# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_lu3n@c80-100k
_database_code_depnum_ccdc_archive 'CCDC 1947140'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_lu3n@c80-100k       
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_lu3n@c80-100k       
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_lu3n@c80-100k       
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Lu3N@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Lu3N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Lu3 N5 Ni'
_chemical_formula_weight         2247.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.700(3)
_cell_length_b                   15.380(3)
_cell_length_c                   17.730(4)
_cell_angle_alpha                81.04(3)
_cell_angle_beta                 74.47(3)
_cell_angle_gamma                86.42(3)
_cell_volume                     3814.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33548
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33548
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         29.475
_diffrn_reflns_theta_full        29.475
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             9532
_reflns_number_gt                7538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1397P)²+5.0788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00021(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9532
_refine_ls_number_parameters     1263
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Lu1A Lu 0.44551(6) 0.84929(6) 0.83244(6) 0.0193(3) Uani 0.853(2) 1 d . U P A 1
Lu2A Lu 0.56644(7) 0.77102(4) 0.65093(4) 0.0208(3) Uani 0.853(2) 1 d . U P A 1
Lu3A Lu 0.67626(4) 0.75375(5) 0.80524(4) 0.0209(3) Uani 0.853(2) 1 d . U P A 1
N1 N 0.5597(5) 0.7921(5) 0.7649(5) 0.0027(16) Uani 1 1 d . U . A 1
Lu1B Lu 0.4516(5) 0.8747(5) 0.8001(5) 0.0476(18) Uani 0.147(2) 1 d . U P A 2
Lu2B Lu 0.6131(5) 0.7871(5) 0.6450(3) 0.0504(15) Uani 0.147(2) 1 d . U P A 2
Lu3B Lu 0.6252(3) 0.7098(3) 0.8331(3) 0.0324(13) Uani 0.147(2) 1 d . U P A 2
C1A C 0.7951(10) 0.6575(8) 0.6569(9) 0.0326(10) Uani 1 1 d . U . A 1
C2A C 0.8067(9) 0.7433(8) 0.6071(8) 0.0317(10) Uani 1 1 d . U . A 1
C3A C 0.8408(9) 0.8009(8) 0.6508(8) 0.0305(10) Uani 1 1 d . U . A 1
C4A C 0.8511(9) 0.7508(8) 0.7244(8) 0.0315(10) Uani 1 1 d . U . A 1
C5A C 0.8191(10) 0.6644(8) 0.7302(9) 0.0325(10) Uani 1 1 d . U . A 1
C6A C 0.7708(10) 0.6122(8) 0.8050(9) 0.0325(10) Uani 1 1 d . U . A 1
C7A C 0.7603(9) 0.6520(8) 0.8751(8) 0.0303(10) Uani 1 1 d . U . A 1
C8A C 0.7887(9) 0.7431(8) 0.8717(8) 0.0292(10) Uani 1 1 d . U . A 1
C9A C 0.8321(9) 0.7938(8) 0.7958(8) 0.0293(10) Uani 1 1 d . U . A 1
C10A C 0.8051(9) 0.8852(8) 0.7848(8) 0.0268(10) Uani 1 1 d . U . A 1
C11A C 0.7375(9) 0.9277(7) 0.8437(8) 0.0250(10) Uani 1 1 d . U . A 1
C12A C 0.6889(9) 0.8763(7) 0.9147(8) 0.0247(10) Uani 1 1 d . U . A 1
C13A C 0.7172(9) 0.7832(8) 0.9272(8) 0.0269(10) Uani 1 1 d . U . A 1
C14A C 0.6424(9) 0.7207(8) 0.9669(8) 0.0268(10) Uani 1 1 d . U . A 1
C15A C 0.5474(9) 0.7491(7) 0.9965(8) 0.0254(10) Uani 1 1 d . U . A 1
C16A C 0.5220(9) 0.8377(8) 0.9917(8) 0.0252(10) Uani 1 1 d . U . A 1
C17A C 0.5937(9) 0.9008(7) 0.9490(8) 0.0250(10) Uani 1 1 d . U . A 1
C18A C 0.5501(9) 0.9738(7) 0.9103(7) 0.0257(10) Uani 1 1 d . U . A 1
C19A C 0.4494(9) 0.9582(8) 0.9289(8) 0.0277(10) Uani 1 1 d . U . A 1
C20A C 0.4332(9) 0.8720(8) 0.9787(8) 0.0275(10) Uani 1 1 d . U . A 1
C21A C 0.3633(9) 0.8144(8) 0.9756(8) 0.0293(10) Uani 1 1 d . U . A 1
C22A C 0.3003(9) 0.8476(8) 0.9260(8) 0.0312(10) Uani 1 1 d . U . A 1
C23A C 0.3146(9) 0.9373(8) 0.8746(8) 0.0311(10) Uani 1 1 d . U . A 1
C24A C 0.3909(9) 0.9905(8) 0.8766(8) 0.0298(10) Uani 1 1 d . U . A 1
C25A C 0.4452(9) 1.0367(8) 0.8013(8) 0.0288(10) Uani 1 1 d . U . A 1
C26A C 0.4235(9) 1.0305(8) 0.7278(8) 0.0283(10) Uani 1 1 d . U . A 1
C27A C 0.3545(9) 0.9719(8) 0.7253(8) 0.0292(10) Uani 1 1 d . U . A 1
C28A C 0.2999(9) 0.9262(8) 0.8002(8) 0.0306(10) Uani 1 1 d . U . A 1
C29A C 0.2737(9) 0.8352(8) 0.8027(8) 0.0302(10) Uani 1 1 d . U . A 1
C30A C 0.2968(9) 0.7921(8) 0.7333(8) 0.0291(10) Uani 1 1 d . U . A 1
C31A C 0.3438(9) 0.8437(8) 0.6588(8) 0.0280(10) Uani 1 1 d . U . A 1
C32A C 0.3710(9) 0.9266(8) 0.6555(8) 0.0278(10) Uani 1 1 d . U . A 1
C33A C 0.4574(9) 0.9433(8) 0.5915(8) 0.0269(10) Uani 1 1 d . U . A 1
C34A C 0.4808(9) 0.8656(8) 0.5551(8) 0.0265(10) Uani 1 1 d . U . A 1
C35A C 0.4093(9) 0.8003(8) 0.5965(8) 0.0267(10) Uani 1 1 d . U . A 1
C36A C 0.4335(9) 0.7085(8) 0.6064(8) 0.0272(10) Uani 1 1 d . U . A 1
C37A C 0.5249(9) 0.6798(8) 0.5707(8) 0.0277(10) Uani 1 1 d . U . A 1
C38A C 0.6011(9) 0.7440(8) 0.5221(8) 0.0278(10) Uani 1 1 d . U . A 1
C39A C 0.5783(9) 0.8396(7) 0.5191(8) 0.0264(10) Uani 1 1 d . U . A 1
C40A C 0.6456(9) 0.8972(8) 0.5267(8) 0.0263(10) Uani 1 1 d . U . A 1
C41A C 0.7376(9) 0.8638(8) 0.5410(8) 0.0277(10) Uani 1 1 d . U . A 1
C42A C 0.7553(9) 0.7703(8) 0.5514(8) 0.0303(10) Uani 1 1 d . U . A 1
C43A C 0.6871(9) 0.7134(8) 0.5429(8) 0.0297(10) Uani 1 1 d . U . A 1
C44A C 0.6664(10) 0.6305(8) 0.5979(8) 0.0303(10) Uani 1 1 d . U . A 1
C45A C 0.7220(10) 0.6016(8) 0.6532(8) 0.0324(10) Uani 1 1 d . U . A 1
C46A C 0.6752(10) 0.5507(8) 0.7279(8) 0.0324(10) Uani 1 1 d . U . A 1
C47A C 0.5786(10) 0.5313(8) 0.7425(8) 0.0313(10) Uani 1 1 d . U . A 1
C48A C 0.5212(9) 0.5645(8) 0.6898(8) 0.0295(10) Uani 1 1 d . U . A 1
C49A C 0.5710(9) 0.6109(8) 0.6130(8) 0.0291(10) Uani 1 1 d . U . A 1
C50A C 0.3823(9) 0.6573(8) 0.6832(8) 0.0280(10) Uani 1 1 d . U . A 1
C51A C 0.4236(9) 0.5898(8) 0.7234(8) 0.0288(10) Uani 1 1 d . U . A 1
C52A C 0.3867(9) 0.5843(8) 0.8047(8) 0.0291(10) Uani 1 1 d . U . A 1
C53A C 0.3200(9) 0.6503(8) 0.8159(8) 0.0288(10) Uani 1 1 d . U . A 1
C54A C 0.3155(9) 0.7001(8) 0.7419(8) 0.0287(10) Uani 1 1 d . U . A 1
C55A C 0.2765(9) 0.7895(8) 0.8780(8) 0.0305(10) Uani 1 1 d . U . A 1
C56A C 0.3038(9) 0.6956(8) 0.8854(8) 0.0293(10) Uani 1 1 d . U . A 1
C57A C 0.3583(9) 0.6618(8) 0.9416(8) 0.0283(10) Uani 1 1 d . U . A 1
C58A C 0.3863(9) 0.7224(8) 0.9838(8) 0.0280(10) Uani 1 1 d . U . A 1
C59A C 0.4753(9) 0.6902(7) 0.9960(8) 0.0258(10) Uani 1 1 d . U . A 1
C60A C 0.5015(9) 0.6102(7) 0.9611(8) 0.0268(10) Uani 1 1 d . U . A 1
C61A C 0.4268(9) 0.5946(7) 0.9273(8) 0.0280(10) Uani 1 1 d . U . A 1
C62A C 0.4462(9) 0.5543(8) 0.8584(8) 0.0293(10) Uani 1 1 d . U . A 1
C63A C 0.5399(10) 0.5265(8) 0.8250(8) 0.0307(10) Uani 1 1 d . U . A 1
C64A C 0.6142(10) 0.5417(8) 0.8615(8) 0.0307(10) Uani 1 1 d . U . A 1
C65A C 0.5973(9) 0.5856(8) 0.9269(8) 0.0289(10) Uani 1 1 d . U . A 1
C66A C 0.6711(9) 0.6406(8) 0.9334(8) 0.0285(10) Uani 1 1 d . U . A 1
C67A C 0.6997(10) 0.5564(8) 0.7995(9) 0.0322(10) Uani 1 1 d . U . A 1
C68A C 0.6946(9) 0.9978(7) 0.8044(8) 0.0252(10) Uani 1 1 d . U . A 1
C69A C 0.7322(9) 1.0027(7) 0.7226(8) 0.0259(10) Uani 1 1 d . U . A 1
C70A C 0.8028(9) 0.9325(8) 0.7082(8) 0.0269(10) Uani 1 1 d . U . A 1
C71A C 0.8162(9) 0.8913(8) 0.6410(8) 0.0286(10) Uani 1 1 d . U . A 1
C72A C 0.7649(9) 0.9232(8) 0.5838(8) 0.0268(10) Uani 1 1 d . U . A 1
C73A C 0.6957(9) 0.9909(7) 0.5986(8) 0.0258(10) Uani 1 1 d . U . A 1
C74A C 0.6756(9) 1.0289(7) 0.6690(8) 0.0257(10) Uani 1 1 d . U . A 1
C75A C 0.5835(9) 1.0577(7) 0.7016(8) 0.0270(10) Uani 1 1 d . U . A 1
C76A C 0.5065(9) 1.0436(7) 0.6654(8) 0.0275(10) Uani 1 1 d . U . A 1
C77A C 0.5256(9) 0.9994(7) 0.5992(8) 0.0266(10) Uani 1 1 d . U . A 1
C78A C 0.6210(9) 0.9746(7) 0.5631(8) 0.0259(10) Uani 1 1 d . U . A 1
C79A C 0.5437(9) 1.0539(7) 0.7832(8) 0.0272(10) Uani 1 1 d . U . A 1
C80A C 0.6009(9) 1.0215(7) 0.8363(8) 0.0258(10) Uani 1 1 d . U . A 1
Ni1P Ni 0.92677(8) 0.54028(7) 0.58031(7) 0.0039(3) Uani 1 1 d . U . B 1
N1P N 0.8456(6) 0.4362(5) 0.6124(5) 0.0115(7) Uani 1 1 d . U . B 1
N2P N 0.8849(6) 0.5700(5) 0.4824(5) 0.0104(7) Uani 1 1 d . U . B 1
N3P N 1.0051(6) 0.6460(5) 0.5500(5) 0.0107(7) Uani 1 1 d . U . B 1
N4P N 0.9635(6) 0.5147(5) 0.6795(5) 0.0130(7) Uani 1 1 d . U . B 1
C1P C 0.8305(7) 0.3800(6) 0.6805(7) 0.0124(7) Uani 1 1 d . U . B 1
C2P C 0.7644(7) 0.3115(6) 0.6825(7) 0.0134(7) Uani 1 1 d . U . B 1
C3P C 0.7400(7) 0.3288(6) 0.6124(7) 0.0128(7) Uani 1 1 d . U . B 1
C4P C 0.7893(7) 0.4086(6) 0.5685(7) 0.0116(7) Uani 1 1 d . U . B 1
C5P C 0.7795(7) 0.4486(6) 0.4982(6) 0.0110(7) Uani 1 1 d . U . B 1
H5P H 0.739852 0.421668 0.474508 0.013 Uiso 1 1 calc R U . B 1
C6P C 0.8217(7) 0.5246(6) 0.4579(7) 0.0110(7) Uani 1 1 d . U . B 1
C7P C 0.8070(7) 0.5691(6) 0.3838(6) 0.0113(7) Uani 1 1 d . U . B 1
C8P C 0.8622(7) 0.6421(6) 0.3634(6) 0.0115(7) Uani 1 1 d . U . B 1
C9P C 0.9098(7) 0.6412(6) 0.4245(6) 0.0110(7) Uani 1 1 d . U . B 1
C10P C 0.9715(7) 0.7048(6) 0.4245(6) 0.0110(7) Uani 1 1 d . U . B 1
H10P H 0.985891 0.750152 0.380337 0.013 Uiso 1 1 calc R U . B 1
C11P C 1.0136(7) 0.7064(6) 0.4849(6) 0.0110(7) Uani 1 1 d . U . B 1
C12P C 1.0733(7) 0.7785(6) 0.4850(6) 0.0116(7) Uani 1 1 d . U . B 1
C13P C 1.1010(7) 0.7595(6) 0.5536(6) 0.0116(7) Uani 1 1 d . U . B 1
C14P C 1.0591(7) 0.6751(6) 0.5941(6) 0.0111(7) Uani 1 1 d . U . B 1
C15P C 1.0679(7) 0.6350(6) 0.6651(6) 0.0118(7) Uani 1 1 d . U . B 1
H15P H 1.108548 0.661236 0.688332 0.014 Uiso 1 1 calc R U . B 1
C16P C 1.0243(7) 0.5609(6) 0.7061(7) 0.0132(7) Uani 1 1 d . U . B 1
C17P C 1.0302(7) 0.5220(7) 0.7841(7) 0.0148(7) Uani 1 1 d . U . B 1
C18P C 0.9733(7) 0.4525(7) 0.8074(7) 0.0155(7) Uani 1 1 d . U . B 1
C19P C 0.9335(7) 0.4470(6) 0.7408(7) 0.0140(7) Uani 1 1 d . U . B 1
C20P C 0.8708(7) 0.3839(6) 0.7419(7) 0.0130(7) Uani 1 1 d . U . B 1
H20P H 0.854351 0.340488 0.787350 0.016 Uiso 1 1 calc R U . B 1
C21P C 0.7279(7) 0.2419(6) 0.7496(7) 0.0147(9) Uani 1 1 d . U . B 1
H21A H 0.779550 0.221168 0.774596 0.018 Uiso 1 1 calc R U . B 1
H21B H 0.709285 0.191506 0.728908 0.018 Uiso 1 1 calc R U . B 1
C22P C 0.6434(8) 0.2709(7) 0.8129(7) 0.0180(14) Uani 1 1 d . U . B 1
H22A H 0.623453 0.221413 0.855186 0.027 Uiso 1 1 calc R U . B 1
H22B H 0.661578 0.319788 0.834894 0.027 Uiso 1 1 calc R U . B 1
H22C H 0.591204 0.290081 0.789135 0.027 Uiso 1 1 calc R U . B 1
C23P C 0.6751(7) 0.2803(6) 0.5841(7) 0.0138(9) Uani 1 1 d . U . B 1
H23A H 0.677168 0.217319 0.606411 0.017 Uiso 1 1 calc R U . B 1
H23B H 0.697132 0.284738 0.525737 0.017 Uiso 1 1 calc R U . B 1
C24P C 0.5724(7) 0.3150(7) 0.6069(7) 0.0171(13) Uani 1 1 d . U . B 1
H24A H 0.532695 0.280505 0.586620 0.026 Uiso 1 1 calc R U . B 1
H24B H 0.549545 0.309534 0.664588 0.026 Uiso 1 1 calc R U . B 1
H24C H 0.569519 0.376988 0.583872 0.026 Uiso 1 1 calc R U . B 1
C25P C 0.7390(7) 0.5411(6) 0.3428(7) 0.0118(9) Uani 1 1 d . U . B 1
H25A H 0.740917 0.476116 0.346925 0.014 Uiso 1 1 calc R U . B 1
H25B H 0.758396 0.565729 0.285957 0.014 Uiso 1 1 calc R U . B 1
C26P C 0.6375(7) 0.5727(6) 0.3792(7) 0.0149(13) Uani 1 1 d . U . B 1
H26A H 0.594884 0.553474 0.351224 0.022 Uiso 1 1 calc R U . B 1
H26B H 0.617792 0.547523 0.435205 0.022 Uiso 1 1 calc R U . B 1
H26C H 0.635257 0.637059 0.374290 0.022 Uiso 1 1 calc R U . B 1
C27P C 0.8677(7) 0.7138(6) 0.2940(6) 0.0125(9) Uani 1 1 d . U . B 1
H27A H 0.847841 0.690212 0.252179 0.015 Uiso 1 1 calc R U . B 1
H27B H 0.933973 0.732358 0.272126 0.015 Uiso 1 1 calc R U . B 1
C28P C 0.8047(7) 0.7944(6) 0.3172(7) 0.0156(13) Uani 1 1 d . U . B 1
H28A H 0.810429 0.839295 0.270502 0.023 Uiso 1 1 calc R U . B 1
H28B H 0.738814 0.776601 0.337932 0.023 Uiso 1 1 calc R U . B 1
H28C H 0.824929 0.818739 0.357875 0.023 Uiso 1 1 calc R U . B 1
C29P C 1.0956(7) 0.8568(6) 0.4226(7) 0.0123(9) Uani 1 1 d . U . B 1
H29A H 1.117427 0.837012 0.370020 0.015 Uiso 1 1 calc R U . B 1
H29B H 1.147594 0.889187 0.430659 0.015 Uiso 1 1 calc R U . B 1
C30P C 1.0075(7) 0.9200(6) 0.4244(7) 0.0138(13) Uani 1 1 d . U . B 1
H30A H 1.024520 0.970662 0.382812 0.021 Uiso 1 1 calc R U . B 1
H30B H 0.956350 0.888365 0.415495 0.021 Uiso 1 1 calc R U . B 1
H30C H 0.986494 0.940500 0.476088 0.021 Uiso 1 1 calc R U . B 1
C31P C 1.1605(7) 0.8113(6) 0.5855(6) 0.0121(9) Uani 1 1 d . U . B 1
H31A H 1.198348 0.852697 0.541529 0.015 Uiso 1 1 calc R U . B 1
H31B H 1.204901 0.770643 0.607563 0.015 Uiso 1 1 calc R U . B 1
C32P C 1.1028(7) 0.8636(7) 0.6501(7) 0.0157(13) Uani 1 1 d . U . B 1
H32A H 1.145671 0.896258 0.668679 0.024 Uiso 1 1 calc R U . B 1
H32B H 1.059685 0.905075 0.628313 0.024 Uiso 1 1 calc R U . B 1
H32C H 1.066242 0.822966 0.694391 0.024 Uiso 1 1 calc R U . B 1
C33P C 1.0863(7) 0.5597(7) 0.8316(7) 0.0158(9) Uani 1 1 d . U . B 1
H33A H 1.095626 0.513778 0.874780 0.019 Uiso 1 1 calc R U . B 1
H33B H 1.149353 0.576508 0.796809 0.019 Uiso 1 1 calc R U . B 1
C34P C 1.0377(8) 0.6397(7) 0.8669(7) 0.0193(13) Uani 1 1 d . U . B 1
H34A H 1.076413 0.661545 0.896855 0.029 Uiso 1 1 calc R U . B 1
H34B H 1.029494 0.685909 0.824351 0.029 Uiso 1 1 calc R U . B 1
H34C H 0.975763 0.623175 0.902327 0.029 Uiso 1 1 calc R U . B 1
C35P C 0.9495(7) 0.3919(7) 0.8842(7) 0.0178(9) Uani 1 1 d . U . B 1
H35A H 1.002010 0.390889 0.909605 0.021 Uiso 1 1 calc R U . B 1
H35B H 0.943116 0.331541 0.873769 0.021 Uiso 1 1 calc R U . B 1
C36P C 0.8580(8) 0.4194(8) 0.9412(8) 0.0248(14) Uani 1 1 d . U . B 1
H36A H 0.845574 0.377828 0.990470 0.037 Uiso 1 1 calc R U . B 1
H36B H 0.864411 0.478672 0.952734 0.037 Uiso 1 1 calc R U . B 1
H36C H 0.805507 0.419315 0.916893 0.037 Uiso 1 1 calc R U . B 1
C1S C 0.7286(9) 0.6202(8) 1.1155(8) 0.027(3) Uani 1 1 d . . . C 1
H1S H 0.727844 0.559917 1.109614 0.032 Uiso 1 1 calc R U . C 1
C2S C 0.6523(9) 0.6579(9) 1.1635(9) 0.035(3) Uani 1 1 d . . . C 1
H2S H 0.598650 0.623478 1.190578 0.042 Uiso 1 1 calc R U . C 1
C3S C 0.6527(10) 0.7455(8) 1.1727(9) 0.034(3) Uani 1 1 d . . . C 1
H3S H 0.598976 0.772275 1.204439 0.040 Uiso 1 1 calc R U . C 1
C4S C 0.7342(11) 0.7942(8) 1.1342(11) 0.042(4) Uani 1 1 d . . . C 1
H4S H 0.736836 0.853768 1.141462 0.051 Uiso 1 1 calc R U . C 1
C5S C 0.8101(9) 0.7556(9) 1.0858(9) 0.036(4) Uani 1 1 d . . . C 1
H5S H 0.864955 0.788740 1.059508 0.044 Uiso 1 1 calc R U . C 1
C6S C 0.8066(9) 0.6699(9) 1.0758(9) 0.031(3) Uani 1 1 d . . . C 1
H6S H 0.858333 0.644085 1.041074 0.038 Uiso 1 1 calc R U . C 1
C7S C 1.0220(13) 0.9497(13) 0.8468(12) 0.063(5) Uani 1 1 d . . . D 1
H7S H 1.065486 0.903627 0.830571 0.076 Uiso 1 1 calc R U . D 1
C8S C 1.0079(11) 1.0215(11) 0.7968(11) 0.053(4) Uani 1 1 d . . . D 1
H8S H 1.049455 1.029427 0.745097 0.064 Uiso 1 1 calc R U . D 1
C9S C 0.9406(13) 1.0817(12) 0.8144(13) 0.065(5) Uani 1 1 d . . . D 1
H9S H 0.931641 1.127077 0.773932 0.078 Uiso 1 1 calc R U . D 1
C10S C 0.8822(13) 1.0801(15) 0.8912(14) 0.074(6) Uani 1 1 d . . . D 1
H10S H 0.837018 1.125364 0.906448 0.089 Uiso 1 1 calc R U . D 1
C11S C 0.8968(15) 1.004(2) 0.9449(15) 0.106(10) Uani 1 1 d . . . D 1
H11S H 0.853573 0.993539 0.995766 0.128 Uiso 1 1 calc R U . D 1
C12S C 0.9655(17) 0.9487(18) 0.9273(18) 0.113(11) Uani 1 1 d . . . D 1
H12S H 0.979551 0.906362 0.968000 0.136 Uiso 1 1 calc R U . D 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
Lu1A N1 2.022(8) . ?
Lu1A C23A 2.305(14) . ?
Lu1A C22A 2.326(14) . ?
Lu1A C24A 2.439(12) . ?
Lu1A C21A 2.490(13) . ?
Lu1A C28A 2.538(14) . ?
Lu1A C55A 2.579(12) . ?
Lu1A C19A 2.587(12) . ?
Lu1A C20A 2.627(13) . ?
Lu1A C29A 2.742(12) . ?
Lu1A C25A 2.849(12) . ?
Lu1A C27A 2.981(13) . ?
Lu2A N1 2.072(8) . ?
Lu2A C38A 2.301(13) . ?
Lu2A C37A 2.357(11) . ?
Lu2A C39A 2.376(13) . ?
Lu2A C43A 2.473(14) . ?
Lu2A C36A 2.581(11) . ?
Lu2A C34A 2.596(13) . ?
Lu2A C49A 2.645(11) . ?
Lu2A C44A 2.686(13) . ?
Lu2A C35A 2.720(12) . ?
Lu2A C40A 2.747(12) . ?
Lu2A C42A 2.863(14) . ?
Lu3A N1 2.048(8) . ?
Lu3A C8A 2.258(12) . ?
Lu3A C7A 2.341(13) . ?
Lu3A C9A 2.366(12) . ?
Lu3A C13A 2.506(12) . ?
Lu3A C6A 2.508(13) . ?
Lu3A C4A 2.587(14) . ?
Lu3A C5A 2.604(14) . ?
Lu3A C66A 2.624(13) . ?
Lu3A C14A 2.745(13) . ?
Lu3A C10A 2.772(10) . ?
Lu3A C12A 2.955(11) . ?
Lu1B Lu2B 3.503(9) . ?
Lu1B Lu3B 3.580(9) . ?
Lu2B Lu3B 3.409(7) . ?
C1A C45A 1.438(18) . ?
C1A C5A 1.456(19) . ?
C1A C2A 1.460(18) . ?
C2A C42A 1.396(19) . ?
C2A C3A 1.454(18) . ?
C3A C71A 1.410(18) . ?
C3A C4A 1.449(19) . ?
C4A C5A 1.417(17) . ?
C4A C9A 1.471(19) . ?
C5A C6A 1.464(19) . ?
C6A C67A 1.425(18) . ?
C6A C7A 1.437(19) . ?
C7A C66A 1.437(19) . ?
C7A C8A 1.474(17) . ?
C8A C13A 1.418(19) . ?
C8A C9A 1.450(18) . ?
C9A C10A 1.434(18) . ?
C10A C11A 1.444(19) . ?
C10A C70A 1.444(18) . ?
C11A C68A 1.401(17) . ?
C11A C12A 1.414(17) . ?
C12A C17A 1.421(18) . ?
C12A C13A 1.466(17) . ?
C13A C14A 1.461(17) . ?
C14A C15A 1.422(18) . ?
C14A C66A 1.440(18) . ?
C15A C16A 1.385(17) . ?
C15A C59A 1.439(15) . ?
C16A C20A 1.440(18) . ?
C16A C17A 1.449(16) . ?
C17A C18A 1.430(17) . ?
C18A C80A 1.436(17) . ?
C18A C19A 1.455(17) . ?
C19A C24A 1.441(19) . ?
C19A C20A 1.469(17) . ?
C20A C21A 1.415(16) . ?
C21A C58A 1.429(18) . ?
C21A C22A 1.459(19) . ?
C22A C55A 1.442(18) . ?
C22A C23A 1.523(17) . ?
C23A C28A 1.430(19) . ?
C23A C24A 1.440(17) . ?
C24A C25A 1.459(18) . ?
C25A C79A 1.428(18) . ?
C25A C26A 1.441(18) . ?
C26A C27A 1.411(16) . ?
C26A C76A 1.412(18) . ?
C27A C28A 1.453(18) . ?
C27A C32A 1.471(18) . ?
C28A C29A 1.466(17) . ?
C29A C55A 1.42(2) . ?
C29A C30A 1.439(19) . ?
C30A C54A 1.417(18) . ?
C30A C31A 1.452(18) . ?
C31A C32A 1.348(17) . ?
C31A C35A 1.474(19) . ?
C32A C33A 1.464(19) . ?
C33A C77A 1.410(16) . ?
C33A C34A 1.426(18) . ?
C34A C39A 1.463(18) . ?
C34A C35A 1.463(17) . ?
C35A C36A 1.429(18) . ?
C36A C37A 1.400(19) . ?
C36A C50A 1.493(17) . ?
C37A C49A 1.442(18) . ?
C37A C38A 1.525(16) . ?
C38A C43A 1.441(19) . ?
C38A C39A 1.484(17) . ?
C39A C40A 1.414(15) . ?
C40A C78A 1.424(18) . ?
C40A C41A 1.488(18) . ?
C41A C72A 1.414(17) . ?
C41A C42A 1.438(18) . ?
C42A C43A 1.424(17) . ?
C43A C44A 1.474(18) . ?
C44A C49A 1.399(19) . ?
C44A C45A 1.440(19) . ?
C45A C46A 1.448(19) . ?
C46A C47A 1.416(19) . ?
C46A C67A 1.425(19) . ?
C47A C63A 1.41(2) . ?
C47A C48A 1.435(19) . ?
C48A C51A 1.453(19) . ?
C48A C49A 1.459(18) . ?
C50A C51A 1.369(18) . ?
C50A C54A 1.437(19) . ?
C51A C52A 1.39(2) . ?
C52A C53A 1.366(19) . ?
C52A C62A 1.464(18) . ?
C53A C54A 1.430(19) . ?
C53A C56A 1.465(18) . ?
C55A C56A 1.470(18) . ?
C56A C57A 1.457(18) . ?
C57A C61A 1.401(19) . ?
C57A C58A 1.424(17) . ?
C58A C59A 1.429(18) . ?
C59A C60A 1.448(17) . ?
C60A C65A 1.429(18) . ?
C60A C61A 1.433(18) . ?
C61A C62A 1.409(18) . ?
C62A C63A 1.414(19) . ?
C63A C64A 1.459(18) . ?
C64A C65A 1.388(19) . ?
C64A C67A 1.434(19) . ?
C65A C66A 1.456(17) . ?
C68A C69A 1.399(19) . ?
C68A C80A 1.391(18) . ?
C69A C74A 1.421(17) . ?
C69A C70A 1.453(19) . ?
C70A C71A 1.398(18) . ?
C71A C72A 1.430(18) . ?
C72A C73A 1.412(19) . ?
C73A C74A 1.412(18) . ?
C73A C78A 1.456(16) . ?
C74A C75A 1.396(18) . ?
C75A C79A 1.401(19) . ?
C75A C76A 1.485(17) . ?
C76A C77A 1.402(18) . ?
C77A C78A 1.431(18) . ?
C79A C80A 1.438(18) . ?
Ni1P N4P 1.950(9) . ?
Ni1P N3P 1.972(7) . ?
Ni1P N1P 1.974(7) . ?
Ni1P N2P 1.973(9) . ?
N1P C1P 1.346(14) . ?
N1P C4P 1.402(13) . ?
N2P C9P 1.373(13) . ?
N2P C6P 1.388(12) . ?
N3P C11P 1.347(14) . ?
N3P C14P 1.387(13) . ?
N4P C19P 1.382(14) . ?
N4P C16P 1.394(12) . ?
C1P C20P 1.383(15) . ?
C1P C2P 1.467(12) . ?
C2P C3P 1.368(16) . ?
C2P C21P 1.476(14) . ?
C3P C4P 1.465(13) . ?
C3P C23P 1.477(13) . ?
C4P C5P 1.342(16) . ?
C5P C6P 1.362(14) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.447(16) . ?
C7P C8P 1.371(13) . ?
C7P C25P 1.501(13) . ?
C8P C9P 1.438(14) . ?
C8P C27P 1.507(15) . ?
C9P C10P 1.375(13) . ?
C10P C11P 1.378(15) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.455(12) . ?
C12P C13P 1.368(15) . ?
C12P C29P 1.491(14) . ?
C13P C14P 1.468(13) . ?
C13P C31P 1.486(13) . ?
C14P C15P 1.349(16) . ?
C15P C16P 1.349(14) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.441(16) . ?
C17P C18P 1.343(14) . ?
C17P C33P 1.520(14) . ?
C18P C19P 1.467(15) . ?
C18P C35P 1.495(15) . ?
C19P C20P 1.374(13) . ?
C20P H20P 0.9500 . ?
C21P C22P 1.530(15) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.538(15) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.539(14) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.541(15) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.567(16) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.537(15) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.518(15) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.530(16) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C2S 1.371(19) . ?
C1S C6S 1.379(18) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.384(18) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.41(2) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.38(2) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.364(19) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.35(3) . ?
C7S C12S 1.44(4) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.32(2) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.40(3) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.44(3) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.28(3) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 Lu1A C23A 163.5(4) . . ?
N1 Lu1A C22A 153.9(4) . . ?
C23A Lu1A C22A 38.4(4) . . ?
N1 Lu1A C24A 140.9(4) . . ?
C23A Lu1A C24A 35.2(4) . . ?
C22A Lu1A C24A 64.7(4) . . ?
N1 Lu1A C21A 131.0(4) . . ?
C23A Lu1A C21A 65.5(5) . . ?
C22A Lu1A C21A 35.1(4) . . ?
C24A Lu1A C21A 74.3(4) . . ?
N1 Lu1A C28A 131.8(4) . . ?
C23A Lu1A C28A 33.9(5) . . ?
C22A Lu1A C28A 58.1(5) . . ?
C24A Lu1A C28A 59.8(4) . . ?
C21A Lu1A C28A 92.5(4) . . ?
N1 Lu1A C55A 126.0(4) . . ?
C23A Lu1A C55A 57.5(4) . . ?
C22A Lu1A C55A 33.7(4) . . ?
C24A Lu1A C55A 91.8(4) . . ?
C21A Lu1A C55A 58.9(4) . . ?
C28A Lu1A C55A 53.9(4) . . ?
N1 Lu1A C19A 125.7(4) . . ?
C23A Lu1A C19A 60.6(4) . . ?
C22A Lu1A C19A 71.4(4) . . ?
C24A Lu1A C19A 33.2(4) . . ?
C21A Lu1A C19A 59.7(4) . . ?
C28A Lu1A C19A 91.4(4) . . ?
C55A Lu1A C19A 105.0(4) . . ?
N1 Lu1A C20A 122.6(4) . . ?
C23A Lu1A C20A 71.5(4) . . ?
C22A Lu1A C20A 59.0(4) . . ?
C24A Lu1A C20A 59.9(4) . . ?
C21A Lu1A C20A 32.0(4) . . ?
C28A Lu1A C20A 105.3(4) . . ?
C55A Lu1A C20A 89.2(4) . . ?
C19A Lu1A C20A 32.7(4) . . ?
N1 Lu1A C29A 118.1(4) . . ?
C23A Lu1A C29A 55.1(4) . . ?
C22A Lu1A C29A 54.7(5) . . ?
C24A Lu1A C29A 88.3(4) . . ?
C21A Lu1A C29A 87.1(4) . . ?
C28A Lu1A C29A 31.9(4) . . ?
C55A Lu1A C29A 30.7(4) . . ?
C19A Lu1A C29A 115.3(4) . . ?
C20A Lu1A C29A 113.6(4) . . ?
N1 Lu1A C25A 113.4(3) . . ?
C23A Lu1A C25A 56.2(4) . . ?
C22A Lu1A C25A 92.6(4) . . ?
C24A Lu1A C25A 30.8(4) . . ?
C21A Lu1A C25A 104.7(4) . . ?
C28A Lu1A C25A 62.8(4) . . ?
C55A Lu1A C25A 111.8(4) . . ?
C19A Lu1A C25A 52.3(4) . . ?
C20A Lu1A C25A 84.6(4) . . ?
C29A Lu1A C25A 94.6(4) . . ?
N1 Lu1A C27A 108.1(4) . . ?
C23A Lu1A C27A 55.5(4) . . ?
C22A Lu1A C27A 86.8(4) . . ?
C24A Lu1A C27A 64.6(4) . . ?
C21A Lu1A C27A 119.9(4) . . ?
C28A Lu1A C27A 29.1(4) . . ?
C55A Lu1A C27A 80.1(4) . . ?
C19A Lu1A C27A 96.9(4) . . ?
C20A Lu1A C27A 122.9(4) . . ?
C29A Lu1A C27A 51.6(3) . . ?
C25A Lu1A C27A 50.2(3) . . ?
N1 Lu2A C38A 170.3(4) . . ?
N1 Lu2A C37A 146.6(4) . . ?
C38A Lu2A C37A 38.2(4) . . ?
N1 Lu2A C39A 145.0(3) . . ?
C38A Lu2A C39A 36.9(4) . . ?
C37A Lu2A C39A 66.0(4) . . ?
N1 Lu2A C43A 135.6(4) . . ?
C38A Lu2A C43A 34.9(4) . . ?
C37A Lu2A C43A 58.8(4) . . ?
C39A Lu2A C43A 61.9(5) . . ?
N1 Lu2A C36A 125.7(4) . . ?
C38A Lu2A C36A 62.9(4) . . ?
C37A Lu2A C36A 32.5(4) . . ?
C39A Lu2A C36A 73.3(4) . . ?
C43A Lu2A C36A 90.7(4) . . ?
N1 Lu2A C34A 125.7(4) . . ?
C38A Lu2A C34A 61.5(4) . . ?
C37A Lu2A C34A 70.9(4) . . ?
C39A Lu2A C34A 33.9(4) . . ?
C43A Lu2A C34A 93.5(4) . . ?
C36A Lu2A C34A 58.2(4) . . ?
N1 Lu2A C49A 122.0(4) . . ?
C38A Lu2A C49A 57.1(4) . . ?
C37A Lu2A C49A 32.9(4) . . ?
C39A Lu2A C49A 92.9(4) . . ?
C43A Lu2A C49A 54.6(4) . . ?
C36A Lu2A C49A 56.1(4) . . ?
C34A Lu2A C49A 103.7(4) . . ?
N1 Lu2A C44A 118.0(4) . . ?
C38A Lu2A C44A 55.6(4) . . ?
C37A Lu2A C44A 54.2(4) . . ?
C39A Lu2A C44A 90.8(4) . . ?
C43A Lu2A C44A 32.9(4) . . ?
C36A Lu2A C44A 84.1(4) . . ?
C34A Lu2A C44A 116.3(4) . . ?
C49A Lu2A C44A 30.4(4) . . ?
N1 Lu2A C35A 119.3(4) . . ?
C38A Lu2A C35A 70.4(4) . . ?
C37A Lu2A C35A 57.1(4) . . ?
C39A Lu2A C35A 59.7(4) . . ?
C43A Lu2A C35A 105.0(4) . . ?
C36A Lu2A C35A 31.1(4) . . ?
C34A Lu2A C35A 31.8(4) . . ?
C49A Lu2A C35A 86.3(4) . . ?
C44A Lu2A C35A 111.2(4) . . ?
N1 Lu2A C40A 118.8(3) . . ?
C38A Lu2A C40A 58.7(4) . . ?
C37A Lu2A C40A 94.5(4) . . ?
C39A Lu2A C40A 31.0(4) . . ?
C43A Lu2A C40A 65.7(4) . . ?
C36A Lu2A C40A 104.0(4) . . ?
C34A Lu2A C40A 53.4(4) . . ?
C49A Lu2A C40A 114.4(4) . . ?
C44A Lu2A C40A 98.5(4) . . ?
C35A Lu2A C40A 84.8(4) . . ?
N1 Lu2A C42A 113.2(3) . . ?
C38A Lu2A C42A 57.4(4) . . ?
C37A Lu2A C42A 88.2(4) . . ?
C39A Lu2A C42A 66.9(4) . . ?
C43A Lu2A C42A 29.8(4) . . ?
C36A Lu2A C42A 119.0(4) . . ?
C34A Lu2A C42A 100.3(4) . . ?
C49A Lu2A C42A 81.5(4) . . ?
C44A Lu2A C42A 53.3(4) . . ?
C35A Lu2A C42A 124.2(4) . . ?
C40A Lu2A C42A 53.2(4) . . ?
N1 Lu3A C8A 163.1(4) . . ?
N1 Lu3A C7A 151.9(4) . . ?
C8A Lu3A C7A 37.3(4) . . ?
N1 Lu3A C9A 143.0(4) . . ?
C8A Lu3A C9A 36.5(4) . . ?
C7A Lu3A C9A 64.9(4) . . ?
N1 Lu3A C13A 129.9(4) . . ?
C8A Lu3A C13A 34.1(5) . . ?
C7A Lu3A C13A 57.4(4) . . ?
C9A Lu3A C13A 61.0(4) . . ?
N1 Lu3A C6A 131.4(4) . . ?
C8A Lu3A C6A 64.4(4) . . ?
C7A Lu3A C6A 34.2(5) . . ?
C9A Lu3A C6A 74.6(4) . . ?
C13A Lu3A C6A 91.2(4) . . ?
N1 Lu3A C4A 128.1(4) . . ?
C8A Lu3A C4A 62.0(5) . . ?
C7A Lu3A C4A 71.4(5) . . ?
C9A Lu3A C4A 34.2(4) . . ?
C13A Lu3A C4A 93.2(4) . . ?
C6A Lu3A C4A 59.7(4) . . ?
N1 Lu3A C5A 124.2(4) . . ?
C8A Lu3A C5A 71.9(5) . . ?
C7A Lu3A C5A 59.4(5) . . ?
C9A Lu3A C5A 60.1(4) . . ?
C13A Lu3A C5A 105.9(4) . . ?
C6A Lu3A C5A 33.2(4) . . ?
C4A Lu3A C5A 31.7(4) . . ?
N1 Lu3A C66A 123.5(3) . . ?
C8A Lu3A C66A 56.6(4) . . ?
C7A Lu3A C66A 33.0(4) . . ?
C9A Lu3A C66A 92.0(4) . . ?
C13A Lu3A C66A 53.5(4) . . ?
C6A Lu3A C66A 56.8(4) . . ?
C4A Lu3A C66A 104.4(4) . . ?
C5A Lu3A C66A 88.6(4) . . ?
N1 Lu3A C14A 114.8(4) . . ?
C8A Lu3A C14A 55.2(4) . . ?
C7A Lu3A C14A 54.6(4) . . ?
C9A Lu3A C14A 89.6(4) . . ?
C13A Lu3A C14A 31.9(4) . . ?
C6A Lu3A C14A 85.6(4) . . ?
C4A Lu3A C14A 116.7(4) . . ?
C5A Lu3A C14A 114.0(4) . . ?
C66A Lu3A C14A 31.0(4) . . ?
N1 Lu3A C10A 114.9(3) . . ?
C8A Lu3A C10A 57.3(4) . . ?
C7A Lu3A C10A 92.8(4) . . ?
C9A Lu3A C10A 31.2(4) . . ?
C13A Lu3A C10A 63.6(4) . . ?
C6A Lu3A C10A 105.6(4) . . ?
C4A Lu3A C10A 54.3(4) . . ?
C5A Lu3A C10A 85.5(4) . . ?
C66A Lu3A C10A 112.0(4) . . ?
C14A Lu3A C10A 95.3(4) . . ?
N1 Lu3A C12A 106.8(3) . . ?
C8A Lu3A C12A 56.4(4) . . ?
C7A Lu3A C12A 86.6(4) . . ?
C9A Lu3A C12A 65.9(4) . . ?
C13A Lu3A C12A 29.7(4) . . ?
C6A Lu3A C12A 119.5(4) . . ?
C4A Lu3A C12A 99.5(4) . . ?
C5A Lu3A C12A 124.3(4) . . ?
C66A Lu3A C12A 80.3(4) . . ?
C14A Lu3A C12A 51.8(3) . . ?
C10A Lu3A C12A 50.8(4) . . ?
Lu1A N1 Lu3A 121.5(4) . . ?
Lu1A N1 Lu2A 122.2(4) . . ?
Lu3A N1 Lu2A 116.3(4) . . ?
Lu2B Lu1B Lu3B 57.52(16) . . ?
Lu3B Lu2B Lu1B 62.37(19) . . ?
Lu2B Lu3B Lu1B 60.10(18) . . ?
C45A C1A C5A 122.8(12) . . ?
C45A C1A C2A 118.5(12) . . ?
C5A C1A C2A 108.9(11) . . ?
C42A C2A C3A 125.5(12) . . ?
C42A C2A C1A 122.8(11) . . ?
C3A C2A C1A 105.8(12) . . ?
C71A C3A C4A 124.3(13) . . ?
C71A C3A C2A 118.8(12) . . ?
C4A C3A C2A 108.9(11) . . ?
C5A C4A C3A 108.6(11) . . ?
C5A C4A C9A 119.7(12) . . ?
C3A C4A C9A 119.7(12) . . ?
C5A C4A Lu3A 74.8(8) . . ?
C3A C4A Lu3A 98.7(9) . . ?
C9A C4A Lu3A 64.6(7) . . ?
C4A C5A C1A 107.7(12) . . ?
C4A C5A C6A 123.5(12) . . ?
C1A C5A C6A 121.2(11) . . ?
C4A C5A Lu3A 73.5(8) . . ?
C1A C5A Lu3A 102.9(9) . . ?
C6A C5A Lu3A 69.8(8) . . ?
C67A C6A C7A 120.4(12) . . ?
C67A C6A C5A 114.8(12) . . ?
C7A C6A C5A 116.1(11) . . ?
C67A C6A Lu3A 97.8(8) . . ?
C7A C6A Lu3A 66.5(7) . . ?
C5A C6A Lu3A 77.0(8) . . ?
C66A C7A C6A 116.4(11) . . ?
C66A C7A C8A 106.8(12) . . ?
C6A C7A C8A 122.2(12) . . ?
C66A C7A Lu3A 84.4(8) . . ?
C6A C7A Lu3A 79.3(8) . . ?
C8A C7A Lu3A 68.3(7) . . ?
C13A C8A C9A 119.2(11) . . ?
C13A C8A C7A 107.4(11) . . ?
C9A C8A C7A 119.6(12) . . ?
C13A C8A Lu3A 82.6(7) . . ?
C9A C8A Lu3A 75.8(7) . . ?
C7A C8A Lu3A 74.4(7) . . ?
C10A C9A C8A 116.7(12) . . ?
C10A C9A C4A 114.9(12) . . ?
C8A C9A C4A 118.6(10) . . ?
C10A C9A Lu3A 90.3(7) . . ?
C8A C9A Lu3A 67.7(7) . . ?
C4A C9A Lu3A 81.2(7) . . ?
C9A C10A C11A 124.0(12) . . ?
C9A C10A C70A 122.3(12) . . ?
C11A C10A C70A 107.4(11) . . ?
C9A C10A Lu3A 58.6(6) . . ?
C11A C10A Lu3A 89.0(6) . . ?
C70A C10A Lu3A 101.9(7) . . ?
C68A C11A C12A 123.0(12) . . ?
C68A C11A C10A 108.0(11) . . ?
C12A C11A C10A 119.1(11) . . ?
C11A C12A C17A 117.6(11) . . ?
C11A C12A C13A 117.2(12) . . ?
C17A C12A C13A 118.3(10) . . ?
C11A C12A Lu3A 82.5(7) . . ?
C17A C12A Lu3A 104.7(6) . . ?
C13A C12A Lu3A 57.9(6) . . ?
C8A C13A C14A 110.0(10) . . ?
C8A C13A C12A 123.3(12) . . ?
C14A C13A C12A 117.0(11) . . ?
C8A C13A Lu3A 63.3(7) . . ?
C14A C13A Lu3A 83.1(7) . . ?
C12A C13A Lu3A 92.3(7) . . ?
C15A C14A C66A 125.2(10) . . ?
C15A C14A C13A 121.7(11) . . ?
C66A C14A C13A 105.7(11) . . ?
C15A C14A Lu3A 105.2(8) . . ?
C66A C14A Lu3A 69.9(7) . . ?
C13A C14A Lu3A 65.0(7) . . ?
C16A C15A C14A 121.4(10) . . ?
C16A C15A C59A 116.0(11) . . ?
C14A C15A C59A 116.4(10) . . ?
C15A C16A C20A 123.5(10) . . ?
C15A C16A C17A 117.9(12) . . ?
C20A C16A C17A 107.6(11) . . ?
C12A C17A C18A 119.7(11) . . ?
C12A C17A C16A 123.2(11) . . ?
C18A C17A C16A 108.8(10) . . ?
C17A C18A C80A 120.7(12) . . ?
C17A C18A C19A 108.5(10) . . ?
C80A C18A C19A 122.4(11) . . ?
C24A C19A C18A 123.9(12) . . ?
C24A C19A C20A 121.1(10) . . ?
C18A C19A C20A 106.7(11) . . ?
C24A C19A Lu1A 67.8(7) . . ?
C18A C19A Lu1A 101.1(8) . . ?
C20A C19A Lu1A 75.2(7) . . ?
C21A C20A C16A 120.5(11) . . ?
C21A C20A C19A 122.6(12) . . ?
C16A C20A C19A 108.4(11) . . ?
C21A C20A Lu1A 68.7(7) . . ?
C16A C20A Lu1A 103.9(8) . . ?
C19A C20A Lu1A 72.1(7) . . ?
C20A C21A C58A 117.0(12) . . ?
C20A C21A C22A 117.1(11) . . ?
C58A C21A C22A 118.1(11) . . ?
C20A C21A Lu1A 79.4(7) . . ?
C58A C21A Lu1A 96.9(9) . . ?
C22A C21A Lu1A 66.3(7) . . ?
C55A C22A C21A 118.5(11) . . ?
C55A C22A C23A 105.6(11) . . ?
C21A C22A C23A 121.2(10) . . ?
C55A C22A Lu1A 82.8(8) . . ?
C21A C22A Lu1A 78.6(8) . . ?
C23A C22A Lu1A 70.1(7) . . ?
C28A C23A C24A 119.6(12) . . ?
C28A C23A C22A 106.6(10) . . ?
C24A C23A C22A 118.9(12) . . ?
C28A C23A Lu1A 82.0(8) . . ?
C24A C23A Lu1A 77.5(8) . . ?
C22A C23A Lu1A 71.5(8) . . ?
C23A C24A C19A 118.9(11) . . ?
C23A C24A C25A 117.3(11) . . ?
C19A C24A C25A 112.1(11) . . ?
C23A C24A Lu1A 67.3(7) . . ?
C19A C24A Lu1A 79.1(7) . . ?
C25A C24A Lu1A 90.3(8) . . ?
C79A C25A C26A 107.2(12) . . ?
C79A C25A C24A 124.3(12) . . ?
C26A C25A C24A 121.8(10) . . ?
C79A C25A Lu1A 101.6(8) . . ?
C26A C25A Lu1A 88.1(7) . . ?
C24A C25A Lu1A 58.9(6) . . ?
C27A C26A C76A 120.5(11) . . ?
C27A C26A C25A 120.5(11) . . ?
C76A C26A C25A 109.1(11) . . ?
C26A C27A C28A 117.5(11) . . ?
C26A C27A C32A 118.1(12) . . ?
C28A C27A C32A 117.3(10) . . ?
C26A C27A Lu1A 83.4(7) . . ?
C28A C27A Lu1A 58.2(7) . . ?
C32A C27A Lu1A 102.6(8) . . ?
C23A C28A C27A 122.8(11) . . ?
C23A C28A C29A 109.6(11) . . ?
C27A C28A C29A 118.0(12) . . ?
C23A C28A Lu1A 64.1(7) . . ?
C27A C28A Lu1A 92.6(8) . . ?
C29A C28A Lu1A 81.7(8) . . ?
C55A C29A C30A 121.8(12) . . ?
C55A C29A C28A 107.1(11) . . ?
C30A C29A C28A 122.1(12) . . ?
C55A C29A Lu1A 68.3(7) . . ?
C30A C29A Lu1A 103.4(8) . . ?
C28A C29A Lu1A 66.3(7) . . ?
C54A C30A C29A 118.8(12) . . ?
C54A C30A C31A 117.1(12) . . ?
C29A C30A C31A 117.4(10) . . ?
C32A C31A C30A 121.3(12) . . ?
C32A C31A C35A 110.3(11) . . ?
C30A C31A C35A 120.1(11) . . ?
C31A C32A C33A 108.9(12) . . ?
C31A C32A C27A 123.5(12) . . ?
C33A C32A C27A 119.5(10) . . ?
C77A C33A C34A 123.3(12) . . ?
C77A C33A C32A 119.6(11) . . ?
C34A C33A C32A 107.7(10) . . ?
C33A C34A C39A 122.5(10) . . ?
C33A C34A C35A 107.7(12) . . ?
C39A C34A C35A 121.6(11) . . ?
C33A C34A Lu2A 101.2(8) . . ?
C39A C34A Lu2A 64.8(7) . . ?
C35A C34A Lu2A 78.8(7) . . ?
C36A C35A C34A 121.0(11) . . ?
C36A C35A C31A 123.2(12) . . ?
C34A C35A C31A 105.4(10) . . ?
C36A C35A Lu2A 69.0(6) . . ?
C34A C35A Lu2A 69.4(6) . . ?
C31A C35A Lu2A 102.6(7) . . ?
C37A C36A C35A 119.7(11) . . ?
C37A C36A C50A 117.6(11) . . ?
C35A C36A C50A 115.1(12) . . ?
C37A C36A Lu2A 64.9(6) . . ?
C35A C36A Lu2A 79.8(6) . . ?
C50A C36A Lu2A 99.5(7) . . ?
C36A C37A C49A 119.8(12) . . ?
C36A C37A C38A 121.9(11) . . ?
C49A C37A C38A 106.9(10) . . ?
C36A C37A Lu2A 82.5(7) . . ?
C49A C37A Lu2A 84.6(7) . . ?
C38A C37A Lu2A 68.9(6) . . ?
C43A C38A C39A 117.1(10) . . ?
C43A C38A C37A 106.3(11) . . ?
C39A C38A C37A 118.0(11) . . ?
C43A C38A Lu2A 79.1(8) . . ?
C39A C38A Lu2A 74.3(7) . . ?
C37A C38A Lu2A 72.9(7) . . ?
C40A C39A C34A 113.3(10) . . ?
C40A C39A C38A 119.5(11) . . ?
C34A C39A C38A 117.4(10) . . ?
C40A C39A Lu2A 89.2(8) . . ?
C34A C39A Lu2A 81.3(7) . . ?
C38A C39A Lu2A 68.8(7) . . ?
C39A C40A C78A 123.5(12) . . ?
C39A C40A C41A 121.6(10) . . ?
C78A C40A C41A 107.0(10) . . ?
C39A C40A Lu2A 59.9(7) . . ?
C78A C40A Lu2A 100.5(8) . . ?
C41A C40A Lu2A 85.5(7) . . ?
C72A C41A C42A 124.8(12) . . ?
C72A C41A C40A 106.8(11) . . ?
C42A C41A C40A 118.5(10) . . ?
C2A C42A C43A 119.5(11) . . ?
C2A C42A C41A 112.7(11) . . ?
C43A C42A C41A 119.1(12) . . ?
C2A C42A Lu2A 101.2(9) . . ?
C43A C42A Lu2A 59.7(7) . . ?
C41A C42A Lu2A 82.0(8) . . ?
C42A C43A C38A 123.8(11) . . ?
C42A C43A C44A 118.9(12) . . ?
C38A C43A C44A 107.5(11) . . ?
C42A C43A Lu2A 90.4(8) . . ?
C38A C43A Lu2A 66.0(7) . . ?
C44A C43A Lu2A 81.5(8) . . ?
C49A C44A C45A 123.1(12) . . ?
C49A C44A C43A 109.9(12) . . ?
C45A C44A C43A 120.9(11) . . ?
C49A C44A Lu2A 73.2(8) . . ?
C45A C44A Lu2A 105.0(8) . . ?
C43A C44A Lu2A 65.6(7) . . ?
C1A C45A C44A 118.8(11) . . ?
C1A C45A C46A 114.9(12) . . ?
C44A C45A C46A 117.4(12) . . ?
C47A C46A C67A 111.4(12) . . ?
C47A C46A C45A 118.9(12) . . ?
C67A C46A C45A 122.2(11) . . ?
C63A C47A C46A 106.2(12) . . ?
C63A C47A C48A 119.5(13) . . ?
C46A C47A C48A 124.0(12) . . ?
C47A C48A C51A 118.7(12) . . ?
C47A C48A C49A 116.0(11) . . ?
C51A C48A C49A 118.3(12) . . ?
C44A C49A C37A 109.2(11) . . ?
C44A C49A C48A 120.1(12) . . ?
C37A C49A C48A 121.3(12) . . ?
C44A C49A Lu2A 76.4(7) . . ?
C37A C49A Lu2A 62.6(6) . . ?
C48A C49A Lu2A 99.1(7) . . ?
C51A C50A C54A 106.6(12) . . ?
C51A C50A C36A 123.2(12) . . ?
C54A C50A C36A 120.8(11) . . ?
C50A C51A C52A 111.8(12) . . ?
C50A C51A C48A 119.3(12) . . ?
C52A C51A C48A 120.9(12) . . ?
C53A C52A C51A 106.0(12) . . ?
C53A C52A C62A 124.0(12) . . ?
C51A C52A C62A 120.6(13) . . ?
C52A C53A C54A 110.6(13) . . ?
C52A C53A C56A 120.3(12) . . ?
C54A C53A C56A 119.0(11) . . ?
C30A C54A C53A 122.0(12) . . ?
C30A C54A C50A 123.5(12) . . ?
C53A C54A C50A 104.9(11) . . ?
C29A C55A C22A 111.1(11) . . ?
C29A C55A C56A 119.1(12) . . ?
C22A C55A C56A 121.9(12) . . ?
C29A C55A Lu1A 81.0(7) . . ?
C22A C55A Lu1A 63.5(7) . . ?
C56A C55A Lu1A 96.6(8) . . ?
C57A C56A C53A 115.7(12) . . ?
C57A C56A C55A 118.3(11) . . ?
C53A C56A C55A 118.9(12) . . ?
C61A C57A C58A 110.3(11) . . ?
C61A C57A C56A 122.0(12) . . ?
C58A C57A C56A 118.2(11) . . ?
C57A C58A C21A 124.4(12) . . ?
C57A C58A C59A 106.0(11) . . ?
C21A C58A C59A 121.3(10) . . ?
C58A C59A C15A 121.5(10) . . ?
C58A C59A C60A 109.2(10) . . ?
C15A C59A C60A 119.8(11) . . ?
C65A C60A C61A 121.8(12) . . ?
C65A C60A C59A 122.9(10) . . ?
C61A C60A C59A 106.2(11) . . ?
C57A C61A C62A 122.2(13) . . ?
C57A C61A C60A 108.3(10) . . ?
C62A C61A C60A 120.4(13) . . ?
C61A C62A C63A 118.9(12) . . ?
C61A C62A C52A 115.5(12) . . ?
C63A C62A C52A 117.8(12) . . ?
C47A C63A C62A 122.4(13) . . ?
C47A C63A C64A 109.0(12) . . ?
C62A C63A C64A 119.4(12) . . ?
C65A C64A C67A 120.0(11) . . ?
C65A C64A C63A 122.4(13) . . ?
C67A C64A C63A 107.4(12) . . ?
C64A C65A C60A 116.9(12) . . ?
C64A C65A C66A 118.4(12) . . ?
C60A C65A C66A 117.7(11) . . ?
C7A C66A C14A 110.1(10) . . ?
C7A C66A C65A 123.0(12) . . ?
C14A C66A C65A 117.7(12) . . ?
C7A C66A Lu3A 62.6(7) . . ?
C14A C66A Lu3A 79.1(7) . . ?
C65A C66A Lu3A 97.4(8) . . ?
C46A C67A C6A 124.0(12) . . ?
C46A C67A C64A 105.9(11) . . ?
C6A C67A C64A 121.3(12) . . ?
C69A C68A C80A 121.1(12) . . ?
C69A C68A C11A 109.9(11) . . ?
C80A C68A C11A 120.1(12) . . ?
C68A C69A C74A 121.5(12) . . ?
C68A C69A C70A 108.0(11) . . ?
C74A C69A C70A 120.1(11) . . ?
C71A C70A C10A 122.9(11) . . ?
C71A C70A C69A 120.1(12) . . ?
C10A C70A C69A 106.7(12) . . ?
C70A C71A C3A 115.5(12) . . ?
C70A C71A C72A 119.3(12) . . ?
C3A C71A C72A 118.2(11) . . ?
C73A C72A C41A 110.3(11) . . ?
C73A C72A C71A 120.0(12) . . ?
C41A C72A C71A 119.7(11) . . ?
C72A C73A C74A 121.7(12) . . ?
C72A C73A C78A 107.5(10) . . ?
C74A C73A C78A 121.2(12) . . ?
C75A C74A C73A 119.3(11) . . ?
C75A C74A C69A 116.5(12) . . ?
C73A C74A C69A 118.3(12) . . ?
C79A C75A C74A 123.2(12) . . ?
C79A C75A C76A 107.4(11) . . ?
C74A C75A C76A 120.3(12) . . ?
C77A C76A C26A 122.7(10) . . ?
C77A C76A C75A 120.0(12) . . ?
C26A C76A C75A 106.7(11) . . ?
C76A C77A C33A 119.4(12) . . ?
C76A C77A C78A 119.5(11) . . ?
C33A C77A C78A 114.2(11) . . ?
C40A C78A C77A 123.1(10) . . ?
C40A C78A C73A 108.4(11) . . ?
C77A C78A C73A 119.4(12) . . ?
C75A C79A C25A 109.6(11) . . ?
C75A C79A C80A 118.8(12) . . ?
C25A C79A C80A 122.6(11) . . ?
C68A C80A C18A 118.8(11) . . ?
C68A C80A C79A 118.6(12) . . ?
C18A C80A C79A 114.5(11) . . ?
N4P Ni1P N3P 89.9(3) . . ?
N4P Ni1P N1P 89.8(3) . . ?
N3P Ni1P N1P 178.5(4) . . ?
N4P Ni1P N2P 177.3(4) . . ?
N3P Ni1P N2P 89.8(3) . . ?
N1P Ni1P N2P 90.3(3) . . ?
C1P N1P C4P 106.4(7) . . ?
C1P N1P Ni1P 127.8(7) . . ?
C4P N1P Ni1P 125.8(7) . . ?
C9P N2P C6P 104.9(9) . . ?
C9P N2P Ni1P 127.6(6) . . ?
C6P N2P Ni1P 127.5(7) . . ?
C11P N3P C14P 106.2(7) . . ?
C11P N3P Ni1P 127.3(6) . . ?
C14P N3P Ni1P 126.4(7) . . ?
C19P N4P C16P 103.5(9) . . ?
C19P N4P Ni1P 128.0(6) . . ?
C16P N4P Ni1P 128.5(7) . . ?
N1P C1P C20P 125.8(8) . . ?
N1P C1P C2P 111.4(9) . . ?
C20P C1P C2P 122.8(9) . . ?
C3P C2P C1P 106.1(9) . . ?
C3P C2P C21P 127.8(8) . . ?
C1P C2P C21P 126.1(9) . . ?
C2P C3P C4P 106.9(8) . . ?
C2P C3P C23P 128.5(9) . . ?
C4P C3P C23P 124.6(10) . . ?
C5P C4P N1P 126.3(8) . . ?
C5P C4P C3P 124.5(9) . . ?
N1P C4P C3P 109.2(9) . . ?
C4P C5P C6P 125.4(9) . . ?
C4P C5P H5P 117.3 . . ?
C6P C5P H5P 117.3 . . ?
C5P C6P N2P 124.6(10) . . ?
C5P C6P C7P 124.6(9) . . ?
N2P C6P C7P 110.8(8) . . ?
C8P C7P C6P 106.2(8) . . ?
C8P C7P C25P 128.7(10) . . ?
C6P C7P C25P 125.0(8) . . ?
C7P C8P C9P 106.7(9) . . ?
C7P C8P C27P 127.5(9) . . ?
C9P C8P C27P 125.6(8) . . ?
N2P C9P C10P 125.1(9) . . ?
N2P C9P C8P 111.4(7) . . ?
C10P C9P C8P 123.5(9) . . ?
C9P C10P C11P 123.5(10) . . ?
C9P C10P H10P 118.2 . . ?
C11P C10P H10P 118.2 . . ?
N3P C11P C10P 126.6(8) . . ?
N3P C11P C12P 111.8(8) . . ?
C10P C11P C12P 121.6(9) . . ?
C13P C12P C11P 105.8(9) . . ?
C13P C12P C29P 128.6(8) . . ?
C11P C12P C29P 125.5(9) . . ?
C12P C13P C14P 106.7(8) . . ?
C12P C13P C31P 129.3(9) . . ?
C14P C13P C31P 124.0(10) . . ?
C15P C14P N3P 125.7(9) . . ?
C15P C14P C13P 124.9(9) . . ?
N3P C14P C13P 109.4(9) . . ?
C14P C15P C16P 125.9(9) . . ?
C14P C15P H15P 117.1 . . ?
C16P C15P H15P 117.1 . . ?
C15P C16P N4P 123.6(10) . . ?
C15P C16P C17P 125.1(9) . . ?
N4P C16P C17P 111.2(8) . . ?
C18P C17P C16P 108.0(9) . . ?
C18P C17P C33P 127.7(10) . . ?
C16P C17P C33P 124.2(9) . . ?
C17P C18P C19P 105.4(10) . . ?
C17P C18P C35P 130.1(10) . . ?
C19P C18P C35P 124.4(8) . . ?
C20P C19P N4P 124.9(9) . . ?
C20P C19P C18P 123.3(10) . . ?
N4P C19P C18P 111.8(8) . . ?
C19P C20P C1P 123.7(10) . . ?
C19P C20P H20P 118.1 . . ?
C1P C20P H20P 118.1 . . ?
C2P C21P C22P 114.3(9) . . ?
C2P C21P H21A 108.7 . . ?
C22P C21P H21A 108.7 . . ?
C2P C21P H21B 108.7 . . ?
C22P C21P H21B 108.7 . . ?
H21A C21P H21B 107.6 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C3P C23P C24P 113.1(8) . . ?
C3P C23P H23A 109.0 . . ?
C24P C23P H23A 109.0 . . ?
C3P C23P H23B 109.0 . . ?
C24P C23P H23B 109.0 . . ?
H23A C23P H23B 107.8 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 111.4(8) . . ?
C7P C25P H25A 109.4 . . ?
C26P C25P H25A 109.4 . . ?
C7P C25P H25B 109.4 . . ?
C26P C25P H25B 109.4 . . ?
H25A C25P H25B 108.0 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 112.2(9) . . ?
C8P C27P H27A 109.2 . . ?
C28P C27P H27A 109.2 . . ?
C8P C27P H27B 109.2 . . ?
C28P C27P H27B 109.2 . . ?
H27A C27P H27B 107.9 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 111.5(9) . . ?
C12P C29P H29A 109.3 . . ?
C30P C29P H29A 109.3 . . ?
C12P C29P H29B 109.3 . . ?
C30P C29P H29B 109.3 . . ?
H29A C29P H29B 108.0 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 113.2(8) . . ?
C13P C31P H31A 108.9 . . ?
C32P C31P H31A 108.9 . . ?
C13P C31P H31B 108.9 . . ?
C32P C31P H31B 108.9 . . ?
H31A C31P H31B 107.7 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C34P C33P C17P 112.5(9) . . ?
C34P C33P H33A 109.1 . . ?
C17P C33P H33A 109.1 . . ?
C34P C33P H33B 109.1 . . ?
C17P C33P H33B 109.1 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 112.6(9) . . ?
C18P C35P H35A 109.1 . . ?
C36P C35P H35A 109.1 . . ?
C18P C35P H35B 109.1 . . ?
C36P C35P H35B 109.1 . . ?
H35A C35P H35B 107.8 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C2S C1S C6S 120.0(11) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 120.6(12) . . ?
C1S C2S H2S 119.7 . . ?
C3S C2S H2S 119.7 . . ?
C2S C3S C4S 118.6(14) . . ?
C2S C3S H3S 120.7 . . ?
C4S C3S H3S 120.7 . . ?
C5S C4S C3S 120.1(11) . . ?
C5S C4S H4S 119.9 . . ?
C3S C4S H4S 119.9 . . ?
C6S C5S C4S 119.9(12) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.7(14) . . ?
C5S C6S H6S 119.7 . . ?
C1S C6S H6S 119.7 . . ?
C8S C7S C12S 114(2) . . ?
C8S C7S H7S 122.8 . . ?
C12S C7S H7S 122.8 . . ?
C9S C8S C7S 125(2) . . ?
C9S C8S H8S 117.6 . . ?
C7S C8S H8S 117.6 . . ?
C8S C9S C10S 122(2) . . ?
C8S C9S H9S 119.2 . . ?
C10S C9S H9S 119.2 . . ?
C9S C10S C11S 114(2) . . ?
C9S C10S H10S 123.1 . . ?
C11S C10S H10S 123.1 . . ?
C12S C11S C10S 123(2) . . ?
C12S C11S H11S 118.5 . . ?
C10S C11S H11S 118.5 . . ?
C11S C12S C7S 121(2) . . ?
C11S C12S H12S 119.4 . . ?
C7S C12S H12S 119.4 . . ?

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
C45A C1A C2A C42A -6(2) . . . . ?
C5A C1A C2A C42A -152.5(13) . . . . ?
C45A C1A C2A C3A 148.7(12) . . . . ?
C5A C1A C2A C3A 1.7(16) . . . . ?
C42A C2A C3A C71A 4(2) . . . . ?
C1A C2A C3A C71A -149.1(13) . . . . ?
C42A C2A C3A C4A 154.3(14) . . . . ?
C1A C2A C3A C4A 0.9(16) . . . . ?
C71A C3A C4A C5A 144.7(13) . . . . ?
C2A C3A C4A C5A -3.3(16) . . . . ?
C71A C3A C4A C9A 2.2(19) . . . . ?
C2A C3A C4A C9A -145.8(12) . . . . ?
C71A C3A C4A Lu3A 67.9(13) . . . . ?
C2A C3A C4A Lu3A -80.1(11) . . . . ?
C3A C4A C5A C1A 4.3(16) . . . . ?
C9A C4A C5A C1A 146.9(13) . . . . ?
Lu3A C4A C5A C1A 98.6(10) . . . . ?
C3A C4A C5A C6A -145.4(14) . . . . ?
C9A C4A C5A C6A -3(2) . . . . ?
Lu3A C4A C5A C6A -51.1(12) . . . . ?
C3A C4A C5A Lu3A -94.3(10) . . . . ?
C9A C4A C5A Lu3A 48.2(11) . . . . ?
C45A C1A C5A C4A -149.0(13) . . . . ?
C2A C1A C5A C4A -3.8(16) . . . . ?
C45A C1A C5A C6A 2(2) . . . . ?
C2A C1A C5A C6A 146.8(13) . . . . ?
C45A C1A C5A Lu3A -72.5(13) . . . . ?
C2A C1A C5A Lu3A 72.8(11) . . . . ?
C4A C5A C6A C67A 145.3(14) . . . . ?
C1A C5A C6A C67A -0.5(19) . . . . ?
Lu3A C5A C6A C67A 92.6(11) . . . . ?
C4A C5A C6A C7A -3(2) . . . . ?
C1A C5A C6A C7A -148.4(13) . . . . ?
Lu3A C5A C6A C7A -55.3(11) . . . . ?
C4A C5A C6A Lu3A 52.7(13) . . . . ?
C1A C5A C6A Lu3A -93.1(12) . . . . ?
C67A C6A C7A C66A -7.0(19) . . . . ?
C5A C6A C7A C66A 139.0(13) . . . . ?
Lu3A C6A C7A C66A 78.2(11) . . . . ?
C67A C6A C7A C8A -140.8(13) . . . . ?
C5A C6A C7A C8A 5(2) . . . . ?
Lu3A C6A C7A C8A -55.6(12) . . . . ?
C67A C6A C7A Lu3A -85.2(12) . . . . ?
C5A C6A C7A Lu3A 60.9(11) . . . . ?
C66A C7A C8A C13A 0.1(14) . . . . ?
C6A C7A C8A C13A 137.6(13) . . . . ?
Lu3A C7A C8A C13A 76.8(9) . . . . ?
C66A C7A C8A C9A -139.9(12) . . . . ?
C6A C7A C8A C9A -2(2) . . . . ?
Lu3A C7A C8A C9A -63.2(11) . . . . ?
C66A C7A C8A Lu3A -76.7(9) . . . . ?
C6A C7A C8A Lu3A 60.8(12) . . . . ?
C13A C8A C9A C10A 5.6(16) . . . . ?
C7A C8A C9A C10A 140.9(12) . . . . ?
Lu3A C8A C9A C10A 78.5(10) . . . . ?
C13A C8A C9A C4A -138.6(12) . . . . ?
C7A C8A C9A C4A -3.2(19) . . . . ?
Lu3A C8A C9A C4A -65.7(11) . . . . ?
C13A C8A C9A Lu3A -72.9(10) . . . . ?
C7A C8A C9A Lu3A 62.5(11) . . . . ?
C5A C4A C9A C10A -139.0(13) . . . . ?
C3A C4A C9A C10A -0.6(17) . . . . ?
Lu3A C4A C9A C10A -86.2(10) . . . . ?
C5A C4A C9A C8A 5.8(19) . . . . ?
C3A C4A C9A C8A 144.1(12) . . . . ?
Lu3A C4A C9A C8A 58.6(10) . . . . ?
C5A C4A C9A Lu3A -52.8(12) . . . . ?
C3A C4A C9A Lu3A 85.6(11) . . . . ?
C8A C9A C10A C11A -0.9(16) . . . . ?
C4A C9A C10A C11A 144.6(11) . . . . ?
Lu3A C9A C10A C11A 64.2(11) . . . . ?
C8A C9A C10A C70A -149.3(12) . . . . ?
C4A C9A C10A C70A -3.9(17) . . . . ?
Lu3A C9A C10A C70A -84.3(11) . . . . ?
C8A C9A C10A Lu3A -65.0(9) . . . . ?
C4A C9A C10A Lu3A 80.4(9) . . . . ?
C9A C10A C11A C68A -151.6(11) . . . . ?
C70A C10A C11A C68A 0.8(11) . . . . ?
Lu3A C10A C11A C68A -101.4(7) . . . . ?
C9A C10A C11A C12A -5.0(16) . . . . ?
C70A C10A C11A C12A 147.4(10) . . . . ?
Lu3A C10A C11A C12A 45.2(10) . . . . ?
C68A C11A C12A C17A -3.5(15) . . . . ?
C10A C11A C12A C17A -144.9(11) . . . . ?
C68A C11A C12A C13A 147.1(11) . . . . ?
C10A C11A C12A C13A 5.7(15) . . . . ?
C68A C11A C12A Lu3A 99.2(10) . . . . ?
C10A C11A C12A Lu3A -42.2(9) . . . . ?
C9A C8A C13A C14A 140.1(11) . . . . ?
C7A C8A C13A C14A -0.1(14) . . . . ?
Lu3A C8A C13A C14A 70.9(9) . . . . ?
C9A C8A C13A C12A -4.8(17) . . . . ?
C7A C8A C13A C12A -145.0(11) . . . . ?
Lu3A C8A C13A C12A -74.0(10) . . . . ?
C9A C8A C13A Lu3A 69.1(10) . . . . ?
C7A C8A C13A Lu3A -71.0(8) . . . . ?
C11A C12A C13A C8A -1.0(16) . . . . ?
C17A C12A C13A C8A 149.4(12) . . . . ?
Lu3A C12A C13A C8A 59.2(10) . . . . ?
C11A C12A C13A C14A -143.7(11) . . . . ?
C17A C12A C13A C14A 6.7(17) . . . . ?
Lu3A C12A C13A C14A -83.4(10) . . . . ?
C11A C12A C13A Lu3A -60.3(9) . . . . ?
C17A C12A C13A Lu3A 90.1(10) . . . . ?
C8A C13A C14A C15A -151.2(12) . . . . ?
C12A C13A C14A C15A -3.8(18) . . . . ?
Lu3A C13A C14A C15A -92.9(11) . . . . ?
C8A C13A C14A C66A 0.0(14) . . . . ?
C12A C13A C14A C66A 147.4(11) . . . . ?
Lu3A C13A C14A C66A 58.3(9) . . . . ?
C8A C13A C14A Lu3A -58.3(9) . . . . ?
C12A C13A C14A Lu3A 89.1(10) . . . . ?
C66A C14A C15A C16A -147.9(13) . . . . ?
C13A C14A C15A C16A -2.5(19) . . . . ?
Lu3A C14A C15A C16A -72.1(12) . . . . ?
C66A C14A C15A C59A 3.3(19) . . . . ?
C13A C14A C15A C59A 148.8(12) . . . . ?
Lu3A C14A C15A C59A 79.1(11) . . . . ?
C14A C15A C16A C20A 145.0(13) . . . . ?
C59A C15A C16A C20A -6.3(19) . . . . ?
C14A C15A C16A C17A 5.6(18) . . . . ?
C59A C15A C16A C17A -145.8(11) . . . . ?
C11A C12A C17A C18A 1.7(15) . . . . ?
C13A C12A C17A C18A -148.6(11) . . . . ?
Lu3A C12A C17A C18A -87.4(9) . . . . ?
C11A C12A C17A C16A 146.5(11) . . . . ?
C13A C12A C17A C16A -3.8(17) . . . . ?
Lu3A C12A C17A C16A 57.4(13) . . . . ?
C15A C16A C17A C12A -2.4(18) . . . . ?
C20A C16A C17A C12A -147.7(12) . . . . ?
C15A C16A C17A C18A 145.6(11) . . . . ?
C20A C16A C17A C18A 0.3(14) . . . . ?
C12A C17A C18A C80A 1.3(15) . . . . ?
C16A C17A C18A C80A -148.1(10) . . . . ?
C12A C17A C18A C19A 150.1(10) . . . . ?
C16A C17A C18A C19A 0.7(14) . . . . ?
C17A C18A C19A C24A -149.7(11) . . . . ?
C80A C18A C19A C24A -1.6(18) . . . . ?
C17A C18A C19A C20A -1.5(14) . . . . ?
C80A C18A C19A C20A 146.7(11) . . . . ?
C17A C18A C19A Lu1A -79.1(10) . . . . ?
C80A C18A C19A Lu1A 69.0(12) . . . . ?
C15A C16A C20A C21A 4(2) . . . . ?
C17A C16A C20A C21A 147.4(12) . . . . ?
C15A C16A C20A C19A -144.2(13) . . . . ?
C17A C16A C20A C19A -1.2(14) . . . . ?
C15A C16A C20A Lu1A -68.7(14) . . . . ?
C17A C16A C20A Lu1A 74.2(9) . . . . ?
C24A C19A C20A C21A 3(2) . . . . ?
C18A C19A C20A C21A -146.2(12) . . . . ?
Lu1A C19A C20A C21A -48.8(12) . . . . ?
C24A C19A C20A C16A 151.0(12) . . . . ?
C18A C19A C20A C16A 1.7(14) . . . . ?
Lu1A C19A C20A C16A 99.1(9) . . . . ?
C24A C19A C20A Lu1A 51.9(11) . . . . ?
C18A C19A C20A Lu1A -97.4(9) . . . . ?
C16A C20A C21A C58A -1.5(19) . . . . ?
C19A C20A C21A C58A 142.6(14) . . . . ?
Lu1A C20A C21A C58A 92.4(11) . . . . ?
C16A C20A C21A C22A -150.2(13) . . . . ?
C19A C20A C21A C22A -6.1(19) . . . . ?
Lu1A C20A C21A C22A -56.3(11) . . . . ?
C16A C20A C21A Lu1A -93.9(12) . . . . ?
C19A C20A C21A Lu1A 50.2(12) . . . . ?
C20A C21A C22A C55A 138.5(13) . . . . ?
C58A C21A C22A C55A -9.9(19) . . . . ?
Lu1A C21A C22A C55A 75.3(11) . . . . ?
C20A C21A C22A C23A 5.1(19) . . . . ?
C58A C21A C22A C23A -143.2(13) . . . . ?
Lu1A C21A C22A C23A -58.1(12) . . . . ?
C20A C21A C22A Lu1A 63.2(11) . . . . ?
C58A C21A C22A Lu1A -85.1(11) . . . . ?
C55A C22A C23A C28A -0.8(15) . . . . ?
C21A C22A C23A C28A 137.6(13) . . . . ?
Lu1A C22A C23A C28A 75.3(10) . . . . ?
C55A C22A C23A C24A -139.7(12) . . . . ?
C21A C22A C23A C24A -1(2) . . . . ?
Lu1A C22A C23A C24A -63.6(11) . . . . ?
C55A C22A C23A Lu1A -76.1(9) . . . . ?
C21A C22A C23A Lu1A 62.3(12) . . . . ?
C28A C23A C24A C19A -135.4(14) . . . . ?
C22A C23A C24A C19A -1.8(19) . . . . ?
Lu1A C23A C24A C19A -62.3(11) . . . . ?
C28A C23A C24A C25A 4.8(18) . . . . ?
C22A C23A C24A C25A 138.4(13) . . . . ?
Lu1A C23A C24A C25A 77.9(11) . . . . ?
C28A C23A C24A Lu1A -73.1(11) . . . . ?
C22A C23A C24A Lu1A 60.5(11) . . . . ?
C18A C19A C24A C23A 145.0(12) . . . . ?
C20A C19A C24A C23A 1(2) . . . . ?
Lu1A C19A C24A C23A 56.3(11) . . . . ?
C18A C19A C24A C25A 2.9(17) . . . . ?
C20A C19A C24A C25A -141.1(12) . . . . ?
Lu1A C19A C24A C25A -85.8(9) . . . . ?
C18A C19A C24A Lu1A 88.7(11) . . . . ?
C20A C19A C24A Lu1A -55.3(12) . . . . ?
C23A C24A C25A C79A -147.1(13) . . . . ?
C19A C24A C25A C79A -4.3(17) . . . . ?
Lu1A C24A C25A C79A -82.6(12) . . . . ?
C23A C24A C25A C26A 0.7(19) . . . . ?
C19A C24A C25A C26A 143.4(12) . . . . ?
Lu1A C24A C25A C26A 65.1(12) . . . . ?
C23A C24A C25A Lu1A -64.5(10) . . . . ?
C19A C24A C25A Lu1A 78.3(9) . . . . ?
C79A C25A C26A C27A 145.9(12) . . . . ?
C24A C25A C26A C27A -6.6(19) . . . . ?
Lu1A C25A C26A C27A 44.4(12) . . . . ?
C79A C25A C26A C76A 0.0(14) . . . . ?
C24A C25A C26A C76A -152.5(12) . . . . ?
Lu1A C25A C26A C76A -101.5(9) . . . . ?
C76A C26A C27A C28A 148.7(13) . . . . ?
C25A C26A C27A C28A 6.7(18) . . . . ?
C76A C26A C27A C32A -1.0(18) . . . . ?
C25A C26A C27A C32A -143.1(13) . . . . ?
C76A C26A C27A Lu1A 99.8(12) . . . . ?
C25A C26A C27A Lu1A -42.2(12) . . . . ?
C24A C23A C28A C27A -5(2) . . . . ?
C22A C23A C28A C27A -143.3(13) . . . . ?
Lu1A C23A C28A C27A -75.4(13) . . . . ?
C24A C23A C28A C29A 140.6(13) . . . . ?
C22A C23A C28A C29A 2.1(15) . . . . ?
Lu1A C23A C28A C29A 70.0(10) . . . . ?
C24A C23A C28A Lu1A 70.6(11) . . . . ?
C22A C23A C28A Lu1A -67.9(9) . . . . ?
C26A C27A C28A C23A -1(2) . . . . ?
C32A C27A C28A C23A 148.9(13) . . . . ?
Lu1A C27A C28A C23A 60.6(11) . . . . ?
C26A C27A C28A C29A -143.8(12) . . . . ?
C32A C27A C28A C29A 6.2(18) . . . . ?
Lu1A C27A C28A C29A -82.0(11) . . . . ?
C26A C27A C28A Lu1A -61.7(12) . . . . ?
C32A C27A C28A Lu1A 88.3(11) . . . . ?
C23A C28A C29A C55A -2.6(16) . . . . ?
C27A C28A C29A C55A 144.7(12) . . . . ?
Lu1A C28A C29A C55A 56.1(10) . . . . ?
C23A C28A C29A C30A -150.0(13) . . . . ?
C27A C28A C29A C30A -3(2) . . . . ?
Lu1A C28A C29A C30A -91.3(12) . . . . ?
C23A C28A C29A Lu1A -58.7(9) . . . . ?
C27A C28A C29A Lu1A 88.6(11) . . . . ?
C55A C29A C30A C54A 5.1(19) . . . . ?
C28A C29A C30A C54A 147.8(12) . . . . ?
Lu1A C29A C30A C54A 77.6(11) . . . . ?
C55A C29A C30A C31A -145.5(12) . . . . ?
C28A C29A C30A C31A -2.8(19) . . . . ?
Lu1A C29A C30A C31A -73.0(12) . . . . ?
C54A C30A C31A C32A -146.4(13) . . . . ?
C29A C30A C31A C32A 4.8(19) . . . . ?
C54A C30A C31A C35A -1.3(16) . . . . ?
C29A C30A C31A C35A 149.9(12) . . . . ?
C30A C31A C32A C33A 147.3(12) . . . . ?
C35A C31A C32A C33A -0.9(15) . . . . ?
C30A C31A C32A C27A -1(2) . . . . ?
C35A C31A C32A C27A -149.3(12) . . . . ?
C26A C27A C32A C31A 145.2(13) . . . . ?
C28A C27A C32A C31A -5(2) . . . . ?
Lu1A C27A C32A C31A 56.0(14) . . . . ?
C26A C27A C32A C33A 0.0(18) . . . . ?
C28A C27A C32A C33A -149.8(12) . . . . ?
Lu1A C27A C32A C33A -89.3(11) . . . . ?
C31A C32A C33A C77A -146.8(12) . . . . ?
C27A C32A C33A C77A 3.0(18) . . . . ?
C31A C32A C33A C34A 0.7(15) . . . . ?
C27A C32A C33A C34A 150.6(12) . . . . ?
C77A C33A C34A C39A -3(2) . . . . ?
C32A C33A C34A C39A -149.0(12) . . . . ?
C77A C33A C34A C35A 145.8(12) . . . . ?
C32A C33A C34A C35A -0.2(14) . . . . ?
C77A C33A C34A Lu2A 64.2(13) . . . . ?
C32A C33A C34A Lu2A -81.9(10) . . . . ?
C33A C34A C35A C36A -146.1(12) . . . . ?
C39A C34A C35A C36A 3.0(18) . . . . ?
Lu2A C34A C35A C36A -47.8(11) . . . . ?
C33A C34A C35A C31A -0.3(13) . . . . ?
C39A C34A C35A C31A 148.8(11) . . . . ?
Lu2A C34A C35A C31A 98.0(8) . . . . ?
C33A C34A C35A Lu2A -98.2(9) . . . . ?
C39A C34A C35A Lu2A 50.8(10) . . . . ?
C32A C31A C35A C36A 145.6(11) . . . . ?
C30A C31A C35A C36A -3.0(17) . . . . ?
C32A C31A C35A C34A 0.7(14) . . . . ?
C30A C31A C35A C34A -147.9(11) . . . . ?
C32A C31A C35A Lu2A 72.5(11) . . . . ?
C30A C31A C35A Lu2A -76.1(11) . . . . ?
C34A C35A C36A C37A -5.3(18) . . . . ?
C31A C35A C36A C37A -144.9(12) . . . . ?
Lu2A C35A C36A C37A -53.3(10) . . . . ?
C34A C35A C36A C50A 143.8(11) . . . . ?
C31A C35A C36A C50A 4.1(15) . . . . ?
Lu2A C35A C36A C50A 95.8(9) . . . . ?
C34A C35A C36A Lu2A 48.0(11) . . . . ?
C31A C35A C36A Lu2A -91.7(10) . . . . ?
C35A C36A C37A C49A 139.9(11) . . . . ?
C50A C36A C37A C49A -8.4(15) . . . . ?
Lu2A C36A C37A C49A 79.3(10) . . . . ?
C35A C36A C37A C38A 1.2(18) . . . . ?
C50A C36A C37A C38A -147.1(11) . . . . ?
Lu2A C36A C37A C38A -59.4(10) . . . . ?
C35A C36A C37A Lu2A 60.6(11) . . . . ?
C50A C36A C37A Lu2A -87.7(9) . . . . ?
C36A C37A C38A C43A 139.0(12) . . . . ?
C49A C37A C38A C43A -4.3(13) . . . . ?
Lu2A C37A C38A C43A 72.8(9) . . . . ?
C36A C37A C38A C39A 5.1(18) . . . . ?
C49A C37A C38A C39A -138.1(11) . . . . ?
Lu2A C37A C38A C39A -61.0(10) . . . . ?
C36A C37A C38A Lu2A 66.2(11) . . . . ?
C49A C37A C38A Lu2A -77.1(8) . . . . ?
C33A C34A C39A C40A 2.0(17) . . . . ?
C35A C34A C39A C40A -142.5(12) . . . . ?
Lu2A C34A C39A C40A -85.3(10) . . . . ?
C33A C34A C39A C38A 147.9(12) . . . . ?
C35A C34A C39A C38A 3.4(17) . . . . ?
Lu2A C34A C39A C38A 60.5(10) . . . . ?
C33A C34A C39A Lu2A 87.4(12) . . . . ?
C35A C34A C39A Lu2A -57.2(11) . . . . ?
C43A C38A C39A C40A 7.6(19) . . . . ?
C37A C38A C39A C40A 136.6(12) . . . . ?
Lu2A C38A C39A C40A 76.2(11) . . . . ?
C43A C38A C39A C34A -136.1(12) . . . . ?
C37A C38A C39A C34A -7.1(17) . . . . ?
Lu2A C38A C39A C34A -67.4(10) . . . . ?
C43A C38A C39A Lu2A -68.6(11) . . . . ?
C37A C38A C39A Lu2A 60.3(10) . . . . ?
C34A C39A C40A C78A -2.3(18) . . . . ?
C38A C39A C40A C78A -147.3(13) . . . . ?
Lu2A C39A C40A C78A -82.5(12) . . . . ?
C34A C39A C40A C41A 142.7(12) . . . . ?
C38A C39A C40A C41A -2.4(19) . . . . ?
Lu2A C39A C40A C41A 62.5(12) . . . . ?
C34A C39A C40A Lu2A 80.2(10) . . . . ?
C38A C39A C40A Lu2A -64.9(10) . . . . ?
C39A C40A C41A C72A -150.9(12) . . . . ?
C78A C40A C41A C72A -1.0(14) . . . . ?
Lu2A C40A C41A C72A -100.6(9) . . . . ?
C39A C40A C41A C42A -3.5(19) . . . . ?
C78A C40A C41A C42A 146.4(12) . . . . ?
Lu2A C40A C41A C42A 46.8(12) . . . . ?
C3A C2A C42A C43A -147.9(13) . . . . ?
C1A C2A C42A C43A 1(2) . . . . ?
C3A C2A C42A C41A -1(2) . . . . ?
C1A C2A C42A C41A 148.6(13) . . . . ?
C3A C2A C42A Lu2A -86.5(14) . . . . ?
C1A C2A C42A Lu2A 62.6(15) . . . . ?
C72A C41A C42A C2A -2.5(19) . . . . ?
C40A C41A C42A C2A -143.6(13) . . . . ?
C72A C41A C42A C43A 145.0(13) . . . . ?
C40A C41A C42A C43A 4.0(19) . . . . ?
C72A C41A C42A Lu2A 96.3(13) . . . . ?
C40A C41A C42A Lu2A -44.7(11) . . . . ?
C2A C42A C43A C38A 146.9(14) . . . . ?
C41A C42A C43A C38A 2(2) . . . . ?
Lu2A C42A C43A C38A 61.0(12) . . . . ?
C2A C42A C43A C44A 5(2) . . . . ?
C41A C42A C43A C44A -140.0(14) . . . . ?
Lu2A C42A C43A C44A -80.5(11) . . . . ?
C2A C42A C43A Lu2A 85.9(13) . . . . ?
C41A C42A C43A Lu2A -59.5(12) . . . . ?
C39A C38A C43A C42A -7(2) . . . . ?
C37A C38A C43A C42A -141.7(13) . . . . ?
Lu2A C38A C43A C42A -73.3(13) . . . . ?
C39A C38A C43A C44A 137.9(12) . . . . ?
C37A C38A C43A C44A 3.5(14) . . . . ?
Lu2A C38A C43A C44A 71.9(9) . . . . ?
C39A C38A C43A Lu2A 65.9(10) . . . . ?
C37A C38A C43A Lu2A -68.4(8) . . . . ?
C42A C43A C44A C49A 145.7(12) . . . . ?
C38A C43A C44A C49A -1.5(15) . . . . ?
Lu2A C43A C44A C49A 59.9(10) . . . . ?
C42A C43A C44A C45A -8(2) . . . . ?
C38A C43A C44A C45A -154.8(12) . . . . ?
Lu2A C43A C44A C45A -93.4(12) . . . . ?
C42A C43A C44A Lu2A 85.8(11) . . . . ?
C38A C43A C44A Lu2A -61.4(9) . . . . ?
C5A C1A C45A C44A 145.2(14) . . . . ?
C2A C1A C45A C44A 3.1(19) . . . . ?
C5A C1A C45A C46A -1.4(19) . . . . ?
C2A C1A C45A C46A -143.6(13) . . . . ?
C49A C44A C45A C1A -146.4(13) . . . . ?
C43A C44A C45A C1A 3(2) . . . . ?
Lu2A C44A C45A C1A -66.9(13) . . . . ?
C49A C44A C45A C46A -0.6(19) . . . . ?
C43A C44A C45A C46A 149.1(12) . . . . ?
Lu2A C44A C45A C46A 78.9(11) . . . . ?
C1A C45A C46A C47A 147.7(12) . . . . ?
C44A C45A C46A C47A 0.6(18) . . . . ?
C1A C45A C46A C67A 0.4(19) . . . . ?
C44A C45A C46A C67A -146.7(13) . . . . ?
C67A C46A C47A C63A 1.3(15) . . . . ?
C45A C46A C47A C63A -149.2(12) . . . . ?
C67A C46A C47A C48A 145.9(12) . . . . ?
C45A C46A C47A C48A -4.7(19) . . . . ?
C63A C47A C48A C51A -1.8(16) . . . . ?
C46A C47A C48A C51A -141.9(12) . . . . ?
C63A C47A C48A C49A 148.4(11) . . . . ?
C46A C47A C48A C49A 8.3(18) . . . . ?
C45A C44A C49A C37A 151.3(12) . . . . ?
C43A C44A C49A C37A -1.3(15) . . . . ?
Lu2A C44A C49A C37A 54.1(8) . . . . ?
C45A C44A C49A C48A 4.4(19) . . . . ?
C43A C44A C49A C48A -148.2(11) . . . . ?
Lu2A C44A C49A C48A -92.8(11) . . . . ?
C45A C44A C49A Lu2A 97.2(12) . . . . ?
C43A C44A C49A Lu2A -55.4(9) . . . . ?
C36A C37A C49A C44A -140.7(11) . . . . ?
C38A C37A C49A C44A 3.4(14) . . . . ?
Lu2A C37A C49A C44A -62.6(10) . . . . ?
C36A C37A C49A C48A 5.7(16) . . . . ?
C38A C37A C49A C48A 149.8(11) . . . . ?
Lu2A C37A C49A C48A 83.9(10) . . . . ?
C36A C37A C49A Lu2A -78.2(10) . . . . ?
C38A C37A C49A Lu2A 66.0(7) . . . . ?
C47A C48A C49A C44A -7.9(17) . . . . ?
C51A C48A C49A C44A 142.4(12) . . . . ?
C47A C48A C49A C37A -150.8(11) . . . . ?
C51A C48A C49A C37A -0.4(16) . . . . ?
C47A C48A C49A Lu2A -87.4(11) . . . . ?
C51A C48A C49A Lu2A 62.9(10) . . . . ?
C37A C36A C50A C51A 6.5(16) . . . . ?
C35A C36A C50A C51A -143.2(11) . . . . ?
Lu2A C36A C50A C51A -60.0(12) . . . . ?
C37A C36A C50A C54A 148.5(11) . . . . ?
C35A C36A C50A C54A -1.2(15) . . . . ?
Lu2A C36A C50A C54A 81.9(11) . . . . ?
C54A C50A C51A C52A 1.3(13) . . . . ?
C36A C50A C51A C52A 147.7(11) . . . . ?
C54A C50A C51A C48A -147.9(10) . . . . ?
C36A C50A C51A C48A -1.4(16) . . . . ?
C47A C48A C51A C50A 147.9(11) . . . . ?
C49A C48A C51A C50A -1.6(16) . . . . ?
C47A C48A C51A C52A 1.6(16) . . . . ?
C49A C48A C51A C52A -147.9(11) . . . . ?
C50A C51A C52A C53A 0.2(13) . . . . ?
C48A C51A C52A C53A 148.8(10) . . . . ?
C50A C51A C52A C62A -147.4(10) . . . . ?
C48A C51A C52A C62A 1.1(16) . . . . ?
C51A C52A C53A C54A -1.6(12) . . . . ?
C62A C52A C53A C54A 144.6(11) . . . . ?
C51A C52A C53A C56A -146.6(11) . . . . ?
C62A C52A C53A C56A -0.4(18) . . . . ?
C29A C30A C54A C53A -5.4(18) . . . . ?
C31A C30A C54A C53A 145.3(12) . . . . ?
C29A C30A C54A C50A -146.5(12) . . . . ?
C31A C30A C54A C50A 4.2(17) . . . . ?
C52A C53A C54A C30A -144.8(11) . . . . ?
C56A C53A C54A C30A 0.7(18) . . . . ?
C52A C53A C54A C50A 2.3(12) . . . . ?
C56A C53A C54A C50A 147.9(11) . . . . ?
C51A C50A C54A C30A 144.4(11) . . . . ?
C36A C50A C54A C30A -3.0(17) . . . . ?
C51A C50A C54A C53A -2.1(11) . . . . ?
C36A C50A C54A C53A -149.6(10) . . . . ?
C30A C29A C55A C22A 149.6(12) . . . . ?
C28A C29A C55A C22A 2.0(16) . . . . ?
Lu1A C29A C55A C22A 57.0(9) . . . . ?
C30A C29A C55A C56A 0.0(18) . . . . ?
C28A C29A C55A C56A -147.6(11) . . . . ?
Lu1A C29A C55A C56A -92.6(11) . . . . ?
C30A C29A C55A Lu1A 92.6(11) . . . . ?
C28A C29A C55A Lu1A -54.9(10) . . . . ?
C21A C22A C55A C29A -140.6(13) . . . . ?
C23A C22A C55A C29A -0.8(16) . . . . ?
Lu1A C22A C55A C29A -67.7(11) . . . . ?
C21A C22A C55A C56A 8.0(19) . . . . ?
C23A C22A C55A C56A 147.8(12) . . . . ?
Lu1A C22A C55A C56A 80.9(12) . . . . ?
C21A C22A C55A Lu1A -72.9(11) . . . . ?
C23A C22A C55A Lu1A 66.9(9) . . . . ?
C52A C53A C56A C57A -3.7(16) . . . . ?
C54A C53A C56A C57A -145.8(11) . . . . ?
C52A C53A C56A C55A 146.6(12) . . . . ?
C54A C53A C56A C55A 4.4(17) . . . . ?
C29A C55A C56A C57A 144.7(12) . . . . ?
C22A C55A C56A C57A -1.5(19) . . . . ?
Lu1A C55A C56A C57A 61.3(12) . . . . ?
C29A C55A C56A C53A -4.8(17) . . . . ?
C22A C55A C56A C53A -151.0(12) . . . . ?
Lu1A C55A C56A C53A -88.2(11) . . . . ?
C53A C56A C57A C61A 4.5(16) . . . . ?
C55A C56A C57A C61A -145.9(12) . . . . ?
C53A C56A C57A C58A 147.4(12) . . . . ?
C55A C56A C57A C58A -3.0(18) . . . . ?
C61A C57A C58A C21A 147.9(13) . . . . ?
C56A C57A C58A C21A 1(2) . . . . ?
C61A C57A C58A C59A -0.4(15) . . . . ?
C56A C57A C58A C59A -147.3(12) . . . . ?
C20A C21A C58A C57A -142.7(13) . . . . ?
C22A C21A C58A C57A 6(2) . . . . ?
Lu1A C21A C58A C57A -61.2(14) . . . . ?
C20A C21A C58A C59A 1(2) . . . . ?
C22A C21A C58A C59A 149.4(13) . . . . ?
Lu1A C21A C58A C59A 82.6(13) . . . . ?
C57A C58A C59A C15A 146.2(12) . . . . ?
C21A C58A C59A C15A -3(2) . . . . ?
C57A C58A C59A C60A 0.2(15) . . . . ?
C21A C58A C59A C60A -149.3(12) . . . . ?
C16A C15A C59A C58A 5.7(18) . . . . ?
C14A C15A C59A C58A -147.1(13) . . . . ?
C16A C15A C59A C60A 148.3(12) . . . . ?
C14A C15A C59A C60A -4.5(17) . . . . ?
C58A C59A C60A C65A 147.4(13) . . . . ?
C15A C59A C60A C65A 0.6(19) . . . . ?
C58A C59A C60A C61A 0.1(14) . . . . ?
C15A C59A C60A C61A -146.7(12) . . . . ?
C58A C57A C61A C62A -146.6(12) . . . . ?
C56A C57A C61A C62A -1.2(17) . . . . ?
C58A C57A C61A C60A 0.4(15) . . . . ?
C56A C57A C61A C60A 145.9(11) . . . . ?
C65A C60A C61A C57A -148.1(12) . . . . ?
C59A C60A C61A C57A -0.3(14) . . . . ?
C65A C60A C61A C62A -0.3(18) . . . . ?
C59A C60A C61A C62A 147.5(12) . . . . ?
C57A C61A C62A C63A 145.8(12) . . . . ?
C60A C61A C62A C63A 2.5(18) . . . . ?
C57A C61A C62A C52A -3.0(16) . . . . ?
C60A C61A C62A C52A -146.2(11) . . . . ?
C53A C52A C62A C61A 3.8(17) . . . . ?
C51A C52A C62A C61A 145.4(11) . . . . ?
C53A C52A C62A C63A -145.3(12) . . . . ?
C51A C52A C62A C63A -3.7(16) . . . . ?
C46A C47A C63A C62A 145.5(11) . . . . ?
C48A C47A C63A C62A -0.9(17) . . . . ?
C46A C47A C63A C64A -0.9(14) . . . . ?
C48A C47A C63A C64A -147.3(11) . . . . ?
C61A C62A C63A C47A -144.5(12) . . . . ?
C52A C62A C63A C47A 3.5(16) . . . . ?
C61A C62A C63A C64A -1.3(17) . . . . ?
C52A C62A C63A C64A 146.7(11) . . . . ?
C47A C63A C64A C65A 145.4(12) . . . . ?
C62A C63A C64A C65A -2.3(19) . . . . ?
C47A C63A C64A C67A 0.2(14) . . . . ?
C62A C63A C64A C67A -147.4(12) . . . . ?
C67A C64A C65A C60A 145.4(13) . . . . ?
C63A C64A C65A C60A 4.4(18) . . . . ?
C67A C64A C65A C66A -5(2) . . . . ?
C63A C64A C65A C66A -145.7(12) . . . . ?
C61A C60A C65A C64A -3.1(18) . . . . ?
C59A C60A C65A C64A -145.5(12) . . . . ?
C61A C60A C65A C66A 147.2(12) . . . . ?
C59A C60A C65A C66A 4.8(19) . . . . ?
C6A C7A C66A C14A -140.4(12) . . . . ?
C8A C7A C66A C14A -0.1(15) . . . . ?
Lu3A C7A C66A C14A -65.4(10) . . . . ?
C6A C7A C66A C65A 5.4(19) . . . . ?
C8A C7A C66A C65A 145.8(12) . . . . ?
Lu3A C7A C66A C65A 80.5(12) . . . . ?
C6A C7A C66A Lu3A -75.1(11) . . . . ?
C8A C7A C66A Lu3A 65.3(9) . . . . ?
C15A C14A C66A C7A 150.0(13) . . . . ?
C13A C14A C66A C7A 0.0(15) . . . . ?
Lu3A C14A C66A C7A 55.3(9) . . . . ?
C15A C14A C66A C65A 2.1(19) . . . . ?
C13A C14A C66A C65A -147.9(11) . . . . ?
Lu3A C14A C66A C65A -92.6(11) . . . . ?
C15A C14A C66A Lu3A 94.7(12) . . . . ?
C13A C14A C66A Lu3A -55.2(9) . . . . ?
C64A C65A C66A C7A 0(2) . . . . ?
C60A C65A C66A C7A -149.5(13) . . . . ?
C64A C65A C66A C14A 143.9(13) . . . . ?
C60A C65A C66A C14A -5.9(18) . . . . ?
C64A C65A C66A Lu3A 62.4(13) . . . . ?
C60A C65A C66A Lu3A -87.5(11) . . . . ?
C47A C46A C67A C6A -148.9(13) . . . . ?
C45A C46A C67A C6A 1(2) . . . . ?
C47A C46A C67A C64A -1.2(15) . . . . ?
C45A C46A C67A C64A 148.2(13) . . . . ?
C7A C6A C67A C46A 145.9(14) . . . . ?
C5A C6A C67A C46A -0.5(19) . . . . ?
Lu3A C6A C67A C46A 78.7(14) . . . . ?
C7A C6A C67A C64A 3(2) . . . . ?
C5A C6A C67A C64A -143.5(13) . . . . ?
Lu3A C6A C67A C64A -64.3(13) . . . . ?
C65A C64A C67A C46A -145.6(13) . . . . ?
C63A C64A C67A C46A 0.6(14) . . . . ?
C65A C64A C67A C6A 3(2) . . . . ?
C63A C64A C67A C6A 149.3(12) . . . . ?
C12A C11A C68A C69A -145.6(10) . . . . ?
C10A C11A C68A C69A -0.5(12) . . . . ?
C12A C11A C68A C80A 2.2(16) . . . . ?
C10A C11A C68A C80A 147.3(10) . . . . ?
C80A C68A C69A C74A -2.4(16) . . . . ?
C11A C68A C69A C74A 145.0(10) . . . . ?
C80A C68A C69A C70A -147.3(10) . . . . ?
C11A C68A C69A C70A 0.1(12) . . . . ?
C9A C10A C70A C71A 7.3(19) . . . . ?
C11A C10A C70A C71A -145.6(11) . . . . ?
Lu3A C10A C70A C71A -52.9(14) . . . . ?
C9A C10A C70A C69A 152.2(10) . . . . ?
C11A C10A C70A C69A -0.7(11) . . . . ?
Lu3A C10A C70A C69A 92.0(8) . . . . ?
C68A C69A C70A C71A 146.5(11) . . . . ?
C74A C69A C70A C71A 1.0(16) . . . . ?
C68A C69A C70A C10A 0.4(12) . . . . ?
C74A C69A C70A C10A -145.1(11) . . . . ?
C10A C70A C71A C3A -5.5(18) . . . . ?
C69A C70A C71A C3A -145.9(11) . . . . ?
C10A C70A C71A C72A 145.0(12) . . . . ?
C69A C70A C71A C72A 4.6(16) . . . . ?
C4A C3A C71A C70A 0.8(18) . . . . ?
C2A C3A C71A C70A 146.0(13) . . . . ?
C4A C3A C71A C72A -150.0(13) . . . . ?
C2A C3A C71A C72A -4.9(19) . . . . ?
C42A C41A C72A C73A -143.9(13) . . . . ?
C40A C41A C72A C73A 0.9(15) . . . . ?
C42A C41A C72A C71A 2(2) . . . . ?
C40A C41A C72A C71A 146.5(12) . . . . ?
C70A C71A C72A C73A -5.2(16) . . . . ?
C3A C71A C72A C73A 144.4(12) . . . . ?
C70A C71A C72A C41A -147.6(12) . . . . ?
C3A C71A C72A C41A 2.1(19) . . . . ?
C41A C72A C73A C74A 145.8(11) . . . . ?
C71A C72A C73A C74A 0.3(17) . . . . ?
C41A C72A C73A C78A -0.5(15) . . . . ?
C71A C72A C73A C78A -146.0(11) . . . . ?
C72A C73A C74A C75A -146.9(11) . . . . ?
C78A C73A C74A C75A -5.1(17) . . . . ?
C72A C73A C74A C69A 5.2(16) . . . . ?
C78A C73A C74A C69A 147.0(11) . . . . ?
C68A C69A C74A C75A 6.2(16) . . . . ?
C70A C69A C74A C75A 147.1(11) . . . . ?
C68A C69A C74A C73A -146.6(11) . . . . ?
C70A C69A C74A C73A -5.8(16) . . . . ?
C73A C74A C75A C79A 146.5(12) . . . . ?
C69A C74A C75A C79A -6.1(16) . . . . ?
C73A C74A C75A C76A 3.7(17) . . . . ?
C69A C74A C75A C76A -148.9(11) . . . . ?
C27A C26A C76A C77A -1(2) . . . . ?
C25A C26A C76A C77A 144.9(12) . . . . ?
C27A C26A C76A C75A -145.3(11) . . . . ?
C25A C26A C76A C75A 0.6(14) . . . . ?
C79A C75A C76A C77A -146.5(12) . . . . ?
C74A C75A C76A C77A 1.5(18) . . . . ?
C79A C75A C76A C26A -0.9(14) . . . . ?
C74A C75A C76A C26A 147.0(12) . . . . ?
C26A C76A C77A C33A 4(2) . . . . ?
C75A C76A C77A C33A 143.9(12) . . . . ?
C26A C76A C77A C78A -145.2(13) . . . . ?
C75A C76A C77A C78A -5.3(18) . . . . ?
C34A C33A C77A C76A -147.2(13) . . . . ?
C32A C33A C77A C76A -4.9(18) . . . . ?
C34A C33A C77A C78A 3.5(18) . . . . ?
C32A C33A C77A C78A 145.8(12) . . . . ?
C39A C40A C78A C77A 3(2) . . . . ?
C41A C40A C78A C77A -145.9(12) . . . . ?
Lu2A C40A C78A C77A -57.4(13) . . . . ?
C39A C40A C78A C73A 149.9(12) . . . . ?
C41A C40A C78A C73A 0.7(14) . . . . ?
Lu2A C40A C78A C73A 89.2(9) . . . . ?
C76A C77A C78A C40A 147.0(12) . . . . ?
C33A C77A C78A C40A -3.7(18) . . . . ?
C76A C77A C78A C73A 3.9(17) . . . . ?
C33A C77A C78A C73A -146.8(11) . . . . ?
C72A C73A C78A C40A -0.2(14) . . . . ?
C74A C73A C78A C40A -146.7(11) . . . . ?
C72A C73A C78A C77A 147.8(11) . . . . ?
C74A C73A C78A C77A 1.3(17) . . . . ?
C74A C75A C79A C25A -145.9(11) . . . . ?
C76A C75A C79A C25A 0.9(14) . . . . ?
C74A C75A C79A C80A 2.1(16) . . . . ?
C76A C75A C79A C80A 148.9(10) . . . . ?
C26A C25A C79A C75A -0.6(14) . . . . ?
C24A C25A C79A C75A 151.1(12) . . . . ?
Lu1A C25A C79A C75A 91.0(10) . . . . ?
C26A C25A C79A C80A -147.1(11) . . . . ?
C24A C25A C79A C80A 4.5(19) . . . . ?
Lu1A C25A C79A C80A -55.6(13) . . . . ?
C69A C68A C80A C18A 145.1(10) . . . . ?
C11A C68A C80A C18A 0.9(15) . . . . ?
C69A C68A C80A C79A -1.8(15) . . . . ?
C11A C68A C80A C79A -146.0(10) . . . . ?
C17A C18A C80A C68A -2.6(15) . . . . ?
C19A C18A C80A C68A -147.0(11) . . . . ?
C17A C18A C80A C79A 145.6(11) . . . . ?
C19A C18A C80A C79A 1.2(16) . . . . ?
C75A C79A C80A C68A 2.0(15) . . . . ?
C25A C79A C80A C68A 145.7(12) . . . . ?
C75A C79A C80A C18A -146.3(11) . . . . ?
C25A C79A C80A C18A -2.6(17) . . . . ?
C4P N1P C1P C20P -178.8(11) . . . . ?
Ni1P N1P C1P C20P -0.9(16) . . . . ?
C4P N1P C1P C2P 1.3(12) . . . . ?
Ni1P N1P C1P C2P 179.2(7) . . . . ?
N1P C1P C2P C3P 0.0(12) . . . . ?
C20P C1P C2P C3P -179.9(10) . . . . ?
N1P C1P C2P C21P -176.6(10) . . . . ?
C20P C1P C2P C21P 3.6(17) . . . . ?
C1P C2P C3P C4P -1.3(12) . . . . ?
C21P C2P C3P C4P 175.3(10) . . . . ?
C1P C2P C3P C23P -179.8(10) . . . . ?
C21P C2P C3P C23P -3.3(19) . . . . ?
C1P N1P C4P C5P 176.7(11) . . . . ?
Ni1P N1P C4P C5P -1.3(16) . . . . ?
C1P N1P C4P C3P -2.1(12) . . . . ?
Ni1P N1P C4P C3P 180.0(7) . . . . ?
C2P C3P C4P C5P -176.7(11) . . . . ?
C23P C3P C4P C5P 1.9(18) . . . . ?
C2P C3P C4P N1P 2.1(12) . . . . ?
C23P C3P C4P N1P -179.3(9) . . . . ?
N1P C4P C5P C6P -1.4(19) . . . . ?
C3P C4P C5P C6P 177.2(10) . . . . ?
C4P C5P C6P N2P 3.1(18) . . . . ?
C4P C5P C6P C7P -177.0(11) . . . . ?
C9P N2P C6P C5P 179.6(10) . . . . ?
Ni1P N2P C6P C5P -2.0(15) . . . . ?
C9P N2P C6P C7P -0.4(12) . . . . ?
Ni1P N2P C6P C7P 178.1(7) . . . . ?
C5P C6P C7P C8P -179.8(10) . . . . ?
N2P C6P C7P C8P 0.1(12) . . . . ?
C5P C6P C7P C25P 3.8(18) . . . . ?
N2P C6P C7P C25P -176.3(9) . . . . ?
C6P C7P C8P C9P 0.2(12) . . . . ?
C25P C7P C8P C9P 176.4(10) . . . . ?
C6P C7P C8P C27P -175.7(10) . . . . ?
C25P C7P C8P C27P 0.5(18) . . . . ?
C6P N2P C9P C10P 179.8(10) . . . . ?
Ni1P N2P C9P C10P 1.4(15) . . . . ?
C6P N2P C9P C8P 0.5(12) . . . . ?
Ni1P N2P C9P C8P -177.9(7) . . . . ?
C7P C8P C9P N2P -0.5(13) . . . . ?
C27P C8P C9P N2P 175.5(10) . . . . ?
C7P C8P C9P C10P -179.8(10) . . . . ?
C27P C8P C9P C10P -3.8(17) . . . . ?
N2P C9P C10P C11P -2.6(17) . . . . ?
C8P C9P C10P C11P 176.7(10) . . . . ?
C14P N3P C11P C10P -179.6(11) . . . . ?
Ni1P N3P C11P C10P -2.5(16) . . . . ?
C14P N3P C11P C12P -0.8(12) . . . . ?
Ni1P N3P C11P C12P 176.4(7) . . . . ?
C9P C10P C11P N3P 3.2(18) . . . . ?
C9P C10P C11P C12P -175.6(10) . . . . ?
N3P C11P C12P C13P -0.1(12) . . . . ?
C10P C11P C12P C13P 178.8(10) . . . . ?
N3P C11P C12P C29P -178.8(10) . . . . ?
C10P C11P C12P C29P 0.2(17) . . . . ?
C11P C12P C13P C14P 0.9(12) . . . . ?
C29P C12P C13P C14P 179.5(10) . . . . ?
C11P C12P C13P C31P -178.3(10) . . . . ?
C29P C12P C13P C31P 0(2) . . . . ?
C11P N3P C14P C15P 178.0(11) . . . . ?
Ni1P N3P C14P C15P 0.9(16) . . . . ?
C11P N3P C14P C13P 1.3(12) . . . . ?
Ni1P N3P C14P C13P -175.8(7) . . . . ?
C12P C13P C14P C15P -178.2(11) . . . . ?
C31P C13P C14P C15P 1.1(17) . . . . ?
C12P C13P C14P N3P -1.4(12) . . . . ?
C31P C13P C14P N3P 177.8(9) . . . . ?
N3P C14P C15P C16P -1.5(19) . . . . ?
C13P C14P C15P C16P 174.7(10) . . . . ?
C14P C15P C16P N4P 0.5(18) . . . . ?
C14P C15P C16P C17P -176.0(12) . . . . ?
C19P N4P C16P C15P -177.8(11) . . . . ?
Ni1P N4P C16P C15P 1.0(16) . . . . ?
C19P N4P C16P C17P -0.8(12) . . . . ?
Ni1P N4P C16P C17P 178.0(8) . . . . ?
C15P C16P C17P C18P 176.3(11) . . . . ?
N4P C16P C17P C18P -0.6(13) . . . . ?
C15P C16P C17P C33P 0.4(18) . . . . ?
N4P C16P C17P C33P -176.5(10) . . . . ?
C16P C17P C18P C19P 1.6(12) . . . . ?
C33P C17P C18P C19P 177.3(11) . . . . ?
C16P C17P C18P C35P -176.7(11) . . . . ?
C33P C17P C18P C35P -1(2) . . . . ?
C16P N4P C19P C20P 179.2(10) . . . . ?
Ni1P N4P C19P C20P 0.4(16) . . . . ?
C16P N4P C19P C18P 1.9(12) . . . . ?
Ni1P N4P C19P C18P -177.0(7) . . . . ?
C17P C18P C19P C20P -179.7(10) . . . . ?
C35P C18P C19P C20P -1.3(18) . . . . ?
C17P C18P C19P N4P -2.3(13) . . . . ?
C35P C18P C19P N4P 176.1(10) . . . . ?
N4P C19P C20P C1P 0.7(17) . . . . ?
C18P C19P C20P C1P 177.7(11) . . . . ?
N1P C1P C20P C19P -0.4(18) . . . . ?
C2P C1P C20P C19P 179.5(10) . . . . ?
C3P C2P C21P C22P -92.7(13) . . . . ?
C1P C2P C21P C22P 83.2(13) . . . . ?
C2P C3P C23P C24P 90.3(14) . . . . ?
C4P C3P C23P C24P -88.0(13) . . . . ?
C8P C7P C25P C26P -94.8(13) . . . . ?
C6P C7P C25P C26P 80.8(13) . . . . ?
C7P C8P C27P C28P 96.9(12) . . . . ?
C9P C8P C27P C28P -78.2(13) . . . . ?
C13P C12P C29P C30P -107.5(12) . . . . ?
C11P C12P C29P C30P 70.8(13) . . . . ?
C12P C13P C31P C32P 100.5(14) . . . . ?
C14P C13P C31P C32P -78.6(13) . . . . ?
C18P C17P C33P C34P -99.4(13) . . . . ?
C16P C17P C33P C34P 75.7(14) . . . . ?
C17P C18P C35P C36P 95.2(14) . . . . ?
C19P C18P C35P C36P -82.8(13) . . . . ?
C6S C1S C2S C3S 0(2) . . . . ?
C1S C2S C3S C4S -2(2) . . . . ?
C2S C3S C4S C5S 3(2) . . . . ?
C3S C4S C5S C6S 0(2) . . . . ?
C4S C5S C6S C1S -2(2) . . . . ?
C2S C1S C6S C5S 2(2) . . . . ?
C12S C7S C8S C9S -9(3) . . . . ?
C7S C8S C9S C10S 6(3) . . . . ?
C8S C9S C10S C11S -6(3) . . . . ?
C9S C10S C11S C12S 9(4) . . . . ?
C10S C11S C12S C7S -13(4) . . . . ?
C8S C7S C12S C11S 12(4) . . . . ?

