# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1CeNi
_database_code_depnum_ccdc_archive 'CCDC 2103374'
loop_
_audit_author_name
_audit_author_address
'Haruki Nagae'
;Osaka University
Japan
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_1CeNi               
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.7 prolat
RESPONSE: Due to the highly disordered Cy group
;
_vrf_PLAT215_1CeNi               
;
PROBLEM: Disordered C39       has ADP max/min Ratio .....        4.7 Note
RESPONSE: Due to the highly disordered Cy group
;
_vrf_PLAT220_1CeNi               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio
RESPONSE: Due to the highly disordered Cy group
;
_vrf_PLAT241_1CeNi               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C20 Check
RESPONSE: Due to the highly disordered Cy group
;
_vrf_PLAT242_1CeNi               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C19 Check
RESPONSE: Due to the highly disordered Cy group
;
_vrf_PLAT910_1CeNi               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Because of highly disordered acetate and solvent molecules, we performed SQUEEZE.
;
# Added during the CSD deposition process: Monday 16 August 2021 08:34 AM
# end Validation Reply Form


#==============================================================================
_chemical_name_common            1CeNi
_chemical_name_systematic        CeNiL(OAc)3
_chemical_formula_moiety         'C46 H45 Ce N6 Ni3 O10, H2 O'
_chemical_formula_sum            'C46 H47.90 Ce N6 Ni3 O11'
_chemical_formula_weight         1177.05
_chemical_melting_point          >573
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5388(15)
_cell_length_b                   17.266(3)
_cell_length_c                   18.085(2)
_cell_angle_alpha                63.591(8)
_cell_angle_beta                 80.604(13)
_cell_angle_gamma                87.018(14)
_cell_volume                     2355.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / Et2O'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99729
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku_XtaLAB_P200_007
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7301
_reflns_number_total             10809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3B,H3AA,H3AB} of C3, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  All O(H,H) groups, {H50A,H50B,H50C} of C49, {H52A,H52B,H52C} of C51
2. Others
 Fixed Sof: H17(0.5) H17A(0.5) H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5)
 H38C(0.5) H38D(0.5) H38A(0.5) H38B(0.5) H3B(0.5) H3AA(0.5) H3AB(0.5) H6BC(0.5)
 H6BD(0.5) H6AA(0.5) H6AB(0.5) C22(0.5) H23(0.5) C38(0.5) H39(0.5) H35A(0.5)
 H35(0.5) H33A(0.5) H33(0.5) C35(0.5) H36(0.5) C7(0.5) H7(0.5) C23(0.5)
 H24(0.5) C39(0.5) H40(0.5) C8(0.5) H8(0.5) C36(0.5) H37(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H1B(0.5) H1A(0.5)
3.a Free rotating group:
 O11(H11A,H11B)
3.b Ternary CH refined with riding coordinates:
 C17(H17), C17(H17A), C22(H23), C38(H39), C32(H33A), C32(H33), C7(H7),
 C23(H24), C39(H40), C8(H8), C1(H1B), C1(H1A)
3.c Secondary CH2 refined with riding coordinates:
 C33(H34A,H34B), C19(H19A,H19B), C18(H18A,H18B), C21(H22A,H22B), C21(H22C,
 H22D), C37(H38C,H38D), C37(H38A,H38B), C3(H3AA,H3AB), C6(H6BC,H6BD), C6(H6AA,
 H6AB), C20(H20A,H20B), C5(H5A,H5B), C2(H2A,H2B)
3.d Aromatic/amide H refined with riding coordinates:
 C27(H28), C13(H13), C16(H16), C24(H25), C31(H32), C44(H45), C28(H29),
 C47(H48), C43(H44), C40(H41), C12(H12), C9(H9), C3(H3B), C34(H35A), C34(H35),
 C35(H36), C36(H37), C4(H4)
3.e Idealised Me refined as rotating group:
 C49(H50A,H50B,H50C), C51(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce01 Ce 0.40735(4) 0.67887(2) 0.64686(2) 0.02070(11) Uani 1 1 d . . . . .
Ni3 Ni 0.40630(9) 0.48620(5) 0.83761(5) 0.02257(19) Uani 1 1 d . . . . .
Ni1 Ni 0.61480(9) 0.68507(5) 0.45441(5) 0.02333(19) Uani 1 1 d . . . . .
Ni2 Ni 0.21781(9) 0.86839(5) 0.64843(5) 0.02262(19) Uani 1 1 d . . . . .
O2 O 0.5076(5) 0.7590(3) 0.4920(3) 0.0270(10) Uani 1 1 d . . . . .
O4 O 0.2558(5) 0.7566(3) 0.7239(2) 0.0246(9) Uani 1 1 d . . . . .
O6 O 0.4675(5) 0.5212(3) 0.7237(3) 0.0285(10) Uani 1 1 d . . . . .
O3 O 0.3253(5) 0.8341(3) 0.5708(2) 0.0251(10) Uani 1 1 d . . . . .
O5 O 0.3302(5) 0.5965(3) 0.8037(3) 0.0260(10) Uani 1 1 d . . . . .
O7 O 0.6560(5) 0.6558(3) 0.7217(3) 0.0360(11) Uani 1 1 d . . . . .
O1 O 0.5638(5) 0.6058(3) 0.5656(3) 0.0286(10) Uani 1 1 d . . . . .
O8 O 0.6329(5) 0.7861(3) 0.6234(3) 0.0372(11) Uani 1 1 d . . . . .
O9 O 0.2165(5) 0.6619(4) 0.5577(3) 0.0446(13) Uani 1 1 d . . . . .
O10 O 0.1183(6) 0.6141(3) 0.6893(3) 0.0423(12) Uani 1 1 d . . . . .
O11 O -0.1390(7) 0.5319(4) 0.8230(3) 0.0496(14) Uani 1 1 d G . . . .
H11A H -0.219755 0.557936 0.799172 0.074 Uiso 1 1 d G U . . .
H11B H -0.056459 0.559706 0.787162 0.074 Uiso 1 1 d G U . . .
C26 C 0.2010(7) 0.7185(4) 0.8058(4) 0.0207(13) Uani 1 1 d . . . . .
N5 N 0.3355(7) 0.4541(3) 0.9493(3) 0.0327(13) Uani 1 1 d . . . . .
N3 N 0.1924(6) 0.9812(3) 0.5700(3) 0.0253(12) Uani 1 1 d . . . . .
N1 N 0.7220(7) 0.6069(4) 0.4216(3) 0.0325(13) Uani 1 1 d . . . . .
C31 C 0.2478(7) 0.6301(4) 0.8495(4) 0.0205(13) Uani 1 1 d . . . . .
C15 C 0.3838(7) 0.8845(4) 0.4919(4) 0.0235(13) Uani 1 1 d . . . . .
C49 C 0.7074(7) 0.7326(4) 0.6783(4) 0.0241(13) Uani 1 1 d . . . . .
N6 N 0.4931(8) 0.3776(4) 0.8694(4) 0.0428(16) Uani 1 1 d . . . . .
N4 N 0.1031(7) 0.8980(4) 0.7279(4) 0.0421(16) Uani 1 1 d . . . . .
C47 C 0.6020(7) 0.5237(4) 0.5998(4) 0.0246(14) Uani 1 1 d . . . . .
C30 C 0.2018(7) 0.5870(4) 0.9355(4) 0.0241(14) Uani 1 1 d . . . . .
C10 C 0.4795(7) 0.8417(4) 0.4479(4) 0.0251(14) Uani 1 1 d . . . . .
C28 C 0.0694(7) 0.7139(4) 0.9384(4) 0.0281(15) Uani 1 1 d . . . . .
H28 H 0.008408 0.741788 0.967972 0.034 Uiso 1 1 calc R U . . .
C51 C 0.1043(8) 0.6316(4) 0.6152(4) 0.0284(15) Uani 1 1 d . . . . .
C13 C 0.4218(8) 1.0190(4) 0.3644(4) 0.0324(16) Uani 1 1 d . . . . .
H13 H 0.407259 1.079656 0.336525 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8582(8) 0.7610(4) 0.6920(4) 0.0332(16) Uani 1 1 d . . . . .
H50A H 0.937686 0.777164 0.641629 0.050 Uiso 1 1 calc R U . . .
H50B H 0.897791 0.713572 0.739349 0.050 Uiso 1 1 calc R U . . .
H50C H 0.837909 0.811011 0.704012 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5547(7) 0.4777(4) 0.6885(4) 0.0271(14) Uani 1 1 d . . . . .
C46 C 0.6855(7) 0.4804(4) 0.5562(4) 0.0286(15) Uani 1 1 d . . . . .
N2 N 0.6647(8) 0.7673(4) 0.3454(4) 0.0458(17) Uani 1 1 d . . . . .
C27 C 0.1158(7) 0.7590(4) 0.8506(4) 0.0256(14) Uani 1 1 d . . . . .
C14 C 0.3578(7) 0.9725(4) 0.4508(4) 0.0259(14) Uani 1 1 d . . . . .
C16 C 0.2632(7) 1.0164(4) 0.4934(4) 0.0233(13) Uani 1 1 d . . . . .
H16 H 0.251713 1.076888 0.462248 0.028 Uiso 1 1 calc R U . . .
C52 C -0.0524(7) 0.6175(5) 0.5942(4) 0.0362(17) Uani 1 1 d . . . . .
H52A H -0.103283 0.673288 0.567443 0.054 Uiso 1 1 calc R U . . .
H52B H -0.121479 0.579532 0.645578 0.054 Uiso 1 1 calc R U . . .
H52C H -0.034281 0.590665 0.555976 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0717(8) 0.8487(4) 0.8078(4) 0.0330(16) Uani 1 1 d . . . . .
H25 H 0.014617 0.873627 0.841272 0.040 Uiso 1 1 calc R U . . .
C32 C 0.2524(8) 0.4973(4) 0.9824(4) 0.0302(15) Uani 1 1 d . . . . .
H32 H 0.220600 0.469987 1.041288 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3439(9) 0.3249(4) 1.0934(4) 0.0364(17) Uani 1 1 d . . . . .
H34A H 0.227386 0.325440 1.109075 0.044 Uiso 1 1 calc R U . . .
H34B H 0.393641 0.359749 1.114847 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7242(8) 0.3922(4) 0.5994(5) 0.0355(17) Uani 1 1 d . . . . .
H45 H 0.775346 0.362323 0.569257 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1132(7) 0.6293(4) 0.9806(4) 0.0287(15) Uani 1 1 d . . . . .
H29 H 0.084614 0.599181 1.039608 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7364(9) 0.5271(5) 0.4651(5) 0.0394(18) Uani 1 1 d . . . . .
H48 H 0.783798 0.494403 0.437100 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0915(9) 1.0304(5) 0.6075(4) 0.0417(19) Uani 1 1 d . . . . .
H17 H 0.176459 1.045744 0.631067 0.050 Uiso 0.5 1 calc R U P A -1
H17A H -0.011322 1.002799 0.611055 0.050 Uiso 0.5 1 calc R U P B 1
C43 C 0.6064(8) 0.3925(4) 0.7304(4) 0.0306(15) Uani 1 1 d . . . . .
C44 C 0.6876(7) 0.3502(4) 0.6848(4) 0.0313(15) Uani 1 1 d . . . . .
H44 H 0.717280 0.291804 0.713682 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0528(9) 1.1592(5) 0.6043(4) 0.0390(18) Uani 1 1 d . . . . .
H19A H 0.002487 1.213392 0.592408 0.047 Uiso 1 1 calc R U . . .
H19B H -0.152330 1.176236 0.580097 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5347(8) 0.8891(4) 0.3614(4) 0.0342(16) Uani 1 1 d . . . . .
C41 C 0.5680(10) 0.3468(5) 0.8206(5) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.601160 0.288662 0.846369 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0473(9) 1.1196(4) 0.5556(4) 0.0392(18) Uani 1 1 d . . . . .
H18A H -0.010881 1.119714 0.512488 0.047 Uiso 1 1 calc R U . . .
H18B H 0.145225 1.155448 0.526533 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0545(9) 1.0248(4) 0.7401(4) 0.0401(18) Uani 1 1 d . . . . .
H22A H -0.147458 0.993099 0.781738 0.048 Uiso 0.5 1 calc R U P C -1
H22B H 0.032180 1.023578 0.770923 0.048 Uiso 0.5 1 calc R U P C -1
H22C H -0.146952 0.986666 0.751547 0.048 Uiso 0.5 1 calc R U P D 1
H22D H -0.030803 1.017812 0.794543 0.048 Uiso 0.5 1 calc R U P D 1
C12 C 0.5028(8) 0.9786(5) 0.3212(4) 0.0379(17) Uani 1 1 d . . . . .
H12 H 0.538918 1.010757 0.263067 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6219(10) 0.8469(5) 0.3142(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.649771 0.880596 0.255597 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5170(12) 0.2355(5) 0.9989(5) 0.056(2) Uani 1 1 d . . . . .
H38C H 0.625074 0.252329 1.000480 0.067 Uiso 0.5 1 calc R U P E 1
H38D H 0.524488 0.200128 0.967971 0.067 Uiso 0.5 1 calc R U P E 1
H38A H 0.423889 0.211932 0.988759 0.067 Uiso 0.5 1 calc R U P F -1
H38B H 0.614723 0.217807 0.973195 0.067 Uiso 0.5 1 calc R U P F -1
C3 C 0.9449(11) 0.6544(6) 0.1988(5) 0.059(2) Uani 1 1 d . . . . .
H3B H 1.040731 0.641296 0.172129 0.071 Uiso 0.5 1 calc R U P G 1
H3AA H 1.049827 0.632640 0.185187 0.071 Uiso 0.5 1 calc R U P H -1
H3AB H 0.872085 0.644480 0.166321 0.071 Uiso 0.5 1 calc R U P H -1
C6 C 0.8087(14) 0.7851(6) 0.2005(5) 0.085(4) Uani 1 1 d . . . . .
H6BC H 0.740598 0.832745 0.169045 0.102 Uiso 0.5 1 calc R U P I 1
H6BD H 0.904052 0.809804 0.207599 0.102 Uiso 0.5 1 calc R U P I 1
H6AA H 0.711496 0.771824 0.184628 0.102 Uiso 0.5 1 calc R U P J -1
H6AB H 0.822226 0.848594 0.177657 0.102 Uiso 0.5 1 calc R U P J -1
C23 C 0.0001(17) 0.9783(9) 0.6837(8) 0.029(3) Uani 0.5 1 d . . P K -1
H23 H -0.096622 0.957758 0.672300 0.035 Uiso 0.5 1 calc R U P K -1
C39 C 0.4097(19) 0.3179(8) 0.9598(8) 0.028(3) Uani 0.5 1 d . . P L 1
H39 H 0.304520 0.297896 0.956268 0.033 Uiso 0.5 1 calc R U P L 1
C35 C 0.4000(16) 0.2332(6) 1.1327(5) 0.100(5) Uani 1 1 d . . . . .
H35A H 0.424021 0.209384 1.187930 0.120 Uiso 0.5 1 calc R U P L 1
H35 H 0.351480 0.195403 1.187639 0.120 Uiso 0.5 1 calc R U P L -1
C33 C 0.3855(15) 0.3637(6) 1.0013(5) 0.094(4) Uani 1 1 d . . . . .
H33A H 0.499324 0.378023 0.997748 0.112 Uiso 0.5 1 calc R U P L 1
H33 H 0.300181 0.333250 0.991754 0.112 Uiso 0.5 1 calc R U P L -1
C36 C 0.417(2) 0.1854(11) 1.0922(11) 0.047(4) Uani 0.5 1 d . . P L 1
H36 H 0.374494 0.128141 1.114919 0.057 Uiso 0.5 1 calc R U P L 1
C7 C 0.712(2) 0.7182(8) 0.2900(8) 0.033(3) Uani 0.5 1 d . . P M 1
H7 H 0.613064 0.698165 0.280222 0.040 Uiso 0.5 1 calc R U P M 1
C24 C 0.0883(17) 0.9958(8) 0.6965(8) 0.025(3) Uani 0.5 1 d . . P K 1
H24 H 0.186150 1.017786 0.705489 0.030 Uiso 0.5 1 calc R U P K 1
C40 C 0.5106(17) 0.3367(9) 0.9612(9) 0.030(3) Uani 0.5 1 d . . P L -1
H40 H 0.611584 0.359048 0.966747 0.036 Uiso 0.5 1 calc R U P L -1
C8 C 0.8041(17) 0.7377(10) 0.3006(9) 0.029(3) Uani 0.5 1 d . . P M -1
H8 H 0.904915 0.752349 0.313504 0.035 Uiso 0.5 1 calc R U P M -1
C20 C -0.0971(19) 1.1155(6) 0.6910(6) 0.156(8) Uani 1 1 d . . . . .
H20A H -0.214177 1.117910 0.702387 0.187 Uiso 1 1 calc R U . . .
H20B H -0.053932 1.150134 0.714747 0.187 Uiso 1 1 calc R U . . .
C37 C 0.516(2) 0.2022(10) 1.0935(9) 0.038(4) Uani 0.5 1 d . . P L -1
H37 H 0.591464 0.162540 1.122204 0.046 Uiso 0.5 1 calc R U P L -1
C4 C 0.856(2) 0.7242(10) 0.1550(9) 0.040(4) Uani 0.5 1 d . . P M 1
H4 H 0.826116 0.735027 0.102947 0.048 Uiso 0.5 1 calc R U P M 1
C5 C 0.961(2) 0.7432(11) 0.1702(9) 0.045(4) Uani 0.5 1 d . . P M -1
H5A H 0.982033 0.771070 0.108313 0.054 Uiso 0.5 1 calc R U P M -1
H5B H 1.054294 0.755181 0.189990 0.054 Uiso 0.5 1 calc R U P M -1
C1 C 0.7918(15) 0.6514(6) 0.3308(5) 0.082(4) Uani 1 1 d . . . . .
H1B H 0.883256 0.681944 0.335523 0.098 Uiso 0.5 1 calc R U P M 1
H1A H 0.691228 0.651202 0.309278 0.098 Uiso 0.5 1 calc R U P M -1
C2 C 0.8837(8) 0.5985(5) 0.2922(4) 0.0358(17) Uani 1 1 d . . . . .
H2A H 0.814781 0.550930 0.298451 0.043 Uiso 1 1 calc R U . . .
H2B H 0.974898 0.572492 0.321767 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce01 O2 2.528(4) . ?
Ce01 O4 2.513(4) . ?
Ce01 O6 2.516(4) . ?
Ce01 O3 2.531(4) . ?
Ce01 O5 2.530(4) . ?
Ce01 O7 2.620(4) . ?
Ce01 O1 2.525(4) . ?
Ce01 O8 2.592(4) . ?
Ce01 O9 2.582(5) . ?
Ce01 O10 2.615(5) . ?
Ce01 C49 2.991(6) . ?
Ce01 C51 2.968(7) . ?
Ni3 O6 1.860(4) . ?
Ni3 O5 1.840(4) . ?
Ni3 N5 1.842(5) . ?
Ni3 N6 1.852(6) . ?
Ni1 O2 1.837(4) . ?
Ni1 O1 1.853(4) . ?
Ni1 N1 1.849(5) . ?
Ni1 N2 1.839(6) . ?
Ni2 O4 1.852(4) . ?
Ni2 O3 1.852(4) . ?
Ni2 N3 1.858(5) . ?
Ni2 N4 1.851(5) . ?
O2 C10 1.322(7) . ?
O4 C26 1.336(7) . ?
O6 C42 1.316(7) . ?
O3 C15 1.323(7) . ?
O5 C31 1.308(7) . ?
O7 C49 1.261(7) . ?
O1 C47 1.316(7) . ?
O8 C49 1.255(7) . ?
O9 C51 1.231(8) . ?
O10 C51 1.260(8) . ?
O11 H11A 0.8700 . ?
O11 H11B 0.8698 . ?
C26 C31 1.443(8) . ?
C26 C27 1.390(9) . ?
N5 C32 1.273(8) . ?
N5 C33 1.502(9) . ?
N3 C16 1.292(8) . ?
N3 C17 1.473(8) . ?
N1 C48 1.257(9) . ?
N1 C1 1.499(10) . ?
C31 C30 1.388(8) . ?
C15 C10 1.446(9) . ?
C15 C14 1.389(9) . ?
C49 C50 1.496(9) . ?
N6 C41 1.291(9) . ?
N6 C39 1.562(15) . ?
N6 C40 1.518(15) . ?
N4 C25 1.300(8) . ?
N4 C23 1.566(14) . ?
N4 C24 1.530(13) . ?
C47 C42 1.435(9) . ?
C47 C46 1.405(9) . ?
C30 C32 1.479(9) . ?
C30 C29 1.430(9) . ?
C10 C11 1.414(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.418(9) . ?
C28 C29 1.378(9) . ?
C51 C52 1.508(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(9) . ?
C13 C12 1.353(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C42 C43 1.409(9) . ?
C46 C45 1.419(9) . ?
C46 C48 1.475(10) . ?
N2 C9 1.291(9) . ?
N2 C7 1.574(14) . ?
N2 C8 1.525(14) . ?
C27 C25 1.452(9) . ?
C14 C16 1.439(9) . ?
C16 H16 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(11) . ?
C34 C33 1.479(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.370(10) . ?
C29 H29 0.9500 . ?
C48 H48 0.9500 . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.470(9) . ?
C17 C23 1.392(16) . ?
C17 C24 1.443(14) . ?
C43 C44 1.411(9) . ?
C43 C41 1.449(10) . ?
C44 H44 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.483(9) . ?
C19 C20 1.398(11) . ?
C11 C12 1.418(10) . ?
C11 C9 1.450(10) . ?
C41 H41 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.563(15) . ?
C22 C24 1.527(14) . ?
C22 C20 1.478(11) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.595(13) . ?
C38 C36 1.62(2) . ?
C38 C40 1.569(15) . ?
C38 C37 1.541(17) . ?
C3 H3B 0.9500 . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4 1.381(18) . ?
C3 C5 1.389(18) . ?
C3 C2 1.540(11) . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C7 1.623(16) . ?
C6 C8 1.616(16) . ?
C6 C4 1.602(16) . ?
C6 C5 1.594(17) . ?
C23 H23 1.0000 . ?
C23 C24 0.926(16) . ?
C39 H39 1.0000 . ?
C39 C33 1.302(16) . ?
C39 C40 0.945(17) . ?
C35 H35A 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.31(2) . ?
C35 C37 1.349(18) . ?
C33 H33A 1.0000 . ?
C33 H33 1.0000 . ?
C33 C40 1.373(17) . ?
C36 H36 0.9500 . ?
C36 C37 0.92(2) . ?
C7 H7 1.0000 . ?
C7 C8 0.949(18) . ?
C7 C1 1.290(18) . ?
C24 H24 1.0000 . ?
C40 H40 1.0000 . ?
C8 H8 1.0000 . ?
C8 C1 1.343(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C37 H37 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.09(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1B 1.0000 . ?
C1 H1A 1.0000 . ?
C1 C2 1.500(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ce01 O3 62.29(13) . . ?
O2 Ce01 O5 175.36(13) . . ?
O2 Ce01 O7 106.14(14) . . ?
O2 Ce01 O8 71.18(14) . . ?
O2 Ce01 O9 67.69(14) . . ?
O2 Ce01 O10 116.37(14) . . ?
O2 Ce01 C49 88.40(15) . . ?
O2 Ce01 C51 91.50(17) . . ?
O4 Ce01 O2 120.42(13) . . ?
O4 Ce01 O6 120.41(13) . . ?
O4 Ce01 O3 58.44(13) . . ?
O4 Ce01 O5 61.77(13) . . ?
O4 Ce01 O7 94.04(14) . . ?
O4 Ce01 O1 177.99(14) . . ?
O4 Ce01 O8 82.66(15) . . ?
O4 Ce01 O9 106.12(15) . . ?
O4 Ce01 O10 74.97(15) . . ?
O4 Ce01 C49 88.33(15) . . ?
