#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:19:08 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041881.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_7041881
loop_
_publ_author_name
'Guo, Zhiqiang'
'Wang, Yakong'
'Cao, Wei'
'Chao, Jianbin'
'Wei, Xuehong'
_publ_section_title
;
 Structural diversity of alkali-metal (Li, Na, K) alkyl zincates
 containing bidentate aminopyrrolyl ligands: from molecular complexes to
 coordination polymers.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2765
_journal_page_last               2769
_journal_paper_doi               10.1039/c7dt00052a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C60 H108 N8 Na4 O4 Zn4'
_chemical_formula_weight         1358.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1503(9)
_cell_length_b                   21.5759(9)
_cell_length_c                   17.4754(6)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.78
_cell_volume                     8287.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69166
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.780
_exptl_absorpt_coefficient_mu    1.204
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1134P)²+4.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8845
_reflns_number_total             14215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00052a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7041881--7041884.cif.'
_cod_database_code               7041881
_shelx_shelxl_version_number     2014/7
_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_min   0.644
_shelx_estimated_absorpt_t_max   0.678
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O2 O 0.3928(3) 0.0479(2) 0.7806(3) 0.0857(15) Uani 1 1 d D . . . .
C27A C 0.3532(12) 0.0072(11) 0.8008(15) 0.146(10) Uani 0.466(17) 1 d D U P A 1
H27A H 0.3165 0.0296 0.8031 0.176 Uiso 0.466(17) 1 calc R U P A 1
H27B H 0.3733 -0.0116 0.8543 0.176 Uiso 0.466(17) 1 calc R U P A 1
C28A C 0.3361(11) -0.0418(9) 0.7380(12) 0.117(9) Uani 0.466(17) 1 d D U P A 1
H28A H 0.2914 -0.0447 0.7135 0.141 Uiso 0.466(17) 1 calc R U P A 1
H28B H 0.3524 -0.0827 0.7602 0.141 Uiso 0.466(17) 1 calc R U P A 1
C29A C 0.3671(9) -0.0181(11) 0.6752(11) 0.114(8) Uani 0.466(17) 1 d D U P A 1
H29A H 0.3783 -0.0525 0.6453 0.137 Uiso 0.466(17) 1 calc R U P A 1
H29B H 0.3413 0.0122 0.6369 0.137 Uiso 0.466(17) 1 calc R U P A 1
C30A C 0.4207(8) 0.0113(10) 0.7328(13) 0.083(7) Uani 0.466(17) 1 d D U P A 1
H30A H 0.4489 -0.0200 0.7660 0.099 Uiso 0.466(17) 1 calc R U P A 1
H30B H 0.4429 0.0375 0.7049 0.099 Uiso 0.466(17) 1 calc R U P A 1
C27B C 0.4042(11) 0.0099(14) 0.7192(18) 0.156(14) Uani 0.534(17) 1 d D U P A 2
H27C H 0.4468 -0.0050 0.7369 0.188 Uiso 0.534(17) 1 calc R U P A 2
H27D H 0.3969 0.0337 0.6687 0.188 Uiso 0.534(17) 1 calc R U P A 2
C28B C 0.3619(11) -0.0423(10) 0.7070(19) 0.172(12) Uani 0.534(17) 1 d D U P A 2
H28C H 0.3725 -0.0712 0.7534 0.206 Uiso 0.534(17) 1 calc R U P A 2
H28D H 0.3583 -0.0653 0.6567 0.206 Uiso 0.534(17) 1 calc R U P A 2
C29B C 0.3042(8) -0.0034(12) 0.7011(14) 0.161(10) Uani 0.534(17) 1 d D U P A 2
H29C H 0.2876 0.0161 0.6474 0.193 Uiso 0.534(17) 1 calc R U P A 2
H29D H 0.2722 -0.0291 0.7120 0.193 Uiso 0.534(17) 1 calc R U P A 2
C30B C 0.3278(6) 0.0427(9) 0.7637(12) 0.112(7) Uani 0.534(17) 1 d D U P A 2
H30C H 0.3083 0.0833 0.7457 0.134 Uiso 0.534(17) 1 calc R U P A 2
H30D H 0.3186 0.0304 0.8132 0.134 Uiso 0.534(17) 1 calc R U P A 2
O3 O 0.9750(3) 0.3628(3) 0.7253(4) 0.108(2) Uani 1 1 d D . . . .
C53A C 0.9967(8) 0.3973(14) 0.7987(13) 0.197(11) Uani 0.636(19) 1 d D U P B 1
H53A H 0.9831 0.3778 0.8413 0.237 Uiso 0.636(19) 1 calc R U P B 1
H53B H 0.9811 0.4403 0.7905 0.237 Uiso 0.636(19) 1 calc R U P B 1
C54A C 1.0626(7) 0.3969(10) 0.8213(9) 0.122(7) Uani 0.636(19) 1 d D U P B 1
H54A H 1.0801 0.3569 0.8455 0.146 Uiso 0.636(19) 1 calc R U P B 1
H54B H 1.0811 0.4313 0.8584 0.146 Uiso 0.636(19) 1 calc R U P B 1
C55A C 1.0690(7) 0.4067(10) 0.7341(12) 0.129(7) Uani 0.636(19) 1 d D U P B 1
H55A H 1.0610 0.4502 0.7158 0.155 Uiso 0.636(19) 1 calc R U P B 1
H55B H 1.1096 0.3940 0.7321 0.155 Uiso 0.636(19) 1 calc R U P B 1
C56A C 1.0218(7) 0.3656(11) 0.6881(10) 0.143(8) Uani 0.636(19) 1 d D U P B 1
H56A H 1.0048 0.3810 0.6322 0.172 Uiso 0.636(19) 1 calc R U P B 1
H56B H 1.0388 0.3237 0.6864 0.172 Uiso 0.636(19) 1 calc R U P B 1
C53B C 1.0133(14) 0.4025(19) 0.6957(17) 0.194(18) Uani 0.364(19) 1 d D U P B 2
H53C H 0.9891 0.4355 0.6606 0.232 Uiso 0.364(19) 1 calc R U P B 2
H53D H 1.0350 0.3784 0.6649 0.232 Uiso 0.364(19) 1 calc R U P B 2
C54B C 1.0561(13) 0.4289(14) 0.768(2) 0.132(12) Uani 0.364(19) 1 d D U P B 2
H54C H 1.0370 0.4552 0.8001 0.158 Uiso 0.364(19) 1 calc R U P B 2
H54D H 1.0915 0.4499 0.7595 0.158 Uiso 0.364(19) 1 calc R U P B 2
C55B C 1.0713(10) 0.348(2) 0.806(2) 0.200(19) Uani 0.364(19) 1 d D U P B 2
H55C H 1.0774 0.3180 0.7660 0.241 Uiso 0.364(19) 1 calc R U P B 2
H55D H 1.1028 0.3436 0.8589 0.241 Uiso 0.364(19) 1 calc R U P B 2
C56B C 1.0102(8) 0.3517(11) 0.8083(9) 0.076(8) Uani 0.364(19) 1 d D U P B 2
H56C H 1.0056 0.3862 0.8434 0.092 Uiso 0.364(19) 1 calc R U P B 2
H56D H 0.9979 0.3125 0.8282 0.092 Uiso 0.364(19) 1 calc R U P B 2
Zn1 Zn 0.38702(3) 0.34463(3) 0.73157(4) 0.0434(2) Uani 1 1 d . . . . .
Zn2 Zn 0.30708(3) 0.32848(3) 0.82671(4) 0.0455(2) Uani 1 1 d . . . . .
Zn3 Zn 0.72781(3) 0.21082(3) 0.53099(4) 0.0415(2) Uani 1 1 d . . . . .
Zn4 Zn 0.77070(3) 0.15902(4) 0.68908(4) 0.0555(2) Uani 1 1 d . . . . .
Na1 Na 0.43296(11) 0.14575(10) 0.80938(13) 0.0507(6) Uani 1 1 d . . . . .
Na2 Na 0.38435(13) 0.23153(14) 1.05627(16) 0.0791(8) Uani 1 1 d . . . . .
Na3 Na 0.79505(12) 0.25230(14) 0.39054(16) 0.0746(8) Uani 1 1 d . . . . .
Na4 Na 0.87272(11) 0.34043(12) 0.67333(15) 0.0605(7) Uani 1 1 d . . . . .
O1 O 0.5280(2) 0.1031(3) 0.8760(3) 0.0882(11) Uani 1 1 d . U . . .
O4 O 0.8449(3) 0.4459(2) 0.6554(4) 0.0934(16) Uani 1 1 d . . . . .
N1 N 0.4121(2) 0.25341(19) 0.7185(3) 0.0400(11) Uani 1 1 d . . . . .
N2 N 0.29887(19) 0.3068(2) 0.7059(3) 0.0426(11) Uani 1 1 d . . . . .
N3 N 0.3485(2) 0.2489(2) 0.8855(3) 0.0449(11) Uani 1 1 d . . . . .
N4 N 0.3978(2) 0.35873(19) 0.8519(3) 0.0407(11) Uani 1 1 d . . . . .
N5 N 0.8005(2) 0.2724(2) 0.5435(3) 0.0504(12) Uani 1 1 d . . . . .
N6 N 0.7988(2) 0.1488(2) 0.5882(3) 0.0476(12) Uani 1 1 d . . . . .
N7 N 0.8179(2) 0.2382(3) 0.7444(3) 0.0617(14) Uani 1 1 d . . . . .
N8 N 0.70189(19) 0.2242(2) 0.6319(3) 0.0471(12) Uani 1 1 d . . . . .
C1 C 0.4593(3) 0.2243(3) 0.7016(3) 0.0456(14) Uani 1 1 d . . . . .
H1 H 0.5001 0.2389 0.7184 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4400(3) 0.1713(3) 0.6573(3) 0.0498(15) Uani 1 1 d . . . . .