_refine_diff_density_max         2.642
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.237

####################################################################### 
# 
# 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_lu3n@c80-220k
_database_code_depnum_ccdc_archive 'CCDC 1947142'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_lu3n@c80-220k       
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_lu3n@c80-220k       
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_lu3n@c80-220k       
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_vrf_PLAT973_lu3n@c80-220k       
;
PROBLEM: Calculated positive residual density
RESPONSE: This is caused by the diorder of the encapsulated Lu ions at high
temperature
;
_vrf_PLAT084_lu3n@c80-220k       
;
PROBLEM: High wR2 value
RESPONSE: This is caused by the diorder of the encapsulated Lu ions at high
temperature
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Lu3N@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Lu3N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Lu3 N5 Ni'
_chemical_formula_weight         2247.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.780(3)
_cell_length_b                   15.480(3)
_cell_length_c                   17.860(4)
_cell_angle_alpha                81.20(3)
_cell_angle_beta                 74.11(3)
_cell_angle_gamma                86.20(3)
_cell_volume                     3882.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    40289
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40289
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.803
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_full        30.647
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             10914
_reflns_number_gt                6459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10914
_refine_ls_number_parameters     1320
_refine_ls_number_restraints     1165
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_gt           0.1576
_refine_ls_wR_factor_ref         0.4704
_refine_ls_wR_factor_gt          0.3972
_refine_ls_goodness_of_fit_ref   1.694
_refine_ls_restrained_S_all      1.768
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Lu1A Lu 0.4408(7) 0.8626(6) 0.8256(6) 0.095(2) Uani 0.3104(19) 1 d . U P A 11
Lu2A Lu 0.5549(5) 0.7677(5) 0.6558(3) 0.1002(16) Uani 0.3104(19) 1 d . U P A 11
Lu3A Lu 0.6705(4) 0.7581(5) 0.8025(3) 0.0953(15) Uani 0.3104(19) 1 d . U P A 11
N1 N 0.5544(7) 0.7910(6) 0.7645(6) 0.020(2) Uani 1 1 d . U . A 11
Lu1B Lu 0.4410(6) 0.8765(6) 0.7689(6) 0.146(2) Uani 0.2812(19) 1 d . U P B 2
Lu2B Lu 0.6087(5) 0.7949(5) 0.6455(3) 0.0969(17) Uani 0.2812(19) 1 d . U P B 2
Lu3B Lu 0.6270(6) 0.7093(5) 0.8286(4) 0.0935(17) Uani 0.2812(19) 1 d . U P B 2
Lu2C Lu 0.5868(7) 0.7193(6) 0.6790(5) 0.115(2) Uani 0.210(3) 1 d . U P C 3
Lu3C Lu 0.5831(13) 0.7369(12) 0.8590(9) 0.099(3) Uani 0.111(3) 1 d . U P C 3
Lu1C Lu 0.5021(10) 0.9078(9) 0.7890(9) 0.125(3) Uani 0.141(3) 1 d . U P C 3
Lu3D Lu 0.5888(12) 0.6738(9) 0.8068(10) 0.099(3) Uani 0.104(3) 1 d . U P D 4
Lu2D Lu 0.6448(11) 0.8370(10) 0.6657(9) 0.129(4) Uani 0.127(3) 1 d . U P D 4
Lu1D Lu 0.4419(9) 0.8347(8) 0.8264(9) 0.135(3) Uani 0.267(3) 1 d . U P D 4
Lu3E Lu 0.6236(12) 0.7982(11) 0.8434(9) 0.085(3) Uani 0.093(3) 1 d . U P E 5
Lu2F Lu 0.5697(15) 0.6682(14) 0.7488(15) 0.109(7) Uiso 0.071(3) 1 d . . P F 6
Lu3F Lu 0.6618(15) 0.8388(15) 0.7916(15) 0.142(7) Uiso 0.100(3) 1 d . . P F 6
C1A C 0.781(2) 0.6541(15) 0.6548(14) 0.117(5) Uani 1 1 d D U . G 1
C2A C 0.797(2) 0.7384(15) 0.6094(17) 0.123(5) Uani 1 1 d D U . G 1
C3A C 0.8358(19) 0.7987(17) 0.6479(17) 0.118(5) Uani 1 1 d D U . G 1
C4A C 0.837(2) 0.7473(19) 0.7264(18) 0.119(5) Uani 1 1 d D U . G 1
C5A C 0.812(2) 0.6593(17) 0.7276(18) 0.128(5) Uani 1 1 d D U . G 1
C6A C 0.760(2) 0.608(2) 0.7975(18) 0.129(5) Uani 1 1 d D U . G 1
C7A C 0.757(2) 0.6532(18) 0.8616(19) 0.119(5) Uani 1 1 d D U . G 1
C8A C 0.7812(19) 0.7423(19) 0.8634(19) 0.112(4) Uani 1 1 d D U . G 1
C9A C 0.819(2) 0.800(2) 0.788(2) 0.112(4) Uani 1 1 d . U . G 1
C10A C 0.806(2) 0.874(2) 0.774(2) 0.110(4) Uani 1 1 d . U . G 1
C11A C 0.740(2) 0.9192(19) 0.840(2) 0.102(4) Uani 1 1 d . U . G 1
C12A C 0.689(2) 0.875(2) 0.9101(19) 0.101(4) Uani 1 1 d . U . G 1
C13A C 0.707(2) 0.7827(17) 0.9256(16) 0.105(4) Uani 1 1 d D U . G 1
C14A C 0.638(2) 0.7154(19) 0.9664(18) 0.117(4) Uani 1 1 d D U . G 1
C15A C 0.540(3) 0.755(2) 0.998(2) 0.120(5) Uani 1 1 d . U . G 1
C16A C 0.518(3) 0.839(2) 0.987(2) 0.110(4) Uani 1 1 d . U . G 1
C17A C 0.597(2) 0.9044(19) 0.9430(18) 0.101(4) Uani 1 1 d . U . G 1
C18A C 0.556(2) 0.9784(18) 0.9022(18) 0.101(4) Uani 1 1 d . U . G 1
C19A C 0.460(2) 0.9614(17) 0.9234(18) 0.110(4) Uani 1 1 d D U . G 1
C20A C 0.438(2) 0.8735(19) 0.9774(18) 0.112(4) Uani 1 1 d D U . G 1
C21A C 0.371(2) 0.8179(18) 0.973(2) 0.124(5) Uani 1 1 d D U . G 1
C22A C 0.303(2) 0.853(2) 0.922(2) 0.125(5) Uani 1 1 d D U . G 1
C23A C 0.3221(18) 0.9363(17) 0.8764(16) 0.116(5) Uani 1 1 d D U . G 1
C24A C 0.397(2) 0.9867(15) 0.8744(15) 0.121(5) Uani 1 1 d D U . G 1
C25A C 0.455(2) 1.0385(16) 0.807(2) 0.118(5) Uani 1 1 d D U . G 1
C26A C 0.424(2) 1.0353(16) 0.7276(15) 0.119(5) Uani 1 1 d D U . G 1
C27A C 0.3530(18) 0.983(2) 0.7265(15) 0.120(5) Uani 1 1 d D U . G 1
C28A C 0.301(2) 0.925(2) 0.791(2) 0.123(5) Uani 1 1 d D U . G 1
C29A C 0.273(2) 0.848(2) 0.800(2) 0.115(4) Uani 1 1 d . U . G 1
C30A C 0.292(2) 0.782(2) 0.744(2) 0.110(4) Uani 1 1 d . U . G 1
C31A C 0.338(2) 0.846(2) 0.666(2) 0.104(4) Uani 1 1 d . U . G 1
C32A C 0.3648(19) 0.9325(18) 0.6634(19) 0.112(4) Uani 1 1 d D U . G 1
C33A C 0.451(2) 0.9507(17) 0.5994(16) 0.109(4) Uani 1 1 d D U . G 1
C34A C 0.477(2) 0.863(2) 0.558(2) 0.110(4) Uani 1 1 d . U . G 1
C35A C 0.405(2) 0.807(2) 0.5996(19) 0.102(4) Uani 1 1 d . U . G 1
C36A C 0.423(2) 0.717(2) 0.611(2) 0.104(4) Uani 1 1 d . U . G 1
C37A C 0.5114(18) 0.6802(17) 0.5809(16) 0.104(4) Uani 1 1 d D U . G 1
C38A C 0.592(2) 0.7459(17) 0.5358(17) 0.109(4) Uani 1 1 d D U . G 1
C39A C 0.575(2) 0.830(2) 0.530(2) 0.113(4) Uani 1 1 d . U . G 1
C40A C 0.641(3) 0.893(2) 0.533(2) 0.118(5) Uani 1 1 d . U . G 1
C41A C 0.731(2) 0.8663(19) 0.5401(19) 0.117(5) Uani 1 1 d D U . G 1
C42A C 0.749(2) 0.7720(19) 0.553(2) 0.124(5) Uani 1 1 d D U . G 1
C43A C 0.6810(19) 0.7079(18) 0.5511(18) 0.114(4) Uani 1 1 d D U . G 1
C44A C 0.6577(19) 0.6191(16) 0.6030(18) 0.115(4) Uani 1 1 d D U . G 1
C45A C 0.714(2) 0.5991(19) 0.6573(17) 0.124(5) Uani 1 1 d D U . G 1
C46A C 0.6615(19) 0.5477(16) 0.7283(16) 0.123(5) Uani 1 1 d D U . G 1
C47A C 0.569(2) 0.5309(16) 0.7487(18) 0.117(5) Uani 1 1 d D U . G 1
C48A C 0.508(3) 0.5678(17) 0.699(2) 0.113(4) Uani 1 1 d . U . G 1
C49A C 0.5509(19) 0.6070(15) 0.6245(17) 0.107(4) Uani 1 1 d D U . G 1
C50A C 0.3724(18) 0.6658(17) 0.6885(16) 0.106(4) Uani 1 1 d D U . G 1
C51A C 0.4147(19) 0.5943(15) 0.7252(17) 0.109(4) Uani 1 1 d D U . G 1
C52A C 0.3821(18) 0.5871(13) 0.8038(15) 0.113(4) Uani 1 1 d D U . G 1
C53A C 0.3155(15) 0.6546(16) 0.8201(15) 0.114(4) Uani 1 1 d D U . G 1
C54A C 0.3057(18) 0.7047(17) 0.7497(18) 0.111(4) Uani 1 1 d D U . G 1
C55A C 0.270(2) 0.795(2) 0.880(2) 0.122(5) Uani 1 1 d . U . G 1
C56A C 0.3009(18) 0.6971(17) 0.882(2) 0.119(5) Uani 1 1 d D U . G 1
C57A C 0.355(2) 0.6637(19) 0.9424(17) 0.123(5) Uani 1 1 d D U . G 1
C58A C 0.383(3) 0.725(2) 0.985(2) 0.122(5) Uani 1 1 d . U . G 1
C59A C 0.475(3) 0.699(2) 0.995(2) 0.121(5) Uani 1 1 d . U . G 1
C60A C 0.499(2) 0.6102(18) 0.9608(17) 0.124(5) Uani 1 1 d D U . G 1
C61A C 0.4232(17) 0.5967(17) 0.9263(16) 0.124(5) Uani 1 1 d D U . G 1
C62A C 0.4433(18) 0.5606(15) 0.8573(18) 0.122(5) Uani 1 1 d D U . G 1
C63A C 0.5352(19) 0.5282(15) 0.8280(16) 0.119(5) Uani 1 1 d D U . G 1
C64A C 0.6085(17) 0.5446(18) 0.8569(16) 0.122(5) Uani 1 1 d D U . G 1
C65A C 0.593(2) 0.5828(19) 0.924(2) 0.123(5) Uani 1 1 d D U . G 1
C66A C 0.662(2) 0.6333(17) 0.9253(19) 0.121(5) Uani 1 1 d D U . G 1
C67A C 0.6893(19) 0.5529(18) 0.7978(15) 0.125(5) Uani 1 1 d D U . G 1
C68A C 0.697(2) 0.9898(19) 0.804(2) 0.108(4) Uani 1 1 d . U . G 1
C69A C 0.729(2) 0.9986(17) 0.7196(17) 0.110(4) Uani 1 1 d D U . G 1
C70A C 0.7952(19) 0.9299(18) 0.7062(19) 0.113(4) Uani 1 1 d D U . G 1
C71A C 0.8089(17) 0.8867(16) 0.6446(18) 0.115(5) Uani 1 1 d D U . G 1
C72A C 0.758(2) 0.9230(15) 0.5847(16) 0.113(5) Uani 1 1 d D U . G 1
C73A C 0.6908(17) 0.9846(18) 0.6004(16) 0.119(5) Uani 1 1 d D U . G 1
C74A C 0.6720(17) 1.0240(15) 0.6685(18) 0.116(5) Uani 1 1 d D U . G 1
C75A C 0.583(2) 1.0571(16) 0.6995(18) 0.115(5) Uani 1 1 d D U . G 1
C76A C 0.5051(17) 1.0423(16) 0.6720(18) 0.117(5) Uani 1 1 d D U . G 1
C77A C 0.5169(17) 0.9989(18) 0.6041(15) 0.117(5) Uani 1 1 d D U . G 1
C78A C 0.614(2) 0.9727(18) 0.5656(17) 0.118(5) Uani 1 1 d D U . G 1
C79A C 0.558(3) 1.0510(16) 0.782(2) 0.112(4) Uani 1 1 d . U . G 1
C80A C 0.614(3) 1.0178(18) 0.827(2) 0.106(4) Uani 1 1 d . U . G 1
Ni1P Ni 0.92544(11) 0.54185(10) 0.58019(10) 0.0228(6) Uani 1 1 d . . . H 1
N1P N 0.8449(7) 0.4407(6) 0.6122(5) 0.019(2) Uani 1 1 d . U . H 1
N2P N 0.8853(7) 0.5673(6) 0.4843(6) 0.017(2) Uani 1 1 d . . . H 1
N3P N 1.0021(7) 0.6454(6) 0.5503(5) 0.020(2) Uani 1 1 d . . . H 1
N4P N 0.9616(8) 0.5174(7) 0.6805(6) 0.024(2) Uani 1 1 d . . . H 1
C1P C 0.8316(9) 0.3825(8) 0.6816(10) 0.036(4) Uani 1 1 d . . . H 1
C2P C 0.7643(10) 0.3156(9) 0.6838(10) 0.036(3) Uani 1 1 d . U . H 1
C3P C 0.7405(9) 0.3307(9) 0.6177(10) 0.035(4) Uani 1 1 d . . . H 1
C4P C 0.7891(10) 0.4097(9) 0.5724(9) 0.031(3) Uani 1 1 d . . . H 1
C5P C 0.7799(9) 0.4485(8) 0.5005(8) 0.026(3) Uani 1 1 d . . . H 1
H5P H 0.741337 0.421056 0.477654 0.032 Uiso 1 1 calc R U . H 1
C6P C 0.8215(10) 0.5225(9) 0.4598(10) 0.037(4) Uani 1 1 d . . . H 1
C7P C 0.8073(9) 0.5656(8) 0.3863(8) 0.024(3) Uani 1 1 d . . . H 1
C8P C 0.8575(10) 0.6373(9) 0.3681(9) 0.032(3) Uani 1 1 d . . . H 1
C9P C 0.9069(11) 0.6393(8) 0.4256(11) 0.040(4) Uani 1 1 d . . . H 1
C10P C 0.9684(10) 0.7026(9) 0.4240(11) 0.041(4) Uani 1 1 d . . . H 1
H10P H 0.982317 0.746061 0.379885 0.049 Uiso 1 1 calc R U . H 1
C11P C 1.0108(9) 0.7067(8) 0.4826(9) 0.029(3) Uani 1 1 d . . . H 1
C12P C 1.0724(9) 0.7792(8) 0.4813(10) 0.034(4) Uani 1 1 d . . . H 1
C13P C 1.0987(9) 0.7603(8) 0.5474(9) 0.030(3) Uani 1 1 d . . . H 1
C14P C 1.0552(9) 0.6796(9) 0.5912(8) 0.029(3) Uani 1 1 d . . . H 1
C15P C 1.0644(9) 0.6397(9) 0.6644(7) 0.025(3) Uani 1 1 d . . . H 1
H15P H 1.105005 0.665185 0.686604 0.030 Uiso 1 1 calc R U . H 1
C16P C 1.0197(9) 0.5676(9) 0.7054(9) 0.033(3) Uani 1 1 d . . . H 1
C17P C 1.0263(11) 0.5300(10) 0.7824(8) 0.036(4) Uani 1 1 d . . . H 1
C18P C 0.9724(10) 0.4578(10) 0.8040(10) 0.041(4) Uani 1 1 d . . . H 1
C19P C 0.9319(11) 0.4533(10) 0.7415(12) 0.049(5) Uani 1 1 d . . . H 1
C20P C 0.8704(10) 0.3870(9) 0.7400(11) 0.042(4) Uani 1 1 d . . . H 1
H20P H 0.856102 0.342953 0.783642 0.050 Uiso 1 1 calc R U . H 1
C21P C 0.7321(14) 0.2446(10) 0.7509(11) 0.056(5) Uani 1 1 d . . . H 1
H21A H 0.783081 0.228369 0.776178 0.067 Uiso 1 1 calc R U . H 1
H21B H 0.718326 0.192957 0.730688 0.067 Uiso 1 1 calc R U . H 1
C22P C 0.647(2) 0.2705(15) 0.8109(17) 0.101(9) Uani 1 1 d . . . H 1
H22A H 0.628698 0.222230 0.853041 0.151 Uiso 1 1 calc R U . H 1
H22B H 0.660233 0.320788 0.832008 0.151 Uiso 1 1 calc R U . H 1
H22C H 0.595467 0.285369 0.786510 0.151 Uiso 1 1 calc R U . H 1
C23P C 0.6749(11) 0.2817(10) 0.5884(13) 0.051(5) Uani 1 1 d . . . H 1
H23A H 0.674172 0.220233 0.611992 0.061 Uiso 1 1 calc R U . H 1
H23B H 0.698387 0.284003 0.531219 0.061 Uiso 1 1 calc R U . H 1
C24P C 0.5732(12) 0.3209(15) 0.6088(14) 0.071(6) Uani 1 1 d . . . H 1
H24A H 0.533280 0.287913 0.589139 0.107 Uiso 1 1 calc R U . H 1
H24B H 0.549308 0.317706 0.665433 0.107 Uiso 1 1 calc R U . H 1
H24C H 0.573507 0.381438 0.584709 0.107 Uiso 1 1 calc R U . H 1
C25P C 0.7374(11) 0.5365(10) 0.3483(10) 0.042(4) Uani 1 1 d . . . H 1
H25A H 0.739214 0.472472 0.353917 0.050 Uiso 1 1 calc R U . H 1
H25B H 0.756120 0.558588 0.291947 0.050 Uiso 1 1 calc R U . H 1
C26P C 0.6372(13) 0.5677(13) 0.3831(15) 0.072(7) Uani 1 1 d . . . H 1
H26A H 0.595703 0.547060 0.356284 0.108 Uiso 1 1 calc R U . H 1
H26B H 0.617466 0.544966 0.438604 0.108 Uiso 1 1 calc R U . H 1
H26C H 0.634383 0.631139 0.376594 0.108 Uiso 1 1 calc R U . H 1
C27P C 0.8647(12) 0.7082(10) 0.2946(10) 0.045(4) Uani 1 1 d . . . H 1
H27A H 0.930206 0.725793 0.272371 0.054 Uiso 1 1 calc R U . H 1
H27B H 0.844677 0.683843 0.254331 0.054 Uiso 1 1 calc R U . H 1
C28P C 0.8035(15) 0.7866(11) 0.3173(11) 0.059(5) Uani 1 1 d . . . H 1
H28A H 0.808492 0.830214 0.271328 0.089 Uiso 1 1 calc R U . H 1
H28B H 0.738652 0.769098 0.338688 0.089 Uiso 1 1 calc R U . H 1
H28C H 0.824007 0.810963 0.356691 0.089 Uiso 1 1 calc R U . H 1
C29P C 1.0930(10) 0.8527(9) 0.4175(10) 0.040(4) Uani 1 1 d . . . H 1
H29A H 1.107470 0.830099 0.367065 0.048 Uiso 1 1 calc R U . H 1
H29B H 1.149027 0.881713 0.419575 0.048 Uiso 1 1 calc R U . H 1
C30P C 1.0151(14) 0.9179(10) 0.4208(11) 0.052(4) Uani 1 1 d . . . H 1
H30A H 1.033043 0.964646 0.377144 0.078 Uiso 1 1 calc R U . H 1
H30B H 0.959642 0.890138 0.417388 0.078 Uiso 1 1 calc R U . H 1
H30C H 1.001233 0.941795 0.469942 0.078 Uiso 1 1 calc R U . H 1
C31P C 1.1587(11) 0.8118(9) 0.5818(10) 0.041(4) Uani 1 1 d . . . H 1
H31A H 1.198717 0.770726 0.606719 0.049 Uiso 1 1 calc R U . H 1
H31B H 1.199986 0.849982 0.538928 0.049 Uiso 1 1 calc R U . H 1
C32P C 1.1000(15) 0.8673(13) 0.6421(14) 0.069(6) Uani 1 1 d . . . H 1
H32A H 1.141389 0.898361 0.661879 0.104 Uiso 1 1 calc R U . H 1
H32B H 1.061251 0.909019 0.617435 0.104 Uiso 1 1 calc R U . H 1
H32C H 1.059981 0.829740 0.685245 0.104 Uiso 1 1 calc R U . H 1
C33P C 1.0826(11) 0.5685(11) 0.8275(9) 0.043(4) Uani 1 1 d . . . H 1
H33A H 1.096004 0.522564 0.867631 0.051 Uiso 1 1 calc R U . H 1
H33B H 1.142943 0.587346 0.791315 0.051 Uiso 1 1 calc R U . H 1
C34P C 1.0350(15) 0.6448(15) 0.8672(14) 0.074(6) Uani 1 1 d . . . H 1
H34A H 1.075521 0.665688 0.894760 0.112 Uiso 1 1 calc R U . H 1
H34B H 1.022982 0.691480 0.827901 0.112 Uiso 1 1 calc R U . H 1
H34C H 0.975967 0.626592 0.904341 0.112 Uiso 1 1 calc R U . H 1
C35P C 0.9486(12) 0.4016(12) 0.8826(11) 0.053(5) Uani 1 1 d . . . H 1
H35A H 0.943116 0.341346 0.874053 0.063 Uiso 1 1 calc R U . H 1
H35B H 1.001484 0.402339 0.905657 0.063 Uiso 1 1 calc R U . H 1
C36P C 0.8636(17) 0.425(2) 0.9395(14) 0.106(10) Uani 1 1 d . . . H 1
H36A H 0.855387 0.384496 0.987774 0.159 Uiso 1 1 calc R U . H 1
H36B H 0.868454 0.483950 0.950281 0.159 Uiso 1 1 calc R U . H 1
H36C H 0.809886 0.422748 0.918568 0.159 Uiso 1 1 calc R U . H 1
C1S C 0.7309(10) 0.6193(7) 1.1156(9) 0.069(6) Uani 1 1 d G . . I 1
H1S H 0.728125 0.559565 1.112233 0.083 Uiso 1 1 calc R U . I 1
C2S C 0.6563(9) 0.6606(10) 1.1642(9) 0.083(7) Uani 1 1 d G . . I 1
H2S H 0.603000 0.628868 1.193691 0.099 Uiso 1 1 calc R U . I 1
C3S C 0.6603(11) 0.7489(10) 1.1692(10) 0.083(7) Uani 1 1 d G . . I 1
H3S H 0.609870 0.776909 1.202088 0.100 Uiso 1 1 calc R U . I 1
C4S C 0.7391(13) 0.7959(7) 1.1256(11) 0.099(9) Uani 1 1 d G . . I 1
H4S H 0.741864 0.855647 1.129026 0.118 Uiso 1 1 calc R U . I 1
C5S C 0.8137(10) 0.7546(10) 1.0770(10) 0.099(10) Uani 1 1 d G . . I 1
H5S H 0.866990 0.786345 1.047568 0.119 Uiso 1 1 calc R U . I 1
C6S C 0.8096(9) 0.6663(10) 1.0720(9) 0.073(6) Uani 1 1 d G . . I 1
H6S H 0.860121 0.638305 1.039170 0.087 Uiso 1 1 calc R U . I 1
C7S C 1.013(2) 0.9544(19) 0.849(2) 0.208(11) Uani 1 1 d G U . J 1
H7S H 1.055688 0.907741 0.835128 0.250 Uiso 1 1 calc R U . J 1
C8S C 1.015(2) 1.030(2) 0.7958(17) 0.209(11) Uani 1 1 d G U . J 1
H8S H 1.058014 1.034714 0.745809 0.250 Uiso 1 1 calc R U . J 1
C9S C 0.952(2) 1.0992(19) 0.816(2) 0.211(11) Uani 1 1 d G U . J 1
H9S H 0.953395 1.150417 0.780391 0.253 Uiso 1 1 calc R U . J 1
C10S C 0.889(2) 1.0925(19) 0.890(2) 0.211(11) Uani 1 1 d G U . J 1
H10S H 0.846450 1.139150 0.904293 0.254 Uiso 1 1 calc R U . J 1
C11S C 0.887(2) 1.017(2) 0.9436(17) 0.211(11) Uani 1 1 d G U . J 1
H11S H 0.844123 1.012178 0.993613 0.253 Uiso 1 1 calc R U . J 1
C12S C 0.950(2) 0.9477(19) 0.923(2) 0.210(11) Uani 1 1 d G U . J 1
H12S H 0.948741 0.896473 0.959032 0.252 Uiso 1 1 calc R U . J 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
Lu1A N1 2.088(13) . ?
Lu1A Lu2A 3.526(9) . ?
Lu1A Lu3A 3.607(10) . ?
Lu2A N1 2.027(10) . ?
Lu2A Lu3A 3.479(6) . ?
Lu3A N1 2.019(11) . ?
Lu1B Lu2B 3.168(10) . ?
Lu1B Lu3B 3.900(9) . ?
Lu2B Lu3B 3.410(8) . ?
Lu2C Lu3C 3.252(17) . ?
Lu2C Lu1C 3.722(12) . ?
Lu3C Lu1C 3.06(2) . ?
Lu3D Lu1D 3.190(17) . ?
Lu3D Lu2D 3.257(19) . ?
Lu2D Lu1D 3.536(17) . ?
Lu2F Lu3F 3.33(3) . ?
C1A C45A 1.34(3) . ?
C1A C2A 1.42(3) . ?
C1A C5A 1.51(3) . ?
C2A C42A 1.41(4) . ?
C2A C3A 1.47(3) . ?
C3A C71A 1.39(3) . ?
C3A C4A 1.51(3) . ?
C4A C9A 1.42(4) . ?
C4A C5A 1.43(3) . ?
C5A C6A 1.42(4) . ?
C6A C67A 1.40(4) . ?
C6A C7A 1.41(4) . ?
C7A C8A 1.45(3) . ?
C7A C66A 1.56(3) . ?
C8A C9A 1.49(4) . ?
C8A C13A 1.51(3) . ?
C9A C10A 1.15(4) . ?
C10A C70A 1.42(4) . ?
C10A C11A 1.53(5) . ?
C11A C68A 1.38(4) . ?
C11A C12A 1.38(4) . ?
C12A C17A 1.40(4) . ?
C12A C13A 1.43(4) . ?
C13A C14A 1.47(3) . ?
C14A C15A 1.53(4) . ?
C14A C66A 1.54(3) . ?
C15A C16A 1.32(4) . ?
C15A C59A 1.36(4) . ?
C16A C20A 1.30(4) . ?
C16A C17A 1.56(4) . ?
C17A C18A 1.46(4) . ?
C18A C19A 1.39(4) . ?
C18A C80A 1.45(4) . ?
C19A C24A 1.45(4) . ?
C19A C20A 1.54(4) . ?
C20A C21A 1.38(4) . ?
C21A C58A 1.42(4) . ?
C21A C22A 1.55(4) . ?
C22A C23A 1.42(4) . ?
C22A C55A 1.43(4) . ?
C23A C24A 1.38(3) . ?
C23A C28A 1.68(4) . ?
C24A C25A 1.44(4) . ?
C25A C79A 1.48(4) . ?
C25A C26A 1.61(4) . ?
C26A C76A 1.33(4) . ?
C26A C27A 1.38(3) . ?
C27A C28A 1.41(4) . ?
C27A C32A 1.43(4) . ?
C28A C29A 1.26(4) . ?
C29A C30A 1.50(5) . ?
C29A C55A 1.52(5) . ?
C30A C54A 1.20(4) . ?
C30A C31A 1.59(5) . ?
C31A C32A 1.41(4) . ?
C31A C35A 1.50(5) . ?
C32A C33A 1.47(4) . ?
C33A C77A 1.30(3) . ?
C33A C34A 1.61(4) . ?
C34A C35A 1.39(4) . ?
C34A C39A 1.48(5) . ?
C35A C36A 1.39(4) . ?
C36A C37A 1.39(4) . ?
C36A C50A 1.51(4) . ?
C37A C49A 1.46(3) . ?
C37A C38A 1.57(3) . ?
C38A C39A 1.30(4) . ?
C38A C43A 1.49(3) . ?
C39A C40A 1.45(4) . ?
C40A C41A 1.40(4) . ?
C40A C78A 1.43(4) . ?
C41A C72A 1.42(4) . ?
C41A C42A 1.46(4) . ?
C42A C43A 1.46(3) . ?
C43A C44A 1.54(3) . ?
C44A C45A 1.42(4) . ?
C44A C49A 1.54(3) . ?
C45A C46A 1.44(4) . ?
C46A C47A 1.34(3) . ?
C46A C67A 1.43(3) . ?
C47A C63A 1.36(3) . ?
C47A C48A 1.46(4) . ?
C48A C49A 1.37(4) . ?
C48A C51A 1.39(4) . ?
C50A C51A 1.40(3) . ?
C50A C54A 1.43(3) . ?
C51A C52A 1.34(3) . ?
C52A C53A 1.39(3) . ?
C52A C62A 1.49(3) . ?
C53A C56A 1.33(4) . ?
C53A C54A 1.41(3) . ?
C55A C56A 1.56(4) . ?
C56A C57A 1.53(4) . ?
C57A C61A 1.40(4) . ?
C57A C58A 1.46(4) . ?
C58A C59A 1.44(5) . ?
C59A C60A 1.56(4) . ?
C60A C65A 1.43(4) . ?
C60A C61A 1.46(4) . ?
C61A C62A 1.38(4) . ?
C62A C63A 1.40(3) . ?
C63A C64A 1.37(3) . ?
C64A C67A 1.36(3) . ?
C64A C65A 1.37(4) . ?
C65A C66A 1.34(4) . ?
C68A C80A 1.25(4) . ?
C68A C69A 1.45(4) . ?
C69A C70A 1.39(4) . ?
C69A C74A 1.41(4) . ?
C70A C71A 1.34(4) . ?
C71A C72A 1.49(4) . ?
C72A C73A 1.34(3) . ?
C73A C74A 1.40(4) . ?
C73A C78A 1.47(4) . ?
C74A C75A 1.37(4) . ?
C75A C79A 1.41(4) . ?
C75A C76A 1.42(4) . ?
C76A C77A 1.44(4) . ?
C77A C78A 1.47(4) . ?
C79A C80A 1.34(5) . ?
Ni1P N2P 1.938(10) . ?
Ni1P N3P 1.946(9) . ?
Ni1P N1P 1.949(9) . ?
Ni1P N4P 1.982(10) . ?
N1P C4P 1.376(16) . ?
N1P C1P 1.39(2) . ?
N2P C9P 1.397(19) . ?
N2P C6P 1.403(15) . ?
N3P C14P 1.385(16) . ?
N3P C11P 1.398(19) . ?
N4P C19P 1.35(2) . ?
N4P C16P 1.394(16) . ?
C1P C20P 1.33(2) . ?
C1P C2P 1.472(16) . ?
C2P C3P 1.31(2) . ?
C2P C21P 1.49(2) . ?
C3P C4P 1.472(19) . ?
C3P C23P 1.512(19) . ?
C4P C5P 1.37(2) . ?
C5P C6P 1.35(2) . ?
C5P H5P 0.9400 . ?
C6P C7P 1.44(2) . ?
C7P C8P 1.325(17) . ?
C7P C25P 1.508(18) . ?
C8P C9P 1.42(2) . ?
C8P C27P 1.56(2) . ?
C9P C10P 1.372(18) . ?
C10P C11P 1.37(2) . ?
C10P H10P 0.9400 . ?
C11P C12P 1.485(15) . ?
C12P C13P 1.33(2) . ?
C12P C29P 1.47(2) . ?
C13P C14P 1.455(19) . ?
C13P C31P 1.530(17) . ?
C14P C15P 1.40(2) . ?
C15P C16P 1.341(19) . ?
C15P H15P 0.9400 . ?
C16P C17P 1.44(2) . ?
C17P C18P 1.361(19) . ?
C17P C33P 1.508(18) . ?
C18P C19P 1.42(3) . ?
C18P C35P 1.50(2) . ?
C19P C20P 1.421(18) . ?
C20P H20P 0.9400 . ?
C21P C22P 1.49(3) . ?
C21P H21A 0.9800 . ?
C21P H21B 0.9800 . ?
C22P H22A 0.9700 . ?
C22P H22B 0.9700 . ?
C22P H22C 0.9700 . ?
C23P C24P 1.55(2) . ?
C23P H23A 0.9800 . ?
C23P H23B 0.9800 . ?
C24P H24A 0.9700 . ?
C24P H24B 0.9700 . ?
C24P H24C 0.9700 . ?
C25P C26P 1.52(3) . ?
C25P H25A 0.9800 . ?
C25P H25B 0.9800 . ?
C26P H26A 0.9700 . ?
C26P H26B 0.9700 . ?
C26P H26C 0.9700 . ?
C27P C28P 1.50(2) . ?
C27P H27A 0.9800 . ?
C27P H27B 0.9800 . ?
C28P H28A 0.9700 . ?
C28P H28B 0.9700 . ?
C28P H28C 0.9700 . ?
C29P C30P 1.47(2) . ?
C29P H29A 0.9800 . ?
C29P H29B 0.9800 . ?
C30P H30A 0.9700 . ?
C30P H30B 0.9700 . ?
C30P H30C 0.9700 . ?
C31P C32P 1.52(3) . ?
C31P H31A 0.9800 . ?
C31P H31B 0.9800 . ?
C32P H32A 0.9700 . ?
C32P H32B 0.9700 . ?
C32P H32C 0.9700 . ?
C33P C34P 1.51(3) . ?
C33P H33A 0.9800 . ?
C33P H33B 0.9800 . ?
C34P H34A 0.9700 . ?
C34P H34B 0.9700 . ?
C34P H34C 0.9700 . ?
C35P C36P 1.45(3) . ?
C35P H35A 0.9800 . ?
C35P H35B 0.9800 . ?
C36P H36A 0.9700 . ?
C36P H36B 0.9700 . ?
C36P H36C 0.9700 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9400 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9400 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9400 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9400 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9400 . ?
C6S H6S 0.9400 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9400 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9400 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9400 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9400 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9400 . ?
C12S H12S 0.9400 . ?

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 Lu1A Lu2A 30.5(3) . . ?
N1 Lu1A Lu3A 28.0(3) . . ?
Lu2A Lu1A Lu3A 58.36(18) . . ?
N1 Lu2A Lu3A 30.6(3) . . ?
N1 Lu2A Lu1A 31.5(3) . . ?
Lu3A Lu2A Lu1A 61.99(18) . . ?
N1 Lu3A Lu2A 30.8(3) . . ?
N1 Lu3A Lu1A 29.1(3) . . ?
Lu2A Lu3A Lu1A 59.65(17) . . ?
Lu3A N1 Lu2A 118.6(6) . . ?
Lu3A N1 Lu1A 122.9(5) . . ?
Lu2A N1 Lu1A 118.0(6) . . ?
Lu2B Lu1B Lu3B 56.55(19) . . ?
Lu1B Lu2B Lu3B 72.6(2) . . ?
Lu2B Lu3B Lu1B 50.8(2) . . ?
Lu3C Lu2C Lu1C 51.6(4) . . ?
Lu1C Lu3C Lu2C 72.2(4) . . ?
Lu3C Lu1C Lu2C 56.3(4) . . ?
Lu1D Lu3D Lu2D 66.5(4) . . ?
Lu3D Lu2D Lu1D 55.8(4) . . ?
Lu3D Lu1D Lu2D 57.6(4) . . ?
C45A C1A C2A 127(3) . . ?
C45A C1A C5A 120.2(18) . . ?
C2A C1A C5A 105.3(16) . . ?
C42A C2A C1A 123(2) . . ?
C42A C2A C3A 119.8(17) . . ?
C1A C2A C3A 112.5(17) . . ?
C71A C3A C2A 121.9(18) . . ?
C71A C3A C4A 119(3) . . ?
C2A C3A C4A 104.3(15) . . ?
C9A C4A C5A 130(3) . . ?
C9A C4A C3A 113(3) . . ?
C5A C4A C3A 108.4(17) . . ?
C6A C5A C4A 122(3) . . ?
C6A C5A C1A 115.5(17) . . ?
C4A C5A C1A 109.0(17) . . ?
C67A C6A C7A 123(3) . . ?
C67A C6A C5A 122.3(19) . . ?
C7A C6A C5A 108(3) . . ?
C6A C7A C8A 131(3) . . ?
C6A C7A C66A 109(3) . . ?
C8A C7A C66A 107.7(17) . . ?
C7A C8A C9A 119(3) . . ?
C7A C8A C13A 110.0(17) . . ?
C9A C8A C13A 117(3) . . ?
C10A C9A C4A 120(4) . . ?
C10A C9A C8A 127(4) . . ?
C4A C9A C8A 108(3) . . ?
C9A C10A C70A 133(4) . . ?
C9A C10A C11A 117(4) . . ?
C70A C10A C11A 101(3) . . ?
C68A C11A C12A 119(3) . . ?
C68A C11A C10A 108(3) . . ?
C12A C11A C10A 124(3) . . ?
C11A C12A C17A 118(3) . . ?
C11A C12A C13A 118(3) . . ?
C17A C12A C13A 116(3) . . ?
C12A C13A C14A 127(3) . . ?
C12A C13A C8A 117(3) . . ?
C14A C13A C8A 107.8(16) . . ?
C13A C14A C15A 112(2) . . ?
C13A C14A C66A 109.0(17) . . ?
C15A C14A C66A 127(3) . . ?
C16A C15A C59A 117(4) . . ?
C16A C15A C14A 125(3) . . ?
C59A C15A C14A 108(3) . . ?
C20A C16A C15A 126(3) . . ?
C20A C16A C17A 109(3) . . ?
C15A C16A C17A 118(3) . . ?
C12A C17A C18A 120(3) . . ?
C12A C17A C16A 121(3) . . ?
C18A C17A C16A 108(3) . . ?
C19A C18A C80A 129(3) . . ?
C19A C18A C17A 105(3) . . ?
C80A C18A C17A 116(3) . . ?
C18A C19A C24A 126(3) . . ?
C18A C19A C20A 112(3) . . ?
C24A C19A C20A 114.4(17) . . ?
C16A C20A C21A 118(3) . . ?
C16A C20A C19A 107(3) . . ?
C21A C20A C19A 123(2) . . ?
C20A C21A C58A 123(3) . . ?
C20A C21A C22A 117.8(18) . . ?
C58A C21A C22A 115(3) . . ?
C23A C22A C55A 111(3) . . ?
C23A C22A C21A 116.8(18) . . ?
C55A C22A C21A 121(3) . . ?
C24A C23A C22A 124.1(19) . . ?
C24A C23A C28A 118.1(18) . . ?
C22A C23A C28A 104(2) . . ?
C23A C24A C25A 127.0(19) . . ?
C23A C24A C19A 122.7(18) . . ?
C25A C24A C19A 103(2) . . ?
C24A C25A C79A 131(3) . . ?
C24A C25A C26A 113.2(17) . . ?
C79A C25A C26A 106(3) . . ?
C76A C26A C27A 123.0(19) . . ?
C76A C26A C25A 103(3) . . ?
C27A C26A C25A 121.5(18) . . ?
C26A C27A C28A 126(2) . . ?
C26A C27A C32A 119.9(19) . . ?
C28A C27A C32A 101(2) . . ?
C29A C28A C27A 135(4) . . ?
C29A C28A C23A 105(3) . . ?
C27A C28A C23A 113.1(17) . . ?
C28A C29A C30A 131(4) . . ?
C28A C29A C55A 115(3) . . ?
C30A C29A C55A 105(3) . . ?
C54A C30A C29A 135(4) . . ?
C54A C30A C31A 122(4) . . ?
C29A C30A C31A 98(3) . . ?
C32A C31A C35A 109(3) . . ?
C32A C31A C30A 125(3) . . ?
C35A C31A C30A 118(3) . . ?
C31A C32A C27A 129(3) . . ?
C31A C32A C33A 109(3) . . ?
C27A C32A C33A 114.6(18) . . ?
C77A C33A C32A 123(2) . . ?
C77A C33A C34A 120(3) . . ?
C32A C33A C34A 107(2) . . ?
C35A C34A C39A 121(3) . . ?
C35A C34A C33A 104(3) . . ?
C39A C34A C33A 123(3) . . ?
C34A C35A C36A 120(3) . . ?
C34A C35A C31A 112(3) . . ?
C36A C35A C31A 117(3) . . ?
C37A C36A C35A 122(3) . . ?
C37A C36A C50A 111(3) . . ?
C35A C36A C50A 118(3) . . ?
C36A C37A C49A 122(3) . . ?
C36A C37A C38A 116(2) . . ?
C49A C37A C38A 109.2(16) . . ?
C39A C38A C43A 121(3) . . ?
C39A C38A C37A 120(3) . . ?
C43A C38A C37A 107.5(16) . . ?
C38A C39A C40A 124(3) . . ?
C38A C39A C34A 119(3) . . ?
C40A C39A C34A 110(3) . . ?
C41A C40A C78A 109(3) . . ?
C41A C40A C39A 120(3) . . ?
C78A C40A C39A 124(3) . . ?
C40A C41A C72A 108(3) . . ?
C40A C41A C42A 116(3) . . ?
C72A C41A C42A 121.4(19) . . ?
C2A C42A C41A 118.2(18) . . ?
C2A C42A C43A 109(3) . . ?
C41A C42A C43A 123(3) . . ?
C42A C43A C38A 115(2) . . ?
C42A C43A C44A 129(3) . . ?
C38A C43A C44A 107.1(16) . . ?
C45A C44A C49A 124(3) . . ?
C45A C44A C43A 113(2) . . ?
C49A C44A C43A 108.7(16) . . ?
C1A C45A C44A 119(3) . . ?
C1A C45A C46A 124(2) . . ?
C44A C45A C46A 110(3) . . ?
C47A C46A C67A 108.6(18) . . ?
C47A C46A C45A 127(3) . . ?
C67A C46A C45A 116.5(17) . . ?
C46A C47A C63A 108.8(19) . . ?
C46A C47A C48A 122(3) . . ?
C63A C47A C48A 118(3) . . ?
C49A C48A C51A 113(3) . . ?
C49A C48A C47A 117(3) . . ?
C51A C48A C47A 126(3) . . ?
C48A C49A C37A 125(3) . . ?
C48A C49A C44A 118(3) . . ?
C37A C49A C44A 107.3(16) . . ?
C51A C50A C54A 106.9(17) . . ?
C51A C50A C36A 122(3) . . ?
C54A C50A C36A 123(2) . . ?
C52A C51A C48A 114(3) . . ?
C52A C51A C50A 111.1(18) . . ?
C48A C51A C50A 125(3) . . ?
C51A C52A C53A 106.8(17) . . ?
C51A C52A C62A 123(2) . . ?
C53A C52A C62A 118.9(17) . . ?
C56A C53A C52A 124.8(19) . . ?
C56A C53A C54A 116(2) . . ?
C52A C53A C54A 110.4(17) . . ?
C30A C54A C53A 122(3) . . ?
C30A C54A C50A 121(3) . . ?
C53A C54A C50A 104.6(17) . . ?
C22A C55A C29A 105(3) . . ?
C22A C55A C56A 123(3) . . ?
C29A C55A C56A 117(3) . . ?
C53A C56A C57A 117.0(19) . . ?
C53A C56A C55A 124(3) . . ?
C57A C56A C55A 114(3) . . ?
C61A C57A C58A 112(3) . . ?
C61A C57A C56A 118.7(19) . . ?
C58A C57A C56A 119(3) . . ?
C21A C58A C59A 112(3) . . ?
C21A C58A C57A 127(4) . . ?
C59A C58A C57A 108(3) . . ?
C15A C59A C58A 124(3) . . ?
C15A C59A C60A 124(3) . . ?
C58A C59A C60A 106(3) . . ?
C65A C60A C61A 119(2) . . ?
C65A C60A C59A 124(3) . . ?
C61A C60A C59A 106(3) . . ?
C62A C61A C57A 122.1(19) . . ?
C62A C61A C60A 119.8(18) . . ?
C57A C61A C60A 108(2) . . ?
C61A C62A C63A 117.9(18) . . ?
C61A C62A C52A 117.8(17) . . ?
C63A C62A C52A 120(2) . . ?
C47A C63A C64A 107.5(17) . . ?
C47A C63A C62A 118(3) . . ?
C64A C63A C62A 122.5(18) . . ?
C67A C64A C65A 124(3) . . ?
C67A C64A C63A 109.9(18) . . ?
C65A C64A C63A 121.0(19) . . ?
C66A C65A C64A 115(3) . . ?
C66A C65A C60A 117(3) . . ?
C64A C65A C60A 118.9(19) . . ?
C65A C66A C14A 119(3) . . ?
C65A C66A C7A 128(3) . . ?
C14A C66A C7A 105.2(16) . . ?
C64A C67A C6A 122(3) . . ?
C64A C67A C46A 105.0(17) . . ?
C6A C67A C46A 121.5(18) . . ?
C80A C68A C11A 128(4) . . ?
C80A C68A C69A 111(3) . . ?
C11A C68A C69A 112(3) . . ?
C70A C69A C74A 120.4(19) . . ?
C70A C69A C68A 103(3) . . ?
C74A C69A C68A 125(3) . . ?
C71A C70A C69A 123(2) . . ?
C71A C70A C10A 112(3) . . ?
C69A C70A C10A 116(3) . . ?
C70A C71A C3A 123(3) . . ?
C70A C71A C72A 116.0(18) . . ?
C3A C71A C72A 117.1(17) . . ?
C73A C72A C41A 108(2) . . ?
C73A C72A C71A 120.1(19) . . ?
C41A C72A C71A 119.8(17) . . ?
C72A C73A C74A 122.1(19) . . ?
C72A C73A C78A 111(2) . . ?
C74A C73A C78A 119.9(18) . . ?
C75A C74A C73A 119.8(19) . . ?
C75A C74A C69A 118(3) . . ?
C73A C74A C69A 117.4(18) . . ?
C74A C75A C79A 114(3) . . ?
C74A C75A C76A 122.7(19) . . ?
C79A C75A C76A 111(3) . . ?
C26A C76A C75A 114(3) . . ?
C26A C76A C77A 118.9(18) . . ?
C75A C76A C77A 121.0(18) . . ?
C33A C77A C76A 120.0(19) . . ?
C33A C77A C78A 117(2) . . ?
C76A C77A C78A 115.8(17) . . ?
C40A C78A C73A 103(3) . . ?
C40A C78A C77A 125(3) . . ?
C73A C78A C77A 120.2(19) . . ?
C80A C79A C75A 124(3) . . ?
C80A C79A C25A 123(3) . . ?
C75A C79A C25A 105(3) . . ?
C68A C80A C79A 128(4) . . ?
C68A C80A C18A 119(4) . . ?
C79A C80A C18A 108(3) . . ?
N2P Ni1P N3P 90.8(4) . . ?
N2P Ni1P N1P 89.3(4) . . ?
N3P Ni1P N1P 177.9(4) . . ?
N2P Ni1P N4P 177.8(4) . . ?
N3P Ni1P N4P 89.7(4) . . ?
N1P Ni1P N4P 90.1(4) . . ?
C4P N1P C1P 104.2(9) . . ?
C4P N1P Ni1P 128.8(8) . . ?
C1P N1P Ni1P 127.1(8) . . ?
C9P N2P C6P 102.7(12) . . ?
C9P N2P Ni1P 128.3(8) . . ?
C6P N2P Ni1P 128.9(9) . . ?
C14P N3P C11P 103.5(9) . . ?
C14P N3P Ni1P 129.6(8) . . ?
C11P N3P Ni1P 126.8(7) . . ?
C19P N4P C16P 104.8(12) . . ?
C19P N4P Ni1P 128.7(9) . . ?
C16P N4P Ni1P 126.5(9) . . ?
C20P C1P N1P 126.0(11) . . ?
C20P C1P C2P 123.7(15) . . ?
N1P C1P C2P 110.3(13) . . ?
C3P C2P C1P 107.4(13) . . ?
C3P C2P C21P 128.3(13) . . ?
C1P C2P C21P 124.3(15) . . ?
C2P C3P C4P 107.2(11) . . ?
C2P C3P C23P 130.0(14) . . ?
C4P C3P C23P 122.8(15) . . ?
C5P C4P N1P 124.1(11) . . ?
C5P C4P C3P 125.0(12) . . ?
N1P C4P C3P 110.9(12) . . ?
C6P C5P C4P 125.5(11) . . ?
C6P C5P H5P 117.3 . . ?
C4P C5P H5P 117.3 . . ?
C5P C6P N2P 123.4(14) . . ?
C5P C6P C7P 125.2(11) . . ?
N2P C6P C7P 111.4(12) . . ?
C8P C7P C6P 106.0(10) . . ?
C8P C7P C25P 129.9(13) . . ?
C6P C7P C25P 123.6(12) . . ?
C7P C8P C9P 109.0(13) . . ?
C7P C8P C27P 126.6(12) . . ?
C9P C8P C27P 124.3(12) . . ?
C10P C9P N2P 124.1(14) . . ?
C10P C9P C8P 125.1(15) . . ?
N2P C9P C8P 110.8(11) . . ?
C11P C10P C9P 124.3(15) . . ?
C11P C10P H10P 117.9 . . ?
C9P C10P H10P 117.9 . . ?
C10P C11P N3P 125.5(10) . . ?
C10P C11P C12P 122.9(14) . . ?
N3P C11P C12P 111.6(12) . . ?
C13P C12P C29P 132.1(12) . . ?
C13P C12P C11P 104.8(12) . . ?
C29P C12P C11P 123.0(14) . . ?
C12P C13P C14P 109.2(10) . . ?
C12P C13P C31P 130.1(13) . . ?
C14P C13P C31P 120.5(13) . . ?
N3P C14P C15P 123.0(11) . . ?
N3P C14P C13P 110.9(12) . . ?
C15P C14P C13P 126.2(11) . . ?
C16P C15P C14P 125.0(11) . . ?
C16P C15P H15P 117.5 . . ?
C14P C15P H15P 117.5 . . ?
C15P C16P N4P 126.1(13) . . ?
C15P C16P C17P 124.2(12) . . ?
N4P C16P C17P 109.7(11) . . ?
C18P C17P C16P 106.9(12) . . ?
C18P C17P C33P 129.3(13) . . ?
C16P C17P C33P 123.8(12) . . ?
C17P C18P C19P 106.2(14) . . ?
C17P C18P C35P 127.2(14) . . ?
C19P C18P C35P 126.0(13) . . ?
N4P C19P C18P 112.3(12) . . ?
N4P C19P C20P 122.9(16) . . ?
C18P C19P C20P 124.7(16) . . ?
C1P C20P C19P 125.1(15) . . ?
C1P C20P H20P 117.4 . . ?
C19P C20P H20P 117.5 . . ?
C2P C21P C22P 112.8(17) . . ?
C2P C21P H21A 109.0 . . ?
C22P C21P H21A 109.0 . . ?
C2P C21P H21B 109.0 . . ?
C22P C21P H21B 109.0 . . ?
H21A C21P H21B 107.8 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C3P C23P C24P 111.8(14) . . ?
C3P C23P H23A 109.3 . . ?
C24P C23P H23A 109.3 . . ?
C3P C23P H23B 109.2 . . ?
C24P C23P H23B 109.3 . . ?
H23A C23P H23B 107.9 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 113.4(13) . . ?
C7P C25P H25A 108.9 . . ?
C26P C25P H25A 108.9 . . ?
C7P C25P H25B 108.9 . . ?
C26P C25P H25B 108.9 . . ?
H25A C25P H25B 107.7 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C28P C27P C8P 110.1(15) . . ?
C28P C27P H27A 109.6 . . ?
C8P C27P H27A 109.6 . . ?
C28P C27P H27B 109.6 . . ?
C8P C27P H27B 109.6 . . ?
H27A C27P H27B 108.2 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 113.6(14) . . ?
C12P C29P H29A 108.9 . . ?
C30P C29P H29A 108.8 . . ?
C12P C29P H29B 108.9 . . ?
C30P C29P H29B 108.9 . . ?
H29A C29P H29B 107.7 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C32P C31P C13P 112.9(13) . . ?
C32P C31P H31A 109.0 . . ?
C13P C31P H31A 109.0 . . ?
C32P C31P H31B 109.0 . . ?
C13P C31P H31B 109.0 . . ?
H31A C31P H31B 107.8 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C34P C33P C17P 114.6(14) . . ?
C34P C33P H33A 108.6 . . ?
C17P C33P H33A 108.6 . . ?
C34P C33P H33B 108.6 . . ?
C17P C33P H33B 108.6 . . ?
H33A C33P H33B 107.6 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C36P C35P C18P 116.8(16) . . ?
C36P C35P H35A 108.1 . . ?
C18P C35P H35A 108.1 . . ?
C36P C35P H35B 108.1 . . ?
C18P C35P H35B 108.1 . . ?
H35A C35P H35B 107.3 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C42A -7(5) . . . . ?
C5A C1A C2A C42A -156(3) . . . . ?
C45A C1A C2A C3A 149(3) . . . . ?
C5A C1A C2A C3A 0(3) . . . . ?
C42A C2A C3A C71A 15(5) . . . . ?
C1A C2A C3A C71A -142(3) . . . . ?
C42A C2A C3A C4A 153(3) . . . . ?
C1A C2A C3A C4A -4(3) . . . . ?
C71A C3A C4A C9A -6(4) . . . . ?
C2A C3A C4A C9A -145(3) . . . . ?
C71A C3A C4A C5A 146(3) . . . . ?
C2A C3A C4A C5A 7(3) . . . . ?
C9A C4A C5A C6A 0(5) . . . . ?
C3A C4A C5A C6A -146(3) . . . . ?
C9A C4A C5A C1A 138(3) . . . . ?
C3A C4A C5A C1A -7(4) . . . . ?
C45A C1A C5A C6A -5(4) . . . . ?
C2A C1A C5A C6A 147(3) . . . . ?
C45A C1A C5A C4A -147(3) . . . . ?
C2A C1A C5A C4A 5(3) . . . . ?
C4A C5A C6A C67A 140(3) . . . . ?
C1A C5A C6A C67A 4(4) . . . . ?
C4A C5A C6A C7A -11(4) . . . . ?
C1A C5A C6A C7A -147(3) . . . . ?
C67A C6A C7A C8A -139(3) . . . . ?
C5A C6A C7A C8A 12(5) . . . . ?
C67A C6A C7A C66A -3(4) . . . . ?
C5A C6A C7A C66A 148(3) . . . . ?
C6A C7A C8A C9A -2(5) . . . . ?
C66A C7A C8A C9A -138(3) . . . . ?
C6A C7A C8A C13A 136(3) . . . . ?
C66A C7A C8A C13A 0(4) . . . . ?
C5A C4A C9A C10A -146(3) . . . . ?
C3A C4A C9A C10A -1(5) . . . . ?
C5A C4A C9A C8A 11(5) . . . . ?
C3A C4A C9A C8A 155(2) . . . . ?
C7A C8A C9A C10A 146(3) . . . . ?
C13A C8A C9A C10A 10(5) . . . . ?
C7A C8A C9A C4A -9(4) . . . . ?
C13A C8A C9A C4A -145(3) . . . . ?
C4A C9A C10A C70A 7(6) . . . . ?
C8A C9A C10A C70A -144(4) . . . . ?
C4A C9A C10A C11A 148(3) . . . . ?
C8A C9A C10A C11A -3(5) . . . . ?
C9A C10A C11A C68A -150(3) . . . . ?
C70A C10A C11A C68A 2(2) . . . . ?
C9A C10A C11A C12A -5(4) . . . . ?
C70A C10A C11A C12A 147(2) . . . . ?
C68A C11A C12A C17A -1(3) . . . . ?
C10A C11A C12A C17A -142(3) . . . . ?
C68A C11A C12A C13A 147(2) . . . . ?
C10A C11A C12A C13A 6(4) . . . . ?
C11A C12A C13A C14A -144(3) . . . . ?
C17A C12A C13A C14A 5(4) . . . . ?
C11A C12A C13A C8A 1(3) . . . . ?
C17A C12A C13A C8A 150(2) . . . . ?
C7A C8A C13A C12A -147(2) . . . . ?
C9A C8A C13A C12A -8(3) . . . . ?
C7A C8A C13A C14A 4(3) . . . . ?
C9A C8A C13A C14A 143(3) . . . . ?
C12A C13A C14A C15A -4(4) . . . . ?
C8A C13A C14A C15A -151(3) . . . . ?
C12A C13A C14A C66A 141(3) . . . . ?
C8A C13A C14A C66A -6(3) . . . . ?
C13A C14A C15A C16A 3(5) . . . . ?
C66A C14A C15A C16A -135(4) . . . . ?
C13A C14A C15A C59A 147(3) . . . . ?
C66A C14A C15A C59A 9(5) . . . . ?
C59A C15A C16A C20A 3(6) . . . . ?
C14A C15A C16A C20A 145(4) . . . . ?
C59A C15A C16A C17A -145(3) . . . . ?
C14A C15A C16A C17A -3(5) . . . . ?
C11A C12A C17A C18A 2(3) . . . . ?
C13A C12A C17A C18A -147(2) . . . . ?
C11A C12A C17A C16A 143(3) . . . . ?
C13A C12A C17A C16A -5(4) . . . . ?
C20A C16A C17A C12A -149(3) . . . . ?
C15A C16A C17A C12A 5(4) . . . . ?
C20A C16A C17A C18A -3(3) . . . . ?
C15A C16A C17A C18A 150(3) . . . . ?
C12A C17A C18A C19A 149(2) . . . . ?
C16A C17A C18A C19A 3(3) . . . . ?
C12A C17A C18A C80A 0(3) . . . . ?
C16A C17A C18A C80A -145(2) . . . . ?
C80A C18A C19A C24A -5(4) . . . . ?
C17A C18A C19A C24A -148(2) . . . . ?
C80A C18A C19A C20A 141(3) . . . . ?
C17A C18A C19A C20A -2(3) . . . . ?
C15A C16A C20A C21A -4(5) . . . . ?
C17A C16A C20A C21A 147(3) . . . . ?
C15A C16A C20A C19A -148(4) . . . . ?
C17A C16A C20A C19A 2(3) . . . . ?
C18A C19A C20A C16A 0(3) . . . . ?
C24A C19A C20A C16A 150(3) . . . . ?
C18A C19A C20A C21A -143(3) . . . . ?
C24A C19A C20A C21A 8(4) . . . . ?
C16A C20A C21A C58A 5(5) . . . . ?
C19A C20A C21A C58A 144(3) . . . . ?
C16A C20A C21A C22A -149(3) . . . . ?
C19A C20A C21A C22A -11(5) . . . . ?
C20A C21A C22A C23A 6(5) . . . . ?
C58A C21A C22A C23A -150(3) . . . . ?
C20A C21A C22A C55A 146(3) . . . . ?
C58A C21A C22A C55A -11(5) . . . . ?
C55A C22A C23A C24A -142(3) . . . . ?
C21A C22A C23A C24A 1(5) . . . . ?
C55A C22A C23A C28A -3(3) . . . . ?
C21A C22A C23A C28A 140(3) . . . . ?
C22A C23A C24A C25A 140(3) . . . . ?
C28A C23A C24A C25A 6(4) . . . . ?
C22A C23A C24A C19A -5(4) . . . . ?
C28A C23A C24A C19A -138(3) . . . . ?
C18A C19A C24A C23A 146(3) . . . . ?
C20A C19A C24A C23A 0(4) . . . . ?
C18A C19A C24A C25A -6(3) . . . . ?
C20A C19A C24A C25A -151(2) . . . . ?
C23A C24A C25A C79A -139(3) . . . . ?
C19A C24A C25A C79A 11(4) . . . . ?
C23A C24A C25A C26A 1(4) . . . . ?
C19A C24A C25A C26A 151(2) . . . . ?
C24A C25A C26A C76A -147(2) . . . . ?
C79A C25A C26A C76A 2(3) . . . . ?
C24A C25A C26A C27A -4(4) . . . . ?
C79A C25A C26A C27A 145(3) . . . . ?
C76A C26A C27A C28A 134(3) . . . . ?
C25A C26A C27A C28A -2(4) . . . . ?
C76A C26A C27A C32A 0(4) . . . . ?
C25A C26A C27A C32A -136(3) . . . . ?
C26A C27A C28A C29A -136(4) . . . . ?
C32A C27A C28A C29A 5(5) . . . . ?
C26A C27A C28A C23A 9(4) . . . . ?
C32A C27A C28A C23A 150(2) . . . . ?
C24A C23A C28A C29A 144(3) . . . . ?
C22A C23A C28A C29A 2(3) . . . . ?
C24A C23A C28A C27A -11(4) . . . . ?
C22A C23A C28A C27A -153(3) . . . . ?
C27A C28A C29A C30A 4(6) . . . . ?
C23A C28A C29A C30A -142(3) . . . . ?
C27A C28A C29A C55A 146(4) . . . . ?
C23A C28A C29A C55A -1(4) . . . . ?
C28A C29A C30A C54A 142(4) . . . . ?
C55A C29A C30A C54A -3(5) . . . . ?
C28A C29A C30A C31A -11(4) . . . . ?
C55A C29A C30A C31A -155(2) . . . . ?
C54A C30A C31A C32A -147(3) . . . . ?
C29A C30A C31A C32A 10(3) . . . . ?
C54A C30A C31A C35A -3(4) . . . . ?
C29A C30A C31A C35A 154(2) . . . . ?
C35A C31A C32A C27A -151(3) . . . . ?
C30A C31A C32A C27A -4(4) . . . . ?
C35A C31A C32A C33A -2(3) . . . . ?
C30A C31A C32A C33A 144(3) . . . . ?
C26A C27A C32A C31A 140(3) . . . . ?
C28A C27A C32A C31A -4(4) . . . . ?
C26A C27A C32A C33A -7(4) . . . . ?
C28A C27A C32A C33A -151(2) . . . . ?
C31A C32A C33A C77A -144(2) . . . . ?
C27A C32A C33A C77A 9(4) . . . . ?
C31A C32A C33A C34A 1(3) . . . . ?
C27A C32A C33A C34A 154(2) . . . . ?
C77A C33A C34A C35A 147(2) . . . . ?
C32A C33A C34A C35A 2(3) . . . . ?
C77A C33A C34A C39A 5(4) . . . . ?
C32A C33A C34A C39A -141(3) . . . . ?
C39A C34A C35A C36A -4(4) . . . . ?
C33A C34A C35A C36A -147(2) . . . . ?
C39A C34A C35A C31A 140(3) . . . . ?
C33A C34A C35A C31A -3(3) . . . . ?
C32A C31A C35A C34A 4(3) . . . . ?
C30A C31A C35A C34A -146(2) . . . . ?
C32A C31A C35A C36A 149(2) . . . . ?
C30A C31A C35A C36A -1(3) . . . . ?
C34A C35A C36A C37A -2(4) . . . . ?
C31A C35A C36A C37A -144(3) . . . . ?
C34A C35A C36A C50A 144(3) . . . . ?
C31A C35A C36A C50A 2(3) . . . . ?
C35A C36A C37A C49A 141(3) . . . . ?
C50A C36A C37A C49A -6(3) . . . . ?
C35A C36A C37A C38A 3(4) . . . . ?
C50A C36A C37A C38A -145(2) . . . . ?
C36A C37A C38A C39A 2(4) . . . . ?
C49A C37A C38A C39A -142(3) . . . . ?
C36A C37A C38A C43A 146(2) . . . . ?
C49A C37A C38A C43A 2(3) . . . . ?
C43A C38A C39A C40A 4(5) . . . . ?
C37A C38A C39A C40A 143(3) . . . . ?
C43A C38A C39A C34A -147(3) . . . . ?
C37A C38A C39A C34A -7(4) . . . . ?
C35A C34A C39A C38A 9(5) . . . . ?
C33A C34A C39A C38A 145(3) . . . . ?
C35A C34A C39A C40A -146(3) . . . . ?
C33A C34A C39A C40A -10(4) . . . . ?
C38A C39A C40A C41A 1(6) . . . . ?
C34A C39A C40A C41A 155(3) . . . . ?
C38A C39A C40A C78A -147(4) . . . . ?
C34A C39A C40A C78A 6(5) . . . . ?
C78A C40A C41A C72A 6(4) . . . . ?
C39A C40A C41A C72A -147(3) . . . . ?
C78A C40A C41A C42A 146(3) . . . . ?
C39A C40A C41A C42A -6(5) . . . . ?
C1A C2A C42A C41A 148(3) . . . . ?
C3A C2A C42A C41A -6(5) . . . . ?
C1A C2A C42A C43A 1(4) . . . . ?
C3A C2A C42A C43A -153(3) . . . . ?
C40A C41A C42A C2A -137(3) . . . . ?
C72A C41A C42A C2A -2(5) . . . . ?
C40A C41A C42A C43A 6(5) . . . . ?
C72A C41A C42A C43A 140(3) . . . . ?
C2A C42A C43A C38A 145(3) . . . . ?
C41A C42A C43A C38A 0(4) . . . . ?
C2A C42A C43A C44A 3(4) . . . . ?
C41A C42A C43A C44A -142(3) . . . . ?
C39A C38A C43A C42A -5(4) . . . . ?
C37A C38A C43A C42A -148(2) . . . . ?
C39A C38A C43A C44A 145(3) . . . . ?
C37A C38A C43A C44A 1(3) . . . . ?
C42A C43A C44A C45A -2(4) . . . . ?
C38A C43A C44A C45A -146(3) . . . . ?
C42A C43A C44A C49A 140(3) . . . . ?
C38A C43A C44A C49A -4(3) . . . . ?
C2A C1A C45A C44A 8(4) . . . . ?
C5A C1A C45A C44A 153(3) . . . . ?
C2A C1A C45A C46A -140(3) . . . . ?
C5A C1A C45A C46A 5(4) . . . . ?
C49A C44A C45A C1A -138(3) . . . . ?
C43A C44A C45A C1A -4(4) . . . . ?
C49A C44A C45A C46A 14(4) . . . . ?
C43A C44A C45A C46A 148(2) . . . . ?
C1A C45A C46A C47A 140(3) . . . . ?
C44A C45A C46A C47A -10(4) . . . . ?
C1A C45A C46A C67A -4(4) . . . . ?
C44A C45A C46A C67A -155(2) . . . . ?
C67A C46A C47A C63A 2(3) . . . . ?
C45A C46A C47A C63A -145(2) . . . . ?
C67A C46A C47A C48A 145(3) . . . . ?
C45A C46A C47A C48A -2(4) . . . . ?
C46A C47A C48A C49A 12(4) . . . . ?
C63A C47A C48A C49A 151(2) . . . . ?
C46A C47A C48A C51A -145(3) . . . . ?
C63A C47A C48A C51A -6(4) . . . . ?
C51A C48A C49A C37A 11(3) . . . . ?
C47A C48A C49A C37A -149(2) . . . . ?
C51A C48A C49A C44A 152(2) . . . . ?
C47A C48A C49A C44A -8(3) . . . . ?
C36A C37A C49A C48A -1(4) . . . . ?
C38A C37A C49A C48A 139(2) . . . . ?
C36A C37A C49A C44A -146(2) . . . . ?
C38A C37A C49A C44A -5(3) . . . . ?
C45A C44A C49A C48A -6(4) . . . . ?
C43A C44A C49A C48A -142(2) . . . . ?
C45A C44A C49A C37A 142(3) . . . . ?
C43A C44A C49A C37A 6(3) . . . . ?
C37A C36A C50A C51A 4(3) . . . . ?
C35A C36A C50A C51A -145(2) . . . . ?
C37A C36A C50A C54A 150(2) . . . . ?
C35A C36A C50A C54A 1(3) . . . . ?
C49A C48A C51A C52A -155(2) . . . . ?
C47A C48A C51A C52A 3(3) . . . . ?
C49A C48A C51A C50A -13(3) . . . . ?
C47A C48A C51A C50A 144(3) . . . . ?
C54A C50A C51A C52A -2(3) . . . . ?
C36A C50A C51A C52A 148(2) . . . . ?
C54A C50A C51A C48A -144(2) . . . . ?
C36A C50A C51A C48A 6(3) . . . . ?
C48A C51A C52A C53A 148(2) . . . . ?
C50A C51A C52A C53A 1(3) . . . . ?
C48A C51A C52A C62A 5(3) . . . . ?
C50A C51A C52A C62A -142(2) . . . . ?
C51A C52A C53A C56A -145(2) . . . . ?
C62A C52A C53A C56A -1(4) . . . . ?
C51A C52A C53A C54A 1(3) . . . . ?
C62A C52A C53A C54A 145(2) . . . . ?
C29A C30A C54A C53A -5(5) . . . . ?
C31A C30A C54A C53A 142(3) . . . . ?
C29A C30A C54A C50A -142(4) . . . . ?
C31A C30A C54A C50A 6(4) . . . . ?
C56A C53A C54A C30A 5(4) . . . . ?
C52A C53A C54A C30A -144(3) . . . . ?
C56A C53A C54A C50A 148(2) . . . . ?
C52A C53A C54A C50A -2(3) . . . . ?
C51A C50A C54A C30A 145(3) . . . . ?
C36A C50A C54A C30A -5(4) . . . . ?
C51A C50A C54A C53A 2(2) . . . . ?
C36A C50A C54A C53A -148(2) . . . . ?
C23A C22A C55A C29A 3(4) . . . . ?
C21A C22A C55A C29A -139(3) . . . . ?
C23A C22A C55A C56A 140(3) . . . . ?
C21A C22A C55A C56A -1(5) . . . . ?
C28A C29A C55A C22A -1(4) . . . . ?
C30A C29A C55A C22A 150(3) . . . . ?
C28A C29A C55A C56A -141(3) . . . . ?
C30A C29A C55A C56A 9(4) . . . . ?
C52A C53A C56A C57A -6(4) . . . . ?
C54A C53A C56A C57A -150(2) . . . . ?
C52A C53A C56A C55A 147(2) . . . . ?
C54A C53A C56A C55A 3(4) . . . . ?
C22A C55A C56A C53A -144(3) . . . . ?
C29A C55A C56A C53A -10(4) . . . . ?
C22A C55A C56A C57A 10(4) . . . . ?
C29A C55A C56A C57A 143(3) . . . . ?
C53A C56A C57A C61A 6(4) . . . . ?
C55A C56A C57A C61A -149(3) . . . . ?
C53A C56A C57A C58A 148(3) . . . . ?
C55A C56A C57A C58A -7(4) . . . . ?
C20A C21A C58A C59A -6(5) . . . . ?
C22A C21A C58A C59A 149(3) . . . . ?
C20A C21A C58A C57A -141(3) . . . . ?
C22A C21A C58A C57A 14(5) . . . . ?
C61A C57A C58A C21A 139(3) . . . . ?
C56A C57A C58A C21A -5(5) . . . . ?
C61A C57A C58A C59A 2(4) . . . . ?
C56A C57A C58A C59A -142(3) . . . . ?
C16A C15A C59A C58A -4(6) . . . . ?
C14A C15A C59A C58A -152(4) . . . . ?
C16A C15A C59A C60A 145(4) . . . . ?
C14A C15A C59A C60A -2(5) . . . . ?
C21A C58A C59A C15A 5(5) . . . . ?
C57A C58A C59A C15A 149(3) . . . . ?
C21A C58A C59A C60A -149(3) . . . . ?
C57A C58A C59A C60A -5(4) . . . . ?
C15A C59A C60A C65A -6(5) . . . . ?
C58A C59A C60A C65A 148(3) . . . . ?
C15A C59A C60A C61A -148(3) . . . . ?
C58A C59A C60A C61A 6(3) . . . . ?
C58A C57A C61A C62A -144(3) . . . . ?
C56A C57A C61A C62A 0(4) . . . . ?
C58A C57A C61A C60A 2(3) . . . . ?
C56A C57A C61A C60A 146(2) . . . . ?
C65A C60A C61A C62A -2(4) . . . . ?
C59A C60A C61A C62A 142(3) . . . . ?
C65A C60A C61A C57A -149(3) . . . . ?
C59A C60A C61A C57A -5(3) . . . . ?
C57A C61A C62A C63A 150(2) . . . . ?
C60A C61A C62A C63A 8(4) . . . . ?
C57A C61A C62A C52A -7(4) . . . . ?
C60A C61A C62A C52A -150(2) . . . . ?
C51A C52A C62A C61A 146(2) . . . . ?
C53A C52A C62A C61A 8(3) . . . . ?
C51A C52A C62A C63A -10(3) . . . . ?
C53A C52A C62A C63A -149(2) . . . . ?
C46A C47A C63A C64A 1(3) . . . . ?
C48A C47A C63A C64A -144(2) . . . . ?
C46A C47A C63A C62A 144(2) . . . . ?
C48A C47A C63A C62A 0(3) . . . . ?
C61A C62A C63A C47A -150(2) . . . . ?
C52A C62A C63A C47A 7(3) . . . . ?
C61A C62A C63A C64A -12(4) . . . . ?
C52A C62A C63A C64A 145(2) . . . . ?
C47A C63A C64A C67A -3(4) . . . . ?
C62A C63A C64A C67A -145(3) . . . . ?
C47A C63A C64A C65A 151(3) . . . . ?
C62A C63A C64A C65A 10(4) . . . . ?
C67A C64A C65A C66A 3(4) . . . . ?
C63A C64A C65A C66A -148(3) . . . . ?
C67A C64A C65A C60A 148(3) . . . . ?
C63A C64A C65A C60A -4(5) . . . . ?
C61A C60A C65A C66A 144(3) . . . . ?
C59A C60A C65A C66A 6(4) . . . . ?
C61A C60A C65A C64A 0(4) . . . . ?
C59A C60A C65A C64A -138(3) . . . . ?
C64A C65A C66A C14A 146(3) . . . . ?
C60A C65A C66A C14A 1(4) . . . . ?
C64A C65A C66A C7A 0(5) . . . . ?
C60A C65A C66A C7A -146(3) . . . . ?
C13A C14A C66A C65A -148(3) . . . . ?
C15A C14A C66A C65A -9(5) . . . . ?
C13A C14A C66A C7A 6(3) . . . . ?
C15A C14A C66A C7A 144(3) . . . . ?
C6A C7A C66A C65A 0(5) . . . . ?
C8A C7A C66A C65A 147(3) . . . . ?
C6A C7A C66A C14A -150(3) . . . . ?
C8A C7A C66A C14A -3(4) . . . . ?
C65A C64A C67A C6A -6(4) . . . . ?
C63A C64A C67A C6A 148(2) . . . . ?
C65A C64A C67A C46A -149(3) . . . . ?
C63A C64A C67A C46A 5(3) . . . . ?
C7A C6A C67A C64A 6(4) . . . . ?
C5A C6A C67A C64A -141(3) . . . . ?
C7A C6A C67A C46A 144(3) . . . . ?
C5A C6A C67A C46A -3(5) . . . . ?
C47A C46A C67A C64A -4(3) . . . . ?
C45A C46A C67A C64A 147(3) . . . . ?
C47A C46A C67A C6A -148(3) . . . . ?
C45A C46A C67A C6A 3(4) . . . . ?
C12A C11A C68A C80A -3(4) . . . . ?
C10A C11A C68A C80A 143(3) . . . . ?
C12A C11A C68A C69A -147(2) . . . . ?
C10A C11A C68A C69A -1(3) . . . . ?
C80A C68A C69A C70A -151(2) . . . . ?
C11A C68A C69A C70A -1(3) . . . . ?
C80A C68A C69A C74A -8(4) . . . . ?
C11A C68A C69A C74A 142(3) . . . . ?
C74A C69A C70A C71A 2(4) . . . . ?
C68A C69A C70A C71A 146(3) . . . . ?
C74A C69A C70A C10A -142(2) . . . . ?
C68A C69A C70A C10A 3(3) . . . . ?
C9A C10A C70A C71A -5(5) . . . . ?
C11A C10A C70A C71A -151(2) . . . . ?
C9A C10A C70A C69A 142(4) . . . . ?
C11A C10A C70A C69A -3(3) . . . . ?
C69A C70A C71A C3A -148(3) . . . . ?
C10A C70A C71A C3A -3(4) . . . . ?
C69A C70A C71A C72A 8(4) . . . . ?
C10A C70A C71A C72A 152(2) . . . . ?
C2A C3A C71A C70A 140(3) . . . . ?
C4A C3A C71A C70A 8(4) . . . . ?
C2A C3A C71A C72A -15(4) . . . . ?
C4A C3A C71A C72A -147(2) . . . . ?
C40A C41A C72A C73A -3(3) . . . . ?
C42A C41A C72A C73A -141(3) . . . . ?
C40A C41A C72A C71A 140(3) . . . . ?
C42A C41A C72A C71A 2(5) . . . . ?
C70A C71A C72A C73A -12(4) . . . . ?
C3A C71A C72A C73A 145(3) . . . . ?
C70A C71A C72A C41A -150(3) . . . . ?
C3A C71A C72A C41A 7(4) . . . . ?
C41A C72A C73A C74A 150(3) . . . . ?
C71A C72A C73A C74A 7(4) . . . . ?
C41A C72A C73A C78A -1(3) . . . . ?
C71A C72A C73A C78A -144(2) . . . . ?
C72A C73A C74A C75A -153(3) . . . . ?
C78A C73A C74A C75A -5(4) . . . . ?
C72A C73A C74A C69A 2(4) . . . . ?
C78A C73A C74A C69A 150(2) . . . . ?
C70A C69A C74A C75A 149(2) . . . . ?
C68A C69A C74A C75A 12(4) . . . . ?
C70A C69A C74A C73A -7(4) . . . . ?
C68A C69A C74A C73A -144(3) . . . . ?
C73A C74A C75A C79A 147(3) . . . . ?
C69A C74A C75A C79A -7(3) . . . . ?
C73A C74A C75A C76A 9(4) . . . . ?
C69A C74A C75A C76A -145(3) . . . . ?
C27A C26A C76A C75A -148(3) . . . . ?
C25A C26A C76A C75A -5(3) . . . . ?
C27A C26A C76A C77A 6(5) . . . . ?
C25A C26A C76A C77A 148(2) . . . . ?
C74A C75A C76A C26A 146(3) . . . . ?
C79A C75A C76A C26A 7(4) . . . . ?
C74A C75A C76A C77A -7(4) . . . . ?
C79A C75A C76A C77A -146(3) . . . . ?
C32A C33A C77A C76A -4(4) . . . . ?
C34A C33A C77A C76A -145(3) . . . . ?
C32A C33A C77A C78A 144(3) . . . . ?
C34A C33A C77A C78A 4(3) . . . . ?
C26A C76A C77A C33A -3(4) . . . . ?
C75A C76A C77A C33A 148(3) . . . . ?
C26A C76A C77A C78A -152(3) . . . . ?
C75A C76A C77A C78A -1(4) . . . . ?
C41A C40A C78A C73A -6(3) . . . . ?
C39A C40A C78A C73A 145(3) . . . . ?
C41A C40A C78A C77A -148(3) . . . . ?
C39A C40A C78A C77A 3(5) . . . . ?
C72A C73A C78A C40A 4(3) . . . . ?
C74A C73A C78A C40A -147(3) . . . . ?
C72A C73A C78A C77A 149(3) . . . . ?
C74A C73A C78A C77A -3(4) . . . . ?
C33A C77A C78A C40A -8(4) . . . . ?
C76A C77A C78A C40A 142(3) . . . . ?
C33A C77A C78A C73A -145(3) . . . . ?
C76A C77A C78A C73A 5(4) . . . . ?
C74A C75A C79A C80A 1(4) . . . . ?
C76A C75A C79A C80A 144(3) . . . . ?
C74A C75A C79A C25A -148(2) . . . . ?
C76A C75A C79A C25A -5(3) . . . . ?
C24A C25A C79A C80A -6(4) . . . . ?
C26A C25A C79A C80A -148(3) . . . . ?
C24A C25A C79A C75A 143(3) . . . . ?
C26A C25A C79A C75A 2(3) . . . . ?
C11A C68A C80A C79A -143(3) . . . . ?
C69A C68A C80A C79A 1(4) . . . . ?
C11A C68A C80A C18A 6(4) . . . . ?
C69A C68A C80A C18A 150(2) . . . . ?
C75A C79A C80A C68A 2(5) . . . . ?
C25A C79A C80A C68A 146(3) . . . . ?
C75A C79A C80A C18A -150(2) . . . . ?
C25A C79A C80A C18A -6(3) . . . . ?
C19A C18A C80A C68A -143(3) . . . . ?
C17A C18A C80A C68A -4(3) . . . . ?
C19A C18A C80A C79A 11(4) . . . . ?
C17A C18A C80A C79A 150(2) . . . . ?
C4P N1P C1P C20P -178.7(15) . . . . ?
Ni1P N1P C1P C20P 2(2) . . . . ?
C4P N1P C1P C2P -1.1(15) . . . . ?
Ni1P N1P C1P C2P 179.3(9) . . . . ?
C20P C1P C2P C3P 179.8(15) . . . . ?
N1P C1P C2P C3P 2.1(17) . . . . ?
C20P C1P C2P C21P -1(2) . . . . ?
N1P C1P C2P C21P -178.2(15) . . . . ?
C1P C2P C3P C4P -2.1(17) . . . . ?
C21P C2P C3P C4P 178.2(16) . . . . ?
C1P C2P C3P C23P 179.1(15) . . . . ?
C21P C2P C3P C23P -1(3) . . . . ?
C1P N1P C4P C5P 179.2(14) . . . . ?
Ni1P N1P C4P C5P -1(2) . . . . ?
C1P N1P C4P C3P -0.2(15) . . . . ?
Ni1P N1P C4P C3P 179.4(9) . . . . ?
C2P C3P C4P C5P -177.8(15) . . . . ?
C23P C3P C4P C5P 1(2) . . . . ?
C2P C3P C4P N1P 1.6(17) . . . . ?
C23P C3P C4P N1P -179.5(13) . . . . ?
N1P C4P C5P C6P -2(2) . . . . ?
C3P C4P C5P C6P 177.6(14) . . . . ?
C4P C5P C6P N2P 4(2) . . . . ?
C4P C5P C6P C7P -176.2(15) . . . . ?
C9P N2P C6P C5P -178.6(14) . . . . ?
Ni1P N2P C6P C5P -3(2) . . . . ?
C9P N2P C6P C7P 1.7(15) . . . . ?
Ni1P N2P C6P C7P 176.9(9) . . . . ?
C5P C6P C7P C8P 177.4(14) . . . . ?
N2P C6P C7P C8P -2.9(16) . . . . ?
C5P C6P C7P C25P 5(2) . . . . ?
N2P C6P C7P C25P -175.3(12) . . . . ?
C6P C7P C8P C9P 2.8(17) . . . . ?
C25P C7P C8P C9P 174.6(15) . . . . ?
C6P C7P C8P C27P -178.7(15) . . . . ?
C25P C7P C8P C27P -7(3) . . . . ?
C6P N2P C9P C10P -179.4(15) . . . . ?
Ni1P N2P C9P C10P 5(2) . . . . ?
C6P N2P C9P C8P 0.1(16) . . . . ?
Ni1P N2P C9P C8P -175.3(10) . . . . ?
C7P C8P C9P C10P 177.6(15) . . . . ?
C27P C8P C9P C10P -1(3) . . . . ?
C7P C8P C9P N2P -1.9(18) . . . . ?
C27P C8P C9P N2P 179.5(13) . . . . ?
N2P C9P C10P C11P -5(3) . . . . ?
C8P C9P C10P C11P 175.5(16) . . . . ?
C9P C10P C11P N3P 3(2) . . . . ?
C9P C10P C11P C12P -176.2(14) . . . . ?
C14P N3P C11P C10P -178.4(14) . . . . ?
Ni1P N3P C11P C10P -2(2) . . . . ?
C14P N3P C11P C12P 1.3(14) . . . . ?
Ni1P N3P C11P C12P 177.6(8) . . . . ?
C10P C11P C12P C13P 179.4(14) . . . . ?
N3P C11P C12P C13P -0.3(16) . . . . ?
C10P C11P C12P C29P 0(2) . . . . ?
N3P C11P C12P C29P -179.4(13) . . . . ?
C29P C12P C13P C14P 178.2(16) . . . . ?
C11P C12P C13P C14P -0.8(16) . . . . ?
C29P C12P C13P C31P 2(3) . . . . ?
C11P C12P C13P C31P -176.9(14) . . . . ?
C11P N3P C14P C15P 178.6(13) . . . . ?
Ni1P N3P C14P C15P 2(2) . . . . ?
C11P N3P C14P C13P -1.8(14) . . . . ?
Ni1P N3P C14P C13P -177.9(9) . . . . ?
C12P C13P C14P N3P 1.7(17) . . . . ?
C31P C13P C14P N3P 178.3(12) . . . . ?
C12P C13P C14P C15P -178.6(15) . . . . ?
C31P C13P C14P C15P -2(2) . . . . ?
N3P C14P C15P C16P -4(2) . . . . ?
C13P C14P C15P C16P 176.4(14) . . . . ?
C14P C15P C16P N4P 4(2) . . . . ?
C14P C15P C16P C17P -176.7(15) . . . . ?
C19P N4P C16P C15P -179.0(14) . . . . ?
Ni1P N4P C16P C15P -3(2) . . . . ?
C19P N4P C16P C17P 1.8(16) . . . . ?
Ni1P N4P C16P C17P 178.0(10) . . . . ?
C15P C16P C17P C18P -179.4(14) . . . . ?
N4P C16P C17P C18P -0.2(18) . . . . ?
C15P C16P C17P C33P 2(3) . . . . ?
N4P C16P C17P C33P -179.1(14) . . . . ?
C16P C17P C18P C19P -1.4(18) . . . . ?
C33P C17P C18P C19P 177.4(17) . . . . ?
C16P C17P C18P C35P -173.1(16) . . . . ?
C33P C17P C18P C35P 6(3) . . . . ?
C16P N4P C19P C18P -2.8(18) . . . . ?
Ni1P N4P C19P C18P -178.9(11) . . . . ?
C16P N4P C19P C20P -179.9(15) . . . . ?
Ni1P N4P C19P C20P 4(2) . . . . ?
C17P C18P C19P N4P 3(2) . . . . ?
C35P C18P C19P N4P 174.6(16) . . . . ?
C17P C18P C19P C20P 179.8(16) . . . . ?
C35P C18P C19P C20P -8(3) . . . . ?
N1P C1P C20P C19P 1(3) . . . . ?
C2P C1P C20P C19P -176.6(15) . . . . ?
N4P C19P C20P C1P -4(3) . . . . ?
C18P C19P C20P C1P 179.6(17) . . . . ?
C3P C2P C21P C22P -91(2) . . . . ?
C1P C2P C21P C22P 90(2) . . . . ?
C2P C3P C23P C24P 93(2) . . . . ?
C4P C3P C23P C24P -86(2) . . . . ?
C8P C7P C25P C26P -90(2) . . . . ?
C6P C7P C25P C26P 81(2) . . . . ?
C7P C8P C27P C28P 101.6(17) . . . . ?
C9P C8P C27P C28P -80.1(19) . . . . ?
C13P C12P C29P C30P -102(2) . . . . ?
C11P C12P C29P C30P 76.5(18) . . . . ?
C12P C13P C31P C32P 96(2) . . . . ?
C14P C13P C31P C32P -79.4(18) . . . . ?
C18P C17P C33P C34P -100(2) . . . . ?
C16P C17P C33P C34P 79(2) . . . . ?
C17P C18P C35P C36P 91(2) . . . . ?
C19P C18P C35P C36P -79(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         2.771
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.302