O4 Ce01 C51 89.91(16) . . ?
O6 Ce01 O2 119.15(13) . . ?
O6 Ce01 O3 175.66(14) . . ?
O6 Ce01 O5 58.71(13) . . ?
O6 Ce01 O7 68.15(14) . . ?
O6 Ce01 O1 61.42(14) . . ?
O6 Ce01 O8 115.47(14) . . ?
O6 Ce01 O9 96.96(16) . . ?
O6 Ce01 O10 80.83(15) . . ?
O6 Ce01 C49 91.87(16) . . ?
O6 Ce01 C51 90.01(16) . . ?
O3 Ce01 O7 115.77(14) . . ?
O3 Ce01 O8 68.81(13) . . ?
O3 Ce01 O9 79.72(16) . . ?
O3 Ce01 O10 94.86(15) . . ?
O3 Ce01 C49 92.27(15) . . ?
O3 Ce01 C51 85.83(15) . . ?
O5 Ce01 O3 120.18(13) . . ?
O5 Ce01 O7 69.33(14) . . ?
O5 Ce01 O8 105.68(14) . . ?
O5 Ce01 O9 116.17(14) . . ?
O5 Ce01 O10 67.87(14) . . ?
O5 Ce01 C49 87.58(15) . . ?
O5 Ce01 C51 92.60(17) . . ?
O7 Ce01 C49 24.87(15) . . ?
O7 Ce01 C51 156.61(16) . . ?
O1 Ce01 O2 57.73(14) . . ?
O1 Ce01 O3 119.80(14) . . ?
O1 Ce01 O5 120.01(14) . . ?
O1 Ce01 O7 85.91(15) . . ?
O1 Ce01 O8 95.81(15) . . ?
O1 Ce01 O9 74.10(15) . . ?
O1 Ce01 O10 106.44(16) . . ?
O1 Ce01 C49 90.79(15) . . ?
O1 Ce01 C51 90.92(16) . . ?
O8 Ce01 O7 49.54(13) . . ?
O8 Ce01 O10 157.12(16) . . ?
O8 Ce01 C49 24.67(15) . . ?
O8 Ce01 C51 153.75(15) . . ?
O9 Ce01 O7 159.33(16) . . ?
O9 Ce01 O8 136.41(15) . . ?
O9 Ce01 O10 49.40(14) . . ?
O9 Ce01 C49 155.88(16) . . ?
O9 Ce01 C51 24.38(16) . . ?
O10 Ce01 O7 135.86(14) . . ?
O10 Ce01 C49 154.69(16) . . ?
O10 Ce01 C51 25.07(16) . . ?
C51 Ce01 C49 177.91(16) . . ?
O6 Ni3 Ce01 41.93(13) . . ?
O5 Ni3 Ce01 42.19(13) . . ?
O5 Ni3 O6 83.92(18) . . ?
O5 Ni3 N5 94.0(2) . . ?
O5 Ni3 N6 177.1(3) . . ?
N5 Ni3 Ce01 136.11(17) . . ?
N5 Ni3 O6 177.0(2) . . ?
N5 Ni3 N6 87.5(2) . . ?
N6 Ni3 Ce01 136.21(19) . . ?
N6 Ni3 O6 94.7(2) . . ?
O2 Ni1 O1 82.74(19) . . ?
O2 Ni1 N1 177.4(2) . . ?
O2 Ni1 N2 95.2(2) . . ?
N1 Ni1 O1 94.7(2) . . ?
N2 Ni1 O1 177.7(2) . . ?
N2 Ni1 N1 87.4(3) . . ?
O4 Ni2 O3 83.35(18) . . ?
O4 Ni2 N3 176.6(2) . . ?
O3 Ni2 N3 94.5(2) . . ?
N4 Ni2 O4 95.0(2) . . ?
N4 Ni2 O3 177.0(2) . . ?
N4 Ni2 N3 87.3(2) . . ?
Ni1 O2 Ce01 109.99(19) . . ?
C10 O2 Ce01 122.1(4) . . ?
C10 O2 Ni1 127.9(4) . . ?
Ni2 O4 Ce01 109.46(18) . . ?
C26 O4 Ce01 123.5(3) . . ?
C26 O4 Ni2 126.8(4) . . ?
Ni3 O6 Ce01 108.47(18) . . ?
C42 O6 Ce01 123.7(4) . . ?
C42 O6 Ni3 126.6(4) . . ?
Ni2 O3 Ce01 108.75(18) . . ?
C15 O3 Ce01 122.5(4) . . ?
C15 O3 Ni2 127.1(4) . . ?
Ni3 O5 Ce01 108.57(18) . . ?
C31 O5 Ce01 123.2(3) . . ?
C31 O5 Ni3 128.2(4) . . ?
C49 O7 Ce01 94.2(3) . . ?
Ni1 O1 Ce01 109.54(19) . . ?
C47 O1 Ce01 123.4(4) . . ?
C47 O1 Ni1 127.0(4) . . ?
C49 O8 Ce01 95.7(4) . . ?
C51 O9 Ce01 95.7(4) . . ?
C51 O10 Ce01 93.4(4) . . ?
H11A O11 H11B 104.5 . . ?
O4 C26 C31 114.9(5) . . ?
O4 C26 C27 125.3(5) . . ?
C27 C26 C31 119.6(5) . . ?
C32 N5 Ni3 128.2(4) . . ?
C32 N5 C33 121.5(6) . . ?
C33 N5 Ni3 110.3(5) . . ?
C16 N3 Ni2 125.6(4) . . ?
C16 N3 C17 122.5(5) . . ?
C17 N3 Ni2 111.7(4) . . ?
C48 N1 Ni1 127.9(5) . . ?
C48 N1 C1 121.9(6) . . ?
C1 N1 Ni1 110.2(5) . . ?
O5 C31 C26 116.4(5) . . ?
O5 C31 C30 125.0(5) . . ?
C30 C31 C26 118.5(6) . . ?
O3 C15 C10 115.5(5) . . ?
O3 C15 C14 124.5(6) . . ?
C14 C15 C10 119.9(5) . . ?
O7 C49 Ce01 60.9(3) . . ?
O7 C49 C50 120.3(5) . . ?
O8 C49 Ce01 59.6(3) . . ?
O8 C49 O7 120.5(6) . . ?
O8 C49 C50 119.2(6) . . ?
C50 C49 Ce01 178.7(5) . . ?
C41 N6 Ni3 126.9(5) . . ?
C41 N6 C39 122.2(7) . . ?
C41 N6 C40 120.1(7) . . ?
C39 N6 Ni3 107.7(6) . . ?
C40 N6 Ni3 110.8(6) . . ?
C40 N6 C39 35.7(6) . . ?
C25 N4 Ni2 126.5(5) . . ?
C25 N4 C23 121.3(7) . . ?
C25 N4 C24 118.4(7) . . ?
C23 N4 Ni2 109.2(6) . . ?
C24 N4 Ni2 112.7(6) . . ?
C24 N4 C23 34.8(6) . . ?
O1 C47 C42 115.6(5) . . ?
O1 C47 C46 125.0(6) . . ?
C46 C47 C42 119.4(5) . . ?
C31 C30 C32 119.8(6) . . ?
C31 C30 C29 121.2(6) . . ?
C29 C30 C32 118.9(5) . . ?
O2 C10 C15 116.9(5) . . ?
O2 C10 C11 123.9(6) . . ?
C11 C10 C15 119.2(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.7(6) . . ?
O9 C51 Ce01 60.0(3) . . ?
O9 C51 O10 121.3(6) . . ?
O9 C51 C52 118.0(6) . . ?
O10 C51 Ce01 61.6(3) . . ?
O10 C51 C52 120.7(6) . . ?
C52 C51 Ce01 174.0(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C42 C47 115.6(5) . . ?
O6 C42 C43 125.8(6) . . ?
C43 C42 C47 118.6(6) . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 C48 120.0(6) . . ?
C45 C46 C48 119.5(6) . . ?
C9 N2 Ni1 127.0(5) . . ?
C9 N2 C7 122.2(7) . . ?
C9 N2 C8 121.0(8) . . ?
C7 N2 Ni1 107.4(6) . . ?
C8 N2 Ni1 109.8(6) . . ?
C8 N2 C7 35.6(7) . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 C25 120.3(6) . . ?
C28 C27 C25 118.7(6) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 C16 120.9(6) . . ?
C13 C14 C16 120.0(6) . . ?
N3 C16 C14 126.2(6) . . ?
N3 C16 H16 116.9 . . ?
C14 C16 H16 116.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C25 C27 125.9(6) . . ?
N4 C25 H25 117.0 . . ?
C27 C25 H25 117.0 . . ?
N5 C32 C30 124.5(6) . . ?
N5 C32 H32 117.7 . . ?
C30 C32 H32 117.7 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
C44 C45 H45 120.1 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.8(6) . . ?
C28 C29 H29 120.1 . . ?
N1 C48 C46 125.1(6) . . ?
N1 C48 H48 117.5 . . ?
C46 C48 H48 117.5 . . ?
N3 C17 H17 96.6 . . ?
N3 C17 H17A 95.9 . . ?
H17 C17 H17A 154.4 . . ?
C18 C17 N3 120.9(6) . . ?
C18 C17 H17 96.6 . . ?
C18 C17 H17A 95.9 . . ?
C23 C17 N3 113.4(8) . . ?
C23 C17 H17 96.6 . . ?
C23 C17 H17A 57.8 . . ?
C23 C17 C18 121.7(8) . . ?
C23 C17 C24 38.1(7) . . ?
C24 C17 N3 113.0(7) . . ?
C24 C17 H17 58.6 . . ?
C24 C17 H17A 95.9 . . ?
C24 C17 C18 122.9(7) . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 C41 119.5(6) . . ?
C44 C43 C41 120.1(6) . . ?
C45 C44 C43 121.0(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
H19A C19 H19B 106.6 . . ?
C18 C19 H19A 106.7 . . ?
C18 C19 H19B 106.7 . . ?
C20 C19 H19A 106.7 . . ?
C20 C19 H19B 106.7 . . ?
C20 C19 C18 122.6(6) . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 C9 120.6(6) . . ?
C12 C11 C9 120.4(6) . . ?
N6 C41 C43 126.2(6) . . ?
N6 C41 H41 116.9 . . ?
C43 C41 H41 116.9 . . ?
C17 C18 C19 113.3(6) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
H22A C22 H22B 107.9 . . ?
H22A C22 H22C 35.5 . . ?
H22A C22 H22D 74.5 . . ?
H22B C22 H22C 134.9 . . ?
H22B C22 H22D 36.0 . . ?
H22C C22 H22D 107.7 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C23 C22 H22C 77.3 . . ?
C23 C22 H22D 134.3 . . ?
C24 C22 H22A 132.7 . . ?
C24 C22 H22B 76.5 . . ?
C24 C22 H22C 108.9 . . ?
C24 C22 H22D 108.9 . . ?
C24 C22 C23 34.8(6) . . ?
C20 C22 H22A 109.2 . . ?
C20 C22 H22B 109.2 . . ?
C20 C22 H22C 108.9 . . ?
C20 C22 H22D 108.9 . . ?
C20 C22 C23 112.1(8) . . ?
C20 C22 C24 113.5(7) . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C9 C11 125.3(7) . . ?
N2 C9 H9 117.3 . . ?
C11 C9 H9 117.3 . . ?
H38C C38 H38D 109.4 . . ?
H38C C38 H38A 165.5 . . ?
H38C C38 H38B 56.8 . . ?
H38D C38 H38A 56.0 . . ?
H38D C38 H38B 52.6 . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38C 111.7 . . ?
C39 C38 H38D 111.7 . . ?
C39 C38 H38A 76.4 . . ?
C39 C38 H38B 130.2 . . ?
C39 C38 C36 100.6(9) . . ?
C36 C38 H38C 111.7 . . ?
C36 C38 H38D 111.7 . . ?
C36 C38 H38A 77.4 . . ?
C36 C38 H38B 129.2 . . ?
C40 C38 H38C 76.9 . . ?
C40 C38 H38D 126.9 . . ?
C40 C38 H38A 110.4 . . ?
C40 C38 H38B 110.4 . . ?
C40 C38 C39 34.7(6) . . ?
C40 C38 C36 114.1(9) . . ?
C37 C38 H38C 78.1 . . ?
C37 C38 H38D 126.7 . . ?
C37 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
C37 C38 C39 113.6(9) . . ?
C37 C38 C36 33.6(7) . . ?
C37 C38 C40 106.4(9) . . ?
H3B C3 H3AA 14.0 . . ?
H3B C3 H3AB 97.4 . . ?
H3AA C3 H3AB 107.1 . . ?
C4 C3 H3B 121.0 . . ?
C4 C3 H3AA 134.1 . . ?
C4 C3 H3AB 64.1 . . ?
C4 C3 C5 46.2(9) . . ?
C4 C3 C2 118.0(9) . . ?
C5 C3 H3B 102.1 . . ?
C5 C3 H3AA 107.7 . . ?
C5 C3 H3AB 107.7 . . ?
C5 C3 C2 118.4(8) . . ?
C2 C3 H3B 121.0 . . ?
C2 C3 H3AA 107.7 . . ?
C2 C3 H3AB 107.7 . . ?
H6BC C6 H6BD 109.2 . . ?
H6BC C6 H6AA 60.3 . . ?
H6BC C6 H6AB 49.2 . . ?
H6BD C6 H6AA 168.9 . . ?
H6BD C6 H6AB 60.1 . . ?
H6AA C6 H6AB 109.3 . . ?
C7 C6 H6BC 111.3 . . ?
C7 C6 H6BD 111.3 . . ?
C7 C6 H6AA 77.5 . . ?
C7 C6 H6AB 128.4 . . ?
C8 C6 H6BC 126.7 . . ?
C8 C6 H6BD 77.3 . . ?
C8 C6 H6AA 111.5 . . ?
C8 C6 H6AB 111.5 . . ?
C8 C6 C7 34.1(7) . . ?
C4 C6 H6BC 111.3 . . ?
C4 C6 H6BD 111.3 . . ?
C4 C6 H6AA 71.9 . . ?
C4 C6 H6AB 129.1 . . ?
C4 C6 C7 102.1(9) . . ?
C4 C6 C8 114.7(9) . . ?
C5 C6 H6BC 131.7 . . ?
C5 C6 H6BD 72.0 . . ?
C5 C6 H6AA 111.5 . . ?
C5 C6 H6AB 111.5 . . ?
C5 C6 C7 112.5(9) . . ?
C5 C6 C8 101.2(9) . . ?
C5 C6 C4 39.7(8) . . ?
N4 C23 H23 108.4 . . ?
C17 C23 N4 106.1(9) . . ?
C17 C23 C22 114.0(10) . . ?
C17 C23 H23 108.4 . . ?
C22 C23 N4 111.5(9) . . ?
C22 C23 H23 108.4 . . ?
C24 C23 N4 70.5(11) . . ?
C24 C23 C17 73.9(13) . . ?
C24 C23 C22 70.5(12) . . ?
C24 C23 H23 177.7 . . ?
N6 C39 C38 108.2(9) . . ?
N6 C39 H39 108.6 . . ?
C38 C39 H39 108.6 . . ?
C33 C39 N6 108.0(11) . . ?
C33 C39 C38 114.7(10) . . ?
C33 C39 H39 108.6 . . ?
C40 C39 N6 69.6(13) . . ?
C40 C39 C38 71.1(12) . . ?
C40 C39 H39 177.8 . . ?
C40 C39 C33 73.4(14) . . ?
C34 C35 H35A 119.2 . . ?
C34 C35 H35 118.4 . . ?
H35A C35 H35 41.8 . . ?
C36 C35 C34 121.5(11) . . ?
C36 C35 H35A 119.2 . . ?
C36 C35 H35 104.6 . . ?
C36 C35 C37 40.3(9) . . ?
C37 C35 C34 123.2(10) . . ?
C37 C35 H35A 102.8 . . ?
C37 C35 H35 118.4 . . ?
N5 C33 H33A 97.2 . . ?
N5 C33 H33 96.5 . . ?
C34 C33 N5 119.7(7) . . ?
C34 C33 H33A 97.2 . . ?
C34 C33 H33 96.5 . . ?
C39 C33 N5 112.6(8) . . ?
C39 C33 C34 123.0(9) . . ?
C39 C33 H33A 97.2 . . ?
C39 C33 H33 55.3 . . ?
C39 C33 C40 41.3(8) . . ?
H33A C33 H33 152.4 . . ?
C40 C33 N5 113.7(8) . . ?
C40 C33 C34 122.8(9) . . ?
C40 C33 H33A 56.0 . . ?
C40 C33 H33 96.5 . . ?
C38 C36 H36 123.9 . . ?
C35 C36 C38 112.2(13) . . ?
C35 C36 H36 123.9 . . ?
C37 C36 C38 68.3(17) . . ?
C37 C36 C35 71.9(18) . . ?
C37 C36 H36 127.6 . . ?
N2 C7 C6 108.7(9) . . ?
N2 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C8 C7 N2 69.4(12) . . ?
C8 C7 C6 72.6(13) . . ?
C8 C7 H7 178.0 . . ?
C8 C7 C1 71.9(16) . . ?
C1 C7 N2 108.2(11) . . ?
C1 C7 C6 113.9(12) . . ?
C1 C7 H7 108.7 . . ?
N4 C24 H24 107.5 . . ?
C17 C24 N4 105.4(9) . . ?
C17 C24 C22 113.2(9) . . ?
C17 C24 H24 107.5 . . ?
C22 C24 N4 115.5(9) . . ?
C22 C24 H24 107.5 . . ?
C23 C24 N4 74.7(13) . . ?
C23 C24 C17 68.0(13) . . ?
C23 C24 C22 74.7(13) . . ?
C23 C24 H24 175.4 . . ?
N6 C40 C38 111.9(9) . . ?
N6 C40 H40 108.6 . . ?
C38 C40 H40 108.6 . . ?
C39 C40 N6 74.7(12) . . ?
C39 C40 C38 74.2(12) . . ?
C39 C40 C33 65.3(13) . . ?
C39 C40 H40 173.9 . . ?
C33 C40 N6 106.8(10) . . ?
C33 C40 C38 112.2(11) . . ?
C33 C40 H40 108.6 . . ?
N2 C8 C6 111.5(9) . . ?
N2 C8 H8 108.6 . . ?
C6 C8 H8 108.6 . . ?
C7 C8 N2 75.0(12) . . ?
C7 C8 C6 73.3(13) . . ?
C7 C8 H8 174.4 . . ?
C7 C8 C1 65.9(14) . . ?
C1 C8 N2 108.2(11) . . ?
C1 C8 C6 111.3(11) . . ?
C1 C8 H8 108.6 . . ?
C19 C20 C22 122.2(7) . . ?
C19 C20 H20A 106.8 . . ?
C19 C20 H20B 106.8 . . ?
C22 C20 H20A 106.8 . . ?
C22 C20 H20B 106.8 . . ?
H20A C20 H20B 106.6 . . ?
C38 C37 H37 122.3 . . ?
C35 C37 C38 115.4(11) . . ?
C35 C37 H37 122.3 . . ?
C36 C37 C38 78.2(18) . . ?
C36 C37 C35 67.8(17) . . ?
C36 C37 H37 123.0 . . ?
C3 C4 C6 113.3(11) . . ?
C3 C4 H4 123.3 . . ?
C6 C4 H4 123.3 . . ?
C5 C4 C3 67.3(13) . . ?
C5 C4 C6 69.8(12) . . ?
C5 C4 H4 131.7 . . ?
C3 C5 C6 113.3(12) . . ?
C3 C5 H5A 108.9 . . ?
C3 C5 H5B 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 C3 66.5(13) . . ?
C4 C5 C6 70.5(12) . . ?
C4 C5 H5A 77.9 . . ?
C4 C5 H5B 173.9 . . ?
H5A C5 H5B 107.7 . . ?
N1 C1 H1B 98.5 . . ?
N1 C1 H1A 95.8 . . ?
N1 C1 C2 118.3(7) . . ?
C7 C1 N1 111.8(9) . . ?
C7 C1 C8 42.2(8) . . ?
C7 C1 H1B 98.5 . . ?
C7 C1 H1A 53.6 . . ?
C7 C1 C2 123.5(9) . . ?
C8 C1 N1 113.4(8) . . ?
C8 C1 H1B 56.3 . . ?
C8 C1 H1A 95.8 . . ?
C8 C1 C2 125.3(9) . . ?
H1B C1 H1A 151.9 . . ?
C2 C1 H1B 98.5 . . ?
C2 C1 H1A 95.8 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(6) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

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
Ce01 Ni3 O6 C42 167.9(6) . . . . ?
Ce01 Ni3 O5 C31 179.2(6) . . . . ?
Ce01 Ni3 N5 C32 7.4(8) . . . . ?
Ce01 Ni3 N5 C33 -174.4(6) . . . . ?
Ce01 Ni3 N6 C41 -6.8(9) . . . . ?
Ce01 Ni3 N6 C39 -166.3(6) . . . . ?
Ce01 Ni3 N6 C40 156.0(6) . . . . ?
Ce01 O2 C10 C15 -1.8(7) . . . . ?
Ce01 O2 C10 C11 179.3(5) . . . . ?
Ce01 O4 C26 C31 5.6(7) . . . . ?
Ce01 O4 C26 C27 -179.5(4) . . . . ?
Ce01 O6 C42 C47 -6.2(8) . . . . ?
Ce01 O6 C42 C43 172.5(5) . . . . ?
Ce01 O3 C15 C10 9.0(7) . . . . ?
Ce01 O3 C15 C14 -171.6(5) . . . . ?
Ce01 O5 C31 C26 0.1(7) . . . . ?
Ce01 O5 C31 C30 179.4(4) . . . . ?
Ce01 O7 C49 O8 0.8(6) . . . . ?
Ce01 O7 C49 C50 -179.3(5) . . . . ?
Ce01 O1 C47 C42 -2.7(7) . . . . ?
Ce01 O1 C47 C46 178.4(5) . . . . ?
Ce01 O8 C49 O7 -0.8(6) . . . . ?
Ce01 O8 C49 C50 179.3(5) . . . . ?
Ce01 O9 C51 O10 -5.2(7) . . . . ?
Ce01 O9 C51 C52 173.6(5) . . . . ?
Ce01 O10 C51 O9 5.1(7) . . . . ?
Ce01 O10 C51 C52 -173.6(5) . . . . ?
Ni3 O6 C42 C47 -172.4(4) . . . . ?
Ni3 O6 C42 C43 6.3(9) . . . . ?
Ni3 O5 C31 C26 -178.9(4) . . . . ?
Ni3 O5 C31 C30 0.4(8) . . . . ?
Ni3 N5 C32 C30 -3.4(10) . . . . ?
Ni3 N5 C33 C34 178.9(9) . . . . ?
Ni3 N5 C33 C39 -24.7(14) . . . . ?
Ni3 N5 C33 C40 20.3(14) . . . . ?
Ni3 N6 C41 C43 3.0(13) . . . . ?
Ni3 N6 C39 C38 -162.2(7) . . . . ?
Ni3 N6 C39 C33 -37.5(12) . . . . ?
Ni3 N6 C39 C40 -101.2(12) . . . . ?
Ni3 N6 C40 C38 157.1(8) . . . . ?
Ni3 N6 C40 C39 91.6(12) . . . . ?
Ni3 N6 C40 C33 33.9(12) . . . . ?
Ni1 O2 C10 C15 176.5(4) . . . . ?
Ni1 O2 C10 C11 -2.3(9) . . . . ?
Ni1 O1 C47 C42 176.7(4) . . . . ?
Ni1 O1 C47 C46 -2.3(9) . . . . ?
Ni1 N1 C48 C46 -7.9(11) . . . . ?
Ni1 N1 C1 C7 -27.1(14) . . . . ?
Ni1 N1 C1 C8 18.8(13) . . . . ?
Ni1 N1 C1 C2 -179.9(8) . . . . ?
Ni1 N2 C9 C11 5.0(14) . . . . ?
