_database_code_depnum_ccdc_archive 'CCDC 2288512'
loop_
_audit_author_name
_audit_author_address
'Zhengqi Chai'
;Peking University
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H53 Lu N3, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C69 H97 K Lu N5 O7'
_chemical_formula_weight         1322.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu C N H O K'
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.14485(19)
_cell_length_b                   24.5981(7)
_cell_length_c                   27.0702(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6755.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21139
_cell_measurement_temperature    167(19)
_cell_measurement_theta_max      30.0960
_cell_measurement_theta_min      2.4080
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      167(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -3.00   0.50    1.15    --   -7.30  82.00-153.61   52
  2  ω     -9.00  17.00   0.50    1.15    --   -7.30  57.00 -30.00   52
  3  ω    -40.00  17.00   0.50    1.15    --   -7.30 -57.00-120.00  114
  4  ω    -35.00  74.00   0.50    1.15    --    7.60  19.00 -30.00  218
  5  ω    -30.00  87.00   0.50    1.15    --    7.60  77.00   0.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0020884000
_diffrn_orient_matrix_UB_12      0.0279896000
_diffrn_orient_matrix_UB_13      -0.0062151000
_diffrn_orient_matrix_UB_21      0.0044162000
_diffrn_orient_matrix_UB_22      -0.0067960000
_diffrn_orient_matrix_UB_23      -0.0254122000
_diffrn_orient_matrix_UB_31      -0.0697688000
_diffrn_orient_matrix_UB_32      -0.0012818000
_diffrn_orient_matrix_UB_33      -0.0014453000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                11964
_reflns_number_total             13286
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 4869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      0.982
_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)+(0.0214P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C67-C66
 1.45 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 C30(H30), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.36200(2) 0.74747(2) 0.68893(2) 0.01912(5) Uani 1 1 d . . . . .
N1 N 0.2099(3) 0.74089(15) 0.74894(11) 0.0249(8) Uani 1 1 d . . . . .
H1 H 0.149(4) 0.7246(17) 0.7412(15) 0.028(12) Uiso 1 1 d . . . . .
N2 N 0.2988(3) 0.83817(13) 0.67538(11) 0.0218(7) Uani 1 1 d . . . . .
N3 N 0.5095(3) 0.81466(13) 0.66160(11) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.5236(3) 0.70208(16) 0.74407(14) 0.0235(8) Uani 1 1 d . . . . .
C2 C 0.4956(3) 0.74114(17) 0.77312(13) 0.0220(8) Uani 1 1 d . . . . .
C3 C 0.4389(3) 0.78381(16) 0.79677(13) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.3129(4) 0.77263(15) 0.82397(13) 0.0227(8) Uani 1 1 d . . . . .
C5 C 0.2089(3) 0.7498(2) 0.79881(11) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.5950(4) 0.65108(16) 0.75039(14) 0.0267(9) Uani 1 1 d . . . . .
C7 C 0.5321(4) 0.60576(18) 0.76908(17) 0.0406(11) Uani 1 1 d . . . . .
H7 H 0.444187 0.609153 0.780724 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5935(5) 0.5554(2) 0.7714(2) 0.0527(13) Uani 1 1 d . . . . .
H8 H 0.545905 0.524583 0.782731 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7240(5) 0.5500(2) 0.75708(19) 0.0523(14) Uani 1 1 d . . . . .
H9 H 0.767660 0.515933 0.759507 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7886(5) 0.5947(2) 0.73944(19) 0.0501(13) Uani 1 1 d . . . . .
H10 H 0.878137 0.591496 0.729596 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7266(4) 0.64459(19) 0.73561(16) 0.0358(10) Uani 1 1 d . . . . .
H11 H 0.773664 0.674846 0.722792 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5074(3) 0.83622(16) 0.80130(13) 0.0252(9) Uani 1 1 d . . . . .
C13 C 0.6341(4) 0.84444(16) 0.78150(14) 0.0295(9) Uani 1 1 d . . . . .
H13 H 0.678340 0.814770 0.766328 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6960(4) 0.89442(19) 0.78348(16) 0.0373(11) Uani 1 1 d . . . . .
H14 H 0.781035 0.898676 0.769257 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6354(4) 0.93842(18) 0.80602(17) 0.0437(11) Uani 1 1 d . . . . .
H15 H 0.677436 0.972902 0.807095 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5123(4) 0.93100(18) 0.82689(17) 0.0419(11) Uani 1 1 d . . . . .
H16 H 0.470007 0.960583 0.842958 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4500(4) 0.88114(16) 0.82467(14) 0.0312(9) Uani 1 1 d . . . . .
H17 H 0.365636 0.877185 0.839461 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3157(4) 0.78060(15) 0.87813(14) 0.0254(8) Uani 1 1 d . . . . .
C19 C 0.4324(4) 0.77166(16) 0.90458(14) 0.0307(9) Uani 1 1 d . . . . .
H19 H 0.509694 0.760886 0.887343 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4374(5) 0.77825(18) 0.95563(16) 0.0410(11) Uani 1 1 d . . . . .
H20 H 0.517139 0.770733 0.972739 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3284(5) 0.7955(2) 0.98176(16) 0.0503(13) Uani 1 1 d . . . . .
H21 H 0.332187 0.799968 1.016594 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2140(5) 0.8061(2) 0.95614(16) 0.0501(13) Uani 1 1 d . . . . .
H22 H 0.138381 0.818466 0.973553 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2072(4) 0.79922(19) 0.90558(15) 0.0382(11) Uani 1 1 d . . . . .
H23 H 0.127110 0.807246 0.888934 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0862(4) 0.72987(15) 0.82452(12) 0.0248(9) Uani 1 1 d . . . . .
C25 C 0.0908(4) 0.68837(19) 0.85899(15) 0.0382(10) Uani 1 1 d . . . . .
H25 H 0.173349 0.672985 0.867891 0.046 Uiso 1 1 calc R U . . .
C26 C -0.0235(5) 0.6691(2) 0.88060(17) 0.0497(13) Uani 1 1 d . . . . .
H26 H -0.018754 0.640647 0.904314 0.060 Uiso 1 1 calc R U . . .
C27 C -0.1437(5) 0.6906(2) 0.86802(16) 0.0459(12) Uani 1 1 d . . . . .
H27 H -0.221653 0.677680 0.883476 0.055 Uiso 1 1 calc R U . . .
C28 C -0.1510(4) 0.73102(18) 0.83306(16) 0.0388(11) Uani 1 1 d . . . . .
H28 H -0.234250 0.745411 0.823664 0.047 Uiso 1 1 calc R U . . .
C29 C -0.0364(3) 0.75071(18) 0.81152(12) 0.0305(8) Uani 1 1 d . . . . .
H29 H -0.041800 0.778831 0.787549 0.037 Uiso 1 1 calc R U . . .
C30 C 0.1938(4) 0.87657(15) 0.68760(18) 0.0269(9) Uani 1 1 d . . . . .
H30 H 0.209483 0.911154 0.669092 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0628(4) 0.8529(2) 0.67137(19) 0.0507(13) Uani 1 1 d . . . . .
H31A H 0.065112 0.845704 0.635784 0.076 Uiso 1 1 calc R U . . .
H31B H -0.007870 0.878920 0.678631 0.076 Uiso 1 1 calc R U . . .
H31C H 0.046365 0.818946 0.689210 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1879(5) 0.88936(19) 0.74264(16) 0.0411(11) Uani 1 1 d . . . . .
H32A H 0.175430 0.855584 0.761277 0.062 Uiso 1 1 calc R U . . .
H32B H 0.113962 0.913994 0.749143 0.062 Uiso 1 1 calc R U . . .
H32C H 0.270396 0.906710 0.752908 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4238(4) 0.85485(16) 0.67063(14) 0.0251(9) Uani 1 1 d . . . . .
C34 C 0.4656(4) 0.91307(16) 0.67827(16) 0.0352(10) Uani 1 1 d . . . . .
H34A H 0.389114 0.937022 0.674214 0.053 Uiso 1 1 calc R U . . .
H34B H 0.533138 0.922678 0.653921 0.053 Uiso 1 1 calc R U . . .
H34C H 0.501539 0.917361 0.711639 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6502(4) 0.82708(16) 0.65436(15) 0.0291(9) Uani 1 1 d . . . . .
H35 H 0.677377 0.855274 0.678946 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7304(4) 0.77608(18) 0.66310(17) 0.0369(10) Uani 1 1 d . . . . .
H36A H 0.719926 0.764378 0.697477 0.055 Uiso 1 1 calc R U . . .
H36B H 0.823646 0.783634 0.656516 0.055 Uiso 1 1 calc R U . . .
H36C H 0.699674 0.747229 0.640958 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6790(4) 0.8484(2) 0.60222(16) 0.0440(12) Uani 1 1 d . . . . .
H37A H 0.659701 0.819937 0.577970 0.066 Uiso 1 1 calc R U . . .
H37B H 0.772016 0.858789 0.599807 0.066 Uiso 1 1 calc R U . . .
H37C H 0.623512 0.880230 0.595560 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3855(3) 0.65963(16) 0.63197(14) 0.0274(9) Uani 1 1 d . . . . .
C39 C 0.3799(4) 0.70400(17) 0.59916(14) 0.0305(9) Uani 1 1 d . . . . .
C40 C 0.2532(4) 0.72726(16) 0.60159(15) 0.0291(9) Uani 1 1 d . . . . .
C41 C 0.1793(4) 0.69683(16) 0.63615(13) 0.0247(9) Uani 1 1 d . . . . .
C42 C 0.2603(4) 0.65497(16) 0.65492(15) 0.0251(9) Uani 1 1 d . . . . .
C43 C 0.4970(4) 0.6197(2) 0.63591(17) 0.0455(13) Uani 1 1 d . . . . .
H43A H 0.580426 0.639451 0.639417 0.068 Uiso 1 1 calc R U . . .
H43B H 0.499974 0.597218 0.606052 0.068 Uiso 1 1 calc R U . . .
H43C H 0.483503 0.596418 0.664843 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4855(5) 0.7201(2) 0.56237(16) 0.0518(14) Uani 1 1 d . . . . .
H44A H 0.487243 0.759758 0.559068 0.078 Uiso 1 1 calc R U . . .
H44B H 0.465938 0.703658 0.530215 0.078 Uiso 1 1 calc R U . . .
H44C H 0.571455 0.707270 0.574038 0.078 Uiso 1 1 calc R U . . .
C45 C 0.2044(5) 0.77236(18) 0.56898(17) 0.0456(12) Uani 1 1 d . . . . .
H45A H 0.109729 0.777646 0.574410 0.068 Uiso 1 1 calc R U . . .
H45B H 0.219957 0.762850 0.534314 0.068 Uiso 1 1 calc R U . . .
H45C H 0.251543 0.806004 0.576942 0.068 Uiso 1 1 calc R U . . .
C46 C 0.0342(4) 0.7033(2) 0.64740(17) 0.0390(11) Uani 1 1 d . . . . .
H46A H 0.023036 0.728629 0.675005 0.058 Uiso 1 1 calc R U . . .
H46B H -0.003169 0.667871 0.656287 0.058 Uiso 1 1 calc R U . . .
H46C H -0.011234 0.717509 0.618191 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2182(5) 0.61095(17) 0.6900(2) 0.0422(11) Uani 1 1 d . . . . .
H47A H 0.295663 0.590190 0.700570 0.063 Uiso 1 1 calc R U . . .
H47B H 0.155943 0.586621 0.673317 0.063 Uiso 1 1 calc R U . . .
H47C H 0.175647 0.627309 0.718853 0.063 Uiso 1 1 calc R U . . .
K1 K 0.04914(8) 0.48382(4) 0.52081(3) 0.02794(19) Uani 1 1 d . . . . .
O1 O -0.1077(3) 0.50043(12) 0.60599(11) 0.0407(8) Uani 1 1 d . . . . .
O2 O 0.0366(3) 0.40253(13) 0.59301(10) 0.0391(7) Uani 1 1 d . . . . .
O3 O -0.1672(3) 0.49258(13) 0.45215(11) 0.0454(8) Uani 1 1 d . . . . .
O4 O 0.0387(3) 0.41506(12) 0.43804(11) 0.0415(7) Uani 1 1 d . . . . .
O5 O 0.1451(3) 0.59020(11) 0.50740(10) 0.0322(6) Uani 1 1 d . . . . .
O6 O 0.3241(3) 0.50267(13) 0.52030(12) 0.0418(8) Uani 1 1 d . . . . .
N4 N -0.1389(3) 0.57925(14) 0.52523(13) 0.0353(8) Uani 1 1 d . . . . .
N5 N 0.2346(3) 0.38953(15) 0.51522(14) 0.0371(9) Uani 1 1 d . . . . .
C48 C -0.1765(5) 0.5872(2) 0.57715(17) 0.0501(13) Uani 1 1 d . . . . .
H48A H -0.250297 0.613425 0.578755 0.060 Uiso 1 1 calc R U . . .
H48B H -0.100997 0.603090 0.595239 0.060 Uiso 1 1 calc R U . . .
C49 C -0.2176(4) 0.5351(2) 0.60248(18) 0.0462(12) Uani 1 1 d . . . . .
H49A H -0.251930 0.543274 0.635905 0.055 Uiso 1 1 calc R U . . .
H49B H -0.288402 0.517170 0.583319 0.055 Uiso 1 1 calc R U . . .
C50 C -0.1388(5) 0.45110(19) 0.63091(17) 0.0461(12) Uani 1 1 d . . . . .
H50A H -0.201330 0.429503 0.610835 0.055 Uiso 1 1 calc R U . . .
H50B H -0.181055 0.459262 0.663034 0.055 Uiso 1 1 calc R U . . .
C51 C -0.0155(5) 0.4195(2) 0.63907(16) 0.0488(13) Uani 1 1 d . . . . .
H51A H 0.049943 0.442334 0.656547 0.059 Uiso 1 1 calc R U . . .
H51B H -0.034505 0.387328 0.659860 0.059 Uiso 1 1 calc R U . . .
C52 C 0.1487(5) 0.36869(19) 0.59899(17) 0.0457(11) Uani 1 1 d . . . . .
H52A H 0.127369 0.338267 0.621560 0.055 Uiso 1 1 calc R U . . .
H52B H 0.221892 0.389838 0.613691 0.055 Uiso 1 1 calc R U . . .
C53 C 0.1899(5) 0.34666(19) 0.54936(17) 0.0461(12) Uani 1 1 d . . . . .
H53A H 0.262169 0.320111 0.554134 0.055 Uiso 1 1 calc R U . . .
H53B H 0.114580 0.327174 0.534322 0.055 Uiso 1 1 calc R U . . .
C54 C -0.2547(4) 0.5689(2) 0.49476(19) 0.0510(14) Uani 1 1 d . . . . .
H54A H -0.302212 0.603625 0.489691 0.061 Uiso 1 1 calc R U . . .
H54B H -0.314401 0.544093 0.512868 0.061 Uiso 1 1 calc R U . . .
C55 C -0.2244(5) 0.5444(2) 0.4450(2) 0.0552(14) Uani 1 1 d . . . . .
H55A H -0.306418 0.540932 0.425421 0.066 Uiso 1 1 calc R U . . .
H55B H -0.162636 0.568139 0.426645 0.066 Uiso 1 1 calc R U . . .
C56 C -0.1422(5) 0.4655(2) 0.40676(18) 0.0550(13) Uani 1 1 d . . . . .
H56A H -0.078508 0.486780 0.386948 0.066 Uiso 1 1 calc R U . . .
H56B H -0.225061 0.462383 0.387651 0.066 Uiso 1 1 calc R U . . .
C57 C -0.0882(5) 0.4106(2) 0.41630(18) 0.0557(14) Uani 1 1 d . . . . .
H57A H -0.147742 0.390484 0.438767 0.067 Uiso 1 1 calc R U . . .
H57B H -0.081970 0.390152 0.384890 0.067 Uiso 1 1 calc R U . . .
C58 C 0.0996(5) 0.3632(2) 0.44227(18) 0.0486(12) Uani 1 1 d . . . . .
H58A H 0.105987 0.346215 0.409214 0.058 Uiso 1 1 calc R U . . .
H58B H 0.045055 0.339408 0.463495 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2354(5) 0.3686(2) 0.46423(17) 0.0484(13) Uani 1 1 d . . . . .
H59A H 0.278821 0.332612 0.463861 0.058 Uiso 1 1 calc R U . . .
H59B H 0.288226 0.393439 0.443311 0.058 Uiso 1 1 calc R U . . .
C60 C -0.0713(4) 0.62842(19) 0.50728(17) 0.0428(11) Uani 1 1 d . . . . .
H60A H -0.121911 0.660791 0.517861 0.051 Uiso 1 1 calc R U . . .
H60B H -0.070456 0.627897 0.470709 0.051 Uiso 1 1 calc R U . . .
C61 C 0.0683(4) 0.63365(18) 0.52565(17) 0.0433(11) Uani 1 1 d . . . . .
H61A H 0.106058 0.668651 0.514439 0.052 Uiso 1 1 calc R U . . .
H61B H 0.069089 0.633235 0.562215 0.052 Uiso 1 1 calc R U . . .
C62 C 0.2788(4) 0.5973(2) 0.5208(2) 0.0489(13) Uani 1 1 d . . . . .
H62A H 0.287396 0.596424 0.557227 0.059 Uiso 1 1 calc R U . . .
H62B H 0.310409 0.633076 0.508993 0.059 Uiso 1 1 calc R U . . .
C63 C 0.3595(4) 0.5536(2) 0.49882(18) 0.0491(13) Uani 1 1 d . . . . .
H63A H 0.344922 0.552392 0.462676 0.059 Uiso 1 1 calc R U . . .
H63B H 0.454089 0.561009 0.504823 0.059 Uiso 1 1 calc R U . . .
C64 C 0.4096(4) 0.4598(2) 0.50492(19) 0.0498(13) Uani 1 1 d . . . . .
H64A H 0.501558 0.468530 0.514211 0.060 Uiso 1 1 calc R U . . .
H64B H 0.405529 0.455798 0.468561 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3678(4) 0.4077(2) 0.52925(19) 0.0525(13) Uani 1 1 d . . . . .
H65A H 0.431782 0.378883 0.520522 0.063 Uiso 1 1 calc R U . . .
H65B H 0.370913 0.412635 0.565530 0.063 Uiso 1 1 calc R U . . .
O7 O 0.4061(5) 0.4797(3) 0.37849(17) 0.123(2) Uani 1 1 d . . . . .
C66 C 0.2796(7) 0.4921(5) 0.3618(3) 0.145(5) Uani 1 1 d D . . . .
H66A H 0.214911 0.467731 0.377948 0.174 Uiso 1 1 calc R U . . .
H66B H 0.257494 0.529996 0.370912 0.174 Uiso 1 1 calc R U . . .
C67 C 0.2717(7) 0.4862(5) 0.3123(3) 0.139(4) Uani 1 1 d D . . . .
H67A H 0.230931 0.518846 0.297295 0.167 Uiso 1 1 calc R U . . .
H67B H 0.217152 0.454170 0.303924 0.167 Uiso 1 1 calc R U . . .
C68 C 0.4071(6) 0.4790(4) 0.2937(2) 0.102(3) Uani 1 1 d . . . . .
H68A H 0.414595 0.444945 0.274392 0.122 Uiso 1 1 calc R U . . .
H68B H 0.432986 0.509934 0.272360 0.122 Uiso 1 1 calc R U . . .
C69 C 0.4889(6) 0.4767(3) 0.3375(2) 0.0729(17) Uani 1 1 d . . . . .
H69A H 0.539693 0.442377 0.338160 0.087 Uiso 1 1 calc R U . . .
H69B H 0.551828 0.507496 0.337771 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 N1 2.246(3) . ?
Lu1 N2 2.350(3) . ?
Lu1 N3 2.349(3) . ?
Lu1 C1 2.482(4) . ?
Lu1 C2 2.656(3) . ?
Lu1 C33 2.759(4) . ?
Lu1 C38 2.665(4) . ?
Lu1 C39 2.661(4) . ?
Lu1 C40 2.656(4) . ?
Lu1 C41 2.651(4) . ?
Lu1 C42 2.663(4) . ?
N1 H1 0.76(4) . ?
N1 C5 1.367(4) . ?
N2 C30 1.462(5) . ?
N2 C33 1.339(5) . ?
N3 C33 1.339(5) . ?
N3 C35 1.473(5) . ?
C1 C2 1.274(5) . ?
C1 C6 1.459(5) . ?
C2 C3 1.357(5) . ?
C3 C4 1.501(5) . ?
C3 C12 1.470(5) . ?
C4 C5 1.376(5) . ?
C4 C18 1.479(5) . ?
C5 C24 1.508(5) . ?
C6 C7 1.380(6) . ?
C6 C11 1.402(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 C17 1.400(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(5) . ?
C18 C23 1.405(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 C29 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.516(6) . ?
C30 C32 1.524(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.508(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.514(6) . ?
C35 C37 1.534(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.408(6) . ?
C38 C42 1.419(5) . ?
C38 C43 1.502(6) . ?
C39 C40 1.408(5) . ?
C39 C44 1.515(5) . ?
C40 C41 1.414(5) . ?
C40 C45 1.502(6) . ?
C41 C42 1.412(6) . ?
C41 C46 1.511(5) . ?
C42 C47 1.501(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
K1 O1 2.831(3) . ?
K1 O2 2.799(3) . ?
K1 O3 2.884(3) . ?
K1 O4 2.809(3) . ?
K1 O5 2.815(3) . ?
K1 O6 2.828(3) . ?
K1 N4 3.027(3) . ?
K1 N5 2.991(4) . ?
O1 C49 1.407(5) . ?
O1 C50 1.424(5) . ?
O2 C51 1.417(5) . ?
O2 C52 1.418(5) . ?
O3 C55 1.414(6) . ?
O3 C56 1.421(6) . ?
O4 C57 1.420(5) . ?
O4 C58 1.421(6) . ?
O5 C61 1.412(5) . ?
O5 C62 1.415(5) . ?
O6 C63 1.428(6) . ?
O6 C64 1.427(6) . ?
N4 C48 1.469(5) . ?
N4 C54 1.458(6) . ?
N4 C60 1.473(6) . ?
N5 C53 1.474(6) . ?
N5 C59 1.473(6) . ?
N5 C65 1.473(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.511(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.489(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.508(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.479(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.506(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.506(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.476(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.502(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O7 C66 1.395(8) . ?
O7 C69 1.393(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.350(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.474(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.451(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

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
N1 Lu1 N2 89.66(12) . . ?
N1 Lu1 N3 135.74(12) . . ?
N1 Lu1 C1 89.22(12) . . ?
N1 Lu1 C2 74.09(11) . . ?
N1 Lu1 C33 110.79(12) . . ?
N1 Lu1 C38 114.91(13) . . ?
N1 Lu1 C39 132.71(12) . . ?
N1 Lu1 C40 110.17(12) . . ?
N1 Lu1 C41 82.85(12) . . ?
N1 Lu1 C42 85.54(12) . . ?
N2 Lu1 C1 134.50(12) . . ?
N2 Lu1 C2 109.19(12) . . ?
N2 Lu1 C33 28.98(11) . . ?
N2 Lu1 C38 134.73(11) . . ?
N2 Lu1 C39 104.93(12) . . ?
N2 Lu1 C40 85.73(12) . . ?
N2 Lu1 C41 99.87(12) . . ?
N2 Lu1 C42 130.66(12) . . ?
N3 Lu1 N2 57.09(11) . . ?
N3 Lu1 C1 94.88(12) . . ?
N3 Lu1 C2 89.22(11) . . ?
N3 Lu1 C33 29.00(11) . . ?
N3 Lu1 C38 109.34(11) . . ?
N3 Lu1 C39 87.22(11) . . ?
N3 Lu1 C40 96.66(12) . . ?
N3 Lu1 C41 127.31(11) . . ?
N3 Lu1 C42 137.66(12) . . ?
C1 Lu1 C2 28.44(12) . . ?
C1 Lu1 C33 112.86(12) . . ?
C1 Lu1 C38 85.65(12) . . ?
C1 Lu1 C39 108.86(13) . . ?
C1 Lu1 C40 136.50(13) . . ?
C1 Lu1 C41 125.06(13) . . ?
C1 Lu1 C42 94.56(13) . . ?
C2 Lu1 C33 95.41(12) . . ?
C2 Lu1 C38 113.78(12) . . ?
C2 Lu1 C39 136.47(12) . . ?
C2 Lu1 C42 116.38(12) . . ?
C38 Lu1 C33 130.68(12) . . ?
C39 Lu1 C33 101.84(12) . . ?
C39 Lu1 C38 30.66(12) . . ?
C39 Lu1 C42 50.75(12) . . ?
C40 Lu1 C2 164.74(12) . . ?
C40 Lu1 C33 96.53(12) . . ?
C40 Lu1 C38 50.98(12) . . ?
C40 Lu1 C39 30.71(12) . . ?
C40 Lu1 C42 51.04(12) . . ?
C41 Lu1 C2 142.33(12) . . ?
C41 Lu1 C33 120.78(11) . . ?
C41 Lu1 C38 50.93(11) . . ?
C41 Lu1 C39 50.71(11) . . ?
C41 Lu1 C40 30.89(12) . . ?
C41 Lu1 C42 30.81(12) . . ?
C42 Lu1 C33 147.55(12) . . ?
C42 Lu1 C38 30.88(11) . . ?
Lu1 N1 H1 113(3) . . ?
C5 N1 Lu1 135.0(2) . . ?
C5 N1 H1 111(3) . . ?
C30 N2 Lu1 141.0(3) . . ?
C33 N2 Lu1 92.7(2) . . ?