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ho2lun@c80-190k
_database_code_depnum_ccdc_archive 'CCDC 1947206'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-190k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_ho2lun@c80-190k     
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-190k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.760(3)
_cell_length_b                   15.460(3)
_cell_length_c                   17.790(4)
_cell_angle_alpha                81.26(3)
_cell_angle_beta                 74.34(3)
_cell_angle_gamma                86.42(3)
_cell_volume                     3862.4(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    46367
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46367
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         31.752
_diffrn_reflns_theta_full        31.752
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.904
_reflns_number_total             11923
_reflns_number_gt                9856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1331P)²+15.9889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11923
_refine_ls_number_parameters     1321
_refine_ls_number_restraints     825
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2222
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5580(2) 0.1452(2) 0.17184(18) 0.0742(7) Uani 0.3510(17) 1 d . U P A 1
Ho1 Ho 0.32796(14) 0.2442(2) 0.19525(13) 0.0702(6) Uani 0.3510(17) 1 d . U P A
1
Ho2 Ho 0.43742(18) 0.23013(18) 0.34726(10) 0.0672(6) Uani 0.3510(17) 1 d . U P
A 1
N1 N 0.4427(3) 0.2084(3) 0.2378(3) 0.0291(11) Uani 1 1 d . . . A 1
Lu2 Lu 0.5337(4) 0.1100(3) 0.2200(3) 0.1821(19) Uani 0.3120(17) 1 d . U P B 2
Ho3 Ho 0.3714(3) 0.2874(2) 0.17067(17) 0.0762(7) Uani 0.3120(17) 1 d . U P B 2
Ho4 Ho 0.38915(19) 0.2027(2) 0.35465(9) 0.0766(7) Uani 0.3120(17) 1 d . U P B 2
Ho5 Ho 0.4195(4) 0.2771(4) 0.3257(3) 0.1155(18) Uani 0.205(2) 1 d . U P C 3
Ho8 Ho 0.4007(7) 0.2494(9) 0.1426(5) 0.112(3) Uani 0.092(2) 1 d . U P C 3
Ho6 Ho 0.4139(6) 0.3261(3) 0.1839(3) 0.094(2) Uani 0.116(2) 1 d . U P D 4
Ho7 Ho 0.3485(5) 0.1645(4) 0.3396(4) 0.084(2) Uani 0.097(2) 1 d . U P D 4
Lu3 Lu 0.5608(4) 0.1580(5) 0.1834(4) 0.170(2) Uani 0.3369(19) 1 d . U P D 4
Ho9 Ho 0.3460(7) 0.1913(9) 0.1805(7) 0.088(3) Uani 0.075(2) 1 d . U P E 5
Ho10 Ho 0.4331(10) 0.3335(9) 0.2538(9) 0.074(5) Uiso 0.0352(17) 1 d . . P F 6
Ho11 Ho 0.3109(8) 0.1797(7) 0.2395(8) 0.082(4) Uiso 0.055(2) 1 d . . P F 6
C1A C 0.2174(10) 0.3461(9) 0.3475(8) 0.098(4) Uani 1 1 d . U . A 1
C2A C 0.1962(9) 0.2620(11) 0.3939(9) 0.108(4) Uani 1 1 d . U . A 1
C3A C 0.1641(7) 0.2014(10) 0.3524(8) 0.093(3) Uani 1 1 d . U . A 1
C4A C 0.1595(7) 0.2506(11) 0.2752(10) 0.105(4) Uani 1 1 d . U . A 1
C5A C 0.1888(10) 0.3354(12) 0.2675(11) 0.136(5) Uani 1 1 d . U . A 1
C6A C 0.2309(12) 0.3814(11) 0.2026(11) 0.128(5) Uani 1 1 d . U . A 1
C7A C 0.2447(10) 0.3454(10) 0.1305(9) 0.109(4) Uani 1 1 d . U . A 1
C8A C 0.2191(9) 0.2583(11) 0.1332(8) 0.104(3) Uani 1 1 d . U . A 1
C9A C 0.1753(8) 0.2052(11) 0.2083(9) 0.106(4) Uani 1 1 d . U . A 1
C10A C 0.1965(9) 0.1177(11) 0.2195(10) 0.116(4) Uani 1 1 d . U . A 1
C11A C 0.2669(11) 0.0755(10) 0.1556(10) 0.116(4) Uani 1 1 d . U . A 1
C12A C 0.3125(13) 0.1273(10) 0.0867(9) 0.114(4) Uani 1 1 d . U . A 1
C13A C 0.2898(11) 0.2152(10) 0.0736(8) 0.108(4) Uani 1 1 d . U . A 1
C14A C 0.3620(10) 0.2780(10) 0.0319(7) 0.101(3) Uani 1 1 d . U . A 1
C15A C 0.4612(11) 0.2507(9) 0.0031(5) 0.093(3) Uani 1 1 d . U . A 1
C16A C 0.4823(11) 0.1632(7) 0.0112(5) 0.090(3) Uani 1 1 d . U . A 1
C17A C 0.4066(12) 0.0994(8) 0.0544(7) 0.097(3) Uani 1 1 d . U . A 1
C18A C 0.4408(13) 0.0252(8) 0.0964(8) 0.109(4) Uani 1 1 d . U . A 1
C19A C 0.5478(13) 0.0393(8) 0.0761(8) 0.111(4) Uani 1 1 d . U . A 1
C20A C 0.5697(11) 0.1245(7) 0.0246(6) 0.088(3) Uani 1 1 d . U . A 1
C21A C 0.6406(10) 0.1848(10) 0.0280(7) 0.104(4) Uani 1 1 d . U . A 1
C22A C 0.6979(10) 0.1483(12) 0.0751(10) 0.123(4) Uani 1 1 d . U . A 1
C23A C 0.6778(9) 0.0601(9) 0.1218(8) 0.097(3) Uani 1 1 d . U . A 1
C24A C 0.6015(15) 0.0073(10) 0.1255(11) 0.137(5) Uani 1 1 d . U . A 1
C25A C 0.5472(14) -0.0397(7) 0.1997(9) 0.122(4) Uani 1 1 d . U . A 1
C26A C 0.5782(13) -0.0307(8) 0.2686(11) 0.118(4) Uani 1 1 d . U . A 1
C27A C 0.6520(11) 0.0303(11) 0.2714(10) 0.118(4) Uani 1 1 d . U . A 1
C28A C 0.6995(10) 0.0733(13) 0.2047(11) 0.136(5) Uani 1 1 d . U . A 1
C29A C 0.7269(7) 0.1585(11) 0.1978(10) 0.107(4) Uani 1 1 d . U . A 1
C30A C 0.7046(8) 0.2075(12) 0.2670(10) 0.109(4) Uani 1 1 d . U . A 1
C31A C 0.6586(8) 0.1563(11) 0.3396(8) 0.100(3) Uani 1 1 d . U . A 1
C32A C 0.6335(9) 0.0708(10) 0.3394(8) 0.102(4) Uani 1 1 d . U . A 1
C33A C 0.5445(10) 0.0532(9) 0.4029(8) 0.105(4) Uani 1 1 d . U . A 1
C34A C 0.5190(10) 0.1374(10) 0.4429(7) 0.099(3) Uani 1 1 d . U . A 1
C35A C 0.5912(10) 0.1979(9) 0.4011(8) 0.098(3) Uani 1 1 d . U . A 1
C36A C 0.5738(12) 0.2858(10) 0.3883(9) 0.114(4) Uani 1 1 d . U . A 1
C37A C 0.4789(12) 0.3178(9) 0.4257(8) 0.104(3) Uani 1 1 d . U . A 1
C38A C 0.4042(12) 0.2535(8) 0.4704(6) 0.097(3) Uani 1 1 d . U . A 1
C39A C 0.4235(11) 0.1623(9) 0.4778(6) 0.097(3) Uani 1 1 d . U . A 1
C40A C 0.3568(10) 0.1054(8) 0.4729(6) 0.090(3) Uani 1 1 d . U . A 1
C41A C 0.2660(8) 0.1353(8) 0.4591(6) 0.083(3) Uani 1 1 d . U . A 1
C42A C 0.2444(9) 0.2280(10) 0.4492(7) 0.101(3) Uani 1 1 d . U . A 1
C43A C 0.3147(10) 0.2909(8) 0.4551(6) 0.088(3) Uani 1 1 d . U . A 1
C44A C 0.3350(13) 0.3716(9) 0.4008(8) 0.113(4) Uani 1 1 d . U . A 1
C45A C 0.2888(16) 0.4013(10) 0.3450(10) 0.140(5) Uani 1 1 d . U . A 1
C46A C 0.3360(16) 0.4500(8) 0.2727(10) 0.135(5) Uani 1 1 d . U . A 1
C47A C 0.4333(15) 0.4668(6) 0.2534(11) 0.121(4) Uani 1 1 d . U . A 1
C48A C 0.4849(17) 0.4333(9) 0.3084(11) 0.132(4) Uani 1 1 d . U . A 1
C49A C 0.4431(13) 0.3902(8) 0.3816(8) 0.111(4) Uani 1 1 d . U . A 1
C50A C 0.6212(11) 0.3368(10) 0.3184(10) 0.121(4) Uani 1 1 d . U . A 1
C51A C 0.5775(15) 0.4087(10) 0.2771(12) 0.136(5) Uani 1 1 d . U . A 1
C52A C 0.6109(13) 0.4156(9) 0.1973(11) 0.131(4) Uani 1 1 d . U . A 1
C53A C 0.6834(11) 0.3429(12) 0.1823(11) 0.130(4) Uani 1 1 d . U . A 1
C54A C 0.6907(10) 0.2929(12) 0.2531(11) 0.121(4) Uani 1 1 d . U . A 1
C55A C 0.7232(8) 0.2119(12) 0.1213(10) 0.109(4) Uani 1 1 d . U . A 1
C56A C 0.6992(8) 0.3016(12) 0.1186(9) 0.109(4) Uani 1 1 d . U . A 1
C57A C 0.6445(10) 0.3379(11) 0.0639(9) 0.116(4) Uani 1 1 d . U . A 1
C58A C 0.6173(9) 0.2758(8) 0.0190(6) 0.086(3) Uani 1 1 d . U . A 1
C59A C 0.5251(10) 0.3087(8) 0.0059(5) 0.091(3) Uani 1 1 d . U . A 1
C60A C 0.4976(11) 0.3897(8) 0.0400(7) 0.101(4) Uani 1 1 d . U . A 1
C61A C 0.5720(14) 0.4064(9) 0.0747(9) 0.127(4) Uani 1 1 d . U . A 1
C62A C 0.5599(17) 0.4416(9) 0.1421(12) 0.146(5) Uani 1 1 d . U . A 1
C63A C 0.4676(16) 0.4716(6) 0.1697(11) 0.133(5) Uani 1 1 d . U . A 1
C64A C 0.3835(15) 0.4561(7) 0.1401(9) 0.123(4) Uani 1 1 d . U . A 1
C65A C 0.3995(15) 0.4116(10) 0.0752(9) 0.127(4) Uani 1 1 d . U . A 1
C66A C 0.3352(12) 0.3622(10) 0.0675(9) 0.115(4) Uani 1 1 d . U . A 1
C67A C 0.3062(14) 0.4433(8) 0.2045(10) 0.126(5) Uani 1 1 d . U . A 1
C68A C 0.1852(8) 0.1122(12) 0.3557(9) 0.110(4) Uani 1 1 d . U . A 1
C69A C 0.2390(9) 0.0769(10) 0.4136(8) 0.097(3) Uani 1 1 d . U . A 1
C70A C 0.3104(13) 0.0097(9) 0.3979(9) 0.116(4) Uani 1 1 d . U . A 1
C71A C 0.3257(15) -0.0280(9) 0.3296(11) 0.129(4) Uani 1 1 d . U . A 1
C72A C 0.2727(12) 0.0002(9) 0.2798(10) 0.116(4) Uani 1 1 d . U . A 1
C73A C 0.1997(10) 0.0726(11) 0.2916(10) 0.116(4) Uani 1 1 d . U . A 1
C74A C 0.3048(14) 0.0060(10) 0.1992(12) 0.128(4) Uani 1 1 d . U . A 1
C75A C 0.3934(15) -0.0193(8) 0.1677(10) 0.122(4) Uani 1 1 d . U . A 1
C76A C 0.4478(14) -0.0524(6) 0.2218(10) 0.110(4) Uani 1 1 d . U . A 1
C77A C 0.4159(14) -0.0544(6) 0.3045(11) 0.120(4) Uani 1 1 d . U . A 1
C78A C 0.4976(14) -0.0408(7) 0.3313(9) 0.113(4) Uani 1 1 d . U . A 1
C79A C 0.4776(13) 0.0030(9) 0.3992(9) 0.121(4) Uani 1 1 d . U . A 1
C80A C 0.3838(11) 0.0253(8) 0.4341(7) 0.097(3) Uani 1 1 d . U . A 1
Ni1P Ni 0.07409(5) 0.45852(4) 0.41949(4) 0.0235(2) Uani 1 1 d . . . G 1
N1P N 0.0379(3) 0.4824(3) 0.3200(3) 0.0265(10) Uani 1 1 d . . . G 1
N2P N -0.0028(3) 0.3532(3) 0.4500(3) 0.0248(10) Uani 1 1 d . . . G 1
N3P N 0.1145(3) 0.4317(3) 0.5173(3) 0.0267(10) Uani 1 1 d . . . G 1
N4P N 0.1549(3) 0.5611(3) 0.3871(3) 0.0273(10) Uani 1 1 d . . . G 1
C1P C 0.1290(4) 0.6128(4) 0.2579(4) 0.0370(15) Uani 1 1 d . . . G 1
H1P H 0.144611 0.655845 0.212519 0.044 Uiso 1 1 calc R U . G 1
C2P C 0.0674(4) 0.5488(4) 0.2591(4) 0.0322(13) Uani 1 1 d . . . G 1
C3P C 0.0279(5) 0.5424(4) 0.1938(4) 0.0394(15) Uani 1 1 d . . . G 1
C4P C -0.0279(4) 0.4715(4) 0.2166(4) 0.0353(14) Uani 1 1 d . . . G 1
C5P C -0.0665(4) 0.3604(4) 0.3366(4) 0.0286(12) Uani 1 1 d . . . G 1
H5P H -0.107860 0.334150 0.314454 0.034 Uiso 1 1 calc R U . G 1
C6P C -0.0562(4) 0.3214(3) 0.4079(4) 0.0273(12) Uani 1 1 d . . . G 1
C7P C -0.0990(4) 0.2405(4) 0.4491(4) 0.0307(13) Uani 1 1 d . . . G 1
C8P C -0.0732(4) 0.2231(3) 0.5175(4) 0.0325(14) Uani 1 1 d . . . G 1
C9P C -0.0128(4) 0.2939(3) 0.5170(4) 0.0277(12) Uani 1 1 d . . . G 1
C10P C 0.0293(4) 0.2976(3) 0.5764(3) 0.0288(12) Uani 1 1 d . . . G 1
H10P H 0.015141 0.253488 0.620947 0.035 Uiso 1 1 calc R U . G 1
C11P C 0.0905(4) 0.3612(3) 0.5753(4) 0.0282(12) Uani 1 1 d . . . G 1
C12P C 0.1391(4) 0.3614(4) 0.6362(4) 0.0325(13) Uani 1 1 d . . . G 1
C13P C 0.1923(4) 0.4342(4) 0.6148(4) 0.0313(13) Uani 1 1 d . . . G 1
C14P C 0.1767(4) 0.4767(3) 0.5416(4) 0.0265(12) Uani 1 1 d . . . G 1
C15P C 0.2207(4) 0.5522(3) 0.4999(4) 0.0293(13) Uani 1 1 d . . . G 1
H15P H 0.261401 0.578797 0.522414 0.035 Uiso 1 1 calc R U . G 1
C16P C 0.2098(4) 0.5911(3) 0.4288(4) 0.0286(13) Uani 1 1 d . . . G 1
C17P C 0.2593(4) 0.6683(3) 0.3847(4) 0.0329(14) Uani 1 1 d . . . G 1
C18P C 0.2355(4) 0.6850(4) 0.3157(4) 0.0357(14) Uani 1 1 d . . . G 1
C19P C 0.1695(4) 0.6183(3) 0.3183(4) 0.0312(13) Uani 1 1 d . . . G 1
C20P C -0.0215(4) 0.4352(4) 0.2941(4) 0.0290(12) Uani 1 1 d . . . G 1
C21P C 0.0499(5) 0.6014(6) 0.1168(5) 0.056(2) Uani 1 1 d . . . G 1
H21A H 0.055642 0.661991 0.126489 0.067 Uiso 1 1 calc R U . G 1
H21B H -0.002991 0.601116 0.092452 0.067 Uiso 1 1 calc R U . G 1
C22P C 0.1401(7) 0.5748(9) 0.0595(6) 0.090(4) Uani 1 1 d . . . G 1
H22A H 0.151085 0.615545 0.010241 0.135 Uiso 1 1 calc R U . G 1
H22B H 0.192992 0.576295 0.082757 0.135 Uiso 1 1 calc R U . G 1
H22C H 0.134337 0.515397 0.048707 0.135 Uiso 1 1 calc R U . G 1
C23P C -0.0833(5) 0.4325(5) 0.1704(4) 0.0454(17) Uani 1 1 d . . . G 1
H23A H -0.094671 0.478130 0.128251 0.054 Uiso 1 1 calc R U . G 1
H23B H -0.145240 0.414591 0.205981 0.054 Uiso 1 1 calc R U . G 1
C24P C -0.0346(6) 0.3540(6) 0.1333(5) 0.066(2) Uani 1 1 d . . . G 1
H24A H -0.074124 0.332071 0.104327 0.099 Uiso 1 1 calc R U . G 1
H24B H 0.026144 0.371489 0.096853 0.099 Uiso 1 1 calc R U . G 1
H24C H -0.024477 0.307885 0.174663 0.099 Uiso 1 1 calc R U . G 1
C25P C -0.1594(5) 0.1869(4) 0.4185(4) 0.0404(16) Uani 1 1 d . . . G 1
H25A H -0.202835 0.226577 0.394893 0.048 Uiso 1 1 calc R U . G 1
H25B H -0.197999 0.147402 0.463112 0.048 Uiso 1 1 calc R U . G 1
C26P C -0.1016(6) 0.1326(5) 0.3570(6) 0.067(3) Uani 1 1 d . . . G 1
H26A H -0.143909 0.099010 0.338956 0.100 Uiso 1 1 calc R U . G 1
H26B H -0.064310 0.171438 0.312096 0.100 Uiso 1 1 calc R U . G 1
H26C H -0.059474 0.092256 0.380321 0.100 Uiso 1 1 calc R U . G 1
C27P C -0.0946(5) 0.1465(4) 0.5805(4) 0.0404(16) Uani 1 1 d . . . G 1
H27A H -0.149078 0.116035 0.575092 0.048 Uiso 1 1 calc R U . G 1
H27B H -0.112998 0.167688 0.632438 0.048 Uiso 1 1 calc R U . G 1
C28P C -0.0127(6) 0.0814(4) 0.5786(5) 0.0503(18) Uani 1 1 d . . . G 1
H28A H -0.031349 0.032717 0.621390 0.075 Uiso 1 1 calc R U . G 1
H28B H 0.005019 0.058871 0.527853 0.075 Uiso 1 1 calc R U . G 1
H28C H 0.041134 0.110575 0.585255 0.075 Uiso 1 1 calc R U . G 1
C29P C 0.1328(5) 0.2905(4) 0.7051(4) 0.0425(16) Uani 1 1 d . . . G 1
H29A H 0.066614 0.272254 0.726414 0.051 Uiso 1 1 calc R U . G 1
H29B H 0.151668 0.314301 0.747162 0.051 Uiso 1 1 calc R U . G 1
C30P C 0.1951(7) 0.2105(5) 0.6834(5) 0.058(2) Uani 1 1 d . . . G 1
H30A H 0.188367 0.166436 0.730265 0.086 Uiso 1 1 calc R U . G 1
H30B H 0.175820 0.185879 0.642642 0.086 Uiso 1 1 calc R U . G 1
H30C H 0.260895 0.227935 0.663395 0.086 Uiso 1 1 calc R U . G 1
C31P C 0.2607(5) 0.4622(4) 0.6547(4) 0.0397(15) Uani 1 1 d . . . G 1
H31A H 0.241111 0.438950 0.711537 0.048 Uiso 1 1 calc R U . G 1
H31B H 0.259305 0.526913 0.649741 0.048 Uiso 1 1 calc R U . G 1
C32P C 0.3608(5) 0.4304(5) 0.6196(6) 0.060(2) Uani 1 1 d . . . G 1
H32A H 0.402998 0.450110 0.647341 0.089 Uiso 1 1 calc R U . G 1
H32B H 0.362757 0.366275 0.625360 0.089 Uiso 1 1 calc R U . G 1
H32C H 0.380948 0.454223 0.563575 0.089 Uiso 1 1 calc R U . G 1
C33P C 0.3261(5) 0.7184(4) 0.4130(4) 0.0408(16) Uani 1 1 d . . . G 1
H33A H 0.303545 0.715665 0.470962 0.049 Uiso 1 1 calc R U . G 1
H33B H 0.324996 0.780592 0.389492 0.049 Uiso 1 1 calc R U . G 1
C34P C 0.4267(6) 0.6830(7) 0.3918(6) 0.065(2) Uani 1 1 d . . . G 1
H34A H 0.466398 0.717692 0.411443 0.097 Uiso 1 1 calc R U . G 1
H34B H 0.428578 0.621773 0.415864 0.097 Uiso 1 1 calc R U . G 1
H34C H 0.450040 0.686735 0.334349 0.097 Uiso 1 1 calc R U . G 1
C35P C 0.2696(6) 0.7556(4) 0.2494(4) 0.0477(18) Uani 1 1 d . . . G 1
H35A H 0.286246 0.806375 0.270455 0.057 Uiso 1 1 calc R U . G 1
H35B H 0.218022 0.774531 0.224404 0.057 Uiso 1 1 calc R U . G 1
C36P C 0.3543(9) 0.7282(7) 0.1875(5) 0.080(3) Uani 1 1 d . . . G 1
H36A H 0.373443 0.777470 0.145331 0.120 Uiso 1 1 calc R U . G 1
H36B H 0.406234 0.710688 0.211485 0.120 Uiso 1 1 calc R U . G 1
H36C H 0.337961 0.678821 0.165401 0.120 Uiso 1 1 calc R U . G 1
C1S C 0.2691(7) 0.3799(5) -0.1159(6) 0.062(2) Uani 1 1 d . . . H 1
H1S H 0.272771 0.440250 -0.112439 0.074 Uiso 1 1 calc R U . H 1
C2S C 0.3426(8) 0.3377(6) -0.1618(6) 0.073(3) Uani 1 1 d . . . H 1
H2S H 0.397392 0.369808 -0.189193 0.088 Uiso 1 1 calc R U . H 1
C3S C 0.3411(9) 0.2534(6) -0.1699(6) 0.078(3) Uani 1 1 d . . . H 1
H3S H 0.393030 0.226093 -0.202908 0.093 Uiso 1 1 calc R U . H 1
C4S C 0.2610(10) 0.2071(6) -0.1287(8) 0.087(4) Uani 1 1 d . . . H 1
H4S H 0.257687 0.147131 -0.133689 0.104 Uiso 1 1 calc R U . H 1
C5S C 0.1860(8) 0.2473(7) -0.0802(7) 0.084(3) Uani 1 1 d . . . H 1
H5S H 0.131786 0.215481 -0.050718 0.101 Uiso 1 1 calc R U . H 1
C6S C 0.1923(7) 0.3357(6) -0.0761(6) 0.066(2) Uani 1 1 d . . . H 1
H6S H 0.140981 0.364971 -0.044330 0.079 Uiso 1 1 calc R U . H 1
C7S C -0.0101(10) -0.0269(12) 0.2029(7) 0.176(9) Uani 1 1 d G . . I 1
H7S H -0.051828 -0.031599 0.254360 0.211 Uiso 1 1 calc R U . I 1
C8S C -0.0151(10) 0.0464(9) 0.1481(10) 0.150(7) Uani 1 1 d G . . I 1
H8S H -0.060253 0.091720 0.162063 0.180 Uiso 1 1 calc R U . I 1
C9S C 0.0459(13) 0.0532(11) 0.0729(9) 0.244(16) Uani 1 1 d G . . I 1
H9S H 0.042477 0.103295 0.035399 0.293 Uiso 1 1 calc R U . I 1
C10S C 0.1119(11) -0.0131(15) 0.0525(8) 0.242(18) Uani 1 1 d G . . I 1
H10S H 0.153632 -0.008450 0.001031 0.290 Uiso 1 1 calc R U . I 1
C11S C 0.1169(11) -0.0864(11) 0.1073(12) 0.171(8) Uani 1 1 d G . . I 1
H11S H 0.162059 -0.131769 0.093326 0.205 Uiso 1 1 calc R U . I 1
C12S C 0.0559(13) -0.0933(9) 0.1825(10) 0.186(10) Uani 1 1 d G . . I 1
H12S H 0.059329 -0.143345 0.219991 0.224 Uiso 1 1 calc R U . I 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 N1 2.071(6) . ?
Lu1 C23A 2.206(11) . ?
Lu1 C22A 2.301(14) . ?
Lu1 C24A 2.389(14) . ?
Lu1 C28A 2.471(13) . ?
Lu1 C21A 2.518(12) . ?
Lu1 C19A 2.572(11) . ?
Lu1 C55A 2.582(12) . ?
Lu1 C20A 2.646(10) . ?
Lu1 C29A 2.681(11) . ?
Lu1 C25A 2.833(11) . ?
Lu1 C27A 2.877(11) . ?
Ho1 N1 2.047(5) . ?
Ho1 C8A 2.165(10) . ?
Ho1 C7A 2.294(10) . ?
Ho1 C9A 2.310(10) . ?
Ho1 C6A 2.484(13) . ?
Ho1 C13A 2.487(11) . ?
Ho1 C4A 2.513(12) . ?
Ho1 C5A 2.574(14) . ?
Ho1 C66A 2.672(12) . ?
Ho1 C10A 2.745(11) . ?
Ho1 C14A 2.784(11) . ?
Ho1 C12A 2.898(12) . ?
Ho2 N1 2.007(5) . ?
Ho2 C38A 2.192(10) . ?
Ho2 C37A 2.302(10) . ?
Ho2 C39A 2.359(10) . ?
Ho2 C43A 2.511(12) . ?
Ho2 C36A 2.555(11) . ?
Ho2 C34A 2.559(9) . ?
Ho2 C49A 2.649(10) . ?
Ho2 C35A 2.684(10) . ?
Ho2 C44A 2.724(11) . ?
Ho2 C40A 2.770(10) . ?
Ho2 C42A 2.934(13) . ?
Lu2 Ho4 3.201(5) . ?
Lu2 Ho3 3.689(4) . ?
Ho3 Ho4 3.408(3) . ?
Ho5 Ho8 3.435(10) . ?
Ho6 Lu3 3.279(8) . ?
Ho6 Ho7 3.406(6) . ?
Ho7 Lu3 3.590(8) . ?
Ho10 Ho11 3.152(17) . ?
C1A C45A 1.38(2) . ?
C1A C2A 1.43(2) . ?
C1A C5A 1.62(3) . ?
C2A C42A 1.387(18) . ?
C2A C3A 1.45(2) . ?
C3A C68A 1.39(2) . ?
C3A C4A 1.48(2) . ?
C4A C5A 1.38(2) . ?
C4A C9A 1.43(2) . ?
C5A C6A 1.28(2) . ?
C6A C7A 1.44(2) . ?
C6A C67A 1.52(2) . ?
C7A C8A 1.41(2) . ?
C7A C66A 1.50(2) . ?
C8A C9A 1.464(19) . ?
C8A C13A 1.48(2) . ?
C9A C10A 1.37(2) . ?
C10A C73A 1.374(19) . ?
C10A C11A 1.52(2) . ?
C11A C12A 1.39(2) . ?
C11A C74A 1.41(2) . ?
C12A C13A 1.38(2) . ?
C12A C17A 1.42(2) . ?
C13A C14A 1.45(2) . ?
C14A C15A 1.471(19) . ?
C14A C66A 1.52(2) . ?
C15A C59A 1.356(16) . ?
C15A C16A 1.364(17) . ?
C16A C20A 1.451(19) . ?
C16A C17A 1.502(19) . ?
C17A C18A 1.414(19) . ?
C18A C75A 1.37(2) . ?
C18A C19A 1.54(2) . ?
C19A C24A 1.36(2) . ?
C19A C20A 1.485(18) . ?
C20A C21A 1.46(2) . ?
C21A C22A 1.38(2) . ?
C21A C58A 1.422(18) . ?
C22A C23A 1.49(2) . ?
C22A C55A 1.50(2) . ?
C23A C24A 1.41(2) . ?
C23A C28A 1.63(2) . ?
C24A C25A 1.46(2) . ?
C25A C76A 1.43(2) . ?
C25A C26A 1.45(2) . ?
C26A C78A 1.39(2) . ?
C26A C27A 1.50(2) . ?
C27A C28A 1.31(2) . ?
C27A C32A 1.40(2) . ?
C28A C29A 1.38(2) . ?
C29A C30A 1.49(2) . ?
C29A C55A 1.49(2) . ?
C30A C54A 1.32(2) . ?
C30A C31A 1.427(19) . ?
C31A C32A 1.397(19) . ?
C31A C35A 1.465(19) . ?
C32A C33A 1.492(19) . ?
C33A C79A 1.31(2) . ?
C33A C34A 1.55(2) . ?
C34A C35A 1.432(18) . ?
C34A C39A 1.432(19) . ?
C35A C36A 1.364(19) . ?
C36A C50A 1.40(2) . ?
C36A C37A 1.47(2) . ?
C37A C49A 1.424(19) . ?
C37A C38A 1.50(2) . ?
C38A C39A 1.414(18) . ?
C38A C43A 1.483(19) . ?
C39A C40A 1.389(17) . ?
C40A C41A 1.462(18) . ?
C40A C80A 1.490(19) . ?
C41A C69A 1.438(18) . ?
C41A C42A 1.444(18) . ?
C42A C43A 1.499(19) . ?
C43A C44A 1.450(19) . ?
C44A C45A 1.36(2) . ?
C44A C49A 1.58(2) . ?
C45A C46A 1.41(2) . ?
C46A C47A 1.42(2) . ?
C46A C67A 1.42(2) . ?
C47A C48A 1.42(2) . ?
C47A C63A 1.43(2) . ?
C48A C49A 1.37(2) . ?
C48A C51A 1.38(2) . ?
C50A C51A 1.45(2) . ?
C50A C54A 1.54(2) . ?
C51A C52A 1.36(2) . ?
C52A C62A 1.39(2) . ?
C52A C53A 1.51(3) . ?
C53A C56A 1.34(2) . ?
C53A C54A 1.40(2) . ?
C55A C56A 1.41(2) . ?
C56A C57A 1.46(2) . ?
C57A C61A 1.45(2) . ?
C57A C58A 1.48(2) . ?
C58A C59A 1.488(18) . ?
C59A C60A 1.461(19) . ?
C60A C61A 1.45(2) . ?
C60A C65A 1.46(2) . ?
C61A C62A 1.35(2) . ?
C62A C63A 1.39(3) . ?
C63A C64A 1.52(2) . ?
C64A C67A 1.38(2) . ?
C64A C65A 1.39(2) . ?
C65A C66A 1.30(2) . ?
C68A C73A 1.34(2) . ?
C68A C69A 1.49(2) . ?
C69A C70A 1.44(2) . ?
C70A C71A 1.38(2) . ?
C70A C80A 1.45(2) . ?
C71A C72A 1.34(2) . ?
C71A C77A 1.34(2) . ?
C72A C74A 1.37(2) . ?
C72A C73A 1.50(2) . ?
C74A C75A 1.34(2) . ?
C75A C76A 1.43(2) . ?
C76A C77A 1.41(2) . ?
C77A C78A 1.45(2) . ?
C78A C79A 1.43(2) . ?
C79A C80A 1.40(2) . ?
Ni1P N1P 1.961(5) . ?
Ni1P N4P 1.964(4) . ?
Ni1P N3P 1.966(5) . ?
Ni1P N2P 1.966(4) . ?
N1P C2P 1.371(7) . ?
N1P C20P 1.383(7) . ?
N2P C9P 1.367(7) . ?
N2P C6P 1.380(7) . ?
N3P C11P 1.374(7) . ?
N3P C14P 1.377(7) . ?
N4P C19P 1.370(8) . ?
N4P C16P 1.378(7) . ?
C1P C19P 1.378(9) . ?
C1P C2P 1.380(8) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.451(9) . ?
C3P C4P 1.358(9) . ?
C3P C21P 1.494(9) . ?
C4P C20P 1.433(8) . ?
C4P C23P 1.509(8) . ?
C5P C6P 1.362(8) . ?
C5P C20P 1.382(8) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.438(8) . ?
C7P C8P 1.355(9) . ?
C7P C25P 1.507(8) . ?
C8P C9P 1.451(7) . ?
C8P C27P 1.487(8) . ?
C9P C10P 1.372(8) . ?
C10P C11P 1.370(8) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.453(8) . ?
C12P C13P 1.359(8) . ?
C12P C29P 1.502(9) . ?
C13P C14P 1.438(8) . ?
C13P C31P 1.498(8) . ?
C14P C15P 1.380(8) . ?
C15P C16P 1.362(9) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.445(8) . ?
C17P C18P 1.349(9) . ?
C17P C33P 1.518(8) . ?
C18P C19P 1.450(8) . ?
C18P C35P 1.480(9) . ?
C21P C22P 1.518(15) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.517(12) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.522(12) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.521(10) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.528(11) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.523(11) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.518(11) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.512(14) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C6S 1.330(13) . ?
C1S C2S 1.365(15) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.335(14) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.387(17) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.385(17) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.389(15) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 C23A 169.3(4) . . ?
N1 Lu1 C22A 151.0(5) . . ?
C23A Lu1 C22A 38.5(5) . . ?
N1 Lu1 C24A 140.1(6) . . ?
C23A Lu1 C24A 35.5(6) . . ?
C22A Lu1 C24A 66.9(7) . . ?
N1 Lu1 C28A 132.0(5) . . ?
C23A Lu1 C28A 40.4(6) . . ?
C22A Lu1 C28A 60.9(6) . . ?
C24A Lu1 C28A 65.0(8) . . ?
N1 Lu1 C21A 127.5(4) . . ?
C23A Lu1 C21A 63.2(5) . . ?
C22A Lu1 C21A 33.0(5) . . ?
C24A Lu1 C21A 75.7(6) . . ?
C28A Lu1 C21A 93.7(5) . . ?
N1 Lu1 C19A 124.1(5) . . ?
C23A Lu1 C19A 57.9(6) . . ?
C22A Lu1 C19A 71.6(7) . . ?
C24A Lu1 C19A 31.5(5) . . ?
C28A Lu1 C19A 94.8(7) . . ?
C21A Lu1 C19A 61.8(5) . . ?
N1 Lu1 C55A 123.1(5) . . ?
C23A Lu1 C55A 61.8(6) . . ?
C22A Lu1 C55A 35.1(6) . . ?
C24A Lu1 C55A 96.6(7) . . ?
C28A Lu1 C55A 56.7(6) . . ?
C21A Lu1 C55A 56.2(5) . . ?
C19A Lu1 C55A 106.7(6) . . ?
N1 Lu1 C20A 121.0(4) . . ?
C23A Lu1 C20A 67.0(5) . . ?
C22A Lu1 C20A 56.8(6) . . ?
C24A Lu1 C20A 58.4(5) . . ?
C28A Lu1 C20A 106.9(6) . . ?
C21A Lu1 C20A 32.8(4) . . ?
C19A Lu1 C20A 33.0(4) . . ?
C55A Lu1 C20A 87.7(5) . . ?
N1 Lu1 C29A 118.9(4) . . ?
C23A Lu1 C29A 59.0(6) . . ?
C22A Lu1 C29A 56.0(6) . . ?
C24A Lu1 C29A 91.7(7) . . ?
C28A Lu1 C29A 30.8(5) . . ?
C21A Lu1 C29A 85.9(5) . . ?
C19A Lu1 C29A 116.6(6) . . ?
C55A Lu1 C29A 32.9(5) . . ?
C20A Lu1 C29A 112.7(5) . . ?
N1 Lu1 C25A 113.7(4) . . ?
C23A Lu1 C25A 58.1(5) . . ?
C22A Lu1 C25A 95.2(6) . . ?
C24A Lu1 C25A 30.9(5) . . ?
C28A Lu1 C25A 67.4(7) . . ?
C21A Lu1 C25A 106.3(5) . . ?
C19A Lu1 C25A 51.2(5) . . ?
C55A Lu1 C25A 117.6(6) . . ?
C20A Lu1 C25A 83.8(4) . . ?
C29A Lu1 C25A 98.2(6) . . ?
N1 Lu1 C27A 111.4(4) . . ?
C23A Lu1 C27A 58.6(5) . . ?
C22A Lu1 C27A 87.2(5) . . ?
C24A Lu1 C27A 67.7(6) . . ?
C28A Lu1 C27A 27.0(5) . . ?
C21A Lu1 C27A 119.2(5) . . ?
C19A Lu1 C27A 98.8(5) . . ?
C55A Lu1 C27A 81.3(5) . . ?
C20A Lu1 C27A 123.1(5) . . ?
C29A Lu1 C27A 50.1(5) . . ?
C25A Lu1 C27A 54.7(6) . . ?
N1 Ho1 C8A 166.6(5) . . ?
N1 Ho1 C7A 151.1(5) . . ?
C8A Ho1 C7A 36.7(5) . . ?
N1 Ho1 C9A 142.1(4) . . ?
C8A Ho1 C9A 38.0(5) . . ?
C7A Ho1 C9A 65.8(6) . . ?
N1 Ho1 C6A 129.4(5) . . ?
C8A Ho1 C6A 63.4(7) . . ?
C7A Ho1 C6A 34.7(5) . . ?
C9A Ho1 C6A 73.5(6) . . ?
N1 Ho1 C13A 131.0(4) . . ?
C8A Ho1 C13A 36.2(5) . . ?
C7A Ho1 C13A 59.2(6) . . ?
C9A Ho1 C13A 63.3(6) . . ?
C6A Ho1 C13A 93.3(6) . . ?
N1 Ho1 C4A 126.5(4) . . ?
C8A Ho1 C4A 62.0(5) . . ?
C7A Ho1 C4A 70.3(5) . . ?
C9A Ho1 C4A 34.2(5) . . ?
C6A Ho1 C4A 56.5(6) . . ?
C13A Ho1 C4A 95.1(5) . . ?
N1 Ho1 C5A 122.7(5) . . ?
C8A Ho1 C5A 70.3(7) . . ?
C7A Ho1 C5A 57.1(6) . . ?
C9A Ho1 C5A 59.9(7) . . ?
C6A Ho1 C5A 29.3(5) . . ?
C13A Ho1 C5A 106.3(6) . . ?
C4A Ho1 C5A 31.5(5) . . ?
N1 Ho1 C66A 122.9(4) . . ?
C8A Ho1 C66A 57.3(5) . . ?
C7A Ho1 C66A 34.1(5) . . ?
C9A Ho1 C66A 94.3(5) . . ?
C6A Ho1 C66A 58.6(6) . . ?
C13A Ho1 C66A 55.0(5) . . ?
C4A Ho1 C66A 104.4(5) . . ?
C5A Ho1 C66A 86.9(5) . . ?
N1 Ho1 C10A 116.1(4) . . ?
C8A Ho1 C10A 58.4(5) . . ?
C7A Ho1 C10A 92.8(5) . . ?
C9A Ho1 C10A 29.8(5) . . ?
C6A Ho1 C10A 103.0(6) . . ?
C13A Ho1 C10A 65.5(5) . . ?
C4A Ho1 C10A 53.7(6) . . ?
C5A Ho1 C10A 84.6(6) . . ?
C66A Ho1 C10A 114.1(5) . . ?
N1 Ho1 C14A 116.2(3) . . ?
C8A Ho1 C14A 55.7(5) . . ?
C7A Ho1 C14A 55.9(5) . . ?
C9A Ho1 C14A 91.2(5) . . ?
C6A Ho1 C14A 88.0(5) . . ?
C13A Ho1 C14A 31.4(4) . . ?
C4A Ho1 C14A 117.2(5) . . ?
C5A Ho1 C14A 112.9(5) . . ?
C66A Ho1 C14A 32.2(5) . . ?
C10A Ho1 C14A 96.8(5) . . ?
N1 Ho1 C12A 109.8(4) . . ?
C8A Ho1 C12A 56.9(6) . . ?
C7A Ho1 C12A 86.8(5) . . ?
C9A Ho1 C12A 66.3(6) . . ?
C6A Ho1 C12A 119.5(6) . . ?
C13A Ho1 C12A 28.4(4) . . ?
C4A Ho1 C12A 100.2(6) . . ?
C5A Ho1 C12A 123.6(6) . . ?
C66A Ho1 C12A 81.1(5) . . ?
C10A Ho1 C12A 52.6(5) . . ?
C14A Ho1 C12A 51.2(5) . . ?
N1 Ho2 C38A 169.7(5) . . ?
N1 Ho2 C37A 147.5(5) . . ?
C38A Ho2 C37A 39.0(5) . . ?
N1 Ho2 C39A 144.2(4) . . ?
C38A Ho2 C39A 36.0(5) . . ?
C37A Ho2 C39A 66.1(5) . . ?
N1 Ho2 C43A 134.5(3) . . ?
C38A Ho2 C43A 36.0(5) . . ?
C37A Ho2 C43A 59.3(5) . . ?
C39A Ho2 C43A 62.5(5) . . ?
N1 Ho2 C36A 124.9(4) . . ?
C38A Ho2 C36A 65.1(6) . . ?
C37A Ho2 C36A 34.7(5) . . ?
C39A Ho2 C36A 74.1(5) . . ?
C43A Ho2 C36A 93.3(5) . . ?
N1 Ho2 C34A 126.2(4) . . ?
C38A Ho2 C34A 60.2(5) . . ?
C37A Ho2 C34A 70.2(5) . . ?
C39A Ho2 C34A 33.6(5) . . ?
C43A Ho2 C34A 93.7(4) . . ?
C36A Ho2 C34A 57.2(5) . . ?
N1 Ho2 C49A 121.8(4) . . ?
C38A Ho2 C49A 59.5(5) . . ?
C37A Ho2 C49A 32.5(5) . . ?
C39A Ho2 C49A 94.0(5) . . ?
C43A Ho2 C49A 57.0(5) . . ?
C36A Ho2 C49A 56.2(6) . . ?
C34A Ho2 C49A 102.7(5) . . ?
N1 Ho2 C35A 119.4(4) . . ?
C38A Ho2 C35A 70.4(5) . . ?
C37A Ho2 C35A 57.4(5) . . ?
C39A Ho2 C35A 59.8(5) . . ?
C43A Ho2 C35A 106.0(4) . . ?
C36A Ho2 C35A 30.0(4) . . ?
C34A Ho2 C35A 31.6(4) . . ?
C49A Ho2 C35A 85.2(5) . . ?
N1 Ho2 C44A 117.8(3) . . ?
C38A Ho2 C44A 56.7(4) . . ?
C37A Ho2 C44A 55.3(5) . . ?
C39A Ho2 C44A 90.7(5) . . ?
C43A Ho2 C44A 31.8(4) . . ?
C36A Ho2 C44A 87.4(6) . . ?
C34A Ho2 C44A 116.1(5) . . ?
C49A Ho2 C44A 34.1(5) . . ?
C35A Ho2 C44A 112.6(5) . . ?
N1 Ho2 C40A 118.5(3) . . ?
C38A Ho2 C40A 57.1(4) . . ?
C37A Ho2 C40A 93.8(5) . . ?
C39A Ho2 C40A 30.1(4) . . ?
C43A Ho2 C40A 66.0(4) . . ?
C36A Ho2 C40A 103.6(4) . . ?
C34A Ho2 C40A 52.7(4) . . ?
C49A Ho2 C40A 115.7(4) . . ?
C35A Ho2 C40A 84.0(4) . . ?
C44A Ho2 C40A 97.8(5) . . ?
N1 Ho2 C42A 112.2(3) . . ?
C38A Ho2 C42A 57.5(5) . . ?
C37A Ho2 C42A 89.2(5) . . ?
C39A Ho2 C42A 65.9(5) . . ?
C43A Ho2 C42A 30.7(4) . . ?
C36A Ho2 C42A 121.7(5) . . ?
C34A Ho2 C42A 99.0(4) . . ?
C49A Ho2 C42A 85.6(5) . . ?
C35A Ho2 C42A 123.9(4) . . ?
C44A Ho2 C42A 53.9(5) . . ?
C40A Ho2 C42A 52.0(4) . . ?
Ho2 N1 Ho1 118.2(3) . . ?
Ho2 N1 Lu1 120.9(2) . . ?
Ho1 N1 Lu1 120.8(2) . . ?
Ho4 Lu2 Ho3 58.78(8) . . ?
Ho4 Ho3 Lu2 53.43(10) . . ?
Lu2 Ho4 Ho3 67.79(11) . . ?
Lu3 Ho6 Ho7 64.93(18) . . ?
Ho6 Ho7 Lu3 55.83(18) . . ?
Ho6 Lu3 Ho7 59.24(16) . . ?
C45A C1A C2A 128.0(14) . . ?
C45A C1A C5A 120.5(14) . . ?
C2A C1A C5A 102.4(14) . . ?
C42A C2A C1A 121.5(15) . . ?
C42A C2A C3A 118.1(14) . . ?
C1A C2A C3A 112.6(14) . . ?
C68A C3A C2A 126.6(13) . . ?
C68A C3A C4A 117.5(15) . . ?
C2A C3A C4A 106.6(13) . . ?
C5A C4A C9A 121.3(15) . . ?
C5A C4A C3A 110.7(15) . . ?
C9A C4A C3A 119.5(15) . . ?
C5A C4A Ho1 76.7(7) . . ?
C9A C4A Ho1 65.1(6) . . ?
C3A C4A Ho1 102.2(7) . . ?
C6A C5A C4A 125(2) . . ?
C6A C5A C1A 119(2) . . ?
C4A C5A C1A 107.5(13) . . ?
C6A C5A Ho1 71.5(9) . . ?
C4A C5A Ho1 71.9(8) . . ?
C1A C5A Ho1 102.5(7) . . ?
C5A C6A C7A 119(2) . . ?
C5A C6A C67A 118(2) . . ?
C7A C6A C67A 115.8(15) . . ?
C5A C6A Ho1 79.2(9) . . ?
C7A C6A Ho1 65.4(7) . . ?
C67A C6A Ho1 98.5(7) . . ?
C8A C7A C6A 119.5(14) . . ?
C8A C7A C66A 108.3(14) . . ?
C6A C7A C66A 118.8(16) . . ?
C8A C7A Ho1 66.6(6) . . ?
C6A C7A Ho1 79.9(6) . . ?
C66A C7A Ho1 86.9(7) . . ?
C7A C8A C9A 121.0(14) . . ?
C7A C8A C13A 110.0(13) . . ?
C9A C8A C13A 117.9(14) . . ?
C7A C8A Ho1 76.6(7) . . ?
C9A C8A Ho1 76.4(6) . . ?
C13A C8A Ho1 83.8(6) . . ?
C10A C9A C4A 117.0(14) . . ?
C10A C9A C8A 119.7(16) . . ?
C4A C9A C8A 114.0(14) . . ?
C10A C9A Ho1 93.0(7) . . ?
C4A C9A Ho1 80.7(7) . . ?
C8A C9A Ho1 65.6(6) . . ?
C9A C10A C73A 123.0(18) . . ?
C9A C10A C11A 120.6(14) . . ?
C73A C10A C11A 108.5(16) . . ?
C9A C10A Ho1 57.2(6) . . ?
C73A C10A Ho1 102.5(7) . . ?
C11A C10A Ho1 86.4(6) . . ?
C12A C11A C74A 128.1(18) . . ?
C12A C11A C10A 119.2(15) . . ?
C74A C11A C10A 102.5(15) . . ?
C13A C12A C11A 120.7(18) . . ?
C13A C12A C17A 118.4(15) . . ?
C11A C12A C17A 113.7(15) . . ?
C13A C12A Ho1 59.0(6) . . ?
C11A C12A Ho1 82.8(7) . . ?
C17A C12A Ho1 104.3(6) . . ?
C12A C13A C14A 120.5(16) . . ?
C12A C13A C8A 121.6(15) . . ?
C14A C13A C8A 108.3(13) . . ?
C12A C13A Ho1 92.6(7) . . ?
C14A C13A Ho1 85.7(6) . . ?
C8A C13A Ho1 59.9(5) . . ?
C13A C14A C15A 121.7(13) . . ?
C13A C14A C66A 106.9(14) . . ?
C15A C14A C66A 121.3(13) . . ?
C13A C14A Ho1 63.0(6) . . ?
C15A C14A Ho1 103.6(5) . . ?
C66A C14A Ho1 69.8(6) . . ?
C59A C15A C16A 119.9(14) . . ?
C59A C15A C14A 115.2(13) . . ?
C16A C15A C14A 117.7(13) . . ?
C15A C16A C20A 125.0(13) . . ?
C15A C16A C17A 119.7(14) . . ?
C20A C16A C17A 106.4(10) . . ?
C18A C17A C12A 116.9(14) . . ?
C18A C17A C16A 112.8(14) . . ?
C12A C17A C16A 121.8(12) . . ?
C75A C18A C17A 126.1(18) . . ?
C75A C18A C19A 121.3(16) . . ?
C17A C18A C19A 104.0(12) . . ?
C24A C19A C20A 120.4(17) . . ?
C24A C19A C18A 123.0(16) . . ?
C20A C19A C18A 108.8(12) . . ?
C24A C19A Lu1 66.8(8) . . ?
C20A C19A Lu1 76.2(6) . . ?
C18A C19A Lu1 102.0(7) . . ?
C16A C20A C21A 116.8(10) . . ?
C16A C20A C19A 107.9(13) . . ?
C21A C20A C19A 124.9(12) . . ?
C16A C20A Lu1 103.8(7) . . ?
C21A C20A Lu1 68.8(6) . . ?
C19A C20A Lu1 70.8(6) . . ?
C22A C21A C58A 122.4(16) . . ?
C22A C21A C20A 112.8(13) . . ?
C58A C21A C20A 117.3(12) . . ?
C22A C21A Lu1 64.9(7) . . ?
C58A C21A Lu1 99.2(8) . . ?
C20A C21A Lu1 78.4(6) . . ?
C21A C22A C23A 120.1(16) . . ?
C21A C22A C55A 113.2(15) . . ?
C23A C22A C55A 112.4(14) . . ?
C21A C22A Lu1 82.1(8) . . ?
C23A C22A Lu1 67.3(7) . . ?
C55A C22A Lu1 82.8(8) . . ?
C24A C23A C22A 126.0(14) . . ?
C24A C23A C28A 118.0(14) . . ?
C22A C23A C28A 101.7(14) . . ?
C24A C23A Lu1 79.3(8) . . ?
C22A C23A Lu1 74.2(7) . . ?
C28A C23A Lu1 78.6(7) . . ?
C19A C24A C23A 114.8(15) . . ?
C19A C24A C25A 112.9(19) . . ?
C23A C24A C25A 121.9(18) . . ?
C19A C24A Lu1 81.7(7) . . ?
C23A C24A Lu1 65.1(7) . . ?
C25A C24A Lu1 91.6(8) . . ?
C76A C25A C26A 109.8(15) . . ?
C76A C25A C24A 125.9(17) . . ?
C26A C25A C24A 115.6(19) . . ?
C76A C25A Lu1 102.2(7) . . ?
C26A C25A Lu1 83.5(8) . . ?
C24A C25A Lu1 57.5(6) . . ?
C78A C26A C25A 105.1(17) . . ?
C78A C26A C27A 118.6(16) . . ?
C25A C26A C27A 125.8(16) . . ?
C28A C27A C32A 118(2) . . ?
C28A C27A C26A 117.8(18) . . ?
C32A C27A C26A 115.6(15) . . ?
C28A C27A Lu1 59.0(7) . . ?
C32A C27A Lu1 102.9(7) . . ?
C26A C27A Lu1 81.2(7) . . ?
C27A C28A C29A 123(2) . . ?
C27A C28A C23A 120.3(18) . . ?
C29A C28A C23A 107.9(13) . . ?
C27A C28A Lu1 94.1(8) . . ?
C29A C28A Lu1 83.0(8) . . ?
C23A C28A Lu1 61.0(6) . . ?
C28A C29A C30A 121.7(15) . . ?
C28A C29A C55A 113.2(16) . . ?
C30A C29A C55A 115.3(15) . . ?
C28A C29A Lu1 66.2(7) . . ?
C30A C29A Lu1 103.0(6) . . ?
C55A C29A Lu1 69.9(6) . . ?
C54A C30A C31A 122.3(17) . . ?
C54A C30A C29A 117.1(15) . . ?
C31A C30A C29A 113.7(15) . . ?
C32A C31A C30A 119.5(15) . . ?
C32A C31A C35A 111.3(12) . . ?
C30A C31A C35A 120.1(15) . . ?
C31A C32A C27A 123.7(15) . . ?
C31A C32A C33A 107.3(13) . . ?
C27A C32A C33A 120.3(15) . . ?
C79A C33A C32A 124.2(16) . . ?
C79A C33A C34A 120.2(15) . . ?
C32A C33A C34A 106.8(12) . . ?
C35A C34A C39A 124.2(13) . . ?
C35A C34A C33A 105.3(13) . . ?
C39A C34A C33A 122.1(12) . . ?
C35A C34A Ho2 79.1(6) . . ?
C39A C34A Ho2 65.5(5) . . ?
C33A C34A Ho2 100.7(5) . . ?
C36A C35A C34A 122.2(15) . . ?
C36A C35A C31A 119.2(14) . . ?
C34A C35A C31A 109.3(12) . . ?
C36A C35A Ho2 69.7(6) . . ?
C34A C35A Ho2 69.4(5) . . ?
C31A C35A Ho2 104.5(5) . . ?
C35A C36A C50A 120.8(17) . . ?
C35A C36A C37A 117.2(15) . . ?
C50A C36A C37A 115.4(16) . . ?
C35A C36A Ho2 80.2(6) . . ?
C50A C36A Ho2 101.3(7) . . ?
C37A C36A Ho2 63.2(6) . . ?
C49A C37A C36A 115.9(15) . . ?
C49A C37A C38A 112.6(14) . . ?
C36A C37A C38A 119.7(13) . . ?
C49A C37A Ho2 87.3(6) . . ?
C36A C37A Ho2 82.1(6) . . ?
C38A C37A Ho2 66.6(5) . . ?
C39A C38A C43A 121.6(12) . . ?
C39A C38A C37A 121.2(14) . . ?
C43A C38A C37A 106.0(11) . . ?
C39A C38A Ho2 78.4(6) . . ?
C43A C38A Ho2 83.8(6) . . ?
C37A C38A Ho2 74.4(6) . . ?
C40A C39A C38A 119.8(14) . . ?
C40A C39A C34A 114.6(13) . . ?
C38A C39A C34A 115.2(13) . . ?
C40A C39A Ho2 91.6(6) . . ?
C38A C39A Ho2 65.6(6) . . ?
C34A C39A Ho2 80.9(6) . . ?
C39A C40A C41A 122.9(12) . . ?
C39A C40A C80A 122.0(13) . . ?
C41A C40A C80A 106.0(10) . . ?
C39A C40A Ho2 58.4(5) . . ?
C41A C40A Ho2 86.9(6) . . ?
C80A C40A Ho2 99.2(6) . . ?
C69A C41A C42A 122.2(12) . . ?
C69A C41A C40A 108.8(12) . . ?
C42A C41A C40A 118.9(11) . . ?
C2A C42A C41A 118.9(14) . . ?
C2A C42A C43A 111.9(13) . . ?
C41A C42A C43A 119.2(11) . . ?
C2A C42A Ho2 99.8(8) . . ?
C41A C42A Ho2 81.0(7) . . ?
C43A C42A Ho2 58.8(6) . . ?
C44A C43A C38A 108.5(13) . . ?
C44A C43A C42A 121.5(12) . . ?
C38A C43A C42A 117.4(11) . . ?
C44A C43A Ho2 82.2(7) . . ?
C38A C43A Ho2 60.2(6) . . ?
C42A C43A Ho2 90.4(6) . . ?
C45A C44A C43A 124.8(18) . . ?
C45A C44A C49A 118.3(16) . . ?
C43A C44A C49A 109.1(13) . . ?
C45A C44A Ho2 104.3(8) . . ?
C43A C44A Ho2 66.0(6) . . ?
C49A C44A Ho2 70.4(6) . . ?
C44A C45A C1A 111.7(16) . . ?
C44A C45A C46A 121(2) . . ?
C1A C45A C46A 120(2) . . ?
C45A C46A C47A 122(2) . . ?
C45A C46A C67A 119(2) . . ?
C47A C46A C67A 111.4(17) . . ?
C46A C47A C48A 118.7(18) . . ?
C46A C47A C63A 106.8(17) . . ?
C48A C47A C63A 125(2) . . ?
C49A C48A C51A 115(2) . . ?
C49A C48A C47A 123(2) . . ?
C51A C48A C47A 116.1(19) . . ?
C48A C49A C37A 128.6(18) . . ?
C48A C49A C44A 117.3(16) . . ?
C37A C49A C44A 103.7(12) . . ?
C48A C49A Ho2 100.3(7) . . ?
C37A C49A Ho2 60.2(5) . . ?
C44A C49A Ho2 75.6(6) . . ?
C36A C50A C51A 123.9(18) . . ?
C36A C50A C54A 120.0(15) . . ?
C51A C50A C54A 105.2(15) . . ?
C52A C51A C48A 119(2) . . ?
C52A C51A C50A 113(2) . . ?
C48A C51A C50A 120.2(19) . . ?
C51A C52A C62A 127(2) . . ?
C51A C52A C53A 105.6(18) . . ?
C62A C52A C53A 118.3(19) . . ?
C56A C53A C54A 117.5(19) . . ?
C56A C53A C52A 122.5(18) . . ?
C54A C53A C52A 111.1(18) . . ?
C30A C54A C53A 127.7(18) . . ?
C30A C54A C50A 117.5(15) . . ?
C53A C54A C50A 105.1(17) . . ?
C56A C55A C29A 119.7(16) . . ?
C56A C55A C22A 127.7(15) . . ?
C29A C55A C22A 104.5(14) . . ?
C56A C55A Lu1 100.4(7) . . ?
C29A C55A Lu1 77.2(6) . . ?
C22A C55A Lu1 62.1(7) . . ?
C53A C56A C55A 122.3(17) . . ?
C53A C56A C57A 113.5(18) . . ?
C55A C56A C57A 116.8(15) . . ?
C61A C57A C56A 127.3(17) . . ?
C61A C57A C58A 107.7(14) . . ?
C56A C57A C58A 116.3(15) . . ?
C21A C58A C57A 123.4(13) . . ?
C21A C58A C59A 121.6(12) . . ?
C57A C58A C59A 106.0(13) . . ?
C15A C59A C60A 122.4(14) . . ?
C15A C59A C58A 119.5(12) . . ?
C60A C59A C58A 109.7(11) . . ?
C61A C60A C65A 121.9(15) . . ?
C61A C60A C59A 106.0(13) . . ?
C65A C60A C59A 121.6(14) . . ?
C62A C61A C60A 126(2) . . ?
C62A C61A C57A 114(2) . . ?
C60A C61A C57A 110.6(15) . . ?
C61A C62A C52A 124(2) . . ?
C61A C62A C63A 112(2) . . ?
C52A C62A C63A 118(2) . . ?
C62A C63A C47A 116(2) . . ?
C62A C63A C64A 127.2(18) . . ?
C47A C63A C64A 106.1(17) . . ?
C67A C64A C65A 123.7(19) . . ?
C67A C64A C63A 107.9(16) . . ?
C65A C64A C63A 117.7(18) . . ?
C66A C65A C64A 121(2) . . ?
C66A C65A C60A 118.1(18) . . ?
C64A C65A C60A 115.2(18) . . ?
C65A C66A C7A 121.9(17) . . ?
C65A C66A C14A 120.8(17) . . ?
C7A C66A C14A 106.4(14) . . ?
C65A C66A Ho1 98.2(7) . . ?
C7A C66A Ho1 59.0(5) . . ?
C14A C66A Ho1 78.0(6) . . ?
C64A C67A C46A 107.8(19) . . ?
C64A C67A C6A 118.5(17) . . ?
C46A C67A C6A 124.0(17) . . ?
C73A C68A C3A 120.9(16) . . ?
C73A C68A C69A 116.9(17) . . ?
C3A C68A C69A 114.5(14) . . ?
C70A C69A C41A 109.1(12) . . ?
C70A C69A C68A 121.7(15) . . ?
C41A C69A C68A 119.4(14) . . ?
C71A C70A C69A 119.6(17) . . ?
C71A C70A C80A 124.3(18) . . ?
C69A C70A C80A 108.1(13) . . ?
C72A C71A C77A 122.4(19) . . ?
C72A C71A C70A 118(2) . . ?
C77A C71A C70A 111(2) . . ?
C71A C72A C74A 124(2) . . ?
C71A C72A C73A 124.4(17) . . ?
C74A C72A C73A 103.5(16) . . ?
C68A C73A C10A 122.1(18) . . ?
C68A C73A C72A 118.8(15) . . ?
C10A C73A C72A 109.4(17) . . ?
C75A C74A C72A 118.8(19) . . ?
C75A C74A C11A 116.9(18) . . ?
C72A C74A C11A 115.9(19) . . ?
C74A C75A C18A 117.9(19) . . ?
C74A C75A C76A 116.5(17) . . ?
C18A C75A C76A 117.0(18) . . ?
C77A C76A C25A 107.4(16) . . ?
C77A C76A C75A 124.4(18) . . ?
C25A C76A C75A 119.8(16) . . ?
C71A C77A C76A 113.7(18) . . ?
C71A C77A C78A 130.9(18) . . ?
C76A C77A C78A 106.5(16) . . ?
C26A C78A C79A 125.5(18) . . ?
C26A C78A C77A 111.2(15) . . ?
C79A C78A C77A 114.4(16) . . ?
C33A C79A C80A 118.8(17) . . ?
C33A C79A C78A 115.6(17) . . ?
C80A C79A C78A 118.4(17) . . ?
C79A C80A C70A 120.1(15) . . ?
C79A C80A C40A 122.4(14) . . ?
C70A C80A C40A 108.1(13) . . ?
N1P Ni1P N4P 90.02(19) . . ?
N1P Ni1P N3P 177.8(2) . . ?
N4P Ni1P N3P 89.97(19) . . ?
N1P Ni1P N2P 89.94(18) . . ?
N4P Ni1P N2P 177.9(2) . . ?
N3P Ni1P N2P 89.99(18) . . ?
C2P N1P C20P 104.0(5) . . ?
C2P N1P Ni1P 127.9(4) . . ?
C20P N1P Ni1P 128.1(4) . . ?
C9P N2P C6P 104.9(4) . . ?
C9P N2P Ni1P 127.3(4) . . ?
C6P N2P Ni1P 127.8(4) . . ?
C11P N3P C14P 104.2(4) . . ?
C11P N3P Ni1P 127.7(3) . . ?
C14P N3P Ni1P 128.1(4) . . ?
C19P N4P C16P 104.8(4) . . ?
C19P N4P Ni1P 127.9(4) . . ?
C16P N4P Ni1P 127.3(4) . . ?
C19P C1P C2P 124.2(5) . . ?
C19P C1P H1P 117.9 . . ?
C2P C1P H1P 117.9 . . ?
N1P C2P C1P 125.0(5) . . ?
N1P C2P C3P 111.6(5) . . ?
C1P C2P C3P 123.4(5) . . ?
C4P C3P C2P 106.1(5) . . ?
C4P C3P C21P 128.7(6) . . ?
C2P C3P C21P 125.2(6) . . ?
C3P C4P C20P 106.7(5) . . ?
C3P C4P C23P 128.7(6) . . ?
C20P C4P C23P 124.6(5) . . ?
C6P C5P C20P 125.1(5) . . ?
C6P C5P H5P 117.4 . . ?
C20P C5P H5P 117.4 . . ?
C5P C6P N2P 124.9(5) . . ?
C5P C6P C7P 124.3(5) . . ?
N2P C6P C7P 110.7(5) . . ?
C8P C7P C6P 107.2(5) . . ?
C8P C7P C25P 128.2(5) . . ?
C6P C7P C25P 124.6(5) . . ?
C7P C8P C9P 105.9(5) . . ?
C7P C8P C27P 129.6(5) . . ?
C9P C8P C27P 124.4(5) . . ?
N2P C9P C10P 125.8(5) . . ?
N2P C9P C8P 111.3(5) . . ?
C10P C9P C8P 122.9(5) . . ?
C11P C10P C9P 124.0(5) . . ?
C11P C10P H10P 118.0 . . ?
C9P C10P H10P 118.0 . . ?
C10P C11P N3P 125.2(5) . . ?
C10P C11P C12P 123.4(5) . . ?
N3P C11P C12P 111.4(5) . . ?
C13P C12P C11P 106.1(5) . . ?
C13P C12P C29P 129.2(5) . . ?
C11P C12P C29P 124.7(5) . . ?
C12P C13P C14P 106.6(5) . . ?
C12P C13P C31P 127.7(6) . . ?
C14P C13P C31P 125.5(5) . . ?
N3P C14P C15P 124.3(5) . . ?
N3P C14P C13P 111.8(5) . . ?
C15P C14P C13P 123.9(5) . . ?
C16P C15P C14P 124.6(5) . . ?
C16P C15P H15P 117.7 . . ?
C14P C15P H15P 117.7 . . ?
C15P C16P N4P 125.6(5) . . ?
C15P C16P C17P 123.7(5) . . ?
N4P C16P C17P 110.5(5) . . ?
C18P C17P C16P 107.3(5) . . ?
C18P C17P C33P 128.1(5) . . ?
C16P C17P C33P 124.6(6) . . ?
C17P C18P C19P 106.0(5) . . ?
C17P C18P C35P 128.1(6) . . ?
C19P C18P C35P 125.9(6) . . ?
N4P C19P C1P 125.0(5) . . ?
N4P C19P C18P 111.3(5) . . ?
C1P C19P C18P 123.7(5) . . ?
C5P C20P N1P 124.1(5) . . ?
C5P C20P C4P 124.2(5) . . ?
N1P C20P C4P 111.7(5) . . ?
C3P C21P C22P 112.9(7) . . ?
C3P C21P H21A 109.0 . . ?
C22P C21P H21A 109.0 . . ?
C3P C21P H21B 109.0 . . ?
C22P C21P H21B 109.0 . . ?
H21A C21P H21B 107.8 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C4P C23P C24P 113.7(6) . . ?
C4P C23P H23A 108.8 . . ?
C24P C23P H23A 108.8 . . ?
C4P C23P H23B 108.8 . . ?
C24P C23P H23B 108.8 . . ?
H23A C23P H23B 107.7 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 112.5(6) . . ?
C7P C25P H25A 109.1 . . ?
C26P C25P H25A 109.1 . . ?
C7P C25P H25B 109.1 . . ?
C26P C25P H25B 109.1 . . ?
H25A C25P H25B 107.8 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 113.6(6) . . ?
C8P C27P H27A 108.8 . . ?
C28P C27P H27A 108.8 . . ?
C8P C27P H27B 108.8 . . ?
C28P C27P H27B 108.8 . . ?
H27A C27P H27B 107.7 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 112.7(6) . . ?
C12P C29P H29A 109.0 . . ?
C30P C29P H29A 109.0 . . ?
C12P C29P H29B 109.0 . . ?
C30P C29P H29B 109.0 . . ?
H29A C29P H29B 107.8 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 112.2(5) . . ?
C13P C31P H31A 109.2 . . ?
C32P C31P H31A 109.2 . . ?
C13P C31P H31B 109.2 . . ?
C32P C31P H31B 109.2 . . ?
H31A C31P H31B 107.9 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 113.1(6) . . ?
C17P C33P H33A 109.0 . . ?
C34P C33P H33A 109.0 . . ?
C17P C33P H33B 109.0 . . ?
C34P C33P H33B 109.0 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 113.3(7) . . ?
C18P C35P H35A 108.9 . . ?
C36P C35P H35A 108.9 . . ?
C18P C35P H35B 108.9 . . ?
C36P C35P H35B 108.9 . . ?
H35A C35P H35B 107.7 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C6S C1S C2S 119.3(9) . . ?
C6S C1S H1S 120.3 . . ?
C2S C1S H1S 120.3 . . ?
C3S C2S C1S 123.1(10) . . ?
C3S C2S H2S 118.4 . . ?
C1S C2S H2S 118.4 . . ?
C2S C3S C4S 117.8(11) . . ?
C2S C3S H3S 121.1 . . ?
C4S C3S H3S 121.1 . . ?
C5S C4S C3S 120.7(9) . . ?
C5S C4S H4S 119.7 . . ?
C3S C4S H4S 119.7 . . ?
C4S C5S C6S 118.1(9) . . ?
C4S C5S H5S 121.0 . . ?
C6S C5S H5S 121.0 . . ?
C1S C6S C5S 121.1(10) . . ?
C1S C6S H6S 119.5 . . ?
C5S C6S H6S 119.5 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C42A 5(2) . . . . ?
C5A C1A C2A C42A 151.7(12) . . . . ?
C45A C1A C2A C3A -143.4(14) . . . . ?
C5A C1A C2A C3A 3.0(13) . . . . ?
C42A C2A C3A C68A -7.5(19) . . . . ?
C1A C2A C3A C68A 142.3(12) . . . . ?
C42A C2A C3A C4A -152.7(11) . . . . ?
C1A C2A C3A C4A -2.9(14) . . . . ?
C68A C3A C4A C5A -147.5(11) . . . . ?
C2A C3A C4A C5A 1.4(14) . . . . ?
C68A C3A C4A C9A 0.8(16) . . . . ?
C2A C3A C4A C9A 149.7(11) . . . . ?
C68A C3A C4A Ho1 -67.3(11) . . . . ?
C2A C3A C4A Ho1 81.6(11) . . . . ?
C9A C4A C5A C6A 0(2) . . . . ?
C3A C4A C5A C6A 148.1(14) . . . . ?
Ho1 C4A C5A C6A 49.9(14) . . . . ?
C9A C4A C5A C1A -147.3(11) . . . . ?
C3A C4A C5A C1A 0.4(13) . . . . ?
Ho1 C4A C5A C1A -97.8(8) . . . . ?
C9A C4A C5A Ho1 -49.4(10) . . . . ?
C3A C4A C5A Ho1 98.2(9) . . . . ?
C45A C1A C5A C6A -2.7(19) . . . . ?
C2A C1A C5A C6A -152.3(13) . . . . ?
C45A C1A C5A C4A 147.5(12) . . . . ?
C2A C1A C5A C4A -2.1(13) . . . . ?
C45A C1A C5A Ho1 72.9(13) . . . . ?
C2A C1A C5A Ho1 -76.7(10) . . . . ?
C4A C5A C6A C7A 4(2) . . . . ?
C1A C5A C6A C7A 148.5(13) . . . . ?
Ho1 C5A C6A C7A 54.1(10) . . . . ?
C4A C5A C6A C67A -144.1(16) . . . . ?
C1A C5A C6A C67A 0.4(19) . . . . ?
Ho1 C5A C6A C67A -94.0(11) . . . . ?
C4A C5A C6A Ho1 -50.1(13) . . . . ?
C1A C5A C6A Ho1 94.4(11) . . . . ?
C5A C6A C7A C8A -5.4(19) . . . . ?
C67A C6A C7A C8A 143.4(12) . . . . ?
Ho1 C6A C7A C8A 55.7(10) . . . . ?
C5A C6A C7A C66A -141.8(14) . . . . ?
C67A C6A C7A C66A 7.0(15) . . . . ?
Ho1 C6A C7A C66A -80.7(9) . . . . ?
C5A C6A C7A Ho1 -61.1(12) . . . . ?
C67A C6A C7A Ho1 87.7(9) . . . . ?
C6A C7A C8A C9A 2.5(17) . . . . ?
C66A C7A C8A C9A 142.9(11) . . . . ?
Ho1 C7A C8A C9A 64.8(9) . . . . ?
C6A C7A C8A C13A -140.6(12) . . . . ?
C66A C7A C8A C13A -0.1(12) . . . . ?
Ho1 C7A C8A C13A -78.3(7) . . . . ?
C6A C7A C8A Ho1 -62.4(11) . . . . ?
C66A C7A C8A Ho1 78.1(8) . . . . ?
C5A C4A C9A C10A 143.3(13) . . . . ?
C3A C4A C9A C10A -1.7(16) . . . . ?
Ho1 C4A C9A C10A 88.7(10) . . . . ?
C5A C4A C9A C8A -3.3(16) . . . . ?
C3A C4A C9A C8A -148.3(11) . . . . ?
Ho1 C4A C9A C8A -58.0(8) . . . . ?
C5A C4A C9A Ho1 54.6(11) . . . . ?
C3A C4A C9A Ho1 -90.3(10) . . . . ?
C7A C8A C9A C10A -143.9(12) . . . . ?
C13A C8A C9A C10A -3.6(15) . . . . ?
Ho1 C8A C9A C10A -78.9(10) . . . . ?
C7A C8A C9A C4A 1.8(15) . . . . ?
C13A C8A C9A C4A 142.0(11) . . . . ?
Ho1 C8A C9A C4A 66.7(9) . . . . ?
C7A C8A C9A Ho1 -65.0(10) . . . . ?
C13A C8A C9A Ho1 75.3(9) . . . . ?
C4A C9A C10A C73A 2.4(18) . . . . ?
C8A C9A C10A C73A 147.0(12) . . . . ?
Ho1 C9A C10A C73A 83.5(12) . . . . ?
C4A C9A C10A C11A -143.1(11) . . . . ?
C8A C9A C10A C11A 1.5(15) . . . . ?
Ho1 C9A C10A C11A -62.0(11) . . . . ?
C4A C9A C10A Ho1 -81.1(9) . . . . ?
C8A C9A C10A Ho1 63.5(8) . . . . ?
C9A C10A C11A C12A 2.6(16) . . . . ?
C73A C10A C11A C12A -147.4(11) . . . . ?
Ho1 C10A C11A C12A -45.4(10) . . . . ?
C9A C10A C11A C74A 150.7(10) . . . . ?
C73A C10A C11A C74A 0.7(11) . . . . ?
Ho1 C10A C11A C74A 102.7(7) . . . . ?
C74A C11A C12A C13A -143.5(14) . . . . ?
C10A C11A C12A C13A -4.5(16) . . . . ?
C74A C11A C12A C17A 6.3(17) . . . . ?
C10A C11A C12A C17A 145.3(11) . . . . ?
C74A C11A C12A Ho1 -96.3(12) . . . . ?
C10A C11A C12A Ho1 42.8(9) . . . . ?
C11A C12A C13A C14A 144.7(12) . . . . ?
C17A C12A C13A C14A -3.7(16) . . . . ?
Ho1 C12A C13A C14A 86.5(9) . . . . ?
C11A C12A C13A C8A 2.3(17) . . . . ?
C17A C12A C13A C8A -146.1(12) . . . . ?
Ho1 C12A C13A C8A -55.8(8) . . . . ?
C11A C12A C13A Ho1 58.2(12) . . . . ?
C17A C12A C13A Ho1 -90.2(10) . . . . ?
C7A C8A C13A C12A 146.1(11) . . . . ?
C9A C8A C13A C12A 1.8(16) . . . . ?
Ho1 C8A C13A C12A 72.8(11) . . . . ?
C7A C8A C13A C14A -0.2(12) . . . . ?
C9A C8A C13A C14A -144.5(10) . . . . ?
Ho1 C8A C13A C14A -73.5(8) . . . . ?
C7A C8A C13A Ho1 73.3(8) . . . . ?
C9A C8A C13A Ho1 -71.0(8) . . . . ?
C12A C13A C14A C15A -0.6(16) . . . . ?
C8A C13A C14A C15A 146.1(10) . . . . ?
Ho1 C13A C14A C15A 89.8(10) . . . . ?
C12A C13A C14A C66A -146.4(11) . . . . ?
C8A C13A C14A C66A 0.4(11) . . . . ?
Ho1 C13A C14A C66A -55.9(7) . . . . ?
C12A C13A C14A Ho1 -90.4(9) . . . . ?
C8A C13A C14A Ho1 56.3(6) . . . . ?
C13A C14A C15A C59A -145.2(11) . . . . ?
C66A C14A C15A C59A -4.3(14) . . . . ?
Ho1 C14A C15A C59A -78.8(10) . . . . ?
C13A C14A C15A C16A 5.1(15) . . . . ?
C66A C14A C15A C16A 146.0(11) . . . . ?
Ho1 C14A C15A C16A 71.6(10) . . . . ?
C59A C15A C16A C20A 1.2(16) . . . . ?
C14A C15A C16A C20A -147.6(11) . . . . ?
C59A C15A C16A C17A 143.9(10) . . . . ?
C14A C15A C16A C17A -4.9(13) . . . . ?
C13A C12A C17A C18A 149.6(10) . . . . ?
C11A C12A C17A C18A -1.0(13) . . . . ?
Ho1 C12A C17A C18A 87.3(10) . . . . ?
C13A C12A C17A C16A 3.9(15) . . . . ?
C11A C12A C17A C16A -146.7(10) . . . . ?
Ho1 C12A C17A C16A -58.4(11) . . . . ?
C15A C16A C17A C18A -146.3(10) . . . . ?
C20A C16A C17A C18A 2.6(11) . . . . ?
C15A C16A C17A C12A 0.6(14) . . . . ?
C20A C16A C17A C12A 149.5(10) . . . . ?
C12A C17A C18A C75A -3.9(16) . . . . ?
C16A C17A C18A C75A 144.8(12) . . . . ?
C12A C17A C18A C19A -151.5(10) . . . . ?
C16A C17A C18A C19A -2.8(11) . . . . ?
C75A C18A C19A C24A 1.8(17) . . . . ?
C17A C18A C19A C24A 151.4(11) . . . . ?
C75A C18A C19A C20A -147.5(10) . . . . ?
C17A C18A C19A C20A 2.1(11) . . . . ?
C75A C18A C19A Lu1 -68.2(12) . . . . ?
C17A C18A C19A Lu1 81.4(8) . . . . ?
C15A C16A C20A C21A -1.1(16) . . . . ?
C17A C16A C20A C21A -147.9(9) . . . . ?
C15A C16A C20A C19A 145.7(10) . . . . ?
C17A C16A C20A C19A -1.1(11) . . . . ?
C15A C16A C20A Lu1 71.8(12) . . . . ?
C17A C16A C20A Lu1 -75.0(8) . . . . ?
C24A C19A C20A C16A -150.8(12) . . . . ?
C18A C19A C20A C16A -0.6(11) . . . . ?
Lu1 C19A C20A C16A -98.7(7) . . . . ?
C24A C19A C20A C21A -7.4(18) . . . . ?
C18A C19A C20A C21A 142.8(12) . . . . ?
Lu1 C19A C20A C21A 44.7(11) . . . . ?
C24A C19A C20A Lu1 -52.1(10) . . . . ?
C18A C19A C20A Lu1 98.1(8) . . . . ?
C16A C20A C21A C22A 151.3(11) . . . . ?
C19A C20A C21A C22A 10.8(17) . . . . ?
Lu1 C20A C21A C22A 56.2(10) . . . . ?
C16A C20A C21A C58A 0.7(15) . . . . ?
C19A C20A C21A C58A -139.9(12) . . . . ?
Lu1 C20A C21A C58A -94.5(10) . . . . ?
C16A C20A C21A Lu1 95.1(9) . . . . ?
C19A C20A C21A Lu1 -45.4(11) . . . . ?
C58A C21A C22A C23A 142.9(14) . . . . ?
C20A C21A C22A C23A -6.0(18) . . . . ?
Lu1 C21A C22A C23A 58.0(11) . . . . ?
C58A C21A C22A C55A 6.2(18) . . . . ?
C20A C21A C22A C55A -142.7(12) . . . . ?
Lu1 C21A C22A C55A -78.7(10) . . . . ?
C58A C21A C22A Lu1 84.9(11) . . . . ?
C20A C21A C22A Lu1 -64.0(10) . . . . ?
C21A C22A C23A C24A -2(2) . . . . ?
C55A C22A C23A C24A 135.1(15) . . . . ?
Lu1 C22A C23A C24A 63.7(13) . . . . ?
C21A C22A C23A C28A -140.0(14) . . . . ?
C55A C22A C23A C28A -3.0(14) . . . . ?
Lu1 C22A C23A C28A -74.4(8) . . . . ?
C21A C22A C23A Lu1 -65.6(12) . . . . ?
C55A C22A C23A Lu1 71.4(10) . . . . ?
C20A C19A C24A C23A -1.2(18) . . . . ?
C18A C19A C24A C23A -147.1(13) . . . . ?
Lu1 C19A C24A C23A -57.6(10) . . . . ?
C20A C19A C24A C25A 144.7(13) . . . . ?
C18A C19A C24A C25A -1.2(18) . . . . ?
Lu1 C19A C24A C25A 88.3(11) . . . . ?
C20A C19A C24A Lu1 56.5(11) . . . . ?
C18A C19A C24A Lu1 -89.4(11) . . . . ?
C22A C23A C24A C19A 6(2) . . . . ?
C28A C23A C24A C19A 137.9(13) . . . . ?
Lu1 C23A C24A C19A 67.1(11) . . . . ?
C22A C23A C24A C25A -136.8(15) . . . . ?
C28A C23A C24A C25A -4.6(19) . . . . ?
Lu1 C23A C24A C25A -75.4(12) . . . . ?
C22A C23A C24A Lu1 -61.4(13) . . . . ?
C28A C23A C24A Lu1 70.8(10) . . . . ?
C19A C24A C25A C76A -1(2) . . . . ?
C23A C24A C25A C76A 142.6(16) . . . . ?
Lu1 C24A C25A C76A 81.2(15) . . . . ?
C19A C24A C25A C26A -144.7(13) . . . . ?
C23A C24A C25A C26A -1.5(19) . . . . ?
Lu1 C24A C25A C26A -63.0(12) . . . . ?
C19A C24A C25A Lu1 -81.7(10) . . . . ?
C23A C24A C25A Lu1 61.4(10) . . . . ?
C76A C25A C26A C78A 1.8(12) . . . . ?
C24A C25A C26A C78A 151.6(11) . . . . ?
Lu1 C25A C26A C78A 102.5(8) . . . . ?
C76A C25A C26A C27A -141.9(13) . . . . ?
C24A C25A C26A C27A 7.8(19) . . . . ?
Lu1 C25A C26A C27A -41.3(13) . . . . ?
C78A C26A C27A C28A -146.4(13) . . . . ?
C25A C26A C27A C28A -7(2) . . . . ?
C78A C26A C27A C32A 1.5(15) . . . . ?
C25A C26A C27A C32A 140.9(14) . . . . ?
C78A C26A C27A Lu1 -98.6(10) . . . . ?
C25A C26A C27A Lu1 40.8(13) . . . . ?
C32A C27A C28A C29A -4(2) . . . . ?
C26A C27A C28A C29A 143.0(15) . . . . ?
Lu1 C27A C28A C29A 84.3(12) . . . . ?
C32A C27A C28A C23A -147.0(13) . . . . ?
C26A C27A C28A C23A 0.1(19) . . . . ?
Lu1 C27A C28A C23A -58.6(9) . . . . ?
C32A C27A C28A Lu1 -88.4(12) . . . . ?
C26A C27A C28A Lu1 58.7(14) . . . . ?
C24A C23A C28A C27A 5.5(19) . . . . ?
C22A C23A C28A C27A 147.7(13) . . . . ?
Lu1 C23A C28A C27A 76.7(12) . . . . ?
C24A C23A C28A C29A -142.3(12) . . . . ?
C22A C23A C28A C29A -0.1(13) . . . . ?
Lu1 C23A C28A C29A -71.1(9) . . . . ?
C24A C23A C28A Lu1 -71.3(10) . . . . ?
C22A C23A C28A Lu1 71.0(7) . . . . ?
C27A C28A C29A C30A 1(2) . . . . ?
C23A C28A C29A C30A 147.4(11) . . . . ?
Lu1 C28A C29A C30A 90.9(11) . . . . ?
C27A C28A C29A C55A -143.7(14) . . . . ?
C23A C28A C29A C55A 3.2(14) . . . . ?
Lu1 C28A C29A C55A -53.3(10) . . . . ?
C27A C28A C29A Lu1 -90.4(13) . . . . ?
C23A C28A C29A Lu1 56.5(7) . . . . ?
C28A C29A C30A C54A -148.2(13) . . . . ?
C55A C29A C30A C54A -4.6(15) . . . . ?
Lu1 C29A C30A C54A -78.3(12) . . . . ?
C28A C29A C30A C31A 3.7(16) . . . . ?
C55A C29A C30A C31A 147.2(10) . . . . ?
Lu1 C29A C30A C31A 73.5(10) . . . . ?
C54A C30A C31A C32A 146.0(12) . . . . ?
C29A C30A C31A C32A -4.2(14) . . . . ?
C54A C30A C31A C35A 1.7(16) . . . . ?
C29A C30A C31A C35A -148.5(10) . . . . ?
C30A C31A C32A C27A 1.0(16) . . . . ?
C35A C31A C32A C27A 148.2(11) . . . . ?
C30A C31A C32A C33A -146.6(10) . . . . ?
C35A C31A C32A C33A 0.6(11) . . . . ?
C28A C27A C32A C31A 3.4(17) . . . . ?
C26A C27A C32A C31A -144.4(11) . . . . ?
Lu1 C27A C32A C31A -58.1(13) . . . . ?
C28A C27A C32A C33A 147.0(12) . . . . ?
C26A C27A C32A C33A -0.7(14) . . . . ?
Lu1 C27A C32A C33A 85.5(11) . . . . ?
C31A C32A C33A C79A 146.4(12) . . . . ?
C27A C32A C33A C79A -2.5(16) . . . . ?
C31A C32A C33A C34A -0.9(10) . . . . ?
C27A C32A C33A C34A -149.8(10) . . . . ?
C79A C33A C34A C35A -148.0(10) . . . . ?
C32A C33A C34A C35A 0.8(9) . . . . ?
C79A C33A C34A C39A 1.2(15) . . . . ?
C32A C33A C34A C39A 150.0(10) . . . . ?
C79A C33A C34A Ho2 -66.6(11) . . . . ?
C32A C33A C34A Ho2 82.3(8) . . . . ?
C39A C34A C35A C36A -2.6(16) . . . . ?
C33A C34A C35A C36A 145.8(10) . . . . ?
Ho2 C34A C35A C36A 47.5(10) . . . . ?
C39A C34A C35A C31A -148.8(10) . . . . ?
C33A C34A C35A C31A -0.5(10) . . . . ?
Ho2 C34A C35A C31A -98.7(7) . . . . ?
C39A C34A C35A Ho2 -50.1(9) . . . . ?
C33A C34A C35A Ho2 98.3(6) . . . . ?
C32A C31A C35A C36A -147.5(10) . . . . ?
C30A C31A C35A C36A -0.6(14) . . . . ?
C32A C31A C35A C34A -0.1(11) . . . . ?
C30A C31A C35A C34A 146.9(10) . . . . ?
C32A C31A C35A Ho2 -72.9(10) . . . . ?
C30A C31A C35A Ho2 74.0(11) . . . . ?
C34A C35A C36A C50A -144.8(12) . . . . ?
C31A C35A C36A C50A -1.7(15) . . . . ?
Ho2 C35A C36A C50A -97.4(10) . . . . ?
C34A C35A C36A C37A 5.5(15) . . . . ?
C31A C35A C36A C37A 148.6(10) . . . . ?
Ho2 C35A C36A C37A 52.9(8) . . . . ?
C34A C35A C36A Ho2 -47.4(10) . . . . ?
C31A C35A C36A Ho2 95.7(8) . . . . ?
C35A C36A C37A C49A -144.8(11) . . . . ?
C50A C36A C37A C49A 7.1(14) . . . . ?
Ho2 C36A C37A C49A -83.1(8) . . . . ?
C35A C36A C37A C38A -4.5(15) . . . . ?
C50A C36A C37A C38A 147.4(10) . . . . ?
Ho2 C36A C37A C38A 57.2(8) . . . . ?
C35A C36A C37A Ho2 -61.7(9) . . . . ?
C50A C36A C37A Ho2 90.2(9) . . . . ?
C49A C37A C38A C39A 142.0(11) . . . . ?
C36A C37A C38A C39A 0.5(15) . . . . ?
Ho2 C37A C38A C39A 65.7(9) . . . . ?
C49A C37A C38A C43A -2.3(12) . . . . ?
C36A C37A C38A C43A -143.8(10) . . . . ?
Ho2 C37A C38A C43A -78.6(7) . . . . ?
C49A C37A C38A Ho2 76.3(8) . . . . ?
C36A C37A C38A Ho2 -65.2(9) . . . . ?
C43A C38A C39A C40A -1.7(17) . . . . ?
C37A C38A C39A C40A -140.6(11) . . . . ?
Ho2 C38A C39A C40A -76.9(10) . . . . ?
C43A C38A C39A C34A 141.3(12) . . . . ?
C37A C38A C39A C34A 2.5(14) . . . . ?
Ho2 C38A C39A C34A 66.1(9) . . . . ?
C43A C38A C39A Ho2 75.2(9) . . . . ?
C37A C38A C39A Ho2 -63.6(8) . . . . ?
C35A C34A C39A C40A 143.4(11) . . . . ?
C33A C34A C39A C40A 0.0(14) . . . . ?
Ho2 C34A C39A C40A 87.5(8) . . . . ?
C35A C34A C39A C38A -1.7(15) . . . . ?
C33A C34A C39A C38A -145.0(10) . . . . ?
Ho2 C34A C39A C38A -57.5(8) . . . . ?
C35A C34A C39A Ho2 55.8(10) . . . . ?
C33A C34A C39A Ho2 -87.5(9) . . . . ?
C38A C39A C40A C41A 0.9(17) . . . . ?
C34A C39A C40A C41A -142.4(11) . . . . ?
Ho2 C39A C40A C41A -61.7(11) . . . . ?
C38A C39A C40A C80A 143.1(11) . . . . ?
C34A C39A C40A C80A -0.1(14) . . . . ?
Ho2 C39A C40A C80A 80.6(10) . . . . ?
C38A C39A C40A Ho2 62.5(9) . . . . ?
C34A C39A C40A Ho2 -80.7(8) . . . . ?
C39A C40A C41A C69A 146.9(10) . . . . ?
C80A C40A C41A C69A -0.4(11) . . . . ?
Ho2 C40A C41A C69A 98.2(7) . . . . ?
C39A C40A C41A C42A 0.7(16) . . . . ?
C80A C40A C41A C42A -146.6(10) . . . . ?
Ho2 C40A C41A C42A -47.9(10) . . . . ?
C1A C2A C42A C41A -142.9(13) . . . . ?
C3A C2A C42A C41A 4.1(17) . . . . ?
C1A C2A C42A C43A 2.5(17) . . . . ?
C3A C2A C42A C43A 149.5(11) . . . . ?
C1A C2A C42A Ho2 -57.8(13) . . . . ?
C3A C2A C42A Ho2 89.2(11) . . . . ?
C69A C41A C42A C2A -0.1(17) . . . . ?
C40A C41A C42A C2A 141.4(12) . . . . ?
C69A C41A C42A C43A -142.9(11) . . . . ?
C40A C41A C42A C43A -1.4(16) . . . . ?
C69A C41A C42A Ho2 -96.4(10) . . . . ?
C40A C41A C42A Ho2 45.1(9) . . . . ?
C39A C38A C43A C44A -141.5(11) . . . . ?
C37A C38A C43A C44A 2.7(11) . . . . ?
Ho2 C38A C43A C44A -69.2(8) . . . . ?
C39A C38A C43A C42A 1.0(16) . . . . ?
C37A C38A C43A C42A 145.2(10) . . . . ?
Ho2 C38A C43A C42A 73.3(10) . . . . ?
C39A C38A C43A Ho2 -72.3(10) . . . . ?
C37A C38A C43A Ho2 71.8(7) . . . . ?
C2A C42A C43A C44A -7.2(16) . . . . ?
C41A C42A C43A C44A 138.0(12) . . . . ?
Ho2 C42A C43A C44A 81.1(10) . . . . ?
C2A C42A C43A C38A -144.6(11) . . . . ?
C41A C42A C43A C38A 0.6(15) . . . . ?
Ho2 C42A C43A C38A -56.3(8) . . . . ?
C2A C42A C43A Ho2 -88.4(10) . . . . ?
C41A C42A C43A Ho2 56.8(11) . . . . ?
C38A C43A C44A C45A 146.1(13) . . . . ?
C42A C43A C44A C45A 5.4(19) . . . . ?
Ho2 C43A C44A C45A 91.1(12) . . . . ?
C38A C43A C44A C49A -2.2(12) . . . . ?
C42A C43A C44A C49A -142.8(11) . . . . ?
Ho2 C43A C44A C49A -57.1(8) . . . . ?
C38A C43A C44A Ho2 55.0(7) . . . . ?
C42A C43A C44A Ho2 -85.7(10) . . . . ?
C43A C44A C45A C1A 1.8(18) . . . . ?
C49A C44A C45A C1A 147.5(12) . . . . ?
Ho2 C44A C45A C1A 72.3(13) . . . . ?
C43A C44A C45A C46A -147.7(14) . . . . ?
C49A C44A C45A C46A -2.1(19) . . . . ?
Ho2 C44A C45A C46A -77.3(15) . . . . ?
C2A C1A C45A C44A -7(2) . . . . ?
C5A C1A C45A C44A -148.5(11) . . . . ?
C2A C1A C45A C46A 142.5(15) . . . . ?
C5A C1A C45A C46A 1.4(19) . . . . ?
C44A C45A C46A C47A 3(2) . . . . ?
C1A C45A C46A C47A -144.1(16) . . . . ?
C44A C45A C46A C67A 149.2(15) . . . . ?
C1A C45A C46A C67A 2(2) . . . . ?
C45A C46A C47A C48A 0(2) . . . . ?
C67A C46A C47A C48A -148.2(11) . . . . ?
C45A C46A C47A C63A 148.7(13) . . . . ?
C67A C46A C47A C63A 0.3(13) . . . . ?
C46A C47A C48A C49A -4.4(18) . . . . ?
C63A C47A C48A C49A -146.7(14) . . . . ?
C46A C47A C48A C51A 146.6(14) . . . . ?
C63A C47A C48A C51A 4.4(18) . . . . ?
C51A C48A C49A C37A -7.3(18) . . . . ?
C47A C48A C49A C37A 144.0(15) . . . . ?
C51A C48A C49A C44A -146.1(13) . . . . ?
C47A C48A C49A C44A 5.2(17) . . . . ?
C51A C48A C49A Ho2 -67.2(13) . . . . ?
C47A C48A C49A Ho2 84.1(13) . . . . ?
C36A C37A C49A C48A 1.1(17) . . . . ?
C38A C37A C49A C48A -142.0(13) . . . . ?
Ho2 C37A C49A C48A -78.8(13) . . . . ?
C36A C37A C49A C44A 144.1(10) . . . . ?
C38A C37A C49A C44A 1.0(12) . . . . ?
Ho2 C37A C49A C44A 64.2(8) . . . . ?
C36A C37A C49A Ho2 79.9(8) . . . . ?
C38A C37A C49A Ho2 -63.2(7) . . . . ?
C45A C44A C49A C48A -1.9(17) . . . . ?
C43A C44A C49A C48A 148.7(11) . . . . ?
Ho2 C44A C49A C48A 94.2(10) . . . . ?
C45A C44A C49A C37A -149.9(11) . . . . ?
C43A C44A C49A C37A 0.7(12) . . . . ?
Ho2 C44A C49A C37A -53.8(7) . . . . ?
C45A C44A C49A Ho2 -96.1(11) . . . . ?
C43A C44A C49A Ho2 54.5(8) . . . . ?
C35A C36A C50A C51A 141.6(13) . . . . ?
C37A C36A C50A C51A -9.2(16) . . . . ?
Ho2 C36A C50A C51A 56.3(14) . . . . ?
C35A C36A C50A C54A 2.9(16) . . . . ?
C37A C36A C50A C54A -147.9(11) . . . . ?
Ho2 C36A C50A C54A -82.4(12) . . . . ?
C49A C48A C51A C52A 151.0(12) . . . . ?
C47A C48A C51A C52A -2.2(17) . . . . ?
C49A C48A C51A C50A 5.0(17) . . . . ?
C47A C48A C51A C50A -148.1(12) . . . . ?
C36A C50A C51A C52A -144.6(13) . . . . ?
C54A C50A C51A C52A -0.9(12) . . . . ?
C36A C50A C51A C48A 3.1(19) . . . . ?
C54A C50A C51A C48A 146.8(12) . . . . ?
C48A C51A C52A C62A -3.2(19) . . . . ?
C50A C51A C52A C62A 145.1(14) . . . . ?
C48A C51A C52A C53A -148.3(12) . . . . ?
C50A C51A C52A C53A 0.0(13) . . . . ?
C51A C52A C53A C56A 147.5(12) . . . . ?
C62A C52A C53A C56A -1.1(18) . . . . ?
C51A C52A C53A C54A 1.1(13) . . . . ?
C62A C52A C53A C54A -147.5(12) . . . . ?
C31A C30A C54A C53A -141.2(15) . . . . ?
C29A C30A C54A C53A 8(2) . . . . ?
C31A C30A C54A C50A -0.6(16) . . . . ?
C29A C30A C54A C50A 148.7(10) . . . . ?
C56A C53A C54A C30A -6(2) . . . . ?
C52A C53A C54A C30A 142.7(15) . . . . ?
C56A C53A C54A C50A -149.9(12) . . . . ?
C52A C53A C54A C50A -1.6(11) . . . . ?
C36A C50A C54A C30A -1.7(16) . . . . ?
C51A C50A C54A C30A -147.1(11) . . . . ?
C36A C50A C54A C53A 146.9(11) . . . . ?
C51A C50A C54A C53A 1.5(11) . . . . ?
C28A C29A C55A C56A 146.1(12) . . . . ?
C30A C29A C55A C56A -0.5(15) . . . . ?
Lu1 C29A C55A C56A 94.7(10) . . . . ?
C28A C29A C55A C22A -4.9(15) . . . . ?
C30A C29A C55A C22A -151.6(11) . . . . ?
Lu1 C29A C55A C22A -56.3(8) . . . . ?
C28A C29A C55A Lu1 51.4(10) . . . . ?
C30A C29A C55A Lu1 -95.2(8) . . . . ?
C21A C22A C55A C56A -3(2) . . . . ?
C23A C22A C55A C56A -143.1(13) . . . . ?
Lu1 C22A C55A C56A -81.3(13) . . . . ?
C21A C22A C55A C29A 144.9(11) . . . . ?
C23A C22A C55A C29A 4.8(15) . . . . ?
Lu1 C22A C55A C29A 66.6(8) . . . . ?
C21A C22A C55A Lu1 78.2(10) . . . . ?
C23A C22A C55A Lu1 -61.8(9) . . . . ?
C54A C53A C56A C55A -0.6(19) . . . . ?
C52A C53A C56A C55A -145.0(13) . . . . ?
C54A C53A C56A C57A 148.3(12) . . . . ?
C52A C53A C56A C57A 3.9(16) . . . . ?
C29A C55A C56A C53A 3.2(18) . . . . ?
C22A C55A C56A C53A 146.9(15) . . . . ?
Lu1 C55A C56A C53A 84.2(13) . . . . ?
C29A C55A C56A C57A -144.8(11) . . . . ?
C22A C55A C56A C57A -1.1(19) . . . . ?
Lu1 C55A C56A C57A -63.7(12) . . . . ?
C53A C56A C57A C61A -5.5(16) . . . . ?
C55A C56A C57A C61A 145.2(13) . . . . ?
C53A C56A C57A C58A -148.7(11) . . . . ?
C55A C56A C57A C58A 2.0(15) . . . . ?
C22A C21A C58A C57A -5.7(18) . . . . ?
C20A C21A C58A C57A 141.9(12) . . . . ?
Lu1 C21A C58A C57A 60.3(12) . . . . ?
C22A C21A C58A C59A -148.0(12) . . . . ?
C20A C21A C58A C59A -0.4(16) . . . . ?
Lu1 C21A C58A C59A -82.0(11) . . . . ?
C61A C57A C58A C21A -148.9(11) . . . . ?
C56A C57A C58A C21A 1.1(16) . . . . ?
C61A C57A C58A C59A -1.7(11) . . . . ?
C56A C57A C58A C59A 148.3(9) . . . . ?
C16A C15A C59A C60A -145.6(11) . . . . ?
C14A C15A C59A C60A 3.9(13) . . . . ?
C16A C15A C59A C58A -0.8(15) . . . . ?
C14A C15A C59A C58A 148.8(10) . . . . ?
C21A C58A C59A C15A 0.5(16) . . . . ?
C57A C58A C59A C15A -147.5(9) . . . . ?
C21A C58A C59A C60A 149.4(10) . . . . ?
C57A C58A C59A C60A 1.4(11) . . . . ?
C15A C59A C60A C61A 147.2(10) . . . . ?
C58A C59A C60A C61A -0.6(11) . . . . ?
C15A C59A C60A C65A 1.9(15) . . . . ?
C58A C59A C60A C65A -145.9(10) . . . . ?
C65A C60A C61A C62A 1.2(18) . . . . ?
C59A C60A C61A C62A -144.0(13) . . . . ?
C65A C60A C61A C57A 144.7(11) . . . . ?
C59A C60A C61A C57A -0.5(12) . . . . ?
C56A C57A C61A C62A 3.7(17) . . . . ?
C58A C57A C61A C62A 149.4(11) . . . . ?
C56A C57A C61A C60A -144.2(12) . . . . ?
C58A C57A C61A C60A 1.4(13) . . . . ?
C60A C61A C62A C52A 142.2(16) . . . . ?
C57A C61A C62A C52A -0.2(19) . . . . ?
C60A C61A C62A C63A -8.2(18) . . . . ?
C57A C61A C62A C63A -150.6(12) . . . . ?
C51A C52A C62A C61A -142.3(17) . . . . ?
C53A C52A C62A C61A -1(2) . . . . ?
C51A C52A C62A C63A 6.5(19) . . . . ?
C53A C52A C62A C63A 147.8(13) . . . . ?
C61A C62A C63A C47A 148.6(12) . . . . ?
C52A C62A C63A C47A -3.9(17) . . . . ?
C61A C62A C63A C64A 9.8(19) . . . . ?
C52A C62A C63A C64A -142.7(15) . . . . ?
C46A C47A C63A C62A -147.1(12) . . . . ?
C48A C47A C63A C62A -1.2(18) . . . . ?
C46A C47A C63A C64A -0.2(12) . . . . ?
C48A C47A C63A C64A 145.7(13) . . . . ?
C62A C63A C64A C67A 141.7(14) . . . . ?
C47A C63A C64A C67A -0.1(13) . . . . ?
C62A C63A C64A C65A -4.1(19) . . . . ?
C47A C63A C64A C65A -145.9(11) . . . . ?
C67A C64A C65A C66A 9(2) . . . . ?
C63A C64A C65A C66A 148.6(13) . . . . ?
C67A C64A C65A C60A -143.8(14) . . . . ?
C63A C64A C65A C60A -3.7(15) . . . . ?
C61A C60A C65A C66A -147.9(12) . . . . ?
C59A C60A C65A C66A -7.9(16) . . . . ?
C61A C60A C65A C64A 5.2(15) . . . . ?
C59A C60A C65A C64A 145.1(11) . . . . ?
C64A C65A C66A C7A -4.8(19) . . . . ?
C60A C65A C66A C7A 146.7(12) . . . . ?
C64A C65A C66A C14A -144.1(13) . . . . ?
C60A C65A C66A C14A 7.5(17) . . . . ?
C64A C65A C66A Ho1 -63.3(14) . . . . ?
C60A C65A C66A Ho1 88.3(11) . . . . ?
C8A C7A C66A C65A -143.9(13) . . . . ?
C6A C7A C66A C65A -3.1(18) . . . . ?
Ho1 C7A C66A C65A -79.7(13) . . . . ?
C8A C7A C66A C14A 0.4(12) . . . . ?
C6A C7A C66A C14A 141.2(11) . . . . ?
Ho1 C7A C66A C14A 64.5(8) . . . . ?
C8A C7A C66A Ho1 -64.1(7) . . . . ?
C6A C7A C66A Ho1 76.7(9) . . . . ?
C13A C14A C66A C65A 144.2(12) . . . . ?
C15A C14A C66A C65A -1.6(17) . . . . ?
Ho1 C14A C66A C65A 92.4(11) . . . . ?
C13A C14A C66A C7A -0.5(11) . . . . ?
C15A C14A C66A C7A -146.3(10) . . . . ?
Ho1 C14A C66A C7A -52.3(7) . . . . ?
C13A C14A C66A Ho1 51.8(7) . . . . ?
C15A C14A C66A Ho1 -94.0(9) . . . . ?
C65A C64A C67A C46A 143.6(14) . . . . ?
C63A C64A C67A C46A 0.3(13) . . . . ?
C65A C64A C67A C6A -4.0(19) . . . . ?
C63A C64A C67A C6A -147.3(11) . . . . ?
C45A C46A C67A C64A -150.0(13) . . . . ?
C47A C46A C67A C64A -0.4(13) . . . . ?
C45A C46A C67A C6A -5(2) . . . . ?
C47A C46A C67A C6A 144.9(14) . . . . ?
C5A C6A C67A C64A 145.3(14) . . . . ?
C7A C6A C67A C64A -3.7(16) . . . . ?
Ho1 C6A C67A C64A 63.0(12) . . . . ?
C5A C6A C67A C46A 3(2) . . . . ?
C7A C6A C67A C46A -145.7(13) . . . . ?
Ho1 C6A C67A C46A -79.0(15) . . . . ?
C2A C3A C68A C73A -142.6(14) . . . . ?
C4A C3A C68A C73A -0.7(16) . . . . ?
C2A C3A C68A C69A 5.8(17) . . . . ?
C4A C3A C68A C69A 147.8(10) . . . . ?
C42A C41A C69A C70A 145.0(11) . . . . ?
C40A C41A C69A C70A 0.2(12) . . . . ?
C42A C41A C69A C68A -1.4(16) . . . . ?
C40A C41A C69A C68A -146.3(9) . . . . ?
C73A C68A C69A C70A 6.4(15) . . . . ?
C3A C68A C69A C70A -143.4(12) . . . . ?
C73A C68A C69A C41A 148.5(11) . . . . ?
C3A C68A C69A C41A -1.2(15) . . . . ?
C41A C69A C70A C71A -150.1(11) . . . . ?
C68A C69A C70A C71A -4.5(16) . . . . ?
C41A C69A C70A C80A 0.2(12) . . . . ?
C68A C69A C70A C80A 145.7(10) . . . . ?
C69A C70A C71A C72A 0.2(17) . . . . ?
C80A C70A C71A C72A -145.0(13) . . . . ?
C69A C70A C71A C77A 150.0(12) . . . . ?
C80A C70A C71A C77A 4.9(16) . . . . ?
C77A C71A C72A C74A -0.8(19) . . . . ?
C70A C71A C72A C74A 145.5(14) . . . . ?
C77A C71A C72A C73A -144.0(14) . . . . ?
C70A C71A C72A C73A 2.3(18) . . . . ?
C3A C68A C73A C10A 1.4(19) . . . . ?
C69A C68A C73A C10A -146.3(12) . . . . ?
C3A C68A C73A C72A 143.8(12) . . . . ?
C69A C68A C73A C72A -3.9(15) . . . . ?
C9A C10A C73A C68A -2.3(19) . . . . ?
C11A C10A C73A C68A 146.7(13) . . . . ?
Ho1 C10A C73A C68A 56.4(15) . . . . ?
C9A C10A C73A C72A -147.9(12) . . . . ?
C11A C10A C73A C72A 1.2(12) . . . . ?
Ho1 C10A C73A C72A -89.1(11) . . . . ?
C71A C72A C73A C68A -0.3(18) . . . . ?
C74A C72A C73A C68A -149.5(11) . . . . ?
C71A C72A C73A C10A 146.5(12) . . . . ?
C74A C72A C73A C10A -2.7(12) . . . . ?
C71A C72A C74A C75A 1.3(18) . . . . ?
C73A C72A C74A C75A 150.8(11) . . . . ?
C71A C72A C74A C11A -146.0(13) . . . . ?
C73A C72A C74A C11A 3.4(13) . . . . ?
C12A C11A C74A C75A -6.6(19) . . . . ?
C10A C11A C74A C75A -150.7(12) . . . . ?
C12A C11A C74A C72A 141.4(14) . . . . ?
C10A C11A C74A C72A -2.7(13) . . . . ?
C72A C74A C75A C18A -145.8(12) . . . . ?
C11A C74A C75A C18A 1.2(17) . . . . ?
C72A C74A C75A C76A 1.1(17) . . . . ?
C11A C74A C75A C76A 148.2(11) . . . . ?
C17A C18A C75A C74A 3.8(18) . . . . ?
C19A C18A C75A C74A 146.4(13) . . . . ?
C17A C18A C75A C76A -143.0(13) . . . . ?
C19A C18A C75A C76A -0.5(16) . . . . ?
C26A C25A C76A C77A -1.9(12) . . . . ?
C24A C25A C76A C77A -147.8(13) . . . . ?
Lu1 C25A C76A C77A -89.3(9) . . . . ?
C26A C25A C76A C75A 147.6(11) . . . . ?
C24A C25A C76A C75A 1.8(19) . . . . ?
Lu1 C25A C76A C75A 60.2(13) . . . . ?
C74A C75A C76A C77A -4.3(17) . . . . ?
C18A C75A C76A C77A 143.0(13) . . . . ?
C74A C75A C76A C25A -148.4(13) . . . . ?
C18A C75A C76A C25A -1.1(17) . . . . ?
C72A C71A C77A C76A -2.0(17) . . . . ?
C70A C71A C77A C76A -150.4(11) . . . . ?
C72A C71A C77A C78A 140.3(16) . . . . ?
C70A C71A C77A C78A -8.1(19) . . . . ?
C25A C76A C77A C71A 152.4(11) . . . . ?
C75A C76A C77A C71A 4.7(17) . . . . ?
C25A C76A C77A C78A 1.2(12) . . . . ?
C75A C76A C77A C78A -146.5(12) . . . . ?
C25A C26A C78A C79A -146.2(12) . . . . ?
C27A C26A C78A C79A 0.6(18) . . . . ?
C25A C26A C78A C77A -1.0(12) . . . . ?
C27A C26A C78A C77A 145.8(11) . . . . ?
C71A C77A C78A C26A -144.4(15) . . . . ?
C76A C77A C78A C26A -0.1(13) . . . . ?
C71A C77A C78A C79A 4.9(19) . . . . ?
C76A C77A C78A C79A 149.2(10) . . . . ?
C32A C33A C79A C80A -145.4(12) . . . . ?
C34A C33A C79A C80A -2.2(15) . . . . ?
C32A C33A C79A C78A 4.5(16) . . . . ?
C34A C33A C79A C78A 147.7(11) . . . . ?
C26A C78A C79A C33A -3.7(17) . . . . ?
C77A C78A C79A C33A -147.9(11) . . . . ?
C26A C78A C79A C80A 146.4(13) . . . . ?
C77A C78A C79A C80A 2.1(15) . . . . ?
C33A C79A C80A C70A 144.5(12) . . . . ?
C78A C79A C80A C70A -4.6(15) . . . . ?
C33A C79A C80A C40A 2.2(16) . . . . ?
C78A C79A C80A C40A -146.9(11) . . . . ?
C71A C70A C80A C79A 1.0(17) . . . . ?
C69A C70A C80A C79A -147.6(11) . . . . ?
C71A C70A C80A C40A 148.1(11) . . . . ?
C69A C70A C80A C40A -0.4(12) . . . . ?
C39A C40A C80A C79A -1.0(15) . . . . ?
C41A C40A C80A C79A 146.7(10) . . . . ?
Ho2 C40A C80A C79A 57.3(11) . . . . ?
C39A C40A C80A C70A -147.2(10) . . . . ?
C41A C40A C80A C70A 0.5(11) . . . . ?
Ho2 C40A C80A C70A -88.9(8) . . . . ?
C20P N1P C2P C1P -179.4(6) . . . . ?
Ni1P N1P C2P C1P -0.7(9) . . . . ?
C20P N1P C2P C3P -1.2(7) . . . . ?
Ni1P N1P C2P C3P 177.5(4) . . . . ?
C19P C1P C2P N1P 0.1(11) . . . . ?
C19P C1P C2P C3P -177.9(7) . . . . ?
N1P C2P C3P C4P 1.1(8) . . . . ?
C1P C2P C3P C4P 179.3(6) . . . . ?
N1P C2P C3P C21P -176.5(7) . . . . ?
C1P C2P C3P C21P 1.8(12) . . . . ?
C2P C3P C4P C20P -0.5(8) . . . . ?
C21P C3P C4P C20P 176.9(8) . . . . ?
C2P C3P C4P C23P -177.4(7) . . . . ?
C21P C3P C4P C23P 0.0(13) . . . . ?
C20P C5P C6P N2P 3.4(10) . . . . ?
C20P C5P C6P C7P -176.0(6) . . . . ?
C9P N2P C6P C5P 179.9(6) . . . . ?
Ni1P N2P C6P C5P -1.8(9) . . . . ?
C9P N2P C6P C7P -0.7(6) . . . . ?
Ni1P N2P C6P C7P 177.6(4) . . . . ?
C5P C6P C7P C8P -179.6(6) . . . . ?
N2P C6P C7P C8P 1.0(7) . . . . ?
C5P C6P C7P C25P 1.3(10) . . . . ?
N2P C6P C7P C25P -178.1(6) . . . . ?
C6P C7P C8P C9P -0.9(7) . . . . ?
C25P C7P C8P C9P 178.2(6) . . . . ?
C6P C7P C8P C27P -177.4(7) . . . . ?
C25P C7P C8P C27P 1.6(12) . . . . ?
C6P N2P C9P C10P 178.8(6) . . . . ?
Ni1P N2P C9P C10P 0.5(9) . . . . ?
C6P N2P C9P C8P 0.2(7) . . . . ?
Ni1P N2P C9P C8P -178.2(4) . . . . ?
C7P C8P C9P N2P 0.5(7) . . . . ?
C27P C8P C9P N2P 177.3(6) . . . . ?
C7P C8P C9P C10P -178.2(6) . . . . ?
C27P C8P C9P C10P -1.4(10) . . . . ?
N2P C9P C10P C11P -2.1(10) . . . . ?
C8P C9P C10P C11P 176.4(6) . . . . ?
C9P C10P C11P N3P 3.4(10) . . . . ?
C9P C10P C11P C12P -176.0(6) . . . . ?
C14P N3P C11P C10P 179.8(6) . . . . ?
Ni1P N3P C11P C10P -3.0(9) . . . . ?
C14P N3P C11P C12P -0.8(7) . . . . ?
Ni1P N3P C11P C12P 176.5(4) . . . . ?
C10P C11P C12P C13P -179.6(6) . . . . ?
N3P C11P C12P C13P 0.9(7) . . . . ?
C10P C11P C12P C29P 3.3(10) . . . . ?
N3P C11P C12P C29P -176.1(6) . . . . ?
C11P C12P C13P C14P -0.6(7) . . . . ?
C29P C12P C13P C14P 176.2(7) . . . . ?
C11P C12P C13P C31P -175.8(6) . . . . ?
C29P C12P C13P C31P 1.1(12) . . . . ?
C11P N3P C14P C15P 178.7(6) . . . . ?
Ni1P N3P C14P C15P 1.5(9) . . . . ?
C11P N3P C14P C13P 0.4(7) . . . . ?
Ni1P N3P C14P C13P -176.9(4) . . . . ?
C12P C13P C14P N3P 0.2(7) . . . . ?
C31P C13P C14P N3P 175.5(6) . . . . ?
C12P C13P C14P C15P -178.2(6) . . . . ?
C31P C13P C14P C15P -2.9(10) . . . . ?
N3P C14P C15P C16P -1.2(10) . . . . ?
C13P C14P C15P C16P 177.0(6) . . . . ?
C14P C15P C16P N4P -1.0(10) . . . . ?
C14P C15P C16P C17P -177.5(6) . . . . ?
C19P N4P C16P C15P -177.0(6) . . . . ?
Ni1P N4P C16P C15P 2.7(9) . . . . ?
C19P N4P C16P C17P -0.1(6) . . . . ?
Ni1P N4P C16P C17P 179.7(4) . . . . ?
C15P C16P C17P C18P 176.4(6) . . . . ?
N4P C16P C17P C18P -0.6(7) . . . . ?
C15P C16P C17P C33P -2.9(10) . . . . ?
N4P C16P C17P C33P -179.9(6) . . . . ?
C16P C17P C18P C19P 1.0(7) . . . . ?
C33P C17P C18P C19P -179.7(6) . . . . ?
C16P C17P C18P C35P -178.2(7) . . . . ?
C33P C17P C18P C35P 1.1(12) . . . . ?
C16P N4P C19P C1P 179.2(6) . . . . ?
Ni1P N4P C19P C1P -0.6(9) . . . . ?
C16P N4P C19P C18P 0.7(7) . . . . ?
Ni1P N4P C19P C18P -179.0(4) . . . . ?
C2P C1P C19P N4P 0.6(11) . . . . ?
C2P C1P C19P C18P 178.8(6) . . . . ?
C17P C18P C19P N4P -1.1(7) . . . . ?
C35P C18P C19P N4P 178.1(6) . . . . ?
C17P C18P C19P C1P -179.6(6) . . . . ?
C35P C18P C19P C1P -0.4(11) . . . . ?
C6P C5P C20P N1P -2.4(10) . . . . ?
C6P C5P C20P C4P 175.1(6) . . . . ?
C2P N1P C20P C5P 178.7(6) . . . . ?
Ni1P N1P C20P C5P 0.0(9) . . . . ?
C2P N1P C20P C4P 0.9(7) . . . . ?
Ni1P N1P C20P C4P -177.8(4) . . . . ?
C3P C4P C20P C5P -178.0(6) . . . . ?
C23P C4P C20P C5P -0.9(11) . . . . ?
C3P C4P C20P N1P -0.2(8) . . . . ?
C23P C4P C20P N1P 176.9(6) . . . . ?
C4P C3P C21P C22P -94.2(10) . . . . ?
C2P C3P C21P C22P 82.7(10) . . . . ?
C3P C4P C23P C24P 98.9(9) . . . . ?
C20P C4P C23P C24P -77.5(9) . . . . ?
C8P C7P C25P C26P -100.4(9) . . . . ?
C6P C7P C25P C26P 78.6(8) . . . . ?
C7P C8P C27P C28P 103.0(8) . . . . ?
C9P C8P C27P C28P -73.0(9) . . . . ?
C13P C12P C29P C30P -97.1(8) . . . . ?
C11P C12P C29P C30P 79.2(9) . . . . ?
C12P C13P C31P C32P 93.0(9) . . . . ?
C14P C13P C31P C32P -81.2(8) . . . . ?
C18P C17P C33P C34P -91.5(9) . . . . ?
C16P C17P C33P C34P 87.7(9) . . . . ?
C17P C18P C35P C36P 92.4(9) . . . . ?
C19P C18P C35P C36P -86.6(9) . . . . ?
C6S C1S C2S C3S 1.0(14) . . . . ?
C1S C2S C3S C4S -0.9(15) . . . . ?
C2S C3S C4S C5S -0.6(15) . . . . ?
C3S C4S C5S C6S 1.8(15) . . . . ?
C2S C1S C6S C5S 0.3(13) . . . . ?
C4S C5S C6S C1S -1.7(14) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_lu3n@c80-160k
_database_code_depnum_ccdc_archive 'CCDC 1947141'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_lu3n@c80-160k       
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_lu3n@c80-160k       
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_lu3n@c80-160k       
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_vrf_PLAT973_lu3n@c80-160k       
;
PROBLEM: Calculated positive residual density
RESPONSE: This is caused by the diorder of the encapsulated Lu ions
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Lu3N@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Lu3N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Lu3 N5 Ni'
_chemical_formula_weight         2247.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.750(3)
_cell_length_b                   15.440(3)
_cell_length_c                   17.770(4)
_cell_angle_alpha                81.20(3)
_cell_angle_beta                 74.32(3)
_cell_angle_gamma                86.38(3)
_cell_volume                     3849.5(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    47953
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47953
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         33.126
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             13109
_reflns_number_gt                8161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0075(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13109
_refine_ls_number_parameters     1327
_refine_ls_number_restraints     897
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1212
_refine_ls_wR_factor_ref         0.4062
_refine_ls_wR_factor_gt          0.3220
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_restrained_S_all      1.556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Lu1A Lu 0.4454(2) 0.85418(17) 0.82880(17) 0.0531(7) Uani 0.5127(18) 1 d . U P A
1
Lu2A Lu 0.56608(18) 0.77035(13) 0.65172(10) 0.0609(6) Uani 0.5127(18) 1 d . U P
A 1
Lu3A Lu 0.67221(12) 0.75339(14) 0.80548(10) 0.0581(6) Uani 0.5127(18) 1 d . U P
A 1
N1 N 0.5553(6) 0.7926(5) 0.7612(5) 0.0208(18) Uani 1 1 d . U . A 1
Lu1B Lu 0.4461(5) 0.8796(5) 0.7820(6) 0.132(2) Uani 0.2610(17) 1 d . U P B 2
Lu2B Lu 0.6125(4) 0.7971(4) 0.6442(2) 0.0856(14) Uani 0.2610(17) 1 d . U P B 2
Lu3B Lu 0.6216(3) 0.7117(2) 0.8338(2) 0.0670(11) Uani 0.2610(17) 1 d . U P B 2
Lu2C Lu 0.6020(10) 0.7170(8) 0.6762(5) 0.084(2) Uani 0.117(3) 1 d . U P C 3
Lu3C Lu 0.6182(10) 0.7789(8) 0.8532(7) 0.068(2) Uani 0.078(2) 1 d . U P C 3
Lu1C Lu 0.5065(13) 0.9069(10) 0.7868(11) 0.092(3) Uani 0.075(2) 1 d . U P C 3
Lu3D Lu 0.5869(10) 0.6740(7) 0.8161(7) 0.076(3) Uani 0.085(2) 1 d . U P D 4
Lu2D Lu 0.6534(13) 0.8347(11) 0.6651(9) 0.094(3) Uani 0.075(2) 1 d . U P D 4
Lu1D Lu 0.4357(10) 0.8274(9) 0.8268(9) 0.093(3) Uani 0.151(2) 1 d . U P D 4
Lu2E Lu 0.5548(10) 0.7148(10) 0.6795(7) 0.010(4) Uiso 0.034(2) 1 d . . P E 5
Lu3E Lu 0.6642(13) 0.8254(14) 0.8012(14) 0.092(4) Uani 0.063(2) 1 d . U P E 5
C1A C 0.7839(15) 0.6560(13) 0.6545(13) 0.072(3) Uani 1 1 d . U . A 1
C2A C 0.8036(14) 0.7367(14) 0.6060(13) 0.071(3) Uani 1 1 d . U . A 1
C3A C 0.8378(12) 0.7991(13) 0.6472(12) 0.066(3) Uani 1 1 d . U . A 1
C4A C 0.8433(13) 0.7480(14) 0.7235(13) 0.071(3) Uani 1 1 d . U . A 1
C5A C 0.8109(15) 0.6607(14) 0.7245(14) 0.080(4) Uani 1 1 d . U . A 1
C6A C 0.7679(16) 0.6126(13) 0.8001(15) 0.081(4) Uani 1 1 d . U . A 1
C7A C 0.7589(15) 0.6517(13) 0.8694(13) 0.073(3) Uani 1 1 d . U . A 1
C8A C 0.7842(13) 0.7408(13) 0.8684(12) 0.065(3) Uani 1 1 d . U . A 1
C9A C 0.8267(12) 0.7917(14) 0.7937(12) 0.068(3) Uani 1 1 d . U . A 1
C10A C 0.8028(14) 0.8815(14) 0.7805(13) 0.074(3) Uani 1 1 d . U . A 1
C11A C 0.7378(13) 0.9255(12) 0.8414(11) 0.067(3) Uani 1 1 d . U . A 1
C12A C 0.6885(15) 0.8751(13) 0.9118(12) 0.070(3) Uani 1 1 d . U . A 1
C13A C 0.7122(14) 0.7837(13) 0.9293(12) 0.069(3) Uani 1 1 d . U . A 1
C14A C 0.6415(15) 0.7193(13) 0.9671(11) 0.067(3) Uani 1 1 d . U . A 1
C15A C 0.5446(15) 0.7483(12) 0.9977(11) 0.067(3) Uani 1 1 d . U . A 1
C16A C 0.5235(15) 0.8392(12) 0.9869(10) 0.065(3) Uani 1 1 d . U . A 1
C17A C 0.5924(16) 0.9003(12) 0.9494(11) 0.070(3) Uani 1 1 d . U . A 1
C18A C 0.5567(15) 0.9747(11) 0.9060(11) 0.070(3) Uani 1 1 d . U . A 1
C19A C 0.4543(16) 0.9620(12) 0.9263(12) 0.073(3) Uani 1 1 d . U . A 1
C20A C 0.4347(15) 0.8736(12) 0.9764(10) 0.067(3) Uani 1 1 d . U . A 1
C21A C 0.3640(14) 0.8157(13) 0.9739(11) 0.072(3) Uani 1 1 d . U . A 1
C22A C 0.3032(13) 0.8509(14) 0.9232(13) 0.073(3) Uani 1 1 d . U . A 1
C23A C 0.3248(14) 0.9388(13) 0.8757(13) 0.071(3) Uani 1 1 d . U . A 1
C24A C 0.3983(16) 0.9908(12) 0.8710(13) 0.074(3) Uani 1 1 d . U . A 1
C25A C 0.4534(16) 1.0397(11) 0.8033(13) 0.073(3) Uani 1 1 d . U . A 1
C26A C 0.4235(16) 1.0327(11) 0.7292(13) 0.072(3) Uani 1 1 d . U . A 1
C27A C 0.3521(15) 0.9733(13) 0.7259(13) 0.072(3) Uani 1 1 d . U . A 1
C28A C 0.2997(14) 0.9261(15) 0.7995(15) 0.079(4) Uani 1 1 d . U . A 1
C29A C 0.2735(13) 0.8428(15) 0.8036(15) 0.080(3) Uani 1 1 d . U . A 1
C30A C 0.2972(12) 0.7958(14) 0.7319(14) 0.074(3) Uani 1 1 d . U . A 1
C31A C 0.3411(13) 0.8469(14) 0.6602(13) 0.071(3) Uani 1 1 d . U . A 1
C32A C 0.3659(14) 0.9303(13) 0.6628(13) 0.069(3) Uani 1 1 d . U . A 1
C33A C 0.4567(14) 0.9461(12) 0.5952(10) 0.066(3) Uani 1 1 d . U . A 1
C34A C 0.4796(15) 0.8631(13) 0.5603(11) 0.067(3) Uani 1 1 d . U . A 1
C35A C 0.4099(14) 0.8026(13) 0.5984(11) 0.069(3) Uani 1 1 d . U . A 1
C36A C 0.4277(15) 0.7146(13) 0.6085(12) 0.074(3) Uani 1 1 d . U . A 1
C37A C 0.5236(15) 0.6829(12) 0.5712(11) 0.071(3) Uani 1 1 d . U . A 1
C38A C 0.5997(16) 0.7437(12) 0.5293(11) 0.069(3) Uani 1 1 d . U . A 1
C39A C 0.5768(15) 0.8383(12) 0.5205(10) 0.064(3) Uani 1 1 d . U . A 1
C40A C 0.6417(14) 0.8967(11) 0.5262(10) 0.062(3) Uani 1 1 d . U . A 1
C41A C 0.7340(13) 0.8642(12) 0.5428(10) 0.063(3) Uani 1 1 d . U . A 1
C42A C 0.7559(14) 0.7713(13) 0.5497(12) 0.072(3) Uani 1 1 d . U . A 1
C43A C 0.6824(15) 0.7109(12) 0.5440(12) 0.068(3) Uani 1 1 d . U . A 1
C44A C 0.6610(16) 0.6293(12) 0.5978(13) 0.073(3) Uani 1 1 d . U . A 1
C45A C 0.7171(17) 0.6012(13) 0.6513(14) 0.079(4) Uani 1 1 d . U . A 1
C46A C 0.6653(17) 0.5494(11) 0.7239(14) 0.079(4) Uani 1 1 d . U . A 1
C47A C 0.5712(17) 0.5320(10) 0.7443(13) 0.076(3) Uani 1 1 d . U . A 1
C48A C 0.5136(17) 0.5662(11) 0.6918(14) 0.076(3) Uani 1 1 d . U . A 1
C49A C 0.5611(16) 0.6118(12) 0.6156(12) 0.074(3) Uani 1 1 d . U . A 1
C50A C 0.3791(14) 0.6630(13) 0.6827(13) 0.076(3) Uani 1 1 d . U . A 1
C51A C 0.4201(16) 0.5904(12) 0.7260(13) 0.077(3) Uani 1 1 d . U . A 1
C52A C 0.3847(15) 0.5849(12) 0.8051(13) 0.078(3) Uani 1 1 d . U . A 1
C53A C 0.3190(15) 0.6520(14) 0.8188(14) 0.082(3) Uani 1 1 d . U . A 1
C54A C 0.3086(14) 0.7062(14) 0.7441(14) 0.079(3) Uani 1 1 d . U . A 1
C55A C 0.2768(14) 0.7879(15) 0.8801(14) 0.080(4) Uani 1 1 d . U . A 1
C56A C 0.2983(15) 0.7009(14) 0.8827(14) 0.083(4) Uani 1 1 d . U . A 1
C57A C 0.3564(15) 0.6633(13) 0.9378(12) 0.078(3) Uani 1 1 d . U . A 1
C58A C 0.3826(14) 0.7233(12) 0.9849(10) 0.068(3) Uani 1 1 d . U . A 1
C59A C 0.4731(15) 0.6898(12) 0.9971(11) 0.068(3) Uani 1 1 d . U . A 1
C60A C 0.5011(15) 0.6103(11) 0.9611(11) 0.069(3) Uani 1 1 d . U . A 1
C61A C 0.4238(16) 0.5947(12) 0.9245(12) 0.077(3) Uani 1 1 d . U . A 1
C62A C 0.4414(17) 0.5588(11) 0.8578(13) 0.079(3) Uani 1 1 d . U . A 1
C63A C 0.5310(18) 0.5278(10) 0.8293(14) 0.079(3) Uani 1 1 d . U . A 1
C64A C 0.6099(18) 0.5435(11) 0.8583(14) 0.080(4) Uani 1 1 d . U . A 1
C65A C 0.5979(17) 0.5857(11) 0.9265(13) 0.075(3) Uani 1 1 d . U . A 1
C66A C 0.6667(16) 0.6376(13) 0.9322(13) 0.071(3) Uani 1 1 d . U . A 1
C67A C 0.6920(18) 0.5572(12) 0.8000(15) 0.081(4) Uani 1 1 d . U . A 1
C68A C 0.6948(15) 0.9962(11) 0.8032(13) 0.071(3) Uani 1 1 d . U . A 1
C69A C 0.7302(14) 1.0002(11) 0.7176(11) 0.066(3) Uani 1 1 d . U . A 1
C70A C 0.7969(14) 0.9319(13) 0.7101(12) 0.071(3) Uani 1 1 d . U . A 1
C71A C 0.8183(13) 0.8871(13) 0.6386(12) 0.070(3) Uani 1 1 d . U . A 1
C72A C 0.7611(14) 0.9224(13) 0.5825(11) 0.070(3) Uani 1 1 d . U . A 1
C73A C 0.6911(14) 0.9931(12) 0.5992(11) 0.070(3) Uani 1 1 d . U . A 1
C74A C 0.6771(15) 1.0273(11) 0.6684(12) 0.068(3) Uani 1 1 d . U . A 1
C75A C 0.5846(16) 1.0569(10) 0.6974(13) 0.070(3) Uani 1 1 d . U . A 1
C76A C 0.5083(16) 1.0421(11) 0.6681(13) 0.072(3) Uani 1 1 d . U . A 1
C77A C 0.5240(15) 0.9995(11) 0.5992(10) 0.065(3) Uani 1 1 d . U . A 1
C78A C 0.6194(14) 0.9750(11) 0.5659(10) 0.064(3) Uani 1 1 d . U . A 1
C79A C 0.5449(16) 1.0543(10) 0.7824(13) 0.069(3) Uani 1 1 d . U . A 1
C80A C 0.6051(16) 1.0208(11) 0.8315(12) 0.070(3) Uani 1 1 d . U . A 1
Ni1P Ni 0.92624(9) 0.54127(8) 0.58046(8) 0.0215(4) Uani 1 1 d . . . F 1
N1P N 0.8451(6) 0.4383(5) 0.6121(5) 0.0202(18) Uani 1 1 d . . . F 1
N2P N 0.8857(6) 0.5688(5) 0.4829(6) 0.024(2) Uani 1 1 d . . . F 1
N3P N 1.0040(6) 0.6464(5) 0.5504(5) 0.0209(19) Uani 1 1 d . . . F 1
N4P N 0.9622(7) 0.5167(6) 0.6790(6) 0.030(2) Uani 1 1 d . . . F 1
C1P C 0.8303(8) 0.3812(7) 0.6816(7) 0.028(2) Uani 1 1 d . . . F 1
C2P C 0.7659(9) 0.3132(7) 0.6835(9) 0.034(3) Uani 1 1 d . . . F 1
C3P C 0.7400(8) 0.3308(7) 0.6138(8) 0.032(3) Uani 1 1 d . . . F 1
C4P C 0.7888(8) 0.4088(7) 0.5719(7) 0.028(3) Uani 1 1 d . . . F 1
C5P C 0.7798(7) 0.4476(6) 0.5002(7) 0.022(2) Uani 1 1 d . . . F 1
H5P H 0.741232 0.419200 0.476941 0.027 Uiso 1 1 calc R U . F 1
C6P C 0.8219(8) 0.5257(7) 0.4569(6) 0.022(2) Uani 1 1 d . . . F 1
C7P C 0.8095(8) 0.5657(7) 0.3848(7) 0.027(2) Uani 1 1 d . . . F 1
C8P C 0.8603(9) 0.6406(7) 0.3644(7) 0.027(2) Uani 1 1 d . . . F 1
C9P C 0.9081(9) 0.6398(6) 0.4255(8) 0.031(3) Uani 1 1 d . . . F 1
C10P C 0.9711(9) 0.7033(7) 0.4242(7) 0.033(3) Uani 1 1 d . . . F 1
H10P H 0.985705 0.747311 0.379369 0.039 Uiso 1 1 calc R U . F 1
C11P C 1.0131(8) 0.7067(6) 0.4826(7) 0.026(2) Uani 1 1 d . . . F 1
C12P C 1.0736(9) 0.7779(7) 0.4820(7) 0.029(3) Uani 1 1 d . . . F 1
C13P C 1.0988(8) 0.7601(7) 0.5525(7) 0.027(2) Uani 1 1 d . . . F 1
C14P C 1.0573(8) 0.6773(7) 0.5930(6) 0.024(2) Uani 1 1 d . . . F 1
C15P C 1.0658(8) 0.6386(7) 0.6629(6) 0.024(2) Uani 1 1 d . . . F 1
H15P H 1.106261 0.666070 0.685095 0.029 Uiso 1 1 calc R U . F 1
C16P C 1.0229(8) 0.5628(7) 0.7077(6) 0.027(3) Uani 1 1 d . . . F 1
C17P C 1.0285(9) 0.5277(8) 0.7837(7) 0.033(3) Uani 1 1 d . . . F 1
C18P C 0.9711(9) 0.4558(8) 0.8071(7) 0.036(3) Uani 1 1 d . . . F 1
C19P C 0.9340(9) 0.4501(8) 0.7410(8) 0.034(3) Uani 1 1 d . . . F 1
C20P C 0.8696(9) 0.3873(8) 0.7423(9) 0.038(3) Uani 1 1 d . . . F 1
H20P H 0.851574 0.345599 0.788593 0.045 Uiso 1 1 calc R U . F 1
C21P C 0.7296(10) 0.2431(8) 0.7522(9) 0.043(3) Uani 1 1 d . . . F 1
H21A H 0.712681 0.191685 0.731999 0.052 Uiso 1 1 calc R U . F 1
H21B H 0.780687 0.224213 0.777921 0.052 Uiso 1 1 calc R U . F 1
C22P C 0.6460(13) 0.2716(11) 0.8123(10) 0.063(5) Uani 1 1 d . . . F 1
H22A H 0.626090 0.223010 0.855156 0.094 Uiso 1 1 calc R U . F 1
H22B H 0.662517 0.321488 0.833639 0.094 Uiso 1 1 calc R U . F 1
H22C H 0.594441 0.288927 0.787670 0.094 Uiso 1 1 calc R U . F 1
C23P C 0.6744(8) 0.2816(8) 0.5874(8) 0.036(3) Uani 1 1 d . . . F 1
H23A H 0.675679 0.219473 0.611605 0.043 Uiso 1 1 calc R U . F 1
H23B H 0.696722 0.283391 0.529424 0.043 Uiso 1 1 calc R U . F 1
C24P C 0.5733(11) 0.3166(12) 0.6084(12) 0.061(5) Uani 1 1 d . . . F 1
H24A H 0.533774 0.281106 0.589258 0.092 Uiso 1 1 calc R U . F 1
H24B H 0.549980 0.313651 0.665826 0.092 Uiso 1 1 calc R U . F 1
H24C H 0.571046 0.377637 0.583558 0.092 Uiso 1 1 calc R U . F 1
C25P C 0.7391(9) 0.5377(8) 0.3460(8) 0.036(3) Uani 1 1 d . . . F 1
H25A H 0.740885 0.472932 0.350573 0.043 Uiso 1 1 calc R U . F 1
H25B H 0.757582 0.561344 0.289078 0.043 Uiso 1 1 calc R U . F 1
C26P C 0.6394(11) 0.5685(10) 0.3819(12) 0.058(5) Uani 1 1 d . . . F 1
H26A H 0.596872 0.548540 0.354586 0.086 Uiso 1 1 calc R U . F 1
H26B H 0.620105 0.544219 0.438011 0.086 Uiso 1 1 calc R U . F 1
H26C H 0.636809 0.632670 0.376489 0.086 Uiso 1 1 calc R U . F 1
C27P C 0.8677(10) 0.7109(7) 0.2942(8) 0.036(3) Uani 1 1 d . . . F 1
H27A H 0.848080 0.687104 0.252479 0.043 Uiso 1 1 calc R U . F 1
H27B H 0.934092 0.728676 0.272525 0.043 Uiso 1 1 calc R U . F 1
C28P C 0.8062(13) 0.7908(9) 0.3166(9) 0.053(4) Uani 1 1 d . . . F 1
H28A H 0.812457 0.835161 0.269858 0.080 Uiso 1 1 calc R U . F 1
H28B H 0.740295 0.773503 0.337161 0.080 Uiso 1 1 calc R U . F 1
H28C H 0.826233 0.815039 0.357189 0.080 Uiso 1 1 calc R U . F 1
C29P C 1.0939(10) 0.8557(8) 0.4187(8) 0.038(3) Uani 1 1 d . . . F 1
H29A H 1.111520 0.835062 0.366505 0.045 Uiso 1 1 calc R U . F 1
H29B H 1.148274 0.886671 0.423644 0.045 Uiso 1 1 calc R U . F 1
C30P C 1.0116(10) 0.9186(8) 0.4228(9) 0.041(3) Uani 1 1 d . . . F 1
H30A H 1.028599 0.968056 0.380288 0.062 Uiso 1 1 calc R U . F 1
H30B H 0.957899 0.888722 0.416763 0.062 Uiso 1 1 calc R U . F 1
H30C H 0.994664 0.940347 0.473921 0.062 Uiso 1 1 calc R U . F 1
C31P C 1.1618(8) 0.8110(7) 0.5813(8) 0.031(3) Uani 1 1 d . . . F 1
H31A H 1.199780 0.851137 0.536694 0.037 Uiso 1 1 calc R U . F 1
H31B H 1.205430 0.770500 0.603992 0.037 Uiso 1 1 calc R U . F 1
C32P C 1.1014(11) 0.8651(9) 0.6457(12) 0.058(5) Uani 1 1 d . . . F 1
H32A H 1.143178 0.898539 0.664440 0.087 Uiso 1 1 calc R U . F 1
H32B H 1.058844 0.905616 0.622836 0.087 Uiso 1 1 calc R U . F 1
H32C H 1.064482 0.825157 0.689986 0.087 Uiso 1 1 calc R U . F 1
C33P C 1.0863(9) 0.5645(9) 0.8296(8) 0.040(3) Uani 1 1 d . . . F 1
H33A H 1.148470 0.581836 0.793774 0.048 Uiso 1 1 calc R U . F 1
H33B H 1.097058 0.518479 0.871819 0.048 Uiso 1 1 calc R U . F 1
C34P C 1.0365(11) 0.6445(11) 0.8665(9) 0.055(4) Uani 1 1 d . . . F 1
H34A H 1.075508 0.666770 0.895770 0.082 Uiso 1 1 calc R U . F 1
H34B H 1.026772 0.690513 0.824716 0.082 Uiso 1 1 calc R U . F 1
H34C H 0.975404 0.627210 0.902694 0.082 Uiso 1 1 calc R U . F 1
C35P C 0.9481(11) 0.3974(11) 0.8857(10) 0.057(5) Uani 1 1 d . . . F 1
H35A H 0.942378 0.336309 0.877089 0.068 Uiso 1 1 calc R U . F 1
H35B H 1.000365 0.398449 0.910680 0.068 Uiso 1 1 calc R U . F 1
C36P C 0.8591(12) 0.4254(16) 0.9397(10) 0.077(6) Uani 1 1 d . . . F 1
H36A H 0.846626 0.386018 0.989947 0.115 Uiso 1 1 calc R U . F 1
H36B H 0.864953 0.485451 0.949181 0.115 Uiso 1 1 calc R U . F 1
H36C H 0.806991 0.423337 0.915604 0.115 Uiso 1 1 calc R U . F 1
C1S C 0.7295(13) 0.6210(11) 1.1156(11) 0.058(4) Uani 1 1 d . . . G 1
H1S H 0.726182 0.560750 1.111314 0.069 Uiso 1 1 calc R U . G 1
C2S C 0.6554(15) 0.6621(13) 1.1625(14) 0.077(6) Uani 1 1 d . . . G 1
H2S H 0.600676 0.629676 1.189918 0.092 Uiso 1 1 calc R U . G 1
C3S C 0.6577(14) 0.7464(12) 1.1711(12) 0.067(5) Uani 1 1 d . . . G 1
H3S H 0.606730 0.773801 1.205115 0.080 Uiso 1 1 calc R U . G 1
C4S C 0.7393(16) 0.7931(11) 1.1271(15) 0.074(6) Uani 1 1 d . . . G 1
H4S H 0.742040 0.853842 1.129840 0.089 Uiso 1 1 calc R U . G 1
C5S C 0.8140(18) 0.7524(14) 1.0809(14) 0.084(7) Uani 1 1 d . . . G 1
H5S H 0.869286 0.783823 1.053448 0.101 Uiso 1 1 calc R U . G 1
C6S C 0.8085(12) 0.6672(11) 1.0748(10) 0.055(4) Uani 1 1 d . . . G 1
H6S H 0.859695 0.638835 1.041907 0.067 Uiso 1 1 calc R U . G 1
C7S C 1.0180(14) 0.9522(14) 0.8520(16) 0.164(8) Uani 1 1 d G U . H 1
H7S H 1.064479 0.908032 0.837198 0.197 Uiso 1 1 calc R U . H 1
C8S C 1.0103(15) 1.0257(17) 0.7979(12) 0.160(8) Uani 1 1 d G U . H 1
H8S H 1.051582 1.031776 0.746219 0.192 Uiso 1 1 calc R U . H 1
C9S C 0.9423(17) 1.0903(14) 0.8196(15) 0.159(8) Uani 1 1 d G U . H 1
H9S H 0.937079 1.140546 0.782656 0.191 Uiso 1 1 calc R U . H 1
C10S C 0.8820(15) 1.0814(14) 0.8953(16) 0.158(8) Uani 1 1 d G U . H 1
H10S H 0.835470 1.125573 0.910072 0.190 Uiso 1 1 calc R U . H 1
C11S C 0.8896(16) 1.0079(17) 0.9493(12) 0.165(8) Uani 1 1 d G U . H 1
H11S H 0.848365 1.001829 1.001053 0.199 Uiso 1 1 calc R U . H 1
C12S C 0.9576(18) 0.9433(14) 0.9277(15) 0.171(8) Uani 1 1 d G U . H 1
H12S H 0.962868 0.893058 0.964617 0.205 Uiso 1 1 calc R U . H 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
Lu1A N1 2.019(10) . ?
Lu1A C23A 2.193(18) . ?
Lu1A C22A 2.303(18) . ?
Lu1A C24A 2.348(16) . ?
Lu1A C28A 2.50(2) . ?
Lu1A C21A 2.527(19) . ?
Lu1A C19A 2.612(16) . ?
Lu1A C55A 2.622(18) . ?
Lu1A C20A 2.646(16) . ?
Lu1A C29A 2.71(2) . ?
Lu1A C25A 2.836(17) . ?
Lu1A C27A 2.94(2) . ?
Lu2A N1 1.990(9) . ?
Lu2A C38A 2.194(18) . ?
Lu2A C37A 2.334(13) . ?
Lu2A C39A 2.374(16) . ?
Lu2A C43A 2.452(19) . ?
Lu2A C34A 2.548(17) . ?
Lu2A C36A 2.602(14) . ?
Lu2A C49A 2.634(15) . ?
Lu2A C44A 2.674(18) . ?
Lu2A C35A 2.710(16) . ?
Lu2A C40A 2.761(16) . ?
Lu2A C42A 2.895(19) . ?
Lu3A N1 2.101(8) . ?
Lu3A C8A 2.216(13) . ?
Lu3A C7A 2.319(19) . ?
Lu3A C9A 2.336(15) . ?
Lu3A C6A 2.52(2) . ?
Lu3A C13A 2.542(17) . ?
Lu3A C4A 2.55(2) . ?
Lu3A C66A 2.639(19) . ?
Lu3A C5A 2.64(2) . ?
Lu3A C10A 2.751(16) . ?
Lu3A C14A 2.756(19) . ?
Lu3A C12A 2.924(15) . ?
Lu1B Lu2B 3.310(8) . ?
Lu1B Lu3B 3.739(8) . ?
Lu2B Lu3B 3.459(6) . ?
Lu2C Lu3C 3.495(11) . ?
Lu2C Lu1C 3.766(17) . ?
Lu3C Lu1C 2.82(2) . ?
Lu3D Lu1D 3.139(17) . ?
Lu3D Lu2D 3.341(19) . ?
Lu2D Lu1D 3.68(2) . ?
Lu2E Lu3E 3.68(2) . ?
C1A C45A 1.36(3) . ?
C1A C2A 1.40(3) . ?
C1A C5A 1.42(3) . ?
C2A C42A 1.40(3) . ?
C2A C3A 1.48(3) . ?
C3A C71A 1.37(3) . ?
C3A C4A 1.48(3) . ?
C4A C5A 1.45(3) . ?
C4A C9A 1.46(3) . ?
C5A C6A 1.43(3) . ?
C6A C7A 1.42(3) . ?
C6A C67A 1.45(3) . ?
C7A C8A 1.44(3) . ?
C7A C66A 1.51(3) . ?
C8A C9A 1.44(3) . ?
C8A C13A 1.50(3) . ?
C9A C10A 1.41(3) . ?
C10A C70A 1.39(3) . ?
C10A C11A 1.46(3) . ?
C11A C68A 1.40(3) . ?
C11A C12A 1.41(3) . ?
C12A C13A 1.44(3) . ?
C12A C17A 1.45(3) . ?
C13A C14A 1.44(3) . ?
C14A C15A 1.45(3) . ?
C14A C66A 1.47(3) . ?
C15A C16A 1.41(3) . ?
C15A C59A 1.43(2) . ?
C16A C17A 1.39(3) . ?
C16A C20A 1.43(3) . ?
C17A C18A 1.44(3) . ?
C18A C80A 1.43(3) . ?
C18A C19A 1.47(3) . ?
C19A C24A 1.45(3) . ?
C19A C20A 1.51(3) . ?
C20A C21A 1.43(3) . ?
C21A C58A 1.43(3) . ?
C21A C22A 1.46(3) . ?
C22A C55A 1.46(3) . ?
C22A C23A 1.49(3) . ?
C23A C24A 1.37(3) . ?
C23A C28A 1.54(3) . ?
C24A C25A 1.40(3) . ?
C25A C79A 1.32(3) . ?
C25A C26A 1.52(3) . ?
C26A C76A 1.42(3) . ?
C26A C27A 1.46(3) . ?
C27A C32A 1.35(3) . ?
C27A C28A 1.44(3) . ?
C28A C29A 1.35(3) . ?
C29A C55A 1.50(3) . ?
C29A C30A 1.51(3) . ?
C30A C54A 1.37(3) . ?
C30A C31A 1.41(3) . ?
C31A C32A 1.37(3) . ?
C31A C35A 1.50(3) . ?
C32A C33A 1.54(3) . ?
C33A C77A 1.35(2) . ?
C33A C34A 1.49(3) . ?
C34A C35A 1.39(3) . ?
C34A C39A 1.47(3) . ?
C35A C36A 1.36(3) . ?
C36A C50A 1.46(3) . ?
C36A C37A 1.48(3) . ?
C37A C49A 1.42(3) . ?
C37A C38A 1.47(3) . ?
C38A C43A 1.37(3) . ?
C38A C39A 1.47(3) . ?
C39A C40A 1.39(2) . ?
C40A C78A 1.47(3) . ?
C40A C41A 1.51(3) . ?
C41A C72A 1.36(3) . ?
C41A C42A 1.44(3) . ?
C42A C43A 1.51(3) . ?
C43A C44A 1.46(3) . ?
C44A C45A 1.42(3) . ?
C44A C49A 1.46(3) . ?
C45A C46A 1.45(3) . ?
C46A C47A 1.37(3) . ?
C46A C67A 1.53(3) . ?
C47A C48A 1.45(3) . ?
C47A C63A 1.46(3) . ?
C48A C51A 1.40(3) . ?
C48A C49A 1.44(3) . ?
C50A C51A 1.46(3) . ?
C50A C54A 1.50(3) . ?
C51A C52A 1.35(3) . ?
C52A C53A 1.38(3) . ?
C52A C62A 1.42(3) . ?
C53A C56A 1.41(3) . ?
C53A C54A 1.50(3) . ?
C55A C56A 1.36(3) . ?
C56A C57A 1.50(3) . ?
C57A C61A 1.41(3) . ?
C57A C58A 1.47(3) . ?
C58A C59A 1.46(3) . ?
C59A C60A 1.46(3) . ?
C60A C65A 1.45(3) . ?
C60A C61A 1.51(3) . ?
C61A C62A 1.34(3) . ?
C62A C63A 1.37(3) . ?
C63A C64A 1.44(3) . ?
C64A C67A 1.37(3) . ?
C64A C65A 1.43(3) . ?
C65A C66A 1.36(3) . ?
C68A C80A 1.33(3) . ?
C68A C69A 1.46(3) . ?
C69A C74A 1.33(3) . ?
C69A C70A 1.39(3) . ?
C70A C71A 1.49(3) . ?
C71A C72A 1.49(3) . ?
C72A C73A 1.46(3) . ?
C73A C74A 1.37(3) . ?
C73A C78A 1.40(3) . ?
C74A C75A 1.40(3) . ?
C75A C76A 1.41(3) . ?
C75A C79A 1.46(3) . ?
C76A C77A 1.43(3) . ?
C77A C78A 1.42(3) . ?
C79A C80A 1.43(3) . ?
Ni1P N4P 1.941(10) . ?
Ni1P N2P 1.961(10) . ?
Ni1P N3P 1.968(8) . ?
Ni1P N1P 1.969(8) . ?
N1P C4P 1.370(13) . ?
N1P C1P 1.377(14) . ?
N2P C9P 1.368(15) . ?
N2P C6P 1.397(12) . ?
N3P C14P 1.379(12) . ?
N3P C11P 1.387(15) . ?
N4P C19P 1.379(15) . ?
N4P C16P 1.416(13) . ?
C1P C20P 1.373(18) . ?
C1P C2P 1.450(14) . ?
C2P C3P 1.38(2) . ?
C2P C21P 1.504(18) . ?
C3P C4P 1.438(15) . ?
C3P C23P 1.477(14) . ?
C4P C5P 1.358(17) . ?
C5P C6P 1.408(14) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.389(16) . ?
C7P C8P 1.365(15) . ?
C7P C25P 1.509(14) . ?
C8P C9P 1.443(16) . ?
C8P C27P 1.509(16) . ?
C9P C10P 1.386(14) . ?
C10P C11P 1.353(17) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.456(12) . ?
C12P C13P 1.385(17) . ?
C12P C29P 1.498(15) . ?
C13P C14P 1.452(14) . ?
C13P C31P 1.488(14) . ?
C14P C15P 1.327(16) . ?
C15P C16P 1.393(14) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.398(16) . ?
C17P C18P 1.382(16) . ?
C17P C33P 1.514(15) . ?
C18P C19P 1.440(16) . ?
C18P C35P 1.510(17) . ?
C19P C20P 1.393(15) . ?
C20P H20P 0.9500 . ?
C21P C22P 1.49(2) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.52(2) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.51(2) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.52(2) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.50(2) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.564(19) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.54(2) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.49(3) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C2S 1.37(3) . ?
C1S C6S 1.37(2) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.34(3) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.42(3) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.37(3) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.34(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 Lu1A C23A 166.6(7) . . ?
N1 Lu1A C22A 151.0(6) . . ?
C23A Lu1A C22A 38.6(8) . . ?
N1 Lu1A C24A 141.7(6) . . ?
C23A Lu1A C24A 34.8(7) . . ?
C22A Lu1A C24A 66.8(8) . . ?
N1 Lu1A C28A 131.3(6) . . ?
C23A Lu1A C28A 37.6(8) . . ?
C22A Lu1A C28A 58.0(8) . . ?
C24A Lu1A C28A 62.2(8) . . ?
N1 Lu1A C21A 129.0(6) . . ?
C23A Lu1A C21A 64.3(8) . . ?
C22A Lu1A C21A 34.8(7) . . ?
C24A Lu1A C21A 76.2(7) . . ?
C28A Lu1A C21A 92.4(8) . . ?
N1 Lu1A C19A 126.4(6) . . ?
C23A Lu1A C19A 58.8(8) . . ?
C22A Lu1A C19A 72.4(7) . . ?
C24A Lu1A C19A 33.5(7) . . ?
C28A Lu1A C19A 93.6(8) . . ?
C21A Lu1A C19A 60.8(7) . . ?
N1 Lu1A C55A 122.5(6) . . ?
C23A Lu1A C55A 60.7(7) . . ?
C22A Lu1A C55A 33.6(7) . . ?
C24A Lu1A C55A 94.9(8) . . ?
C28A Lu1A C55A 55.1(7) . . ?
C21A Lu1A C55A 57.1(7) . . ?
C19A Lu1A C55A 106.0(7) . . ?
N1 Lu1A C20A 122.7(6) . . ?
C23A Lu1A C20A 69.0(8) . . ?
C22A Lu1A C20A 58.6(7) . . ?
C24A Lu1A C20A 60.8(7) . . ?
C28A Lu1A C20A 106.0(8) . . ?
C21A Lu1A C20A 32.0(6) . . ?
C19A Lu1A C20A 33.3(6) . . ?
C55A Lu1A C20A 87.8(7) . . ?
N1 Lu1A C29A 117.7(6) . . ?
C23A Lu1A C29A 56.8(8) . . ?
C22A Lu1A C29A 54.0(8) . . ?
C24A Lu1A C29A 88.8(8) . . ?
C28A Lu1A C29A 29.7(7) . . ?
C21A Lu1A C29A 86.2(7) . . ?
C19A Lu1A C29A 115.3(7) . . ?
C55A Lu1A C29A 32.6(7) . . ?
C20A Lu1A C29A 112.5(7) . . ?
N1 Lu1A C25A 114.8(5) . . ?
C23A Lu1A C25A 57.3(7) . . ?
C22A Lu1A C25A 94.2(7) . . ?
C24A Lu1A C25A 29.4(7) . . ?
C28A Lu1A C25A 67.4(7) . . ?
C21A Lu1A C25A 104.8(6) . . ?
C19A Lu1A C25A 50.4(7) . . ?
C55A Lu1A C25A 116.3(7) . . ?
C20A Lu1A C25A 83.4(6) . . ?
C29A Lu1A C25A 97.1(7) . . ?
N1 Lu1A C27A 109.1(5) . . ?
C23A Lu1A C27A 57.6(7) . . ?
C22A Lu1A C27A 86.7(7) . . ?
C24A Lu1A C27A 65.3(7) . . ?
C28A Lu1A C27A 29.3(7) . . ?
C21A Lu1A C27A 120.0(7) . . ?
C19A Lu1A C27A 98.3(7) . . ?
C55A Lu1A C27A 81.7(7) . . ?
C20A Lu1A C27A 123.7(6) . . ?
C29A Lu1A C27A 50.6(6) . . ?
C25A Lu1A C27A 54.2(6) . . ?
N1 Lu2A C38A 171.8(6) . . ?
N1 Lu2A C37A 147.0(6) . . ?
C38A Lu2A C37A 37.8(7) . . ?
N1 Lu2A C39A 144.3(5) . . ?
C38A Lu2A C39A 37.4(7) . . ?
C37A Lu2A C39A 64.9(7) . . ?
N1 Lu2A C43A 138.5(6) . . ?
C38A Lu2A C43A 33.6(7) . . ?
C37A Lu2A C43A 57.8(7) . . ?
C39A Lu2A C43A 62.0(7) . . ?
N1 Lu2A C34A 123.1(6) . . ?
C38A Lu2A C34A 62.9(7) . . ?
C37A Lu2A C34A 70.0(7) . . ?
C39A Lu2A C34A 34.6(7) . . ?
C43A Lu2A C34A 94.1(7) . . ?
N1 Lu2A C36A 123.2(6) . . ?
C38A Lu2A C36A 64.3(8) . . ?
C37A Lu2A C36A 34.3(7) . . ?
C39A Lu2A C36A 72.5(6) . . ?
C43A Lu2A C36A 91.4(7) . . ?
C34A Lu2A C36A 56.0(6) . . ?
N1 Lu2A C49A 122.6(5) . . ?
C38A Lu2A C49A 57.5(7) . . ?
C37A Lu2A C49A 32.6(7) . . ?
C39A Lu2A C49A 93.0(7) . . ?
C43A Lu2A C49A 55.8(7) . . ?
C34A Lu2A C49A 102.6(6) . . ?
C36A Lu2A C49A 56.2(7) . . ?
N1 Lu2A C44A 120.5(5) . . ?
C38A Lu2A C44A 54.5(7) . . ?
C37A Lu2A C44A 53.7(7) . . ?
C39A Lu2A C44A 90.5(7) . . ?
C43A Lu2A C44A 32.6(6) . . ?
C34A Lu2A C44A 116.1(7) . . ?
C36A Lu2A C44A 85.3(7) . . ?
C49A Lu2A C44A 31.8(6) . . ?
N1 Lu2A C35A 116.8(5) . . ?
C38A Lu2A C35A 71.2(7) . . ?
C37A Lu2A C35A 57.0(7) . . ?
C39A Lu2A C35A 59.1(7) . . ?
C43A Lu2A C35A 104.5(7) . . ?
C34A Lu2A C35A 30.5(6) . . ?
C36A Lu2A C35A 29.6(6) . . ?
C49A Lu2A C35A 84.9(6) . . ?
C44A Lu2A C35A 110.7(6) . . ?
N1 Lu2A C40A 119.4(4) . . ?
C38A Lu2A C40A 58.4(6) . . ?
C37A Lu2A C40A 93.0(6) . . ?
C39A Lu2A C40A 30.2(5) . . ?
C43A Lu2A C40A 66.8(6) . . ?
C34A Lu2A C40A 52.9(6) . . ?
C36A Lu2A C40A 102.0(6) . . ?
C49A Lu2A C40A 115.3(6) . . ?
C44A Lu2A C40A 99.4(7) . . ?
C35A Lu2A C40A 82.9(6) . . ?
N1 Lu2A C42A 115.1(5) . . ?
C38A Lu2A C42A 56.9(7) . . ?
C37A Lu2A C42A 88.5(7) . . ?
C39A Lu2A C42A 66.6(7) . . ?
C43A Lu2A C42A 31.4(6) . . ?
C34A Lu2A C42A 100.6(7) . . ?
C36A Lu2A C42A 120.6(7) . . ?
C49A Lu2A C42A 84.6(6) . . ?
C44A Lu2A C42A 55.1(6) . . ?
C35A Lu2A C42A 123.8(6) . . ?
C40A Lu2A C42A 53.4(6) . . ?
N1 Lu3A C8A 165.5(6) . . ?
N1 Lu3A C7A 152.9(6) . . ?
C8A Lu3A C7A 37.0(7) . . ?
N1 Lu3A C9A 141.8(6) . . ?
C8A Lu3A C9A 36.7(7) . . ?
C7A Lu3A C9A 64.3(7) . . ?
N1 Lu3A C6A 129.8(6) . . ?
C8A Lu3A C6A 64.3(8) . . ?
C7A Lu3A C6A 34.0(8) . . ?
C9A Lu3A C6A 74.1(8) . . ?
N1 Lu3A C13A 130.9(6) . . ?
C8A Lu3A C13A 35.9(7) . . ?
C7A Lu3A C13A 59.5(7) . . ?
C9A Lu3A C13A 62.4(7) . . ?
C6A Lu3A C13A 93.1(8) . . ?
N1 Lu3A C4A 125.7(5) . . ?
C8A Lu3A C4A 62.0(7) . . ?
C7A Lu3A C4A 69.7(7) . . ?
C9A Lu3A C4A 34.5(7) . . ?
C6A Lu3A C4A 58.1(7) . . ?
C13A Lu3A C4A 94.8(7) . . ?
N1 Lu3A C66A 124.4(5) . . ?
C8A Lu3A C66A 57.4(7) . . ?
C7A Lu3A C66A 34.8(7) . . ?
C9A Lu3A C66A 93.0(7) . . ?
C6A Lu3A C66A 57.7(7) . . ?
C13A Lu3A C66A 54.8(6) . . ?
C4A Lu3A C66A 104.5(7) . . ?
N1 Lu3A C5A 119.7(6) . . ?
C8A Lu3A C5A 73.6(8) . . ?
C7A Lu3A C5A 59.2(8) . . ?
C9A Lu3A C5A 62.0(8) . . ?
C6A Lu3A C5A 32.2(7) . . ?
C13A Lu3A C5A 109.3(8) . . ?
C4A Lu3A C5A 32.5(7) . . ?
C66A Lu3A C5A 89.1(7) . . ?
N1 Lu3A C10A 114.5(5) . . ?
C8A Lu3A C10A 58.1(7) . . ?
C7A Lu3A C10A 92.6(7) . . ?
C9A Lu3A C10A 30.8(7) . . ?
C6A Lu3A C10A 104.5(8) . . ?
C13A Lu3A C10A 65.3(7) . . ?
C4A Lu3A C10A 53.8(7) . . ?
C66A Lu3A C10A 113.9(6) . . ?
C5A Lu3A C10A 86.1(7) . . ?
N1 Lu3A C14A 117.5(5) . . ?
C8A Lu3A C14A 55.2(7) . . ?
C7A Lu3A C14A 55.9(7) . . ?
C9A Lu3A C14A 89.7(6) . . ?
C6A Lu3A C14A 86.7(7) . . ?
C13A Lu3A C14A 31.2(6) . . ?
C4A Lu3A C14A 116.6(6) . . ?
C66A Lu3A C14A 31.6(6) . . ?
C5A Lu3A C14A 115.1(7) . . ?
C10A Lu3A C14A 96.5(6) . . ?
N1 Lu3A C12A 108.4(5) . . ?
C8A Lu3A C12A 57.1(7) . . ?
C7A Lu3A C12A 88.0(7) . . ?
C9A Lu3A C12A 65.8(7) . . ?
C6A Lu3A C12A 120.5(7) . . ?
C13A Lu3A C12A 29.5(6) . . ?
C4A Lu3A C12A 99.7(7) . . ?
C66A Lu3A C12A 82.0(6) . . ?
C5A Lu3A C12A 126.3(7) . . ?
C10A Lu3A C12A 51.6(6) . . ?
C14A Lu3A C12A 52.6(6) . . ?
Lu2A N1 Lu1A 125.3(4) . . ?
Lu2A N1 Lu3A 115.9(5) . . ?
Lu1A N1 Lu3A 118.7(4) . . ?
Lu2B Lu1B Lu3B 58.41(15) . . ?
Lu1B Lu2B Lu3B 67.01(19) . . ?
Lu2B Lu3B Lu1B 54.58(17) . . ?
Lu3C Lu2C Lu1C 45.5(4) . . ?
Lu1C Lu3C Lu2C 72.3(5) . . ?
Lu3C Lu1C Lu2C 62.2(4) . . ?
Lu1D Lu3D Lu2D 69.1(4) . . ?
Lu3D Lu2D Lu1D 52.9(4) . . ?
Lu3D Lu1D Lu2D 58.0(4) . . ?
C45A C1A C2A 124(2) . . ?
C45A C1A C5A 123(2) . . ?
C2A C1A C5A 107.7(19) . . ?
C42A C2A C1A 124(2) . . ?
C42A C2A C3A 117.6(19) . . ?
C1A C2A C3A 110.5(19) . . ?
C71A C3A C4A 123(2) . . ?
C71A C3A C2A 124.0(18) . . ?
C4A C3A C2A 104.9(17) . . ?
C5A C4A C9A 123.9(19) . . ?
C5A C4A C3A 106.5(19) . . ?
C9A C4A C3A 120(2) . . ?
C5A C4A Lu3A 77.1(11) . . ?
C9A C4A Lu3A 64.6(10) . . ?
C3A C4A Lu3A 101.9(12) . . ?
C1A C5A C6A 124(2) . . ?
C1A C5A C4A 110(2) . . ?
C6A C5A C4A 117(2) . . ?
C1A C5A Lu3A 103.3(14) . . ?
C6A C5A Lu3A 69.1(12) . . ?
C4A C5A Lu3A 70.5(12) . . ?
C7A C6A C5A 119(2) . . ?
C7A C6A C67A 117(2) . . ?
C5A C6A C67A 114(2) . . ?
C7A C6A Lu3A 65.4(11) . . ?
C5A C6A Lu3A 78.7(12) . . ?
C67A C6A Lu3A 96.3(13) . . ?
C6A C7A C8A 124(2) . . ?
C6A C7A C66A 115.9(19) . . ?
C8A C7A C66A 105.9(19) . . ?
C6A C7A Lu3A 80.6(12) . . ?
C8A C7A Lu3A 67.6(9) . . ?
C66A C7A Lu3A 84.2(11) . . ?
C9A C8A C7A 118.6(18) . . ?
C9A C8A C13A 119.1(18) . . ?
C7A C8A C13A 110.6(18) . . ?
C9A C8A Lu3A 76.2(8) . . ?
C7A C8A Lu3A 75.4(9) . . ?
C13A C8A Lu3A 84.0(9) . . ?
C10A C9A C8A 119(2) . . ?
C10A C9A C4A 113.7(18) . . ?
C8A C9A C4A 116.9(17) . . ?
C10A C9A Lu3A 91.1(11) . . ?
C8A C9A Lu3A 67.1(8) . . ?
C4A C9A Lu3A 80.9(9) . . ?
C70A C10A C9A 128(2) . . ?
C70A C10A C11A 104(2) . . ?
C9A C10A C11A 122.0(19) . . ?
C70A C10A Lu3A 104.2(10) . . ?
C9A C10A Lu3A 58.1(8) . . ?
C11A C10A Lu3A 89.1(10) . . ?
C68A C11A C12A 122(2) . . ?
C68A C11A C10A 107.7(18) . . ?
C12A C11A C10A 119.2(17) . . ?
C11A C12A C13A 121(2) . . ?
C11A C12A C17A 119.3(19) . . ?
C13A C12A C17A 115.1(18) . . ?
C11A C12A Lu3A 83.4(10) . . ?
C13A C12A Lu3A 60.4(8) . . ?
C17A C12A Lu3A 105.3(9) . . ?
C12A C13A C14A 122.0(18) . . ?
C12A C13A C8A 119.2(19) . . ?
C14A C13A C8A 106.3(16) . . ?
C12A C13A Lu3A 90.1(10) . . ?
C14A C13A Lu3A 82.6(10) . . ?
C8A C13A Lu3A 60.1(8) . . ?
C13A C14A C15A 119.3(17) . . ?
C13A C14A C66A 109.7(19) . . ?
C15A C14A C66A 122.8(17) . . ?
C13A C14A Lu3A 66.1(10) . . ?
C15A C14A Lu3A 104.2(11) . . ?
C66A C14A Lu3A 69.8(10) . . ?
C16A C15A C59A 117.5(19) . . ?
C16A C15A C14A 118.0(17) . . ?
C59A C15A C14A 116.4(17) . . ?
C17A C16A C15A 122.0(19) . . ?
C17A C16A C20A 109.0(17) . . ?
C15A C16A C20A 122.6(17) . . ?
C16A C17A C18A 112.4(18) . . ?
C16A C17A C12A 122.5(17) . . ?
C18A C17A C12A 113.6(19) . . ?
C80A C18A C17A 126(2) . . ?
C80A C18A C19A 121(2) . . ?
C17A C18A C19A 104.7(17) . . ?
C24A C19A C18A 122(2) . . ?
C24A C19A C20A 118.2(18) . . ?
C18A C19A C20A 107.4(19) . . ?
C24A C19A Lu1A 63.2(9) . . ?
C18A C19A Lu1A 100.7(10) . . ?
C20A C19A Lu1A 74.5(8) . . ?
C21A C20A C16A 120.2(17) . . ?
C21A C20A C19A 124.7(19) . . ?
C16A C20A C19A 106.1(17) . . ?
C21A C20A Lu1A 69.5(10) . . ?
C16A C20A Lu1A 103.3(10) . . ?
C19A C20A Lu1A 72.1(9) . . ?
C20A C21A C58A 118.7(19) . . ?
C20A C21A C22A 115.2(18) . . ?
C58A C21A C22A 118.9(19) . . ?
C20A C21A Lu1A 78.6(10) . . ?
C58A C21A Lu1A 100.6(11) . . ?
C22A C21A Lu1A 64.2(10) . . ?
C55A C22A C21A 115.1(18) . . ?
C55A C22A C23A 113(2) . . ?
C21A C22A C23A 117.9(19) . . ?
C55A C22A Lu1A 85.3(12) . . ?
C21A C22A Lu1A 81.0(11) . . ?
C23A C22A Lu1A 66.7(10) . . ?
C24A C23A C22A 127(2) . . ?
C24A C23A C28A 119.3(19) . . ?
C22A C23A C28A 101.0(17) . . ?
C24A C23A Lu1A 78.8(11) . . ?
C22A C23A Lu1A 74.7(11) . . ?
C28A C23A Lu1A 82.1(11) . . ?
C23A C24A C25A 127(2) . . ?
C23A C24A C19A 115.9(19) . . ?
C25A C24A C19A 110(2) . . ?
C23A C24A Lu1A 66.4(9) . . ?
C25A C24A Lu1A 95.1(11) . . ?
C19A C24A Lu1A 83.3(10) . . ?
C79A C25A C24A 130(2) . . ?
C79A C25A C26A 108.0(19) . . ?
C24A C25A C26A 113.3(19) . . ?
C79A C25A Lu1A 103.3(12) . . ?
C24A C25A Lu1A 55.5(8) . . ?
C26A C25A Lu1A 84.6(10) . . ?
C76A C26A C27A 119.8(19) . . ?
C76A C26A C25A 104.1(19) . . ?
C27A C26A C25A 124.2(18) . . ?
C32A C27A C28A 114.9(19) . . ?
C32A C27A C26A 120(2) . . ?
C28A C27A C26A 117(2) . . ?
C32A C27A Lu1A 101.9(13) . . ?
C28A C27A Lu1A 58.2(11) . . ?
C26A C27A Lu1A 81.8(11) . . ?
C29A C28A C27A 121(2) . . ?
C29A C28A C23A 111(2) . . ?
C27A C28A C23A 118.4(18) . . ?
C29A C28A Lu1A 83.9(14) . . ?
C27A C28A Lu1A 92.5(12) . . ?
C23A C28A Lu1A 60.3(10) . . ?
C28A C29A C55A 112(2) . . ?
C28A C29A C30A 122(2) . . ?
C55A C29A C30A 116(2) . . ?
C28A C29A Lu1A 66.4(12) . . ?
C55A C29A Lu1A 70.4(11) . . ?
C30A C29A Lu1A 101.8(12) . . ?
C54A C30A C31A 122(2) . . ?
C54A C30A C29A 117(2) . . ?
C31A C30A C29A 115.4(18) . . ?
C32A C31A C30A 118(2) . . ?
C32A C31A C35A 113.3(18) . . ?
C30A C31A C35A 118.3(19) . . ?
C27A C32A C31A 129(2) . . ?
C27A C32A C33A 119.1(18) . . ?
C31A C32A C33A 104(2) . . ?
C77A C33A C34A 122.5(19) . . ?
C77A C33A C32A 121.2(18) . . ?
C34A C33A C32A 106.7(16) . . ?
C35A C34A C39A 123.6(18) . . ?
C35A C34A C33A 109.3(19) . . ?
C39A C34A C33A 121.9(16) . . ?
C35A C34A Lu2A 81.2(10) . . ?
C39A C34A Lu2A 66.2(9) . . ?
C33A C34A Lu2A 103.4(10) . . ?
C36A C35A C34A 123(2) . . ?
C36A C35A C31A 122(2) . . ?
C34A C35A C31A 106.3(16) . . ?
C36A C35A Lu2A 70.8(9) . . ?
C34A C35A Lu2A 68.3(9) . . ?
C31A C35A Lu2A 105.2(9) . . ?
C35A C36A C50A 118(2) . . ?
C35A C36A C37A 117.7(18) . . ?
C50A C36A C37A 115.5(19) . . ?
C35A C36A Lu2A 79.6(8) . . ?
C50A C36A Lu2A 99.4(9) . . ?
C37A C36A Lu2A 62.9(7) . . ?
C49A C37A C38A 108.8(18) . . ?
C49A C37A C36A 116.5(19) . . ?
C38A C37A C36A 121.8(17) . . ?
C49A C37A Lu2A 85.4(9) . . ?
C38A C37A Lu2A 66.0(8) . . ?
C36A C37A Lu2A 82.8(8) . . ?
C43A C38A C37A 109.3(18) . . ?
C43A C38A C39A 122.2(16) . . ?
C37A C38A C39A 118.2(18) . . ?
C43A C38A Lu2A 83.6(12) . . ?
C37A C38A Lu2A 76.3(10) . . ?
C39A C38A Lu2A 78.0(9) . . ?
C40A C39A C38A 119.3(18) . . ?
C40A C39A C34A 112.0(17) . . ?
C38A C39A C34A 115.6(16) . . ?
C40A C39A Lu2A 90.5(10) . . ?
C38A C39A Lu2A 64.7(9) . . ?
C34A C39A Lu2A 79.2(10) . . ?
C39A C40A C78A 125.8(19) . . ?
C39A C40A C41A 120.9(16) . . ?
C78A C40A C41A 103.0(14) . . ?
C39A C40A Lu2A 59.3(8) . . ?
C78A C40A Lu2A 99.5(10) . . ?
C41A C40A Lu2A 83.7(9) . . ?
C72A C41A C42A 125.9(19) . . ?
C72A C41A C40A 108.3(18) . . ?
C42A C41A C40A 119.1(15) . . ?
C2A C42A C41A 117.3(19) . . ?
C2A C42A C43A 112.8(18) . . ?
C41A C42A C43A 117.7(18) . . ?
C2A C42A Lu2A 98.8(12) . . ?
C41A C42A Lu2A 79.8(11) . . ?
C43A C42A Lu2A 57.9(9) . . ?
C38A C43A C44A 107.1(19) . . ?
C38A C43A C42A 120.8(17) . . ?
C44A C43A C42A 121.2(19) . . ?
C38A C43A Lu2A 62.8(10) . . ?
C44A C43A Lu2A 82.1(11) . . ?
C42A C43A Lu2A 90.7(10) . . ?
C45A C44A C43A 119.6(19) . . ?
C45A C44A C49A 123(2) . . ?
C43A C44A C49A 110(2) . . ?
C45A C44A Lu2A 104.2(11) . . ?
C43A C44A Lu2A 65.3(10) . . ?
C49A C44A Lu2A 72.6(10) . . ?
C1A C45A C44A 118(2) . . ?
C1A C45A C46A 119(2) . . ?
C44A C45A C46A 113(2) . . ?
C47A C46A C45A 126(2) . . ?
C47A C46A C67A 107(2) . . ?
C45A C46A C67A 118(2) . . ?
C46A C47A C48A 120(2) . . ?
C46A C47A C63A 111(2) . . ?
C48A C47A C63A 119(2) . . ?
C51A C48A C49A 118(2) . . ?
C51A C48A C47A 118(2) . . ?
C49A C48A C47A 117(2) . . ?
C37A C49A C48A 126(2) . . ?
C37A C49A C44A 104.8(18) . . ?
C48A C49A C44A 120(2) . . ?
C37A C49A Lu2A 62.0(7) . . ?
C48A C49A Lu2A 100.3(10) . . ?
C44A C49A Lu2A 75.6(9) . . ?
C51A C50A C36A 126(2) . . ?
C51A C50A C54A 105.6(19) . . ?
C36A C50A C54A 120.0(19) . . ?
C52A C51A C48A 122(2) . . ?
C52A C51A C50A 113(2) . . ?
C48A C51A C50A 117(2) . . ?
C51A C52A C53A 107(2) . . ?
C51A C52A C62A 122(2) . . ?
C53A C52A C62A 120(2) . . ?
C52A C53A C56A 127(2) . . ?
C52A C53A C54A 113(2) . . ?
C56A C53A C54A 112(2) . . ?
C30A C54A C50A 119(2) . . ?
C30A C54A C53A 126(2) . . ?
C50A C54A C53A 101.8(19) . . ?
C56A C55A C22A 129(2) . . ?
C56A C55A C29A 120(2) . . ?
C22A C55A C29A 102.5(18) . . ?
C56A C55A Lu1A 100.9(13) . . ?
C22A C55A Lu1A 61.1(9) . . ?
C29A C55A Lu1A 77.0(10) . . ?
C55A C56A C53A 127(2) . . ?
C55A C56A C57A 116(2) . . ?
C53A C56A C57A 108(2) . . ?
C61A C57A C58A 111(2) . . ?
C61A C57A C56A 125(2) . . ?
C58A C57A C56A 117.2(19) . . ?
C21A C58A C59A 120.0(17) . . ?
C21A C58A C57A 122.9(19) . . ?
C59A C58A C57A 105.5(18) . . ?
C15A C59A C60A 118.9(19) . . ?
C15A C59A C58A 121.0(17) . . ?
C60A C59A C58A 110.1(17) . . ?
C65A C60A C59A 123.6(17) . . ?
C65A C60A C61A 121(2) . . ?
C59A C60A C61A 105.8(19) . . ?
C62A C61A C57A 120(2) . . ?
C62A C61A C60A 122(2) . . ?
C57A C61A C60A 107.8(18) . . ?
C61A C62A C63A 117(2) . . ?
C61A C62A C52A 119(2) . . ?
C63A C62A C52A 119(2) . . ?
C62A C63A C64A 125(2) . . ?
C62A C63A C47A 120(2) . . ?
C64A C63A C47A 104(2) . . ?
C67A C64A C65A 117(2) . . ?
C67A C64A C63A 113(2) . . ?
C65A C64A C63A 122(2) . . ?
C66A C65A C64A 120(2) . . ?
C66A C65A C60A 117.7(19) . . ?
C64A C65A C60A 113(2) . . ?
C65A C66A C14A 120(2) . . ?
C65A C66A C7A 123(2) . . ?
C14A C66A C7A 107.6(17) . . ?
C65A C66A Lu3A 98.7(12) . . ?
C14A C66A Lu3A 78.6(10) . . ?
C7A C66A Lu3A 61.0(10) . . ?
C64A C67A C6A 126(2) . . ?
C64A C67A C46A 105(2) . . ?
C6A C67A C46A 122(2) . . ?
C80A C68A C11A 122(2) . . ?
C80A C68A C69A 117(2) . . ?
C11A C68A C69A 110.1(19) . . ?
C74A C69A C70A 126.0(18) . . ?
C74A C69A C68A 123(2) . . ?
C70A C69A C68A 102.6(18) . . ?
C10A C70A C69A 115(2) . . ?
C10A C70A C71A 117(2) . . ?
C69A C70A C71A 119.3(18) . . ?
C3A C71A C70A 118.1(19) . . ?
C3A C71A C72A 117.6(18) . . ?
C70A C71A C72A 113.2(19) . . ?
C41A C72A C73A 111.8(18) . . ?
C41A C72A C71A 117.3(18) . . ?
C73A C72A C71A 121.6(19) . . ?
C74A C73A C78A 125(2) . . ?
C74A C73A C72A 119(2) . . ?
C78A C73A C72A 104.8(17) . . ?
C69A C74A C73A 121(2) . . ?
C69A C74A C75A 120(2) . . ?
C73A C74A C75A 113.1(19) . . ?
C74A C75A C76A 125.2(19) . . ?
C74A C75A C79A 120(2) . . ?
C76A C75A C79A 105.0(19) . . ?
C75A C76A C26A 111(2) . . ?
C75A C76A C77A 120(2) . . ?
C26A C76A C77A 122.0(19) . . ?
C33A C77A C78A 117.2(18) . . ?
C33A C77A C76A 118.1(19) . . ?
C78A C77A C76A 115.1(18) . . ?
C73A C78A C77A 120.9(18) . . ?
C73A C78A C40A 112.0(19) . . ?
C77A C78A C40A 120.3(16) . . ?
C25A C79A C80A 122(2) . . ?
C25A C79A C75A 111.5(19) . . ?
C80A C79A C75A 117(2) . . ?
C68A C80A C18A 116(2) . . ?
C68A C80A C79A 123(2) . . ?
C18A C80A C79A 113.8(19) . . ?
N4P Ni1P N2P 177.7(4) . . ?
N4P Ni1P N3P 89.7(4) . . ?
N2P Ni1P N3P 90.2(3) . . ?
N4P Ni1P N1P 90.3(3) . . ?
N2P Ni1P N1P 89.7(3) . . ?
N3P Ni1P N1P 178.2(4) . . ?
C4P N1P C1P 104.4(8) . . ?
C4P N1P Ni1P 128.4(7) . . ?
C1P N1P Ni1P 127.1(7) . . ?
C9P N2P C6P 102.2(9) . . ?
C9P N2P Ni1P 128.2(7) . . ?
C6P N2P Ni1P 129.5(7) . . ?
C14P N3P C11P 105.8(8) . . ?
C14P N3P Ni1P 127.7(7) . . ?
C11P N3P Ni1P 126.5(7) . . ?
C19P N4P C16P 101.0(9) . . ?
C19P N4P Ni1P 129.2(7) . . ?
C16P N4P Ni1P 129.8(7) . . ?
C20P C1P N1P 125.3(9) . . ?
C20P C1P C2P 123.5(11) . . ?
N1P C1P C2P 111.2(11) . . ?
C3P C2P C1P 106.2(10) . . ?
C3P C2P C21P 128.0(10) . . ?
C1P C2P C21P 125.6(12) . . ?
C2P C3P C4P 105.8(9) . . ?
C2P C3P C23P 127.6(11) . . ?
C4P C3P C23P 126.6(12) . . ?
C5P C4P N1P 124.4(9) . . ?
C5P C4P C3P 123.2(10) . . ?
N1P C4P C3P 112.4(11) . . ?
C4P C5P C6P 126.7(9) . . ?
C4P C5P H5P 116.7 . . ?
C6P C5P H5P 116.7 . . ?
C7P C6P N2P 113.1(9) . . ?
C7P C6P C5P 125.7(9) . . ?
N2P C6P C5P 121.2(9) . . ?
C8P C7P C6P 107.0(9) . . ?
C8P C7P C25P 127.8(11) . . ?
C6P C7P C25P 124.4(10) . . ?
C7P C8P C9P 105.2(10) . . ?
C7P C8P C27P 129.2(10) . . ?
C9P C8P C27P 125.6(9) . . ?
N2P C9P C10P 124.5(11) . . ?
N2P C9P C8P 112.4(9) . . ?
C10P C9P C8P 123.0(11) . . ?
C11P C10P C9P 124.3(11) . . ?
C11P C10P H10P 117.9 . . ?
C9P C10P H10P 117.9 . . ?
C10P C11P N3P 126.2(8) . . ?
C10P C11P C12P 122.9(10) . . ?
N3P C11P C12P 111.0(9) . . ?
C13P C12P C11P 105.5(9) . . ?
C13P C12P C29P 130.2(9) . . ?
C11P C12P C29P 124.1(10) . . ?
C12P C13P C14P 107.2(8) . . ?
C12P C13P C31P 128.0(10) . . ?
C14P C13P C31P 124.7(11) . . ?
C15P C14P N3P 124.6(9) . . ?
C15P C14P C13P 125.0(9) . . ?
N3P C14P C13P 110.4(9) . . ?
C14P C15P C16P 128.2(9) . . ?
C14P C15P H15P 115.9 . . ?
C16P C15P H15P 115.9 . . ?
C15P C16P C17P 126.3(9) . . ?
C15P C16P N4P 120.0(9) . . ?
C17P C16P N4P 113.6(9) . . ?
C18P C17P C16P 106.6(9) . . ?
C18P C17P C33P 128.3(11) . . ?
C16P C17P C33P 125.1(10) . . ?
C17P C18P C19P 105.1(10) . . ?
C17P C18P C35P 128.2(11) . . ?
C19P C18P C35P 126.7(10) . . ?
N4P C19P C20P 123.3(11) . . ?
N4P C19P C18P 113.6(9) . . ?
C20P C19P C18P 122.9(12) . . ?
C1P C20P C19P 124.7(12) . . ?
C1P C20P H20P 117.6 . . ?
C19P C20P H20P 117.6 . . ?
C22P C21P C2P 113.7(12) . . ?
C22P C21P H21A 108.8 . . ?
C2P C21P H21A 108.8 . . ?
C22P C21P H21B 108.8 . . ?
C2P C21P H21B 108.8 . . ?
H21A C21P H21B 107.7 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C3P C23P C24P 113.7(11) . . ?
C3P C23P H23A 108.8 . . ?
C24P C23P H23A 108.8 . . ?
C3P C23P H23B 108.8 . . ?
C24P C23P H23B 108.8 . . ?
H23A C23P H23B 107.7 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 113.0(10) . . ?
C7P C25P H25A 109.0 . . ?
C26P C25P H25A 109.0 . . ?
C7P C25P H25B 109.0 . . ?
C26P C25P H25B 109.0 . . ?
H25A C25P H25B 107.8 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 111.4(12) . . ?
C8P C27P H27A 109.4 . . ?
C28P C27P H27A 109.4 . . ?
C8P C27P H27B 109.4 . . ?
C28P C27P H27B 109.4 . . ?
H27A C27P H27B 108.0 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 112.8(11) . . ?
C12P C29P H29A 109.0 . . ?
C30P C29P H29A 109.0 . . ?
C12P C29P H29B 109.0 . . ?
C30P C29P H29B 109.0 . . ?
H29A C29P H29B 107.8 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 109.7(10) . . ?
C13P C31P H31A 109.7 . . ?
C32P C31P H31A 109.7 . . ?
C13P C31P H31B 109.7 . . ?
C32P C31P H31B 109.7 . . ?
H31A C31P H31B 108.2 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 111.4(11) . . ?
C17P C33P H33A 109.4 . . ?
C34P C33P H33A 109.4 . . ?
C17P C33P H33B 109.4 . . ?
C34P C33P H33B 109.4 . . ?
H33A C33P H33B 108.0 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C36P C35P C18P 111.9(14) . . ?
C36P C35P H35A 109.2 . . ?
C18P C35P H35A 109.2 . . ?
C36P C35P H35B 109.2 . . ?
C18P C35P H35B 109.2 . . ?
H35A C35P H35B 107.9 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C2S C1S C6S 119.7(15) . . ?
C2S C1S H1S 120.2 . . ?
C6S C1S H1S 120.2 . . ?
C3S C2S C1S 122.0(18) . . ?
C3S C2S H2S 119.0 . . ?
C1S C2S H2S 119.0 . . ?
C2S C3S C4S 117(2) . . ?
C2S C3S H3S 121.4 . . ?
C4S C3S H3S 121.4 . . ?
C5S C4S C3S 121.1(16) . . ?
C5S C4S H4S 119.4 . . ?
C3S C4S H4S 119.4 . . ?
C6S C5S C4S 119.4(19) . . ?
C6S C5S H5S 120.3 . . ?
C4S C5S H5S 120.3 . . ?
C5S C6S C1S 121(2) . . ?
C5S C6S H6S 119.7 . . ?
C1S C6S H6S 119.7 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C42A 1(3) . . . . ?
C5A C1A C2A C42A -153(2) . . . . ?
C45A C1A C2A C3A 150.1(18) . . . . ?
C5A C1A C2A C3A -4(2) . . . . ?
C42A C2A C3A C71A 6(3) . . . . ?
C1A C2A C3A C71A -145.0(19) . . . . ?
C42A C2A C3A C4A 154.6(18) . . . . ?
C1A C2A C3A C4A 3(2) . . . . ?
C71A C3A C4A C5A 147.8(18) . . . . ?
C2A C3A C4A C5A -1(2) . . . . ?
C71A C3A C4A C9A 1(3) . . . . ?
C2A C3A C4A C9A -148.5(16) . . . . ?
C71A C3A C4A Lu3A 68.0(18) . . . . ?
C2A C3A C4A Lu3A -81.1(15) . . . . ?
C45A C1A C5A C6A -4(3) . . . . ?
C2A C1A C5A C6A 151(2) . . . . ?
C45A C1A C5A C4A -151.1(19) . . . . ?
C2A C1A C5A C4A 4(2) . . . . ?
C45A C1A C5A Lu3A -77(2) . . . . ?
C2A C1A C5A Lu3A 77.4(17) . . . . ?
C9A C4A C5A C1A 144.2(19) . . . . ?
C3A C4A C5A C1A -1(2) . . . . ?
Lu3A C4A C5A C1A 97.4(16) . . . . ?
C9A C4A C5A C6A -6(3) . . . . ?
C3A C4A C5A C6A -151(2) . . . . ?
Lu3A C4A C5A C6A -52.7(18) . . . . ?
C9A C4A C5A Lu3A 46.8(17) . . . . ?
C3A C4A C5A Lu3A -98.8(14) . . . . ?
C1A C5A C6A C7A -145(2) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
Lu3A C5A C6A C7A -53.3(18) . . . . ?
C1A C5A C6A C67A 0(3) . . . . ?
C4A C5A C6A C67A 145.2(19) . . . . ?
Lu3A C5A C6A C67A 91.9(16) . . . . ?
C1A C5A C6A Lu3A -92(2) . . . . ?
C4A C5A C6A Lu3A 53.3(18) . . . . ?
C5A C6A C7A C8A 5(3) . . . . ?
C67A C6A C7A C8A -139(2) . . . . ?
Lu3A C6A C7A C8A -54.8(18) . . . . ?
C5A C6A C7A C66A 139(2) . . . . ?
C67A C6A C7A C66A -5(3) . . . . ?
Lu3A C6A C7A C66A 78.8(15) . . . . ?
C5A C6A C7A Lu3A 60(2) . . . . ?
C67A C6A C7A Lu3A -84.3(17) . . . . ?
C6A C7A C8A C9A -4(3) . . . . ?
C66A C7A C8A C9A -141.7(17) . . . . ?
Lu3A C7A C8A C9A -65.0(14) . . . . ?
C6A C7A C8A C13A 138(2) . . . . ?
C66A C7A C8A C13A 1.0(19) . . . . ?
Lu3A C7A C8A C13A 77.7(11) . . . . ?
C6A C7A C8A Lu3A 61(2) . . . . ?
C66A C7A C8A Lu3A -76.7(13) . . . . ?
C7A C8A C9A C10A 142.2(18) . . . . ?
C13A C8A C9A C10A 3(2) . . . . ?
Lu3A C8A C9A C10A 77.6(13) . . . . ?
C7A C8A C9A C4A -1(2) . . . . ?
C13A C8A C9A C4A -140.9(17) . . . . ?
Lu3A C8A C9A C4A -66.0(15) . . . . ?
C7A C8A C9A Lu3A 64.6(14) . . . . ?
C13A C8A C9A Lu3A -74.9(12) . . . . ?
C5A C4A C9A C10A -139(2) . . . . ?
C3A C4A C9A C10A 2(2) . . . . ?
Lu3A C4A C9A C10A -87.2(14) . . . . ?
C5A C4A C9A C8A 7(3) . . . . ?
C3A C4A C9A C8A 147.9(17) . . . . ?
Lu3A C4A C9A C8A 58.4(13) . . . . ?
C5A C4A C9A Lu3A -51.9(19) . . . . ?
C3A C4A C9A Lu3A 89.5(16) . . . . ?
C8A C9A C10A C70A -147.2(19) . . . . ?
C4A C9A C10A C70A -2(3) . . . . ?
Lu3A C9A C10A C70A -83(2) . . . . ?
C8A C9A C10A C11A 2(2) . . . . ?
C4A C9A C10A C11A 146.3(16) . . . . ?
Lu3A C9A C10A C11A 65.8(15) . . . . ?
C8A C9A C10A Lu3A -64.1(12) . . . . ?
C4A C9A C10A Lu3A 80.5(12) . . . . ?
C70A C10A C11A C68A 2.7(16) . . . . ?
C9A C10A C11A C68A -152.5(15) . . . . ?
Lu3A C10A C11A C68A -101.8(11) . . . . ?
C70A C10A C11A C12A 147.2(14) . . . . ?
C9A C10A C11A C12A -8(2) . . . . ?
Lu3A C10A C11A C12A 42.8(14) . . . . ?
C68A C11A C12A C13A 149.1(15) . . . . ?
C10A C11A C12A C13A 10(2) . . . . ?
C68A C11A C12A C17A -4(2) . . . . ?
C10A C11A C12A C17A -143.9(15) . . . . ?
C68A C11A C12A Lu3A 99.3(13) . . . . ?
C10A C11A C12A Lu3A -40.1(13) . . . . ?
C11A C12A C13A C14A -142.1(17) . . . . ?
C17A C12A C13A C14A 13(2) . . . . ?
Lu3A C12A C13A C14A -81.4(14) . . . . ?
C11A C12A C13A C8A -5(2) . . . . ?
C17A C12A C13A C8A 149.2(15) . . . . ?
Lu3A C12A C13A C8A 55.3(11) . . . . ?
C11A C12A C13A Lu3A -60.7(14) . . . . ?
C17A C12A C13A Lu3A 93.9(13) . . . . ?
C9A C8A C13A C12A -1(2) . . . . ?
C7A C8A C13A C12A -143.4(15) . . . . ?
Lu3A C8A C13A C12A -71.5(14) . . . . ?
C9A C8A C13A C14A 141.8(15) . . . . ?
C7A C8A C13A C14A -0.7(18) . . . . ?
Lu3A C8A C13A C14A 71.2(12) . . . . ?
C9A C8A C13A Lu3A 70.6(11) . . . . ?
C7A C8A C13A Lu3A -71.9(11) . . . . ?
C12A C13A C14A C15A -8(3) . . . . ?
C8A C13A C14A C15A -149.3(16) . . . . ?
Lu3A C13A C14A C15A -93.4(15) . . . . ?
C12A C13A C14A C66A 141.5(17) . . . . ?
C8A C13A C14A C66A 0.1(18) . . . . ?
Lu3A C13A C14A C66A 55.9(13) . . . . ?
C12A C13A C14A Lu3A 85.5(15) . . . . ?
C8A C13A C14A Lu3A -55.9(9) . . . . ?
C13A C14A C15A C16A 2(2) . . . . ?
C66A C14A C15A C16A -143.6(18) . . . . ?
Lu3A C14A C15A C16A -68.8(17) . . . . ?
C13A C14A C15A C59A 149.3(17) . . . . ?
C66A C14A C15A C59A 4(3) . . . . ?
Lu3A C14A C15A C59A 79.0(17) . . . . ?
C59A C15A C16A C17A -148.2(17) . . . . ?
C14A C15A C16A C17A -1(3) . . . . ?
C59A C15A C16A C20A 0(3) . . . . ?
C14A C15A C16A C20A 147.8(17) . . . . ?
C15A C16A C17A C18A 147.1(17) . . . . ?
C20A C16A C17A C18A -5.3(19) . . . . ?
C15A C16A C17A C12A 6(3) . . . . ?
C20A C16A C17A C12A -146.1(16) . . . . ?
C11A C12A C17A C16A 143.2(16) . . . . ?
C13A C12A C17A C16A -12(2) . . . . ?
Lu3A C12A C17A C16A 52.2(19) . . . . ?
C11A C12A C17A C18A 2.8(19) . . . . ?
C13A C12A C17A C18A -152.1(14) . . . . ?
Lu3A C12A C17A C18A -88.1(13) . . . . ?
C16A C17A C18A C80A -142.2(16) . . . . ?
C12A C17A C18A C80A 2(2) . . . . ?
C16A C17A C18A C19A 6.7(18) . . . . ?
C12A C17A C18A C19A 151.1(13) . . . . ?
C80A C18A C19A C24A 4(2) . . . . ?
C17A C18A C19A C24A -147.3(16) . . . . ?
C80A C18A C19A C20A 145.5(15) . . . . ?
C17A C18A C19A C20A -5.4(16) . . . . ?
C80A C18A C19A Lu1A 68.5(16) . . . . ?
C17A C18A C19A Lu1A -82.4(13) . . . . ?
C17A C16A C20A C21A 150.2(15) . . . . ?
C15A C16A C20A C21A -2(3) . . . . ?
C17A C16A C20A C19A 1.5(17) . . . . ?
C15A C16A C20A C19A -150.7(16) . . . . ?
C17A C16A C20A Lu1A 76.5(13) . . . . ?
C15A C16A C20A Lu1A -75.8(18) . . . . ?
C24A C19A C20A C21A 0(3) . . . . ?
C18A C19A C20A C21A -144.3(17) . . . . ?
Lu1A C19A C20A C21A -47.7(15) . . . . ?
C24A C19A C20A C16A 146.4(16) . . . . ?
C18A C19A C20A C16A 2.5(17) . . . . ?
Lu1A C19A C20A C16A 99.1(11) . . . . ?
C24A C19A C20A Lu1A 47.2(14) . . . . ?
C18A C19A C20A Lu1A -96.6(11) . . . . ?
C16A C20A C21A C58A 2(2) . . . . ?
C19A C20A C21A C58A 144.7(18) . . . . ?
Lu1A C20A C21A C58A 95.9(16) . . . . ?
C16A C20A C21A C22A -147.9(17) . . . . ?
C19A C20A C21A C22A -5(2) . . . . ?
Lu1A C20A C21A C22A -54.1(13) . . . . ?
C16A C20A C21A Lu1A -93.8(15) . . . . ?
C19A C20A C21A Lu1A 48.8(16) . . . . ?
C20A C21A C22A C55A 142.4(17) . . . . ?
C58A C21A C22A C55A -8(2) . . . . ?
Lu1A C21A C22A C55A 80.5(15) . . . . ?
C20A C21A C22A C23A 4(2) . . . . ?
C58A C21A C22A C23A -145.7(17) . . . . ?
Lu1A C21A C22A C23A -57.6(14) . . . . ?
C20A C21A C22A Lu1A 61.9(14) . . . . ?
C58A C21A C22A Lu1A -88.1(16) . . . . ?
C55A C22A C23A C24A -136(2) . . . . ?
C21A C22A C23A C24A 3(3) . . . . ?
Lu1A C22A C23A C24A -62.4(18) . . . . ?
C55A C22A C23A C28A 5(2) . . . . ?
C21A C22A C23A C28A 143.8(17) . . . . ?
Lu1A C22A C23A C28A 78.6(12) . . . . ?
C55A C22A C23A Lu1A -73.5(15) . . . . ?
C21A C22A C23A Lu1A 65.2(15) . . . . ?
C22A C23A C24A C25A 139(2) . . . . ?
C28A C23A C24A C25A 4(3) . . . . ?
Lu1A C23A C24A C25A 77.9(18) . . . . ?
C22A C23A C24A C19A -9(3) . . . . ?
C28A C23A C24A C19A -143.6(18) . . . . ?
Lu1A C23A C24A C19A -69.3(14) . . . . ?
C22A C23A C24A Lu1A 60.6(17) . . . . ?
C28A C23A C24A Lu1A -74.2(16) . . . . ?
C18A C19A C24A C23A 145.3(17) . . . . ?
C20A C19A C24A C23A 7(2) . . . . ?
Lu1A C19A C24A C23A 59.7(13) . . . . ?
C18A C19A C24A C25A -7(2) . . . . ?
C20A C19A C24A C25A -145.5(16) . . . . ?
Lu1A C19A C24A C25A -93.0(13) . . . . ?
C18A C19A C24A Lu1A 85.7(15) . . . . ?
C20A C19A C24A Lu1A -52.4(15) . . . . ?
C23A C24A C25A C79A -142(2) . . . . ?
C19A C24A C25A C79A 7(3) . . . . ?
Lu1A C24A C25A C79A -78(2) . . . . ?
C23A C24A C25A C26A 1(3) . . . . ?
C19A C24A C25A C26A 150.0(16) . . . . ?
Lu1A C24A C25A C26A 65.2(16) . . . . ?
C23A C24A C25A Lu1A -64.1(16) . . . . ?
C19A C24A C25A Lu1A 84.7(13) . . . . ?
C79A C25A C26A C76A 2(2) . . . . ?
C24A C25A C26A C76A -149.1(16) . . . . ?
Lu1A C25A C26A C76A -100.4(13) . . . . ?
C79A C25A C26A C27A 144.0(19) . . . . ?
C24A C25A C26A C27A -7(3) . . . . ?
Lu1A C25A C26A C27A 41.7(18) . . . . ?
C76A C26A C27A C32A -3(3) . . . . ?
C25A C26A C27A C32A -139(2) . . . . ?
C76A C26A C27A C28A 144(2) . . . . ?
C25A C26A C27A C28A 8(3) . . . . ?
C76A C26A C27A Lu1A 96.4(18) . . . . ?
C25A C26A C27A Lu1A -40.2(18) . . . . ?
C32A C27A C28A C29A 4(3) . . . . ?
C26A C27A C28A C29A -144(2) . . . . ?
Lu1A C27A C28A C29A -84(2) . . . . ?
C32A C27A C28A C23A 146.1(19) . . . . ?
C26A C27A C28A C23A -2(3) . . . . ?
Lu1A C27A C28A C23A 57.3(15) . . . . ?
C32A C27A C28A Lu1A 88.8(18) . . . . ?
C26A C27A C28A Lu1A -59.6(18) . . . . ?
C24A C23A C28A C29A 142.2(19) . . . . ?
C22A C23A C28A C29A -3(2) . . . . ?
Lu1A C23A C28A C29A 69.9(17) . . . . ?
C24A C23A C28A C27A -3(3) . . . . ?
C22A C23A C28A C27A -148.1(19) . . . . ?
Lu1A C23A C28A C27A -75.4(18) . . . . ?
C24A C23A C28A Lu1A 72.4(15) . . . . ?
C22A C23A C28A Lu1A -72.7(12) . . . . ?
C27A C28A C29A C55A 144(2) . . . . ?
C23A C28A C29A C55A 0(3) . . . . ?
Lu1A C28A C29A C55A 54.9(17) . . . . ?
C27A C28A C29A C30A 0(3) . . . . ?
C23A C28A C29A C30A -144.6(19) . . . . ?
Lu1A C28A C29A C30A -89.5(19) . . . . ?
C27A C28A C29A Lu1A 89.3(19) . . . . ?
C23A C28A C29A Lu1A -55.1(13) . . . . ?
C28A C29A C30A C54A 151(2) . . . . ?
C55A C29A C30A C54A 8(2) . . . . ?
Lu1A C29A C30A C54A 81.3(16) . . . . ?
C28A C29A C30A C31A -5(3) . . . . ?
C55A C29A C30A C31A -148.2(17) . . . . ?
Lu1A C29A C30A C31A -74.5(17) . . . . ?
C54A C30A C31A C32A -148.5(19) . . . . ?
C29A C30A C31A C32A 6(2) . . . . ?
C54A C30A C31A C35A -6(2) . . . . ?
C29A C30A C31A C35A 148.3(16) . . . . ?
C28A C27A C32A C31A -4(3) . . . . ?
C26A C27A C32A C31A 144(2) . . . . ?
Lu1A C27A C32A C31A 57(2) . . . . ?
C28A C27A C32A C33A -148.3(18) . . . . ?
C26A C27A C32A C33A -1(3) . . . . ?
Lu1A C27A C32A C33A -88.0(17) . . . . ?
C30A C31A C32A C27A -2(3) . . . . ?
C35A C31A C32A C27A -146(2) . . . . ?
C30A C31A C32A C33A 146.7(16) . . . . ?
C35A C31A C32A C33A 2.6(19) . . . . ?
C27A C32A C33A C77A 2(3) . . . . ?
C31A C32A C33A C77A -149.9(16) . . . . ?
C27A C32A C33A C34A 149.4(17) . . . . ?
C31A C32A C33A C34A -3.0(18) . . . . ?
C77A C33A C34A C35A 148.9(15) . . . . ?
C32A C33A C34A C35A 2.4(18) . . . . ?
C77A C33A C34A C39A -6(2) . . . . ?
C32A C33A C34A C39A -152.9(15) . . . . ?
C77A C33A C34A Lu2A 63.7(17) . . . . ?
C32A C33A C34A Lu2A -82.8(14) . . . . ?
C39A C34A C35A C36A 6(2) . . . . ?
C33A C34A C35A C36A -148.5(16) . . . . ?
Lu2A C34A C35A C36A -47.3(15) . . . . ?
C39A C34A C35A C31A 153.9(15) . . . . ?
C33A C34A C35A C31A -0.9(17) . . . . ?
Lu2A C34A C35A C31A 100.3(11) . . . . ?
C39A C34A C35A Lu2A 53.7(13) . . . . ?
C33A C34A C35A Lu2A -101.2(11) . . . . ?
C32A C31A C35A C36A 146.8(16) . . . . ?
C30A C31A C35A C36A 3(2) . . . . ?
C32A C31A C35A C34A -1(2) . . . . ?
C30A C31A C35A C34A -145.1(14) . . . . ?
C32A C31A C35A Lu2A 70.2(17) . . . . ?
C30A C31A C35A Lu2A -73.7(15) . . . . ?
C34A C35A C36A C50A 141.5(17) . . . . ?
C31A C35A C36A C50A -1(2) . . . . ?
Lu2A C35A C36A C50A 95.1(12) . . . . ?
C34A C35A C36A C37A -5(2) . . . . ?
C31A C35A C36A C37A -148.0(15) . . . . ?
Lu2A C35A C36A C37A -51.7(12) . . . . ?
C34A C35A C36A Lu2A 46.4(15) . . . . ?
C31A C35A C36A Lu2A -96.3(13) . . . . ?
C35A C36A C37A C49A 141.3(15) . . . . ?
C50A C36A C37A C49A -6.4(18) . . . . ?
Lu2A C36A C37A C49A 81.2(11) . . . . ?
C35A C36A C37A C38A 4(2) . . . . ?
C50A C36A C37A C38A -143.5(16) . . . . ?
Lu2A C36A C37A C38A -55.9(13) . . . . ?
C35A C36A C37A Lu2A 60.2(14) . . . . ?
C50A C36A C37A Lu2A -87.6(11) . . . . ?
C49A C37A C38A C43A 2.3(19) . . . . ?
C36A C37A C38A C43A 142.1(16) . . . . ?
Lu2A C37A C38A C43A 78.1(13) . . . . ?
C49A C37A C38A C39A -143.8(16) . . . . ?
C36A C37A C38A C39A -4(2) . . . . ?
Lu2A C37A C38A C39A -68.0(13) . . . . ?
C49A C37A C38A Lu2A -75.8(12) . . . . ?
C36A C37A C38A Lu2A 64.1(14) . . . . ?
C43A C38A C39A C40A 1(3) . . . . ?
C37A C38A C39A C40A 142.4(17) . . . . ?
Lu2A C38A C39A C40A 75.3(15) . . . . ?
C43A C38A C39A C34A -137.2(19) . . . . ?
C37A C38A C39A C34A 4(2) . . . . ?
Lu2A C38A C39A C34A -62.8(13) . . . . ?
C43A C38A C39A Lu2A -74.4(17) . . . . ?
C37A C38A C39A Lu2A 67.1(14) . . . . ?
C35A C34A C39A C40A -146.6(16) . . . . ?
C33A C34A C39A C40A 5(2) . . . . ?
Lu2A C34A C39A C40A -86.1(12) . . . . ?
C35A C34A C39A C38A -5(2) . . . . ?
C33A C34A C39A C38A 146.3(16) . . . . ?
Lu2A C34A C39A C38A 54.9(12) . . . . ?
C35A C34A C39A Lu2A -60.4(15) . . . . ?
C33A C34A C39A Lu2A 91.3(14) . . . . ?
C38A C39A C40A C78A -140.0(18) . . . . ?
C34A C39A C40A C78A 0(2) . . . . ?
Lu2A C39A C40A C78A -79.0(17) . . . . ?
C38A C39A C40A C41A -1(2) . . . . ?
C34A C39A C40A C41A 138.3(16) . . . . ?
Lu2A C39A C40A C41A 59.8(16) . . . . ?
C38A C39A C40A Lu2A -61.0(13) . . . . ?
C34A C39A C40A Lu2A 78.5(12) . . . . ?
C39A C40A C41A C72A -150.4(16) . . . . ?
C78A C40A C41A C72A -3.7(17) . . . . ?
Lu2A C40A C41A C72A -102.0(12) . . . . ?
C39A C40A C41A C42A 2(3) . . . . ?
C78A C40A C41A C42A 149.1(16) . . . . ?
Lu2A C40A C41A C42A 50.8(16) . . . . ?
C1A C2A C42A C41A 140(2) . . . . ?
C3A C2A C42A C41A -7(3) . . . . ?
C1A C2A C42A C43A -2(3) . . . . ?
C3A C2A C42A C43A -148.9(17) . . . . ?
C1A C2A C42A Lu2A 57(2) . . . . ?
C3A C2A C42A Lu2A -90.2(16) . . . . ?
C72A C41A C42A C2A 5(3) . . . . ?
C40A C41A C42A C2A -142.9(18) . . . . ?
C72A C41A C42A C43A 144.6(19) . . . . ?
C40A C41A C42A C43A -3(3) . . . . ?
C72A C41A C42A Lu2A 99.4(18) . . . . ?
C40A C41A C42A Lu2A -48.3(15) . . . . ?
C37A C38A C43A C44A -1.7(19) . . . . ?
C39A C38A C43A C44A 142.8(18) . . . . ?
Lu2A C38A C43A C44A 71.3(13) . . . . ?
C37A C38A C43A C42A -146.1(17) . . . . ?
C39A C38A C43A C42A -2(3) . . . . ?
Lu2A C38A C43A C42A -73.1(17) . . . . ?
C37A C38A C43A Lu2A -73.0(12) . . . . ?
C39A C38A C43A Lu2A 71.4(16) . . . . ?
C2A C42A C43A C38A 144(2) . . . . ?
C41A C42A C43A C38A 3(3) . . . . ?
Lu2A C42A C43A C38A 58.3(16) . . . . ?
C2A C42A C43A C44A 5(3) . . . . ?
C41A C42A C43A C44A -137(2) . . . . ?
Lu2A C42A C43A C44A -81.2(17) . . . . ?
C2A C42A C43A Lu2A 86.1(16) . . . . ?
C41A C42A C43A Lu2A -55.5(17) . . . . ?
C38A C43A C44A C45A -151.1(18) . . . . ?
C42A C43A C44A C45A -7(3) . . . . ?
Lu2A C43A C44A C45A -92.8(17) . . . . ?
C38A C43A C44A C49A 1(2) . . . . ?
C42A C43A C44A C49A 144.8(17) . . . . ?
Lu2A C43A C44A C49A 58.8(13) . . . . ?
C38A C43A C44A Lu2A -58.2(12) . . . . ?
C42A C43A C44A Lu2A 86.0(16) . . . . ?
C2A C1A C45A C44A -3(3) . . . . ?
C5A C1A C45A C44A 148(2) . . . . ?
C2A C1A C45A C46A -146(2) . . . . ?
C5A C1A C45A C46A 5(3) . . . . ?
C43A C44A C45A C1A 6(3) . . . . ?
C49A C44A C45A C1A -142.1(19) . . . . ?
Lu2A C44A C45A C1A -64(2) . . . . ?
C43A C44A C45A C46A 150.6(17) . . . . ?
C49A C44A C45A C46A 3(2) . . . . ?
Lu2A C44A C45A C46A 81.2(16) . . . . ?
C1A C45A C46A C47A 141(2) . . . . ?
C44A C45A C46A C47A -4(3) . . . . ?
C1A C45A C46A C67A -2(3) . . . . ?
C44A C45A C46A C67A -146.9(18) . . . . ?
C45A C46A C47A C48A 0(3) . . . . ?
C67A C46A C47A C48A 146.0(16) . . . . ?
C45A C46A C47A C63A -145.7(18) . . . . ?
C67A C46A C47A C63A 0(2) . . . . ?
C46A C47A C48A C51A -145.4(17) . . . . ?
C63A C47A C48A C51A -3(2) . . . . ?
C46A C47A C48A C49A 5(2) . . . . ?
C63A C47A C48A C49A 148.2(16) . . . . ?
C38A C37A C49A C48A 144.6(16) . . . . ?
C36A C37A C49A C48A 2(2) . . . . ?
Lu2A C37A C49A C48A 81.9(15) . . . . ?
C38A C37A C49A C44A -1.8(18) . . . . ?
C36A C37A C49A C44A -144.1(14) . . . . ?
Lu2A C37A C49A C44A -64.4(12) . . . . ?
C38A C37A C49A Lu2A 62.7(10) . . . . ?
C36A C37A C49A Lu2A -79.6(11) . . . . ?
C51A C48A C49A C37A 2(2) . . . . ?
C47A C48A C49A C37A -148.1(16) . . . . ?
C51A C48A C49A C44A 144.3(17) . . . . ?
C47A C48A C49A C44A -6(2) . . . . ?
C51A C48A C49A Lu2A 65.1(15) . . . . ?
C47A C48A C49A Lu2A -85.4(15) . . . . ?
C45A C44A C49A C37A 151.1(17) . . . . ?
C43A C44A C49A C37A 0.8(19) . . . . ?
Lu2A C44A C49A C37A 55.4(10) . . . . ?
C45A C44A C49A C48A 2(3) . . . . ?
C43A C44A C49A C48A -148.3(16) . . . . ?
Lu2A C44A C49A C48A -93.8(15) . . . . ?
C45A C44A C49A Lu2A 95.8(17) . . . . ?
C43A C44A C49A Lu2A -54.6(12) . . . . ?
C35A C36A C50A C51A -140.6(17) . . . . ?
C37A C36A C50A C51A 7(2) . . . . ?
Lu2A C36A C50A C51A -57.4(17) . . . . ?
C35A C36A C50A C54A 3(2) . . . . ?
C37A C36A C50A C54A 150.1(14) . . . . ?
Lu2A C36A C50A C54A 85.8(15) . . . . ?
C49A C48A C51A C52A -148.3(16) . . . . ?
C47A C48A C51A C52A 2(2) . . . . ?
C49A C48A C51A C50A -2(2) . . . . ?
C47A C48A C51A C50A 147.9(14) . . . . ?
C36A C50A C51A C52A 146.6(16) . . . . ?
C54A C50A C51A C52A -0.8(16) . . . . ?
C36A C50A C51A C48A -2(2) . . . . ?
C54A C50A C51A C48A -149.8(13) . . . . ?
C48A C51A C52A C53A 147.4(16) . . . . ?
C50A C51A C52A C53A 0.3(18) . . . . ?
C48A C51A C52A C62A 3(2) . . . . ?
C50A C51A C52A C62A -143.8(16) . . . . ?
C51A C52A C53A C56A -145.5(18) . . . . ?
C62A C52A C53A C56A -1(3) . . . . ?
C51A C52A C53A C54A 0.4(18) . . . . ?
C62A C52A C53A C54A 145.3(16) . . . . ?
C31A C30A C54A C50A 8(2) . . . . ?
C29A C30A C54A C50A -146.4(17) . . . . ?
C31A C30A C54A C53A 141(2) . . . . ?
C29A C30A C54A C53A -13(3) . . . . ?
C51A C50A C54A C30A 143.9(15) . . . . ?
C36A C50A C54A C30A -6(2) . . . . ?
C51A C50A C54A C53A 1.0(14) . . . . ?
C36A C50A C54A C53A -148.7(14) . . . . ?
C52A C53A C54A C30A -140(2) . . . . ?
C56A C53A C54A C30A 11(3) . . . . ?
C52A C53A C54A C50A -0.9(16) . . . . ?
C56A C53A C54A C50A 150.4(15) . . . . ?
C21A C22A C55A C56A 2(3) . . . . ?
C23A C22A C55A C56A 142(2) . . . . ?
Lu1A C22A C55A C56A 80(2) . . . . ?
C21A C22A C55A C29A -145.2(17) . . . . ?
C23A C22A C55A C29A -5(2) . . . . ?
Lu1A C22A C55A C29A -67.4(14) . . . . ?
C21A C22A C55A Lu1A -77.8(14) . . . . ?
C23A C22A C55A Lu1A 62.1(13) . . . . ?
C28A C29A C55A C56A -148(2) . . . . ?
C30A C29A C55A C56A -1(3) . . . . ?
Lu1A C29A C55A C56A -95.1(18) . . . . ?
C28A C29A C55A C22A 3(2) . . . . ?
C30A C29A C55A C22A 149.8(16) . . . . ?
Lu1A C29A C55A C22A 56.0(12) . . . . ?
C28A C29A C55A Lu1A -52.7(17) . . . . ?
C30A C29A C55A Lu1A 93.8(15) . . . . ?
C22A C55A C56A C53A -143(2) . . . . ?
C29A C55A C56A C53A 0(3) . . . . ?
Lu1A C55A C56A C53A -81(2) . . . . ?
C22A C55A C56A C57A 1(3) . . . . ?
C29A C55A C56A C57A 143.3(19) . . . . ?
Lu1A C55A C56A C57A 62.1(19) . . . . ?
C52A C53A C56A C55A 142(2) . . . . ?
C54A C53A C56A C55A -4(3) . . . . ?
C52A C53A C56A C57A -4(2) . . . . ?
C54A C53A C56A C57A -149.8(15) . . . . ?
C55A C56A C57A C61A -146.5(19) . . . . ?
C53A C56A C57A C61A 4(2) . . . . ?
C55A C56A C57A C58A 1(3) . . . . ?
C53A C56A C57A C58A 151.4(16) . . . . ?
C20A C21A C58A C59A -1(3) . . . . ?
C22A C21A C58A C59A 148.0(18) . . . . ?
Lu1A C21A C58A C59A 81.8(18) . . . . ?
C20A C21A C58A C57A -138.7(19) . . . . ?
C22A C21A C58A C57A 10(3) . . . . ?
Lu1A C21A C58A C57A -56(2) . . . . ?
C61A C57A C58A C21A 145.3(18) . . . . ?
C56A C57A C58A C21A -7(3) . . . . ?
C61A C57A C58A C59A 2.5(19) . . . . ?
C56A C57A C58A C59A -149.8(16) . . . . ?
C16A C15A C59A C60A 143.1(18) . . . . ?
C14A C15A C59A C60A -5(2) . . . . ?
C16A C15A C59A C58A 1(3) . . . . ?
C14A C15A C59A C58A -147.1(18) . . . . ?
C21A C58A C59A C15A -1(3) . . . . ?
C57A C58A C59A C15A 143.5(17) . . . . ?
C21A C58A C59A C60A -145.8(17) . . . . ?
C57A C58A C59A C60A -1.6(18) . . . . ?
C15A C59A C60A C65A 1(3) . . . . ?
C58A C59A C60A C65A 147.1(17) . . . . ?
C15A C59A C60A C61A -145.7(16) . . . . ?
C58A C59A C60A C61A 0.3(18) . . . . ?
C58A C57A C61A C62A -148.3(17) . . . . ?
C56A C57A C61A C62A 1(3) . . . . ?
C58A C57A C61A C60A -2.3(19) . . . . ?
C56A C57A C61A C60A 147.3(16) . . . . ?
C65A C60A C61A C62A -1(2) . . . . ?
C59A C60A C61A C62A 146.6(17) . . . . ?
C65A C60A C61A C57A -146.5(16) . . . . ?
C59A C60A C61A C57A 1.2(18) . . . . ?
C57A C61A C62A C63A 148.4(17) . . . . ?
C60A C61A C62A C63A 7(2) . . . . ?
C57A C61A C62A C52A -6(2) . . . . ?
C60A C61A C62A C52A -147.5(17) . . . . ?
C51A C52A C62A C61A 145.8(17) . . . . ?
C53A C52A C62A C61A 6(2) . . . . ?
C51A C52A C62A C63A -8(2) . . . . ?
C53A C52A C62A C63A -147.9(17) . . . . ?
C61A C62A C63A C64A -10(3) . . . . ?
C52A C62A C63A C64A 144.2(19) . . . . ?
C61A C62A C63A C47A -147.1(17) . . . . ?
C52A C62A C63A C47A 7(2) . . . . ?
C46A C47A C63A C62A 143.9(18) . . . . ?
C48A C47A C63A C62A -2(2) . . . . ?
C46A C47A C63A C64A -1(2) . . . . ?
C48A C47A C63A C64A -146.7(16) . . . . ?
C62A C63A C64A C67A -142(2) . . . . ?
C47A C63A C64A C67A 1(2) . . . . ?
C62A C63A C64A C65A 7(3) . . . . ?
C47A C63A C64A C65A 149.3(17) . . . . ?
C67A C64A C65A C66A 0(3) . . . . ?
C63A C64A C65A C66A -147.5(19) . . . . ?
C67A C64A C65A C60A 147.1(19) . . . . ?
C63A C64A C65A C60A 0(2) . . . . ?
C59A C60A C65A C66A 4(3) . . . . ?
C61A C60A C65A C66A 145.8(17) . . . . ?
C59A C60A C65A C64A -144.2(18) . . . . ?
C61A C60A C65A C64A -2(2) . . . . ?
C64A C65A C66A C14A 141(2) . . . . ?
C60A C65A C66A C14A -5(3) . . . . ?
C64A C65A C66A C7A -2(3) . . . . ?
C60A C65A C66A C7A -147.4(19) . . . . ?
C64A C65A C66A Lu3A 59.3(19) . . . . ?
C60A C65A C66A Lu3A -86.4(17) . . . . ?
C13A C14A C66A C65A -147.3(17) . . . . ?
C15A C14A C66A C65A 1(3) . . . . ?
Lu3A C14A C66A C65A -93.5(17) . . . . ?
C13A C14A C66A C7A 1(2) . . . . ?
C15A C14A C66A C7A 148.6(18) . . . . ?
Lu3A C14A C66A C7A 54.4(12) . . . . ?
C13A C14A C66A Lu3A -53.8(12) . . . . ?
C15A C14A C66A Lu3A 94.2(17) . . . . ?
C6A C7A C66A C65A 5(3) . . . . ?
C8A C7A C66A C65A 145.9(17) . . . . ?
Lu3A C7A C66A C65A 81.2(18) . . . . ?
C6A C7A C66A C14A -142.3(18) . . . . ?
C8A C7A C66A C14A -1(2) . . . . ?
Lu3A C7A C66A C14A -65.6(13) . . . . ?
C6A C7A C66A Lu3A -76.6(16) . . . . ?
C8A C7A C66A Lu3A 64.7(11) . . . . ?
C65A C64A C67A C6A -1(3) . . . . ?
C63A C64A C67A C6A 149(2) . . . . ?
C65A C64A C67A C46A -150.5(17) . . . . ?
C63A C64A C67A C46A 0(2) . . . . ?
C7A C6A C67A C64A 4(3) . . . . ?
C5A C6A C67A C64A -142(2) . . . . ?
Lu3A C6A C67A C64A -61(2) . . . . ?
C7A C6A C67A C46A 149(2) . . . . ?
C5A C6A C67A C46A 3(3) . . . . ?
Lu3A C6A C67A C46A 83.0(18) . . . . ?
C47A C46A C67A C64A 0(2) . . . . ?
C45A C46A C67A C64A 149.2(17) . . . . ?
C47A C46A C67A C6A -150.7(18) . . . . ?
C45A C46A C67A C6A -1(3) . . . . ?
C12A C11A C68A C80A 1(2) . . . . ?
C10A C11A C68A C80A 144.3(16) . . . . ?
C12A C11A C68A C69A -143.5(14) . . . . ?
C10A C11A C68A C69A -0.1(16) . . . . ?
C80A C68A C69A C74A 0(2) . . . . ?
C11A C68A C69A C74A 146.7(15) . . . . ?
C80A C68A C69A C70A -148.9(14) . . . . ?
C11A C68A C69A C70A -2.4(16) . . . . ?
C9A C10A C70A C69A 148.5(18) . . . . ?
C11A C10A C70A C69A -4.6(18) . . . . ?
Lu3A C10A C70A C69A 88.1(15) . . . . ?
C9A C10A C70A C71A 0(3) . . . . ?
C11A C10A C70A C71A -153.3(15) . . . . ?
Lu3A C10A C70A C71A -60.5(19) . . . . ?
C74A C69A C70A C10A -143.3(17) . . . . ?
C68A C69A C70A C10A 4.4(17) . . . . ?
C74A C69A C70A C71A 5(3) . . . . ?
C68A C69A C70A C71A 152.4(14) . . . . ?
C4A C3A C71A C70A -3(3) . . . . ?
C2A C3A C71A C70A 139.9(19) . . . . ?
C4A C3A C71A C72A -144.8(18) . . . . ?
C2A C3A C71A C72A -2(3) . . . . ?
C10A C70A C71A C3A 3(2) . . . . ?
C69A C70A C71A C3A -144.2(17) . . . . ?
C10A C70A C71A C72A 146.2(16) . . . . ?
C69A C70A C71A C72A -1(2) . . . . ?
C42A C41A C72A C73A -147.6(18) . . . . ?
C40A C41A C72A C73A 2.9(19) . . . . ?
C42A C41A C72A C71A 0(3) . . . . ?
C40A C41A C72A C71A 150.2(15) . . . . ?
C3A C71A C72A C41A -1(2) . . . . ?
C70A C71A C72A C41A -144.6(16) . . . . ?
C3A C71A C72A C73A 142.7(17) . . . . ?
C70A C71A C72A C73A -1(2) . . . . ?
C41A C72A C73A C74A 145.1(16) . . . . ?
C71A C72A C73A C74A -1(2) . . . . ?
C41A C72A C73A C78A -0.8(19) . . . . ?
C71A C72A C73A C78A -146.5(15) . . . . ?
C70A C69A C74A C73A -6(3) . . . . ?
C68A C69A C74A C73A -147.9(16) . . . . ?
C70A C69A C74A C75A 144.4(17) . . . . ?
C68A C69A C74A C75A 3(2) . . . . ?
C78A C73A C74A C69A 142.4(19) . . . . ?
C72A C73A C74A C69A 4(2) . . . . ?
C78A C73A C74A C75A -10(2) . . . . ?
C72A C73A C74A C75A -148.6(15) . . . . ?
C69A C74A C75A C76A -142.9(18) . . . . ?
C73A C74A C75A C76A 10(2) . . . . ?
C69A C74A C75A C79A -3(2) . . . . ?
C73A C74A C75A C79A 149.8(15) . . . . ?
C74A C75A C76A C26A 146.4(18) . . . . ?
C79A C75A C76A C26A 1(2) . . . . ?
C74A C75A C76A C77A -5(3) . . . . ?
C79A C75A C76A C77A -150.0(15) . . . . ?
C27A C26A C76A C75A -146.2(17) . . . . ?
C25A C26A C76A C75A -2(2) . . . . ?
C27A C26A C76A C77A 5(3) . . . . ?
C25A C26A C76A C77A 148.8(17) . . . . ?
C34A C33A C77A C78A 2(2) . . . . ?
C32A C33A C77A C78A 143.9(18) . . . . ?
C34A C33A C77A C76A -142.4(18) . . . . ?
C32A C33A C77A C76A -1(3) . . . . ?
C75A C76A C77A C33A 145.5(17) . . . . ?
C26A C76A C77A C33A -3(3) . . . . ?
C75A C76A C77A C78A 0(2) . . . . ?
C26A C76A C77A C78A -148.2(18) . . . . ?
C74A C73A C78A C77A 6(3) . . . . ?
C72A C73A C78A C77A 149.4(15) . . . . ?
C74A C73A C78A C40A -145.0(18) . . . . ?
C72A C73A C78A C40A -1.7(18) . . . . ?
C33A C77A C78A C73A -146.2(16) . . . . ?
C76A C77A C78A C73A -1(2) . . . . ?
C33A C77A C78A C40A 3(2) . . . . ?
C76A C77A C78A C40A 148.1(15) . . . . ?
C39A C40A C78A C73A 147.8(16) . . . . ?
C41A C40A C78A C73A 3.3(17) . . . . ?
Lu2A C40A C78A C73A 88.9(13) . . . . ?
C39A C40A C78A C77A -3(2) . . . . ?
C41A C40A C78A C77A -148.0(15) . . . . ?
Lu2A C40A C78A C77A -62.4(16) . . . . ?
C24A C25A C79A C80A -2(3) . . . . ?
C26A C25A C79A C80A -146.4(16) . . . . ?
Lu1A C25A C79A C80A -57.7(19) . . . . ?
C24A C25A C79A C75A 143.5(19) . . . . ?
C26A C25A C79A C75A -1(2) . . . . ?
Lu1A C25A C79A C75A 87.6(15) . . . . ?
C74A C75A C79A C25A -147.4(16) . . . . ?
C76A C75A C79A C25A 0(2) . . . . ?
C74A C75A C79A C80A 0(2) . . . . ?
C76A C75A C79A C80A 147.3(15) . . . . ?
C11A C68A C80A C18A 4(2) . . . . ?
C69A C68A C80A C18A 145.9(14) . . . . ?
C11A C68A C80A C79A -145.0(16) . . . . ?
C69A C68A C80A C79A -3(2) . . . . ?
C17A C18A C80A C68A -6(2) . . . . ?
C19A C18A C80A C68A -149.9(15) . . . . ?
C17A C18A C80A C79A 146.2(16) . . . . ?
C19A C18A C80A C79A 2(2) . . . . ?
C25A C79A C80A C68A 146.5(18) . . . . ?
C75A C79A C80A C68A 3(2) . . . . ?
C25A C79A C80A C18A -3(2) . . . . ?
C75A C79A C80A C18A -146.7(15) . . . . ?
C4P N1P C1P C20P -177.3(13) . . . . ?
Ni1P N1P C1P C20P 0.9(18) . . . . ?
C4P N1P C1P C2P 1.9(13) . . . . ?
Ni1P N1P C1P C2P -179.9(8) . . . . ?
C20P C1P C2P C3P 178.1(13) . . . . ?
N1P C1P C2P C3P -1.0(14) . . . . ?
C20P C1P C2P C21P 3(2) . . . . ?
N1P C1P C2P C21P -176.3(12) . . . . ?
C1P C2P C3P C4P -0.3(14) . . . . ?
C21P C2P C3P C4P 174.8(13) . . . . ?
C1P C2P C3P C23P -179.2(12) . . . . ?
C21P C2P C3P C23P -4(2) . . . . ?
C1P N1P C4P C5P 178.4(12) . . . . ?
Ni1P N1P C4P C5P 0.3(18) . . . . ?
C1P N1P C4P C3P -2.1(13) . . . . ?
Ni1P N1P C4P C3P 179.8(8) . . . . ?
C2P C3P C4P C5P -179.0(12) . . . . ?
C23P C3P C4P C5P 0(2) . . . . ?
C2P C3P C4P N1P 1.5(14) . . . . ?
C23P C3P C4P N1P -179.6(11) . . . . ?
N1P C4P C5P C6P -3(2) . . . . ?
C3P C4P C5P C6P 177.2(11) . . . . ?
C9P N2P C6P C7P 3.1(13) . . . . ?
Ni1P N2P C6P C7P 178.8(8) . . . . ?
C9P N2P C6P C5P -179.5(11) . . . . ?
Ni1P N2P C6P C5P -3.8(16) . . . . ?
C4P C5P C6P C7P -177.9(13) . . . . ?
C4P C5P C6P N2P 5.1(19) . . . . ?
N2P C6P C7P C8P -4.4(14) . . . . ?
C5P C6P C7P C8P 178.3(11) . . . . ?
N2P C6P C7P C25P -174.7(10) . . . . ?
C5P C6P C7P C25P 8(2) . . . . ?
C6P C7P C8P C9P 3.6(14) . . . . ?
C25P C7P C8P C9P 173.5(12) . . . . ?
C6P C7P C8P C27P -176.5(13) . . . . ?
C25P C7P C8P C27P -7(2) . . . . ?
C6P N2P C9P C10P -179.3(12) . . . . ?
Ni1P N2P C9P C10P 4.9(18) . . . . ?
C6P N2P C9P C8P -0.6(14) . . . . ?
Ni1P N2P C9P C8P -176.4(8) . . . . ?
C7P C8P C9P N2P -1.9(15) . . . . ?
C27P C8P C9P N2P 178.2(12) . . . . ?
C7P C8P C9P C10P 176.7(12) . . . . ?
C27P C8P C9P C10P -3(2) . . . . ?
N2P C9P C10P C11P -5(2) . . . . ?
C8P C9P C10P C11P 176.4(13) . . . . ?
C9P C10P C11P N3P 3(2) . . . . ?
C9P C10P C11P C12P -175.4(12) . . . . ?
C14P N3P C11P C10P -178.8(13) . . . . ?
Ni1P N3P C11P C10P -1.1(18) . . . . ?
C14P N3P C11P C12P -0.1(13) . . . . ?
Ni1P N3P C11P C12P 177.6(8) . . . . ?
C10P C11P C12P C13P 177.2(12) . . . . ?
N3P C11P C12P C13P -1.5(14) . . . . ?
C10P C11P C12P C29P 2(2) . . . . ?
N3P C11P C12P C29P -177.0(12) . . . . ?
C11P C12P C13P C14P 2.4(14) . . . . ?
C29P C12P C13P C14P 177.6(14) . . . . ?
C11P C12P C13P C31P 178.6(12) . . . . ?
C29P C12P C13P C31P -6(2) . . . . ?
C11P N3P C14P C15P 178.9(12) . . . . ?
Ni1P N3P C14P C15P 1.2(17) . . . . ?
C11P N3P C14P C13P 1.7(13) . . . . ?
Ni1P N3P C14P C13P -176.0(8) . . . . ?
C12P C13P C14P C15P -179.9(13) . . . . ?
C31P C13P C14P C15P 4(2) . . . . ?
C12P C13P C14P N3P -2.7(14) . . . . ?
C31P C13P C14P N3P -179.0(11) . . . . ?
N3P C14P C15P C16P -2(2) . . . . ?
C13P C14P C15P C16P 175.1(12) . . . . ?
C14P C15P C16P C17P -175.1(14) . . . . ?
C14P C15P C16P N4P 1(2) . . . . ?
C19P N4P C16P C15P -178.2(12) . . . . ?
Ni1P N4P C16P C15P 0.8(18) . . . . ?
C19P N4P C16P C17P -1.9(15) . . . . ?
Ni1P N4P C16P C17P 177.1(10) . . . . ?
C15P C16P C17P C18P 176.5(13) . . . . ?
N4P C16P C17P C18P 0.5(17) . . . . ?
C15P C16P C17P C33P -3(2) . . . . ?
N4P C16P C17P C33P -178.8(12) . . . . ?
C16P C17P C18P C19P 1.1(16) . . . . ?
C33P C17P C18P C19P -179.6(14) . . . . ?
C16P C17P C18P C35P -176.5(16) . . . . ?
C33P C17P C18P C35P 3(3) . . . . ?
C16P N4P C19P C20P 177.7(13) . . . . ?
Ni1P N4P C19P C20P -1(2) . . . . ?
C16P N4P C19P C18P 2.7(15) . . . . ?
Ni1P N4P C19P C18P -176.4(10) . . . . ?
C17P C18P C19P N4P -2.5(17) . . . . ?
C35P C18P C19P N4P 175.2(15) . . . . ?
C17P C18P C19P C20P -177.6(13) . . . . ?
C35P C18P C19P C20P 0(2) . . . . ?
N1P C1P C20P C19P -3(2) . . . . ?
C2P C1P C20P C19P 177.8(12) . . . . ?
N4P C19P C20P C1P 3(2) . . . . ?
C18P C19P C20P C1P 177.9(14) . . . . ?
C3P C2P C21P C22P -89.8(18) . . . . ?
C1P C2P C21P C22P 84.4(17) . . . . ?
C2P C3P C23P C24P 92.9(18) . . . . ?
C4P C3P C23P C24P -85.8(17) . . . . ?
C8P C7P C25P C26P -90.5(17) . . . . ?
C6P C7P C25P C26P 77.8(17) . . . . ?
C7P C8P C27P C28P 101.0(15) . . . . ?
C9P C8P C27P C28P -79.2(17) . . . . ?
C13P C12P C29P C30P -101.3(16) . . . . ?
C11P C12P C29P C30P 73.0(16) . . . . ?
C12P C13P C31P C32P 103.7(16) . . . . ?
C14P C13P C31P C32P -80.8(15) . . . . ?
C18P C17P C33P C34P -100.2(17) . . . . ?
C16P C17P C33P C34P 78.9(18) . . . . ?
C17P C18P C35P C36P 94.7(19) . . . . ?
C19P C18P C35P C36P -83(2) . . . . ?
C6S C1S C2S C3S -1(3) . . . . ?
C1S C2S C3S C4S 2(3) . . . . ?
C2S C3S C4S C5S -3(3) . . . . ?
C3S C4S C5S C6S 3(3) . . . . ?
C4S C5S C6S C1S -1(3) . . . . ?
C2S C1S C6S C5S 0(3) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         2.968
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.290