H2 H 0.4642 0.1430 0.6387 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3762(3) 0.1675(2) 0.6451(3) 0.0496(15) Uani 1 1 d . . . . .
H3 H 0.3491 0.1364 0.6160 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3614(3) 0.2184(2) 0.6841(3) 0.0382(13) Uani 1 1 d . . . . .
C5 C 0.3020(2) 0.2391(3) 0.6936(3) 0.0448(14) Uani 1 1 d . . . . .
H5A H 0.2684 0.2270 0.6449 0.054 Uiso 1 1 calc R U . . .
H5B H 0.2957 0.2173 0.7403 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2481(3) 0.3366(3) 0.6406(4) 0.0591(17) Uani 1 1 d . . . . .
C7 C 0.2566(3) 0.3282(3) 0.5570(4) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.2965 0.3443 0.5584 0.107 Uiso 1 1 calc R U . . .
H7B H 0.2246 0.3509 0.5164 0.107 Uiso 1 1 calc R U . . .
H7C H 0.2541 0.2840 0.5431 0.107 Uiso 1 1 calc R U . . .
C8 C 0.1856(3) 0.3110(4) 0.6412(4) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.1838 0.2663 0.6305 0.121 Uiso 1 1 calc R U . . .
H8B H 0.1529 0.3319 0.5995 0.121 Uiso 1 1 calc R U . . .
H8C H 0.1806 0.3186 0.6941 0.121 Uiso 1 1 calc R U . . .
C9 C 0.2479(3) 0.4045(3) 0.6561(4) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.2420 0.4117 0.7085 0.106 Uiso 1 1 calc R U . . .
H9B H 0.2147 0.4242 0.6137 0.106 Uiso 1 1 calc R U . . .
H9C H 0.2868 0.4225 0.6563 0.106 Uiso 1 1 calc R U . . .
C10 C 0.4189(3) 0.3989(3) 0.6574(4) 0.0644(18) Uani 1 1 d . . . . .
H10A H 0.3894 0.3971 0.6024 0.077 Uiso 1 1 calc R U . . .
H10B H 0.4205 0.4424 0.6761 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4807(3) 0.3814(3) 0.6530(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.5107 0.3844 0.7068 0.119 Uiso 1 1 calc R U . . .
H11B H 0.4921 0.4097 0.6162 0.119 Uiso 1 1 calc R U . . .
H11C H 0.4796 0.3388 0.6332 0.119 Uiso 1 1 calc R U . . .
C12 C 0.4100(2) 0.2535(2) 0.9118(3) 0.0369(12) Uani 1 1 d . . . . .
C13 C 0.4352(3) 0.1977(3) 0.9456(3) 0.0448(14) Uani 1 1 d . . . . .
H13 H 0.4773 0.1888 0.9691 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3864(3) 0.1568(3) 0.9385(3) 0.0477(15) Uani 1 1 d . . . . .
H14 H 0.3889 0.1148 0.9555 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3348(3) 0.1897(3) 0.9021(3) 0.0488(15) Uani 1 1 d . . . . .
H15 H 0.2934 0.1708 0.8808 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4399(2) 0.3129(3) 0.9022(3) 0.0466(14) Uani 1 1 d . . . . .
H16A H 0.4594 0.3310 0.9562 0.056 Uiso 1 1 calc R U . . .
H16B H 0.4723 0.3039 0.8779 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4142(3) 0.4234(3) 0.8824(3) 0.0510(15) Uani 1 1 d . . . . .
C18 C 0.4785(3) 0.4406(3) 0.8839(4) 0.0690(19) Uani 1 1 d . . . . .
H18A H 0.5077 0.4120 0.9193 0.103 Uiso 1 1 calc R U . . .
H18B H 0.4877 0.4831 0.9041 0.103 Uiso 1 1 calc R U . . .
H18C H 0.4814 0.4379 0.8292 0.103 Uiso 1 1 calc R U . . .
C19 C 0.3703(3) 0.4692(3) 0.8250(4) 0.0656(18) Uani 1 1 d . . . . .
H19A H 0.3745 0.4659 0.7711 0.098 Uiso 1 1 calc R U . . .
H19B H 0.3800 0.5116 0.8452 0.098 Uiso 1 1 calc R U . . .
H19C H 0.3283 0.4594 0.8222 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4070(3) 0.4323(3) 0.9663(4) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.3650 0.4232 0.9637 0.108 Uiso 1 1 calc R U . . .
H20B H 0.4169 0.4752 0.9839 0.108 Uiso 1 1 calc R U . . .
H20C H 0.4346 0.4041 1.0047 0.108 Uiso 1 1 calc R U . . .
C21 C 0.2389(3) 0.3647(4) 0.8608(4) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.2387 0.4101 0.8525 0.088 Uiso 1 1 calc R U . . .
H21B H 0.2000 0.3484 0.8243 0.088 Uiso 1 1 calc R U . . .
C22 C 0.2400(4) 0.3533(5) 0.9439(5) 0.115(3) Uani 1 1 d . . . . .
H22A H 0.2300 0.3098 0.9498 0.173 Uiso 1 1 calc R U . . .
H22B H 0.2100 0.3801 0.9566 0.173 Uiso 1 1 calc R U . . .
H22C H 0.2806 0.3625 0.9809 0.173 Uiso 1 1 calc R U . . .
C23 C 0.5820(4) 0.1070(4) 0.8551(6) 0.0994(13) Uani 1 1 d . U . . .
H23A H 0.5881 0.1500 0.8394 0.119 Uiso 1 1 calc R U . . .
H23B H 0.5794 0.0794 0.8089 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6316(4) 0.0886(5) 0.9237(6) 0.1068(14) Uani 1 1 d . U . . .
H24A H 0.6595 0.0606 0.9073 0.128 Uiso 1 1 calc R U . . .
H24B H 0.6549 0.1253 0.9507 0.128 Uiso 1 1 calc R U . . .
C25 C 0.6051(4) 0.0576(5) 0.9758(6) 0.1065(14) Uani 1 1 d . U . . .
H25A H 0.6176 0.0778 1.0294 0.128 Uiso 1 1 calc R U . . .
H25B H 0.6187 0.0139 0.9828 0.128 Uiso 1 1 calc R U . . .
C26 C 0.5379(4) 0.0606(4) 0.9391(5) 0.0963(13) Uani 1 1 d . U . . .
H26A H 0.5213 0.0195 0.9186 0.116 Uiso 1 1 calc R U . . .
H26B H 0.5185 0.0749 0.9791 0.116 Uiso 1 1 calc R U . . .
C31 C 0.8094(3) 0.3287(3) 0.5117(4) 0.0581(17) Uani 1 1 d . . . . .
H31 H 0.7793 0.3598 0.4926 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8684(3) 0.3328(3) 0.5119(4) 0.0668(19) Uani 1 1 d . . . . .
H32 H 0.8864 0.3666 0.4929 0.080 Uiso 1 1 calc R U . . .
C33 C 0.8979(3) 0.2765(3) 0.5465(4) 0.0656(19) Uani 1 1 d . . . . .
H33 H 0.9393 0.2657 0.5555 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8542(2) 0.2407(3) 0.5640(3) 0.0439(14) Uani 1 1 d . . . . .
C35 C 0.8580(2) 0.1779(3) 0.6014(4) 0.0508(15) Uani 1 1 d . . . . .
H35A H 0.8832 0.1508 0.5789 0.061 Uiso 1 1 calc R U . . .
H35B H 0.8787 0.1816 0.6601 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7980(3) 0.0838(3) 0.5541(4) 0.0633(18) Uani 1 1 d . . . . .
C37 C 0.7352(3) 0.0555(3) 0.5439(5) 0.078(2) Uani 1 1 d . . . . .
H37A H 0.7293 0.0514 0.5968 0.117 Uiso 1 1 calc R U . . .
H37B H 0.7325 0.0146 0.5188 0.117 Uiso 1 1 calc R U . . .
H37C H 0.7036 0.0826 0.5096 0.117 Uiso 1 1 calc R U . . .
C38 C 0.8467(3) 0.0428(3) 0.6126(5) 0.094(3) Uani 1 1 d . . . . .
H38A H 0.8872 0.0572 0.6145 0.140 Uiso 1 1 calc R U . . .
H38B H 0.8413 -0.0003 0.5938 0.140 Uiso 1 1 calc R U . . .
H38C H 0.8424 0.0453 0.6665 0.140 Uiso 1 1 calc R U . . .
C39 C 0.8072(4) 0.0866(4) 0.4717(5) 0.084(2) Uani 1 1 d . . . . .
H39A H 0.7746 0.1114 0.4350 0.126 Uiso 1 1 calc R U . . .
H39B H 0.8062 0.0446 0.4501 0.126 Uiso 1 1 calc R U . . .
H39C H 0.8466 0.1057 0.4768 0.126 Uiso 1 1 calc R U . . .
C40 C 0.6795(3) 0.2126(3) 0.4116(4) 0.0575(16) Uani 1 1 d . . . . .
H40A H 0.6822 0.2555 0.3931 0.069 Uiso 1 1 calc R U . . .
H40B H 0.7020 0.1862 0.3842 0.069 Uiso 1 1 calc R U . . .
C41 C 0.6141(3) 0.1941(4) 0.3786(4) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.6094 0.1512 0.3941 0.121 Uiso 1 1 calc R U . . .
H41B H 0.6007 0.1974 0.3197 0.121 Uiso 1 1 calc R U . . .
H41C H 0.5894 0.2215 0.4004 0.121 Uiso 1 1 calc R U . . .
C42 C 0.8701(3) 0.2541(4) 0.8021(4) 0.0664(19) Uani 1 1 d . . . . .
H42 H 0.9045 0.2279 0.8220 0.080 Uiso 1 1 calc R U . . .