C33 N2 C30 120.9(3) . . ?
C33 N3 Lu1 92.8(2) . . ?
C33 N3 C35 120.0(3) . . ?
C35 N3 Lu1 143.6(3) . . ?
C2 C1 Lu1 83.4(2) . . ?
C2 C1 C6 133.4(4) . . ?
C6 C1 Lu1 141.8(3) . . ?
C1 C2 Lu1 68.2(2) . . ?
C1 C2 C3 165.7(4) . . ?
C3 C2 Lu1 98.2(2) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C12 121.1(3) . . ?
C12 C3 C4 121.5(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C18 124.0(3) . . ?
C18 C4 C3 116.5(3) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 C24 114.2(3) . . ?
C4 C5 C24 122.5(3) . . ?
C7 C6 C1 120.5(4) . . ?
C7 C6 C11 116.9(4) . . ?
C11 C6 C1 122.5(4) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C3 121.8(4) . . ?
C17 C12 C3 122.2(3) . . ?
C17 C12 C13 116.0(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C4 120.1(3) . . ?
C19 C18 C23 116.3(4) . . ?
C23 C18 C4 123.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 119.1 . . ?
C22 C23 C18 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C5 121.6(3) . . ?
C25 C24 C29 118.2(4) . . ?
C29 C24 C5 120.1(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
N2 C30 H30 108.7 . . ?
N2 C30 C31 109.0(3) . . ?
N2 C30 C32 112.5(3) . . ?
C31 C30 H30 108.7 . . ?
C31 C30 C32 109.1(4) . . ?
C32 C30 H30 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 Lu1 58.28(19) . . ?
N2 C33 N3 114.0(3) . . ?
N2 C33 C34 123.0(4) . . ?
N3 C33 Lu1 58.2(2) . . ?
N3 C33 C34 122.9(3) . . ?
C34 C33 Lu1 161.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35 108.8 . . ?
N3 C35 C36 109.2(3) . . ?
N3 C35 C37 112.2(3) . . ?
C36 C35 H35 108.8 . . ?
C36 C35 C37 109.0(4) . . ?
C37 C35 H35 108.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 Lu1 74.5(2) . . ?
C39 C38 C42 107.6(3) . . ?
C39 C38 C43 125.6(4) . . ?
C42 C38 Lu1 74.5(2) . . ?
C42 C38 C43 126.2(4) . . ?
C43 C38 Lu1 123.8(3) . . ?
C38 C39 Lu1 74.8(2) . . ?
C38 C39 C44 126.1(4) . . ?
C40 C39 Lu1 74.4(2) . . ?
C40 C39 C38 108.8(3) . . ?
C40 C39 C44 124.7(4) . . ?
C44 C39 Lu1 122.9(3) . . ?
C39 C40 Lu1 74.9(2) . . ?
C39 C40 C41 107.5(4) . . ?
C39 C40 C45 125.0(4) . . ?
C41 C40 Lu1 74.4(2) . . ?
C41 C40 C45 127.2(4) . . ?
C45 C40 Lu1 121.5(3) . . ?
C40 C41 Lu1 74.7(2) . . ?
C40 C41 C46 126.5(4) . . ?
C42 C41 Lu1 75.0(2) . . ?
C42 C41 C40 108.4(3) . . ?
C42 C41 C46 124.8(4) . . ?
C46 C41 Lu1 121.5(3) . . ?
C38 C42 Lu1 74.7(2) . . ?
C38 C42 C47 126.1(4) . . ?
C41 C42 Lu1 74.1(2) . . ?
C41 C42 C38 107.7(3) . . ?
C41 C42 C47 126.0(4) . . ?
C47 C42 Lu1 120.5(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 K1 O3 94.97(9) . . ?
O1 K1 N4 60.12(9) . . ?
O1 K1 N5 120.45(10) . . ?
O2 K1 O1 60.59(9) . . ?
O2 K1 O3 117.96(9) . . ?
O2 K1 O4 97.19(9) . . ?
O2 K1 O5 140.32(9) . . ?
O2 K1 O6 99.51(9) . . ?
O2 K1 N4 119.85(9) . . ?
O2 K1 N5 60.65(9) . . ?
O3 K1 N4 59.20(10) . . ?
O3 K1 N5 120.28(10) . . ?
O4 K1 O1 135.68(9) . . ?
O4 K1 O3 60.16(9) . . ?
O4 K1 O5 118.02(9) . . ?
O4 K1 O6 97.58(9) . . ?
O4 K1 N4 118.35(10) . . ?
O4 K1 N5 61.08(10) . . ?
O5 K1 O1 99.50(8) . . ?
O5 K1 O3 96.35(9) . . ?
O5 K1 O6 60.38(9) . . ?
O5 K1 N4 60.15(9) . . ?
O5 K1 N5 119.78(9) . . ?
O6 K1 O1 122.31(10) . . ?
O6 K1 O3 137.33(9) . . ?
O6 K1 N4 119.64(10) . . ?
O6 K1 N5 60.41(10) . . ?
N5 K1 N4 179.37(10) . . ?
C49 O1 K1 118.5(2) . . ?
C49 O1 C50 111.9(3) . . ?
C50 O1 K1 112.8(2) . . ?
C51 O2 K1 114.9(3) . . ?
C51 O2 C52 111.8(3) . . ?
C52 O2 K1 117.6(2) . . ?
C55 O3 K1 117.9(3) . . ?
C55 O3 C56 112.2(4) . . ?
C56 O3 K1 112.7(3) . . ?
C57 O4 K1 114.3(3) . . ?
C57 O4 C58 111.0(4) . . ?
C58 O4 K1 117.4(2) . . ?
C61 O5 K1 117.9(2) . . ?
C61 O5 C62 110.3(3) . . ?
C62 O5 K1 114.4(3) . . ?
C63 O6 K1 113.2(2) . . ?
C64 O6 K1 118.7(3) . . ?
C64 O6 C63 112.1(3) . . ?
C48 N4 K1 107.7(2) . . ?
C48 N4 C60 109.2(4) . . ?
C54 N4 K1 110.5(3) . . ?
C54 N4 C48 110.8(4) . . ?
C54 N4 C60 109.4(4) . . ?
C60 N4 K1 109.3(2) . . ?
C53 N5 K1 109.2(2) . . ?
C59 N5 K1 108.7(3) . . ?
C59 N5 C53 109.9(4) . . ?
C59 N5 C65 110.1(4) . . ?
C65 N5 K1 109.2(3) . . ?
C65 N5 C53 109.7(4) . . ?
N4 C48 H48A 108.9 . . ?
N4 C48 H48B 108.9 . . ?
N4 C48 C49 113.2(4) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
O1 C49 C48 109.0(4) . . ?
O1 C49 H49A 109.9 . . ?
O1 C49 H49B 109.9 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O1 C50 H50A 109.8 . . ?
O1 C50 H50B 109.8 . . ?
O1 C50 C51 109.2(4) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
O2 C51 C50 109.7(4) . . ?
O2 C51 H51A 109.7 . . ?
O2 C51 H51B 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
O2 C52 H52A 109.8 . . ?
O2 C52 H52B 109.8 . . ?
O2 C52 C53 109.4(4) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
N5 C53 C52 112.8(4) . . ?
N5 C53 H53A 109.0 . . ?
N5 C53 H53B 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
N4 C54 H54A 108.7 . . ?
N4 C54 H54B 108.7 . . ?
N4 C54 C55 114.3(4) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
O3 C55 C54 108.8(4) . . ?
O3 C55 H55A 109.9 . . ?
O3 C55 H55B 109.9 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O3 C56 H56A 109.6 . . ?
O3 C56 H56B 109.6 . . ?
O3 C56 C57 110.1(4) . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
O4 C57 C56 109.8(4) . . ?
O4 C57 H57A 109.7 . . ?
O4 C57 H57B 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O4 C58 H58A 109.6 . . ?
O4 C58 H58B 109.6 . . ?
O4 C58 C59 110.5(4) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
N5 C59 C58 113.3(4) . . ?
N5 C59 H59A 108.9 . . ?
N5 C59 H59B 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
N4 C60 H60A 108.9 . . ?
N4 C60 H60B 108.9 . . ?
N4 C60 C61 113.5(4) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
O5 C61 C60 109.8(4) . . ?
O5 C61 H61A 109.7 . . ?
O5 C61 H61B 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O5 C62 H62A 109.7 . . ?
O5 C62 H62B 109.7 . . ?
O5 C62 C63 109.8(4) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
O6 C63 C62 109.6(4) . . ?
O6 C63 H63A 109.8 . . ?
O6 C63 H63B 109.8 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
O6 C64 H64A 109.8 . . ?
O6 C64 H64B 109.8 . . ?
O6 C64 C65 109.3(4) . . ?
H64A C64 H64B 108.3 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
N5 C65 C64 113.9(4) . . ?
N5 C65 H65A 108.8 . . ?
N5 C65 H65B 108.8 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C69 O7 C66 108.0(5) . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 O7 110.6(6) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C66 C67 H67A 110.2 . . ?
C66 C67 H67B 110.2 . . ?
C66 C67 C68 107.3(6) . . ?
H67A C67 H67B 108.5 . . ?
C68 C67 H67A 110.2 . . ?
C68 C67 H67B 110.2 . . ?
C67 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.8 . . ?
C69 C68 C67 104.9(6) . . ?
C69 C68 H68A 110.8 . . ?
C69 C68 H68B 110.8 . . ?
O7 C69 C68 107.7(5) . . ?
O7 C69 H69A 110.2 . . ?
O7 C69 H69B 110.2 . . ?
C68 C69 H69A 110.2 . . ?
C68 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C5 C4 7.4(7) . . . . ?
Lu1 N1 C5 C24 -169.7(3) . . . . ?
Lu1 N2 C30 C31 -56.0(6) . . . . ?
Lu1 N2 C30 C32 65.2(5) . . . . ?
Lu1 N2 C33 N3 17.8(3) . . . . ?
Lu1 N2 C33 C34 -158.1(3) . . . . ?
Lu1 N3 C33 N2 -17.9(3) . . . . ?
Lu1 N3 C33 C34 158.1(3) . . . . ?
Lu1 N3 C35 C36 8.4(6) . . . . ?
Lu1 N3 C35 C37 129.3(4) . . . . ?
Lu1 C1 C2 C3 18.7(16) . . . . ?
Lu1 C1 C6 C7 -76.9(6) . . . . ?
Lu1 C1 C6 C11 99.5(5) . . . . ?
Lu1 C2 C3 C4 85.6(3) . . . . ?
Lu1 C2 C3 C12 -102.8(3) . . . . ?
Lu1 C38 C39 C40 -67.3(3) . . . . ?
Lu1 C38 C39 C44 119.9(4) . . . . ?
Lu1 C38 C42 C41 67.3(3) . . . . ?
Lu1 C38 C42 C47 -116.9(4) . . . . ?
Lu1 C39 C40 C41 -67.8(3) . . . . ?
Lu1 C39 C40 C45 118.1(4) . . . . ?
Lu1 C40 C41 C42 -68.1(3) . . . . ?
Lu1 C40 C41 C46 118.2(4) . . . . ?
Lu1 C41 C42 C38 -67.7(3) . . . . ?
Lu1 C41 C42 C47 116.5(4) . . . . ?
N1 C5 C24 C25 115.3(4) . . . . ?
N1 C5 C24 C29 -60.4(5) . . . . ?
C1 C2 C3 C4 68.1(16) . . . . ?
C1 C2 C3 C12 -120.3(15) . . . . ?
C1 C6 C7 C8 174.0(4) . . . . ?
C1 C6 C11 C10 -176.1(4) . . . . ?
C2 C1 C6 C7 83.7(6) . . . . ?
C2 C1 C6 C11 -99.9(6) . . . . ?
C2 C3 C4 C5 -55.4(5) . . . . ?
C2 C3 C4 C18 116.8(4) . . . . ?
C2 C3 C12 C13 -0.1(5) . . . . ?
C2 C3 C12 C17 178.7(4) . . . . ?
C3 C4 C5 N1 -5.9(6) . . . . ?
C3 C4 C5 C24 171.0(3) . . . . ?
C3 C4 C18 C19 -31.0(5) . . . . ?
C3 C4 C18 C23 146.3(4) . . . . ?
C3 C12 C13 C14 176.6(4) . . . . ?
C3 C12 C17 C16 -177.0(4) . . . . ?
C4 C3 C12 C13 171.1(3) . . . . ?
C4 C3 C12 C17 -10.1(5) . . . . ?
C4 C5 C24 C25 -61.8(6) . . . . ?
C4 C5 C24 C29 122.4(4) . . . . ?
C4 C18 C19 C20 -179.2(4) . . . . ?
C4 C18 C23 C22 -180.0(4) . . . . ?
C5 C4 C18 C19 140.9(4) . . . . ?
C5 C4 C18 C23 -41.8(6) . . . . ?
C5 C24 C25 C26 -177.2(4) . . . . ?
C5 C24 C29 C28 176.8(4) . . . . ?
C6 C1 C2 Lu1 -168.1(5) . . . . ?
C6 C1 C2 C3 -149.4(14) . . . . ?
C6 C7 C8 C9 3.5(8) . . . . ?
C7 C6 C11 C10 0.5(6) . . . . ?
C7 C8 C9 C10 -2.0(8) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C6 0.8(8) . . . . ?
C11 C6 C7 C8 -2.6(7) . . . . ?
C12 C3 C4 C5 133.0(4) . . . . ?
C12 C3 C4 C18 -54.7(5) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C12 C17 C16 1.9(6) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C12 -0.3(7) . . . . ?
C17 C12 C13 C14 -2.2(5) . . . . ?
C18 C4 C5 N1 -177.5(4) . . . . ?
C18 C4 C5 C24 -0.6(6) . . . . ?
C18 C19 C20 C21 -2.1(7) . . . . ?
C19 C18 C23 C22 -2.6(6) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C22 C23 C18 0.6(8) . . . . ?
C23 C18 C19 C20 3.3(6) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C24 C29 C28 1.0(6) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C26 C27 C28 C29 -1.6(7) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C29 C24 C25 C26 -1.4(6) . . . . ?
C30 N2 C33 Lu1 159.3(4) . . . . ?
C30 N2 C33 N3 177.1(3) . . . . ?
C30 N2 C33 C34 1.2(6) . . . . ?
C33 N2 C30 C31 158.1(4) . . . . ?
C33 N2 C30 C32 -80.6(5) . . . . ?
C33 N3 C35 C36 159.9(3) . . . . ?
C33 N3 C35 C37 -79.2(5) . . . . ?
C35 N3 C33 Lu1 -163.6(4) . . . . ?
C35 N3 C33 N2 178.6(3) . . . . ?
C35 N3 C33 C34 -5.4(5) . . . . ?
C38 C39 C40 Lu1 67.6(3) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C38 C39 C40 C45 -174.4(4) . . . . ?
C39 C38 C42 Lu1 -67.7(3) . . . . ?
C39 C38 C42 C41 -0.4(4) . . . . ?
C39 C38 C42 C47 175.4(4) . . . . ?
C39 C40 C41 Lu1 68.1(3) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C39 C40 C41 C46 -173.7(4) . . . . ?
C40 C41 C42 Lu1 67.9(3) . . . . ?
C40 C41 C42 C38 0.2(4) . . . . ?
C40 C41 C42 C47 -175.6(4) . . . . ?
C42 C38 C39 Lu1 67.7(3) . . . . ?
C42 C38 C39 C40 0.4(4) . . . . ?
C42 C38 C39 C44 -172.4(4) . . . . ?
C43 C38 C39 Lu1 -120.8(4) . . . . ?
C43 C38 C39 C40 171.9(4) . . . . ?
C43 C38 C39 C44 -0.8(6) . . . . ?
C43 C38 C42 Lu1 120.8(4) . . . . ?
C43 C38 C42 C41 -171.9(4) . . . . ?
C43 C38 C42 C47 3.9(7) . . . . ?
C44 C39 C40 Lu1 -119.6(4) . . . . ?
C44 C39 C40 C41 172.6(4) . . . . ?
C44 C39 C40 C45 -1.5(6) . . . . ?
C45 C40 C41 Lu1 -117.9(4) . . . . ?
C45 C40 C41 C42 174.0(4) . . . . ?
C45 C40 C41 C46 0.3(6) . . . . ?
C46 C41 C42 Lu1 -118.3(4) . . . . ?
C46 C41 C42 C38 174.0(4) . . . . ?
C46 C41 C42 C47 -1.7(6) . . . . ?
K1 O1 C49 C48 -47.8(5) . . . . ?
K1 O1 C50 C51 50.5(4) . . . . ?
K1 O2 C51 C50 47.2(5) . . . . ?
K1 O2 C52 C53 -50.6(4) . . . . ?
K1 O3 C55 C54 -49.7(5) . . . . ?
K1 O3 C56 C57 46.6(5) . . . . ?
K1 O4 C57 C56 51.4(5) . . . . ?
K1 O4 C58 C59 -47.4(4) . . . . ?
K1 O5 C61 C60 -51.3(4) . . . . ?
K1 O5 C62 C63 48.1(5) . . . . ?
K1 O6 C63 C62 49.5(4) . . . . ?
K1 O6 C64 C65 -45.6(5) . . . . ?
K1 N4 C48 C49 -48.1(4) . . . . ?
K1 N4 C54 C55 -43.6(5) . . . . ?
K1 N4 C60 C61 -41.9(4) . . . . ?
K1 N5 C53 C52 -44.0(4) . . . . ?
K1 N5 C59 C58 -45.1(5) . . . . ?
K1 N5 C65 C64 -46.4(5) . . . . ?
O1 C50 C51 O2 -66.2(5) . . . . ?
O2 C52 C53 N5 64.6(5) . . . . ?
O3 C56 C57 O4 -66.8(5) . . . . ?
O4 C58 C59 N5 63.9(5) . . . . ?
O5 C62 C63 O6 -66.2(5) . . . . ?
O6 C64 C65 N5 63.0(5) . . . . ?
N4 C48 C49 O1 66.3(5) . . . . ?
N4 C54 C55 O3 63.6(6) . . . . ?
N4 C60 C61 O5 63.6(5) . . . . ?
C48 N4 C54 C55 -162.9(4) . . . . ?
C48 N4 C60 C61 75.7(4) . . . . ?
C49 O1 C50 C51 -172.8(4) . . . . ?
C50 O1 C49 C48 178.3(4) . . . . ?
C51 O2 C52 C53 173.4(4) . . . . ?
C52 O2 C51 C50 -175.5(4) . . . . ?
C53 N5 C59 C58 74.4(5) . . . . ?
C53 N5 C65 C64 -166.2(4) . . . . ?
C54 N4 C48 C49 72.9(5) . . . . ?
C54 N4 C60 C61 -162.9(4) . . . . ?
C55 O3 C56 C57 -177.4(4) . . . . ?
C56 O3 C55 C54 176.8(4) . . . . ?
C57 O4 C58 C59 178.6(4) . . . . ?
C58 O4 C57 C56 -173.1(4) . . . . ?
C59 N5 C53 C52 -163.2(4) . . . . ?
C59 N5 C65 C64 72.8(5) . . . . ?
C60 N4 C48 C49 -166.6(4) . . . . ?
C60 N4 C54 C55 76.7(5) . . . . ?
C61 O5 C62 C63 -176.3(4) . . . . ?
C62 O5 C61 C60 174.8(4) . . . . ?
C63 O6 C64 C65 179.4(4) . . . . ?
C64 O6 C63 C62 -172.9(4) . . . . ?
C65 N5 C53 C52 75.6(5) . . . . ?
C65 N5 C59 C58 -164.6(4) . . . . ?
O7 C66 C67 C68 -10.7(14) . . . . ?
C66 O7 C69 C68 -9.1(10) . . . . ?
C66 C67 C68 C69 4.7(13) . . . . ?
C67 C68 C69 O7 2.8(10) . . . . ?
C69 O7 C66 C67 12.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 473.334
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_12138
_database_code_depnum_ccdc_archive 'CCDC 2288513'
loop_
_audit_author_name
_audit_author_address
'Zhengqi Chai'
;Peking University
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H52 Br Lu N3, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C69 H96 Br K Lu N5 O7'
_chemical_formula_weight         1401.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu C H N O Br K'
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'
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.3921(2)
_cell_length_b                   13.6701(3)
_cell_length_c                   13.8088(3)
_cell_angle_alpha                78.741(2)
_cell_angle_beta                 72.513(2)
_cell_angle_gamma                69.266(2)
_cell_volume                     1741.15(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29861
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.4410
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36970
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  88.00   0.50    0.50    --   -1.70  57.00 -90.00  226
  2  ω    -23.00  88.00   0.50    0.50    --   -1.70  57.00 120.00  222
  3  ω     11.00  37.00   0.50    0.50    --   -1.70  21.00 123.68   52
  4  ω    -14.00  31.00   0.50    0.50    --   -1.70 -82.00  90.00   90
  5  ω     26.00  75.00   0.50    0.50    --    1.70  38.00-150.00   98
  6  ω    -86.00 -56.00   0.50    0.50    --    1.70 -38.00  60.00   60
  7  ω    -83.00 -36.00   0.50    0.50    --    1.70 -82.00 -90.00   94
  8  ω     45.00  91.00   0.50    0.50    --    1.70  19.00  30.00   92
  9  ω    -58.00 -33.00   0.50    0.50    --    1.70 -38.00  90.00   50
 10  ω    -44.00 -18.00   0.50    0.50    --    1.70 -57.00   0.00   52
 11  ω    -25.00   1.00   0.50    0.50    --    1.70  77.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180712000
_diffrn_orient_matrix_UB_12      -0.0397638000
_diffrn_orient_matrix_UB_13      -0.0324007000
_diffrn_orient_matrix_UB_21      0.0128924000
_diffrn_orient_matrix_UB_22      -0.0390590000
_diffrn_orient_matrix_UB_23      0.0411889000
_diffrn_orient_matrix_UB_31      -0.0720786000
_diffrn_orient_matrix_UB_32      0.0014665000
_diffrn_orient_matrix_UB_33      0.0135296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                14711
_reflns_number_total             14745
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.746(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         14745
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.25412
 0.74588
2. Restrained distances
 C69-C68 = O7-C69 = O7-C66 = C67-C66 = C67-C68
 1.54 with sigma of 0.01
 C69-C66
 2.5 with sigma of 0.02
 O7-C67
 2.5 with sigma of 0.02
 C66-C68
 2.5 with sigma of 0.02
 C67-C69
 2.5 with sigma of 0.02
 C68-O7
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
4.a Ternary CH refined with riding coordinates:
 C32(H32), C35(H35)
4.b Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C61(H61A,H61B), C63(H63A,H63B), C65(H65A,H65B), C59(H59A,
 H59B), C58(H58A,H58B), C48(H48A,H48B), C62(H62A,H62B), C60(H60A,H60B),
 C49(H49A,H49B), C56(H56A,H56B), C55(H55A,H55B), C57(H57A,H57B), C54(H54A,H54B),
  C51(H51A,H51B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,H52B), C68(H68A,
 H68B), C67(H67A,H67B), C69(H69A,H69B), C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C7(H7), C29(H29), C25(H25), C17(H17), C10(H10), C14(H14),
 C28(H28), N1(H1), C23(H23), C16(H16), C13(H13), C21(H21), C26(H26), C19(H19),
 C22(H22), C9(H9), C20(H20), C15(H15)
4.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C37(H37A,H37B,
 H37C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C31(H31A,H31B,H31C), C44(H44A,
 H44B,H44C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.87670(2) 0.63550(2) 0.27132(2) 0.02351(4) Uani 1 1 d . . . . .
Br1 Br 0.55935(8) 0.53903(5) -0.18327(4) 0.07236(17) Uani 1 1 d . . . . .
K3 K 1.29070(8) 0.12795(6) -0.13120(6) 0.03168(15) Uani 1 1 d . . . . .
C2 C 0.7889(4) 0.4819(3) 0.2565(3) 0.0260(8) Uani 1 1 d . . . . .
C38 C 1.0028(5) 0.7793(4) 0.2527(4) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.6430(3) 0.7166(2) 0.3663(2) 0.0317(6) Uani 1 1 d . . . . .
C24 C 0.7360(4) 0.5448(3) 0.0893(3) 0.0309(7) Uani 1 1 d . . . . .
C1 C 0.7875(4) 0.5477(3) 0.1760(3) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.8169(3) 0.6433(2) 0.4477(2) 0.0322(6) Uani 1 1 d . . . . .
C42 C 1.1012(4) 0.7028(3) 0.1876(3) 0.0351(8) Uani 1 1 d . . . . .
C18 C 0.6918(4) 0.4302(3) 0.4364(3) 0.0320(7) Uani 1 1 d . . . . .
C11 C 1.2764(5) 0.2188(3) 0.2485(3) 0.0385(8) Uani 1 1 d . . . . .
H11 H 1.214882 0.197047 0.224799 0.046 Uiso 1 1 calc R U . . .
O2 O 1.5055(3) 0.2122(2) -0.1425(2) 0.0439(6) Uani 1 1 d . . . . .
O1 O 1.2426(3) 0.2711(2) 0.0055(2) 0.0386(6) Uani 1 1 d . . . . .
C8 C 1.4592(5) 0.2807(3) 0.3172(4) 0.0483(10) Uani 1 1 d . . . . .
H8 H 1.520797 0.301727 0.341517 0.058 Uiso 1 1 calc R U . . .
C7 C 1.3181(4) 0.3411(3) 0.3292(3) 0.0376(8) Uani 1 1 d . . . . .
H7 H 1.284206 0.404368 0.360839 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7983(5) 0.5788(3) -0.0108(3) 0.0392(8) Uani 1 1 d . . . . .