####################################################################### 
# 
# 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_ho2lun@c80-280k
_database_code_depnum_ccdc_archive 'CCDC 1947208'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-280k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_ho2lun@c80-280k     
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-280k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_vrf_PLAT973_ho2lun@c80-280k     
;
PROBLEM: Calcd Positive Resid. Density
RESPONSE: This is caused by the heavy disorder of the fullerene molecules
at high temperature
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.810(3)
_cell_length_b                   15.500(3)
_cell_length_c                   17.940(4)
_cell_angle_alpha                81.15(3)
_cell_angle_beta                 73.94(3)
_cell_angle_gamma                86.15(3)
_cell_volume                     3909.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    59952
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59952
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.501
_diffrn_reflns_theta_max         36.059
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             15466
_reflns_number_gt                10338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15466
_refine_ls_number_parameters     1309
_refine_ls_number_restraints     1210
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1462
_refine_ls_wR_factor_ref         0.4549
_refine_ls_wR_factor_gt          0.4180
_refine_ls_goodness_of_fit_ref   1.868
_refine_ls_restrained_S_all      2.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5111(6) 0.0997(4) 0.2091(6) 0.180(2) Uani 0.2289(17) 1 d . U P A 11
Ho1 Ho 0.3308(3) 0.2364(5) 0.1995(4) 0.1243(16) Uani 0.2289(17) 1 d . U P A 11
Ho2 Ho 0.4513(4) 0.2339(5) 0.3417(2) 0.1092(14) Uani 0.2289(17) 1 d . U P A 11
N1 N 0.4473(4) 0.2075(4) 0.2372(4) 0.0425(14) Uani 1 1 d . . . A 11
Lu2 Lu 0.5589(5) 0.1312(6) 0.2326(5) 0.196(2) Uani 0.2775(18) 1 d . U P B 2
Ho3 Ho 0.3706(5) 0.2873(5) 0.1749(3) 0.1244(16) Uani 0.2775(18) 1 d . U P B 2
Ho4 Ho 0.3943(4) 0.2032(3) 0.35298(14) 0.1081(11) Uani 0.2775(18) 1 d . U P B 2
Ho5 Ho 0.4228(6) 0.2781(5) 0.3215(4) 0.159(3) Uani 0.225(3) 1 d . U P C 3
Ho8 Ho 0.4078(8) 0.2529(9) 0.1442(6) 0.154(3) Uani 0.132(3) 1 d . U P C 3
Ho6 Ho 0.4172(7) 0.3228(4) 0.1845(5) 0.152(3) Uani 0.169(3) 1 d . U P D 4
Ho7 Ho 0.3579(5) 0.1593(5) 0.3374(4) 0.144(2) Uani 0.183(3) 1 d . U P D 4
Lu3 Lu 0.5627(2) 0.1487(3) 0.1729(2) 0.1654(12) Uani 0.493(2) 1 d . U P D 4
Ho9 Ho 0.3528(8) 0.1747(9) 0.1850(7) 0.130(3) Uani 0.095(2) 1 d . U P E 5
Ho10 Ho 0.4332(7) 0.3342(6) 0.2495(7) 0.109(4) Uiso 0.085(2) 1 d . . P F 6
Ho11 Ho 0.3157(10) 0.1757(10) 0.2500(10) 0.159(5) Uiso 0.098(3) 1 d . . P F 6
C1A C 0.2239(13) 0.3485(12) 0.3419(12) 0.150(4) Uani 1 1 d D U . G 1
C2A C 0.2003(14) 0.2705(14) 0.3941(12) 0.155(4) Uani 1 1 d D U . G 1
C3A C 0.1689(13) 0.2016(14) 0.3547(13) 0.147(4) Uani 1 1 d D U . G 1
C4A C 0.1636(12) 0.2479(13) 0.2778(12) 0.148(4) Uani 1 1 d D U . G 1
C5A C 0.1940(15) 0.3394(13) 0.2700(12) 0.160(4) Uani 1 1 d D U . G 1
C6A C 0.2379(14) 0.3820(12) 0.2009(13) 0.159(4) Uani 1 1 d D U . G 1
C7A C 0.2536(12) 0.3424(11) 0.1330(10) 0.153(4) Uani 1 1 d D U . G 1
C8A C 0.2277(12) 0.2551(13) 0.1359(10) 0.142(3) Uani 1 1 d D U . G 1
C9A C 0.1836(12) 0.2071(13) 0.2099(14) 0.144(4) Uani 1 1 d D U . G 1
C10A C 0.1947(13) 0.1214(14) 0.2295(14) 0.150(4) Uani 1 1 d D U . G 1
C11A C 0.2622(14) 0.0791(13) 0.1631(12) 0.144(3) Uani 1 1 d D U . G 1
C12A C 0.3117(17) 0.1304(16) 0.0915(13) 0.142(3) Uani 1 1 d . U . G 1
C13A C 0.2969(15) 0.2149(14) 0.0759(12) 0.145(3) Uani 1 1 d D U . G 1
C14A C 0.3652(15) 0.2776(15) 0.0346(10) 0.148(4) Uani 1 1 d D U . G 1
C15A C 0.4748(19) 0.2481(17) 0.0031(9) 0.140(4) Uani 1 1 d . U . G 1
C16A C 0.4903(19) 0.1626(16) 0.0131(10) 0.139(4) Uani 1 1 d . U . G 1
C17A C 0.4107(18) 0.1002(15) 0.0551(11) 0.140(3) Uani 1 1 d . U . G 1
C18A C 0.4411(16) 0.0254(12) 0.0982(11) 0.145(4) Uani 1 1 d D U . G 1
C19A C 0.5418(15) 0.0413(12) 0.0774(11) 0.152(4) Uani 1 1 d D U . G 1
C20A C 0.5667(17) 0.1233(15) 0.0243(11) 0.145(4) Uani 1 1 d D U . G 1
C21A C 0.6395(17) 0.1762(15) 0.0241(13) 0.160(4) Uani 1 1 d D U . G 1
C22A C 0.6968(15) 0.1447(14) 0.0741(13) 0.165(4) Uani 1 1 d D U . G 1
C23A C 0.6803(13) 0.0603(12) 0.1238(11) 0.154(4) Uani 1 1 d D U . G 1
C24A C 0.5995(14) 0.0108(12) 0.1275(11) 0.164(4) Uani 1 1 d D U . G 1
C25A C 0.5491(14) -0.0442(10) 0.2043(13) 0.156(4) Uani 1 1 d D U . G 1
C26A C 0.5727(15) -0.0323(11) 0.2778(12) 0.160(4) Uani 1 1 d D U . G 1
C27A C 0.6519(13) 0.0291(13) 0.2744(12) 0.158(4) Uani 1 1 d D U . G 1
C28A C 0.7029(13) 0.0706(13) 0.2075(13) 0.163(4) Uani 1 1 d D U . G 1
C29A C 0.7312(12) 0.1642(14) 0.1991(13) 0.152(4) Uani 1 1 d D U . G 1
C30A C 0.7035(13) 0.2128(17) 0.2709(15) 0.142(4) Uani 1 1 d . U . G 1
C31A C 0.6622(13) 0.1577(15) 0.3375(13) 0.136(3) Uani 1 1 d . U . G 1
C32A C 0.6365(13) 0.0709(13) 0.3372(13) 0.147(4) Uani 1 1 d D U . G 1
C33A C 0.5484(13) 0.0595(12) 0.4042(9) 0.148(4) Uani 1 1 d D U . G 1
C34A C 0.5215(15) 0.1374(14) 0.4404(11) 0.140(3) Uani 1 1 d D U . G 1
C35A C 0.5917(15) 0.1972(16) 0.4022(12) 0.139(3) Uani 1 1 d . U . G 1
C36A C 0.5804(16) 0.2865(15) 0.3823(12) 0.139(3) Uani 1 1 d . U . G 1
C37A C 0.4823(17) 0.3176(15) 0.4209(11) 0.137(3) Uani 1 1 d . U . G 1
C38A C 0.4061(17) 0.2433(15) 0.4664(10) 0.137(3) Uani 1 1 d . U . G 1
C39A C 0.4195(18) 0.1617(14) 0.4709(11) 0.144(4) Uani 1 1 d D U . G 1
C40A C 0.3583(15) 0.1045(16) 0.4670(11) 0.150(4) Uani 1 1 d D U . G 1
C41A C 0.2629(17) 0.1377(17) 0.4552(13) 0.153(4) Uani 1 1 d . U . G 1
C42A C 0.2517(17) 0.2444(15) 0.4499(12) 0.153(4) Uani 1 1 d D U . G 1
C43A C 0.3172(16) 0.2909(14) 0.4529(10) 0.136(4) Uani 1 1 d D U . G 1
C44A C 0.3439(14) 0.3738(12) 0.3986(10) 0.145(4) Uani 1 1 d D U . G 1
C45A C 0.2976(13) 0.4005(11) 0.3478(13) 0.156(4) Uani 1 1 d D U . G 1
C46A C 0.3483(14) 0.4541(11) 0.2721(11) 0.153(4) Uani 1 1 d D U . G 1
C47A C 0.4387(15) 0.4669(10) 0.2508(11) 0.148(4) Uani 1 1 d D U . G 1
C48A C 0.4982(15) 0.4278(12) 0.3091(14) 0.145(4) Uani 1 1 d D U . G 1
C49A C 0.4547(15) 0.3922(13) 0.3769(11) 0.140(4) Uani 1 1 d D U . G 1
C50A C 0.6284(13) 0.3379(13) 0.3100(12) 0.142(3) Uani 1 1 d D U . G 1
C51A C 0.5869(14) 0.4081(11) 0.2678(13) 0.145(4) Uani 1 1 d D U . G 1
C52A C 0.6243(14) 0.4112(11) 0.1910(11) 0.151(4) Uani 1 1 d D U . G 1
C53A C 0.6906(12) 0.3390(14) 0.1780(12) 0.155(4) Uani 1 1 d D U . G 1
C54A C 0.6956(12) 0.2927(14) 0.2479(14) 0.148(4) Uani 1 1 d D U . G 1
C55A C 0.7248(14) 0.2157(15) 0.1162(13) 0.160(4) Uani 1 1 d D U . G 1
C56A C 0.7005(13) 0.3024(14) 0.1165(15) 0.159(4) Uani 1 1 d D U . G 1
C57A C 0.6509(16) 0.3348(15) 0.0603(11) 0.160(4) Uani 1 1 d D U . G 1
C58A C 0.6233(18) 0.2749(17) 0.0198(12) 0.154(4) Uani 1 1 d . U . G 1
C59A C 0.5317(19) 0.3058(17) 0.0058(10) 0.147(4) Uani 1 1 d . U . G 1
C60A C 0.5065(17) 0.3878(13) 0.0381(10) 0.155(4) Uani 1 1 d D U . G 1
C61A C 0.5880(13) 0.3996(13) 0.0747(11) 0.159(4) Uani 1 1 d D U . G 1
C62A C 0.5650(14) 0.4379(11) 0.1407(13) 0.159(4) Uani 1 1 d D U . G 1
C63A C 0.4744(15) 0.4709(10) 0.1706(11) 0.155(4) Uani 1 1 d D U . G 1
C64A C 0.3941(13) 0.4567(10) 0.1425(11) 0.158(4) Uani 1 1 d D U . G 1
C65A C 0.4119(14) 0.4077(13) 0.0756(11) 0.162(4) Uani 1 1 d D U . G 1
C66A C 0.3410(15) 0.3587(12) 0.0701(10) 0.156(4) Uani 1 1 d D U . G 1
C67A C 0.3155(14) 0.4433(11) 0.2051(11) 0.157(4) Uani 1 1 d D U . G 1
C68A C 0.1872(12) 0.1159(14) 0.3578(14) 0.151(4) Uani 1 1 d D U . G 1
C69A C 0.2401(15) 0.0816(15) 0.4134(11) 0.153(4) Uani 1 1 d D U . G 1
C70A C 0.3019(15) 0.0187(14) 0.3995(12) 0.155(4) Uani 1 1 d D U . G 1
C71A C 0.3234(14) -0.0220(11) 0.3334(11) 0.156(4) Uani 1 1 d D U . G 1
C72A C 0.2682(11) 0.0058(10) 0.2822(10) 0.149(4) Uani 1 1 d D U . G 1
C73A C 0.2010(12) 0.0744(13) 0.2961(12) 0.152(4) Uani 1 1 d D U . G 1
C74A C 0.3071(13) 0.0085(10) 0.2022(11) 0.147(4) Uani 1 1 d D U . G 1
C75A C 0.3947(14) -0.0203(10) 0.1733(11) 0.144(4) Uani 1 1 d D U . G 1
C76A C 0.4522(14) -0.0536(9) 0.2264(12) 0.147(4) Uani 1 1 d D U . G 1
C77A C 0.4092(16) -0.0528(9) 0.3090(12) 0.148(4) Uani 1 1 d D U . G 1
C78A C 0.4983(15) -0.0404(10) 0.3337(13) 0.154(4) Uani 1 1 d D U . G 1
C79A C 0.4805(15) 0.0089(11) 0.3994(11) 0.159(4) Uani 1 1 d D U . G 1
C80A C 0.3900(16) 0.0236(13) 0.4315(12) 0.155(4) Uani 1 1 d D U . G 1
Ni1P Ni 0.07529(6) 0.45786(5) 0.41959(5) 0.0347(3) Uani 1 1 d . . . H 1
N1P N 0.0405(4) 0.4801(4) 0.3206(4) 0.0412(14) Uani 1 1 d . . . H 1
N2P N -0.0011(4) 0.3531(3) 0.4513(4) 0.0365(13) Uani 1 1 d . . . H 1
N3P N 0.1148(4) 0.4321(4) 0.5168(4) 0.0395(13) Uani 1 1 d . . . H 1
N4P N 0.1570(4) 0.5604(3) 0.3862(4) 0.0407(14) Uani 1 1 d . . . H 1
C1P C 0.1303(6) 0.6102(5) 0.2591(5) 0.053(2) Uani 1 1 d . . . H 1
H1P H 0.145180 0.652088 0.214815 0.064 Uiso 1 1 calc R U . H 1
C2P C 0.0692(5) 0.5471(5) 0.2606(5) 0.0443(17) Uani 1 1 d . . . H 1
C3P C 0.0279(6) 0.5393(6) 0.1961(5) 0.0516(19) Uani 1 1 d . . . H 1
C4P C -0.0267(6) 0.4700(5) 0.2186(5) 0.0519(19) Uani 1 1 d . . . H 1
C5P C -0.0646(5) 0.3598(5) 0.3386(5) 0.0416(16) Uani 1 1 d . . . H 1
H5P H -0.105730 0.334667 0.317767 0.050 Uiso 1 1 calc R U . H 1
C6P C -0.0543(5) 0.3207(4) 0.4098(4) 0.0383(15) Uani 1 1 d . . . H 1
C7P C -0.0975(5) 0.2407(4) 0.4511(5) 0.0422(16) Uani 1 1 d . . . H 1
C8P C -0.0716(5) 0.2237(4) 0.5188(5) 0.0464(18) Uani 1 1 d . . . H 1
C9P C -0.0106(5) 0.2941(4) 0.5172(4) 0.0390(16) Uani 1 1 d . . . H 1
C10P C 0.0321(5) 0.2990(5) 0.5756(4) 0.0439(17) Uani 1 1 d . . . H 1
H10P H 0.019495 0.255335 0.618581 0.053 Uiso 1 1 calc R U . H 1
C11P C 0.0910(6) 0.3624(4) 0.5752(4) 0.0415(16) Uani 1 1 d . . . H 1
C12P C 0.1416(5) 0.3631(5) 0.6343(5) 0.0443(17) Uani 1 1 d . . . H 1
C13P C 0.1937(6) 0.4344(5) 0.6122(5) 0.0441(17) Uani 1 1 d . . . H 1
C14P C 0.1780(5) 0.4775(4) 0.5395(4) 0.0405(16) Uani 1 1 d . . . H 1
C15P C 0.2193(5) 0.5524(5) 0.4994(5) 0.0461(17) Uani 1 1 d . . . H 1
H15P H 0.256475 0.580171 0.522150 0.055 Uiso 1 1 calc R U . H 1
C16P C 0.2098(5) 0.5904(4) 0.4268(5) 0.0411(16) Uani 1 1 d . . . H 1
C17P C 0.2596(6) 0.6675(5) 0.3836(6) 0.053(2) Uani 1 1 d . . . H 1
C18P C 0.2355(6) 0.6842(5) 0.3154(6) 0.054(2) Uani 1 1 d . . . H 1
C19P C 0.1706(5) 0.6165(4) 0.3170(5) 0.0479(19) Uani 1 1 d . . . H 1
C20P C -0.0191(5) 0.4330(5) 0.2956(5) 0.0442(17) Uani 1 1 d . . . H 1
C21P C 0.0482(8) 0.6001(8) 0.1206(6) 0.079(3) Uani 1 1 d . . . H 1
H21A H 0.056865 0.658398 0.130439 0.095 Uiso 1 1 calc R U . H 1
H21B H -0.004975 0.602530 0.098585 0.095 Uiso 1 1 calc R U . H 1
C22P C 0.1397(12) 0.5693(14) 0.0596(9) 0.131(7) Uani 1 1 d . . . H 1
H22A H 0.151104 0.609386 0.011721 0.196 Uiso 1 1 calc R U . H 1
H22B H 0.192588 0.567780 0.080934 0.196 Uiso 1 1 calc R U . H 1
H22C H 0.130823 0.511979 0.049119 0.196 Uiso 1 1 calc R U . H 1
C23P C -0.0809(7) 0.4301(7) 0.1733(6) 0.063(2) Uani 1 1 d . . . H 1
H23A H -0.141517 0.412774 0.208265 0.076 Uiso 1 1 calc R U . H 1
H23B H -0.092306 0.474451 0.132236 0.076 Uiso 1 1 calc R U . H 1
C24P C -0.0346(9) 0.3536(9) 0.1372(8) 0.084(3) Uani 1 1 d . . . H 1
H24A H -0.073792 0.332540 0.109672 0.127 Uiso 1 1 calc R U . H 1
H24B H 0.024779 0.370168 0.101116 0.127 Uiso 1 1 calc R U . H 1
H24C H -0.024530 0.308368 0.177297 0.127 Uiso 1 1 calc R U . H 1
C25P C -0.1579(6) 0.1875(5) 0.4225(6) 0.054(2) Uani 1 1 d . . . H 1
H25A H -0.199646 0.226212 0.398785 0.065 Uiso 1 1 calc R U . H 1
H25B H -0.196332 0.150279 0.466748 0.065 Uiso 1 1 calc R U . H 1
C26P C -0.1006(10) 0.1308(7) 0.3627(10) 0.105(5) Uani 1 1 d . . . H 1
H26A H -0.142363 0.097859 0.346131 0.157 Uiso 1 1 calc R U . H 1
H26B H -0.063379 0.167327 0.318218 0.157 Uiso 1 1 calc R U . H 1
H26C H -0.060065 0.091401 0.386175 0.157 Uiso 1 1 calc R U . H 1
C27P C -0.0946(6) 0.1481(5) 0.5838(6) 0.057(2) Uani 1 1 d . . . H 1
H27A H -0.150173 0.120149 0.581212 0.069 Uiso 1 1 calc R U . H 1
H27B H -0.108909 0.169733 0.633803 0.069 Uiso 1 1 calc R U . H 1
C28P C -0.0144(9) 0.0810(6) 0.5790(7) 0.077(3) Uani 1 1 d . . . H 1
H28A H -0.032001 0.034075 0.621377 0.115 Uiso 1 1 calc R U . H 1
H28B H -0.000855 0.058550 0.530004 0.115 Uiso 1 1 calc R U . H 1
H28C H 0.040393 0.108115 0.582574 0.115 Uiso 1 1 calc R U . H 1
C29P C 0.1370(7) 0.2932(6) 0.7009(6) 0.060(2) Uani 1 1 d . . . H 1
H29A H 0.072666 0.274250 0.721289 0.072 Uiso 1 1 calc R U . H 1
H29B H 0.153488 0.317347 0.742043 0.072 Uiso 1 1 calc R U . H 1
C30P C 0.1991(10) 0.2157(7) 0.6824(7) 0.087(4) Uani 1 1 d . . . H 1
H30A H 0.191662 0.173687 0.728880 0.130 Uiso 1 1 calc R U . H 1
H30B H 0.182336 0.189983 0.642860 0.130 Uiso 1 1 calc R U . H 1
H30C H 0.263315 0.233163 0.663655 0.130 Uiso 1 1 calc R U . H 1
C31P C 0.2620(7) 0.4637(6) 0.6516(6) 0.061(2) Uani 1 1 d . . . H 1
H31A H 0.259673 0.527003 0.646515 0.074 Uiso 1 1 calc R U . H 1
H31B H 0.242872 0.441222 0.707025 0.074 Uiso 1 1 calc R U . H 1
C32P C 0.3602(7) 0.4335(8) 0.6174(8) 0.082(3) Uani 1 1 d . . . H 1
H32A H 0.400985 0.453500 0.644116 0.123 Uiso 1 1 calc R U . H 1
H32B H 0.363118 0.370800 0.623270 0.123 Uiso 1 1 calc R U . H 1
H32C H 0.379914 0.456555 0.562778 0.123 Uiso 1 1 calc R U . H 1
C33P C 0.3266(6) 0.7167(5) 0.4100(6) 0.057(2) Uani 1 1 d . . . H 1
H33A H 0.304813 0.715415 0.466399 0.069 Uiso 1 1 calc R U . H 1
H33B H 0.326898 0.777221 0.386052 0.069 Uiso 1 1 calc R U . H 1
C34P C 0.4253(8) 0.6790(10) 0.3890(10) 0.097(4) Uani 1 1 d . . . H 1
H34A H 0.465476 0.712290 0.406949 0.146 Uiso 1 1 calc R U . H 1
H34B H 0.425698 0.619394 0.413511 0.146 Uiso 1 1 calc R U . H 1
H34C H 0.447777 0.681185 0.333184 0.146 Uiso 1 1 calc R U . H 1
C35P C 0.2681(8) 0.7545(6) 0.2501(6) 0.067(3) Uani 1 1 d . . . H 1
H35A H 0.282042 0.805106 0.270285 0.080 Uiso 1 1 calc R U . H 1
H35B H 0.218449 0.771173 0.224579 0.080 Uiso 1 1 calc R U . H 1
C36P C 0.3562(17) 0.7258(11) 0.1899(9) 0.138(8) Uani 1 1 d . . . H 1
H36A H 0.375748 0.773047 0.148064 0.207 Uiso 1 1 calc R U . H 1
H36B H 0.405773 0.710243 0.214824 0.207 Uiso 1 1 calc R U . H 1
H36C H 0.342243 0.676344 0.169163 0.207 Uiso 1 1 calc R U . H 1
C1S C 0.2685(7) 0.3816(4) -0.1133(6) 0.095(4) Uani 1 1 d G . . I 1
H1S H 0.272751 0.440540 -0.110579 0.114 Uiso 1 1 calc R U . I 1
C2S C 0.3418(6) 0.3385(7) -0.1614(6) 0.104(4) Uani 1 1 d G . . I 1
H2S H 0.395150 0.368630 -0.190902 0.124 Uiso 1 1 calc R U . I 1
C3S C 0.3354(9) 0.2504(7) -0.1654(7) 0.127(6) Uani 1 1 d G . . I 1
H3S H 0.384441 0.221529 -0.197638 0.152 Uiso 1 1 calc R U . I 1
C4S C 0.2556(10) 0.2053(5) -0.1214(8) 0.140(7) Uani 1 1 d G . . I 1
H4S H 0.251334 0.146338 -0.124053 0.168 Uiso 1 1 calc R U . I 1
C5S C 0.1823(8) 0.2484(6) -0.0732(7) 0.118(6) Uani 1 1 d G . . I 1
H5S H 0.128934 0.218247 -0.043731 0.141 Uiso 1 1 calc R U . I 1
C6S C 0.1887(6) 0.3365(6) -0.0692(6) 0.109(5) Uani 1 1 d G . . I 1
H6S H 0.139641 0.365348 -0.036993 0.130 Uiso 1 1 calc R U . I 1
C7S C -0.011(2) -0.032(2) 0.2012(13) 0.298(13) Uani 1 1 d G U . J 1
H7S H -0.051199 -0.038390 0.251514 0.358 Uiso 1 1 calc R U . J 1
C8S C -0.010(2) 0.047(2) 0.152(2) 0.296(13) Uani 1 1 d G U . J 1
H8S H -0.049714 0.093074 0.169519 0.355 Uiso 1 1 calc R U . J 1
C9S C 0.051(2) 0.0571(19) 0.0769(18) 0.306(13) Uani 1 1 d G U . J 1
H9S H 0.051241 0.109787 0.044009 0.367 Uiso 1 1 calc R U . J 1
C10S C 0.110(2) -0.012(2) 0.0508(12) 0.300(14) Uani 1 1 d G U . J 1
H10S H 0.150714 -0.004965 0.000494 0.360 Uiso 1 1 calc R U . J 1
C11S C 0.109(2) -0.090(2) 0.0999(19) 0.299(13) Uani 1 1 d G U . J 1
H11S H 0.149231 -0.136430 0.082488 0.359 Uiso 1 1 calc R U . J 1
C12S C 0.049(2) -0.1004(19) 0.1751(17) 0.304(14) Uani 1 1 d G U . J 1
H12S H 0.048276 -0.153144 0.207998 0.365 Uiso 1 1 calc R U . J 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 N1 1.930(7) . ?
Lu1 Ho2 3.299(8) . ?
Lu1 Ho1 3.321(8) . ?
Ho1 N1 2.020(6) . ?
Ho1 Ho2 3.489(6) . ?
Ho2 N1 1.998(7) . ?
Lu2 Ho4 3.052(8) . ?
Lu2 Ho3 3.824(6) . ?
Ho3 Ho4 3.362(5) . ?
Ho5 Ho8 3.333(11) . ?
Ho6 Lu3 3.334(7) . ?
Ho6 Ho7 3.398(7) . ?
Ho7 Lu3 3.615(6) . ?
Ho10 Ho11 3.102(17) . ?
C1A C2A 1.41(2) . ?
C1A C45A 1.44(3) . ?
C1A C5A 1.50(2) . ?
C2A C42A 1.41(3) . ?
C2A C3A 1.53(2) . ?
C3A C68A 1.33(3) . ?
C3A C4A 1.47(2) . ?
C4A C9A 1.41(3) . ?
C4A C5A 1.49(2) . ?
C5A C6A 1.32(3) . ?
C6A C7A 1.40(3) . ?
C6A C67A 1.57(3) . ?
C7A C8A 1.42(2) . ?
C7A C66A 1.47(2) . ?
C8A C9A 1.42(3) . ?
C8A C13A 1.45(2) . ?
C9A C10A 1.33(3) . ?
C10A C73A 1.32(2) . ?
C10A C11A 1.53(2) . ?
C11A C74A 1.43(2) . ?
C11A C12A 1.44(3) . ?
C12A C13A 1.31(3) . ?
C12A C17A 1.51(3) . ?
C13A C14A 1.42(2) . ?
C14A C66A 1.47(2) . ?
C14A C15A 1.62(3) . ?
C15A C59A 1.29(3) . ?
C15A C16A 1.32(3) . ?
C16A C20A 1.30(3) . ?
C16A C17A 1.53(3) . ?
C17A C18A 1.41(3) . ?
C18A C75A 1.43(3) . ?
C18A C19A 1.46(3) . ?
C19A C24A 1.42(3) . ?
C19A C20A 1.47(3) . ?
C20A C21A 1.40(3) . ?
C21A C22A 1.41(3) . ?
C21A C58A 1.53(3) . ?
C22A C23A 1.46(2) . ?
C22A C55A 1.57(3) . ?
C23A C24A 1.44(3) . ?
C23A C28A 1.66(2) . ?
C24A C25A 1.53(3) . ?
C25A C76A 1.39(3) . ?
C25A C26A 1.49(3) . ?
C26A C78A 1.27(3) . ?
C26A C27A 1.54(3) . ?
C27A C28A 1.32(3) . ?
C27A C32A 1.34(3) . ?
C28A C29A 1.51(2) . ?
C29A C30A 1.54(3) . ?
C29A C55A 1.60(3) . ?
C30A C54A 1.25(3) . ?
C30A C31A 1.37(3) . ?
C31A C32A 1.42(3) . ?
C31A C35A 1.51(3) . ?
C32A C33A 1.51(3) . ?
C33A C79A 1.34(3) . ?
C33A C34A 1.44(3) . ?
C34A C35A 1.40(3) . ?
C34A C39A 1.50(3) . ?
C35A C36A 1.39(3) . ?
C36A C50A 1.44(3) . ?
C36A C37A 1.51(3) . ?
C37A C49A 1.40(3) . ?
C37A C38A 1.63(3) . ?
C38A C39A 1.26(3) . ?
C38A C43A 1.52(3) . ?
C39A C40A 1.33(3) . ?
C40A C80A 1.48(3) . ?
C40A C41A 1.53(3) . ?
C41A C69A 1.35(3) . ?
C41A C42A 1.64(3) . ?
C42A C43A 1.26(3) . ?
C43A C44A 1.49(3) . ?
C44A C45A 1.29(3) . ?
C44A C49A 1.61(3) . ?
C45A C46A 1.51(3) . ?
C46A C47A 1.31(2) . ?
C46A C67A 1.45(2) . ?
C47A C63A 1.38(2) . ?
C47A C48A 1.58(3) . ?
C48A C49A 1.27(3) . ?
C48A C51A 1.36(3) . ?
C50A C51A 1.43(2) . ?
C50A C54A 1.50(2) . ?
C51A C52A 1.33(2) . ?
C52A C62A 1.42(3) . ?
C52A C53A 1.44(2) . ?
C53A C56A 1.29(3) . ?
C53A C54A 1.36(2) . ?
C55A C56A 1.37(3) . ?
C56A C57A 1.42(3) . ?
C57A C61A 1.33(3) . ?
C57A C58A 1.41(3) . ?
C58A C59A 1.48(3) . ?
C59A C60A 1.46(3) . ?
C60A C65A 1.41(3) . ?
C60A C61A 1.56(3) . ?
C61A C62A 1.36(3) . ?
C62A C63A 1.39(3) . ?
C63A C64A 1.46(2) . ?
C64A C67A 1.38(2) . ?
C64A C65A 1.47(3) . ?
C65A C66A 1.37(3) . ?
C68A C73A 1.33(3) . ?
C68A C69A 1.45(3) . ?
C69A C70A 1.30(3) . ?
C70A C71A 1.38(3) . ?
C70A C80A 1.57(3) . ?
C71A C77A 1.31(3) . ?
C71A C72A 1.39(3) . ?
C72A C74A 1.39(2) . ?
C72A C73A 1.41(2) . ?
C74A C75A 1.33(2) . ?
C75A C76A 1.46(3) . ?
C76A C77A 1.44(3) . ?
C77A C78A 1.54(3) . ?
C78A C79A 1.46(3) . ?
C79A C80A 1.32(3) . ?
Ni1P N1P 1.958(6) . ?
Ni1P N2P 1.961(5) . ?
Ni1P N3P 1.965(6) . ?
Ni1P N4P 1.979(5) . ?
N1P C2P 1.370(9) . ?
N1P C20P 1.385(9) . ?
N2P C9P 1.359(9) . ?
N2P C6P 1.385(8) . ?
N3P C11P 1.374(9) . ?
N3P C14P 1.388(8) . ?
N4P C16P 1.352(9) . ?
N4P C19P 1.375(10) . ?
C1P C19P 1.352(12) . ?
C1P C2P 1.370(11) . ?
C1P H1P 0.9300 . ?
C2P C3P 1.474(11) . ?
C3P C4P 1.331(11) . ?
C3P C21P 1.495(12) . ?
C4P C20P 1.444(11) . ?
C4P C23P 1.507(11) . ?
C5P C6P 1.371(10) . ?
C5P C20P 1.371(10) . ?
C5P H5P 0.9300 . ?
C6P C7P 1.434(9) . ?
C7P C8P 1.356(11) . ?
C7P C25P 1.492(10) . ?
C8P C9P 1.455(9) . ?
C8P C27P 1.505(10) . ?
C9P C10P 1.377(10) . ?
C10P C11P 1.355(10) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.460(10) . ?
C12P C13P 1.337(11) . ?
C12P C29P 1.473(11) . ?
C13P C14P 1.442(11) . ?
C13P C31P 1.511(10) . ?
C14P C15P 1.354(11) . ?
C15P C16P 1.384(12) . ?
C15P H15P 0.9300 . ?
C16P C17P 1.447(10) . ?
C17P C18P 1.351(13) . ?
C17P C33P 1.505(11) . ?
C18P C19P 1.461(10) . ?
C18P C35P 1.468(12) . ?
C21P C22P 1.59(2) . ?
C21P H21A 0.9700 . ?
C21P H21B 0.9700 . ?
C22P H22A 0.9600 . ?
C22P H22B 0.9600 . ?
C22P H22C 0.9600 . ?
C23P C24P 1.475(17) . ?
C23P H23A 0.9700 . ?
C23P H23B 0.9700 . ?
C24P H24A 0.9600 . ?
C24P H24B 0.9600 . ?
C24P H24C 0.9600 . ?
C25P C26P 1.526(17) . ?
C25P H25A 0.9700 . ?
C25P H25B 0.9700 . ?
C26P H26A 0.9600 . ?
C26P H26B 0.9600 . ?
C26P H26C 0.9600 . ?
C27P C28P 1.518(14) . ?
C27P H27A 0.9700 . ?
C27P H27B 0.9700 . ?
C28P H28A 0.9600 . ?
C28P H28B 0.9600 . ?
C28P H28C 0.9600 . ?
C29P C30P 1.485(15) . ?
C29P H29A 0.9700 . ?
C29P H29B 0.9700 . ?
C30P H30A 0.9600 . ?
C30P H30B 0.9600 . ?
C30P H30C 0.9600 . ?
C31P C32P 1.489(15) . ?
C31P H31A 0.9700 . ?
C31P H31B 0.9700 . ?
C32P H32A 0.9600 . ?
C32P H32B 0.9600 . ?
C32P H32C 0.9600 . ?
C33P C34P 1.506(15) . ?
C33P H33A 0.9700 . ?
C33P H33B 0.9700 . ?
C34P H34A 0.9600 . ?
C34P H34B 0.9600 . ?
C34P H34C 0.9600 . ?
C35P C36P 1.54(2) . ?
C35P H35A 0.9700 . ?
C35P H35B 0.9700 . ?
C36P H36A 0.9600 . ?
C36P H36B 0.9600 . ?
C36P H36C 0.9600 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9300 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9300 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9300 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9300 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9300 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9300 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9300 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9300 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9300 . ?
C12S H12S 0.9300 . ?

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 Ho2 33.5(2) . . ?
N1 Lu1 Ho1 33.6(2) . . ?
Ho2 Lu1 Ho1 63.60(16) . . ?
N1 Ho1 Lu1 31.9(2) . . ?
N1 Ho1 Ho2 29.5(2) . . ?
Lu1 Ho1 Ho2 57.90(18) . . ?
N1 Ho2 Lu1 32.2(2) . . ?
N1 Ho2 Ho1 29.9(2) . . ?
Lu1 Ho2 Ho1 58.51(19) . . ?
Lu1 N1 Ho2 114.3(4) . . ?
Lu1 N1 Ho1 114.4(4) . . ?
Ho2 N1 Ho1 120.6(4) . . ?
Ho4 Lu2 Ho3 57.23(13) . . ?
Ho4 Ho3 Lu2 49.75(15) . . ?
Lu2 Ho4 Ho3 73.01(18) . . ?
Lu3 Ho6 Ho7 64.94(15) . . ?
Ho6 Ho7 Lu3 56.67(17) . . ?
Ho6 Lu3 Ho7 58.39(16) . . ?
C2A C1A C45A 119.4(15) . . ?
C2A C1A C5A 106.9(14) . . ?
C45A C1A C5A 128.2(19) . . ?
C1A C2A C42A 118.9(15) . . ?
C1A C2A C3A 111.1(15) . . ?
C42A C2A C3A 119.6(19) . . ?
C68A C3A C4A 116(2) . . ?
C68A C3A C2A 131(2) . . ?
C4A C3A C2A 104.7(14) . . ?
C9A C4A C3A 123.1(19) . . ?
C9A C4A C5A 118.4(14) . . ?
C3A C4A C5A 108.8(14) . . ?
C6A C5A C4A 121.1(16) . . ?
C6A C5A C1A 120(2) . . ?
C4A C5A C1A 107.8(14) . . ?
C5A C6A C7A 120.2(16) . . ?
C5A C6A C67A 113.3(19) . . ?
C7A C6A C67A 117.3(14) . . ?
C6A C7A C8A 121.9(14) . . ?
C6A C7A C66A 119.7(14) . . ?
C8A C7A C66A 108.0(13) . . ?
C7A C8A C9A 118.8(14) . . ?
C7A C8A C13A 108.8(14) . . ?
C9A C8A C13A 121.9(17) . . ?
C10A C9A C4A 109(2) . . ?
C10A C9A C8A 125(2) . . ?
C4A C9A C8A 119.5(15) . . ?
C73A C10A C9A 132(2) . . ?
C73A C10A C11A 107.0(16) . . ?
C9A C10A C11A 112(2) . . ?
C74A C11A C12A 122(2) . . ?
C74A C11A C10A 104.4(14) . . ?
C12A C11A C10A 121.6(19) . . ?
C13A C12A C11A 123(2) . . ?
C13A C12A C17A 114(2) . . ?
C11A C12A C17A 116(2) . . ?
C12A C13A C14A 127(2) . . ?
C12A C13A C8A 116(2) . . ?
C14A C13A C8A 108.4(15) . . ?
C13A C14A C66A 108.2(15) . . ?
C13A C14A C15A 120.5(18) . . ?
C66A C14A C15A 119.6(19) . . ?
C59A C15A C16A 125(3) . . ?
C59A C15A C14A 113(2) . . ?
C16A C15A C14A 114(2) . . ?
C20A C16A C15A 126(3) . . ?
C20A C16A C17A 106(2) . . ?
C15A C16A C17A 121(3) . . ?
C18A C17A C12A 114(2) . . ?
C18A C17A C16A 113(2) . . ?
C12A C17A C16A 123(2) . . ?
C17A C18A C75A 129(2) . . ?
C17A C18A C19A 100.0(19) . . ?
C75A C18A C19A 120.6(16) . . ?
C24A C19A C18A 123.3(15) . . ?
C24A C19A C20A 117.7(15) . . ?
C18A C19A C20A 112.2(18) . . ?
C16A C20A C21A 117(2) . . ?
C16A C20A C19A 109(2) . . ?
C21A C20A C19A 124.1(17) . . ?
C20A C21A C22A 117.2(16) . . ?
C20A C21A C58A 120(2) . . ?
C22A C21A C58A 111(2) . . ?
C21A C22A C23A 121.2(15) . . ?
C21A C22A C55A 114(2) . . ?
C23A C22A C55A 112.4(15) . . ?
C24A C23A C22A 120.0(14) . . ?
C24A C23A C28A 117.9(13) . . ?
C22A C23A C28A 107.2(13) . . ?
C19A C24A C23A 119.3(14) . . ?
C19A C24A C25A 114.5(14) . . ?
C23A C24A C25A 120.0(14) . . ?
C76A C25A C26A 104.8(18) . . ?
C76A C25A C24A 121.8(15) . . ?
C26A C25A C24A 118.7(14) . . ?
C78A C26A C25A 108(2) . . ?
C78A C26A C27A 122.9(17) . . ?
C25A C26A C27A 120.1(14) . . ?
C28A C27A C32A 116(2) . . ?
C28A C27A C26A 122.2(16) . . ?
C32A C27A C26A 114.0(15) . . ?
C27A C28A C29A 122.4(19) . . ?
C27A C28A C23A 120.1(15) . . ?
C29A C28A C23A 105.6(13) . . ?
C28A C29A C30A 119.5(18) . . ?
C28A C29A C55A 110.3(15) . . ?
C30A C29A C55A 118.7(18) . . ?
C54A C30A C31A 135(3) . . ?
C54A C30A C29A 109(2) . . ?
C31A C30A C29A 111(2) . . ?
C30A C31A C32A 124(2) . . ?
C30A C31A C35A 118(2) . . ?
C32A C31A C35A 109(2) . . ?
C27A C32A C31A 127(2) . . ?
C27A C32A C33A 122.5(16) . . ?
C31A C32A C33A 103(2) . . ?
C79A C33A C34A 118.7(15) . . ?
C79A C33A C32A 119.0(15) . . ?
C34A C33A C32A 112.3(17) . . ?
C35A C34A C33A 106(2) . . ?
C35A C34A C39A 124(2) . . ?
C33A C34A C39A 120.2(15) . . ?
C36A C35A C34A 127(2) . . ?
C36A C35A C31A 112(2) . . ?
C34A C35A C31A 110(2) . . ?
C35A C36A C50A 126(2) . . ?
C35A C36A C37A 111(2) . . ?
C50A C36A C37A 116(2) . . ?
C49A C37A C36A 112(2) . . ?
C49A C37A C38A 120(2) . . ?
C36A C37A C38A 117.1(19) . . ?
C39A C38A C43A 124(2) . . ?
C39A C38A C37A 127(2) . . ?
C43A C38A C37A 99.2(19) . . ?
C38A C39A C40A 126(2) . . ?
C38A C39A C34A 112(2) . . ?
C40A C39A C34A 116.0(16) . . ?
C39A C40A C80A 121.5(17) . . ?
C39A C40A C41A 119(2) . . ?
C80A C40A C41A 111(2) . . ?
C69A C41A C40A 105(2) . . ?
C69A C41A C42A 132(2) . . ?
C40A C41A C42A 112(2) . . ?
C43A C42A C2A 120.2(17) . . ?
C43A C42A C41A 122(2) . . ?
C2A C42A C41A 105(2) . . ?
C42A C43A C44A 122.2(16) . . ?
C42A C43A C38A 117(2) . . ?
C44A C43A C38A 109.0(19) . . ?
C45A C44A C43A 119.4(15) . . ?
C45A C44A C49A 119.4(15) . . ?
C43A C44A C49A 113.0(17) . . ?
C44A C45A C1A 119.7(15) . . ?
C44A C45A C46A 118.2(16) . . ?
C1A C45A C46A 114.7(18) . . ?
C47A C46A C67A 110.5(15) . . ?
C47A C46A C45A 124.0(15) . . ?
C67A C46A C45A 114.5(18) . . ?
C46A C47A C63A 111.1(16) . . ?
C46A C47A C48A 118.3(14) . . ?
C63A C47A C48A 121.9(18) . . ?
C49A C48A C51A 127(2) . . ?
C49A C48A C47A 118.1(16) . . ?
C51A C48A C47A 110(2) . . ?
C48A C49A C37A 128(2) . . ?
C48A C49A C44A 121.1(16) . . ?
C37A C49A C44A 98.4(18) . . ?
C51A C50A C36A 125(2) . . ?
C51A C50A C54A 104.9(14) . . ?
C36A C50A C54A 118.8(19) . . ?
C52A C51A C48A 130(2) . . ?
C52A C51A C50A 110.8(16) . . ?
C48A C51A C50A 111(2) . . ?
C51A C52A C62A 118.0(19) . . ?
C51A C52A C53A 108.2(15) . . ?
C62A C52A C53A 121.5(15) . . ?
C56A C53A C54A 122(2) . . ?
C56A C53A C52A 118.6(18) . . ?
C54A C53A C52A 110.1(16) . . ?
C30A C54A C53A 133(2) . . ?
C30A C54A C50A 111(2) . . ?
C53A C54A C50A 105.9(16) . . ?
C56A C55A C22A 132(2) . . ?
C56A C55A C29A 115(2) . . ?
C22A C55A C29A 104.3(14) . . ?
C53A C56A C55A 121(3) . . ?
C53A C56A C57A 121.0(19) . . ?
C55A C56A C57A 113(2) . . ?
C61A C57A C58A 112(2) . . ?
C61A C57A C56A 119.2(18) . . ?
C58A C57A C56A 118(2) . . ?
C57A C58A C59A 108(3) . . ?
C57A C58A C21A 131(3) . . ?
C59A C58A C21A 114(2) . . ?
C15A C59A C60A 127(3) . . ?
C15A C59A C58A 118(2) . . ?
C60A C59A C58A 107(2) . . ?
C65A C60A C59A 120(2) . . ?
C65A C60A C61A 122.0(15) . . ?
C59A C60A C61A 103(2) . . ?
C57A C61A C62A 125.1(18) . . ?
C57A C61A C60A 109.1(19) . . ?
C62A C61A C60A 116.6(15) . . ?
C61A C62A C63A 121.3(17) . . ?
C61A C62A C52A 113.7(17) . . ?
C63A C62A C52A 120.5(19) . . ?
C47A C63A C62A 118.9(19) . . ?
C47A C63A C64A 104.8(14) . . ?
C62A C63A C64A 124.4(15) . . ?
C67A C64A C63A 109.5(14) . . ?
C67A C64A C65A 121.8(14) . . ?
C63A C64A C65A 117.0(14) . . ?
C66A C65A C60A 120(2) . . ?
C66A C65A C64A 118.2(15) . . ?
C60A C65A C64A 117.3(16) . . ?
C65A C66A C7A 123.2(15) . . ?
C65A C66A C14A 119.0(19) . . ?
C7A C66A C14A 106.5(14) . . ?
C64A C67A C46A 104.1(15) . . ?
C64A C67A C6A 119.0(14) . . ?
C46A C67A C6A 128.8(18) . . ?
C73A C68A C3A 123(2) . . ?
C73A C68A C69A 115.7(17) . . ?
C3A C68A C69A 114(2) . . ?
C70A C69A C41A 113(2) . . ?
C70A C69A C68A 121.1(18) . . ?
C41A C69A C68A 118(2) . . ?
C69A C70A C71A 124.9(18) . . ?
C69A C70A C80A 115(2) . . ?
C71A C70A C80A 112(2) . . ?
C77A C71A C70A 118(2) . . ?
C77A C71A C72A 122.0(16) . . ?
C70A C71A C72A 114.5(16) . . ?
C74A C72A C71A 119.7(14) . . ?
C74A C72A C73A 109.3(14) . . ?
C71A C72A C73A 121.3(14) . . ?
C10A C73A C68A 117(2) . . ?
C10A C73A C72A 111.0(16) . . ?
C68A C73A C72A 122.1(16) . . ?
C75A C74A C72A 121.2(16) . . ?
C75A C74A C11A 124.0(18) . . ?
C72A C74A C11A 108.1(15) . . ?
C74A C75A C18A 113.8(19) . . ?
C74A C75A C76A 119.8(15) . . ?
C18A C75A C76A 117.7(15) . . ?
C25A C76A C77A 114.0(19) . . ?
C25A C76A C75A 121.6(15) . . ?
C77A C76A C75A 116.7(14) . . ?
C71A C77A C76A 120.4(17) . . ?
C71A C77A C78A 131(2) . . ?
C76A C77A C78A 98.3(18) . . ?
C26A C78A C79A 122.3(18) . . ?
C26A C78A C77A 114(2) . . ?
C79A C78A C77A 113.0(19) . . ?
C80A C79A C33A 123.2(17) . . ?
C80A C79A C78A 113(2) . . ?
C33A C79A C78A 118.9(15) . . ?
C79A C80A C40A 120.1(17) . . ?
C79A C80A C70A 131(2) . . ?
C40A C80A C70A 95.6(19) . . ?
N1P Ni1P N2P 90.1(2) . . ?
N1P Ni1P N3P 177.5(3) . . ?
N2P Ni1P N3P 89.7(2) . . ?
N1P Ni1P N4P 90.2(3) . . ?
N2P Ni1P N4P 177.6(2) . . ?
N3P Ni1P N4P 89.9(3) . . ?
C2P N1P C20P 104.5(6) . . ?
C2P N1P Ni1P 127.3(5) . . ?
C20P N1P Ni1P 128.2(5) . . ?
C9P N2P C6P 104.6(5) . . ?
C9P N2P Ni1P 127.8(4) . . ?
C6P N2P Ni1P 127.6(5) . . ?
C11P N3P C14P 104.3(6) . . ?
C11P N3P Ni1P 128.0(4) . . ?
C14P N3P Ni1P 127.5(5) . . ?
C16P N4P C19P 105.9(6) . . ?
C16P N4P Ni1P 127.2(5) . . ?
C19P N4P Ni1P 126.8(5) . . ?
C19P C1P C2P 125.1(7) . . ?
C19P C1P H1P 117.4 . . ?
C2P C1P H1P 117.4 . . ?
C1P C2P N1P 125.2(7) . . ?
C1P C2P C3P 124.6(7) . . ?
N1P C2P C3P 110.1(6) . . ?
C4P C3P C2P 107.3(7) . . ?
C4P C3P C21P 129.1(8) . . ?
C2P C3P C21P 123.6(8) . . ?
C3P C4P C20P 106.5(7) . . ?
C3P C4P C23P 129.1(8) . . ?
C20P C4P C23P 124.2(7) . . ?
C6P C5P C20P 125.2(6) . . ?
C6P C5P H5P 117.4 . . ?
C20P C5P H5P 117.4 . . ?
C5P C6P N2P 124.6(6) . . ?
C5P C6P C7P 124.2(6) . . ?
N2P C6P C7P 111.2(6) . . ?
C8P C7P C6P 106.8(6) . . ?
C8P C7P C25P 127.9(6) . . ?
C6P C7P C25P 125.3(7) . . ?
C7P C8P C9P 106.0(6) . . ?
C7P C8P C27P 130.1(6) . . ?
C9P C8P C27P 123.9(7) . . ?
N2P C9P C10P 125.0(6) . . ?
N2P C9P C8P 111.5(6) . . ?
C10P C9P C8P 123.5(6) . . ?
C11P C10P C9P 125.1(7) . . ?
C11P C10P H10P 117.4 . . ?
C9P C10P H10P 117.4 . . ?
C10P C11P N3P 124.3(6) . . ?
C10P C11P C12P 124.6(6) . . ?
N3P C11P C12P 111.0(6) . . ?
C13P C12P C11P 106.4(6) . . ?
C13P C12P C29P 129.5(7) . . ?
C11P C12P C29P 124.0(7) . . ?
C12P C13P C14P 107.5(6) . . ?
C12P C13P C31P 127.6(7) . . ?
C14P C13P C31P 124.8(7) . . ?
C15P C14P N3P 124.9(7) . . ?
C15P C14P C13P 124.3(7) . . ?
N3P C14P C13P 110.8(6) . . ?
C14P C15P C16P 124.4(7) . . ?
C14P C15P H15P 117.8 . . ?
C16P C15P H15P 117.8 . . ?
N4P C16P C15P 125.9(6) . . ?
N4P C16P C17P 111.4(7) . . ?
C15P C16P C17P 122.7(7) . . ?
C18P C17P C16P 106.3(7) . . ?
C18P C17P C33P 127.8(7) . . ?
C16P C17P C33P 125.8(8) . . ?
C17P C18P C19P 106.6(7) . . ?
C17P C18P C35P 128.2(7) . . ?
C19P C18P C35P 125.2(8) . . ?
C1P C19P N4P 125.3(6) . . ?
C1P C19P C18P 125.0(7) . . ?
N4P C19P C18P 109.7(7) . . ?
C5P C20P N1P 124.1(7) . . ?
C5P C20P C4P 124.3(7) . . ?
N1P C20P C4P 111.6(6) . . ?
C3P C21P C22P 111.2(10) . . ?
C3P C21P H21A 109.4 . . ?
C22P C21P H21A 109.4 . . ?
C3P C21P H21B 109.4 . . ?
C22P C21P H21B 109.4 . . ?
H21A C21P H21B 108.0 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C24P C23P C4P 115.1(8) . . ?
C24P C23P H23A 108.5 . . ?
C4P C23P H23A 108.5 . . ?
C24P C23P H23B 108.5 . . ?
C4P C23P H23B 108.5 . . ?
H23A C23P H23B 107.5 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 112.6(8) . . ?
C7P C25P H25A 109.1 . . ?
C26P C25P H25A 109.1 . . ?
C7P C25P H25B 109.1 . . ?
C26P C25P H25B 109.1 . . ?
H25A C25P H25B 107.8 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 112.2(8) . . ?
C8P C27P H27A 109.2 . . ?
C28P C27P H27A 109.2 . . ?
C8P C27P H27B 109.2 . . ?
C28P C27P H27B 109.2 . . ?
H27A C27P H27B 107.9 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 115.1(9) . . ?
C12P C29P H29A 108.5 . . ?
C30P C29P H29A 108.5 . . ?
C12P C29P H29B 108.5 . . ?
C30P C29P H29B 108.5 . . ?
H29A C29P H29B 107.5 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C32P C31P C13P 112.3(7) . . ?
C32P C31P H31A 109.1 . . ?
C13P C31P H31A 109.1 . . ?
C32P C31P H31B 109.1 . . ?
C13P C31P H31B 109.1 . . ?
H31A C31P H31B 107.9 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 112.4(8) . . ?
C17P C33P H33A 109.1 . . ?
C34P C33P H33A 109.1 . . ?
C17P C33P H33B 109.1 . . ?
C34P C33P H33B 109.1 . . ?
H33A C33P H33B 107.9 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 111.5(10) . . ?
C18P C35P H35A 109.3 . . ?
C36P C35P H35A 109.3 . . ?
C18P C35P H35B 109.3 . . ?
C36P C35P H35B 109.3 . . ?
H35A C35P H35B 108.0 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C42A -2(3) . . . . ?
C5A C1A C2A C42A 154.2(19) . . . . ?
C45A C1A C2A C3A -146.7(16) . . . . ?
C5A C1A C2A C3A 9(2) . . . . ?
C1A C2A C3A C68A 139(2) . . . . ?
C42A C2A C3A C68A -6(3) . . . . ?
C1A C2A C3A C4A -7(2) . . . . ?
C42A C2A C3A C4A -151.9(17) . . . . ?
C68A C3A C4A C9A -5(3) . . . . ?
C2A C3A C4A C9A 147.3(17) . . . . ?
C68A C3A C4A C5A -150.1(17) . . . . ?
C2A C3A C4A C5A 2(2) . . . . ?
C9A C4A C5A C6A 1(3) . . . . ?
C3A C4A C5A C6A 147.7(19) . . . . ?
C9A C4A C5A C1A -143.9(17) . . . . ?
C3A C4A C5A C1A 3(2) . . . . ?
C2A C1A C5A C6A -152.4(18) . . . . ?
C45A C1A C5A C6A 1(3) . . . . ?
C2A C1A C5A C4A -8(2) . . . . ?
C45A C1A C5A C4A 145.4(17) . . . . ?
C4A C5A C6A C7A 2(3) . . . . ?
C1A C5A C6A C7A 142.5(18) . . . . ?
C4A C5A C6A C67A -143.6(17) . . . . ?
C1A C5A C6A C67A -3(2) . . . . ?
C5A C6A C7A C8A -3(3) . . . . ?
C67A C6A C7A C8A 141.6(15) . . . . ?
C5A C6A C7A C66A -143.8(18) . . . . ?
C67A C6A C7A C66A 1(2) . . . . ?
C6A C7A C8A C9A 1(2) . . . . ?
C66A C7A C8A C9A 145.4(14) . . . . ?
C6A C7A C8A C13A -144.8(16) . . . . ?
C66A C7A C8A C13A 0.0(17) . . . . ?
C3A C4A C9A C10A 8(2) . . . . ?
C5A C4A C9A C10A 150.1(17) . . . . ?
C3A C4A C9A C8A -145.0(16) . . . . ?
C5A C4A C9A C8A -3(3) . . . . ?
C7A C8A C9A C10A -146.2(17) . . . . ?
C13A C8A C9A C10A -5(2) . . . . ?
C7A C8A C9A C4A 2(2) . . . . ?
C13A C8A C9A C4A 143.1(17) . . . . ?
C4A C9A C10A C73A -9(3) . . . . ?
C8A C9A C10A C73A 142(2) . . . . ?
C4A C9A C10A C11A -150.7(15) . . . . ?
C8A C9A C10A C11A 1(2) . . . . ?
C73A C10A C11A C74A -2.8(18) . . . . ?
C9A C10A C11A C74A 148.1(14) . . . . ?
C73A C10A C11A C12A -146.2(16) . . . . ?
C9A C10A C11A C12A 5(2) . . . . ?
C74A C11A C12A C13A -142.5(18) . . . . ?
C10A C11A C12A C13A -6(2) . . . . ?
C74A C11A C12A C17A 6(2) . . . . ?
C10A C11A C12A C17A 143.1(16) . . . . ?
C11A C12A C13A C14A 144.3(19) . . . . ?
C17A C12A C13A C14A -5(2) . . . . ?
C11A C12A C13A C8A 1(2) . . . . ?
C17A C12A C13A C8A -148.7(15) . . . . ?
C7A C8A C13A C12A 148.9(15) . . . . ?
C9A C8A C13A C12A 5(2) . . . . ?
C7A C8A C13A C14A -1.0(18) . . . . ?
C9A C8A C13A C14A -145.2(15) . . . . ?
C12A C13A C14A C66A -144.3(18) . . . . ?
C8A C13A C14A C66A 1.6(18) . . . . ?
C12A C13A C14A C15A -1(3) . . . . ?
C8A C13A C14A C15A 144.4(15) . . . . ?
C13A C14A C15A C59A -145.3(19) . . . . ?
C66A C14A C15A C59A -7(2) . . . . ?
C13A C14A C15A C16A 6(2) . . . . ?
C66A C14A C15A C16A 144.6(17) . . . . ?
C59A C15A C16A C20A -3(4) . . . . ?
C14A C15A C16A C20A -150(2) . . . . ?
C59A C15A C16A C17A 144(2) . . . . ?
C14A C15A C16A C17A -3(2) . . . . ?
C13A C12A C17A C18A 150.5(15) . . . . ?
C11A C12A C17A C18A -1(2) . . . . ?
C13A C12A C17A C16A 8(2) . . . . ?
C11A C12A C17A C16A -143.7(17) . . . . ?
C20A C16A C17A C18A 6(2) . . . . ?
C15A C16A C17A C18A -146.6(19) . . . . ?
C20A C16A C17A C12A 148.9(18) . . . . ?
C15A C16A C17A C12A -3(3) . . . . ?
C12A C17A C18A C75A -6(2) . . . . ?
C16A C17A C18A C75A 141.1(18) . . . . ?
C12A C17A C18A C19A -150.2(14) . . . . ?
C16A C17A C18A C19A -3.4(18) . . . . ?
C17A C18A C19A C24A 150.8(17) . . . . ?
C75A C18A C19A C24A 2(3) . . . . ?
C17A C18A C19A C20A 0.3(18) . . . . ?
C75A C18A C19A C20A -148.2(15) . . . . ?
C15A C16A C20A C21A -1(3) . . . . ?
C17A C16A C20A C21A -152.0(17) . . . . ?
C15A C16A C20A C19A 146(2) . . . . ?
C17A C16A C20A C19A -5(2) . . . . ?
C24A C19A C20A C16A -148.9(18) . . . . ?
C18A C19A C20A C16A 3(2) . . . . ?
C24A C19A C20A C21A -5(3) . . . . ?
C18A C19A C20A C21A 147(2) . . . . ?
C16A C20A C21A C22A 147(2) . . . . ?
C19A C20A C21A C22A 5(3) . . . . ?
C16A C20A C21A C58A 6(3) . . . . ?
C19A C20A C21A C58A -135(2) . . . . ?
C20A C21A C22A C23A 0(3) . . . . ?
C58A C21A C22A C23A 143.4(19) . . . . ?
C20A C21A C22A C55A -140(2) . . . . ?
C58A C21A C22A C55A 3(2) . . . . ?
C21A C22A C23A C24A -5(3) . . . . ?
C55A C22A C23A C24A 135.5(18) . . . . ?
C21A C22A C23A C28A -143(2) . . . . ?
C55A C22A C23A C28A -3(2) . . . . ?
C18A C19A C24A C23A -149.7(17) . . . . ?
C20A C19A C24A C23A -1(3) . . . . ?
C18A C19A C24A C25A 3(2) . . . . ?
C20A C19A C24A C25A 151.7(16) . . . . ?
C22A C23A C24A C19A 6(3) . . . . ?
C28A C23A C24A C19A 139.4(17) . . . . ?
C22A C23A C24A C25A -145.3(18) . . . . ?
C28A C23A C24A C25A -12(2) . . . . ?
C19A C24A C25A C76A -8(2) . . . . ?
C23A C24A C25A C76A 144.6(18) . . . . ?
C19A C24A C25A C26A -140.6(17) . . . . ?
C23A C24A C25A C26A 12(3) . . . . ?
C76A C25A C26A C78A 4.0(19) . . . . ?
C24A C25A C26A C78A 143.9(16) . . . . ?
C76A C25A C26A C27A -144.7(15) . . . . ?
C24A C25A C26A C27A -5(2) . . . . ?
C78A C26A C27A C28A -146.1(19) . . . . ?
C25A C26A C27A C28A -2(3) . . . . ?
C78A C26A C27A C32A 2(2) . . . . ?
C25A C26A C27A C32A 146.1(16) . . . . ?
C32A C27A C28A C29A -8(2) . . . . ?
C26A C27A C28A C29A 139.4(17) . . . . ?
C32A C27A C28A C23A -145.5(16) . . . . ?
C26A C27A C28A C23A 2(3) . . . . ?
C24A C23A C28A C27A 5(3) . . . . ?
C22A C23A C28A C27A 143.9(19) . . . . ?
C24A C23A C28A C29A -138.7(16) . . . . ?
C22A C23A C28A C29A 0.4(19) . . . . ?
C27A C28A C29A C30A 2(2) . . . . ?
C23A C28A C29A C30A 144.9(15) . . . . ?
C27A C28A C29A C55A -140.6(18) . . . . ?
C23A C28A C29A C55A 2(2) . . . . ?
C28A C29A C30A C54A -151.7(16) . . . . ?
C55A C29A C30A C54A -12(2) . . . . ?
C28A C29A C30A C31A 6(2) . . . . ?
C55A C29A C30A C31A 145.9(16) . . . . ?
C54A C30A C31A C32A 141(2) . . . . ?
C29A C30A C31A C32A -8(2) . . . . ?
C54A C30A C31A C35A -2(3) . . . . ?
C29A C30A C31A C35A -151.4(14) . . . . ?
C28A C27A C32A C31A 6(3) . . . . ?
C26A C27A C32A C31A -144.2(16) . . . . ?
C28A C27A C32A C33A 149.3(15) . . . . ?
C26A C27A C32A C33A -1(2) . . . . ?
C30A C31A C32A C27A 3(3) . . . . ?
C35A C31A C32A C27A 148.6(17) . . . . ?
C30A C31A C32A C33A -145.6(16) . . . . ?
C35A C31A C32A C33A -0.2(15) . . . . ?
C27A C32A C33A C79A -3(2) . . . . ?
C31A C32A C33A C79A 147.1(14) . . . . ?
C27A C32A C33A C34A -148.4(16) . . . . ?
C31A C32A C33A C34A 2.0(15) . . . . ?
C79A C33A C34A C35A -148.4(15) . . . . ?
C32A C33A C34A C35A -3.1(16) . . . . ?
C79A C33A C34A C39A -1(2) . . . . ?
C32A C33A C34A C39A 144.2(15) . . . . ?
C33A C34A C35A C36A 142.2(19) . . . . ?
C39A C34A C35A C36A -3(3) . . . . ?
C33A C34A C35A C31A 2.9(16) . . . . ?
C39A C34A C35A C31A -142.8(17) . . . . ?
C30A C31A C35A C36A 0(2) . . . . ?
C32A C31A C35A C36A -147.8(14) . . . . ?
C30A C31A C35A C34A 146.1(15) . . . . ?
C32A C31A C35A C34A -1.7(17) . . . . ?
C34A C35A C36A C50A -139(2) . . . . ?
C31A C35A C36A C50A 0(2) . . . . ?
C34A C35A C36A C37A 11(2) . . . . ?
C31A C35A C36A C37A 149.7(13) . . . . ?
C35A C36A C37A C49A -152.0(14) . . . . ?
C50A C36A C37A C49A 1.2(18) . . . . ?
C35A C36A C37A C38A -8(2) . . . . ?
C50A C36A C37A C38A 144.9(15) . . . . ?
C49A C37A C38A C39A 138(2) . . . . ?
C36A C37A C38A C39A -2(3) . . . . ?
C49A C37A C38A C43A -7.9(19) . . . . ?
C36A C37A C38A C43A -148.6(15) . . . . ?
C43A C38A C39A C40A -2(3) . . . . ?
C37A C38A C39A C40A -140(2) . . . . ?
C43A C38A C39A C34A 148.4(18) . . . . ?
C37A C38A C39A C34A 10(3) . . . . ?
C35A C34A C39A C38A -8(3) . . . . ?
C33A C34A C39A C38A -149.0(16) . . . . ?
C35A C34A C39A C40A 145.6(19) . . . . ?
C33A C34A C39A C40A 5(2) . . . . ?
C38A C39A C40A C80A 147(2) . . . . ?
C34A C39A C40A C80A -2(3) . . . . ?
C38A C39A C40A C41A 1(3) . . . . ?
C34A C39A C40A C41A -148.7(17) . . . . ?
C39A C40A C41A C69A 147.9(19) . . . . ?
C80A C40A C41A C69A -2(2) . . . . ?
C39A C40A C41A C42A 0(3) . . . . ?
C80A C40A C41A C42A -149.9(16) . . . . ?
C1A C2A C42A C43A 1(3) . . . . ?
C3A C2A C42A C43A 143(2) . . . . ?
C1A C2A C42A C41A -142.0(18) . . . . ?
C3A C2A C42A C41A 0(2) . . . . ?
C69A C41A C42A C43A -135(3) . . . . ?
C40A C41A C42A C43A 2(3) . . . . ?
C69A C41A C42A C2A 6(3) . . . . ?
C40A C41A C42A C2A 143.7(18) . . . . ?
C2A C42A C43A C44A -1(3) . . . . ?
C41A C42A C43A C44A 135.7(19) . . . . ?
C2A C42A C43A C38A -139(2) . . . . ?
C41A C42A C43A C38A -3(3) . . . . ?
C39A C38A C43A C42A 3(3) . . . . ?
C37A C38A C43A C42A 150.8(17) . . . . ?
C39A C38A C43A C44A -141(2) . . . . ?
C37A C38A C43A C44A 6.8(16) . . . . ?
C42A C43A C44A C45A 2(3) . . . . ?
C38A C43A C44A C45A 143.5(17) . . . . ?
C42A C43A C44A C49A -146.8(19) . . . . ?
C38A C43A C44A C49A -5.0(18) . . . . ?
C43A C44A C45A C1A -3(3) . . . . ?
C49A C44A C45A C1A 143.7(15) . . . . ?
C43A C44A C45A C46A -150.9(16) . . . . ?
C49A C44A C45A C46A -5(2) . . . . ?
C2A C1A C45A C44A 3(3) . . . . ?
C5A C1A C45A C44A -147.4(19) . . . . ?
C2A C1A C45A C46A 152.1(17) . . . . ?
C5A C1A C45A C46A 2(2) . . . . ?
C44A C45A C46A C47A 8(3) . . . . ?
C1A C45A C46A C47A -141.7(18) . . . . ?
C44A C45A C46A C67A 148.8(16) . . . . ?
C1A C45A C46A C67A -1(2) . . . . ?
C67A C46A C47A C63A 3(2) . . . . ?
C45A C46A C47A C63A 145.2(16) . . . . ?
C67A C46A C47A C48A -145.0(14) . . . . ?
C45A C46A C47A C48A -3(3) . . . . ?
C46A C47A C48A C49A -6(2) . . . . ?
C63A C47A C48A C49A -150.7(16) . . . . ?
C46A C47A C48A C51A 149.9(16) . . . . ?
C63A C47A C48A C51A 5(2) . . . . ?
C51A C48A C49A C37A -9(3) . . . . ?
C47A C48A C49A C37A 142.2(17) . . . . ?
C51A C48A C49A C44A -141.7(17) . . . . ?
C47A C48A C49A C44A 9(2) . . . . ?
C36A C37A C49A C48A 7(2) . . . . ?
C38A C37A C49A C48A -136(2) . . . . ?
C36A C37A C49A C44A 147.6(12) . . . . ?
C38A C37A C49A C44A 4.9(17) . . . . ?
C45A C44A C49A C48A -4(3) . . . . ?
C43A C44A C49A C48A 144.1(16) . . . . ?
C45A C44A C49A C37A -148.4(16) . . . . ?
C43A C44A C49A C37A 0.1(16) . . . . ?
C35A C36A C50A C51A 140.5(19) . . . . ?
C37A C36A C50A C51A -8(2) . . . . ?
C35A C36A C50A C54A 2(2) . . . . ?
C37A C36A C50A C54A -146.9(15) . . . . ?
C49A C48A C51A C52A 148(2) . . . . ?
C47A C48A C51A C52A -6(2) . . . . ?
C49A C48A C51A C50A 1(2) . . . . ?
C47A C48A C51A C50A -151.8(13) . . . . ?
C36A C50A C51A C52A -146.0(15) . . . . ?
C54A C50A C51A C52A -2.7(16) . . . . ?
C36A C50A C51A C48A 7(2) . . . . ?
C54A C50A C51A C48A 150.4(13) . . . . ?
C48A C51A C52A C62A -1(2) . . . . ?
C50A C51A C52A C62A 145.6(14) . . . . ?
C48A C51A C52A C53A -143.7(17) . . . . ?
C50A C51A C52A C53A 2.8(17) . . . . ?
C51A C52A C53A C56A 146.3(16) . . . . ?
C62A C52A C53A C56A 5(2) . . . . ?
C51A C52A C53A C54A -1.7(18) . . . . ?
C62A C52A C53A C54A -143.0(15) . . . . ?
C31A C30A C54A C53A -137(3) . . . . ?
C29A C30A C54A C53A 13(3) . . . . ?
C31A C30A C54A C50A 3(3) . . . . ?
C29A C30A C54A C50A 153.3(14) . . . . ?
C56A C53A C54A C30A -5(3) . . . . ?
C52A C53A C54A C30A 142(2) . . . . ?
C56A C53A C54A C50A -146.7(17) . . . . ?
C52A C53A C54A C50A 0.0(18) . . . . ?
C51A C50A C54A C30A -149.2(15) . . . . ?
C36A C50A C54A C30A -3(2) . . . . ?
C51A C50A C54A C53A 1.6(16) . . . . ?
C36A C50A C54A C53A 147.8(14) . . . . ?
C21A C22A C55A C56A 4(3) . . . . ?
C23A C22A C55A C56A -140(2) . . . . ?
C21A C22A C55A C29A 147.2(17) . . . . ?
C23A C22A C55A C29A 4(2) . . . . ?
C28A C29A C55A C56A 147.6(17) . . . . ?
C30A C29A C55A C56A 4(3) . . . . ?
C28A C29A C55A C22A -3(2) . . . . ?
C30A C29A C55A C22A -146.7(16) . . . . ?
C54A C53A C56A C55A -6(3) . . . . ?
C52A C53A C56A C55A -149.7(18) . . . . ?
C54A C53A C56A C57A 147.0(18) . . . . ?
C52A C53A C56A C57A 3(3) . . . . ?
C22A C55A C56A C53A 145(2) . . . . ?
C29A C55A C56A C53A 5(3) . . . . ?
C22A C55A C56A C57A -9(3) . . . . ?
C29A C55A C56A C57A -150.2(17) . . . . ?
C53A C56A C57A C61A -5(3) . . . . ?
C55A C56A C57A C61A 149.7(18) . . . . ?
C53A C56A C57A C58A -147(2) . . . . ?
C55A C56A C57A C58A 8(3) . . . . ?
C61A C57A C58A C59A 1(2) . . . . ?
C56A C57A C58A C59A 145.4(17) . . . . ?
C61A C57A C58A C21A -146(2) . . . . ?
C56A C57A C58A C21A -1(3) . . . . ?
C20A C21A C58A C57A 138(3) . . . . ?
C22A C21A C58A C57A -4(3) . . . . ?
C20A C21A C58A C59A -7(3) . . . . ?
C22A C21A C58A C59A -149.9(19) . . . . ?
C16A C15A C59A C60A -143(2) . . . . ?
C14A C15A C59A C60A 4(3) . . . . ?
C16A C15A C59A C58A 1(3) . . . . ?
C14A C15A C59A C58A 148.5(17) . . . . ?
C57A C58A C59A C15A -149.3(18) . . . . ?
C21A C58A C59A C15A 4(3) . . . . ?
C57A C58A C59A C60A 1(2) . . . . ?
C21A C58A C59A C60A 154.2(17) . . . . ?
C15A C59A C60A C65A 4(3) . . . . ?
C58A C59A C60A C65A -142.8(17) . . . . ?
C15A C59A C60A C61A 145(2) . . . . ?
C58A C59A C60A C61A -2.3(18) . . . . ?
C58A C57A C61A C62A 143.2(18) . . . . ?
C56A C57A C61A C62A -1(3) . . . . ?
C58A C57A C61A C60A -2.2(19) . . . . ?
C56A C57A C61A C60A -146.5(16) . . . . ?
C65A C60A C61A C57A 142.5(17) . . . . ?
C59A C60A C61A C57A 2.8(17) . . . . ?
C65A C60A C61A C62A -6(2) . . . . ?
C59A C60A C61A C62A -145.9(15) . . . . ?
C57A C61A C62A C63A -147.9(18) . . . . ?
C60A C61A C62A C63A -5(2) . . . . ?
C57A C61A C62A C52A 8(2) . . . . ?
C60A C61A C62A C52A 151.6(13) . . . . ?
C51A C52A C62A C61A -148.1(15) . . . . ?
C53A C52A C62A C61A -10(2) . . . . ?
C51A C52A C62A C63A 8(2) . . . . ?
C53A C52A C62A C63A 146.2(16) . . . . ?
C46A C47A C63A C62A -145.7(16) . . . . ?
C48A C47A C63A C62A 1(2) . . . . ?
C46A C47A C63A C64A -1(2) . . . . ?
C48A C47A C63A C64A 145.6(14) . . . . ?
C61A C62A C63A C47A 146.5(16) . . . . ?
C52A C62A C63A C47A -8(2) . . . . ?
C61A C62A C63A C64A 10(3) . . . . ?
C52A C62A C63A C64A -145.2(16) . . . . ?
C47A C63A C64A C67A -1.1(19) . . . . ?
C62A C63A C64A C67A 140.7(17) . . . . ?
C47A C63A C64A C65A -144.9(14) . . . . ?
C62A C63A C64A C65A -3(2) . . . . ?
C59A C60A C65A C66A -12(2) . . . . ?
C61A C60A C65A C66A -144.8(16) . . . . ?
C59A C60A C65A C64A 145.4(17) . . . . ?
C61A C60A C65A C64A 12(2) . . . . ?
C67A C64A C65A C66A 11(2) . . . . ?
C63A C64A C65A C66A 149.9(16) . . . . ?
C67A C64A C65A C60A -146.7(16) . . . . ?
C63A C64A C65A C60A -8(2) . . . . ?
C60A C65A C66A C7A 147.7(16) . . . . ?
C64A C65A C66A C7A -9(3) . . . . ?
C60A C65A C66A C14A 9(2) . . . . ?
C64A C65A C66A C14A -147.9(15) . . . . ?
C6A C7A C66A C65A 4(3) . . . . ?
C8A C7A C66A C65A -142.1(17) . . . . ?
C6A C7A C66A C14A 146.6(15) . . . . ?
C8A C7A C66A C14A 1.0(17) . . . . ?
C13A C14A C66A C65A 143.3(16) . . . . ?
C15A C14A C66A C65A 0(2) . . . . ?
C13A C14A C66A C7A -1.6(18) . . . . ?
C15A C14A C66A C7A -144.8(14) . . . . ?
C63A C64A C67A C46A 2.8(18) . . . . ?
C65A C64A C67A C46A 144.6(15) . . . . ?
C63A C64A C67A C6A -148.5(15) . . . . ?
C65A C64A C67A C6A -7(2) . . . . ?
C47A C46A C67A C64A -4(2) . . . . ?
C45A C46A C67A C64A -149.6(14) . . . . ?
C47A C46A C67A C6A 143.7(17) . . . . ?
C45A C46A C67A C6A -2(2) . . . . ?
C5A C6A C67A C64A 147.9(17) . . . . ?
C7A C6A C67A C64A 1(2) . . . . ?
C5A C6A C67A C46A 5(3) . . . . ?
C7A C6A C67A C46A -142.5(17) . . . . ?
C4A C3A C68A C73A 1(3) . . . . ?
C2A C3A C68A C73A -142(2) . . . . ?
C4A C3A C68A C69A 148.4(16) . . . . ?
C2A C3A C68A C69A 6(3) . . . . ?
C40A C41A C69A C70A 2(2) . . . . ?
C42A C41A C69A C70A 141(2) . . . . ?
C40A C41A C69A C68A -146.7(16) . . . . ?
C42A C41A C69A C68A -7(3) . . . . ?
C73A C68A C69A C70A 5(3) . . . . ?
C3A C68A C69A C70A -145.0(19) . . . . ?
C73A C68A C69A C41A 151.1(19) . . . . ?
C3A C68A C69A C41A 1(3) . . . . ?
C41A C69A C70A C71A -148.2(18) . . . . ?
C68A C69A C70A C71A -1(3) . . . . ?
C41A C69A C70A C80A -2(2) . . . . ?
C68A C69A C70A C80A 145.6(16) . . . . ?
C69A C70A C71A C77A 149.5(18) . . . . ?
C80A C70A C71A C77A 3(2) . . . . ?
C69A C70A C71A C72A -4(3) . . . . ?
C80A C70A C71A C72A -151.0(14) . . . . ?
C77A C71A C72A C74A -6(2) . . . . ?
C70A C71A C72A C74A 146.5(14) . . . . ?
C77A C71A C72A C73A -148.1(16) . . . . ?
C70A C71A C72A C73A 4(2) . . . . ?
C9A C10A C73A C68A 6(3) . . . . ?
C11A C10A C73A C68A 149.0(15) . . . . ?
C9A C10A C73A C72A -141(2) . . . . ?
C11A C10A C73A C72A 2.0(19) . . . . ?
C3A C68A C73A C10A -1(3) . . . . ?
C69A C68A C73A C10A -147.9(16) . . . . ?
C3A C68A C73A C72A 142.2(19) . . . . ?
C69A C68A C73A C72A -5(3) . . . . ?
C74A C72A C73A C10A -0.3(19) . . . . ?
C71A C72A C73A C10A 145.5(15) . . . . ?
C74A C72A C73A C68A -145.5(16) . . . . ?
C71A C72A C73A C68A 0(2) . . . . ?
C71A C72A C74A C75A 4(2) . . . . ?
C73A C72A C74A C75A 150.7(14) . . . . ?
C71A C72A C74A C11A -148.0(14) . . . . ?
C73A C72A C74A C11A -1.6(16) . . . . ?
C12A C11A C74A C75A -6(2) . . . . ?
C10A C11A C74A C75A -148.7(14) . . . . ?
C12A C11A C74A C72A 145.7(14) . . . . ?
C10A C11A C74A C72A 2.6(16) . . . . ?
C72A C74A C75A C18A -148.3(14) . . . . ?
C11A C74A C75A C18A -1(2) . . . . ?
C72A C74A C75A C76A -1(2) . . . . ?
C11A C74A C75A C76A 146.3(15) . . . . ?
C17A C18A C75A C74A 7(2) . . . . ?
C19A C18A C75A C74A 144.9(16) . . . . ?
C17A C18A C75A C76A -141.0(18) . . . . ?
C19A C18A C75A C76A -3(2) . . . . ?
C26A C25A C76A C77A -2.5(18) . . . . ?
C24A C25A C76A C77A -140.9(16) . . . . ?
C26A C25A C76A C75A 145.9(15) . . . . ?
C24A C25A C76A C75A 8(3) . . . . ?
C74A C75A C76A C25A -147.8(16) . . . . ?
C18A C75A C76A C25A -2(2) . . . . ?
C74A C75A C76A C77A 0(2) . . . . ?
C18A C75A C76A C77A 145.4(14) . . . . ?
C70A C71A C77A C76A -147.3(16) . . . . ?
C72A C71A C77A C76A 4(3) . . . . ?
C70A C71A C77A C78A -10(3) . . . . ?
C72A C71A C77A C78A 140.9(18) . . . . ?
C25A C76A C77A C71A 148.9(16) . . . . ?
C75A C76A C77A C71A -1(2) . . . . ?
C25A C76A C77A C78A 0.4(16) . . . . ?
C75A C76A C77A C78A -149.7(13) . . . . ?
C25A C26A C78A C79A -146.6(16) . . . . ?
C27A C26A C78A C79A 1(3) . . . . ?
C25A C26A C78A C77A -4(2) . . . . ?
C27A C26A C78A C77A 143.5(16) . . . . ?
C71A C77A C78A C26A -141(2) . . . . ?
C76A C77A C78A C26A 2.4(18) . . . . ?
C71A C77A C78A C79A 5(2) . . . . ?
C76A C77A C78A C79A 148.5(13) . . . . ?
C34A C33A C79A C80A -5(3) . . . . ?
C32A C33A C79A C80A -148.0(16) . . . . ?
C34A C33A C79A C78A 149.3(14) . . . . ?
C32A C33A C79A C78A 6(2) . . . . ?
C26A C78A C79A C80A 151.4(18) . . . . ?
C77A C78A C79A C80A 8(2) . . . . ?
C26A C78A C79A C33A -5(3) . . . . ?
C77A C78A C79A C33A -148.5(15) . . . . ?
C33A C79A C80A C40A 7(3) . . . . ?
C78A C79A C80A C40A -148.3(16) . . . . ?
C33A C79A C80A C70A 138(2) . . . . ?
C78A C79A C80A C70A -18(3) . . . . ?
C39A C40A C80A C79A -3(3) . . . . ?
C41A C40A C80A C79A 145.4(18) . . . . ?
C39A C40A C80A C70A -148.2(18) . . . . ?
C41A C40A C80A C70A 0.5(17) . . . . ?
C69A C70A C80A C79A -138(2) . . . . ?
C71A C70A C80A C79A 13(3) . . . . ?
C69A C70A C80A C40A 0.8(18) . . . . ?
C71A C70A C80A C40A 151.3(15) . . . . ?
C19P C1P C2P N1P -0.8(15) . . . . ?
C19P C1P C2P C3P -178.0(9) . . . . ?
C20P N1P C2P C1P -179.1(8) . . . . ?
Ni1P N1P C2P C1P 1.5(12) . . . . ?
C20P N1P C2P C3P -1.6(9) . . . . ?
Ni1P N1P C2P C3P 179.1(6) . . . . ?
C1P C2P C3P C4P 179.3(8) . . . . ?
N1P C2P C3P C4P 1.7(10) . . . . ?
C1P C2P C3P C21P 0.1(15) . . . . ?
N1P C2P C3P C21P -177.5(9) . . . . ?
C2P C3P C4P C20P -1.1(10) . . . . ?
C21P C3P C4P C20P 178.1(11) . . . . ?
C2P C3P C4P C23P -176.3(9) . . . . ?
C21P C3P C4P C23P 2.9(18) . . . . ?
C20P C5P C6P N2P 4.7(13) . . . . ?
C20P C5P C6P C7P -175.4(8) . . . . ?
C9P N2P C6P C5P -179.8(8) . . . . ?
Ni1P N2P C6P C5P -2.3(11) . . . . ?
C9P N2P C6P C7P 0.3(8) . . . . ?
Ni1P N2P C6P C7P 177.8(5) . . . . ?
C5P C6P C7P C8P -179.5(8) . . . . ?
N2P C6P C7P C8P 0.4(9) . . . . ?
C5P C6P C7P C25P 1.4(13) . . . . ?
N2P C6P C7P C25P -178.7(7) . . . . ?
C6P C7P C8P C9P -0.9(9) . . . . ?
C25P C7P C8P C9P 178.2(8) . . . . ?
C6P C7P C8P C27P -178.8(9) . . . . ?
C25P C7P C8P C27P 0.3(15) . . . . ?
C6P N2P C9P C10P 178.7(8) . . . . ?
Ni1P N2P C9P C10P 1.2(12) . . . . ?
C6P N2P C9P C8P -0.9(8) . . . . ?
Ni1P N2P C9P C8P -178.4(5) . . . . ?
C7P C8P C9P N2P 1.1(9) . . . . ?
C27P C8P C9P N2P 179.2(8) . . . . ?
C7P C8P C9P C10P -178.4(8) . . . . ?
C27P C8P C9P C10P -0.3(13) . . . . ?
N2P C9P C10P C11P -1.2(14) . . . . ?
C8P C9P C10P C11P 178.3(8) . . . . ?
C9P C10P C11P N3P 1.5(14) . . . . ?
C9P C10P C11P C12P -174.9(8) . . . . ?
C14P N3P C11P C10P -178.1(8) . . . . ?
Ni1P N3P C11P C10P -1.8(12) . . . . ?
C14P N3P C11P C12P -1.3(8) . . . . ?
Ni1P N3P C11P C12P 175.0(5) . . . . ?
C10P C11P C12P C13P 178.3(8) . . . . ?
N3P C11P C12P C13P 1.5(9) . . . . ?
C10P C11P C12P C29P 1.9(13) . . . . ?
N3P C11P C12P C29P -174.9(8) . . . . ?
C11P C12P C13P C14P -1.0(9) . . . . ?
C29P C12P C13P C14P 175.1(9) . . . . ?
C11P C12P C13P C31P -177.5(8) . . . . ?
C29P C12P C13P C31P -1.3(15) . . . . ?
C11P N3P C14P C15P -179.1(8) . . . . ?
Ni1P N3P C14P C15P 4.6(11) . . . . ?
C11P N3P C14P C13P 0.7(8) . . . . ?
Ni1P N3P C14P C13P -175.7(5) . . . . ?
C12P C13P C14P C15P 180.0(8) . . . . ?
C31P C13P C14P C15P -3.4(13) . . . . ?
C12P C13P C14P N3P 0.3(9) . . . . ?
C31P C13P C14P N3P 176.9(7) . . . . ?
N3P C14P C15P C16P -5.4(13) . . . . ?
C13P C14P C15P C16P 175.0(8) . . . . ?
C19P N4P C16P C15P -178.2(8) . . . . ?
Ni1P N4P C16P C15P 2.5(11) . . . . ?
C19P N4P C16P C17P -0.3(9) . . . . ?
Ni1P N4P C16P C17P -179.5(5) . . . . ?
C14P C15P C16P N4P 1.7(13) . . . . ?
C14P C15P C16P C17P -176.1(8) . . . . ?
N4P C16P C17P C18P 0.3(10) . . . . ?
C15P C16P C17P C18P 178.3(8) . . . . ?
N4P C16P C17P C33P -178.3(8) . . . . ?
C15P C16P C17P C33P -0.3(13) . . . . ?
C16P C17P C18P C19P -0.2(10) . . . . ?
C33P C17P C18P C19P 178.4(8) . . . . ?
C16P C17P C18P C35P -178.8(10) . . . . ?
C33P C17P C18P C35P -0.2(17) . . . . ?
C2P C1P C19P N4P 0.3(15) . . . . ?
C2P C1P C19P C18P -179.7(9) . . . . ?
C16P N4P C19P C1P -179.8(8) . . . . ?
Ni1P N4P C19P C1P -0.6(12) . . . . ?
C16P N4P C19P C18P 0.2(9) . . . . ?
Ni1P N4P C19P C18P 179.4(5) . . . . ?
C17P C18P C19P C1P -180.0(9) . . . . ?
C35P C18P C19P C1P -1.3(15) . . . . ?
C17P C18P C19P N4P 0.0(10) . . . . ?
C35P C18P C19P N4P 178.7(9) . . . . ?
C6P C5P C20P N1P -3.4(13) . . . . ?
C6P C5P C20P C4P 176.1(8) . . . . ?
C2P N1P C20P C5P -179.6(8) . . . . ?
Ni1P N1P C20P C5P -0.3(12) . . . . ?
C2P N1P C20P C4P 0.9(9) . . . . ?
Ni1P N1P C20P C4P -179.8(6) . . . . ?
C3P C4P C20P C5P -179.4(8) . . . . ?
C23P C4P C20P C5P -3.9(14) . . . . ?
C3P C4P C20P N1P 0.1(10) . . . . ?
C23P C4P C20P N1P 175.6(8) . . . . ?
C4P C3P C21P C22P -92.5(14) . . . . ?
C2P C3P C21P C22P 86.6(14) . . . . ?
C3P C4P C23P C24P 98.4(12) . . . . ?
C20P C4P C23P C24P -76.1(13) . . . . ?
C8P C7P C25P C26P -99.3(12) . . . . ?
C6P C7P C25P C26P 79.6(11) . . . . ?
C7P C8P C27P C28P 100.9(11) . . . . ?
C9P C8P C27P C28P -76.7(11) . . . . ?
C13P C12P C29P C30P -94.2(12) . . . . ?
C11P C12P C29P C30P 81.3(12) . . . . ?
C12P C13P C31P C32P 94.1(12) . . . . ?
C14P C13P C31P C32P -81.8(11) . . . . ?
C18P C17P C33P C34P -92.3(13) . . . . ?
C16P C17P C33P C34P 86.0(12) . . . . ?
C17P C18P C35P C36P 90.4(14) . . . . ?
C19P C18P C35P C36P -88.0(13) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         2.110
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.190