C43 C 0.8662(3) 0.3136(4) 0.8276(4) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.8964 0.3352 0.8684 0.088 Uiso 1 1 calc R U . . .
C44 C 0.8083(3) 0.3368(3) 0.7814(4) 0.0639(18) Uani 1 1 d . . . . .
H44 H 0.7922 0.3768 0.7847 0.077 Uiso 1 1 calc R U . . .
C45 C 0.7801(3) 0.2887(3) 0.7301(3) 0.0533(16) Uani 1 1 d . . . . .
C46 C 0.7188(3) 0.2868(3) 0.6658(4) 0.0606(17) Uani 1 1 d . . . . .
H46A H 0.6874 0.3016 0.6891 0.073 Uiso 1 1 calc R U . . .
H46B H 0.7192 0.3154 0.6217 0.073 Uiso 1 1 calc R U . . .
C47 C 0.6377(2) 0.2092(3) 0.6267(3) 0.0566(17) Uani 1 1 d . . . . .
C48 C 0.5932(3) 0.2565(3) 0.5771(4) 0.0673(19) Uani 1 1 d . . . . .
H48A H 0.6010 0.2969 0.6041 0.101 Uiso 1 1 calc R U . . .
H48B H 0.5515 0.2434 0.5714 0.101 Uiso 1 1 calc R U . . .
H48C H 0.5982 0.2599 0.5236 0.101 Uiso 1 1 calc R U . . .
C49 C 0.6295(3) 0.2032(5) 0.7104(4) 0.104(3) Uani 1 1 d . . . . .
H49A H 0.6563 0.1704 0.7409 0.156 Uiso 1 1 calc R U . . .
H49B H 0.5871 0.1927 0.7043 0.156 Uiso 1 1 calc R U . . .
H49C H 0.6400 0.2426 0.7394 0.156 Uiso 1 1 calc R U . . .
C50 C 0.6214(3) 0.1461(3) 0.5849(4) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.6242 0.1487 0.5301 0.107 Uiso 1 1 calc R U . . .
H50B H 0.5799 0.1348 0.5823 0.107 Uiso 1 1 calc R U . . .
H50C H 0.6499 0.1146 0.6155 0.107 Uiso 1 1 calc R U . . .
C51 C 0.7653(4) 0.0940(6) 0.7704(6) 0.139(5) Uani 1 1 d . . . . .
H51A H 0.7428 0.1125 0.8046 0.166 Uiso 1 1 calc R U . . .
H51B H 0.7404 0.0593 0.7403 0.166 Uiso 1 1 calc R U . . .
C52A C 0.8184(7) 0.0697(8) 0.8205(10) 0.123(6) Uani 0.6 1 d . U P . .
H52A H 0.8291 0.0324 0.7958 0.184 Uiso 1 1 calc R U . . .
H52B H 0.8131 0.0588 0.8723 0.184 Uiso 1 1 calc R U . . .
H52C H 0.8511 0.1003 0.8292 0.184 Uiso 1 1 calc R U . . .
C52B C 0.7670(12) 0.0900(12) 0.8380(17) 0.116(8) Uani 0.4 1 d . U P . .
C57 C 0.8789(5) 0.4883(6) 0.6265(9) 0.165(3) Uani 1 1 d . U . . .
H57A H 0.9011 0.4668 0.5942 0.198 Uiso 1 1 calc R U . . .
H57B H 0.9087 0.5101 0.6717 0.198 Uiso 1 1 calc R U . . .
C58 C 0.8354(5) 0.5316(6) 0.5769(9) 0.167(3) Uani 1 1 d . U . . .
H58A H 0.8491 0.5746 0.5923 0.200 Uiso 1 1 calc R U . . .
H58B H 0.8322 0.5256 0.5196 0.200 Uiso 1 1 calc R U . . .
C59 C 0.7787(6) 0.5221(6) 0.5873(9) 0.166(3) Uani 1 1 d . U . . .
H59A H 0.7469 0.5176 0.5344 0.199 Uiso 1 1 calc R U . . .
H59B H 0.7680 0.5577 0.6160 0.199 Uiso 1 1 calc R U . . .
C60 C 0.7833(5) 0.4671(6) 0.6333(9) 0.164(3) Uani 1 1 d . U . . .
H60A H 0.7556 0.4350 0.6012 0.197 Uiso 1 1 calc R U . . .
H60B H 0.7717 0.4755 0.6823 0.197 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C27A O2 C30A 104.5(13) . .
C27B O2 C30B 103.1(12) . .
C27A O2 Na1 141.0(9) . .
C27B O2 Na1 122.1(12) . .
C30A O2 Na1 114.0(8) . .
C30B O2 Na1 116.1(8) . .
O2 C27A C28A 107.7(13) . .
O2 C27A H27A 110.2 . .
C28A C27A H27A 110.2 . .
O2 C27A H27B 110.2 . .
C28A C27A H27B 110.2 . .
H27A C27A H27B 108.5 . .
C27A C28A C29A 102.1(12) . .
C27A C28A H28A 111.3 . .
C29A C28A H28A 111.3 . .
C27A C28A H28B 111.3 . .
C29A C28A H28B 111.3 . .
H28A C28A H28B 109.2 . .
C30A C29A C28A 97.7(12) . .
C30A C29A H29A 112.2 . .
C28A C29A H29A 112.2 . .
C30A C29A H29B 112.2 . .
C28A C29A H29B 112.2 . .
H29A C29A H29B 109.8 . .
O2 C30A C29A 101.3(13) . .
O2 C30A H30A 111.5 . .
C29A C30A H30A 111.5 . .
O2 C30A H30B 111.5 . .
C29A C30A H30B 111.5 . .
H30A C30A H30B 109.3 . .
O2 C27B C28B 106.1(16) . .
O2 C27B H27C 110.5 . .
C28B C27B H27C 110.5 . .
O2 C27B H27D 110.5 . .
C28B C27B H27D 110.5 . .
H27C C27B H27D 108.7 . .
C27B C28B C29B 96.6(14) . .
C27B C28B H28C 112.4 . .
C29B C28B H28C 112.4 . .
C27B C28B H28D 112.4 . .
C29B C28B H28D 112.4 . .
H28C C28B H28D 110.0 . .
C30B C29B C28B 102.0(13) . .
C30B C29B H29C 111.4 . .
C28B C29B H29C 111.4 . .
C30B C29B H29D 111.4 . .
C28B C29B H29D 111.4 . .
H29C C29B H29D 109.2 . .
O2 C30B C29B 109.2(12) . .
O2 C30B H30C 109.8 . .
C29B C30B H30C 109.8 . .
O2 C30B H30D 109.8 . .
C29B C30B H30D 109.8 . .
H30C C30B H30D 108.3 . .
C56A O3 C53A 106.4(11) . .
C53B O3 C56B 104.0(14) . .
C56A O3 Na4 131.5(8) . .
C53A O3 Na4 119.4(8) . .
C53B O3 Na4 130.9(13) . .
C56B O3 Na4 123.1(8) . .
O3 C53A C54A 106.6(13) . .
O3 C53A H53A 110.4 . .
C54A C53A H53A 110.4 . .
O3 C53A H53B 110.4 . .
C54A C53A H53B 110.4 . .
H53A C53A H53B 108.6 . .
C53A C54A C55A 98.3(12) . .
C53A C54A H54A 112.1 . .
C55A C54A H54A 112.1 . .
C53A C54A H54B 112.1 . .
C55A C54A H54B 112.1 . .
H54A C54A H54B 109.7 . .
C56A C55A C54A 99.8(12) . .
C56A C55A H55A 111.8 . .
C54A C55A H55A 111.8 . .
C56A C55A H55B 111.8 . .
C54A C55A H55B 111.8 . .
H55A C55A H55B 109.5 . .
O3 C56A C55A 108.9(12) . .
O3 C56A H56A 109.9 . .
C55A C56A H56A 109.9 . .
O3 C56A H56B 109.9 . .
C55A C56A H56B 109.9 . .
H56A C56A H56B 108.3 . .
O3 C53B C54B 104.2(17) . .
O3 C53B H53C 110.9 . .
C54B C53B H53C 110.9 . .
O3 C53B H53D 110.9 . .
C54B C53B H53D 110.9 . .
H53C C53B H53D 108.9 . .
C53B C54B C55B 87(2) . .
C53B C54B H54C 114.2 . .
C55B C54B H54C 114.2 . .
C53B C54B H54D 114.2 . .
C55B C54B H54D 114.2 . .
H54C C54B H54D 111.4 . .
C56B C55B C54B 83(2) . .
C56B C55B H55C 114.8 . .
C54B C55B H55C 114.8 . .
C56B C55B H55D 114.8 . .
C54B C55B H55D 114.8 . .
H55C C55B H55D 111.9 . .
C55B C56B O3 103.2(16) . .
C55B C56B H56C 111.1 . .
O3 C56B H56C 111.1 . .
C55B C56B H56D 111.1 . .
O3 C56B H56D 111.1 . .
H56C C56B H56D 109.1 . .
C10 Zn1 N4 127.5(2) . .
C10 Zn1 N1 107.6(2) . .
N4 Zn1 N1 107.60(17) . .
C10 Zn1 N2 127.1(2) . .
N4 Zn1 N2 94.23(17) . .
N1 Zn1 N2 84.03(17) . .
C10 Zn1 Zn2 149.47(19) . .
N4 Zn1 Zn2 47.23(12) . .
N1 Zn1 Zn2 101.61(12) . .
N2 Zn1 Zn2 47.19(12) . .
C10 Zn1 Na2 67.76(18) . 4_565
N4 Zn1 Na2 159.45(13) . 4_565
N1 Zn1 Na2 51.89(12) . 4_565
N2 Zn1 Na2 83.15(13) . 4_565
Zn2 Zn1 Na2 128.29(5) . 4_565
C21 Zn2 N3 117.3(2) . .