H29 H 0.876896 0.603674 -0.023255 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6205(4) 0.5087(3) 0.1037(3) 0.0365(8) Uani 1 1 d . . . . .
H25 H 0.576789 0.484848 0.170654 0.044 Uiso 1 1 calc R U . . .
N4 N 0.9969(4) 0.2163(3) 0.0019(3) 0.0413(7) Uani 1 1 d . . . . .
C27 C 0.6319(5) 0.5415(3) -0.0734(3) 0.0436(9) Uani 1 1 d . . . . .
C6 C 1.2240(4) 0.3116(3) 0.2960(3) 0.0309(7) Uani 1 1 d . . . . .
C17 C 0.8686(4) 0.1954(3) 0.3708(3) 0.0350(7) Uani 1 1 d . . . . .
H17 H 0.803396 0.235649 0.331167 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0733(4) 0.3828(2) 0.3067(3) 0.0270(6) Uani 1 1 d . . . . .
C10 C 1.4196(5) 0.1579(3) 0.2361(4) 0.0488(11) Uani 1 1 d . . . . .
H10 H 1.454325 0.094608 0.204280 0.059 Uiso 1 1 calc R U . . .
C64 C 1.1008(5) 0.3372(3) 0.0428(3) 0.0413(9) Uani 1 1 d . . . . .
H64A H 1.069648 0.389906 -0.012729 0.050 Uiso 1 1 calc R U . . .
H64B H 1.096877 0.374966 0.098438 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8683(5) 0.6030(3) 0.5400(3) 0.0409(8) Uani 1 1 d . . . . .
H32 H 0.808485 0.560396 0.585721 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9565(4) 0.3491(3) 0.3461(3) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.9617(4) 0.2392(3) 0.3874(3) 0.0286(7) Uani 1 1 d . . . . .
C14 C 1.0539(5) 0.0750(3) 0.4877(3) 0.0454(10) Uani 1 1 d . . . . .
H14 H 1.118110 0.033989 0.527841 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7465(6) 0.5765(3) -0.0918(3) 0.0464(10) Uani 1 1 d . . . . .
H28 H 0.789980 0.599067 -0.159378 0.056 Uiso 1 1 calc R U . . .
O6 O 1.4537(4) -0.0840(2) -0.0869(3) 0.0650(11) Uani 1 1 d . . . . .
N1 N 1.0610(3) 0.4856(2) 0.2729(2) 0.0286(6) Uani 1 1 d . . . . .
H1 H 1.143890 0.495856 0.245457 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0444(4) 0.7056(3) 0.1061(3) 0.0361(8) Uani 1 1 d . . . . .
C23 C 0.5500(4) 0.4747(4) 0.4298(3) 0.0425(9) Uani 1 1 d . . . . .
H23 H 0.530490 0.503345 0.365318 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8697(5) 0.0939(3) 0.4110(3) 0.0443(10) Uani 1 1 d . . . . .
H16 H 0.805652 0.065685 0.398237 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6775(4) 0.6815(3) 0.4545(3) 0.0333(7) Uani 1 1 d . . . . .
C3 C 0.8118(4) 0.4248(3) 0.3445(3) 0.0277(7) Uani 1 1 d . . . . .
C13 C 1.0537(5) 0.1767(3) 0.4481(3) 0.0365(8) Uani 1 1 d . . . . .
H13 H 1.117122 0.204504 0.462422 0.044 Uiso 1 1 calc R U . . .
C40 C 0.9085(4) 0.7846(3) 0.1197(3) 0.0378(8) Uani 1 1 d . . . . .
C21 C 0.4624(6) 0.4354(5) 0.6099(4) 0.0623(15) Uani 1 1 d . . . . .
H21 H 0.385233 0.436555 0.668415 0.075 Uiso 1 1 calc R U . . .
O4 O 1.3352(5) 0.1466(4) -0.3455(3) 0.0666(11) Uani 1 1 d . . . . .
C26 C 0.5686(4) 0.5069(4) 0.0236(3) 0.0442(9) Uani 1 1 d . . . . .
H26 H 0.490150 0.482065 0.035179 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7144(5) 0.3892(3) 0.5331(3) 0.0413(9) Uani 1 1 d . . . . .
H19 H 0.808797 0.359369 0.540777 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4937(4) 0.7594(3) 0.3612(4) 0.0417(9) Uani 1 1 d . . . . .
H35 H 0.441889 0.710523 0.404662 0.050 Uiso 1 1 calc R U . . .
C43 C 1.2488(5) 0.6390(3) 0.1978(4) 0.0519(11) Uani 1 1 d . . . . .
H43A H 1.247385 0.619753 0.270216 0.078 Uiso 1 1 calc R U . . .
H43B H 1.313345 0.680692 0.166581 0.078 Uiso 1 1 calc R U . . .
H43C H 1.281833 0.575134 0.163257 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4379(6) 0.4775(5) 0.5159(4) 0.0595(13) Uani 1 1 d . . . . .
H22 H 0.342939 0.508911 0.509734 0.071 Uiso 1 1 calc R U . . .
C61 C 1.6468(5) 0.1476(4) -0.1788(5) 0.0611(13) Uani 1 1 d . . . . .
H61A H 1.671281 0.087399 -0.127246 0.073 Uiso 1 1 calc R U . . .
H61B H 1.712890 0.188369 -0.189729 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4857(5) 0.7660(5) 0.2534(5) 0.0594(13) Uani 1 1 d . . . . .
H36A H 0.533155 0.815574 0.210239 0.089 Uiso 1 1 calc R U . . .
H36B H 0.385842 0.790275 0.251019 0.089 Uiso 1 1 calc R U . . .
H36C H 0.532891 0.696376 0.228467 0.089 Uiso 1 1 calc R U . . .
C63 C 1.3404(5) 0.3284(4) -0.0200(4) 0.0505(11) Uani 1 1 d . . . . .
H63A H 1.331475 0.362433 0.039868 0.061 Uiso 1 1 calc R U . . .
H63B H 1.319593 0.384058 -0.076103 0.061 Uiso 1 1 calc R U . . .
O5 O 1.1679(4) -0.0064(2) 0.0168(3) 0.0507(8) Uani 1 1 d . . . . .
N5 N 1.5832(5) 0.0346(3) -0.2647(3) 0.0567(11) Uani 1 1 d . . . . .
C65 C 1.0039(5) 0.2701(3) 0.0820(3) 0.0440(9) Uani 1 1 d . . . . .
H65A H 1.037843 0.216761 0.136223 0.053 Uiso 1 1 calc R U . . .
H65B H 0.907043 0.315086 0.112959 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9427(5) 0.1274(4) 0.0482(5) 0.0610(14) Uani 1 1 d . . . . .
H59A H 0.918846 0.102488 -0.004829 0.073 Uiso 1 1 calc R U . . .
H59B H 0.853868 0.152538 0.101613 0.073 Uiso 1 1 calc R U . . .
C45 C 0.7588(5) 0.9206(3) 0.2522(6) 0.0614(16) Uani 1 1 d . . . . .
H45A H 0.684128 0.934523 0.216943 0.092 Uiso 1 1 calc R U . . .
H45B H 0.789008 0.982925 0.241499 0.092 Uiso 1 1 calc R U . . .
H45C H 0.721745 0.903753 0.325374 0.092 Uiso 1 1 calc R U . . .
C37 C 0.4197(5) 0.8686(4) 0.3998(4) 0.0567(12) Uani 1 1 d . . . . .
H37A H 0.424982 0.864688 0.470234 0.085 Uiso 1 1 calc R U . . .
H37B H 0.319809 0.892761 0.397551 0.085 Uiso 1 1 calc R U . . .
H37C H 0.467048 0.918147 0.356391 0.085 Uiso 1 1 calc R U . . .
C46 C 0.8142(6) 0.8210(4) 0.0475(4) 0.0593(13) Uani 1 1 d . . . . .
H46A H 0.741205 0.785882 0.069856 0.089 Uiso 1 1 calc R U . . .
H46B H 0.871271 0.803680 -0.021286 0.089 Uiso 1 1 calc R U . . .
H46C H 0.768440 0.897253 0.046842 0.089 Uiso 1 1 calc R U . . .
C9 C 1.5108(5) 0.1883(4) 0.2692(4) 0.0519(11) Uani 1 1 d . . . . .
H9 H 1.608038 0.146868 0.259456 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8838(5) 0.8290(3) 0.2103(4) 0.0385(10) Uani 1 1 d . . . . .
C20 C 0.6007(7) 0.3916(4) 0.6182(3) 0.0546(13) Uani 1 1 d . . . . .
H20 H 0.618580 0.362573 0.682988 0.065 Uiso 1 1 calc R U . . .
C58 C 1.0451(6) 0.0361(4) 0.0950(4) 0.0597(13) Uani 1 1 d . . . . .
H58A H 1.072443 0.059846 0.146926 0.072 Uiso 1 1 calc R U . . .
H58B H 0.999484 -0.018481 0.128882 0.072 Uiso 1 1 calc R U . . .
C48 C 0.9042(5) 0.2907(4) -0.0592(5) 0.0586(13) Uani 1 1 d . . . . .
H48A H 0.915880 0.360638 -0.065428 0.070 Uiso 1 1 calc R U . . .
H48B H 0.804146 0.297057 -0.022758 0.070 Uiso 1 1 calc R U . . .
C62 C 1.4882(5) 0.2548(4) -0.0523(4) 0.0520(11) Uani 1 1 d . . . . .
H62A H 1.557570 0.292908 -0.064380 0.062 Uiso 1 1 calc R U . . .
H62B H 1.506731 0.197223 0.002674 0.062 Uiso 1 1 calc R U . . .
O3 O 1.0709(4) 0.2609(3) -0.2226(3) 0.0557(8) Uani 1 1 d . . . . .
C60 C 1.6633(6) 0.1077(4) -0.2773(5) 0.0626(14) Uani 1 1 d . . . . .
H60A H 1.630571 0.168314 -0.326315 0.075 Uiso 1 1 calc R U . . .
H60B H 1.765350 0.071774 -0.306513 0.075 Uiso 1 1 calc R U . . .
C47 C 1.1221(6) 0.6398(4) 0.0176(4) 0.0536(12) Uani 1 1 d . . . . .
H47A H 1.134833 0.565507 0.042014 0.080 Uiso 1 1 calc R U . . .
H47B H 1.215330 0.649707 -0.013117 0.080 Uiso 1 1 calc R U . . .
H47C H 1.066614 0.661445 -0.033471 0.080 Uiso 1 1 calc R U . . .
C49 C 0.9325(6) 0.2604(4) -0.1646(5) 0.0619(14) Uani 1 1 d . . . . .
H49A H 0.924623 0.189376 -0.159566 0.074 Uiso 1 1 calc R U . . .
H49B H 0.860693 0.310558 -0.199206 0.074 Uiso 1 1 calc R U . . .
C56 C 1.3765(7) -0.1510(4) -0.0234(6) 0.079(2) Uani 1 1 d . . . . .
H56A H 1.442063 -0.213897 0.005738 0.095 Uiso 1 1 calc R U . . .
H56B H 1.331306 -0.174633 -0.064236 0.095 Uiso 1 1 calc R U . . .
C55 C 1.5607(7) -0.1351(4) -0.1685(6) 0.084(2) Uani 1 1 d . . . . .
H55A H 1.516925 -0.145153 -0.218804 0.100 Uiso 1 1 calc R U . . .
H55B H 1.617013 -0.205062 -0.142633 0.100 Uiso 1 1 calc R U . . .
C15 C 0.9623(6) 0.0335(3) 0.4693(3) 0.0486(11) Uani 1 1 d . . . . .
H15 H 0.962600 -0.036000 0.496372 0.058 Uiso 1 1 calc R U . . .
C57 C 1.2674(7) -0.0932(4) 0.0589(5) 0.0731(18) Uani 1 1 d . . . . .
H57A H 1.217455 -0.140451 0.106031 0.088 Uiso 1 1 calc R U . . .
H57B H 1.312407 -0.067397 0.098090 0.088 Uiso 1 1 calc R U . . .
C31 C 0.5668(5) 0.6800(4) 0.5556(3) 0.0481(10) Uani 1 1 d . . . . .
H31A H 0.481287 0.674546 0.543697 0.072 Uiso 1 1 calc R U . . .
H31B H 0.542367 0.744958 0.586579 0.072 Uiso 1 1 calc R U . . .
H31C H 0.605279 0.619480 0.601510 0.072 Uiso 1 1 calc R U . . .
C54 C 1.6559(6) -0.0684(4) -0.2185(6) 0.078(2) Uani 1 1 d . . . . .
H54A H 1.697009 -0.057823 -0.166740 0.094 Uiso 1 1 calc R U . . .
H54B H 1.735516 -0.106702 -0.271896 0.094 Uiso 1 1 calc R U . . .
C44 C 1.0251(6) 0.8113(4) 0.3415(4) 0.0560(12) Uani 1 1 d . . . . .
H44A H 0.934613 0.831058 0.393370 0.084 Uiso 1 1 calc R U . . .
H44B H 1.061086 0.871424 0.319457 0.084 Uiso 1 1 calc R U . . .
H44C H 1.094227 0.752476 0.370489 0.084 Uiso 1 1 calc R U . . .
C51 C 1.2431(8) 0.2431(6) -0.3819(4) 0.082(2) Uani 1 1 d . . . . .
H51A H 1.256544 0.245014 -0.456271 0.099 Uiso 1 1 calc R U . . .
H51B H 1.265921 0.303260 -0.369532 0.099 Uiso 1 1 calc R U . . .
C50 C 1.0934(8) 0.2508(6) -0.3276(5) 0.080(2) Uani 1 1 d . . . . .
H50A H 1.028074 0.312681 -0.358146 0.096 Uiso 1 1 calc R U . . .
H50B H 1.073547 0.187168 -0.334423 0.096 Uiso 1 1 calc R U . . .
C53 C 1.5685(8) 0.0226(6) -0.3631(5) 0.081(2) Uani 1 1 d . . . . .
H53A H 1.528876 -0.035636 -0.354070 0.097 Uiso 1 1 calc R U . . .
H53B H 1.664211 0.002182 -0.410606 0.097 Uiso 1 1 calc R U . . .
C52 C 1.4759(9) 0.1188(7) -0.4109(4) 0.087(2) Uani 1 1 d . . . . .
H52A H 1.515042 0.177497 -0.421893 0.104 Uiso 1 1 calc R U . . .
H52B H 1.473389 0.105044 -0.478009 0.104 Uiso 1 1 calc R U . . .
C33 C 1.0215(5) 0.5307(4) 0.5114(4) 0.0520(11) Uani 1 1 d . . . . .
H33A H 1.024262 0.468739 0.484156 0.078 Uiso 1 1 calc R U . . .
H33B H 1.058947 0.508451 0.572166 0.078 Uiso 1 1 calc R U . . .
H33C H 1.079625 0.568439 0.459601 0.078 Uiso 1 1 calc R U . . .
C34 C 0.8572(7) 0.6911(4) 0.5986(4) 0.0616(13) Uani 1 1 d . . . . .
H34A H 0.922625 0.729416 0.557744 0.092 Uiso 1 1 calc R U . . .
H34B H 0.882271 0.660808 0.663415 0.092 Uiso 1 1 calc R U . . .
H34C H 0.759638 0.739555 0.611996 0.092 Uiso 1 1 calc R U . . .
C68 C 1.0385(13) 0.8354(13) -0.2576(14) 0.179(4) Uani 1 1 d D U . . .
H68A H 1.015201 0.780611 -0.203421 0.215 Uiso 1 1 calc R U . . .
H68B H 0.977525 0.850817 -0.305212 0.215 Uiso 1 1 calc R U . . .
C67 C 1.1898(14) 0.8001(14) -0.3123(14) 0.198(5) Uani 1 1 d D U . . .
H67A H 1.199615 0.810439 -0.386849 0.237 Uiso 1 1 calc R U . . .
H67B H 1.232705 0.724361 -0.292709 0.237 Uiso 1 1 calc R U . . .
C69 C 1.0157(13) 0.9335(13) -0.2118(15) 0.193(5) Uani 1 1 d D U . . .
H69A H 0.969277 0.926492 -0.137933 0.232 Uiso 1 1 calc R U . . .
H69B H 0.952239 0.994714 -0.244502 0.232 Uiso 1 1 calc R U . . .
O7 O 1.1567(13) 0.9512(10) -0.2270(11) 0.216(4) Uani 1 1 d D U . . .
C66 C 1.2647(13) 0.8633(13) -0.2848(14) 0.180(4) Uani 1 1 d D U . . .
H66A H 1.329590 0.817713 -0.242646 0.216 Uiso 1 1 calc R U . . .
H66B H 1.321873 0.891833 -0.347668 0.216 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 C2 2.630(4) . ?
Lu1 C38 2.659(5) . ?
Lu1 N3 2.365(3) . ?
Lu1 C1 2.484(3) . ?
Lu1 N2 2.340(3) . ?
Lu1 C42 2.667(3) . ?
Lu1 N1 2.257(3) . ?
Lu1 C41 2.665(3) . ?
Lu1 C30 2.762(3) . ?
Lu1 C40 2.654(3) . ?
Lu1 C39 2.636(4) . ?
Br1 C27 1.896(4) . ?
K3 O2 2.806(3) . ?
K3 O1 2.797(3) . ?
K3 N4 3.007(4) . ?
K3 O6 2.845(3) . ?
K3 O4 2.828(4) . ?
K3 O5 2.794(3) . ?
K3 N5 3.012(4) . ?
K3 O3 2.831(3) . ?
C2 C1 1.286(6) . ?
C2 C3 1.347(6) . ?
C38 C42 1.415(6) . ?
C38 C39 1.421(7) . ?
C38 C44 1.484(7) . ?
N3 C30 1.324(5) . ?
N3 C35 1.471(5) . ?
C24 C1 1.463(5) . ?
C24 C29 1.404(6) . ?
C24 C25 1.399(6) . ?
N2 C32 1.463(5) . ?
N2 C30 1.335(5) . ?
C42 C41 1.408(6) . ?
C42 C43 1.506(6) . ?
C18 C23 1.405(6) . ?
C18 C3 1.481(5) . ?
C18 C19 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C6 1.399(5) . ?
C11 C10 1.401(6) . ?
O2 C61 1.414(6) . ?
O2 C62 1.413(6) . ?
O1 C64 1.427(5) . ?
O1 C63 1.419(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(6) . ?
C8 C9 1.399(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(6) . ?
N4 C65 1.474(6) . ?
N4 C59 1.472(6) . ?
N4 C48 1.461(6) . ?
C27 C28 1.374(7) . ?
C27 C26 1.377(7) . ?
C6 C5 1.503(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.396(5) . ?
C17 C16 1.387(5) . ?
C5 C4 1.372(5) . ?
C5 N1 1.364(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.510(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.526(7) . ?
C32 C34 1.532(6) . ?
C4 C12 1.487(5) . ?
C4 C3 1.498(5) . ?
C12 C13 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(5) . ?
C14 C15 1.370(7) . ?
C28 H28 0.9500 . ?
O6 C56 1.427(6) . ?
O6 C55 1.414(7) . ?
N1 H1 0.8800 . ?
C41 C40 1.427(5) . ?
C41 C47 1.509(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(7) . ?
C30 C31 1.521(5) . ?
C13 H13 0.9500 . ?
C40 C46 1.500(7) . ?
C40 C39 1.412(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(9) . ?
C21 C20 1.378(9) . ?
O4 C51 1.430(9) . ?
O4 C52 1.430(8) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.500(7) . ?
C35 C37 1.535(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C22 H22 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.503(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.497(7) . ?
O5 C58 1.423(6) . ?
O5 C57 1.428(6) . ?
N5 C60 1.469(6) . ?
N5 C54 1.465(8) . ?
N5 C53 1.458(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.505(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C39 1.506(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O3 C49 1.422(7) . ?
O3 C50 1.424(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.464(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.507(8) . ?
C15 H15 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.485(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.496(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.473(11) . ?
C68 C69 1.506(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.509(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 O7 1.516(11) . ?
O7 C66 1.491(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
C2 Lu1 C38 168.81(10) . . ?
C2 Lu1 C42 138.39(13) . . ?
C2 Lu1 C41 118.32(13) . . ?
C2 Lu1 C30 91.92(12) . . ?
C2 Lu1 C40 122.26(14) . . ?
C2 Lu1 C39 148.23(15) . . ?
C38 Lu1 C42 30.82(13) . . ?
C38 Lu1 C41 51.02(14) . . ?
C38 Lu1 C30 99.26(13) . . ?
N3 Lu1 C2 87.47(12) . . ?
N3 Lu1 C38 102.55(13) . . ?
N3 Lu1 C1 91.31(11) . . ?
N3 Lu1 C42 132.86(11) . . ?
N3 Lu1 C41 131.80(11) . . ?
N3 Lu1 C30 28.60(12) . . ?
N3 Lu1 C40 100.91(11) . . ?
N3 Lu1 C39 85.03(12) . . ?
C1 Lu1 C2 28.95(13) . . ?
C1 Lu1 C38 143.78(14) . . ?
C1 Lu1 C42 122.98(12) . . ?
C1 Lu1 C41 95.07(12) . . ?
C1 Lu1 C30 108.10(11) . . ?
C1 Lu1 C40 93.37(12) . . ?
C1 Lu1 C39 120.39(14) . . ?
N2 Lu1 C2 102.77(12) . . ?
N2 Lu1 C38 87.04(14) . . ?
N2 Lu1 N3 56.94(11) . . ?
N2 Lu1 C1 127.76(11) . . ?
N2 Lu1 C42 108.16(12) . . ?
N2 Lu1 C41 137.17(12) . . ?
N2 Lu1 C30 28.84(12) . . ?
N2 Lu1 C40 129.69(12) . . ?
N2 Lu1 C39 98.80(13) . . ?
C42 Lu1 C30 127.90(12) . . ?
N1 Lu1 C2 72.98(12) . . ?
N1 Lu1 C38 101.23(13) . . ?
N1 Lu1 N3 141.18(10) . . ?
N1 Lu1 C1 87.23(11) . . ?
N1 Lu1 N2 94.42(11) . . ?
N1 Lu1 C42 77.48(11) . . ?
N1 Lu1 C41 86.90(11) . . ?
N1 Lu1 C30 117.06(11) . . ?
N1 Lu1 C40 117.90(11) . . ?
N1 Lu1 C39 128.38(13) . . ?
C41 Lu1 C42 30.62(13) . . ?
C41 Lu1 C30 146.71(10) . . ?
C40 Lu1 C38 51.44(15) . . ?
C40 Lu1 C42 51.14(12) . . ?
C40 Lu1 C41 31.13(12) . . ?
C40 Lu1 C30 121.36(11) . . ?
C39 Lu1 C38 31.12(16) . . ?
C39 Lu1 C42 50.97(13) . . ?
C39 Lu1 C41 51.03(12) . . ?
C39 Lu1 C30 95.98(12) . . ?
C39 Lu1 C40 30.96(14) . . ?
O2 K3 N4 120.24(9) . . ?
O2 K3 O6 94.98(11) . . ?
O2 K3 O4 93.63(10) . . ?
O2 K3 N5 61.14(10) . . ?
O2 K3 O3 115.23(10) . . ?
O1 K3 O2 60.71(9) . . ?
O1 K3 N4 60.28(9) . . ?
O1 K3 O6 117.23(12) . . ?
O1 K3 O4 132.76(11) . . ?
O1 K3 N5 120.99(11) . . ?
O1 K3 O3 93.68(10) . . ?
N4 K3 N5 178.57(10) . . ?
O6 K3 N4 119.49(10) . . ?
O6 K3 N5 59.53(11) . . ?
O4 K3 N4 120.03(12) . . ?
O4 K3 O6 102.95(14) . . ?
O4 K3 N5 59.78(14) . . ?
O4 K3 O3 60.22(13) . . ?
O5 K3 O2 132.63(11) . . ?
O5 K3 O1 94.30(10) . . ?
O5 K3 N4 60.66(10) . . ?
O5 K3 O6 59.38(10) . . ?
O5 K3 O4 128.68(12) . . ?
O5 K3 N5 118.22(11) . . ?
O5 K3 O3 105.23(11) . . ?
O3 K3 N4 60.75(11) . . ?
O3 K3 O6 145.10(12) . . ?
O3 K3 N5 119.31(14) . . ?
C1 C2 Lu1 69.2(2) . . ?
C1 C2 C3 165.6(4) . . ?
C3 C2 Lu1 97.0(3) . . ?
C42 C38 Lu1 74.9(2) . . ?
C42 C38 C39 107.1(4) . . ?
C42 C38 C44 127.0(5) . . ?
C39 C38 Lu1 73.5(3) . . ?
C39 C38 C44 125.5(4) . . ?
C44 C38 Lu1 122.6(3) . . ?
C30 N3 Lu1 92.6(2) . . ?
C30 N3 C35 121.4(3) . . ?
C35 N3 Lu1 143.3(3) . . ?
C29 C24 C1 121.8(4) . . ?
C25 C24 C1 120.8(3) . . ?
C25 C24 C29 117.4(4) . . ?
C2 C1 Lu1 81.9(2) . . ?
C2 C1 C24 126.3(3) . . ?
C24 C1 Lu1 151.6(2) . . ?
C32 N2 Lu1 144.1(3) . . ?
C30 N2 Lu1 93.4(2) . . ?
C30 N2 C32 120.1(3) . . ?
C38 C42 Lu1 74.3(2) . . ?
C38 C42 C43 125.0(4) . . ?
C41 C42 Lu1 74.6(2) . . ?
C41 C42 C38 108.6(4) . . ?