####################################################################### 
# 
# 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_ho2lun@c80-160k
_database_code_depnum_ccdc_archive 'CCDC 1947205'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-160k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_ho2lun@c80-160k     
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-160k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.750(3)
_cell_length_b                   15.430(3)
_cell_length_c                   17.760(4)
_cell_angle_alpha                81.21(3)
_cell_angle_beta                 74.41(3)
_cell_angle_gamma                86.49(3)
_cell_volume                     3846.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    56840
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56840
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         35.517
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             14943
_reflns_number_gt                12158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1229P)²+12.7544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14943
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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 0.55231(15) 0.14585(13) 0.17308(13) 0.0562(6) Uani 0.4505(16) 1 d . U P
A 1
Ho1 Ho 0.32579(7) 0.24573(9) 0.19527(6) 0.0462(3) Uani 0.4505(16) 1 d . U P A 1
Ho2 Ho 0.43624(9) 0.22969(8) 0.34797(5) 0.0470(3) Uani 0.4505(16) 1 d . U P A 1
N1 N 0.4417(3) 0.2085(3) 0.2376(2) 0.0258(9) Uani 1 1 d . . . A 1
Lu2 Lu 0.5434(2) 0.1191(2) 0.2141(2) 0.1679(16) Uani 0.3346(14) 1 d . U P B 2
Ho3 Ho 0.37132(15) 0.28771(13) 0.16946(10) 0.0714(5) Uani 0.3346(14) 1 d . U P
B 2
Ho4 Ho 0.38937(14) 0.20415(16) 0.35561(7) 0.0770(6) Uani 0.3346(14) 1 d . U P B
2
Ho5 Ho 0.4232(4) 0.2785(4) 0.3252(3) 0.1023(17) Uani 0.1520(18) 1 d . U P C 3
Ho8 Ho 0.3826(8) 0.2289(7) 0.1483(5) 0.091(3) Uani 0.0629(18) 1 d . U P C 3
Ho6 Ho 0.4156(5) 0.3283(3) 0.1840(3) 0.0703(19) Uani 0.0793(15) 1 d . U P D 4
Ho7 Ho 0.3418(5) 0.1639(4) 0.3377(3) 0.059(2) Uani 0.0629(14) 1 d . U P D 4
Lu3 Lu 0.5668(4) 0.1641(3) 0.1672(3) 0.0792(14) Uani 0.2147(16) 1 d . U P D 4
Ho9 Ho 0.3250(5) 0.1948(8) 0.2055(7) 0.095(2) Uani 0.0727(19) 1 d . U P E 5
C1A C 0.2129(6) 0.3451(6) 0.3462(6) 0.068(2) Uani 1 1 d . . . A 1
C2A C 0.1954(6) 0.2607(8) 0.3914(6) 0.078(3) Uani 1 1 d . . . A 1
C3A C 0.1617(5) 0.2015(7) 0.3508(6) 0.066(2) Uani 1 1 d . . . A 1
C4A C 0.1554(6) 0.2503(8) 0.2750(7) 0.083(3) Uani 1 1 d . . . A 1
C5A C 0.1865(7) 0.3371(8) 0.2698(8) 0.102(4) Uani 1 1 d . . . A 1
C6A C 0.2300(8) 0.3844(8) 0.2004(6) 0.089(3) Uani 1 1 d . . . A 1
C7A C 0.2423(6) 0.3472(7) 0.1287(6) 0.075(3) Uani 1 1 d . . . A 1
C8A C 0.2160(6) 0.2575(7) 0.1311(5) 0.074(3) Uani 1 1 d . . . A 1
C9A C 0.1715(6) 0.2077(7) 0.2068(6) 0.078(3) Uani 1 1 d . . . A 1
C10A C 0.1944(7) 0.1170(8) 0.2181(6) 0.083(3) Uani 1 1 d . . . A 1
C11A C 0.2629(7) 0.0757(6) 0.1570(6) 0.078(3) Uani 1 1 d . . . A 1
C12A C 0.3128(8) 0.1265(7) 0.0854(6) 0.077(3) Uani 1 1 d . . . A 1
C13A C 0.2873(7) 0.2159(7) 0.0729(6) 0.076(3) Uani 1 1 d . . . A 1
C14A C 0.3601(7) 0.2784(6) 0.0324(4) 0.067(2) Uani 1 1 d . . . A 1
C15A C 0.4579(7) 0.2519(5) 0.0031(4) 0.059(2) Uani 1 1 d . . . A 1
C16A C 0.4797(8) 0.1617(5) 0.0111(4) 0.063(2) Uani 1 1 d . . . A 1
C17A C 0.4057(8) 0.0989(6) 0.0527(5) 0.069(3) Uani 1 1 d . . . A 1
C18A C 0.4431(9) 0.0253(5) 0.0930(5) 0.075(3) Uani 1 1 d . . . A 1
C19A C 0.5504(11) 0.0410(6) 0.0731(6) 0.093(4) Uani 1 1 d . . . A 1
C20A C 0.5685(7) 0.1260(5) 0.0234(5) 0.060(2) Uani 1 1 d . . . A 1
C21A C 0.6390(7) 0.1850(7) 0.0261(5) 0.075(3) Uani 1 1 d . . . A 1
C22A C 0.6986(6) 0.1504(8) 0.0759(6) 0.084(3) Uani 1 1 d . . . A 1
C23A C 0.6804(7) 0.0619(6) 0.1228(6) 0.073(2) Uani 1 1 d . . . A 1
C24A C 0.6037(10) 0.0081(7) 0.1254(7) 0.095(4) Uani 1 1 d . . . A 1
C25A C 0.5525(9) -0.0387(5) 0.1990(6) 0.085(3) Uani 1 1 d . . . A 1
C26A C 0.5769(8) -0.0313(5) 0.2706(7) 0.076(3) Uani 1 1 d . . . A 1
C27A C 0.6483(7) 0.0285(7) 0.2740(6) 0.082(3) Uani 1 1 d . . . A 1
C28A C 0.6999(7) 0.0722(8) 0.2025(8) 0.097(4) Uani 1 1 d . . . A 1
C29A C 0.7264(5) 0.1617(9) 0.1980(7) 0.084(3) Uani 1 1 d . . . A 1
C30A C 0.7043(6) 0.2070(8) 0.2668(7) 0.083(3) Uani 1 1 d . . . A 1
C31A C 0.6580(5) 0.1569(8) 0.3402(5) 0.074(3) Uani 1 1 d . . . A 1
C32A C 0.6319(6) 0.0712(6) 0.3406(5) 0.068(2) Uani 1 1 d . . . A 1
C33A C 0.5434(7) 0.0554(6) 0.4050(5) 0.071(3) Uani 1 1 d . . . A 1
C34A C 0.5187(6) 0.1361(6) 0.4443(5) 0.067(2) Uani 1 1 d . . . A 1
C35A C 0.5918(7) 0.1982(6) 0.4018(5) 0.069(3) Uani 1 1 d . . . A 1
C36A C 0.5714(9) 0.2874(7) 0.3907(6) 0.085(3) Uani 1 1 d . . . A 1
C37A C 0.4775(8) 0.3174(6) 0.4269(6) 0.076(3) Uani 1 1 d . . . A 1
C38A C 0.4005(8) 0.2550(5) 0.4737(4) 0.070(3) Uani 1 1 d . . . A 1
C39A C 0.4236(7) 0.1616(6) 0.4801(4) 0.061(2) Uani 1 1 d . . . A 1
C40A C 0.3551(7) 0.1038(6) 0.4743(4) 0.062(2) Uani 1 1 d . . . A 1
C41A C 0.2650(5) 0.1359(6) 0.4598(4) 0.0581(19) Uani 1 1 d . . . A 1
C42A C 0.2452(6) 0.2281(7) 0.4499(5) 0.070(2) Uani 1 1 d . . . A 1
C43A C 0.3139(7) 0.2886(6) 0.4572(5) 0.063(2) Uani 1 1 d . . . A 1
C44A C 0.3340(11) 0.3712(6) 0.4019(6) 0.093(4) Uani 1 1 d . . . A 1
C45A C 0.2811(11) 0.3975(7) 0.3472(7) 0.097(4) Uani 1 1 d . . . A 1
C46A C 0.3303(12) 0.4498(5) 0.2734(7) 0.100(4) Uani 1 1 d . . . A 1
C47A C 0.4296(11) 0.4677(4) 0.2549(7) 0.088(4) Uani 1 1 d . . . A 1
C48A C 0.4824(13) 0.4345(5) 0.3091(7) 0.105(5) Uani 1 1 d . . . A 1
C49A C 0.4387(10) 0.3895(6) 0.3833(6) 0.083(3) Uani 1 1 d . . . A 1
C50A C 0.6197(7) 0.3379(7) 0.3187(7) 0.079(3) Uani 1 1 d . . . A 1
C51A C 0.5773(9) 0.4093(7) 0.2785(9) 0.096(4) Uani 1 1 d . . . A 1
C52A C 0.6119(10) 0.4164(6) 0.1949(7) 0.095(4) Uani 1 1 d . . . A 1
C53A C 0.6819(8) 0.3446(8) 0.1837(7) 0.095(4) Uani 1 1 d . . . A 1
C54A C 0.6867(7) 0.2972(8) 0.2575(7) 0.092(4) Uani 1 1 d . . . A 1
C55A C 0.7230(6) 0.2115(7) 0.1224(6) 0.075(3) Uani 1 1 d . . . A 1
C56A C 0.6983(6) 0.3024(8) 0.1169(6) 0.081(3) Uani 1 1 d . . . A 1
C57A C 0.6442(7) 0.3364(7) 0.0604(6) 0.074(3) Uani 1 1 d . . . A 1
C58A C 0.6158(6) 0.2768(5) 0.0178(4) 0.0585(19) Uani 1 1 d . . . A 1
C59A C 0.5258(6) 0.3095(5) 0.0047(4) 0.060(2) Uani 1 1 d . . . A 1
C60A C 0.4992(7) 0.3895(5) 0.0390(4) 0.062(2) Uani 1 1 d . . . A 1
C61A C 0.5735(9) 0.4054(6) 0.0739(6) 0.084(3) Uani 1 1 d . . . A 1
C62A C 0.5571(12) 0.4432(6) 0.1424(7) 0.103(5) Uani 1 1 d . . . A 1
C63A C 0.4635(11) 0.4730(4) 0.1722(7) 0.087(3) Uani 1 1 d . . . A 1
C64A C 0.3854(10) 0.4579(5) 0.1400(6) 0.091(4) Uani 1 1 d . . . A 1
C65A C 0.4027(9) 0.4131(6) 0.0723(6) 0.087(3) Uani 1 1 d . . . A 1
C66A C 0.3322(8) 0.3600(7) 0.0659(6) 0.082(3) Uani 1 1 d . . . A 1
C67A C 0.3052(9) 0.4434(6) 0.2026(7) 0.088(3) Uani 1 1 d . . . A 1
C68A C 0.1836(6) 0.1121(8) 0.3584(6) 0.077(3) Uani 1 1 d . . . A 1
C69A C 0.2367(6) 0.0780(6) 0.4154(5) 0.063(2) Uani 1 1 d . . . A 1
C70A C 0.3069(8) 0.0100(6) 0.4002(5) 0.075(3) Uani 1 1 d . . . A 1
C71A C 0.3254(10) -0.0285(6) 0.3303(6) 0.085(3) Uani 1 1 d . . . A 1
C72A C 0.2706(8) -0.0010(6) 0.2806(6) 0.082(3) Uani 1 1 d . . . A 1
C73A C 0.1995(7) 0.0698(8) 0.2912(6) 0.080(3) Uani 1 1 d . . . A 1
C74A C 0.3046(9) 0.0045(6) 0.1968(8) 0.089(3) Uani 1 1 d . . . A 1
C75A C 0.3968(11) -0.0204(5) 0.1658(6) 0.089(4) Uani 1 1 d . . . A 1
C76A C 0.4525(9) -0.0536(4) 0.2193(7) 0.080(3) Uani 1 1 d . . . A 1
C77A C 0.4172(9) -0.0567(4) 0.3015(7) 0.084(3) Uani 1 1 d . . . A 1
C78A C 0.4937(9) -0.0420(5) 0.3337(6) 0.079(3) Uani 1 1 d . . . A 1
C79A C 0.4759(7) 0.0025(6) 0.3995(5) 0.073(3) Uani 1 1 d . . . A 1
C80A C 0.3813(7) 0.0256(5) 0.4360(4) 0.059(2) Uani 1 1 d . . . A 1
Ni1P Ni 0.07372(4) 0.45889(3) 0.41951(4) 0.02092(16) Uani 1 1 d . . . F 1
N1P N 0.0372(3) 0.4834(2) 0.3198(3) 0.0244(8) Uani 1 1 d . . . F 1
N2P N -0.0035(3) 0.3536(2) 0.4499(2) 0.0224(8) Uani 1 1 d . . . F 1
N3P N 0.1141(3) 0.4316(2) 0.5176(3) 0.0239(8) Uani 1 1 d . . . F 1
N4P N 0.1550(3) 0.5619(2) 0.3873(3) 0.0241(8) Uani 1 1 d . . . F 1
C1P C 0.1281(4) 0.6144(3) 0.2590(3) 0.0313(11) Uani 1 1 d . . . F 1
H1P H 0.142551 0.658609 0.214355 0.038 Uiso 1 1 calc R U . F 1
C2P C 0.0668(4) 0.5508(3) 0.2588(3) 0.0272(10) Uani 1 1 d . . . F 1
C3P C 0.0279(4) 0.5447(4) 0.1934(4) 0.0364(13) Uani 1 1 d . . . F 1
C4P C -0.0287(4) 0.4732(4) 0.2158(3) 0.0313(11) Uani 1 1 d . . . F 1
C5P C -0.0674(3) 0.3617(3) 0.3357(3) 0.0262(10) Uani 1 1 d . . . F 1
H5P H -0.108914 0.335897 0.313236 0.031 Uiso 1 1 calc R U . F 1
C6P C -0.0568(3) 0.3217(3) 0.4074(3) 0.0234(10) Uani 1 1 d . . . F 1
C7P C -0.1003(3) 0.2409(3) 0.4484(3) 0.0261(10) Uani 1 1 d . . . F 1
C8P C -0.0737(3) 0.2226(3) 0.5168(3) 0.0284(11) Uani 1 1 d . . . F 1
C9P C -0.0136(3) 0.2933(3) 0.5163(3) 0.0245(10) Uani 1 1 d . . . F 1
C10P C 0.0287(4) 0.2974(3) 0.5765(3) 0.0257(10) Uani 1 1 d . . . F 1
H10P H 0.013949 0.253299 0.621266 0.031 Uiso 1 1 calc R U . F 1
C11P C 0.0901(3) 0.3601(3) 0.5758(3) 0.0239(10) Uani 1 1 d . . . F 1
C12P C 0.1388(4) 0.3601(3) 0.6364(3) 0.0294(11) Uani 1 1 d . . . F 1
C13P C 0.1927(4) 0.4330(3) 0.6157(3) 0.0264(10) Uani 1 1 d . . . F 1
C14P C 0.1770(3) 0.4759(3) 0.5419(3) 0.0240(10) Uani 1 1 d . . . F 1
C15P C 0.2208(3) 0.5518(3) 0.5011(3) 0.0252(10) Uani 1 1 d . . . F 1
H15P H 0.261021 0.578618 0.524095 0.030 Uiso 1 1 calc R U . F 1
C16P C 0.2099(3) 0.5913(3) 0.4290(3) 0.0245(10) Uani 1 1 d . . . F 1
C17P C 0.2597(4) 0.6691(3) 0.3853(3) 0.0283(10) Uani 1 1 d . . . F 1
C18P C 0.2356(4) 0.6860(3) 0.3167(3) 0.0306(11) Uani 1 1 d . . . F 1
C19P C 0.1702(3) 0.6193(3) 0.3184(3) 0.0267(10) Uani 1 1 d . . . F 1
C20P C -0.0222(3) 0.4364(3) 0.2941(3) 0.0236(9) Uani 1 1 d . . . F 1
C21P C 0.0499(5) 0.6043(5) 0.1164(4) 0.0504(18) Uani 1 1 d . . . F 1
H21A H 0.056222 0.664852 0.125958 0.060 Uiso 1 1 calc R U . F 1
H21B H -0.002899 0.604192 0.091755 0.060 Uiso 1 1 calc R U . F 1
C22P C 0.1409(6) 0.5759(8) 0.0595(5) 0.083(3) Uani 1 1 d . . . F 1
H22A H 0.153044 0.616302 0.009805 0.125 Uiso 1 1 calc R U . F 1
H22B H 0.193553 0.576969 0.083285 0.125 Uiso 1 1 calc R U . F 1
H22C H 0.134465 0.516342 0.049101 0.125 Uiso 1 1 calc R U . F 1
C23P C -0.0846(4) 0.4356(4) 0.1698(4) 0.0401(14) Uani 1 1 d . . . F 1
H23A H -0.094988 0.481225 0.127118 0.048 Uiso 1 1 calc R U . F 1
H23B H -0.146992 0.418250 0.205158 0.048 Uiso 1 1 calc R U . F 1
C24P C -0.0354(6) 0.3559(6) 0.1337(4) 0.0575(19) Uani 1 1 d . . . F 1
H24A H -0.074227 0.333587 0.104288 0.086 Uiso 1 1 calc R U . F 1
H24B H 0.025878 0.373039 0.097787 0.086 Uiso 1 1 calc R U . F 1
H24C H -0.026118 0.310073 0.175816 0.086 Uiso 1 1 calc R U . F 1
C25P C -0.1604(4) 0.1881(3) 0.4173(4) 0.0367(13) Uani 1 1 d . . . F 1
H25A H -0.204076 0.228184 0.394239 0.044 Uiso 1 1 calc R U . F 1
H25B H -0.198848 0.147931 0.461697 0.044 Uiso 1 1 calc R U . F 1
C26P C -0.1028(5) 0.1342(4) 0.3545(5) 0.057(2) Uani 1 1 d . . . F 1
H26A H -0.145417 0.101098 0.336263 0.086 Uiso 1 1 calc R U . F 1
H26B H -0.065699 0.173679 0.309810 0.086 Uiso 1 1 calc R U . F 1
H26C H -0.060470 0.093397 0.377292 0.086 Uiso 1 1 calc R U . F 1
C27P C -0.0950(4) 0.1449(3) 0.5792(4) 0.0353(12) Uani 1 1 d . . . F 1
H27A H -0.148624 0.113810 0.572760 0.042 Uiso 1 1 calc R U . F 1
H27B H -0.114464 0.165226 0.631528 0.042 Uiso 1 1 calc R U . F 1
C28P C -0.0122(5) 0.0809(3) 0.5772(4) 0.0439(15) Uani 1 1 d . . . F 1
H28A H -0.030560 0.031437 0.619456 0.066 Uiso 1 1 calc R U . F 1
H28B H 0.006536 0.059289 0.526010 0.066 Uiso 1 1 calc R U . F 1
H28C H 0.040721 0.110742 0.584822 0.066 Uiso 1 1 calc R U . F 1
C29P C 0.1327(4) 0.2895(3) 0.7054(3) 0.0370(13) Uani 1 1 d . . . F 1
H29A H 0.066349 0.271601 0.727218 0.044 Uiso 1 1 calc R U . F 1
H29B H 0.152422 0.313251 0.747092 0.044 Uiso 1 1 calc R U . F 1
C30P C 0.1940(6) 0.2088(4) 0.6836(4) 0.0531(18) Uani 1 1 d . . . F 1
H30A H 0.187439 0.164777 0.730687 0.080 Uiso 1 1 calc R U . F 1
H30B H 0.173897 0.184148 0.643199 0.080 Uiso 1 1 calc R U . F 1
H30C H 0.259996 0.225811 0.663079 0.080 Uiso 1 1 calc R U . F 1
C31P C 0.2616(4) 0.4611(3) 0.6546(4) 0.0334(12) Uani 1 1 d . . . F 1
H31A H 0.242150 0.438196 0.711681 0.040 Uiso 1 1 calc R U . F 1
H31B H 0.260371 0.525904 0.649246 0.040 Uiso 1 1 calc R U . F 1
C32P C 0.3611(5) 0.4294(4) 0.6201(5) 0.0513(18) Uani 1 1 d . . . F 1
H32A H 0.403287 0.449586 0.647820 0.077 Uiso 1 1 calc R U . F 1
H32B H 0.363173 0.365121 0.626371 0.077 Uiso 1 1 calc R U . F 1
H32C H 0.381400 0.452865 0.563911 0.077 Uiso 1 1 calc R U . F 1
C33P C 0.3259(4) 0.7188(3) 0.4139(4) 0.0352(12) Uani 1 1 d . . . F 1
H33A H 0.303336 0.715583 0.472032 0.042 Uiso 1 1 calc R U . F 1
H33B H 0.324545 0.781345 0.390787 0.042 Uiso 1 1 calc R U . F 1
C34P C 0.4273(5) 0.6837(6) 0.3924(5) 0.0587(19) Uani 1 1 d . . . F 1
H34A H 0.466854 0.718330 0.412367 0.088 Uiso 1 1 calc R U . F 1
H34B H 0.429388 0.622184 0.416122 0.088 Uiso 1 1 calc R U . F 1
H34C H 0.450609 0.687982 0.334832 0.088 Uiso 1 1 calc R U . F 1
C35P C 0.2707(4) 0.7570(3) 0.2487(4) 0.0393(14) Uani 1 1 d . . . F 1
H35A H 0.219262 0.775953 0.223357 0.047 Uiso 1 1 calc R U . F 1
H35B H 0.287829 0.808135 0.269169 0.047 Uiso 1 1 calc R U . F 1
C36P C 0.3542(7) 0.7285(5) 0.1879(4) 0.064(2) Uani 1 1 d . . . F 1
H36A H 0.374067 0.777230 0.145193 0.096 Uiso 1 1 calc R U . F 1
H36B H 0.405991 0.710918 0.212349 0.096 Uiso 1 1 calc R U . F 1
H36C H 0.337392 0.678721 0.166515 0.096 Uiso 1 1 calc R U . F 1
C1S C 0.2687(6) 0.3800(4) -0.1150(5) 0.0560(19) Uani 1 1 d . . . G 1
H1S H 0.271567 0.440281 -0.110362 0.067 Uiso 1 1 calc R U . G 1
C2S C 0.3444(7) 0.3390(5) -0.1626(5) 0.064(2) Uani 1 1 d . . . G 1
H2S H 0.398356 0.372327 -0.190242 0.077 Uiso 1 1 calc R U . G 1
C3S C 0.3442(7) 0.2536(5) -0.1709(5) 0.067(2) Uani 1 1 d . . . G 1
H3S H 0.397228 0.226788 -0.203159 0.080 Uiso 1 1 calc R U . G 1
C4S C 0.2639(7) 0.2056(5) -0.1309(6) 0.074(3) Uani 1 1 d . . . G 1
H4S H 0.261333 0.145528 -0.136040 0.089 Uiso 1 1 calc R U . G 1
C5S C 0.1880(7) 0.2461(6) -0.0835(6) 0.076(3) Uani 1 1 d . . . G 1
H5S H 0.133287 0.213637 -0.056245 0.091 Uiso 1 1 calc R U . G 1
C6S C 0.1915(6) 0.3341(5) -0.0756(5) 0.0569(18) Uani 1 1 d . . . G 1
H6S H 0.139636 0.361556 -0.042600 0.068 Uiso 1 1 calc R U . G 1
C7S C -0.0088(8) -0.0253(8) 0.2039(5) 0.140(6) Uani 1 1 d G . . H 1
H7S H -0.050000 -0.030172 0.255599 0.168 Uiso 1 1 calc R U . H 1
C8S C -0.0165(8) 0.0469(7) 0.1485(8) 0.125(5) Uani 1 1 d G . . H 1
H8S H -0.062868 0.091370 0.162278 0.150 Uiso 1 1 calc R U . H 1
C9S C 0.0437(10) 0.0541(9) 0.0728(7) 0.218(13) Uani 1 1 d G . . H 1
H9S H 0.038507 0.103420 0.034898 0.261 Uiso 1 1 calc R U . H 1
C10S C 0.1116(9) -0.0110(12) 0.0526(6) 0.216(14) Uani 1 1 d G . . H 1
H10S H 0.152750 -0.006072 0.000838 0.259 Uiso 1 1 calc R U . H 1
C11S C 0.1192(8) -0.0832(9) 0.1080(9) 0.145(6) Uani 1 1 d G . . H 1
H11S H 0.165620 -0.127614 0.094158 0.174 Uiso 1 1 calc R U . H 1
C12S C 0.0590(10) -0.0903(7) 0.1837(8) 0.142(6) Uani 1 1 d G . . H 1
H12S H 0.064245 -0.139665 0.221539 0.170 Uiso 1 1 calc R U . H 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 N1 2.013(5) . ?
Lu1 C23A 2.278(9) . ?
Lu1 C22A 2.371(10) . ?
Lu1 C24A 2.412(10) . ?
Lu1 C28A 2.536(10) . ?
Lu1 C21A 2.574(9) . ?
Lu1 C19A 2.586(9) . ?
Lu1 C55A 2.643(8) . ?
Lu1 C20A 2.667(8) . ?
Lu1 C29A 2.752(8) . ?
Lu1 C25A 2.814(8) . ?
Lu1 C27A 2.925(8) . ?
Ho1 N1 2.063(4) . ?
Ho1 C8A 2.201(7) . ?
Ho1 C7A 2.312(7) . ?
Ho1 C9A 2.333(8) . ?
Ho1 C6A 2.490(10) . ?
Ho1 C13A 2.502(8) . ?
Ho1 C4A 2.535(10) . ?
Ho1 C5A 2.591(12) . ?
Ho1 C66A 2.657(8) . ?
Ho1 C10A 2.769(8) . ?
Ho1 C14A 2.771(7) . ?
Ho1 C12A 2.926(8) . ?
Ho2 N1 2.016(4) . ?
Ho2 C38A 2.241(7) . ?
Ho2 C37A 2.304(7) . ?
Ho2 C39A 2.383(7) . ?
Ho2 C43A 2.510(8) . ?
Ho2 C36A 2.565(8) . ?
Ho2 C34A 2.577(6) . ?
Ho2 C49A 2.640(8) . ?
Ho2 C35A 2.705(7) . ?
Ho2 C44A 2.723(8) . ?
Ho2 C40A 2.783(7) . ?
Ho2 C42A 2.910(9) . ?
Lu2 Ho4 3.282(3) . ?
Lu2 Ho3 3.672(3) . ?
Ho3 Ho4 3.434(2) . ?
Ho5 Ho8 3.552(7) . ?
Ho6 Lu3 3.265(7) . ?
Ho6 Ho7 3.419(6) . ?
Ho7 Lu3 3.846(8) . ?
C1A C45A 1.333(17) . ?
C1A C2A 1.420(14) . ?
C1A C5A 1.533(18) . ?
C2A C3A 1.432(15) . ?
C2A C42A 1.442(12) . ?
C3A C68A 1.392(15) . ?
C3A C4A 1.461(14) . ?
C4A C9A 1.424(16) . ?
C4A C5A 1.424(17) . ?
C5A C6A 1.349(15) . ?
C6A C7A 1.438(16) . ?
C6A C67A 1.490(17) . ?
C7A C8A 1.452(15) . ?
C7A C66A 1.487(15) . ?
C8A C9A 1.449(14) . ?
C8A C13A 1.457(15) . ?
C9A C10A 1.416(15) . ?
C10A C73A 1.407(13) . ?
C10A C11A 1.465(16) . ?
C11A C74A 1.415(15) . ?
C11A C12A 1.427(15) . ?
C12A C17A 1.405(15) . ?
C12A C13A 1.407(14) . ?
C13A C14A 1.449(14) . ?
C14A C15A 1.453(13) . ?
C14A C66A 1.464(15) . ?
C15A C59A 1.388(11) . ?
C15A C16A 1.403(11) . ?
C16A C20A 1.448(13) . ?
C16A C17A 1.468(13) . ?
C17A C18A 1.412(13) . ?
C18A C75A 1.393(14) . ?
C18A C19A 1.551(17) . ?
C19A C24A 1.393(15) . ?
C19A C20A 1.461(13) . ?
C20A C21A 1.437(14) . ?
C21A C58A 1.432(13) . ?
C21A C22A 1.434(13) . ?
C22A C55A 1.463(16) . ?
C22A C23A 1.485(15) . ?
C23A C24A 1.430(17) . ?
C23A C28A 1.551(18) . ?
C24A C25A 1.432(16) . ?
C25A C26A 1.433(15) . ?
C25A C76A 1.446(16) . ?
C26A C78A 1.421(15) . ?
C26A C27A 1.461(16) . ?
C27A C28A 1.389(15) . ?
C27A C32A 1.398(14) . ?
C28A C29A 1.443(17) . ?
C29A C30A 1.451(16) . ?
C29A C55A 1.452(14) . ?
C30A C54A 1.393(17) . ?
C30A C31A 1.428(14) . ?
C31A C32A 1.398(14) . ?
C31A C35A 1.456(15) . ?
C32A C33A 1.491(13) . ?
C33A C79A 1.357(13) . ?
C33A C34A 1.498(13) . ?
C34A C39A 1.434(13) . ?
C34A C35A 1.455(13) . ?
C35A C36A 1.386(14) . ?
C36A C50A 1.423(15) . ?
C36A C37A 1.442(16) . ?
C37A C49A 1.436(14) . ?
C37A C38A 1.513(14) . ?
C38A C43A 1.434(14) . ?
C38A C39A 1.455(12) . ?
C39A C40A 1.422(11) . ?
C40A C80A 1.456(12) . ?
C40A C41A 1.464(12) . ?
C41A C69A 1.426(13) . ?
C41A C42A 1.427(13) . ?
C42A C43A 1.463(13) . ?
C43A C44A 1.478(14) . ?
C44A C45A 1.402(16) . ?
C44A C49A 1.524(18) . ?
C45A C46A 1.460(17) . ?
C46A C67A 1.423(17) . ?
C46A C47A 1.445(18) . ?
C47A C63A 1.410(16) . ?
C47A C48A 1.413(16) . ?
C48A C49A 1.398(16) . ?
C48A C51A 1.414(18) . ?
C50A C51A 1.424(16) . ?
C50A C54A 1.451(17) . ?
C51A C52A 1.424(17) . ?
C52A C62A 1.393(17) . ?
C52A C53A 1.467(18) . ?
C53A C56A 1.398(16) . ?
C53A C54A 1.418(15) . ?
C55A C56A 1.423(16) . ?
C56A C57A 1.462(14) . ?
C57A C58A 1.424(14) . ?
C57A C61A 1.444(16) . ?
C58A C59A 1.456(12) . ?
C59A C60A 1.445(13) . ?
C60A C65A 1.435(15) . ?
C60A C61A 1.447(14) . ?
C61A C62A 1.387(16) . ?
C62A C63A 1.414(18) . ?
C63A C64A 1.462(17) . ?
C64A C67A 1.391(16) . ?
C64A C65A 1.432(15) . ?
C65A C66A 1.401(15) . ?
C68A C73A 1.406(15) . ?
C68A C69A 1.459(13) . ?
C69A C70A 1.431(14) . ?
C70A C71A 1.410(14) . ?
C70A C80A 1.457(13) . ?
C71A C72A 1.356(14) . ?
C71A C77A 1.382(16) . ?
C72A C74A 1.427(16) . ?
C72A C73A 1.465(16) . ?
C74A C75A 1.377(17) . ?
C75A C76A 1.436(15) . ?
C76A C77A 1.406(15) . ?
C77A C78A 1.438(15) . ?
C78A C79A 1.402(14) . ?
C79A C80A 1.421(13) . ?
Ni1P N1P 1.963(4) . ?
Ni1P N2P 1.964(4) . ?
Ni1P N3P 1.968(4) . ?
Ni1P N4P 1.970(4) . ?
N1P C2P 1.378(6) . ?
N1P C20P 1.379(6) . ?
N2P C9P 1.365(6) . ?
N2P C6P 1.382(6) . ?
N3P C14P 1.377(6) . ?
N3P C11P 1.382(6) . ?
N4P C19P 1.369(6) . ?
N4P C16P 1.371(6) . ?
C1P C19P 1.373(7) . ?
C1P C2P 1.376(7) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.444(7) . ?
C3P C4P 1.368(7) . ?
C3P C21P 1.496(8) . ?
C4P C20P 1.444(7) . ?
C4P C23P 1.501(7) . ?
C5P C6P 1.372(7) . ?
C5P C20P 1.374(7) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.437(6) . ?
C7P C8P 1.359(7) . ?
C7P C25P 1.499(6) . ?
C8P C9P 1.445(6) . ?
C8P C27P 1.489(7) . ?
C9P C10P 1.385(7) . ?
C10P C11P 1.362(6) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.446(6) . ?
C12P C13P 1.364(7) . ?
C12P C29P 1.497(7) . ?
C13P C14P 1.445(7) . ?
C13P C31P 1.490(6) . ?
C14P C15P 1.378(7) . ?
C15P C16P 1.376(7) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.448(6) . ?
C17P C18P 1.344(8) . ?
C17P C33P 1.509(7) . ?
C18P C19P 1.444(6) . ?
C18P C35P 1.502(7) . ?
C21P C22P 1.532(13) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.527(10) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.531(10) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.518(8) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.529(9) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.513(9) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.528(9) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.497(11) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C6S 1.345(11) . ?
C1S C2S 1.389(13) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.348(11) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.396(14) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.386(15) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.391(12) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 C23A 169.1(3) . . ?
N1 Lu1 C22A 150.0(3) . . ?
C23A Lu1 C22A 37.2(4) . . ?
N1 Lu1 C24A 143.4(4) . . ?
C23A Lu1 C24A 35.4(4) . . ?
C22A Lu1 C24A 65.4(5) . . ?
N1 Lu1 C28A 133.2(4) . . ?
C23A Lu1 C28A 37.1(4) . . ?
C22A Lu1 C28A 58.1(4) . . ?
C24A Lu1 C28A 62.0(5) . . ?
N1 Lu1 C21A 128.4(3) . . ?
C23A Lu1 C21A 62.2(3) . . ?
C22A Lu1 C21A 33.4(3) . . ?
C24A Lu1 C21A 74.1(4) . . ?
C28A Lu1 C21A 91.1(4) . . ?
N1 Lu1 C19A 127.5(4) . . ?
C23A Lu1 C19A 58.0(4) . . ?
C22A Lu1 C19A 70.3(5) . . ?
C24A Lu1 C19A 32.1(3) . . ?
C28A Lu1 C19A 92.0(4) . . ?
C21A Lu1 C19A 59.4(4) . . ?
N1 Lu1 C55A 123.0(3) . . ?
C23A Lu1 C55A 58.5(4) . . ?
C22A Lu1 C55A 33.4(4) . . ?
C24A Lu1 C55A 93.2(5) . . ?
C28A Lu1 C55A 54.6(4) . . ?
C21A Lu1 C55A 56.2(3) . . ?
C19A Lu1 C55A 103.6(4) . . ?
N1 Lu1 C20A 122.6(2) . . ?
C23A Lu1 C20A 67.5(3) . . ?
C22A Lu1 C20A 57.0(3) . . ?
C24A Lu1 C20A 58.7(3) . . ?
C28A Lu1 C20A 104.2(4) . . ?
C21A Lu1 C20A 31.8(3) . . ?
C19A Lu1 C20A 32.2(3) . . ?
C55A Lu1 C20A 86.5(3) . . ?
N1 Lu1 C29A 118.2(3) . . ?
C23A Lu1 C29A 56.6(4) . . ?
C22A Lu1 C29A 53.9(4) . . ?
C24A Lu1 C29A 89.5(5) . . ?
C28A Lu1 C29A 31.3(4) . . ?
C21A Lu1 C29A 84.5(3) . . ?
C19A Lu1 C29A 114.2(4) . . ?
C55A Lu1 C29A 31.1(3) . . ?
C20A Lu1 C29A 110.8(3) . . ?
N1 Lu1 C25A 117.1(3) . . ?
C23A Lu1 C25A 57.1(4) . . ?
C22A Lu1 C25A 92.9(4) . . ?
C24A Lu1 C25A 30.6(4) . . ?
C28A Lu1 C25A 64.6(4) . . ?
C21A Lu1 C25A 104.4(3) . . ?
C19A Lu1 C25A 52.3(3) . . ?
C55A Lu1 C25A 113.4(4) . . ?
C20A Lu1 C25A 84.1(3) . . ?
C29A Lu1 C25A 95.9(4) . . ?
N1 Lu1 C27A 111.4(2) . . ?
C23A Lu1 C27A 57.7(3) . . ?
C22A Lu1 C27A 86.0(3) . . ?
C24A Lu1 C27A 66.4(4) . . ?
C28A Lu1 C27A 28.3(3) . . ?
C21A Lu1 C27A 118.0(3) . . ?
C19A Lu1 C27A 98.2(3) . . ?
C55A Lu1 C27A 80.1(3) . . ?
C20A Lu1 C27A 122.3(3) . . ?
C29A Lu1 C27A 50.9(4) . . ?
C25A Lu1 C27A 52.5(4) . . ?
N1 Ho1 C8A 164.8(3) . . ?
N1 Ho1 C7A 151.5(3) . . ?
C8A Ho1 C7A 37.4(4) . . ?
N1 Ho1 C9A 142.8(3) . . ?
C8A Ho1 C9A 37.1(3) . . ?
C7A Ho1 C9A 65.0(4) . . ?
N1 Ho1 C6A 130.1(3) . . ?
C8A Ho1 C6A 64.4(4) . . ?
C7A Ho1 C6A 34.6(4) . . ?
C9A Ho1 C6A 73.4(4) . . ?
N1 Ho1 C13A 130.4(3) . . ?
C8A Ho1 C13A 35.4(4) . . ?
C7A Ho1 C13A 58.9(4) . . ?
C9A Ho1 C13A 62.6(4) . . ?
C6A Ho1 C13A 92.9(4) . . ?
N1 Ho1 C4A 127.1(3) . . ?
C8A Ho1 C4A 62.1(3) . . ?
C7A Ho1 C4A 70.7(3) . . ?
C9A Ho1 C4A 33.7(4) . . ?
C6A Ho1 C4A 57.8(4) . . ?
C13A Ho1 C4A 94.4(4) . . ?
N1 Ho1 C5A 122.5(3) . . ?
C8A Ho1 C5A 72.1(4) . . ?
C7A Ho1 C5A 58.3(4) . . ?
C9A Ho1 C5A 60.3(4) . . ?
C6A Ho1 C5A 30.7(3) . . ?
C13A Ho1 C5A 107.2(4) . . ?
C4A Ho1 C5A 32.2(4) . . ?
N1 Ho1 C66A 123.5(3) . . ?
C8A Ho1 C66A 56.7(4) . . ?
C7A Ho1 C66A 33.9(3) . . ?
C9A Ho1 C66A 92.8(3) . . ?
C6A Ho1 C66A 58.7(4) . . ?
C13A Ho1 C66A 53.7(3) . . ?
C4A Ho1 C66A 104.6(3) . . ?
C5A Ho1 C66A 88.3(4) . . ?
N1 Ho1 C10A 115.7(3) . . ?
C8A Ho1 C10A 57.6(3) . . ?
C7A Ho1 C10A 92.7(4) . . ?
C9A Ho1 C10A 30.7(3) . . ?
C6A Ho1 C10A 103.9(4) . . ?
C13A Ho1 C10A 64.7(3) . . ?
C4A Ho1 C10A 53.6(4) . . ?
C5A Ho1 C10A 85.4(4) . . ?
C66A Ho1 C10A 112.6(3) . . ?
N1 Ho1 C14A 115.7(2) . . ?
C8A Ho1 C14A 55.4(3) . . ?
C7A Ho1 C14A 55.7(3) . . ?
C9A Ho1 C14A 90.5(3) . . ?
C6A Ho1 C14A 87.5(3) . . ?
C13A Ho1 C14A 31.4(3) . . ?
C4A Ho1 C14A 117.0(3) . . ?
C5A Ho1 C14A 114.0(3) . . ?
C66A Ho1 C14A 31.2(3) . . ?
C10A Ho1 C14A 96.0(3) . . ?
N1 Ho1 C12A 108.3(2) . . ?
C8A Ho1 C12A 56.5(4) . . ?
C7A Ho1 C12A 87.0(3) . . ?
C9A Ho1 C12A 66.9(4) . . ?
C6A Ho1 C12A 119.9(4) . . ?
C13A Ho1 C12A 28.7(3) . . ?
C4A Ho1 C12A 100.1(4) . . ?
C5A Ho1 C12A 125.0(4) . . ?
C66A Ho1 C12A 79.8(3) . . ?
C10A Ho1 C12A 52.4(3) . . ?
C14A Ho1 C12A 51.0(3) . . ?
N1 Ho2 C38A 169.1(3) . . ?
N1 Ho2 C37A 147.4(3) . . ?
C38A Ho2 C37A 38.9(4) . . ?
N1 Ho2 C39A 144.8(2) . . ?
C38A Ho2 C39A 36.5(3) . . ?
C37A Ho2 C39A 65.5(3) . . ?
N1 Ho2 C43A 135.0(2) . . ?
C38A Ho2 C43A 34.6(3) . . ?
C37A Ho2 C43A 59.1(4) . . ?
C39A Ho2 C43A 61.9(3) . . ?
N1 Ho2 C36A 125.3(3) . . ?
C38A Ho2 C36A 64.8(4) . . ?
C37A Ho2 C36A 33.9(4) . . ?
C39A Ho2 C36A 73.3(3) . . ?
C43A Ho2 C36A 92.3(4) . . ?
N1 Ho2 C34A 126.3(2) . . ?
C38A Ho2 C34A 61.2(3) . . ?
C37A Ho2 C34A 70.2(3) . . ?
C39A Ho2 C34A 33.3(3) . . ?
C43A Ho2 C34A 93.1(3) . . ?
C36A Ho2 C34A 57.4(3) . . ?
N1 Ho2 C49A 121.7(3) . . ?
C38A Ho2 C49A 58.7(3) . . ?
C37A Ho2 C49A 32.9(3) . . ?
C39A Ho2 C49A 93.5(3) . . ?
C43A Ho2 C49A 56.5(4) . . ?
C36A Ho2 C49A 56.3(4) . . ?
C34A Ho2 C49A 103.0(3) . . ?
N1 Ho2 C35A 119.3(3) . . ?
C38A Ho2 C35A 71.4(4) . . ?
C37A Ho2 C35A 57.3(4) . . ?
C39A Ho2 C35A 59.7(3) . . ?
C43A Ho2 C35A 105.6(3) . . ?
C36A Ho2 C35A 30.4(3) . . ?
C34A Ho2 C35A 31.9(3) . . ?
C49A Ho2 C35A 85.7(3) . . ?
N1 Ho2 C44A 117.7(2) . . ?
C38A Ho2 C44A 55.7(3) . . ?
C37A Ho2 C44A 55.1(4) . . ?
C39A Ho2 C44A 90.6(3) . . ?
C43A Ho2 C44A 32.5(3) . . ?
C36A Ho2 C44A 86.4(4) . . ?
C34A Ho2 C44A 116.0(3) . . ?
C49A Ho2 C44A 33.0(4) . . ?
C35A Ho2 C44A 112.4(4) . . ?
N1 Ho2 C40A 118.7(2) . . ?
C38A Ho2 C40A 57.5(3) . . ?
C37A Ho2 C40A 93.8(3) . . ?
C39A Ho2 C40A 30.7(2) . . ?
C43A Ho2 C40A 65.3(3) . . ?
C36A Ho2 C40A 103.6(3) . . ?
C34A Ho2 C40A 52.9(3) . . ?
C49A Ho2 C40A 115.2(3) . . ?
C35A Ho2 C40A 84.4(3) . . ?
C44A Ho2 C40A 97.8(3) . . ?
N1 Ho2 C42A 112.8(2) . . ?
C38A Ho2 C42A 56.5(4) . . ?
C37A Ho2 C42A 88.7(4) . . ?
C39A Ho2 C42A 66.1(3) . . ?
C43A Ho2 C42A 30.2(3) . . ?
C36A Ho2 C42A 120.5(4) . . ?
C34A Ho2 C42A 98.9(3) . . ?
C49A Ho2 C42A 84.3(4) . . ?
C35A Ho2 C42A 123.9(3) . . ?
C44A Ho2 C42A 53.7(4) . . ?
C40A Ho2 C42A 52.0(3) . . ?
Lu1 N1 Ho2 121.4(2) . . ?
Lu1 N1 Ho1 120.7(2) . . ?
Ho2 N1 Ho1 117.7(2) . . ?
Ho4 Lu2 Ho3 58.86(6) . . ?
Ho4 Ho3 Lu2 54.90(7) . . ?
Lu2 Ho4 Ho3 66.24(7) . . ?
Lu3 Ho6 Ho7 70.20(16) . . ?
Ho6 Ho7 Lu3 53.02(15) . . ?
Ho6 Lu3 Ho7 56.77(15) . . ?
C45A C1A C2A 124.8(9) . . ?
C45A C1A C5A 121.8(10) . . ?
C2A C1A C5A 104.0(10) . . ?
C1A C2A C3A 112.2(9) . . ?
C1A C2A C42A 121.4(10) . . ?
C3A C2A C42A 120.6(10) . . ?
C68A C3A C2A 122.8(8) . . ?
C68A C3A C4A 121.0(10) . . ?
C2A C3A C4A 107.1(9) . . ?
C9A C4A C5A 121.2(11) . . ?
C9A C4A C3A 120.9(11) . . ?
C5A C4A C3A 108.3(10) . . ?
C9A C4A Ho1 65.3(5) . . ?
C5A C4A Ho1 76.0(6) . . ?
C3A C4A Ho1 101.1(5) . . ?
C6A C5A C4A 122.4(14) . . ?
C6A C5A C1A 121.4(12) . . ?
C4A C5A C1A 108.4(9) . . ?
C6A C5A Ho1 70.5(7) . . ?
C4A C5A Ho1 71.7(6) . . ?
C1A C5A Ho1 103.1(5) . . ?
C5A C6A C7A 119.0(13) . . ?
C5A C6A C67A 116.1(12) . . ?
C7A C6A C67A 116.6(10) . . ?
C5A C6A Ho1 78.8(6) . . ?
C7A C6A Ho1 65.9(5) . . ?
C67A C6A Ho1 97.6(5) . . ?
C6A C7A C8A 120.7(9) . . ?
C6A C7A C66A 119.5(10) . . ?
C8A C7A C66A 105.7(9) . . ?
C6A C7A Ho1 79.5(5) . . ?
C8A C7A Ho1 67.1(4) . . ?
C66A C7A Ho1 85.8(5) . . ?
C9A C8A C7A 118.8(9) . . ?
C9A C8A C13A 120.1(10) . . ?
C7A C8A C13A 109.3(8) . . ?
C9A C8A Ho1 76.4(4) . . ?
C7A C8A Ho1 75.5(5) . . ?
C13A C8A Ho1 83.7(4) . . ?
C10A C9A C4A 115.4(9) . . ?
C10A C9A C8A 117.3(11) . . ?
C4A C9A C8A 117.7(10) . . ?
C10A C9A Ho1 91.9(5) . . ?
C4A C9A Ho1 81.0(5) . . ?
C8A C9A Ho1 66.5(4) . . ?
C73A C10A C9A 123.7(11) . . ?
C73A C10A C11A 106.6(11) . . ?
C9A C10A C11A 121.5(9) . . ?
C73A C10A Ho1 101.8(5) . . ?
C9A C10A Ho1 57.3(4) . . ?
C11A C10A Ho1 87.0(4) . . ?
C74A C11A C12A 123.0(11) . . ?
C74A C11A C10A 106.5(10) . . ?
C12A C11A C10A 121.0(9) . . ?
C17A C12A C13A 119.8(10) . . ?
C17A C12A C11A 116.4(9) . . ?
C13A C12A C11A 117.3(11) . . ?
C17A C12A Ho1 105.7(4) . . ?
C13A C12A Ho1 58.7(4) . . ?
C11A C12A Ho1 81.7(5) . . ?
C12A C13A C14A 118.6(10) . . ?
C12A C13A C8A 122.5(10) . . ?
C14A C13A C8A 109.1(9) . . ?
C12A C13A Ho1 92.6(5) . . ?
C14A C13A Ho1 84.6(4) . . ?
C8A C13A Ho1 61.0(4) . . ?
C13A C14A C15A 122.4(8) . . ?
C13A C14A C66A 106.5(9) . . ?
C15A C14A C66A 122.6(9) . . ?
C13A C14A Ho1 64.0(4) . . ?
C15A C14A Ho1 104.5(4) . . ?
C66A C14A Ho1 70.1(4) . . ?
C59A C15A C16A 118.4(9) . . ?
C59A C15A C14A 117.1(8) . . ?
C16A C15A C14A 117.5(8) . . ?
C15A C16A C20A 123.0(8) . . ?
C15A C16A C17A 119.7(9) . . ?
C20A C16A C17A 108.5(7) . . ?
C12A C17A C18A 118.5(9) . . ?
C12A C17A C16A 121.7(8) . . ?
C18A C17A C16A 110.8(9) . . ?
C75A C18A C17A 125.1(12) . . ?
C75A C18A C19A 120.2(10) . . ?
C17A C18A C19A 105.4(8) . . ?
C24A C19A C20A 122.2(12) . . ?
C24A C19A C18A 121.8(11) . . ?
C20A C19A C18A 107.5(8) . . ?
C24A C19A Lu1 67.0(5) . . ?
C20A C19A Lu1 76.9(5) . . ?
C18A C19A Lu1 100.0(5) . . ?
C21A C20A C16A 119.1(7) . . ?
C21A C20A C19A 124.0(9) . . ?
C16A C20A C19A 107.8(9) . . ?
C21A C20A Lu1 70.6(5) . . ?
C16A C20A Lu1 102.6(5) . . ?
C19A C20A Lu1 70.8(4) . . ?
C58A C21A C22A 119.6(10) . . ?
C58A C21A C20A 117.2(8) . . ?
C22A C21A C20A 114.8(9) . . ?
C58A C21A Lu1 98.0(6) . . ?
C22A C21A Lu1 65.5(5) . . ?
C20A C21A Lu1 77.7(5) . . ?
C21A C22A C55A 116.1(10) . . ?
C21A C22A C23A 119.4(10) . . ?
C55A C22A C23A 110.8(9) . . ?
C21A C22A Lu1 81.1(5) . . ?
C55A C22A Lu1 83.6(6) . . ?
C23A C22A Lu1 68.0(5) . . ?
C24A C23A C22A 124.8(9) . . ?
C24A C23A C28A 117.5(9) . . ?
C22A C23A C28A 103.7(9) . . ?
C24A C23A Lu1 77.4(6) . . ?
C22A C23A Lu1 74.8(5) . . ?
C28A C23A Lu1 80.5(6) . . ?
C19A C24A C23A 114.5(10) . . ?
C19A C24A C25A 115.6(13) . . ?
C23A C24A C25A 120.0(11) . . ?
C19A C24A Lu1 80.8(5) . . ?
C23A C24A Lu1 67.2(5) . . ?
C25A C24A Lu1 90.4(6) . . ?
C24A C25A C26A 120.4(12) . . ?
C24A C25A C76A 123.8(11) . . ?
C26A C25A C76A 107.5(10) . . ?
C24A C25A Lu1 59.0(5) . . ?
C26A C25A Lu1 85.7(5) . . ?
C76A C25A Lu1 100.2(5) . . ?
C78A C26A C25A 108.0(10) . . ?
C78A C26A C27A 118.9(10) . . ?
C25A C26A C27A 122.8(10) . . ?
C28A C27A C32A 117.7(12) . . ?
C28A C27A C26A 116.7(11) . . ?
C32A C27A C26A 117.9(9) . . ?
C28A C27A Lu1 60.1(5) . . ?
C32A C27A Lu1 102.0(5) . . ?
C26A C27A Lu1 81.1(5) . . ?
C27A C28A C29A 119.5(13) . . ?
C27A C28A C23A 122.2(11) . . ?
C29A C28A C23A 107.9(9) . . ?
C27A C28A Lu1 91.6(6) . . ?
C29A C28A Lu1 82.6(5) . . ?
C23A C28A Lu1 62.4(5) . . ?
C28A C29A C30A 122.1(10) . . ?
C28A C29A C55A 110.4(10) . . ?
C30A C29A C55A 118.4(11) . . ?
C28A C29A Lu1 66.0(5) . . ?
C30A C29A Lu1 102.7(5) . . ?
C55A C29A Lu1 70.3(4) . . ?
C54A C30A C31A 117.6(12) . . ?
C54A C30A C29A 119.3(10) . . ?
C31A C30A C29A 116.3(11) . . ?
C32A C31A C30A 119.0(10) . . ?
C32A C31A C35A 111.0(8) . . ?
C30A C31A C35A 121.1(10) . . ?
C31A C32A C27A 125.2(9) . . ?
C31A C32A C33A 106.6(8) . . ?
C27A C32A C33A 119.9(9) . . ?
C79A C33A C32A 121.5(9) . . ?
C79A C33A C34A 121.5(9) . . ?
C32A C33A C34A 108.5(8) . . ?
C39A C34A C35A 123.6(9) . . ?
C39A C34A C33A 122.9(8) . . ?
C35A C34A C33A 105.1(8) . . ?
C39A C34A Ho2 65.9(4) . . ?
C35A C34A Ho2 78.9(4) . . ?
C33A C34A Ho2 100.3(4) . . ?
C36A C35A C34A 120.7(10) . . ?
C36A C35A C31A 120.9(9) . . ?
C34A C35A C31A 108.8(8) . . ?
C36A C35A Ho2 69.2(5) . . ?
C34A C35A Ho2 69.2(4) . . ?
C31A C35A Ho2 104.0(4) . . ?
C35A C36A C50A 118.1(11) . . ?
C35A C36A C37A 118.2(10) . . ?
C50A C36A C37A 116.2(10) . . ?
C35A C36A Ho2 80.4(4) . . ?
C50A C36A Ho2 100.3(5) . . ?
C37A C36A Ho2 63.1(4) . . ?
C49A C37A C36A 117.1(10) . . ?
C49A C37A C38A 110.0(10) . . ?
C36A C37A C38A 122.4(9) . . ?
C49A C37A Ho2 86.5(4) . . ?
C36A C37A Ho2 83.0(5) . . ?
C38A C37A Ho2 68.3(4) . . ?
C43A C38A C39A 121.3(8) . . ?
C43A C38A C37A 107.7(8) . . ?
C39A C38A C37A 117.5(9) . . ?
C43A C38A Ho2 83.0(4) . . ?
C39A C38A Ho2 77.0(4) . . ?
C37A C38A Ho2 72.8(4) . . ?
C40A C39A C34A 113.9(8) . . ?
C40A C39A C38A 117.8(8) . . ?
C34A C39A C38A 117.4(8) . . ?
C40A C39A Ho2 90.4(4) . . ?
C34A C39A Ho2 80.8(4) . . ?
C38A C39A Ho2 66.4(4) . . ?
C39A C40A C80A 121.9(9) . . ?
C39A C40A C41A 122.0(8) . . ?
C80A C40A C41A 106.7(7) . . ?
C39A C40A Ho2 58.9(4) . . ?
C80A C40A Ho2 99.1(4) . . ?
C41A C40A Ho2 85.8(4) . . ?
C69A C41A C42A 122.7(8) . . ?
C69A C41A C40A 108.4(8) . . ?
C42A C41A C40A 119.4(7) . . ?
C41A C42A C2A 116.5(9) . . ?
C41A C42A C43A 119.5(8) . . ?
C2A C42A C43A 114.3(8) . . ?
C41A C42A Ho2 81.6(5) . . ?
C2A C42A Ho2 99.1(5) . . ?
C43A C42A Ho2 59.6(4) . . ?
C38A C43A C42A 119.9(8) . . ?
C38A C43A C44A 108.1(9) . . ?
C42A C43A C44A 120.2(8) . . ?
C38A C43A Ho2 62.4(4) . . ?
C42A C43A Ho2 90.2(5) . . ?
C44A C43A Ho2 81.7(5) . . ?
C45A C44A C43A 120.9(13) . . ?
C45A C44A C49A 122.3(11) . . ?
C43A C44A C49A 108.8(9) . . ?
C45A C44A Ho2 104.0(6) . . ?
C43A C44A Ho2 65.8(4) . . ?
C49A C44A Ho2 70.5(5) . . ?
C1A C45A C44A 117.8(11) . . ?
C1A C45A C46A 118.8(12) . . ?
C44A C45A C46A 115.9(14) . . ?
C67A C46A C47A 109.4(11) . . ?
C67A C46A C45A 119.6(14) . . ?
C47A C46A C45A 122.3(12) . . ?
C63A C47A C48A 124.4(14) . . ?
C63A C47A C46A 106.1(11) . . ?
C48A C47A C46A 120.1(12) . . ?
C49A C48A C47A 120.8(15) . . ?
C49A C48A C51A 114.6(13) . . ?
C47A C48A C51A 118.1(12) . . ?
C48A C49A C37A 126.9(13) . . ?
C48A C49A C44A 118.2(11) . . ?
C37A C49A C44A 105.4(9) . . ?
C48A C49A Ho2 100.5(5) . . ?
C37A C49A Ho2 60.6(4) . . ?
C44A C49A Ho2 76.5(4) . . ?
C36A C50A C51A 123.7(12) . . ?
C36A C50A C54A 121.2(10) . . ?
C51A C50A C54A 105.9(10) . . ?
C48A C51A C52A 117.2(12) . . ?
C48A C51A C50A 120.9(12) . . ?
C52A C51A C50A 112.7(12) . . ?
C62A C52A C51A 124.0(14) . . ?
C62A C52A C53A 122.5(12) . . ?
C51A C52A C53A 103.3(11) . . ?
C56A C53A C54A 120.6(13) . . ?
C56A C53A C52A 120.1(11) . . ?
C54A C53A C52A 110.6(12) . . ?
C30A C54A C53A 121.5(12) . . ?
C30A C54A C50A 121.0(9) . . ?
C53A C54A C50A 107.5(12) . . ?
C56A C55A C29A 120.2(11) . . ?
C56A C55A C22A 125.0(9) . . ?
C29A C55A C22A 107.2(9) . . ?
C56A C55A Lu1 99.2(5) . . ?
C29A C55A Lu1 78.6(5) . . ?
C22A C55A Lu1 63.0(5) . . ?
C53A C56A C55A 119.7(10) . . ?
C53A C56A C57A 115.8(11) . . ?
C55A C56A C57A 116.9(10) . . ?
C58A C57A C61A 108.8(9) . . ?
C58A C57A C56A 118.7(9) . . ?
C61A C57A C56A 123.1(10) . . ?
C57A C58A C21A 123.4(8) . . ?
C57A C58A C59A 106.8(8) . . ?
C21A C58A C59A 121.6(8) . . ?
C15A C59A C60A 120.7(9) . . ?
C15A C59A C58A 120.6(8) . . ?
C60A C59A C58A 109.4(7) . . ?
C65A C60A C59A 122.1(9) . . ?
C65A C60A C61A 122.2(9) . . ?
C59A C60A C61A 106.2(8) . . ?
C62A C61A C57A 119.2(12) . . ?
C62A C61A C60A 122.8(12) . . ?
C57A C61A C60A 108.7(9) . . ?
C61A C62A C52A 119.1(15) . . ?
C61A C62A C63A 115.3(12) . . ?
C52A C62A C63A 119.0(13) . . ?
C47A C63A C62A 116.9(12) . . ?
C47A C63A C64A 108.5(11) . . ?
C62A C63A C64A 124.0(10) . . ?
C67A C64A C65A 122.0(12) . . ?
C67A C64A C63A 108.0(10) . . ?
C65A C64A C63A 119.6(12) . . ?
C66A C65A C64A 118.5(12) . . ?
C66A C65A C60A 118.5(10) . . ?
C64A C65A C60A 115.7(11) . . ?
C65A C66A C14A 118.6(10) . . ?
C65A C66A C7A 121.4(11) . . ?
C14A C66A C7A 109.4(9) . . ?
C65A C66A Ho1 97.8(5) . . ?
C14A C66A Ho1 78.7(4) . . ?
C7A C66A Ho1 60.2(4) . . ?
C64A C67A C46A 108.0(12) . . ?
C64A C67A C6A 121.4(11) . . ?
C46A C67A C6A 122.3(11) . . ?
C3A C68A C73A 118.3(10) . . ?
C3A C68A C69A 117.3(9) . . ?
C73A C68A C69A 116.4(10) . . ?
C41A C69A C70A 109.0(8) . . ?
C41A C69A C68A 119.9(9) . . ?
C70A C69A C68A 121.5(9) . . ?
C71A C70A C69A 121.2(10) . . ?
C71A C70A C80A 122.1(10) . . ?
C69A C70A C80A 107.9(8) . . ?
C72A C71A C77A 120.6(11) . . ?
C72A C71A C70A 116.8(12) . . ?
C77A C71A C70A 115.8(11) . . ?
C71A C72A C74A 122.9(12) . . ?
C71A C72A C73A 124.9(10) . . ?
C74A C72A C73A 103.4(9) . . ?
C68A C73A C10A 120.6(11) . . ?
C68A C73A C72A 118.9(9) . . ?
C10A C73A C72A 111.2(11) . . ?
C75A C74A C11A 120.2(11) . . ?
C75A C74A C72A 118.1(11) . . ?
C11A C74A C72A 112.1(11) . . ?
C74A C75A C18A 116.5(11) . . ?
C74A C75A C76A 118.5(11) . . ?
C18A C75A C76A 117.4(12) . . ?
C77A C76A C75A 121.8(12) . . ?
C77A C76A C25A 108.2(10) . . ?
C75A C76A C25A 121.2(10) . . ?
C71A C77A C76A 118.0(11) . . ?
C71A C77A C78A 124.4(10) . . ?
C76A C77A C78A 108.3(11) . . ?
C79A C78A C26A 123.2(10) . . ?
C79A C78A C77A 119.3(10) . . ?
C26A C78A C77A 108.1(9) . . ?
C33A C79A C78A 118.4(10) . . ?
C33A C79A C80A 116.5(9) . . ?
C78A C79A C80A 118.5(9) . . ?
C79A C80A C40A 123.2(8) . . ?
C79A C80A C70A 119.5(8) . . ?
C40A C80A C70A 107.9(8) . . ?
N1P Ni1P N2P 89.95(16) . . ?
N1P Ni1P N3P 177.90(18) . . ?
N2P Ni1P N3P 89.95(16) . . ?
N1P Ni1P N4P 90.09(16) . . ?
N2P Ni1P N4P 177.95(18) . . ?
N3P Ni1P N4P 89.94(16) . . ?
C2P N1P C20P 104.3(4) . . ?
C2P N1P Ni1P 127.8(3) . . ?
C20P N1P Ni1P 127.9(3) . . ?
C9P N2P C6P 104.3(4) . . ?
C9P N2P Ni1P 127.8(3) . . ?
C6P N2P Ni1P 127.8(3) . . ?
C14P N3P C11P 104.1(4) . . ?
C14P N3P Ni1P 128.2(3) . . ?
C11P N3P Ni1P 127.7(3) . . ?
C19P N4P C16P 104.8(4) . . ?
C19P N4P Ni1P 127.9(3) . . ?
C16P N4P Ni1P 127.2(3) . . ?
C19P C1P C2P 125.5(4) . . ?
C19P C1P H1P 117.3 . . ?
C2P C1P H1P 117.3 . . ?
C1P C2P N1P 124.3(4) . . ?
C1P C2P C3P 124.0(5) . . ?
N1P C2P C3P 111.6(4) . . ?
C4P C3P C2P 106.3(4) . . ?
C4P C3P C21P 128.3(5) . . ?
C2P C3P C21P 125.4(5) . . ?
C3P C4P C20P 106.2(4) . . ?
C3P C4P C23P 128.8(5) . . ?
C20P C4P C23P 124.9(5) . . ?
C6P C5P C20P 124.7(4) . . ?
C6P C5P H5P 117.7 . . ?
C20P C5P H5P 117.7 . . ?
C5P C6P N2P 124.7(4) . . ?
C5P C6P C7P 124.2(4) . . ?
N2P C6P C7P 111.0(4) . . ?
C8P C7P C6P 107.0(4) . . ?
C8P C7P C25P 128.5(4) . . ?
C6P C7P C25P 124.4(5) . . ?
C7P C8P C9P 105.7(4) . . ?
C7P C8P C27P 129.3(4) . . ?
C9P C8P C27P 124.9(4) . . ?
N2P C9P C10P 125.1(4) . . ?
N2P C9P C8P 112.0(4) . . ?
C10P C9P C8P 122.9(4) . . ?
C11P C10P C9P 124.5(4) . . ?
C11P C10P H10P 117.7 . . ?
C9P C10P H10P 117.7 . . ?
C10P C11P N3P 124.8(4) . . ?
C10P C11P C12P 123.9(4) . . ?
N3P C11P C12P 111.3(4) . . ?
C13P C12P C11P 106.8(4) . . ?
C13P C12P C29P 128.3(4) . . ?
C11P C12P C29P 124.9(4) . . ?
C12P C13P C14P 105.9(4) . . ?
C12P C13P C31P 128.8(5) . . ?
C14P C13P C31P 125.1(4) . . ?
N3P C14P C15P 124.6(4) . . ?
N3P C14P C13P 112.0(4) . . ?
C15P C14P C13P 123.4(4) . . ?
C16P C15P C14P 124.1(4) . . ?
C16P C15P H15P 117.9 . . ?
C14P C15P H15P 117.9 . . ?
N4P C16P C15P 125.9(4) . . ?
N4P C16P C17P 110.7(4) . . ?
C15P C16P C17P 123.4(4) . . ?
C18P C17P C16P 106.8(4) . . ?
C18P C17P C33P 128.4(4) . . ?
C16P C17P C33P 124.8(5) . . ?
C17P C18P C19P 106.5(4) . . ?
C17P C18P C35P 128.3(5) . . ?
C19P C18P C35P 125.2(5) . . ?
N4P C19P C1P 124.4(4) . . ?
N4P C19P C18P 111.2(4) . . ?
C1P C19P C18P 124.4(5) . . ?
C5P C20P N1P 124.8(4) . . ?
C5P C20P C4P 123.6(4) . . ?
N1P C20P C4P 111.6(4) . . ?
C3P C21P C22P 111.7(6) . . ?
C3P C21P H21A 109.3 . . ?
C22P C21P H21A 109.3 . . ?
C3P C21P H21B 109.3 . . ?
C22P C21P H21B 109.3 . . ?
H21A C21P H21B 107.9 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C4P C23P C24P 112.3(5) . . ?
C4P C23P H23A 109.2 . . ?
C24P C23P H23A 109.2 . . ?
C4P C23P H23B 109.2 . . ?
C24P C23P H23B 109.2 . . ?
H23A C23P H23B 107.9 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 112.9(5) . . ?
C7P C25P H25A 109.0 . . ?
C26P C25P H25A 109.0 . . ?
C7P C25P H25B 109.0 . . ?
C26P C25P H25B 109.0 . . ?
H25A C25P H25B 107.8 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 113.3(5) . . ?
C8P C27P H27A 108.9 . . ?
C28P C27P H27A 108.9 . . ?
C8P C27P H27B 108.9 . . ?
C28P C27P H27B 108.9 . . ?
H27A C27P H27B 107.7 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 112.8(5) . . ?
C12P C29P H29A 109.0 . . ?
C30P C29P H29A 109.0 . . ?
C12P C29P H29B 109.0 . . ?
C30P C29P H29B 109.0 . . ?
H29A C29P H29B 107.8 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 112.9(5) . . ?
C13P C31P H31A 109.0 . . ?
C32P C31P H31A 109.0 . . ?
C13P C31P H31B 109.0 . . ?
C32P C31P H31B 109.0 . . ?
H31A C31P H31B 107.8 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 113.1(5) . . ?
C17P C33P H33A 109.0 . . ?
C34P C33P H33A 109.0 . . ?
C17P C33P H33B 109.0 . . ?
C34P C33P H33B 109.0 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C36P C35P C18P 113.0(5) . . ?
C36P C35P H35A 109.0 . . ?
C18P C35P H35A 109.0 . . ?
C36P C35P H35B 109.0 . . ?
C18P C35P H35B 109.0 . . ?
H35A C35P H35B 107.8 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C6S C1S C2S 119.7(7) . . ?
C6S C1S H1S 120.2 . . ?
C2S C1S H1S 120.2 . . ?
C3S C2S C1S 122.5(9) . . ?
C3S C2S H2S 118.7 . . ?
C1S C2S H2S 118.7 . . ?
C2S C3S C4S 118.2(9) . . ?
C2S C3S H3S 120.9 . . ?
C4S C3S H3S 120.9 . . ?
C5S C4S C3S 119.7(7) . . ?
C5S C4S H4S 120.2 . . ?
C3S C4S H4S 120.2 . . ?
C4S C5S C6S 120.4(8) . . ?
C4S C5S H5S 119.8 . . ?
C6S C5S H5S 119.8 . . ?
C1S C6S C5S 119.5(9) . . ?
C1S C6S H6S 120.2 . . ?
C5S C6S H6S 120.2 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C3A -146.3(10) . . . . ?
C5A C1A C2A C3A 0.4(10) . . . . ?
C45A C1A C2A C42A 6.9(14) . . . . ?
C5A C1A C2A C42A 153.6(9) . . . . ?
C1A C2A C3A C68A 146.1(8) . . . . ?
C42A C2A C3A C68A -7.4(13) . . . . ?
C1A C2A C3A C4A -0.9(10) . . . . ?
C42A C2A C3A C4A -154.4(8) . . . . ?
C68A C3A C4A C9A -0.1(12) . . . . ?
C2A C3A C4A C9A 147.6(9) . . . . ?
C68A C3A C4A C5A -146.7(8) . . . . ?
C2A C3A C4A C5A 1.0(10) . . . . ?
C68A C3A C4A Ho1 -67.8(8) . . . . ?
C2A C3A C4A Ho1 79.8(8) . . . . ?
C9A C4A C5A C6A 2.1(13) . . . . ?
C3A C4A C5A C6A 148.6(9) . . . . ?
Ho1 C4A C5A C6A 51.3(8) . . . . ?
C9A C4A C5A C1A -147.3(8) . . . . ?
C3A C4A C5A C1A -0.8(10) . . . . ?
Ho1 C4A C5A C1A -98.1(6) . . . . ?
C9A C4A C5A Ho1 -49.2(7) . . . . ?
C3A C4A C5A Ho1 97.3(6) . . . . ?
C45A C1A C5A C6A -1.5(14) . . . . ?
C2A C1A C5A C6A -149.4(10) . . . . ?
C45A C1A C5A C4A 148.2(9) . . . . ?
C2A C1A C5A C4A 0.3(10) . . . . ?
C45A C1A C5A Ho1 73.5(9) . . . . ?
C2A C1A C5A Ho1 -74.5(7) . . . . ?
C4A C5A C6A C7A 2.4(13) . . . . ?
C1A C5A C6A C7A 147.9(10) . . . . ?
Ho1 C5A C6A C7A 54.2(7) . . . . ?
C4A C5A C6A C67A -144.8(10) . . . . ?
C1A C5A C6A C67A 0.7(14) . . . . ?
Ho1 C5A C6A C67A -93.0(8) . . . . ?
C4A C5A C6A Ho1 -51.8(8) . . . . ?
C1A C5A C6A Ho1 93.7(9) . . . . ?
C5A C6A C7A C8A -5.4(13) . . . . ?
C67A C6A C7A C8A 141.7(8) . . . . ?
Ho1 C6A C7A C8A 55.2(7) . . . . ?
C5A C6A C7A C66A -139.6(9) . . . . ?
C67A C6A C7A C66A 7.4(11) . . . . ?
Ho1 C6A C7A C66A -79.1(7) . . . . ?
C5A C6A C7A Ho1 -60.6(8) . . . . ?
C67A C6A C7A Ho1 86.5(7) . . . . ?
C6A C7A C8A C9A 3.9(12) . . . . ?
C66A C7A C8A C9A 143.6(7) . . . . ?
Ho1 C7A C8A C9A 65.1(6) . . . . ?
C6A C7A C8A C13A -139.0(8) . . . . ?
C66A C7A C8A C13A 0.6(8) . . . . ?
Ho1 C7A C8A C13A -77.8(5) . . . . ?
C6A C7A C8A Ho1 -61.2(8) . . . . ?
C66A C7A C8A Ho1 78.5(5) . . . . ?
C5A C4A C9A C10A 141.8(8) . . . . ?
C3A C4A C9A C10A -0.5(12) . . . . ?
Ho1 C4A C9A C10A 87.8(7) . . . . ?
C5A C4A C9A C8A -3.4(12) . . . . ?
C3A C4A C9A C8A -145.7(8) . . . . ?
Ho1 C4A C9A C8A -57.4(6) . . . . ?
C5A C4A C9A Ho1 53.9(7) . . . . ?
C3A C4A C9A Ho1 -88.4(8) . . . . ?
C7A C8A C9A C10A -144.1(8) . . . . ?
C13A C8A C9A C10A -5.2(11) . . . . ?
Ho1 C8A C9A C10A -79.5(7) . . . . ?
C7A C8A C9A C4A 0.4(11) . . . . ?
C13A C8A C9A C4A 139.3(9) . . . . ?
Ho1 C8A C9A C4A 65.1(7) . . . . ?
C7A C8A C9A Ho1 -64.7(6) . . . . ?
C13A C8A C9A Ho1 74.2(7) . . . . ?
C4A C9A C10A C73A 1.3(12) . . . . ?
C8A C9A C10A C73A 146.6(8) . . . . ?
Ho1 C9A C10A C73A 82.2(8) . . . . ?
C4A C9A C10A C11A -143.2(8) . . . . ?
C8A C9A C10A C11A 2.2(11) . . . . ?
Ho1 C9A C10A C11A -62.2(7) . . . . ?
C4A C9A C10A Ho1 -80.9(7) . . . . ?
C8A C9A C10A Ho1 64.4(6) . . . . ?
C73A C10A C11A C74A 1.0(8) . . . . ?
C9A C10A C11A C74A 150.6(7) . . . . ?
Ho1 C10A C11A C74A 102.4(5) . . . . ?
C73A C10A C11A C12A -146.2(7) . . . . ?
C9A C10A C11A C12A 3.5(11) . . . . ?
Ho1 C10A C11A C12A -44.8(7) . . . . ?
C74A C11A C12A C17A 4.1(11) . . . . ?
C10A C11A C12A C17A 145.8(7) . . . . ?
C74A C11A C12A C13A -147.6(8) . . . . ?
C10A C11A C12A C13A -5.9(10) . . . . ?
C74A C11A C12A Ho1 -99.4(7) . . . . ?
C10A C11A C12A Ho1 42.3(6) . . . . ?
C17A C12A C13A C14A -5.7(11) . . . . ?
C11A C12A C13A C14A 145.0(8) . . . . ?
Ho1 C12A C13A C14A 85.3(6) . . . . ?
C17A C12A C13A C8A -147.8(8) . . . . ?
C11A C12A C13A C8A 2.8(11) . . . . ?
Ho1 C12A C13A C8A -56.9(6) . . . . ?
C17A C12A C13A Ho1 -91.0(7) . . . . ?
C11A C12A C13A Ho1 59.7(7) . . . . ?
C9A C8A C13A C12A 2.8(12) . . . . ?
C7A C8A C13A C12A 145.2(7) . . . . ?
Ho1 C8A C13A C12A 73.1(7) . . . . ?
C9A C8A C13A C14A -142.4(8) . . . . ?
C7A C8A C13A C14A 0.0(8) . . . . ?
Ho1 C8A C13A C14A -72.2(5) . . . . ?
C9A C8A C13A Ho1 -70.2(6) . . . . ?
C7A C8A C13A Ho1 72.2(5) . . . . ?
C12A C13A C14A C15A 1.2(11) . . . . ?
C8A C13A C14A C15A 148.0(7) . . . . ?
Ho1 C13A C14A C15A 91.2(7) . . . . ?
C12A C13A C14A C66A -147.4(7) . . . . ?
C8A C13A C14A C66A -0.6(8) . . . . ?
Ho1 C13A C14A C66A -57.4(5) . . . . ?
C12A C13A C14A Ho1 -90.0(6) . . . . ?
C8A C13A C14A Ho1 56.7(5) . . . . ?
C13A C14A C15A C59A -146.5(7) . . . . ?
C66A C14A C15A C59A -2.8(10) . . . . ?
Ho1 C14A C15A C59A -78.3(6) . . . . ?
C13A C14A C15A C16A 3.7(10) . . . . ?
C66A C14A C15A C16A 147.3(7) . . . . ?
Ho1 C14A C15A C16A 71.9(7) . . . . ?
C59A C15A C16A C20A 2.1(11) . . . . ?
C14A C15A C16A C20A -147.7(7) . . . . ?
C59A C15A C16A C17A 145.7(7) . . . . ?
C14A C15A C16A C17A -4.0(9) . . . . ?
C13A C12A C17A C18A 149.4(7) . . . . ?
C11A C12A C17A C18A -1.5(10) . . . . ?
Ho1 C12A C17A C18A 86.9(7) . . . . ?
C13A C12A C17A C16A 5.4(11) . . . . ?
C11A C12A C17A C16A -145.5(7) . . . . ?
Ho1 C12A C17A C16A -57.1(8) . . . . ?
C15A C16A C17A C12A -0.4(10) . . . . ?
C20A C16A C17A C12A 148.0(7) . . . . ?
C15A C16A C17A C18A -146.8(7) . . . . ?
C20A C16A C17A C18A 1.6(9) . . . . ?
C12A C17A C18A C75A -3.4(11) . . . . ?
C16A C17A C18A C75A 144.2(8) . . . . ?
C12A C17A C18A C19A -149.8(7) . . . . ?
C16A C17A C18A C19A -2.2(9) . . . . ?
C75A C18A C19A C24A 2.0(12) . . . . ?
C17A C18A C19A C24A 150.4(8) . . . . ?
C75A C18A C19A C20A -146.4(7) . . . . ?
C17A C18A C19A C20A 2.0(9) . . . . ?
C75A C18A C19A Lu1 -67.1(8) . . . . ?
C17A C18A C19A Lu1 81.3(6) . . . . ?
C15A C16A C20A C21A -1.3(11) . . . . ?
C17A C16A C20A C21A -148.5(7) . . . . ?
C15A C16A C20A C19A 146.9(7) . . . . ?
C17A C16A C20A C19A -0.2(8) . . . . ?
C15A C16A C20A Lu1 73.3(8) . . . . ?
C17A C16A C20A Lu1 -73.9(6) . . . . ?
C24A C19A C20A C21A -2.9(14) . . . . ?
C18A C19A C20A C21A 145.3(8) . . . . ?
Lu1 C19A C20A C21A 48.8(8) . . . . ?
C24A C19A C20A C16A -149.3(9) . . . . ?
C18A C19A C20A C16A -1.0(8) . . . . ?
Lu1 C19A C20A C16A -97.5(6) . . . . ?
C24A C19A C20A Lu1 -51.7(8) . . . . ?
C18A C19A C20A Lu1 96.5(6) . . . . ?
C16A C20A C21A C58A 1.2(11) . . . . ?
C19A C20A C21A C58A -141.7(9) . . . . ?
Lu1 C20A C21A C58A -92.8(7) . . . . ?
C16A C20A C21A C22A 149.3(8) . . . . ?
C19A C20A C21A C22A 6.5(13) . . . . ?
Lu1 C20A C21A C22A 55.4(7) . . . . ?
C16A C20A C21A Lu1 93.9(7) . . . . ?
C19A C20A C21A Lu1 -48.9(8) . . . . ?
C58A C21A C22A C55A 6.9(13) . . . . ?
C20A C21A C22A C55A -140.4(9) . . . . ?
Lu1 C21A C22A C55A -78.3(8) . . . . ?
C58A C21A C22A C23A 143.7(9) . . . . ?
C20A C21A C22A C23A -3.6(13) . . . . ?
Lu1 C21A C22A C23A 58.5(8) . . . . ?
C58A C21A C22A Lu1 85.3(8) . . . . ?
C20A C21A C22A Lu1 -62.0(7) . . . . ?
C21A C22A C23A C24A -2.9(15) . . . . ?
C55A C22A C23A C24A 136.0(10) . . . . ?
Lu1 C22A C23A C24A 62.4(9) . . . . ?
C21A C22A C23A C28A -141.3(9) . . . . ?
C55A C22A C23A C28A -2.4(10) . . . . ?
Lu1 C22A C23A C28A -76.0(6) . . . . ?
C21A C22A C23A Lu1 -65.3(8) . . . . ?
C55A C22A C23A Lu1 73.6(7) . . . . ?
C20A C19A C24A C23A -3.5(14) . . . . ?
C18A C19A C24A C23A -147.3(9) . . . . ?
Lu1 C19A C24A C23A -59.7(7) . . . . ?
C20A C19A C24A C25A 142.3(10) . . . . ?
C18A C19A C24A C25A -1.6(13) . . . . ?
Lu1 C19A C24A C25A 86.1(8) . . . . ?
C20A C19A C24A Lu1 56.2(9) . . . . ?
C18A C19A C24A Lu1 -87.6(8) . . . . ?
C22A C23A C24A C19A 6.4(15) . . . . ?
C28A C23A C24A C19A 139.7(9) . . . . ?
Lu1 C23A C24A C19A 67.6(8) . . . . ?
C22A C23A C24A C25A -137.7(10) . . . . ?
C28A C23A C24A C25A -4.4(13) . . . . ?
Lu1 C23A C24A C25A -76.5(8) . . . . ?
C22A C23A C24A Lu1 -61.2(9) . . . . ?
C28A C23A C24A Lu1 72.1(8) . . . . ?
C19A C24A C25A C26A -143.1(9) . . . . ?
C23A C24A C25A C26A 0.7(14) . . . . ?
Lu1 C24A C25A C26A -63.0(9) . . . . ?
C19A C24A C25A C76A 1.1(14) . . . . ?
C23A C24A C25A C76A 144.9(10) . . . . ?
Lu1 C24A C25A C76A 81.2(9) . . . . ?
C19A C24A C25A Lu1 -80.1(7) . . . . ?
C23A C24A C25A Lu1 63.7(7) . . . . ?
C24A C25A C26A C78A 149.7(8) . . . . ?
C76A C25A C26A C78A 0.4(8) . . . . ?
Lu1 C25A C26A C78A 99.7(6) . . . . ?
C24A C25A C26A C27A 5.1(13) . . . . ?
C76A C25A C26A C27A -144.2(8) . . . . ?
Lu1 C25A C26A C27A -44.8(9) . . . . ?
C78A C26A C27A C28A -147.6(9) . . . . ?
C25A C26A C27A C28A -6.7(13) . . . . ?
C78A C26A C27A C32A 1.3(11) . . . . ?
C25A C26A C27A C32A 142.2(9) . . . . ?
C78A C26A C27A Lu1 -97.7(7) . . . . ?
C25A C26A C27A Lu1 43.2(8) . . . . ?
C32A C27A C28A C29A -5.8(12) . . . . ?
C26A C27A C28A C29A 143.1(9) . . . . ?
Lu1 C27A C28A C29A 82.4(8) . . . . ?
C32A C27A C28A C23A -146.3(10) . . . . ?
C26A C27A C28A C23A 2.7(14) . . . . ?
Lu1 C27A C28A C23A -58.0(7) . . . . ?
C32A C27A C28A Lu1 -88.3(8) . . . . ?
C26A C27A C28A Lu1 60.7(9) . . . . ?
C24A C23A C28A C27A 2.7(14) . . . . ?
C22A C23A C28A C27A 144.8(10) . . . . ?
Lu1 C23A C28A C27A 73.1(9) . . . . ?
C24A C23A C28A C29A -141.7(8) . . . . ?
C22A C23A C28A C29A 0.4(10) . . . . ?
Lu1 C23A C28A C29A -71.3(7) . . . . ?
C24A C23A C28A Lu1 -70.4(7) . . . . ?
C22A C23A C28A Lu1 71.7(5) . . . . ?
C27A C28A C29A C30A 2.6(13) . . . . ?
C23A C28A C29A C30A 148.1(8) . . . . ?
Lu1 C28A C29A C30A 90.3(8) . . . . ?
C27A C28A C29A C55A -143.7(9) . . . . ?
C23A C28A C29A C55A 1.8(11) . . . . ?
Lu1 C28A C29A C55A -56.0(7) . . . . ?
C27A C28A C29A Lu1 -87.7(8) . . . . ?
C23A C28A C29A Lu1 57.8(6) . . . . ?
C28A C29A C30A C54A -148.0(9) . . . . ?
C55A C29A C30A C54A -4.2(11) . . . . ?
Lu1 C29A C30A C54A -78.5(8) . . . . ?
C28A C29A C30A C31A 2.5(11) . . . . ?
C55A C29A C30A C31A 146.2(8) . . . . ?
Lu1 C29A C30A C31A 72.0(8) . . . . ?
C54A C30A C31A C32A 146.9(8) . . . . ?
C29A C30A C31A C32A -4.1(10) . . . . ?
C54A C30A C31A C35A 2.5(10) . . . . ?
C29A C30A C31A C35A -148.4(7) . . . . ?
C30A C31A C32A C27A 0.8(11) . . . . ?
C35A C31A C32A C27A 148.5(8) . . . . ?
C30A C31A C32A C33A -147.0(7) . . . . ?
C35A C31A C32A C33A 0.7(7) . . . . ?
C28A C27A C32A C31A 4.3(12) . . . . ?
C26A C27A C32A C31A -144.2(8) . . . . ?
Lu1 C27A C32A C31A -58.0(9) . . . . ?
C28A C27A C32A C33A 148.3(8) . . . . ?
C26A C27A C32A C33A -0.3(10) . . . . ?
Lu1 C27A C32A C33A 85.9(7) . . . . ?
C31A C32A C33A C79A 147.4(7) . . . . ?
C27A C32A C33A C79A -2.5(10) . . . . ?
C31A C32A C33A C34A -0.9(7) . . . . ?
C27A C32A C33A C34A -150.8(7) . . . . ?
C79A C33A C34A C39A 1.6(10) . . . . ?
C32A C33A C34A C39A 149.9(7) . . . . ?
C79A C33A C34A C35A -147.5(7) . . . . ?
C32A C33A C34A C35A 0.8(7) . . . . ?
C79A C33A C34A Ho2 -66.3(7) . . . . ?
C32A C33A C34A Ho2 82.0(5) . . . . ?
C39A C34A C35A C36A -2.8(11) . . . . ?
C33A C34A C35A C36A 146.0(7) . . . . ?
Ho2 C34A C35A C36A 48.2(7) . . . . ?
C39A C34A C35A C31A -149.2(7) . . . . ?
C33A C34A C35A C31A -0.4(7) . . . . ?
Ho2 C34A C35A C31A -98.3(5) . . . . ?
C39A C34A C35A Ho2 -51.0(6) . . . . ?
C33A C34A C35A Ho2 97.8(4) . . . . ?
C32A C31A C35A C36A -146.5(7) . . . . ?
C30A C31A C35A C36A 0.4(11) . . . . ?
C32A C31A C35A C34A -0.2(8) . . . . ?
C30A C31A C35A C34A 146.7(7) . . . . ?
C32A C31A C35A Ho2 -72.6(6) . . . . ?
C30A C31A C35A Ho2 74.3(7) . . . . ?
C34A C35A C36A C50A -144.8(8) . . . . ?
C31A C35A C36A C50A -2.4(11) . . . . ?
Ho2 C35A C36A C50A -96.6(7) . . . . ?
C34A C35A C36A C37A 4.1(11) . . . . ?
C31A C35A C36A C37A 146.5(8) . . . . ?
Ho2 C35A C36A C37A 52.2(6) . . . . ?
C34A C35A C36A Ho2 -48.1(7) . . . . ?
C31A C35A C36A Ho2 94.3(6) . . . . ?
C35A C36A C37A C49A -143.4(8) . . . . ?
C50A C36A C37A C49A 6.0(10) . . . . ?
Ho2 C36A C37A C49A -82.4(6) . . . . ?
C35A C36A C37A C38A -2.2(11) . . . . ?
C50A C36A C37A C38A 147.2(7) . . . . ?
Ho2 C36A C37A C38A 58.8(6) . . . . ?
C35A C36A C37A Ho2 -61.0(7) . . . . ?
C50A C36A C37A Ho2 88.5(6) . . . . ?
C49A C37A C38A C43A 1.1(9) . . . . ?
C36A C37A C38A C43A -142.5(8) . . . . ?
Ho2 C37A C38A C43A -76.6(5) . . . . ?
C49A C37A C38A C39A 142.4(7) . . . . ?
C36A C37A C38A C39A -1.2(11) . . . . ?
Ho2 C37A C38A C39A 64.8(6) . . . . ?
C49A C37A C38A Ho2 77.6(6) . . . . ?
C36A C37A C38A Ho2 -66.0(7) . . . . ?
C35A C34A C39A C40A 142.9(7) . . . . ?
C33A C34A C39A C40A -0.5(9) . . . . ?
Ho2 C34A C39A C40A 86.3(5) . . . . ?
C35A C34A C39A C38A -0.7(10) . . . . ?
C33A C34A C39A C38A -144.1(7) . . . . ?
Ho2 C34A C39A C38A -57.3(5) . . . . ?
C35A C34A C39A Ho2 56.6(6) . . . . ?
C33A C34A C39A Ho2 -86.8(6) . . . . ?
C43A C38A C39A C40A -3.8(12) . . . . ?
C37A C38A C39A C40A -139.7(8) . . . . ?
Ho2 C38A C39A C40A -77.2(7) . . . . ?
C43A C38A C39A C34A 138.4(8) . . . . ?
C37A C38A C39A C34A 2.5(10) . . . . ?
Ho2 C38A C39A C34A 65.0(6) . . . . ?
C43A C38A C39A Ho2 73.4(7) . . . . ?
C37A C38A C39A Ho2 -62.5(6) . . . . ?
C34A C39A C40A C80A 0.8(9) . . . . ?
C38A C39A C40A C80A 144.2(7) . . . . ?
Ho2 C39A C40A C80A 80.9(6) . . . . ?
C34A C39A C40A C41A -141.5(8) . . . . ?
C38A C39A C40A C41A 2.0(11) . . . . ?
Ho2 C39A C40A C41A -61.4(8) . . . . ?
C34A C39A C40A Ho2 -80.1(6) . . . . ?
C38A C39A C40A Ho2 63.4(6) . . . . ?
C39A C40A C41A C69A 148.2(7) . . . . ?
C80A C40A C41A C69A 1.1(8) . . . . ?
Ho2 C40A C41A C69A 99.3(5) . . . . ?
C39A C40A C41A C42A 1.0(12) . . . . ?
C80A C40A C41A C42A -146.2(7) . . . . ?
Ho2 C40A C41A C42A -47.9(7) . . . . ?
C69A C41A C42A C2A -0.7(12) . . . . ?
C40A C41A C42A C2A 141.7(8) . . . . ?
C69A C41A C42A C43A -144.6(8) . . . . ?
C40A C41A C42A C43A -2.2(12) . . . . ?
C69A C41A C42A Ho2 -96.7(7) . . . . ?
C40A C41A C42A Ho2 45.7(7) . . . . ?
C1A C2A C42A C41A -146.2(9) . . . . ?
C3A C2A C42A C41A 4.8(12) . . . . ?
C1A C2A C42A C43A -0.5(12) . . . . ?
C3A C2A C42A C43A 150.6(8) . . . . ?
C1A C2A C42A Ho2 -61.1(9) . . . . ?
C3A C2A C42A Ho2 89.9(8) . . . . ?
C39A C38A C43A C42A 2.7(12) . . . . ?
C37A C38A C43A C42A 142.2(7) . . . . ?
Ho2 C38A C43A C42A 72.9(7) . . . . ?
C39A C38A C43A C44A -140.2(8) . . . . ?
C37A C38A C43A C44A -0.6(8) . . . . ?
Ho2 C38A C43A C44A -70.0(5) . . . . ?
C39A C38A C43A Ho2 -70.2(7) . . . . ?
C37A C38A C43A Ho2 69.4(5) . . . . ?
C41A C42A C43A C38A 0.4(12) . . . . ?
C2A C42A C43A C38A -144.3(8) . . . . ?
Ho2 C42A C43A C38A -57.9(6) . . . . ?
C41A C42A C43A C44A 138.8(9) . . . . ?
C2A C42A C43A C44A -5.8(12) . . . . ?
Ho2 C42A C43A C44A 80.6(7) . . . . ?
C41A C42A C43A Ho2 58.3(8) . . . . ?
C2A C42A C43A Ho2 -86.4(7) . . . . ?
C38A C43A C44A C45A 149.6(9) . . . . ?
C42A C43A C44A C45A 6.8(13) . . . . ?
Ho2 C43A C44A C45A 92.2(8) . . . . ?
C38A C43A C44A C49A 0.0(9) . . . . ?
C42A C43A C44A C49A -142.8(8) . . . . ?
Ho2 C43A C44A C49A -57.3(6) . . . . ?
C38A C43A C44A Ho2 57.3(5) . . . . ?
C42A C43A C44A Ho2 -85.4(7) . . . . ?
C2A C1A C45A C44A -6.1(15) . . . . ?
C5A C1A C45A C44A -147.3(9) . . . . ?
C2A C1A C45A C46A 142.4(10) . . . . ?
C5A C1A C45A C46A 1.3(13) . . . . ?
C43A C44A C45A C1A -0.7(14) . . . . ?
C49A C44A C45A C1A 144.7(10) . . . . ?
Ho2 C44A C45A C1A 69.1(11) . . . . ?
C43A C44A C45A C46A -150.2(9) . . . . ?
C49A C44A C45A C46A -4.8(13) . . . . ?
Ho2 C44A C45A C46A -80.3(9) . . . . ?
C1A C45A C46A C67A -0.4(14) . . . . ?
C44A C45A C46A C67A 148.8(10) . . . . ?
C1A C45A C46A C47A -144.4(10) . . . . ?
C44A C45A C46A C47A 4.8(13) . . . . ?
C67A C46A C47A C63A 0.7(9) . . . . ?
C45A C46A C47A C63A 147.8(9) . . . . ?
C67A C46A C47A C48A -147.4(8) . . . . ?
C45A C46A C47A C48A -0.2(14) . . . . ?
C63A C47A C48A C49A -146.5(10) . . . . ?
C46A C47A C48A C49A -4.6(13) . . . . ?
C63A C47A C48A C51A 3.7(12) . . . . ?
C46A C47A C48A C51A 145.6(10) . . . . ?
C47A C48A C49A C37A 145.8(10) . . . . ?
C51A C48A C49A C37A -5.4(12) . . . . ?
C47A C48A C49A C44A 4.5(12) . . . . ?
C51A C48A C49A C44A -146.7(9) . . . . ?
C47A C48A C49A Ho2 84.8(9) . . . . ?
C51A C48A C49A Ho2 -66.4(8) . . . . ?
C36A C37A C49A C48A -0.4(12) . . . . ?
C38A C37A C49A C48A -146.2(9) . . . . ?
Ho2 C37A C49A C48A -80.7(8) . . . . ?
C36A C37A C49A C44A 144.7(8) . . . . ?
C38A C37A C49A C44A -1.0(9) . . . . ?
Ho2 C37A C49A C44A 64.4(6) . . . . ?
C36A C37A C49A Ho2 80.3(6) . . . . ?
C38A C37A C49A Ho2 -65.4(5) . . . . ?
C45A C44A C49A C48A 0.3(13) . . . . ?
C43A C44A C49A C48A 149.4(8) . . . . ?
Ho2 C44A C49A C48A 94.9(8) . . . . ?
C45A C44A C49A C37A -148.4(8) . . . . ?
C43A C44A C49A C37A 0.7(9) . . . . ?
Ho2 C44A C49A C37A -53.9(5) . . . . ?
C45A C44A C49A Ho2 -94.5(8) . . . . ?
C43A C44A C49A Ho2 54.5(5) . . . . ?
C35A C36A C50A C51A 143.4(9) . . . . ?
C37A C36A C50A C51A -6.1(11) . . . . ?
Ho2 C36A C50A C51A 58.9(9) . . . . ?
C35A C36A C50A C54A 1.5(11) . . . . ?
C37A C36A C50A C54A -148.0(8) . . . . ?
Ho2 C36A C50A C54A -83.1(8) . . . . ?
C49A C48A C51A C52A 149.9(8) . . . . ?
C47A C48A C51A C52A -2.2(11) . . . . ?
C49A C48A C51A C50A 5.5(12) . . . . ?
C47A C48A C51A C50A -146.6(8) . . . . ?
C36A C50A C51A C48A 0.1(13) . . . . ?
C54A C50A C51A C48A 146.8(8) . . . . ?
C36A C50A C51A C52A -145.8(8) . . . . ?
C54A C50A C51A C52A 0.9(9) . . . . ?
C48A C51A C52A C62A -2.6(12) . . . . ?
C50A C51A C52A C62A 144.6(9) . . . . ?
C48A C51A C52A C53A -148.3(8) . . . . ?
C50A C51A C52A C53A -1.1(9) . . . . ?
C62A C52A C53A C56A 2.4(13) . . . . ?
C51A C52A C53A C56A 148.8(8) . . . . ?
C62A C52A C53A C54A -145.5(9) . . . . ?
C51A C52A C53A C54A 0.9(8) . . . . ?
C31A C30A C54A C53A -144.6(9) . . . . ?
C29A C30A C54A C53A 5.5(13) . . . . ?
C31A C30A C54A C50A -3.4(11) . . . . ?
C29A C30A C54A C50A 146.7(8) . . . . ?
C56A C53A C54A C30A -2.3(14) . . . . ?
C52A C53A C54A C30A 145.4(9) . . . . ?
C56A C53A C54A C50A -148.1(9) . . . . ?
C52A C53A C54A C50A -0.3(8) . . . . ?
C36A C50A C54A C30A 1.5(11) . . . . ?
C51A C50A C54A C30A -146.3(8) . . . . ?
C36A C50A C54A C53A 147.4(8) . . . . ?
C51A C50A C54A C53A -0.3(8) . . . . ?
C28A C29A C55A C56A 147.7(8) . . . . ?
C30A C29A C55A C56A 0.0(12) . . . . ?
Lu1 C29A C55A C56A 94.1(7) . . . . ?
C28A C29A C55A C22A -3.2(10) . . . . ?
C30A C29A C55A C22A -150.9(8) . . . . ?
Lu1 C29A C55A C22A -56.9(6) . . . . ?
C28A C29A C55A Lu1 53.6(7) . . . . ?
C30A C29A C55A Lu1 -94.1(7) . . . . ?
C21A C22A C55A C56A -5.3(14) . . . . ?
C23A C22A C55A C56A -145.6(9) . . . . ?
Lu1 C22A C55A C56A -82.1(9) . . . . ?
C21A C22A C55A C29A 143.9(8) . . . . ?
C23A C22A C55A C29A 3.5(10) . . . . ?
Lu1 C22A C55A C29A 67.0(6) . . . . ?
C21A C22A C55A Lu1 76.8(7) . . . . ?
C23A C22A C55A Lu1 -63.5(6) . . . . ?
C54A C53A C56A C55A -2.0(13) . . . . ?
C52A C53A C56A C55A -146.8(9) . . . . ?
C54A C53A C56A C57A 146.6(9) . . . . ?
C52A C53A C56A C57A 1.9(11) . . . . ?
C29A C55A C56A C53A 3.1(12) . . . . ?
C22A C55A C56A C53A 148.6(10) . . . . ?
Lu1 C55A C56A C53A 85.2(8) . . . . ?
C29A C55A C56A C57A -145.2(8) . . . . ?
C22A C55A C56A C57A 0.3(13) . . . . ?
Lu1 C55A C56A C57A -63.2(8) . . . . ?
C53A C56A C57A C58A -146.6(8) . . . . ?
C55A C56A C57A C58A 3.0(11) . . . . ?
C53A C56A C57A C61A -3.9(10) . . . . ?
C55A C56A C57A C61A 145.7(8) . . . . ?
C61A C57A C58A C21A -148.7(8) . . . . ?
C56A C57A C58A C21A -1.2(12) . . . . ?
C61A C57A C58A C59A 0.0(8) . . . . ?
C56A C57A C58A C59A 147.5(7) . . . . ?
C22A C21A C58A C57A -4.0(13) . . . . ?
C20A C21A C58A C57A 142.5(8) . . . . ?
Lu1 C21A C58A C57A 62.3(9) . . . . ?
C22A C21A C58A C59A -148.3(8) . . . . ?
C20A C21A C58A C59A -1.8(12) . . . . ?
Lu1 C21A C58A C59A -82.0(8) . . . . ?
C16A C15A C59A C60A -146.0(7) . . . . ?
C14A C15A C59A C60A 3.9(9) . . . . ?
C16A C15A C59A C58A -2.6(10) . . . . ?
C14A C15A C59A C58A 147.3(7) . . . . ?
C57A C58A C59A C15A -146.8(7) . . . . ?
C21A C58A C59A C15A 2.6(11) . . . . ?
C57A C58A C59A C60A 0.3(7) . . . . ?
C21A C58A C59A C60A 149.7(7) . . . . ?
C15A C59A C60A C65A -0.2(10) . . . . ?
C58A C59A C60A C65A -147.2(7) . . . . ?
C15A C59A C60A C61A 146.6(6) . . . . ?
C58A C59A C60A C61A -0.4(7) . . . . ?
C58A C57A C61A C62A 147.4(8) . . . . ?
C56A C57A C61A C62A 1.6(11) . . . . ?
C58A C57A C61A C60A -0.2(8) . . . . ?
C56A C57A C61A C60A -146.0(7) . . . . ?
C65A C60A C61A C62A 1.0(11) . . . . ?
C59A C60A C61A C62A -145.8(8) . . . . ?
C65A C60A C61A C57A 147.2(7) . . . . ?
C59A C60A C61A C57A 0.4(8) . . . . ?
C57A C61A C62A C52A 2.8(12) . . . . ?
C60A C61A C62A C52A 145.7(9) . . . . ?
C57A C61A C62A C63A -148.6(8) . . . . ?
C60A C61A C62A C63A -5.7(11) . . . . ?
C51A C52A C62A C61A -144.3(10) . . . . ?
C53A C52A C62A C61A -4.9(13) . . . . ?
C51A C52A C62A C63A 6.0(12) . . . . ?
C53A C52A C62A C63A 145.4(9) . . . . ?
C48A C47A C63A C62A -0.4(12) . . . . ?
C46A C47A C63A C62A -146.7(8) . . . . ?
C48A C47A C63A C64A 145.9(9) . . . . ?
C46A C47A C63A C64A -0.3(9) . . . . ?
C61A C62A C63A C47A 147.1(8) . . . . ?
C52A C62A C63A C47A -4.3(11) . . . . ?
C61A C62A C63A C64A 6.4(12) . . . . ?
C52A C62A C63A C64A -145.0(8) . . . . ?
C47A C63A C64A C67A -0.1(9) . . . . ?
C62A C63A C64A C67A 143.3(9) . . . . ?
C47A C63A C64A C65A -145.8(8) . . . . ?
C62A C63A C64A C65A -2.3(12) . . . . ?
C67A C64A C65A C66A 6.4(13) . . . . ?
C63A C64A C65A C66A 147.2(9) . . . . ?
C67A C64A C65A C60A -143.4(9) . . . . ?
C63A C64A C65A C60A -2.6(10) . . . . ?
C59A C60A C65A C66A -4.9(11) . . . . ?
C61A C60A C65A C66A -146.5(8) . . . . ?
C59A C60A C65A C64A 144.9(7) . . . . ?
C61A C60A C65A C64A 3.3(10) . . . . ?
C64A C65A C66A C14A -143.1(8) . . . . ?
C60A C65A C66A C14A 5.8(11) . . . . ?
C64A C65A C66A C7A -2.1(12) . . . . ?
C60A C65A C66A C7A 146.9(8) . . . . ?
C64A C65A C66A Ho1 -61.8(8) . . . . ?
C60A C65A C66A Ho1 87.1(8) . . . . ?
C13A C14A C66A C65A 146.3(8) . . . . ?
C15A C14A C66A C65A -2.2(11) . . . . ?
Ho1 C14A C66A C65A 92.7(7) . . . . ?
C13A C14A C66A C7A 1.0(8) . . . . ?
C15A C14A C66A C7A -147.5(7) . . . . ?
Ho1 C14A C66A C7A -52.6(5) . . . . ?
C13A C14A C66A Ho1 53.6(5) . . . . ?
C15A C14A C66A Ho1 -94.9(6) . . . . ?
C6A C7A C66A C65A -5.0(12) . . . . ?
C8A C7A C66A C65A -145.2(8) . . . . ?
Ho1 C7A C66A C65A -80.4(8) . . . . ?
C6A C7A C66A C14A 139.2(8) . . . . ?
C8A C7A C66A C14A -1.0(8) . . . . ?
Ho1 C7A C66A C14A 63.8(6) . . . . ?
C6A C7A C66A Ho1 75.4(7) . . . . ?
C8A C7A C66A Ho1 -64.8(5) . . . . ?
C65A C64A C67A C46A 145.2(9) . . . . ?
C63A C64A C67A C46A 0.5(9) . . . . ?
C65A C64A C67A C6A -3.7(13) . . . . ?
C63A C64A C67A C6A -148.4(8) . . . . ?
C47A C46A C67A C64A -0.7(9) . . . . ?
C45A C46A C67A C64A -148.9(9) . . . . ?
C47A C46A C67A C6A 147.8(9) . . . . ?
C45A C46A C67A C6A -0.4(14) . . . . ?
C5A C6A C67A C64A 144.7(10) . . . . ?
C7A C6A C67A C64A -3.4(12) . . . . ?
Ho1 C6A C67A C64A 63.5(8) . . . . ?
C5A C6A C67A C46A 0.2(14) . . . . ?
C7A C6A C67A C46A -147.8(9) . . . . ?
Ho1 C6A C67A C46A -81.0(10) . . . . ?
C2A C3A C68A C73A -142.6(9) . . . . ?
C4A C3A C68A C73A 0.0(11) . . . . ?
C2A C3A C68A C69A 5.2(12) . . . . ?
C4A C3A C68A C69A 147.8(8) . . . . ?
C42A C41A C69A C70A 145.2(8) . . . . ?
C40A C41A C69A C70A -0.7(8) . . . . ?
C42A C41A C69A C68A -1.3(12) . . . . ?
C40A C41A C69A C68A -147.3(7) . . . . ?
C3A C68A C69A C41A -0.8(11) . . . . ?
C73A C68A C69A C41A 147.5(8) . . . . ?
C3A C68A C69A C70A -143.2(8) . . . . ?
C73A C68A C69A C70A 5.2(10) . . . . ?
C41A C69A C70A C71A -147.9(7) . . . . ?
C68A C69A C70A C71A -2.0(11) . . . . ?
C41A C69A C70A C80A 0.1(8) . . . . ?
C68A C69A C70A C80A 146.0(7) . . . . ?
C69A C70A C71A C72A -3.0(11) . . . . ?
C80A C70A C71A C72A -146.5(8) . . . . ?
C69A C70A C71A C77A 148.3(8) . . . . ?
C80A C70A C71A C77A 4.8(10) . . . . ?
C77A C71A C72A C74A -2.9(11) . . . . ?
C70A C71A C72A C74A 147.0(8) . . . . ?
C77A C71A C72A C73A -144.9(9) . . . . ?
C70A C71A C72A C73A 4.9(12) . . . . ?
C3A C68A C73A C10A 0.7(11) . . . . ?
C69A C68A C73A C10A -147.4(8) . . . . ?
C3A C68A C73A C72A 144.6(8) . . . . ?
C69A C68A C73A C72A -3.4(10) . . . . ?
C9A C10A C73A C68A -1.4(12) . . . . ?
C11A C10A C73A C68A 147.4(8) . . . . ?
Ho1 C10A C73A C68A 57.0(9) . . . . ?
C9A C10A C73A C72A -147.9(8) . . . . ?
C11A C10A C73A C72A 1.0(8) . . . . ?
Ho1 C10A C73A C72A -89.4(7) . . . . ?
C71A C72A C73A C68A -1.7(12) . . . . ?
C74A C72A C73A C68A -149.5(7) . . . . ?
C71A C72A C73A C10A 145.4(8) . . . . ?
C74A C72A C73A C10A -2.5(8) . . . . ?
C12A C11A C74A C75A -1.9(12) . . . . ?
C10A C11A C74A C75A -148.2(8) . . . . ?
C12A C11A C74A C72A 143.7(8) . . . . ?
C10A C11A C74A C72A -2.6(9) . . . . ?
C71A C72A C74A C75A 0.8(11) . . . . ?
C73A C72A C74A C75A 149.5(7) . . . . ?
C71A C72A C74A C11A -145.6(8) . . . . ?
C73A C72A C74A C11A 3.1(8) . . . . ?
C11A C74A C75A C18A -2.9(11) . . . . ?
C72A C74A C75A C18A -146.4(8) . . . . ?
C11A C74A C75A C76A 146.0(8) . . . . ?
C72A C74A C75A C76A 2.4(11) . . . . ?
C17A C18A C75A C74A 5.6(12) . . . . ?
C19A C18A C75A C74A 147.5(8) . . . . ?
C17A C18A C75A C76A -143.5(9) . . . . ?
C19A C18A C75A C76A -1.7(11) . . . . ?
C74A C75A C76A C77A -3.7(11) . . . . ?
C18A C75A C76A C77A 144.9(9) . . . . ?
C74A C75A C76A C25A -147.3(9) . . . . ?
C18A C75A C76A C25A 1.2(12) . . . . ?
C24A C25A C76A C77A -149.0(9) . . . . ?
C26A C25A C76A C77A -0.9(8) . . . . ?
Lu1 C25A C76A C77A -89.6(6) . . . . ?
C24A C25A C76A C75A -0.9(13) . . . . ?
C26A C25A C76A C75A 147.1(8) . . . . ?
Lu1 C25A C76A C75A 58.4(9) . . . . ?
C72A C71A C77A C76A 1.7(11) . . . . ?
C70A C71A C77A C76A -148.5(7) . . . . ?
C72A C71A C77A C78A 144.4(8) . . . . ?
C70A C71A C77A C78A -5.8(11) . . . . ?
C75A C76A C77A C71A 1.6(11) . . . . ?
C25A C76A C77A C71A 149.4(7) . . . . ?
C75A C76A C77A C78A -146.6(8) . . . . ?
C25A C76A C77A C78A 1.2(8) . . . . ?
C25A C26A C78A C79A -145.8(8) . . . . ?
C27A C26A C78A C79A 0.4(11) . . . . ?
C25A C26A C78A C77A 0.3(8) . . . . ?
C27A C26A C78A C77A 146.5(7) . . . . ?
C71A C77A C78A C79A 1.0(12) . . . . ?
C76A C77A C78A C79A 146.7(7) . . . . ?
C71A C77A C78A C26A -146.7(8) . . . . ?
C76A C77A C78A C26A -0.9(8) . . . . ?
C32A C33A C79A C78A 4.1(10) . . . . ?
C34A C33A C79A C78A 148.4(7) . . . . ?
C32A C33A C79A C80A -147.0(7) . . . . ?
C34A C33A C79A C80A -2.7(10) . . . . ?
C26A C78A C79A C33A -3.1(11) . . . . ?
C77A C78A C79A C33A -145.7(8) . . . . ?
C26A C78A C79A C80A 147.4(8) . . . . ?
C77A C78A C79A C80A 4.8(10) . . . . ?
C33A C79A C80A C40A 3.0(10) . . . . ?
C78A C79A C80A C40A -148.0(7) . . . . ?
C33A C79A C80A C70A 145.4(7) . . . . ?
C78A C79A C80A C70A -5.6(10) . . . . ?
C39A C40A C80A C79A -2.1(10) . . . . ?
C41A C40A C80A C79A 145.0(7) . . . . ?
Ho2 C40A C80A C79A 56.7(7) . . . . ?
C39A C40A C80A C70A -148.2(7) . . . . ?
C41A C40A C80A C70A -1.0(8) . . . . ?
Ho2 C40A C80A C70A -89.3(5) . . . . ?
C71A C70A C80A C79A 0.7(10) . . . . ?
C69A C70A C80A C79A -146.9(7) . . . . ?
C71A C70A C80A C40A 148.3(7) . . . . ?
C69A C70A C80A C40A 0.6(8) . . . . ?
C19P C1P C2P N1P 1.5(9) . . . . ?
C19P C1P C2P C3P -176.3(6) . . . . ?
C20P N1P C2P C1P -179.7(5) . . . . ?
Ni1P N1P C2P C1P -0.9(8) . . . . ?
C20P N1P C2P C3P -1.6(6) . . . . ?
Ni1P N1P C2P C3P 177.2(4) . . . . ?
C1P C2P C3P C4P 179.7(6) . . . . ?
N1P C2P C3P C4P 1.6(7) . . . . ?
C1P C2P C3P C21P 1.6(10) . . . . ?
N1P C2P C3P C21P -176.5(6) . . . . ?
C2P C3P C4P C20P -0.8(7) . . . . ?
C21P C3P C4P C20P 177.2(7) . . . . ?
C2P C3P C4P C23P -178.5(6) . . . . ?
C21P C3P C4P C23P -0.5(11) . . . . ?
C20P C5P C6P N2P 3.9(9) . . . . ?
C20P C5P C6P C7P -176.4(5) . . . . ?
C9P N2P C6P C5P 179.8(5) . . . . ?
Ni1P N2P C6P C5P -2.6(7) . . . . ?
C9P N2P C6P C7P 0.1(6) . . . . ?
Ni1P N2P C6P C7P 177.7(3) . . . . ?
C5P C6P C7P C8P -179.8(5) . . . . ?
N2P C6P C7P C8P -0.1(6) . . . . ?
C5P C6P C7P C25P 2.1(8) . . . . ?
N2P C6P C7P C25P -178.2(5) . . . . ?
C6P C7P C8P C9P 0.1(6) . . . . ?
C25P C7P C8P C9P 178.0(5) . . . . ?
C6P C7P C8P C27P -176.9(6) . . . . ?
C25P C7P C8P C27P 1.0(10) . . . . ?
C6P N2P C9P C10P 179.1(5) . . . . ?
Ni1P N2P C9P C10P 1.5(8) . . . . ?
C6P N2P C9P C8P -0.1(6) . . . . ?
Ni1P N2P C9P C8P -177.7(3) . . . . ?
C7P C8P C9P N2P 0.0(6) . . . . ?
C27P C8P C9P N2P 177.2(5) . . . . ?
C7P C8P C9P C10P -179.2(5) . . . . ?
C27P C8P C9P C10P -2.0(9) . . . . ?
N2P C9P C10P C11P -3.2(9) . . . . ?
C8P C9P C10P C11P 175.8(5) . . . . ?
C9P C10P C11P N3P 4.3(9) . . . . ?
C9P C10P C11P C12P -175.6(5) . . . . ?
C14P N3P C11P C10P 179.9(5) . . . . ?
Ni1P N3P C11P C10P -3.6(8) . . . . ?
C14P N3P C11P C12P -0.2(6) . . . . ?
Ni1P N3P C11P C12P 176.3(4) . . . . ?
C10P C11P C12P C13P -179.5(5) . . . . ?
N3P C11P C12P C13P 0.6(6) . . . . ?
C10P C11P C12P C29P 3.4(9) . . . . ?
N3P C11P C12P C29P -176.5(5) . . . . ?
C11P C12P C13P C14P -0.7(6) . . . . ?
C29P C12P C13P C14P 176.2(6) . . . . ?
C11P C12P C13P C31P -175.4(5) . . . . ?
C29P C12P C13P C31P 1.6(10) . . . . ?
C11P N3P C14P C15P 179.3(5) . . . . ?
Ni1P N3P C14P C15P 2.8(8) . . . . ?
C11P N3P C14P C13P -0.3(6) . . . . ?
Ni1P N3P C14P C13P -176.7(4) . . . . ?
C12P C13P C14P N3P 0.7(6) . . . . ?
C31P C13P C14P N3P 175.5(5) . . . . ?
C12P C13P C14P C15P -178.9(5) . . . . ?
C31P C13P C14P C15P -4.0(8) . . . . ?
N3P C14P C15P C16P -2.6(8) . . . . ?
C13P C14P C15P C16P 176.9(5) . . . . ?
C19P N4P C16P C15P -177.0(5) . . . . ?
Ni1P N4P C16P C15P 2.4(8) . . . . ?
C19P N4P C16P C17P 0.5(6) . . . . ?
Ni1P N4P C16P C17P 179.8(3) . . . . ?
C14P C15P C16P N4P -0.1(8) . . . . ?
C14P C15P C16P C17P -177.3(5) . . . . ?
N4P C16P C17P C18P -0.8(6) . . . . ?
C15P C16P C17P C18P 176.8(5) . . . . ?
N4P C16P C17P C33P 179.7(5) . . . . ?
C15P C16P C17P C33P -2.7(8) . . . . ?
C16P C17P C18P C19P 0.7(6) . . . . ?
C33P C17P C18P C19P -179.8(5) . . . . ?
C16P C17P C18P C35P -177.1(6) . . . . ?
C33P C17P C18P C35P 2.4(10) . . . . ?
C16P N4P C19P C1P -179.6(5) . . . . ?
Ni1P N4P C19P C1P 1.1(8) . . . . ?
C16P N4P C19P C18P -0.1(6) . . . . ?
Ni1P N4P C19P C18P -179.4(4) . . . . ?
C2P C1P C19P N4P -1.6(9) . . . . ?
C2P C1P C19P C18P 178.9(5) . . . . ?
C17P C18P C19P N4P -0.4(6) . . . . ?
C35P C18P C19P N4P 177.5(5) . . . . ?
C17P C18P C19P C1P 179.1(5) . . . . ?
C35P C18P C19P C1P -3.0(9) . . . . ?
C6P C5P C20P N1P -2.6(9) . . . . ?
C6P C5P C20P C4P 174.8(5) . . . . ?
C2P N1P C20P C5P 178.8(5) . . . . ?
Ni1P N1P C20P C5P 0.0(8) . . . . ?
C2P N1P C20P C4P 1.1(6) . . . . ?
Ni1P N1P C20P C4P -177.7(4) . . . . ?
C3P C4P C20P C5P -177.9(5) . . . . ?
C23P C4P C20P C5P -0.1(9) . . . . ?
C3P C4P C20P N1P -0.2(7) . . . . ?
C23P C4P C20P N1P 177.6(5) . . . . ?
C4P C3P C21P C22P -94.3(8) . . . . ?
C2P C3P C21P C22P 83.3(9) . . . . ?
C3P C4P C23P C24P 100.2(8) . . . . ?
C20P C4P C23P C24P -77.2(8) . . . . ?
C8P C7P C25P C26P -100.0(7) . . . . ?
C6P C7P C25P C26P 77.6(7) . . . . ?
C7P C8P C27P C28P 104.5(7) . . . . ?
C9P C8P C27P C28P -71.9(7) . . . . ?
C13P C12P C29P C30P -97.8(7) . . . . ?
C11P C12P C29P C30P 78.7(7) . . . . ?
C12P C13P C31P C32P 92.5(8) . . . . ?
C14P C13P C31P C32P -81.2(7) . . . . ?
C18P C17P C33P C34P -91.5(7) . . . . ?
C16P C17P C33P C34P 87.9(7) . . . . ?
C17P C18P C35P C36P 91.8(8) . . . . ?
C19P C18P C35P C36P -85.7(7) . . . . ?
C6S C1S C2S C3S -0.3(12) . . . . ?
C1S C2S C3S C4S 1.0(13) . . . . ?
C2S C3S C4S C5S -0.7(13) . . . . ?
C3S C4S C5S C6S -0.1(13) . . . . ?
C2S C1S C6S C5S -0.5(11) . . . . ?
C4S C5S C6S C1S 0.7(12) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_ho2lun@c80-100k
_database_code_depnum_ccdc_archive 'CCDC 1947203'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-100k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-100k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.700(3)
_cell_length_b                   15.380(3)
_cell_length_c                   17.730(4)
_cell_angle_alpha                81.00(3)
_cell_angle_beta                 74.53(3)
_cell_angle_gamma                86.56(3)
_cell_volume                     3815.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55640
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.688
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55640
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         37.061
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measured_fraction_theta_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             14968
_reflns_number_gt                13648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+12.9077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14968
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.55322(2) 0.15213(3) 0.16728(2) 0.03054(10) Uani 0.8370(11) 1 d . . P A
1
Ho1 Ho 0.32214(2) 0.24628(2) 0.19564(2) 0.02756(11) Uani 0.8370(11) 1 d . . P A
1
Ho2 Ho 0.43341(4) 0.22929(2) 0.34889(2) 0.02837(11) Uani 0.8370(11) 1 d . . P A
1
N1 N 0.4385(3) 0.2087(3) 0.2367(2) 0.0213(8) Uani 1 1 d . . . A 1
Lu2 Lu 0.5482(2) 0.1218(2) 0.2029(2) 0.0667(8) Uani 0.1630(11) 1 d . . P A 2
Ho3 Ho 0.37091(16) 0.29145(12) 0.16864(12) 0.0443(7) Uani 0.1630(11) 1 d . . P
A 2
Ho4 Ho 0.3869(2) 0.2091(2) 0.35619(13) 0.0520(9) Uani 0.1407(15) 1 d . U P A 2
Ho5 Ho 0.4340(10) 0.2797(10) 0.3203(9) 0.040(4) Uiso 0.0223(13) 1 d . . P B 3
C1A C 0.2053(5) 0.3415(4) 0.3425(4) 0.0444(16) Uani 1 1 d . . . A 1
C2A C 0.1893(4) 0.2571(5) 0.3911(4) 0.0418(14) Uani 1 1 d . . . A 1
C3A C 0.1577(4) 0.1989(5) 0.3486(4) 0.0409(15) Uani 1 1 d . . . A 1
C4A C 0.1489(4) 0.2467(5) 0.2737(4) 0.0471(17) Uani 1 1 d . . . A 1
C5A C 0.1797(5) 0.3360(5) 0.2687(4) 0.0481(17) Uani 1 1 d . . . A 1
C6A C 0.2268(5) 0.3868(5) 0.1959(4) 0.0467(17) Uani 1 1 d . . . A 1
C7A C 0.2386(4) 0.3472(4) 0.1233(4) 0.0400(14) Uani 1 1 d . U . A 1
C8A C 0.2105(4) 0.2562(5) 0.1265(4) 0.0404(14) Uani 1 1 d . . . A 1
C9A C 0.1654(4) 0.2054(5) 0.2048(4) 0.0448(16) Uani 1 1 d . . . A 1
C10A C 0.1939(4) 0.1125(4) 0.2148(4) 0.0419(16) Uani 1 1 d . . . A 1
C11A C 0.2622(5) 0.0728(4) 0.1563(4) 0.0437(17) Uani 1 1 d . . . A 1
C12A C 0.3121(5) 0.1236(4) 0.0847(3) 0.0371(14) Uani 1 1 d . . . A 1
C13A C 0.2845(4) 0.2148(4) 0.0721(4) 0.0367(13) Uani 1 1 d . . . A 1
C14A C 0.3571(4) 0.2776(4) 0.0331(3) 0.0318(12) Uani 1 1 d . . . A 1
C15A C 0.4544(4) 0.2528(3) 0.0030(3) 0.0272(11) Uani 1 1 d . . . A 1
C16A C 0.4778(4) 0.1610(3) 0.0106(3) 0.0300(11) Uani 1 1 d . U . A 1
C17A C 0.4070(5) 0.0988(4) 0.0515(4) 0.0401(15) Uani 1 1 d . . . A 1
C18A C 0.4530(5) 0.0263(3) 0.0892(3) 0.0399(15) Uani 1 1 d . . . A 1
C19A C 0.5522(5) 0.0421(3) 0.0703(4) 0.0403(15) Uani 1 1 d . . . A 1
C20A C 0.5693(5) 0.1278(4) 0.0200(3) 0.0346(12) Uani 1 1 d . . . A 1
C21A C 0.6380(4) 0.1864(4) 0.0242(4) 0.0378(13) Uani 1 1 d . . . A 1
C22A C 0.7008(4) 0.1531(5) 0.0750(4) 0.0437(15) Uani 1 1 d . . . A 1
C23A C 0.6874(5) 0.0653(4) 0.1240(4) 0.0432(15) Uani 1 1 d . . . A 1
C24A C 0.6101(5) 0.0102(4) 0.1234(4) 0.0447(15) Uani 1 1 d . . . A 1
C25A C 0.5579(5) -0.0366(3) 0.1987(4) 0.0427(16) Uani 1 1 d . . . A 1
C26A C 0.5781(5) -0.0286(4) 0.2734(4) 0.0388(14) Uani 1 1 d . . . A 1
C27A C 0.6458(4) 0.0310(4) 0.2763(4) 0.0416(15) Uani 1 1 d . . . A 1
C28A C 0.7009(5) 0.0778(5) 0.2011(4) 0.0472(16) Uani 1 1 d . . . A 1
C29A C 0.7242(4) 0.1671(5) 0.1984(4) 0.0467(17) Uani 1 1 d . . . A 1
C30A C 0.7020(4) 0.2104(5) 0.2675(4) 0.0484(18) Uani 1 1 d . . . A 1
C31A C 0.6553(4) 0.1614(5) 0.3427(4) 0.0396(15) Uani 1 1 d . . . A 1
C32A C 0.6294(4) 0.0745(4) 0.3446(4) 0.0367(13) Uani 1 1 d . U . A 1
C33A C 0.5425(4) 0.0594(4) 0.4078(3) 0.0326(12) Uani 1 1 d . . . A 1
C34A C 0.5183(4) 0.1371(4) 0.4457(3) 0.0316(12) Uani 1 1 d . . . A 1
C35A C 0.5893(4) 0.2015(4) 0.4038(4) 0.0381(14) Uani 1 1 d . . . A 1
C36A C 0.5660(5) 0.2930(4) 0.3932(4) 0.0411(15) Uani 1 1 d . . . A 1
C37A C 0.4714(6) 0.3207(4) 0.4312(4) 0.0429(16) Uani 1 1 d . . . A 1
C38A C 0.3985(5) 0.2567(4) 0.4770(3) 0.0361(13) Uani 1 1 d . . . A 1
C39A C 0.4219(4) 0.1622(3) 0.4825(3) 0.0309(12) Uani 1 1 d . . . A 1
C40A C 0.3529(4) 0.1036(3) 0.4746(3) 0.0282(11) Uani 1 1 d . . . A 1
C41A C 0.2633(4) 0.1356(4) 0.4597(3) 0.0306(11) Uani 1 1 d . . . A 1
C42A C 0.2431(4) 0.2279(4) 0.4469(4) 0.0375(13) Uani 1 1 d . . . A 1
C43A C 0.3111(5) 0.2868(4) 0.4576(3) 0.0355(13) Uani 1 1 d . . . A 1
C44A C 0.3282(5) 0.3687(4) 0.4038(4) 0.0418(15) Uani 1 1 d . . . A 1
C45A C 0.2766(6) 0.3963(4) 0.3451(4) 0.0474(17) Uani 1 1 d . . . A 1
C46A C 0.3231(6) 0.4495(4) 0.2735(4) 0.0477(18) Uani 1 1 d . . . A 1
C47A C 0.4195(6) 0.4689(3) 0.2569(4) 0.0466(17) Uani 1 1 d . . . A 1
C48A C 0.4747(6) 0.4365(3) 0.3106(4) 0.050(2) Uani 1 1 d . . . A 1
C49A C 0.4264(6) 0.3889(4) 0.3873(4) 0.0455(17) Uani 1 1 d . . . A 1
C50A C 0.6157(5) 0.3431(4) 0.3186(4) 0.0467(18) Uani 1 1 d . . . A 1
C51A C 0.5705(6) 0.4142(4) 0.2798(4) 0.0464(17) Uani 1 1 d . . . A 1
C52A C 0.6099(5) 0.4183(4) 0.1956(4) 0.0472(18) Uani 1 1 d . . . A 1
C53A C 0.6791(5) 0.3494(4) 0.1828(4) 0.0448(16) Uani 1 1 d . . . A 1
C54A C 0.6827(5) 0.3028(5) 0.2588(4) 0.0475(18) Uani 1 1 d . . . A 1
C55A C 0.7230(4) 0.2142(5) 0.1218(4) 0.0418(15) Uani 1 1 d . . . A 1
C56A C 0.6952(4) 0.3067(5) 0.1159(4) 0.0426(15) Uani 1 1 d . . . A 1
C57A C 0.6429(4) 0.3382(4) 0.0593(4) 0.0365(13) Uani 1 1 d . . . A 1
C58A C 0.6144(4) 0.2780(4) 0.0165(3) 0.0320(12) Uani 1 1 d . . . A 1
C59A C 0.5244(4) 0.3108(3) 0.0032(3) 0.0265(10) Uani 1 1 d . . . A 1
C60A C 0.4986(4) 0.3902(3) 0.0375(3) 0.0286(11) Uani 1 1 d . . . A 1
C61A C 0.5727(5) 0.4066(4) 0.0723(3) 0.0370(14) Uani 1 1 d . . . A 1
C62A C 0.5523(5) 0.4464(4) 0.1421(4) 0.0418(15) Uani 1 1 d . . . A 1
C63A C 0.4582(6) 0.4746(3) 0.1727(4) 0.0425(16) Uani 1 1 d . . . A 1
C64A C 0.3838(5) 0.4583(3) 0.1387(4) 0.0379(14) Uani 1 1 d . U . A 1
C65A C 0.4027(5) 0.4136(3) 0.0714(3) 0.0351(13) Uani 1 1 d . . . A 1
C66A C 0.3302(4) 0.3587(4) 0.0649(3) 0.0346(12) Uani 1 1 d . . . A 1
C67A C 0.2995(6) 0.4424(4) 0.1995(4) 0.0450(16) Uani 1 1 d . . . A 1
C68A C 0.1822(4) 0.1086(5) 0.3584(4) 0.0402(15) Uani 1 1 d . . . A 1
C69A C 0.2343(4) 0.0773(4) 0.4155(3) 0.0344(13) Uani 1 1 d . . . A 1
C70A C 0.3047(4) 0.0097(3) 0.4017(3) 0.0345(13) Uani 1 1 d . . . A 1
C71A C 0.3255(5) -0.0302(3) 0.3311(4) 0.0382(14) Uani 1 1 d . . . A 1
C72A C 0.2681(5) -0.0028(4) 0.2778(4) 0.0424(16) Uani 1 1 d . . . A 1
C73A C 0.1982(4) 0.0656(4) 0.2905(4) 0.0394(15) Uani 1 1 d . . . A 1
C74A C 0.3075(5) 0.0003(4) 0.1946(4) 0.0422(15) Uani 1 1 d . . . A 1
C75A C 0.4022(5) -0.0217(3) 0.1637(4) 0.0408(16) Uani 1 1 d . . . A 1
C76A C 0.4586(5) -0.0545(3) 0.2171(4) 0.0418(15) Uani 1 1 d . . . A 1
C77A C 0.4190(5) -0.0579(3) 0.3005(4) 0.0374(14) Uani 1 1 d . . . A 1
C78A C 0.4929(4) -0.0428(3) 0.3353(4) 0.0342(12) Uani 1 1 d . U . A 1
C79A C 0.4737(4) 0.0028(3) 0.4020(3) 0.0320(12) Uani 1 1 d . . . A 1
C80A C 0.3784(4) 0.0258(3) 0.4372(3) 0.0287(11) Uani 1 1 d . . . A 1
Ni1P Ni 0.07316(4) 0.45978(3) 0.41987(3) 0.01606(13) Uani 1 1 d . . . C 1
N1P N 0.0359(3) 0.4863(2) 0.3199(2) 0.0186(8) Uani 1 1 d . . . C 1
N2P N -0.0048(3) 0.3545(2) 0.4496(2) 0.0173(8) Uani 1 1 d . . . C 1
N3P N 0.1144(3) 0.4304(2) 0.5179(2) 0.0175(7) Uani 1 1 d . . . C 1
N4P N 0.1550(3) 0.5630(2) 0.3883(2) 0.0176(8) Uani 1 1 d . . . C 1
C1P C 0.1289(3) 0.6178(3) 0.2590(3) 0.0245(10) Uani 1 1 d . . . C 1
H1P H 0.144735 0.662153 0.214158 0.029 Uiso 1 1 calc R U . C 1
C2P C 0.0666(3) 0.5544(3) 0.2586(3) 0.0236(10) Uani 1 1 d . . . C 1
C3P C 0.0260(3) 0.5494(3) 0.1941(3) 0.0269(11) Uani 1 1 d . . . C 1
C4P C -0.0304(4) 0.4779(3) 0.2160(3) 0.0258(10) Uani 1 1 d . . . C 1
C5P C -0.0694(3) 0.3644(3) 0.3353(3) 0.0209(9) Uani 1 1 d . . . C 1
H5P H -0.111536 0.339104 0.312783 0.025 Uiso 1 1 calc R U . C 1
C6P C -0.0583(3) 0.3232(3) 0.4067(3) 0.0183(9) Uani 1 1 d . . . C 1
C7P C -0.1012(3) 0.2411(3) 0.4469(3) 0.0206(9) Uani 1 1 d . . . C 1
C8P C -0.0738(3) 0.2215(3) 0.5149(3) 0.0208(9) Uani 1 1 d . . . C 1
C9P C -0.0141(3) 0.2925(3) 0.5154(3) 0.0184(9) Uani 1 1 d . . . C 1
C10P C 0.0283(3) 0.2948(3) 0.5759(3) 0.0184(9) Uani 1 1 d . . . C 1
H10P H 0.013727 0.249689 0.620304 0.022 Uiso 1 1 calc R U . C 1
C11P C 0.0902(3) 0.3584(3) 0.5757(3) 0.0180(9) Uani 1 1 d . . . C 1
C12P C 0.1383(3) 0.3572(3) 0.6371(3) 0.0198(9) Uani 1 1 d . . . C 1
C13P C 0.1927(3) 0.4303(3) 0.6165(3) 0.0214(9) Uani 1 1 d . . . C 1
C14P C 0.1783(3) 0.4747(3) 0.5419(3) 0.0195(9) Uani 1 1 d . . . C 1
C15P C 0.2214(3) 0.5511(3) 0.5022(3) 0.0184(9) Uani 1 1 d . . . C 1
H15P H 0.261723 0.577441 0.525748 0.022 Uiso 1 1 calc R U . C 1
C16P C 0.2103(3) 0.5922(3) 0.4308(3) 0.0196(9) Uani 1 1 d . . . C 1
C17P C 0.2598(3) 0.6707(3) 0.3880(3) 0.0219(9) Uani 1 1 d . . . C 1
C18P C 0.2367(3) 0.6876(3) 0.3178(3) 0.0226(10) Uani 1 1 d . . . C 1
C19P C 0.1695(3) 0.6210(3) 0.3198(3) 0.0212(9) Uani 1 1 d . . . C 1
C20P C -0.0237(3) 0.4401(3) 0.2937(3) 0.0206(9) Uani 1 1 d . U . C 1
C21P C 0.0492(4) 0.6099(4) 0.1165(4) 0.0408(15) Uani 1 1 d . . . C 1
H21A H 0.054714 0.670620 0.126478 0.049 Uiso 1 1 calc R U . C 1
H21B H -0.003169 0.609643 0.091123 0.049 Uiso 1 1 calc R U . C 1
C22P C 0.1414(5) 0.5830(8) 0.0597(4) 0.074(3) Uani 1 1 d . . . C 1
H22A H 0.153394 0.624214 0.010180 0.111 Uiso 1 1 calc R U . C 1
H22B H 0.193723 0.584346 0.084029 0.111 Uiso 1 1 calc R U . C 1
H22C H 0.135835 0.523364 0.048672 0.111 Uiso 1 1 calc R U . C 1
C23P C -0.0862(4) 0.4402(4) 0.1692(3) 0.0301(11) Uani 1 1 d . . . C 1
H23A H -0.096404 0.486418 0.126464 0.036 Uiso 1 1 calc R U . C 1
H23B H -0.148906 0.422804 0.204330 0.036 Uiso 1 1 calc R U . C 1
C24P C -0.0378(5) 0.3606(5) 0.1327(4) 0.0432(15) Uani 1 1 d . . . C 1
H24A H -0.077079 0.338964 0.103083 0.065 Uiso 1 1 calc R U . C 1
H24B H 0.023753 0.377666 0.096825 0.065 Uiso 1 1 calc R U . C 1
H24C H -0.028776 0.314019 0.174731 0.065 Uiso 1 1 calc R U . C 1
C25P C -0.1616(4) 0.1891(3) 0.4144(3) 0.0271(11) Uani 1 1 d . . . C 1
H25A H -0.205617 0.229909 0.392123 0.033 Uiso 1 1 calc R U . C 1
H25B H -0.199819 0.147737 0.458301 0.033 Uiso 1 1 calc R U . C 1
C26P C -0.1041(4) 0.1366(4) 0.3501(4) 0.0392(14) Uani 1 1 d . . . C 1
H26A H -0.147053 0.104221 0.331277 0.059 Uiso 1 1 calc R U . C 1
H26B H -0.067150 0.177231 0.305795 0.059 Uiso 1 1 calc R U . C 1
H26C H -0.061348 0.095004 0.372017 0.059 Uiso 1 1 calc R U . C 1
C27P C -0.0945(3) 0.1422(3) 0.5767(3) 0.0252(10) Uani 1 1 d . . . C 1
H27A H -0.146772 0.109961 0.568803 0.030 Uiso 1 1 calc R U . C 1
H27B H -0.115847 0.161415 0.629427 0.030 Uiso 1 1 calc R U . C 1
C28P C -0.0094(4) 0.0797(3) 0.5750(4) 0.0322(12) Uani 1 1 d . . . C 1
H28A H -0.027076 0.029071 0.616613 0.048 Uiso 1 1 calc R U . C 1
H28B H 0.011263 0.059250 0.523357 0.048 Uiso 1 1 calc R U . C 1
H28C H 0.042206 0.110732 0.584015 0.048 Uiso 1 1 calc R U . C 1
C29P C 0.1322(4) 0.2856(3) 0.7062(3) 0.0268(11) Uani 1 1 d . . . C 1
H29A H 0.065762 0.267413 0.728009 0.032 Uiso 1 1 calc R U . C 1
H29B H 0.152240 0.308917 0.748126 0.032 Uiso 1 1 calc R U . C 1
C30P C 0.1944(4) 0.2045(3) 0.6834(4) 0.0353(13) Uani 1 1 d . . . C 1
H30A H 0.188126 0.159648 0.730195 0.053 Uiso 1 1 calc R U . C 1
H30B H 0.173994 0.180377 0.642691 0.053 Uiso 1 1 calc R U . C 1
H30C H 0.260469 0.221880 0.662808 0.053 Uiso 1 1 calc R U . C 1
C31P C 0.2613(3) 0.4584(3) 0.6566(3) 0.0224(10) Uani 1 1 d . . . C 1
H31A H 0.242169 0.434049 0.713466 0.027 Uiso 1 1 calc R U . C 1
H31B H 0.259312 0.523402 0.652165 0.027 Uiso 1 1 calc R U . C 1
C32P C 0.3620(4) 0.4278(4) 0.6209(4) 0.0324(12) Uani 1 1 d . . . C 1
H32A H 0.404333 0.447579 0.648925 0.049 Uiso 1 1 calc R U . C 1
H32B H 0.364674 0.363350 0.626148 0.049 Uiso 1 1 calc R U . C 1
H32C H 0.381816 0.452696 0.564853 0.049 Uiso 1 1 calc R U . C 1
C33P C 0.3257(3) 0.7201(3) 0.4170(3) 0.0255(10) Uani 1 1 d . . . C 1
H33A H 0.304101 0.714754 0.475336 0.031 Uiso 1 1 calc R U . C 1
H33B H 0.322741 0.783312 0.395340 0.031 Uiso 1 1 calc R U . C 1
C34P C 0.4274(4) 0.6873(5) 0.3935(4) 0.0397(14) Uani 1 1 d . . . C 1
H34A H 0.466897 0.721857 0.413956 0.059 Uiso 1 1 calc R U . C 1
H34B H 0.431149 0.625109 0.415775 0.059 Uiso 1 1 calc R U . C 1
H34C H 0.449800 0.693708 0.335731 0.059 Uiso 1 1 calc R U . C 1
C35P C 0.2735(4) 0.7587(3) 0.2497(3) 0.0278(11) Uani 1 1 d . . . C 1
H35A H 0.293658 0.808785 0.269975 0.033 Uiso 1 1 calc R U . C 1
H35B H 0.222052 0.780113 0.224766 0.033 Uiso 1 1 calc R U . C 1
C36P C 0.3555(5) 0.7272(4) 0.1883(4) 0.0391(14) Uani 1 1 d . . . C 1
H36A H 0.377116 0.775671 0.145240 0.059 Uiso 1 1 calc R U . C 1
H36B H 0.407187 0.707112 0.212496 0.059 Uiso 1 1 calc R U . C 1
H36C H 0.335585 0.678441 0.167289 0.059 Uiso 1 1 calc R U . C 1
C1S C 0.2710(5) 0.3800(4) -0.1156(4) 0.0388(14) Uani 1 1 d . . . D 1
H1S H 0.272459 0.440425 -0.110639 0.047 Uiso 1 1 calc R U . D 1
C2S C 0.3487(5) 0.3401(4) -0.1628(4) 0.0410(14) Uani 1 1 d . . . D 1
H2S H 0.403273 0.373903 -0.188282 0.049 Uiso 1 1 calc R U . D 1
C3S C 0.3489(5) 0.2533(4) -0.1738(4) 0.0449(15) Uani 1 1 d . . . D 1
H3S H 0.401970 0.227177 -0.206576 0.054 Uiso 1 1 calc R U . D 1
C4S C 0.2663(5) 0.2047(4) -0.1339(5) 0.0515(19) Uani 1 1 d . . . D 1
H4S H 0.263425 0.144662 -0.139942 0.062 Uiso 1 1 calc R U . D 1
C5S C 0.1901(5) 0.2444(4) -0.0864(5) 0.0509(18) Uani 1 1 d . . . D 1
H5S H 0.135032 0.211505 -0.060166 0.061 Uiso 1 1 calc R U . D 1
C6S C 0.1932(4) 0.3318(4) -0.0768(4) 0.0399(14) Uani 1 1 d . . . D 1
H6S H 0.141095 0.358106 -0.043090 0.048 Uiso 1 1 calc R U . D 1
C7S C -0.0070(7) -0.0234(7) 0.2059(6) 0.073(3) Uani 1 1 d . . . E 1
H7S H -0.047295 -0.030614 0.258069 0.088 Uiso 1 1 calc R U . E 1
C8S C -0.0209(7) 0.0500(8) 0.1509(7) 0.077(3) Uani 1 1 d . . . E 1
H8S H -0.067942 0.093821 0.165638 0.093 Uiso 1 1 calc R U . E 1
C9S C 0.0364(10) 0.0552(12) 0.0758(9) 0.135(7) Uani 1 1 d . . . E 1
H9S H 0.027346 0.102118 0.036627 0.162 Uiso 1 1 calc R U . E 1
C10S C 0.1078(10) -0.0072(13) 0.0557(9) 0.131(6) Uani 1 1 d . . . E 1
H10S H 0.149431 -0.000244 0.004086 0.157 Uiso 1 1 calc R U . E 1
C11S C 0.1187(8) -0.0784(9) 0.1095(7) 0.090(3) Uani 1 1 d . . . E 1
H11S H 0.164113 -0.123655 0.095220 0.107 Uiso 1 1 calc R U . E 1
C12S C 0.0608(8) -0.0821(7) 0.1859(8) 0.088(4) Uani 1 1 d . . . E 1
H12S H 0.070394 -0.128637 0.225253 0.105 Uiso 1 1 calc R U . E 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 N1 2.042(4) . ?
Lu1 C23A 2.337(6) . ?
Lu1 C22A 2.342(7) . ?
Lu1 C24A 2.457(6) . ?
Lu1 C21A 2.498(6) . ?
Lu1 C28A 2.562(6) . ?
Lu1 C19A 2.597(6) . ?
Lu1 C55A 2.600(5) . ?
Lu1 C20A 2.643(6) . ?
Lu1 C29A 2.743(5) . ?
Lu1 C25A 2.870(5) . ?
Lu1 Ho1 3.5517(11) . ?
Ho1 N1 2.050(4) . ?
Ho1 C8A 2.281(5) . ?
Ho1 C7A 2.356(5) . ?
Ho1 C9A 2.382(6) . ?
Ho1 C6A 2.505(6) . ?
Ho1 C13A 2.520(6) . ?
Ho1 C4A 2.553(6) . ?
Ho1 C5A 2.595(7) . ?
Ho1 C66A 2.646(5) . ?
Ho1 C14A 2.758(5) . ?
Ho1 C10A 2.794(5) . ?
Ho1 C12A 2.967(5) . ?
Ho2 N1 2.043(4) . ?
Ho2 C38A 2.293(6) . ?
Ho2 C37A 2.364(5) . ?
Ho2 C39A 2.397(5) . ?
Ho2 C43A 2.495(6) . ?
Ho2 C36A 2.582(5) . ?
Ho2 C34A 2.585(5) . ?
Ho2 C49A 2.637(5) . ?
Ho2 C35A 2.705(5) . ?
Ho2 C44A 2.718(6) . ?
Ho2 C40A 2.761(5) . ?
Ho2 C42A 2.872(6) . ?
Lu2 Ho4 3.484(4) . ?
Lu2 Ho3 3.674(4) . ?
Ho3 Ho4 3.432(3) . ?
C1A C45A 1.399(11) . ?
C1A C2A 1.436(9) . ?
C1A C5A 1.469(10) . ?
C2A C3A 1.426(10) . ?
C2A C42A 1.428(8) . ?
C3A C68A 1.409(10) . ?
C3A C4A 1.448(8) . ?
C4A C9A 1.421(11) . ?
C4A C5A 1.455(11) . ?
C5A C6A 1.425(9) . ?
C6A C67A 1.428(11) . ?
C6A C7A 1.472(10) . ?
C7A C66A 1.464(9) . ?
C7A C8A 1.472(10) . ?
C8A C13A 1.439(10) . ?
C8A C9A 1.486(9) . ?
C9A C10A 1.461(10) . ?
C10A C11A 1.423(11) . ?
C10A C73A 1.435(8) . ?
C11A C12A 1.422(9) . ?
C11A C74A 1.437(9) . ?
C12A C17A 1.417(10) . ?
C12A C13A 1.437(9) . ?
C13A C14A 1.439(8) . ?
C14A C15A 1.438(8) . ?
C14A C66A 1.440(9) . ?
C15A C59A 1.403(7) . ?
C15A C16A 1.426(7) . ?
C16A C17A 1.423(8) . ?
C16A C20A 1.452(8) . ?
C17A C18A 1.436(9) . ?
C18A C19A 1.433(10) . ?
C18A C75A 1.444(8) . ?
C19A C24A 1.444(9) . ?
C19A C20A 1.467(8) . ?
C20A C21A 1.417(9) . ?
C21A C58A 1.426(8) . ?
C21A C22A 1.473(8) . ?
C22A C55A 1.449(11) . ?
C22A C23A 1.480(9) . ?
C23A C24A 1.462(11) . ?
C23A C28A 1.475(10) . ?
C24A C25A 1.452(10) . ?
C25A C76A 1.442(11) . ?
C25A C26A 1.457(9) . ?
C26A C27A 1.408(10) . ?
C26A C78A 1.429(9) . ?
C27A C32A 1.432(10) . ?
C27A C28A 1.464(9) . ?
C28A C29A 1.426(11) . ?
C29A C30A 1.437(11) . ?
C29A C55A 1.441(9) . ?
C30A C54A 1.425(11) . ?
C30A C31A 1.442(9) . ?
C31A C32A 1.404(9) . ?
C31A C35A 1.439(10) . ?
C32A C33A 1.460(9) . ?
C33A C79A 1.408(8) . ?
C33A C34A 1.442(8) . ?
C34A C35A 1.449(8) . ?
C34A C39A 1.450(8) . ?
C35A C36A 1.423(9) . ?
C36A C37A 1.446(11) . ?
C36A C50A 1.454(9) . ?
C37A C49A 1.442(9) . ?
C37A C38A 1.479(9) . ?
C38A C43A 1.449(9) . ?
C38A C39A 1.468(8) . ?
C39A C40A 1.445(7) . ?
C40A C80A 1.439(8) . ?
C40A C41A 1.454(7) . ?
C41A C42A 1.428(8) . ?
C41A C69A 1.431(8) . ?
C42A C43A 1.456(9) . ?
C43A C44A 1.447(8) . ?
C44A C49A 1.437(11) . ?
C44A C45A 1.443(9) . ?
C45A C46A 1.424(10) . ?
C46A C47A 1.408(11) . ?
C46A C67A 1.465(9) . ?
C47A C48A 1.425(10) . ?
C47A C63A 1.440(10) . ?
C48A C51A 1.410(11) . ?
C48A C49A 1.457(10) . ?
C50A C51A 1.424(10) . ?
C50A C54A 1.433(11) . ?
C51A C52A 1.442(10) . ?
C52A C53A 1.425(11) . ?
C52A C62A 1.435(9) . ?
C53A C56A 1.405(10) . ?
C53A C54A 1.436(9) . ?
C55A C56A 1.450(10) . ?
C56A C57A 1.432(8) . ?
C57A C61A 1.429(9) . ?
C57A C58A 1.430(9) . ?
C58A C59A 1.452(7) . ?
C59A C60A 1.436(8) . ?
C60A C65A 1.426(9) . ?
C60A C61A 1.439(8) . ?
C61A C62A 1.419(9) . ?
C62A C63A 1.413(10) . ?
C63A C64A 1.434(9) . ?
C64A C67A 1.414(10) . ?
C64A C65A 1.425(9) . ?
C65A C66A 1.437(8) . ?
C68A C73A 1.423(10) . ?
C68A C69A 1.436(8) . ?
C69A C70A 1.424(9) . ?
C70A C71A 1.432(9) . ?
C70A C80A 1.441(7) . ?
C71A C77A 1.404(10) . ?
C71A C72A 1.428(8) . ?
C72A C73A 1.426(10) . ?
C72A C74A 1.429(10) . ?
C74A C75A 1.395(10) . ?
C75A C76A 1.435(9) . ?
C76A C77A 1.431(9) . ?
C77A C78A 1.430(9) . ?
C78A C79A 1.424(8) . ?
C79A C80A 1.421(8) . ?
Ni1P N2P 1.962(3) . ?
Ni1P N3P 1.968(4) . ?
Ni1P N1P 1.968(4) . ?
Ni1P N4P 1.969(3) . ?
N1P C20P 1.373(5) . ?
N1P C2P 1.386(6) . ?
N2P C9P 1.368(6) . ?
N2P C6P 1.380(5) . ?
N3P C11P 1.379(6) . ?
N3P C14P 1.382(5) . ?
N4P C19P 1.365(6) . ?
N4P C16P 1.379(6) . ?
C1P C19P 1.373(7) . ?
C1P C2P 1.378(6) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.438(7) . ?
C3P C4P 1.361(7) . ?
C3P C21P 1.505(7) . ?
C4P C20P 1.436(6) . ?
C4P C23P 1.506(6) . ?
C5P C6P 1.371(6) . ?
C5P C20P 1.383(6) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.440(6) . ?
C7P C8P 1.357(6) . ?
C7P C25P 1.503(6) . ?
C8P C9P 1.443(6) . ?
C8P C27P 1.493(6) . ?
C9P C10P 1.382(6) . ?
C10P C11P 1.375(6) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.445(6) . ?
C12P C13P 1.363(6) . ?
C12P C29P 1.501(6) . ?
C13P C14P 1.452(6) . ?
C13P C31P 1.497(6) . ?
C14P C15P 1.368(6) . ?
C15P C16P 1.371(7) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.444(6) . ?
C17P C18P 1.359(7) . ?
C17P C33P 1.502(6) . ?
C18P C19P 1.455(6) . ?
C18P C35P 1.501(6) . ?
C21P C22P 1.534(11) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.524(9) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.536(8) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.528(7) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.542(7) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.524(7) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.519(8) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.506(9) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C6S 1.361(9) . ?
C1S C2S 1.395(10) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.378(9) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.421(11) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.384(11) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.386(10) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C12S 1.318(15) . ?
C7S C8S 1.415(15) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.367(18) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.39(2) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.37(2) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.389(17) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 C23A 163.08(19) . . ?
N1 Lu1 C22A 154.6(2) . . ?
C23A Lu1 C22A 36.9(2) . . ?
N1 Lu1 C24A 141.1(2) . . ?
C23A Lu1 C24A 35.4(3) . . ?
C22A Lu1 C24A 64.1(3) . . ?
N1 Lu1 C21A 132.54(17) . . ?
C23A Lu1 C21A 64.2(2) . . ?
C22A Lu1 C21A 35.2(2) . . ?
C24A Lu1 C21A 73.9(2) . . ?
N1 Lu1 C28A 130.3(2) . . ?
C23A Lu1 C28A 34.7(2) . . ?
C22A Lu1 C28A 57.1(2) . . ?
C24A Lu1 C28A 60.3(2) . . ?
C21A Lu1 C28A 91.8(2) . . ?
N1 Lu1 C19A 126.9(2) . . ?
C23A Lu1 C19A 60.3(2) . . ?
C22A Lu1 C19A 71.1(3) . . ?
C24A Lu1 C19A 33.1(2) . . ?
C21A Lu1 C19A 59.5(2) . . ?
C28A Lu1 C19A 91.7(2) . . ?
N1 Lu1 C55A 125.5(2) . . ?
C23A Lu1 C55A 57.1(2) . . ?
C22A Lu1 C55A 33.6(3) . . ?
C24A Lu1 C55A 91.7(3) . . ?
C21A Lu1 C55A 58.4(2) . . ?
C28A Lu1 C55A 53.5(2) . . ?
C19A Lu1 C55A 104.6(2) . . ?
N1 Lu1 C20A 124.59(17) . . ?
C23A Lu1 C20A 70.4(2) . . ?
C22A Lu1 C20A 58.8(2) . . ?
C24A Lu1 C20A 59.45(19) . . ?
C21A Lu1 C20A 31.8(2) . . ?
C28A Lu1 C20A 104.8(2) . . ?
C19A Lu1 C20A 32.49(17) . . ?
C55A Lu1 C20A 88.6(2) . . ?
N1 Lu1 C29A 117.1(2) . . ?
C23A Lu1 C29A 54.9(3) . . ?
C22A Lu1 C29A 54.3(2) . . ?
C24A Lu1 C29A 88.0(2) . . ?
C21A Lu1 C29A 86.8(2) . . ?
C28A Lu1 C29A 31.0(2) . . ?
C19A Lu1 C29A 114.9(2) . . ?
C55A Lu1 C29A 31.15(19) . . ?
C20A Lu1 C29A 113.0(2) . . ?
N1 Lu1 C25A 113.86(19) . . ?
C23A Lu1 C25A 56.1(2) . . ?
C22A Lu1 C25A 91.3(2) . . ?
C24A Lu1 C25A 30.4(2) . . ?
C21A Lu1 C25A 104.0(2) . . ?
C28A Lu1 C25A 62.6(2) . . ?
C19A Lu1 C25A 52.39(18) . . ?
C55A Lu1 C25A 111.0(2) . . ?
C20A Lu1 C25A 84.37(17) . . ?
C29A Lu1 C25A 93.4(2) . . ?
N1 Lu1 Ho1 29.85(10) . . ?
C23A Lu1 Ho1 162.07(18) . . ?
C22A Lu1 Ho1 142.29(15) . . ?
C24A Lu1 Ho1 128.28(18) . . ?
C21A Lu1 Ho1 108.49(14) . . ?
C28A Lu1 Ho1 159.35(17) . . ?
C19A Lu1 Ho1 101.79(16) . . ?
C55A Lu1 Ho1 134.90(16) . . ?
C20A Lu1 Ho1 94.77(14) . . ?
C29A Lu1 Ho1 142.95(18) . . ?
C25A Lu1 Ho1 114.07(16) . . ?
N1 Ho1 C8A 162.7(2) . . ?
N1 Ho1 C7A 151.9(2) . . ?
C8A Ho1 C7A 37.0(2) . . ?
N1 Ho1 C9A 143.07(19) . . ?
C8A Ho1 C9A 37.1(2) . . ?
C7A Ho1 C9A 64.9(2) . . ?
N1 Ho1 C6A 131.4(2) . . ?
C8A Ho1 C6A 64.7(3) . . ?
C7A Ho1 C6A 35.1(2) . . ?
C9A Ho1 C6A 74.3(3) . . ?
N1 Ho1 C13A 129.08(19) . . ?
C8A Ho1 C13A 34.4(2) . . ?
C7A Ho1 C13A 57.5(2) . . ?
C9A Ho1 C13A 61.8(2) . . ?
C6A Ho1 C13A 92.1(2) . . ?
N1 Ho1 C4A 128.38(18) . . ?
C8A Ho1 C4A 62.2(2) . . ?
C7A Ho1 C4A 71.8(2) . . ?
C9A Ho1 C4A 33.2(2) . . ?
C6A Ho1 C4A 59.9(2) . . ?
C13A Ho1 C4A 93.3(2) . . ?
N1 Ho1 C5A 124.3(2) . . ?
C8A Ho1 C5A 72.4(2) . . ?
C7A Ho1 C5A 59.7(2) . . ?
C9A Ho1 C5A 60.2(3) . . ?
C6A Ho1 C5A 32.4(2) . . ?
C13A Ho1 C5A 106.6(2) . . ?
C4A Ho1 C5A 32.8(2) . . ?
N1 Ho1 C66A 122.81(18) . . ?
C8A Ho1 C66A 56.5(2) . . ?
C7A Ho1 C66A 33.4(2) . . ?
C9A Ho1 C66A 92.5(2) . . ?
C6A Ho1 C66A 57.9(2) . . ?
C13A Ho1 C66A 53.44(19) . . ?
C4A Ho1 C66A 105.19(19) . . ?
C5A Ho1 C66A 89.0(2) . . ?
N1 Ho1 C14A 114.73(17) . . ?
C8A Ho1 C14A 54.5(2) . . ?
C7A Ho1 C14A 54.3(2) . . ?
C9A Ho1 C14A 89.6(2) . . ?
C6A Ho1 C14A 86.3(2) . . ?
C13A Ho1 C14A 31.22(17) . . ?
C4A Ho1 C14A 116.27(19) . . ?
C5A Ho1 C14A 113.92(19) . . ?
C66A Ho1 C14A 30.81(18) . . ?
N1 Ho1 C10A 114.88(18) . . ?
C8A Ho1 C10A 57.6(2) . . ?
C7A Ho1 C10A 92.7(2) . . ?
C9A Ho1 C10A 31.5(2) . . ?
C6A Ho1 C10A 105.7(2) . . ?
C13A Ho1 C10A 63.46(19) . . ?
C4A Ho1 C10A 53.9(2) . . ?
C5A Ho1 C10A 86.3(2) . . ?
C66A Ho1 C10A 111.96(18) . . ?
C14A Ho1 C10A 94.54(18) . . ?
N1 Ho1 C12A 106.69(17) . . ?
C8A Ho1 C12A 56.1(2) . . ?
C7A Ho1 C12A 85.9(2) . . ?
C9A Ho1 C12A 66.5(2) . . ?
C6A Ho1 C12A 119.6(2) . . ?
C13A Ho1 C12A 28.94(18) . . ?
C4A Ho1 C12A 99.1(2) . . ?
C5A Ho1 C12A 124.7(2) . . ?
C66A Ho1 C12A 79.49(17) . . ?
C14A Ho1 C12A 50.84(16) . . ?
C10A Ho1 C12A 50.87(19) . . ?
N1 Ho2 C38A 169.4(2) . . ?
N1 Ho2 C37A 147.8(2) . . ?
C38A Ho2 C37A 37.0(2) . . ?
N1 Ho2 C39A 145.95(17) . . ?
C38A Ho2 C39A 36.39(19) . . ?
C37A Ho2 C39A 64.52(19) . . ?
N1 Ho2 C43A 134.74(18) . . ?
C38A Ho2 C43A 34.9(2) . . ?
C37A Ho2 C43A 57.8(2) . . ?
C39A Ho2 C43A 61.5(2) . . ?
N1 Ho2 C36A 126.29(19) . . ?
C38A Ho2 C36A 62.9(2) . . ?
C37A Ho2 C36A 33.6(2) . . ?
C39A Ho2 C36A 72.84(18) . . ?
C43A Ho2 C36A 90.8(2) . . ?
N1 Ho2 C34A 126.93(17) . . ?
C38A Ho2 C34A 61.1(2) . . ?
C37A Ho2 C34A 70.3(2) . . ?
C39A Ho2 C34A 33.57(19) . . ?
C43A Ho2 C34A 93.04(19) . . ?
C36A Ho2 C34A 57.91(18) . . ?
N1 Ho2 C49A 121.99(18) . . ?
C38A Ho2 C49A 56.7(2) . . ?
C37A Ho2 C49A 32.9(2) . . ?
C39A Ho2 C49A 91.95(19) . . ?
C43A Ho2 C49A 54.1(2) . . ?
C36A Ho2 C49A 56.5(2) . . ?
C34A Ho2 C49A 103.21(19) . . ?
N1 Ho2 C35A 120.24(18) . . ?
C38A Ho2 C35A 70.3(2) . . ?
C37A Ho2 C35A 57.6(2) . . ?
C39A Ho2 C35A 59.31(19) . . ?
C43A Ho2 C35A 104.9(2) . . ?
C36A Ho2 C35A 31.1(2) . . ?
C34A Ho2 C35A 31.69(17) . . ?
C49A Ho2 C35A 86.5(2) . . ?
N1 Ho2 C44A 117.52(17) . . ?
C38A Ho2 C44A 55.1(2) . . ?
C37A Ho2 C44A 54.2(2) . . ?
C39A Ho2 C44A 89.6(2) . . ?
C43A Ho2 C44A 31.9(2) . . ?
C36A Ho2 C44A 85.0(2) . . ?
C34A Ho2 C44A 115.55(19) . . ?
C49A Ho2 C44A 31.1(2) . . ?
C35A Ho2 C44A 111.7(2) . . ?
N1 Ho2 C40A 118.96(16) . . ?
C38A Ho2 C40A 58.35(18) . . ?
C37A Ho2 C40A 93.25(19) . . ?
C39A Ho2 C40A 31.55(16) . . ?
C43A Ho2 C40A 65.05(18) . . ?
C36A Ho2 C40A 104.04(17) . . ?
C34A Ho2 C40A 53.65(17) . . ?
C49A Ho2 C40A 113.42(19) . . ?
C35A Ho2 C40A 84.93(17) . . ?
C44A Ho2 C40A 96.82(19) . . ?
N1 Ho2 C42A 111.67(17) . . ?
C38A Ho2 C42A 58.1(2) . . ?
C37A Ho2 C42A 87.8(2) . . ?
C39A Ho2 C42A 67.37(18) . . ?
C43A Ho2 C42A 30.5(2) . . ?
C36A Ho2 C42A 119.9(2) . . ?
C34A Ho2 C42A 100.36(18) . . ?
C49A Ho2 C42A 81.5(2) . . ?
C35A Ho2 C42A 124.70(18) . . ?
C44A Ho2 C42A 52.5(2) . . ?
C40A Ho2 C42A 52.69(17) . . ?
Lu1 N1 Ho2 122.25(17) . . ?
Lu1 N1 Ho1 120.44(19) . . ?
Ho2 N1 Ho1 117.30(19) . . ?
Ho4 Lu2 Ho3 57.23(7) . . ?
Ho4 Ho3 Lu2 58.60(9) . . ?
Ho3 Ho4 Lu2 64.17(8) . . ?
C45A C1A C2A 121.6(6) . . ?
C45A C1A C5A 122.1(6) . . ?
C2A C1A C5A 108.0(6) . . ?
C3A C2A C42A 123.0(6) . . ?
C3A C2A C1A 108.3(6) . . ?
C42A C2A C1A 120.9(6) . . ?
C68A C3A C2A 120.1(5) . . ?
C68A C3A C4A 122.5(7) . . ?
C2A C3A C4A 109.2(6) . . ?
C9A C4A C3A 121.9(7) . . ?
C9A C4A C5A 120.9(6) . . ?
C3A C4A C5A 107.2(6) . . ?
C9A C4A Ho1 66.8(3) . . ?
C3A C4A Ho1 99.4(3) . . ?
C5A C4A Ho1 75.2(4) . . ?
C6A C5A C4A 122.6(7) . . ?
C6A C5A C1A 121.3(7) . . ?
C4A C5A C1A 107.2(5) . . ?
C6A C5A Ho1 70.3(4) . . ?
C4A C5A Ho1 72.0(4) . . ?
C1A C5A Ho1 101.2(4) . . ?
C5A C6A C67A 115.9(6) . . ?
C5A C6A C7A 117.2(7) . . ?
C67A C6A C7A 118.1(6) . . ?
C5A C6A Ho1 77.3(4) . . ?
C67A C6A Ho1 96.7(4) . . ?
C7A C6A Ho1 66.9(3) . . ?
C66A C7A C8A 106.6(6) . . ?
C66A C7A C6A 116.6(6) . . ?
C8A C7A C6A 121.4(5) . . ?
C66A C7A Ho1 84.2(3) . . ?
C8A C7A Ho1 68.7(3) . . ?
C6A C7A Ho1 78.0(3) . . ?
C13A C8A C7A 107.6(5) . . ?
C13A C8A C9A 119.0(6) . . ?
C7A C8A C9A 118.7(6) . . ?
C13A C8A Ho1 81.9(3) . . ?
C7A C8A Ho1 74.3(3) . . ?
C9A C8A Ho1 75.2(3) . . ?
C4A C9A C10A 115.2(5) . . ?
C4A C9A C8A 119.1(6) . . ?
C10A C9A C8A 114.9(6) . . ?
C4A C9A Ho1 80.0(4) . . ?
C10A C9A Ho1 90.0(3) . . ?
C8A C9A Ho1 67.7(3) . . ?
C11A C10A C73A 107.2(6) . . ?
C11A C10A C9A 123.7(5) . . ?
C73A C10A C9A 121.8(7) . . ?
C11A C10A Ho1 88.1(3) . . ?
C73A C10A Ho1 100.9(3) . . ?
C9A C10A Ho1 58.5(3) . . ?
C12A C11A C10A 121.2(6) . . ?
C12A C11A C74A 120.9(7) . . ?
C10A C11A C74A 109.0(6) . . ?
C17A C12A C11A 117.8(6) . . ?
C17A C12A C13A 118.7(5) . . ?
C11A C12A C13A 116.5(6) . . ?
C17A C12A Ho1 105.2(3) . . ?
C11A C12A Ho1 81.5(3) . . ?
C13A C12A Ho1 58.0(3) . . ?
C12A C13A C14A 117.9(6) . . ?
C12A C13A C8A 124.2(6) . . ?
C14A C13A C8A 109.3(6) . . ?
C12A C13A Ho1 93.0(3) . . ?
C14A C13A Ho1 83.5(3) . . ?
C8A C13A Ho1 63.6(3) . . ?
C15A C14A C13A 123.1(5) . . ?
C15A C14A C66A 121.9(5) . . ?
C13A C14A C66A 107.8(6) . . ?
C15A C14A Ho1 105.8(3) . . ?
C13A C14A Ho1 65.2(3) . . ?
C66A C14A Ho1 70.3(3) . . ?
C59A C15A C16A 117.3(5) . . ?
C59A C15A C14A 118.5(5) . . ?
C16A C15A C14A 117.3(5) . . ?
C17A C16A C15A 119.8(6) . . ?
C17A C16A C20A 109.9(5) . . ?
C15A C16A C20A 121.9(5) . . ?
C12A C17A C16A 122.7(5) . . ?
C12A C17A C18A 121.8(6) . . ?
C16A C17A C18A 107.0(6) . . ?
C19A C18A C17A 109.5(5) . . ?
C19A C18A C75A 122.7(6) . . ?
C17A C18A C75A 119.4(7) . . ?
C18A C19A C24A 123.0(6) . . ?
C18A C19A C20A 107.5(5) . . ?
C24A C19A C20A 121.0(6) . . ?
C18A C19A Lu1 100.1(4) . . ?
C24A C19A Lu1 68.1(3) . . ?
C20A C19A Lu1 75.4(3) . . ?
C21A C20A C16A 120.5(5) . . ?
C21A C20A C19A 122.7(5) . . ?
C16A C20A C19A 106.0(5) . . ?
C21A C20A Lu1 68.5(3) . . ?
C16A C20A Lu1 100.4(4) . . ?
C19A C20A Lu1 72.1(3) . . ?
C20A C21A C58A 117.3(5) . . ?
C20A C21A C22A 116.8(5) . . ?
C58A C21A C22A 117.9(6) . . ?
C20A C21A Lu1 79.7(4) . . ?
C58A C21A Lu1 95.9(4) . . ?
C22A C21A Lu1 66.6(3) . . ?
C55A C22A C21A 116.7(6) . . ?
C55A C22A C23A 108.1(6) . . ?
C21A C22A C23A 121.2(6) . . ?
C55A C22A Lu1 83.0(4) . . ?
C21A C22A Lu1 78.2(4) . . ?
C23A C22A Lu1 71.4(4) . . ?
C24A C23A C28A 118.3(6) . . ?
C24A C23A C22A 120.1(5) . . ?
C28A C23A C22A 105.5(6) . . ?
C24A C23A Lu1 76.8(4) . . ?
C28A C23A Lu1 81.1(4) . . ?
C22A C23A Lu1 71.7(3) . . ?
C19A C24A C25A 113.7(6) . . ?
C19A C24A C23A 117.7(6) . . ?
C25A C24A C23A 117.5(6) . . ?
C19A C24A Lu1 78.8(3) . . ?
C25A C24A Lu1 90.7(4) . . ?
C23A C24A Lu1 67.8(3) . . ?
C76A C25A C24A 123.3(6) . . ?
C76A C25A C26A 106.3(6) . . ?
C24A C25A C26A 122.7(7) . . ?
C76A C25A Lu1 100.5(3) . . ?
C24A C25A Lu1 58.9(3) . . ?
C26A C25A Lu1 87.6(3) . . ?
C27A C26A C78A 121.2(6) . . ?
C27A C26A C25A 120.7(6) . . ?
C78A C26A C25A 108.5(6) . . ?
C26A C27A C32A 118.4(6) . . ?
C26A C27A C28A 117.7(6) . . ?
C32A C27A C28A 117.3(6) . . ?
C29A C28A C27A 118.2(7) . . ?
C29A C28A C23A 109.5(6) . . ?
C27A C28A C23A 122.7(6) . . ?
C29A C28A Lu1 81.5(3) . . ?
C27A C28A Lu1 92.5(4) . . ?
C23A C28A Lu1 64.3(3) . . ?
C28A C29A C30A 122.7(6) . . ?
C28A C29A C55A 108.3(6) . . ?
C30A C29A C55A 121.5(7) . . ?
C28A C29A Lu1 67.5(3) . . ?
C30A C29A Lu1 104.4(4) . . ?
C55A C29A Lu1 68.9(3) . . ?
C54A C30A C29A 118.8(6) . . ?
C54A C30A C31A 115.5(7) . . ?
C29A C30A C31A 118.8(6) . . ?
C32A C31A C35A 110.2(5) . . ?
C32A C31A C30A 118.3(6) . . ?
C35A C31A C30A 122.7(6) . . ?
C31A C32A C27A 124.3(6) . . ?
C31A C32A C33A 106.4(6) . . ?
C27A C32A C33A 120.1(5) . . ?
C79A C33A C34A 122.3(5) . . ?
C79A C33A C32A 120.5(5) . . ?
C34A C33A C32A 109.2(5) . . ?
C33A C34A C35A 106.4(5) . . ?
C33A C34A C39A 123.1(5) . . ?
C35A C34A C39A 122.3(5) . . ?
C33A C34A Ho2 99.8(3) . . ?
C35A C34A Ho2 78.7(3) . . ?
C39A C34A Ho2 66.1(3) . . ?
C36A C35A C31A 121.6(6) . . ?
C36A C35A C34A 121.1(6) . . ?
C31A C35A C34A 107.8(5) . . ?
C36A C35A Ho2 69.7(3) . . ?
C31A C35A Ho2 103.3(3) . . ?
C34A C35A Ho2 69.6(3) . . ?
C35A C36A C37A 118.0(5) . . ?
C35A C36A C50A 115.8(7) . . ?
C37A C36A C50A 118.7(6) . . ?
C35A C36A Ho2 79.2(3) . . ?
C37A C36A Ho2 64.9(3) . . ?
C50A C36A Ho2 99.6(3) . . ?
C49A C37A C36A 117.6(6) . . ?
C49A C37A C38A 107.8(6) . . ?
C36A C37A C38A 121.9(6) . . ?
C49A C37A Ho2 84.0(3) . . ?
C36A C37A Ho2 81.5(3) . . ?
C38A C37A Ho2 68.9(3) . . ?
C43A C38A C39A 118.3(5) . . ?
C43A C38A C37A 106.8(5) . . ?
C39A C38A C37A 119.2(6) . . ?
C43A C38A Ho2 80.2(3) . . ?
C39A C38A Ho2 75.7(3) . . ?
C37A C38A Ho2 74.1(3) . . ?
C40A C39A C34A 113.2(5) . . ?
C40A C39A C38A 118.0(5) . . ?
C34A C39A C38A 117.3(5) . . ?
C40A C39A Ho2 88.2(3) . . ?
C34A C39A Ho2 80.4(3) . . ?
C38A C39A Ho2 67.9(3) . . ?
C80A C40A C39A 122.9(5) . . ?
C80A C40A C41A 106.6(5) . . ?
C39A C40A C41A 122.1(5) . . ?
C80A C40A Ho2 99.4(3) . . ?
C39A C40A Ho2 60.2(3) . . ?
C41A C40A Ho2 85.6(3) . . ?
C42A C41A C69A 120.7(5) . . ?
C42A C41A C40A 120.5(5) . . ?
C69A C41A C40A 108.7(5) . . ?
C41A C42A C2A 116.6(6) . . ?
C41A C42A C43A 117.2(5) . . ?
C2A C42A C43A 119.3(6) . . ?
C41A C42A Ho2 81.8(3) . . ?
C2A C42A Ho2 102.7(4) . . ?
C43A C42A Ho2 60.3(3) . . ?
C44A C43A C38A 108.5(6) . . ?
C44A C43A C42A 117.2(5) . . ?
C38A C43A C42A 123.5(5) . . ?
C44A C43A Ho2 82.6(4) . . ?
C38A C43A Ho2 64.9(3) . . ?
C42A C43A Ho2 89.3(3) . . ?
C49A C44A C45A 120.3(6) . . ?
C49A C44A C43A 108.4(5) . . ?
C45A C44A C43A 123.1(6) . . ?
C49A C44A Ho2 71.4(3) . . ?
C45A C44A Ho2 103.0(4) . . ?
C43A C44A Ho2 65.5(3) . . ?
C1A C45A C46A 117.7(6) . . ?
C1A C45A C44A 117.5(6) . . ?
C46A C45A C44A 118.5(7) . . ?
C47A C46A C45A 121.1(6) . . ?
C47A C46A C67A 109.3(7) . . ?
C45A C46A C67A 120.2(7) . . ?
C46A C47A C48A 121.8(6) . . ?
C46A C47A C63A 107.4(6) . . ?
C48A C47A C63A 121.3(7) . . ?
C51A C48A C47A 118.7(7) . . ?
C51A C48A C49A 117.1(6) . . ?
C47A C48A C49A 117.8(7) . . ?
C44A C49A C37A 108.4(5) . . ?
C44A C49A C48A 120.0(6) . . ?
C37A C49A C48A 123.3(7) . . ?
C44A C49A Ho2 77.6(3) . . ?
C37A C49A Ho2 63.1(3) . . ?
C48A C49A Ho2 99.3(4) . . ?
C51A C50A C54A 107.7(6) . . ?
C51A C50A C36A 121.4(7) . . ?
C54A C50A C36A 122.1(6) . . ?
C48A C51A C50A 121.3(6) . . ?
C48A C51A C52A 120.5(6) . . ?
C50A C51A C52A 108.3(7) . . ?
C53A C52A C62A 122.1(6) . . ?
C53A C52A C51A 107.9(6) . . ?
C62A C52A C51A 120.3(7) . . ?
C56A C53A C52A 121.2(6) . . ?
C56A C53A C54A 121.8(7) . . ?
C52A C53A C54A 107.8(7) . . ?
C30A C54A C50A 122.1(6) . . ?
C30A C54A C53A 119.7(7) . . ?
C50A C54A C53A 108.3(7) . . ?
C29A C55A C22A 108.6(6) . . ?
C29A C55A C56A 118.4(7) . . ?
C22A C55A C56A 124.5(5) . . ?
C29A C55A Lu1 79.9(3) . . ?
C22A C55A Lu1 63.4(3) . . ?
C56A C55A Lu1 96.7(4) . . ?
C53A C56A C57A 117.2(7) . . ?
C53A C56A C55A 119.5(6) . . ?
C57A C56A C55A 116.6(6) . . ?
C61A C57A C58A 108.9(5) . . ?
C61A C57A C56A 121.7(6) . . ?
C58A C57A C56A 119.9(6) . . ?
C21A C58A C57A 123.8(5) . . ?
C21A C58A C59A 121.7(5) . . ?
C57A C58A C59A 106.7(5) . . ?
C15A C59A C60A 120.1(5) . . ?
C15A C59A C58A 121.0(5) . . ?
C60A C59A C58A 109.0(5) . . ?
C65A C60A C59A 122.1(5) . . ?
C65A C60A C61A 121.5(5) . . ?
C59A C60A C61A 106.9(5) . . ?
C62A C61A C57A 121.2(6) . . ?
C62A C61A C60A 120.7(6) . . ?
C57A C61A C60A 108.6(5) . . ?
C63A C62A C61A 117.6(6) . . ?
C63A C62A C52A 119.1(6) . . ?
C61A C62A C52A 116.4(6) . . ?
C62A C63A C64A 121.9(5) . . ?
C62A C63A C47A 119.8(6) . . ?
C64A C63A C47A 108.0(6) . . ?
C67A C64A C65A 120.2(6) . . ?
C67A C64A C63A 109.2(6) . . ?
C65A C64A C63A 120.8(6) . . ?
C64A C65A C60A 117.2(5) . . ?
C64A C65A C66A 117.7(6) . . ?
C60A C65A C66A 118.1(5) . . ?
C65A C66A C14A 118.9(5) . . ?
C65A C66A C7A 123.4(6) . . ?
C14A C66A C7A 108.7(5) . . ?
C65A C66A Ho1 97.7(3) . . ?
C14A C66A Ho1 78.9(3) . . ?
C7A C66A Ho1 62.4(3) . . ?
C64A C67A C6A 123.5(6) . . ?
C64A C67A C46A 106.2(7) . . ?
C6A C67A C46A 122.7(6) . . ?
C3A C68A C73A 116.6(6) . . ?
C3A C68A C69A 117.9(6) . . ?
C73A C68A C69A 117.9(6) . . ?
C70A C69A C41A 108.0(5) . . ?
C70A C69A C68A 120.9(6) . . ?
C41A C69A C68A 121.5(6) . . ?
C69A C70A C71A 121.5(5) . . ?
C69A C70A C80A 108.4(5) . . ?
C71A C70A C80A 121.1(6) . . ?
C77A C71A C72A 118.9(6) . . ?
C77A C71A C70A 117.7(5) . . ?
C72A C71A C70A 116.6(6) . . ?
C73A C72A C71A 122.3(6) . . ?
C73A C72A C74A 108.4(5) . . ?
C71A C72A C74A 120.0(7) . . ?
C68A C73A C72A 120.4(5) . . ?
C68A C73A C10A 121.8(6) . . ?
C72A C73A C10A 108.3(6) . . ?
C75A C74A C72A 121.2(6) . . ?
C75A C74A C11A 121.3(6) . . ?
C72A C74A C11A 107.0(6) . . ?
C74A C75A C76A 119.0(6) . . ?
C74A C75A C18A 118.7(6) . . ?
C76A C75A C18A 115.1(6) . . ?
C77A C76A C75A 119.6(7) . . ?
C77A C76A C25A 108.9(6) . . ?
C75A C76A C25A 121.9(6) . . ?
C71A C77A C78A 121.9(5) . . ?
C71A C77A C76A 121.0(6) . . ?
C78A C77A C76A 108.1(6) . . ?
C79A C78A C26A 121.1(5) . . ?
C79A C78A C77A 120.5(6) . . ?
C26A C78A C77A 108.1(5) . . ?
C33A C79A C80A 116.0(5) . . ?
C33A C79A C78A 118.5(6) . . ?
C80A C79A C78A 118.4(5) . . ?
C79A C80A C40A 122.4(5) . . ?
C79A C80A C70A 120.2(5) . . ?
C40A C80A C70A 108.4(5) . . ?
N2P Ni1P N3P 89.99(15) . . ?
N2P Ni1P N1P 89.89(15) . . ?
N3P Ni1P N1P 177.78(17) . . ?
N2P Ni1P N4P 178.06(17) . . ?
N3P Ni1P N4P 89.94(15) . . ?
N1P Ni1P N4P 90.11(15) . . ?
C20P N1P C2P 104.2(4) . . ?
C20P N1P Ni1P 128.1(3) . . ?
C2P N1P Ni1P 127.7(3) . . ?
C9P N2P C6P 104.2(3) . . ?
C9P N2P Ni1P 127.7(3) . . ?
C6P N2P Ni1P 127.9(3) . . ?
C11P N3P C14P 104.4(3) . . ?
C11P N3P Ni1P 127.8(3) . . ?
C14P N3P Ni1P 127.6(3) . . ?
C19P N4P C16P 105.2(3) . . ?
C19P N4P Ni1P 127.4(3) . . ?
C16P N4P Ni1P 127.4(3) . . ?
C19P C1P C2P 124.4(4) . . ?
C19P C1P H1P 117.8 . . ?
C2P C1P H1P 117.8 . . ?
C1P C2P N1P 124.5(4) . . ?
C1P C2P C3P 124.5(4) . . ?
N1P C2P C3P 111.0(4) . . ?
C4P C3P C2P 106.7(4) . . ?
C4P C3P C21P 128.5(5) . . ?
C2P C3P C21P 124.6(4) . . ?
C3P C4P C20P 106.3(4) . . ?
C3P C4P C23P 128.8(5) . . ?
C20P C4P C23P 124.8(4) . . ?
C6P C5P C20P 124.6(4) . . ?
C6P C5P H5P 117.7 . . ?
C20P C5P H5P 117.7 . . ?
C5P C6P N2P 124.8(4) . . ?
C5P C6P C7P 124.1(4) . . ?
N2P C6P C7P 111.1(4) . . ?
C8P C7P C6P 106.9(4) . . ?
C8P C7P C25P 129.1(4) . . ?
C6P C7P C25P 124.0(4) . . ?
C7P C8P C9P 105.9(4) . . ?
C7P C8P C27P 129.2(4) . . ?
C9P C8P C27P 124.9(4) . . ?
N2P C9P C10P 125.6(4) . . ?
N2P C9P C8P 111.9(4) . . ?
C10P C9P C8P 122.5(4) . . ?
C11P C10P C9P 123.9(4) . . ?
C11P C10P H10P 118.1 . . ?
C9P C10P H10P 118.1 . . ?
C10P C11P N3P 124.9(4) . . ?
C10P C11P C12P 123.4(4) . . ?
N3P C11P C12P 111.7(4) . . ?
C13P C12P C11P 106.2(4) . . ?
C13P C12P C29P 128.3(4) . . ?
C11P C12P C29P 125.4(4) . . ?
C12P C13P C14P 106.6(4) . . ?
C12P C13P C31P 128.6(4) . . ?
C14P C13P C31P 124.5(4) . . ?
C15P C14P N3P 125.1(4) . . ?
C15P C14P C13P 123.9(4) . . ?
N3P C14P C13P 111.0(4) . . ?
C14P C15P C16P 124.3(4) . . ?
C14P C15P H15P 117.8 . . ?
C16P C15P H15P 117.8 . . ?
C15P C16P N4P 125.5(4) . . ?
C15P C16P C17P 123.5(4) . . ?
N4P C16P C17P 110.9(4) . . ?
C18P C17P C16P 106.5(4) . . ?
C18P C17P C33P 128.3(4) . . ?
C16P C17P C33P 125.1(4) . . ?
C17P C18P C19P 106.3(4) . . ?
C17P C18P C35P 128.0(4) . . ?
C19P C18P C35P 125.7(4) . . ?
N4P C19P C1P 125.9(4) . . ?
N4P C19P C18P 110.9(4) . . ?
C1P C19P C18P 123.2(4) . . ?
N1P C20P C5P 124.6(4) . . ?
N1P C20P C4P 111.8(4) . . ?
C5P C20P C4P 123.6(4) . . ?
C3P C21P C22P 112.5(5) . . ?
C3P C21P H21A 109.1 . . ?
C22P C21P H21A 109.1 . . ?
C3P C21P H21B 109.1 . . ?
C22P C21P H21B 109.1 . . ?
H21A C21P H21B 107.8 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C4P C23P C24P 113.0(4) . . ?
C4P C23P H23A 109.0 . . ?
C24P C23P H23A 109.0 . . ?
C4P C23P H23B 109.0 . . ?
C24P C23P H23B 109.0 . . ?
H23A C23P H23B 107.8 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 113.2(4) . . ?
C7P C25P H25A 108.9 . . ?
C26P C25P H25A 108.9 . . ?
C7P C25P H25B 108.9 . . ?
C26P C25P H25B 108.9 . . ?
H25A C25P H25B 107.7 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 113.1(4) . . ?
C8P C27P H27A 109.0 . . ?
C28P C27P H27A 109.0 . . ?
C8P C27P H27B 109.0 . . ?
C28P C27P H27B 109.0 . . ?
H27A C27P H27B 107.8 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 112.4(5) . . ?
C12P C29P H29A 109.1 . . ?
C30P C29P H29A 109.1 . . ?
C12P C29P H29B 109.1 . . ?
C30P C29P H29B 109.1 . . ?
H29A C29P H29B 107.9 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 112.3(4) . . ?
C13P C31P H31A 109.1 . . ?
C32P C31P H31A 109.1 . . ?
C13P C31P H31B 109.1 . . ?
C32P C31P H31B 109.1 . . ?
H31A C31P H31B 107.9 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 113.2(4) . . ?
C17P C33P H33A 108.9 . . ?
C34P C33P H33A 108.9 . . ?
C17P C33P H33B 108.9 . . ?
C34P C33P H33B 108.9 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 112.4(4) . . ?
C18P C35P H35A 109.1 . . ?
C36P C35P H35A 109.1 . . ?
C18P C35P H35B 109.1 . . ?
C36P C35P H35B 109.1 . . ?
H35A C35P H35B 107.9 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C6S C1S C2S 119.7(6) . . ?
C6S C1S H1S 120.2 . . ?
C2S C1S H1S 120.2 . . ?
C3S C2S C1S 122.3(6) . . ?
C3S C2S H2S 118.9 . . ?
C1S C2S H2S 118.9 . . ?
C2S C3S C4S 117.2(7) . . ?
C2S C3S H3S 121.4 . . ?
C4S C3S H3S 121.4 . . ?
C5S C4S C3S 120.2(6) . . ?
C5S C4S H4S 119.9 . . ?
C3S C4S H4S 119.9 . . ?
C4S C5S C6S 120.7(6) . . ?
C4S C5S H5S 119.7 . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S C5S 120.0(7) . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C12S C7S C8S 121.2(10) . . ?
C12S C7S H7S 119.4 . . ?
C8S C7S H7S 119.4 . . ?
C9S C8S C7S 117.0(11) . . ?
C9S C8S H8S 121.5 . . ?
C7S C8S H8S 121.5 . . ?
C8S C9S C10S 121.1(13) . . ?
C8S C9S H9S 119.5 . . ?
C10S C9S H9S 119.5 . . ?
C11S C10S C9S 120.7(14) . . ?
C11S C10S H10S 119.6 . . ?
C9S C10S H10S 119.6 . . ?
C10S C11S C12S 117.4(13) . . ?
C10S C11S H11S 121.3 . . ?
C12S C11S H11S 121.3 . . ?
C7S C12S C11S 122.4(11) . . ?
C7S C12S H12S 118.8 . . ?
C11S C12S H12S 118.8 . . ?

