# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1972641'
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H114 Fe N4 Na4 Zn4'
_chemical_formula_weight         1324.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.3950(16)
_cell_length_b                   44.055(4)
_cell_length_c                   14.5103(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.575(5)
_cell_angle_gamma                90
_cell_volume                     17215(2)
_cell_formula_units_Z            10
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8670
_cell_measurement_theta_min      3.4380
_cell_measurement_theta_max      72.2700


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             7040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.11202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35626
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.728
_diffrn_reflns_theta_max         73.210
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             16676
_reflns_number_gt                12197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+254.3996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16676
_refine_ls_number_parameters     1080
_refine_ls_number_restraints     502
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1091
_refine_ls_wR_factor_ref         0.2567
_refine_ls_wR_factor_gt          0.2413
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.10055(4) 0.42794(3) 0.13965(7) 0.0494(3) Uani 1 1 d . . . . .
Zn2 Zn 1.08824(4) 0.36609(3) 0.49825(7) 0.0445(3) Uani 1 1 d . . . . .
Zn3 Zn 0.90078(4) 0.23728(3) 0.41925(9) 0.0583(3) Uani 1 1 d . . . . .
Zn4 Zn 1.08764(4) 0.17395(3) 0.44996(9) 0.0590(3) Uani 1 1 d . . . . .
Zn5 Zn 0.90990(11) 0.03195(7) 0.4315(3) 0.0890(10) Uani 0.5 1 d . U P . .
Zn6 Zn 1.09655(10) -0.03302(6) 0.4467(2) 0.0755(8) Uani 0.5 1 d . . P . .
Na1 Na 1.06718(13) 0.36945(10) 0.0164(2) 0.0661(10) Uani 1 1 d . . . . .
Na2 Na 1.09327(11) 0.40873(7) 0.3424(2) 0.0454(7) Uani 1 1 d . . . . .
Na3 Na 0.90213(12) 0.19544(9) 0.2578(3) 0.0643(10) Uani 1 1 d . . . . .
Na4 Na 1.04726(14) 0.23425(9) 0.5357(3) 0.0677(10) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 0.37720(4) 0.2500 0.0394(4) Uani 1 2 d S T P . .
Fe2 Fe 1.0000 0.22562(5) 0.2500 0.0525(5) Uani 1 2 d S T P . .
Na5 Na 0.9458(4) -0.0250(2) 0.4691(9) 0.106(4) Uani 0.5 1 d . . P A -1
Fe3 Fe 1.0042(4) 0.01644(10) 0.2704(4) 0.0393(18) Uani 0.25 1 d . . P A -1
N1 N 1.1287(3) 0.4087(2) 0.0357(5) 0.0641(19) Uani 1 1 d . U . . .
N2 N 1.1454(2) 0.39321(15) 0.4809(4) 0.0433(14) Uani 1 1 d . . . . .
N3 N 0.8467(3) 0.2088(2) 0.3594(6) 0.0647(19) Uani 1 1 d . U . . .
N4 N 1.1022(2) 0.19388(18) 0.5779(6) 0.061(2) Uani 1 1 d . . . . .
C1 C 1.1202(4) 0.4263(3) -0.0523(7) 0.082(3) Uani 1 1 d . U . . .
C2 C 1.1374(5) 0.4076(3) -0.1301(7) 0.098(3) Uani 1 1 d . U . . .
H2A H 1.1167 0.3891 -0.1424 0.117 Uiso 1 1 calc R U . . .
H2B H 1.1327 0.4197 -0.1886 0.117 Uiso 1 1 calc R U . . .
C3 C 1.1919(5) 0.3986(3) -0.1023(8) 0.101(3) Uani 1 1 d . U . . .
H3A H 1.2025 0.3867 -0.1532 0.121 Uiso 1 1 calc R U . . .
H3B H 1.2131 0.4169 -0.0903 0.121 Uiso 1 1 calc R U . . .
C4 C 1.1967(4) 0.3794(3) -0.0139(7) 0.086(3) Uani 1 1 d . U . . .