C21 Zn2 N4 129.8(3) . .
N3 Zn2 N4 83.00(17) . .
C21 Zn2 N2 123.3(2) . .
N3 Zn2 N2 101.21(17) . .
N4 Zn2 N2 92.75(17) . .
C21 Zn2 Zn1 146.4(2) . .
N3 Zn2 Zn1 96.07(12) . .
N4 Zn2 Zn1 45.77(12) . .
N2 Zn2 Zn1 47.15(12) . .
C40 Zn3 N8 131.6(2) . .
C40 Zn3 N5 105.0(2) . .
N8 Zn3 N5 105.20(19) . .
C40 Zn3 N6 126.3(2) . .
N8 Zn3 N6 94.35(18) . .
N5 Zn3 N6 82.74(18) . .
C40 Zn3 Zn4 155.80(19) . .
N8 Zn3 Zn4 47.95(13) . .
N5 Zn3 Zn4 97.08(13) . .
N6 Zn3 Zn4 46.44(13) . .
C51 Zn4 N6 128.8(4) . .
C51 Zn4 N7 112.3(4) . .
N6 Zn4 N7 102.83(19) . .
C51 Zn4 N8 125.8(3) . .
N6 Zn4 N8 93.44(17) . .
N7 Zn4 N8 83.26(19) . .
C51 Zn4 Zn3 150.4(3) . .
N6 Zn4 Zn3 47.58(12) . .
N7 Zn4 Zn3 95.72(14) . .
N8 Zn4 Zn3 45.90(12) . .
O2 Na1 O1 90.0(2) . .
O2 Na1 C13 118.9(2) . .
O1 Na1 C13 88.17(19) . .
O2 Na1 C1 125.4(2) . .
O1 Na1 C1 102.02(19) . .
C13 Na1 C1 114.52(19) . .
O2 Na1 C2 96.57(19) . .
O1 Na1 C2 103.12(19) . .
C13 Na1 C2 142.92(19) . .
C1 Na1 C2 28.91(17) . .
O2 Na1 N1 131.26(18) . .
O1 Na1 N1 125.78(18) . .
C13 Na1 N1 96.47(16) . .
C1 Na1 N1 28.80(14) . .
C2 Na1 N1 48.32(15) . .
O2 Na1 C4 104.22(19) . .
O1 Na1 C4 148.43(19) . .
C13 Na1 C4 108.21(17) . .
C1 Na1 C4 46.83(16) . .
C2 Na1 C4 48.04(17) . .
N1 Na1 C4 28.52(13) . .
O2 Na1 C3 84.40(19) . .
O1 Na1 C3 130.1(2) . .
C13 Na1 C3 136.96(18) . .
C1 Na1 C3 47.55(18) . .
C2 Na1 C3 29.71(18) . .
N1 Na1 C3 47.87(15) . .
C4 Na1 C3 28.87(15) . .
O2 Na1 C14 91.32(19) . .
O1 Na1 C14 99.95(19) . .
C13 Na1 C14 29.90(17) . .
C1 Na1 C14 136.57(18) . .
C2 Na1 C14 155.58(19) . .
N1 Na1 C14 110.41(16) . .
C4 Na1 C14 107.60(18) . .
C3 Na1 C14 129.6(2) . .
O2 Na1 C12 133.53(19) . .
O1 Na1 C12 108.39(19) . .
C13 Na1 C12 26.63(15) . .
C1 Na1 C12 92.80(17) . .
C2 Na1 C12 118.73(17) . .
N1 Na1 C12 70.69(14) . .
C4 Na1 C12 82.15(15) . .
C3 Na1 C12 111.01(16) . .
C14 Na1 C12 44.51(15) . .
C14 Na2 C13 30.87(17) . .
C14 Na2 C4 163.3(2) . 4_566
C13 Na2 C4 164.6(2) . 4_566
C14 Na2 C3 164.1(2) . 4_566
C13 Na2 C3 139.6(2) . 4_566
C4 Na2 C3 29.84(16) 4_566 4_566
C14 Na2 N1 146.4(2) . 4_566
C13 Na2 N1 140.8(2) . 4_566
C4 Na2 N1 29.28(14) 4_566 4_566
C3 Na2 N1 49.08(16) 4_566 4_566
C14 Na2 C15 29.39(17) . .
C13 Na2 C15 48.46(18) . .
C4 Na2 C15 145.5(2) 4_566 .
C3 Na2 C15 138.3(2) 4_566 .
N1 Na2 C15 162.97(19) 4_566 .
C14 Na2 C1 140.6(2) . 4_566
C13 Na2 C1 118.0(2) . 4_566
C4 Na2 C1 47.55(16) 4_566 4_566
C3 Na2 C1 48.16(18) 4_566 4_566
N1 Na2 C1 28.96(14) 4_566 4_566
C15 Na2 C1 166.3(2) . 4_566
C14 Na2 C2 147.2(2) . 4_566
C13 Na2 C2 116.4(2) . 4_566
C4 Na2 C2 48.77(17) 4_566 4_566
C3 Na2 C2 30.06(18) 4_566 4_566
N1 Na2 C2 48.60(15) 4_566 4_566
C15 Na2 C2 147.4(2) . 4_566
C1 Na2 C2 28.74(16) 4_566 4_566
C14 Na2 C12 48.57(17) . .
C13 Na2 C12 29.22(15) . .
C4 Na2 C12 146.50(19) 4_566 .
C3 Na2 C12 116.79(19) 4_566 .
N1 Na2 C12 150.26(18) 4_566 .
C15 Na2 C12 46.40(16) . .
C1 Na2 C12 121.33(19) 4_566 .
C2 Na2 C12 104.87(18) 4_566 .
C14 Na2 N3 48.19(16) . .
C13 Na2 N3 47.77(15) . .
C4 Na2 N3 138.45(19) 4_566 .
C3 Na2 N3 116.24(19) 4_566 .
N1 Na2 N3 165.30(18) 4_566 .
C15 Na2 N3 28.22(15) . .
C1 Na2 N3 143.95(19) 4_566 .
C2 Na2 N3 119.23(18) 4_566 .
C12 Na2 N3 27.65(13) . .
C14 Na2 Zn1 113.75(16) . 4_566
C13 Na2 Zn1 128.59(16) . 4_566
C4 Na2 Zn1 53.61(12) 4_566 4_566
C3 Na2 Zn1 81.95(13) 4_566 4_566
N1 Na2 Zn1 37.05(10) 4_566 4_566
C15 Na2 Zn1 127.03(15) . 4_566
C1 Na2 Zn1 61.15(13) 4_566 4_566
C2 Na2 Zn1 85.42(13) 4_566 4_566
C12 Na2 Zn1 157.79(15) . 4_566
N3 Na2 Zn1 154.78(13) . 4_566
C31 Na3 C43 137.0(2) . 4_565
C31 Na3 C42 124.1(2) . 4_565
C43 Na3 C42 29.8(2) 4_565 4_565
C31 Na3 N5 30.15(16) . .
C43 Na3 N5 131.3(2) 4_565 .
C42 Na3 N5 138.91(19) 4_565 .
C31 Na3 N7 133.2(2) . 4_565
C43 Na3 N7 48.5(2) 4_565 4_565
C42 Na3 N7 28.71(17) 4_565 4_565
N5 Na3 N7 161.19(19) . 4_565
C31 Na3 C44 166.3(2) . 4_565
C43 Na3 C44 30.1(2) 4_565 4_565
C42 Na3 C44 48.5(2) 4_565 4_565
N5 Na3 C44 144.6(2) . 4_565
N7 Na3 C44 47.77(19) 4_565 4_565
C31 Na3 C32 28.52(19) . .
C43 Na3 C32 109.4(2) 4_565 .
C42 Na3 C32 96.8(2) 4_565 .
N5 Na3 C32 47.71(16) . .
N7 Na3 C32 113.50(19) 4_565 .
C44 Na3 C32 139.4(2) 4_565 .
C31 Na3 C45 159.0(2) . 4_565
C43 Na3 C45 47.84(19) 4_565 4_565
C42 Na3 C45 46.78(19) 4_565 4_565
N5 Na3 C45 170.3(2) . 4_565
N7 Na3 C45 28.12(16) 4_565 4_565
C44 Na3 C45 28.53(18) 4_565 4_565
C32 Na3 C45 141.2(2) . 4_565
C31 Na3 C34 46.80(18) . .
C43 Na3 C34 103.6(2) 4_565 .
C42 Na3 C34 114.78(19) 4_565 .
N5 Na3 C34 27.80(14) . .
N7 Na3 C34 143.12(18) 4_565 .
C44 Na3 C34 122.3(2) 4_565 .
C32 Na3 C34 45.92(18) . .
C45 Na3 C34 150.0(2) 4_565 .
C31 Na3 C33 45.9(2) . .
C43 Na3 C33 92.9(2) 4_565 .
C42 Na3 C33 93.4(2) 4_565 .
N5 Na3 C33 45.55(16) . .
N7 Na3 C33 119.30(18) 4_565 .
C44 Na3 C33 120.4(2) 4_565 .
C32 Na3 C33 27.83(19) . .
C45 Na3 C33 138.66(19) 4_565 .
C34 Na3 C33 26.65(16) . .
O3 Na4 O4 93.1(2) . .
O3 Na4 C44 116.5(2) . .
O4 Na4 C44 86.2(2) . .
O3 Na4 C31 124.9(2) . .
O4 Na4 C31 85.3(2) . .
C44 Na4 C31 118.2(2) . .
O3 Na4 N5 135.5(2) . .
O4 Na4 N5 109.4(2) . .
C44 Na4 N5 103.21(19) . .
C31 Na4 N5 28.84(16) . .
O3 Na4 C32 96.7(2) . .
O4 Na4 C32 90.1(2) . .