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
C45A C1A C2A C3A -146.8(6) . . . . ?
C5A C1A C2A C3A 1.9(7) . . . . ?
C45A C1A C2A C42A 3.1(10) . . . . ?
C5A C1A C2A C42A 151.9(6) . . . . ?
C42A C2A C3A C68A -2.5(9) . . . . ?
C1A C2A C3A C68A 146.8(6) . . . . ?
C42A C2A C3A C4A -151.8(6) . . . . ?
C1A C2A C3A C4A -2.6(7) . . . . ?
C68A C3A C4A C9A -0.5(9) . . . . ?
C2A C3A C4A C9A 148.0(6) . . . . ?
C68A C3A C4A C5A -146.2(6) . . . . ?
C2A C3A C4A C5A 2.2(7) . . . . ?
C68A C3A C4A Ho1 -68.9(6) . . . . ?
C2A C3A C4A Ho1 79.5(5) . . . . ?
C9A C4A C5A C6A 0.4(9) . . . . ?
C3A C4A C5A C6A 146.5(6) . . . . ?
Ho1 C4A C5A C6A 51.1(5) . . . . ?
C9A C4A C5A C1A -147.2(6) . . . . ?
C3A C4A C5A C1A -1.1(7) . . . . ?
Ho1 C4A C5A C1A -96.5(5) . . . . ?
C9A C4A C5A Ho1 -50.7(5) . . . . ?
C3A C4A C5A Ho1 95.5(4) . . . . ?
C45A C1A C5A C6A 0.0(10) . . . . ?
C2A C1A C5A C6A -148.6(6) . . . . ?
C45A C1A C5A C4A 148.0(6) . . . . ?
C2A C1A C5A C4A -0.5(7) . . . . ?
C45A C1A C5A Ho1 73.6(6) . . . . ?
C2A C1A C5A Ho1 -74.9(5) . . . . ?
C4A C5A C6A C67A -143.1(6) . . . . ?
C1A C5A C6A C67A 0.0(9) . . . . ?
Ho1 C5A C6A C67A -91.4(5) . . . . ?
C4A C5A C6A C7A 3.7(8) . . . . ?
C1A C5A C6A C7A 146.8(6) . . . . ?
Ho1 C5A C6A C7A 55.5(4) . . . . ?
C4A C5A C6A Ho1 -51.8(5) . . . . ?
C1A C5A C6A Ho1 91.4(6) . . . . ?
C5A C6A C7A C66A -138.1(6) . . . . ?
C67A C6A C7A C66A 8.0(7) . . . . ?
Ho1 C6A C7A C66A -77.2(4) . . . . ?
C5A C6A C7A C8A -5.2(8) . . . . ?
C67A C6A C7A C8A 140.9(6) . . . . ?
Ho1 C6A C7A C8A 55.7(5) . . . . ?
C5A C6A C7A Ho1 -60.9(5) . . . . ?
C67A C6A C7A Ho1 85.2(5) . . . . ?
C66A C7A C8A C13A 0.8(6) . . . . ?
C6A C7A C8A C13A -136.1(5) . . . . ?
Ho1 C7A C8A C13A -76.0(4) . . . . ?
C66A C7A C8A C9A 139.6(5) . . . . ?
C6A C7A C8A C9A 2.8(8) . . . . ?
Ho1 C7A C8A C9A 62.8(4) . . . . ?
C66A C7A C8A Ho1 76.8(4) . . . . ?
C6A C7A C8A Ho1 -60.1(5) . . . . ?
C3A C4A C9A C10A -1.5(8) . . . . ?
C5A C4A C9A C10A 139.7(6) . . . . ?
Ho1 C4A C9A C10A 85.2(5) . . . . ?
C3A C4A C9A C8A -144.2(6) . . . . ?
C5A C4A C9A C8A -3.0(8) . . . . ?
Ho1 C4A C9A C8A -57.4(4) . . . . ?
C3A C4A C9A Ho1 -86.7(5) . . . . ?
C5A C4A C9A Ho1 54.5(5) . . . . ?
C13A C8A C9A C4A 135.5(6) . . . . ?
C7A C8A C9A C4A 1.4(8) . . . . ?
Ho1 C8A C9A C4A 63.7(5) . . . . ?
C13A C8A C9A C10A -7.2(8) . . . . ?
C7A C8A C9A C10A -141.4(5) . . . . ?
Ho1 C8A C9A C10A -79.0(4) . . . . ?
C13A C8A C9A Ho1 71.8(5) . . . . ?
C7A C8A C9A Ho1 -62.4(4) . . . . ?
C4A C9A C10A C11A -141.9(6) . . . . ?
C8A C9A C10A C11A 2.3(8) . . . . ?
Ho1 C9A C10A C11A -63.0(5) . . . . ?
C4A C9A C10A C73A 4.2(8) . . . . ?
C8A C9A C10A C73A 148.5(5) . . . . ?
Ho1 C9A C10A C73A 83.2(5) . . . . ?
C4A C9A C10A Ho1 -78.9(5) . . . . ?
C8A C9A C10A Ho1 65.3(4) . . . . ?
C73A C10A C11A C12A -146.3(5) . . . . ?
C9A C10A C11A C12A 4.0(8) . . . . ?
Ho1 C10A C11A C12A -45.5(5) . . . . ?
C73A C10A C11A C74A 1.3(6) . . . . ?
C9A C10A C11A C74A 151.6(5) . . . . ?
Ho1 C10A C11A C74A 102.1(4) . . . . ?
C10A C11A C12A C17A 145.5(5) . . . . ?
C74A C11A C12A C17A 1.6(7) . . . . ?
C10A C11A C12A C13A -4.9(7) . . . . ?
C74A C11A C12A C13A -148.8(5) . . . . ?
C10A C11A C12A Ho1 42.8(4) . . . . ?
C74A C11A C12A Ho1 -101.1(5) . . . . ?
C17A C12A C13A C14A -6.2(7) . . . . ?
C11A C12A C13A C14A 143.9(5) . . . . ?
Ho1 C12A C13A C14A 84.3(4) . . . . ?
C17A C12A C13A C8A -150.5(5) . . . . ?
C11A C12A C13A C8A -0.4(7) . . . . ?
Ho1 C12A C13A C8A -59.9(5) . . . . ?
C17A C12A C13A Ho1 -90.5(5) . . . . ?
C11A C12A C13A Ho1 59.6(4) . . . . ?
C7A C8A C13A C12A 145.3(5) . . . . ?
C9A C8A C13A C12A 6.6(8) . . . . ?
Ho1 C8A C13A C12A 74.6(5) . . . . ?
C7A C8A C13A C14A -1.5(6) . . . . ?
C9A C8A C13A C14A -140.2(5) . . . . ?
Ho1 C8A C13A C14A -72.2(4) . . . . ?
C7A C8A C13A Ho1 70.6(4) . . . . ?
C9A C8A C13A Ho1 -68.0(5) . . . . ?
C12A C13A C14A C15A 3.2(8) . . . . ?
C8A C13A C14A C15A 152.4(5) . . . . ?
Ho1 C13A C14A C15A 93.2(5) . . . . ?
C12A C13A C14A C66A -147.5(5) . . . . ?
C8A C13A C14A C66A 1.7(6) . . . . ?
Ho1 C13A C14A C66A -57.5(4) . . . . ?
C12A C13A C14A Ho1 -90.0(4) . . . . ?
C8A C13A C14A Ho1 59.1(3) . . . . ?
C13A C14A C15A C59A -148.3(5) . . . . ?
C66A C14A C15A C59A -1.6(7) . . . . ?
Ho1 C14A C15A C59A -77.9(5) . . . . ?
C13A C14A C15A C16A 2.1(7) . . . . ?
C66A C14A C15A C16A 148.8(5) . . . . ?
Ho1 C14A C15A C16A 72.5(5) . . . . ?
C59A C15A C16A C17A 146.5(5) . . . . ?
C14A C15A C16A C17A -4.3(7) . . . . ?
C59A C15A C16A C20A 1.4(8) . . . . ?
C14A C15A C16A C20A -149.3(5) . . . . ?
C11A C12A C17A C16A -145.5(5) . . . . ?
C13A C12A C17A C16A 4.3(8) . . . . ?
Ho1 C12A C17A C16A -57.2(6) . . . . ?
C11A C12A C17A C18A -1.5(7) . . . . ?
C13A C12A C17A C18A 148.2(5) . . . . ?
Ho1 C12A C17A C18A 86.7(5) . . . . ?
C15A C16A C17A C12A 1.2(8) . . . . ?
C20A C16A C17A C12A 150.0(5) . . . . ?
C15A C16A C17A C18A -147.3(5) . . . . ?
C20A C16A C17A C18A 1.6(6) . . . . ?
C12A C17A C18A C19A -150.3(5) . . . . ?
C16A C17A C18A C19A -1.5(6) . . . . ?
C12A C17A C18A C75A -1.2(7) . . . . ?
C16A C17A C18A C75A 147.6(5) . . . . ?
C17A C18A C19A C24A 148.9(5) . . . . ?
C75A C18A C19A C24A 1.1(9) . . . . ?
C17A C18A C19A C20A 0.8(6) . . . . ?
C75A C18A C19A C20A -147.0(5) . . . . ?
C17A C18A C19A Lu1 78.6(5) . . . . ?
C75A C18A C19A Lu1 -69.3(5) . . . . ?
C17A C16A C20A C21A -146.3(5) . . . . ?
C15A C16A C20A C21A 1.8(9) . . . . ?
C17A C16A C20A C19A -1.1(6) . . . . ?
C15A C16A C20A C19A 147.0(5) . . . . ?
C17A C16A C20A Lu1 -75.3(5) . . . . ?
C15A C16A C20A Lu1 72.8(5) . . . . ?
C18A C19A C20A C21A 144.4(6) . . . . ?
C24A C19A C20A C21A -4.5(9) . . . . ?
Lu1 C19A C20A C21A 48.2(6) . . . . ?
C18A C19A C20A C16A 0.2(6) . . . . ?
C24A C19A C20A C16A -148.7(6) . . . . ?
Lu1 C19A C20A C16A -96.0(4) . . . . ?
C18A C19A C20A Lu1 96.2(4) . . . . ?
C24A C19A C20A Lu1 -52.7(5) . . . . ?
C16A C20A C21A C58A -1.8(8) . . . . ?
C19A C20A C21A C58A -141.1(6) . . . . ?
Lu1 C20A C21A C58A -91.4(5) . . . . ?
C16A C20A C21A C22A 146.6(6) . . . . ?
C19A C20A C21A C22A 7.2(9) . . . . ?
Lu1 C20A C21A C22A 57.0(5) . . . . ?
C16A C20A C21A Lu1 89.6(5) . . . . ?
C19A C20A C21A Lu1 -49.7(6) . . . . ?
C20A C21A C22A C55A -139.9(6) . . . . ?
C58A C21A C22A C55A 8.2(9) . . . . ?
Lu1 C21A C22A C55A -75.9(5) . . . . ?
C20A C21A C22A C23A -4.6(9) . . . . ?
C58A C21A C22A C23A 143.6(6) . . . . ?
Lu1 C21A C22A C23A 59.5(6) . . . . ?
C20A C21A C22A Lu1 -64.0(5) . . . . ?
C58A C21A C22A Lu1 84.1(5) . . . . ?
C55A C22A C23A C24A 137.8(6) . . . . ?
C21A C22A C23A C24A -0.9(10) . . . . ?
Lu1 C22A C23A C24A 62.0(6) . . . . ?
C55A C22A C23A C28A 1.0(7) . . . . ?
C21A C22A C23A C28A -137.7(7) . . . . ?
Lu1 C22A C23A C28A -74.9(5) . . . . ?
C55A C22A C23A Lu1 75.8(5) . . . . ?
C21A C22A C23A Lu1 -62.8(6) . . . . ?
C18A C19A C24A C25A -2.1(8) . . . . ?
C20A C19A C24A C25A 141.9(6) . . . . ?
Lu1 C19A C24A C25A 85.8(5) . . . . ?
C18A C19A C24A C23A -145.3(6) . . . . ?
C20A C19A C24A C23A -1.3(9) . . . . ?
Lu1 C19A C24A C23A -57.4(5) . . . . ?
C18A C19A C24A Lu1 -87.9(5) . . . . ?
C20A C19A C24A Lu1 56.1(6) . . . . ?
C28A C23A C24A C19A 135.3(6) . . . . ?
C22A C23A C24A C19A 3.8(9) . . . . ?
Lu1 C23A C24A C19A 63.2(5) . . . . ?
C28A C23A C24A C25A -6.5(8) . . . . ?
C22A C23A C24A C25A -138.1(6) . . . . ?
Lu1 C23A C24A C25A -78.6(5) . . . . ?
C28A C23A C24A Lu1 72.1(5) . . . . ?
C22A C23A C24A Lu1 -59.4(6) . . . . ?
C19A C24A C25A C76A 3.7(8) . . . . ?
C23A C24A C25A C76A 147.0(6) . . . . ?
Lu1 C24A C25A C76A 81.8(6) . . . . ?
C19A C24A C25A C26A -141.6(6) . . . . ?
C23A C24A C25A C26A 1.7(9) . . . . ?
Lu1 C24A C25A C26A -63.5(6) . . . . ?
C19A C24A C25A Lu1 -78.1(4) . . . . ?
C23A C24A C25A Lu1 65.2(5) . . . . ?
C76A C25A C26A C27A -145.6(5) . . . . ?
C24A C25A C26A C27A 4.7(9) . . . . ?
Lu1 C25A C26A C27A -45.4(6) . . . . ?
C76A C25A C26A C78A 0.9(6) . . . . ?
C24A C25A C26A C78A 151.2(5) . . . . ?
Lu1 C25A C26A C78A 101.1(4) . . . . ?
C78A C26A C27A C32A 2.7(7) . . . . ?
C25A C26A C27A C32A 144.9(6) . . . . ?
C78A C26A C27A C28A -147.9(5) . . . . ?
C25A C26A C27A C28A -5.7(8) . . . . ?
C26A C27A C28A C29A 143.0(6) . . . . ?
C32A C27A C28A C29A -7.9(8) . . . . ?
C26A C27A C28A C23A 0.6(9) . . . . ?
C32A C27A C28A C23A -150.4(6) . . . . ?
C26A C27A C28A Lu1 61.3(5) . . . . ?
C32A C27A C28A Lu1 -89.6(5) . . . . ?
C24A C23A C28A C29A -139.6(6) . . . . ?
C22A C23A C28A C29A -1.8(7) . . . . ?
Lu1 C23A C28A C29A -69.9(5) . . . . ?
C24A C23A C28A C27A 5.7(9) . . . . ?
C22A C23A C28A C27A 143.5(6) . . . . ?
Lu1 C23A C28A C27A 75.4(6) . . . . ?
C24A C23A C28A Lu1 -69.7(5) . . . . ?
C22A C23A C28A Lu1 68.1(4) . . . . ?
C27A C28A C29A C30A 4.9(8) . . . . ?
C23A C28A C29A C30A 151.9(6) . . . . ?
Lu1 C28A C29A C30A 93.1(5) . . . . ?
C27A C28A C29A C55A -145.1(6) . . . . ?
C23A C28A C29A C55A 2.0(7) . . . . ?
Lu1 C28A C29A C55A -56.9(5) . . . . ?
C27A C28A C29A Lu1 -88.2(5) . . . . ?
C23A C28A C29A Lu1 58.8(4) . . . . ?
C28A C29A C30A C54A -149.0(6) . . . . ?
C55A C29A C30A C54A -2.8(8) . . . . ?
Lu1 C29A C30A C54A -76.7(5) . . . . ?
C28A C29A C30A C31A 0.6(8) . . . . ?
C55A C29A C30A C31A 146.8(6) . . . . ?
Lu1 C29A C30A C31A 72.9(6) . . . . ?
C54A C30A C31A C32A 147.7(5) . . . . ?
C29A C30A C31A C32A -2.9(8) . . . . ?
C54A C30A C31A C35A 3.3(7) . . . . ?
C29A C30A C31A C35A -147.3(5) . . . . ?
C35A C31A C32A C27A 148.0(5) . . . . ?
C30A C31A C32A C27A -0.5(8) . . . . ?
C35A C31A C32A C33A 1.4(6) . . . . ?
C30A C31A C32A C33A -147.1(5) . . . . ?
C26A C27A C32A C31A -144.7(5) . . . . ?
C28A C27A C32A C31A 6.0(8) . . . . ?
C26A C27A C32A C33A -2.4(7) . . . . ?
C28A C27A C32A C33A 148.4(5) . . . . ?
C31A C32A C33A C79A 147.6(5) . . . . ?
C27A C32A C33A C79A -0.7(7) . . . . ?
C31A C32A C33A C34A -2.0(5) . . . . ?
C27A C32A C33A C34A -150.3(5) . . . . ?
C79A C33A C34A C35A -147.2(5) . . . . ?
C32A C33A C34A C35A 1.8(5) . . . . ?
C79A C33A C34A C39A 1.6(8) . . . . ?
C32A C33A C34A C39A 150.6(5) . . . . ?
C79A C33A C34A Ho2 -66.2(5) . . . . ?
C32A C33A C34A Ho2 82.8(4) . . . . ?
C32A C31A C35A C36A -146.9(5) . . . . ?
C30A C31A C35A C36A 0.0(8) . . . . ?
C32A C31A C35A C34A -0.3(6) . . . . ?
C30A C31A C35A C34A 146.6(5) . . . . ?
C32A C31A C35A Ho2 -72.8(5) . . . . ?
C30A C31A C35A Ho2 74.1(5) . . . . ?
C33A C34A C35A C36A 145.8(5) . . . . ?
C39A C34A C35A C36A -3.2(8) . . . . ?
Ho2 C34A C35A C36A 48.8(5) . . . . ?
C33A C34A C35A C31A -0.9(5) . . . . ?
C39A C34A C35A C31A -150.0(5) . . . . ?
Ho2 C34A C35A C31A -97.9(4) . . . . ?
C33A C34A C35A Ho2 97.0(3) . . . . ?
C39A C34A C35A Ho2 -52.1(4) . . . . ?
C31A C35A C36A C37A 147.2(5) . . . . ?
C34A C35A C36A C37A 5.0(8) . . . . ?
Ho2 C35A C36A C37A 53.8(4) . . . . ?
C31A C35A C36A C50A -2.2(7) . . . . ?
C34A C35A C36A C50A -144.4(5) . . . . ?
Ho2 C35A C36A C50A -95.6(4) . . . . ?
C31A C35A C36A Ho2 93.4(5) . . . . ?
C34A C35A C36A Ho2 -48.8(5) . . . . ?
C35A C36A C37A C49A -139.7(5) . . . . ?
C50A C36A C37A C49A 8.7(7) . . . . ?
Ho2 C36A C37A C49A -78.6(4) . . . . ?
C35A C36A C37A C38A -2.6(8) . . . . ?
C50A C36A C37A C38A 145.9(5) . . . . ?
Ho2 C36A C37A C38A 58.5(4) . . . . ?
C35A C36A C37A Ho2 -61.1(5) . . . . ?
C50A C36A C37A Ho2 87.3(5) . . . . ?
C49A C37A C38A C43A 1.7(6) . . . . ?
C36A C37A C38A C43A -139.0(5) . . . . ?
Ho2 C37A C38A C43A -74.3(4) . . . . ?
C49A C37A C38A C39A 139.0(5) . . . . ?
C36A C37A C38A C39A -1.7(8) . . . . ?
Ho2 C37A C38A C39A 63.0(4) . . . . ?
C49A C37A C38A Ho2 76.0(4) . . . . ?
C36A C37A C38A Ho2 -64.7(5) . . . . ?
C33A C34A C39A C40A -2.3(7) . . . . ?
C35A C34A C39A C40A 141.7(5) . . . . ?
Ho2 C34A C39A C40A 83.9(4) . . . . ?
C33A C34A C39A C38A -145.1(5) . . . . ?
C35A C34A C39A C38A -1.1(7) . . . . ?
Ho2 C34A C39A C38A -58.9(4) . . . . ?
C33A C34A C39A Ho2 -86.1(5) . . . . ?
C35A C34A C39A Ho2 57.8(5) . . . . ?
C43A C38A C39A C40A -5.0(8) . . . . ?
C37A C38A C39A C40A -137.5(5) . . . . ?
Ho2 C38A C39A C40A -75.3(5) . . . . ?
C43A C38A C39A C34A 136.0(6) . . . . ?
C37A C38A C39A C34A 3.5(7) . . . . ?
Ho2 C38A C39A C34A 65.7(4) . . . . ?
C43A C38A C39A Ho2 70.3(5) . . . . ?
C37A C38A C39A Ho2 -62.2(4) . . . . ?
C34A C39A C40A C80A 2.9(7) . . . . ?
C38A C39A C40A C80A 145.4(5) . . . . ?
Ho2 C39A C40A C80A 81.6(4) . . . . ?
C34A C39A C40A C41A -141.0(5) . . . . ?
C38A C39A C40A C41A 1.5(8) . . . . ?
Ho2 C39A C40A C41A -62.3(5) . . . . ?
C34A C39A C40A Ho2 -78.7(4) . . . . ?
C38A C39A C40A Ho2 63.8(4) . . . . ?
C80A C40A C41A C42A -144.5(5) . . . . ?
C39A C40A C41A C42A 4.4(8) . . . . ?
Ho2 C40A C41A C42A -46.0(5) . . . . ?
C80A C40A C41A C69A 1.1(6) . . . . ?
C39A C40A C41A C69A 150.0(5) . . . . ?
Ho2 C40A C41A C69A 99.6(4) . . . . ?
C69A C41A C42A C2A 2.8(8) . . . . ?
C40A C41A C42A C2A 144.4(6) . . . . ?
C69A C41A C42A C43A -147.8(6) . . . . ?
C40A C41A C42A C43A -6.3(8) . . . . ?
C69A C41A C42A Ho2 -97.4(5) . . . . ?
C40A C41A C42A Ho2 44.2(5) . . . . ?
C3A C2A C42A C41A -0.9(9) . . . . ?
C1A C2A C42A C41A -146.4(6) . . . . ?
C3A C2A C42A C43A 149.0(6) . . . . ?
C1A C2A C42A C43A 3.5(9) . . . . ?
C3A C2A C42A Ho2 86.1(6) . . . . ?
C1A C2A C42A Ho2 -59.4(7) . . . . ?
C39A C38A C43A C44A -139.9(5) . . . . ?
C37A C38A C43A C44A -2.1(6) . . . . ?
Ho2 C38A C43A C44A -72.1(4) . . . . ?
C39A C38A C43A C42A 3.1(9) . . . . ?
C37A C38A C43A C42A 140.9(6) . . . . ?
Ho2 C38A C43A C42A 70.9(5) . . . . ?
C39A C38A C43A Ho2 -67.8(5) . . . . ?
C37A C38A C43A Ho2 70.0(4) . . . . ?
C41A C42A C43A C44A 142.7(6) . . . . ?
C2A C42A C43A C44A -7.0(8) . . . . ?
Ho2 C42A C43A C44A 81.3(5) . . . . ?
C41A C42A C43A C38A 2.6(9) . . . . ?
C2A C42A C43A C38A -147.2(6) . . . . ?
Ho2 C42A C43A C38A -58.8(5) . . . . ?
C41A C42A C43A Ho2 61.4(5) . . . . ?
C2A C42A C43A Ho2 -88.3(5) . . . . ?
C38A C43A C44A C49A 1.8(7) . . . . ?
C42A C43A C44A C49A -143.9(6) . . . . ?
Ho2 C43A C44A C49A -58.6(4) . . . . ?
C38A C43A C44A C45A 150.2(6) . . . . ?
C42A C43A C44A C45A 4.5(9) . . . . ?
Ho2 C43A C44A C45A 89.9(6) . . . . ?
C38A C43A C44A Ho2 60.4(4) . . . . ?
C42A C43A C44A Ho2 -85.3(5) . . . . ?
C2A C1A C45A C46A 146.0(6) . . . . ?
C5A C1A C45A C46A 1.7(9) . . . . ?
C2A C1A C45A C44A -5.7(10) . . . . ?
C5A C1A C45A C44A -150.1(6) . . . . ?
C49A C44A C45A C1A 146.7(6) . . . . ?
C43A C44A C45A C1A 1.8(10) . . . . ?
Ho2 C44A C45A C1A 70.9(7) . . . . ?
C49A C44A C45A C46A -4.8(8) . . . . ?
C43A C44A C45A C46A -149.7(6) . . . . ?
Ho2 C44A C45A C46A -80.6(6) . . . . ?
C1A C45A C46A C47A -146.1(6) . . . . ?
C44A C45A C46A C47A 5.3(9) . . . . ?
C1A C45A C46A C67A -3.3(9) . . . . ?
C44A C45A C46A C67A 148.2(6) . . . . ?
C45A C46A C47A C48A 0.0(9) . . . . ?
C67A C46A C47A C48A -146.4(6) . . . . ?
C45A C46A C47A C63A 146.6(6) . . . . ?
C67A C46A C47A C63A 0.1(6) . . . . ?
C46A C47A C48A C51A 145.4(6) . . . . ?
C63A C47A C48A C51A 3.5(8) . . . . ?
C46A C47A C48A C49A -5.7(9) . . . . ?
C63A C47A C48A C49A -147.6(6) . . . . ?
C45A C44A C49A C37A -150.2(5) . . . . ?
C43A C44A C49A C37A -0.7(7) . . . . ?
Ho2 C44A C49A C37A -55.8(4) . . . . ?
C45A C44A C49A C48A -0.8(9) . . . . ?
C43A C44A C49A C48A 148.7(5) . . . . ?
Ho2 C44A C49A C48A 93.6(5) . . . . ?
C45A C44A C49A Ho2 -94.4(5) . . . . ?
C43A C44A C49A Ho2 55.1(4) . . . . ?
C36A C37A C49A C44A 142.0(5) . . . . ?
C38A C37A C49A C44A -0.6(7) . . . . ?
Ho2 C37A C49A C44A 64.9(5) . . . . ?
C36A C37A C49A C48A -6.1(8) . . . . ?
C38A C37A C49A C48A -148.8(5) . . . . ?
Ho2 C37A C49A C48A -83.3(5) . . . . ?
C36A C37A C49A Ho2 77.1(4) . . . . ?
C38A C37A C49A Ho2 -65.5(4) . . . . ?
C51A C48A C49A C44A -145.6(6) . . . . ?
C47A C48A C49A C44A 6.0(8) . . . . ?
C51A C48A C49A C37A -0.9(8) . . . . ?
C47A C48A C49A C37A 150.6(6) . . . . ?
C51A C48A C49A Ho2 -64.7(5) . . . . ?
C47A C48A C49A Ho2 86.9(6) . . . . ?
C35A C36A C50A C51A 144.4(5) . . . . ?
C37A C36A C50A C51A -4.7(8) . . . . ?
Ho2 C36A C50A C51A 61.8(6) . . . . ?
C35A C36A C50A C54A 0.9(8) . . . . ?
C37A C36A C50A C54A -148.2(5) . . . . ?
Ho2 C36A C50A C54A -81.6(6) . . . . ?
C47A C48A C51A C50A -146.0(5) . . . . ?
C49A C48A C51A C50A 5.3(8) . . . . ?
C47A C48A C51A C52A -4.3(8) . . . . ?
C49A C48A C51A C52A 147.0(5) . . . . ?
C54A C50A C51A C48A 145.5(5) . . . . ?
C36A C50A C51A C48A -2.6(8) . . . . ?
C54A C50A C51A C52A -0.3(6) . . . . ?
C36A C50A C51A C52A -148.3(5) . . . . ?
C48A C51A C52A C53A -145.9(5) . . . . ?
C50A C51A C52A C53A 0.2(6) . . . . ?
C48A C51A C52A C62A 0.9(8) . . . . ?
C50A C51A C52A C62A 147.0(5) . . . . ?
C62A C52A C53A C56A 1.2(8) . . . . ?
C51A C52A C53A C56A 147.2(5) . . . . ?
C62A C52A C53A C54A -146.1(5) . . . . ?
C51A C52A C53A C54A 0.0(6) . . . . ?
C29A C30A C54A C50A 146.1(5) . . . . ?
C31A C30A C54A C50A -4.5(8) . . . . ?
C29A C30A C54A C53A 4.4(8) . . . . ?
C31A C30A C54A C53A -146.2(6) . . . . ?
C51A C50A C54A C30A -145.2(5) . . . . ?
C36A C50A C54A C30A 2.5(8) . . . . ?
C51A C50A C54A C53A 0.3(6) . . . . ?
C36A C50A C54A C53A 148.0(5) . . . . ?
C56A C53A C54A C30A -0.7(9) . . . . ?
C52A C53A C54A C30A 146.3(5) . . . . ?
C56A C53A C54A C50A -147.1(6) . . . . ?
C52A C53A C54A C50A -0.1(6) . . . . ?
C28A C29A C55A C22A -1.3(7) . . . . ?
C30A C29A C55A C22A -151.7(5) . . . . ?
Lu1 C29A C55A C22A -57.3(4) . . . . ?
C28A C29A C55A C56A 148.1(6) . . . . ?
C30A C29A C55A C56A -2.3(8) . . . . ?
Lu1 C29A C55A C56A 92.2(5) . . . . ?
C28A C29A C55A Lu1 56.0(5) . . . . ?
C30A C29A C55A Lu1 -94.4(5) . . . . ?
C21A C22A C55A C29A 141.0(6) . . . . ?
C23A C22A C55A C29A 0.2(7) . . . . ?
Lu1 C22A C55A C29A 68.0(5) . . . . ?
C21A C22A C55A C56A -6.2(9) . . . . ?
C23A C22A C55A C56A -147.0(6) . . . . ?
Lu1 C22A C55A C56A -79.2(6) . . . . ?
C21A C22A C55A Lu1 73.0(5) . . . . ?
C23A C22A C55A Lu1 -67.8(4) . . . . ?
C52A C53A C56A C57A 3.1(8) . . . . ?
C54A C53A C56A C57A 145.8(6) . . . . ?
C52A C53A C56A C55A -147.2(5) . . . . ?
C54A C53A C56A C55A -4.5(9) . . . . ?
C29A C55A C56A C53A 5.9(8) . . . . ?
C22A C55A C56A C53A 150.1(6) . . . . ?
Lu1 C55A C56A C53A 88.0(5) . . . . ?
C29A C55A C56A C57A -144.6(6) . . . . ?
C22A C55A C56A C57A -0.4(9) . . . . ?
Lu1 C55A C56A C57A -62.5(5) . . . . ?
C53A C56A C57A C61A -3.9(7) . . . . ?
C55A C56A C57A C61A 147.3(5) . . . . ?
C53A C56A C57A C58A -146.4(6) . . . . ?
C55A C56A C57A C58A 4.8(8) . . . . ?
C20A C21A C58A C57A 143.7(6) . . . . ?
C22A C21A C58A C57A -4.3(9) . . . . ?
Lu1 C21A C58A C57A 62.3(6) . . . . ?
C20A C21A C58A C59A -1.2(8) . . . . ?
C22A C21A C58A C59A -149.3(6) . . . . ?
Lu1 C21A C58A C59A -82.7(5) . . . . ?
C61A C57A C58A C21A -149.3(6) . . . . ?
C56A C57A C58A C21A -2.5(9) . . . . ?
C61A C57A C58A C59A 0.0(6) . . . . ?
C56A C57A C58A C59A 146.8(5) . . . . ?
C16A C15A C59A C60A -146.4(5) . . . . ?
C14A C15A C59A C60A 4.0(7) . . . . ?
C16A C15A C59A C58A -4.5(7) . . . . ?
C14A C15A C59A C58A 145.9(5) . . . . ?
C21A C58A C59A C15A 4.6(8) . . . . ?
C57A C58A C59A C15A -145.5(5) . . . . ?
C21A C58A C59A C60A 150.2(5) . . . . ?
C57A C58A C59A C60A 0.1(6) . . . . ?
C15A C59A C60A C65A -0.7(7) . . . . ?
C58A C59A C60A C65A -146.8(5) . . . . ?
C15A C59A C60A C61A 145.9(5) . . . . ?
C58A C59A C60A C61A -0.2(6) . . . . ?
C58A C57A C61A C62A 146.4(5) . . . . ?
C56A C57A C61A C62A 0.2(8) . . . . ?
C58A C57A C61A C60A -0.1(6) . . . . ?
C56A C57A C61A C60A -146.3(5) . . . . ?
C65A C60A C61A C62A 0.3(7) . . . . ?
C59A C60A C61A C62A -146.5(5) . . . . ?
C65A C60A C61A C57A 147.0(5) . . . . ?
C59A C60A C61A C57A 0.2(6) . . . . ?
C57A C61A C62A C63A -146.7(5) . . . . ?
C60A C61A C62A C63A -4.2(7) . . . . ?
C57A C61A C62A C52A 4.0(7) . . . . ?
C60A C61A C62A C52A 146.5(5) . . . . ?
C53A C52A C62A C63A 145.5(6) . . . . ?
C51A C52A C62A C63A 3.5(7) . . . . ?
C53A C52A C62A C61A -4.7(8) . . . . ?
C51A C52A C62A C61A -146.7(5) . . . . ?
C61A C62A C63A C64A 4.5(7) . . . . ?
C52A C62A C63A C64A -145.3(5) . . . . ?
C61A C62A C63A C47A 145.5(5) . . . . ?
C52A C62A C63A C47A -4.4(7) . . . . ?
C46A C47A C63A C62A -145.8(5) . . . . ?
C48A C47A C63A C62A 0.9(8) . . . . ?
C46A C47A C63A C64A 0.0(6) . . . . ?
C48A C47A C63A C64A 146.7(5) . . . . ?
C62A C63A C64A C67A 144.9(5) . . . . ?
C47A C63A C64A C67A -0.1(6) . . . . ?
C62A C63A C64A C65A -0.8(8) . . . . ?
C47A C63A C64A C65A -145.8(5) . . . . ?
C67A C64A C65A C60A -145.1(5) . . . . ?
C63A C64A C65A C60A -3.1(7) . . . . ?
C67A C64A C65A C66A 5.1(7) . . . . ?
C63A C64A C65A C66A 147.2(5) . . . . ?
C59A C60A C65A C64A 145.2(5) . . . . ?
C61A C60A C65A C64A 3.4(7) . . . . ?
C59A C60A C65A C66A -4.9(7) . . . . ?
C61A C60A C65A C66A -146.8(5) . . . . ?
C64A C65A C66A C14A -142.9(5) . . . . ?
C60A C65A C66A C14A 7.1(7) . . . . ?
C64A C65A C66A C7A 0.5(8) . . . . ?
C60A C65A C66A C7A 150.4(5) . . . . ?
C64A C65A C66A Ho1 -61.4(5) . . . . ?
C60A C65A C66A Ho1 88.6(5) . . . . ?
C15A C14A C66A C65A -4.0(8) . . . . ?
C13A C14A C66A C65A 147.1(5) . . . . ?
Ho1 C14A C66A C65A 92.7(4) . . . . ?
C15A C14A C66A C7A -152.3(5) . . . . ?
C13A C14A C66A C7A -1.2(6) . . . . ?
Ho1 C14A C66A C7A -55.6(3) . . . . ?
C15A C14A C66A Ho1 -96.7(5) . . . . ?
C13A C14A C66A Ho1 54.4(3) . . . . ?
C8A C7A C66A C65A -146.3(5) . . . . ?
C6A C7A C66A C65A -7.0(8) . . . . ?
Ho1 C7A C66A C65A -80.5(5) . . . . ?
C8A C7A C66A C14A 0.2(6) . . . . ?
C6A C7A C66A C14A 139.5(5) . . . . ?
Ho1 C7A C66A C14A 66.0(4) . . . . ?
C8A C7A C66A Ho1 -65.8(3) . . . . ?
C6A C7A C66A Ho1 73.5(4) . . . . ?
C65A C64A C67A C6A -4.0(8) . . . . ?
C63A C64A C67A C6A -150.0(5) . . . . ?
C65A C64A C67A C46A 146.1(5) . . . . ?
C63A C64A C67A C46A 0.1(6) . . . . ?
C5A C6A C67A C64A 143.6(6) . . . . ?
C7A C6A C67A C64A -2.9(8) . . . . ?
Ho1 C6A C67A C64A 64.5(5) . . . . ?
C5A C6A C67A C46A -1.7(9) . . . . ?
C7A C6A C67A C46A -148.2(6) . . . . ?
Ho1 C6A C67A C46A -80.8(6) . . . . ?
C47A C46A C67A C64A -0.2(6) . . . . ?
C45A C46A C67A C64A -147.0(6) . . . . ?
C47A C46A C67A C6A 150.3(6) . . . . ?
C45A C46A C67A C6A 3.4(9) . . . . ?
C2A C3A C68A C73A -145.3(6) . . . . ?
C4A C3A C68A C73A -0.1(8) . . . . ?
C2A C3A C68A C69A 3.8(8) . . . . ?
C4A C3A C68A C69A 149.0(6) . . . . ?
C42A C41A C69A C70A 144.9(5) . . . . ?
C40A C41A C69A C70A -0.6(6) . . . . ?
C42A C41A C69A C68A -1.5(9) . . . . ?
C40A C41A C69A C68A -147.0(5) . . . . ?
C3A C68A C69A C70A -144.1(5) . . . . ?
C73A C68A C69A C70A 4.6(7) . . . . ?
C3A C68A C69A C41A -1.9(8) . . . . ?
C73A C68A C69A C41A 146.8(6) . . . . ?
C41A C69A C70A C71A -147.5(5) . . . . ?
C68A C69A C70A C71A -0.8(7) . . . . ?
C41A C69A C70A C80A -0.1(6) . . . . ?
C68A C69A C70A C80A 146.5(5) . . . . ?
C69A C70A C71A C77A 147.1(5) . . . . ?
C80A C70A C71A C77A 3.8(7) . . . . ?
C69A C70A C71A C72A -3.8(7) . . . . ?
C80A C70A C71A C72A -147.0(5) . . . . ?
C77A C71A C72A C73A -145.9(5) . . . . ?
C70A C71A C72A C73A 4.6(7) . . . . ?
C77A C71A C72A C74A -3.1(7) . . . . ?
C70A C71A C72A C74A 147.4(5) . . . . ?
C3A C68A C73A C72A 145.3(5) . . . . ?
C69A C68A C73A C72A -3.8(7) . . . . ?
C3A C68A C73A C10A 2.8(8) . . . . ?
C69A C68A C73A C10A -146.3(5) . . . . ?
C71A C72A C73A C68A -0.9(8) . . . . ?
C74A C72A C73A C68A -147.4(5) . . . . ?
C71A C72A C73A C10A 146.1(5) . . . . ?
C74A C72A C73A C10A -0.4(6) . . . . ?
C11A C10A C73A C68A 145.9(5) . . . . ?
C9A C10A C73A C68A -5.1(8) . . . . ?
Ho1 C10A C73A C68A 54.5(6) . . . . ?
C11A C10A C73A C72A -0.5(6) . . . . ?
C9A C10A C73A C72A -151.5(5) . . . . ?
Ho1 C10A C73A C72A -92.0(4) . . . . ?
C73A C72A C74A C75A 146.3(5) . . . . ?
C71A C72A C74A C75A -1.1(8) . . . . ?
C73A C72A C74A C11A 1.2(6) . . . . ?
C71A C72A C74A C11A -146.2(5) . . . . ?
C12A C11A C74A C75A 1.1(8) . . . . ?
C10A C11A C74A C75A -146.6(5) . . . . ?
C12A C11A C74A C72A 146.2(5) . . . . ?
C10A C11A C74A C72A -1.5(6) . . . . ?
C72A C74A C75A C76A 4.9(7) . . . . ?
C11A C74A C75A C76A 145.1(5) . . . . ?
C72A C74A C75A C18A -144.1(5) . . . . ?
C11A C74A C75A C18A -3.9(8) . . . . ?
C19A C18A C75A C74A 148.8(5) . . . . ?
C17A C18A C75A C74A 3.9(7) . . . . ?
C19A C18A C75A C76A -1.4(8) . . . . ?
C17A C18A C75A C76A -146.2(5) . . . . ?
C74A C75A C76A C77A -4.6(7) . . . . ?
C18A C75A C76A C77A 145.5(5) . . . . ?
C74A C75A C76A C25A -147.1(6) . . . . ?
C18A C75A C76A C25A 3.0(8) . . . . ?
C24A C25A C76A C77A -150.4(5) . . . . ?
C26A C25A C76A C77A -0.3(6) . . . . ?
Lu1 C25A C76A C77A -90.9(4) . . . . ?
C24A C25A C76A C75A -4.4(9) . . . . ?
C26A C25A C76A C75A 145.7(5) . . . . ?
Lu1 C25A C76A C75A 55.1(6) . . . . ?
C72A C71A C77A C78A 146.7(5) . . . . ?
C70A C71A C77A C78A -3.5(7) . . . . ?
C72A C71A C77A C76A 3.3(7) . . . . ?
C70A C71A C77A C76A -146.9(5) . . . . ?
C75A C76A C77A C71A 0.5(7) . . . . ?
C25A C76A C77A C71A 147.4(5) . . . . ?
C75A C76A C77A C78A -147.3(5) . . . . ?
C25A C76A C77A C78A -0.4(6) . . . . ?
C27A C26A C78A C79A 0.0(7) . . . . ?
C25A C26A C78A C79A -146.3(5) . . . . ?
C27A C26A C78A C77A 145.1(5) . . . . ?
C25A C26A C78A C77A -1.1(6) . . . . ?
C71A C77A C78A C79A -1.1(7) . . . . ?
C76A C77A C78A C79A 146.3(5) . . . . ?
C71A C77A C78A C26A -146.5(5) . . . . ?
C76A C77A C78A C26A 0.9(6) . . . . ?
C34A C33A C79A C80A -1.2(7) . . . . ?
C32A C33A C79A C80A -146.8(5) . . . . ?
C34A C33A C79A C78A 149.0(5) . . . . ?
C32A C33A C79A C78A 3.3(7) . . . . ?
C26A C78A C79A C33A -3.1(7) . . . . ?
C77A C78A C79A C33A -144.0(5) . . . . ?
C26A C78A C79A C80A 146.4(5) . . . . ?
C77A C78A C79A C80A 5.5(7) . . . . ?
C33A C79A C80A C40A 1.8(7) . . . . ?
C78A C79A C80A C40A -148.4(5) . . . . ?
C33A C79A C80A C70A 145.0(5) . . . . ?
C78A C79A C80A C70A -5.1(7) . . . . ?
C39A C40A C80A C79A -2.8(7) . . . . ?
C41A C40A C80A C79A 145.8(5) . . . . ?
Ho2 C40A C80A C79A 57.6(5) . . . . ?
C39A C40A C80A C70A -149.8(5) . . . . ?
C41A C40A C80A C70A -1.2(6) . . . . ?
Ho2 C40A C80A C70A -89.3(4) . . . . ?
C69A C70A C80A C79A -147.0(5) . . . . ?
C71A C70A C80A C79A 0.5(7) . . . . ?
C69A C70A C80A C40A 0.8(6) . . . . ?
C71A C70A C80A C40A 148.3(5) . . . . ?
C19P C1P C2P N1P 0.8(9) . . . . ?
C19P C1P C2P C3P -178.2(5) . . . . ?
C20P N1P C2P C1P -179.6(5) . . . . ?
Ni1P N1P C2P C1P -1.6(8) . . . . ?
C20P N1P C2P C3P -0.5(6) . . . . ?
Ni1P N1P C2P C3P 177.6(3) . . . . ?
C1P C2P C3P C4P 179.4(5) . . . . ?
N1P C2P C3P C4P 0.2(6) . . . . ?
C1P C2P C3P C21P 3.1(9) . . . . ?
N1P C2P C3P C21P -176.1(5) . . . . ?
C2P C3P C4P C20P 0.1(6) . . . . ?
C21P C3P C4P C20P 176.2(6) . . . . ?
C2P C3P C4P C23P -177.0(5) . . . . ?
C21P C3P C4P C23P -0.9(10) . . . . ?
C20P C5P C6P N2P 4.4(8) . . . . ?
C20P C5P C6P C7P -175.5(5) . . . . ?
C9P N2P C6P C5P -179.8(5) . . . . ?
Ni1P N2P C6P C5P -3.2(7) . . . . ?
C9P N2P C6P C7P 0.2(5) . . . . ?
Ni1P N2P C6P C7P 176.8(3) . . . . ?
C5P C6P C7P C8P 179.8(5) . . . . ?
N2P C6P C7P C8P -0.1(6) . . . . ?
C5P C6P C7P C25P 1.7(8) . . . . ?
N2P C6P C7P C25P -178.2(4) . . . . ?
C6P C7P C8P C9P 0.1(5) . . . . ?
C25P C7P C8P C9P 178.0(5) . . . . ?
C6P C7P C8P C27P -177.1(5) . . . . ?
C25P C7P C8P C27P 0.9(9) . . . . ?
C6P N2P C9P C10P 179.2(5) . . . . ?
Ni1P N2P C9P C10P 2.6(7) . . . . ?
C6P N2P C9P C8P -0.1(5) . . . . ?
Ni1P N2P C9P C8P -176.7(3) . . . . ?
C7P C8P C9P N2P 0.0(6) . . . . ?
C27P C8P C9P N2P 177.3(5) . . . . ?
C7P C8P C9P C10P -179.3(5) . . . . ?
C27P C8P C9P C10P -2.0(8) . . . . ?
N2P C9P C10P C11P -3.6(8) . . . . ?
C8P C9P C10P C11P 175.7(5) . . . . ?
C9P C10P C11P N3P 3.6(8) . . . . ?
C9P C10P C11P C12P -176.2(5) . . . . ?
C14P N3P C11P C10P -179.4(5) . . . . ?
Ni1P N3P C11P C10P -2.7(7) . . . . ?
C14P N3P C11P C12P 0.4(5) . . . . ?
Ni1P N3P C11P C12P 177.2(3) . . . . ?
C10P C11P C12P C13P -179.8(5) . . . . ?
N3P C11P C12P C13P 0.3(6) . . . . ?
C10P C11P C12P C29P 3.5(8) . . . . ?
N3P C11P C12P C29P -176.3(5) . . . . ?
C11P C12P C13P C14P -0.9(5) . . . . ?
C29P C12P C13P C14P 175.7(5) . . . . ?
C11P C12P C13P C31P -176.0(5) . . . . ?
C29P C12P C13P C31P 0.6(9) . . . . ?
C11P N3P C14P C15P -179.8(5) . . . . ?
Ni1P N3P C14P C15P 3.5(7) . . . . ?
C11P N3P C14P C13P -1.0(5) . . . . ?
Ni1P N3P C14P C13P -177.7(3) . . . . ?
C12P C13P C14P C15P -180.0(5) . . . . ?
C31P C13P C14P C15P -4.6(8) . . . . ?
C12P C13P C14P N3P 1.2(6) . . . . ?
C31P C13P C14P N3P 176.5(4) . . . . ?
N3P C14P C15P C16P -3.2(8) . . . . ?
C13P C14P C15P C16P 178.1(5) . . . . ?
C14P C15P C16P N4P -0.3(8) . . . . ?
C14P C15P C16P C17P -177.0(5) . . . . ?
C19P N4P C16P C15P -176.5(5) . . . . ?
Ni1P N4P C16P C15P 3.4(7) . . . . ?
C19P N4P C16P C17P 0.5(5) . . . . ?
Ni1P N4P C16P C17P -179.6(3) . . . . ?
C15P C16P C17P C18P 175.1(5) . . . . ?
N4P C16P C17P C18P -1.9(6) . . . . ?
C15P C16P C17P C33P -3.2(8) . . . . ?
N4P C16P C17P C33P 179.7(4) . . . . ?
C16P C17P C18P C19P 2.5(5) . . . . ?
C33P C17P C18P C19P -179.3(5) . . . . ?
C16P C17P C18P C35P -176.2(5) . . . . ?
C33P C17P C18P C35P 2.1(9) . . . . ?
C16P N4P C19P C1P 179.8(5) . . . . ?
Ni1P N4P C19P C1P -0.1(7) . . . . ?
C16P N4P C19P C18P 1.1(5) . . . . ?
Ni1P N4P C19P C18P -178.8(3) . . . . ?
C2P C1P C19P N4P 0.0(9) . . . . ?
C2P C1P C19P C18P 178.5(5) . . . . ?
C17P C18P C19P N4P -2.3(6) . . . . ?
C35P C18P C19P N4P 176.3(5) . . . . ?
C17P C18P C19P C1P 179.0(5) . . . . ?
C35P C18P C19P C1P -2.3(8) . . . . ?
C2P N1P C20P C5P 178.3(5) . . . . ?
Ni1P N1P C20P C5P 0.2(7) . . . . ?
C2P N1P C20P C4P 0.5(6) . . . . ?
Ni1P N1P C20P C4P -177.5(4) . . . . ?
C6P C5P C20P N1P -2.9(8) . . . . ?
C6P C5P C20P C4P 174.6(5) . . . . ?
C3P C4P C20P N1P -0.4(6) . . . . ?
C23P C4P C20P N1P 176.9(5) . . . . ?
C3P C4P C20P C5P -178.2(5) . . . . ?
C23P C4P C20P C5P -0.9(8) . . . . ?
C4P C3P C21P C22P -94.6(8) . . . . ?
C2P C3P C21P C22P 80.9(8) . . . . ?
C3P C4P C23P C24P 100.2(7) . . . . ?
C20P C4P C23P C24P -76.4(7) . . . . ?
C8P C7P C25P C26P -100.0(7) . . . . ?
C6P C7P C25P C26P 77.6(6) . . . . ?
C7P C8P C27P C28P 106.5(6) . . . . ?
C9P C8P C27P C28P -70.2(7) . . . . ?
C13P C12P C29P C30P -97.6(6) . . . . ?
C11P C12P C29P C30P 78.3(6) . . . . ?
C12P C13P C31P C32P 94.0(6) . . . . ?
C14P C13P C31P C32P -80.2(6) . . . . ?
C18P C17P C33P C34P -88.6(6) . . . . ?
C16P C17P C33P C34P 89.4(6) . . . . ?
C17P C18P C35P C36P 94.6(7) . . . . ?
C19P C18P C35P C36P -83.8(6) . . . . ?
C6S C1S C2S C3S 2.0(9) . . . . ?
C1S C2S C3S C4S -0.7(9) . . . . ?
C2S C3S C4S C5S -0.1(10) . . . . ?
C3S C4S C5S C6S -0.2(10) . . . . ?
C2S C1S C6S C5S -2.3(9) . . . . ?
C4S C5S C6S C1S 1.5(10) . . . . ?
C12S C7S C8S C9S 2.7(17) . . . . ?
C7S C8S C9S C10S -3(2) . . . . ?
C8S C9S C10S C11S 4(3) . . . . ?
C9S C10S C11S C12S -5(2) . . . . ?
C8S C7S C12S C11S -3.8(16) . . . . ?
C10S C11S C12S C7S 4.8(18) . . . . ?

_refine_diff_density_max         2.231
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_ho2lun@c80-250k
_database_code_depnum_ccdc_archive 'CCDC 1947207'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-250k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_ho2lun@c80-250k     
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-250k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_vrf_PLAT973_ho2lun@c80-250k     
;
PROBLEM: Calcd Positive Resid. Density
RESPONSE: This is caused by the heavy disorder of the fullerene molecules
at high temperature
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.800(3)
_cell_length_b                   15.490(3)
_cell_length_c                   17.890(4)
_cell_angle_alpha                81.20(3)
_cell_angle_beta                 74.06(3)
_cell_angle_gamma                86.21(3)
_cell_volume                     3895.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    59468
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59468
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         36.065
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             15398
_reflns_number_gt                10717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15398
_refine_ls_number_parameters     1321
_refine_ls_number_restraints     1102
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1304
_refine_ls_wR_factor_ref         0.4232
_refine_ls_wR_factor_gt          0.3860
_refine_ls_goodness_of_fit_ref   1.762
_refine_ls_restrained_S_all      1.999
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.002

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 0.5535(6) 0.1390(6) 0.1742(4) 0.148(2) Uani 0.2625(17) 1 d . U P A 11
Ho1 Ho 0.3302(3) 0.2382(4) 0.1975(3) 0.1145(13) Uani 0.2625(17) 1 d . U P A 11
Ho2 Ho 0.4478(3) 0.2352(4) 0.34238(19) 0.0982(10) Uani 0.2625(17) 1 d . U P A
11
N1 N 0.4470(4) 0.2075(3) 0.2359(3) 0.0379(12) Uani 1 1 d . . . A 11
Lu2 Lu 0.5293(5) 0.1061(3) 0.2263(5) 0.221(2) Uani 0.3171(17) 1 d . U P B 2
Ho3 Ho 0.3720(4) 0.2867(4) 0.1724(2) 0.1148(12) Uani 0.3171(17) 1 d . U P B 2
Ho4 Ho 0.3928(3) 0.2032(3) 0.35378(11) 0.1007(9) Uani 0.3171(17) 1 d . U P B 2
Ho5 Ho 0.4198(5) 0.2794(4) 0.3223(4) 0.138(2) Uani 0.210(3) 1 d . U P C 3
Ho8 Ho 0.4078(8) 0.2503(9) 0.1428(5) 0.139(3) Uani 0.114(3) 1 d . U P C 3
Ho6 Ho 0.4156(6) 0.3239(4) 0.1852(4) 0.133(2) Uani 0.157(3) 1 d . U P D 4
Ho7 Ho 0.3562(5) 0.1589(5) 0.3375(3) 0.119(2) Uani 0.144(2) 1 d . U P D 4
Lu3 Lu 0.5665(3) 0.1533(4) 0.1849(5) 0.191(2) Uani 0.420(2) 1 d . U P D 4
Ho9 Ho 0.3528(8) 0.1803(9) 0.1815(8) 0.117(3) Uani 0.086(2) 1 d . U P E 5
Ho10 Ho 0.4363(8) 0.3353(7) 0.2465(7) 0.100(4) Uiso 0.067(2) 1 d . . P F 6
Ho11 Ho 0.3145(10) 0.1758(10) 0.2436(10) 0.111(5) Uiso 0.063(3) 1 d . . P F 6
C1A C 0.2191(12) 0.3476(11) 0.3398(11) 0.138(4) Uani 1 1 d D U . G 1
C2A C 0.1969(12) 0.2692(13) 0.3904(11) 0.145(4) Uani 1 1 d D U . G 1
C3A C 0.1674(11) 0.1996(13) 0.3523(12) 0.138(4) Uani 1 1 d D U . G 1
C4A C 0.1627(11) 0.2498(14) 0.2738(12) 0.137(4) Uani 1 1 d D U . G 1
C5A C 0.1919(13) 0.3350(14) 0.2627(13) 0.152(4) Uani 1 1 d D U . G 1
C6A C 0.2358(13) 0.3842(13) 0.2054(13) 0.152(4) Uani 1 1 d D U . G 1
C7A C 0.2465(11) 0.3435(11) 0.1392(11) 0.146(4) Uani 1 1 d D U . G 1
C8A C 0.2227(11) 0.2547(13) 0.1372(11) 0.136(3) Uani 1 1 d D U . G 1
C9A C 0.1829(11) 0.2019(15) 0.2079(13) 0.135(3) Uani 1 1 d . U . G 1
C10A C 0.1938(11) 0.1216(13) 0.2278(13) 0.140(3) Uani 1 1 d D U . G 1
C11A C 0.2604(12) 0.0786(12) 0.1641(11) 0.135(3) Uani 1 1 d D U . G 1
C12A C 0.3118(15) 0.1259(13) 0.0925(11) 0.131(3) Uani 1 1 d . U . G 1
C13A C 0.2949(14) 0.2177(13) 0.0737(11) 0.138(3) Uani 1 1 d D U . G 1
C14A C 0.3648(13) 0.2809(13) 0.0344(9) 0.136(3) Uani 1 1 d D U . G 1
C15A C 0.4701(17) 0.2500(15) 0.0035(9) 0.133(4) Uani 1 1 d . U . G 1
C16A C 0.4834(17) 0.1632(14) 0.0144(9) 0.128(3) Uani 1 1 d . U . G 1
C17A C 0.4095(16) 0.0994(13) 0.0551(10) 0.129(3) Uani 1 1 d . U . G 1
C18A C 0.4426(16) 0.0226(12) 0.0988(11) 0.132(3) Uani 1 1 d . U . G 1
C19A C 0.5407(14) 0.0340(11) 0.0821(11) 0.136(4) Uani 1 1 d D U . G 1
C20A C 0.5663(15) 0.1219(13) 0.0240(10) 0.136(4) Uani 1 1 d D U . G 1
C21A C 0.6343(16) 0.1784(13) 0.0255(12) 0.152(4) Uani 1 1 d D U . G 1
C22A C 0.6983(14) 0.1438(13) 0.0770(12) 0.157(4) Uani 1 1 d D U . G 1
C23A C 0.6793(13) 0.0581(12) 0.1284(11) 0.147(4) Uani 1 1 d D U . G 1
C24A C 0.6043(17) 0.0069(11) 0.1308(12) 0.150(4) Uani 1 1 d D U . G 1
C25A C 0.5427(17) -0.0419(9) 0.2018(14) 0.139(4) Uani 1 1 d . U . G 1
C26A C 0.5790(18) -0.0317(12) 0.2730(16) 0.152(4) Uani 1 1 d . U . G 1
C27A C 0.6578(15) 0.0318(15) 0.2687(15) 0.150(4) Uani 1 1 d . U . G 1
C28A C 0.7031(14) 0.0745(14) 0.2147(13) 0.155(4) Uani 1 1 d D U . G 1
C29A C 0.7302(10) 0.1634(14) 0.2032(12) 0.138(4) Uani 1 1 d D U . G 1
C30A C 0.7034(11) 0.2124(16) 0.2725(14) 0.135(3) Uani 1 1 d . U . G 1
C31A C 0.6605(12) 0.1579(14) 0.3404(11) 0.130(3) Uani 1 1 d . U . G 1
C32A C 0.6310(13) 0.0703(14) 0.3421(13) 0.140(4) Uani 1 1 d . U . G 1
C33A C 0.5503(13) 0.0477(13) 0.3971(10) 0.139(4) Uani 1 1 d D U . G 1
C34A C 0.5257(13) 0.1343(13) 0.4395(10) 0.131(3) Uani 1 1 d D U . G 1
C35A C 0.5867(14) 0.1947(15) 0.4056(11) 0.131(3) Uani 1 1 d . U . G 1
C36A C 0.5799(15) 0.2810(14) 0.3846(11) 0.132(3) Uani 1 1 d . U . G 1
C37A C 0.4868(15) 0.3206(13) 0.4200(10) 0.128(3) Uani 1 1 d . U . G 1
C38A C 0.4095(15) 0.2508(13) 0.4658(8) 0.126(3) Uani 1 1 d . U . G 1
C39A C 0.4224(16) 0.1626(13) 0.4713(9) 0.137(4) Uani 1 1 d D U . G 1
C40A C 0.3544(14) 0.1078(14) 0.4685(10) 0.141(4) Uani 1 1 d D U . G 1
C41A C 0.2631(15) 0.1361(15) 0.4577(11) 0.141(4) Uani 1 1 d . U . G 1
C42A C 0.2544(16) 0.2391(14) 0.4496(12) 0.147(4) Uani 1 1 d D U . G 1
C43A C 0.3146(15) 0.2932(13) 0.4552(10) 0.131(3) Uani 1 1 d D U . G 1
C44A C 0.3435(14) 0.3768(12) 0.3964(12) 0.139(4) Uani 1 1 d D U . G 1
C45A C 0.2897(16) 0.4018(11) 0.3431(13) 0.150(4) Uani 1 1 d D U . G 1
C46A C 0.3501(16) 0.4524(10) 0.2767(11) 0.145(4) Uani 1 1 d D U . G 1
C47A C 0.4416(15) 0.4657(9) 0.2519(12) 0.141(4) Uani 1 1 d D U . G 1
C48A C 0.4959(18) 0.4290(11) 0.3102(14) 0.140(3) Uani 1 1 d . U . G 1
C49A C 0.4515(16) 0.3910(13) 0.3773(12) 0.132(3) Uani 1 1 d . U . G 1
C50A C 0.6297(13) 0.3334(13) 0.3090(11) 0.139(3) Uani 1 1 d D U . G 1
C51A C 0.5877(13) 0.4057(11) 0.2705(12) 0.143(3) Uani 1 1 d D U . G 1
C52A C 0.6191(13) 0.4116(10) 0.1931(11) 0.147(4) Uani 1 1 d D U . G 1
C53A C 0.6870(12) 0.3429(13) 0.1771(11) 0.149(4) Uani 1 1 d D U . G 1
C54A C 0.6946(11) 0.2936(13) 0.2467(13) 0.142(3) Uani 1 1 d D U . G 1
C55A C 0.7256(12) 0.2152(14) 0.1186(12) 0.152(4) Uani 1 1 d D U . G 1
C56A C 0.7007(11) 0.3008(13) 0.1179(13) 0.146(4) Uani 1 1 d D U . G 1
C57A C 0.6464(14) 0.3379(14) 0.0599(10) 0.152(4) Uani 1 1 d D U . G 1
C58A C 0.6184(16) 0.2763(15) 0.0183(11) 0.145(4) Uani 1 1 d . U . G 1
C59A C 0.5287(17) 0.3070(15) 0.0052(9) 0.137(4) Uani 1 1 d . U . G 1
C60A C 0.4991(16) 0.3888(11) 0.0384(9) 0.149(4) Uani 1 1 d D U . G 1
C61A C 0.5825(13) 0.3994(11) 0.0726(10) 0.154(4) Uani 1 1 d D U . G 1
C62A C 0.5616(13) 0.4397(9) 0.1396(12) 0.155(4) Uani 1 1 d D U . G 1
C63A C 0.4722(14) 0.4705(8) 0.1720(10) 0.147(4) Uani 1 1 d D U . G 1
C64A C 0.3879(12) 0.4574(9) 0.1460(10) 0.151(4) Uani 1 1 d D U . G 1
C65A C 0.4019(13) 0.4132(12) 0.0788(10) 0.154(4) Uani 1 1 d D U . G 1
C66A C 0.3356(13) 0.3637(11) 0.0744(9) 0.147(4) Uani 1 1 d D U . G 1
C67A C 0.3114(13) 0.4442(10) 0.2099(11) 0.150(4) Uani 1 1 d D U . G 1
C68A C 0.1851(12) 0.1199(15) 0.3556(14) 0.140(4) Uani 1 1 d . U . G 1
C69A C 0.2401(15) 0.0761(15) 0.4108(14) 0.144(4) Uani 1 1 d . U . G 1
C70A C 0.2970(16) 0.0196(14) 0.3974(13) 0.148(4) Uani 1 1 d . U . G 1
C71A C 0.3307(16) -0.0276(11) 0.3299(11) 0.145(4) Uani 1 1 d D U . G 1
C72A C 0.2680(11) 0.0053(10) 0.2838(11) 0.140(4) Uani 1 1 d D U . G 1
C73A C 0.2026(12) 0.0744(13) 0.2980(12) 0.142(4) Uani 1 1 d D U . G 1
C74A C 0.3044(12) 0.0077(10) 0.2025(11) 0.138(3) Uani 1 1 d D U . G 1
C75A C 0.3895(16) -0.0178(10) 0.1722(10) 0.133(3) Uani 1 1 d D U . G 1
C76A C 0.4498(14) -0.0525(8) 0.2218(13) 0.134(4) Uani 1 1 d D U . G 1
C77A C 0.4131(15) -0.0537(8) 0.3031(12) 0.141(4) Uani 1 1 d D U . G 1
C78A C 0.5052(17) -0.0401(10) 0.3308(14) 0.147(4) Uani 1 1 d . U . G 1
C79A C 0.4751(17) 0.0005(11) 0.3973(11) 0.153(4) Uani 1 1 d D U . G 1
C80A C 0.3822(14) 0.0208(11) 0.4294(10) 0.149(4) Uani 1 1 d D U . G 1
Ni1P Ni 0.07500(5) 0.45798(4) 0.41955(5) 0.0315(3) Uani 1 1 d . . . H 1
N1P N 0.0397(4) 0.4809(3) 0.3210(3) 0.0380(12) Uani 1 1 d . . . H 1
N2P N -0.0013(4) 0.3529(3) 0.4507(3) 0.0330(11) Uani 1 1 d . . . H 1
N3P N 0.1147(4) 0.4322(3) 0.5165(3) 0.0327(11) Uani 1 1 d . . . H 1
N4P N 0.1565(4) 0.5603(3) 0.3863(4) 0.0371(12) Uani 1 1 d . . . H 1
C1P C 0.1302(5) 0.6108(5) 0.2577(5) 0.0473(18) Uani 1 1 d . . . H 1
H1P H 0.146148 0.652732 0.212598 0.057 Uiso 1 1 calc R U . H 1
C2P C 0.0687(5) 0.5470(4) 0.2590(4) 0.0413(15) Uani 1 1 d . . . H 1
C3P C 0.0279(6) 0.5399(5) 0.1953(5) 0.0496(18) Uani 1 1 d . . . H 1
C4P C -0.0263(5) 0.4694(5) 0.2173(4) 0.0467(17) Uani 1 1 d . . . H 1
C5P C -0.0655(5) 0.3598(4) 0.3382(4) 0.0373(14) Uani 1 1 d . . . H 1
H5P H -0.107454 0.334675 0.317118 0.045 Uiso 1 1 calc R U . H 1
C6P C -0.0542(5) 0.3202(4) 0.4090(4) 0.0377(14) Uani 1 1 d . . . H 1
C7P C -0.0976(5) 0.2403(4) 0.4508(4) 0.0381(15) Uani 1 1 d . . . H 1
C8P C -0.0729(5) 0.2233(4) 0.5185(5) 0.0425(16) Uani 1 1 d . . . H 1
C9P C -0.0113(5) 0.2942(4) 0.5167(4) 0.0359(14) Uani 1 1 d . . . H 1
C10P C 0.0311(5) 0.2984(4) 0.5761(4) 0.0402(15) Uani 1 1 d . . . H 1
H10P H 0.017465 0.254694 0.619905 0.048 Uiso 1 1 calc R U . H 1
C11P C 0.0913(5) 0.3619(4) 0.5751(4) 0.0405(16) Uani 1 1 d . . . H 1
C12P C 0.1409(5) 0.3630(4) 0.6350(4) 0.0412(15) Uani 1 1 d . . . H 1
C13P C 0.1926(5) 0.4343(4) 0.6140(4) 0.0405(15) Uani 1 1 d . . . H 1
C14P C 0.1777(5) 0.4772(4) 0.5407(4) 0.0370(14) Uani 1 1 d . . . H 1
C15P C 0.2201(5) 0.5519(4) 0.4993(4) 0.0386(14) Uani 1 1 d . . . H 1
H15P H 0.259501 0.578948 0.521470 0.046 Uiso 1 1 calc R U . H 1
C16P C 0.2098(4) 0.5907(4) 0.4277(4) 0.0379(15) Uani 1 1 d . . . H 1
C17P C 0.2594(5) 0.6681(4) 0.3839(5) 0.0450(17) Uani 1 1 d . . . H 1
C18P C 0.2357(6) 0.6841(4) 0.3154(5) 0.0490(18) Uani 1 1 d . . . H 1
C19P C 0.1698(5) 0.6172(4) 0.3175(5) 0.0426(16) Uani 1 1 d . . . H 1
C20P C -0.0200(5) 0.4336(4) 0.2954(4) 0.0381(14) Uani 1 1 d . . . H 1
C21P C 0.0492(7) 0.5993(7) 0.1191(6) 0.073(3) Uani 1 1 d . . . H 1
H21A H 0.055377 0.658835 0.128963 0.087 Uiso 1 1 calc R U . H 1
H21B H -0.003699 0.599756 0.095920 0.087 Uiso 1 1 calc R U . H 1
C22P C 0.1391(10) 0.5727(11) 0.0602(7) 0.106(5) Uani 1 1 d . . . H 1
H22A H 0.149338 0.613542 0.011964 0.160 Uiso 1 1 calc R U . H 1
H22B H 0.192086 0.573467 0.082169 0.160 Uiso 1 1 calc R U . H 1
H22C H 0.132981 0.514358 0.049109 0.160 Uiso 1 1 calc R U . H 1
C23P C -0.0814(6) 0.4302(6) 0.1731(5) 0.057(2) Uani 1 1 d . . . H 1
H23A H -0.094246 0.475266 0.132197 0.069 Uiso 1 1 calc R U . H 1
H23B H -0.141973 0.411916 0.209158 0.069 Uiso 1 1 calc R U . H 1
C24P C -0.0331(8) 0.3523(8) 0.1349(7) 0.078(3) Uani 1 1 d . . . H 1
H24A H -0.073053 0.330565 0.107410 0.117 Uiso 1 1 calc R U . H 1
H24B H 0.026208 0.369981 0.097876 0.117 Uiso 1 1 calc R U . H 1
H24C H -0.021590 0.306536 0.174951 0.117 Uiso 1 1 calc R U . H 1
C25P C -0.1579(5) 0.1866(5) 0.4206(5) 0.0476(17) Uani 1 1 d . . . H 1
H25A H -0.200918 0.225688 0.397442 0.057 Uiso 1 1 calc R U . H 1
H25B H -0.195999 0.147578 0.464739 0.057 Uiso 1 1 calc R U . H 1
C26P C -0.0993(8) 0.1316(7) 0.3587(9) 0.089(4) Uani 1 1 d . . . H 1
H26A H -0.140839 0.098375 0.341147 0.133 Uiso 1 1 calc R U . H 1
H26B H -0.062426 0.169989 0.314378 0.133 Uiso 1 1 calc R U . H 1
H26C H -0.057507 0.091886 0.381669 0.133 Uiso 1 1 calc R U . H 1
C27P C -0.0950(5) 0.1479(4) 0.5829(5) 0.0504(19) Uani 1 1 d . . . H 1
H27A H -0.150476 0.118913 0.579709 0.061 Uiso 1 1 calc R U . H 1
H27B H -0.110490 0.169775 0.633606 0.061 Uiso 1 1 calc R U . H 1
C28P C -0.0137(8) 0.0810(5) 0.5791(6) 0.068(3) Uani 1 1 d . . . H 1
H28A H -0.031653 0.033577 0.622024 0.102 Uiso 1 1 calc R U . H 1
H28B H 0.001039 0.058095 0.529523 0.102 Uiso 1 1 calc R U . H 1
H28C H 0.041032 0.108966 0.583430 0.102 Uiso 1 1 calc R U . H 1
C29P C 0.1352(6) 0.2931(5) 0.7031(5) 0.0526(19) Uani 1 1 d . . . H 1
H29A H 0.069884 0.274979 0.724517 0.063 Uiso 1 1 calc R U . H 1
H29B H 0.153763 0.316957 0.744257 0.063 Uiso 1 1 calc R U . H 1
C30P C 0.1971(9) 0.2136(6) 0.6822(7) 0.080(3) Uani 1 1 d . . . H 1
H30A H 0.190498 0.170507 0.728728 0.120 Uiso 1 1 calc R U . H 1
H30B H 0.178223 0.188732 0.642450 0.120 Uiso 1 1 calc R U . H 1
H30C H 0.262146 0.230732 0.662201 0.120 Uiso 1 1 calc R U . H 1
C31P C 0.2608(6) 0.4638(5) 0.6528(5) 0.0509(18) Uani 1 1 d . . . H 1
H31A H 0.241176 0.442106 0.709126 0.061 Uiso 1 1 calc R U . H 1
H31B H 0.258952 0.527832 0.646787 0.061 Uiso 1 1 calc R U . H 1
C32P C 0.3606(7) 0.4323(7) 0.6190(8) 0.079(3) Uani 1 1 d . . . H 1
H32A H 0.401712 0.453070 0.645985 0.118 Uiso 1 1 calc R U . H 1
H32B H 0.363199 0.368904 0.625849 0.118 Uiso 1 1 calc R U . H 1
H32C H 0.380979 0.454645 0.563499 0.118 Uiso 1 1 calc R U . H 1
C33P C 0.3265(6) 0.7176(5) 0.4113(5) 0.0521(19) Uani 1 1 d . . . H 1
H33A H 0.326651 0.778773 0.387148 0.063 Uiso 1 1 calc R U . H 1
H33B H 0.303760 0.716208 0.468361 0.063 Uiso 1 1 calc R U . H 1
C34P C 0.4256(7) 0.6806(9) 0.3913(9) 0.088(3) Uani 1 1 d . . . H 1
H34A H 0.465302 0.714685 0.410113 0.132 Uiso 1 1 calc R U . H 1
H34B H 0.426235 0.620402 0.416036 0.132 Uiso 1 1 calc R U . H 1
H34C H 0.449135 0.682992 0.334792 0.132 Uiso 1 1 calc R U . H 1
C35P C 0.2688(7) 0.7552(5) 0.2493(6) 0.065(3) Uani 1 1 d . . . H 1
H35A H 0.283294 0.806147 0.269901 0.078 Uiso 1 1 calc R U . H 1
H35B H 0.218275 0.772399 0.223872 0.078 Uiso 1 1 calc R U . H 1
C36P C 0.3560(11) 0.7273(8) 0.1884(7) 0.102(4) Uani 1 1 d . . . H 1
H36A H 0.375188 0.775456 0.146396 0.153 Uiso 1 1 calc R U . H 1
H36B H 0.406569 0.711336 0.213149 0.153 Uiso 1 1 calc R U . H 1
H36C H 0.341572 0.677600 0.167136 0.153 Uiso 1 1 calc R U . H 1
C1S C 0.2654(9) 0.3810(7) -0.1138(8) 0.083(3) Uani 1 1 d . . . I 1
H1S H 0.268859 0.440921 -0.111815 0.100 Uiso 1 1 calc R U . I 1
C2S C 0.3395(11) 0.3364(8) -0.1601(9) 0.092(4) Uani 1 1 d . . . I 1
H2S H 0.393659 0.367716 -0.187808 0.111 Uiso 1 1 calc R U . I 1
C3S C 0.3385(15) 0.2544(10) -0.1675(9) 0.113(5) Uani 1 1 d . . . I 1
H3S H 0.388961 0.227065 -0.200803 0.136 Uiso 1 1 calc R U . I 1
C4S C 0.2566(14) 0.2079(8) -0.1222(11) 0.111(5) Uani 1 1 d . . . I 1
H4S H 0.252994 0.148162 -0.125074 0.133 Uiso 1 1 calc R U . I 1
C5S C 0.1826(11) 0.2496(10) -0.0740(10) 0.103(5) Uani 1 1 d . . . I 1
H5S H 0.128866 0.219471 -0.043138 0.123 Uiso 1 1 calc R U . I 1
C6S C 0.1917(9) 0.3377(9) -0.0737(7) 0.084(3) Uani 1 1 d . . . I 1
H6S H 0.141631 0.367814 -0.042662 0.101 Uiso 1 1 calc R U . I 1
C7S C -0.0121(16) -0.0308(19) 0.2004(11) 0.241(10) Uani 1 1 d G U . J 1
H7S H -0.055596 -0.037814 0.250163 0.289 Uiso 1 1 calc R U . J 1
C8S C -0.0119(17) 0.0467(16) 0.1496(16) 0.238(10) Uani 1 1 d G U . J 1
H8S H -0.055244 0.092029 0.164931 0.286 Uiso 1 1 calc R U . J 1
C9S C 0.052(2) 0.0571(15) 0.0760(14) 0.254(10) Uani 1 1 d G U . J 1
H9S H 0.052605 0.109461 0.041605 0.305 Uiso 1 1 calc R U . J 1
C10S C 0.1166(17) -0.0100(19) 0.0533(11) 0.252(11) Uani 1 1 d G U . J 1
H10S H 0.160104 -0.002949 0.003510 0.302 Uiso 1 1 calc R U . J 1
C11S C 0.1164(18) -0.0874(16) 0.1041(15) 0.250(11) Uani 1 1 d G U . J 1
H11S H 0.159754 -0.132791 0.088740 0.301 Uiso 1 1 calc R U . J 1
C12S C 0.052(2) -0.0978(15) 0.1777(13) 0.255(11) Uani 1 1 d G U . J 1
H12S H 0.051905 -0.150225 0.212067 0.305 Uiso 1 1 calc R U . J 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 N1 2.003(8) . ?
Lu1 Ho2 3.492(6) . ?
Lu1 Ho1 3.496(9) . ?
Ho1 N1 2.032(6) . ?
Ho1 Ho2 3.489(4) . ?
Ho2 N1 2.018(6) . ?
Lu2 Ho4 3.109(6) . ?
Lu2 Ho3 3.704(6) . ?
Ho3 Ho4 3.393(4) . ?
Ho5 Ho8 3.363(11) . ?
Ho6 Lu3 3.345(8) . ?
Ho6 Ho7 3.403(6) . ?
Ho7 Lu3 3.538(7) . ?
Ho10 Ho11 3.168(17) . ?
C1A C2A 1.40(2) . ?
C1A C45A 1.40(3) . ?
C1A C5A 1.58(2) . ?
C2A C3A 1.51(2) . ?
C2A C42A 1.53(3) . ?
C3A C68A 1.24(3) . ?
C3A C4A 1.52(2) . ?
C4A C5A 1.38(2) . ?
C4A C9A 1.44(3) . ?
C5A C6A 1.23(2) . ?
C6A C7A 1.39(3) . ?
C6A C67A 1.53(3) . ?
C7A C8A 1.45(2) . ?
C7A C66A 1.51(2) . ?
C8A C9A 1.40(3) . ?
C8A C13A 1.49(2) . ?
C9A C10A 1.25(2) . ?
C10A C73A 1.39(2) . ?
C10A C11A 1.50(2) . ?
C11A C12A 1.42(2) . ?
C11A C74A 1.42(2) . ?
C12A C13A 1.43(3) . ?
C12A C17A 1.48(3) . ?
C13A C14A 1.43(2) . ?
C14A C66A 1.54(2) . ?
C14A C15A 1.57(3) . ?
C15A C59A 1.29(3) . ?
C15A C16A 1.34(3) . ?
C16A C20A 1.39(3) . ?
C16A C17A 1.48(3) . ?
C17A C18A 1.45(3) . ?
C18A C75A 1.41(2) . ?
C18A C19A 1.42(3) . ?
C19A C24A 1.45(3) . ?
C19A C20A 1.58(3) . ?
C20A C21A 1.38(3) . ?
C21A C58A 1.51(3) . ?
C21A C22A 1.51(3) . ?
C22A C23A 1.49(2) . ?
C22A C55A 1.56(3) . ?
C23A C24A 1.39(3) . ?
C23A C28A 1.73(3) . ?
C24A C25A 1.48(3) . ?
C25A C76A 1.34(3) . ?
C25A C26A 1.54(3) . ?
C26A C78A 1.28(3) . ?
C26A C27A 1.55(3) . ?
C27A C28A 1.15(3) . ?
C27A C32A 1.47(3) . ?
C28A C29A 1.43(2) . ?
C29A C30A 1.50(3) . ?
C29A C55A 1.62(2) . ?
C30A C54A 1.28(3) . ?
C30A C31A 1.39(3) . ?
C31A C32A 1.45(3) . ?
C31A C35A 1.52(3) . ?
C32A C33A 1.35(2) . ?
C33A C79A 1.37(3) . ?
C33A C34A 1.61(3) . ?
C34A C35A 1.30(2) . ?
C34A C39A 1.54(3) . ?
C35A C36A 1.34(3) . ?
C36A C37A 1.48(3) . ?
C36A C50A 1.49(3) . ?
C37A C49A 1.39(3) . ?
C37A C38A 1.59(3) . ?
C38A C39A 1.36(2) . ?
C38A C43A 1.56(3) . ?
C39A C40A 1.37(3) . ?
C40A C41A 1.45(3) . ?
C40A C80A 1.59(3) . ?
C41A C69A 1.46(3) . ?
C41A C42A 1.58(3) . ?
C42A C43A 1.30(2) . ?
C43A C44A 1.54(3) . ?
C44A C45A 1.40(3) . ?
C44A C49A 1.56(3) . ?
C45A C46A 1.43(3) . ?
C46A C47A 1.32(2) . ?
C46A C67A 1.48(2) . ?
C47A C63A 1.37(2) . ?
C47A C48A 1.51(3) . ?
C48A C49A 1.27(3) . ?
C48A C51A 1.40(3) . ?
C50A C51A 1.42(2) . ?
C50A C54A 1.45(2) . ?
C51A C52A 1.32(2) . ?
C52A C53A 1.42(2) . ?
C52A C62A 1.45(2) . ?
C53A C56A 1.29(3) . ?
C53A C54A 1.39(2) . ?
C55A C56A 1.35(3) . ?
C56A C57A 1.51(3) . ?
C57A C61A 1.30(3) . ?
C57A C58A 1.44(3) . ?
C58A C59A 1.45(3) . ?
C59A C60A 1.47(3) . ?
C60A C65A 1.47(3) . ?
C60A C61A 1.55(3) . ?
C61A C62A 1.39(3) . ?
C62A C63A 1.38(2) . ?
C63A C64A 1.48(2) . ?
C64A C67A 1.37(2) . ?
C64A C65A 1.43(3) . ?
C65A C66A 1.31(2) . ?
C68A C73A 1.30(3) . ?
C68A C69A 1.50(3) . ?
C69A C70A 1.18(3) . ?
C70A C71A 1.46(3) . ?
C70A C80A 1.52(3) . ?
C71A C77A 1.25(3) . ?
C71A C72A 1.42(3) . ?
C72A C73A 1.40(2) . ?
C72A C74A 1.40(2) . ?
C74A C75A 1.29(2) . ?
C75A C76A 1.45(3) . ?
C76A C77A 1.40(3) . ?
C77A C78A 1.61(3) . ?
C78A C79A 1.38(3) . ?
C79A C80A 1.37(3) . ?
Ni1P N1P 1.949(6) . ?
Ni1P N3P 1.957(5) . ?
Ni1P N2P 1.963(5) . ?
Ni1P N4P 1.973(5) . ?
N1P C2P 1.383(8) . ?
N1P C20P 1.392(8) . ?
N2P C9P 1.355(8) . ?
N2P C6P 1.384(8) . ?
N3P C11P 1.381(8) . ?
N3P C14P 1.394(8) . ?
N4P C16P 1.366(8) . ?
N4P C19P 1.374(9) . ?
C1P C19P 1.372(11) . ?
C1P C2P 1.379(10) . ?
C1P H1P 0.9400 . ?
C2P C3P 1.451(10) . ?
C3P C4P 1.342(10) . ?
C3P C21P 1.491(10) . ?
C4P C20P 1.449(9) . ?
C4P C23P 1.492(10) . ?
C5P C6P 1.369(10) . ?
C5P C20P 1.377(9) . ?
C5P H5P 0.9400 . ?
C6P C7P 1.435(8) . ?
C7P C8P 1.343(10) . ?
C7P C25P 1.512(9) . ?
C8P C9P 1.465(8) . ?
C8P C27P 1.493(9) . ?
C9P C10P 1.385(9) . ?
C10P C11P 1.365(9) . ?
C10P H10P 0.9400 . ?
C11P C12P 1.458(9) . ?
C12P C13P 1.332(10) . ?
C12P C29P 1.489(10) . ?
C13P C14P 1.444(10) . ?
C13P C31P 1.500(9) . ?
C14P C15P 1.365(9) . ?
C15P C16P 1.373(10) . ?
C15P H15P 0.9400 . ?
C16P C17P 1.449(9) . ?
C17P C18P 1.348(12) . ?
C17P C33P 1.515(10) . ?
C18P C19P 1.460(9) . ?
C18P C35P 1.485(10) . ?
C21P C22P 1.530(19) . ?
C21P H21A 0.9800 . ?
C21P H21B 0.9800 . ?
C22P H22A 0.9700 . ?
C22P H22B 0.9700 . ?
C22P H22C 0.9700 . ?
C23P C24P 1.518(15) . ?
C23P H23A 0.9800 . ?
C23P H23B 0.9800 . ?
C24P H24A 0.9700 . ?
C24P H24B 0.9700 . ?
C24P H24C 0.9700 . ?
C25P C26P 1.538(15) . ?
C25P H25A 0.9800 . ?
C25P H25B 0.9800 . ?
C26P H26A 0.9700 . ?
C26P H26B 0.9700 . ?
C26P H26C 0.9700 . ?
C27P C28P 1.529(12) . ?
C27P H27A 0.9800 . ?
C27P H27B 0.9800 . ?
C28P H28A 0.9700 . ?
C28P H28B 0.9700 . ?
C28P H28C 0.9700 . ?
C29P C30P 1.516(14) . ?
C29P H29A 0.9800 . ?
C29P H29B 0.9800 . ?
C30P H30A 0.9700 . ?
C30P H30B 0.9700 . ?
C30P H30C 0.9700 . ?
C31P C32P 1.515(13) . ?
C31P H31A 0.9800 . ?
C31P H31B 0.9800 . ?
C32P H32A 0.9700 . ?
C32P H32B 0.9700 . ?
C32P H32C 0.9700 . ?
C33P C34P 1.507(14) . ?
C33P H33A 0.9800 . ?
C33P H33B 0.9800 . ?
C34P H34A 0.9700 . ?
C34P H34B 0.9700 . ?
C34P H34C 0.9700 . ?
C35P C36P 1.528(18) . ?
C35P H35A 0.9800 . ?
C35P H35B 0.9800 . ?
C36P H36A 0.9700 . ?
C36P H36B 0.9700 . ?
C36P H36C 0.9700 . ?
C1S C6S 1.294(17) . ?
C1S C2S 1.39(2) . ?
C1S H1S 0.9400 . ?
C2S C3S 1.299(19) . ?
C2S H2S 0.9400 . ?
C3S C4S 1.43(2) . ?
C3S H3S 0.9400 . ?
C4S C5S 1.39(2) . ?
C4S H4S 0.9400 . ?
C5S C6S 1.381(19) . ?
C5S H5S 0.9400 . ?
C6S H6S 0.9400 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9400 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9400 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9400 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9400 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9400 . ?
C12S H12S 0.9400 . ?