C41 C42 C43 126.0(4) . . ?
C43 C42 Lu1 122.9(2) . . ?
C23 C18 C3 121.3(4) . . ?
C19 C18 C23 117.1(4) . . ?
C19 C18 C3 121.6(4) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C61 O2 K3 116.2(3) . . ?
C62 O2 K3 113.3(2) . . ?
C62 O2 C61 111.7(4) . . ?
C64 O1 K3 118.6(2) . . ?
C63 O1 K3 115.5(2) . . ?
C63 O1 C64 111.0(3) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
C65 N4 K3 109.6(2) . . ?
C59 N4 K3 107.3(3) . . ?
C59 N4 C65 110.2(4) . . ?
C48 N4 K3 110.2(3) . . ?
C48 N4 C65 109.6(4) . . ?
C48 N4 C59 110.0(4) . . ?
C28 C27 Br1 119.9(3) . . ?
C28 C27 C26 121.3(4) . . ?
C26 C27 Br1 118.9(4) . . ?
C11 C6 C5 122.3(4) . . ?
C7 C6 C11 118.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C12 121.1(4) . . ?
C4 C5 C6 123.9(3) . . ?
N1 C5 C6 114.2(3) . . ?
N1 C5 C4 121.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
O1 C64 H64A 109.9 . . ?
O1 C64 H64B 109.9 . . ?
O1 C64 C65 108.9(3) . . ?
H64A C64 H64B 108.3 . . ?
C65 C64 H64A 109.9 . . ?
C65 C64 H64B 109.9 . . ?
N2 C32 H32 108.1 . . ?
N2 C32 C33 109.3(3) . . ?
N2 C32 C34 112.4(4) . . ?
C33 C32 H32 108.1 . . ?
C33 C32 C34 110.6(4) . . ?
C34 C32 H32 108.1 . . ?
C5 C4 C12 124.8(3) . . ?
C5 C4 C3 119.4(3) . . ?
C12 C4 C3 115.7(3) . . ?
C17 C12 C4 120.4(3) . . ?
C17 C12 C13 116.9(3) . . ?
C13 C12 C4 122.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C56 O6 K3 116.3(3) . . ?
C55 O6 K3 117.3(3) . . ?
C55 O6 C56 112.0(4) . . ?
Lu1 N1 H1 112.7 . . ?
C5 N1 Lu1 134.7(2) . . ?
C5 N1 H1 112.7 . . ?
C42 C41 Lu1 74.8(2) . . ?
C42 C41 C40 108.2(3) . . ?
C42 C41 C47 124.2(4) . . ?
C40 C41 Lu1 74.0(2) . . ?
C40 C41 C47 127.4(4) . . ?
C47 C41 Lu1 120.3(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
N3 C30 Lu1 58.81(17) . . ?
N3 C30 N2 115.0(3) . . ?
N3 C30 C31 122.5(4) . . ?
N2 C30 Lu1 57.72(18) . . ?
N2 C30 C31 122.4(4) . . ?
C31 C30 Lu1 166.0(3) . . ?
C2 C3 C18 120.1(4) . . ?
C2 C3 C4 119.4(4) . . ?
C18 C3 C4 120.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C41 C40 Lu1 74.9(2) . . ?
C41 C40 C46 127.0(4) . . ?
C46 C40 Lu1 120.9(3) . . ?
C39 C40 Lu1 73.8(2) . . ?
C39 C40 C41 107.1(4) . . ?
C39 C40 C46 125.7(4) . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C51 O4 K3 111.9(4) . . ?
C51 O4 C52 112.8(5) . . ?
C52 O4 K3 120.8(4) . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
N3 C35 H35 108.5 . . ?
N3 C35 C36 109.7(3) . . ?
N3 C35 C37 112.4(4) . . ?
C36 C35 H35 108.5 . . ?
C36 C35 C37 109.2(4) . . ?
C37 C35 H35 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
O2 C61 H61A 109.6 . . ?
O2 C61 H61B 109.6 . . ?
O2 C61 C60 110.3(5) . . ?
H61A C61 H61B 108.1 . . ?
C60 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C63 H63A 109.9 . . ?
O1 C63 H63B 109.9 . . ?
O1 C63 C62 109.1(4) . . ?
H63A C63 H63B 108.3 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C58 O5 K3 119.9(2) . . ?
C58 O5 C57 110.2(4) . . ?
C57 O5 K3 114.3(3) . . ?
C60 N5 K3 107.6(3) . . ?
C54 N5 K3 110.9(3) . . ?
C54 N5 C60 110.2(5) . . ?
C53 N5 K3 108.4(4) . . ?
C53 N5 C60 110.5(5) . . ?
C53 N5 C54 109.2(5) . . ?
N4 C65 C64 113.2(3) . . ?
N4 C65 H65A 108.9 . . ?
N4 C65 H65B 108.9 . . ?
C64 C65 H65A 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
N4 C59 H59A 108.7 . . ?
N4 C59 H59B 108.7 . . ?
N4 C59 C58 114.2(4) . . ?
H59A C59 H59B 107.6 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C38 C39 Lu1 75.3(2) . . ?
C38 C39 C45 124.3(5) . . ?
C40 C39 Lu1 75.2(2) . . ?
C40 C39 C38 109.0(4) . . ?
C40 C39 C45 126.5(5) . . ?
C45 C39 Lu1 119.9(3) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O5 C58 C59 108.9(4) . . ?
O5 C58 H58A 109.9 . . ?
O5 C58 H58B 109.9 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
N4 C48 H48A 108.7 . . ?
N4 C48 H48B 108.7 . . ?
N4 C48 C49 114.0(4) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
O2 C62 C63 110.4(4) . . ?
O2 C62 H62A 109.6 . . ?
O2 C62 H62B 109.6 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C49 O3 K3 113.8(3) . . ?
C49 O3 C50 112.2(4) . . ?
C50 O3 K3 115.5(4) . . ?
C61 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
N5 C60 C61 113.0(4) . . ?
N5 C60 H60A 109.0 . . ?
N5 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
O3 C49 C48 110.2(4) . . ?
O3 C49 H49A 109.6 . . ?
O3 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O6 C56 H56A 109.9 . . ?
O6 C56 H56B 109.9 . . ?
O6 C56 C57 109.1(5) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
O6 C55 H55A 109.9 . . ?
O6 C55 H55B 109.9 . . ?
O6 C55 C54 108.7(5) . . ?
H55A C55 H55B 108.3 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
O5 C57 C56 109.6(5) . . ?
O5 C57 H57A 109.7 . . ?
O5 C57 H57B 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C54 C55 113.8(5) . . ?
N5 C54 H54A 108.8 . . ?
N5 C54 H54B 108.8 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C51 H51A 109.9 . . ?
O4 C51 H51B 109.9 . . ?
O4 C51 C50 109.0(5) . . ?
H51A C51 H51B 108.3 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
O3 C50 C51 109.4(4) . . ?
O3 C50 H50A 109.8 . . ?
O3 C50 H50B 109.8 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
N5 C53 H53A 108.6 . . ?
N5 C53 H53B 108.6 . . ?
N5 C53 C52 114.6(5) . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
O4 C52 C53 109.5(5) . . ?
O4 C52 H52A 109.8 . . ?
O4 C52 H52B 109.8 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H68A C68 H68B 108.7 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
C67 C68 C69 106.1(9) . . ?
C69 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
C68 C67 C66 108.5(10) . . ?
H67A C67 H67B 108.4 . . ?
C66 C67 H67A 110.0 . . ?
C66 C67 H67B 110.0 . . ?
C68 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
C68 C69 O7 110.2(9) . . ?
H69A C69 H69B 108.1 . . ?
O7 C69 H69A 109.6 . . ?
O7 C69 H69B 109.6 . . ?
C66 O7 C69 104.9(9) . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
O7 C66 C67 109.2(9) . . ?
O7 C66 H66A 109.8 . . ?
O7 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 C2 C1 C24 -176.1(4) . . . . ?
Lu1 C2 C3 C18 100.2(3) . . . . ?
Lu1 C2 C3 C4 -85.1(3) . . . . ?
Lu1 C38 C42 C41 67.3(3) . . . . ?
Lu1 C38 C42 C43 -119.5(4) . . . . ?
Lu1 C38 C39 C40 -68.4(3) . . . . ?
Lu1 C38 C39 C45 116.4(4) . . . . ?
Lu1 N3 C30 N2 13.6(3) . . . . ?
Lu1 N3 C30 C31 -163.6(3) . . . . ?
Lu1 N3 C35 C36 -9.9(6) . . . . ?
Lu1 N3 C35 C37 -131.6(4) . . . . ?
Lu1 N2 C32 C33 3.1(6) . . . . ?
Lu1 N2 C32 C34 126.2(4) . . . . ?
Lu1 N2 C30 N3 -13.7(3) . . . . ?
Lu1 N2 C30 C31 163.4(3) . . . . ?
Lu1 C42 C41 C40 67.1(2) . . . . ?
Lu1 C42 C41 C47 -116.6(4) . . . . ?
Lu1 C41 C40 C46 -117.5(4) . . . . ?
Lu1 C41 C40 C39 67.3(3) . . . . ?
Lu1 C40 C39 C38 68.5(3) . . . . ?
Lu1 C40 C39 C45 -116.5(5) . . . . ?
Br1 C27 C28 C29 179.5(3) . . . . ?
Br1 C27 C26 C25 -179.8(3) . . . . ?
K3 O2 C61 C60 50.6(5) . . . . ?
K3 O2 C62 C63 -50.4(4) . . . . ?
K3 O1 C64 C65 50.2(4) . . . . ?
K3 O1 C63 C62 -44.8(5) . . . . ?
K3 N4 C65 C64 43.2(4) . . . . ?
K3 N4 C59 C58 48.4(5) . . . . ?
K3 N4 C48 C49 36.2(5) . . . . ?
K3 O6 C56 C57 -41.0(8) . . . . ?
K3 O6 C55 C54 53.3(8) . . . . ?
K3 O4 C51 C50 -55.6(5) . . . . ?
K3 O4 C52 C53 38.9(7) . . . . ?
K3 O5 C58 C59 43.9(6) . . . . ?
K3 O5 C57 C56 -54.5(6) . . . . ?
K3 N5 C60 C61 45.3(6) . . . . ?
K3 N5 C54 C55 40.1(7) . . . . ?
K3 N5 C53 C52 49.9(6) . . . . ?
K3 O3 C49 C48 56.8(5) . . . . ?
K3 O3 C50 C51 -42.8(6) . . . . ?
C38 C42 C41 Lu1 -67.1(3) . . . . ?
C38 C42 C41 C40 0.0(4) . . . . ?
C38 C42 C41 C47 176.3(4) . . . . ?
C24 C29 C28 C27 0.6(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C1 C2 C3 C18 116.3(16) . . . . ?
C1 C2 C3 C4 -69.1(18) . . . . ?
C1 C24 C29 C28 -179.2(4) . . . . ?
C1 C24 C25 C26 178.9(4) . . . . ?
C42 C38 C39 Lu1 67.9(3) . . . . ?
C42 C38 C39 C40 -0.4(5) . . . . ?
C42 C38 C39 C45 -175.7(4) . . . . ?
C42 C41 C40 Lu1 -67.6(2) . . . . ?
C42 C41 C40 C46 174.9(4) . . . . ?
C42 C41 C40 C39 -0.2(4) . . . . ?
C18 C23 C22 C21 -0.9(8) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C11 C6 C5 C4 51.0(5) . . . . ?
C11 C6 C5 N1 -128.5(4) . . . . ?
C11 C10 C9 C8 0.9(7) . . . . ?
O2 C61 C60 N5 -67.0(6) . . . . ?
O1 C64 C65 N4 -63.2(5) . . . . ?
O1 C63 C62 O2 64.2(5) . . . . ?
C8 C7 C6 C11 -0.7(6) . . . . ?
C8 C7 C6 C5 -177.3(4) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C7 C6 C5 C4 -132.6(4) . . . . ?
C7 C6 C5 N1 47.9(5) . . . . ?
C29 C24 C1 Lu1 41.7(7) . . . . ?
C29 C24 C1 C2 -146.5(4) . . . . ?
C29 C24 C25 C26 -0.4(6) . . . . ?
C25 C24 C1 Lu1 -137.5(4) . . . . ?
C25 C24 C1 C2 34.3(6) . . . . ?
C25 C24 C29 C28 0.1(6) . . . . ?
N4 C59 C58 O5 -63.6(6) . . . . ?
N4 C48 C49 O3 -64.3(6) . . . . ?
C6 C11 C10 C9 -0.5(7) . . . . ?
C6 C5 C4 C12 2.7(6) . . . . ?
C6 C5 C4 C3 -174.4(3) . . . . ?
C6 C5 N1 Lu1 -176.3(2) . . . . ?
C17 C12 C13 C14 1.4(6) . . . . ?
C17 C16 C15 C14 0.3(7) . . . . ?
C5 C4 C12 C17 -142.1(4) . . . . ?
C5 C4 C12 C13 40.9(6) . . . . ?
C5 C4 C3 C2 51.2(5) . . . . ?
C5 C4 C3 C18 -134.2(4) . . . . ?
C10 C11 C6 C7 0.4(6) . . . . ?
C10 C11 C6 C5 176.9(4) . . . . ?
C64 O1 C63 C62 176.5(4) . . . . ?
C32 N2 C30 Lu1 -166.7(4) . . . . ?
C32 N2 C30 N3 179.5(3) . . . . ?
C32 N2 C30 C31 -3.3(5) . . . . ?
C4 C5 N1 Lu1 4.2(5) . . . . ?
C4 C12 C13 C14 178.5(4) . . . . ?
C12 C17 C16 C15 0.4(6) . . . . ?
C12 C4 C3 C2 -126.2(4) . . . . ?
C12 C4 C3 C18 48.5(5) . . . . ?
C28 C27 C26 C25 0.7(6) . . . . ?
O6 C56 C57 O5 63.2(8) . . . . ?
O6 C55 C54 N5 -63.2(9) . . . . ?
N1 C5 C4 C12 -177.9(3) . . . . ?
N1 C5 C4 C3 5.1(5) . . . . ?
C41 C40 C39 Lu1 -68.0(2) . . . . ?
C41 C40 C39 C38 0.4(4) . . . . ?
C41 C40 C39 C45 175.5(4) . . . . ?
C23 C18 C3 C2 14.2(6) . . . . ?
C23 C18 C3 C4 -160.4(4) . . . . ?
C23 C18 C19 C20 0.9(5) . . . . ?
C16 C17 C12 C4 -178.3(4) . . . . ?
C16 C17 C12 C13 -1.2(5) . . . . ?
C30 N3 C35 C36 -165.0(4) . . . . ?
C30 N3 C35 C37 73.2(5) . . . . ?
C30 N2 C32 C33 160.0(4) . . . . ?
C30 N2 C32 C34 -76.8(5) . . . . ?
C3 C2 C1 Lu1 -17.1(17) . . . . ?
C3 C2 C1 C24 166.8(15) . . . . ?
C3 C18 C23 C22 178.6(4) . . . . ?
C3 C18 C19 C20 -177.8(4) . . . . ?
C3 C4 C12 C17 35.0(5) . . . . ?
C3 C4 C12 C13 -142.0(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
O4 C51 C50 O3 66.6(7) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
C19 C18 C23 C22 0.0(6) . . . . ?
C19 C18 C3 C2 -167.2(4) . . . . ?
C19 C18 C3 C4 18.2(5) . . . . ?
C35 N3 C30 Lu1 165.4(4) . . . . ?
C35 N3 C30 N2 179.0(3) . . . . ?
C35 N3 C30 C31 1.8(5) . . . . ?
C43 C42 C41 Lu1 119.7(3) . . . . ?
C43 C42 C41 C40 -173.2(3) . . . . ?
C43 C42 C41 C47 3.1(6) . . . . ?
C22 C21 C20 C19 -0.2(7) . . . . ?
C61 O2 C62 C63 176.1(4) . . . . ?
C63 O1 C64 C65 -172.4(4) . . . . ?
N5 C53 C52 O4 -61.0(7) . . . . ?
C65 N4 C59 C58 -70.8(5) . . . . ?
C65 N4 C48 C49 156.8(4) . . . . ?
C59 N4 C65 C64 161.0(4) . . . . ?
C59 N4 C48 C49 -81.8(6) . . . . ?
C46 C40 C39 Lu1 116.7(4) . . . . ?
C46 C40 C39 C38 -174.8(4) . . . . ?
C46 C40 C39 C45 0.3(7) . . . . ?
C9 C8 C7 C6 1.1(7) . . . . ?
C39 C38 C42 Lu1 -67.0(3) . . . . ?
C39 C38 C42 C41 0.3(5) . . . . ?
C39 C38 C42 C43 173.5(4) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C58 O5 C57 C56 166.9(5) . . . . ?
C48 N4 C65 C64 -77.8(5) . . . . ?
C48 N4 C59 C58 168.3(5) . . . . ?
C62 O2 C61 C60 -177.3(4) . . . . ?
C60 N5 C54 C55 159.2(6) . . . . ?
C60 N5 C53 C52 -67.8(6) . . . . ?
C47 C41 C40 Lu1 116.3(4) . . . . ?
C47 C41 C40 C46 -1.3(6) . . . . ?
C47 C41 C40 C39 -176.4(4) . . . . ?
C49 O3 C50 C51 -175.4(5) . . . . ?
C56 O6 C55 C54 -168.4(6) . . . . ?
C55 O6 C56 C57 -179.7(7) . . . . ?
C15 C14 C13 C12 -0.8(6) . . . . ?
C57 O5 C58 C59 179.8(5) . . . . ?
C54 N5 C60 C61 -75.7(6) . . . . ?
C54 N5 C53 C52 170.8(5) . . . . ?
C44 C38 C42 Lu1 119.6(5) . . . . ?
C44 C38 C42 C41 -173.0(4) . . . . ?
C44 C38 C42 C43 0.2(7) . . . . ?
C44 C38 C39 Lu1 -118.6(5) . . . . ?
C44 C38 C39 C40 173.0(4) . . . . ?
C44 C38 C39 C45 -2.2(7) . . . . ?
C51 O4 C52 C53 175.1(5) . . . . ?
C50 O3 C49 C48 -169.7(5) . . . . ?
C53 N5 C60 C61 163.5(5) . . . . ?
C53 N5 C54 C55 -79.2(7) . . . . ?
C52 O4 C51 C50 164.3(5) . . . . ?
C68 C67 C66 O7 -10(2) . . . . ?
C68 C69 O7 C66 1(2) . . . . ?
C67 C68 C69 O7 -7(2) . . . . ?
C69 C68 C67 C66 10(2) . . . . ?
C69 O7 C66 C67 5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.894
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.25412
2 0.74588

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_12093
_database_code_depnum_ccdc_archive 'CCDC 2288516'
loop_
_audit_author_name
_audit_author_address
'Zhengqi Chai'
;Peking University
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H57 Dy N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C63 H93 Dy K N5 O6'
_chemical_formula_weight         1218.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C H N O Cl K'
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.2598(2)
_cell_length_b                   35.6923(7)
_cell_length_c                   17.2714(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.088(3)
_cell_angle_gamma                90
_cell_volume                     6226.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24829
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.5930
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  75.00   0.50    0.50    --  -12.90  38.00   0.00  200
  2  ω    -68.00  17.00   0.50    0.50    --  -12.90 -57.00-120.00  170
  3  ω    -78.00 -48.00   0.50    0.50    --  -12.90 -38.00  30.00   60
  4  ω    -16.00  15.00   0.50    0.50    --  -12.90 -38.00  30.00   62
  5  ω    -72.00  41.00   0.50    0.50    --   13.00 -57.00-180.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0500861000
_diffrn_orient_matrix_UB_12      0.0130792000
_diffrn_orient_matrix_UB_13      0.0151792000
_diffrn_orient_matrix_UB_21      0.0188221000
_diffrn_orient_matrix_UB_22      -0.0114179000
_diffrn_orient_matrix_UB_23      0.0337261000
_diffrn_orient_matrix_UB_31      0.0455310000
_diffrn_orient_matrix_UB_32      -0.0096558000
_diffrn_orient_matrix_UB_33      -0.0192907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12291
_reflns_number_total             14237
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         14237
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+5.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O6-C53 = O7-C53 = O7-C65 = O6-C54 = C54-C55 = C65-C55
 1.51 with sigma of 0.01
 C64-C66 = C59-C58 = N4-C66 = N4-C58 = O1-C59 = O00R-C64
 1.51 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C54 \\sim C65 \\sim O6 \\sim O7 \\sim C55 \\sim C53: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
C64 \\sim C59 \\sim C58 \\sim C66 \\sim O1 \\sim O00R \\sim N4: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
3. Others
 Sof(HZ)=Sof(H2)=Sof(H5)=Sof(H6)=Sof(O7)=Sof(C65)=Sof(H32)=Sof(H33)=1-FVAR(1)
 Sof(HX)=Sof(HY)=Sof(H3)=Sof(H4)=Sof(O6)=Sof(C54)=Sof(H30)=Sof(H31)=FVAR(1)
 Sof(O00R)=Sof(H16)=Sof(H22)=Sof(C66)=Sof(H34)=Sof(H35)=Sof(C64)=Sof(H36)=
 Sof(H37)=1-FVAR(2)
 Sof(C58)=Sof(H7)=Sof(H8)=Sof(C59)=Sof(H9)=Sof(H10)=Sof(H28)=Sof(H29)=Sof(O1)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C51(H,HA), C63(HB,HC), C49(HD,HE),
 C62(HF,HG), C50(HH,HI), C48(HJ,HK), C61(HL,HM), C57(HN,HO), C47(HP,HQ), C46(HR,
 HS), C56(HT,HU), C52(HV,HW), C55(HX,HY), C55(HZ,H2), C53(H3,H4), C53(H5,H6),
 C58(H7,H8), C59(H9,H10), C60(H16,H22), C60(H28,H29), C54(H30,H31), C65(H32,
 H33), C66(H34,H35), C64(H36,H37)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C27(H27), C21(H21), C23(H23), C26(H26), C17(H17), C11(H11), C18(H18),
 C15(H15), C19(H19), C20(H20), C12(H12), C24(H24), C25(H25), C14(H14), C13(H13)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C9(H9A,H9B,H9C), C37(H37A,
 H37B,H37C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.81345(2) 0.57709(2) 0.76895(2) 0.02257(4) Uani 1 1 d . . . . .
K1 K 0.70795(5) 0.64648(2) 0.27126(3) 0.03437(12) Uani 1 1 d . . . . .
N3 N 0.71242(18) 0.57828(5) 0.88466(11) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.49601(19) 0.67450(5) 0.16122(11) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.8879(2) 0.70410(5) 0.25274(12) 0.0491(5) Uani 1 1 d . . . . .
N2 N 0.89827(18) 0.61162(5) 0.88634(12) 0.0297(4) Uani 1 1 d . . . . .
C32 C 1.0246(2) 0.53657(6) 0.74390(13) 0.0265(5) Uani 1 1 d . . . . .
O3 O 0.56717(19) 0.59745(5) 0.15900(12) 0.0502(5) Uani 1 1 d . . . . .
C31 C 1.0064(2) 0.52602(6) 0.81997(14) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.9015(2) 0.61616(5) 0.68509(12) 0.0336(5) Uani 1 1 d . . . . .
H1 H 0.980990 0.609424 0.677746 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3695(2) 0.57719(6) 0.58553(14) 0.0285(5) Uani 1 1 d . . . . .
H7A H 0.323589 0.588264 0.625946 0.034 Uiso 1 1 calc R U . . .
H7B H 0.401908 0.598021 0.556161 0.034 Uiso 1 1 calc R U . . .
N5 N 0.6283(2) 0.72597(6) 0.28291(13) 0.0412(5) Uani 1 1 d . . . . .
C33 C 1.1451(2) 0.55605(7) 0.72441(16) 0.0371(6) Uani 1 1 d . . . . .
H33A H 1.126260 0.565056 0.669998 0.056 Uiso 1 1 calc R U . . .
H33B H 1.219479 0.538421 0.730526 0.056 Uiso 1 1 calc R U . . .
H33C H 1.168067 0.577330 0.760047 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8866(2) 0.50563(6) 0.81237(14) 0.0317(5) Uani 1 1 d . . . . .
C16 C 0.6795(2) 0.69829(6) 0.61409(13) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.6237(2) 0.66750(6) 0.77568(14) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.2709(2) 0.55394(7) 0.52899(15) 0.0378(6) Uani 1 1 d . . . . .
H8A H 0.318631 0.541216 0.491328 0.045 Uiso 1 1 calc R U . . .
H8B H 0.233525 0.534325 0.559198 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9158(2) 0.52281(6) 0.68897(13) 0.0264(5) Uani 1 1 d . . . . .
C38 C 0.7924(2) 0.60512(6) 0.91924(13) 0.0281(5) Uani 1 1 d . . . . .
C4 C 0.7393(2) 0.66454(6) 0.65544(13) 0.0260(5) Uani 1 1 d . . . . .
O5 O 0.6498(2) 0.59762(6) 0.38249(13) 0.0615(6) Uani 1 1 d . . . . .
C6 C 0.4874(2) 0.55443(6) 0.62618(14) 0.0319(5) Uani 1 1 d . . . . .
H6A H 0.454960 0.535119 0.659312 0.038 Uiso 1 1 calc R U . . .
H6B H 0.526921 0.541243 0.585459 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8551(2) 0.64761(6) 0.64461(14) 0.0274(5) Uani 1 1 d . . . . .
C27 C 0.5146(3) 0.65807(7) 0.81079(16) 0.0365(6) Uani 1 1 d . . . . .