Ni1 N2 C7 C6 -162.2(9) . . . . ?
Ni1 N2 C7 C8 -99.9(12) . . . . ?
Ni1 N2 C7 C1 -38.2(14) . . . . ?
Ni1 N2 C8 C6 157.3(8) . . . . ?
Ni1 N2 C8 C7 92.5(12) . . . . ?
Ni1 N2 C8 C1 34.7(13) . . . . ?
Ni2 O4 C26 C31 179.1(4) . . . . ?
Ni2 O4 C26 C27 -5.9(8) . . . . ?
Ni2 O3 C15 C10 172.6(4) . . . . ?
Ni2 O3 C15 C14 -8.0(9) . . . . ?
Ni2 N3 C16 C14 9.0(9) . . . . ?
Ni2 N3 C17 C18 -176.1(6) . . . . ?
Ni2 N3 C17 C23 -18.2(10) . . . . ?
Ni2 N3 C17 C24 23.4(10) . . . . ?
Ni2 N4 C25 C27 -2.4(11) . . . . ?
Ni2 N4 C23 C17 -36.5(11) . . . . ?
Ni2 N4 C23 C22 -161.2(7) . . . . ?
Ni2 N4 C23 C24 -102.5(12) . . . . ?
Ni2 N4 C24 C17 29.9(11) . . . . ?
Ni2 N4 C24 C22 155.5(8) . . . . ?
Ni2 N4 C24 C23 91.3(12) . . . . ?
O2 Ni1 O1 Ce01 0.41(19) . . . . ?
O2 Ni1 O1 C47 -179.0(5) . . . . ?
O2 Ni1 N2 C9 -3.3(8) . . . . ?
O2 Ni1 N2 C7 -162.5(8) . . . . ?
O2 Ni1 N2 C8 159.9(7) . . . . ?
O2 C10 C11 C12 -177.4(6) . . . . ?
O2 C10 C11 C9 2.9(11) . . . . ?
O4 Ni2 O3 Ce01 -0.36(19) . . . . ?
O4 Ni2 O3 C15 -165.8(5) . . . . ?
O4 Ni2 N4 C25 0.4(7) . . . . ?
O4 Ni2 N4 C23 -160.3(7) . . . . ?
O4 Ni2 N4 C24 162.6(7) . . . . ?
O4 C26 C31 O5 -3.5(7) . . . . ?
O4 C26 C31 C30 177.1(5) . . . . ?
O4 C26 C27 C28 -176.8(6) . . . . ?
O4 C26 C27 C25 3.6(10) . . . . ?
O6 Ni3 O5 Ce01 -4.77(19) . . . . ?
O6 Ni3 O5 C31 174.4(5) . . . . ?
O6 Ni3 N6 C41 0.3(8) . . . . ?
O6 Ni3 N6 C39 -159.2(7) . . . . ?
O6 Ni3 N6 C40 163.1(7) . . . . ?
O6 C42 C43 C44 174.3(6) . . . . ?
O6 C42 C43 C41 -2.4(11) . . . . ?
O3 Ni2 O4 Ce01 0.37(19) . . . . ?
O3 Ni2 O4 C26 -173.9(5) . . . . ?
O3 Ni2 N3 C16 -11.9(5) . . . . ?
O3 Ni2 N3 C17 173.6(5) . . . . ?
O3 C15 C10 O2 -4.6(8) . . . . ?
O3 C15 C10 C11 174.3(6) . . . . ?
O3 C15 C14 C13 -177.2(6) . . . . ?
O3 C15 C14 C16 0.8(10) . . . . ?
O5 Ni3 O6 Ce01 4.80(19) . . . . ?
O5 Ni3 O6 C42 172.7(5) . . . . ?
O5 Ni3 N5 C32 4.9(7) . . . . ?
O5 Ni3 N5 C33 -176.9(7) . . . . ?
O5 C31 C30 C32 2.7(9) . . . . ?
O5 C31 C30 C29 179.3(5) . . . . ?
O1 Ni1 O2 Ce01 -0.41(19) . . . . ?
O1 Ni1 O2 C10 -178.9(5) . . . . ?
O1 Ni1 N1 C48 4.4(7) . . . . ?
O1 Ni1 N1 C1 -176.9(6) . . . . ?
O1 C47 C42 O6 5.6(8) . . . . ?
O1 C47 C42 C43 -173.3(6) . . . . ?
O1 C47 C46 C45 178.4(6) . . . . ?
O1 C47 C46 C48 -0.4(10) . . . . ?
C26 C31 C30 C32 -178.0(5) . . . . ?
C26 C31 C30 C29 -1.4(9) . . . . ?
C26 C27 C25 N4 0.8(11) . . . . ?
N5 Ni3 O5 Ce01 177.4(2) . . . . ?
N5 Ni3 O5 C31 -3.5(5) . . . . ?
N5 Ni3 N6 C41 178.2(8) . . . . ?
N5 Ni3 N6 C39 18.8(7) . . . . ?
N5 Ni3 N6 C40 -19.0(7) . . . . ?
N5 C33 C40 N6 -34.1(15) . . . . ?
N5 C33 C40 C38 -157.1(9) . . . . ?
N5 C33 C40 C39 -97.9(14) . . . . ?
N3 Ni2 O3 Ce01 177.0(2) . . . . ?
N3 Ni2 O3 C15 11.6(5) . . . . ?
N3 Ni2 N4 C25 -177.1(7) . . . . ?
N3 Ni2 N4 C23 22.3(7) . . . . ?
N3 Ni2 N4 C24 -14.9(8) . . . . ?
N3 C17 C18 C19 -179.2(7) . . . . ?
N3 C17 C23 N4 34.3(12) . . . . ?
N3 C17 C23 C22 157.4(8) . . . . ?
N3 C17 C23 C24 97.9(12) . . . . ?
N3 C17 C24 N4 -33.1(12) . . . . ?
N3 C17 C24 C22 -160.2(8) . . . . ?
N3 C17 C24 C23 -99.1(13) . . . . ?
N1 Ni1 O1 Ce01 -179.9(2) . . . . ?
N1 Ni1 O1 C47 0.6(5) . . . . ?
N1 Ni1 N2 C9 177.0(8) . . . . ?
N1 Ni1 N2 C7 17.9(8) . . . . ?
N1 Ni1 N2 C8 -19.7(7) . . . . ?
N1 C1 C2 C3 179.4(8) . . . . ?
C31 C26 C27 C28 -2.1(9) . . . . ?
C31 C26 C27 C25 178.3(6) . . . . ?
C31 C30 C32 N5 -1.2(10) . . . . ?
C31 C30 C29 C28 1.3(10) . . . . ?
C15 C10 C11 C12 3.8(10) . . . . ?
C15 C10 C11 C9 -175.9(7) . . . . ?
C15 C14 C16 N3 -1.4(10) . . . . ?
N6 Ni3 O6 Ce01 -172.6(2) . . . . ?
N6 Ni3 O6 C42 -4.8(6) . . . . ?
N6 Ni3 N5 C32 -177.6(7) . . . . ?
N6 Ni3 N5 C33 0.6(7) . . . . ?
N6 C39 C33 N5 39.3(15) . . . . ?
N6 C39 C33 C34 -165.2(10) . . . . ?
N6 C39 C33 C40 -61.3(13) . . . . ?
N6 C39 C40 C38 -118.6(7) . . . . ?
N6 C39 C40 C33 117.1(7) . . . . ?
N4 Ni2 O4 Ce01 177.9(3) . . . . ?
N4 Ni2 O4 C26 3.6(5) . . . . ?
N4 Ni2 N3 C16 170.5(6) . . . . ?
N4 Ni2 N3 C17 -4.0(5) . . . . ?
N4 C23 C24 C17 114.1(7) . . . . ?
N4 C23 C24 C22 -122.5(7) . . . . ?
C47 C42 C43 C44 -7.0(10) . . . . ?
C47 C42 C43 C41 176.3(6) . . . . ?
C47 C46 C45 C44 -3.6(10) . . . . ?
C47 C46 C48 N1 5.7(11) . . . . ?
C10 C15 C14 C13 2.1(9) . . . . ?
C10 C15 C14 C16 -179.9(5) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
C10 C11 C9 N2 -4.4(13) . . . . ?
C28 C27 C25 N4 -178.9(7) . . . . ?
C13 C14 C16 N3 176.5(6) . . . . ?
C42 C47 C46 C45 -0.5(10) . . . . ?
C42 C47 C46 C48 -179.3(6) . . . . ?
C42 C43 C44 C45 3.0(10) . . . . ?
C42 C43 C41 N6 -2.6(13) . . . . ?
C46 C47 C42 O6 -175.4(6) . . . . ?
C46 C47 C42 C43 5.8(9) . . . . ?
C46 C45 C44 C43 2.4(10) . . . . ?
N2 Ni1 O2 Ce01 -179.5(3) . . . . ?
N2 Ni1 O2 C10 2.0(6) . . . . ?
N2 Ni1 N1 C48 -176.5(7) . . . . ?
N2 Ni1 N1 C1 2.1(7) . . . . ?
N2 C7 C8 C6 -118.5(7) . . . . ?
N2 C7 C8 C1 118.3(8) . . . . ?
N2 C7 C1 N1 41.1(16) . . . . ?
N2 C7 C1 C8 -60.2(13) . . . . ?
N2 C7 C1 C2 -167.7(9) . . . . ?
N2 C8 C1 N1 -33.7(15) . . . . ?
N2 C8 C1 C7 63.6(12) . . . . ?
N2 C8 C1 C2 166.6(10) . . . . ?
C27 C26 C31 O5 -178.8(5) . . . . ?
C27 C26 C31 C30 1.8(8) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C14 C15 C10 O2 176.1(6) . . . . ?
C14 C15 C10 C11 -5.0(9) . . . . ?
C14 C13 C12 C11 -3.5(11) . . . . ?
C16 N3 C17 C18 9.2(11) . . . . ?
C16 N3 C17 C23 167.1(8) . . . . ?
C16 N3 C17 C24 -151.3(9) . . . . ?
C25 N4 C23 C17 161.7(8) . . . . ?
C25 N4 C23 C22 37.0(14) . . . . ?
C25 N4 C23 C24 95.7(14) . . . . ?
C25 N4 C24 C17 -166.3(8) . . . . ?
C25 N4 C24 C22 -40.7(14) . . . . ?
C25 N4 C24 C23 -104.9(13) . . . . ?
C32 N5 C33 C34 -2.7(16) . . . . ?
C32 N5 C33 C39 153.6(11) . . . . ?
C32 N5 C33 C40 -161.3(10) . . . . ?
C32 C30 C29 C28 177.9(6) . . . . ?
C34 C35 C36 C38 49(2) . . . . ?
C34 C35 C36 C37 105.6(19) . . . . ?
C34 C35 C37 C38 -37(2) . . . . ?
C34 C35 C37 C36 -101(2) . . . . ?
C34 C33 C40 N6 168.1(10) . . . . ?
C34 C33 C40 C38 45.1(18) . . . . ?
C34 C33 C40 C39 104.3(16) . . . . ?
C45 C46 C48 N1 -173.1(7) . . . . ?
C29 C30 C32 N5 -177.8(6) . . . . ?
C29 C28 C27 C26 1.9(10) . . . . ?
C29 C28 C27 C25 -178.5(6) . . . . ?
C48 N1 C1 C7 151.7(12) . . . . ?
C48 N1 C1 C8 -162.4(10) . . . . ?
C48 N1 C1 C2 -1.1(14) . . . . ?
C48 C46 C45 C44 175.2(6) . . . . ?
C17 N3 C16 C14 -177.0(6) . . . . ?
C17 C23 C24 N4 -114.1(7) . . . . ?
C17 C23 C24 C22 123.4(7) . . . . ?
C44 C43 C41 N6 -179.2(8) . . . . ?
C41 N6 C39 C38 37.2(14) . . . . ?
C41 N6 C39 C33 161.9(10) . . . . ?
C41 N6 C39 C40 98.1(14) . . . . ?
C41 N6 C40 C38 -38.8(14) . . . . ?
C41 N6 C40 C39 -104.3(13) . . . . ?
C41 N6 C40 C33 -162.0(10) . . . . ?
C41 C43 C44 C45 179.7(7) . . . . ?
C18 C17 C23 N4 -167.9(8) . . . . ?
C18 C17 C23 C22 -44.9(14) . . . . ?
C18 C17 C23 C24 -104.3(13) . . . . ?
C18 C17 C24 N4 166.9(8) . . . . ?
C18 C17 C24 C22 39.8(15) . . . . ?
C18 C17 C24 C23 100.9(14) . . . . ?
C18 C19 C20 C22 -3(2) . . . . ?
C22 C23 C24 N4 122.5(7) . . . . ?
C22 C23 C24 C17 -123.4(7) . . . . ?
C12 C13 C14 C15 2.1(10) . . . . ?
C12 C13 C14 C16 -175.8(6) . . . . ?
C12 C11 C9 N2 176.0(8) . . . . ?
C9 N2 C7 C6 37.4(16) . . . . ?
C9 N2 C7 C8 99.7(15) . . . . ?
C9 N2 C7 C1 161.5(11) . . . . ?
C9 N2 C8 C6 -38.3(15) . . . . ?
C9 N2 C8 C7 -103.1(14) . . . . ?
C9 N2 C8 C1 -160.9(10) . . . . ?
C9 C11 C12 C13 -179.9(7) . . . . ?
C38 C39 C33 N5 160.0(10) . . . . ?
C38 C39 C33 C34 -44(2) . . . . ?
C38 C39 C33 C40 59.4(13) . . . . ?
C38 C39 C40 N6 118.6(7) . . . . ?
C38 C39 C40 C33 -124.3(8) . . . . ?
C38 C36 C37 C35 123.9(8) . . . . ?
C3 C4 C5 C6 -127.7(9) . . . . ?
C6 C7 C8 N2 118.5(7) . . . . ?
C6 C7 C8 C1 -123.3(8) . . . . ?
C6 C7 C1 N1 161.9(10) . . . . ?
C6 C7 C1 C8 60.7(14) . . . . ?
C6 C7 C1 C2 -47(2) . . . . ?
C6 C8 C1 N1 -156.5(9) . . . . ?
C6 C8 C1 C7 -59.2(13) . . . . ?
C6 C8 C1 C2 43.8(18) . . . . ?
C6 C4 C5 C3 127.7(9) . . . . ?
C23 N4 C25 C27 156.1(9) . . . . ?
C23 N4 C24 C17 -61.4(13) . . . . ?
C23 N4 C24 C22 64.3(13) . . . . ?
C23 C17 C18 C19 24.6(13) . . . . ?
C23 C17 C24 N4 66.0(13) . . . . ?
C23 C17 C24 C22 -61.1(13) . . . . ?
C23 C22 C24 N4 -64.3(13) . . . . ?
C23 C22 C24 C17 57.3(13) . . . . ?
C23 C22 C20 C19 -16(2) . . . . ?
C39 N6 C41 C43 159.8(9) . . . . ?
C39 N6 C40 C38 65.5(12) . . . . ?
C39 N6 C40 C33 -57.7(13) . . . . ?
C39 C38 C36 C35 -58.8(17) . . . . ?
C39 C38 C36 C37 -117.2(17) . . . . ?
C39 C38 C40 N6 -65.8(12) . . . . ?
C39 C38 C40 C33 54.2(13) . . . . ?
C39 C38 C37 C35 14(2) . . . . ?
C39 C38 C37 C36 72.7(19) . . . . ?
C39 C33 C40 N6 63.8(12) . . . . ?
C39 C33 C40 C38 -59.2(12) . . . . ?
C35 C34 C33 N5 177.8(10) . . . . ?
C35 C34 C33 C39 24.0(18) . . . . ?
C35 C34 C33 C40 -25.6(18) . . . . ?
C35 C36 C37 C38 -123.9(8) . . . . ?
C33 N5 C32 C30 178.6(8) . . . . ?
C33 C34 C35 C36 -27.2(19) . . . . ?
C33 C34 C35 C37 21(2) . . . . ?
C33 C39 C40 N6 -117.1(7) . . . . ?
C33 C39 C40 C38 124.3(8) . . . . ?
C36 C38 C39 N6 177.3(11) . . . . ?
C36 C38 C39 C33 56.7(16) . . . . ?
C36 C38 C39 C40 117.3(15) . . . . ?
C36 C38 C40 N6 -138.9(11) . . . . ?
C36 C38 C40 C39 -73.0(16) . . . . ?
C36 C38 C40 C33 -18.8(16) . . . . ?
C36 C38 C37 C35 -58.2(16) . . . . ?
C36 C35 C37 C38 64.0(17) . . . . ?
C7 N2 C9 C11 161.3(10) . . . . ?
C7 N2 C8 C6 64.9(13) . . . . ?
C7 N2 C8 C1 -57.8(14) . . . . ?
C7 C6 C8 N2 -65.9(12) . . . . ?
C7 C6 C8 C1 55.0(14) . . . . ?
C7 C6 C4 C3 -58.1(16) . . . . ?
C7 C6 C4 C5 -110.8(14) . . . . ?
C7 C6 C5 C3 29.5(18) . . . . ?
C7 C6 C5 C4 81.7(15) . . . . ?
C7 C8 C1 N1 -97.2(15) . . . . ?
C7 C8 C1 C2 103.0(16) . . . . ?
C7 C1 C2 C3 30.0(17) . . . . ?
C24 N4 C25 C27 -163.7(9) . . . . ?
C24 N4 C23 C17 66.0(13) . . . . ?
C24 N4 C23 C22 -58.7(12) . . . . ?
C24 C17 C18 C19 -20.7(13) . . . . ?
C24 C17 C23 N4 -63.6(12) . . . . ?
C24 C17 C23 C22 59.5(12) . . . . ?
C24 C22 C23 N4 58.7(11) . . . . ?
C24 C22 C23 C17 -61.4(12) . . . . ?
C24 C22 C20 C19 22(2) . . . . ?
C40 N6 C41 C43 -158.4(9) . . . . ?
C40 N6 C39 C38 -60.9(12) . . . . ?
C40 N6 C39 C33 63.8(14) . . . . ?
C40 C38 C39 N6 60.0(13) . . . . ?
C40 C38 C39 C33 -60.7(15) . . . . ?
C40 C38 C36 C35 -25.1(19) . . . . ?
C40 C38 C36 C37 -83.5(18) . . . . ?
C40 C38 C37 C35 50.7(19) . . . . ?
C40 C38 C37 C36 109.0(17) . . . . ?
C40 C39 C33 N5 100.6(14) . . . . ?
C40 C39 C33 C34 -103.9(16) . . . . ?
C8 N2 C9 C11 -156.6(10) . . . . ?
C8 N2 C7 C6 -62.3(13) . . . . ?
C8 N2 C7 C1 61.8(16) . . . . ?
C8 C6 C7 N2 60.3(12) . . . . ?
C8 C6 C7 C1 -60.3(17) . . . . ?
C8 C6 C4 C3 -24.6(18) . . . . ?
C8 C6 C4 C5 -77.3(15) . . . . ?
C8 C6 C5 C3 63.2(15) . . . . ?
C8 C6 C5 C4 115.4(14) . . . . ?
C8 C7 C1 N1 101.2(14) . . . . ?
C8 C7 C1 C2 -107.6(16) . . . . ?
C8 C1 C2 C3 -21.7(17) . . . . ?
C20 C19 C18 C17 1.1(15) . . . . ?
C20 C22 C23 N4 158.4(11) . . . . ?
C20 C22 C23 C17 38.3(15) . . . . ?
C20 C22 C23 C24 99.7(14) . . . . ?
C20 C22 C24 N4 -159.7(11) . . . . ?
C20 C22 C24 C17 -38.1(16) . . . . ?
C20 C22 C24 C23 -95.4(15) . . . . ?
C37 C38 C39 N6 144.8(11) . . . . ?
C37 C38 C39 C33 24.2(19) . . . . ?
C37 C38 C39 C40 84.8(16) . . . . ?
C37 C38 C36 C35 58.4(17) . . . . ?
C37 C38 C40 N6 -173.8(11) . . . . ?
C37 C38 C40 C39 -108.0(14) . . . . ?
C37 C38 C40 C33 -53.7(15) . . . . ?
C37 C35 C36 C38 -56.3(15) . . . . ?
C4 C3 C5 C6 54.3(13) . . . . ?
C4 C3 C2 C1 -30.3(14) . . . . ?
C4 C6 C7 N2 176.8(11) . . . . ?
C4 C6 C7 C8 116.5(14) . . . . ?
C4 C6 C7 C1 56.2(17) . . . . ?
C4 C6 C8 N2 -140.3(11) . . . . ?
C4 C6 C8 C7 -74.4(15) . . . . ?
C4 C6 C8 C1 -19.5(17) . . . . ?
C4 C6 C5 C3 -52.2(14) . . . . ?
C5 C3 C4 C6 -54.0(12) . . . . ?
C5 C3 C2 C1 22.5(14) . . . . ?
C5 C6 C7 N2 136.5(12) . . . . ?
C5 C6 C7 C8 76.2(15) . . . . ?
C5 C6 C7 C1 15.9(19) . . . . ?
C5 C6 C8 N2 -179.8(11) . . . . ?
C5 C6 C8 C7 -113.9(14) . . . . ?
C5 C6 C8 C1 -58.9(15) . . . . ?
C5 C6 C4 C3 52.7(13) . . . . ?
C1 N1 C48 C46 173.5(8) . . . . ?
C1 C7 C8 N2 -118.3(8) . . . . ?
C1 C7 C8 C6 123.3(8) . . . . ?
C2 C3 C4 C6 49.8(16) . . . . ?
C2 C3 C4 C5 103.8(13) . . . . ?
C2 C3 C5 C6 -48.3(16) . . . . ?
C2 C3 C5 C4 -102.7(13) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.000 0.000 263 126 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id SKM2029
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1CeZn
_database_code_depnum_ccdc_archive 'CCDC 2103375'
loop_
_audit_author_name
_audit_author_address
'Haruki Nagae'
;Osaka University
Japan
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1CeZn               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         48 Note
RESPONSE: Because of highly disordered solvent molecules, we performed SQUEEZE.
;
# Added during the CSD deposition process: Monday 16 August 2021 08:34 AM
# end Validation Reply Form


#==============================================================================
_chemical_name_common            1CeZn
_chemical_name_systematic        CeZn3L(OAc)3
_chemical_formula_moiety         'C48 H52 Ce N6 O12 Zn3, H2 O, C H Cl3'
_chemical_formula_sum            'C49 H54 Ce Cl0.25 N6 O15 Zn3'
_chemical_formula_weight         1312.07
_chemical_melting_point          >573
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2210(16)
_cell_length_b                   15.1088(19)
_cell_length_c                   32.186(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.719(3)
_cell_angle_gamma                90
_cell_volume                     5913(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      4.1
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2649
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95190
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         4.049
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9206
_reflns_number_total             13546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         13546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+77.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1685
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: C2(0.5) H2(0.5) C1(0.5) H1(0.5) H3AA(0.5) H3AB(0.5) H3BC(0.5)
 H3BD(0.5) C5(0.5) H5A(0.5) H5B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H6BC(0.5)
 H6BD(0.5) H6AA(0.5) H6AB(0.5) H7BC(0.5) H7BD(0.5) H7AA(0.5) H7AB(0.5) H18(0.5)
 H18A(0.5) H20C(0.5) H20D(0.5) H20A(0.5) H20B(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) H23D(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5) H34A(0.5) H34(0.5)
 H36C(0.5) H36D(0.5) H39C(0.5) H39D(0.5) H39A(0.5) H39B(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41(0.5) C21(0.5) H21A(0.5) H21B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C22(0.5) H22A(0.5) H22B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5)
3.a Free rotating group:
 O13(H13A,H13B)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C1(H1), C18(H18), C18(H18A), C25(H25), C24(H24), C34(H34A), C34(H34),
 C40(H40), C41(H41), C8(H8), C9(H9), C56(H56)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5A,H5B), C4(H4A,H4B), C6(H6BC,H6BD),
 C6(H6AA,H6AB), C7(H7BC,H7BD), C7(H7AA,H7AB), C19(H19A,H19B), C20(H20C,H20D),
 C20(H20A,H20B), C23(H23A,H23B), C23(H23C,H23D), C35(H35A,H35B), C36(H36A,H36B),
  C36(H36C,H36D), C39(H39C,H39D), C39(H39A,H39B), C21(H21A,H21B), C38(H38A,
 H38B), C22(H22A,H22B), C37(H37A,H37B)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C17(H17), C26(H26), C29(H29), C30(H30),
 C33(H33), C42(H42), C45(H45), C46(H46), C49(H49)
3.e Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.27301(4) 0.34804(3) 0.58807(2) 0.02365(12) Uani 1 1 d . . . . .