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 Ho2 29.82(17) . . ?
N1 Lu1 Ho1 30.2(2) . . ?
Ho2 Lu1 Ho1 59.91(14) . . ?
N1 Ho1 Ho2 30.39(19) . . ?
N1 Ho1 Lu1 29.72(19) . . ?
Ho2 Ho1 Lu1 60.00(12) . . ?
N1 Ho2 Ho1 30.64(18) . . ?
N1 Ho2 Lu1 29.6(2) . . ?
Ho1 Ho2 Lu1 60.10(16) . . ?
Lu1 N1 Ho2 120.6(3) . . ?
Lu1 N1 Ho1 120.1(4) . . ?
Ho2 N1 Ho1 119.0(3) . . ?
Ho4 Lu2 Ho3 58.96(11) . . ?
Ho4 Ho3 Lu2 51.73(14) . . ?
Lu2 Ho4 Ho3 69.32(16) . . ?
Lu3 Ho6 Ho7 63.24(17) . . ?
Ho6 Ho7 Lu3 57.57(18) . . ?
Ho6 Lu3 Ho7 59.19(16) . . ?
C2A C1A C45A 122.5(15) . . ?
C2A C1A C5A 105.5(13) . . ?
C45A C1A C5A 125.3(17) . . ?
C1A C2A C3A 113.1(14) . . ?
C1A C2A C42A 119.1(14) . . ?
C3A C2A C42A 116.9(17) . . ?
C68A C3A C2A 132(2) . . ?
C68A C3A C4A 118(2) . . ?
C2A C3A C4A 101.7(13) . . ?
C5A C4A C9A 119.6(18) . . ?
C5A C4A C3A 113.0(15) . . ?
C9A C4A C3A 117.4(18) . . ?
C6A C5A C4A 134(2) . . ?
C6A C5A C1A 112(2) . . ?
C4A C5A C1A 106.2(14) . . ?
C5A C6A C7A 108(2) . . ?
C5A C6A C67A 123(2) . . ?
C7A C6A C67A 120.5(15) . . ?
C6A C7A C8A 127.1(17) . . ?
C6A C7A C66A 115.6(14) . . ?
C8A C7A C66A 107.0(14) . . ?
C9A C8A C7A 119.0(19) . . ?
C9A C8A C13A 120.2(18) . . ?
C7A C8A C13A 109.2(14) . . ?
C10A C9A C8A 130(2) . . ?
C10A C9A C4A 112(2) . . ?
C8A C9A C4A 112(2) . . ?
C9A C10A C73A 131(2) . . ?
C9A C10A C11A 113(2) . . ?
C73A C10A C11A 105.9(15) . . ?
C12A C11A C74A 119.9(18) . . ?
C12A C11A C10A 122.9(18) . . ?
C74A C11A C10A 106.3(14) . . ?
C11A C12A C13A 121(2) . . ?
C11A C12A C17A 121(2) . . ?
C13A C12A C17A 111.9(18) . . ?
C12A C13A C14A 125.9(18) . . ?
C12A C13A C8A 112.9(17) . . ?
C14A C13A C8A 110.2(14) . . ?
C13A C14A C66A 106.3(14) . . ?
C13A C14A C15A 119.6(17) . . ?
C66A C14A C15A 123.2(17) . . ?
C59A C15A C16A 126(2) . . ?
C59A C15A C14A 113(2) . . ?
C16A C15A C14A 114(2) . . ?
C15A C16A C20A 124(2) . . ?
C15A C16A C17A 125(2) . . ?
C20A C16A C17A 104.8(19) . . ?
C18A C17A C12A 113.0(19) . . ?
C18A C17A C16A 114(2) . . ?
C12A C17A C16A 122.8(19) . . ?
C75A C18A C19A 122(2) . . ?
C75A C18A C17A 123(2) . . ?
C19A C18A C17A 104.2(18) . . ?
C18A C19A C24A 130(2) . . ?
C18A C19A C20A 108.2(18) . . ?
C24A C19A C20A 115.1(14) . . ?
C21A C20A C16A 114.2(18) . . ?
C21A C20A C19A 124.5(15) . . ?
C16A C20A C19A 108.2(18) . . ?
C20A C21A C58A 123(2) . . ?
C20A C21A C22A 115.7(14) . . ?
C58A C21A C22A 114(2) . . ?
C23A C22A C21A 119.9(14) . . ?
C23A C22A C55A 113.0(14) . . ?
C21A C22A C55A 113.0(17) . . ?
C24A C23A C22A 122.4(15) . . ?
C24A C23A C28A 120.2(17) . . ?
C22A C23A C28A 104.3(13) . . ?
C23A C24A C19A 121.5(15) . . ?
C23A C24A C25A 126(2) . . ?
C19A C24A C25A 103(2) . . ?
C76A C25A C24A 130(2) . . ?
C76A C25A C26A 112(2) . . ?
C24A C25A C26A 109(2) . . ?
C78A C26A C25A 104(2) . . ?
C78A C26A C27A 122(3) . . ?
C25A C26A C27A 123(2) . . ?
C28A C27A C32A 116(3) . . ?
C28A C27A C26A 129(3) . . ?
C32A C27A C26A 107(2) . . ?
C27A C28A C29A 131(3) . . ?
C27A C28A C23A 112(2) . . ?
C29A C28A C23A 106.0(13) . . ?
C28A C29A C30A 118.2(17) . . ?
C28A C29A C55A 112.8(14) . . ?
C30A C29A C55A 118.2(17) . . ?
C54A C30A C31A 135(2) . . ?
C54A C30A C29A 108(2) . . ?
C31A C30A C29A 111(2) . . ?
C30A C31A C32A 124(2) . . ?
C30A C31A C35A 120(2) . . ?
C32A C31A C35A 105.1(18) . . ?
C33A C32A C31A 114(2) . . ?
C33A C32A C27A 120(2) . . ?
C31A C32A C27A 118(2) . . ?
C32A C33A C79A 133(2) . . ?
C32A C33A C34A 101.3(19) . . ?
C79A C33A C34A 116.1(14) . . ?
C35A C34A C39A 118.2(19) . . ?
C35A C34A C33A 111.2(19) . . ?
C39A C34A C33A 119.5(13) . . ?
C34A C35A C36A 134(2) . . ?
C34A C35A C31A 108(2) . . ?
C36A C35A C31A 107.8(19) . . ?
C35A C36A C37A 114(2) . . ?
C35A C36A C50A 128(2) . . ?
C37A C36A C50A 112(2) . . ?
C49A C37A C36A 119.4(19) . . ?
C49A C37A C38A 113.1(19) . . ?
C36A C37A C38A 113.7(18) . . ?
C39A C38A C43A 119.7(19) . . ?
C39A C38A C37A 125(2) . . ?
C43A C38A C37A 105.2(17) . . ?
C38A C39A C40A 123(2) . . ?
C38A C39A C34A 113.0(19) . . ?
C40A C39A C34A 117.7(15) . . ?
C39A C40A C41A 124.9(19) . . ?
C39A C40A C80A 120.8(15) . . ?
C41A C40A C80A 106.3(19) . . ?
C40A C41A C69A 106(2) . . ?
C40A C41A C42A 109.4(19) . . ?
C69A C41A C42A 130(2) . . ?
C43A C42A C2A 117.0(15) . . ?
C43A C42A C41A 128(2) . . ?
C2A C42A C41A 107.2(18) . . ?
C42A C43A C44A 123.4(15) . . ?
C42A C43A C38A 115.1(18) . . ?
C44A C43A C38A 104.2(17) . . ?
C45A C44A C43A 116.8(15) . . ?
C45A C44A C49A 124.2(19) . . ?
C43A C44A C49A 111.1(18) . . ?
C44A C45A C1A 120.2(15) . . ?
C44A C45A C46A 106(2) . . ?
C1A C45A C46A 125(2) . . ?
C47A C46A C45A 135(2) . . ?
C47A C46A C67A 110.7(15) . . ?
C45A C46A C67A 105(2) . . ?
C46A C47A C63A 110.7(17) . . ?
C46A C47A C48A 114.6(18) . . ?
C63A C47A C48A 126.6(19) . . ?
C49A C48A C51A 124(3) . . ?
C49A C48A C47A 119(2) . . ?
C51A C48A C47A 110(2) . . ?
C48A C49A C37A 125(2) . . ?
C48A C49A C44A 120(2) . . ?
C37A C49A C44A 105.9(18) . . ?
C51A C50A C54A 105.3(14) . . ?
C51A C50A C36A 123.7(19) . . ?
C54A C50A C36A 122.0(18) . . ?
C52A C51A C48A 124(2) . . ?
C52A C51A C50A 111.8(15) . . ?
C48A C51A C50A 115.7(19) . . ?
C51A C52A C53A 106.8(15) . . ?
C51A C52A C62A 124.0(19) . . ?
C53A C52A C62A 119.6(15) . . ?
C56A C53A C54A 116(2) . . ?
C56A C53A C52A 124.5(17) . . ?
C54A C53A C52A 110.1(15) . . ?
C30A C54A C53A 137(2) . . ?
C30A C54A C50A 107.4(19) . . ?
C53A C54A C50A 106.1(15) . . ?
C56A C55A C22A 131(2) . . ?
C56A C55A C29A 115(2) . . ?
C22A C55A C29A 103.7(13) . . ?
C53A C56A C55A 125(2) . . ?
C53A C56A C57A 114.0(17) . . ?
C55A C56A C57A 116(2) . . ?
C61A C57A C58A 110(2) . . ?
C61A C57A C56A 123.3(17) . . ?
C58A C57A C56A 116.3(19) . . ?
C57A C58A C59A 107(2) . . ?
C57A C58A C21A 129(2) . . ?
C59A C58A C21A 115(2) . . ?
C15A C59A C58A 118(2) . . ?
C15A C59A C60A 123(2) . . ?
C58A C59A C60A 110(2) . . ?
C59A C60A C65A 125.5(19) . . ?
C59A C60A C61A 99.9(18) . . ?
C65A C60A C61A 121.7(15) . . ?
C57A C61A C62A 122.5(17) . . ?
C57A C61A C60A 113.2(18) . . ?
C62A C61A C60A 116.1(14) . . ?
C63A C62A C61A 121.4(17) . . ?
C63A C62A C52A 116.7(18) . . ?
C61A C62A C52A 115.6(16) . . ?
C47A C63A C62A 118.2(18) . . ?
C47A C63A C64A 105.6(14) . . ?
C62A C63A C64A 125.4(15) . . ?
C67A C64A C65A 122.8(14) . . ?
C67A C64A C63A 109.8(13) . . ?
C65A C64A C63A 117.0(13) . . ?
C66A C65A C64A 119.3(15) . . ?
C66A C65A C60A 116.4(19) . . ?
C64A C65A C60A 117.8(15) . . ?
C65A C66A C7A 124.2(15) . . ?
C65A C66A C14A 118.3(17) . . ?
C7A C66A C14A 107.2(13) . . ?
C64A C67A C46A 103.2(14) . . ?
C64A C67A C6A 117.4(15) . . ?
C46A C67A C6A 129.8(17) . . ?
C3A C68A C73A 127(3) . . ?
C3A C68A C69A 120(2) . . ?
C73A C68A C69A 106(2) . . ?
C70A C69A C41A 113(3) . . ?
C70A C69A C68A 125(3) . . ?
C41A C69A C68A 113(2) . . ?
C69A C70A C71A 132(3) . . ?
C69A C70A C80A 117(3) . . ?
C71A C70A C80A 104(2) . . ?
C77A C71A C72A 124.8(17) . . ?
C77A C71A C70A 126(2) . . ?
C72A C71A C70A 102(2) . . ?
C73A C72A C74A 108.7(15) . . ?
C73A C72A C71A 126.1(18) . . ?
C74A C72A C71A 115.7(14) . . ?
C68A C73A C10A 114(2) . . ?
C68A C73A C72A 128(2) . . ?
C10A C73A C72A 110.5(16) . . ?
C75A C74A C72A 121.5(15) . . ?
C75A C74A C11A 121.7(18) . . ?
C72A C74A C11A 108.6(14) . . ?
C74A C75A C18A 121(2) . . ?
C74A C75A C76A 120.7(15) . . ?
C18A C75A C76A 111.0(19) . . ?
C25A C76A C77A 110(2) . . ?
C25A C76A C75A 124(2) . . ?
C77A C76A C75A 117.4(15) . . ?
C71A C77A C76A 119.9(17) . . ?
C71A C77A C78A 129(2) . . ?
C76A C77A C78A 102.4(18) . . ?
C26A C78A C79A 132(3) . . ?
C26A C78A C77A 112(2) . . ?
C79A C78A C77A 106.6(19) . . ?
C33A C79A C80A 126.0(18) . . ?
C33A C79A C78A 105(2) . . ?
C80A C79A C78A 123(2) . . ?
C79A C80A C70A 131(2) . . ?
C79A C80A C40A 119.8(15) . . ?
C70A C80A C40A 97.5(17) . . ?
N1P Ni1P N3P 177.7(2) . . ?
N1P Ni1P N2P 90.0(2) . . ?
N3P Ni1P N2P 89.9(2) . . ?
N1P Ni1P N4P 90.1(2) . . ?
N3P Ni1P N4P 89.9(2) . . ?
N2P Ni1P N4P 177.5(2) . . ?
C2P N1P C20P 103.1(5) . . ?
C2P N1P Ni1P 128.6(4) . . ?
C20P N1P Ni1P 128.3(4) . . ?
C9P N2P C6P 104.3(5) . . ?
C9P N2P Ni1P 127.7(4) . . ?
C6P N2P Ni1P 127.9(4) . . ?
C11P N3P C14P 103.3(5) . . ?
C11P N3P Ni1P 128.1(4) . . ?
C14P N3P Ni1P 128.4(4) . . ?
C16P N4P C19P 105.6(5) . . ?
C16P N4P Ni1P 127.2(4) . . ?
C19P N4P Ni1P 127.2(4) . . ?
C19P C1P C2P 124.5(6) . . ?
C19P C1P H1P 117.7 . . ?
C2P C1P H1P 117.7 . . ?
C1P C2P N1P 124.1(6) . . ?
C1P C2P C3P 124.4(6) . . ?
N1P C2P C3P 111.5(6) . . ?
C4P C3P C2P 107.2(6) . . ?
C4P C3P C21P 128.6(7) . . ?
C2P C3P C21P 124.1(7) . . ?
C3P C4P C20P 106.1(6) . . ?
C3P C4P C23P 129.7(7) . . ?
C20P C4P C23P 124.2(6) . . ?
C6P C5P C20P 124.9(6) . . ?
C6P C5P H5P 117.5 . . ?
C20P C5P H5P 117.5 . . ?
C5P C6P N2P 124.5(5) . . ?
C5P C6P C7P 124.5(6) . . ?
N2P C6P C7P 111.0(6) . . ?
C8P C7P C6P 107.6(5) . . ?
C8P C7P C25P 128.0(6) . . ?
C6P C7P C25P 124.4(6) . . ?
C7P C8P C9P 105.3(5) . . ?
C7P C8P C27P 130.6(6) . . ?
C9P C8P C27P 124.0(6) . . ?
N2P C9P C10P 125.4(5) . . ?
N2P C9P C8P 111.8(5) . . ?
C10P C9P C8P 122.7(6) . . ?
C11P C10P C9P 124.3(6) . . ?
C11P C10P H10P 117.8 . . ?
C9P C10P H10P 117.8 . . ?
C10P C11P N3P 124.4(6) . . ?
C10P C11P C12P 124.3(6) . . ?
N3P C11P C12P 111.3(5) . . ?
C13P C12P C11P 106.9(6) . . ?
C13P C12P C29P 128.9(6) . . ?
C11P C12P C29P 124.2(6) . . ?
C12P C13P C14P 107.0(6) . . ?
C12P C13P C31P 128.6(7) . . ?
C14P C13P C31P 124.2(6) . . ?
C15P C14P N3P 123.7(6) . . ?
C15P C14P C13P 124.8(6) . . ?
N3P C14P C13P 111.5(5) . . ?
C14P C15P C16P 125.1(6) . . ?
C14P C15P H15P 117.4 . . ?
C16P C15P H15P 117.4 . . ?
N4P C16P C15P 125.6(5) . . ?
N4P C16P C17P 111.0(6) . . ?
C15P C16P C17P 123.4(6) . . ?
C18P C17P C16P 106.6(6) . . ?
C18P C17P C33P 128.3(6) . . ?
C16P C17P C33P 125.1(7) . . ?
C17P C18P C19P 106.7(6) . . ?
C17P C18P C35P 128.0(7) . . ?
C19P C18P C35P 125.2(7) . . ?
C1P C19P N4P 125.5(6) . . ?
C1P C19P C18P 124.4(6) . . ?
N4P C19P C18P 110.1(6) . . ?
C5P C20P N1P 124.1(6) . . ?
C5P C20P C4P 123.8(6) . . ?
N1P C20P C4P 112.0(6) . . ?
C3P C21P C22P 113.2(9) . . ?
C3P C21P H21A 108.9 . . ?
C22P C21P H21A 108.9 . . ?
C3P C21P H21B 108.9 . . ?
C22P C21P H21B 108.9 . . ?
H21A C21P H21B 107.8 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C4P C23P C24P 114.4(7) . . ?
C4P C23P H23A 108.7 . . ?
C24P C23P H23A 108.7 . . ?
C4P C23P H23B 108.7 . . ?
C24P C23P H23B 108.7 . . ?
H23A C23P H23B 107.6 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 112.4(6) . . ?
C7P C25P H25A 109.1 . . ?
C26P C25P H25A 109.1 . . ?
C7P C25P H25B 109.1 . . ?
C26P C25P H25B 109.1 . . ?
H25A C25P H25B 107.8 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 112.8(7) . . ?
C8P C27P H27A 109.0 . . ?
C28P C27P H27A 109.0 . . ?
C8P C27P H27B 109.0 . . ?
C28P C27P H27B 109.0 . . ?
H27A C27P H27B 107.8 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 113.2(8) . . ?
C12P C29P H29A 108.9 . . ?
C30P C29P H29A 108.9 . . ?
C12P C29P H29B 108.9 . . ?
C30P C29P H29B 108.9 . . ?
H29A C29P H29B 107.7 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 112.8(7) . . ?
C13P C31P H31A 109.0 . . ?
C32P C31P H31A 109.0 . . ?
C13P C31P H31B 109.0 . . ?
C32P C31P H31B 109.0 . . ?
H31A C31P H31B 107.8 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C34P C33P C17P 113.0(7) . . ?
C34P C33P H33A 109.0 . . ?
C17P C33P H33A 109.0 . . ?
C34P C33P H33B 109.0 . . ?
C17P C33P H33B 109.0 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 112.1(8) . . ?
C18P C35P H35A 109.2 . . ?
C36P C35P H35A 109.2 . . ?
C18P C35P H35B 109.2 . . ?
C36P C35P H35B 109.2 . . ?
H35A C35P H35B 107.9 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C6S C1S C2S 118.2(12) . . ?
C6S C1S H1S 120.9 . . ?
C2S C1S H1S 120.9 . . ?
C3S C2S C1S 124.2(15) . . ?
C3S C2S H2S 117.9 . . ?
C1S C2S H2S 117.9 . . ?
C2S C3S C4S 116.5(17) . . ?
C2S C3S H3S 121.8 . . ?
C4S C3S H3S 121.8 . . ?
C5S C4S C3S 120.9(13) . . ?
C5S C4S H4S 119.6 . . ?
C3S C4S H4S 119.6 . . ?
C6S C5S C4S 116.6(13) . . ?
C6S C5S H5S 121.7 . . ?
C4S C5S H5S 121.7 . . ?
C1S C6S C5S 123.6(14) . . ?
C1S C6S H6S 118.2 . . ?
C5S C6S H6S 118.2 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C3A -145.7(16) . . . . ?
C5A C1A C2A C3A 7(2) . . . . ?
C45A C1A C2A C42A -3(3) . . . . ?
C5A C1A C2A C42A 149.9(16) . . . . ?
C1A C2A C3A C68A 139(2) . . . . ?
C42A C2A C3A C68A -5(3) . . . . ?
C1A C2A C3A C4A -7(2) . . . . ?
C42A C2A C3A C4A -150.9(15) . . . . ?
C68A C3A C4A C5A -147.9(17) . . . . ?
C2A C3A C4A C5A 4(2) . . . . ?
C68A C3A C4A C9A -3(2) . . . . ?
C2A C3A C4A C9A 149.6(15) . . . . ?
C9A C4A C5A C6A -1(3) . . . . ?
C3A C4A C5A C6A 144(2) . . . . ?
C9A C4A C5A C1A -145.1(15) . . . . ?
C3A C4A C5A C1A -0.5(19) . . . . ?
C2A C1A C5A C6A -156.7(16) . . . . ?
C45A C1A C5A C6A -5(2) . . . . ?
C2A C1A C5A C4A -3.7(18) . . . . ?
C45A C1A C5A C4A 147.7(16) . . . . ?
C4A C5A C6A C7A 8(3) . . . . ?
C1A C5A C6A C7A 150.7(15) . . . . ?
C4A C5A C6A C67A -139(2) . . . . ?
C1A C5A C6A C67A 4(3) . . . . ?
C5A C6A C7A C8A -8(2) . . . . ?
C67A C6A C7A C8A 139.7(16) . . . . ?
C5A C6A C7A C66A -148.1(15) . . . . ?
C67A C6A C7A C66A 0(2) . . . . ?
C6A C7A C8A C9A 1(2) . . . . ?
C66A C7A C8A C9A 144.1(14) . . . . ?
C6A C7A C8A C13A -142.1(16) . . . . ?
C66A C7A C8A C13A 0.8(16) . . . . ?
C7A C8A C9A C10A -144.1(19) . . . . ?
C13A C8A C9A C10A -5(3) . . . . ?
C7A C8A C9A C4A 6(2) . . . . ?
C13A C8A C9A C4A 145.3(15) . . . . ?
C5A C4A C9A C10A 149.1(17) . . . . ?
C3A C4A C9A C10A 6(2) . . . . ?
C5A C4A C9A C8A -7(2) . . . . ?
C3A C4A C9A C8A -149.7(15) . . . . ?
C8A C9A C10A C73A 140(2) . . . . ?
C4A C9A C10A C73A -10(3) . . . . ?
C8A C9A C10A C11A 0(3) . . . . ?
C4A C9A C10A C11A -149.9(14) . . . . ?
C9A C10A C11A C12A 6(2) . . . . ?
C73A C10A C11A C12A -143.9(15) . . . . ?
C9A C10A C11A C74A 149.6(14) . . . . ?
C73A C10A C11A C74A -0.1(15) . . . . ?
C74A C11A C12A C13A -146.0(15) . . . . ?
C10A C11A C12A C13A -7(2) . . . . ?
C74A C11A C12A C17A 3.1(19) . . . . ?
C10A C11A C12A C17A 142.3(15) . . . . ?
C11A C12A C13A C14A 142.2(17) . . . . ?
C17A C12A C13A C14A -9(2) . . . . ?
C11A C12A C13A C8A 1.9(19) . . . . ?
C17A C12A C13A C8A -149.6(13) . . . . ?
C9A C8A C13A C12A 4(2) . . . . ?
C7A C8A C13A C12A 146.3(13) . . . . ?
C9A C8A C13A C14A -143.0(15) . . . . ?
C7A C8A C13A C14A -0.2(17) . . . . ?
C12A C13A C14A C66A -141.6(15) . . . . ?
C8A C13A C14A C66A -0.5(16) . . . . ?
C12A C13A C14A C15A 4(2) . . . . ?
C8A C13A C14A C15A 144.8(14) . . . . ?
C13A C14A C15A C59A -148.3(16) . . . . ?
C66A C14A C15A C59A -9(2) . . . . ?
C13A C14A C15A C16A 3(2) . . . . ?
C66A C14A C15A C16A 142.4(16) . . . . ?
C59A C15A C16A C20A -5(3) . . . . ?
C14A C15A C16A C20A -151.6(17) . . . . ?
C59A C15A C16A C17A 144(2) . . . . ?
C14A C15A C16A C17A -3(2) . . . . ?
C11A C12A C17A C18A 0.7(18) . . . . ?
C13A C12A C17A C18A 152.3(13) . . . . ?
C11A C12A C17A C16A -142.5(16) . . . . ?
C13A C12A C17A C16A 9(2) . . . . ?
C15A C16A C17A C18A -146.0(18) . . . . ?
C20A C16A C17A C18A 7.3(18) . . . . ?
C15A C16A C17A C12A -3(2) . . . . ?
C20A C16A C17A C12A 150.1(15) . . . . ?
C12A C17A C18A C75A -5(2) . . . . ?
C16A C17A C18A C75A 141.6(16) . . . . ?
C12A C17A C18A C19A -150.2(13) . . . . ?
C16A C17A C18A C19A -3.7(17) . . . . ?
C75A C18A C19A C24A 2(3) . . . . ?
C17A C18A C19A C24A 147.9(16) . . . . ?
C75A C18A C19A C20A -146.9(15) . . . . ?
C17A C18A C19A C20A -1.0(16) . . . . ?
C15A C16A C20A C21A 3(3) . . . . ?
C17A C16A C20A C21A -150.5(15) . . . . ?
C15A C16A C20A C19A 146.4(16) . . . . ?
C17A C16A C20A C19A -7.3(17) . . . . ?
C18A C19A C20A C21A 144.1(18) . . . . ?
C24A C19A C20A C21A -10(2) . . . . ?
C18A C19A C20A C16A 5.6(18) . . . . ?
C24A C19A C20A C16A -148.4(15) . . . . ?
C16A C20A C21A C58A 1(3) . . . . ?
C19A C20A C21A C58A -135.7(19) . . . . ?
C16A C20A C21A C22A 147.6(18) . . . . ?
C19A C20A C21A C22A 11(3) . . . . ?
C20A C21A C22A C23A -7(3) . . . . ?
C58A C21A C22A C23A 143.3(18) . . . . ?
C20A C21A C22A C55A -143.8(17) . . . . ?
C58A C21A C22A C55A 6(2) . . . . ?
C21A C22A C23A C24A 1(3) . . . . ?
C55A C22A C23A C24A 137.8(19) . . . . ?
C21A C22A C23A C28A -140.4(17) . . . . ?
C55A C22A C23A C28A -3(2) . . . . ?
C22A C23A C24A C19A 1(3) . . . . ?
C28A C23A C24A C19A 136.0(17) . . . . ?
C22A C23A C24A C25A -139.1(19) . . . . ?
C28A C23A C24A C25A -4(3) . . . . ?
C18A C19A C24A C23A -144.0(18) . . . . ?
C20A C19A C24A C23A 3(2) . . . . ?
C18A C19A C24A C25A 4(2) . . . . ?
C20A C19A C24A C25A 151.0(14) . . . . ?
C23A C24A C25A C76A 140(2) . . . . ?
C19A C24A C25A C76A -6(3) . . . . ?
C23A C24A C25A C26A -4(2) . . . . ?
C19A C24A C25A C26A -149.4(14) . . . . ?
C76A C25A C26A C78A 2.2(19) . . . . ?
C24A C25A C26A C78A 152.6(15) . . . . ?
C76A C25A C26A C27A -141.9(18) . . . . ?
C24A C25A C26A C27A 9(2) . . . . ?
C78A C26A C27A C28A -143(3) . . . . ?
C25A C26A C27A C28A -5(3) . . . . ?
C78A C26A C27A C32A 3(2) . . . . ?
C25A C26A C27A C32A 141.1(17) . . . . ?
C32A C27A C28A C29A -8(3) . . . . ?
C26A C27A C28A C29A 136(3) . . . . ?
C32A C27A C28A C23A -147.0(16) . . . . ?
C26A C27A C28A C23A -3(3) . . . . ?
C24A C23A C28A C27A 8(3) . . . . ?
C22A C23A C28A C27A 149.8(19) . . . . ?
C24A C23A C28A C29A -141.3(16) . . . . ?
C22A C23A C28A C29A 0.7(18) . . . . ?
C27A C28A C29A C30A 5(3) . . . . ?
C23A C28A C29A C30A 145.7(14) . . . . ?
C27A C28A C29A C55A -139(2) . . . . ?
C23A C28A C29A C55A 1.9(19) . . . . ?
C28A C29A C30A C54A -151.5(15) . . . . ?
C55A C29A C30A C54A -9.7(19) . . . . ?
C28A C29A C30A C31A 5(2) . . . . ?
C55A C29A C30A C31A 146.3(14) . . . . ?
C54A C30A C31A C32A 137(2) . . . . ?
C29A C30A C31A C32A -10(2) . . . . ?
C54A C30A C31A C35A -2(3) . . . . ?
C29A C30A C31A C35A -149.3(13) . . . . ?
C30A C31A C32A C33A -143.5(17) . . . . ?
C35A C31A C32A C33A 0.9(16) . . . . ?
C30A C31A C32A C27A 8(2) . . . . ?
C35A C31A C32A C27A 152.0(14) . . . . ?
C28A C27A C32A C33A 151.2(18) . . . . ?
C26A C27A C32A C33A -0.1(19) . . . . ?
C28A C27A C32A C31A 2(2) . . . . ?
C26A C27A C32A C31A -149.5(14) . . . . ?
C31A C32A C33A C79A 140.9(19) . . . . ?
C27A C32A C33A C79A -10(3) . . . . ?
C31A C32A C33A C34A -2.1(15) . . . . ?
C27A C32A C33A C34A -152.5(13) . . . . ?
C32A C33A C34A C35A 2.8(15) . . . . ?
C79A C33A C34A C35A -147.8(14) . . . . ?
C32A C33A C34A C39A 146.1(13) . . . . ?
C79A C33A C34A C39A -4.5(19) . . . . ?
C39A C34A C35A C36A -7(3) . . . . ?
C33A C34A C35A C36A 137(2) . . . . ?
C39A C34A C35A C31A -146.1(14) . . . . ?
C33A C34A C35A C31A -2.3(15) . . . . ?
C30A C31A C35A C34A 147.3(14) . . . . ?
C32A C31A C35A C34A 1.0(15) . . . . ?
C30A C31A C35A C36A -3.1(19) . . . . ?
C32A C31A C35A C36A -149.3(12) . . . . ?
C34A C35A C36A C37A 14(3) . . . . ?
C31A C35A C36A C37A 153.4(12) . . . . ?
C34A C35A C36A C50A -135(2) . . . . ?
C31A C35A C36A C50A 4(2) . . . . ?
C35A C36A C37A C49A -146.1(15) . . . . ?
C50A C36A C37A C49A 8.3(18) . . . . ?
C35A C36A C37A C38A -8.4(18) . . . . ?
C50A C36A C37A C38A 145.9(12) . . . . ?
C49A C37A C38A C39A 138.0(17) . . . . ?
C36A C37A C38A C39A -2(2) . . . . ?
C49A C37A C38A C43A -7.5(16) . . . . ?
C36A C37A C38A C43A -147.8(13) . . . . ?
C43A C38A C39A C40A 0(2) . . . . ?
C37A C38A C39A C40A -141.5(18) . . . . ?
C43A C38A C39A C34A 150.2(15) . . . . ?
C37A C38A C39A C34A 9(2) . . . . ?
C35A C34A C39A C38A -6(2) . . . . ?
C33A C34A C39A C38A -146.5(13) . . . . ?
C35A C34A C39A C40A 146.6(17) . . . . ?
C33A C34A C39A C40A 6(2) . . . . ?
C38A C39A C40A C41A 2(3) . . . . ?
C34A C39A C40A C41A -147.8(17) . . . . ?
C38A C39A C40A C80A 146.1(16) . . . . ?
C34A C39A C40A C80A -3(2) . . . . ?
C39A C40A C41A C69A 144.7(18) . . . . ?
C80A C40A C41A C69A -4.1(17) . . . . ?
C39A C40A C41A C42A 0(3) . . . . ?
C80A C40A C41A C42A -148.6(15) . . . . ?
C1A C2A C42A C43A 7(3) . . . . ?
C3A C2A C42A C43A 149.1(18) . . . . ?
C1A C2A C42A C41A -144.7(17) . . . . ?
C3A C2A C42A C41A -3(2) . . . . ?
C40A C41A C42A C43A -3(3) . . . . ?
C69A C41A C42A C43A -137(2) . . . . ?
C40A C41A C42A C2A 144.5(16) . . . . ?
C69A C41A C42A C2A 11(3) . . . . ?
C2A C42A C43A C44A -11(3) . . . . ?
C41A C42A C43A C44A 134(2) . . . . ?
C2A C42A C43A C38A -140.8(17) . . . . ?
C41A C42A C43A C38A 4(3) . . . . ?
C39A C38A C43A C42A -2(2) . . . . ?
C37A C38A C43A C42A 145.6(15) . . . . ?
C39A C38A C43A C44A -140.6(15) . . . . ?
C37A C38A C43A C44A 7.3(14) . . . . ?
C42A C43A C44A C45A 11(3) . . . . ?
C38A C43A C44A C45A 145.0(14) . . . . ?
C42A C43A C44A C49A -139.2(19) . . . . ?
C38A C43A C44A C49A -5.4(16) . . . . ?
C43A C44A C45A C1A -6(2) . . . . ?
C49A C44A C45A C1A 140.4(16) . . . . ?
C43A C44A C45A C46A -154.9(14) . . . . ?
C49A C44A C45A C46A -9(2) . . . . ?
C2A C1A C45A C44A 2(2) . . . . ?
C5A C1A C45A C44A -144.6(17) . . . . ?
C2A C1A C45A C46A 145.1(19) . . . . ?
C5A C1A C45A C46A -2(3) . . . . ?
C44A C45A C46A C47A 14(3) . . . . ?
C1A C45A C46A C47A -133(2) . . . . ?
C44A C45A C46A C67A 155.1(13) . . . . ?
C1A C45A C46A C67A 8(2) . . . . ?
C45A C46A C47A C63A 142(2) . . . . ?
C67A C46A C47A C63A 1.8(18) . . . . ?
C45A C46A C47A C48A -9(3) . . . . ?
C67A C46A C47A C48A -149.1(13) . . . . ?
C46A C47A C48A C49A -2(2) . . . . ?
C63A C47A C48A C49A -147.0(17) . . . . ?
C46A C47A C48A C51A 150.1(14) . . . . ?
C63A C47A C48A C51A 5(2) . . . . ?
C51A C48A C49A C37A -1(3) . . . . ?
C47A C48A C49A C37A 146.5(17) . . . . ?
C51A C48A C49A C44A -143.1(18) . . . . ?
C47A C48A C49A C44A 4(2) . . . . ?
C36A C37A C49A C48A -5(2) . . . . ?
C38A C37A C49A C48A -142.5(17) . . . . ?
C36A C37A C49A C44A 141.9(14) . . . . ?
C38A C37A C49A C44A 4.0(16) . . . . ?
C45A C44A C49A C48A 1(2) . . . . ?
C43A C44A C49A C48A 149.3(16) . . . . ?
C45A C44A C49A C37A -146.9(16) . . . . ?
C43A C44A C49A C37A 1.0(16) . . . . ?
C35A C36A C50A C51A 142.2(18) . . . . ?
C37A C36A C50A C51A -7.9(18) . . . . ?
C35A C36A C50A C54A 0(2) . . . . ?
C37A C36A C50A C54A -150.1(14) . . . . ?
C49A C48A C51A C52A 146.9(18) . . . . ?
C47A C48A C51A C52A -3.0(19) . . . . ?
C49A C48A C51A C50A 2(2) . . . . ?
C47A C48A C51A C50A -148.3(13) . . . . ?
C54A C50A C51A C52A 1.3(16) . . . . ?
C36A C50A C51A C52A -146.1(13) . . . . ?
C54A C50A C51A C48A 150.7(12) . . . . ?
C36A C50A C51A C48A 3(2) . . . . ?
C48A C51A C52A C53A -148.1(14) . . . . ?
C50A C51A C52A C53A -1.7(16) . . . . ?
C48A C51A C52A C62A -2(2) . . . . ?
C50A C51A C52A C62A 143.9(14) . . . . ?
C51A C52A C53A C56A 145.7(15) . . . . ?
C62A C52A C53A C56A -2(2) . . . . ?
C51A C52A C53A C54A 1.5(16) . . . . ?
C62A C52A C53A C54A -146.0(13) . . . . ?
C31A C30A C54A C53A -133(3) . . . . ?
C29A C30A C54A C53A 14(3) . . . . ?
C31A C30A C54A C50A 6(3) . . . . ?
C29A C30A C54A C50A 153.8(12) . . . . ?
C56A C53A C54A C30A -8(3) . . . . ?
C52A C53A C54A C30A 139(2) . . . . ?
C56A C53A C54A C50A -148.3(14) . . . . ?
C52A C53A C54A C50A -0.7(16) . . . . ?
C51A C50A C54A C30A -152.9(13) . . . . ?
C36A C50A C54A C30A -4.8(19) . . . . ?
C51A C50A C54A C53A -0.3(15) . . . . ?
C36A C50A C54A C53A 147.8(13) . . . . ?
C23A C22A C55A C56A -139(2) . . . . ?
C21A C22A C55A C56A 2(3) . . . . ?
C23A C22A C55A C29A 4(2) . . . . ?
C21A C22A C55A C29A 144.5(14) . . . . ?
C28A C29A C55A C56A 146.2(16) . . . . ?
C30A C29A C55A C56A 2(2) . . . . ?
C28A C29A C55A C22A -4(2) . . . . ?
C30A C29A C55A C22A -147.5(15) . . . . ?
C54A C53A C56A C55A -3(3) . . . . ?
C52A C53A C56A C55A -145.6(18) . . . . ?
C54A C53A C56A C57A 149.8(13) . . . . ?
C52A C53A C56A C57A 7(2) . . . . ?
C22A C55A C56A C53A 144(2) . . . . ?
C29A C55A C56A C53A 5(3) . . . . ?
C22A C55A C56A C57A -8(3) . . . . ?
C29A C55A C56A C57A -148.1(14) . . . . ?
C53A C56A C57A C61A -8(2) . . . . ?
C55A C56A C57A C61A 147.2(17) . . . . ?
C53A C56A C57A C58A -149.0(16) . . . . ?
C55A C56A C57A C58A 7(2) . . . . ?
C61A C57A C58A C59A 0.7(18) . . . . ?
C56A C57A C58A C59A 146.4(14) . . . . ?
C61A C57A C58A C21A -144(2) . . . . ?
C56A C57A C58A C21A 1(3) . . . . ?
C20A C21A C58A C57A 140(2) . . . . ?
C22A C21A C58A C57A -8(3) . . . . ?
C20A C21A C58A C59A -3(3) . . . . ?
C22A C21A C58A C59A -150.9(17) . . . . ?
C16A C15A C59A C58A 1(3) . . . . ?
C14A C15A C59A C58A 148.7(16) . . . . ?
C16A C15A C59A C60A -142.9(19) . . . . ?
C14A C15A C59A C60A 4(2) . . . . ?
C57A C58A C59A C15A -148.4(16) . . . . ?
C21A C58A C59A C15A 2(3) . . . . ?
C57A C58A C59A C60A 0.1(18) . . . . ?
C21A C58A C59A C60A 150.8(16) . . . . ?
C15A C59A C60A C65A 5(3) . . . . ?
C58A C59A C60A C65A -141.9(16) . . . . ?
C15A C59A C60A C61A 146.1(17) . . . . ?
C58A C59A C60A C61A -0.7(15) . . . . ?
C58A C57A C61A C62A 146.1(15) . . . . ?
C56A C57A C61A C62A 3(2) . . . . ?
C58A C57A C61A C60A -1.2(17) . . . . ?
C56A C57A C61A C60A -144.0(14) . . . . ?
C59A C60A C61A C57A 1.2(15) . . . . ?
C65A C60A C61A C57A 144.3(15) . . . . ?
C59A C60A C61A C62A -148.3(13) . . . . ?
C65A C60A C61A C62A -5(2) . . . . ?
C57A C61A C62A C63A -148.2(15) . . . . ?
C60A C61A C62A C63A -2(2) . . . . ?
C57A C61A C62A C52A 3(2) . . . . ?
C60A C61A C62A C52A 149.2(12) . . . . ?
C51A C52A C62A C63A 7(2) . . . . ?
C53A C52A C62A C63A 148.6(14) . . . . ?
C51A C52A C62A C61A -145.4(15) . . . . ?
C53A C52A C62A C61A -3.9(19) . . . . ?
C46A C47A C63A C62A -147.0(14) . . . . ?
C48A C47A C63A C62A 0(2) . . . . ?
C46A C47A C63A C64A -0.6(17) . . . . ?
C48A C47A C63A C64A 146.0(14) . . . . ?
C61A C62A C63A C47A 145.5(14) . . . . ?
C52A C62A C63A C47A -5.2(19) . . . . ?
C61A C62A C63A C64A 6(2) . . . . ?
C52A C62A C63A C64A -144.3(14) . . . . ?
C47A C63A C64A C67A -0.9(16) . . . . ?
C62A C63A C64A C67A 142.4(15) . . . . ?
C47A C63A C64A C65A -146.9(13) . . . . ?
C62A C63A C64A C65A -4(2) . . . . ?
C67A C64A C65A C66A 6(2) . . . . ?
C63A C64A C65A C66A 147.4(15) . . . . ?
C67A C64A C65A C60A -144.6(14) . . . . ?
C63A C64A C65A C60A -3(2) . . . . ?
C59A C60A C65A C66A -10(2) . . . . ?
C61A C60A C65A C66A -144.0(15) . . . . ?
C59A C60A C65A C64A 141.1(16) . . . . ?
C61A C60A C65A C64A 8(2) . . . . ?
C64A C65A C66A C7A -5(2) . . . . ?
C60A C65A C66A C7A 146.0(14) . . . . ?
C64A C65A C66A C14A -145.8(14) . . . . ?
C60A C65A C66A C14A 5(2) . . . . ?
C6A C7A C66A C65A 2(2) . . . . ?
C8A C7A C66A C65A -145.3(16) . . . . ?
C6A C7A C66A C14A 146.7(14) . . . . ?
C8A C7A C66A C14A -1.0(15) . . . . ?
C13A C14A C66A C65A 147.6(14) . . . . ?
C15A C14A C66A C65A 4(2) . . . . ?
C13A C14A C66A C7A 0.9(15) . . . . ?
C15A C14A C66A C7A -142.8(14) . . . . ?
C65A C64A C67A C46A 145.5(14) . . . . ?
C63A C64A C67A C46A 1.8(16) . . . . ?
C65A C64A C67A C6A -4(2) . . . . ?
C63A C64A C67A C6A -147.8(13) . . . . ?
C47A C46A C67A C64A -2.3(17) . . . . ?
C45A C46A C67A C64A -154.2(12) . . . . ?
C47A C46A C67A C6A 142.0(16) . . . . ?
C45A C46A C67A C6A -10(2) . . . . ?
C5A C6A C67A C64A 144.2(19) . . . . ?
C7A C6A C67A C64A 1(2) . . . . ?
C5A C6A C67A C46A 4(3) . . . . ?
C7A C6A C67A C46A -138.8(17) . . . . ?
C2A C3A C68A C73A -140(2) . . . . ?
C4A C3A C68A C73A 2(3) . . . . ?
C2A C3A C68A C69A 5(3) . . . . ?
C4A C3A C68A C69A 147.2(16) . . . . ?
C40A C41A C69A C70A 3(2) . . . . ?
C42A C41A C69A C70A 138(2) . . . . ?
C40A C41A C69A C68A -145.7(14) . . . . ?
C42A C41A C69A C68A -11(3) . . . . ?
C3A C68A C69A C70A -142(2) . . . . ?
C73A C68A C69A C70A 10(2) . . . . ?
C3A C68A C69A C41A 2(2) . . . . ?
C73A C68A C69A C41A 154.2(16) . . . . ?
C41A C69A C70A C71A -147(2) . . . . ?
C68A C69A C70A C71A -2(3) . . . . ?
C41A C69A C70A C80A -1(2) . . . . ?
C68A C69A C70A C80A 143.5(18) . . . . ?
C69A C70A C71A C77A 144(2) . . . . ?
C80A C70A C71A C77A -5(2) . . . . ?
C69A C70A C71A C72A -6(2) . . . . ?
C80A C70A C71A C72A -155.4(11) . . . . ?
C77A C71A C72A C73A -142.5(17) . . . . ?
C70A C71A C72A C73A 8.3(18) . . . . ?
C77A C71A C72A C74A 0(2) . . . . ?
C70A C71A C72A C74A 150.6(12) . . . . ?
C3A C68A C73A C10A -4(3) . . . . ?
C69A C68A C73A C10A -153.4(13) . . . . ?
C3A C68A C73A C72A 142(2) . . . . ?
C69A C68A C73A C72A -7(2) . . . . ?
C9A C10A C73A C68A 10(3) . . . . ?
C11A C10A C73A C68A 151.2(14) . . . . ?
C9A C10A C73A C72A -142.1(19) . . . . ?
C11A C10A C73A C72A -0.5(16) . . . . ?
C74A C72A C73A C68A -145.9(16) . . . . ?
C71A C72A C73A C68A -2(2) . . . . ?
C74A C72A C73A C10A 0.9(16) . . . . ?
C71A C72A C73A C10A 145.4(14) . . . . ?
C73A C72A C74A C75A 148.0(14) . . . . ?
C71A C72A C74A C75A -0.5(19) . . . . ?
C73A C72A C74A C11A -1.0(15) . . . . ?
C71A C72A C74A C11A -149.5(12) . . . . ?
C12A C11A C74A C75A -3(2) . . . . ?
C10A C11A C74A C75A -148.2(13) . . . . ?
C12A C11A C74A C72A 145.8(13) . . . . ?
C10A C11A C74A C72A 0.6(15) . . . . ?
C72A C74A C75A C18A -146.0(14) . . . . ?
C11A C74A C75A C18A -1(2) . . . . ?
C72A C74A C75A C76A 2(2) . . . . ?
C11A C74A C75A C76A 146.8(13) . . . . ?
C19A C18A C75A C74A 144.7(17) . . . . ?
C17A C18A C75A C74A 5(2) . . . . ?
C19A C18A C75A C76A -6(2) . . . . ?
C17A C18A C75A C76A -145.4(15) . . . . ?
C24A C25A C76A C77A -144(2) . . . . ?
C26A C25A C76A C77A -1.7(18) . . . . ?
C24A C25A C76A C75A 2(3) . . . . ?
C26A C25A C76A C75A 144.8(16) . . . . ?
C74A C75A C76A C25A -146.7(17) . . . . ?
C18A C75A C76A C25A 4(2) . . . . ?
C74A C75A C76A C77A -3(2) . . . . ?
C18A C75A C76A C77A 148.3(13) . . . . ?
C72A C71A C77A C76A -1(2) . . . . ?
C70A C71A C77A C76A -144.3(16) . . . . ?
C72A C71A C77A C78A 140.8(16) . . . . ?
C70A C71A C77A C78A -3(3) . . . . ?
C25A C76A C77A C71A 150.7(15) . . . . ?
C75A C76A C77A C71A 2(2) . . . . ?
C25A C76A C77A C78A 0.6(15) . . . . ?
C75A C76A C77A C78A -148.3(12) . . . . ?
C25A C26A C78A C79A -143(2) . . . . ?
C27A C26A C78A C79A 2(3) . . . . ?
C25A C26A C78A C77A -1.7(18) . . . . ?
C27A C26A C78A C77A 143.0(17) . . . . ?
C71A C77A C78A C26A -145.4(19) . . . . ?
C76A C77A C78A C26A 0.9(18) . . . . ?
C71A C77A C78A C79A 6(2) . . . . ?
C76A C77A C78A C79A 151.8(12) . . . . ?
C32A C33A C79A C80A -138(2) . . . . ?
C34A C33A C79A C80A 0(2) . . . . ?
C32A C33A C79A C78A 13(2) . . . . ?
C34A C33A C79A C78A 152.0(12) . . . . ?
C26A C78A C79A C33A -9(3) . . . . ?
C77A C78A C79A C33A -151.5(12) . . . . ?
C26A C78A C79A C80A 144(2) . . . . ?
C77A C78A C79A C80A 1.2(19) . . . . ?
C33A C79A C80A C70A 136(2) . . . . ?
C78A C79A C80A C70A -11(3) . . . . ?
C33A C79A C80A C40A 2(2) . . . . ?
C78A C79A C80A C40A -144.7(16) . . . . ?
C69A C70A C80A C79A -142(2) . . . . ?
C71A C70A C80A C79A 13(2) . . . . ?
C69A C70A C80A C40A -1.5(19) . . . . ?
C71A C70A C80A C40A 153.1(11) . . . . ?
C39A C40A C80A C79A -1(2) . . . . ?
C41A C40A C80A C79A 149.6(15) . . . . ?
C39A C40A C80A C70A -147.0(15) . . . . ?
C41A C40A C80A C70A 3.3(15) . . . . ?
C19P C1P C2P N1P -0.5(13) . . . . ?
C19P C1P C2P C3P -179.3(8) . . . . ?
C20P N1P C2P C1P -179.5(7) . . . . ?
Ni1P N1P C2P C1P -0.4(11) . . . . ?
C20P N1P C2P C3P -0.6(8) . . . . ?
Ni1P N1P C2P C3P 178.5(5) . . . . ?
C1P C2P C3P C4P 178.8(8) . . . . ?
N1P C2P C3P C4P -0.1(10) . . . . ?
C1P C2P C3P C21P 1.7(14) . . . . ?
N1P C2P C3P C21P -177.2(9) . . . . ?
C2P C3P C4P C20P 0.8(9) . . . . ?
C21P C3P C4P C20P 177.7(10) . . . . ?
C2P C3P C4P C23P -177.4(9) . . . . ?
C21P C3P C4P C23P -0.5(16) . . . . ?
C20P C5P C6P N2P 5.5(12) . . . . ?
C20P C5P C6P C7P -176.0(7) . . . . ?
C9P N2P C6P C5P 178.9(7) . . . . ?
Ni1P N2P C6P C5P -3.2(10) . . . . ?
C9P N2P C6P C7P 0.3(8) . . . . ?
Ni1P N2P C6P C7P 178.2(5) . . . . ?
C5P C6P C7P C8P -178.1(7) . . . . ?
N2P C6P C7P C8P 0.6(8) . . . . ?
C5P C6P C7P C25P 3.1(12) . . . . ?
N2P C6P C7P C25P -178.3(6) . . . . ?
C6P C7P C8P C9P -1.1(8) . . . . ?
C25P C7P C8P C9P 177.7(7) . . . . ?
C6P C7P C8P C27P -177.8(8) . . . . ?
C25P C7P C8P C27P 1.0(14) . . . . ?
C6P N2P C9P C10P 178.5(7) . . . . ?
Ni1P N2P C9P C10P 0.7(11) . . . . ?
C6P N2P C9P C8P -1.0(8) . . . . ?
Ni1P N2P C9P C8P -178.9(5) . . . . ?
C7P C8P C9P N2P 1.4(8) . . . . ?
C27P C8P C9P N2P 178.3(7) . . . . ?
C7P C8P C9P C10P -178.2(7) . . . . ?
C27P C8P C9P C10P -1.2(12) . . . . ?
N2P C9P C10P C11P -1.8(12) . . . . ?
C8P C9P C10P C11P 177.7(7) . . . . ?
C9P C10P C11P N3P 2.9(13) . . . . ?
C9P C10P C11P C12P -175.6(7) . . . . ?
C14P N3P C11P C10P -179.4(7) . . . . ?
Ni1P N3P C11P C10P -2.9(11) . . . . ?
C14P N3P C11P C12P -0.7(8) . . . . ?
Ni1P N3P C11P C12P 175.8(5) . . . . ?
C10P C11P C12P C13P 179.9(7) . . . . ?
N3P C11P C12P C13P 1.3(9) . . . . ?
C10P C11P C12P C29P 2.7(13) . . . . ?
N3P C11P C12P C29P -176.0(7) . . . . ?
C11P C12P C13P C14P -1.2(8) . . . . ?
C29P C12P C13P C14P 175.9(8) . . . . ?
C11P C12P C13P C31P -176.4(7) . . . . ?
C29P C12P C13P C31P 0.7(14) . . . . ?
C11P N3P C14P C15P 179.4(7) . . . . ?
Ni1P N3P C14P C15P 2.9(10) . . . . ?
C11P N3P C14P C13P 0.0(8) . . . . ?
Ni1P N3P C14P C13P -176.5(5) . . . . ?
C12P C13P C14P C15P -178.6(7) . . . . ?
C31P C13P C14P C15P -3.1(12) . . . . ?
C12P C13P C14P N3P 0.8(8) . . . . ?
C31P C13P C14P N3P 176.2(6) . . . . ?
N3P C14P C15P C16P -2.7(11) . . . . ?
C13P C14P C15P C16P 176.7(7) . . . . ?
C19P N4P C16P C15P -177.6(7) . . . . ?
Ni1P N4P C16P C15P 3.7(10) . . . . ?
C19P N4P C16P C17P -0.8(8) . . . . ?
Ni1P N4P C16P C17P -179.5(5) . . . . ?
C14P C15P C16P N4P -0.7(12) . . . . ?
C14P C15P C16P C17P -177.2(7) . . . . ?
N4P C16P C17P C18P -0.2(9) . . . . ?
C15P C16P C17P C18P 176.7(7) . . . . ?
N4P C16P C17P C33P -178.6(7) . . . . ?
C15P C16P C17P C33P -1.7(12) . . . . ?
C16P C17P C18P C19P 1.0(9) . . . . ?
C33P C17P C18P C19P 179.3(8) . . . . ?
C16P C17P C18P C35P -178.9(9) . . . . ?
C33P C17P C18P C35P -0.6(15) . . . . ?
C2P C1P C19P N4P 1.9(13) . . . . ?
C2P C1P C19P C18P 179.2(8) . . . . ?
C16P N4P C19P C1P 179.1(8) . . . . ?
Ni1P N4P C19P C1P -2.3(11) . . . . ?
C16P N4P C19P C18P 1.4(8) . . . . ?
Ni1P N4P C19P C18P -179.9(5) . . . . ?
C17P C18P C19P C1P -179.2(8) . . . . ?
C35P C18P C19P C1P 0.7(13) . . . . ?
C17P C18P C19P N4P -1.5(9) . . . . ?
C35P C18P C19P N4P 178.4(8) . . . . ?
C6P C5P C20P N1P -3.9(12) . . . . ?
C6P C5P C20P C4P 173.9(8) . . . . ?
C2P N1P C20P C5P 179.2(7) . . . . ?
Ni1P N1P C20P C5P 0.1(11) . . . . ?
C2P N1P C20P C4P 1.1(8) . . . . ?
Ni1P N1P C20P C4P -178.0(5) . . . . ?
C3P C4P C20P C5P -179.3(8) . . . . ?
C23P C4P C20P C5P -1.0(13) . . . . ?
C3P C4P C20P N1P -1.3(9) . . . . ?
C23P C4P C20P N1P 177.0(8) . . . . ?
C4P C3P C21P C22P -93.0(12) . . . . ?
C2P C3P C21P C22P 83.4(13) . . . . ?
C3P C4P C23P C24P 98.8(11) . . . . ?
C20P C4P C23P C24P -79.1(11) . . . . ?
C8P C7P C25P C26P -100.9(10) . . . . ?
C6P C7P C25P C26P 77.7(10) . . . . ?
C7P C8P C27P C28P 100.9(10) . . . . ?
C9P C8P C27P C28P -75.2(10) . . . . ?
C13P C12P C29P C30P -97.2(10) . . . . ?
C11P C12P C29P C30P 79.5(11) . . . . ?
C12P C13P C31P C32P 92.4(11) . . . . ?
C14P C13P C31P C32P -82.0(10) . . . . ?
C18P C17P C33P C34P -92.1(12) . . . . ?
C16P C17P C33P C34P 86.0(11) . . . . ?
C17P C18P C35P C36P 91.4(12) . . . . ?
C19P C18P C35P C36P -88.4(12) . . . . ?
C6S C1S C2S C3S 2(2) . . . . ?
C1S C2S C3S C4S -2(2) . . . . ?
C2S C3S C4S C5S 1(2) . . . . ?
C3S C4S C5S C6S 1(2) . . . . ?
C2S C1S C6S C5S 0.2(18) . . . . ?
C4S C5S C6S C1S -1.8(19) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         1.850
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_ho2lun@c80-130k
_database_code_depnum_ccdc_archive 'CCDC 1947204'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_ho2lun@c80-130k     
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_ho2lun@c80-130k     
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_ho2lun@c80-130k     
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Ho2LuN@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Ho2LuN@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Ho2 Lu N5 Ni'
_chemical_formula_weight         2227.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.4680 7.3480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.730(3)
_cell_length_b                   15.410(3)
_cell_length_c                   17.740(4)
_cell_angle_alpha                81.10(3)
_cell_angle_beta                 74.48(3)
_cell_angle_gamma                86.55(3)
_cell_volume                     3832.5(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    56744
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56744
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         37.016
_diffrn_reflns_theta_full        32.451
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             15130
_reflns_number_gt                13210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+16.2946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15130
_refine_ls_number_parameters     1288
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.55262(4) 0.14899(6) 0.16893(4) 0.03747(17) Uani 0.6459(13) 1 d . . P A
1
Ho1 Ho 0.32335(3) 0.24606(4) 0.19593(3) 0.03475(16) Uani 0.6459(13) 1 d . . P A
1
Ho2 Ho 0.43443(5) 0.22940(3) 0.34863(3) 0.03582(16) Uani 0.6459(13) 1 d . . P A
1
N1 N 0.4401(3) 0.2086(3) 0.2368(3) 0.0241(9) Uani 1 1 d . . . A 1
Lu2 Lu 0.5459(2) 0.1194(2) 0.2090(2) 0.1227(13) Uani 0.2592(12) 1 d . . P B 2
Ho3 Ho 0.37170(13) 0.29012(10) 0.16883(9) 0.0577(5) Uani 0.2592(12) 1 d . . P B
2
Ho4 Ho 0.38796(15) 0.20634(19) 0.35598(9) 0.0736(7) Uani 0.2592(12) 1 d . U P B
2
Ho5 Ho 0.4302(5) 0.2820(5) 0.3218(5) 0.070(2) Uiso 0.0652(14) 1 d . . P C 3
Ho8 Ho 0.3574(10) 0.2176(9) 0.1645(9) 0.087(4) Uiso 0.0509(16) 1 d . . P C 3
Ho6 Ho 0.4216(6) 0.3310(5) 0.1826(5) 0.047(2) Uiso 0.0441(13) 1 d . . P D 4
Ho7 Ho 0.3368(7) 0.1649(6) 0.3366(6) 0.033(3) Uiso 0.0298(12) 1 d . . P D 4
Lu3 Lu 0.5674(3) 0.1738(3) 0.1689(2) 0.0271(10) Uiso 0.0949(13) 1 d . . P D 4
C1A C 0.2092(6) 0.3434(5) 0.3432(5) 0.0537(19) Uani 1 1 d . U . A 1
C2A C 0.1928(5) 0.2585(6) 0.3914(4) 0.0513(18) Uani 1 1 d . . . A 1
C3A C 0.1590(4) 0.1996(6) 0.3495(5) 0.052(2) Uani 1 1 d . . . A 1
C4A C 0.1520(5) 0.2485(6) 0.2743(5) 0.060(2) Uani 1 1 d . . . A 1
C5A C 0.1825(6) 0.3363(6) 0.2691(6) 0.069(3) Uani 1 1 d . . . A 1
C6A C 0.2290(6) 0.3865(6) 0.1970(5) 0.062(2) Uani 1 1 d . . . A 1
C7A C 0.2410(5) 0.3475(5) 0.1254(5) 0.0534(19) Uani 1 1 d . U . A 1
C8A C 0.2126(5) 0.2580(6) 0.1286(5) 0.054(2) Uani 1 1 d . . . A 1
C9A C 0.1686(5) 0.2065(6) 0.2059(5) 0.057(2) Uani 1 1 d . . . A 1
C10A C 0.1937(5) 0.1145(6) 0.2165(5) 0.057(2) Uani 1 1 d . . . A 1
C11A C 0.2625(6) 0.0737(5) 0.1571(5) 0.058(2) Uani 1 1 d . . . A 1
C12A C 0.3114(6) 0.1247(5) 0.0857(4) 0.0514(19) Uani 1 1 d . . . A 1
C13A C 0.2859(5) 0.2151(5) 0.0728(4) 0.0482(17) Uani 1 1 d . . . A 1
C14A C 0.3587(5) 0.2781(5) 0.0323(4) 0.0450(16) Uani 1 1 d . . . A 1
C15A C 0.4558(5) 0.2525(4) 0.0033(3) 0.0378(14) Uani 1 1 d . . . A 1
C16A C 0.4786(5) 0.1616(4) 0.0106(4) 0.0406(14) Uani 1 1 d . U . A 1
C17A C 0.4058(6) 0.0985(4) 0.0524(4) 0.0487(18) Uani 1 1 d . . . A 1
C18A C 0.4484(7) 0.0262(4) 0.0907(4) 0.054(2) Uani 1 1 d . . . A 1
C19A C 0.5517(7) 0.0417(4) 0.0710(4) 0.057(2) Uani 1 1 d . . . A 1
C20A C 0.5678(6) 0.1270(4) 0.0213(4) 0.0442(15) Uani 1 1 d . . . A 1
C21A C 0.6378(6) 0.1858(5) 0.0254(4) 0.0507(17) Uani 1 1 d . . . A 1
C22A C 0.6998(6) 0.1523(6) 0.0750(5) 0.057(2) Uani 1 1 d . . . A 1
C23A C 0.6833(6) 0.0632(5) 0.1239(5) 0.056(2) Uani 1 1 d . . . A 1
C24A C 0.6080(7) 0.0096(5) 0.1246(5) 0.059(2) Uani 1 1 d . . . A 1
C25A C 0.5569(7) -0.0376(4) 0.1984(5) 0.060(2) Uani 1 1 d . . . A 1
C26A C 0.5771(6) -0.0294(4) 0.2730(5) 0.0533(19) Uani 1 1 d . . . A 1
C27A C 0.6461(6) 0.0292(6) 0.2755(5) 0.057(2) Uani 1 1 d . . . A 1
C28A C 0.7008(6) 0.0748(6) 0.2009(6) 0.063(2) Uani 1 1 d . . . A 1
C29A C 0.7248(5) 0.1646(6) 0.1980(5) 0.059(2) Uani 1 1 d . . . A 1
C30A C 0.7033(5) 0.2087(6) 0.2672(5) 0.060(2) Uani 1 1 d . . . A 1
C31A C 0.6556(5) 0.1600(6) 0.3421(5) 0.056(2) Uani 1 1 d . . . A 1
C32A C 0.6300(5) 0.0720(5) 0.3434(4) 0.0474(16) Uani 1 1 d . U . A 1
C33A C 0.5427(5) 0.0573(4) 0.4070(4) 0.0435(15) Uani 1 1 d . . . A 1
C34A C 0.5187(5) 0.1368(5) 0.4454(4) 0.0451(16) Uani 1 1 d . . . A 1
C35A C 0.5906(5) 0.2002(5) 0.4029(4) 0.0465(17) Uani 1 1 d . . . A 1
C36A C 0.5687(7) 0.2907(5) 0.3922(5) 0.058(2) Uani 1 1 d . . . A 1
C37A C 0.4740(7) 0.3192(5) 0.4290(4) 0.053(2) Uani 1 1 d . . . A 1
C38A C 0.4002(6) 0.2556(4) 0.4753(4) 0.0479(17) Uani 1 1 d . . . A 1
C39A C 0.4238(5) 0.1619(4) 0.4814(4) 0.0421(15) Uani 1 1 d . . . A 1
C40A C 0.3540(5) 0.1028(4) 0.4747(4) 0.0395(14) Uani 1 1 d . . . A 1
C41A C 0.2640(5) 0.1358(5) 0.4606(4) 0.0410(14) Uani 1 1 d . . . A 1
C42A C 0.2439(5) 0.2277(5) 0.4486(5) 0.0511(18) Uani 1 1 d . . . A 1
C43A C 0.3120(6) 0.2876(5) 0.4578(4) 0.0466(16) Uani 1 1 d . . . A 1
C44A C 0.3308(7) 0.3694(5) 0.4030(5) 0.058(2) Uani 1 1 d . . . A 1
C45A C 0.2787(8) 0.3973(5) 0.3461(5) 0.065(2) Uani 1 1 d . . . A 1
C46A C 0.3258(8) 0.4496(4) 0.2735(5) 0.066(3) Uani 1 1 d . . . A 1
C47A C 0.4239(8) 0.4687(4) 0.2570(5) 0.062(2) Uani 1 1 d . . . A 1
C48A C 0.4779(9) 0.4354(4) 0.3103(5) 0.069(3) Uani 1 1 d . . . A 1
C49A C 0.4309(8) 0.3885(5) 0.3864(5) 0.061(2) Uani 1 1 d . . . A 1
C50A C 0.6171(7) 0.3409(5) 0.3182(5) 0.063(3) Uani 1 1 d . . . A 1
C51A C 0.5734(7) 0.4119(5) 0.2793(6) 0.066(3) Uani 1 1 d . . . A 1
C52A C 0.6113(7) 0.4173(5) 0.1949(5) 0.062(2) Uani 1 1 d . . . A 1
C53A C 0.6806(6) 0.3478(6) 0.1827(5) 0.061(2) Uani 1 1 d . . . A 1
C54A C 0.6845(6) 0.3004(6) 0.2583(5) 0.063(2) Uani 1 1 d . . . A 1
C55A C 0.7233(5) 0.2124(6) 0.1224(5) 0.0541(19) Uani 1 1 d . . . A 1
C56A C 0.6958(5) 0.3044(6) 0.1167(5) 0.055(2) Uani 1 1 d . . . A 1
C57A C 0.6444(5) 0.3371(5) 0.0595(4) 0.0472(17) Uani 1 1 d . . . A 1
C58A C 0.6147(5) 0.2775(4) 0.0171(4) 0.0416(15) Uani 1 1 d . . . A 1
C59A C 0.5251(5) 0.3105(4) 0.0034(3) 0.0378(14) Uani 1 1 d . . . A 1
C60A C 0.4993(5) 0.3900(4) 0.0375(4) 0.0397(14) Uani 1 1 d . . . A 1
C61A C 0.5730(6) 0.4056(4) 0.0729(4) 0.0517(19) Uani 1 1 d . . . A 1
C62A C 0.5533(7) 0.4455(5) 0.1423(5) 0.063(2) Uani 1 1 d . . . A 1
C63A C 0.4605(7) 0.4739(4) 0.1729(5) 0.057(2) Uani 1 1 d . . . A 1
C64A C 0.3848(7) 0.4583(4) 0.1394(5) 0.0553(19) Uani 1 1 d . U . A 1
C65A C 0.4040(6) 0.4134(4) 0.0712(4) 0.0491(17) Uani 1 1 d . . . A 1
C66A C 0.3312(6) 0.3596(5) 0.0648(4) 0.0511(18) Uani 1 1 d . . . A 1
C67A C 0.3007(7) 0.4431(5) 0.2013(5) 0.059(2) Uani 1 1 d . . . A 1
C68A C 0.1827(5) 0.1103(6) 0.3589(5) 0.055(2) Uani 1 1 d . . . A 1
C69A C 0.2347(5) 0.0778(5) 0.4160(4) 0.0444(16) Uani 1 1 d . . . A 1
C70A C 0.3052(6) 0.0099(4) 0.4016(4) 0.0470(17) Uani 1 1 d . . . A 1
C71A C 0.3252(6) -0.0295(4) 0.3315(5) 0.052(2) Uani 1 1 d . . . A 1
C72A C 0.2681(6) -0.0011(5) 0.2793(5) 0.057(2) Uani 1 1 d . . . A 1
C73A C 0.1986(5) 0.0672(5) 0.2915(5) 0.052(2) Uani 1 1 d . . . A 1
C74A C 0.3061(7) 0.0020(5) 0.1953(5) 0.059(2) Uani 1 1 d . . . A 1
C75A C 0.4001(7) -0.0207(4) 0.1643(5) 0.057(2) Uani 1 1 d . . . A 1
C76A C 0.4563(7) -0.0541(4) 0.2176(5) 0.056(2) Uani 1 1 d . . . A 1
C77A C 0.4178(6) -0.0574(4) 0.3011(4) 0.0505(19) Uani 1 1 d . . . A 1
C78A C 0.4926(6) -0.0427(4) 0.3342(4) 0.0480(16) Uani 1 1 d . U . A 1
C79A C 0.4741(6) 0.0026(4) 0.4009(4) 0.0456(16) Uani 1 1 d . . . A 1
C80A C 0.3797(5) 0.0260(4) 0.4368(4) 0.0398(14) Uani 1 1 d . . . A 1
Ni1P Ni 0.07339(4) 0.45940(3) 0.41965(4) 0.01875(15) Uani 1 1 d . . . E 1
N1P N 0.0366(3) 0.4851(3) 0.3198(3) 0.0218(8) Uani 1 1 d . . . E 1
N2P N -0.0046(3) 0.3541(2) 0.4499(3) 0.0206(8) Uani 1 1 d . . . E 1
N3P N 0.1146(3) 0.4306(2) 0.5176(3) 0.0197(8) Uani 1 1 d . . . E 1
N4P N 0.1551(3) 0.5625(2) 0.3876(3) 0.0213(8) Uani 1 1 d . . . E 1
C1P C 0.1287(4) 0.6161(3) 0.2588(3) 0.0275(11) Uani 1 1 d . . . E 1
H1P H 0.144228 0.660190 0.213902 0.033 Uiso 1 1 calc R U . E 1
C2P C 0.0671(4) 0.5526(3) 0.2587(3) 0.0258(11) Uani 1 1 d . . . E 1
C3P C 0.0265(4) 0.5473(4) 0.1942(3) 0.0312(12) Uani 1 1 d . . . E 1
C4P C -0.0296(4) 0.4757(3) 0.2159(3) 0.0276(11) Uani 1 1 d . . . E 1
C5P C -0.0689(4) 0.3633(3) 0.3353(3) 0.0237(10) Uani 1 1 d . . . E 1
H5P H -0.111002 0.337949 0.312895 0.028 Uiso 1 1 calc R U . E 1
C6P C -0.0578(3) 0.3227(3) 0.4070(3) 0.0206(9) Uani 1 1 d . . . E 1
C7P C -0.1009(3) 0.2406(3) 0.4474(3) 0.0245(10) Uani 1 1 d . . . E 1
C8P C -0.0737(3) 0.2219(3) 0.5154(3) 0.0233(10) Uani 1 1 d . . . E 1
C9P C -0.0140(3) 0.2928(3) 0.5160(3) 0.0220(10) Uani 1 1 d . . . E 1
C10P C 0.0291(4) 0.2960(3) 0.5757(3) 0.0226(10) Uani 1 1 d . . . E 1
H10P H 0.015364 0.250992 0.619979 0.027 Uiso 1 1 calc R U . E 1
C11P C 0.0897(3) 0.3592(3) 0.5756(3) 0.0220(10) Uani 1 1 d . . . E 1
C12P C 0.1387(4) 0.3584(3) 0.6366(3) 0.0244(10) Uani 1 1 d . . . E 1
C13P C 0.1927(4) 0.4316(3) 0.6158(3) 0.0236(10) Uani 1 1 d . . . E 1
C14P C 0.1777(4) 0.4749(3) 0.5420(3) 0.0220(10) Uani 1 1 d . . . E 1
C15P C 0.2212(3) 0.5516(3) 0.5018(3) 0.0205(9) Uani 1 1 d . . . E 1
H15P H 0.261270 0.578296 0.525146 0.025 Uiso 1 1 calc R U . E 1
C16P C 0.2100(3) 0.5919(3) 0.4298(3) 0.0224(10) Uani 1 1 d . . . E 1
C17P C 0.2602(4) 0.6698(3) 0.3865(3) 0.0249(10) Uani 1 1 d . . . E 1
C18P C 0.2361(4) 0.6869(3) 0.3172(3) 0.0259(11) Uani 1 1 d . . . E 1
C19P C 0.1694(3) 0.6204(3) 0.3192(3) 0.0230(10) Uani 1 1 d . . . E 1
C20P C -0.0229(4) 0.4387(3) 0.2935(3) 0.0241(10) Uani 1 1 d . U . E 1
C21P C 0.0497(5) 0.6070(5) 0.1163(4) 0.0451(17) Uani 1 1 d . . . E 1
H21A H 0.055527 0.667771 0.125844 0.054 Uiso 1 1 calc R U . E 1
H21B H -0.002734 0.606672 0.091156 0.054 Uiso 1 1 calc R U . E 1
C22P C 0.1414(6) 0.5795(8) 0.0596(5) 0.079(3) Uani 1 1 d . . . E 1
H22A H 0.153438 0.620120 0.009876 0.118 Uiso 1 1 calc R U . E 1
H22B H 0.193793 0.580880 0.083671 0.118 Uiso 1 1 calc R U . E 1
H22C H 0.135529 0.519778 0.048982 0.118 Uiso 1 1 calc R U . E 1
C23P C -0.0852(4) 0.4381(4) 0.1691(4) 0.0353(13) Uani 1 1 d . . . E 1
H23A H -0.095019 0.484084 0.126281 0.042 Uiso 1 1 calc R U . E 1
H23B H -0.147835 0.420965 0.204141 0.042 Uiso 1 1 calc R U . E 1
C24P C -0.0365(6) 0.3583(5) 0.1330(5) 0.0518(18) Uani 1 1 d . . . E 1
H24A H -0.075427 0.336521 0.103249 0.078 Uiso 1 1 calc R U . E 1
H24B H 0.025088 0.375197 0.097264 0.078 Uiso 1 1 calc R U . E 1
H24C H -0.027745 0.312058 0.175148 0.078 Uiso 1 1 calc R U . E 1
C25P C -0.1617(4) 0.1884(3) 0.4161(4) 0.0324(12) Uani 1 1 d . . . E 1
H25A H -0.205314 0.228913 0.393166 0.039 Uiso 1 1 calc R U . E 1
H25B H -0.200137 0.147805 0.460276 0.039 Uiso 1 1 calc R U . E 1
C26P C -0.1037(5) 0.1355(4) 0.3530(5) 0.0499(19) Uani 1 1 d . . . E 1
H26A H -0.146083 0.102517 0.334192 0.075 Uiso 1 1 calc R U . E 1
H26B H -0.066502 0.175503 0.308598 0.075 Uiso 1 1 calc R U . E 1
H26C H -0.061326 0.094410 0.375695 0.075 Uiso 1 1 calc R U . E 1
C27P C -0.0945(4) 0.1435(3) 0.5776(4) 0.0307(12) Uani 1 1 d . . . E 1
H27A H -0.147295 0.111562 0.570399 0.037 Uiso 1 1 calc R U . E 1
H27B H -0.115097 0.163281 0.630122 0.037 Uiso 1 1 calc R U . E 1
C28P C -0.0102(4) 0.0806(3) 0.5757(4) 0.0379(14) Uani 1 1 d . . . E 1
H28A H -0.027947 0.030485 0.617696 0.057 Uiso 1 1 calc R U . E 1
H28B H 0.009687 0.059548 0.524314 0.057 Uiso 1 1 calc R U . E 1
H28C H 0.041903 0.111295 0.584069 0.057 Uiso 1 1 calc R U . E 1
C29P C 0.1324(4) 0.2871(3) 0.7059(3) 0.0323(12) Uani 1 1 d . . . E 1
H29A H 0.065971 0.269055 0.727692 0.039 Uiso 1 1 calc R U . E 1
H29B H 0.152200 0.310568 0.747824 0.039 Uiso 1 1 calc R U . E 1
C30P C 0.1942(5) 0.2062(4) 0.6835(4) 0.0417(15) Uani 1 1 d . . . E 1
H30A H 0.187818 0.161673 0.730304 0.063 Uiso 1 1 calc R U . E 1
H30B H 0.173983 0.181973 0.642789 0.063 Uiso 1 1 calc R U . E 1
H30C H 0.260208 0.223485 0.662920 0.063 Uiso 1 1 calc R U . E 1
C31P C 0.2613(4) 0.4594(3) 0.6560(3) 0.0287(11) Uani 1 1 d . . . E 1
H31A H 0.241958 0.435093 0.712879 0.034 Uiso 1 1 calc R U . E 1
H31B H 0.259514 0.524238 0.651748 0.034 Uiso 1 1 calc R U . E 1
C32P C 0.3617(4) 0.4284(4) 0.6204(5) 0.0430(16) Uani 1 1 d . . . E 1
H32A H 0.403943 0.447939 0.648474 0.065 Uiso 1 1 calc R U . E 1
H32B H 0.364027 0.364139 0.625529 0.065 Uiso 1 1 calc R U . E 1
H32C H 0.381581 0.453272 0.564407 0.065 Uiso 1 1 calc R U . E 1
C33P C 0.3258(4) 0.7193(3) 0.4153(4) 0.0304(12) Uani 1 1 d . . . E 1
H33A H 0.303516 0.715069 0.473545 0.037 Uiso 1 1 calc R U . E 1
H33B H 0.323607 0.782123 0.392836 0.037 Uiso 1 1 calc R U . E 1
C34P C 0.4270(4) 0.6857(5) 0.3932(5) 0.0485(17) Uani 1 1 d . . . E 1
H34A H 0.466288 0.720454 0.413532 0.073 Uiso 1 1 calc R U . E 1
H34B H 0.430015 0.623893 0.416299 0.073 Uiso 1 1 calc R U . E 1
H34C H 0.450121 0.690994 0.335535 0.073 Uiso 1 1 calc R U . E 1
C35P C 0.2722(4) 0.7580(3) 0.2493(4) 0.0329(13) Uani 1 1 d . . . E 1
H35A H 0.290998 0.808446 0.269783 0.040 Uiso 1 1 calc R U . E 1
H35B H 0.220816 0.778407 0.224155 0.040 Uiso 1 1 calc R U . E 1
C36P C 0.3559(6) 0.7278(5) 0.1873(4) 0.0505(18) Uani 1 1 d . . . E 1
H36A H 0.376609 0.776544 0.144548 0.076 Uiso 1 1 calc R U . E 1
H36B H 0.407564 0.708770 0.211574 0.076 Uiso 1 1 calc R U . E 1
H36C H 0.337360 0.678723 0.165932 0.076 Uiso 1 1 calc R U . E 1
C1S C 0.2694(6) 0.3794(4) -0.1153(4) 0.0462(17) Uani 1 1 d . . . F 1
H1S H 0.271207 0.439735 -0.110363 0.055 Uiso 1 1 calc R U . F 1
C2S C 0.3460(6) 0.3396(5) -0.1625(5) 0.0500(17) Uani 1 1 d . . . F 1
H2S H 0.399875 0.373777 -0.189116 0.060 Uiso 1 1 calc R U . F 1
C3S C 0.3475(7) 0.2537(5) -0.1724(5) 0.0551(19) Uani 1 1 d . . . F 1
H3S H 0.401109 0.227454 -0.204353 0.066 Uiso 1 1 calc R U . F 1
C4S C 0.2656(7) 0.2051(5) -0.1329(6) 0.064(2) Uani 1 1 d . . . F 1
H4S H 0.262944 0.145183 -0.138991 0.077 Uiso 1 1 calc R U . F 1
C5S C 0.1888(6) 0.2449(5) -0.0850(6) 0.061(2) Uani 1 1 d . . . F 1
H5S H 0.133890 0.212311 -0.058192 0.073 Uiso 1 1 calc R U . F 1
C6S C 0.1931(5) 0.3326(5) -0.0769(5) 0.0474(16) Uani 1 1 d . . . F 1
H6S H 0.141156 0.359620 -0.043601 0.057 Uiso 1 1 calc R U . F 1
C7S C -0.0069(10) -0.0253(9) 0.2039(8) 0.099(4) Uani 1 1 d . . . G 1
H7S H -0.048198 -0.033255 0.255612 0.118 Uiso 1 1 calc R U . G 1
C8S C -0.0195(9) 0.0483(11) 0.1498(9) 0.103(4) Uani 1 1 d . . . G 1
H8S H -0.067866 0.090917 0.164050 0.123 Uiso 1 1 calc R U . G 1
C9S C 0.0408(14) 0.0558(16) 0.0755(12) 0.170(10) Uani 1 1 d . . . G 1
H9S H 0.037312 0.105832 0.037571 0.204 Uiso 1 1 calc R U . G 1
C10S C 0.1091(12) -0.0126(19) 0.0561(13) 0.175(10) Uani 1 1 d . . . G 1
H10S H 0.150171 -0.007013 0.004248 0.210 Uiso 1 1 calc R U . G 1
C11S C 0.1183(11) -0.0855(13) 0.1080(10) 0.122(5) Uani 1 1 d . . . G 1
H11S H 0.159821 -0.133307 0.093536 0.146 Uiso 1 1 calc R U . G 1
C12S C 0.0611(11) -0.0832(9) 0.1842(11) 0.107(5) Uani 1 1 d . . . G 1
H12S H 0.072066 -0.126962 0.224978 0.128 Uiso 1 1 calc R U . G 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 N1 2.033(4) . ?
Lu1 C23A 2.300(8) . ?
Lu1 C22A 2.352(8) . ?
Lu1 C24A 2.423(7) . ?
Lu1 C21A 2.512(7) . ?
Lu1 C28A 2.560(8) . ?
Lu1 C19A 2.580(7) . ?
Lu1 C55A 2.626(7) . ?
Lu1 C20A 2.640(7) . ?
Lu1 C29A 2.751(6) . ?
Lu1 C25A 2.842(7) . ?
Lu1 C27A 2.980(7) . ?
Ho1 N1 2.058(4) . ?
Ho1 C8A 2.249(6) . ?
Ho1 C7A 2.336(6) . ?
Ho1 C9A 2.348(7) . ?
Ho1 C6A 2.500(8) . ?
Ho1 C13A 2.511(7) . ?
Ho1 C4A 2.535(8) . ?
Ho1 C5A 2.587(9) . ?
Ho1 C66A 2.667(7) . ?
Ho1 C14A 2.778(6) . ?
Ho1 C10A 2.785(6) . ?
Ho1 C12A 2.951(6) . ?
Ho2 N1 2.036(4) . ?
Ho2 C38A 2.262(7) . ?
Ho2 C37A 2.333(6) . ?
Ho2 C39A 2.391(6) . ?
Ho2 C43A 2.506(7) . ?
Ho2 C36A 2.583(7) . ?
Ho2 C34A 2.587(6) . ?
Ho2 C49A 2.633(7) . ?
Ho2 C35A 2.711(6) . ?
Ho2 C44A 2.716(7) . ?
Ho2 C40A 2.778(6) . ?
Ho2 C42A 2.890(8) . ?
Lu2 Ho4 3.386(4) . ?
Lu2 Ho3 3.687(3) . ?
Ho3 Ho4 3.436(2) . ?
Ho5 Ho8 3.537(16) . ?
Ho6 Lu3 3.132(9) . ?
Ho6 Ho7 3.460(12) . ?
Ho7 Lu3 3.864(11) . ?
C1A C45A 1.372(14) . ?
C1A C2A 1.443(11) . ?
C1A C5A 1.491(14) . ?
C2A C42A 1.428(10) . ?
C2A C3A 1.445(12) . ?
C3A C68A 1.394(12) . ?
C3A C4A 1.454(11) . ?
C4A C9A 1.420(13) . ?
C4A C5A 1.433(14) . ?
C5A C6A 1.412(12) . ?
C6A C67A 1.434(14) . ?
C6A C7A 1.452(13) . ?
C7A C8A 1.453(12) . ?
C7A C66A 1.470(12) . ?
C8A C13A 1.459(12) . ?
C8A C9A 1.476(11) . ?
C9A C10A 1.440(13) . ?
C10A C73A 1.433(10) . ?
C10A C11A 1.445(13) . ?
C11A C74A 1.417(12) . ?
C11A C12A 1.419(11) . ?
C12A C17A 1.418(12) . ?
C12A C13A 1.421(11) . ?
C13A C14A 1.450(10) . ?
C14A C15A 1.437(10) . ?
C14A C66A 1.454(11) . ?
C15A C59A 1.398(9) . ?
C15A C16A 1.414(9) . ?
C16A C20A 1.437(10) . ?
C16A C17A 1.457(10) . ?
C17A C18A 1.416(10) . ?
C18A C75A 1.416(11) . ?
C18A C19A 1.493(13) . ?
C19A C24A 1.436(11) . ?
C19A C20A 1.458(10) . ?
C20A C21A 1.437(11) . ?
C21A C58A 1.427(10) . ?
C21A C22A 1.453(10) . ?
C22A C55A 1.456(13) . ?
C22A C23A 1.502(11) . ?
C23A C24A 1.419(13) . ?
C23A C28A 1.494(13) . ?
C24A C25A 1.434(12) . ?
C25A C26A 1.456(11) . ?
C25A C76A 1.459(14) . ?
C26A C27A 1.414(12) . ?
C26A C78A 1.416(12) . ?
C27A C32A 1.420(12) . ?
C27A C28A 1.451(12) . ?
C28A C29A 1.439(13) . ?
C29A C55A 1.433(11) . ?
C29A C30A 1.447(13) . ?
C30A C54A 1.417(14) . ?
C30A C31A 1.441(11) . ?
C31A C32A 1.424(11) . ?
C31A C35A 1.430(12) . ?
C32A C33A 1.470(11) . ?
C33A C79A 1.390(10) . ?
C33A C34A 1.471(11) . ?
C34A C39A 1.430(11) . ?
C34A C35A 1.455(10) . ?
C35A C36A 1.408(12) . ?
C36A C50A 1.442(12) . ?
C36A C37A 1.447(13) . ?
C37A C49A 1.428(12) . ?
C37A C38A 1.490(11) . ?
C38A C43A 1.456(11) . ?
C38A C39A 1.458(10) . ?
C39A C40A 1.453(9) . ?
C40A C80A 1.433(10) . ?
C40A C41A 1.461(9) . ?
C41A C42A 1.423(10) . ?
C41A C69A 1.435(10) . ?
C42A C43A 1.460(11) . ?
C43A C44A 1.460(11) . ?
C44A C45A 1.426(12) . ?
C44A C49A 1.464(14) . ?
C45A C46A 1.435(13) . ?
C46A C47A 1.435(14) . ?
C46A C67A 1.443(12) . ?
C47A C48A 1.413(13) . ?
C47A C63A 1.435(12) . ?
C48A C51A 1.415(15) . ?
C48A C49A 1.443(13) . ?
C50A C51A 1.417(13) . ?
C50A C54A 1.438(14) . ?
C51A C52A 1.442(13) . ?
C52A C62A 1.431(12) . ?
C52A C53A 1.435(14) . ?
C53A C56A 1.397(13) . ?
C53A C54A 1.439(11) . ?
C55A C56A 1.446(13) . ?
C56A C57A 1.436(11) . ?
C57A C58A 1.429(11) . ?
C57A C61A 1.444(12) . ?
C58A C59A 1.453(9) . ?
C59A C60A 1.437(10) . ?
C60A C65A 1.419(11) . ?
C60A C61A 1.442(10) . ?
C61A C62A 1.413(11) . ?
C62A C63A 1.400(13) . ?
C63A C64A 1.445(12) . ?
C64A C67A 1.421(13) . ?
C64A C65A 1.440(11) . ?
C65A C66A 1.433(11) . ?
C68A C73A 1.415(12) . ?
C68A C69A 1.442(10) . ?
C69A C70A 1.431(11) . ?
C70A C71A 1.421(11) . ?
C70A C80A 1.449(10) . ?
C71A C77A 1.395(12) . ?
C71A C72A 1.415(11) . ?
C72A C73A 1.422(13) . ?
C72A C74A 1.439(12) . ?
C74A C75A 1.391(13) . ?
C75A C76A 1.434(11) . ?
C76A C77A 1.433(11) . ?
C77A C78A 1.423(11) . ?
C78A C79A 1.423(11) . ?
C79A C80A 1.417(11) . ?
Ni1P N1P 1.964(4) . ?
Ni1P N2P 1.967(4) . ?
Ni1P N3P 1.970(4) . ?
Ni1P N4P 1.970(4) . ?
N1P C20P 1.376(6) . ?
N1P C2P 1.381(6) . ?
N2P C9P 1.369(6) . ?
N2P C6P 1.380(6) . ?
N3P C11P 1.377(6) . ?
N3P C14P 1.379(6) . ?
N4P C19P 1.366(6) . ?
N4P C16P 1.376(6) . ?
C1P C19P 1.370(7) . ?
C1P C2P 1.375(7) . ?
C1P H1P 0.9500 . ?
C2P C3P 1.441(7) . ?
C3P C4P 1.363(7) . ?
C3P C21P 1.505(7) . ?
C4P C20P 1.433(7) . ?
C4P C23P 1.504(7) . ?
C5P C6P 1.374(7) . ?
C5P C20P 1.385(7) . ?
C5P H5P 0.9500 . ?
C6P C7P 1.447(6) . ?
C7P C8P 1.355(7) . ?
C7P C25P 1.500(6) . ?
C8P C9P 1.446(6) . ?
C8P C27P 1.490(7) . ?
C9P C10P 1.381(7) . ?
C10P C11P 1.360(6) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.451(6) . ?
C12P C13P 1.365(7) . ?
C12P C29P 1.504(7) . ?
C13P C14P 1.439(7) . ?
C13P C31P 1.499(6) . ?
C14P C15P 1.380(7) . ?
C15P C16P 1.377(7) . ?
C15P H15P 0.9500 . ?
C16P C17P 1.447(6) . ?
C17P C18P 1.353(8) . ?
C17P C33P 1.500(7) . ?
C18P C19P 1.451(6) . ?
C18P C35P 1.501(7) . ?
C21P C22P 1.534(13) . ?
C21P H21A 0.9900 . ?
C21P H21B 0.9900 . ?
C22P H22A 0.9800 . ?
C22P H22B 0.9800 . ?
C22P H22C 0.9800 . ?
C23P C24P 1.527(10) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C24P H24A 0.9800 . ?
C24P H24B 0.9800 . ?
C24P H24C 0.9800 . ?
C25P C26P 1.528(10) . ?
C25P H25A 0.9900 . ?
C25P H25B 0.9900 . ?
C26P H26A 0.9800 . ?
C26P H26B 0.9800 . ?
C26P H26C 0.9800 . ?
C27P C28P 1.525(8) . ?
C27P H27A 0.9900 . ?
C27P H27B 0.9900 . ?
C28P H28A 0.9800 . ?
C28P H28B 0.9800 . ?
C28P H28C 0.9800 . ?
C29P C30P 1.538(8) . ?
C29P H29A 0.9900 . ?
C29P H29B 0.9900 . ?
C30P H30A 0.9800 . ?
C30P H30B 0.9800 . ?
C30P H30C 0.9800 . ?
C31P C32P 1.524(8) . ?
C31P H31A 0.9900 . ?
C31P H31B 0.9900 . ?
C32P H32A 0.9800 . ?
C32P H32B 0.9800 . ?
C32P H32C 0.9800 . ?
C33P C34P 1.518(9) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C34P H34A 0.9800 . ?
C34P H34B 0.9800 . ?
C34P H34C 0.9800 . ?
C35P C36P 1.518(11) . ?
C35P H35A 0.9900 . ?
C35P H35B 0.9900 . ?
C36P H36A 0.9800 . ?
C36P H36B 0.9800 . ?
C36P H36C 0.9800 . ?
C1S C6S 1.336(11) . ?
C1S C2S 1.385(11) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.360(10) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.414(13) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.393(13) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.388(11) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C12S 1.312(19) . ?
C7S C8S 1.406(19) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.37(2) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.43(3) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.36(3) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.39(2) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?

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 C23A 164.9(2) . . ?
N1 Lu1 C22A 152.2(3) . . ?
C23A Lu1 C22A 37.6(3) . . ?
N1 Lu1 C24A 142.7(3) . . ?
C23A Lu1 C24A 34.8(3) . . ?
C22A Lu1 C24A 64.9(3) . . ?
N1 Lu1 C21A 130.8(2) . . ?
C23A Lu1 C21A 64.0(2) . . ?
C22A Lu1 C21A 34.6(2) . . ?
C24A Lu1 C21A 74.5(3) . . ?
N1 Lu1 C28A 131.2(3) . . ?
C23A Lu1 C28A 35.3(3) . . ?
C22A Lu1 C28A 57.4(3) . . ?
C24A Lu1 C28A 60.4(3) . . ?
C21A Lu1 C28A 91.4(3) . . ?
N1 Lu1 C19A 127.8(3) . . ?
C23A Lu1 C19A 59.4(3) . . ?
C22A Lu1 C19A 71.0(3) . . ?
C24A Lu1 C19A 33.2(3) . . ?
C21A Lu1 C19A 59.7(3) . . ?
C28A Lu1 C19A 91.7(3) . . ?
N1 Lu1 C55A 123.9(2) . . ?
C23A Lu1 C55A 57.9(3) . . ?
C22A Lu1 C55A 33.4(3) . . ?
C24A Lu1 C55A 92.1(3) . . ?
C21A Lu1 C55A 57.7(3) . . ?
C28A Lu1 C55A 53.6(3) . . ?
C19A Lu1 C55A 104.4(3) . . ?
N1 Lu1 C20A 123.9(2) . . ?
C23A Lu1 C20A 69.9(3) . . ?
C22A Lu1 C20A 58.6(3) . . ?
C24A Lu1 C20A 59.8(2) . . ?
C21A Lu1 C20A 32.3(3) . . ?
C28A Lu1 C20A 104.8(3) . . ?
C19A Lu1 C20A 32.4(2) . . ?
C55A Lu1 C20A 88.4(3) . . ?
N1 Lu1 C29A 117.0(2) . . ?
C23A Lu1 C29A 55.7(3) . . ?
C22A Lu1 C29A 54.0(3) . . ?
C24A Lu1 C29A 88.2(3) . . ?
C21A Lu1 C29A 85.8(3) . . ?
C28A Lu1 C29A 31.2(3) . . ?
C19A Lu1 C29A 114.6(3) . . ?
C55A Lu1 C29A 30.8(2) . . ?
C20A Lu1 C29A 112.5(3) . . ?
N1 Lu1 C25A 115.6(2) . . ?
C23A Lu1 C25A 55.8(3) . . ?
C22A Lu1 C25A 92.0(3) . . ?
C24A Lu1 C25A 30.3(3) . . ?
C21A Lu1 C25A 104.5(3) . . ?
C28A Lu1 C25A 62.9(3) . . ?
C19A Lu1 C25A 52.7(2) . . ?
C55A Lu1 C25A 111.5(3) . . ?
C20A Lu1 C25A 84.6(2) . . ?
C29A Lu1 C25A 94.0(3) . . ?
N1 Lu1 C27A 108.4(2) . . ?
C23A Lu1 C27A 56.5(3) . . ?
C22A Lu1 C27A 86.1(2) . . ?
C24A Lu1 C27A 65.0(3) . . ?
C21A Lu1 C27A 119.1(2) . . ?
C28A Lu1 C27A 29.1(3) . . ?
C19A Lu1 C27A 97.6(2) . . ?
C55A Lu1 C27A 79.8(2) . . ?
C20A Lu1 C27A 122.9(2) . . ?
C29A Lu1 C27A 51.0(3) . . ?
C25A Lu1 C27A 50.6(3) . . ?
N1 Ho1 C8A 163.6(3) . . ?
N1 Ho1 C7A 151.3(2) . . ?
C8A Ho1 C7A 36.9(3) . . ?
N1 Ho1 C9A 143.2(2) . . ?
C8A Ho1 C9A 37.4(3) . . ?
C7A Ho1 C9A 65.4(3) . . ?
N1 Ho1 C6A 130.9(3) . . ?
C8A Ho1 C6A 64.2(3) . . ?
C7A Ho1 C6A 34.7(3) . . ?
C9A Ho1 C6A 74.4(3) . . ?
N1 Ho1 C13A 129.1(2) . . ?
C8A Ho1 C13A 35.2(3) . . ?
C7A Ho1 C13A 58.1(3) . . ?
C9A Ho1 C13A 62.2(3) . . ?
C6A Ho1 C13A 92.4(3) . . ?
N1 Ho1 C4A 128.3(2) . . ?
C8A Ho1 C4A 62.1(3) . . ?
C7A Ho1 C4A 71.7(3) . . ?
C9A Ho1 C4A 33.5(3) . . ?
C6A Ho1 C4A 59.5(3) . . ?
C13A Ho1 C4A 93.9(3) . . ?
N1 Ho1 C5A 124.0(3) . . ?
C8A Ho1 C5A 71.9(3) . . ?
C7A Ho1 C5A 59.3(3) . . ?
C9A Ho1 C5A 60.2(3) . . ?
C6A Ho1 C5A 32.2(3) . . ?
C13A Ho1 C5A 106.9(3) . . ?
C4A Ho1 C5A 32.5(3) . . ?
N1 Ho1 C66A 122.7(2) . . ?
C8A Ho1 C66A 56.3(3) . . ?
C7A Ho1 C66A 33.3(3) . . ?
C9A Ho1 C66A 92.7(2) . . ?
C6A Ho1 C66A 57.9(3) . . ?
C13A Ho1 C66A 53.5(2) . . ?
C4A Ho1 C66A 105.0(2) . . ?
C5A Ho1 C66A 88.8(3) . . ?
N1 Ho1 C14A 114.6(2) . . ?
C8A Ho1 C14A 54.9(3) . . ?
C7A Ho1 C14A 54.7(3) . . ?
C9A Ho1 C14A 90.1(2) . . ?
C6A Ho1 C14A 86.5(2) . . ?
C13A Ho1 C14A 31.3(2) . . ?
C4A Ho1 C14A 116.7(2) . . ?
C5A Ho1 C14A 113.9(3) . . ?
C66A Ho1 C14A 30.9(2) . . ?
N1 Ho1 C10A 115.4(2) . . ?
C8A Ho1 C10A 58.0(3) . . ?
C7A Ho1 C10A 93.0(3) . . ?
C9A Ho1 C10A 31.1(3) . . ?
C6A Ho1 C10A 105.3(3) . . ?
C13A Ho1 C10A 64.0(2) . . ?
C4A Ho1 C10A 53.9(3) . . ?
C5A Ho1 C10A 85.9(3) . . ?
C66A Ho1 C10A 112.2(2) . . ?
C14A Ho1 C10A 95.2(2) . . ?
N1 Ho1 C12A 107.2(2) . . ?
C8A Ho1 C12A 56.6(3) . . ?
C7A Ho1 C12A 86.4(3) . . ?
C9A Ho1 C12A 66.4(3) . . ?
C6A Ho1 C12A 119.6(3) . . ?
C13A Ho1 C12A 28.8(2) . . ?
C4A Ho1 C12A 99.4(3) . . ?
C5A Ho1 C12A 124.5(3) . . ?
C66A Ho1 C12A 79.6(2) . . ?
C14A Ho1 C12A 51.1(2) . . ?
C10A Ho1 C12A 51.3(2) . . ?
N1 Ho2 C38A 169.8(2) . . ?
N1 Ho2 C37A 147.3(2) . . ?
C38A Ho2 C37A 37.8(3) . . ?
N1 Ho2 C39A 145.5(2) . . ?
C38A Ho2 C39A 36.4(2) . . ?
C37A Ho2 C39A 65.0(2) . . ?
N1 Ho2 C43A 135.0(2) . . ?
C38A Ho2 C43A 35.1(3) . . ?
C37A Ho2 C43A 58.4(3) . . ?
C39A Ho2 C43A 62.0(2) . . ?
N1 Ho2 C36A 125.6(2) . . ?
C38A Ho2 C36A 63.5(3) . . ?
C37A Ho2 C36A 33.8(3) . . ?
C39A Ho2 C36A 72.8(2) . . ?
C43A Ho2 C36A 91.6(3) . . ?
N1 Ho2 C34A 126.6(2) . . ?
C38A Ho2 C34A 60.8(3) . . ?
C37A Ho2 C34A 70.2(3) . . ?
C39A Ho2 C34A 33.1(2) . . ?
C43A Ho2 C34A 93.0(2) . . ?
C36A Ho2 C34A 57.6(2) . . ?
N1 Ho2 C49A 122.1(2) . . ?
C38A Ho2 C49A 57.3(3) . . ?
C37A Ho2 C49A 32.7(3) . . ?
C39A Ho2 C49A 92.4(2) . . ?
C43A Ho2 C49A 54.9(3) . . ?
C36A Ho2 C49A 56.5(3) . . ?
C34A Ho2 C49A 102.9(2) . . ?
N1 Ho2 C35A 119.6(2) . . ?
C38A Ho2 C35A 70.5(3) . . ?
C37A Ho2 C35A 57.5(3) . . ?
C39A Ho2 C35A 59.1(2) . . ?
C43A Ho2 C35A 105.3(2) . . ?
C36A Ho2 C35A 30.7(3) . . ?
C34A Ho2 C35A 31.8(2) . . ?
C49A Ho2 C35A 86.1(3) . . ?
N1 Ho2 C44A 117.7(2) . . ?
C38A Ho2 C44A 55.6(2) . . ?
C37A Ho2 C44A 54.6(3) . . ?
C39A Ho2 C44A 90.3(2) . . ?
C43A Ho2 C44A 32.1(2) . . ?
C36A Ho2 C44A 85.7(3) . . ?
C34A Ho2 C44A 115.7(2) . . ?
C49A Ho2 C44A 31.7(3) . . ?
C35A Ho2 C44A 112.0(3) . . ?
N1 Ho2 C40A 118.84(19) . . ?
C38A Ho2 C40A 58.2(2) . . ?
C37A Ho2 C40A 93.8(2) . . ?
C39A Ho2 C40A 31.5(2) . . ?
C43A Ho2 C40A 65.4(2) . . ?
C36A Ho2 C40A 103.9(2) . . ?
C34A Ho2 C40A 53.3(2) . . ?
C49A Ho2 C40A 114.1(2) . . ?
C35A Ho2 C40A 84.7(2) . . ?
C44A Ho2 C40A 97.5(2) . . ?
N1 Ho2 C42A 112.4(2) . . ?
C38A Ho2 C42A 57.7(3) . . ?
C37A Ho2 C42A 88.3(3) . . ?
C39A Ho2 C42A 67.1(2) . . ?
C43A Ho2 C42A 30.3(2) . . ?
C36A Ho2 C42A 120.2(3) . . ?
C34A Ho2 C42A 99.7(2) . . ?
C49A Ho2 C42A 82.5(3) . . ?
C35A Ho2 C42A 124.4(2) . . ?
C44A Ho2 C42A 53.1(3) . . ?
C40A Ho2 C42A 52.5(2) . . ?
Lu1 N1 Ho2 122.45(19) . . ?
Lu1 N1 Ho1 120.5(2) . . ?
Ho2 N1 Ho1 117.0(2) . . ?
Ho4 Lu2 Ho3 57.96(6) . . ?
Ho4 Ho3 Lu2 56.63(8) . . ?
Lu2 Ho4 Ho3 65.42(7) . . ?
Lu3 Ho6 Ho7 71.6(2) . . ?
Ho6 Ho7 Lu3 50.3(2) . . ?
Ho6 Lu3 Ho7 58.2(2) . . ?
C45A C1A C2A 122.1(7) . . ?
C45A C1A C5A 123.3(8) . . ?
C2A C1A C5A 106.4(8) . . ?
C42A C2A C1A 122.1(8) . . ?
C42A C2A C3A 122.2(7) . . ?
C1A C2A C3A 109.3(7) . . ?
C68A C3A C2A 120.3(6) . . ?
C68A C3A C4A 122.7(9) . . ?
C2A C3A C4A 107.8(7) . . ?
C9A C4A C5A 121.1(8) . . ?
C9A C4A C3A 120.9(8) . . ?
C5A C4A C3A 108.5(8) . . ?
C9A C4A Ho1 66.0(4) . . ?
C5A C4A Ho1 75.8(5) . . ?
C3A C4A Ho1 100.4(4) . . ?
C6A C5A C4A 122.9(10) . . ?
C6A C5A C1A 120.3(9) . . ?
C4A C5A C1A 108.0(7) . . ?
C6A C5A Ho1 70.5(5) . . ?
C4A C5A Ho1 71.8(5) . . ?
C1A C5A Ho1 101.6(4) . . ?
C5A C6A C67A 115.6(8) . . ?
C5A C6A C7A 117.2(9) . . ?
C67A C6A C7A 118.6(8) . . ?
C5A C6A Ho1 77.3(5) . . ?
C67A C6A Ho1 97.9(5) . . ?
C7A C6A Ho1 66.4(4) . . ?
C6A C7A C8A 121.2(7) . . ?
C6A C7A C66A 118.0(8) . . ?
C8A C7A C66A 106.8(7) . . ?
C6A C7A Ho1 78.8(4) . . ?
C8A C7A Ho1 68.3(3) . . ?
C66A C7A Ho1 85.8(4) . . ?
C7A C8A C13A 108.2(7) . . ?
C7A C8A C9A 119.5(8) . . ?
C13A C8A C9A 118.0(7) . . ?
C7A C8A Ho1 74.8(4) . . ?
C13A C8A Ho1 82.3(4) . . ?
C9A C8A Ho1 75.0(4) . . ?
C4A C9A C10A 115.7(7) . . ?
C4A C9A C8A 117.9(8) . . ?
C10A C9A C8A 116.9(8) . . ?
C4A C9A Ho1 80.5(5) . . ?
C10A C9A Ho1 91.4(4) . . ?
C8A C9A Ho1 67.7(4) . . ?
C73A C10A C9A 122.5(8) . . ?
C73A C10A C11A 106.5(8) . . ?
C9A C10A C11A 122.8(7) . . ?
C73A C10A Ho1 101.1(4) . . ?
C9A C10A Ho1 57.5(4) . . ?
C11A C10A Ho1 87.7(4) . . ?
C74A C11A C12A 122.1(9) . . ?
C74A C11A C10A 108.7(7) . . ?
C12A C11A C10A 120.5(8) . . ?
C17A C12A C11A 116.7(7) . . ?
C17A C12A C13A 118.5(7) . . ?
C11A C12A C13A 117.8(8) . . ?
C17A C12A Ho1 105.3(4) . . ?
C11A C12A Ho1 81.8(4) . . ?
C13A C12A Ho1 58.2(3) . . ?
C12A C13A C14A 119.0(7) . . ?
C12A C13A C8A 123.7(7) . . ?
C14A C13A C8A 108.8(7) . . ?
C12A C13A Ho1 93.1(4) . . ?
C14A C13A Ho1 84.6(4) . . ?
C8A C13A Ho1 62.6(4) . . ?
C15A C14A C13A 122.6(7) . . ?
C15A C14A C66A 122.2(6) . . ?
C13A C14A C66A 107.0(7) . . ?
C15A C14A Ho1 105.0(4) . . ?
C13A C14A Ho1 64.1(4) . . ?
C66A C14A Ho1 70.3(4) . . ?
C59A C15A C16A 117.8(6) . . ?
C59A C15A C14A 118.1(6) . . ?
C16A C15A C14A 117.7(6) . . ?
C15A C16A C20A 122.9(6) . . ?
C15A C16A C17A 119.6(7) . . ?
C20A C16A C17A 108.8(6) . . ?
C18A C17A C12A 120.7(7) . . ?
C18A C17A C16A 108.4(7) . . ?
C12A C17A C16A 122.3(7) . . ?
C17A C18A C75A 121.8(9) . . ?
C17A C18A C19A 108.2(6) . . ?
C75A C18A C19A 121.4(7) . . ?
C24A C19A C20A 121.9(8) . . ?
C24A C19A C18A 122.4(7) . . ?
C20A C19A C18A 106.6(6) . . ?
C24A C19A Lu1 67.4(4) . . ?
C20A C19A Lu1 76.1(4) . . ?
C18A C19A Lu1 99.6(5) . . ?
C21A C20A C16A 119.7(6) . . ?
C21A C20A C19A 122.3(7) . . ?
C16A C20A C19A 108.0(7) . . ?
C21A C20A Lu1 68.9(4) . . ?
C16A C20A Lu1 101.6(4) . . ?
C19A C20A Lu1 71.5(4) . . ?
C58A C21A C20A 117.1(6) . . ?
C58A C21A C22A 118.7(8) . . ?
C20A C21A C22A 116.5(7) . . ?
C58A C21A Lu1 97.3(5) . . ?
C20A C21A Lu1 78.8(4) . . ?
C22A C21A Lu1 66.7(4) . . ?
C21A C22A C55A 117.0(7) . . ?
C21A C22A C23A 119.8(8) . . ?
C55A C22A C23A 108.7(7) . . ?
C21A C22A Lu1 78.8(4) . . ?
C55A C22A Lu1 83.7(5) . . ?
C23A C22A Lu1 69.3(4) . . ?
C24A C23A C28A 118.8(7) . . ?
C24A C23A C22A 122.5(7) . . ?
C28A C23A C22A 104.4(8) . . ?
C24A C23A Lu1 77.3(5) . . ?
C28A C23A Lu1 81.9(5) . . ?
C22A C23A Lu1 73.1(4) . . ?
C23A C24A C25A 118.7(8) . . ?
C23A C24A C19A 116.5(7) . . ?
C25A C24A C19A 114.7(9) . . ?
C23A C24A Lu1 67.8(4) . . ?
C25A C24A Lu1 91.2(5) . . ?
C19A C24A Lu1 79.4(4) . . ?
C24A C25A C26A 122.3(9) . . ?
C24A C25A C76A 123.2(8) . . ?
C26A C25A C76A 105.9(8) . . ?
C24A C25A Lu1 58.5(4) . . ?
C26A C25A Lu1 87.0(4) . . ?
C76A C25A Lu1 99.7(4) . . ?
C27A C26A C78A 121.7(7) . . ?
C27A C26A C25A 120.6(8) . . ?
C78A C26A C25A 108.4(8) . . ?
C26A C27A C32A 117.7(7) . . ?
C26A C27A C28A 117.7(8) . . ?
C32A C27A C28A 117.8(8) . . ?
C26A C27A Lu1 82.4(4) . . ?
C32A C27A Lu1 103.5(4) . . ?
C28A C27A Lu1 59.2(4) . . ?
C29A C28A C27A 118.0(9) . . ?
C29A C28A C23A 109.3(7) . . ?
C27A C28A C23A 121.7(8) . . ?
C29A C28A Lu1 81.8(4) . . ?
C27A C28A Lu1 91.7(5) . . ?
C23A C28A Lu1 62.8(4) . . ?
C55A C29A C28A 109.1(8) . . ?
C55A C29A C30A 120.4(8) . . ?
C28A C29A C30A 122.9(7) . . ?
C55A C29A Lu1 69.8(4) . . ?
C28A C29A Lu1 67.1(4) . . ?
C30A C29A Lu1 104.3(4) . . ?
C54A C30A C31A 115.6(9) . . ?
C54A C30A C29A 118.9(7) . . ?
C31A C30A C29A 118.1(8) . . ?
C32A C31A C35A 111.0(6) . . ?
C32A C31A C30A 118.1(8) . . ?
C35A C31A C30A 122.8(8) . . ?
C27A C32A C31A 124.6(7) . . ?
C27A C32A C33A 120.3(7) . . ?
C31A C32A C33A 105.8(7) . . ?
C79A C33A C32A 120.5(7) . . ?
C79A C33A C34A 122.2(7) . . ?
C32A C33A C34A 109.0(6) . . ?
C39A C34A C35A 122.8(7) . . ?
C39A C34A C33A 122.8(6) . . ?
C35A C34A C33A 106.0(7) . . ?
C39A C34A Ho2 65.9(3) . . ?
C35A C34A Ho2 78.8(3) . . ?
C33A C34A Ho2 99.9(4) . . ?
C36A C35A C31A 121.3(7) . . ?
C36A C35A C34A 121.0(7) . . ?
C31A C35A C34A 108.2(7) . . ?
C36A C35A Ho2 69.6(4) . . ?
C31A C35A Ho2 103.4(4) . . ?
C34A C35A Ho2 69.4(3) . . ?
C35A C36A C50A 116.7(9) . . ?
C35A C36A C37A 118.0(7) . . ?
C50A C36A C37A 117.2(8) . . ?
C35A C36A Ho2 79.6(4) . . ?
C50A C36A Ho2 99.4(4) . . ?
C37A C36A Ho2 63.6(3) . . ?
C49A C37A C36A 118.4(7) . . ?
C49A C37A C38A 108.7(8) . . ?
C36A C37A C38A 121.8(7) . . ?
C49A C37A Ho2 85.3(4) . . ?
C36A C37A Ho2 82.6(4) . . ?
C38A C37A Ho2 68.5(3) . . ?
C43A C38A C39A 120.0(6) . . ?
C43A C38A C37A 106.9(6) . . ?
C39A C38A C37A 118.8(8) . . ?
C43A C38A Ho2 81.6(4) . . ?
C39A C38A Ho2 76.6(4) . . ?
C37A C38A Ho2 73.7(4) . . ?
C34A C39A C40A 113.6(6) . . ?
C34A C39A C38A 117.5(6) . . ?
C40A C39A C38A 117.7(6) . . ?
C34A C39A Ho2 81.0(4) . . ?
C40A C39A Ho2 89.1(4) . . ?
C38A C39A Ho2 67.0(3) . . ?
C80A C40A C39A 122.2(7) . . ?
C80A C40A C41A 107.4(6) . . ?
C39A C40A C41A 121.5(6) . . ?
C80A C40A Ho2 99.2(4) . . ?
C39A C40A Ho2 59.4(3) . . ?
C41A C40A Ho2 85.4(3) . . ?
C42A C41A C69A 120.9(6) . . ?
C42A C41A C40A 120.9(6) . . ?
C69A C41A C40A 108.2(6) . . ?
C41A C42A C2A 117.0(8) . . ?
C41A C42A C43A 118.1(6) . . ?
C2A C42A C43A 116.6(7) . . ?
C41A C42A Ho2 81.8(4) . . ?
C2A C42A Ho2 100.6(5) . . ?
C43A C42A Ho2 60.1(4) . . ?
C38A C43A C44A 108.0(7) . . ?
C38A C43A C42A 121.6(6) . . ?
C44A C43A C42A 118.6(7) . . ?
C38A C43A Ho2 63.3(4) . . ?
C44A C43A Ho2 81.9(4) . . ?
C42A C43A Ho2 89.6(4) . . ?
C45A C44A C43A 122.7(9) . . ?
C45A C44A C49A 121.4(8) . . ?
C43A C44A C49A 108.4(7) . . ?
C45A C44A Ho2 103.8(5) . . ?
C43A C44A Ho2 66.0(4) . . ?
C49A C44A Ho2 71.0(4) . . ?
C1A C45A C44A 117.6(8) . . ?
C1A C45A C46A 117.0(8) . . ?
C44A C45A C46A 118.0(10) . . ?
C47A C46A C45A 120.7(8) . . ?
C47A C46A C67A 110.4(9) . . ?
C45A C46A C67A 120.2(9) . . ?
C48A C47A C63A 122.4(9) . . ?
C48A C47A C46A 121.5(8) . . ?
C63A C47A C46A 106.0(8) . . ?
C47A C48A C51A 118.5(9) . . ?
C47A C48A C49A 118.9(10) . . ?
C51A C48A C49A 116.3(8) . . ?
C37A C49A C48A 124.0(10) . . ?
C37A C49A C44A 108.1(7) . . ?
C48A C49A C44A 119.0(8) . . ?
C37A C49A Ho2 62.0(3) . . ?
C48A C49A Ho2 99.7(5) . . ?
C44A C49A Ho2 77.3(4) . . ?
C51A C50A C54A 107.5(8) . . ?
C51A C50A C36A 122.6(9) . . ?
C54A C50A C36A 121.6(8) . . ?
C48A C51A C50A 121.1(8) . . ?
C48A C51A C52A 119.5(8) . . ?
C50A C51A C52A 109.8(9) . . ?
C62A C52A C53A 123.0(8) . . ?
C62A C52A C51A 120.9(9) . . ?
C53A C52A C51A 106.2(8) . . ?
C56A C53A C52A 120.8(8) . . ?
C56A C53A C54A 120.7(9) . . ?
C52A C53A C54A 108.8(9) . . ?
C30A C54A C50A 121.8(7) . . ?
C30A C54A C53A 120.4(9) . . ?
C50A C54A C53A 107.7(9) . . ?
C29A C55A C56A 119.2(9) . . ?
C29A C55A C22A 108.5(7) . . ?
C56A C55A C22A 123.6(7) . . ?
C29A C55A Lu1 79.5(4) . . ?
C56A C55A Lu1 97.0(4) . . ?
C22A C55A Lu1 62.9(4) . . ?
C53A C56A C57A 116.9(8) . . ?
C53A C56A C55A 120.0(8) . . ?
C57A C56A C55A 117.2(8) . . ?
C58A C57A C56A 119.7(7) . . ?
C58A C57A C61A 107.8(6) . . ?
C56A C57A C61A 121.9(8) . . ?
C21A C58A C57A 123.1(6) . . ?
C21A C58A C59A 121.7(6) . . ?
C57A C58A C59A 107.4(7) . . ?
C15A C59A C60A 120.3(6) . . ?
C15A C59A C58A 120.6(6) . . ?
C60A C59A C58A 109.1(6) . . ?
C65A C60A C59A 122.2(6) . . ?
C65A C60A C61A 121.3(7) . . ?
C59A C60A C61A 106.5(6) . . ?
C62A C61A C60A 121.2(8) . . ?
C62A C61A C57A 120.9(8) . . ?
C60A C61A C57A 109.1(6) . . ?
C63A C62A C61A 117.7(8) . . ?
C63A C62A C52A 119.4(8) . . ?
C61A C62A C52A 116.0(9) . . ?
C62A C63A C47A 119.1(8) . . ?
C62A C63A C64A 122.3(7) . . ?
C47A C63A C64A 108.5(8) . . ?
C67A C64A C65A 121.1(8) . . ?
C67A C64A C63A 109.0(7) . . ?
C65A C64A C63A 119.9(8) . . ?
C60A C65A C66A 118.6(7) . . ?
C60A C65A C64A 117.3(7) . . ?
C66A C65A C64A 117.2(7) . . ?
C65A C66A C14A 118.1(7) . . ?
C65A C66A C7A 122.5(7) . . ?
C14A C66A C7A 109.1(7) . . ?
C65A C66A Ho1 97.5(4) . . ?
C14A C66A Ho1 78.8(4) . . ?
C7A C66A Ho1 60.9(3) . . ?
C64A C67A C6A 121.9(8) . . ?
C64A C67A C46A 106.0(9) . . ?
C6A C67A C46A 123.5(8) . . ?
C3A C68A C73A 117.2(7) . . ?
C3A C68A C69A 118.2(8) . . ?
C73A C68A C69A 117.1(8) . . ?
C70A C69A C41A 107.9(6) . . ?
C70A C69A C68A 121.1(7) . . ?
C41A C69A C68A 121.1(7) . . ?
C71A C70A C69A 121.4(7) . . ?
C71A C70A C80A 121.1(7) . . ?
C69A C70A C80A 108.5(6) . . ?
C77A C71A C72A 119.4(7) . . ?
C77A C71A C70A 117.4(7) . . ?
C72A C71A C70A 116.2(8) . . ?
C71A C72A C73A 123.4(8) . . ?
C71A C72A C74A 120.4(8) . . ?
C73A C72A C74A 107.5(7) . . ?
C68A C73A C72A 120.5(7) . . ?
C68A C73A C10A 121.0(8) . . ?
C72A C73A C10A 109.2(8) . . ?
C75A C74A C11A 120.9(8) . . ?
C75A C74A C72A 120.4(7) . . ?
C11A C74A C72A 108.0(8) . . ?
C74A C75A C18A 117.6(8) . . ?
C74A C75A C76A 119.0(8) . . ?
C18A C75A C76A 116.4(9) . . ?
C77A C76A C75A 120.2(8) . . ?
C77A C76A C25A 108.6(7) . . ?
C75A C76A C25A 121.9(8) . . ?
C71A C77A C78A 122.9(7) . . ?
C71A C77A C76A 120.4(7) . . ?
C78A C77A C76A 107.6(7) . . ?
C26A C78A C77A 109.4(7) . . ?
C26A C78A C79A 121.0(7) . . ?
C77A C78A C79A 119.8(7) . . ?
C33A C79A C80A 115.9(6) . . ?
C33A C79A C78A 118.7(7) . . ?
C80A C79A C78A 118.7(6) . . ?
C79A C80A C40A 123.3(6) . . ?
C79A C80A C70A 119.9(6) . . ?
C40A C80A C70A 108.0(6) . . ?
N1P Ni1P N2P 89.97(16) . . ?
N1P Ni1P N3P 177.62(18) . . ?
N2P Ni1P N3P 89.92(16) . . ?
N1P Ni1P N4P 89.99(17) . . ?
N2P Ni1P N4P 178.07(18) . . ?
N3P Ni1P N4P 90.04(16) . . ?
C20P N1P C2P 104.1(4) . . ?
C20P N1P Ni1P 128.2(3) . . ?
C2P N1P Ni1P 127.7(3) . . ?
C9P N2P C6P 104.5(4) . . ?
C9P N2P Ni1P 127.7(3) . . ?
C6P N2P Ni1P 127.7(3) . . ?
C11P N3P C14P 104.5(4) . . ?
C11P N3P Ni1P 127.5(3) . . ?
C14P N3P Ni1P 127.9(3) . . ?
C19P N4P C16P 105.0(4) . . ?
C19P N4P Ni1P 127.7(3) . . ?
C16P N4P Ni1P 127.3(3) . . ?
C19P C1P C2P 124.7(5) . . ?
C19P C1P H1P 117.7 . . ?
C2P C1P H1P 117.7 . . ?
C1P C2P N1P 124.7(5) . . ?
C1P C2P C3P 124.3(5) . . ?
N1P C2P C3P 111.0(4) . . ?
C4P C3P C2P 106.8(4) . . ?
C4P C3P C21P 128.1(5) . . ?
C2P C3P C21P 124.9(5) . . ?
C3P C4P C20P 106.0(4) . . ?
C3P C4P C23P 128.8(5) . . ?
C20P C4P C23P 125.2(5) . . ?
C6P C5P C20P 124.3(4) . . ?
C6P C5P H5P 117.8 . . ?
C20P C5P H5P 117.8 . . ?
C5P C6P N2P 125.1(4) . . ?
C5P C6P C7P 123.9(4) . . ?
N2P C6P C7P 111.0(4) . . ?
C8P C7P C6P 106.6(4) . . ?
C8P C7P C25P 128.9(5) . . ?
C6P C7P C25P 124.5(5) . . ?
C7P C8P C9P 106.3(4) . . ?
C7P C8P C27P 129.1(4) . . ?
C9P C8P C27P 124.5(4) . . ?
N2P C9P C10P 125.1(4) . . ?
N2P C9P C8P 111.6(4) . . ?
C10P C9P C8P 123.3(4) . . ?
C11P C10P C9P 124.5(4) . . ?
C11P C10P H10P 117.7 . . ?
C9P C10P H10P 117.7 . . ?
C10P C11P N3P 125.2(4) . . ?
C10P C11P C12P 123.6(4) . . ?
N3P C11P C12P 111.2(4) . . ?
C13P C12P C11P 106.3(4) . . ?
C13P C12P C29P 128.6(4) . . ?
C11P C12P C29P 125.1(4) . . ?
C12P C13P C14P 106.4(4) . . ?
C12P C13P C31P 128.1(5) . . ?
C14P C13P C31P 125.3(4) . . ?
N3P C14P C15P 124.8(4) . . ?
N3P C14P C13P 111.7(4) . . ?
C15P C14P C13P 123.5(4) . . ?
C16P C15P C14P 124.0(4) . . ?
C16P C15P H15P 118.0 . . ?
C14P C15P H15P 118.0 . . ?
N4P C16P C15P 125.7(4) . . ?
N4P C16P C17P 110.9(4) . . ?
C15P C16P C17P 123.2(4) . . ?
C18P C17P C16P 106.5(4) . . ?
C18P C17P C33P 128.5(5) . . ?
C16P C17P C33P 125.1(5) . . ?
C17P C18P C19P 106.5(4) . . ?
C17P C18P C35P 127.9(5) . . ?
C19P C18P C35P 125.6(5) . . ?
N4P C19P C1P 125.3(4) . . ?
N4P C19P C18P 111.0(4) . . ?
C1P C19P C18P 123.7(5) . . ?
N1P C20P C5P 124.6(4) . . ?
N1P C20P C4P 112.1(4) . . ?
C5P C20P C4P 123.3(4) . . ?
C3P C21P C22P 112.5(6) . . ?
C3P C21P H21A 109.1 . . ?
C22P C21P H21A 109.1 . . ?
C3P C21P H21B 109.1 . . ?
C22P C21P H21B 109.1 . . ?
H21A C21P H21B 107.8 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C4P C23P C24P 112.8(5) . . ?
C4P C23P H23A 109.0 . . ?
C24P C23P H23A 109.0 . . ?
C4P C23P H23B 109.0 . . ?
C24P C23P H23B 109.0 . . ?
H23A C23P H23B 107.8 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 112.2(5) . . ?
C7P C25P H25A 109.2 . . ?
C26P C25P H25A 109.2 . . ?
C7P C25P H25B 109.2 . . ?
C26P C25P H25B 109.2 . . ?
H25A C25P H25B 107.9 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 113.1(5) . . ?
C8P C27P H27A 109.0 . . ?
C28P C27P H27A 109.0 . . ?
C8P C27P H27B 109.0 . . ?
C28P C27P H27B 109.0 . . ?
H27A C27P H27B 107.8 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 112.4(5) . . ?
C12P C29P H29A 109.1 . . ?
C30P C29P H29A 109.1 . . ?
C12P C29P H29B 109.1 . . ?
C30P C29P H29B 109.1 . . ?
H29A C29P H29B 107.9 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C13P C31P C32P 112.3(5) . . ?
C13P C31P H31A 109.2 . . ?
C32P C31P H31A 109.2 . . ?
C13P C31P H31B 109.2 . . ?
C32P C31P H31B 109.2 . . ?
H31A C31P H31B 107.9 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 113.3(5) . . ?
C17P C33P H33A 108.9 . . ?
C34P C33P H33A 108.9 . . ?
C17P C33P H33B 108.9 . . ?
C34P C33P H33B 108.9 . . ?
H33A C33P H33B 107.7 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C18P C35P C36P 112.8(5) . . ?
C18P C35P H35A 109.0 . . ?
C36P C35P H35A 109.0 . . ?
C18P C35P H35B 109.0 . . ?
C36P C35P H35B 109.0 . . ?
H35A C35P H35B 107.8 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C6S C1S C2S 119.7(6) . . ?
C6S C1S H1S 120.1 . . ?
C2S C1S H1S 120.1 . . ?
C3S C2S C1S 122.8(8) . . ?
C3S C2S H2S 118.6 . . ?
C1S C2S H2S 118.6 . . ?
C2S C3S C4S 117.1(8) . . ?
C2S C3S H3S 121.5 . . ?
C4S C3S H3S 121.5 . . ?
C5S C4S C3S 120.1(7) . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 119.6(7) . . ?
C6S C5S H5S 120.2 . . ?
C4S C5S H5S 120.2 . . ?
C1S C6S C5S 120.7(8) . . ?
C1S C6S H6S 119.7 . . ?
C5S C6S H6S 119.7 . . ?
C12S C7S C8S 121.1(14) . . ?
C12S C7S H7S 119.5 . . ?
C8S C7S H7S 119.5 . . ?
C9S C8S C7S 117.2(15) . . ?
C9S C8S H8S 121.4 . . ?
C7S C8S H8S 121.4 . . ?
C8S C9S C10S 118.9(17) . . ?
C8S C9S H9S 120.5 . . ?
C10S C9S H9S 120.5 . . ?
C11S C10S C9S 123.4(18) . . ?
C11S C10S H10S 118.3 . . ?
C9S C10S H10S 118.3 . . ?
C10S C11S C12S 113.6(17) . . ?
C10S C11S H11S 123.2 . . ?
C12S C11S H11S 123.2 . . ?
C7S C12S C11S 125.0(15) . . ?
C7S C12S H12S 117.5 . . ?
C11S C12S H12S 117.5 . . ?

