#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:53:57 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129012
loop_
_publ_author_name
'Nagae, Haruki'
'Sakamoto, Kazutaka'
'Fujiwara, Sakiko'
'Schindler, Tobias'
'Kon, Yoshihiro'
'Sato, Kazuhiko'
'Okuda, Jun'
'Mashima, Kazushi'
_publ_section_title
;
 Aerobic oxygenation of α-methylene ketones under visible-light catalysed
 by a CeNi₃ complex with a macrocyclic tris(salen)-ligand.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11169
_journal_page_last               11172
_journal_paper_doi               10.1039/d1cc04540g
_journal_volume                  57
_journal_year                    2021
_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_gt       573
_chemical_name_common            1CeZn
_chemical_name_systematic        CeZn3L(OAc)3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.719(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2210(16)
_cell_length_b                   15.1088(19)
_cell_length_c                   32.186(4)
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      4.1
_cell_volume                     5913.4(13)
_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)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_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_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_source_type              micromax007
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             2649
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 / hexane (vapor)'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.164
_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_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0738
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9206
_reflns_number_total             13546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04540g2.cif
_cod_data_source_block           1CeZn
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129011--7129013.cif.
;
_cod_original_cell_volume        5913(12)
_cod_database_code               7129012
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.792
_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)
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_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 . . . . .
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'
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_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_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) . . . . ?
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 ' '