Zn1 Zn 0.36800(8) 0.27221(6) 0.69028(3) 0.0289(2) Uani 1 1 d . . . . .
Zn2 Zn 0.17097(8) 0.19323(6) 0.51061(3) 0.0292(2) Uani 1 1 d . . . . .
Zn3 Zn 0.32720(9) 0.57058(6) 0.55883(3) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.3064(5) 0.3870(4) 0.66665(17) 0.0291(13) Uani 1 1 d . . . . .
O2 O 0.2752(5) 0.2248(4) 0.64223(16) 0.0329(14) Uani 1 1 d . . . . .
O3 O 0.2654(5) 0.1830(4) 0.56496(16) 0.0288(13) Uani 1 1 d . . . . .
O4 O 0.2471(5) 0.3099(4) 0.51214(17) 0.0310(13) Uani 1 1 d . . . . .
O5 O 0.3478(5) 0.4503(4) 0.53451(17) 0.0309(13) Uani 1 1 d . . . . .
O6 O 0.3362(5) 0.5004(4) 0.61067(18) 0.0339(14) Uani 1 1 d . . . . .
O7 O 0.4721(5) 0.3169(4) 0.60792(19) 0.0363(14) Uani 1 1 d . . . . .
O8 O 0.5201(5) 0.2694(5) 0.6731(2) 0.0514(19) Uani 1 1 d . . . . .
O9 O 0.0801(5) 0.2896(4) 0.58526(18) 0.0349(14) Uani 1 1 d . . . . .
O10 O 0.0211(5) 0.2311(4) 0.52306(19) 0.0375(14) Uani 1 1 d . . . . .
O11 O 0.1251(4) 0.4620(4) 0.56425(18) 0.0307(13) Uani 1 1 d . . . . .
O12 O 0.1680(5) 0.6009(4) 0.55060(19) 0.0365(14) Uani 1 1 d . . . . .
N1 N 0.3855(8) 0.3277(5) 0.7483(2) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.3381(8) 0.1622(6) 0.7241(2) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.1765(6) 0.0579(5) 0.5049(2) 0.0308(16) Uani 1 1 d . . . . .
N4 N 0.1816(8) 0.1873(5) 0.4472(2) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.3904(6) 0.6268(5) 0.5081(2) 0.0335(17) Uani 1 1 d . . . . .
N6 N 0.4091(8) 0.6724(5) 0.5899(3) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.4308(17) 0.2569(13) 0.7778(6) 0.033(4) Uani 0.5 1 d . . P A -1
H2 H 0.505162 0.236149 0.771565 0.039 Uiso 0.5 1 calc R U P A -1
C1 C 0.360(2) 0.2604(12) 0.7823(5) 0.037(5) Uani 0.5 1 d . . P A 1
H1 H 0.279482 0.259556 0.785733 0.044 Uiso 0.5 1 calc R U P A 1
C3 C 0.4283(12) 0.2839(7) 0.8243(3) 0.064(4) Uani 1 1 d . . . . .
H3AA H 0.377201 0.334510 0.825357 0.076 Uiso 0.5 1 calc R U P A -1
H3AB H 0.502498 0.305123 0.834842 0.076 Uiso 0.5 1 calc R U P A -1
H3BC H 0.491122 0.321330 0.818137 0.076 Uiso 0.5 1 calc R U P A 1
H3BD H 0.381607 0.319613 0.841342 0.076 Uiso 0.5 1 calc R U P A 1
C5 C 0.473(2) 0.2037(13) 0.8506(6) 0.047(6) Uani 0.5 1 d . . P A 1
H5A H 0.549330 0.191064 0.844251 0.056 Uiso 0.5 1 calc R U P A 1
H5B H 0.475984 0.218954 0.880625 0.056 Uiso 0.5 1 calc R U P A 1
C4 C 0.391(2) 0.2064(17) 0.8569(7) 0.054(6) Uani 0.5 1 d . . P A -1
H4A H 0.434591 0.213695 0.884334 0.065 Uiso 0.5 1 calc R U P A -1
H4B H 0.312593 0.214308 0.861040 0.065 Uiso 0.5 1 calc R U P A -1
C6 C 0.4065(12) 0.1247(8) 0.8426(3) 0.071(4) Uani 1 1 d . . . . .
H6BC H 0.338536 0.132006 0.856660 0.085 Uiso 0.5 1 calc R U P A 1
H6BD H 0.447266 0.073922 0.856025 0.085 Uiso 0.5 1 calc R U P A 1
H6AA H 0.367055 0.083622 0.859916 0.085 Uiso 0.5 1 calc R U P A -1
H6AB H 0.485816 0.111237 0.848379 0.085 Uiso 0.5 1 calc R U P A -1
C7 C 0.3739(9) 0.1013(7) 0.7981(3) 0.045(2) Uani 1 1 d . . . . .
H7BC H 0.412406 0.046134 0.791492 0.054 Uiso 0.5 1 calc R U P B 1
H7BD H 0.293970 0.088829 0.794633 0.054 Uiso 0.5 1 calc R U P B 1
H7AA H 0.310480 0.060234 0.796627 0.054 Uiso 0.5 1 calc R U P C -1
H7AB H 0.435659 0.069965 0.786774 0.054 Uiso 0.5 1 calc R U P C -1
C10 C 0.2984(11) 0.0885(7) 0.7087(3) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.286914 0.041741 0.727521 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2706(9) 0.0727(6) 0.6646(3) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.2486(10) -0.0148(7) 0.6517(3) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.250478 -0.060140 0.672160 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2238(9) -0.0375(6) 0.6094(3) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.207356 -0.097092 0.601688 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2234(7) 0.0295(6) 0.5783(3) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.2498(7) 0.1170(5) 0.5903(3) 0.0299(19) Uani 1 1 d . . . . .
C11 C 0.2645(8) 0.1400(6) 0.6345(2) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.1977(7) 0.0033(6) 0.5351(2) 0.0279(18) Uani 1 1 d . . . . .
H17 H 0.196438 -0.058088 0.528780 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1491(8) 0.0309(6) 0.4613(3) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.226913 0.029923 0.454217 0.045 Uiso 0.5 1 calc R U P D -1
H18A H 0.071339 0.052384 0.458415 0.045 Uiso 0.5 1 calc R U P E 1
C19 C 0.1261(12) -0.0592(7) 0.4496(3) 0.062(3) Uani 1 1 d . . . . .
H19A H 0.064247 -0.079842 0.464805 0.074 Uiso 1 1 calc R U . . .
H19B H 0.191134 -0.095337 0.459500 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0981(9) -0.0778(7) 0.4046(3) 0.047(3) Uani 1 1 d . . . . .
H20C H 0.017201 -0.084405 0.399811 0.056 Uiso 0.5 1 calc R U P F 1
H20D H 0.130512 -0.135846 0.398573 0.056 Uiso 0.5 1 calc R U P F 1
H20A H 0.163566 -0.105576 0.394316 0.056 Uiso 0.5 1 calc R U P G -1
H20B H 0.039386 -0.123204 0.402559 0.056 Uiso 0.5 1 calc R U P G -1
C23 C 0.1268(9) 0.0808(6) 0.3870(3) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.205699 0.074644 0.383031 0.050 Uiso 0.5 1 calc R U P H -1
H23B H 0.094984 0.127985 0.368130 0.050 Uiso 0.5 1 calc R U P H -1
H23C H 0.048860 0.097571 0.388293 0.050 Uiso 0.5 1 calc R U P I 1
H23D H 0.157898 0.120218 0.366588 0.050 Uiso 0.5 1 calc R U P I 1
C25 C 0.1133(15) 0.1043(12) 0.4321(5) 0.031(4) Uani 0.5 1 d . . P J -1
H25 H 0.033874 0.116860 0.434529 0.038 Uiso 0.5 1 calc R U P J -1
C24 C 0.1919(18) 0.0938(11) 0.4312(5) 0.035(4) Uani 0.5 1 d . . P J 1
H24 H 0.271374 0.080654 0.429153 0.042 Uiso 0.5 1 calc R U P J 1
C26 C 0.2164(11) 0.2485(7) 0.4240(3) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.214844 0.236598 0.395002 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2578(8) 0.3346(6) 0.4386(3) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.2936(10) 0.3946(7) 0.4088(3) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.284959 0.379070 0.380082 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3397(9) 0.4737(7) 0.4204(3) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.361678 0.512528 0.399505 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3561(7) 0.5000(6) 0.4635(3) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.3270(7) 0.4401(6) 0.4939(2) 0.0292(19) Uani 1 1 d . . . . .
C27 C 0.2744(7) 0.3583(6) 0.4810(2) 0.0317(19) Uani 1 1 d . . . . .
C33 C 0.3982(7) 0.5883(6) 0.4733(3) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.433437 0.618981 0.452553 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4305(9) 0.7156(7) 0.5188(3) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.355948 0.741830 0.520427 0.061 Uiso 0.5 1 calc R U P K 1
H34 H 0.507069 0.697812 0.529342 0.061 Uiso 0.5 1 calc R U P L -1
C35 C 0.4613(11) 0.7762(7) 0.4854(4) 0.064(3) Uani 1 1 d . . . . .
H35A H 0.396731 0.784085 0.464555 0.076 Uiso 1 1 calc R U . . .
H35B H 0.520143 0.747985 0.470968 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5003(10) 0.8656(7) 0.5006(4) 0.060(3) Uani 1 1 d . . . . .
H36A H 0.581546 0.865510 0.501649 0.073 Uiso 1 1 calc R U . M -1
H36B H 0.473183 0.909117 0.478989 0.073 Uiso 1 1 calc R U . M -1
H36C H 0.438359 0.907329 0.494418 0.073 Uiso 0.5 1 calc R U P N 1
H36D H 0.559032 0.884135 0.483379 0.073 Uiso 0.5 1 calc R U P N 1
C39 C 0.4761(9) 0.8272(6) 0.5750(4) 0.051(3) Uani 1 1 d . . . . .
H39C H 0.508751 0.833706 0.604261 0.061 Uiso 0.5 1 calc R U P O 1
H39D H 0.400859 0.852153 0.573046 0.061 Uiso 0.5 1 calc R U P O 1
H39A H 0.552050 0.806030 0.582788 0.061 Uiso 0.5 1 calc R U P P -1
H39B H 0.447655 0.853608 0.599956 0.061 Uiso 0.5 1 calc R U P P -1
C40 C 0.4697(19) 0.7310(13) 0.5640(7) 0.047(5) Uani 0.5 1 d . . P Q 1
H40 H 0.547391 0.709252 0.567477 0.057 Uiso 0.5 1 calc R U P Q 1
C41 C 0.4000(14) 0.7488(12) 0.5574(6) 0.030(4) Uani 0.5 1 d . . P Q -1
H41 H 0.322128 0.769910 0.553315 0.036 Uiso 0.5 1 calc R U P Q -1
C42 C 0.4379(9) 0.6765(7) 0.6294(4) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.475312 0.728440 0.639603 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4181(8) 0.6085(6) 0.6600(3) 0.045(2) Uani 1 1 d . . . . .
C45 C 0.4483(9) 0.6244(7) 0.7025(3) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.472428 0.682061 0.710788 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4448(9) 0.5617(7) 0.7323(3) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.472642 0.574213 0.760285 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3992(9) 0.4767(6) 0.7217(3) 0.044(2) Uani 1 1 d . . . . .
C48 C 0.3564(7) 0.4606(5) 0.6801(3) 0.0315(19) Uani 1 1 d . . . . .
C43 C 0.3698(7) 0.5261(6) 0.6491(3) 0.035(2) Uani 1 1 d . . . . .
C49 C 0.3997(11) 0.4093(7) 0.7545(3) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.411662 0.428872 0.782626 0.076 Uiso 1 1 calc R U . . .
C54 C 0.1005(8) 0.5390(6) 0.5549(2) 0.0314(19) Uani 1 1 d . . . . .
C55 C -0.0202(8) 0.5655(6) 0.5488(3) 0.043(2) Uani 1 1 d . . . . .
H55A H -0.062940 0.526372 0.565364 0.052 Uiso 1 1 calc R U . . .
H55B H -0.047302 0.560268 0.519221 0.052 Uiso 1 1 calc R U . . .
H55C H -0.028109 0.626806 0.557948 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0070(8) 0.2749(6) 0.5560(3) 0.036(2) Uani 1 1 d . . . . .
C53 C -0.1066(7) 0.3109(7) 0.5591(3) 0.042(2) Uani 1 1 d . . . . .
H53A H -0.113850 0.368656 0.545300 0.050 Uiso 1 1 calc R U . . .
H53B H -0.118899 0.317478 0.588600 0.050 Uiso 1 1 calc R U . . .
H53C H -0.161125 0.269900 0.545543 0.050 Uiso 1 1 calc R U . . .
C50 C 0.5412(7) 0.2890(7) 0.6370(3) 0.045(3) Uani 1 1 d . . . . .
C51 C 0.6612(8) 0.2787(10) 0.6295(4) 0.070(4) Uani 1 1 d . . . . .
H51A H 0.670175 0.225317 0.612899 0.084 Uiso 1 1 calc R U . . .
H51B H 0.706198 0.273609 0.656370 0.084 Uiso 1 1 calc R U . . .
H51C H 0.684790 0.330562 0.614425 0.084 Uiso 1 1 calc R U . . .
C21 C 0.133(2) -0.0122(14) 0.3728(6) 0.045(5) Uani 0.5 1 d . . P J 1
H21A H 0.209020 -0.025546 0.367014 0.055 Uiso 0.5 1 calc R U P J 1
H21B H 0.084598 -0.019485 0.346394 0.055 Uiso 0.5 1 calc R U P J 1
C38 C 0.4738(19) 0.8976(13) 0.5383(8) 0.047(5) Uani 0.5 1 d . . P Q -1
H38A H 0.399109 0.923622 0.534132 0.056 Uiso 0.5 1 calc R U P Q -1
H38B H 0.525497 0.945988 0.547218 0.056 Uiso 0.5 1 calc R U P Q -1
C22 C 0.0639(17) -0.0109(15) 0.3767(6) 0.039(5) Uani 0.5 1 d . . P J -1
H22A H -0.016079 -0.001499 0.377218 0.046 Uiso 0.5 1 calc R U P J -1
H22B H 0.076719 -0.029847 0.348105 0.046 Uiso 0.5 1 calc R U P J -1
C37 C 0.5445(19) 0.8794(16) 0.5466(10) 0.070(8) Uani 0.5 1 d . . P Q 1
H37A H 0.622074 0.859644 0.550936 0.084 Uiso 0.5 1 calc R U P Q 1
H37B H 0.542036 0.943074 0.553605 0.084 Uiso 0.5 1 calc R U P Q 1
C8 C 0.3980(19) 0.1703(18) 0.7673(6) 0.039(6) Uani 0.5 1 d . . P A 1
H8 H 0.479038 0.172221 0.765104 0.047 Uiso 0.5 1 calc R U P A 1
C9 C 0.342(2) 0.1841(15) 0.7702(7) 0.034(5) Uani 0.5 1 d . . P A -1
H9 H 0.269288 0.207593 0.776656 0.041 Uiso 0.5 1 calc R U P A -1
O13 O 0.1315(7) 0.7860(4) 0.5457(2) 0.058(2) Uani 1 1 d G . . . .
H13A H 0.078979 0.791418 0.525572 0.087 Uiso 1 1 d G U . . .
H13B H 0.111513 0.741567 0.560381 0.087 Uiso 1 1 d G U . . .
Cl2 Cl -0.0460(4) 0.4099(2) 0.66649(11) 0.0897(12) Uani 1 1 d . . . . .
Cl3 Cl 0.0943(4) 0.3510(3) 0.73780(13) 0.1009(13) Uani 1 1 d . . . . .
C56 C 0.0430(11) 0.3269(8) 0.6867(4) 0.067(3) Uani 1 1 d . . . . .
H56 H 0.106104 0.323174 0.669231 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0239(6) 0.2272(3) 0.68450(12) 0.135(2) Uani 1 1 d . . . . .


_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
Ce1 Zn1 3.5669(10) . ?
Ce1 Zn2 3.5527(11) . ?
Ce1 Zn3 3.5712(11) . ?
Ce1 O1 2.589(5) . ?
Ce1 O2 2.549(5) . ?
Ce1 O3 2.601(6) . ?
Ce1 O4 2.500(5) . ?
Ce1 O5 2.552(5) . ?
Ce1 O6 2.513(6) . ?
Ce1 O7 2.498(6) . ?
Ce1 O9 2.511(6) . ?
Ce1 O11 2.558(5) . ?
Zn1 O1 2.010(6) . ?
Zn1 O2 1.960(6) . ?
Zn1 O8 1.991(6) . ?
Zn1 N1 2.039(8) . ?
Zn1 N2 2.040(8) . ?
Zn2 O3 2.004(5) . ?
Zn2 O4 1.992(6) . ?
Zn2 O10 1.997(6) . ?
Zn2 N3 2.054(7) . ?
Zn2 N4 2.059(7) . ?
Zn3 O5 2.004(6) . ?
Zn3 O6 1.970(6) . ?
Zn3 O12 1.991(6) . ?
Zn3 N5 2.059(7) . ?
Zn3 N6 2.042(8) . ?
O1 C48 1.321(10) . ?
O2 C11 1.310(10) . ?
O3 C16 1.314(9) . ?
O4 C27 1.312(9) . ?
O5 C32 1.317(9) . ?
O6 C43 1.321(10) . ?
O7 C50 1.269(11) . ?
O8 C50 1.251(11) . ?
O9 C52 1.251(10) . ?
O10 C52 1.276(10) . ?
O11 C54 1.231(10) . ?
O12 C54 1.264(10) . ?
N1 C2 1.50(2) . ?
N1 C1 1.55(2) . ?
N1 C49 1.259(13) . ?
N2 C10 1.293(12) . ?
N2 C8 1.51(2) . ?
N2 C9 1.52(2) . ?
N3 C17 1.281(10) . ?
N3 C18 1.467(10) . ?
N4 C25 1.56(2) . ?
N4 C24 1.513(18) . ?
N4 C26 1.287(13) . ?
N5 C33 1.275(11) . ?
N5 C34 1.457(12) . ?
N6 C40 1.47(2) . ?
N6 C41 1.56(2) . ?
N6 C42 1.287(13) . ?
C2 H2 1.0000 . ?
C2 C1 0.89(2) . ?
C2 C3 1.55(2) . ?
C2 C8 1.40(3) . ?
C2 C9 1.55(3) . ?
C1 H1 1.0000 . ?
C1 C3 1.56(2) . ?
C1 C8 1.53(3) . ?
C1 C9 1.23(3) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C5 1.55(2) . ?
C3 C4 1.66(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.04(3) . ?
C5 C6 1.45(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C6 1.34(3) . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C7 1.493(13) . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8 1.49(3) . ?
C7 C9 1.57(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.445(13) . ?
C12 C13 1.404(13) . ?
C12 C11 1.402(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.424(12) . ?
C15 C16 1.406(12) . ?
C15 C17 1.449(11) . ?
C16 C11 1.457(11) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C18 C19 1.433(13) . ?
C18 C25 1.492(18) . ?
C18 C24 1.49(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.482(13) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.51(2) . ?
C20 C22 1.39(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C25 1.519(18) . ?
C23 C24 1.57(2) . ?
C23 C21 1.48(2) . ?
C23 C22 1.60(2) . ?
C25 H25 1.0000 . ?
C25 C24 0.98(2) . ?
C24 H24 1.0000 . ?
C26 H26 0.9500 . ?
C26 C28 1.456(14) . ?
C28 C29 1.420(12) . ?
C28 C27 1.405(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.438(13) . ?
C31 C32 1.404(11) . ?
C31 C33 1.452(13) . ?
C32 C27 1.435(12) . ?
C33 H33 0.9500 . ?
C34 H34A 1.0000 . ?
C34 H34 1.0000 . ?
C34 C35 1.490(13) . ?
C34 C40 1.50(2) . ?
C34 C41 1.42(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.498(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C38 1.37(2) . ?
C36 C37 1.54(3) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.50(2) . ?
C39 C41 1.577(19) . ?
C39 C38 1.59(2) . ?
C39 C37 1.52(3) . ?
C40 H40 1.0000 . ?
C40 C41 0.90(2) . ?
C41 H41 1.0000 . ?
C42 H42 0.9500 . ?
C42 C44 1.458(14) . ?
C44 C45 1.403(14) . ?
C44 C43 1.408(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.351(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.428(13) . ?
C47 C48 1.407(12) . ?
C47 C49 1.466(14) . ?
C48 C43 1.427(12) . ?
C49 H49 0.9500 . ?
C54 C55 1.522(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C52 C53 1.504(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C50 C51 1.518(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 0.86(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 0.92(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 0.73(2) . ?
C9 H9 1.0000 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8699 . ?
Cl2 C56 1.743(13) . ?
Cl3 C56 1.739(13) . ?
C56 H56 1.0000 . ?
C56 Cl1 1.712(13) . ?

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
Zn1 Ce1 Zn3 119.58(3) . . ?
Zn2 Ce1 Zn1 119.67(3) . . ?
Zn2 Ce1 Zn3 119.75(3) . . ?
O1 Ce1 Zn1 33.59(12) . . ?
O1 Ce1 Zn2 147.70(12) . . ?
O1 Ce1 Zn3 91.60(12) . . ?
O1 Ce1 O3 119.67(17) . . ?
O2 Ce1 Zn1 32.24(13) . . ?
O2 Ce1 Zn2 88.76(13) . . ?
O2 Ce1 Zn3 151.43(13) . . ?
O2 Ce1 O1 60.53(17) . . ?
O2 Ce1 O3 59.54(17) . . ?
O2 Ce1 O5 157.59(19) . . ?
O2 Ce1 O11 130.96(19) . . ?
O3 Ce1 Zn1 87.42(11) . . ?
O3 Ce1 Zn2 33.72(12) . . ?
O3 Ce1 Zn3 146.05(12) . . ?
O4 Ce1 Zn1 145.65(13) . . ?
O4 Ce1 Zn2 32.96(13) . . ?
O4 Ce1 Zn3 88.17(13) . . ?
O4 Ce1 O1 178.24(18) . . ?
O4 Ce1 O2 119.49(18) . . ?
O4 Ce1 O3 60.15(17) . . ?
O4 Ce1 O5 59.88(19) . . ?
O4 Ce1 O6 119.95(19) . . ?
O4 Ce1 O9 81.76(19) . . ?
O4 Ce1 O11 81.09(18) . . ?
O5 Ce1 Zn1 135.40(14) . . ?
O5 Ce1 Zn2 92.81(13) . . ?
O5 Ce1 Zn3 33.21(13) . . ?
O5 Ce1 O1 119.34(18) . . ?
O5 Ce1 O3 113.11(17) . . ?
O5 Ce1 O11 71.33(18) . . ?
O6 Ce1 Zn1 87.99(13) . . ?
O6 Ce1 Zn2 151.95(13) . . ?
O6 Ce1 Zn3 32.21(13) . . ?
O6 Ce1 O1 59.66(18) . . ?
O6 Ce1 O2 119.29(18) . . ?
O6 Ce1 O3 164.23(19) . . ?