H27 H 0.461416 0.637177 0.791398 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6597(2) 0.64607(6) 0.70971(14) 0.0256(5) Uani 1 1 d . . . . .
C29 C 0.8307(2) 0.50363(6) 0.73151(14) 0.0290(5) Uani 1 1 d . . . . .
O00R O 0.9265(15) 0.6307(4) 0.2074(9) 0.055(2) Uani 0.269(6) 1 d D U P A 2
C34 C 0.8965(3) 0.52726(7) 0.60105(14) 0.0383(6) Uani 1 1 d . . . . .
H34A H 0.804911 0.521001 0.577987 0.057 Uiso 1 1 calc R U . . .
H34B H 0.957008 0.510446 0.579782 0.057 Uiso 1 1 calc R U . . .
H34C H 0.914998 0.553239 0.588117 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9380(2) 0.66105(6) 0.58678(15) 0.0309(5) Uani 1 1 d . . . . .
C35 C 0.7087(3) 0.48134(7) 0.69718(17) 0.0415(6) Uani 1 1 d . . . . .
H35A H 0.637429 0.486804 0.726561 0.062 Uiso 1 1 calc R U . . .
H35B H 0.729383 0.454528 0.700852 0.062 Uiso 1 1 calc R U . . .
H35C H 0.680346 0.488267 0.641884 0.062 Uiso 1 1 calc R U . . .
N4 N 0.7875(2) 0.56802(6) 0.26661(16) 0.0510(6) Uani 1 1 d D U . . .
C2 C 0.6062(2) 0.61171(6) 0.68882(13) 0.0258(5) Uani 1 1 d . . . . .
C21 C 0.5410(2) 0.70218(7) 0.59799(15) 0.0331(5) Uani 1 1 d . . . . .
H21 H 0.487565 0.682938 0.614078 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6978(3) 0.69882(7) 0.80624(15) 0.0363(6) Uani 1 1 d . . . . .
H23 H 0.771702 0.706305 0.783631 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4830(3) 0.67844(8) 0.87279(18) 0.0478(7) Uani 1 1 d . . . . .
H26 H 0.409012 0.671270 0.895641 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5905(2) 0.56858(7) 0.91354(15) 0.0335(5) Uani 1 1 d . . . . .
H40 H 0.546595 0.592243 0.926364 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7520(2) 0.72831(6) 0.59080(15) 0.0351(6) Uani 1 1 d . . . . .
H17 H 0.845968 0.727363 0.601447 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8372(3) 0.48569(8) 0.87863(17) 0.0500(8) Uani 1 1 d . . . . .
H36A H 0.852624 0.501446 0.925815 0.075 Uiso 1 1 calc R U . . .
H36B H 0.884713 0.461929 0.889599 0.075 Uiso 1 1 calc R U . . .
H36C H 0.742192 0.480738 0.863503 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7620(3) 0.62773(8) 0.98814(16) 0.0429(6) Uani 1 1 d . . . . .
H39A H 0.760654 0.654456 0.975010 0.064 Uiso 1 1 calc R U . . .
H39B H 0.830371 0.623064 1.034365 0.064 Uiso 1 1 calc R U . . .
H39C H 0.675477 0.620300 0.999637 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4979(3) 0.54815(8) 0.84961(17) 0.0458(7) Uani 1 1 d . . . . .
H41A H 0.473151 0.564773 0.804268 0.069 Uiso 1 1 calc R U . . .
H41B H 0.418199 0.540527 0.869558 0.069 Uiso 1 1 calc R U . . .
H41C H 0.542428 0.525893 0.833574 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0726(2) 0.66765(7) 0.61242(17) 0.0377(6) Uani 1 1 d . . . . .
H11 H 1.109533 0.664190 0.666340 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1587(3) 0.57658(9) 0.48342(19) 0.0559(8) Uani 1 1 d . . . . .
H9A H 0.194283 0.594874 0.450259 0.084 Uiso 1 1 calc R U . . .
H9B H 0.112075 0.589755 0.520203 0.084 Uiso 1 1 calc R U . . .
H9C H 0.097044 0.559813 0.450231 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6898(3) 0.75930(7) 0.55264(17) 0.0451(7) Uani 1 1 d . . . . .
H18 H 0.741899 0.779048 0.537346 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5941(2) 0.57670(6) 0.67673(13) 0.0275(5) Uani 1 1 d . . . . .
C51 C 0.5436(3) 0.73667(8) 0.20883(18) 0.0511(8) Uani 1 1 d . . . . .
H H 0.570870 0.761782 0.193293 0.061 Uiso 1 1 calc R U . . .
HA H 0.451126 0.738617 0.217743 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8880(3) 0.66550(8) 0.50710(16) 0.0448(7) Uani 1 1 d . . . . .
H15 H 0.797025 0.660680 0.487840 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5537(3) 0.76206(7) 0.53640(16) 0.0423(6) Uani 1 1 d . . . . .
H19 H 0.511954 0.783378 0.509961 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7491(3) 0.74885(8) 0.2983(2) 0.0551(8) Uani 1 1 d . . . . .
HB H 0.794494 0.744106 0.352834 0.066 Uiso 1 1 calc R U . . .
HC H 0.723432 0.775613 0.294618 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4799(3) 0.73336(7) 0.55925(15) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.385964 0.734822 0.548462 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4639(3) 0.65029(9) 0.09485(18) 0.0560(8) Uani 1 1 d . . . . .
HD H 0.537368 0.649918 0.064560 0.067 Uiso 1 1 calc R U . . .
HE H 0.383159 0.659356 0.059901 0.067 Uiso 1 1 calc R U . . .
C62 C 0.8442(3) 0.74197(8) 0.2445(2) 0.0554(8) Uani 1 1 d . . . . .
HF H 0.800987 0.746755 0.189487 0.066 Uiso 1 1 calc R U . . .
HG H 0.920770 0.759106 0.257404 0.066 Uiso 1 1 calc R U . . .
C37 C 1.1022(3) 0.53207(8) 0.89549(16) 0.0475(7) Uani 1 1 d . . . . .
H37A H 1.167711 0.550969 0.887251 0.071 Uiso 1 1 calc R U . . .
H37B H 1.147352 0.508456 0.912056 0.071 Uiso 1 1 calc R U . . .
H37C H 1.053948 0.540722 0.936325 0.071 Uiso 1 1 calc R U . . .
C43 C 0.9925(3) 0.64110(7) 0.91805(17) 0.0419(7) Uani 1 1 d . . . . .
H43 H 0.941112 0.663048 0.932517 0.050 Uiso 1 1 calc R U . . .
C12 C 1.1534(3) 0.67917(8) 0.5605(2) 0.0511(8) Uani 1 1 d . . . . .
H12 H 1.244792 0.683710 0.578971 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6657(3) 0.71907(8) 0.86865(18) 0.0476(7) Uani 1 1 d . . . . .
H24 H 0.718511 0.739949 0.888586 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6177(3) 0.54412(8) 0.98754(17) 0.0487(7) Uani 1 1 d . . . . .
H42A H 0.654182 0.519982 0.974716 0.073 Uiso 1 1 calc R U . . .
H42B H 0.534945 0.539955 1.007240 0.073 Uiso 1 1 calc R U . . .
H42C H 0.681481 0.556791 1.027999 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5582(3) 0.70934(8) 0.90221(18) 0.0520(8) Uani 1 1 d . . . . .
H25 H 0.535813 0.723471 0.944627 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9697(3) 0.67693(9) 0.45550(18) 0.0566(8) Uani 1 1 d . . . . .
H14 H 0.934119 0.679858 0.401244 0.068 Uiso 1 1 calc R U . . .
C50 C 0.5477(3) 0.70974(8) 0.14163(17) 0.0492(7) Uani 1 1 d . . . . .
HH H 0.493995 0.719634 0.092684 0.059 Uiso 1 1 calc R U . . .
HI H 0.639989 0.706644 0.132999 0.059 Uiso 1 1 calc R U . . .
C48 C 0.4414(3) 0.61209(9) 0.1237(2) 0.0632(9) Uani 1 1 d . . . . .
HJ H 0.381495 0.613138 0.162763 0.076 Uiso 1 1 calc R U . . .
HK H 0.400522 0.595936 0.079477 0.076 Uiso 1 1 calc R U . . .
C13 C 1.1014(3) 0.68404(8) 0.4821(2) 0.0564(8) Uani 1 1 d . . . . .
H13 H 1.156371 0.692287 0.446588 0.068 Uiso 1 1 calc R U . . .
C45 C 1.0868(3) 0.62815(9) 0.9918(2) 0.0668(10) Uani 1 1 d . . . . .
H45A H 1.142379 0.607719 0.978074 0.100 Uiso 1 1 calc R U . . .
H45B H 1.035384 0.619300 1.030948 0.100 Uiso 1 1 calc R U . . .
H45C H 1.143100 0.649140 1.013621 0.100 Uiso 1 1 calc R U . . .
C44 C 1.0688(3) 0.65346(9) 0.8552(2) 0.0647(10) Uani 1 1 d . . . . .
H44A H 1.128308 0.674062 0.875367 0.097 Uiso 1 1 calc R U . . .
H44B H 1.006703 0.661954 0.808851 0.097 Uiso 1 1 calc R U . . .
H44C H 1.120772 0.632381 0.840720 0.097 Uiso 1 1 calc R U . . .
C61 C 0.9905(4) 0.69540(10) 0.2129(2) 0.0701(10) Uani 1 1 d . . . . .
HL H 1.062638 0.713875 0.227228 0.084 Uiso 1 1 calc R U . . .
HM H 0.957896 0.697549 0.155610 0.084 Uiso 1 1 calc R U . . .
C57 C 0.8137(4) 0.55705(10) 0.3477(2) 0.0801(12) Uani 1 1 d . . . . .
HN H 0.891051 0.571513 0.374294 0.096 Uiso 1 1 calc R U . . .
HO H 0.839537 0.530293 0.350170 0.096 Uiso 1 1 calc R U . . .
C47 C 0.5562(4) 0.56293(9) 0.1973(2) 0.0649(9) Uani 1 1 d . . . . .
HP H 0.495346 0.546147 0.162449 0.078 Uiso 1 1 calc R U . . .
HQ H 0.519088 0.567183 0.245764 0.078 Uiso 1 1 calc R U . . .
C46 C 0.6877(4) 0.54507(8) 0.2176(2) 0.0703(11) Uani 1 1 d . . . . .
HR H 0.677936 0.521280 0.245544 0.084 Uiso 1 1 calc R U . . .
HS H 0.719725 0.538815 0.168366 0.084 Uiso 1 1 calc R U . . .
C56 C 0.7077(4) 0.56170(10) 0.3926(2) 0.0775(12) Uani 1 1 d . . . . .
HT H 0.638746 0.542531 0.375801 0.093 Uiso 1 1 calc R U . . .
HU H 0.743114 0.557640 0.449020 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5566(3) 0.72906(9) 0.34866(19) 0.0593(9) Uani 1 1 d . . . . .
HV H 0.509551 0.753379 0.345126 0.071 Uiso 1 1 calc R U . . .
HW H 0.621144 0.728850 0.398517 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5548(4) 0.60505(9) 0.4299(2) 0.0660(9) Uani 1 1 d D U . . .
HX H 0.599995 0.612078 0.483351 0.079 Uiso 0.686(6) 1 calc R U P B 1
HY H 0.502367 0.582105 0.434406 0.079 Uiso 0.686(6) 1 calc R U P B 1
HZ H 0.591675 0.598943 0.485333 0.079 Uiso 0.314(6) 1 calc R U P B 2
H2 H 0.475969 0.589084 0.413121 0.079 Uiso 0.314(6) 1 calc R U P B 2
C53 C 0.4586(4) 0.69819(9) 0.3506(3) 0.0766(10) Uani 1 1 d D U . . .
H3 H 0.394589 0.704502 0.385395 0.092 Uiso 0.686(6) 1 calc R U P A 1
H4 H 0.409773 0.692360 0.297333 0.092 Uiso 0.686(6) 1 calc R U P B 1
H5 H 0.429702 0.700548 0.402194 0.092 Uiso 0.314(6) 1 calc R U P A 2
H6 H 0.380836 0.704987 0.310591 0.092 Uiso 0.314(6) 1 calc R U P B 2
C58 C 0.9045(4) 0.56564(12) 0.2251(4) 0.0593(13) Uani 0.731(6) 1 d D U P A 1
H7 H 0.947368 0.540936 0.236687 0.071 Uiso 0.731(6) 1 calc R U P A 1
H8 H 0.871910 0.566821 0.167694 0.071 Uiso 0.731(6) 1 calc R U P A 1
C59 C 1.0055(4) 0.59513(12) 0.2463(4) 0.0547(12) Uani 0.731(6) 1 d D U P A 1
H9 H 1.042542 0.592933 0.303021 0.066 Uiso 0.731(6) 1 calc R U P A 1
H10 H 1.078529 0.590710 0.216799 0.066 Uiso 0.731(6) 1 calc R U P A 1
C60 C 1.0427(4) 0.65834(11) 0.2300(3) 0.0782(12) Uani 1 1 d . . . . .
H16 H 1.080420 0.656012 0.286654 0.094 Uiso 0.269(6) 1 calc R U P A 2
H22 H 1.113409 0.653011 0.199237 0.094 Uiso 0.269(6) 1 calc R U P A 2
H28 H 1.098562 0.652025 0.190578 0.094 Uiso 0.731(6) 1 calc R U P A 1
H29 H 1.101574 0.659109 0.281973 0.094 Uiso 0.731(6) 1 calc R U P A 1
O6 O 0.5464(3) 0.66674(8) 0.3831(2) 0.0507(10) Uani 0.686(6) 1 d D U P A 1
C54 C 0.4652(5) 0.63557(14) 0.3969(4) 0.0623(14) Uani 0.686(6) 1 d D U P A 1
H30 H 0.409379 0.627457 0.347110 0.075 Uiso 0.686(6) 1 calc R U P B 1
H31 H 0.406656 0.642707 0.434368 0.075 Uiso 0.686(6) 1 calc R U P B 1
O7 O 0.4790(8) 0.65724(17) 0.3398(4) 0.0550(18) Uani 0.314(6) 1 d D U P A 2
C65 C 0.5144(13) 0.6461(3) 0.4235(6) 0.059(2) Uani 0.314(6) 1 d D U P A 2
H32 H 0.437713 0.650123 0.450210 0.071 Uiso 0.314(6) 1 calc R U P B 2
H33 H 0.588537 0.661795 0.450001 0.071 Uiso 0.314(6) 1 calc R U P B 2
C66 C 0.9362(8) 0.5685(3) 0.2762(8) 0.051(2) Uani 0.269(6) 1 d D U P A 2
H34 H 0.976954 0.580973 0.325722 0.062 Uiso 0.269(6) 1 calc R U P A 2
H35 H 0.972625 0.542855 0.274944 0.062 Uiso 0.269(6) 1 calc R U P A 2
O1 O 0.9588(5) 0.63125(13) 0.2313(3) 0.0533(11) Uani 0.731(6) 1 d D U P A 1
C64 C 0.9565(16) 0.5908(3) 0.2055(8) 0.059(2) Uani 0.269(6) 1 d D U P A 2
H36 H 1.049979 0.587996 0.199031 0.071 Uiso 0.269(6) 1 calc R U P A 2
H37 H 0.900739 0.579757 0.158481 0.071 Uiso 0.269(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 N3 2.4074(19) . ?
Dy1 N2 2.4018(19) . ?
Dy1 C32 2.702(2) . ?
Dy1 C31 2.722(2) . ?
Dy1 N1 2.3059(19) . ?
Dy1 C30 2.726(2) . ?
Dy1 C28 2.697(2) . ?
Dy1 C38 2.825(2) . ?
Dy1 C3 3.005(2) . ?
Dy1 C29 2.714(2) . ?
Dy1 C2 2.633(2) . ?
Dy1 C1 2.519(2) . ?
K1 O4 2.8094(19) . ?
K1 O2 2.819(2) . ?
K1 O3 2.815(2) . ?
K1 N5 2.969(2) . ?
K1 O5 2.737(2) . ?
K1 O00R 2.725(16) . ?
K1 N4 2.922(2) . ?
K1 O6 2.849(3) . ?
K1 O7 2.836(7) . ?
K1 O1 2.832(5) . ?
N3 C38 1.333(3) . ?
N3 C40 1.467(3) . ?
O4 C49 1.427(3) . ?
O4 C50 1.429(3) . ?
O2 C62 1.424(3) . ?
O2 C61 1.390(4) . ?
N2 C38 1.331(3) . ?
N2 C43 1.468(3) . ?
C32 C31 1.410(3) . ?
C32 C33 1.507(3) . ?
C32 C28 1.420(3) . ?
O3 C48 1.426(3) . ?
O3 C47 1.412(4) . ?
C31 C30 1.415(4) . ?
C31 C37 1.505(3) . ?
N1 H1 0.8800 . ?
N1 C5 1.364(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(3) . ?
C7 C6 1.523(3) . ?
N5 C51 1.466(3) . ?
N5 C63 1.470(4) . ?
N5 C52 1.461(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 C29 1.416(3) . ?
C30 C36 1.508(3) . ?
C16 C4 1.477(3) . ?
C16 C21 1.407(3) . ?
C16 C17 1.403(3) . ?
C22 C27 1.403(3) . ?
C22 C3 1.472(3) . ?
C22 C23 1.402(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(4) . ?
C28 C29 1.413(3) . ?
C28 C34 1.505(3) . ?
C38 C39 1.515(3) . ?
C4 C5 1.375(3) . ?
C4 C3 1.500(3) . ?
O5 C56 1.411(4) . ?
O5 C55 1.404(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.503(3) . ?
C5 C10 1.500(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(4) . ?
C3 C2 1.366(3) . ?
C29 C35 1.513(3) . ?
O00R C60 1.543(15) . ?
O00R C64 1.460(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10 C11 1.394(3) . ?
C10 C15 1.391(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N4 C57 1.434(4) . ?
N4 C46 1.460(4) . ?
N4 C58 1.505(5) . ?
N4 C66 1.506(8) . ?
C2 C1 1.269(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.512(4) . ?
C40 C42 1.533(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C51 H 0.9900 . ?
C51 HA 0.9900 . ?
C51 C50 1.513(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C63 HB 0.9900 . ?
C63 HC 0.9900 . ?
C63 C62 1.480(5) . ?
C20 H20 0.9500 . ?
C49 HD 0.9900 . ?
C49 HE 0.9900 . ?
C49 C48 1.483(5) . ?
C62 HF 0.9900 . ?
C62 HG 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C45 1.530(4) . ?
C43 C44 1.510(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.373(4) . ?
C50 HH 0.9900 . ?
C50 HI 0.9900 . ?
C48 HJ 0.9900 . ?
C48 HK 0.9900 . ?
C13 H13 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C61 HL 0.9900 . ?
C61 HM 0.9900 . ?
C61 C60 1.439(5) . ?
C57 HN 0.9900 . ?
C57 HO 0.9900 . ?
C57 C56 1.451(5) . ?
C47 HP 0.9900 . ?
C47 HQ 0.9900 . ?
C47 C46 1.477(5) . ?
C46 HR 0.9900 . ?
C46 HS 0.9900 . ?
C56 HT 0.9900 . ?
C56 HU 0.9900 . ?
C52 HV 0.9900 . ?
C52 HW 0.9900 . ?
C52 C53 1.496(5) . ?
C55 HX 0.9900 . ?
C55 HY 0.9900 . ?
C55 HZ 0.9900 . ?
C55 H2 0.9900 . ?
C55 C54 1.474(6) . ?
C55 C65 1.520(8) . ?
C53 H3 0.9900 . ?
C53 H4 0.9900 . ?
C53 H5 0.9900 . ?
C53 H6 0.9900 . ?
C53 O6 1.486(4) . ?
C53 O7 1.493(6) . ?
C58 H7 0.9900 . ?
C58 H8 0.9900 . ?
C58 C59 1.477(6) . ?
C59 H9 0.9900 . ?
C59 H10 0.9900 . ?
C59 O1 1.384(5) . ?
C60 H16 0.9900 . ?
C60 H22 0.9900 . ?
C60 H28 0.9900 . ?
C60 H29 0.9900 . ?
C60 O1 1.297(6) . ?
O6 C54 1.435(5) . ?
C54 H30 0.9900 . ?
C54 H31 0.9900 . ?
O7 C65 1.482(9) . ?
C65 H32 0.9900 . ?
C65 H33 0.9900 . ?
C66 H34 0.9900 . ?
C66 H35 0.9900 . ?
C66 C64 1.502(9) . ?
C64 H36 0.9900 . ?
C64 H37 0.9900 . ?

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
N3 Dy1 C32 128.05(6) . . ?
N3 Dy1 C31 97.91(7) . . ?
N3 Dy1 C30 85.75(7) . . ?
N3 Dy1 C28 134.49(6) . . ?
N3 Dy1 C38 28.09(6) . . ?
N3 Dy1 C3 89.51(6) . . ?
N3 Dy1 C29 105.68(7) . . ?
N3 Dy1 C2 90.15(7) . . ?
N3 Dy1 C1 93.33(7) . . ?
N2 Dy1 N3 55.62(6) . . ?
N2 Dy1 C32 103.16(7) . . ?
N2 Dy1 C31 86.27(7) . . ?
N2 Dy1 C30 101.91(7) . . ?
N2 Dy1 C28 133.24(7) . . ?
N2 Dy1 C38 28.05(6) . . ?
N2 Dy1 C3 87.60(6) . . ?
N2 Dy1 C29 131.90(7) . . ?
N2 Dy1 C2 110.04(7) . . ?
N2 Dy1 C1 133.48(7) . . ?
C32 Dy1 C31 30.14(7) . . ?
C32 Dy1 C30 49.74(7) . . ?
C32 Dy1 C38 121.95(7) . . ?
C32 Dy1 C3 140.52(6) . . ?
C32 Dy1 C29 50.00(7) . . ?
C31 Dy1 C30 30.11(7) . . ?
C31 Dy1 C38 96.20(7) . . ?
C31 Dy1 C3 165.38(7) . . ?
N1 Dy1 N3 141.62(7) . . ?
N1 Dy1 N2 95.51(7) . . ?
N1 Dy1 C32 79.02(7) . . ?
N1 Dy1 C31 105.39(7) . . ?
N1 Dy1 C30 128.26(7) . . ?
N1 Dy1 C28 83.23(7) . . ?
N1 Dy1 C38 117.67(7) . . ?
N1 Dy1 C3 62.03(6) . . ?
N1 Dy1 C29 112.68(7) . . ?
N1 Dy1 C2 75.84(7) . . ?
N1 Dy1 C1 90.64(7) . . ?
C30 Dy1 C38 98.06(7) . . ?
C30 Dy1 C3 164.31(7) . . ?
C28 Dy1 C32 30.50(7) . . ?
C28 Dy1 C31 50.08(7) . . ?
C28 Dy1 C30 49.89(7) . . ?
C28 Dy1 C38 145.52(6) . . ?
C28 Dy1 C3 129.97(6) . . ?
C28 Dy1 C29 30.27(7) . . ?
C38 Dy1 C3 84.41(6) . . ?
C29 Dy1 C31 49.92(7) . . ?
C29 Dy1 C30 30.17(7) . . ?
C29 Dy1 C38 125.43(7) . . ?
C29 Dy1 C3 139.69(7) . . ?
C2 Dy1 C32 139.76(7) . . ?
C2 Dy1 C31 163.57(7) . . ?
C2 Dy1 C30 137.86(7) . . ?
C2 Dy1 C28 114.77(7) . . ?
C2 Dy1 C38 97.59(7) . . ?
C2 Dy1 C3 27.01(6) . . ?
C2 Dy1 C29 114.10(7) . . ?
C1 Dy1 C32 123.25(7) . . ?
C1 Dy1 C31 136.02(7) . . ?
C1 Dy1 C30 109.94(8) . . ?
C1 Dy1 C28 93.27(7) . . ?
C1 Dy1 C38 112.29(7) . . ?
C1 Dy1 C3 55.36(7) . . ?
C1 Dy1 C29 86.11(7) . . ?
C1 Dy1 C2 28.42(7) . . ?
O4 K1 O2 96.21(6) . . ?
O4 K1 O3 60.82(6) . . ?
O4 K1 N5 61.06(6) . . ?
O4 K1 N4 120.62(7) . . ?
O4 K1 O6 83.97(8) . . ?
O4 K1 O7 68.58(16) . . ?
O4 K1 O1 122.15(11) . . ?
O2 K1 N5 60.28(6) . . ?
O2 K1 N4 120.29(7) . . ?
O2 K1 O6 111.22(8) . . ?
O2 K1 O7 123.74(14) . . ?
O2 K1 O1 58.06(11) . . ?
O3 K1 O2 129.98(6) . . ?
O3 K1 N5 121.77(6) . . ?
O3 K1 N4 59.83(6) . . ?
O3 K1 O6 109.59(9) . . ?
O3 K1 O7 90.53(18) . . ?
O3 K1 O1 95.24(10) . . ?
O5 K1 O4 117.62(7) . . ?
O5 K1 O2 140.55(7) . . ?
O5 K1 O3 86.49(7) . . ?
O5 K1 N5 117.70(7) . . ?
O5 K1 N4 60.32(7) . . ?
O5 K1 O6 57.44(8) . . ?
O5 K1 O7 59.65(14) . . ?
O5 K1 O1 111.60(12) . . ?
O00R K1 O4 113.2(3) . . ?
O00R K1 O2 60.2(3) . . ?
O00R K1 O3 87.3(3) . . ?
O00R K1 N5 118.7(3) . . ?
O00R K1 O5 116.7(3) . . ?