C44 Na4 C32 146.7(2) . .
C31 Na4 C32 28.50(19) . .
N5 Na4 C32 47.42(17) . .
O3 Na4 C43 91.3(2) . .
O4 Na4 C43 103.4(3) . .
C44 Na4 C43 29.6(2) . .
C31 Na4 C43 142.6(2) . .
N5 Na4 C43 118.4(2) . .
C32 Na4 C43 164.0(2) . .
O3 Na4 C34 110.2(2) . .
O4 Na4 C34 132.0(2) . .
C44 Na4 C34 116.3(2) . .
C31 Na4 C34 46.87(18) . .
N5 Na4 C34 28.22(14) . .
C32 Na4 C34 47.31(18) . .
C43 Na4 C34 116.8(2) . .
O3 Na4 C33 88.4(2) . .
O4 Na4 C33 118.8(2) . .
C44 Na4 C33 144.6(2) . .
C31 Na4 C33 47.5(2) . .
N5 Na4 C33 47.17(17) . .
C32 Na4 C33 29.5(2) . .
C43 Na4 C33 137.7(3) . .
C34 Na4 C33 28.34(17) . .
O3 Na4 C45 137.3(2) . .
O4 Na4 C45 102.7(2) . .
C44 Na4 C45 28.68(18) . .
C31 Na4 C45 96.01(19) . .
N5 Na4 C45 75.65(17) . .
C32 Na4 C45 122.3(2) . .
C43 Na4 C45 46.65(19) . .
C34 Na4 C45 88.04(18) . .
C33 Na4 C45 116.4(2) . .
O3 Na4 C42 95.5(2) . .
O4 Na4 C42 130.0(2) . .
C44 Na4 C42 46.3(2) . .
C31 Na4 C42 126.5(2) . .
N5 Na4 C42 98.00(19) . .
C32 Na4 C42 137.2(2) . .
C43 Na4 C42 27.5(2) . .
C34 Na4 C42 90.0(2) . .
C33 Na4 C42 110.5(2) . .
C45 Na4 C42 44.59(18) . .
O3 Na4 N7 120.4(2) . .
O4 Na4 N7 129.1(2) . .
C44 Na4 N7 45.89(18) . .
C31 Na4 N7 101.47(18) . .
N5 Na4 N7 74.06(15) . .
C32 Na4 N7 119.25(19) . .
C43 Na4 N7 45.08(19) . .
C34 Na4 N7 74.06(16) . .
C33 Na4 N7 100.61(19) . .
C45 Na4 N7 26.90(15) . .
C42 Na4 N7 26.32(15) . .
C26 O1 C23 107.7(6) . .
C26 O1 Na1 123.3(4) . .
C23 O1 Na1 128.4(5) . .
C57 O4 C60 108.6(8) . .
C57 O4 Na4 121.2(6) . .
C60 O4 Na4 123.4(6) . .
C4 N1 C1 106.5(4) . .
C4 N1 Zn1 109.9(3) . .
C1 N1 Zn1 136.4(4) . .
C4 N1 Na2 73.6(3) . 4_565
C1 N1 Na2 76.9(3) . 4_565
Zn1 N1 Na2 91.06(16) . 4_565
C4 N1 Na1 76.1(3) . .
C1 N1 Na1 74.5(3) . .
Zn1 N1 Na1 137.2(2) . .
Na2 N1 Na1 129.71(18) 4_565 .
C5 N2 C6 112.0(4) . .
C5 N2 Zn1 108.9(3) . .
C6 N2 Zn1 118.0(4) . .
C5 N2 Zn2 111.7(3) . .
C6 N2 Zn2 117.9(3) . .
Zn1 N2 Zn2 85.66(16) . .
C12 N3 C15 106.5(5) . .
C12 N3 Zn2 112.3(3) . .
C15 N3 Zn2 140.9(4) . .
C12 N3 Na2 74.1(3) . .
C15 N3 Na2 70.5(3) . .
Zn2 N3 Na2 124.2(2) . .
C16 N4 C17 111.6(4) . .
C16 N4 Zn1 110.9(3) . .
C17 N4 Zn1 115.9(3) . .
C16 N4 Zn2 110.2(3) . .
C17 N4 Zn2 119.1(3) . .
Zn1 N4 Zn2 87.00(16) . .
C34 N5 C31 107.9(5) . .
C34 N5 Zn3 110.1(4) . .
C31 N5 Zn3 137.1(4) . .
C34 N5 Na3 86.2(3) . .
C31 N5 Na3 72.9(3) . .
Zn3 N5 Na3 90.47(18) . .
C34 N5 Na4 77.6(3) . .
C31 N5 Na4 74.7(3) . .
Zn3 N5 Na4 132.6(2) . .
Na3 N5 Na4 136.90(19) . .
C35 N6 C36 110.7(5) . .
C35 N6 Zn4 110.4(4) . .
C36 N6 Zn4 117.6(4) . .
C35 N6 Zn3 110.7(3) . .
C36 N6 Zn3 119.2(4) . .
Zn4 N6 Zn3 85.98(17) . .
C42 N7 C45 107.7(6) . .
C42 N7 Zn4 140.0(5) . .
C45 N7 Zn4 110.7(4) . .
C42 N7 Na3 71.3(3) . 4_566
C45 N7 Na3 79.2(3) . 4_566
Zn4 N7 Na3 105.2(2) . 4_566
C42 N7 Na4 74.1(4) . .
C45 N7 Na4 70.7(3) . .
Zn4 N7 Na4 129.5(2) . .
Na3 N7 Na4 123.7(2) 4_566 .
C46 N8 C47 110.8(5) . .
C46 N8 Zn3 111.1(4) . .
C47 N8 Zn3 118.0(3) . .
C46 N8 Zn4 110.6(3) . .
C47 N8 Zn4 118.1(4) . .
Zn3 N8 Zn4 86.15(17) . .
N1 C1 C2 111.2(5) . .
N1 C1 Na1 76.7(3) . .
C2 C1 Na1 76.6(3) . .
N1 C1 Na2 74.1(3) . 4_565
C2 C1 Na2 76.7(3) . 4_565
Na1 C1 Na2 129.4(2) . 4_565
N1 C1 H1 124.4 . .
C2 C1 H1 124.4 . .
Na1 C1 H1 114.1 . .
Na2 C1 H1 116.5 4_565 .
C1 C2 C3 105.6(5) . .
C1 C2 Na1 74.4(3) . .
C3 C2 Na1 76.2(3) . .
C1 C2 Na2 74.6(3) . 4_565
C3 C2 Na2 72.3(3) . 4_565
Na1 C2 Na2 127.1(2) . 4_565
C1 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
Na1 C2 H2 114.7 . .
Na2 C2 H2 118.1 4_565 .
C4 C3 C2 106.5(5) . .
C4 C3 Na2 73.7(3) . 4_565
C2 C3 Na2 77.6(3) . 4_565
C4 C3 Na1 74.8(3) . .
C2 C3 Na1 74.1(3) . .
Na2 C3 Na1 128.8(2) 4_565 .
C4 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
Na2 C3 H3 114.4 4_565 .
Na1 C3 H3 116.7 . .
N1 C4 C3 110.1(5) . .
N1 C4 C5 118.4(4) . .
C3 C4 C5 131.6(5) . .
N1 C4 Na2 77.1(3) . 4_565
C3 C4 Na2 76.5(3) . 4_565
C5 C4 Na2 113.5(3) . 4_565
N1 C4 Na1 75.4(3) . .
C3 C4 Na1 76.3(3) . .
C5 C4 Na1 114.8(3) . .
Na2 C4 Na1 131.3(2) 4_565 .
N2 C5 C4 113.3(4) . .
N2 C5 H5A 108.9 . .
C4 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C9 C6 N2 109.2(5) . .
C9 C6 C7 107.3(6) . .
N2 C6 C7 111.5(5) . .
C9 C6 C8 107.0(6) . .
N2 C6 C8 110.5(5) . .
C7 C6 C8 111.1(6) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 Zn1 115.2(5) . .
C11 C10 H10A 108.5 . .
Zn1 C10 H10A 108.5 . .
C11 C10 H10B 108.5 . .
Zn1 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 C13 109.8(5) . .
N3 C12 C16 120.0(5) . .
C13 C12 C16 130.2(5) . .
N3 C12 Na2 78.3(3) . .
C13 C12 Na2 69.5(3) . .
C16 C12 Na2 118.9(3) . .
N3 C12 Na1 95.9(3) . .
C13 C12 Na1 57.7(3) . .
C16 C12 Na1 114.3(3) . .
Na2 C12 Na1 121.25(19) . .
C12 C13 C14 106.6(5) . .
C12 C13 Na1 95.6(3) . .
C14 C13 Na1 82.2(3) . .
C12 C13 Na2 81.3(3) . .
C14 C13 Na2 73.2(3) . .
Na1 C13 Na2 153.0(3) . .
C12 C13 H13 126.7 . .
C14 C13 H13 126.7 . .
Na1 C13 H13 91.8 . .
Na2 C13 H13 111.7 . .
C15 C14 C13 106.1(5) . .
C15 C14 Na2 79.4(3) . .
C13 C14 Na2 76.0(3) . .
C15 C14 Na1 99.9(4) . .
C13 C14 Na1 67.9(3) . .
Na2 C14 Na1 142.2(2) . .
C15 C14 H14 127.0 . .
C13 C14 H14 127.0 . .
Na2 C14 H14 110.7 . .
Na1 C14 H14 99.8 . .
C14 C15 N3 111.0(5) . .
C14 C15 Na2 71.2(3) . .
N3 C15 Na2 81.2(3) . .
C14 C15 H15 124.0 . .
N3 C15 H15 124.0 . .
Na2 C15 H15 124.0 . .
N4 C16 C12 113.7(4) . .
N4 C16 H16A 108.8 . .