O6 Ce1 O5 61.32(19) . . ?
O6 Ce1 O11 69.96(19) . . ?
O7 Ce1 Zn1 58.97(13) . . ?
O7 Ce1 Zn2 108.69(14) . . ?
O7 Ce1 Zn3 92.47(14) . . ?
O7 Ce1 O1 74.84(19) . . ?
O7 Ce1 O2 75.17(19) . . ?
O7 Ce1 O3 84.19(19) . . ?
O7 Ce1 O4 103.43(19) . . ?
O7 Ce1 O5 83.18(18) . . ?
O7 Ce1 O6 80.5(2) . . ?
O7 Ce1 O9 146.12(19) . . ?
O7 Ce1 O11 147.62(19) . . ?
O9 Ce1 Zn1 97.95(13) . . ?
O9 Ce1 Zn2 58.70(14) . . ?
O9 Ce1 Zn3 121.32(14) . . ?
O9 Ce1 O1 99.85(18) . . ?
O9 Ce1 O2 73.36(19) . . ?
O9 Ce1 O3 69.26(19) . . ?
O9 Ce1 O5 125.96(19) . . ?
O9 Ce1 O6 126.4(2) . . ?
O9 Ce1 O11 65.99(19) . . ?
O11 Ce1 Zn1 130.38(13) . . ?
O11 Ce1 Zn2 92.57(13) . . ?
O11 Ce1 Zn3 55.34(13) . . ?
O11 Ce1 O1 100.21(18) . . ?
O11 Ce1 O3 123.76(18) . . ?
O1 Zn1 Ce1 45.45(15) . . ?
O1 Zn1 N1 89.6(3) . . ?
O1 Zn1 N2 145.6(3) . . ?
O2 Zn1 Ce1 43.93(16) . . ?
O2 Zn1 O1 81.4(2) . . ?
O2 Zn1 O8 104.8(3) . . ?
O2 Zn1 N1 150.8(3) . . ?
O2 Zn1 N2 90.2(3) . . ?
O8 Zn1 Ce1 88.74(19) . . ?
O8 Zn1 O1 103.8(3) . . ?
O8 Zn1 N1 104.3(4) . . ?
O8 Zn1 N2 110.6(3) . . ?
N1 Zn1 Ce1 135.0(2) . . ?
N1 Zn1 N2 81.7(3) . . ?
N2 Zn1 Ce1 134.0(2) . . ?
O3 Zn2 Ce1 46.10(16) . . ?
O3 Zn2 N3 88.8(3) . . ?
O3 Zn2 N4 140.7(3) . . ?
O4 Zn2 Ce1 43.06(15) . . ?
O4 Zn2 O3 79.6(2) . . ?
O4 Zn2 O10 100.2(2) . . ?
O4 Zn2 N3 149.8(3) . . ?
O4 Zn2 N4 89.3(3) . . ?
O10 Zn2 Ce1 86.28(18) . . ?
O10 Zn2 O3 107.9(2) . . ?
O10 Zn2 N3 110.0(3) . . ?
O10 Zn2 N4 111.1(3) . . ?
N3 Zn2 Ce1 134.9(2) . . ?
N3 Zn2 N4 82.1(3) . . ?
N4 Zn2 Ce1 132.2(2) . . ?
O5 Zn3 Ce1 44.22(15) . . ?
O5 Zn3 N5 89.6(3) . . ?
O5 Zn3 N6 143.1(3) . . ?
O6 Zn3 Ce1 42.83(17) . . ?
O6 Zn3 O5 81.1(2) . . ?
O6 Zn3 O12 102.0(2) . . ?
O6 Zn3 N5 154.2(3) . . ?
O6 Zn3 N6 90.4(3) . . ?
O12 Zn3 Ce1 92.70(17) . . ?
O12 Zn3 O5 108.4(2) . . ?
O12 Zn3 N5 103.8(3) . . ?
O12 Zn3 N6 108.5(3) . . ?
N5 Zn3 Ce1 133.8(2) . . ?
N6 Zn3 Ce1 132.5(3) . . ?
N6 Zn3 N5 82.7(3) . . ?
Zn1 O1 Ce1 101.0(2) . . ?
C48 O1 Ce1 122.3(5) . . ?
C48 O1 Zn1 117.3(5) . . ?
Zn1 O2 Ce1 103.8(2) . . ?
C11 O2 Ce1 126.2(5) . . ?
C11 O2 Zn1 123.2(5) . . ?
Zn2 O3 Ce1 100.2(2) . . ?
C16 O3 Ce1 123.6(5) . . ?
C16 O3 Zn2 119.6(5) . . ?
Zn2 O4 Ce1 104.0(2) . . ?
C27 O4 Ce1 127.0(5) . . ?
C27 O4 Zn2 128.9(5) . . ?
Zn3 O5 Ce1 102.6(2) . . ?
C32 O5 Ce1 123.6(5) . . ?
C32 O5 Zn3 118.4(5) . . ?
Zn3 O6 Ce1 105.0(2) . . ?
C43 O6 Ce1 126.7(5) . . ?
C43 O6 Zn3 128.4(5) . . ?
C50 O7 Ce1 144.2(6) . . ?
C50 O8 Zn1 122.5(6) . . ?
C52 O9 Ce1 133.3(6) . . ?
C52 O10 Zn2 121.2(6) . . ?
C54 O11 Ce1 149.0(6) . . ?
C54 O12 Zn3 117.1(5) . . ?
C2 N1 Zn1 106.5(9) . . ?
C2 N1 C1 34.1(9) . . ?
C1 N1 Zn1 111.6(8) . . ?
C49 N1 Zn1 123.2(7) . . ?
C49 N1 C2 124.3(11) . . ?
C49 N1 C1 124.5(10) . . ?
C10 N2 Zn1 125.3(6) . . ?
C10 N2 C8 123.5(12) . . ?
C10 N2 C9 122.5(11) . . ?
C8 N2 Zn1 109.2(11) . . ?
C8 N2 C9 27.8(9) . . ?
C9 N2 Zn1 110.7(9) . . ?
C17 N3 Zn2 125.4(6) . . ?
C17 N3 C18 123.7(7) . . ?
C18 N3 Zn2 110.8(5) . . ?
C25 N4 Zn2 105.1(8) . . ?
C24 N4 Zn2 113.2(7) . . ?
C24 N4 C25 37.1(9) . . ?
C26 N4 Zn2 126.9(7) . . ?
C26 N4 C25 126.6(9) . . ?
C26 N4 C24 115.5(10) . . ?
C33 N5 Zn3 125.2(6) . . ?
C33 N5 C34 125.1(8) . . ?
C34 N5 Zn3 109.6(6) . . ?
C40 N6 Zn3 115.2(10) . . ?
C40 N6 C41 34.4(9) . . ?
C41 N6 Zn3 103.4(8) . . ?
C42 N6 Zn3 126.4(7) . . ?
C42 N6 C40 115.4(12) . . ?
C42 N6 C41 128.6(10) . . ?
N1 C2 H2 112.4 . . ?
N1 C2 C3 112.3(13) . . ?
N1 C2 C9 101.4(15) . . ?
C1 C2 N1 75.9(19) . . ?
C1 C2 H2 165.0 . . ?
C1 C2 C3 73.5(18) . . ?
C1 C2 C8 81(2) . . ?
C1 C2 C9 52.7(18) . . ?
C3 C2 H2 112.4 . . ?
C8 C2 N1 115.8(16) . . ?
C8 C2 H2 84.4 . . ?
C8 C2 C3 116.5(16) . . ?
C8 C2 C9 28.1(10) . . ?
C9 C2 H2 112.4 . . ?
C9 C2 C3 105.0(15) . . ?
N1 C1 H1 110.8 . . ?
N1 C1 C3 109.6(14) . . ?
C2 C1 N1 70.0(19) . . ?
C2 C1 H1 174.8 . . ?
C2 C1 C3 73(2) . . ?
C2 C1 C8 64(2) . . ?
C2 C1 C9 92(3) . . ?
C3 C1 H1 110.8 . . ?
C8 C1 N1 105.7(15) . . ?
C8 C1 H1 110.8 . . ?
C8 C1 C3 108.8(17) . . ?
C9 C1 N1 115.6(16) . . ?
C9 C1 H1 83.0 . . ?
C9 C1 C3 123.5(18) . . ?
C9 C1 C8 27.9(12) . . ?
C2 C3 C1 33.4(9) . . ?
C2 C3 H3AA 108.0 . . ?
C2 C3 H3AB 108.0 . . ?
C2 C3 H3BC 82.4 . . ?
C2 C3 H3BD 138.1 . . ?
C2 C3 C4 117.1(13) . . ?
C1 C3 H3AA 85.4 . . ?
C1 C3 H3AB 140.0 . . ?
C1 C3 H3BC 108.4 . . ?
C1 C3 H3BD 108.4 . . ?
C1 C3 C4 103.3(13) . . ?
H3AA C3 H3AB 107.3 . . ?
H3AA C3 H3BC 94.0 . . ?
H3AA C3 H3BD 32.8 . . ?
H3AB C3 H3BC 34.9 . . ?
H3AB C3 H3BD 101.1 . . ?
H3BC C3 H3BD 107.5 . . ?
C5 C3 C2 106.3(13) . . ?
C5 C3 C1 115.3(12) . . ?
C5 C3 H3AA 141.0 . . ?
C5 C3 H3AB 78.6 . . ?
C5 C3 H3BC 108.4 . . ?
C5 C3 H3BD 108.4 . . ?
C5 C3 C4 37.7(11) . . ?
C4 C3 H3AA 108.0 . . ?
C4 C3 H3AB 108.0 . . ?
C4 C3 H3BC 142.5 . . ?
C4 C3 H3BD 80.0 . . ?
C3 C5 H5A 109.1 . . ?
C3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 C3 77(2) . . ?
C4 C5 H5A 171.1 . . ?
C4 C5 H5B 75.0 . . ?
C4 C5 C6 62.1(18) . . ?
C6 C5 C3 112.5(15) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 C3 65.1(18) . . ?
C5 C4 H4A 74.7 . . ?
C5 C4 H4B 174.2 . . ?
C5 C4 C6 74.2(19) . . ?
H4A C4 H4B 107.9 . . ?
C6 C4 C3 112.1(15) . . ?
C6 C4 H4A 109.2 . . ?
C6 C4 H4B 109.2 . . ?
C5 C6 H6BC 108.0 . . ?
C5 C6 H6BD 108.0 . . ?
C5 C6 H6AA 135.3 . . ?
C5 C6 H6AB 67.3 . . ?
C5 C6 C7 117.1(11) . . ?
C4 C6 C5 43.7(13) . . ?
C4 C6 H6BC 65.7 . . ?
C4 C6 H6BD 130.4 . . ?
C4 C6 H6AA 107.1 . . ?
C4 C6 H6AB 107.1 . . ?
C4 C6 C7 121.1(14) . . ?
H6BC C6 H6BD 107.3 . . ?
H6BC C6 H6AA 48.4 . . ?
H6BC C6 H6AB 142.0 . . ?
H6BD C6 H6AA 61.4 . . ?
H6BD C6 H6AB 47.0 . . ?
H6AA C6 H6AB 106.8 . . ?
C7 C6 H6BC 108.0 . . ?
C7 C6 H6BD 108.0 . . ?
C7 C6 H6AA 107.1 . . ?
C7 C6 H6AB 107.1 . . ?
C6 C7 H7BC 108.5 . . ?
C6 C7 H7BD 108.5 . . ?
C6 C7 H7AA 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C6 C7 C9 112.9(11) . . ?
H7BC C7 H7BD 107.5 . . ?
H7BC C7 H7AA 81.3 . . ?
H7BC C7 H7AB 28.8 . . ?
H7BD C7 H7AA 28.0 . . ?
H7BD C7 H7AB 130.4 . . ?
H7AA C7 H7AB 107.8 . . ?
C8 C7 C6 115.0(12) . . ?
C8 C7 H7BC 108.5 . . ?
C8 C7 H7BD 108.5 . . ?
C8 C7 H7AA 127.9 . . ?
C8 C7 H7AB 83.2 . . ?
C8 C7 C9 27.4(9) . . ?
C9 C7 H7BC 130.2 . . ?
C9 C7 H7BD 84.4 . . ?
C9 C7 H7AA 109.0 . . ?
C9 C7 H7AB 109.0 . . ?
N2 C10 H10 118.0 . . ?
N2 C10 C12 124.1(9) . . ?
C12 C10 H10 118.0 . . ?
C13 C12 C10 117.7(8) . . ?
C11 C12 C10 123.5(8) . . ?
C11 C12 C13 118.8(8) . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(9) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(9) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C17 117.8(8) . . ?
C16 C15 C14 119.4(8) . . ?
C16 C15 C17 122.8(8) . . ?
O3 C16 C15 125.9(7) . . ?
O3 C16 C11 114.4(7) . . ?
C15 C16 C11 119.7(7) . . ?
O2 C11 C12 125.4(8) . . ?
O2 C11 C16 114.8(7) . . ?
C12 C11 C16 119.7(8) . . ?
N3 C17 C15 124.1(8) . . ?
N3 C17 H17 118.0 . . ?
C15 C17 H17 118.0 . . ?
N3 C18 H18 95.3 . . ?
N3 C18 H18A 97.1 . . ?
N3 C18 C25 114.9(9) . . ?
N3 C18 C24 112.6(9) . . ?
H18 C18 H18A 154.1 . . ?
C19 C18 N3 122.4(8) . . ?
C19 C18 H18 95.3 . . ?
C19 C18 H18A 97.1 . . ?
C19 C18 C25 120.2(10) . . ?
C19 C18 C24 120.5(10) . . ?
C25 C18 H18 95.3 . . ?
C25 C18 H18A 58.9 . . ?
C24 C18 H18 57.1 . . ?
C24 C18 H18A 97.1 . . ?
C24 C18 C25 38.2(9) . . ?
C18 C19 H19A 108.0 . . ?
C18 C19 H19B 108.0 . . ?
C18 C19 C20 117.2(9) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20C 107.6 . . ?
C19 C20 H20D 107.6 . . ?
C19 C20 H20A 107.0 . . ?
C19 C20 H20B 107.0 . . ?
C19 C20 C21 119.0(11) . . ?
H20C C20 H20D 107.0 . . ?
H20C C20 H20A 137.1 . . ?
H20C C20 H20B 38.2 . . ?
H20D C20 H20A 37.4 . . ?
H20D C20 H20B 71.0 . . ?
H20A C20 H20B 106.7 . . ?
C21 C20 H20C 107.6 . . ?
C21 C20 H20D 107.6 . . ?
C21 C20 H20A 76.2 . . ?
C21 C20 H20B 131.1 . . ?
C22 C20 C19 121.4(12) . . ?
C22 C20 H20C 75.0 . . ?
C22 C20 H20D 128.1 . . ?
C22 C20 H20A 107.0 . . ?
C22 C20 H20B 107.0 . . ?
C22 C20 C21 34.2(11) . . ?
H23A C23 H23B 108.5 . . ?
H23A C23 H23C 169.4 . . ?
H23A C23 H23D 61.8 . . ?
H23B C23 H23C 61.4 . . ?
H23B C23 H23D 46.7 . . ?
H23C C23 H23D 108.0 . . ?
C25 C23 H23A 110.2 . . ?
C25 C23 H23B 110.2 . . ?
C25 C23 H23C 72.8 . . ?
C25 C23 H23D 125.3 . . ?
C25 C23 C24 36.8(9) . . ?
C25 C23 C22 107.8(12) . . ?
C24 C23 H23A 73.5 . . ?
C24 C23 H23B 126.7 . . ?
C24 C23 H23C 109.4 . . ?
C24 C23 H23D 109.4 . . ?
C24 C23 C22 119.0(12) . . ?
C21 C23 H23A 78.0 . . ?
C21 C23 H23B 121.5 . . ?
C21 C23 H23C 109.4 . . ?
C21 C23 H23D 109.4 . . ?
C21 C23 C25 122.0(12) . . ?
C21 C23 C24 111.2(12) . . ?
C21 C23 C22 32.1(10) . . ?
C22 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C22 C23 H23C 77.7 . . ?
C22 C23 H23D 126.2 . . ?
N4 C25 H25 108.5 . . ?
C18 C25 N4 106.7(11) . . ?
C18 C25 C23 112.1(12) . . ?
C18 C25 H25 108.5 . . ?
C23 C25 N4 112.4(13) . . ?
C23 C25 H25 108.5 . . ?
C24 C25 N4 69.1(16) . . ?
C24 C25 C18 70.7(15) . . ?
C24 C25 C23 74.6(15) . . ?
C24 C25 H25 176.8 . . ?
N4 C24 C23 111.9(12) . . ?
N4 C24 H24 108.8 . . ?
C18 C24 N4 109.1(12) . . ?
C18 C24 C23 109.3(14) . . ?
C18 C24 H24 108.8 . . ?
C23 C24 H24 108.8 . . ?
C25 C24 N4 73.9(16) . . ?
C25 C24 C18 71.0(16) . . ?
C25 C24 C23 68.7(16) . . ?
C25 C24 H24 177.0 . . ?
N4 C26 H26 117.3 . . ?
N4 C26 C28 125.4(8) . . ?
C28 C26 H26 117.3 . . ?
C29 C28 C26 118.3(8) . . ?
C27 C28 C26 123.5(8) . . ?
C27 C28 C29 117.9(9) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(9) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(9) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C33 118.4(8) . . ?
C32 C31 C30 118.2(9) . . ?
C32 C31 C33 123.4(8) . . ?
O5 C32 C31 125.4(8) . . ?
O5 C32 C27 115.2(7) . . ?
C31 C32 C27 119.4(8) . . ?
O4 C27 C28 125.2(8) . . ?
O4 C27 C32 113.6(7) . . ?
C28 C27 C32 121.2(8) . . ?
N5 C33 C31 123.6(8) . . ?
N5 C33 H33 118.2 . . ?
C31 C33 H33 118.2 . . ?
N5 C34 H34A 95.2 . . ?
N5 C34 H34 96.6 . . ?
N5 C34 C35 119.9(9) . . ?
N5 C34 C40 116.0(10) . . ?
H34A C34 H34 156.2 . . ?
C35 C34 H34A 95.2 . . ?
C35 C34 H34 96.6 . . ?
C35 C34 C40 121.6(11) . . ?
C40 C34 H34A 95.2 . . ?
C40 C34 H34 61.0 . . ?
C41 C34 N5 114.8(10) . . ?
C41 C34 H34A 59.6 . . ?
C41 C34 H34 96.6 . . ?
C41 C34 C35 121.3(11) . . ?
C41 C34 C40 35.6(9) . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C34 C35 C36 114.4(10) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36A 107.1 . . ?
C35 C36 H36B 107.1 . . ?
C35 C36 H36C 107.2 . . ?
C35 C36 H36D 107.2 . . ?
C35 C36 C37 120.4(12) . . ?
H36A C36 H36B 106.8 . . ?
H36A C36 H36C 138.8 . . ?
H36A C36 H36D 40.4 . . ?
H36B C36 H36C 40.5 . . ?
H36B C36 H36D 68.2 . . ?
H36C C36 H36D 106.8 . . ?
C38 C36 C35 120.7(12) . . ?
C38 C36 H36A 107.1 . . ?
C38 C36 H36B 107.1 . . ?
C38 C36 H36C 73.2 . . ?
C38 C36 H36D 130.0 . . ?
C38 C36 C37 36.3(11) . . ?
C37 C36 H36A 73.3 . . ?
C37 C36 H36B 130.4 . . ?
C37 C36 H36C 107.2 . . ?
C37 C36 H36D 107.2 . . ?
H39C C39 H39D 107.9 . . ?
H39C C39 H39A 60.9 . . ?
H39C C39 H39B 47.9 . . ?
H39D C39 H39A 168.7 . . ?
H39D C39 H39B 60.0 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39C 109.1 . . ?
C40 C39 H39D 109.1 . . ?
C40 C39 H39A 76.8 . . ?
C40 C39 H39B 124.7 . . ?
C40 C39 C41 33.9(9) . . ?
C40 C39 C38 118.5(14) . . ?
C40 C39 C37 112.3(15) . . ?
C41 C39 H39C 125.7 . . ?
C41 C39 H39D 75.6 . . ?
C41 C39 H39A 110.6 . . ?
C41 C39 H39B 110.6 . . ?
C41 C39 C38 105.6(13) . . ?
C38 C39 H39C 128.1 . . ?
C38 C39 H39D 75.5 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C37 C39 H39C 109.1 . . ?
C37 C39 H39D 109.1 . . ?
C37 C39 H39A 76.2 . . ?
C37 C39 H39B 122.6 . . ?
C37 C39 C41 120.8(15) . . ?
C37 C39 C38 34.4(10) . . ?
N6 C40 C34 109.0(14) . . ?
N6 C40 C39 117.9(16) . . ?
N6 C40 H40 105.4 . . ?
C34 C40 H40 105.4 . . ?
C39 C40 C34 112.6(15) . . ?
C39 C40 H40 105.4 . . ?
C41 C40 N6 78.2(18) . . ?
C41 C40 C34 67(2) . . ?
C41 C40 C39 78(2) . . ?
C41 C40 H40 172.7 . . ?
N6 C41 C39 108.4(12) . . ?
N6 C41 H41 109.1 . . ?
C34 C41 N6 108.6(12) . . ?
C34 C41 C39 112.5(12) . . ?
C34 C41 H41 109.1 . . ?
C39 C41 H41 109.1 . . ?
C40 C41 N6 67.4(18) . . ?
C40 C41 C34 77(2) . . ?
C40 C41 C39 68.2(18) . . ?
C40 C41 H41 173.8 . . ?
N6 C42 H42 117.1 . . ?
N6 C42 C44 125.8(9) . . ?
C44 C42 H42 117.1 . . ?
C45 C44 C42 119.5(9) . . ?
C45 C44 C43 117.2(9) . . ?
C43 C44 C42 123.3(9) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.3(9) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(9) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C49 118.6(9) . . ?
C48 C47 C46 118.8(9) . . ?
C48 C47 C49 122.6(9) . . ?
O1 C48 C47 125.0(8) . . ?
O1 C48 C43 115.8(7) . . ?
C47 C48 C43 119.2(8) . . ?
O6 C43 C44 125.1(9) . . ?
O6 C43 C48 113.9(8) . . ?
C44 C43 C48 120.9(8) . . ?
N1 C49 C47 125.2(10) . . ?
N1 C49 H49 117.4 . . ?
C47 C49 H49 117.4 . . ?
O11 C54 O12 125.4(8) . . ?
O11 C54 C55 119.4(8) . . ?
O12 C54 C55 115.2(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O9 C52 O10 124.9(8) . . ?
O9 C52 C53 118.7(8) . . ?
O10 C52 C53 116.4(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C50 C51 119.9(9) . . ?
O8 C50 O7 125.5(8) . . ?
O8 C50 C51 114.6(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C23 C21 C20 112.7(14) . . ?
C23 C21 H21A 109.0 . . ?
C23 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 65(2) . . ?
C22 C21 C23 82(3) . . ?
C22 C21 H21A 169.3 . . ?
C22 C21 H21B 67.8 . . ?
C36 C38 C39 115.6(14) . . ?
C36 C38 H38A 108.4 . . ?
C36 C38 H38B 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C37 C38 C36 82(3) . . ?
C37 C38 C39 69(2) . . ?
C37 C38 H38A 169.6 . . ?
C37 C38 H38B 65.4 . . ?
C20 C22 C23 112.8(14) . . ?
C20 C22 H22A 109.0 . . ?
C20 C22 H22B 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 C20 81(2) . . ?
C21 C22 C23 66(2) . . ?
C21 C22 H22A 170.0 . . ?
C21 C22 H22B 67.2 . . ?
H22A C22 H22B 107.8 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C39 C37 C36 110.4(15) . . ?
C39 C37 H37A 109.6 . . ?
C39 C37 H37B 109.6 . . ?
C38 C37 C36 62(2) . . ?