O00R K1 N4 62.5(3) . . ?
O00R K1 O7 175.9(3) . . ?
N4 K1 N5 177.71(7) . . ?
O6 K1 N5 60.78(7) . . ?
O6 K1 N4 117.40(8) . . ?
O7 K1 N5 65.43(14) . . ?
O7 K1 N4 113.39(14) . . ?
O1 K1 N5 118.21(11) . . ?
O1 K1 N4 62.56(11) . . ?
O1 K1 O6 151.09(13) . . ?
C38 N3 Dy1 93.66(14) . . ?
C38 N3 C40 120.8(2) . . ?
C40 N3 Dy1 142.64(15) . . ?
C49 O4 K1 111.73(15) . . ?
C49 O4 C50 112.7(2) . . ?
C50 O4 K1 101.42(15) . . ?
C62 O2 K1 120.19(17) . . ?
C61 O2 K1 117.45(18) . . ?
C61 O2 C62 114.5(2) . . ?
C38 N2 Dy1 93.94(14) . . ?
C38 N2 C43 119.9(2) . . ?
C43 N2 Dy1 143.13(17) . . ?
C31 C32 Dy1 75.69(13) . . ?
C31 C32 C33 125.4(2) . . ?
C31 C32 C28 108.2(2) . . ?
C33 C32 Dy1 120.08(15) . . ?
C28 C32 Dy1 74.55(12) . . ?
C28 C32 C33 126.2(2) . . ?
C48 O3 K1 112.53(16) . . ?
C47 O3 K1 107.02(17) . . ?
C47 O3 C48 112.3(2) . . ?
C32 C31 Dy1 74.17(12) . . ?
C32 C31 C30 107.8(2) . . ?
C32 C31 C37 126.6(2) . . ?
C30 C31 Dy1 75.14(13) . . ?
C30 C31 C37 125.4(2) . . ?
C37 C31 Dy1 120.81(16) . . ?
Dy1 N1 H1 113.6 . . ?
C5 N1 Dy1 132.81(16) . . ?
C5 N1 H1 113.6 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C8 C7 C6 112.93(19) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C51 N5 K1 108.53(15) . . ?
C51 N5 C63 111.4(2) . . ?
C63 N5 K1 108.03(16) . . ?
C52 N5 K1 107.86(16) . . ?
C52 N5 C51 110.9(2) . . ?
C52 N5 C63 110.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C30 Dy1 74.75(12) . . ?
C31 C30 C29 108.2(2) . . ?
C31 C30 C36 125.0(2) . . ?
C29 C30 Dy1 74.42(12) . . ?
C29 C30 C36 126.4(2) . . ?
C36 C30 Dy1 122.50(16) . . ?
C21 C16 C4 119.7(2) . . ?
C17 C16 C4 124.4(2) . . ?
C17 C16 C21 115.8(2) . . ?
C27 C22 C3 122.5(2) . . ?
C23 C22 C27 116.7(2) . . ?
C23 C22 C3 120.8(2) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.7(2) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C32 C28 Dy1 74.95(13) . . ?
C32 C28 C34 125.9(2) . . ?
C29 C28 Dy1 75.52(13) . . ?
C29 C28 C32 107.8(2) . . ?
C29 C28 C34 126.3(2) . . ?
C34 C28 Dy1 116.53(15) . . ?
N3 C38 Dy1 58.26(12) . . ?
N3 C38 C39 122.7(2) . . ?
N2 C38 Dy1 58.01(12) . . ?
N2 C38 N3 114.7(2) . . ?
N2 C38 C39 122.5(2) . . ?
C39 C38 Dy1 165.90(17) . . ?
C16 C4 C3 115.81(19) . . ?
C5 C4 C16 126.0(2) . . ?
C5 C4 C3 118.04(19) . . ?
C56 O5 K1 121.8(2) . . ?
C55 O5 K1 123.24(18) . . ?
C55 O5 C56 114.8(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C1 C6 C7 115.13(19) . . ?
C1 C6 H6A 108.5 . . ?
C1 C6 H6B 108.5 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C10 114.6(2) . . ?
C4 C5 C10 123.7(2) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 H27 119.2 . . ?
C22 C3 Dy1 110.49(14) . . ?
C22 C3 C4 119.55(19) . . ?
C4 C3 Dy1 105.19(13) . . ?
C2 C3 Dy1 61.12(12) . . ?
C2 C3 C22 121.8(2) . . ?
C2 C3 C4 117.9(2) . . ?
C30 C29 Dy1 75.41(13) . . ?
C30 C29 C35 125.3(2) . . ?
C28 C29 Dy1 74.21(12) . . ?
C28 C29 C30 107.9(2) . . ?
C28 C29 C35 126.5(2) . . ?
C35 C29 Dy1 121.16(15) . . ?
C60 O00R K1 114.8(7) . . ?
C64 O00R K1 113.7(9) . . ?
C64 O00R C60 118.2(11) . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C10 C5 119.2(2) . . ?
C15 C10 C5 122.8(2) . . ?
C15 C10 C11 117.9(2) . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C57 N4 K1 103.90(19) . . ?
C57 N4 C46 113.9(3) . . ?
C57 N4 C58 114.9(3) . . ?
C57 N4 C66 83.3(5) . . ?
C46 N4 K1 112.50(17) . . ?
C46 N4 C58 103.3(3) . . ?
C46 N4 C66 131.6(6) . . ?
C58 N4 K1 108.5(2) . . ?
C66 N4 K1 105.6(5) . . ?
C3 C2 Dy1 91.87(13) . . ?
C1 C2 Dy1 70.80(14) . . ?
C1 C2 C3 161.9(2) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
N3 C40 H40 108.6 . . ?
N3 C40 C41 109.2(2) . . ?
N3 C40 C42 112.1(2) . . ?
C41 C40 H40 108.6 . . ?
C41 C40 C42 109.5(2) . . ?
C42 C40 H40 108.6 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.2 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C6 C1 Dy1 148.16(16) . . ?
C2 C1 Dy1 80.78(14) . . ?
C2 C1 C6 131.1(2) . . ?
N5 C51 H 108.7 . . ?
N5 C51 HA 108.7 . . ?
N5 C51 C50 114.4(2) . . ?
H C51 HA 107.6 . . ?
C50 C51 H 108.7 . . ?
C50 C51 HA 108.7 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
N5 C63 HB 108.5 . . ?
N5 C63 HC 108.5 . . ?
N5 C63 C62 115.0(2) . . ?
HB C63 HC 107.5 . . ?
C62 C63 HB 108.5 . . ?
C62 C63 HC 108.5 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
O4 C49 HD 110.0 . . ?
O4 C49 HE 110.0 . . ?
O4 C49 C48 108.3(3) . . ?
HD C49 HE 108.4 . . ?
C48 C49 HD 110.0 . . ?
C48 C49 HE 110.0 . . ?
O2 C62 C63 109.0(2) . . ?
O2 C62 HF 109.9 . . ?
O2 C62 HG 109.9 . . ?
C63 C62 HF 109.9 . . ?
C63 C62 HG 109.9 . . ?
HF C62 HG 108.3 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C43 H43 108.2 . . ?
N2 C43 C45 111.9(2) . . ?
N2 C43 C44 109.4(2) . . ?
C45 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C44 C43 C45 110.8(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.7 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
O4 C50 C51 108.4(2) . . ?
O4 C50 HH 110.0 . . ?
O4 C50 HI 110.0 . . ?
C51 C50 HH 110.0 . . ?
C51 C50 HI 110.0 . . ?
HH C50 HI 108.4 . . ?
O3 C48 C49 107.4(3) . . ?
O3 C48 HJ 110.2 . . ?
O3 C48 HK 110.2 . . ?
C49 C48 HJ 110.2 . . ?
C49 C48 HK 110.2 . . ?
HJ C48 HK 108.5 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C61 HL 109.0 . . ?
O2 C61 HM 109.0 . . ?
O2 C61 C60 113.0(3) . . ?
HL C61 HM 107.8 . . ?
C60 C61 HL 109.0 . . ?
C60 C61 HM 109.0 . . ?
N4 C57 HN 107.9 . . ?
N4 C57 HO 107.9 . . ?
N4 C57 C56 117.4(3) . . ?
HN C57 HO 107.2 . . ?
C56 C57 HN 107.9 . . ?
C56 C57 HO 107.9 . . ?
O3 C47 HP 109.6 . . ?
O3 C47 HQ 109.6 . . ?
O3 C47 C46 110.1(3) . . ?
HP C47 HQ 108.2 . . ?
C46 C47 HP 109.6 . . ?
C46 C47 HQ 109.6 . . ?
N4 C46 C47 114.5(3) . . ?
N4 C46 HR 108.6 . . ?
N4 C46 HS 108.6 . . ?
C47 C46 HR 108.6 . . ?
C47 C46 HS 108.6 . . ?
HR C46 HS 107.6 . . ?
O5 C56 C57 112.1(3) . . ?
O5 C56 HT 109.2 . . ?
O5 C56 HU 109.2 . . ?
C57 C56 HT 109.2 . . ?
C57 C56 HU 109.2 . . ?
HT C56 HU 107.9 . . ?
N5 C52 HV 108.9 . . ?
N5 C52 HW 108.9 . . ?
N5 C52 C53 113.2(3) . . ?
HV C52 HW 107.8 . . ?
C53 C52 HV 108.9 . . ?
C53 C52 HW 108.9 . . ?
O5 C55 HX 109.4 . . ?
O5 C55 HY 109.4 . . ?
O5 C55 HZ 109.6 . . ?
O5 C55 H2 109.6 . . ?
O5 C55 C54 111.3(3) . . ?
O5 C55 C65 110.3(5) . . ?
HX C55 HY 108.0 . . ?
HZ C55 H2 108.1 . . ?
C54 C55 HX 109.4 . . ?
C54 C55 HY 109.4 . . ?
C65 C55 HZ 109.6 . . ?
C65 C55 H2 109.6 . . ?
C52 C53 H3 111.5 . . ?
C52 C53 H4 111.5 . . ?
C52 C53 H5 105.4 . . ?
C52 C53 H6 105.4 . . ?
H3 C53 H4 109.3 . . ?
H5 C53 H6 106.0 . . ?
O6 C53 C52 101.5(3) . . ?
O6 C53 H3 111.5 . . ?
O6 C53 H4 111.5 . . ?
O7 C53 C52 127.5(4) . . ?
O7 C53 H5 105.4 . . ?
O7 C53 H6 105.4 . . ?
N4 C58 H7 108.5 . . ?
N4 C58 H8 108.5 . . ?
H7 C58 H8 107.5 . . ?
C59 C58 N4 115.1(4) . . ?
C59 C58 H7 108.5 . . ?
C59 C58 H8 108.5 . . ?
C58 C59 H9 108.7 . . ?
C58 C59 H10 108.7 . . ?
H9 C59 H10 107.6 . . ?
O1 C59 C58 114.4(4) . . ?
O1 C59 H9 108.7 . . ?
O1 C59 H10 108.7 . . ?
O00R C60 H16 110.3 . . ?
O00R C60 H22 110.3 . . ?
C61 C60 O00R 106.9(5) . . ?
C61 C60 H16 110.3 . . ?
C61 C60 H22 110.3 . . ?
C61 C60 H28 107.9 . . ?
C61 C60 H29 107.9 . . ?
H16 C60 H22 108.6 . . ?
H28 C60 H29 107.2 . . ?
O1 C60 C61 117.7(4) . . ?
O1 C60 H28 107.9 . . ?
O1 C60 H29 107.9 . . ?
C53 O6 K1 108.8(2) . . ?
C54 O6 K1 109.9(3) . . ?
C54 O6 C53 108.5(3) . . ?
C55 C54 H30 110.3 . . ?
C55 C54 H31 110.3 . . ?
O6 C54 C55 107.3(4) . . ?
O6 C54 H30 110.3 . . ?
O6 C54 H31 110.3 . . ?
H30 C54 H31 108.5 . . ?
C53 O7 K1 109.2(4) . . ?
C65 O7 K1 106.9(7) . . ?
C65 O7 C53 99.1(6) . . ?
C55 C65 H32 109.6 . . ?
C55 C65 H33 109.6 . . ?
O7 C65 C55 110.3(7) . . ?
O7 C65 H32 109.6 . . ?
O7 C65 H33 109.6 . . ?
H32 C65 H33 108.1 . . ?
N4 C66 H34 111.5 . . ?
N4 C66 H35 111.5 . . ?
H34 C66 H35 109.3 . . ?
C64 C66 N4 101.5(9) . . ?
C64 C66 H34 111.5 . . ?
C64 C66 H35 111.5 . . ?
C59 O1 K1 115.6(3) . . ?
C60 O1 K1 119.7(3) . . ?
C60 O1 C59 119.3(4) . . ?
O00R C64 C66 116.1(11) . . ?
O00R C64 H36 108.3 . . ?
O00R C64 H37 108.3 . . ?
C66 C64 H36 108.3 . . ?
C66 C64 H37 108.3 . . ?
H36 C64 H37 107.4 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N3 C38 N2 -13.9(2) . . . . ?
Dy1 N3 C38 C39 163.4(2) . . . . ?
Dy1 N3 C40 C41 5.8(3) . . . . ?
Dy1 N3 C40 C42 127.4(2) . . . . ?
Dy1 N2 C38 N3 13.9(2) . . . . ?
Dy1 N2 C38 C39 -163.3(2) . . . . ?
Dy1 N2 C43 C45 -126.6(3) . . . . ?
Dy1 N2 C43 C44 -3.5(4) . . . . ?
Dy1 C32 C31 C30 68.22(16) . . . . ?
Dy1 C32 C31 C37 -116.9(2) . . . . ?
Dy1 C32 C28 C29 -69.01(15) . . . . ?
Dy1 C32 C28 C34 112.1(2) . . . . ?
Dy1 C31 C30 C29 67.49(15) . . . . ?
Dy1 C31 C30 C36 -119.3(2) . . . . ?
Dy1 N1 C5 C4 7.1(4) . . . . ?
Dy1 N1 C5 C10 -171.20(17) . . . . ?
Dy1 C30 C29 C28 67.67(15) . . . . ?
Dy1 C30 C29 C35 -118.1(2) . . . . ?
Dy1 C28 C29 C30 -68.49(15) . . . . ?
Dy1 C28 C29 C35 117.4(2) . . . . ?
Dy1 C3 C2 C1 -16.5(7) . . . . ?
Dy1 C2 C1 C6 -179.0(3) . . . . ?
K1 O4 C49 C48 53.6(3) . . . . ?
K1 O4 C50 C51 -75.5(2) . . . . ?
K1 O2 C62 C63 39.5(3) . . . . ?
K1 O2 C61 C60 -37.7(4) . . . . ?
K1 O3 C48 C49 51.8(3) . . . . ?
K1 O3 C47 C46 -68.2(3) . . . . ?
K1 N5 C51 C50 -14.8(3) . . . . ?
K1 N5 C63 C62 50.2(3) . . . . ?
K1 N5 C52 C53 -44.1(3) . . . . ?
K1 O5 C56 C57 9.6(5) . . . . ?
K1 O5 C55 C54 17.3(4) . . . . ?
K1 O5 C55 C65 -12.7(6) . . . . ?
K1 O00R C60 C61 -52.2(8) . . . . ?
K1 O00R C64 C66 -39.2(16) . . . . ?
K1 N4 C57 C56 56.6(4) . . . . ?
K1 N4 C46 C47 -14.8(4) . . . . ?
K1 N4 C58 C59 42.1(5) . . . . ?
K1 N4 C66 C64 -60.8(10) . . . . ?
K1 O6 C54 C55 61.8(5) . . . . ?
K1 O7 C65 C55 -60.9(10) . . . . ?
O4 C49 C48 O3 -72.0(3) . . . . ?
O2 C61 C60 O00R 58.2(7) . . . . ?
O2 C61 C60 O1 44.1(6) . . . . ?
C32 C31 C30 Dy1 -67.56(15) . . . . ?
C32 C31 C30 C29 -0.1(3) . . . . ?
C32 C31 C30 C36 173.2(2) . . . . ?
C32 C28 C29 Dy1 68.62(15) . . . . ?
C32 C28 C29 C30 0.1(2) . . . . ?
C32 C28 C29 C35 -174.0(2) . . . . ?
O3 C47 C46 N4 57.0(4) . . . . ?
C31 C32 C28 Dy1 68.83(15) . . . . ?
C31 C32 C28 C29 -0.2(2) . . . . ?
C31 C32 C28 C34 -179.1(2) . . . . ?
C31 C30 C29 Dy1 -67.71(16) . . . . ?
C31 C30 C29 C28 0.0(2) . . . . ?
C31 C30 C29 C35 174.2(2) . . . . ?
N1 C5 C10 C11 -54.1(3) . . . . ?
N1 C5 C10 C15 122.5(3) . . . . ?
C7 C6 C1 Dy1 178.1(2) . . . . ?
C7 C6 C1 C2 -3.7(4) . . . . ?
N5 C51 C50 O4 64.0(3) . . . . ?
N5 C63 C62 O2 -61.7(4) . . . . ?
N5 C52 C53 O6 77.4(4) . . . . ?
N5 C52 C53 O7 45.5(6) . . . . ?
C33 C32 C31 Dy1 116.9(2) . . . . ?
C33 C32 C31 C30 -174.8(2) . . . . ?
C33 C32 C31 C37 0.0(4) . . . . ?
C33 C32 C28 Dy1 -116.2(2) . . . . ?
C33 C32 C28 C29 174.8(2) . . . . ?
C33 C32 C28 C34 -4.1(4) . . . . ?
C16 C4 C5 N1 -179.2(2) . . . . ?
C16 C4 C5 C10 -1.0(4) . . . . ?
C16 C4 C3 Dy1 176.17(15) . . . . ?
C16 C4 C3 C22 -59.0(3) . . . . ?
C16 C4 C3 C2 111.2(2) . . . . ?
C16 C21 C20 C19 -1.2(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C22 C27 C26 C25 0.5(4) . . . . ?
C22 C3 C2 Dy1 -97.4(2) . . . . ?
C22 C3 C2 C1 -113.9(7) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C8 C7 C6 C1 174.4(2) . . . . ?
C28 C32 C31 Dy1 -68.06(15) . . . . ?
C28 C32 C31 C30 0.2(2) . . . . ?
C28 C32 C31 C37 175.0(2) . . . . ?
C38 N3 C40 C41 160.4(2) . . . . ?
C38 N3 C40 C42 -78.0(3) . . . . ?
C38 N2 C43 C45 79.3(3) . . . . ?
C38 N2 C43 C44 -157.6(2) . . . . ?
C4 C16 C21 C20 -180.0(2) . . . . ?
C4 C16 C17 C18 -179.5(2) . . . . ?
C4 C5 C10 C11 127.6(3) . . . . ?
C4 C5 C10 C15 -55.7(3) . . . . ?
C4 C3 C2 Dy1 92.70(18) . . . . ?
C4 C3 C2 C1 76.2(8) . . . . ?
O5 C55 C54 O6 -52.5(6) . . . . ?
O5 C55 C65 O7 50.3(11) . . . . ?
C6 C7 C8 C9 -175.5(2) . . . . ?
C5 C4 C3 Dy1 0.3(2) . . . . ?
C5 C4 C3 C22 125.1(2) . . . . ?
C5 C4 C3 C2 -64.7(3) . . . . ?
C5 C10 C11 C12 178.4(2) . . . . ?
C5 C10 C15 C14 -178.0(3) . . . . ?
C27 C22 C3 Dy1 -81.2(2) . . . . ?
C27 C22 C3 C4 156.5(2) . . . . ?
C27 C22 C3 C2 -13.2(3) . . . . ?
C27 C22 C23 C24 0.8(4) . . . . ?
C27 C26 C25 C24 -0.5(4) . . . . ?
C3 C22 C27 C26 179.7(2) . . . . ?
C3 C22 C23 C24 -179.5(2) . . . . ?
C3 C4 C5 N1 -3.8(3) . . . . ?
C3 C4 C5 C10 174.3(2) . . . . ?
C3 C2 C1 Dy1 17.5(8) . . . . ?
C3 C2 C1 C6 -161.5(6) . . . . ?
C34 C28 C29 Dy1 -112.5(2) . . . . ?
C34 C28 C29 C30 179.0(2) . . . . ?
C34 C28 C29 C35 4.9(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C15 C14 C13 0.0(5) . . . . ?
N4 C57 C56 O5 -48.5(5) . . . . ?
N4 C58 C59 O1 -59.6(7) . . . . ?
N4 C66 C64 O00R 70.9(15) . . . . ?
C21 C16 C4 C5 147.5(2) . . . . ?
C21 C16 C4 C3 -27.9(3) . . . . ?
C21 C16 C17 C18 -1.5(4) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C22 C3 Dy1 99.1(2) . . . . ?
C23 C22 C3 C4 -23.1(3) . . . . ?
C23 C22 C3 C2 167.1(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C40 N3 C38 Dy1 -164.9(2) . . . . ?
C40 N3 C38 N2 -178.78(19) . . . . ?
C40 N3 C38 C39 -1.5(3) . . . . ?
C17 C16 C4 C5 -34.5(4) . . . . ?
C17 C16 C4 C3 150.0(2) . . . . ?
C17 C16 C21 C20 1.9(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C36 C30 C29 Dy1 119.2(2) . . . . ?
C36 C30 C29 C28 -173.2(2) . . . . ?
C36 C30 C29 C35 1.1(4) . . . . ?
C11 C10 C15 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C51 N5 C63 C62 -68.9(3) . . . . ?
C51 N5 C52 C53 74.7(3) . . . . ?
C15 C10 C11 C12 1.5(4) . . . . ?
C15 C14 C13 C12 1.1(5) . . . . ?
C63 N5 C51 C50 104.0(3) . . . . ?
C63 N5 C52 C53 -161.6(3) . . . . ?
C49 O4 C50 C51 164.9(2) . . . . ?
C62 O2 C61 C60 173.0(3) . . . . ?
C37 C31 C30 Dy1 117.5(2) . . . . ?
C37 C31 C30 C29 -175.0(2) . . . . ?
C37 C31 C30 C36 -1.8(4) . . . . ?
C43 N2 C38 Dy1 164.8(2) . . . . ?
C43 N2 C38 N3 178.7(2) . . . . ?
C43 N2 C38 C39 1.4(3) . . . . ?
C50 O4 C49 C48 167.0(2) . . . . ?
C48 O3 C47 C46 167.8(3) . . . . ?
C61 O2 C62 C63 -172.0(3) . . . . ?
C61 C60 O1 K1 -28.3(6) . . . . ?
C61 C60 O1 C59 179.0(4) . . . . ?
C57 N4 C46 C47 103.1(4) . . . . ?
C57 N4 C58 C59 -73.7(5) . . . . ?
C57 N4 C66 C64 -163.4(10) . . . . ?
C47 O3 C48 C49 172.7(3) . . . . ?
C46 N4 C57 C56 -66.1(4) . . . . ?
C46 N4 C58 C59 161.6(4) . . . . ?
C46 N4 C66 C64 80.4(10) . . . . ?
C56 O5 C55 C54 -158.6(4) . . . . ?
C56 O5 C55 C65 171.5(6) . . . . ?
C52 N5 C51 C50 -133.2(3) . . . . ?
C52 N5 C63 C62 167.7(3) . . . . ?
C52 C53 O6 K1 -66.8(3) . . . . ?
C52 C53 O6 C54 173.7(4) . . . . ?
C52 C53 O7 K1 -16.2(7) . . . . ?
C52 C53 O7 C65 95.4(8) . . . . ?
C55 O5 C56 C57 -174.5(3) . . . . ?
C53 O6 C54 C55 -179.3(4) . . . . ?
C53 O7 C65 C55 -174.3(7) . . . . ?
C58 N4 C57 C56 175.0(3) . . . . ?
C58 N4 C46 C47 -131.5(4) . . . . ?
C58 C59 O1 K1 42.1(6) . . . . ?
C58 C59 O1 C60 -164.0(6) . . . . ?
C60 O00R C64 C66 99.9(15) . . . . ?
C66 N4 C57 C56 161.1(6) . . . . ?
C66 N4 C46 C47 -154.0(6) . . . . ?