C12 C16 H16A 108.8 . .
N4 C16 H16B 108.8 . .
C12 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N4 C17 C18 111.6(5) . .
N4 C17 C20 111.4(5) . .
C18 C17 C20 110.5(5) . .
N4 C17 C19 108.9(5) . .
C18 C17 C19 107.1(5) . .
C20 C17 C19 107.1(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 Zn2 117.2(5) . .
C22 C21 H21A 108.0 . .
Zn2 C21 H21A 108.0 . .
C22 C21 H21B 108.0 . .
Zn2 C21 H21B 108.0 . .
H21A C21 H21B 107.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 C24 108.0(7) . .
O1 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O1 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24 C23 105.9(8) . .
C25 C24 H24A 110.5 . .
C23 C24 H24A 110.5 . .
C25 C24 H24B 110.5 . .
C23 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
C24 C25 C26 107.9(8) . .
C24 C25 H25A 110.1 . .
C26 C25 H25A 110.1 . .
C24 C25 H25B 110.1 . .
C26 C25 H25B 110.1 . .
H25A C25 H25B 108.4 . .
O1 C26 C25 105.1(7) . .
O1 C26 H26A 110.7 . .
C25 C26 H26A 110.7 . .
O1 C26 H26B 110.7 . .
C25 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
C32 C31 N5 109.5(6) . .
C32 C31 Na3 85.2(4) . .
N5 C31 Na3 77.0(3) . .
C32 C31 Na4 77.4(4) . .
N5 C31 Na4 76.5(3) . .
Na3 C31 Na4 141.1(3) . .
C32 C31 H31 125.3 . .
N5 C31 H31 125.3 . .
Na3 C31 H31 105.5 . .
Na4 C31 H31 113.0 . .
C31 C32 C33 106.8(6) . .
C31 C32 Na4 74.1(4) . .
C33 C32 Na4 76.3(4) . .
C31 C32 Na3 66.3(4) . .
C33 C32 Na3 83.7(4) . .
Na4 C32 Na3 127.6(2) . .
C31 C32 H32 126.6 . .
C33 C32 H32 126.6 . .
Na4 C32 H32 115.4 . .
Na3 C32 H32 115.5 . .
C34 C33 C32 106.4(5) . .
C34 C33 Na4 75.6(4) . .
C32 C33 Na4 74.2(4) . .
C34 C33 Na3 71.5(4) . .
C32 C33 Na3 68.5(4) . .
Na4 C33 Na3 119.3(2) . .
C34 C33 H33 126.8 . .
C32 C33 H33 126.8 . .
Na4 C33 H33 115.8 . .
Na3 C33 H33 124.8 . .
N5 C34 C33 109.4(5) . .
N5 C34 C35 119.6(5) . .
C33 C34 C35 131.0(5) . .
N5 C34 Na4 74.2(3) . .
C33 C34 Na4 76.0(4) . .
C35 C34 Na4 114.9(4) . .
N5 C34 Na3 66.0(3) . .
C33 C34 Na3 81.9(4) . .
C35 C34 Na3 118.4(4) . .
Na4 C34 Na3 124.1(2) . .
N6 C35 C34 113.5(5) . .
N6 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
N6 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N6 C36 C39 110.2(5) . .
N6 C36 C37 107.7(5) . .
C39 C36 C37 108.3(6) . .
N6 C36 C38 110.7(6) . .
C39 C36 C38 111.2(6) . .
C37 C36 C38 108.5(6) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 Zn3 123.7(4) . .
C41 C40 H40A 106.4 . .
Zn3 C40 H40A 106.4 . .
C41 C40 H40B 106.4 . .
Zn3 C40 H40B 106.4 . .
H40A C40 H40B 106.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N7 C42 C43 110.2(6) . .
N7 C42 Na3 80.0(4) . 4_566
C43 C42 Na3 74.8(4) . 4_566
N7 C42 Na4 79.5(4) . .
C43 C42 Na4 71.0(4) . .
Na3 C42 Na4 130.6(3) 4_566 .
N7 C42 H42 124.9 . .
C43 C42 H42 124.9 . .
Na3 C42 H42 112.3 4_566 .
Na4 C42 H42 116.3 . .
C42 C43 C44 107.0(6) . .
C42 C43 Na3 75.4(4) . 4_566
C44 C43 Na3 80.1(4) . 4_566
C42 C43 Na4 81.5(4) . .
C44 C43 Na4 73.0(4) . .
Na3 C43 Na4 137.2(3) 4_566 .
C42 C43 H43 126.5 . .
C44 C43 H43 126.5 . .
Na3 C43 H43 110.9 4_566 .
Na4 C43 H43 111.8 . .
C45 C44 C43 105.8(7) . .
C45 C44 Na4 80.0(4) . .
C43 C44 Na4 77.4(4) . .
C45 C44 Na3 78.2(4) . 4_566
C43 C44 Na3 69.8(4) . 4_566
Na4 C44 Na3 133.5(3) . 4_566
C45 C44 H44 127.1 . .
C43 C44 H44 127.1 . .
Na4 C44 H44 108.9 . .
Na3 C44 H44 117.0 4_566 .
N7 C45 C44 109.3(6) . .
N7 C45 C46 120.8(6) . .
C44 C45 C46 129.9(6) . .
N7 C45 Na3 72.6(3) . 4_566
C44 C45 Na3 73.2(4) . 4_566
C46 C45 Na3 121.2(4) . 4_566
N7 C45 Na4 82.4(3) . .
C44 C45 Na4 71.4(3) . .
C46 C45 Na4 112.7(4) . .
Na3 C45 Na4 126.1(2) 4_566 .
N8 C46 C45 113.1(5) . .
N8 C46 H46A 109.0 . .
C45 C46 H46A 109.0 . .
N8 C46 H46B 109.0 . .
C45 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
N8 C47 C48 111.9(5) . .
N8 C47 C50 108.1(5) . .
C48 C47 C50 107.7(5) . .
N8 C47 C49 112.1(5) . .
C48 C47 C49 109.7(6) . .
C50 C47 C49 107.0(6) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52A C51 Zn4 118.2(9) . .
C52A C51 H51A 107.8 . .
Zn4 C51 H51A 107.8 . .
C52A C51 H51B 107.8 . .
Zn4 C51 H51B 107.8 . .
H51A C51 H51B 107.1 . .
C51 C52A H52A 109.5 . .
C51 C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C51 C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
O4 C57 C58 105.9(10) . .
O4 C57 H57A 110.5 . .
C58 C57 H57A 110.5 . .
O4 C57 H57B 110.5 . .
C58 C57 H57B 110.5 . .
H57A C57 H57B 108.7 . .
C59 C58 C57 109.5(10) . .
C59 C58 H58A 109.8 . .
C57 C58 H58A 109.8 . .
C59 C58 H58B 109.8 . .
C57 C58 H58B 109.8 . .
H58A C58 H58B 108.2 . .
C58 C59 C60 106.9(11) . .
C58 C59 H59A 110.3 . .
C60 C59 H59A 110.3 . .
C58 C59 H59B 110.3 . .
C60 C59 H59B 110.3 . .
H59A C59 H59B 108.6 . .
C59 C60 O4 108.1(9) . .
C59 C60 H60A 110.1 . .
O4 C60 H60A 110.1 . .
C59 C60 H60B 110.1 . .
O4 C60 H60B 110.1 . .
H60A C60 H60B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C27A 1.393(14) .
O2 C27B 1.438(14) .
O2 C30A 1.442(12) .
O2 C30B 1.443(13) .
O2 Na1 2.298(5) .
C27A C28A 1.485(17) .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A C29A 1.57(2) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.473(18) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C27B C28B 1.464(18) .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B C29B 1.55(2) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.454(16) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
O3 C56A 1.428(13) .
O3 C53A 1.431(15) .
O3 C53B 1.442(17) .
O3 C56B 1.445(14) .
O3 Na4 2.305(6) .
C53A C54A 1.450(16) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A C55A 1.59(2) .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C55A C56A 1.441(16) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C53B C54B 1.46(2) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B C55B 1.86(5) .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C55B C56B 1.431(19) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
Zn1 C10 2.049(6) .
Zn1 N4 2.060(4) .
Zn1 N1 2.085(4) .
Zn1 N2 2.111(4) .
Zn1 Zn2 2.8709(9) .
Zn1 Na2 3.460(3) 4_565
Zn2 C21 2.013(6) .
Zn2 N3 2.075(5) .
Zn2 N4 2.110(4) .
Zn2 N2 2.112(4) .
Zn3 C40 2.034(6) .
Zn3 N8 2.054(4) .
Zn3 N5 2.101(5) .
Zn3 N6 2.112(4) .
Zn3 Zn4 2.8540(9) .
Zn4 C51 2.028(9) .
Zn4 N6 2.073(5) .
Zn4 N7 2.094(6) .
Zn4 N8 2.124(5) .
Na1 O1 2.331(5) .
Na1 C13 2.617(5) .
Na1 C1 2.741(6) .
Na1 C2 2.769(6) .
Na1 N1 2.769(5) .
Na1 C4 2.777(5) .
Na1 C3 2.797(6) .
Na1 C14 2.799(6) .
Na1 C12 3.080(5) .
Na2 C14 2.627(6) .
Na2 C13 2.663(6) .
Na2 C4 2.680(6) 4_566
Na2 C3 2.715(6) 4_566
Na2 N1 2.723(5) 4_566
Na2 C15 2.729(6) .
Na2 C1 2.758(6) 4_566
Na2 C2 2.784(6) 4_566
Na2 C12 2.809(6) .
Na2 N3 2.860(5) .
Na2 Zn1 3.460(3) 4_566
Na3 C31 2.621(7) .
Na3 C43 2.661(7) 4_565
Na3 C42 2.667(7) 4_565
Na3 N5 2.672(5) .