C38 C37 C39 77(2) . . ?
C38 C37 H37A 171.4 . . ?
C38 C37 H37B 74.1 . . ?
H37A C37 H37B 108.1 . . ?
N2 C8 C1 103.2(17) . . ?
N2 C8 H8 109.3 . . ?
C2 C8 N2 113.6(18) . . ?
C2 C8 C1 35.1(11) . . ?
C2 C8 C7 124.4(17) . . ?
C2 C8 H8 74.2 . . ?
C1 C8 H8 109.3 . . ?
C7 C8 N2 116.5(16) . . ?
C7 C8 C1 109.0(16) . . ?
C7 C8 H8 109.3 . . ?
C9 C8 N2 76(3) . . ?
C9 C8 C2 87(4) . . ?
C9 C8 C1 52(3) . . ?
C9 C8 C7 82(3) . . ?
C9 C8 H8 161.4 . . ?
N2 C9 C2 105.4(15) . . ?
N2 C9 C7 111.6(15) . . ?
N2 C9 H9 109.8 . . ?
C2 C9 C7 110.3(17) . . ?
C2 C9 H9 109.8 . . ?
C1 C9 N2 120.2(18) . . ?
C1 C9 C2 35.3(13) . . ?
C1 C9 C7 122.8(19) . . ?
C1 C9 H9 74.5 . . ?
C7 C9 H9 109.8 . . ?
C8 C9 N2 76(3) . . ?
C8 C9 C2 65(3) . . ?
C8 C9 C1 100(4) . . ?
C8 C9 C7 70(3) . . ?
C8 C9 H9 173.5 . . ?
H13A O13 H13B 104.5 . . ?
Cl2 C56 H56 108.6 . . ?
Cl3 C56 Cl2 110.8(7) . . ?
Cl3 C56 H56 108.6 . . ?
Cl1 C56 Cl2 109.9(8) . . ?
Cl1 C56 Cl3 110.4(7) . . ?
Cl1 C56 H56 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C48 C47 -164.8(7) . . . . ?
Ce1 O1 C48 C43 13.0(10) . . . . ?
Ce1 O2 C11 C12 177.1(7) . . . . ?
Ce1 O2 C11 C16 -0.2(11) . . . . ?
Ce1 O3 C16 C15 166.6(7) . . . . ?
Ce1 O3 C16 C11 -14.7(10) . . . . ?
Ce1 O4 C27 C28 -179.7(6) . . . . ?
Ce1 O4 C27 C32 1.7(9) . . . . ?
Ce1 O5 C32 C31 172.5(6) . . . . ?
Ce1 O5 C32 C27 -10.3(9) . . . . ?
Ce1 O6 C43 C44 171.2(7) . . . . ?
Ce1 O6 C43 C48 -6.9(10) . . . . ?
Ce1 O7 C50 O8 -5.2(19) . . . . ?
Ce1 O7 C50 C51 176.0(8) . . . . ?
Ce1 O9 C52 O10 49.9(13) . . . . ?
Ce1 O9 C52 C53 -130.1(7) . . . . ?
Ce1 O11 C54 O12 8.1(16) . . . . ?
Ce1 O11 C54 C55 -170.3(7) . . . . ?
Zn1 O1 C48 C47 -39.4(11) . . . . ?
Zn1 O1 C48 C43 138.5(6) . . . . ?
Zn1 O2 C11 C12 30.9(13) . . . . ?
Zn1 O2 C11 C16 -146.4(6) . . . . ?
Zn1 O8 C50 O7 3.9(16) . . . . ?
Zn1 O8 C50 C51 -177.3(8) . . . . ?
Zn1 N1 C2 C1 -104.2(18) . . . . ?
Zn1 N1 C2 C3 -169.3(11) . . . . ?
Zn1 N1 C2 C8 -32(2) . . . . ?
Zn1 N1 C2 C9 -57.7(15) . . . . ?
Zn1 N1 C1 C2 87.8(19) . . . . ?
Zn1 N1 C1 C3 150.6(11) . . . . ?
Zn1 N1 C1 C8 33.5(19) . . . . ?
Zn1 N1 C1 C9 5(3) . . . . ?
Zn1 N1 C49 C47 3.9(19) . . . . ?
Zn1 N2 C10 C12 0.9(19) . . . . ?
Zn1 N2 C8 C2 17(2) . . . . ?
Zn1 N2 C8 C1 52.9(17) . . . . ?
Zn1 N2 C8 C7 172.3(13) . . . . ?
Zn1 N2 C8 C9 98(3) . . . . ?
Zn1 N2 C9 C2 -33.9(18) . . . . ?
Zn1 N2 C9 C1 1(3) . . . . ?
Zn1 N2 C9 C7 -153.7(11) . . . . ?
Zn1 N2 C9 C8 -92(3) . . . . ?
Zn2 O3 C16 C15 38.2(11) . . . . ?
Zn2 O3 C16 C11 -143.1(6) . . . . ?
Zn2 O4 C27 C28 -2.4(12) . . . . ?
Zn2 O4 C27 C32 178.9(5) . . . . ?
Zn2 O10 C52 O9 -8.4(12) . . . . ?
Zn2 O10 C52 C53 171.6(6) . . . . ?
Zn2 N3 C17 C15 -1.3(12) . . . . ?
Zn2 N3 C18 C19 -167.7(9) . . . . ?
Zn2 N3 C18 C25 -5.7(12) . . . . ?
Zn2 N3 C18 C24 36.2(12) . . . . ?
Zn2 N4 C25 C18 -47.6(12) . . . . ?
Zn2 N4 C25 C23 -170.8(9) . . . . ?
Zn2 N4 C25 C24 -108.6(14) . . . . ?
Zn2 N4 C24 C18 21.7(17) . . . . ?
Zn2 N4 C24 C23 142.8(10) . . . . ?
Zn2 N4 C24 C25 84.4(15) . . . . ?
Zn2 N4 C26 C28 1.4(18) . . . . ?
Zn3 O5 C32 C31 41.5(10) . . . . ?
Zn3 O5 C32 C27 -141.3(6) . . . . ?
Zn3 O6 C43 C44 -7.3(13) . . . . ?
Zn3 O6 C43 C48 174.6(6) . . . . ?
Zn3 O12 C54 O11 0.9(11) . . . . ?
Zn3 O12 C54 C55 179.3(5) . . . . ?
Zn3 N5 C33 C31 4.4(13) . . . . ?
Zn3 N5 C34 C35 -168.9(9) . . . . ?
Zn3 N5 C34 C40 28.7(14) . . . . ?
Zn3 N5 C34 C41 -10.9(13) . . . . ?
Zn3 N6 C40 C34 15.6(19) . . . . ?
Zn3 N6 C40 C39 145.7(14) . . . . ?
Zn3 N6 C40 C41 76(2) . . . . ?
Zn3 N6 C41 C34 -48.7(12) . . . . ?
Zn3 N6 C41 C39 -171.2(9) . . . . ?
Zn3 N6 C41 C40 -115.4(19) . . . . ?
Zn3 N6 C42 C44 0.4(17) . . . . ?
O1 C48 C43 O6 -4.3(11) . . . . ?
O1 C48 C43 C44 177.5(8) . . . . ?
O3 C16 C11 O2 9.4(12) . . . . ?
O3 C16 C11 C12 -168.0(9) . . . . ?
O5 C32 C27 O4 5.4(10) . . . . ?
O5 C32 C27 C28 -173.3(7) . . . . ?
N1 C2 C1 C3 -118.9(9) . . . . ?
N1 C2 C1 C8 119.7(13) . . . . ?
N1 C2 C1 C9 116.6(15) . . . . ?
N1 C2 C3 C1 66.6(19) . . . . ?
N1 C2 C3 C5 178.0(15) . . . . ?
N1 C2 C3 C4 139.0(15) . . . . ?
N1 C2 C8 N2 10(3) . . . . ?
N1 C2 C8 C1 -69(2) . . . . ?
N1 C2 C8 C7 -142.7(18) . . . . ?
N1 C2 C8 C9 -64(3) . . . . ?
N1 C2 C9 N2 58.8(18) . . . . ?
N1 C2 C9 C1 -62(2) . . . . ?
N1 C2 C9 C7 179.4(12) . . . . ?
N1 C2 C9 C8 124(3) . . . . ?
N1 C1 C3 C2 -60.8(19) . . . . ?
N1 C1 C3 C5 -142.1(16) . . . . ?
N1 C1 C3 C4 179.9(15) . . . . ?
N1 C1 C8 N2 -54(2) . . . . ?
N1 C1 C8 C2 58.0(19) . . . . ?
N1 C1 C8 C7 -178.8(14) . . . . ?
N1 C1 C8 C9 -115(3) . . . . ?
N1 C1 C9 N2 -4(4) . . . . ?
N1 C1 C9 C2 69(2) . . . . ?
N1 C1 C9 C7 147.6(17) . . . . ?
N1 C1 C9 C8 75(4) . . . . ?
N2 C10 C12 C13 168.0(12) . . . . ?
N2 C10 C12 C11 -12(2) . . . . ?
N2 C8 C9 C2 -115.1(13) . . . . ?
N2 C8 C9 C1 -118.9(18) . . . . ?
N2 C8 C9 C7 119.7(11) . . . . ?
N3 C18 C19 C20 179.2(9) . . . . ?
N3 C18 C25 N4 35.4(15) . . . . ?
N3 C18 C25 C23 158.9(10) . . . . ?
N3 C18 C25 C24 95.4(16) . . . . ?
N3 C18 C24 N4 -37.5(17) . . . . ?
N3 C18 C24 C23 -160.2(10) . . . . ?
N3 C18 C24 C25 -102.1(16) . . . . ?
N4 C25 C24 C18 117.4(9) . . . . ?
N4 C25 C24 C23 -122.0(9) . . . . ?
N4 C26 C28 C29 179.7(11) . . . . ?
N4 C26 C28 C27 6.1(18) . . . . ?
N5 C34 C35 C36 179.5(10) . . . . ?
N5 C34 C40 N6 -29(2) . . . . ?
N5 C34 C40 C39 -162.2(11) . . . . ?
N5 C34 C40 C41 -97.0(19) . . . . ?
N5 C34 C41 N6 40.1(16) . . . . ?
N5 C34 C41 C39 160.1(10) . . . . ?
N5 C34 C41 C40 100.6(18) . . . . ?
N6 C40 C41 C34 -116.7(10) . . . . ?
N6 C40 C41 C39 122.3(12) . . . . ?
N6 C42 C44 C45 -176.1(11) . . . . ?
N6 C42 C44 C43 4.1(18) . . . . ?
C2 N1 C1 C3 63(2) . . . . ?
C2 N1 C1 C8 -54(2) . . . . ?
C2 N1 C1 C9 -82(3) . . . . ?
C2 N1 C49 C47 152.9(14) . . . . ?
C2 C1 C3 C5 -81(2) . . . . ?
C2 C1 C3 C4 -119(2) . . . . ?
C2 C1 C8 N2 -112(2) . . . . ?
C2 C1 C8 C7 123(2) . . . . ?
C2 C1 C8 C9 -173(4) . . . . ?
C2 C1 C9 N2 -73(3) . . . . ?
C2 C1 C9 C7 79(3) . . . . ?
C2 C1 C9 C8 6(4) . . . . ?
C2 C3 C5 C4 -113(2) . . . . ?
C2 C3 C5 C6 -61(2) . . . . ?
C2 C3 C4 C5 82(2) . . . . ?
C2 C3 C4 C6 23(2) . . . . ?
C2 C8 C9 N2 115.1(13) . . . . ?
C2 C8 C9 C1 -4(2) . . . . ?
C2 C8 C9 C7 -125.2(14) . . . . ?
C1 N1 C2 C3 -65.1(18) . . . . ?
C1 N1 C2 C8 72(2) . . . . ?
C1 N1 C2 C9 46.5(17) . . . . ?
C1 N1 C49 C47 -165.5(15) . . . . ?
C1 C2 C3 C5 111(2) . . . . ?
C1 C2 C3 C4 72(2) . . . . ?
C1 C2 C8 N2 79(2) . . . . ?
C1 C2 C8 C7 -73(3) . . . . ?
C1 C2 C8 C9 5(3) . . . . ?
C1 C2 C9 N2 121(3) . . . . ?
C1 C2 C9 C7 -118(2) . . . . ?
C1 C2 C9 C8 -173(4) . . . . ?
C1 C3 C5 C4 -79(2) . . . . ?
C1 C3 C5 C6 -27(3) . . . . ?
C1 C3 C4 C5 114(2) . . . . ?
C1 C3 C4 C6 55(2) . . . . ?
C1 C8 C9 N2 118.9(18) . . . . ?
C1 C8 C9 C2 4(2) . . . . ?
C1 C8 C9 C7 -121.4(18) . . . . ?
C3 C2 C1 N1 118.9(9) . . . . ?
C3 C2 C1 C8 -121.4(13) . . . . ?
C3 C2 C1 C9 -124.5(15) . . . . ?
C3 C2 C8 N2 145.3(15) . . . . ?
C3 C2 C8 C1 66(2) . . . . ?
C3 C2 C8 C7 -7(3) . . . . ?
C3 C2 C8 C9 71(3) . . . . ?
C3 C2 C9 N2 175.9(13) . . . . ?
C3 C2 C9 C1 55(2) . . . . ?
C3 C2 C9 C7 -63.5(19) . . . . ?
C3 C2 C9 C8 -119(3) . . . . ?
C3 C1 C8 N2 -172.0(14) . . . . ?
C3 C1 C8 C2 -60(2) . . . . ?
C3 C1 C8 C7 64(2) . . . . ?
C3 C1 C8 C9 127(3) . . . . ?
C3 C1 C9 N2 -144.1(19) . . . . ?
C3 C1 C9 C2 -71(3) . . . . ?
C3 C1 C9 C7 8(4) . . . . ?
C3 C1 C9 C8 -65(4) . . . . ?
C3 C5 C4 C6 124.3(11) . . . . ?
C3 C5 C6 C4 -61(2) . . . . ?
C3 C5 C6 C7 47(3) . . . . ?
C3 C4 C6 C5 54.0(17) . . . . ?
C3 C4 C6 C7 -44(3) . . . . ?
C5 C3 C4 C6 -59.1(18) . . . . ?
C5 C4 C6 C7 -98(2) . . . . ?
C5 C6 C7 C8 -10(2) . . . . ?
C5 C6 C7 C9 -40(2) . . . . ?
C4 C3 C5 C6 52.2(18) . . . . ?
C4 C5 C6 C7 108(2) . . . . ?
C4 C6 C7 C8 40(2) . . . . ?
C4 C6 C7 C9 10(2) . . . . ?
C6 C5 C4 C3 -124.3(11) . . . . ?
C6 C7 C8 N2 -162.6(15) . . . . ?
C6 C7 C8 C2 -11(3) . . . . ?
C6 C7 C8 C1 -46(2) . . . . ?
C6 C7 C8 C9 -92(3) . . . . ?
C6 C7 C9 N2 165.4(13) . . . . ?
C6 C7 C9 C2 49(2) . . . . ?
C6 C7 C9 C1 11(3) . . . . ?
C6 C7 C9 C8 100(3) . . . . ?
C7 C8 C9 N2 -119.7(11) . . . . ?
C7 C8 C9 C2 125.2(14) . . . . ?
C7 C8 C9 C1 121.4(18) . . . . ?
C10 N2 C8 C2 -178.2(16) . . . . ?
C10 N2 C8 C1 -142.7(16) . . . . ?
C10 N2 C8 C7 -23(2) . . . . ?
C10 N2 C8 C9 -97(3) . . . . ?
C10 N2 C9 C2 159.3(14) . . . . ?
C10 N2 C9 C1 -166(2) . . . . ?
C10 N2 C9 C7 40(2) . . . . ?
C10 N2 C9 C8 101(3) . . . . ?
C10 C12 C13 C14 -178.2(11) . . . . ?
C10 C12 C11 O2 -5.0(17) . . . . ?
C10 C12 C11 C16 172.1(10) . . . . ?
C12 C13 C14 C15 1.6(18) . . . . ?
C13 C12 C11 O2 174.9(10) . . . . ?
C13 C12 C11 C16 -8.0(15) . . . . ?
C13 C14 C15 C16 1.1(15) . . . . ?
C13 C14 C15 C17 179.9(10) . . . . ?
C14 C15 C16 O3 171.5(9) . . . . ?
C14 C15 C16 C11 -7.1(13) . . . . ?
C14 C15 C17 N3 167.8(9) . . . . ?
C15 C16 C11 O2 -171.9(8) . . . . ?
C15 C16 C11 C12 10.7(14) . . . . ?
C16 C15 C17 N3 -13.5(14) . . . . ?
C11 C12 C13 C14 1.9(18) . . . . ?
C17 N3 C18 C19 10.5(15) . . . . ?
C17 N3 C18 C25 172.5(11) . . . . ?
C17 N3 C18 C24 -145.7(11) . . . . ?
C17 C15 C16 O3 -7.3(14) . . . . ?
C17 C15 C16 C11 174.1(8) . . . . ?
C18 N3 C17 C15 -179.2(8) . . . . ?
C18 C19 C20 C21 21(2) . . . . ?
C18 C19 C20 C22 -18(2) . . . . ?
C18 C25 C24 N4 -117.4(9) . . . . ?
C18 C25 C24 C23 120.7(10) . . . . ?
C19 C18 C25 N4 -162.1(11) . . . . ?
C19 C18 C25 C23 -38.6(19) . . . . ?
C19 C18 C25 C24 -102.1(18) . . . . ?
C19 C18 C24 N4 165.8(11) . . . . ?
C19 C18 C24 C23 43.2(18) . . . . ?
C19 C18 C24 C25 101.3(17) . . . . ?
C19 C20 C21 C23 -36(2) . . . . ?
C19 C20 C21 C22 -104(2) . . . . ?
C19 C20 C22 C23 37(2) . . . . ?
C19 C20 C22 C21 96(2) . . . . ?
C20 C21 C22 C23 120.0(11) . . . . ?
C23 C25 C24 N4 122.0(9) . . . . ?
C23 C25 C24 C18 -120.7(10) . . . . ?
C23 C21 C22 C20 -120.0(11) . . . . ?
C25 N4 C24 C18 -62.7(16) . . . . ?
C25 N4 C24 C23 58.4(16) . . . . ?
C25 N4 C26 C28 165.3(12) . . . . ?
C25 C18 C19 C20 18.1(18) . . . . ?
C25 C18 C24 N4 64.5(15) . . . . ?
C25 C18 C24 C23 -58.1(16) . . . . ?
C25 C23 C24 N4 -61.4(16) . . . . ?
C25 C23 C24 C18 59.6(17) . . . . ?
C25 C23 C21 C20 13(3) . . . . ?
C25 C23 C21 C22 71(3) . . . . ?
C25 C23 C22 C20 -54.2(18) . . . . ?
C25 C23 C22 C21 -122(2) . . . . ?
C24 N4 C25 C18 61.1(14) . . . . ?
C24 N4 C25 C23 -62.2(15) . . . . ?
C24 N4 C26 C28 -153.0(13) . . . . ?
C24 C18 C19 C20 -26.5(19) . . . . ?
C24 C18 C25 N4 -60.0(15) . . . . ?
C24 C18 C25 C23 63.5(16) . . . . ?
C24 C23 C25 N4 59.0(16) . . . . ?
C24 C23 C25 C18 -61.2(15) . . . . ?
C24 C23 C21 C20 53(2) . . . . ?
C24 C23 C21 C22 111(2) . . . . ?
C24 C23 C22 C20 -16(2) . . . . ?
C24 C23 C22 C21 -84(2) . . . . ?
C26 N4 C25 C18 145.7(12) . . . . ?
C26 N4 C25 C23 22.5(19) . . . . ?
C26 N4 C25 C24 84.7(18) . . . . ?
C26 N4 C24 C18 179.7(12) . . . . ?
C26 N4 C24 C23 -59.2(18) . . . . ?
C26 N4 C24 C25 -117.6(16) . . . . ?
C26 C28 C29 C30 -175.7(10) . . . . ?
C26 C28 C27 O4 -5.7(15) . . . . ?
C26 C28 C27 C32 172.9(9) . . . . ?
C28 C29 C30 C31 0.9(17) . . . . ?
C29 C28 C27 O4 -179.3(8) . . . . ?
C29 C28 C27 C32 -0.8(13) . . . . ?
C29 C30 C31 C32 2.5(15) . . . . ?
C29 C30 C31 C33 -175.4(10) . . . . ?
C30 C31 C32 O5 172.2(8) . . . . ?
C30 C31 C32 C27 -4.9(12) . . . . ?
C30 C31 C33 N5 161.8(9) . . . . ?
C31 C32 C27 O4 -177.1(7) . . . . ?
C31 C32 C27 C28 4.2(12) . . . . ?
C32 C31 C33 N5 -16.0(14) . . . . ?
C27 C28 C29 C30 -1.7(15) . . . . ?
C33 N5 C34 C35 14.3(16) . . . . ?
C33 N5 C34 C40 -148.1(13) . . . . ?
C33 N5 C34 C41 172.3(12) . . . . ?
C33 C31 C32 O5 -10.0(13) . . . . ?
C33 C31 C32 C27 172.8(8) . . . . ?
C34 N5 C33 C31 -179.3(9) . . . . ?
C34 C35 C36 C38 -21(2) . . . . ?
C34 C35 C36 C37 21(2) . . . . ?
C34 C40 C41 N6 116.7(10) . . . . ?
C34 C40 C41 C39 -121.0(11) . . . . ?
C35 C34 C40 N6 168.6(12) . . . . ?
C35 C34 C40 C39 36(2) . . . . ?
C35 C34 C40 C41 100.9(19) . . . . ?
C35 C34 C41 N6 -162.2(11) . . . . ?
C35 C34 C41 C39 -42.2(19) . . . . ?
C35 C34 C41 C40 -102(2) . . . . ?
C35 C36 C38 C39 39(2) . . . . ?
C35 C36 C38 C37 101(2) . . . . ?
C35 C36 C37 C39 -40(2) . . . . ?
C35 C36 C37 C38 -102(2) . . . . ?
C36 C38 C37 C39 -121.8(12) . . . . ?
C39 C40 C41 N6 -122.3(12) . . . . ?
C39 C40 C41 C34 121.0(11) . . . . ?
C39 C38 C37 C36 121.8(12) . . . . ?
C40 N6 C41 C34 67(2) . . . . ?
C40 N6 C41 C39 -55.8(19) . . . . ?
C40 N6 C42 C44 -159.0(13) . . . . ?
C40 C34 C35 C36 -19.0(19) . . . . ?
C40 C34 C41 N6 -60.5(17) . . . . ?
C40 C34 C41 C39 59.5(16) . . . . ?
C40 C39 C41 N6 55.3(18) . . . . ?
C40 C39 C41 C34 -64.8(19) . . . . ?
C40 C39 C38 C36 -20(3) . . . . ?
C40 C39 C38 C37 -88(3) . . . . ?
C40 C39 C37 C36 55(2) . . . . ?
C40 C39 C37 C38 108(3) . . . . ?
C41 N6 C40 C34 -60.7(19) . . . . ?
C41 N6 C40 C39 69(2) . . . . ?
C41 N6 C42 C44 163.1(12) . . . . ?
C41 C34 C35 C36 23.0(18) . . . . ?
C41 C34 C40 N6 67.7(18) . . . . ?
C41 C34 C40 C39 -65.2(19) . . . . ?
C41 C39 C40 N6 -69(2) . . . . ?
C41 C39 C40 C34 58.9(19) . . . . ?
C41 C39 C38 C36 -54(2) . . . . ?
C41 C39 C38 C37 -122(3) . . . . ?
C41 C39 C37 C36 18(2) . . . . ?
C41 C39 C37 C38 71(3) . . . . ?
C42 N6 C40 C34 177.4(12) . . . . ?
C42 N6 C40 C39 -53(2) . . . . ?
C42 N6 C40 C41 -121.9(19) . . . . ?