C64 O00R C60 C61 169.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.899
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_10742
_database_code_depnum_ccdc_archive 'CCDC 2288515'
loop_
_audit_author_name
_audit_author_address
'Zhengqi Chai'
;Peking University
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H57 Lu N3, C18 H36 K N2 O6'
_chemical_formula_sum            'C63 H93 K Lu N5 O6'
_chemical_formula_weight         1230.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu C H O N Cl'
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.2216(4)
_cell_length_b                   35.5765(11)
_cell_length_c                   17.2539(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.557(3)
_cell_angle_gamma                90
_cell_volume                     6168.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15871
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.6490
_cell_measurement_theta_min      2.2910
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -66.00   0.25    2.06    --  -12.90 -82.00-180.00  140
  2  ω   -102.00 -70.00   0.25    2.06    --  -12.90 -77.00 -60.00  128
  3  ω    -39.00  20.00   0.25    2.06    --  -12.90 -77.00 -60.00  236
  4  ω    -15.00  11.00   0.25    2.06    --  -12.90 -82.00-180.00  104
  5  ω     11.00  91.00   0.25    2.06    --   13.00  77.00  90.00  320
  6  ω    -16.00  96.00   0.25    2.06    --   13.00  57.00-120.00  448
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007633000
_diffrn_orient_matrix_UB_12      -0.0175793000
_diffrn_orient_matrix_UB_13      0.0193979000
_diffrn_orient_matrix_UB_21      -0.0635316000
_diffrn_orient_matrix_UB_22      -0.0039452000
_diffrn_orient_matrix_UB_23      -0.0228264000
_diffrn_orient_matrix_UB_31      0.0308473000
_diffrn_orient_matrix_UB_32      -0.0085120000
_diffrn_orient_matrix_UB_33      -0.0291577000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11647
_reflns_number_total             14109
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+4.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C56-C57 = C55-C54
 1.51 with sigma of 0.02
 O6-C65 = O7-C66 = C67-C66 = C65-C67 = O7-C63 = O6-C64 = C64-C62 = C63-C62
 1.51 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C55 \\sim C54 \\sim C57 \\sim C56: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C64 \\sim C63 \\sim C62 \\sim O7 \\sim O6 \\sim C66 \\sim C65 \\sim C67: within
3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
3. Others
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C56)=Sof(H56A)=Sof(H56B)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
 Sof(H62C)=Sof(H62D)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H67C)=Sof(H67D)=Sof(O6)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=1-FVAR(2)
 Sof(O7)=Sof(H62A)=Sof(H62B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H67A)=Sof(H67B)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C43(H43), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B), C60(H60A,H60B), C49(H49A,H49B),
 C51(H51A,H51B), C48(H48A,H48B), C50(H50A,H50B), C61(H61A,H61B), C59(H59A,H59B),
  C47(H47A,H47B), C62(H62C,H62D), C62(H62A,H62B), C46(H46A,H46B), C52(H52A,
 H52B), C53(H53A,H53B), C64(H64A,H64B), C57(H57A,H57B), C66(H66A,H66B),
 C58(H58A,H58B), C67(H67A,H67B), C67(H67C,H67D), C56(H56A,H56B), C54(H54A,H54B),
  C55(H55A,H55B), C65(H65A,H65B), C63(H63A,H63B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C11(H11), C21(H21), C12(H12), C17(H17), C19(H19), C27(H27),
 C18(H18), C23(H23), C20(H20), C14(H14), C13(H13), C24(H24), C25(H25), C26(H26)
4.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C45(H45A,H45B,H45C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.81443(2) 0.57678(2) 0.76826(2) 0.02614(5) Uani 1 1 d . . . . .
K1 K 0.70725(7) 0.64570(2) 0.27139(4) 0.03863(16) Uani 1 1 d . . . . .
N2 N 0.7124(2) 0.57841(7) 0.88037(14) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.8868(3) 0.70349(7) 0.25171(16) 0.0566(7) Uani 1 1 d . . . . .
O4 O 0.4953(2) 0.67398(7) 0.16051(14) 0.0555(7) Uani 1 1 d . . . . .
N1 N 0.8965(2) 0.61541(7) 0.68531(15) 0.0370(6) Uani 1 1 d . . . . .
H1 H 0.975058 0.608302 0.676730 0.044 Uiso 1 1 calc R U . . .
N3 N 0.8977(2) 0.61198(7) 0.88100(15) 0.0334(6) Uani 1 1 d . . . . .
O3 O 0.5693(2) 0.59704(8) 0.15662(16) 0.0584(7) Uani 1 1 d . . . . .
C29 C 1.0240(3) 0.53783(8) 0.74356(17) 0.0291(6) Uani 1 1 d . . . . .
C30 C 1.0073(3) 0.52765(8) 0.82012(17) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.3735(3) 0.57707(8) 0.58663(17) 0.0316(6) Uani 1 1 d . . . . .
H7A H 0.327884 0.588103 0.627157 0.038 Uiso 1 1 calc R U . . .
H7B H 0.405420 0.598035 0.557251 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6771(3) 0.69854(8) 0.61539(18) 0.0337(7) Uani 1 1 d . . . . .
C6 C 0.4928(3) 0.55439(9) 0.62742(19) 0.0363(7) Uani 1 1 d . . . . .
H6A H 0.460599 0.534721 0.659900 0.044 Uiso 1 1 calc R U . . .
H6B H 0.532643 0.541504 0.586477 0.044 Uiso 1 1 calc R U . . .
C34 C 1.1445(3) 0.55723(9) 0.7235(2) 0.0393(8) Uani 1 1 d . . . . .
H34A H 1.124855 0.565856 0.668678 0.059 Uiso 1 1 calc R U . . .
H34B H 1.219446 0.539601 0.730301 0.059 Uiso 1 1 calc R U . . .
H34C H 1.167696 0.578844 0.758552 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7365(3) 0.66472(8) 0.65694(17) 0.0308(6) Uani 1 1 d . . . . .
C15 C 0.6953(3) 0.69923(9) 0.8080(2) 0.0408(8) Uani 1 1 d . . . . .
H15 H 0.768938 0.706959 0.785339 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9147(3) 0.52373(8) 0.68933(17) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.6571(3) 0.64631(8) 0.71109(17) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.6071(3) 0.61168(9) 0.69153(17) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.8517(3) 0.64717(8) 0.64568(18) 0.0321(7) Uani 1 1 d . . . . .
C8 C 0.2743(3) 0.55384(10) 0.53002(19) 0.0412(8) Uani 1 1 d . . . . .
H8A H 0.321693 0.541075 0.492296 0.049 Uiso 1 1 calc R U . . .
H8B H 0.236918 0.534169 0.560212 0.049 Uiso 1 1 calc R U . . .
O5 O 0.6480(3) 0.59642(9) 0.38153(16) 0.0700(8) Uani 1 1 d . . . . .
C10 C 0.6214(3) 0.66792(9) 0.77718(18) 0.0341(7) Uani 1 1 d . . . . .
C38 C 0.7926(3) 0.60507(8) 0.91469(17) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.5117(3) 0.65845(10) 0.8122(2) 0.0415(8) Uani 1 1 d . . . . .
H11 H 0.458148 0.637482 0.792668 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9348(3) 0.66065(8) 0.58809(19) 0.0362(7) Uani 1 1 d . . . . .
N5 N 0.6274(3) 0.72529(8) 0.28324(17) 0.0475(7) Uani 1 1 d . . . . .
C33 C 0.8938(3) 0.52772(10) 0.60120(18) 0.0412(8) Uani 1 1 d . . . . .
H33A H 0.801909 0.520937 0.578263 0.062 Uiso 1 1 calc R U . . .
H33B H 0.955218 0.511028 0.580294 0.062 Uiso 1 1 calc R U . . .
H33C H 0.910565 0.553803 0.587594 0.062 Uiso 1 1 calc R U . . .
N4 N 0.7884(3) 0.56718(9) 0.2662(2) 0.0570(9) Uani 1 1 d . . . . .
C31 C 0.8875(3) 0.50692(8) 0.81315(18) 0.0354(7) Uani 1 1 d . . . . .
C21 C 0.7499(3) 0.72839(9) 0.5918(2) 0.0407(8) Uani 1 1 d . . . . .
H21 H 0.844352 0.727300 0.602598 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8305(3) 0.50460(8) 0.73268(18) 0.0312(6) Uani 1 1 d . . . . .
C37 C 0.7092(3) 0.48171(10) 0.6989(2) 0.0458(8) Uani 1 1 d . . . . .
H37A H 0.639127 0.486190 0.729702 0.069 Uiso 1 1 calc R U . . .
H37B H 0.732413 0.454959 0.701041 0.069 Uiso 1 1 calc R U . . .
H37C H 0.677223 0.489120 0.643981 0.069 Uiso 1 1 calc R U . . .
C43 C 0.5910(3) 0.56849(9) 0.90988(19) 0.0375(7) Uani 1 1 d . . . . .
H43 H 0.546978 0.592156 0.923007 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4802(4) 0.67875(11) 0.8740(2) 0.0521(9) Uani 1 1 d . . . . .
H12 H 0.405870 0.671592 0.896540 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4973(3) 0.54803(11) 0.8462(2) 0.0475(9) Uani 1 1 d . . . . .
H44A H 0.470788 0.564779 0.800944 0.071 Uiso 1 1 calc R U . . .
H44B H 0.418091 0.540162 0.866530 0.071 Uiso 1 1 calc R U . . .
H44C H 0.541933 0.525846 0.829678 0.071 Uiso 1 1 calc R U . . .
O1 O 0.9540(3) 0.63048(8) 0.2283(2) 0.0828(10) Uani 1 1 d . . . . .
C17 C 0.5387(3) 0.70268(9) 0.59944(19) 0.0390(7) Uani 1 1 d . . . . .
H17 H 0.484940 0.683560 0.615911 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7642(3) 0.62733(10) 0.9847(2) 0.0459(8) Uani 1 1 d . . . . .
H39A H 0.752930 0.653930 0.970238 0.069 Uiso 1 1 calc R U . . .
H39B H 0.838775 0.624562 1.028917 0.069 Uiso 1 1 calc R U . . .
H39C H 0.682614 0.617885 1.000052 0.069 Uiso 1 1 calc R U . . .
O7 O 0.5475(4) 0.66553(11) 0.3833(3) 0.0585(11) Uani 0.707(6) 1 d D U P A 1
C1 C 0.6004(3) 0.57647(8) 0.67930(17) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.1616(4) 0.57666(11) 0.4845(2) 0.0595(11) Uani 1 1 d . . . . .
H9A H 0.196923 0.594588 0.450398 0.089 Uiso 1 1 calc R U . . .
H9B H 0.116730 0.590360 0.521353 0.089 Uiso 1 1 calc R U . . .
H9C H 0.097976 0.559855 0.452033 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5509(4) 0.76248(10) 0.5371(2) 0.0489(9) Uani 1 1 d . . . . .
H19 H 0.508764 0.783884 0.510602 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8842(4) 0.66494(11) 0.5080(2) 0.0502(9) Uani 1 1 d . . . . .
H27 H 0.792753 0.660076 0.488369 0.060 Uiso 1 1 calc R U . . .
C35 C 1.1041(4) 0.53412(11) 0.8955(2) 0.0513(9) Uani 1 1 d . . . . .
H35A H 1.168229 0.553519 0.887219 0.077 Uiso 1 1 calc R U . . .
H35B H 1.151568 0.510679 0.911984 0.077 Uiso 1 1 calc R U . . .
H35C H 1.055856 0.542373 0.936599 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4775(3) 0.73390(10) 0.5603(2) 0.0454(8) Uani 1 1 d . . . . .
H18 H 0.383121 0.735417 0.549375 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0700(3) 0.66728(9) 0.6139(2) 0.0437(8) Uani 1 1 d . . . . .
H23 H 1.107387 0.663834 0.668029 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6877(4) 0.75945(9) 0.5532(2) 0.0525(9) Uani 1 1 d . . . . .
H20 H 0.740276 0.779072 0.537552 0.063 Uiso 1 1 calc R U . . .
C40 C 0.9915(3) 0.64161(9) 0.9123(2) 0.0460(9) Uani 1 1 d . . . . .
H40 H 0.939552 0.663432 0.927210 0.055 Uiso 1 1 calc R U . . .
C36 C 0.8404(4) 0.48705(10) 0.8796(2) 0.0552(10) Uani 1 1 d . . . . .
H36A H 0.850045 0.503729 0.925493 0.083 Uiso 1 1 calc R U . . .
H36B H 0.893681 0.464318 0.893439 0.083 Uiso 1 1 calc R U . . .
H36C H 0.746574 0.480116 0.863263 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6202(4) 0.54386(11) 0.9839(2) 0.0537(9) Uani 1 1 d . . . . .
H45A H 0.655058 0.519514 0.970530 0.081 Uiso 1 1 calc R U . . .
H45B H 0.538015 0.539982 1.004466 0.081 Uiso 1 1 calc R U . . .
H45C H 0.686252 0.556342 1.023980 0.081 Uiso 1 1 calc R U . . .
C60 C 0.8443(4) 0.74148(11) 0.2453(3) 0.0641(11) Uani 1 1 d . . . . .
H60A H 0.801493 0.746967 0.190202 0.077 Uiso 1 1 calc R U . . .
H60B H 0.921935 0.758355 0.259606 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6636(4) 0.71928(11) 0.8707(2) 0.0542(9) Uani 1 1 d . . . . .
H14 H 0.717227 0.740066 0.891292 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5560(4) 0.70962(11) 0.9037(2) 0.0566(10) Uani 1 1 d . . . . .
H13 H 0.533787 0.723806 0.946067 0.068 Uiso 1 1 calc R U . . .
C24 C 1.1511(4) 0.67880(11) 0.5622(3) 0.0575(10) Uani 1 1 d . . . . .
H24 H 1.242944 0.683351 0.581072 0.069 Uiso 1 1 calc R U . . .
C25 C 1.0987(4) 0.68361(11) 0.4839(3) 0.0622(11) Uani 1 1 d . . . . .
H25 H 1.153615 0.691980 0.448475 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9663(4) 0.67626(12) 0.4569(2) 0.0626(11) Uani 1 1 d . . . . .
H26 H 0.930545 0.678969 0.402312 0.075 Uiso 1 1 calc R U . . .
C42 C 1.0886(4) 0.62890(12) 0.9856(3) 0.0713(13) Uani 1 1 d . . . . .
H42A H 1.038867 0.618091 1.023698 0.107 Uiso 1 1 calc R U . . .
H42B H 1.140256 0.650538 1.009405 0.107 Uiso 1 1 calc R U . . .
H42C H 1.148991 0.609926 0.970797 0.107 Uiso 1 1 calc R U . . .
C49 C 0.4649(4) 0.65008(13) 0.0935(2) 0.0666(12) Uani 1 1 d . . . . .
H49A H 0.539635 0.649872 0.064276 0.080 Uiso 1 1 calc R U . . .
H49B H 0.384258 0.659238 0.057694 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5420(4) 0.73626(11) 0.2100(2) 0.0615(11) Uani 1 1 d . . . . .
H51A H 0.568383 0.761659 0.195161 0.074 Uiso 1 1 calc R U . . .
H51B H 0.449160 0.737814 0.218848 0.074 Uiso 1 1 calc R U . . .
C48 C 0.4419(4) 0.61179(13) 0.1217(3) 0.0726(13) Uani 1 1 d . . . . .
H48A H 0.382566 0.612730 0.160993 0.087 Uiso 1 1 calc R U . . .
H48B H 0.399882 0.595757 0.077101 0.087 Uiso 1 1 calc R U . . .
C41 C 1.0666(4) 0.65450(11) 0.8491(3) 0.0668(12) Uani 1 1 d . . . . .
H41A H 1.119592 0.633600 0.834443 0.100 Uiso 1 1 calc R U . . .
H41B H 1.125669 0.675371 0.869339 0.100 Uiso 1 1 calc R U . . .
H41C H 1.003161 0.662857 0.802687 0.100 Uiso 1 1 calc R U . . .
C50 C 0.5466(4) 0.70968(12) 0.1420(2) 0.0603(11) Uani 1 1 d . . . . .
H50A H 0.492307 0.719805 0.093031 0.072 Uiso 1 1 calc R U . . .
H50B H 0.639394 0.706870 0.133695 0.072 Uiso 1 1 calc R U . . .
C61 C 0.7488(4) 0.74818(12) 0.2984(3) 0.0667(12) Uani 1 1 d . . . . .
H61A H 0.794747 0.743531 0.353206 0.080 Uiso 1 1 calc R U . . .
H61B H 0.722769 0.775011 0.294536 0.080 Uiso 1 1 calc R U . . .
C59 C 0.9919(4) 0.69482(14) 0.2160(4) 0.0859(16) Uani 1 1 d . . . . .
H59A H 1.065893 0.712271 0.236000 0.103 Uiso 1 1 calc R U . . .
H59B H 0.965015 0.699386 0.158727 0.103 Uiso 1 1 calc R U . . .
C47 C 0.5595(5) 0.56230(13) 0.1930(3) 0.0811(15) Uani 1 1 d . . . . .
H47A H 0.500118 0.545491 0.156647 0.097 Uiso 1 1 calc R U . . .
H47B H 0.520205 0.565852 0.240876 0.097 Uiso 1 1 calc R U . . .
C62 C 0.5570(4) 0.72824(12) 0.3494(3) 0.0675(11) Uani 1 1 d D U . . .
H62C H 0.518100 0.753567 0.352230 0.081 Uiso 0.293(6) 1 calc R U P A 2
H62D H 0.616562 0.722561 0.400041 0.081 Uiso 0.293(6) 1 calc R U P A 2
H62A H 0.507121 0.752228 0.343946 0.081 Uiso 0.707(6) 1 calc R U P A 1
H62B H 0.624410 0.729890 0.398422 0.081 Uiso 0.707(6) 1 calc R U P A 1
C46 C 0.6913(5) 0.54492(12) 0.2147(3) 0.0866(16) Uani 1 1 d . . . . .
H46A H 0.681290 0.520572 0.240798 0.104 Uiso 1 1 calc R U . . .
H46B H 0.725833 0.539561 0.165876 0.104 Uiso 1 1 calc R U . . .
C52 C 0.7092(6) 0.56128(15) 0.3922(3) 0.0933(17) Uani 1 1 d . . . . .
H52A H 0.640413 0.541611 0.378125 0.112 Uiso 1 1 calc R U . . .
H52B H 0.748268 0.558170 0.448682 0.112 Uiso 1 1 calc R U . . .
C53 C 0.8105(6) 0.55545(16) 0.3472(3) 0.0996(18) Uani 1 1 d . . . . .
H53A H 0.830576 0.528214 0.348382 0.120 Uiso 1 1 calc R U . . .
H53B H 0.891604 0.568374 0.374694 0.120 Uiso 1 1 calc R U . . .
C64 C 0.4487(14) 0.6983(3) 0.3288(10) 0.066(2) Uani 0.293(6) 1 d D U P A 2
H64A H 0.379033 0.704247 0.359938 0.080 Uiso 0.293(6) 1 calc R U P A 2
H64B H 0.407968 0.702148 0.272734 0.080 Uiso 0.293(6) 1 calc R U P A 2
C57 C 1.0075(8) 0.5947(2) 0.2474(6) 0.0595(19) Uani 0.622(10) 1 d D U P B 2
H57A H 1.040717 0.593192 0.304958 0.071 Uiso 0.622(10) 1 calc R U P B 2
H57B H 1.083630 0.590493 0.220328 0.071 Uiso 0.622(10) 1 calc R U P B 2
C66 C 0.4640(6) 0.63450(17) 0.3959(5) 0.0690(16) Uani 0.707(6) 1 d D U P A 1
H66A H 0.407894 0.626595 0.345520 0.083 Uiso 0.707(6) 1 calc R U P A 1
H66B H 0.405186 0.641594 0.433176 0.083 Uiso 0.707(6) 1 calc R U P A 1
C58 C 1.0402(5) 0.65770(15) 0.2270(4) 0.0918(17) Uani 1 1 d . . . . .
H58A H 1.090387 0.652098 0.184506 0.110 Uiso 1 1 calc R U . . .
H58B H 1.104530 0.656912 0.277446 0.110 Uiso 1 1 calc R U . . .
C67 C 0.5547(5) 0.60386(13) 0.4289(3) 0.0764(12) Uani 1 1 d D U . . .
H67A H 0.601221 0.610965 0.482344 0.092 Uiso 0.707(6) 1 calc R U P A 1
H67B H 0.502240 0.580847 0.433669 0.092 Uiso 0.707(6) 1 calc R U P A 1
H67C H 0.593198 0.597667 0.484319 0.092 Uiso 0.293(6) 1 calc R U P A 2
H67D H 0.475665 0.587681 0.412345 0.092 Uiso 0.293(6) 1 calc R U P A 2
C56 C 0.9045(7) 0.5649(2) 0.2233(6) 0.062(2) Uani 0.622(10) 1 d D U P B 2
H56A H 0.947009 0.539975 0.233104 0.075 Uiso 0.622(10) 1 calc R U P B 2
H56B H 0.870495 0.567119 0.165915 0.075 Uiso 0.622(10) 1 calc R U P B 2
C54 C 0.9350(13) 0.5674(3) 0.2729(9) 0.059(3) Uani 0.378(10) 1 d D U P B 1
H54A H 0.967577 0.541795 0.263944 0.071 Uiso 0.378(10) 1 calc R U P B 1
H54B H 0.978402 0.575879 0.326004 0.071 Uiso 0.378(10) 1 calc R U P B 1
C55 C 0.9659(18) 0.5942(4) 0.2104(10) 0.069(3) Uani 0.378(10) 1 d D U P B 1
H55A H 1.057896 0.589585 0.202292 0.082 Uiso 0.378(10) 1 calc R U P B 1
H55B H 0.905067 0.588809 0.160052 0.082 Uiso 0.378(10) 1 calc R U P B 1
O6 O 0.4768(12) 0.6569(3) 0.3390(6) 0.0653(19) Uani 0.293(6) 1 d D U P A 2
C65 C 0.5123(19) 0.6447(3) 0.4236(7) 0.067(2) Uani 0.293(6) 1 d D U P A 2
H65A H 0.434417 0.648027 0.449569 0.080 Uiso 0.293(6) 1 calc R U P A 2
H65B H 0.585648 0.660495 0.451523 0.080 Uiso 0.293(6) 1 calc R U P A 2
C63 C 0.4623(7) 0.69759(17) 0.3597(4) 0.0679(16) Uani 0.707(6) 1 d D U P A 1
H63A H 0.410331 0.704174 0.400830 0.081 Uiso 0.707(6) 1 calc R U P A 1
H63B H 0.400128 0.692481 0.309666 0.081 Uiso 0.707(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Lu1 N2 2.361(2) . ?
Lu1 N1 2.254(2) . ?
Lu1 N3 2.339(2) . ?
Lu1 C29 2.651(3) . ?
Lu1 C30 2.664(3) . ?
Lu1 C28 2.642(3) . ?
Lu1 C2 2.599(3) . ?
Lu1 C38 2.766(3) . ?
Lu1 C31 2.669(3) . ?
Lu1 C32 2.653(3) . ?
Lu1 C1 2.431(3) . ?
K1 O2 2.818(3) . ?
K1 O4 2.801(2) . ?
K1 O3 2.808(3) . ?
K1 O5 2.734(3) . ?
K1 N5 2.964(3) . ?
K1 N4 2.920(3) . ?
K1 O1 2.810(3) . ?
K1 O7 2.837(4) . ?
K1 C64 3.525(16) . ?
K1 O6 2.841(10) . ?
N2 C38 1.321(4) . ?
N2 C43 1.468(4) . ?
O2 C60 1.418(4) . ?
O2 C59 1.368(5) . ?
O4 C49 1.423(4) . ?
O4 C50 1.432(5) . ?
N1 H1 0.8800 . ?
N1 C5 1.356(4) . ?
N3 C38 1.335(4) . ?
N3 C40 1.460(4) . ?
O3 C48 1.431(4) . ?
O3 C47 1.398(5) . ?
C29 C30 1.410(4) . ?
C29 C34 1.506(4) . ?
C29 C28 1.412(4) . ?
C30 C31 1.416(4) . ?
C30 C35 1.501(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.523(4) . ?
C7 C8 1.517(4) . ?
C16 C4 1.473(4) . ?
C16 C21 1.399(4) . ?
C16 C17 1.399(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.506(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 C3 1.496(4) . ?
C4 C5 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C10 1.395(4) . ?
C15 C14 1.384(5) . ?
C28 C33 1.503(4) . ?
C28 C32 1.413(4) . ?
C3 C2 1.352(4) . ?
C3 C10 1.475(4) . ?
C2 C1 1.270(4) . ?
C5 C22 1.499(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(5) . ?
O5 C52 1.395(5) . ?
O5 C67 1.391(5) . ?
C10 C11 1.409(4) . ?
C38 C39 1.515(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C22 C27 1.392(5) . ?
C22 C23 1.392(4) . ?
N5 C51 1.452(5) . ?
N5 C61 1.467(5) . ?
N5 C62 1.460(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N4 C46 1.442(5) . ?
N4 C53 1.435(6) . ?
N4 C56 1.511(8) . ?
N4 C54 1.481(13) . ?
C31 C32 1.406(4) . ?
C31 C36 1.499(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C32 C37 1.509(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.506(5) . ?
C43 C45 1.532(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 C57 1.399(9) . ?
O1 C58 1.312(5) . ?
O1 C55 1.337(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O7 C66 1.436(6) . ?
O7 C63 1.448(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.366(5) . ?
C19 C20 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C20 H20 0.9500 . ?
C40 H40 1.0000 . ?
C40 C42 1.526(5) . ?
C40 C41 1.516(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.475(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(5) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C26 H26 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.479(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.514(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.410(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.467(6) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.531(9) . ?
C62 C63 1.490(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.419(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O6 1.504(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.498(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.476(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C67 C65 1.513(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.517(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O6 C65 1.502(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
N2 Lu1 C29 129.49(8) . . ?
N2 Lu1 C30 98.73(9) . . ?
N2 Lu1 C28 135.34(9) . . ?
N2 Lu1 C2 87.96(9) . . ?
N2 Lu1 C38 28.47(8) . . ?
N2 Lu1 C31 85.82(9) . . ?
N2 Lu1 C32 105.59(9) . . ?
N2 Lu1 C1 92.07(9) . . ?
N1 Lu1 N2 141.00(9) . . ?
N1 Lu1 N3 94.62(9) . . ?
N1 Lu1 C29 79.10(9) . . ?
N1 Lu1 C30 105.94(9) . . ?
N1 Lu1 C28 83.32(9) . . ?
N1 Lu1 C2 75.45(9) . . ?
N1 Lu1 C38 117.38(9) . . ?
N1 Lu1 C31 129.43(9) . . ?
N1 Lu1 C32 113.41(9) . . ?
N1 Lu1 C1 89.91(9) . . ?
N3 Lu1 N2 56.87(8) . . ?
N3 Lu1 C29 103.40(9) . . ?
N3 Lu1 C30 86.42(9) . . ?