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
C45A C1A C2A C42A 4.0(12) . . . . ?
C5A C1A C2A C42A 153.3(7) . . . . ?
C45A C1A C2A C3A -148.3(8) . . . . ?
C5A C1A C2A C3A 1.0(8) . . . . ?
C42A C2A C3A C68A -5.7(11) . . . . ?
C1A C2A C3A C68A 146.5(7) . . . . ?
C42A C2A C3A C4A -153.4(7) . . . . ?
C1A C2A C3A C4A -1.1(8) . . . . ?
C68A C3A C4A C9A 0.6(11) . . . . ?
C2A C3A C4A C9A 147.3(7) . . . . ?
C68A C3A C4A C5A -145.9(7) . . . . ?
C2A C3A C4A C5A 0.8(9) . . . . ?
C68A C3A C4A Ho1 -67.6(7) . . . . ?
C2A C3A C4A Ho1 79.1(6) . . . . ?
C9A C4A C5A C6A 0.8(11) . . . . ?
C3A C4A C5A C6A 147.3(7) . . . . ?
Ho1 C4A C5A C6A 50.8(7) . . . . ?
C9A C4A C5A C1A -146.6(7) . . . . ?
C3A C4A C5A C1A -0.1(9) . . . . ?
Ho1 C4A C5A C1A -96.6(6) . . . . ?
C9A C4A C5A Ho1 -50.0(6) . . . . ?
C3A C4A C5A Ho1 96.4(5) . . . . ?
C45A C1A C5A C6A -0.1(12) . . . . ?
C2A C1A C5A C6A -149.0(7) . . . . ?
C45A C1A C5A C4A 148.3(7) . . . . ?
C2A C1A C5A C4A -0.5(9) . . . . ?
C45A C1A C5A Ho1 73.9(8) . . . . ?
C2A C1A C5A Ho1 -74.9(6) . . . . ?
C4A C5A C6A C67A -144.1(7) . . . . ?
C1A C5A C6A C67A -0.5(11) . . . . ?
Ho1 C5A C6A C67A -92.8(6) . . . . ?
C4A C5A C6A C7A 3.4(11) . . . . ?
C1A C5A C6A C7A 147.1(8) . . . . ?
Ho1 C5A C6A C7A 54.8(6) . . . . ?
C4A C5A C6A Ho1 -51.4(7) . . . . ?
C1A C5A C6A Ho1 92.2(7) . . . . ?
C5A C6A C7A C8A -4.5(10) . . . . ?
C67A C6A C7A C8A 142.0(7) . . . . ?
Ho1 C6A C7A C8A 55.9(6) . . . . ?
C5A C6A C7A C66A -139.5(7) . . . . ?
C67A C6A C7A C66A 7.1(9) . . . . ?
Ho1 C6A C7A C66A -79.0(5) . . . . ?
C5A C6A C7A Ho1 -60.5(6) . . . . ?
C67A C6A C7A Ho1 86.1(6) . . . . ?
C6A C7A C8A C13A -137.3(7) . . . . ?
C66A C7A C8A C13A 1.9(7) . . . . ?
Ho1 C7A C8A C13A -76.3(4) . . . . ?
C6A C7A C8A C9A 1.5(10) . . . . ?
C66A C7A C8A C9A 140.8(6) . . . . ?
Ho1 C7A C8A C9A 62.5(5) . . . . ?
C6A C7A C8A Ho1 -61.0(6) . . . . ?
C66A C7A C8A Ho1 78.3(4) . . . . ?
C5A C4A C9A C10A 141.3(7) . . . . ?
C3A C4A C9A C10A -1.0(10) . . . . ?
Ho1 C4A C9A C10A 87.0(6) . . . . ?
C5A C4A C9A C8A -4.0(10) . . . . ?
C3A C4A C9A C8A -146.3(7) . . . . ?
Ho1 C4A C9A C8A -58.3(5) . . . . ?
C5A C4A C9A Ho1 54.4(6) . . . . ?
C3A C4A C9A Ho1 -88.0(6) . . . . ?
C7A C8A C9A C4A 2.8(10) . . . . ?
C13A C8A C9A C4A 137.7(7) . . . . ?
Ho1 C8A C9A C4A 65.2(6) . . . . ?
C7A C8A C9A C10A -142.1(7) . . . . ?
C13A C8A C9A C10A -7.2(10) . . . . ?
Ho1 C8A C9A C10A -79.7(6) . . . . ?
C7A C8A C9A Ho1 -62.4(6) . . . . ?
C13A C8A C9A Ho1 72.5(6) . . . . ?
C4A C9A C10A C73A 2.1(10) . . . . ?
C8A C9A C10A C73A 147.7(7) . . . . ?
Ho1 C9A C10A C73A 82.2(7) . . . . ?
C4A C9A C10A C11A -142.2(7) . . . . ?
C8A C9A C10A C11A 3.5(9) . . . . ?
Ho1 C9A C10A C11A -62.1(6) . . . . ?
C4A C9A C10A Ho1 -80.1(6) . . . . ?
C8A C9A C10A Ho1 65.6(5) . . . . ?
C73A C10A C11A C74A 1.5(7) . . . . ?
C9A C10A C11A C74A 150.6(6) . . . . ?
Ho1 C10A C11A C74A 102.4(4) . . . . ?
C73A C10A C11A C12A -146.7(6) . . . . ?
C9A C10A C11A C12A 2.4(9) . . . . ?
Ho1 C10A C11A C12A -45.8(6) . . . . ?
C74A C11A C12A C17A 2.3(9) . . . . ?
C10A C11A C12A C17A 146.2(6) . . . . ?
C74A C11A C12A C13A -148.1(7) . . . . ?
C10A C11A C12A C13A -4.1(9) . . . . ?
C74A C11A C12A Ho1 -100.8(6) . . . . ?
C10A C11A C12A Ho1 43.1(5) . . . . ?
C17A C12A C13A C14A -5.5(9) . . . . ?
C11A C12A C13A C14A 144.3(6) . . . . ?
Ho1 C12A C13A C14A 85.5(5) . . . . ?
C17A C12A C13A C8A -149.7(6) . . . . ?
C11A C12A C13A C8A 0.0(9) . . . . ?
Ho1 C12A C13A C8A -58.8(6) . . . . ?
C17A C12A C13A Ho1 -91.0(6) . . . . ?
C11A C12A C13A Ho1 58.8(6) . . . . ?
C7A C8A C13A C12A 145.3(6) . . . . ?
C9A C8A C13A C12A 5.8(10) . . . . ?
Ho1 C8A C13A C12A 74.1(6) . . . . ?
C7A C8A C13A C14A -2.0(7) . . . . ?
C9A C8A C13A C14A -141.6(6) . . . . ?
Ho1 C8A C13A C14A -73.2(4) . . . . ?
C7A C8A C13A Ho1 71.1(5) . . . . ?
C9A C8A C13A Ho1 -68.4(5) . . . . ?
C12A C13A C14A C15A 1.3(9) . . . . ?
C8A C13A C14A C15A 150.4(6) . . . . ?
Ho1 C13A C14A C15A 91.8(6) . . . . ?
C12A C13A C14A C66A -147.8(6) . . . . ?
C8A C13A C14A C66A 1.3(7) . . . . ?
Ho1 C13A C14A C66A -57.3(4) . . . . ?
C12A C13A C14A Ho1 -90.5(5) . . . . ?
C8A C13A C14A Ho1 58.6(4) . . . . ?
C13A C14A C15A C59A -147.4(6) . . . . ?
C66A C14A C15A C59A -2.9(8) . . . . ?
Ho1 C14A C15A C59A -78.8(5) . . . . ?
C13A C14A C15A C16A 4.1(9) . . . . ?
C66A C14A C15A C16A 148.5(6) . . . . ?
Ho1 C14A C15A C16A 72.6(6) . . . . ?
C59A C15A C16A C20A 2.7(9) . . . . ?
C14A C15A C16A C20A -148.8(6) . . . . ?
C59A C15A C16A C17A 146.5(6) . . . . ?
C14A C15A C16A C17A -5.0(8) . . . . ?
C11A C12A C17A C18A -1.6(8) . . . . ?
C13A C12A C17A C18A 148.5(6) . . . . ?
Ho1 C12A C17A C18A 86.8(6) . . . . ?
C11A C12A C17A C16A -145.6(6) . . . . ?
C13A C12A C17A C16A 4.5(9) . . . . ?
Ho1 C12A C17A C16A -57.2(7) . . . . ?
C15A C16A C17A C18A -146.9(6) . . . . ?
C20A C16A C17A C18A 1.5(8) . . . . ?
C15A C16A C17A C12A 0.9(9) . . . . ?
C20A C16A C17A C12A 149.3(6) . . . . ?
C12A C17A C18A C75A -2.1(9) . . . . ?
C16A C17A C18A C75A 146.3(6) . . . . ?
C12A C17A C18A C19A -150.2(6) . . . . ?
C16A C17A C18A C19A -1.8(7) . . . . ?
C17A C18A C19A C24A 148.9(6) . . . . ?
C75A C18A C19A C24A 0.6(10) . . . . ?
C17A C18A C19A C20A 1.4(7) . . . . ?
C75A C18A C19A C20A -146.9(6) . . . . ?
C17A C18A C19A Lu1 79.6(5) . . . . ?
C75A C18A C19A Lu1 -68.6(6) . . . . ?
C15A C16A C20A C21A 0.3(10) . . . . ?
C17A C16A C20A C21A -146.9(6) . . . . ?
C15A C16A C20A C19A 146.6(6) . . . . ?
C17A C16A C20A C19A -0.6(8) . . . . ?
C15A C16A C20A Lu1 72.5(7) . . . . ?
C17A C16A C20A Lu1 -74.7(5) . . . . ?
C24A C19A C20A C21A -2.9(11) . . . . ?
C18A C19A C20A C21A 144.7(7) . . . . ?
Lu1 C19A C20A C21A 48.7(7) . . . . ?
C24A C19A C20A C16A -148.2(7) . . . . ?
C18A C19A C20A C16A -0.5(7) . . . . ?
Lu1 C19A C20A C16A -96.5(5) . . . . ?
C24A C19A C20A Lu1 -51.6(7) . . . . ?
C18A C19A C20A Lu1 96.0(5) . . . . ?
C16A C20A C21A C58A -0.9(10) . . . . ?
C19A C20A C21A C58A -142.4(7) . . . . ?
Lu1 C20A C21A C58A -92.6(6) . . . . ?
C16A C20A C21A C22A 148.3(7) . . . . ?
C19A C20A C21A C22A 6.9(11) . . . . ?
Lu1 C20A C21A C22A 56.7(6) . . . . ?
C16A C20A C21A Lu1 91.6(6) . . . . ?
C19A C20A C21A Lu1 -49.8(7) . . . . ?
C58A C21A C22A C55A 8.7(11) . . . . ?
C20A C21A C22A C55A -140.0(8) . . . . ?
Lu1 C21A C22A C55A -76.8(7) . . . . ?
C58A C21A C22A C23A 143.6(8) . . . . ?
C20A C21A C22A C23A -5.1(11) . . . . ?
Lu1 C21A C22A C23A 58.1(6) . . . . ?
C58A C21A C22A Lu1 85.6(6) . . . . ?
C20A C21A C22A Lu1 -63.2(6) . . . . ?
C21A C22A C23A C24A -0.7(12) . . . . ?
C55A C22A C23A C24A 137.6(8) . . . . ?
Lu1 C22A C23A C24A 62.2(7) . . . . ?
C21A C22A C23A C28A -139.6(8) . . . . ?
C55A C22A C23A C28A -1.3(9) . . . . ?
Lu1 C22A C23A C28A -76.7(5) . . . . ?
C21A C22A C23A Lu1 -62.9(7) . . . . ?
C55A C22A C23A Lu1 75.4(6) . . . . ?
C28A C23A C24A C25A -5.4(11) . . . . ?
C22A C23A C24A C25A -138.8(8) . . . . ?
Lu1 C23A C24A C25A -78.7(6) . . . . ?
C28A C23A C24A C19A 138.1(8) . . . . ?
C22A C23A C24A C19A 4.7(12) . . . . ?
Lu1 C23A C24A C19A 64.8(7) . . . . ?
C28A C23A C24A Lu1 73.2(7) . . . . ?
C22A C23A C24A Lu1 -60.2(7) . . . . ?
C20A C19A C24A C23A -3.0(11) . . . . ?
C18A C19A C24A C23A -145.6(7) . . . . ?
Lu1 C19A C24A C23A -58.5(6) . . . . ?
C20A C19A C24A C25A 142.0(8) . . . . ?
C18A C19A C24A C25A -0.6(10) . . . . ?
Lu1 C19A C24A C25A 86.5(6) . . . . ?
C20A C19A C24A Lu1 55.5(7) . . . . ?
C18A C19A C24A Lu1 -87.1(6) . . . . ?
C23A C24A C25A C26A 2.7(11) . . . . ?
C19A C24A C25A C26A -141.5(7) . . . . ?
Lu1 C24A C25A C26A -62.6(7) . . . . ?
C23A C24A C25A C76A 145.8(7) . . . . ?
C19A C24A C25A C76A 1.6(10) . . . . ?
Lu1 C24A C25A C76A 80.5(7) . . . . ?
C23A C24A C25A Lu1 65.3(6) . . . . ?
C19A C24A C25A Lu1 -78.9(6) . . . . ?
C24A C25A C26A C27A 2.8(11) . . . . ?
C76A C25A C26A C27A -145.7(7) . . . . ?
Lu1 C25A C26A C27A -46.5(7) . . . . ?
C24A C25A C26A C78A 149.9(7) . . . . ?
C76A C25A C26A C78A 1.4(7) . . . . ?
Lu1 C25A C26A C78A 100.7(5) . . . . ?
C78A C26A C27A C32A 2.7(9) . . . . ?
C25A C26A C27A C32A 145.4(7) . . . . ?
C78A C26A C27A C28A -147.8(7) . . . . ?
C25A C26A C27A C28A -5.0(10) . . . . ?
C78A C26A C27A Lu1 -98.6(6) . . . . ?
C25A C26A C27A Lu1 44.1(6) . . . . ?
C26A C27A C28A C29A 142.4(7) . . . . ?
C32A C27A C28A C29A -8.0(10) . . . . ?
Lu1 C27A C28A C29A 81.6(6) . . . . ?
C26A C27A C28A C23A 2.1(11) . . . . ?
C32A C27A C28A C23A -148.3(8) . . . . ?
Lu1 C27A C28A C23A -58.7(6) . . . . ?
C26A C27A C28A Lu1 60.8(7) . . . . ?
C32A C27A C28A Lu1 -89.6(6) . . . . ?
C24A C23A C28A C29A -140.1(7) . . . . ?
C22A C23A C28A C29A 0.7(9) . . . . ?
Lu1 C23A C28A C29A -69.4(6) . . . . ?
C24A C23A C28A C27A 3.2(12) . . . . ?
C22A C23A C28A C27A 144.0(8) . . . . ?
Lu1 C23A C28A C27A 73.9(7) . . . . ?
C24A C23A C28A Lu1 -70.7(6) . . . . ?
C22A C23A C28A Lu1 70.1(5) . . . . ?
C27A C28A C29A C55A -144.6(7) . . . . ?
C23A C28A C29A C55A 0.2(9) . . . . ?
Lu1 C28A C29A C55A -57.0(5) . . . . ?
C27A C28A C29A C30A 5.1(10) . . . . ?
C23A C28A C29A C30A 149.9(7) . . . . ?
Lu1 C28A C29A C30A 92.6(6) . . . . ?
C27A C28A C29A Lu1 -87.5(6) . . . . ?
C23A C28A C29A Lu1 57.3(5) . . . . ?
C55A C29A C30A C54A -2.5(9) . . . . ?
C28A C29A C30A C54A -148.9(7) . . . . ?
Lu1 C29A C30A C54A -77.2(7) . . . . ?
C55A C29A C30A C31A 146.3(7) . . . . ?
C28A C29A C30A C31A -0.1(10) . . . . ?
Lu1 C29A C30A C31A 71.6(7) . . . . ?
C54A C30A C31A C32A 148.1(6) . . . . ?
C29A C30A C31A C32A -1.7(9) . . . . ?
C54A C30A C31A C35A 2.3(9) . . . . ?
C29A C30A C31A C35A -147.5(7) . . . . ?
C26A C27A C32A C31A -143.8(7) . . . . ?
C28A C27A C32A C31A 6.7(10) . . . . ?
Lu1 C27A C32A C31A -55.3(7) . . . . ?
C26A C27A C32A C33A -2.1(9) . . . . ?
C28A C27A C32A C33A 148.4(6) . . . . ?
Lu1 C27A C32A C33A 86.3(6) . . . . ?
C35A C31A C32A C27A 147.9(6) . . . . ?
C30A C31A C32A C27A -1.7(10) . . . . ?
C35A C31A C32A C33A 1.7(7) . . . . ?
C30A C31A C32A C33A -147.9(6) . . . . ?
C27A C32A C33A C79A -1.1(9) . . . . ?
C31A C32A C33A C79A 146.9(6) . . . . ?
C27A C32A C33A C34A -150.0(6) . . . . ?
C31A C32A C33A C34A -2.0(6) . . . . ?
C79A C33A C34A C39A 2.1(9) . . . . ?
C32A C33A C34A C39A 150.4(6) . . . . ?
C79A C33A C34A C35A -146.6(6) . . . . ?
C32A C33A C34A C35A 1.7(6) . . . . ?
C79A C33A C34A Ho2 -65.6(6) . . . . ?
C32A C33A C34A Ho2 82.7(5) . . . . ?
C32A C31A C35A C36A -147.2(6) . . . . ?
C30A C31A C35A C36A 0.7(9) . . . . ?
C32A C31A C35A C34A -0.7(7) . . . . ?
C30A C31A C35A C34A 147.2(6) . . . . ?
C32A C31A C35A Ho2 -73.1(5) . . . . ?
C30A C31A C35A Ho2 74.8(6) . . . . ?
C39A C34A C35A C36A -2.7(9) . . . . ?
C33A C34A C35A C36A 146.0(6) . . . . ?
Ho2 C34A C35A C36A 48.8(6) . . . . ?
C39A C34A C35A C31A -149.3(6) . . . . ?
C33A C34A C35A C31A -0.6(6) . . . . ?
Ho2 C34A C35A C31A -97.9(4) . . . . ?
C39A C34A C35A Ho2 -51.5(5) . . . . ?
C33A C34A C35A Ho2 97.3(4) . . . . ?
C31A C35A C36A C50A -1.8(9) . . . . ?
C34A C35A C36A C50A -144.1(6) . . . . ?
Ho2 C35A C36A C50A -95.4(5) . . . . ?
C31A C35A C36A C37A 146.1(6) . . . . ?
C34A C35A C36A C37A 3.8(9) . . . . ?
Ho2 C35A C36A C37A 52.5(5) . . . . ?
C31A C35A C36A Ho2 93.6(5) . . . . ?
C34A C35A C36A Ho2 -48.7(5) . . . . ?
C35A C36A C37A C49A -141.2(6) . . . . ?
C50A C36A C37A C49A 6.6(9) . . . . ?
Ho2 C36A C37A C49A -80.6(5) . . . . ?
C35A C36A C37A C38A -1.6(9) . . . . ?
C50A C36A C37A C38A 146.2(6) . . . . ?
Ho2 C36A C37A C38A 59.0(5) . . . . ?
C35A C36A C37A Ho2 -60.6(5) . . . . ?
C50A C36A C37A Ho2 87.2(5) . . . . ?
C49A C37A C38A C43A 1.3(8) . . . . ?
C36A C37A C38A C43A -141.7(6) . . . . ?
Ho2 C37A C38A C43A -75.7(5) . . . . ?
C49A C37A C38A C39A 141.1(6) . . . . ?
C36A C37A C38A C39A -1.9(9) . . . . ?
Ho2 C37A C38A C39A 64.1(5) . . . . ?
C49A C37A C38A Ho2 76.9(5) . . . . ?
C36A C37A C38A Ho2 -66.1(6) . . . . ?
C35A C34A C39A C40A 142.2(6) . . . . ?
C33A C34A C39A C40A -1.4(8) . . . . ?
Ho2 C34A C39A C40A 85.0(5) . . . . ?
C35A C34A C39A C38A -0.9(9) . . . . ?
C33A C34A C39A C38A -144.5(6) . . . . ?
Ho2 C34A C39A C38A -58.1(5) . . . . ?
C35A C34A C39A Ho2 57.2(6) . . . . ?
C33A C34A C39A Ho2 -86.4(5) . . . . ?
C43A C38A C39A C34A 137.6(7) . . . . ?
C37A C38A C39A C34A 3.1(9) . . . . ?
Ho2 C38A C39A C34A 65.7(5) . . . . ?
C43A C38A C39A C40A -4.0(10) . . . . ?
C37A C38A C39A C40A -138.6(6) . . . . ?
Ho2 C38A C39A C40A -76.0(6) . . . . ?
C43A C38A C39A Ho2 71.9(6) . . . . ?
C37A C38A C39A Ho2 -62.6(5) . . . . ?
C34A C39A C40A C80A 1.3(8) . . . . ?
C38A C39A C40A C80A 144.4(6) . . . . ?
Ho2 C39A C40A C80A 81.1(5) . . . . ?
C34A C39A C40A C41A -141.7(6) . . . . ?
C38A C39A C40A C41A 1.3(9) . . . . ?
Ho2 C39A C40A C41A -62.0(6) . . . . ?
C34A C39A C40A Ho2 -79.8(5) . . . . ?
C38A C39A C40A Ho2 63.3(5) . . . . ?
C80A C40A C41A C42A -144.3(6) . . . . ?
C39A C40A C41A C42A 3.5(10) . . . . ?
Ho2 C40A C41A C42A -46.1(6) . . . . ?
C80A C40A C41A C69A 1.3(7) . . . . ?
C39A C40A C41A C69A 149.2(6) . . . . ?
Ho2 C40A C41A C69A 99.5(4) . . . . ?
C69A C41A C42A C2A 0.7(10) . . . . ?
C40A C41A C42A C2A 142.0(7) . . . . ?
C69A C41A C42A C43A -146.7(7) . . . . ?
C40A C41A C42A C43A -5.4(10) . . . . ?
C69A C41A C42A Ho2 -97.1(6) . . . . ?
C40A C41A C42A Ho2 44.2(6) . . . . ?
C1A C2A C42A C41A -146.1(7) . . . . ?
C3A C2A C42A C41A 2.6(10) . . . . ?
C1A C2A C42A C43A 1.8(11) . . . . ?
C3A C2A C42A C43A 150.5(7) . . . . ?
C1A C2A C42A Ho2 -60.0(8) . . . . ?
C3A C2A C42A Ho2 88.8(7) . . . . ?
C39A C38A C43A C44A -140.0(7) . . . . ?
C37A C38A C43A C44A -0.8(7) . . . . ?
Ho2 C38A C43A C44A -70.8(5) . . . . ?
C39A C38A C43A C42A 2.2(11) . . . . ?
C37A C38A C43A C42A 141.4(7) . . . . ?
Ho2 C38A C43A C42A 71.4(6) . . . . ?
C39A C38A C43A Ho2 -69.2(6) . . . . ?
C37A C38A C43A Ho2 70.0(5) . . . . ?
C41A C42A C43A C38A 2.6(10) . . . . ?
C2A C42A C43A C38A -144.9(7) . . . . ?
Ho2 C42A C43A C38A -57.8(6) . . . . ?
C41A C42A C43A C44A 140.9(7) . . . . ?
C2A C42A C43A C44A -6.6(10) . . . . ?
Ho2 C42A C43A C44A 80.5(6) . . . . ?
C41A C42A C43A Ho2 60.4(7) . . . . ?
C2A C42A C43A Ho2 -87.1(6) . . . . ?
C38A C43A C44A C45A 149.9(7) . . . . ?
C42A C43A C44A C45A 6.4(11) . . . . ?
Ho2 C43A C44A C45A 91.4(7) . . . . ?
C38A C43A C44A C49A 0.0(8) . . . . ?
C42A C43A C44A C49A -143.5(7) . . . . ?
Ho2 C43A C44A C49A -58.4(5) . . . . ?
C38A C43A C44A Ho2 58.4(4) . . . . ?
C42A C43A C44A Ho2 -85.0(6) . . . . ?
C2A C1A C45A C44A -4.4(12) . . . . ?
C5A C1A C45A C44A -148.5(8) . . . . ?
C2A C1A C45A C46A 145.0(8) . . . . ?
C5A C1A C45A C46A 0.9(11) . . . . ?
C43A C44A C45A C1A -0.8(12) . . . . ?
C49A C44A C45A C1A 145.3(8) . . . . ?
Ho2 C44A C45A C1A 69.3(8) . . . . ?
C43A C44A C45A C46A -149.9(8) . . . . ?
C49A C44A C45A C46A -3.9(11) . . . . ?
Ho2 C44A C45A C46A -79.8(7) . . . . ?
C1A C45A C46A C47A -145.7(8) . . . . ?
C44A C45A C46A C47A 3.6(11) . . . . ?
C1A C45A C46A C67A -1.1(11) . . . . ?
C44A C45A C46A C67A 148.2(8) . . . . ?
C45A C46A C47A C48A 1.4(11) . . . . ?
C67A C46A C47A C48A -146.3(7) . . . . ?
C45A C46A C47A C63A 147.5(7) . . . . ?
C67A C46A C47A C63A -0.2(7) . . . . ?
C63A C47A C48A C51A 4.3(9) . . . . ?
C46A C47A C48A C51A 144.9(7) . . . . ?
C63A C47A C48A C49A -146.8(7) . . . . ?
C46A C47A C48A C49A -6.2(10) . . . . ?
C36A C37A C49A C48A -3.6(9) . . . . ?
C38A C37A C49A C48A -148.0(7) . . . . ?
Ho2 C37A C49A C48A -82.6(6) . . . . ?
C36A C37A C49A C44A 143.2(7) . . . . ?
C38A C37A C49A C44A -1.3(8) . . . . ?
Ho2 C37A C49A C44A 64.2(6) . . . . ?
C36A C37A C49A Ho2 79.0(5) . . . . ?
C38A C37A C49A Ho2 -65.4(4) . . . . ?
C47A C48A C49A C37A 149.3(7) . . . . ?
C51A C48A C49A C37A -2.5(10) . . . . ?
C47A C48A C49A C44A 5.9(10) . . . . ?
C51A C48A C49A C44A -145.9(7) . . . . ?
C47A C48A C49A Ho2 86.6(7) . . . . ?
C51A C48A C49A Ho2 -65.2(7) . . . . ?
C45A C44A C49A C37A -149.5(7) . . . . ?
C43A C44A C49A C37A 0.8(8) . . . . ?
Ho2 C44A C49A C37A -54.6(5) . . . . ?
C45A C44A C49A C48A -0.8(11) . . . . ?
C43A C44A C49A C48A 149.5(7) . . . . ?
Ho2 C44A C49A C48A 94.1(6) . . . . ?
C45A C44A C49A Ho2 -94.9(6) . . . . ?
C43A C44A C49A Ho2 55.4(5) . . . . ?
C35A C36A C50A C51A 144.2(7) . . . . ?
C37A C36A C50A C51A -4.0(9) . . . . ?
Ho2 C36A C50A C51A 61.1(7) . . . . ?
C35A C36A C50A C54A -0.1(9) . . . . ?
C37A C36A C50A C54A -148.3(6) . . . . ?
Ho2 C36A C50A C54A -83.2(7) . . . . ?
C47A C48A C51A C50A -146.5(7) . . . . ?
C49A C48A C51A C50A 5.3(10) . . . . ?
C47A C48A C51A C52A -3.9(9) . . . . ?
C49A C48A C51A C52A 148.0(6) . . . . ?
C54A C50A C51A C48A 146.4(7) . . . . ?
C36A C50A C51A C48A -2.2(10) . . . . ?
C54A C50A C51A C52A 0.5(7) . . . . ?
C36A C50A C51A C52A -148.1(7) . . . . ?
C48A C51A C52A C62A -0.4(9) . . . . ?
C50A C51A C52A C62A 146.1(6) . . . . ?
C48A C51A C52A C53A -147.1(6) . . . . ?
C50A C51A C52A C53A -0.6(7) . . . . ?
C62A C52A C53A C56A 0.8(10) . . . . ?
C51A C52A C53A C56A 146.6(6) . . . . ?
C62A C52A C53A C54A -145.4(6) . . . . ?
C51A C52A C53A C54A 0.4(7) . . . . ?
C31A C30A C54A C50A -4.2(9) . . . . ?
C29A C30A C54A C50A 145.3(7) . . . . ?
C31A C30A C54A C53A -145.4(7) . . . . ?
C29A C30A C54A C53A 4.1(10) . . . . ?
C51A C50A C54A C30A -145.7(6) . . . . ?
C36A C50A C54A C30A 3.2(10) . . . . ?
C51A C50A C54A C53A -0.2(7) . . . . ?
C36A C50A C54A C53A 148.7(6) . . . . ?
C56A C53A C54A C30A -0.3(11) . . . . ?
C52A C53A C54A C30A 145.9(7) . . . . ?
C56A C53A C54A C50A -146.4(7) . . . . ?
C52A C53A C54A C50A -0.1(7) . . . . ?
C28A C29A C55A C56A 147.7(7) . . . . ?
C30A C29A C55A C56A -2.9(9) . . . . ?
Lu1 C29A C55A C56A 92.2(6) . . . . ?
C28A C29A C55A C22A -1.1(9) . . . . ?
C30A C29A C55A C22A -151.6(7) . . . . ?
Lu1 C29A C55A C22A -56.6(5) . . . . ?
C28A C29A C55A Lu1 55.5(5) . . . . ?
C30A C29A C55A Lu1 -95.1(6) . . . . ?
C21A C22A C55A C29A 141.1(7) . . . . ?
C23A C22A C55A C29A 1.5(9) . . . . ?
Lu1 C22A C55A C29A 67.2(5) . . . . ?
C21A C22A C55A C56A -6.0(11) . . . . ?
C23A C22A C55A C56A -145.5(7) . . . . ?
Lu1 C22A C55A C56A -79.9(7) . . . . ?
C21A C22A C55A Lu1 73.9(6) . . . . ?
C23A C22A C55A Lu1 -65.6(5) . . . . ?
C52A C53A C56A C57A 4.7(9) . . . . ?
C54A C53A C56A C57A 147.0(7) . . . . ?
C52A C53A C56A C55A -147.4(7) . . . . ?
C54A C53A C56A C55A -5.2(10) . . . . ?
C29A C55A C56A C53A 6.7(10) . . . . ?
C22A C55A C56A C53A 150.5(8) . . . . ?
Lu1 C55A C56A C53A 88.5(6) . . . . ?
C29A C55A C56A C57A -145.4(7) . . . . ?
C22A C55A C56A C57A -1.5(11) . . . . ?
Lu1 C55A C56A C57A -63.5(6) . . . . ?
C53A C56A C57A C58A -146.7(7) . . . . ?
C55A C56A C57A C58A 6.2(10) . . . . ?
C53A C56A C57A C61A -6.3(9) . . . . ?
C55A C56A C57A C61A 146.6(7) . . . . ?
C20A C21A C58A C57A 144.2(7) . . . . ?
C22A C21A C58A C57A -4.4(11) . . . . ?
Lu1 C21A C58A C57A 63.0(7) . . . . ?
C20A C21A C58A C59A -1.3(10) . . . . ?
C22A C21A C58A C59A -149.9(7) . . . . ?
Lu1 C21A C58A C59A -82.4(6) . . . . ?
C56A C57A C58A C21A -3.4(10) . . . . ?
C61A C57A C58A C21A -148.8(7) . . . . ?
C56A C57A C58A C59A 146.2(6) . . . . ?
C61A C57A C58A C59A 0.9(7) . . . . ?
C16A C15A C59A C60A -146.6(6) . . . . ?
C14A C15A C59A C60A 4.8(8) . . . . ?
C16A C15A C59A C58A -4.9(9) . . . . ?
C14A C15A C59A C58A 146.5(6) . . . . ?
C21A C58A C59A C15A 4.4(10) . . . . ?
C57A C58A C59A C15A -145.8(6) . . . . ?
C21A C58A C59A C60A 149.9(6) . . . . ?
C57A C58A C59A C60A -0.3(7) . . . . ?
C15A C59A C60A C65A -0.7(8) . . . . ?
C58A C59A C60A C65A -146.3(6) . . . . ?
C15A C59A C60A C61A 145.2(5) . . . . ?
C58A C59A C60A C61A -0.4(6) . . . . ?
C65A C60A C61A C62A -0.5(9) . . . . ?
C59A C60A C61A C62A -146.8(6) . . . . ?
C65A C60A C61A C57A 147.2(6) . . . . ?
C59A C60A C61A C57A 1.0(7) . . . . ?
C58A C57A C61A C62A 146.7(6) . . . . ?
C56A C57A C61A C62A 2.3(9) . . . . ?
C58A C57A C61A C60A -1.2(7) . . . . ?
C56A C57A C61A C60A -145.6(6) . . . . ?
C60A C61A C62A C63A -3.5(9) . . . . ?
C57A C61A C62A C63A -147.5(6) . . . . ?
C60A C61A C62A C52A 147.2(6) . . . . ?
C57A C61A C62A C52A 3.2(9) . . . . ?
C53A C52A C62A C63A 145.4(7) . . . . ?
C51A C52A C62A C63A 4.3(9) . . . . ?
C53A C52A C62A C61A -4.8(9) . . . . ?
C51A C52A C62A C61A -145.9(7) . . . . ?
C61A C62A C63A C47A 145.8(6) . . . . ?
C52A C62A C63A C47A -3.9(9) . . . . ?
C61A C62A C63A C64A 4.3(9) . . . . ?
C52A C62A C63A C64A -145.4(6) . . . . ?
C48A C47A C63A C62A -0.4(9) . . . . ?
C46A C47A C63A C62A -146.1(6) . . . . ?
C48A C47A C63A C64A 145.9(7) . . . . ?
C46A C47A C63A C64A 0.2(7) . . . . ?
C62A C63A C64A C67A 144.9(6) . . . . ?
C47A C63A C64A C67A -0.1(7) . . . . ?
C62A C63A C64A C65A -1.2(9) . . . . ?
C47A C63A C64A C65A -146.1(6) . . . . ?
C59A C60A C65A C66A -5.4(9) . . . . ?
C61A C60A C65A C66A -146.5(6) . . . . ?
C59A C60A C65A C64A 144.7(6) . . . . ?
C61A C60A C65A C64A 3.7(8) . . . . ?
C67A C64A C65A C60A -144.8(6) . . . . ?
C63A C64A C65A C60A -2.9(9) . . . . ?
C67A C64A C65A C66A 5.8(9) . . . . ?
C63A C64A C65A C66A 147.7(6) . . . . ?
C60A C65A C66A C14A 7.1(9) . . . . ?
C64A C65A C66A C14A -143.0(6) . . . . ?
C60A C65A C66A C7A 148.5(6) . . . . ?
C64A C65A C66A C7A -1.7(9) . . . . ?
C60A C65A C66A Ho1 88.4(6) . . . . ?
C64A C65A C66A Ho1 -61.8(6) . . . . ?
C15A C14A C66A C65A -3.1(9) . . . . ?
C13A C14A C66A C65A 146.0(6) . . . . ?
Ho1 C14A C66A C65A 92.5(5) . . . . ?
C15A C14A C66A C7A -149.3(6) . . . . ?
C13A C14A C66A C7A -0.1(7) . . . . ?
Ho1 C14A C66A C7A -53.6(4) . . . . ?
C15A C14A C66A Ho1 -95.7(5) . . . . ?
C13A C14A C66A Ho1 53.5(4) . . . . ?
C6A C7A C66A C65A -4.7(10) . . . . ?
C8A C7A C66A C65A -145.5(6) . . . . ?
Ho1 C7A C66A C65A -79.7(6) . . . . ?
C6A C7A C66A C14A 139.6(6) . . . . ?
C8A C7A C66A C14A -1.2(7) . . . . ?
Ho1 C7A C66A C14A 64.7(5) . . . . ?
C6A C7A C66A Ho1 75.0(5) . . . . ?
C8A C7A C66A Ho1 -65.8(4) . . . . ?
C65A C64A C67A C6A -3.4(10) . . . . ?
C63A C64A C67A C6A -148.9(6) . . . . ?
C65A C64A C67A C46A 145.5(6) . . . . ?
C63A C64A C67A C46A 0.0(7) . . . . ?
C5A C6A C67A C64A 143.8(7) . . . . ?
C7A C6A C67A C64A -3.3(10) . . . . ?
Ho1 C6A C67A C64A 64.1(7) . . . . ?
C5A C6A C67A C46A 0.3(11) . . . . ?
C7A C6A C67A C46A -146.8(7) . . . . ?
Ho1 C6A C67A C46A -79.4(8) . . . . ?
C47A C46A C67A C64A 0.1(7) . . . . ?
C45A C46A C67A C64A -147.8(7) . . . . ?
C47A C46A C67A C6A 148.4(7) . . . . ?
C45A C46A C67A C6A 0.5(12) . . . . ?
C2A C3A C68A C73A -143.8(7) . . . . ?
C4A C3A C68A C73A -1.1(9) . . . . ?
C2A C3A C68A C69A 5.2(10) . . . . ?
C4A C3A C68A C69A 147.9(7) . . . . ?
C42A C41A C69A C70A 145.1(6) . . . . ?
C40A C41A C69A C70A -0.5(7) . . . . ?
C42A C41A C69A C68A -1.0(10) . . . . ?
C40A C41A C69A C68A -146.7(6) . . . . ?
C3A C68A C69A C70A -143.7(7) . . . . ?
C73A C68A C69A C70A 5.4(9) . . . . ?
C3A C68A C69A C41A -2.0(10) . . . . ?
C73A C68A C69A C41A 147.1(7) . . . . ?
C41A C69A C70A C71A -147.7(6) . . . . ?
C68A C69A C70A C71A -1.6(9) . . . . ?
C41A C69A C70A C80A -0.5(7) . . . . ?
C68A C69A C70A C80A 145.7(6) . . . . ?
C69A C70A C71A C77A 147.5(6) . . . . ?
C80A C70A C71A C77A 4.3(8) . . . . ?
C69A C70A C71A C72A -3.2(8) . . . . ?
C80A C70A C71A C72A -146.4(6) . . . . ?
C77A C71A C72A C73A -145.7(6) . . . . ?
C70A C71A C72A C73A 4.4(9) . . . . ?
C77A C71A C72A C74A -2.2(9) . . . . ?
C70A C71A C72A C74A 147.9(6) . . . . ?
C3A C68A C73A C72A 145.1(6) . . . . ?
C69A C68A C73A C72A -4.3(9) . . . . ?
C3A C68A C73A C10A 2.1(9) . . . . ?
C69A C68A C73A C10A -147.2(6) . . . . ?
C71A C72A C73A C68A -0.6(9) . . . . ?
C74A C72A C73A C68A -148.0(6) . . . . ?
C71A C72A C73A C10A 146.3(6) . . . . ?
C74A C72A C73A C10A -1.2(7) . . . . ?
C9A C10A C73A C68A -2.7(10) . . . . ?
C11A C10A C73A C68A 146.5(6) . . . . ?
Ho1 C10A C73A C68A 55.6(7) . . . . ?
C9A C10A C73A C72A -149.4(7) . . . . ?
C11A C10A C73A C72A -0.2(7) . . . . ?
Ho1 C10A C73A C72A -91.0(5) . . . . ?
C12A C11A C74A C75A 0.7(10) . . . . ?
C10A C11A C74A C75A -146.8(6) . . . . ?
C12A C11A C74A C72A 145.3(6) . . . . ?
C10A C11A C74A C72A -2.3(7) . . . . ?
C71A C72A C74A C75A -1.7(9) . . . . ?
C73A C72A C74A C75A 146.9(6) . . . . ?
C71A C72A C74A C11A -146.5(6) . . . . ?
C73A C72A C74A C11A 2.1(7) . . . . ?
C11A C74A C75A C18A -4.3(9) . . . . ?
C72A C74A C75A C18A -144.6(6) . . . . ?
C11A C74A C75A C76A 145.4(6) . . . . ?
C72A C74A C75A C76A 5.1(9) . . . . ?
C17A C18A C75A C74A 5.0(9) . . . . ?
C19A C18A C75A C74A 149.1(7) . . . . ?
C17A C18A C75A C76A -145.5(6) . . . . ?
C19A C18A C75A C76A -1.5(9) . . . . ?
C74A C75A C76A C77A -4.8(9) . . . . ?
C18A C75A C76A C77A 145.3(6) . . . . ?
C74A C75A C76A C25A -147.7(7) . . . . ?
C18A C75A C76A C25A 2.4(9) . . . . ?
C24A C25A C76A C77A -149.2(7) . . . . ?
C26A C25A C76A C77A -1.1(7) . . . . ?
Lu1 C25A C76A C77A -90.7(5) . . . . ?
C24A C25A C76A C75A -2.6(11) . . . . ?
C26A C25A C76A C75A 145.5(6) . . . . ?
Lu1 C25A C76A C75A 55.9(7) . . . . ?
C72A C71A C77A C78A 145.4(6) . . . . ?
C70A C71A C77A C78A -4.3(8) . . . . ?
C72A C71A C77A C76A 2.5(9) . . . . ?
C70A C71A C77A C76A -147.2(6) . . . . ?
C75A C76A C77A C71A 1.0(9) . . . . ?
C25A C76A C77A C71A 148.2(6) . . . . ?
C75A C76A C77A C78A -146.9(6) . . . . ?
C25A C76A C77A C78A 0.3(7) . . . . ?
C27A C26A C78A C77A 145.4(6) . . . . ?
C25A C26A C78A C77A -1.3(7) . . . . ?
C27A C26A C78A C79A -0.2(9) . . . . ?
C25A C26A C78A C79A -146.8(6) . . . . ?
C71A C77A C78A C26A -146.3(6) . . . . ?
C76A C77A C78A C26A 0.6(7) . . . . ?
C71A C77A C78A C79A -0.3(9) . . . . ?
C76A C77A C78A C79A 146.6(6) . . . . ?
C32A C33A C79A C80A -147.3(6) . . . . ?
C34A C33A C79A C80A -2.5(8) . . . . ?
C32A C33A C79A C78A 3.6(8) . . . . ?
C34A C33A C79A C78A 148.4(6) . . . . ?
C26A C78A C79A C33A -3.0(9) . . . . ?
C77A C78A C79A C33A -145.1(6) . . . . ?
C26A C78A C79A C80A 147.0(6) . . . . ?
C77A C78A C79A C80A 5.0(8) . . . . ?
C33A C79A C80A C40A 2.5(8) . . . . ?
C78A C79A C80A C40A -148.4(6) . . . . ?
C33A C79A C80A C70A 146.0(6) . . . . ?
C78A C79A C80A C70A -4.9(8) . . . . ?
C39A C40A C80A C79A -2.0(9) . . . . ?
C41A C40A C80A C79A 145.5(6) . . . . ?
Ho2 C40A C80A C79A 57.4(6) . . . . ?
C39A C40A C80A C70A -149.1(5) . . . . ?
C41A C40A C80A C70A -1.6(7) . . . . ?
Ho2 C40A C80A C70A -89.7(5) . . . . ?
C71A C70A C80A C79A 0.3(8) . . . . ?
C69A C70A C80A C79A -147.1(6) . . . . ?
C71A C70A C80A C40A 148.7(6) . . . . ?
C69A C70A C80A C40A 1.3(7) . . . . ?
C19P C1P C2P N1P 1.0(9) . . . . ?
C19P C1P C2P C3P -178.3(6) . . . . ?
C20P N1P C2P C1P -179.8(5) . . . . ?
Ni1P N1P C2P C1P -1.7(8) . . . . ?
C20P N1P C2P C3P -0.3(6) . . . . ?
Ni1P N1P C2P C3P 177.8(4) . . . . ?
C1P C2P C3P C4P 179.5(6) . . . . ?
N1P C2P C3P C4P 0.0(7) . . . . ?
C1P C2P C3P C21P 3.6(10) . . . . ?
N1P C2P C3P C21P -175.8(6) . . . . ?
C2P C3P C4P C20P 0.3(7) . . . . ?
C21P C3P C4P C20P 176.0(6) . . . . ?
C2P C3P C4P C23P -177.2(6) . . . . ?
C21P C3P C4P C23P -1.5(11) . . . . ?
C20P C5P C6P N2P 4.6(9) . . . . ?
C20P C5P C6P C7P -175.3(5) . . . . ?
C9P N2P C6P C5P -179.9(5) . . . . ?
Ni1P N2P C6P C5P -3.3(8) . . . . ?
C9P N2P C6P C7P 0.0(6) . . . . ?
Ni1P N2P C6P C7P 176.7(3) . . . . ?
C5P C6P C7P C8P 179.9(5) . . . . ?
N2P C6P C7P C8P 0.0(6) . . . . ?
C5P C6P C7P C25P 1.0(8) . . . . ?
N2P C6P C7P C25P -178.9(5) . . . . ?
C6P C7P C8P C9P -0.1(6) . . . . ?
C25P C7P C8P C9P 178.8(5) . . . . ?
C6P C7P C8P C27P -177.3(5) . . . . ?
C25P C7P C8P C27P 1.5(10) . . . . ?
C6P N2P C9P C10P 178.6(5) . . . . ?
Ni1P N2P C9P C10P 2.0(8) . . . . ?
C6P N2P C9P C8P -0.1(6) . . . . ?
Ni1P N2P C9P C8P -176.7(4) . . . . ?
C7P C8P C9P N2P 0.1(6) . . . . ?
C27P C8P C9P N2P 177.5(5) . . . . ?
C7P C8P C9P C10P -178.7(5) . . . . ?
C27P C8P C9P C10P -1.3(9) . . . . ?
N2P C9P C10P C11P -2.5(9) . . . . ?
C8P C9P C10P C11P 176.1(5) . . . . ?
C9P C10P C11P N3P 2.3(9) . . . . ?
C9P C10P C11P C12P -176.0(5) . . . . ?
C14P N3P C11P C10P -179.2(5) . . . . ?
Ni1P N3P C11P C10P -1.6(8) . . . . ?
C14P N3P C11P C12P -0.7(6) . . . . ?
Ni1P N3P C11P C12P 176.9(3) . . . . ?
C10P C11P C12P C13P 179.8(5) . . . . ?
N3P C11P C12P C13P 1.3(6) . . . . ?
C10P C11P C12P C29P 2.3(9) . . . . ?
N3P C11P C12P C29P -176.2(5) . . . . ?
C11P C12P C13P C14P -1.3(6) . . . . ?
C29P C12P C13P C14P 176.1(6) . . . . ?
C11P C12P C13P C31P -176.2(5) . . . . ?
C29P C12P C13P C31P 1.2(10) . . . . ?
C11P N3P C14P C15P -179.6(5) . . . . ?
Ni1P N3P C14P C15P 2.8(8) . . . . ?
C11P N3P C14P C13P -0.1(6) . . . . ?
Ni1P N3P C14P C13P -177.7(4) . . . . ?
C12P C13P C14P N3P 0.9(6) . . . . ?
C31P C13P C14P N3P 176.0(5) . . . . ?
C12P C13P C14P C15P -179.6(5) . . . . ?
C31P C13P C14P C15P -4.5(8) . . . . ?
N3P C14P C15P C16P -2.9(8) . . . . ?
C13P C14P C15P C16P 177.6(5) . . . . ?
C19P N4P C16P C15P -177.1(5) . . . . ?
Ni1P N4P C16P C15P 3.2(8) . . . . ?
C19P N4P C16P C17P -0.3(6) . . . . ?
Ni1P N4P C16P C17P 179.9(3) . . . . ?
C14P C15P C16P N4P -0.2(9) . . . . ?
C14P C15P C16P C17P -176.5(5) . . . . ?
N4P C16P C17P C18P -0.7(6) . . . . ?
C15P C16P C17P C18P 176.2(5) . . . . ?
N4P C16P C17P C33P 179.6(5) . . . . ?
C15P C16P C17P C33P -3.5(8) . . . . ?
C16P C17P C18P C19P 1.3(6) . . . . ?
C33P C17P C18P C19P -179.0(5) . . . . ?
C16P C17P C18P C35P -176.8(5) . . . . ?
C33P C17P C18P C35P 2.9(10) . . . . ?
C16P N4P C19P C1P 179.6(5) . . . . ?
Ni1P N4P C19P C1P -0.6(8) . . . . ?
C16P N4P C19P C18P 1.1(6) . . . . ?
Ni1P N4P C19P C18P -179.1(4) . . . . ?
C2P C1P C19P N4P 0.2(9) . . . . ?
C2P C1P C19P C18P 178.5(5) . . . . ?
C17P C18P C19P N4P -1.6(6) . . . . ?
C35P C18P C19P N4P 176.6(5) . . . . ?
C17P C18P C19P C1P 179.9(5) . . . . ?
C35P C18P C19P C1P -2.0(9) . . . . ?
C2P N1P C20P C5P 178.6(5) . . . . ?
Ni1P N1P C20P C5P 0.5(8) . . . . ?
C2P N1P C20P C4P 0.5(6) . . . . ?
Ni1P N1P C20P C4P -177.6(4) . . . . ?
C6P C5P C20P N1P -3.1(9) . . . . ?
C6P C5P C20P C4P 174.7(5) . . . . ?
C3P C4P C20P N1P -0.5(7) . . . . ?
C23P C4P C20P N1P 177.0(5) . . . . ?
C3P C4P C20P C5P -178.6(5) . . . . ?
C23P C4P C20P C5P -1.1(9) . . . . ?
C4P C3P C21P C22P -93.9(8) . . . . ?
C2P C3P C21P C22P 81.0(9) . . . . ?
C3P C4P C23P C24P 100.6(8) . . . . ?
C20P C4P C23P C24P -76.4(8) . . . . ?
C8P C7P C25P C26P -100.2(7) . . . . ?
C6P C7P C25P C26P 78.5(7) . . . . ?
C7P C8P C27P C28P 105.7(7) . . . . ?
C9P C8P C27P C28P -71.1(7) . . . . ?
C13P C12P C29P C30P -97.9(7) . . . . ?
C11P C12P C29P C30P 79.0(7) . . . . ?
C12P C13P C31P C32P 93.7(7) . . . . ?
C14P C13P C31P C32P -80.3(7) . . . . ?
C18P C17P C33P C34P -90.6(7) . . . . ?
C16P C17P C33P C34P 89.0(7) . . . . ?
C17P C18P C35P C36P 92.9(7) . . . . ?
C19P C18P C35P C36P -84.8(7) . . . . ?
C6S C1S C2S C3S 0.4(11) . . . . ?
C1S C2S C3S C4S 1.0(11) . . . . ?
C2S C3S C4S C5S -1.4(12) . . . . ?
C3S C4S C5S C6S 0.4(12) . . . . ?
C2S C1S C6S C5S -1.4(10) . . . . ?
C4S C5S C6S C1S 1.0(11) . . . . ?
C12S C7S C8S C9S 1(2) . . . . ?
C7S C8S C9S C10S 3(3) . . . . ?
C8S C9S C10S C11S -1(4) . . . . ?
C9S C10S C11S C12S -6(3) . . . . ?
C8S C7S C12S C11S -9(2) . . . . ?
C10S C11S C12S C7S 11(3) . . . . ?

_refine_diff_density_max         2.728
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_lu3n@c80-280k
_database_code_depnum_ccdc_archive 'CCDC 1947143'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_lu3n@c80-280k       
;
PROBLEM: Isolated Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT308_lu3n@c80-280k       
;
PROBLEM: Single Bonded Metal Atom 
RESPONSE: This is disordered endohedral metal atom
;
_vrf_PLAT029_lu3n@c80-280k       
;
PROBLEM: diffrn_measured_fraction_theta_full value low
RESPONSE: This is caused by the limited phi scan with synchrotron radiation 
X-ray diffraction facility
;
_vrf_PLAT973_lu3n@c80-280k       
;
PROBLEM: Calculated positive residual density
RESPONSE: This is caused by the diorder of the encapsulated Lu ions at high
temperature
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ;Lu3N@Ih(7)-C80/NiOEP/2C6H6;
_chemical_melting_point          ?
_chemical_formula_moiety         ;Lu3N@C80/NiOEP/2C6H6;;Lu3N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Lu3 N5 Ni'
_chemical_formula_weight         2247.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -1.4790 8.9990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.820(3)
_cell_length_b                   15.500(3)
_cell_length_c                   17.960(4)
_cell_angle_alpha                81.11(3)
_cell_angle_beta                 73.86(3)
_cell_angle_gamma                86.07(3)
_cell_volume                     3914.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    44031
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      28.575

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.89429
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BESSY BL MX-14.3'
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44031
_diffrn_reflns_av_unetI/netI     0.1571
_diffrn_reflns_av_R_equivalents  0.2152
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         32.211
_diffrn_reflns_theta_full        32.211
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.870
_reflns_number_total             12095
_reflns_number_gt                6204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0075(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12095
_refine_ls_number_parameters     1320
_refine_ls_number_restraints     1309
_refine_ls_R_factor_all          0.2262
_refine_ls_R_factor_gt           0.1605
_refine_ls_wR_factor_ref         0.4542
_refine_ls_wR_factor_gt          0.3967
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_restrained_S_all      1.520
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Lu1A Lu 0.4381(9) 0.8682(6) 0.8245(7) 0.140(3) Uani 0.2407(18) 1 d . U P A 11
Lu2A Lu 0.5421(6) 0.7668(6) 0.6604(3) 0.131(2) Uani 0.2407(18) 1 d . U P A 11
Lu3A Lu 0.6692(5) 0.7608(6) 0.7980(5) 0.1308(19) Uani 0.2407(18) 1 d . U P A 11
N1 N 0.5536(7) 0.7904(6) 0.7640(5) 0.041(2) Uani 1 1 d . . . A 11
Lu1B Lu 0.4450(6) 0.8789(5) 0.7603(6) 0.183(2) Uani 0.2819(18) 1 d . U P B 2
Lu2B Lu 0.6045(5) 0.7922(5) 0.6472(2) 0.1297(18) Uani 0.2819(18) 1 d . U P B 2
Lu3B Lu 0.6263(6) 0.7069(5) 0.8245(4) 0.135(2) Uani 0.2819(18) 1 d . U P B 2
Lu2C Lu 0.5838(6) 0.7166(6) 0.6823(5) 0.137(3) Uani 0.202(3) 1 d . U P C 3
Lu3C Lu 0.5755(11) 0.7387(9) 0.8609(8) 0.138(3) Uani 0.130(3) 1 d . U P C 3
Lu1C Lu 0.5090(10) 0.9039(9) 0.7924(9) 0.171(3) Uani 0.153(3) 1 d . U P C 3
Lu3D Lu 0.5787(11) 0.6744(8) 0.8083(9) 0.138(3) Uani 0.125(3) 1 d . U P D 4
Lu2D Lu 0.6396(7) 0.8396(7) 0.6630(5) 0.164(3) Uani 0.194(3) 1 d . U P D 4
Lu1D Lu 0.4412(7) 0.8358(6) 0.8274(6) 0.187(3) Uani 0.324(3) 1 d . U P D 4
Lu3E Lu 0.6256(10) 0.8093(10) 0.8364(8) 0.122(3) Uani 0.104(3) 1 d . U P E 5
Lu2F Lu 0.5629(10) 0.6694(9) 0.7504(11) 0.104(5) Uiso 0.081(3) 1 d . . P F 6
Lu3F Lu 0.6735(13) 0.8366(13) 0.7633(13) 0.192(7) Uiso 0.118(3) 1 d . . P F 6
C1A C 0.7784(17) 0.6533(15) 0.6546(13) 0.151(6) Uani 1 1 d D U . G 1
C2A C 0.7971(19) 0.7386(15) 0.6056(16) 0.162(6) Uani 1 1 d D U . G 1
C3A C 0.8309(15) 0.7990(17) 0.6480(16) 0.154(6) Uani 1 1 d D U . G 1
C4A C 0.8322(16) 0.7498(17) 0.7251(15) 0.154(6) Uani 1 1 d D U . G 1
C5A C 0.8100(17) 0.6588(16) 0.7268(15) 0.176(7) Uani 1 1 d D U . G 1
C6A C 0.757(2) 0.6149(15) 0.8002(16) 0.169(7) Uani 1 1 d D U . G 1
C7A C 0.7439(18) 0.6501(16) 0.8683(15) 0.157(6) Uani 1 1 d D U . G 1
C8A C 0.7712(15) 0.7393(17) 0.8653(15) 0.150(6) Uani 1 1 d D U . G 1
C9A C 0.8146(18) 0.7884(17) 0.791(2) 0.155(6) Uani 1 1 d D U . G 1
C10A C 0.8004(17) 0.8690(18) 0.7760(19) 0.160(6) Uani 1 1 d D U . G 1
C11A C 0.7392(18) 0.9135(19) 0.8407(16) 0.148(5) Uani 1 1 d D U . G 1
C12A C 0.6818(18) 0.8703(19) 0.9121(15) 0.146(5) Uani 1 1 d D U . G 1
C13A C 0.6998(15) 0.7796(17) 0.9251(14) 0.148(5) Uani 1 1 d D U . G 1
C14A C 0.6308(19) 0.7185(16) 0.9680(15) 0.159(6) Uani 1 1 d D U . G 1
C15A C 0.5325(17) 0.7576(17) 0.9964(17) 0.157(6) Uani 1 1 d D U . G 1
C16A C 0.5183(14) 0.8417(15) 0.9850(12) 0.144(5) Uani 1 1 d D U . G 1
C17A C 0.5930(17) 0.9034(14) 0.9420(13) 0.138(5) Uani 1 1 d D U . G 1
C18A C 0.5501(19) 0.9781(14) 0.9025(15) 0.143(5) Uani 1 1 d D U . G 1
C19A C 0.4512(17) 0.9601(14) 0.9204(15) 0.155(6) Uani 1 1 d D U . G 1
C20A C 0.4317(16) 0.8760(14) 0.9735(13) 0.151(6) Uani 1 1 d D U . G 1
C21A C 0.3691(17) 0.8214(17) 0.9710(17) 0.161(6) Uani 1 1 d D U . G 1
C22A C 0.3057(19) 0.849(2) 0.924(2) 0.170(7) Uani 1 1 d D U . G 1
C23A C 0.3175(16) 0.9359(17) 0.8784(15) 0.151(6) Uani 1 1 d D U . G 1
C24A C 0.392(2) 0.9827(15) 0.8773(14) 0.167(7) Uani 1 1 d D U . G 1
C25A C 0.451(2) 1.0360(14) 0.807(2) 0.158(6) Uani 1 1 d D U . G 1
C26A C 0.422(2) 1.0334(13) 0.7329(15) 0.157(6) Uani 1 1 d D U . G 1
C27A C 0.3536(18) 0.9761(16) 0.7302(15) 0.171(7) Uani 1 1 d D U . G 1
C28A C 0.2916(18) 0.9327(19) 0.8020(17) 0.172(6) Uani 1 1 d D U . G 1
C29A C 0.2644(17) 0.843(2) 0.8083(18) 0.157(6) Uani 1 1 d D U . G 1
C30A C 0.2907(18) 0.7950(18) 0.740(2) 0.152(6) Uani 1 1 d D U . G 1
C31A C 0.3379(16) 0.8470(19) 0.6622(16) 0.143(5) Uani 1 1 d D U . G 1
C32A C 0.3692(17) 0.9353(16) 0.6591(15) 0.154(6) Uani 1 1 d D U . G 1
C33A C 0.453(2) 0.9508(18) 0.6000(15) 0.159(6) Uani 1 1 d D U . G 1
C34A C 0.477(2) 0.8644(17) 0.5579(18) 0.155(6) Uani 1 1 d D U . G 1
C35A C 0.4049(17) 0.802(2) 0.6018(16) 0.148(5) Uani 1 1 d D U . G 1
C36A C 0.4223(18) 0.717(2) 0.6143(15) 0.146(5) Uani 1 1 d D U . G 1
C37A C 0.5145(18) 0.6804(14) 0.5809(14) 0.143(5) Uani 1 1 d D U . G 1
C38A C 0.5913(16) 0.7436(17) 0.5379(13) 0.145(5) Uani 1 1 d D U . G 1
C39A C 0.572(2) 0.826(2) 0.5266(18) 0.160(6) Uani 1 1 d D U . G 1
C40A C 0.636(3) 0.890(2) 0.532(2) 0.161(6) Uani 1 1 d . U . G 1
C41A C 0.731(2) 0.867(2) 0.5392(17) 0.162(6) Uani 1 1 d D U . G 1
C42A C 0.746(2) 0.770(2) 0.5562(18) 0.167(6) Uani 1 1 d D U . G 1
C43A C 0.6825(18) 0.7034(17) 0.5523(15) 0.146(6) Uani 1 1 d D U . G 1
C44A C 0.6582(17) 0.6200(15) 0.6056(14) 0.151(6) Uani 1 1 d D U . G 1
C45A C 0.7037(16) 0.5967(17) 0.6594(15) 0.165(6) Uani 1 1 d D U . G 1
C46A C 0.6568(15) 0.5480(12) 0.7317(14) 0.161(6) Uani 1 1 d D U . G 1
C47A C 0.5595(18) 0.5329(14) 0.7508(14) 0.155(6) Uani 1 1 d D U . G 1
C48A C 0.5093(17) 0.5672(16) 0.698(2) 0.152(6) Uani 1 1 d D U . G 1
C49A C 0.5528(17) 0.6061(14) 0.6237(15) 0.146(5) Uani 1 1 d D U . G 1
C50A C 0.3687(18) 0.6691(18) 0.6878(15) 0.146(5) Uani 1 1 d D U . G 1
C51A C 0.4081(18) 0.5960(15) 0.7285(18) 0.153(6) Uani 1 1 d D U . G 1
C52A C 0.3722(18) 0.5920(13) 0.8072(16) 0.159(6) Uani 1 1 d D U . G 1
C53A C 0.3066(15) 0.6647(18) 0.8212(16) 0.165(6) Uani 1 1 d D U . G 1
C54A C 0.3054(17) 0.7136(17) 0.7462(19) 0.155(6) Uani 1 1 d D U . G 1
C55A C 0.2743(19) 0.783(3) 0.878(2) 0.165(6) Uani 1 1 d . U . G 1
C56A C 0.2964(17) 0.7035(18) 0.885(2) 0.166(7) Uani 1 1 d D U . G 1
C57A C 0.3432(17) 0.6723(17) 0.9415(15) 0.175(7) Uani 1 1 d D U . G 1
C58A C 0.3782(17) 0.7342(17) 0.9831(17) 0.161(7) Uani 1 1 d D U . G 1
C59A C 0.469(2) 0.7000(15) 0.9930(17) 0.164(6) Uani 1 1 d D U . G 1
C60A C 0.488(2) 0.6108(15) 0.9622(14) 0.167(7) Uani 1 1 d D U . G 1
C61A C 0.4116(16) 0.6010(14) 0.9267(14) 0.177(7) Uani 1 1 d D U . G 1
C62A C 0.4313(18) 0.5672(13) 0.8589(17) 0.171(6) Uani 1 1 d D U . G 1
C63A C 0.5206(19) 0.5287(14) 0.8321(15) 0.164(6) Uani 1 1 d D U . G 1
C64A C 0.5954(17) 0.5459(17) 0.8626(16) 0.169(7) Uani 1 1 d D U . G 1
C65A C 0.573(2) 0.5845(19) 0.930(2) 0.175(7) Uani 1 1 d D U . G 1
C66A C 0.650(2) 0.6360(17) 0.9296(17) 0.162(6) Uani 1 1 d D U . G 1
C67A C 0.6820(17) 0.5527(14) 0.8037(15) 0.159(6) Uani 1 1 d D U . G 1
C68A C 0.6971(19) 0.9868(16) 0.8056(18) 0.150(6) Uani 1 1 d D U . G 1
C69A C 0.7302(17) 0.9946(13) 0.7216(15) 0.152(6) Uani 1 1 d D U . G 1
C70A C 0.7954(15) 0.9241(18) 0.7045(16) 0.160(6) Uani 1 1 d D U . G 1
C71A C 0.8060(16) 0.8852(16) 0.6410(18) 0.162(6) Uani 1 1 d D U . G 1
C72A C 0.7546(19) 0.9209(15) 0.5851(15) 0.157(6) Uani 1 1 d D U . G 1
C73A C 0.6892(16) 0.9843(16) 0.6011(15) 0.156(6) Uani 1 1 d D U . G 1
C74A C 0.6722(17) 1.0231(13) 0.6690(17) 0.159(6) Uani 1 1 d D U . G 1
C75A C 0.587(2) 1.0545(14) 0.6990(17) 0.157(6) Uani 1 1 d D U . G 1
C76A C 0.5103(17) 1.0419(14) 0.6718(18) 0.161(6) Uani 1 1 d D U . G 1
C77A C 0.5227(18) 1.0044(19) 0.6075(16) 0.167(7) Uani 1 1 d D U . G 1
C78A C 0.616(2) 0.9761(17) 0.5684(15) 0.164(6) Uani 1 1 d D U . G 1
C79A C 0.544(3) 1.0511(15) 0.781(2) 0.153(6) Uani 1 1 d . U . G 1
C80A C 0.613(2) 1.0163(16) 0.825(2) 0.143(5) Uani 1 1 d . U . G 1
Ni1P Ni 0.92466(9) 0.54208(8) 0.58066(8) 0.0309(5) Uani 1 1 d . . . H 1
N1P N 0.8431(6) 0.4405(6) 0.6144(6) 0.037(2) Uani 1 1 d . . . H 1
N2P N 0.8854(6) 0.5676(6) 0.4837(6) 0.035(2) Uani 1 1 d . . . H 1
N3P N 1.0016(6) 0.6469(5) 0.5479(5) 0.0315(19) Uani 1 1 d . . . H 1
N4P N 0.9609(6) 0.5189(6) 0.6781(6) 0.036(2) Uani 1 1 d . . . H 1
C1P C 0.8302(8) 0.3833(7) 0.6824(7) 0.043(3) Uani 1 1 d . . . H 1
C2P C 0.7633(9) 0.3176(7) 0.6840(9) 0.051(3) Uani 1 1 d . . . H 1
C3P C 0.7417(8) 0.3312(7) 0.6182(9) 0.047(3) Uani 1 1 d . . . H 1
C4P C 0.7893(8) 0.4091(7) 0.5726(7) 0.036(2) Uani 1 1 d . . . H 1
C5P C 0.7800(7) 0.4485(7) 0.5022(7) 0.039(3) Uani 1 1 d . . . H 1
H5P H 0.740931 0.421801 0.480566 0.047 Uiso 1 1 calc R U . H 1
C6P C 0.8211(8) 0.5217(7) 0.4603(7) 0.037(3) Uani 1 1 d . . . H 1
C7P C 0.8071(7) 0.5639(7) 0.3876(7) 0.037(3) Uani 1 1 d . . . H 1
C8P C 0.8583(8) 0.6369(8) 0.3664(7) 0.041(3) Uani 1 1 d . . . H 1
C9P C 0.9069(8) 0.6386(7) 0.4265(7) 0.038(3) Uani 1 1 d . . . H 1
C10P C 0.9672(7) 0.7032(7) 0.4244(7) 0.037(3) Uani 1 1 d . . . H 1
H10P H 0.978734 0.747035 0.381478 0.045 Uiso 1 1 calc R U . H 1
C11P C 1.0110(8) 0.7070(6) 0.4812(7) 0.039(3) Uani 1 1 d . . . H 1
C12P C 1.0715(8) 0.7760(7) 0.4815(7) 0.041(3) Uani 1 1 d . . . H 1
C13P C 1.0968(8) 0.7599(7) 0.5472(7) 0.041(3) Uani 1 1 d . . . H 1
C14P C 1.0549(7) 0.6800(7) 0.5899(7) 0.037(3) Uani 1 1 d . . . H 1
C15P C 1.0632(7) 0.6406(7) 0.6621(7) 0.034(2) Uani 1 1 d . . . H 1
H15P H 1.102027 0.666870 0.684180 0.041 Uiso 1 1 calc R U . H 1
C16P C 1.0207(8) 0.5681(7) 0.7033(7) 0.040(3) Uani 1 1 d . . . H 1
C17P C 1.0256(8) 0.5322(8) 0.7811(7) 0.044(3) Uani 1 1 d . . . H 1
C18P C 0.9715(9) 0.4587(8) 0.8028(8) 0.050(3) Uani 1 1 d . . . H 1
C19P C 0.9316(8) 0.4534(7) 0.7395(8) 0.042(3) Uani 1 1 d . . . H 1
C20P C 0.8689(9) 0.3888(8) 0.7414(9) 0.053(3) Uani 1 1 d . . . H 1
H20P H 0.852923 0.347242 0.785814 0.064 Uiso 1 1 calc R U . H 1
C21P C 0.7311(12) 0.2456(9) 0.7519(10) 0.070(4) Uani 1 1 d . . . H 1
H21A H 0.718005 0.194575 0.731918 0.085 Uiso 1 1 calc R U . H 1
H21B H 0.781762 0.229887 0.776327 0.085 Uiso 1 1 calc R U . H 1
C22P C 0.649(2) 0.2690(14) 0.8104(13) 0.141(11) Uani 1 1 d . . . H 1
H22A H 0.632217 0.220656 0.851575 0.212 Uiso 1 1 calc R U . H 1
H22B H 0.661553 0.318594 0.831535 0.212 Uiso 1 1 calc R U . H 1
H22C H 0.597740 0.283252 0.787087 0.212 Uiso 1 1 calc R U . H 1
C23P C 0.6736(9) 0.2831(8) 0.5893(9) 0.055(3) Uani 1 1 d . . . H 1
H23A H 0.695671 0.286127 0.532841 0.066 Uiso 1 1 calc R U . H 1
H23B H 0.672746 0.222023 0.611906 0.066 Uiso 1 1 calc R U . H 1
C24P C 0.5736(11) 0.3225(13) 0.6115(14) 0.091(6) Uani 1 1 d . . . H 1
H24A H 0.533115 0.290861 0.592581 0.137 Uiso 1 1 calc R U . H 1
H24B H 0.551112 0.318591 0.667448 0.137 Uiso 1 1 calc R U . H 1
H24C H 0.574021 0.382649 0.588439 0.137 Uiso 1 1 calc R U . H 1
C25P C 0.7394(9) 0.5370(8) 0.3471(8) 0.050(3) Uani 1 1 d . . . H 1
H25A H 0.742899 0.474069 0.348929 0.060 Uiso 1 1 calc R U . H 1
H25B H 0.756919 0.563163 0.292621 0.060 Uiso 1 1 calc R U . H 1
C26P C 0.6383(10) 0.5657(11) 0.3862(13) 0.087(6) Uani 1 1 d . . . H 1
H26A H 0.596600 0.547800 0.359296 0.130 Uiso 1 1 calc R U . H 1
H26B H 0.620469 0.539141 0.439912 0.130 Uiso 1 1 calc R U . H 1
H26C H 0.634471 0.628123 0.383675 0.130 Uiso 1 1 calc R U . H 1
C27P C 0.8654(11) 0.7072(8) 0.2970(9) 0.060(4) Uani 1 1 d . . . H 1
H27A H 0.847996 0.683825 0.255998 0.072 Uiso 1 1 calc R U . H 1
H27B H 0.929958 0.725732 0.276504 0.072 Uiso 1 1 calc R U . H 1
C28P C 0.7998(14) 0.7879(9) 0.3203(11) 0.081(5) Uani 1 1 d . . . H 1
H28A H 0.805659 0.831581 0.275164 0.122 Uiso 1 1 calc R U . H 1
H28B H 0.735792 0.769853 0.339732 0.122 Uiso 1 1 calc R U . H 1
H28C H 0.817651 0.811708 0.360212 0.122 Uiso 1 1 calc R U . H 1
C29P C 1.0941(9) 0.8509(7) 0.4163(9) 0.051(3) Uani 1 1 d . . . H 1
H29A H 1.109636 0.828462 0.366612 0.061 Uiso 1 1 calc R U . H 1
H29B H 1.149043 0.879527 0.419104 0.061 Uiso 1 1 calc R U . H 1
C30P C 1.0143(12) 0.9173(9) 0.4190(10) 0.071(4) Uani 1 1 d . . . H 1
H30A H 1.032503 0.963653 0.376123 0.106 Uiso 1 1 calc R U . H 1
H30B H 0.960070 0.889729 0.415029 0.106 Uiso 1 1 calc R U . H 1
H30C H 0.999485 0.940806 0.467534 0.106 Uiso 1 1 calc R U . H 1
C31P C 1.1582(10) 0.8124(8) 0.5787(9) 0.056(4) Uani 1 1 d . . . H 1
H31A H 1.198618 0.772666 0.603030 0.067 Uiso 1 1 calc R U . H 1
H31B H 1.198019 0.849978 0.535512 0.067 Uiso 1 1 calc R U . H 1
C32P C 1.1000(14) 0.8672(11) 0.6374(13) 0.096(7) Uani 1 1 d . . . H 1
H32A H 1.140593 0.899230 0.655899 0.144 Uiso 1 1 calc R U . H 1
H32B H 1.060792 0.907375 0.613172 0.144 Uiso 1 1 calc R U . H 1
H32C H 1.061390 0.830131 0.680631 0.144 Uiso 1 1 calc R U . H 1
C33P C 1.0812(10) 0.5676(9) 0.8264(9) 0.062(4) Uani 1 1 d . . . H 1
H33A H 1.142606 0.583264 0.791972 0.075 Uiso 1 1 calc R U . H 1
H33B H 1.090223 0.522498 0.867730 0.075 Uiso 1 1 calc R U . H 1
C34P C 1.0338(12) 0.6473(13) 0.8623(11) 0.086(5) Uani 1 1 d . . . H 1
H34A H 1.072202 0.667738 0.890812 0.129 Uiso 1 1 calc R U . H 1
H34B H 1.025879 0.692697 0.821557 0.129 Uiso 1 1 calc R U . H 1
H34C H 0.973500 0.631935 0.897310 0.129 Uiso 1 1 calc R U . H 1
C35P C 0.9468(11) 0.4033(11) 0.8832(10) 0.074(5) Uani 1 1 d . . . H 1
H35A H 0.942726 0.343103 0.876021 0.088 Uiso 1 1 calc R U . H 1
H35B H 0.998013 0.405948 0.906502 0.088 Uiso 1 1 calc R U . H 1
C36P C 0.8616(14) 0.4271(17) 0.9372(14) 0.126(9) Uani 1 1 d . . . H 1
H36A H 0.852776 0.388397 0.985677 0.190 Uiso 1 1 calc R U . H 1
H36B H 0.865156 0.486041 0.946429 0.190 Uiso 1 1 calc R U . H 1
H36C H 0.809710 0.423015 0.915860 0.190 Uiso 1 1 calc R U . H 1
C1S C 0.7332(11) 0.6201(7) 1.1142(9) 0.102(7) Uani 1 1 d G . . I 1
H1S H 0.729972 0.560776 1.112198 0.123 Uiso 1 1 calc R U . I 1
C2S C 0.6589(10) 0.6630(11) 1.1615(9) 0.118(8) Uani 1 1 d G . . I 1
H2S H 0.605996 0.632421 1.191259 0.142 Uiso 1 1 calc R U . I 1
C3S C 0.6638(12) 0.7516(11) 1.1645(10) 0.122(8) Uani 1 1 d G . . I 1
H3S H 0.614106 0.780296 1.196193 0.146 Uiso 1 1 calc R U . I 1
C4S C 0.7429(14) 0.7973(7) 1.1201(11) 0.130(10) Uani 1 1 d G . . I 1
H4S H 0.746191 0.856528 1.122066 0.156 Uiso 1 1 calc R U . I 1
C5S C 0.8172(11) 0.7543(9) 1.0727(10) 0.132(11) Uani 1 1 d G . . I 1
H5S H 0.870168 0.784885 1.043004 0.159 Uiso 1 1 calc R U . I 1
C6S C 0.8124(9) 0.6657(9) 1.0698(8) 0.089(6) Uani 1 1 d G . . I 1
H6S H 0.862060 0.637009 1.038070 0.107 Uiso 1 1 calc R U . I 1
C7S C 1.011(2) 0.9509(18) 0.844(2) 0.259(13) Uani 1 1 d G U . J 1
H7S H 1.048540 0.903360 0.827948 0.311 Uiso 1 1 calc R U . J 1
C8S C 1.0253(19) 1.033(2) 0.7995(15) 0.268(14) Uani 1 1 d G U . J 1
H8S H 1.072853 1.039954 0.752879 0.321 Uiso 1 1 calc R U . J 1
C9S C 0.969(2) 1.1039(17) 0.824(2) 0.278(14) Uani 1 1 d G U . J 1
H9S H 0.978445 1.158624 0.794150 0.334 Uiso 1 1 calc R U . J 1
C10S C 0.898(2) 1.0931(19) 0.894(2) 0.269(13) Uani 1 1 d G U . J 1
H10S H 0.859723 1.140701 0.910489 0.322 Uiso 1 1 calc R U . J 1
C11S C 0.883(2) 1.011(2) 0.9389(15) 0.255(13) Uani 1 1 d G U . J 1
H11S H 0.835408 1.004107 0.985558 0.306 Uiso 1 1 calc R U . J 1
C12S C 0.940(2) 0.9402(17) 0.9142(19) 0.252(13) Uani 1 1 d G U . J 1
H12S H 0.929816 0.885436 0.944289 0.302 Uiso 1 1 calc R U . J 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
Lu1A N1 2.157(14) . ?
Lu1A Lu2A 3.481(11) . ?
Lu1A Lu3A 3.645(13) . ?
Lu2A N1 2.007(10) . ?
Lu2A Lu3A 3.487(8) . ?
Lu3A N1 1.976(11) . ?
Lu1B Lu2B 3.042(9) . ?
Lu1B Lu3B 3.929(8) . ?
Lu2B Lu3B 3.348(8) . ?
Lu2C Lu3C 3.247(16) . ?
Lu2C Lu1C 3.699(11) . ?
Lu3C Lu1C 2.898(18) . ?
Lu3D Lu1D 3.116(15) . ?
Lu3D Lu2D 3.336(14) . ?
Lu2D Lu1D 3.538(11) . ?
Lu2F Lu3F 3.23(2) . ?
C1A C45A 1.43(3) . ?
C1A C2A 1.47(3) . ?
C1A C5A 1.51(3) . ?
C2A C42A 1.34(4) . ?
C2A C3A 1.49(3) . ?
C3A C71A 1.36(3) . ?
C3A C4A 1.48(3) . ?
C4A C9A 1.36(4) . ?
C4A C5A 1.46(3) . ?
C5A C6A 1.43(3) . ?
C6A C7A 1.38(3) . ?
C6A C67A 1.50(3) . ?
C7A C8A 1.46(3) . ?
C7A C66A 1.52(3) . ?
C8A C9A 1.44(4) . ?
C8A C13A 1.47(3) . ?
C9A C10A 1.25(3) . ?
C10A C70A 1.45(3) . ?
C10A C11A 1.49(3) . ?
C11A C68A 1.41(3) . ?
C11A C12A 1.42(3) . ?
C12A C17A 1.37(3) . ?
C12A C13A 1.41(3) . ?
C13A C14A 1.42(3) . ?
C14A C66A 1.52(3) . ?
C14A C15A 1.52(3) . ?
C15A C16A 1.30(3) . ?
C15A C59A 1.36(3) . ?
C16A C20A 1.41(3) . ?
C16A C17A 1.48(2) . ?
C17A C18A 1.47(3) . ?
C18A C19A 1.45(3) . ?
C18A C80A 1.50(4) . ?
C19A C24A 1.32(3) . ?
C19A C20A 1.49(3) . ?
C20A C21A 1.31(3) . ?
C21A C58A 1.34(3) . ?
C21A C22A 1.43(4) . ?
C22A C23A 1.46(4) . ?
C22A C55A 1.58(5) . ?
C23A C24A 1.36(3) . ?
C23A C28A 1.53(4) . ?
C24A C25A 1.48(4) . ?
C25A C79A 1.35(4) . ?
C25A C26A 1.52(4) . ?
C26A C27A 1.41(3) . ?
C26A C76A 1.46(3) . ?
C27A C28A 1.46(3) . ?
C27A C32A 1.47(3) . ?
C28A C29A 1.45(3) . ?
C29A C30A 1.48(4) . ?
C29A C55A 1.48(5) . ?
C30A C54A 1.26(3) . ?
C30A C31A 1.51(4) . ?
C31A C32A 1.46(3) . ?
C31A C35A 1.48(4) . ?
C32A C33A 1.40(4) . ?
C33A C77A 1.42(3) . ?
C33A C34A 1.61(4) . ?
C34A C35A 1.46(4) . ?
C34A C39A 1.49(4) . ?
C35A C36A 1.32(3) . ?
C36A C37A 1.45(3) . ?
C36A C50A 1.46(3) . ?
C37A C49A 1.46(3) . ?
C37A C38A 1.51(3) . ?
C38A C39A 1.29(3) . ?
C38A C43A 1.52(3) . ?
C39A C40A 1.45(4) . ?
C40A C41A 1.46(4) . ?
C40A C78A 1.55(4) . ?
C41A C72A 1.39(4) . ?
C41A C42A 1.49(4) . ?
C42A C43A 1.47(3) . ?
C43A C44A 1.49(3) . ?
C44A C45A 1.32(3) . ?
C44A C49A 1.53(3) . ?
C45A C46A 1.42(3) . ?
C46A C47A 1.41(3) . ?
C46A C67A 1.46(3) . ?
C47A C48A 1.38(4) . ?
C47A C63A 1.41(3) . ?
C48A C49A 1.38(4) . ?
C48A C51A 1.51(3) . ?
C50A C54A 1.43(3) . ?
C50A C51A 1.43(3) . ?
C51A C52A 1.36(3) . ?
C52A C62A 1.44(3) . ?
C52A C53A 1.44(3) . ?
C53A C56A 1.35(4) . ?
C53A C54A 1.44(3) . ?
C55A C56A 1.25(4) . ?
C56A C57A 1.39(4) . ?
C57A C61A 1.45(3) . ?
C57A C58A 1.50(3) . ?
C58A C59A 1.46(3) . ?
C59A C60A 1.55(3) . ?
C60A C65A 1.30(4) . ?
C60A C61A 1.47(3) . ?
C61A C62A 1.35(3) . ?
C62A C63A 1.40(3) . ?
C63A C64A 1.42(3) . ?
C64A C65A 1.38(4) . ?
C64A C67A 1.42(3) . ?
C65A C66A 1.44(4) . ?
C68A C80A 1.27(4) . ?
C68A C69A 1.44(3) . ?
C69A C70A 1.42(3) . ?
C69A C74A 1.45(3) . ?
C70A C71A 1.34(3) . ?
C71A C72A 1.45(3) . ?
C72A C73A 1.34(3) . ?
C73A C78A 1.39(4) . ?
C73A C74A 1.40(3) . ?
C74A C75A 1.32(3) . ?
C75A C76A 1.39(4) . ?
C75A C79A 1.44(4) . ?
C76A C77A 1.33(4) . ?
C77A C78A 1.44(4) . ?
C79A C80A 1.48(4) . ?
Ni1P N4P 1.944(9) . ?
Ni1P N2P 1.961(9) . ?
Ni1P N1P 1.965(8) . ?
Ni1P N3P 1.967(8) . ?
N1P C1P 1.369(15) . ?
N1P C4P 1.392(13) . ?
N2P C9P 1.372(14) . ?
N2P C6P 1.415(12) . ?
N3P C11P 1.380(14) . ?
N3P C14P 1.401(13) . ?
N4P C19P 1.373(15) . ?
N4P C16P 1.412(12) . ?
C1P C20P 1.352(18) . ?
C1P C2P 1.460(13) . ?
C2P C3P 1.29(2) . ?
C2P C21P 1.513(19) . ?
C3P C4P 1.455(16) . ?
C3P C23P 1.535(15) . ?
C4P C5P 1.354(17) . ?
C5P C6P 1.342(16) . ?
C5P H5P 0.9300 . ?
C6P C7P 1.430(17) . ?
C7P C8P 1.350(15) . ?
C7P C25P 1.505(14) . ?
C8P C9P 1.459(15) . ?
C8P C27P 1.510(18) . ?
C9P C10P 1.377(14) . ?
C10P C11P 1.363(16) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.443(13) . ?
C12P C13P 1.318(17) . ?
C12P C29P 1.499(16) . ?
C13P C14P 1.433(15) . ?
C13P C31P 1.530(15) . ?
C14P C15P 1.380(17) . ?
C15P C16P 1.336(15) . ?
C15P H15P 0.9300 . ?
C16P C17P 1.442(17) . ?
C17P C18P 1.381(16) . ?
C17P C33P 1.488(16) . ?
C18P C19P 1.434(18) . ?
C18P C35P 1.52(2) . ?
C19P C20P 1.403(15) . ?
C20P H20P 0.9300 . ?
C21P C22P 1.44(3) . ?
C21P H21A 0.9700 . ?
C21P H21B 0.9700 . ?
C22P H22A 0.9600 . ?
C22P H22B 0.9600 . ?
C22P H22C 0.9600 . ?
C23P C24P 1.53(2) . ?
C23P H23A 0.9700 . ?
C23P H23B 0.9700 . ?
C24P H24A 0.9600 . ?
C24P H24B 0.9600 . ?
C24P H24C 0.9600 . ?
C25P C26P 1.53(2) . ?
C25P H25A 0.9700 . ?
C25P H25B 0.9700 . ?
C26P H26A 0.9600 . ?
C26P H26B 0.9600 . ?
C26P H26C 0.9600 . ?
C27P C28P 1.57(2) . ?
C27P H27A 0.9700 . ?
C27P H27B 0.9700 . ?
C28P H28A 0.9600 . ?
C28P H28B 0.9600 . ?
C28P H28C 0.9600 . ?
C29P C30P 1.51(2) . ?
C29P H29A 0.9700 . ?
C29P H29B 0.9700 . ?
C30P H30A 0.9600 . ?
C30P H30B 0.9600 . ?
C30P H30C 0.9600 . ?
C31P C32P 1.50(2) . ?
C31P H31A 0.9700 . ?
C31P H31B 0.9700 . ?
C32P H32A 0.9600 . ?
C32P H32B 0.9600 . ?
C32P H32C 0.9600 . ?
C33P C34P 1.52(2) . ?
C33P H33A 0.9700 . ?
C33P H33B 0.9700 . ?
C34P H34A 0.9600 . ?
C34P H34B 0.9600 . ?
C34P H34C 0.9600 . ?
C35P C36P 1.43(3) . ?
C35P H35A 0.9700 . ?
C35P H35B 0.9700 . ?
C36P H36A 0.9600 . ?
C36P H36B 0.9600 . ?
C36P H36C 0.9600 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9300 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9300 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9300 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9300 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9300 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9300 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9300 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9300 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9300 . ?
C12S H12S 0.9300 . ?

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 Lu1A Lu2A 31.9(3) . . ?
N1 Lu1A Lu3A 26.8(3) . . ?
Lu2A Lu1A Lu3A 58.5(2) . . ?
N1 Lu2A Lu1A 34.7(4) . . ?
N1 Lu2A Lu3A 28.6(4) . . ?
Lu1A Lu2A Lu3A 63.1(2) . . ?
N1 Lu3A Lu2A 29.1(3) . . ?
N1 Lu3A Lu1A 29.5(3) . . ?
Lu2A Lu3A Lu1A 58.4(2) . . ?
Lu3A N1 Lu2A 122.2(6) . . ?
Lu3A N1 Lu1A 123.7(6) . . ?
Lu2A N1 Lu1A 113.4(6) . . ?
Lu2B Lu1B Lu3B 55.66(19) . . ?
Lu1B Lu2B Lu3B 75.7(2) . . ?
Lu2B Lu3B Lu1B 48.63(18) . . ?
Lu3C Lu2C Lu1C 48.8(4) . . ?
Lu1C Lu3C Lu2C 73.8(4) . . ?
Lu3C Lu1C Lu2C 57.4(4) . . ?
Lu1D Lu3D Lu2D 66.4(3) . . ?
Lu3D Lu2D Lu1D 53.8(3) . . ?
Lu3D Lu1D Lu2D 59.8(3) . . ?
C45A C1A C2A 126(2) . . ?
C45A C1A C5A 119.8(16) . . ?
C2A C1A C5A 106.1(16) . . ?
C42A C2A C1A 122(3) . . ?
C42A C2A C3A 119.5(17) . . ?
C1A C2A C3A 109.7(17) . . ?
C71A C3A C4A 121(2) . . ?
C71A C3A C2A 120.9(17) . . ?
C4A C3A C2A 106.7(16) . . ?
C9A C4A C5A 122.8(18) . . ?
C9A C4A C3A 123(2) . . ?
C5A C4A C3A 108.8(16) . . ?
C6A C5A C4A 116.5(17) . . ?
C6A C5A C1A 118.5(16) . . ?
C4A C5A C1A 107.9(16) . . ?
C7A C6A C5A 121.4(18) . . ?
C7A C6A C67A 113(2) . . ?
C5A C6A C67A 120.5(17) . . ?
C6A C7A C8A 119.9(17) . . ?
C6A C7A C66A 118(2) . . ?
C8A C7A C66A 107.9(16) . . ?
C9A C8A C7A 119.1(17) . . ?
C9A C8A C13A 121(2) . . ?
C7A C8A C13A 107.9(16) . . ?
C10A C9A C4A 111(3) . . ?
C10A C9A C8A 122(3) . . ?
C4A C9A C8A 119.3(18) . . ?
C9A C10A C70A 132(3) . . ?
C9A C10A C11A 117(3) . . ?
C70A C10A C11A 105.4(17) . . ?
C68A C11A C12A 115(3) . . ?
C68A C11A C10A 106.9(17) . . ?
C12A C11A C10A 125(3) . . ?
C17A C12A C13A 119.5(18) . . ?
C17A C12A C11A 119(3) . . ?
C13A C12A C11A 114(3) . . ?
C12A C13A C14A 123.8(17) . . ?
C12A C13A C8A 119(2) . . ?
C14A C13A C8A 110.5(16) . . ?
C13A C14A C66A 107.9(17) . . ?
C13A C14A C15A 114.7(16) . . ?
C66A C14A C15A 123(2) . . ?
C16A C15A C59A 122.5(18) . . ?
C16A C15A C14A 120.0(17) . . ?
C59A C15A C14A 109(2) . . ?
C15A C16A C20A 119.7(16) . . ?
C15A C16A C17A 123.4(16) . . ?
C20A C16A C17A 109.0(15) . . ?
C12A C17A C18A 124(2) . . ?
C12A C17A C16A 118.4(16) . . ?
C18A C17A C16A 108.2(15) . . ?
C19A C18A C17A 106.3(16) . . ?
C19A C18A C80A 127(2) . . ?
C17A C18A C80A 114(2) . . ?
C24A C19A C18A 129(2) . . ?
C24A C19A C20A 115.1(17) . . ?
C18A C19A C20A 109.3(16) . . ?
C21A C20A C16A 118.5(16) . . ?
C21A C20A C19A 123.3(17) . . ?
C16A C20A C19A 107.2(15) . . ?
C20A C21A C58A 125.1(19) . . ?
C20A C21A C22A 119.1(18) . . ?
C58A C21A C22A 111(3) . . ?
C21A C22A C23A 117.6(18) . . ?
C21A C22A C55A 121(3) . . ?
C23A C22A C55A 110(3) . . ?
C24A C23A C22A 118.5(19) . . ?
C24A C23A C28A 119.7(18) . . ?
C22A C23A C28A 108(2) . . ?
C19A C24A C23A 125.5(19) . . ?
C19A C24A C25A 103(2) . . ?
C23A C24A C25A 125.2(19) . . ?
C79A C25A C24A 133(3) . . ?
C79A C25A C26A 104(3) . . ?
C24A C25A C26A 114.1(17) . . ?
C27A C26A C76A 120.4(17) . . ?
C27A C26A C25A 121.8(17) . . ?
C76A C26A C25A 104(2) . . ?
C26A C27A C28A 120.7(17) . . ?
C26A C27A C32A 117.6(16) . . ?
C28A C27A C32A 117.6(16) . . ?
C29A C28A C27A 121.3(19) . . ?
C29A C28A C23A 104(2) . . ?
C27A C28A C23A 117.1(17) . . ?
C28A C29A C30A 121.6(19) . . ?
C28A C29A C55A 117(3) . . ?
C30A C29A C55A 108(3) . . ?
C54A C30A C29A 123(3) . . ?
C54A C30A C31A 117(3) . . ?
C29A C30A C31A 116.2(18) . . ?
C32A C31A C35A 110(3) . . ?
C32A C31A C30A 120.0(18) . . ?
C35A C31A C30A 119(2) . . ?
C33A C32A C31A 110(2) . . ?
C33A C32A C27A 118.9(18) . . ?
C31A C32A C27A 121.5(17) . . ?
C32A C33A C77A 122(2) . . ?
C32A C33A C34A 107(3) . . ?
C77A C33A C34A 123(3) . . ?
C35A C34A C39A 115.7(18) . . ?
C35A C34A C33A 106(3) . . ?
C39A C34A C33A 126(3) . . ?
C36A C35A C34A 123(2) . . ?
C36A C35A C31A 121(3) . . ?
C34A C35A C31A 107(3) . . ?
C35A C36A C37A 120.9(19) . . ?
C35A C36A C50A 117(3) . . ?
C37A C36A C50A 115(3) . . ?
C36A C37A C49A 121(2) . . ?
C36A C37A C38A 117.3(16) . . ?
C49A C37A C38A 110.0(15) . . ?
C39A C38A C37A 120.4(18) . . ?
C39A C38A C43A 125(2) . . ?
C37A C38A C43A 107.2(15) . . ?
C38A C39A C40A 121(3) . . ?
C38A C39A C34A 122.5(19) . . ?
C40A C39A C34A 105(3) . . ?
C39A C40A C41A 122(3) . . ?
C39A C40A C78A 130(3) . . ?
C41A C40A C78A 102(3) . . ?
C72A C41A C40A 109(3) . . ?
C72A C41A C42A 119(2) . . ?
C40A C41A C42A 113(3) . . ?
C2A C42A C43A 110(3) . . ?
C2A C42A C41A 119.8(19) . . ?
C43A C42A C41A 126(3) . . ?
C42A C43A C44A 128(3) . . ?
C42A C43A C38A 112(2) . . ?
C44A C43A C38A 106.7(16) . . ?
C45A C44A C43A 118(2) . . ?
C45A C44A C49A 121.2(17) . . ?
C43A C44A C49A 109.3(16) . . ?
C44A C45A C46A 119.2(18) . . ?
C44A C45A C1A 114(2) . . ?
C46A C45A C1A 120.9(17) . . ?
C47A C46A C45A 121.2(16) . . ?
C47A C46A C67A 108.4(15) . . ?
C45A C46A C67A 121.9(16) . . ?
C48A C47A C63A 122(2) . . ?
C48A C47A C46A 119.2(18) . . ?
C63A C47A C46A 109.6(17) . . ?
C49A C48A C47A 121.9(19) . . ?
C49A C48A C51A 114(3) . . ?
C47A C48A C51A 119(3) . . ?
C48A C49A C37A 125(2) . . ?
C48A C49A C44A 116.3(17) . . ?
C37A C49A C44A 106.7(15) . . ?
C54A C50A C51A 106.7(17) . . ?
C54A C50A C36A 121(3) . . ?
C51A C50A C36A 122(3) . . ?
C52A C51A C50A 111.0(18) . . ?
C52A C51A C48A 118(3) . . ?
C50A C51A C48A 121(3) . . ?
C51A C52A C62A 121(2) . . ?
C51A C52A C53A 107.6(17) . . ?
C62A C52A C53A 118.8(17) . . ?
C56A C53A C52A 119.8(19) . . ?
C56A C53A C54A 122(3) . . ?
C52A C53A C54A 107.9(17) . . ?
C30A C54A C50A 125(3) . . ?
C30A C54A C53A 120(3) . . ?
C50A C54A C53A 106.8(17) . . ?
C56A C55A C29A 130(4) . . ?
C56A C55A C22A 123(4) . . ?
C29A C55A C22A 100(3) . . ?
C55A C56A C53A 116(4) . . ?
C55A C56A C57A 117(4) . . ?
C53A C56A C57A 122(2) . . ?
C56A C57A C61A 118.6(18) . . ?
C56A C57A C58A 121(2) . . ?
C61A C57A C58A 108.7(16) . . ?
C21A C58A C59A 115.5(17) . . ?
C21A C58A C57A 126(3) . . ?
C59A C58A C57A 107.6(16) . . ?
C15A C59A C58A 118.4(17) . . ?
C15A C59A C60A 128(2) . . ?
C58A C59A C60A 107.8(16) . . ?
C65A C60A C61A 120.3(19) . . ?
C65A C60A C59A 121(2) . . ?
C61A C60A C59A 105.9(15) . . ?
C62A C61A C57A 120.9(17) . . ?
C62A C61A C60A 119.4(17) . . ?
C57A C61A C60A 109.6(15) . . ?
C61A C62A C63A 118.1(18) . . ?
C61A C62A C52A 118.8(18) . . ?
C63A C62A C52A 121(2) . . ?
C62A C63A C47A 118(2) . . ?
C62A C63A C64A 120.3(17) . . ?
C47A C63A C64A 105.8(16) . . ?
C65A C64A C67A 126(3) . . ?
C65A C64A C63A 117.8(18) . . ?
C67A C64A C63A 111.5(17) . . ?
C60A C65A C64A 122(2) . . ?
C60A C65A C66A 119(3) . . ?
C64A C65A C66A 109(3) . . ?
C65A C66A C7A 129(3) . . ?
C65A C66A C14A 119(3) . . ?
C7A C66A C14A 105.3(16) . . ?
C64A C67A C46A 104.3(16) . . ?
C64A C67A C6A 124(2) . . ?
C46A C67A C6A 117.8(16) . . ?
C80A C68A C11A 129(3) . . ?
C80A C68A C69A 110(3) . . ?
C11A C68A C69A 110.7(18) . . ?
C70A C69A C68A 106.4(17) . . ?
C70A C69A C74A 118.2(17) . . ?
C68A C69A C74A 124(2) . . ?
C71A C70A C69A 122.2(18) . . ?
C71A C70A C10A 117(3) . . ?
C69A C70A C10A 110.3(17) . . ?
C70A C71A C3A 116(3) . . ?
C70A C71A C72A 118.4(18) . . ?
C3A C71A C72A 119.8(18) . . ?
C73A C72A C41A 111(2) . . ?
C73A C72A C71A 120.8(19) . . ?
C41A C72A C71A 119.6(18) . . ?
C72A C73A C78A 111(2) . . ?
C72A C73A C74A 122.0(19) . . ?
C78A C73A C74A 119.9(18) . . ?
C75A C74A C73A 118.5(19) . . ?
C75A C74A C69A 118(2) . . ?
C73A C74A C69A 117.9(17) . . ?
C74A C75A C76A 123(2) . . ?
C74A C75A C79A 124(3) . . ?
C76A C75A C79A 102(3) . . ?
C77A C76A C75A 120.1(19) . . ?
C77A C76A C26A 120.3(18) . . ?
C75A C76A C26A 114(3) . . ?
C76A C77A C33A 120.7(19) . . ?
C76A C77A C78A 118.8(19) . . ?
C33A C77A C78A 112(2) . . ?
C73A C78A C77A 119(2) . . ?
C73A C78A C40A 106(3) . . ?
C77A C78A C40A 123(3) . . ?
C25A C79A C75A 117(4) . . ?
C25A C79A C80A 124(3) . . ?
C75A C79A C80A 110(3) . . ?
C68A C80A C79A 134(4) . . ?
C68A C80A C18A 118(3) . . ?
C79A C80A C18A 102(3) . . ?
N4P Ni1P N2P 178.4(4) . . ?
N4P Ni1P N1P 90.1(4) . . ?
N2P Ni1P N1P 90.0(4) . . ?
N4P Ni1P N3P 90.4(3) . . ?
N2P Ni1P N3P 89.4(4) . . ?
N1P Ni1P N3P 177.6(4) . . ?
C1P N1P C4P 105.2(8) . . ?
C1P N1P Ni1P 127.5(7) . . ?
C4P N1P Ni1P 127.2(8) . . ?
C9P N2P C6P 103.9(9) . . ?
C9P N2P Ni1P 128.0(7) . . ?
C6P N2P Ni1P 127.8(8) . . ?
C11P N3P C14P 104.4(8) . . ?
C11P N3P Ni1P 128.2(7) . . ?
C14P N3P Ni1P 127.4(7) . . ?
C19P N4P C16P 104.0(9) . . ?
C19P N4P Ni1P 128.2(7) . . ?
C16P N4P Ni1P 127.8(8) . . ?
C20P C1P N1P 125.8(9) . . ?
C20P C1P C2P 124.6(11) . . ?
N1P C1P C2P 109.5(10) . . ?
C3P C2P C1P 108.1(11) . . ?
C3P C2P C21P 128.4(11) . . ?
C1P C2P C21P 123.4(13) . . ?
C2P C3P C4P 107.8(9) . . ?
C2P C3P C23P 130.1(12) . . ?
C4P C3P C23P 121.9(12) . . ?
C5P C4P N1P 124.5(9) . . ?
C5P C4P C3P 126.2(10) . . ?
N1P C4P C3P 109.3(10) . . ?
C6P C5P C4P 127.1(10) . . ?
C6P C5P H5P 116.5 . . ?
C4P C5P H5P 116.5 . . ?
C5P C6P N2P 123.2(11) . . ?
C5P C6P C7P 126.0(9) . . ?
N2P C6P C7P 110.8(9) . . ?
C8P C7P C6P 107.4(8) . . ?
C8P C7P C25P 126.4(11) . . ?
C6P C7P C25P 125.9(10) . . ?
C7P C8P C9P 106.6(10) . . ?
C7P C8P C27P 129.5(10) . . ?
C9P C8P C27P 123.9(10) . . ?
N2P C9P C10P 125.3(10) . . ?
N2P C9P C8P 111.3(9) . . ?
C10P C9P C8P 123.5(10) . . ?
C11P C10P C9P 124.1(10) . . ?
C11P C10P H10P 117.9 . . ?
C9P C10P H10P 117.9 . . ?
C10P C11P N3P 124.9(9) . . ?
C10P C11P C12P 124.9(10) . . ?
N3P C11P C12P 110.2(9) . . ?
C13P C12P C11P 107.7(10) . . ?
C13P C12P C29P 130.2(10) . . ?
C11P C12P C29P 122.0(11) . . ?
C12P C13P C14P 107.9(9) . . ?
C12P C13P C31P 130.0(11) . . ?
C14P C13P C31P 122.2(11) . . ?
C15P C14P N3P 123.7(9) . . ?
C15P C14P C13P 126.4(9) . . ?
N3P C14P C13P 109.9(10) . . ?
C16P C15P C14P 126.2(9) . . ?
C16P C15P H15P 116.9 . . ?
C14P C15P H15P 116.9 . . ?
C15P C16P N4P 124.5(11) . . ?
C15P C16P C17P 124.7(10) . . ?
N4P C16P C17P 110.7(10) . . ?
C18P C17P C16P 106.4(10) . . ?
C18P C17P C33P 128.1(12) . . ?
C16P C17P C33P 125.5(11) . . ?
C17P C18P C19P 106.4(11) . . ?
C17P C18P C35P 126.2(12) . . ?
C19P C18P C35P 126.7(11) . . ?
N4P C19P C20P 124.4(11) . . ?
N4P C19P C18P 112.4(9) . . ?
C20P C19P C18P 123.2(11) . . ?
C1P C20P C19P 123.9(12) . . ?
C1P C20P H20P 118.0 . . ?
C19P C20P H20P 118.0 . . ?
C22P C21P C2P 113.7(15) . . ?
C22P C21P H21A 108.8 . . ?
C2P C21P H21A 108.8 . . ?
C22P C21P H21B 108.8 . . ?
C2P C21P H21B 108.8 . . ?
H21A C21P H21B 107.7 . . ?
C21P C22P H22A 109.5 . . ?
C21P C22P H22B 109.5 . . ?
H22A C22P H22B 109.5 . . ?
C21P C22P H22C 109.5 . . ?
H22A C22P H22C 109.5 . . ?
H22B C22P H22C 109.5 . . ?
C24P C23P C3P 111.8(11) . . ?
C24P C23P H23A 109.3 . . ?
C3P C23P H23A 109.3 . . ?
C24P C23P H23B 109.3 . . ?
C3P C23P H23B 109.3 . . ?
H23A C23P H23B 107.9 . . ?
C23P C24P H24A 109.5 . . ?
C23P C24P H24B 109.5 . . ?
H24A C24P H24B 109.5 . . ?
C23P C24P H24C 109.5 . . ?
H24A C24P H24C 109.5 . . ?
H24B C24P H24C 109.5 . . ?
C7P C25P C26P 111.2(11) . . ?
C7P C25P H25A 109.4 . . ?
C26P C25P H25A 109.4 . . ?
C7P C25P H25B 109.4 . . ?
C26P C25P H25B 109.4 . . ?
H25A C25P H25B 108.0 . . ?
C25P C26P H26A 109.5 . . ?
C25P C26P H26B 109.5 . . ?
H26A C26P H26B 109.5 . . ?
C25P C26P H26C 109.5 . . ?
H26A C26P H26C 109.5 . . ?
H26B C26P H26C 109.5 . . ?
C8P C27P C28P 111.2(14) . . ?
C8P C27P H27A 109.4 . . ?
C28P C27P H27A 109.4 . . ?
C8P C27P H27B 109.4 . . ?
C28P C27P H27B 109.4 . . ?
H27A C27P H27B 108.0 . . ?
C27P C28P H28A 109.5 . . ?
C27P C28P H28B 109.5 . . ?
H28A C28P H28B 109.5 . . ?
C27P C28P H28C 109.5 . . ?
H28A C28P H28C 109.5 . . ?
H28B C28P H28C 109.5 . . ?
C12P C29P C30P 113.0(12) . . ?
C12P C29P H29A 109.0 . . ?
C30P C29P H29A 109.0 . . ?
C12P C29P H29B 109.0 . . ?
C30P C29P H29B 109.0 . . ?
H29A C29P H29B 107.8 . . ?
C29P C30P H30A 109.5 . . ?
C29P C30P H30B 109.5 . . ?
H30A C30P H30B 109.5 . . ?
C29P C30P H30C 109.5 . . ?
H30A C30P H30C 109.5 . . ?
H30B C30P H30C 109.5 . . ?
C32P C31P C13P 111.6(12) . . ?
C32P C31P H31A 109.3 . . ?
C13P C31P H31A 109.3 . . ?
C32P C31P H31B 109.3 . . ?
C13P C31P H31B 109.3 . . ?
H31A C31P H31B 108.0 . . ?
C31P C32P H32A 109.5 . . ?
C31P C32P H32B 109.5 . . ?
H32A C32P H32B 109.5 . . ?
C31P C32P H32C 109.5 . . ?
H32A C32P H32C 109.5 . . ?
H32B C32P H32C 109.5 . . ?
C17P C33P C34P 112.6(12) . . ?
C17P C33P H33A 109.1 . . ?
C34P C33P H33A 109.1 . . ?
C17P C33P H33B 109.1 . . ?
C34P C33P H33B 109.1 . . ?
H33A C33P H33B 107.8 . . ?
C33P C34P H34A 109.5 . . ?
C33P C34P H34B 109.5 . . ?
H34A C34P H34B 109.5 . . ?
C33P C34P H34C 109.5 . . ?
H34A C34P H34C 109.5 . . ?
H34B C34P H34C 109.5 . . ?
C36P C35P C18P 116.2(15) . . ?
C36P C35P H35A 108.2 . . ?
C18P C35P H35A 108.2 . . ?
C36P C35P H35B 108.2 . . ?
C18P C35P H35B 108.2 . . ?
H35A C35P H35B 107.4 . . ?
C35P C36P H36A 109.5 . . ?
C35P C36P H36B 109.5 . . ?
H36A C36P H36B 109.5 . . ?
C35P C36P H36C 109.5 . . ?
H36A C36P H36C 109.5 . . ?
H36B C36P H36C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?

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
C45A C1A C2A C42A -3(4) . . . . ?
C5A C1A C2A C42A -152(2) . . . . ?
C45A C1A C2A C3A 143(2) . . . . ?
C5A C1A C2A C3A -5(3) . . . . ?
C42A C2A C3A C71A 4(4) . . . . ?
C1A C2A C3A C71A -144(2) . . . . ?
C42A C2A C3A C4A 147(3) . . . . ?
C1A C2A C3A C4A -1(3) . . . . ?
C71A C3A C4A C9A -4(4) . . . . ?
C2A C3A C4A C9A -147(2) . . . . ?
C71A C3A C4A C5A 149(2) . . . . ?
C2A C3A C4A C5A 6(3) . . . . ?
C9A C4A C5A C6A 8(4) . . . . ?
C3A C4A C5A C6A -145(2) . . . . ?
C9A C4A C5A C1A 144(2) . . . . ?
C3A C4A C5A C1A -9(3) . . . . ?
C45A C1A C5A C6A -7(3) . . . . ?
C2A C1A C5A C6A 144(2) . . . . ?
C45A C1A C5A C4A -142(2) . . . . ?
C2A C1A C5A C4A 9(3) . . . . ?
C4A C5A C6A C7A -12(4) . . . . ?
C1A C5A C6A C7A -144(2) . . . . ?
C4A C5A C6A C67A 141(2) . . . . ?
C1A C5A C6A C67A 10(3) . . . . ?
C5A C6A C7A C8A 9(4) . . . . ?
C67A C6A C7A C8A -146(2) . . . . ?
C5A C6A C7A C66A 144(2) . . . . ?
C67A C6A C7A C66A -11(3) . . . . ?
C6A C7A C8A C9A -2(4) . . . . ?
C66A C7A C8A C9A -141(2) . . . . ?
C6A C7A C8A C13A 141(2) . . . . ?
C66A C7A C8A C13A 3(3) . . . . ?
C5A C4A C9A C10A -152(2) . . . . ?
C3A C4A C9A C10A -2(4) . . . . ?
C5A C4A C9A C8A -1(4) . . . . ?
C3A C4A C9A C8A 149(2) . . . . ?
C7A C8A C9A C10A 145(3) . . . . ?
C13A C8A C9A C10A 7(3) . . . . ?
C7A C8A C9A C4A -2(4) . . . . ?
C13A C8A C9A C4A -140(2) . . . . ?
C4A C9A C10A C70A 3(4) . . . . ?
C8A C9A C10A C70A -146(3) . . . . ?
C4A C9A C10A C11A 152(2) . . . . ?
C8A C9A C10A C11A 3(4) . . . . ?
C9A C10A C11A C68A -152(2) . . . . ?
C70A C10A C11A C68A 4(2) . . . . ?
C9A C10A C11A C12A -13(4) . . . . ?
C70A C10A C11A C12A 144(2) . . . . ?
C68A C11A C12A C17A -2(3) . . . . ?
C10A C11A C12A C17A -138(2) . . . . ?
C68A C11A C12A C13A 148(2) . . . . ?
C10A C11A C12A C13A 12(3) . . . . ?
C17A C12A C13A C14A 0(3) . . . . ?
C11A C12A C13A C14A -150(2) . . . . ?
C17A C12A C13A C8A 148.3(19) . . . . ?
C11A C12A C13A C8A -2(3) . . . . ?
C9A C8A C13A C12A -7(3) . . . . ?
C7A C8A C13A C12A -149.7(19) . . . . ?
C9A C8A C13A C14A 145(2) . . . . ?
C7A C8A C13A C14A 3(3) . . . . ?
C12A C13A C14A C66A 144(2) . . . . ?
C8A C13A C14A C66A -7(3) . . . . ?
C12A C13A C14A C15A 3(4) . . . . ?
C8A C13A C14A C15A -148(2) . . . . ?
C13A C14A C15A C16A -4(4) . . . . ?
C66A C14A C15A C16A -139(3) . . . . ?
C13A C14A C15A C59A 144(2) . . . . ?
C66A C14A C15A C59A 10(3) . . . . ?
C59A C15A C16A C20A 4(4) . . . . ?
C14A C15A C16A C20A 148(2) . . . . ?
C59A C15A C16A C17A -141(2) . . . . ?
C14A C15A C16A C17A 3(4) . . . . ?
C13A C12A C17A C18A -144.4(19) . . . . ?
C11A C12A C17A C18A 4(3) . . . . ?
C13A C12A C17A C16A -2(3) . . . . ?
C11A C12A C17A C16A 146.7(18) . . . . ?
C15A C16A C17A C12A 0(3) . . . . ?
C20A C16A C17A C12A -148.2(19) . . . . ?
C15A C16A C17A C18A 148(2) . . . . ?
C20A C16A C17A C18A 0(2) . . . . ?
C12A C17A C18A C19A 144.5(18) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C12A C17A C18A C80A 0(3) . . . . ?
C16A C17A C18A C80A -145.9(17) . . . . ?
C17A C18A C19A C24A -148(2) . . . . ?
C80A C18A C19A C24A -10(4) . . . . ?
C17A C18A C19A C20A 2(2) . . . . ?
C80A C18A C19A C20A 140(2) . . . . ?
C15A C16A C20A C21A -3(3) . . . . ?
C17A C16A C20A C21A 147(2) . . . . ?
C15A C16A C20A C19A -148(2) . . . . ?
C17A C16A C20A C19A 2(2) . . . . ?
C24A C19A C20A C21A 9(3) . . . . ?
C18A C19A C20A C21A -145(2) . . . . ?
C24A C19A C20A C16A 152(2) . . . . ?
C18A C19A C20A C16A -2(2) . . . . ?
C16A C20A C21A C58A 4(4) . . . . ?
C19A C20A C21A C58A 143(3) . . . . ?
C16A C20A C21A C22A -150(3) . . . . ?
C19A C20A C21A C22A -11(4) . . . . ?
C20A C21A C22A C23A 3(4) . . . . ?
C58A C21A C22A C23A -154(2) . . . . ?
C20A C21A C22A C55A 143(3) . . . . ?
C58A C21A C22A C55A -14(4) . . . . ?
C21A C22A C23A C24A 5(4) . . . . ?
C55A C22A C23A C24A -139(2) . . . . ?
C21A C22A C23A C28A 146(3) . . . . ?
C55A C22A C23A C28A 2(3) . . . . ?
C18A C19A C24A C23A 149(2) . . . . ?
C20A C19A C24A C23A 0(4) . . . . ?
C18A C19A C24A C25A -3(3) . . . . ?
C20A C19A C24A C25A -151.9(19) . . . . ?
C22A C23A C24A C19A -7(4) . . . . ?
C28A C23A C24A C19A -143(3) . . . . ?
C22A C23A C24A C25A 139(2) . . . . ?
C28A C23A C24A C25A 3(4) . . . . ?
C19A C24A C25A C79A 10(3) . . . . ?
C23A C24A C25A C79A -142(3) . . . . ?
C19A C24A C25A C26A 151(2) . . . . ?
C23A C24A C25A C26A -1(3) . . . . ?
C79A C25A C26A C27A 144(2) . . . . ?
C24A C25A C26A C27A -8(3) . . . . ?
C79A C25A C26A C76A 4(2) . . . . ?
C24A C25A C26A C76A -147.6(19) . . . . ?
C76A C26A C27A C28A 149(3) . . . . ?
C25A C26A C27A C28A 15(4) . . . . ?
C76A C26A C27A C32A -8(3) . . . . ?
C25A C26A C27A C32A -141(2) . . . . ?
C26A C27A C28A C29A -142(3) . . . . ?
C32A C27A C28A C29A 15(4) . . . . ?
C26A C27A C28A C23A -13(4) . . . . ?
C32A C27A C28A C23A 144(2) . . . . ?
C24A C23A C28A C29A 141(2) . . . . ?
C22A C23A C28A C29A 1(3) . . . . ?
C24A C23A C28A C27A 4(4) . . . . ?
C22A C23A C28A C27A -136(2) . . . . ?
C27A C28A C29A C30A -6(4) . . . . ?
C23A C28A C29A C30A -141(2) . . . . ?
C27A C28A C29A C55A 131(3) . . . . ?
C23A C28A C29A C55A -4(3) . . . . ?
C28A C29A C30A C54A 149(3) . . . . ?
C55A C29A C30A C54A 9(4) . . . . ?
C28A C29A C30A C31A -6(4) . . . . ?
C55A C29A C30A C31A -146(2) . . . . ?
C54A C30A C31A C32A -147(2) . . . . ?
C29A C30A C31A C32A 10(3) . . . . ?
C54A C30A C31A C35A -6(3) . . . . ?
C29A C30A C31A C35A 151(2) . . . . ?
C35A C31A C32A C33A 0(2) . . . . ?
C30A C31A C32A C33A 144(2) . . . . ?
C35A C31A C32A C27A -146(2) . . . . ?
C30A C31A C32A C27A -2(3) . . . . ?
C26A C27A C32A C33A 4(3) . . . . ?
C28A C27A C32A C33A -154(2) . . . . ?
C26A C27A C32A C31A 147(2) . . . . ?
C28A C27A C32A C31A -11(3) . . . . ?
C31A C32A C33A C77A -147(2) . . . . ?
C27A C32A C33A C77A 0(4) . . . . ?
C31A C32A C33A C34A 2(2) . . . . ?
C27A C32A C33A C34A 149(2) . . . . ?
C32A C33A C34A C35A -4(2) . . . . ?
C77A C33A C34A C35A 144(2) . . . . ?
C32A C33A C34A C39A -144(3) . . . . ?
C77A C33A C34A C39A 4(4) . . . . ?
C39A C34A C35A C36A 1(4) . . . . ?
C33A C34A C35A C36A -144(2) . . . . ?
C39A C34A C35A C31A 148(2) . . . . ?
C33A C34A C35A C31A 4(2) . . . . ?
C32A C31A C35A C36A 146(2) . . . . ?
C30A C31A C35A C36A 1(3) . . . . ?
C32A C31A C35A C34A -3(2) . . . . ?
C30A C31A C35A C34A -147(2) . . . . ?
C34A C35A C36A C37A -3(3) . . . . ?
C31A C35A C36A C37A -146.6(19) . . . . ?
C34A C35A C36A C50A 147(2) . . . . ?
C31A C35A C36A C50A 4(3) . . . . ?
C35A C36A C37A C49A 144(2) . . . . ?
C50A C36A C37A C49A -6(3) . . . . ?
C35A C36A C37A C38A 5(3) . . . . ?
C50A C36A C37A C38A -145.4(18) . . . . ?
C36A C37A C38A C39A -5(3) . . . . ?
C49A C37A C38A C39A -149(2) . . . . ?
C36A C37A C38A C43A 145.9(18) . . . . ?
C49A C37A C38A C43A 3(2) . . . . ?
C37A C38A C39A C40A 142(3) . . . . ?
C43A C38A C39A C40A -4(4) . . . . ?
C37A C38A C39A C34A 3(4) . . . . ?
C43A C38A C39A C34A -143(3) . . . . ?
C35A C34A C39A C38A -1(4) . . . . ?
C33A C34A C39A C38A 136(3) . . . . ?
C35A C34A C39A C40A -145(2) . . . . ?
C33A C34A C39A C40A -8(4) . . . . ?
C38A C39A C40A C41A 9(5) . . . . ?
C34A C39A C40A C41A 154(3) . . . . ?
C38A C39A C40A C78A -139(3) . . . . ?
C34A C39A C40A C78A 5(4) . . . . ?
C39A C40A C41A C72A -147(3) . . . . ?
C78A C40A C41A C72A 9(3) . . . . ?
C39A C40A C41A C42A -12(4) . . . . ?
C78A C40A C41A C42A 144(2) . . . . ?
C1A C2A C42A C43A -8(4) . . . . ?
C3A C2A C42A C43A -151(2) . . . . ?
C1A C2A C42A C41A 149(2) . . . . ?
C3A C2A C42A C41A 5(4) . . . . ?
C72A C41A C42A C2A -12(5) . . . . ?
C40A C41A C42A C2A -142(3) . . . . ?
C72A C41A C42A C43A 141(3) . . . . ?
C40A C41A C42A C43A 11(4) . . . . ?
C2A C42A C43A C44A 13(4) . . . . ?
C41A C42A C43A C44A -142(3) . . . . ?
C2A C42A C43A C38A 148(2) . . . . ?
C41A C42A C43A C38A -7(4) . . . . ?
C39A C38A C43A C42A 3(3) . . . . ?
C37A C38A C43A C42A -146(2) . . . . ?
C39A C38A C43A C44A 147(3) . . . . ?
C37A C38A C43A C44A -2(2) . . . . ?
C42A C43A C44A C45A -7(3) . . . . ?
C38A C43A C44A C45A -143(2) . . . . ?
C42A C43A C44A C49A 138(2) . . . . ?
C38A C43A C44A C49A 1(2) . . . . ?
C43A C44A C45A C46A 148.4(19) . . . . ?
C49A C44A C45A C46A 8(3) . . . . ?
C43A C44A C45A C1A -5(3) . . . . ?
C49A C44A C45A C1A -145.4(19) . . . . ?
C2A C1A C45A C44A 11(3) . . . . ?
C5A C1A C45A C44A 155(2) . . . . ?
C2A C1A C45A C46A -143(2) . . . . ?
C5A C1A C45A C46A 2(3) . . . . ?
C44A C45A C46A C47A -8(3) . . . . ?
C1A C45A C46A C47A 144(2) . . . . ?
C44A C45A C46A C67A -152(2) . . . . ?
C1A C45A C46A C67A 0(3) . . . . ?
C45A C46A C47A C48A -1(3) . . . . ?
C67A C46A C47A C48A 148(2) . . . . ?
C45A C46A C47A C63A -148(2) . . . . ?
C67A C46A C47A C63A 1(3) . . . . ?
C63A C47A C48A C49A 152(2) . . . . ?
C46A C47A C48A C49A 8(3) . . . . ?
C63A C47A C48A C51A -4(3) . . . . ?
C46A C47A C48A C51A -146.8(19) . . . . ?
C47A C48A C49A C37A -145(2) . . . . ?
C51A C48A C49A C37A 11(3) . . . . ?
C47A C48A C49A C44A -8(3) . . . . ?
C51A C48A C49A C44A 148.8(18) . . . . ?
C36A C37A C49A C48A -3(3) . . . . ?
C38A C37A C49A C48A 139(2) . . . . ?
C36A C37A C49A C44A -143.6(18) . . . . ?
C38A C37A C49A C44A -2(2) . . . . ?
C45A C44A C49A C48A -1(3) . . . . ?
C43A C44A C49A C48A -144.2(19) . . . . ?
C45A C44A C49A C37A 144(2) . . . . ?
C43A C44A C49A C37A 0(2) . . . . ?
C35A C36A C50A C54A -5(3) . . . . ?
C37A C36A C50A C54A 147(2) . . . . ?
C35A C36A C50A C51A -146(2) . . . . ?
C37A C36A C50A C51A 6(3) . . . . ?
C54A C50A C51A C52A 1(2) . . . . ?
C36A C50A C51A C52A 146.6(19) . . . . ?
C54A C50A C51A C48A -143(2) . . . . ?
C36A C50A C51A C48A 2(3) . . . . ?
C49A C48A C51A C52A -152.9(19) . . . . ?
C47A C48A C51A C52A 4(3) . . . . ?
C49A C48A C51A C50A -11(3) . . . . ?
C47A C48A C51A C50A 146(2) . . . . ?
C50A C51A C52A C62A -141.1(19) . . . . ?
C48A C51A C52A C62A 4(3) . . . . ?
C50A C51A C52A C53A 0(2) . . . . ?
C48A C51A C52A C53A 145.2(19) . . . . ?
C51A C52A C53A C56A -147(2) . . . . ?
C62A C52A C53A C56A -5(3) . . . . ?
C51A C52A C53A C54A -1(3) . . . . ?
C62A C52A C53A C54A 141(2) . . . . ?
C29A C30A C54A C50A -150(3) . . . . ?
C31A C30A C54A C50A 5(4) . . . . ?
C29A C30A C54A C53A -6(4) . . . . ?
C31A C30A C54A C53A 149(2) . . . . ?
C51A C50A C54A C30A 146(2) . . . . ?
C36A C50A C54A C30A 0(4) . . . . ?
C51A C50A C54A C53A -1(2) . . . . ?
C36A C50A C54A C53A -147.5(19) . . . . ?
C56A C53A C54A C30A -3(4) . . . . ?
C52A C53A C54A C30A -148(2) . . . . ?
C56A C53A C54A C50A 146(2) . . . . ?
C52A C53A C54A C50A 1(2) . . . . ?
C28A C29A C55A C56A -145(3) . . . . ?
C30A C29A C55A C56A -3(4) . . . . ?
C28A C29A C55A C22A 5(3) . . . . ?
C30A C29A C55A C22A 147(2) . . . . ?
C21A C22A C55A C56A 6(5) . . . . ?
C23A C22A C55A C56A 149(3) . . . . ?
C21A C22A C55A C29A -147(3) . . . . ?
C23A C22A C55A C29A -4(3) . . . . ?
C29A C55A C56A C53A -5(5) . . . . ?
C22A C55A C56A C53A -149(3) . . . . ?
C29A C55A C56A C57A 150(3) . . . . ?
C22A C55A C56A C57A 6(4) . . . . ?
C52A C53A C56A C55A 150(3) . . . . ?
C54A C53A C56A C55A 8(4) . . . . ?
C52A C53A C56A C57A -4(4) . . . . ?
C54A C53A C56A C57A -145(2) . . . . ?
C55A C56A C57A C61A -147(3) . . . . ?
C53A C56A C57A C61A 6(4) . . . . ?
C55A C56A C57A C58A -9(4) . . . . ?
C53A C56A C57A C58A 144(2) . . . . ?
C20A C21A C58A C59A -5(4) . . . . ?
C22A C21A C58A C59A 150(3) . . . . ?
C20A C21A C58A C57A -144(3) . . . . ?
C22A C21A C58A C57A 11(4) . . . . ?
C56A C57A C58A C21A 0(4) . . . . ?
C61A C57A C58A C21A 142(2) . . . . ?
C56A C57A C58A C59A -142(2) . . . . ?
C61A C57A C58A C59A 0(3) . . . . ?
C16A C15A C59A C58A -6(4) . . . . ?
C14A C15A C59A C58A -153(2) . . . . ?
C16A C15A C59A C60A 145(3) . . . . ?
C14A C15A C59A C60A -3(4) . . . . ?
C21A C58A C59A C15A 6(4) . . . . ?
C57A C58A C59A C15A 152(3) . . . . ?
C21A C58A C59A C60A -150(3) . . . . ?
C57A C58A C59A C60A -4(3) . . . . ?
C15A C59A C60A C65A -5(4) . . . . ?
C58A C59A C60A C65A 148(3) . . . . ?
C15A C59A C60A C61A -146(3) . . . . ?
C58A C59A C60A C61A 6(3) . . . . ?
C56A C57A C61A C62A 2(3) . . . . ?
C58A C57A C61A C62A -141(2) . . . . ?
C56A C57A C61A C60A 147(2) . . . . ?
C58A C57A C61A C60A 4(3) . . . . ?
C65A C60A C61A C62A -2(4) . . . . ?
C59A C60A C61A C62A 139(2) . . . . ?
C65A C60A C61A C57A -148(3) . . . . ?
C59A C60A C61A C57A -6(3) . . . . ?
C57A C61A C62A C63A 153(2) . . . . ?
C60A C61A C62A C63A 11(3) . . . . ?
C57A C61A C62A C52A -11(3) . . . . ?
C60A C61A C62A C52A -153(2) . . . . ?
C51A C52A C62A C61A 149(2) . . . . ?
C53A C52A C62A C61A 13(3) . . . . ?
C51A C52A C62A C63A -14(3) . . . . ?
C53A C52A C62A C63A -150(2) . . . . ?
C61A C62A C63A C47A -149(2) . . . . ?
C52A C62A C63A C47A 14(3) . . . . ?
C61A C62A C63A C64A -17(4) . . . . ?
C52A C62A C63A C64A 146(2) . . . . ?
C48A C47A C63A C62A -5(3) . . . . ?
C46A C47A C63A C62A 141(2) . . . . ?
C48A C47A C63A C64A -143(2) . . . . ?
C46A C47A C63A C64A 3(3) . . . . ?
C62A C63A C64A C65A 14(4) . . . . ?
C47A C63A C64A C65A 151(2) . . . . ?
C62A C63A C64A C67A -142(2) . . . . ?
C47A C63A C64A C67A -5(3) . . . . ?
C61A C60A C65A C64A -1(4) . . . . ?
C59A C60A C65A C64A -137(3) . . . . ?
C61A C60A C65A C66A 141(3) . . . . ?
C59A C60A C65A C66A 6(4) . . . . ?
C67A C64A C65A C60A 148(3) . . . . ?
C63A C64A C65A C60A -5(4) . . . . ?
C67A C64A C65A C66A 2(4) . . . . ?
C63A C64A C65A C66A -151(2) . . . . ?
C60A C65A C66A C7A -147(3) . . . . ?
C64A C65A C66A C7A 0(4) . . . . ?
C60A C65A C66A C14A 1(4) . . . . ?
C64A C65A C66A C14A 148(2) . . . . ?
C6A C7A C66A C65A 5(4) . . . . ?
C8A C7A C66A C65A 145(3) . . . . ?
C6A C7A C66A C14A -146(2) . . . . ?
C8A C7A C66A C14A -6(3) . . . . ?
C13A C14A C66A C65A -147(2) . . . . ?
C15A C14A C66A C65A -10(4) . . . . ?
C13A C14A C66A C7A 8(3) . . . . ?
C15A C14A C66A C7A 145(2) . . . . ?
C65A C64A C67A C46A -148(2) . . . . ?
C63A C64A C67A C46A 6(3) . . . . ?
C65A C64A C67A C6A -10(4) . . . . ?
C63A C64A C67A C6A 144(2) . . . . ?
C47A C46A C67A C64A -4(2) . . . . ?
C45A C46A C67A C64A 144(2) . . . . ?
C47A C46A C67A C6A -145(2) . . . . ?
C45A C46A C67A C6A 3(3) . . . . ?
C7A C6A C67A C64A 14(3) . . . . ?
C5A C6A C67A C64A -141(2) . . . . ?
C7A C6A C67A C46A 148(2) . . . . ?
C5A C6A C67A C46A -8(3) . . . . ?
C12A C11A C68A C80A -6(3) . . . . ?
C10A C11A C68A C80A 138(3) . . . . ?
C12A C11A C68A C69A -146.4(17) . . . . ?
C10A C11A C68A C69A -2(2) . . . . ?
C80A C68A C69A C70A -149.0(19) . . . . ?
C11A C68A C69A C70A 0(2) . . . . ?
C80A C68A C69A C74A -6(3) . . . . ?
C11A C68A C69A C74A 142.5(19) . . . . ?
C68A C69A C70A C71A 147(2) . . . . ?
C74A C69A C70A C71A 2(3) . . . . ?
C68A C69A C70A C10A 3(2) . . . . ?
C74A C69A C70A C10A -142.5(19) . . . . ?
C9A C10A C70A C71A 1(4) . . . . ?
C11A C10A C70A C71A -150.5(19) . . . . ?
C9A C10A C70A C69A 147(3) . . . . ?
C11A C10A C70A C69A -4(3) . . . . ?
C69A C70A C71A C3A -149(2) . . . . ?
C10A C70A C71A C3A -7(3) . . . . ?
C69A C70A C71A C72A 5(4) . . . . ?
C10A C70A C71A C72A 147(2) . . . . ?
C4A C3A C71A C70A 9(3) . . . . ?
C2A C3A C71A C70A 147(2) . . . . ?
C4A C3A C71A C72A -145(2) . . . . ?
C2A C3A C71A C72A -7(4) . . . . ?
C40A C41A C72A C73A -7(3) . . . . ?
C42A C41A C72A C73A -139(3) . . . . ?
C40A C41A C72A C71A 140(2) . . . . ?
C42A C41A C72A C71A 9(4) . . . . ?
C70A C71A C72A C73A -8(4) . . . . ?
C3A C71A C72A C73A 145(2) . . . . ?
C70A C71A C72A C41A -153(3) . . . . ?
C3A C71A C72A C41A 0(4) . . . . ?
C41A C72A C73A C78A 1(3) . . . . ?
C71A C72A C73A C78A -146(2) . . . . ?
C41A C72A C73A C74A 152(2) . . . . ?
C71A C72A C73A C74A 5(4) . . . . ?
C72A C73A C74A C75A -151(2) . . . . ?
C78A C73A C74A C75A -3(3) . . . . ?
C72A C73A C74A C69A 2(3) . . . . ?
C78A C73A C74A C69A 150(2) . . . . ?
C70A C69A C74A C75A 148(2) . . . . ?
C68A C69A C74A C75A 9(3) . . . . ?
C70A C69A C74A C73A -5(3) . . . . ?
C68A C69A C74A C73A -144(2) . . . . ?
C73A C74A C75A C76A 8(4) . . . . ?
C69A C74A C75A C76A -145(2) . . . . ?
C73A C74A C75A C79A 144(2) . . . . ?
C69A C74A C75A C79A -9(3) . . . . ?
C74A C75A C76A C77A -7(4) . . . . ?
C79A C75A C76A C77A -151(3) . . . . ?
C74A C75A C76A C26A 146(2) . . . . ?
C79A C75A C76A C26A 2(3) . . . . ?
C27A C26A C76A C77A 9(4) . . . . ?
C25A C26A C76A C77A 149(2) . . . . ?
C27A C26A C76A C75A -144(2) . . . . ?
C25A C26A C76A C75A -4(3) . . . . ?
C75A C76A C77A C33A 147(2) . . . . ?
C26A C76A C77A C33A -4(4) . . . . ?
C75A C76A C77A C78A 1(4) . . . . ?
C26A C76A C77A C78A -150(2) . . . . ?
C32A C33A C77A C76A 0(4) . . . . ?
C34A C33A C77A C76A -143(3) . . . . ?
C32A C33A C77A C78A 148(2) . . . . ?
C34A C33A C77A C78A 4(3) . . . . ?
C72A C73A C78A C77A 149(2) . . . . ?
C74A C73A C78A C77A -3(4) . . . . ?
C72A C73A C78A C40A 5(3) . . . . ?
C74A C73A C78A C40A -147(2) . . . . ?
C76A C77A C78A C73A 3(4) . . . . ?
C33A C77A C78A C73A -145(2) . . . . ?
C76A C77A C78A C40A 141(3) . . . . ?
C33A C77A C78A C40A -7(3) . . . . ?
C39A C40A C78A C73A 145(3) . . . . ?
C41A C40A C78A C73A -8(3) . . . . ?
C39A C40A C78A C77A 3(5) . . . . ?
C41A C40A C78A C77A -151(3) . . . . ?
C24A C25A C79A C75A 140(3) . . . . ?
C26A C25A C79A C75A -4(3) . . . . ?
C24A C25A C79A C80A -3(4) . . . . ?
C26A C25A C79A C80A -147(2) . . . . ?
C74A C75A C79A C25A -143(3) . . . . ?
C76A C75A C79A C25A 1(3) . . . . ?
C74A C75A C79A C80A 6(3) . . . . ?
C76A C75A C79A C80A 150(2) . . . . ?
C11A C68A C80A C79A -137(3) . . . . ?
C69A C68A C80A C79A 4(4) . . . . ?
C11A C68A C80A C18A 10(4) . . . . ?
C69A C68A C80A C18A 150.9(18) . . . . ?
C25A C79A C80A C68A 142(3) . . . . ?
C75A C79A C80A C68A -3(4) . . . . ?
C25A C79A C80A C18A -9(3) . . . . ?
C75A C79A C80A C18A -154.1(18) . . . . ?
C19A C18A C80A C68A -142(2) . . . . ?
C17A C18A C80A C68A -6(3) . . . . ?
C19A C18A C80A C79A 15(3) . . . . ?
C17A C18A C80A C79A 150.2(18) . . . . ?
C4P N1P C1P C20P -179.4(13) . . . . ?
Ni1P N1P C1P C20P 3(2) . . . . ?
C4P N1P C1P C2P -2.7(13) . . . . ?
Ni1P N1P C1P C2P 179.8(8) . . . . ?
C20P C1P C2P C3P -179.4(14) . . . . ?
N1P C1P C2P C3P 3.9(15) . . . . ?
C20P C1P C2P C21P -2(2) . . . . ?
N1P C1P C2P C21P -178.4(13) . . . . ?
C1P C2P C3P C4P -3.2(15) . . . . ?
C21P C2P C3P C4P 179.2(14) . . . . ?
C1P C2P C3P C23P -178.6(12) . . . . ?
C21P C2P C3P C23P 4(3) . . . . ?
C1P N1P C4P C5P 177.9(12) . . . . ?
Ni1P N1P C4P C5P -4.7(17) . . . . ?
C1P N1P C4P C3P 0.9(13) . . . . ?
Ni1P N1P C4P C3P 178.3(8) . . . . ?
C2P C3P C4P C5P -175.4(13) . . . . ?
C23P C3P C4P C5P 0.5(19) . . . . ?
C2P C3P C4P N1P 1.6(14) . . . . ?
C23P C3P C4P N1P 177.5(11) . . . . ?
N1P C4P C5P C6P 1(2) . . . . ?
C3P C4P C5P C6P 177.9(12) . . . . ?
C4P C5P C6P N2P 2.8(19) . . . . ?
C4P C5P C6P C7P -177.2(12) . . . . ?
C9P N2P C6P C5P -178.0(11) . . . . ?
Ni1P N2P C6P C5P -3.5(15) . . . . ?
C9P N2P C6P C7P 2.1(12) . . . . ?
Ni1P N2P C6P C7P 176.6(7) . . . . ?
C5P C6P C7P C8P 177.8(11) . . . . ?
N2P C6P C7P C8P -2.3(13) . . . . ?
C5P C6P C7P C25P 3.9(19) . . . . ?
N2P C6P C7P C25P -176.1(10) . . . . ?
C6P C7P C8P C9P 1.4(13) . . . . ?
C25P C7P C8P C9P 175.2(11) . . . . ?
C6P C7P C8P C27P -176.9(13) . . . . ?
C25P C7P C8P C27P -3(2) . . . . ?
C6P N2P C9P C10P 179.5(11) . . . . ?
Ni1P N2P C9P C10P 5.0(17) . . . . ?
C6P N2P C9P C8P -1.2(12) . . . . ?
Ni1P N2P C9P C8P -175.6(8) . . . . ?
C7P C8P C9P N2P -0.2(14) . . . . ?
C27P C8P C9P N2P 178.2(12) . . . . ?
C7P C8P C9P C10P 179.2(11) . . . . ?
C27P C8P C9P C10P -2(2) . . . . ?
N2P C9P C10P C11P -2.7(19) . . . . ?
C8P C9P C10P C11P 178.0(12) . . . . ?
C9P C10P C11P N3P 0(2) . . . . ?
C9P C10P C11P C12P -177.5(11) . . . . ?
C14P N3P C11P C10P -177.0(12) . . . . ?
Ni1P N3P C11P C10P -0.5(18) . . . . ?
C14P N3P C11P C12P 1.2(12) . . . . ?
Ni1P N3P C11P C12P 177.7(7) . . . . ?
C10P C11P C12P C13P 176.7(13) . . . . ?
N3P C11P C12P C13P -1.4(14) . . . . ?
C10P C11P C12P C29P -1.6(19) . . . . ?
N3P C11P C12P C29P -179.7(11) . . . . ?
C11P C12P C13P C14P 1.0(14) . . . . ?
C29P C12P C13P C14P 179.1(12) . . . . ?
C11P C12P C13P C31P -178.4(12) . . . . ?
C29P C12P C13P C31P 0(2) . . . . ?
C11P N3P C14P C15P 178.6(11) . . . . ?
Ni1P N3P C14P C15P 2.1(16) . . . . ?
C11P N3P C14P C13P -0.6(12) . . . . ?
Ni1P N3P C14P C13P -177.1(7) . . . . ?
C12P C13P C14P C15P -179.4(12) . . . . ?
C31P C13P C14P C15P 0.0(19) . . . . ?
C12P C13P C14P N3P -0.3(14) . . . . ?
C31P C13P C14P N3P 179.1(10) . . . . ?
N3P C14P C15P C16P -2.1(19) . . . . ?
C13P C14P C15P C16P 176.9(11) . . . . ?
C14P C15P C16P N4P 1.2(19) . . . . ?
C14P C15P C16P C17P -175.3(13) . . . . ?
C19P N4P C16P C15P -177.9(11) . . . . ?
Ni1P N4P C16P C15P -0.3(17) . . . . ?
C19P N4P C16P C17P -1.0(13) . . . . ?
Ni1P N4P C16P C17P 176.7(8) . . . . ?
C15P C16P C17P C18P 179.1(12) . . . . ?
N4P C16P C17P C18P 2.2(14) . . . . ?
C15P C16P C17P C33P -3(2) . . . . ?
N4P C16P C17P C33P -179.4(12) . . . . ?
C16P C17P C18P C19P -2.4(14) . . . . ?
C33P C17P C18P C19P 179.3(13) . . . . ?
C16P C17P C18P C35P -173.4(14) . . . . ?
C33P C17P C18P C35P 8(2) . . . . ?
C16P N4P C19P C20P 178.7(11) . . . . ?
Ni1P N4P C19P C20P 1.1(17) . . . . ?
C16P N4P C19P C18P -0.6(13) . . . . ?
Ni1P N4P C19P C18P -178.2(9) . . . . ?
C17P C18P C19P N4P 2.0(15) . . . . ?
C35P C18P C19P N4P 172.9(14) . . . . ?
C17P C18P C19P C20P -177.3(12) . . . . ?
C35P C18P C19P C20P -6(2) . . . . ?
N1P C1P C20P C19P -3(2) . . . . ?
C2P C1P C20P C19P -178.7(12) . . . . ?
N4P C19P C20P C1P 0(2) . . . . ?
C18P C19P C20P C1P 179.5(14) . . . . ?
C3P C2P C21P C22P -93(2) . . . . ?
C1P C2P C21P C22P 90(2) . . . . ?
C2P C3P C23P C24P 88.9(19) . . . . ?
C4P C3P C23P C24P -85.9(17) . . . . ?
C8P C7P C25P C26P -95.5(16) . . . . ?
C6P C7P C25P C26P 77.2(16) . . . . ?
C7P C8P C27P C28P 97.9(15) . . . . ?
C9P C8P C27P C28P -80.1(16) . . . . ?
C13P C12P C29P C30P -102.1(17) . . . . ?
C11P C12P C29P C30P 75.9(16) . . . . ?
C12P C13P C31P C32P 98.9(18) . . . . ?
C14P C13P C31P C32P -80.3(16) . . . . ?
C18P C17P C33P C34P -104.0(17) . . . . ?
C16P C17P C33P C34P 78.0(18) . . . . ?
C17P C18P C35P C36P 91(2) . . . . ?
C19P C18P C35P C36P -78(2) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?

_refine_diff_density_max         2.307
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.207