C42 N6 C41 C34 145.6(12) . . . . ?
C42 N6 C41 C39 23.1(18) . . . . ?
C42 N6 C41 C40 79(2) . . . . ?
C42 C44 C45 C46 -172.1(11) . . . . ?
C42 C44 C43 O6 -0.5(15) . . . . ?
C42 C44 C43 C48 177.5(9) . . . . ?
C44 C45 C46 C47 -6.0(18) . . . . ?
C45 C44 C43 O6 179.7(9) . . . . ?
C45 C44 C43 C48 -2.3(14) . . . . ?
C45 C46 C47 C48 -1.3(16) . . . . ?
C45 C46 C47 C49 178.2(11) . . . . ?
C46 C47 C48 O1 -175.9(9) . . . . ?
C46 C47 C48 C43 6.3(14) . . . . ?
C46 C47 C49 N1 -163.5(13) . . . . ?
C47 C48 C43 O6 173.7(8) . . . . ?
C47 C48 C43 C44 -4.5(13) . . . . ?
C48 C47 C49 N1 16(2) . . . . ?
C43 C44 C45 C46 7.7(17) . . . . ?
C49 N1 C2 C1 102(2) . . . . ?
C49 N1 C2 C3 37(2) . . . . ?
C49 N1 C2 C8 174.5(17) . . . . ?
C49 N1 C2 C9 149.0(15) . . . . ?
C49 N1 C1 C2 -102(2) . . . . ?
C49 N1 C1 C3 -39(2) . . . . ?
C49 N1 C1 C8 -156.1(15) . . . . ?
C49 N1 C1 C9 176(2) . . . . ?
C49 C47 C48 O1 4.6(16) . . . . ?
C49 C47 C48 C43 -173.1(10) . . . . ?
C21 C20 C22 C23 -59.3(19) . . . . ?
C21 C23 C25 N4 141.9(16) . . . . ?
C21 C23 C25 C18 22(2) . . . . ?
C21 C23 C25 C24 83(2) . . . . ?
C21 C23 C24 N4 -176.9(15) . . . . ?
C21 C23 C24 C18 -55.9(18) . . . . ?
C21 C23 C24 C25 -115.5(19) . . . . ?
C21 C23 C22 C20 68(2) . . . . ?
C38 C36 C37 C39 62(2) . . . . ?
C38 C39 C40 N6 -144.4(17) . . . . ?
C38 C39 C40 C34 -16(2) . . . . ?
C38 C39 C40 C41 -75(2) . . . . ?
C38 C39 C41 N6 173.6(12) . . . . ?
C38 C39 C41 C34 53.5(17) . . . . ?
C38 C39 C41 C40 118(2) . . . . ?
C38 C39 C37 C36 -53(2) . . . . ?
C22 C20 C21 C23 68(2) . . . . ?
C22 C23 C25 N4 173.9(12) . . . . ?
C22 C23 C25 C18 53.7(17) . . . . ?
C22 C23 C25 C24 114.9(18) . . . . ?
C22 C23 C24 N4 -142.3(14) . . . . ?
C22 C23 C24 C18 -21.3(19) . . . . ?
C22 C23 C24 C25 -80.9(19) . . . . ?
C22 C23 C21 C20 -58(2) . . . . ?
C37 C36 C38 C39 -61(2) . . . . ?
C37 C39 C40 N6 178.0(17) . . . . ?
C37 C39 C40 C34 -54(2) . . . . ?
C37 C39 C40 C41 -113(2) . . . . ?
C37 C39 C41 N6 139.8(15) . . . . ?
C37 C39 C41 C34 20(2) . . . . ?
C37 C39 C41 C40 84(2) . . . . ?
C37 C39 C38 C36 69(2) . . . . ?
C8 N2 C10 C12 -161.0(14) . . . . ?
C8 N2 C9 C2 58(3) . . . . ?
C8 N2 C9 C1 93(4) . . . . ?
C8 N2 C9 C7 -62(3) . . . . ?
C8 C2 C1 N1 -119.7(13) . . . . ?
C8 C2 C1 C3 121.4(13) . . . . ?
C8 C2 C1 C9 -3.1(19) . . . . ?
C8 C2 C3 C1 -70(2) . . . . ?
C8 C2 C3 C5 41(2) . . . . ?
C8 C2 C3 C4 2(3) . . . . ?
C8 C2 C9 N2 -66(3) . . . . ?
C8 C2 C9 C1 173(4) . . . . ?
C8 C2 C9 C7 55(3) . . . . ?
C8 C1 C3 C2 54(2) . . . . ?
C8 C1 C3 C5 -27(2) . . . . ?
C8 C1 C3 C4 -65(2) . . . . ?
C8 C1 C9 N2 -79(3) . . . . ?
C8 C1 C9 C2 -6(4) . . . . ?
C8 C1 C9 C7 73(4) . . . . ?
C8 C7 C9 N2 65(3) . . . . ?
C8 C7 C9 C2 -52(3) . . . . ?
C8 C7 C9 C1 -89(4) . . . . ?
C9 N2 C10 C12 165.7(15) . . . . ?
C9 N2 C8 C2 -81(4) . . . . ?
C9 N2 C8 C1 -45(3) . . . . ?
C9 N2 C8 C7 74(3) . . . . ?
C9 C2 C1 N1 -116.6(15) . . . . ?
C9 C2 C1 C3 124.5(15) . . . . ?
C9 C2 C1 C8 3.1(19) . . . . ?
C9 C2 C3 C1 -42.7(18) . . . . ?
C9 C2 C3 C5 68.7(19) . . . . ?
C9 C2 C3 C4 30(2) . . . . ?
C9 C2 C8 N2 74(3) . . . . ?
C9 C2 C8 C1 -5(3) . . . . ?
C9 C2 C8 C7 -79(3) . . . . ?
C9 C1 C3 C2 81(3) . . . . ?
C9 C1 C3 C5 0(3) . . . . ?
C9 C1 C3 C4 -38(3) . . . . ?
C9 C1 C8 N2 61(3) . . . . ?
C9 C1 C8 C2 173(4) . . . . ?
C9 C1 C8 C7 -63(3) . . . . ?
C9 C7 C8 N2 -71(3) . . . . ?
C9 C7 C8 C2 81(4) . . . . ?
C9 C7 C8 C1 46(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.454 0.250 510 189 ' '
2 -0.250 0.466 0.750 510 189 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id FJW3108
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 / hexane (vapor)'
####################################################################### 
# 
# 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_6CeNi
_database_code_depnum_ccdc_archive 'CCDC 2103376'
loop_
_audit_author_name
_audit_author_address
'Haruki Nagae'
;Osaka University
Japan
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_6CeNi               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: Because of highly disordered solvent molecules, we performed SQUEEZE.
;
# Added during the CSD deposition process: Monday 16 August 2021 08:34 AM
# end Validation Reply Form


#==============================================================================
_chemical_name_common            6CeNi
_chemical_name_systematic        CeNi3L(OAc)3
_chemical_formula_moiety         'C34 H30 Ce N6 Ni3 O10, C2 H3 O2'
_chemical_formula_sum            'C36 H33 Ce N6 Ni3 O12'
_chemical_formula_weight         1057.93
_chemical_melting_point          >573
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3694(5)
_cell_length_b                   17.4057(11)
_cell_length_c                   18.0006(13)
_cell_angle_alpha                62.578(3)
_cell_angle_beta                 75.394(4)
_cell_angle_gamma                77.110(4)
_cell_volume                     2234.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27.5
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaaku,1995)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82021
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku_XtaLAB_P200_007
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8432
_reflns_number_total             10221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O7(0.75) O8(0.75) O14(0.25) O13(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C12(H12A,H12B), C2(H2A,H2B), C11(H11A,H11B),
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C20(H20), C13(H13), C23(H23), C28(H28), C27(H27), C3(H3), C7(H7),
 C10(H10), C8(H8), C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce01 Ce 0.26699(2) 0.26680(2) 0.26466(2) 0.02411(8) Uani 1 1 d . . . . .
Ni3 Ni 0.23180(6) 0.04036(3) 0.35656(3) 0.03116(13) Uani 1 1 d . . . . .
Ni1 Ni 0.32076(7) 0.36395(4) 0.39139(4) 0.03662(14) Uani 1 1 d . . . . .
Ni2 Ni 0.24009(7) 0.39899(4) 0.04505(3) 0.03927(15) Uani 1 1 d . . . . .
O4 O 0.2160(3) 0.2856(2) 0.12402(18) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.2216(4) 0.13499(19) 0.25357(18) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.2781(4) 0.11851(18) 0.38825(17) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.2835(4) 0.25755(19) 0.40628(19) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.3000(4) 0.40988(19) 0.13120(18) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.3190(4) 0.39669(19) 0.2785(2) 0.0402(7) Uani 1 1 d . . . . .
O9 O -0.0262(4) 0.2395(2) 0.3499(2) 0.0572(10) Uani 1 1 d . . . . .
O10 O -0.0007(4) 0.3697(2) 0.2530(2) 0.0562(10) Uani 1 1 d . . . . .
N5 N 0.1742(4) -0.0334(2) 0.3217(3) 0.0387(8) Uani 1 1 d . . . . .
C24 C 0.2966(5) 0.1791(3) 0.4767(2) 0.0312(9) Uani 1 1 d . . . . .
C15 C 0.2032(4) 0.2183(3) 0.1103(3) 0.0317(9) Uani 1 1 d . . . . .
C31 C 0.6306(5) 0.2208(3) 0.2233(3) 0.0383(10) Uani 1 1 d . . . . .
C14 C 0.2037(5) 0.1366(3) 0.1801(3) 0.0312(9) Uani 1 1 d . . . . .
C25 C 0.2862(5) 0.1070(3) 0.4665(3) 0.0321(9) Uani 1 1 d . . . . .
C33 C -0.0860(5) 0.3174(3) 0.3147(3) 0.0311(8) Uani 1 1 d . . . . .
N2 N 0.3618(5) 0.4717(3) 0.3728(3) 0.0489(11) Uani 1 1 d . . . . .
O7 O 0.5668(5) 0.2209(3) 0.2968(3) 0.0422(10) Uani 0.75 1 d . . P A 1
N4 N 0.1826(5) 0.3831(3) -0.0395(2) 0.0484(11) Uani 1 1 d . . . . .
N1 N 0.3203(5) 0.3281(3) 0.5055(3) 0.0439(10) Uani 1 1 d . . . . .
N3 N 0.2631(5) 0.5132(3) -0.0314(3) 0.0520(12) Uani 1 1 d . . . . .
N6 N 0.2486(4) -0.0529(2) 0.4603(2) 0.0396(9) Uani 1 1 d . . . . .
C34 C -0.2624(5) 0.3474(3) 0.3457(3) 0.0389(10) Uani 1 1 d . . . . .
H34A H -0.275328 0.334518 0.404606 0.058 Uiso 1 1 calc R U . . .
H34B H -0.337512 0.317572 0.338888 0.058 Uiso 1 1 calc R U . . .
H34C H -0.286677 0.409100 0.313207 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3036(5) 0.4857(3) 0.1368(3) 0.0390(11) Uani 1 1 d . . . . .
C29 C 0.3106(5) 0.1747(3) 0.5535(3) 0.0401(10) Uani 1 1 d . . . . .
C5 C 0.3214(5) 0.4770(3) 0.2133(3) 0.0395(11) Uani 1 1 d . . . . .
C32 C 0.8164(5) 0.1970(3) 0.2032(3) 0.0494(12) Uani 1 1 d . . . . .
H32A H 0.865385 0.247357 0.159173 0.074 Uiso 1 1 calc R U . . .
H32B H 0.837721 0.151657 0.184339 0.074 Uiso 1 1 calc R U . . .
H32C H 0.864020 0.176757 0.253247 0.074 Uiso 1 1 calc R U . . .
O8 O 0.5440(6) 0.2371(5) 0.1720(3) 0.0542(14) Uani 0.75 1 d . . P A 1
C30 C 0.3194(6) 0.2499(4) 0.5644(3) 0.0436(11) Uani 1 1 d . . . . .
H30 H 0.324851 0.241521 0.618654 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1600(6) -0.0186(3) 0.2483(3) 0.0470(12) Uani 1 1 d . . . . .
H20 H 0.135415 -0.064197 0.241422 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2408(6) -0.1378(3) 0.4610(4) 0.0483(12) Uani 1 1 d . . . . .
H22A H 0.190244 -0.177425 0.516786 0.058 Uiso 1 1 calc R U . . .
H22B H 0.351605 -0.164472 0.446613 0.058 Uiso 1 1 calc R U . . .
O12 O 0.3302(8) 0.7585(3) 0.2793(4) 0.0977(16) Uani 1 1 d . . . . .
C13 C 0.1647(6) 0.3131(4) -0.0382(3) 0.0507(13) Uani 1 1 d . . . . .
H13 H 0.139527 0.316481 -0.087181 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3403(6) 0.5494(3) 0.2237(4) 0.0544(14) Uani 1 1 d . . . . .
C23 C 0.2758(5) -0.0519(3) 0.5275(3) 0.0405(10) Uani 1 1 d . . . . .
H23 H 0.285534 -0.105185 0.574760 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1344(6) -0.1175(3) 0.3943(4) 0.0487(12) Uani 1 1 d . . . . .
H21A H 0.159336 -0.163507 0.375489 0.058 Uiso 1 1 calc R U . . .
H21B H 0.017089 -0.113268 0.418560 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3182(6) 0.0901(4) 0.6236(3) 0.0489(12) Uani 1 1 d . . . . .
H28 H 0.329618 0.084272 0.676111 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3090(6) 0.0183(3) 0.6142(3) 0.0461(11) Uani 1 1 d . . . . .
H27 H 0.314049 -0.035882 0.660690 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2919(5) 0.0234(3) 0.5352(3) 0.0389(10) Uani 1 1 d . . . . .
C16 C 0.1790(6) 0.2281(4) 0.0313(3) 0.0469(12) Uani 1 1 d . . . . .
C3 C 0.3646(6) 0.5427(3) 0.3029(4) 0.0527(14) Uani 1 1 d . . . . .
H3 H 0.383504 0.592790 0.304028 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3088(6) 0.5652(3) 0.0643(4) 0.0516(13) Uani 1 1 d . . . . .
C12 C 0.1514(6) 0.4686(4) -0.1140(3) 0.0549(14) Uani 1 1 d . . . . .
H12A H 0.179040 0.460740 -0.165938 0.066 Uiso 1 1 calc R U . . .
H12B H 0.035010 0.492192 -0.106899 0.066 Uiso 1 1 calc R U . . .
C7 C 0.3429(7) 0.6319(3) 0.1508(5) 0.0662(17) Uani 1 1 d . . . . .
H7 H 0.355258 0.681256 0.155472 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1786(6) 0.0639(3) 0.1731(3) 0.0450(11) Uani 1 1 d . . . . .
C10 C 0.2931(6) 0.5745(4) -0.0159(4) 0.0593(16) Uani 1 1 d . . . . .
H10 H 0.305043 0.628931 -0.061520 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3272(8) 0.6382(4) 0.0745(5) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.328630 0.692294 0.027759 0.087 Uiso 1 1 calc R U . . .
O11 O 0.6023(9) 0.7381(5) 0.2664(5) 0.135(3) Uani 1 1 d . . . . .
C2 C 0.4090(6) 0.4695(4) 0.4470(4) 0.0556(14) Uani 1 1 d . . . . .
H2A H 0.378135 0.526138 0.448108 0.067 Uiso 1 1 calc R U . . .
H2B H 0.528165 0.453900 0.445300 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2583(7) 0.5297(5) -0.1188(3) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.369899 0.519939 -0.147971 0.085 Uiso 1 1 calc R U . . .
H11B H 0.212664 0.589640 -0.149940 0.085 Uiso 1 1 calc R U . . .
C1 C 0.3183(7) 0.4029(4) 0.5232(4) 0.0590(15) Uani 1 1 d . . . . .
H1A H 0.371471 0.384247 0.571848 0.071 Uiso 1 1 calc R U . . .
H1B H 0.204431 0.427347 0.535999 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1562(7) 0.1535(4) 0.0254(4) 0.0601(15) Uani 1 1 d . . . . .
H17 H 0.141085 0.158381 -0.026060 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4694(9) 0.7767(4) 0.2407(4) 0.0661(16) Uani 1 1 d . . . . .
C18 C 0.1560(7) 0.0735(4) 0.0947(4) 0.0595(15) Uani 1 1 d . . . . .
H18 H 0.140672 0.025079 0.089259 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4797(9) 0.8509(6) 0.1554(5) 0.100(3) Uani 1 1 d . . . . .
H36A H 0.504509 0.900682 0.158277 0.150 Uiso 1 1 calc R U . . .
H36B H 0.375238 0.864907 0.136315 0.150 Uiso 1 1 calc R U . . .
H36C H 0.566048 0.835423 0.116350 0.150 Uiso 1 1 calc R U . . .
O14 O 0.5731(15) 0.2835(10) 0.2346(12) 0.056(4) Uani 0.25 1 d . . P A -1
O13 O 0.5299(17) 0.1814(11) 0.2065(12) 0.048(4) Uani 0.25 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce01 O4 2.534(3) . ?
Ce01 O5 2.509(3) . ?
Ce01 O6 2.516(3) . ?
Ce01 O1 2.517(3) . ?
Ce01 O3 2.552(3) . ?
Ce01 O2 2.525(3) . ?
Ce01 O9 2.560(3) . ?
Ce01 O10 2.525(3) . ?
Ce01 O7 2.585(4) . ?
Ce01 O8 2.595(5) . ?
Ce01 O14 2.536(13) . ?
Ce01 O13 2.638(14) . ?
Ni3 O5 1.834(3) . ?
Ni3 O6 1.841(3) . ?
Ni3 N5 1.856(4) . ?
Ni3 N6 1.839(4) . ?
Ni1 O1 1.832(3) . ?
Ni1 O2 1.844(3) . ?
Ni1 N2 1.843(4) . ?
Ni1 N1 1.851(4) . ?
Ni2 O4 1.846(3) . ?
Ni2 O3 1.843(3) . ?
Ni2 N4 1.854(4) . ?
Ni2 N3 1.844(4) . ?
O4 C15 1.333(5) . ?
O5 C14 1.354(5) . ?
O6 C25 1.345(5) . ?
O1 C24 1.375(5) . ?
O3 C4 1.376(6) . ?
O2 C5 1.349(5) . ?
O9 C33 1.247(5) . ?
O10 C33 1.238(5) . ?
N5 C20 1.256(7) . ?
N5 C21 1.482(6) . ?
C24 C25 1.373(6) . ?
C24 C29 1.382(6) . ?
C15 C14 1.399(6) . ?
C15 C16 1.413(6) . ?
C31 O7 1.297(6) . ?
C31 C32 1.512(6) . ?
C31 O8 1.210(6) . ?
C31 O14 1.177(15) . ?
C31 O13 1.359(15) . ?
C14 C19 1.393(6) . ?
C25 C26 1.412(6) . ?
C33 C34 1.507(6) . ?
N2 C3 1.294(7) . ?
N2 C2 1.469(7) . ?
O7 O14 1.147(17) . ?
N4 C13 1.249(7) . ?
N4 C12 1.500(6) . ?
N1 C30 1.283(7) . ?
N1 C1 1.472(6) . ?
N3 C10 1.308(8) . ?
N3 C11 1.472(7) . ?
N6 C22 1.488(6) . ?
N6 C23 1.293(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C4 C5 1.358(7) . ?
C4 C9 1.398(6) . ?
C29 C30 1.430(7) . ?
C29 C28 1.434(7) . ?
C5 C6 1.403(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O8 O14 1.746(17) . ?
O8 O13 0.893(16) . ?
C30 H30 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.457(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.538(8) . ?
O12 C35 1.222(8) . ?
C13 H13 0.9300 . ?
C13 C16 1.436(8) . ?
C6 C3 1.439(8) . ?
C6 C7 1.432(8) . ?
C23 H23 0.9300 . ?
C23 C26 1.419(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.356(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.425(7) . ?
C16 C17 1.407(8) . ?
C3 H3 0.9300 . ?
C9 C10 1.414(8) . ?
C9 C8 1.410(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.496(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(10) . ?
C19 C18 1.401(7) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
O11 C35 1.242(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.484(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(9) . ?
C35 C36 1.480(10) . ?
C18 H18 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O4 Ce01 O3 58.51(10) . . ?
O4 Ce01 O9 98.34(12) . . ?
O4 Ce01 O7 119.09(11) . . ?
O4 Ce01 O8 69.21(12) . . ?
O4 Ce01 O14 103.2(4) . . ?
O4 Ce01 O13 74.3(4) . . ?
O5 Ce01 O4 61.66(10) . . ?
O5 Ce01 O6 58.67(9) . . ?
O5 Ce01 O1 120.22(10) . . ?
O5 Ce01 O3 119.64(10) . . ?
O5 Ce01 O2 178.33(9) . . ?
O5 Ce01 O9 77.30(11) . . ?
O5 Ce01 O10 108.72(12) . . ?
O5 Ce01 O7 100.40(12) . . ?
O5 Ce01 O8 78.05(17) . . ?
O5 Ce01 O14 112.2(3) . . ?
O5 Ce01 O13 62.9(3) . . ?
O6 Ce01 O4 120.32(9) . . ?
O6 Ce01 O1 62.13(9) . . ?
O6 Ce01 O3 171.47(9) . . ?
O6 Ce01 O2 119.98(10) . . ?
O6 Ce01 O9 70.36(10) . . ?
O6 Ce01 O10 119.73(10) . . ?
O6 Ce01 O7 71.73(13) . . ?
O6 Ce01 O8 96.96(16) . . ?
O6 Ce01 O14 97.4(4) . . ?
O6 Ce01 O13 78.3(4) . . ?
O1 Ce01 O4 173.20(9) . . ?
O1 Ce01 O3 120.14(10) . . ?
O1 Ce01 O2 58.62(10) . . ?
O1 Ce01 O9 76.27(12) . . ?
O1 Ce01 O10 92.93(12) . . ?
O1 Ce01 O7 67.52(12) . . ?
O1 Ce01 O8 117.35(13) . . ?
O1 Ce01 O14 82.3(4) . . ?
O1 Ce01 O13 112.5(4) . . ?
O3 Ce01 O9 117.97(10) . . ?
O3 Ce01 O7 101.14(13) . . ?
O3 Ce01 O8 74.63(16) . . ?
O3 Ce01 O13 93.5(4) . . ?
O2 Ce01 O4 119.65(10) . . ?
O2 Ce01 O3 61.52(10) . . ?
O2 Ce01 O9 103.30(12) . . ?
O2 Ce01 O7 78.07(13) . . ?
O2 Ce01 O8 101.35(17) . . ?
O2 Ce01 O14 66.7(3) . . ?
O2 Ce01 O13 116.1(3) . . ?
O9 Ce01 O7 136.45(14) . . ?
O9 Ce01 O8 155.34(18) . . ?
O9 Ce01 O13 138.3(4) . . ?
O10 Ce01 O4 80.36(12) . . ?
O10 Ce01 O3 68.78(10) . . ?
O10 Ce01 O2 72.74(12) . . ?
O10 Ce01 O9 49.99(10) . . ?
O10 Ce01 O7 150.46(14) . . ?
O10 Ce01 O8 141.01(15) . . ?
O10 Ce01 O14 135.1(4) . . ?
O10 Ce01 O13 154.2(4) . . ?
O7 Ce01 O8 49.90(14) . . ?
O7 Ce01 O13 48.4(3) . . ?
O8 Ce01 O13 19.6(3) . . ?
O14 Ce01 O3 75.3(4) . . ?
O14 Ce01 O9 158.4(4) . . ?
O14 Ce01 O7 25.9(4) . . ?
O14 Ce01 O8 39.8(4) . . ?
O14 Ce01 O13 49.8(4) . . ?
O5 Ni3 Ce01 41.96(9) . . ?
O5 Ni3 O6 84.15(13) . . ?