N3 Lu1 C28 134.02(9) . . ?
N3 Lu1 C2 107.85(9) . . ?
N3 Lu1 C38 28.79(8) . . ?
N3 Lu1 C31 102.55(9) . . ?
N3 Lu1 C32 133.02(9) . . ?
N3 Lu1 C1 132.53(9) . . ?
C29 Lu1 C30 30.76(9) . . ?
C29 Lu1 C38 122.67(9) . . ?
C29 Lu1 C31 50.83(9) . . ?
C29 Lu1 C32 50.98(9) . . ?
C30 Lu1 C38 96.34(9) . . ?
C30 Lu1 C31 30.80(9) . . ?
C28 Lu1 C29 30.95(9) . . ?
C28 Lu1 C30 51.04(9) . . ?
C28 Lu1 C38 146.57(9) . . ?
C28 Lu1 C31 50.94(9) . . ?
C28 Lu1 C32 30.97(9) . . ?
C2 Lu1 C29 140.83(9) . . ?
C2 Lu1 C30 165.60(10) . . ?
C2 Lu1 C28 115.83(9) . . ?
C2 Lu1 C38 95.55(9) . . ?
C2 Lu1 C31 138.70(10) . . ?
C2 Lu1 C32 115.08(9) . . ?
C31 Lu1 C38 97.98(9) . . ?
C32 Lu1 C30 50.88(9) . . ?
C32 Lu1 C38 125.61(9) . . ?
C32 Lu1 C31 30.65(9) . . ?
C1 Lu1 C29 123.80(9) . . ?
C1 Lu1 C30 137.22(10) . . ?
C1 Lu1 C28 93.45(9) . . ?
C1 Lu1 C2 29.01(9) . . ?
C1 Lu1 C38 111.38(9) . . ?
C1 Lu1 C31 110.52(10) . . ?
C1 Lu1 C32 86.34(10) . . ?
O2 K1 N5 60.31(8) . . ?
O2 K1 N4 119.96(9) . . ?
O2 K1 O7 111.67(10) . . ?
O2 K1 C64 100.65(16) . . ?
O2 K1 O6 123.6(2) . . ?
O4 K1 O2 95.44(8) . . ?
O4 K1 O3 60.93(8) . . ?
O4 K1 N5 61.04(8) . . ?
O4 K1 N4 120.75(9) . . ?
O4 K1 O1 120.52(10) . . ?
O4 K1 O7 84.62(11) . . ?
O4 K1 C64 58.4(3) . . ?
O4 K1 O6 68.6(2) . . ?
O3 K1 O2 128.24(8) . . ?
O3 K1 N5 121.91(8) . . ?
O3 K1 N4 59.83(8) . . ?
O3 K1 O1 93.09(9) . . ?
O3 K1 O7 110.86(11) . . ?
O3 K1 C64 102.7(2) . . ?
O3 K1 O6 91.7(3) . . ?
O5 K1 O2 141.62(9) . . ?
O5 K1 O4 117.58(9) . . ?
O5 K1 O3 87.03(9) . . ?
O5 K1 N5 117.77(9) . . ?
O5 K1 N4 60.55(9) . . ?
O5 K1 O1 112.60(9) . . ?
O5 K1 O7 57.17(10) . . ?
O5 K1 C64 82.7(2) . . ?
O5 K1 O6 59.93(19) . . ?
N5 K1 C64 40.85(18) . . ?
N4 K1 N5 177.84(9) . . ?
N4 K1 C64 138.45(19) . . ?
O1 K1 O2 58.18(8) . . ?
O1 K1 N5 118.30(9) . . ?
O1 K1 N4 62.20(9) . . ?
O1 K1 O7 152.18(13) . . ?
O1 K1 C64 158.78(17) . . ?
O1 K1 O6 170.9(2) . . ?
O7 K1 N5 61.02(10) . . ?
O7 K1 N4 117.45(11) . . ?
O6 K1 N5 65.0(2) . . ?
O6 K1 N4 114.1(2) . . ?
O6 K1 C64 24.4(2) . . ?
C38 N2 Lu1 93.09(18) . . ?
C38 N2 C43 120.8(3) . . ?
C43 N2 Lu1 143.77(19) . . ?
C60 O2 K1 120.5(2) . . ?
C59 O2 K1 118.2(3) . . ?
C59 O2 C60 115.8(3) . . ?
C49 O4 K1 111.5(2) . . ?
C49 O4 C50 112.6(3) . . ?
C50 O4 K1 101.7(2) . . ?
Lu1 N1 H1 112.9 . . ?
C5 N1 Lu1 134.2(2) . . ?
C5 N1 H1 112.9 . . ?
C38 N3 Lu1 93.68(17) . . ?
C38 N3 C40 119.9(3) . . ?
C40 N3 Lu1 144.0(2) . . ?
C48 O3 K1 111.8(2) . . ?
C47 O3 K1 107.2(2) . . ?
C47 O3 C48 112.3(3) . . ?
C30 C29 Lu1 75.14(16) . . ?
C30 C29 C34 125.2(3) . . ?
C30 C29 C28 108.2(3) . . ?
C34 C29 Lu1 121.08(19) . . ?
C28 C29 Lu1 74.17(16) . . ?
C28 C29 C34 126.3(3) . . ?
C29 C30 Lu1 74.10(16) . . ?
C29 C30 C31 107.8(3) . . ?
C29 C30 C35 126.8(3) . . ?
C31 C30 Lu1 74.78(16) . . ?
C31 C30 C35 125.2(3) . . ?
C35 C30 Lu1 121.4(2) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C8 C7 C6 113.1(3) . . ?
C21 C16 C4 124.6(3) . . ?
C21 C16 C17 115.8(3) . . ?
C17 C16 C4 119.5(3) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C1 C6 C7 115.7(3) . . ?
C1 C6 H6A 108.3 . . ?
C1 C6 H6B 108.3 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C4 C3 116.1(3) . . ?
C5 C4 C16 126.0(3) . . ?
C5 C4 C3 117.7(3) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C10 121.4(3) . . ?
C29 C28 Lu1 74.88(16) . . ?
C29 C28 C33 125.8(3) . . ?
C29 C28 C32 107.8(3) . . ?
C33 C28 Lu1 117.2(2) . . ?
C32 C28 Lu1 74.94(17) . . ?
C32 C28 C33 126.4(3) . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 C10 122.2(3) . . ?
C10 C3 C4 119.6(3) . . ?
C3 C2 Lu1 94.18(18) . . ?
C1 C2 Lu1 68.14(17) . . ?
C1 C2 C3 161.1(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C22 114.9(3) . . ?
C4 C5 C22 123.4(3) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C52 O5 K1 121.0(3) . . ?
C67 O5 K1 123.4(2) . . ?
C67 O5 C52 115.6(3) . . ?
C15 C10 C3 121.1(3) . . ?
C15 C10 C11 116.5(3) . . ?
C11 C10 C3 122.4(3) . . ?
N2 C38 Lu1 58.44(15) . . ?
N2 C38 N3 114.8(3) . . ?
N2 C38 C39 122.6(3) . . ?
N3 C38 Lu1 57.53(15) . . ?
N3 C38 C39 122.5(3) . . ?
C39 C38 Lu1 167.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C27 C22 C5 122.7(3) . . ?
C27 C22 C23 117.7(3) . . ?
C23 C22 C5 119.4(3) . . ?
C51 N5 K1 109.0(2) . . ?
C51 N5 C61 111.1(3) . . ?
C51 N5 C62 110.9(3) . . ?
C61 N5 K1 107.9(2) . . ?
C62 N5 K1 107.7(2) . . ?
C62 N5 C61 110.1(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C46 N4 K1 112.1(2) . . ?
C46 N4 C56 100.5(5) . . ?
C46 N4 C54 128.5(7) . . ?
C53 N4 K1 104.1(3) . . ?
C53 N4 C46 114.0(4) . . ?
C53 N4 C56 117.7(5) . . ?
C53 N4 C54 87.1(6) . . ?
C56 N4 K1 108.6(3) . . ?
C54 N4 K1 106.4(5) . . ?
C30 C31 Lu1 74.42(16) . . ?
C30 C31 C36 125.1(3) . . ?
C32 C31 Lu1 74.03(16) . . ?
C32 C31 C30 108.0(3) . . ?
C32 C31 C36 126.5(3) . . ?
C36 C31 Lu1 123.3(2) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C28 C32 Lu1 74.09(17) . . ?
C28 C32 C37 126.3(3) . . ?
C31 C32 Lu1 75.32(17) . . ?
C31 C32 C28 108.2(3) . . ?
C31 C32 C37 125.1(3) . . ?
C37 C32 Lu1 122.0(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C43 H43 108.7 . . ?
N2 C43 C44 109.2(3) . . ?
N2 C43 C45 112.2(3) . . ?
C44 C43 H43 108.7 . . ?
C44 C43 C45 109.4(3) . . ?
C45 C43 H43 108.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C57 O1 K1 116.3(4) . . ?
C58 O1 K1 120.0(3) . . ?
C58 O1 C57 116.1(5) . . ?
C58 O1 C55 128.3(8) . . ?
C55 O1 K1 111.7(7) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C66 O7 K1 110.1(4) . . ?
C66 O7 C63 107.7(4) . . ?
C63 O7 K1 113.3(3) . . ?
C6 C1 Lu1 148.5(2) . . ?
C2 C1 Lu1 82.86(19) . . ?
C2 C1 C6 128.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.3(3) . . ?
C20 C19 H19 120.9 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
N3 C40 H40 108.2 . . ?
N3 C40 C42 112.1(3) . . ?
N3 C40 C41 109.7(3) . . ?
C42 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C41 C40 C42 110.3(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C60 H60A 109.8 . . ?
O2 C60 H60B 109.8 . . ?
O2 C60 C61 109.5(3) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C49 H49A 110.1 . . ?
O4 C49 H49B 110.1 . . ?
O4 C49 C48 107.9(4) . . ?
H49A C49 H49B 108.4 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
N5 C51 H51A 108.7 . . ?
N5 C51 H51B 108.7 . . ?
N5 C51 C50 114.0(3) . . ?
H51A C51 H51B 107.6 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
O3 C48 C49 106.8(3) . . ?
O3 C48 H48A 110.4 . . ?
O3 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C50 C51 108.5(3) . . ?
O4 C50 H50A 110.0 . . ?
O4 C50 H50B 110.0 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
N5 C61 C60 115.7(4) . . ?
N5 C61 H61A 108.4 . . ?
N5 C61 H61B 108.4 . . ?
C60 C61 H61A 108.4 . . ?
C60 C61 H61B 108.4 . . ?
H61A C61 H61B 107.4 . . ?
O2 C59 H59A 108.3 . . ?
O2 C59 H59B 108.3 . . ?
O2 C59 C58 115.8(4) . . ?
H59A C59 H59B 107.4 . . ?
C58 C59 H59A 108.3 . . ?
C58 C59 H59B 108.3 . . ?
O3 C47 H47A 109.6 . . ?
O3 C47 H47B 109.6 . . ?
O3 C47 C46 110.4(4) . . ?
H47A C47 H47B 108.1 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
N5 C62 H62C 111.4 . . ?
N5 C62 H62D 111.4 . . ?
N5 C62 H62A 107.9 . . ?
N5 C62 H62B 107.9 . . ?
N5 C62 C64 102.0(7) . . ?
N5 C62 C63 117.7(4) . . ?
H62C C62 H62D 109.2 . . ?
H62A C62 H62B 107.2 . . ?
C64 C62 H62C 111.4 . . ?
C64 C62 H62D 111.4 . . ?
C63 C62 H62A 107.9 . . ?
C63 C62 H62B 107.9 . . ?
N4 C46 C47 115.0(4) . . ?
N4 C46 H46A 108.5 . . ?
N4 C46 H46B 108.5 . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
O5 C52 H52A 108.7 . . ?
O5 C52 H52B 108.7 . . ?
O5 C52 C53 114.4(4) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
N4 C53 H53A 107.5 . . ?
N4 C53 H53B 107.5 . . ?
C52 C53 N4 119.3(4) . . ?
C52 C53 H53A 107.5 . . ?
C52 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
K1 C64 H64A 156.4 . . ?
K1 C64 H64B 90.1 . . ?
C62 C64 K1 83.5(6) . . ?
C62 C64 H64A 106.7 . . ?
C62 C64 H64B 106.7 . . ?
H64A C64 H64B 106.6 . . ?
O6 C64 K1 51.4(6) . . ?
O6 C64 C62 122.6(11) . . ?
O6 C64 H64A 106.7 . . ?
O6 C64 H64B 106.7 . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
O1 C57 C56 110.7(7) . . ?
H57A C57 H57B 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
O7 C66 H66A 110.5 . . ?
O7 C66 H66B 110.5 . . ?
O7 C66 C67 106.1(5) . . ?
H66A C66 H66B 108.7 . . ?
C67 C66 H66A 110.5 . . ?
C67 C66 H66B 110.5 . . ?
O1 C58 C59 118.3(4) . . ?
O1 C58 H58A 107.7 . . ?
O1 C58 H58B 107.7 . . ?
C59 C58 H58A 107.7 . . ?
C59 C58 H58B 107.7 . . ?
H58A C58 H58B 107.1 . . ?
O5 C67 C66 111.3(4) . . ?
O5 C67 H67A 109.4 . . ?
O5 C67 H67B 109.4 . . ?
O5 C67 H67C 109.3 . . ?
O5 C67 H67D 109.3 . . ?
O5 C67 C65 111.5(7) . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
H67C C67 H67D 108.0 . . ?
C65 C67 H67C 109.3 . . ?
C65 C67 H67D 109.3 . . ?
N4 C56 H56A 108.8 . . ?
N4 C56 H56B 108.8 . . ?
C57 C56 N4 113.7(7) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N4 C54 H54A 110.4 . . ?
N4 C54 H54B 110.4 . . ?
N4 C54 C55 106.6(11) . . ?
H54A C54 H54B 108.6 . . ?
C55 C54 H54A 110.4 . . ?
C55 C54 H54B 110.4 . . ?
O1 C55 C54 113.9(12) . . ?
O1 C55 H55A 108.8 . . ?
O1 C55 H55B 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C64 O6 K1 104.2(8) . . ?
C65 O6 K1 106.7(9) . . ?
C65 O6 C64 113.9(10) . . ?
C67 C65 H65A 109.5 . . ?
C67 C65 H65B 109.5 . . ?
O6 C65 C67 110.7(8) . . ?
O6 C65 H65A 109.5 . . ?
O6 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
O7 C63 C62 103.9(5) . . ?
O7 C63 H63A 111.0 . . ?
O7 C63 H63B 111.0 . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N2 C38 N3 -11.9(3) . . . . ?
Lu1 N2 C38 C39 165.4(3) . . . . ?
Lu1 N2 C43 C44 3.8(5) . . . . ?
Lu1 N2 C43 C45 125.3(3) . . . . ?
Lu1 N1 C5 C4 6.0(5) . . . . ?
Lu1 N1 C5 C22 -172.4(2) . . . . ?
Lu1 N3 C38 N2 12.0(3) . . . . ?
Lu1 N3 C38 C39 -165.3(3) . . . . ?
Lu1 N3 C40 C42 -124.5(4) . . . . ?
Lu1 N3 C40 C41 -1.6(5) . . . . ?
Lu1 C29 C30 C31 67.8(2) . . . . ?
Lu1 C29 C30 C35 -117.6(3) . . . . ?
Lu1 C29 C28 C33 112.9(3) . . . . ?
Lu1 C29 C28 C32 -68.3(2) . . . . ?
Lu1 C30 C31 C32 67.0(2) . . . . ?
Lu1 C30 C31 C36 -120.0(3) . . . . ?
Lu1 C28 C32 C31 -68.2(2) . . . . ?
Lu1 C28 C32 C37 118.4(3) . . . . ?
Lu1 C2 C1 C6 -179.1(3) . . . . ?
Lu1 C31 C32 C28 67.4(2) . . . . ?
Lu1 C31 C32 C37 -119.1(3) . . . . ?
K1 O2 C60 C61 37.3(4) . . . . ?
K1 O2 C59 C58 -30.3(6) . . . . ?
K1 O4 C49 C48 54.1(4) . . . . ?
K1 O4 C50 C51 -75.1(3) . . . . ?
K1 O3 C48 C49 53.1(4) . . . . ?
K1 O3 C47 C46 -67.5(4) . . . . ?
K1 O5 C52 C53 5.6(7) . . . . ?
K1 O5 C67 C66 18.4(6) . . . . ?
K1 O5 C67 C65 -11.5(8) . . . . ?
K1 N5 C51 C50 -15.8(4) . . . . ?
K1 N5 C61 C60 49.9(4) . . . . ?
K1 N5 C62 C64 -54.0(6) . . . . ?
K1 N5 C62 C63 -40.8(5) . . . . ?
K1 N4 C46 C47 -16.0(5) . . . . ?
K1 N4 C53 C52 52.4(6) . . . . ?
K1 N4 C56 C57 44.1(9) . . . . ?
K1 N4 C54 C55 -52.1(13) . . . . ?
K1 O1 C57 C56 47.6(9) . . . . ?
K1 O1 C58 C59 -25.1(7) . . . . ?
K1 O1 C55 C54 -51.4(17) . . . . ?
K1 O7 C66 C67 62.6(6) . . . . ?
K1 O7 C63 C62 -58.9(5) . . . . ?
K1 C64 O6 C65 115.9(14) . . . . ?
K1 O6 C65 C67 -59.0(14) . . . . ?
O2 C60 C61 N5 -60.1(5) . . . . ?
O2 C59 C58 O1 37.1(8) . . . . ?
O4 C49 C48 O3 -73.5(4) . . . . ?
N1 C5 C22 C27 121.1(3) . . . . ?
N1 C5 C22 C23 -55.2(4) . . . . ?
O3 C47 C46 N4 57.7(6) . . . . ?
C29 C30 C31 Lu1 -67.3(2) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C29 C30 C31 C36 172.6(3) . . . . ?
C29 C28 C32 Lu1 68.3(2) . . . . ?
C29 C28 C32 C31 0.1(3) . . . . ?
C29 C28 C32 C37 -173.3(3) . . . . ?
C30 C29 C28 Lu1 68.0(2) . . . . ?
C30 C29 C28 C33 -179.0(3) . . . . ?
C30 C29 C28 C32 -0.3(3) . . . . ?
C30 C31 C32 Lu1 -67.2(2) . . . . ?
C30 C31 C32 C28 0.2(3) . . . . ?
C30 C31 C32 C37 173.7(3) . . . . ?
C7 C6 C1 Lu1 179.1(3) . . . . ?
C7 C6 C1 C2 -2.6(5) . . . . ?
C16 C4 C3 C2 113.3(3) . . . . ?
C16 C4 C3 C10 -58.8(4) . . . . ?
C16 C4 C5 N1 -178.1(3) . . . . ?
C16 C4 C5 C22 0.2(5) . . . . ?
C16 C21 C20 C19 0.7(6) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C6 C7 C8 C9 -175.3(3) . . . . ?
C34 C29 C30 Lu1 117.8(3) . . . . ?
C34 C29 C30 C31 -174.4(3) . . . . ?
C34 C29 C30 C35 0.3(5) . . . . ?
C34 C29 C28 Lu1 -117.2(3) . . . . ?
C34 C29 C28 C33 -4.3(5) . . . . ?
C34 C29 C28 C32 174.4(3) . . . . ?
C4 C16 C21 C20 -179.7(3) . . . . ?
C4 C16 C17 C18 -179.8(3) . . . . ?
C4 C3 C2 Lu1 90.5(2) . . . . ?
C4 C3 C2 C1 70.8(10) . . . . ?
C4 C3 C10 C15 -23.1(4) . . . . ?
C4 C3 C10 C11 156.6(3) . . . . ?
C4 C5 C22 C27 -57.3(5) . . . . ?
C4 C5 C22 C23 126.4(3) . . . . ?
C15 C10 C11 C12 -0.7(5) . . . . ?
C15 C14 C13 C12 1.3(6) . . . . ?
C28 C29 C30 Lu1 -67.4(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C30 C35 175.1(3) . . . . ?
C3 C4 C5 N1 -3.6(4) . . . . ?
C3 C4 C5 C22 174.7(3) . . . . ?
C3 C2 C1 Lu1 21.3(10) . . . . ?
C3 C2 C1 C6 -157.8(8) . . . . ?
C3 C10 C11 C12 179.7(3) . . . . ?
C2 C3 C10 C15 165.1(3) . . . . ?
C2 C3 C10 C11 -15.3(4) . . . . ?
C5 C4 C3 C2 -61.7(4) . . . . ?
C5 C4 C3 C10 126.1(3) . . . . ?
C5 C22 C27 C26 -177.8(3) . . . . ?
C5 C22 C23 C24 178.3(3) . . . . ?
C8 C7 C6 C1 175.2(3) . . . . ?
O5 C52 C53 N4 -43.3(8) . . . . ?
O5 C67 C65 O6 48.6(15) . . . . ?
C10 C15 C14 C13 -1.7(5) . . . . ?
C10 C3 C2 Lu1 -97.5(3) . . . . ?
C10 C3 C2 C1 -117.3(9) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C38 N2 C43 C44 160.6(3) . . . . ?
C38 N2 C43 C45 -77.9(4) . . . . ?
C38 N3 C40 C42 79.3(4) . . . . ?
C38 N3 C40 C41 -157.8(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C22 C27 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
N5 C51 C50 O4 64.3(4) . . . . ?
N5 C62 C64 K1 40.7(4) . . . . ?
N5 C62 C64 O6 75.8(14) . . . . ?
N5 C62 C63 O7 69.3(6) . . . . ?
C33 C28 C32 Lu1 -113.0(3) . . . . ?
C33 C28 C32 C31 178.8(3) . . . . ?
C33 C28 C32 C37 5.4(5) . . . . ?
N4 C54 C55 O1 75.0(19) . . . . ?
C21 C16 C4 C3 150.3(3) . . . . ?
C21 C16 C4 C5 -35.1(5) . . . . ?
C21 C16 C17 C18 2.1(5) . . . . ?
C43 N2 C38 Lu1 -166.5(3) . . . . ?
C43 N2 C38 N3 -178.4(2) . . . . ?
C43 N2 C38 C39 -1.1(4) . . . . ?
O1 C57 C56 N4 -63.6(11) . . . . ?
C17 C16 C4 C3 -27.6(4) . . . . ?
C17 C16 C4 C5 147.0(3) . . . . ?
C17 C16 C21 C20 -1.7(5) . . . . ?
O7 C66 C67 O5 -53.4(7) . . . . ?
C27 C22 C23 C24 1.8(5) . . . . ?
C35 C30 C31 Lu1 117.9(3) . . . . ?
C35 C30 C31 C32 -175.1(3) . . . . ?
C35 C30 C31 C36 -2.1(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C23 C22 C27 C26 -1.4(5) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C20 C19 C18 C17 0.4(6) . . . . ?
C40 N3 C38 Lu1 166.2(3) . . . . ?
C40 N3 C38 N2 178.2(3) . . . . ?
C40 N3 C38 C39 0.9(4) . . . . ?
C36 C31 C32 Lu1 119.9(3) . . . . ?
C36 C31 C32 C28 -172.7(3) . . . . ?
C36 C31 C32 C37 0.8(5) . . . . ?
C60 O2 C59 C58 175.8(5) . . . . ?
C14 C15 C10 C3 -179.0(3) . . . . ?
C14 C15 C10 C11 1.4(5) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C49 O4 C50 C51 165.5(3) . . . . ?
C51 N5 C61 C60 -69.6(4) . . . . ?
C51 N5 C62 C64 65.2(7) . . . . ?
C51 N5 C62 C63 78.4(5) . . . . ?
C48 O3 C47 C46 169.3(4) . . . . ?
C50 O4 C49 C48 167.6(3) . . . . ?
C61 N5 C51 C50 103.1(4) . . . . ?
C61 N5 C62 C64 -171.5(6) . . . . ?
C61 N5 C62 C63 -158.2(4) . . . . ?
C59 O2 C60 C61 -169.4(4) . . . . ?
C47 O3 C48 C49 173.7(4) . . . . ?
C62 N5 C51 C50 -134.2(4) . . . . ?
C62 N5 C61 C60 167.1(4) . . . . ?
C62 C64 O6 K1 -46.9(15) . . . . ?
C62 C64 O6 C65 68.9(19) . . . . ?
C46 N4 C53 C52 -70.1(6) . . . . ?
C46 N4 C56 C57 161.9(7) . . . . ?
C46 N4 C54 C55 85.4(12) . . . . ?
C52 O5 C67 C66 -160.2(5) . . . . ?
C52 O5 C67 C65 169.9(8) . . . . ?
C53 N4 C46 C47 102.0(5) . . . . ?
C53 N4 C56 C57 -73.7(9) . . . . ?
C53 N4 C54 C55 -155.9(12) . . . . ?
C64 O6 C65 C67 -173.4(10) . . . . ?
C57 O1 C58 C59 -173.7(6) . . . . ?
C66 O7 C63 C62 179.1(6) . . . . ?
C58 O1 C57 C56 -162.7(7) . . . . ?
C58 O1 C55 C54 129.3(12) . . . . ?
C67 O5 C52 C53 -175.8(5) . . . . ?
C56 N4 C46 C47 -131.2(5) . . . . ?
C56 N4 C53 C52 172.6(5) . . . . ?
C54 N4 C46 C47 -151.5(7) . . . . ?
C54 N4 C53 C52 158.6(8) . . . . ?
C55 O1 C58 C59 154.2(10) . . . . ?
C63 O7 C66 C67 -173.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.379
_oxdiff_exptl_absorpt_empirical_full_min 0.460