Na3 N7 2.774(6) 4_565
Na3 C44 2.792(7) 4_565
Na3 C32 2.853(7) .
Na3 C45 2.855(6) 4_565
Na3 C34 2.919(6) .
Na3 C33 3.048(7) .
Na4 O4 2.359(6) .
Na4 C44 2.750(6) .
Na4 C31 2.755(7) .
Na4 N5 2.777(5) .
Na4 C32 2.795(7) .
Na4 C43 2.808(7) .
Na4 C34 2.819(6) .
Na4 C33 2.823(7) .
Na4 C45 2.858(6) .
Na4 C42 2.935(7) .
Na4 N7 3.001(6) .
O1 C26 1.396(9) .
O1 C23 1.411(9) .
O4 C57 1.400(11) .
O4 C60 1.432(11) .
N1 C4 1.366(6) .
N1 C1 1.371(7) .
N1 Na2 2.723(5) 4_565
N2 C5 1.481(7) .
N2 C6 1.501(7) .
N3 C12 1.356(6) .
N3 C15 1.368(7) .
N4 C16 1.471(7) .
N4 C17 1.499(7) .
N5 C34 1.365(7) .
N5 C31 1.378(7) .
N6 C35 1.459(7) .
N6 C36 1.521(8) .
N7 C42 1.353(8) .
N7 C45 1.370(8) .
N7 Na3 2.774(6) 4_566
N8 C46 1.477(8) .
N8 C47 1.495(7) .
C1 C2 1.376(8) .
C1 Na2 2.758(6) 4_565
C1 H1 0.9500 .
C2 C3 1.427(8) .
C2 Na2 2.784(6) 4_565
C2 H2 0.9500 .
C3 C4 1.389(7) .
C3 Na2 2.715(6) 4_565
C3 H3 0.9500 .
C4 C5 1.507(7) .
C4 Na2 2.680(6) 4_565
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C9 1.490(9) .
C6 C7 1.545(9) .
C6 C8 1.553(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.506(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.387(7) .
C12 C16 1.490(7) .
C13 C14 1.408(8) .
C13 H13 0.9500 .
C14 C15 1.362(8) .
C14 H14 0.9500 .
C15 H15 1.0000 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.527(8) .
C17 C20 1.538(8) .
C17 C19 1.542(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.465(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.431(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.416(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.486(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.367(9) .
C31 H31 0.9500 .
C32 C33 1.432(10) .
C32 H32 0.9500 .
C33 C34 1.381(8) .
C33 H33 0.9500 .
C34 C35 1.495(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C39 1.522(9) .
C36 C37 1.536(9) .
C36 C38 1.539(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.495(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.371(10) .
C42 Na3 2.667(7) 4_566
C42 H42 0.9500 .
C43 C44 1.421(9) .
C43 Na3 2.661(7) 4_566
C43 H43 0.9500 .
C44 C45 1.393(9) .
C44 Na3 2.792(7) 4_566
C44 H44 0.9500 .
C45 C46 1.509(8) .
C45 Na3 2.855(6) 4_566
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.515(8) .
C47 C50 1.535(9) .
C47 C49 1.539(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52A 1.371(16) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C57 C58 1.445(14) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.394(14) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.419(13) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
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_4
C30A O2 C27A C28A -26(3) . .
Na1 O2 C27A C28A 163.3(12) . .
O2 C27A C28A C29A -6(3) . .
C27A C28A C29A C30A 33(2) . .
C27A O2 C30A C29A 49(2) . .
Na1 O2 C30A C29A -137.5(13) . .
C28A C29A C30A O2 -49(2) . .
C30B O2 C27B C28B -36(3) . .
Na1 O2 C27B C28B -168.6(16) . .
O2 C27B C28B C29B 47(3) . .
C27B C28B C29B C30B -41(3) . .
C27B O2 C30B C29B 7(2) . .
Na1 O2 C30B C29B 143.3(15) . .
C28B C29B C30B O2 22(3) . .
C56A O3 C53A C54A -24(2) . .
Na4 O3 C53A C54A 172.7(13) . .
O3 C53A C54A C55A 41(2) . .
C53A C54A C55A C56A -42(2) . .
C53A O3 C56A C55A -6(2) . .
Na4 O3 C56A C55A 154.4(11) . .
C54A C55A C56A O3 30(2) . .
C56B O3 C53B C54B -20(3) . .
Na4 O3 C53B C54B 144.5(19) . .
O3 C53B C54B C55B 52(3) . .
C53B C54B C55B C56B -68(3) . .
C54B C55B C56B O3 61(2) . .
C53B O3 C56B C55B -37(3) . .
Na4 O3 C56B C55B 158(2) . .
C4 N1 C1 C2 -0.2(6) . .
Zn1 N1 C1 C2 -145.9(4) . .
Na2 N1 C1 C2 -68.4(4) 4_565 .
Na1 N1 C1 C2 69.7(4) . .
C4 N1 C1 Na1 -69.9(3) . .
Zn1 N1 C1 Na1 144.3(4) . .
Na2 N1 C1 Na1 -138.17(17) 4_565 .
C4 N1 C1 Na2 68.2(3) . 4_565
Zn1 N1 C1 Na2 -77.5(5) . 4_565
Na1 N1 C1 Na2 138.17(17) . 4_565
N1 C1 C2 C3 0.7(6) . .
Na1 C1 C2 C3 70.5(4) . .
Na2 C1 C2 C3 -66.1(4) 4_565 .
N1 C1 C2 Na1 -69.8(4) . .
Na2 C1 C2 Na1 -136.59(18) 4_565 .
N1 C1 C2 Na2 66.8(4) . 4_565
Na1 C1 C2 Na2 136.59(18) . 4_565
C1 C2 C3 C4 -0.9(6) . .
Na1 C2 C3 C4 68.3(4) . .
Na2 C2 C3 C4 -68.6(4) 4_565 .
C1 C2 C3 Na2 67.7(4) . 4_565
Na1 C2 C3 Na2 136.92(17) . 4_565
C1 C2 C3 Na1 -69.2(4) . .
Na2 C2 C3 Na1 -136.92(17) 4_565 .
C1 N1 C4 C3 -0.4(6) . .
Zn1 N1 C4 C3 155.2(4) . .
Na2 N1 C4 C3 70.2(4) 4_565 .
Na1 N1 C4 C3 -69.2(4) . .
C1 N1 C4 C5 179.5(5) . .
Zn1 N1 C4 C5 -24.9(5) . .
Na2 N1 C4 C5 -110.0(5) 4_565 .
Na1 N1 C4 C5 110.6(4) . .
C1 N1 C4 Na2 -70.6(4) . 4_565
Zn1 N1 C4 Na2 85.1(2) . 4_565
Na1 N1 C4 Na2 -139.37(16) . 4_565
C1 N1 C4 Na1 68.8(3) . .
Zn1 N1 C4 Na1 -135.6(2) . .
Na2 N1 C4 Na1 139.37(16) 4_565 .
C2 C3 C4 N1 0.8(6) . .
Na2 C3 C4 N1 -70.6(4) 4_565 .
Na1 C3 C4 N1 68.6(4) . .
C2 C3 C4 C5 -179.0(5) . .
Na2 C3 C4 C5 109.6(6) 4_565 .
Na1 C3 C4 C5 -111.2(6) . .
C2 C3 C4 Na2 71.4(4) . 4_565
Na1 C3 C4 Na2 139.18(19) . 4_565
C2 C3 C4 Na1 -67.8(4) . .
Na2 C3 C4 Na1 -139.18(19) 4_565 .
C6 N2 C5 C4 119.5(5) . .
Zn1 N2 C5 C4 -12.9(5) . .
Zn2 N2 C5 C4 -105.8(4) . .
N1 C4 C5 N2 26.3(7) . .
C3 C4 C5 N2 -153.9(5) . .
Na2 C4 C5 N2 -61.3(5) 4_565 .
Na1 C4 C5 N2 112.6(4) . .
C5 N2 C6 C9 -179.5(5) . .
Zn1 N2 C6 C9 -51.8(6) . .
Zn2 N2 C6 C9 48.8(6) . .
C5 N2 C6 C7 -61.1(7) . .
Zn1 N2 C6 C7 66.6(6) . .
Zn2 N2 C6 C7 167.2(4) . .
C5 N2 C6 C8 63.0(6) . .
Zn1 N2 C6 C8 -169.3(4) . .
Zn2 N2 C6 C8 -68.7(6) . .
C15 N3 C12 C13 -0.6(6) . .
Zn2 N3 C12 C13 -176.0(3) . .
Na2 N3 C12 C13 63.0(4) . .
C15 N3 C12 C16 179.8(5) . .
Zn2 N3 C12 C16 4.3(6) . .
Na2 N3 C12 C16 -116.7(5) . .
C15 N3 C12 Na2 -63.5(4) . .
Zn2 N3 C12 Na2 121.0(3) . .
C15 N3 C12 Na1 57.2(4) . .
Zn2 N3 C12 Na1 -118.2(2) . .
Na2 N3 C12 Na1 120.75(18) . .
N3 C12 C13 C14 0.8(6) . .
C16 C12 C13 C14 -179.6(5) . .
Na2 C12 C13 C14 69.4(4) . .
Na1 C12 C13 C14 -83.5(4) . .
N3 C12 C13 Na1 84.4(4) . .
C16 C12 C13 Na1 -96.0(5) . .
Na2 C12 C13 Na1 152.9(3) . .
N3 C12 C13 Na2 -68.6(4) . .
C16 C12 C13 Na2 111.0(5) . .
Na1 C12 C13 Na2 -152.9(3) . .
C12 C13 C14 C15 -0.7(6) . .
Na1 C13 C14 C15 -94.3(4) . .
Na2 C13 C14 C15 74.4(4) . .
C12 C13 C14 Na2 -75.2(4) . .