O5 Ni3 N5 93.43(16) . . ?
O5 Ni3 N6 177.78(16) . . ?
O6 Ni3 Ce01 42.24(9) . . ?
O6 Ni3 N5 176.42(15) . . ?
N5 Ni3 Ce01 135.18(13) . . ?
N6 Ni3 Ce01 136.28(13) . . ?
N6 Ni3 O6 94.05(16) . . ?
N6 Ni3 N5 88.43(18) . . ?
O1 Ni1 Ce01 41.97(9) . . ?
O1 Ni1 O2 84.34(13) . . ?
O1 Ni1 N2 178.09(19) . . ?
O1 Ni1 N1 94.02(16) . . ?
O2 Ni1 Ce01 42.37(9) . . ?
O2 Ni1 N1 178.34(16) . . ?
N2 Ni1 Ce01 136.34(16) . . ?
N2 Ni1 O2 93.97(18) . . ?
N2 Ni1 N1 87.7(2) . . ?
N1 Ni1 Ce01 135.99(13) . . ?
O4 Ni2 Ce01 42.13(9) . . ?
O4 Ni2 N4 93.13(18) . . ?
O3 Ni2 Ce01 42.70(9) . . ?
O3 Ni2 O4 84.70(13) . . ?
O3 Ni2 N4 177.60(18) . . ?
O3 Ni2 N3 93.90(18) . . ?
N4 Ni2 Ce01 135.19(15) . . ?
N3 Ni2 Ce01 136.42(15) . . ?
N3 Ni2 O4 178.44(18) . . ?
N3 Ni2 N4 88.3(2) . . ?
Ni2 O4 Ce01 108.61(13) . . ?
C15 O4 Ce01 122.5(2) . . ?
C15 O4 Ni2 127.9(3) . . ?
Ni3 O5 Ce01 108.80(13) . . ?
C14 O5 Ce01 123.2(2) . . ?
C14 O5 Ni3 127.9(3) . . ?
Ni3 O6 Ce01 108.30(12) . . ?
C25 O6 Ce01 122.2(2) . . ?
C25 O6 Ni3 128.4(3) . . ?
Ni1 O1 Ce01 108.89(13) . . ?
C24 O1 Ce01 122.1(2) . . ?
C24 O1 Ni1 127.7(3) . . ?
Ni2 O3 Ce01 107.97(13) . . ?
C4 O3 Ce01 120.7(3) . . ?
C4 O3 Ni2 127.5(3) . . ?
Ni1 O2 Ce01 108.16(13) . . ?
C5 O2 Ce01 122.6(3) . . ?
C5 O2 Ni1 128.7(3) . . ?
C33 O9 Ce01 93.9(3) . . ?
C33 O10 Ce01 95.8(2) . . ?
C20 N5 Ni3 128.4(4) . . ?
C20 N5 C21 119.9(4) . . ?
C21 N5 Ni3 111.7(3) . . ?
O1 C24 C29 121.5(4) . . ?
C25 C24 O1 115.6(3) . . ?
C25 C24 C29 122.8(4) . . ?
O4 C15 C14 116.6(3) . . ?
O4 C15 C16 122.8(4) . . ?
C14 C15 C16 120.4(4) . . ?
O7 C31 Ce01 60.6(2) . . ?
O7 C31 C32 118.8(4) . . ?
O7 C31 O13 107.4(8) . . ?
C32 C31 Ce01 179.4(3) . . ?
O8 C31 Ce01 60.7(3) . . ?
O8 C31 O7 121.2(4) . . ?
O8 C31 C32 119.9(5) . . ?
O8 C31 O13 40.2(7) . . ?
O14 C31 Ce01 57.6(6) . . ?
O14 C31 O7 55.0(9) . . ?
O14 C31 C32 122.2(7) . . ?
O14 C31 O8 94.0(9) . . ?
O14 C31 O13 118.3(9) . . ?
O13 C31 Ce01 62.9(6) . . ?
O13 C31 C32 117.4(7) . . ?
O5 C14 C15 115.7(3) . . ?
O5 C14 C19 123.7(4) . . ?
C19 C14 C15 120.5(4) . . ?
O6 C25 C24 117.7(3) . . ?
O6 C25 C26 121.5(4) . . ?
C24 C25 C26 120.7(4) . . ?
O9 C33 Ce01 60.9(2) . . ?
O9 C33 C34 120.3(4) . . ?
O10 C33 Ce01 59.2(2) . . ?
O10 C33 O9 119.6(4) . . ?
O10 C33 C34 120.0(4) . . ?
C34 C33 Ce01 174.0(3) . . ?
C3 N2 Ni1 127.9(4) . . ?
C3 N2 C2 119.8(4) . . ?
C2 N2 Ni1 112.1(4) . . ?
C31 O7 Ce01 93.5(3) . . ?
O14 O7 Ce01 74.7(7) . . ?
O14 O7 C31 57.2(8) . . ?
C13 N4 Ni2 127.9(4) . . ?
C13 N4 C12 121.0(4) . . ?
C12 N4 Ni2 111.1(4) . . ?
C30 N1 Ni1 127.1(3) . . ?
C30 N1 C1 122.0(4) . . ?
C1 N1 Ni1 110.9(4) . . ?
C10 N3 Ni2 126.9(4) . . ?
C10 N3 C11 120.4(5) . . ?
C11 N3 Ni2 112.5(4) . . ?
C22 N6 Ni3 113.2(3) . . ?
C23 N6 Ni3 127.3(3) . . ?
C23 N6 C22 119.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C4 C9 120.6(5) . . ?
C5 C4 O3 116.4(3) . . ?
C5 C4 C9 122.5(5) . . ?
C24 C29 C30 122.8(4) . . ?
C24 C29 C28 117.1(4) . . ?
C30 C29 C28 120.1(4) . . ?
O2 C5 C4 117.5(4) . . ?
O2 C5 C6 121.7(5) . . ?
C4 C5 C6 120.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 O8 Ce01 95.3(4) . . ?
C31 O8 O14 42.3(6) . . ?
O14 O8 Ce01 68.3(4) . . ?
O13 O8 Ce01 82.9(10) . . ?
O13 O8 C31 78.9(11) . . ?
O13 O8 O14 106.8(13) . . ?
N1 C30 C29 125.4(4) . . ?
N1 C30 H30 117.3 . . ?
C29 C30 H30 117.3 . . ?
N5 C20 H20 117.2 . . ?
N5 C20 C19 125.6(4) . . ?
C19 C20 H20 117.2 . . ?
N6 C22 H22A 110.5 . . ?
N6 C22 H22B 110.5 . . ?
N6 C22 C21 106.4(4) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
N4 C13 H13 116.8 . . ?
N4 C13 C16 126.4(5) . . ?
C16 C13 H13 116.8 . . ?
C5 C6 C3 122.6(5) . . ?
C5 C6 C7 117.8(6) . . ?
C7 C6 C3 119.5(5) . . ?
N6 C23 H23 117.2 . . ?
N6 C23 C26 125.6(4) . . ?
C26 C23 H23 117.2 . . ?
N5 C21 C22 107.8(4) . . ?
N5 C21 H21A 110.1 . . ?
N5 C21 H21B 110.1 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C26 122.0(5) . . ?
C26 C27 H27 119.0 . . ?
C25 C26 C23 122.0(4) . . ?
C25 C26 C27 116.8(4) . . ?
C23 C26 C27 121.2(4) . . ?
C15 C16 C13 120.3(5) . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 C13 121.5(5) . . ?
N2 C3 C6 124.4(4) . . ?
N2 C3 H3 117.8 . . ?
C6 C3 H3 117.8 . . ?
C4 C9 C10 123.0(5) . . ?
C4 C9 C8 116.8(5) . . ?
C8 C9 C10 120.2(5) . . ?
N4 C12 H12A 110.1 . . ?
N4 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 N4 107.8(4) . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C14 C19 C20 120.1(4) . . ?
C14 C19 C18 119.1(5) . . ?
C18 C19 C20 120.6(5) . . ?
N3 C10 C9 125.5(5) . . ?
N3 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.0(5) . . ?
C7 C8 H8 119.0 . . ?
N2 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
N2 C2 C1 106.7(4) . . ?
H2A C2 H2B 108.6 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
N3 C11 C12 108.1(4) . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N1 C1 C2 108.5(4) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.4 . . ?
O12 C35 O11 125.9(8) . . ?
O12 C35 C36 116.8(6) . . ?
O11 C35 C36 117.4(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 O14 Ce01 99.3(8) . . ?
C31 O14 O8 43.7(6) . . ?
O7 O14 Ce01 79.5(7) . . ?
O7 O14 C31 67.8(9) . . ?
O7 O14 O8 95.9(10) . . ?
O8 O14 Ce01 71.9(5) . . ?
C31 O13 Ce01 89.8(7) . . ?
O8 O13 Ce01 77.5(10) . . ?
O8 O13 C31 60.9(9) . . ?

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
Ce01 Ni3 O5 C14 176.0(4) . . . . ?
Ce01 Ni3 O6 C25 168.1(4) . . . . ?
Ce01 Ni3 N5 C20 13.0(5) . . . . ?
Ce01 Ni3 N5 C21 -163.9(2) . . . . ?
Ce01 Ni3 N6 C22 -173.4(2) . . . . ?
Ce01 Ni3 N6 C23 2.1(5) . . . . ?
Ce01 Ni1 O1 C24 166.9(4) . . . . ?
Ce01 Ni1 O2 C5 171.5(4) . . . . ?
Ce01 Ni1 N2 C3 7.5(5) . . . . ?
Ce01 Ni1 N2 C2 -167.2(3) . . . . ?
Ce01 Ni1 N1 C30 9.9(5) . . . . ?
Ce01 Ni1 N1 C1 -169.2(2) . . . . ?
Ce01 Ni2 O4 C15 -168.9(4) . . . . ?
Ce01 Ni2 O3 C4 -158.0(4) . . . . ?
Ce01 Ni2 N4 C13 -12.6(5) . . . . ?
Ce01 Ni2 N4 C12 165.3(2) . . . . ?
Ce01 Ni2 N3 C10 -2.2(5) . . . . ?
Ce01 Ni2 N3 C11 172.8(3) . . . . ?
Ce01 O4 C15 C14 5.9(4) . . . . ?
Ce01 O4 C15 C16 -178.3(3) . . . . ?
Ce01 O5 C14 C15 -3.3(4) . . . . ?
Ce01 O5 C14 C19 179.9(3) . . . . ?
Ce01 O6 C25 C24 -3.2(5) . . . . ?
Ce01 O6 C25 C26 179.8(3) . . . . ?
Ce01 O1 C24 C25 -5.2(5) . . . . ?
Ce01 O1 C24 C29 178.0(3) . . . . ?
Ce01 O3 C4 C5 12.4(5) . . . . ?
Ce01 O3 C4 C9 -175.0(3) . . . . ?
Ce01 O2 C5 C4 -3.6(5) . . . . ?
Ce01 O2 C5 C6 176.0(3) . . . . ?
Ce01 O9 C33 O10 8.2(5) . . . . ?
Ce01 O9 C33 C34 -173.3(3) . . . . ?
Ce01 O10 C33 O9 -8.4(5) . . . . ?
Ce01 O10 C33 C34 173.1(3) . . . . ?
Ce01 C31 O7 O14 -69.2(8) . . . . ?
Ce01 C31 O8 O14 49.1(8) . . . . ?
Ce01 C31 O8 O13 -81.7(10) . . . . ?
Ce01 C31 O14 O7 74.5(6) . . . . ?
Ce01 C31 O14 O8 -51.3(7) . . . . ?
Ce01 C31 O13 O8 75.7(9) . . . . ?
Ce01 O7 O14 C31 -104.6(6) . . . . ?
Ce01 O7 O14 O8 -70.4(5) . . . . ?
Ce01 O8 O14 C31 125.9(8) . . . . ?
Ce01 O8 O14 O7 76.9(7) . . . . ?
Ce01 O8 O13 C31 -96.9(3) . . . . ?
Ni3 O5 C14 C15 -178.7(3) . . . . ?
Ni3 O5 C14 C19 4.5(6) . . . . ?
Ni3 O6 C25 C24 -169.8(3) . . . . ?
Ni3 O6 C25 C26 13.2(5) . . . . ?
Ni3 N5 C20 C19 -3.2(8) . . . . ?
Ni3 N5 C21 C22 -31.2(4) . . . . ?
Ni3 N6 C22 C21 -28.9(4) . . . . ?
Ni3 N6 C23 C26 2.6(7) . . . . ?
Ni1 O1 C24 C25 -170.5(3) . . . . ?
Ni1 O1 C24 C29 12.7(6) . . . . ?
Ni1 O2 C5 C4 -174.0(3) . . . . ?
Ni1 O2 C5 C6 5.6(6) . . . . ?
Ni1 N2 C3 C6 -2.2(8) . . . . ?
Ni1 N2 C2 C1 -32.4(5) . . . . ?
Ni1 N1 C30 C29 -3.1(7) . . . . ?
Ni1 N1 C1 C2 -31.5(5) . . . . ?
Ni2 O4 C15 C14 173.4(3) . . . . ?
Ni2 O4 C15 C16 -10.8(5) . . . . ?
Ni2 O3 C4 C5 167.9(3) . . . . ?
Ni2 O3 C4 C9 -19.6(6) . . . . ?
Ni2 N4 C13 C16 2.4(8) . . . . ?
Ni2 N4 C12 C11 29.9(5) . . . . ?
Ni2 N3 C10 C9 -2.0(8) . . . . ?
Ni2 N3 C11 C12 29.7(6) . . . . ?
O4 Ni2 O3 Ce01 -3.88(13) . . . . ?
O4 Ni2 O3 C4 -161.8(3) . . . . ?
O4 Ni2 N4 C13 -9.8(5) . . . . ?
O4 Ni2 N4 C12 168.0(3) . . . . ?
O4 C15 C14 O5 -1.7(5) . . . . ?
O4 C15 C14 C19 175.2(4) . . . . ?
O4 C15 C16 C13 -0.9(7) . . . . ?
O4 C15 C16 C17 -175.9(4) . . . . ?
O5 Ni3 O6 Ce01 2.27(13) . . . . ?
O5 Ni3 O6 C25 170.4(3) . . . . ?
O5 Ni3 N5 C20 8.4(4) . . . . ?
O5 Ni3 N5 C21 -168.6(3) . . . . ?
O5 C14 C19 C20 3.8(7) . . . . ?
O5 C14 C19 C18 177.9(4) . . . . ?
O6 Ni3 O5 Ce01 -2.28(13) . . . . ?
O6 Ni3 O5 C14 173.7(3) . . . . ?
O6 Ni3 N6 C22 -172.4(3) . . . . ?
O6 Ni3 N6 C23 3.0(4) . . . . ?
O6 C25 C26 C23 -5.3(6) . . . . ?
O6 C25 C26 C27 176.8(4) . . . . ?
O1 Ni1 O2 Ce01 0.47(14) . . . . ?
O1 Ni1 O2 C5 172.0(4) . . . . ?
O1 Ni1 N1 C30 9.1(4) . . . . ?
O1 Ni1 N1 C1 -169.9(3) . . . . ?
O1 C24 C25 O6 5.3(5) . . . . ?
O1 C24 C25 C26 -177.7(4) . . . . ?
O1 C24 C29 C30 -2.7(7) . . . . ?
O1 C24 C29 C28 178.0(4) . . . . ?
O3 Ni2 O4 Ce01 3.93(13) . . . . ?
O3 Ni2 O4 C15 -165.0(3) . . . . ?
O3 Ni2 N3 C10 -6.7(5) . . . . ?
O3 Ni2 N3 C11 168.3(3) . . . . ?
O3 C4 C5 O2 -5.8(6) . . . . ?
O3 C4 C5 C6 174.7(4) . . . . ?
O3 C4 C9 C10 6.9(7) . . . . ?
O3 C4 C9 C8 -174.5(4) . . . . ?
O2 Ni1 O1 Ce01 -0.47(14) . . . . ?
O2 Ni1 O1 C24 166.4(3) . . . . ?
O2 Ni1 N2 C3 7.1(4) . . . . ?
O2 Ni1 N2 C2 -167.7(3) . . . . ?
O2 C5 C6 C3 2.4(7) . . . . ?
O2 C5 C6 C7 179.4(4) . . . . ?
N5 Ni3 O5 Ce01 175.08(15) . . . . ?
N5 Ni3 O5 C14 -8.9(3) . . . . ?
N5 Ni3 N6 C22 10.1(3) . . . . ?
N5 Ni3 N6 C23 -174.4(4) . . . . ?
N5 C20 C19 C14 -4.5(8) . . . . ?
N5 C20 C19 C18 -178.5(5) . . . . ?
C24 C25 C26 C23 177.8(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C24 C29 C30 N1 -2.1(7) . . . . ?
C24 C29 C28 C27 -1.1(7) . . . . ?
C15 C14 C19 C20 -172.9(4) . . . . ?
C15 C14 C19 C18 1.2(7) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C31 O7 O14 Ce01 104.6(6) . . . . ?
C31 O7 O14 O8 34.3(4) . . . . ?
C31 O8 O14 Ce01 -125.9(8) . . . . ?
C31 O8 O14 O7 -49.0(8) . . . . ?
C31 O8 O13 Ce01 96.9(3) . . . . ?
C14 C15 C16 C13 174.8(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C14 C19 C18 C17 -0.9(8) . . . . ?
C25 C24 C29 C30 -179.2(4) . . . . ?
C25 C24 C29 C28 1.5(6) . . . . ?
N2 Ni1 O2 Ce01 179.58(15) . . . . ?
N2 Ni1 O2 C5 -8.9(4) . . . . ?
N2 Ni1 N1 C30 -170.0(4) . . . . ?
N2 Ni1 N1 C1 11.0(3) . . . . ?
N2 C2 C1 N1 40.2(5) . . . . ?
O7 C31 O8 Ce01 1.8(6) . . . . ?
O7 C31 O8 O14 50.9(8) . . . . ?
O7 C31 O8 O13 -79.9(12) . . . . ?
O7 C31 O14 Ce01 -74.5(6) . . . . ?
O7 C31 O14 O8 -125.8(6) . . . . ?
O7 C31 O13 Ce01 42.4(7) . . . . ?
O7 C31 O13 O8 118.1(10) . . . . ?
N4 Ni2 O4 Ce01 -177.10(15) . . . . ?
N4 Ni2 O4 C15 14.0(3) . . . . ?
N4 Ni2 N3 C10 174.3(4) . . . . ?
N4 Ni2 N3 C11 -10.7(3) . . . . ?
N4 C13 C16 C15 5.2(8) . . . . ?
N4 C13 C16 C17 -179.9(5) . . . . ?
N4 C12 C11 N3 -37.4(6) . . . . ?
N1 Ni1 O1 Ce01 179.24(15) . . . . ?
N1 Ni1 O1 C24 -13.9(3) . . . . ?
N1 Ni1 N2 C3 -172.6(4) . . . . ?
N1 Ni1 N2 C2 12.6(3) . . . . ?
N3 Ni2 O3 Ce01 175.42(16) . . . . ?
N3 Ni2 O3 C4 17.5(3) . . . . ?
N3 Ni2 N4 C13 170.8(5) . . . . ?
N3 Ni2 N4 C12 -11.3(3) . . . . ?
N6 Ni3 O6 Ce01 -179.04(14) . . . . ?
N6 Ni3 O6 C25 -11.0(3) . . . . ?
N6 Ni3 N5 C20 -170.4(4) . . . . ?
N6 Ni3 N5 C21 12.7(3) . . . . ?
N6 C22 C21 N5 37.4(5) . . . . ?
N6 C23 C26 C25 -2.7(7) . . . . ?
N6 C23 C26 C27 175.1(4) . . . . ?
C4 C5 C6 C3 -178.1(4) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C4 C9 C10 N3 4.0(8) . . . . ?
C4 C9 C8 C7 1.4(9) . . . . ?
C29 C24 C25 O6 -178.0(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C29 C28 C27 C26 0.1(8) . . . . ?
C5 C4 C9 C10 179.0(5) . . . . ?
C5 C4 C9 C8 -2.4(7) . . . . ?
C5 C6 C3 N2 -4.2(8) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C32 C31 O7 Ce01 -179.9(4) . . . . ?
C32 C31 O7 O14 110.9(9) . . . . ?
C32 C31 O8 Ce01 179.9(4) . . . . ?
C32 C31 O8 O14 -131.0(9) . . . . ?
C32 C31 O8 O13 98.2(11) . . . . ?
C32 C31 O14 Ce01 -179.3(4) . . . . ?
C32 C31 O14 O7 -104.7(8) . . . . ?
C32 C31 O14 O8 129.4(9) . . . . ?
C32 C31 O13 Ce01 179.4(4) . . . . ?
C32 C31 O13 O8 -104.9(10) . . . . ?
O8 C31 O7 Ce01 -1.8(6) . . . . ?
O8 C31 O7 O14 -71.0(10) . . . . ?
O8 C31 O14 Ce01 51.3(7) . . . . ?
O8 C31 O14 O7 125.8(6) . . . . ?
O8 C31 O13 Ce01 -75.7(9) . . . . ?
C30 N1 C1 C2 149.4(5) . . . . ?
C30 C29 C28 C27 179.6(5) . . . . ?
C20 N5 C21 C22 151.6(4) . . . . ?
C20 C19 C18 C17 173.2(5) . . . . ?
C22 N6 C23 C26 177.8(4) . . . . ?
C13 N4 C12 C11 -152.0(5) . . . . ?
C13 C16 C17 C18 -174.4(5) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C23 N6 C22 C21 155.2(4) . . . . ?
C21 N5 C20 C19 173.5(4) . . . . ?
C28 C29 C30 N1 177.1(5) . . . . ?
C28 C27 C26 C25 0.5(7) . . . . ?
C28 C27 C26 C23 -177.4(5) . . . . ?
C16 C15 C14 O5 -177.6(4) . . . . ?
C16 C15 C14 C19 -0.7(6) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C3 N2 C2 C1 152.4(5) . . . . ?
C3 C6 C7 C8 177.2(5) . . . . ?
C9 C4 C5 O2 -178.2(4) . . . . ?
C9 C4 C5 C6 2.3(7) . . . . ?
C12 N4 C13 C16 -175.3(5) . . . . ?
C7 C6 C3 N2 178.8(5) . . . . ?
C10 N3 C11 C12 -154.9(5) . . . . ?
C10 C9 C8 C7 -180.0(6) . . . . ?
C8 C9 C10 N3 -174.6(5) . . . . ?
C2 N2 C3 C6 172.3(5) . . . . ?
C11 N3 C10 C9 -176.7(5) . . . . ?
C1 N1 C30 C29 175.8(4) . . . . ?
O14 C31 O7 Ce01 69.2(8) . . . . ?
O14 C31 O8 Ce01 -49.1(8) . . . . ?
O14 C31 O8 O13 -130.8(13) . . . . ?
O14 C31 O13 Ce01 -16.7(14) . . . . ?
O14 C31 O13 O8 59.0(16) . . . . ?
O14 O8 O13 Ce01 64.7(6) . . . . ?
O14 O8 O13 C31 -32.1(7) . . . . ?
O13 C31 O7 Ce01 -43.5(8) . . . . ?
O13 C31 O7 O14 -112.7(12) . . . . ?
O13 C31 O8 Ce01 81.7(10) . . . . ?
O13 C31 O8 O14 130.8(13) . . . . ?
O13 C31 O14 Ce01 17.6(14) . . . . ?
O13 C31 O14 O7 92.2(12) . . . . ?
O13 C31 O14 O8 -33.7(10) . . . . ?
O13 O8 O14 Ce01 -75.0(11) . . . . ?
O13 O8 O14 C31 50.9(13) . . . . ?
O13 O8 O14 O7 1.9(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.317 0.907 -0.907 558.6 135.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id SKM3013
_olex2_submission_special_instructions 'No special instructions were received'
#==============================================================================
#     End of CIF
#==============================================================================

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