Na1 C13 C14 Na2 -168.8(2) . .
C12 C13 C14 Na1 93.6(4) . .
Na2 C13 C14 Na1 168.8(2) . .
C13 C14 C15 N3 0.4(6) . .
Na2 C14 C15 N3 72.3(4) . .
Na1 C14 C15 N3 -69.2(5) . .
C13 C14 C15 Na2 -71.9(4) . .
Na1 C14 C15 Na2 -141.6(2) . .
C12 N3 C15 C14 0.1(6) . .
Zn2 N3 C15 C14 173.4(4) . .
Na2 N3 C15 C14 -65.9(4) . .
C12 N3 C15 Na2 65.9(4) . .
Zn2 N3 C15 Na2 -120.8(5) . .
C17 N4 C16 C12 143.7(5) . .
Zn1 N4 C16 C12 -85.5(5) . .
Zn2 N4 C16 C12 9.1(5) . .
N3 C12 C16 N4 -9.4(7) . .
C13 C12 C16 N4 171.0(5) . .
Na2 C12 C16 N4 -102.2(5) . .
Na1 C12 C16 N4 103.7(4) . .
C16 N4 C17 C18 59.4(6) . .
Zn1 N4 C17 C18 -68.8(5) . .
Zn2 N4 C17 C18 -170.5(4) . .
C16 N4 C17 C20 -64.6(6) . .
Zn1 N4 C17 C20 167.2(4) . .
Zn2 N4 C17 C20 65.4(6) . .
C16 N4 C17 C19 177.5(5) . .
Zn1 N4 C17 C19 49.3(6) . .
Zn2 N4 C17 C19 -52.4(6) . .
C26 O1 C23 C24 -24.0(10) . .
Na1 O1 C23 C24 164.7(6) . .
O1 C23 C24 C25 16.2(11) . .
C23 C24 C25 C26 -3.0(12) . .
C23 O1 C26 C25 21.3(10) . .
Na1 O1 C26 C25 -166.8(5) . .
C24 C25 C26 O1 -11.3(11) . .
C34 N5 C31 C32 0.0(7) . .
Zn3 N5 C31 C32 -151.5(5) . .
Na3 N5 C31 C32 -80.1(5) . .
Na4 N5 C31 C32 71.2(5) . .
C34 N5 C31 Na3 80.1(4) . .
Zn3 N5 C31 Na3 -71.4(5) . .
Na4 N5 C31 Na3 151.2(2) . .
C34 N5 C31 Na4 -71.2(4) . .
Zn3 N5 C31 Na4 137.4(5) . .
Na3 N5 C31 Na4 -151.2(2) . .
N5 C31 C32 C33 -0.6(8) . .
Na3 C31 C32 C33 -75.0(5) . .
Na4 C31 C32 C33 69.9(5) . .
N5 C31 C32 Na4 -70.6(5) . .
Na3 C31 C32 Na4 -144.9(2) . .
N5 C31 C32 Na3 74.4(4) . .
Na4 C31 C32 Na3 144.9(2) . .
C31 C32 C33 C34 1.0(8) . .
Na4 C32 C33 C34 69.4(5) . .
Na3 C32 C33 C34 -61.8(5) . .
C31 C32 C33 Na4 -68.4(5) . .
Na3 C32 C33 Na4 -131.22(19) . .
C31 C32 C33 Na3 62.8(5) . .
Na4 C32 C33 Na3 131.22(19) . .
C31 N5 C34 C33 0.6(7) . .
Zn3 N5 C34 C33 160.4(4) . .
Na3 N5 C34 C33 71.3(5) . .
Na4 N5 C34 C33 -68.5(5) . .
C31 N5 C34 C35 179.2(5) . .
Zn3 N5 C34 C35 -21.1(6) . .
Na3 N5 C34 C35 -110.2(5) . .
Na4 N5 C34 C35 110.0(5) . .
C31 N5 C34 Na4 69.2(4) . .
Zn3 N5 C34 Na4 -131.1(3) . .
Na3 N5 C34 Na4 139.81(17) . .
C31 N5 C34 Na3 -70.6(4) . .
Zn3 N5 C34 Na3 89.1(3) . .
Na4 N5 C34 Na3 -139.81(17) . .
C32 C33 C34 N5 -1.0(7) . .
Na4 C33 C34 N5 67.3(4) . .
Na3 C33 C34 N5 -60.9(4) . .
C32 C33 C34 C35 -179.3(6) . .
Na4 C33 C34 C35 -110.9(6) . .
Na3 C33 C34 C35 120.8(7) . .
C32 C33 C34 Na4 -68.4(5) . .
Na3 C33 C34 Na4 -128.25(18) . .
C32 C33 C34 Na3 59.9(5) . .
Na4 C33 C34 Na3 128.25(18) . .
C36 N6 C35 C34 128.3(5) . .
Zn4 N6 C35 C34 -99.6(5) . .
Zn3 N6 C35 C34 -6.2(6) . .
N5 C34 C35 N6 18.9(8) . .
C33 C34 C35 N6 -162.9(6) . .
Na4 C34 C35 N6 104.2(5) . .
Na3 C34 C35 N6 -58.0(5) . .
C35 N6 C36 C39 -63.4(7) . .
Zn4 N6 C36 C39 168.3(4) . .
Zn3 N6 C36 C39 66.7(6) . .
C35 N6 C36 C37 178.6(5) . .
Zn4 N6 C36 C37 50.3(6) . .
Zn3 N6 C36 C37 -51.3(6) . .
C35 N6 C36 C38 60.0(7) . .
Zn4 N6 C36 C38 -68.2(6) . .
Zn3 N6 C36 C38 -169.8(5) . .
C45 N7 C42 C43 2.0(7) . .
Zn4 N7 C42 C43 -161.2(5) . .
Na3 N7 C42 C43 -69.7(5) 4_566 .
Na4 N7 C42 C43 65.2(5) . .
C45 N7 C42 Na3 71.6(4) . 4_566
Zn4 N7 C42 Na3 -91.6(6) . 4_566
Na4 N7 C42 Na3 134.8(2) . 4_566
C45 N7 C42 Na4 -63.2(4) . .
Zn4 N7 C42 Na4 133.6(6) . .
Na3 N7 C42 Na4 -134.8(2) 4_566 .
N7 C42 C43 C44 -1.5(7) . .
Na3 C42 C43 C44 -74.6(4) 4_566 .
Na4 C42 C43 C44 69.2(4) . .
N7 C42 C43 Na3 73.1(5) . 4_566
Na4 C42 C43 Na3 143.7(2) . 4_566
N7 C42 C43 Na4 -70.7(5) . .
Na3 C42 C43 Na4 -143.7(2) 4_566 .
C42 C43 C44 C45 0.5(7) . .
Na3 C43 C44 C45 -70.8(4) 4_566 .
Na4 C43 C44 C45 75.6(4) . .
C42 C43 C44 Na4 -75.2(5) . .
Na3 C43 C44 Na4 -146.4(2) 4_566 .
C42 C43 C44 Na3 71.2(5) . 4_566
Na4 C43 C44 Na3 146.4(3) . 4_566
C42 N7 C45 C44 -1.7(7) . .
Zn4 N7 C45 C44 166.9(4) . .
Na3 N7 C45 C44 64.5(4) 4_566 .
Na4 N7 C45 C44 -67.1(4) . .
C42 N7 C45 C46 177.3(6) . .
Zn4 N7 C45 C46 -14.1(7) . .
Na3 N7 C45 C46 -116.5(5) 4_566 .
Na4 N7 C45 C46 111.9(5) . .
C42 N7 C45 Na3 -66.2(4) . 4_566
Zn4 N7 C45 Na3 102.3(3) . 4_566
Na4 N7 C45 Na3 -131.64(18) . 4_566
C42 N7 C45 Na4 65.5(4) . .
Zn4 N7 C45 Na4 -126.0(3) . .
Na3 N7 C45 Na4 131.64(18) 4_566 .
C43 C44 C45 N7 0.7(7) . .
Na4 C44 C45 N7 74.5(4) . .
Na3 C44 C45 N7 -64.2(4) 4_566 .
C43 C44 C45 C46 -178.1(6) . .
Na4 C44 C45 C46 -104.3(6) . .
Na3 C44 C45 C46 117.0(6) 4_566 .
C43 C44 C45 Na3 64.9(4) . 4_566
Na4 C44 C45 Na3 138.7(2) . 4_566
C43 C44 C45 Na4 -73.8(4) . .
Na3 C44 C45 Na4 -138.7(2) 4_566 .
C47 N8 C46 C45 134.0(5) . .
Zn3 N8 C46 C45 -92.8(5) . .
Zn4 N8 C46 C45 1.1(6) . .
N7 C45 C46 N8 9.0(8) . .
C44 C45 C46 N8 -172.3(6) . .
Na3 C45 C46 N8 -78.5(6) 4_566 .
Na4 C45 C46 N8 103.6(5) . .
C46 N8 C47 C48 57.0(6) . .
Zn3 N8 C47 C48 -72.7(6) . .
Zn4 N8 C47 C48 -174.1(4) . .
C46 N8 C47 C50 175.5(5) . .
Zn3 N8 C47 C50 45.8(6) . .
Zn4 N8 C47 C50 -55.6(5) . .
C46 N8 C47 C49 -66.8(7) . .
Zn3 N8 C47 C49 163.5(5) . .
Zn4 N8 C47 C49 62.1(7) . .
C60 O4 C57 C58 -7.4(15) . .
Na4 O4 C57 C58 144.6(9) . .
O4 C57 C58 C59 10.2(18) . .
C57 C58 C59 C60 -8.8(19) . .
C58 C59 C60 O4 4.0(17) . .
C57 O4 C60 C59 2.3(15) . .
Na4 O4 C60 C59 -149.0(9) . .
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 0.000 0.003 -0.016 1800 307 ' '