H4A H 1.2318 0.3733 0.0060 0.103 Uiso 1 1 calc R U . . .
H4B H 1.1767 0.3607 -0.0282 0.103 Uiso 1 1 calc R U . . .
C5 C 1.1795(3) 0.3963(3) 0.0671(7) 0.069(2) Uani 1 1 d . U . . .
C6 C 1.1430(4) 0.4585(3) -0.0468(8) 0.094(4) Uani 1 1 d . . . . .
H6A H 1.1339 0.4694 0.0064 0.141 Uiso 1 1 calc R U . . .
H6B H 1.1303 0.4695 -0.1049 0.141 Uiso 1 1 calc R U . . .
H6C H 1.1792 0.4569 -0.0383 0.141 Uiso 1 1 calc R U . . .
C7 C 1.0646(4) 0.4313(3) -0.0810(7) 0.089(4) Uani 1 1 d . . . . .
H7A H 1.0485 0.4121 -0.1027 0.134 Uiso 1 1 calc R U . . .
H7B H 1.0583 0.4463 -0.1316 0.134 Uiso 1 1 calc R U . . .
H7C H 1.0512 0.4387 -0.0270 0.134 Uiso 1 1 calc R U . . .
C8 C 1.2184(4) 0.4201(3) 0.1112(9) 0.090(4) Uani 1 1 d . . . . .
H8A H 1.2242 0.4345 0.0629 0.136 Uiso 1 1 calc R U . . .
H8B H 1.2496 0.4098 0.1374 0.136 Uiso 1 1 calc R U . . .
H8C H 1.2061 0.4310 0.1612 0.136 Uiso 1 1 calc R U . . .
C9 C 1.1770(3) 0.3732(2) 0.1450(6) 0.064(3) Uani 1 1 d . . . . .
H9A H 1.1655 0.3833 0.1973 0.096 Uiso 1 1 calc R U . . .
H9B H 1.2101 0.3646 0.1669 0.096 Uiso 1 1 calc R U . . .
H9C H 1.1538 0.3569 0.1206 0.096 Uiso 1 1 calc R U . . .
C10 C 1.0951(3) 0.4709(2) 0.1901(6) 0.056(2) Uani 1 1 d . . . . .
C11 C 1.0569(4) 0.4892(2) 0.1201(7) 0.069(3) Uani 1 1 d . . . . .
H11A H 1.0543 0.5098 0.1444 0.104 Uiso 1 1 calc R U . . .
H11B H 1.0244 0.4792 0.1121 0.104 Uiso 1 1 calc R U . . .
H11C H 1.0678 0.4903 0.0595 0.104 Uiso 1 1 calc R U . . .
C12 C 1.1439(4) 0.4884(2) 0.2112(8) 0.073(3) Uani 1 1 d . . . . .
H12A H 1.1572 0.4908 0.1534 0.110 Uiso 1 1 calc R U . . .
H12B H 1.1678 0.4773 0.2575 0.110 Uiso 1 1 calc R U . . .
H12C H 1.1380 0.5085 0.2362 0.110 Uiso 1 1 calc R U . . .
C13 C 1.0745(3) 0.4702(2) 0.2813(6) 0.058(2) Uani 1 1 d . . . . .
H13A H 1.0999 0.4624 0.3322 0.087 Uiso 1 1 calc R U . . .
H13B H 1.0452 0.4570 0.2734 0.087 Uiso 1 1 calc R U . . .
H13C H 1.0651 0.4908 0.2967 0.087 Uiso 1 1 calc R U . . .
C14 C 1.1890(3) 0.37574(19) 0.4641(5) 0.0464(18) Uani 1 1 d . . . . .
C15 C 1.2204(3) 0.3644(2) 0.5568(7) 0.066(3) Uani 1 1 d . . . . .
H15A H 1.2511 0.3548 0.5436 0.079 Uiso 1 1 calc R U . . .
H15B H 1.2015 0.3488 0.5845 0.079 Uiso 1 1 calc R U . . .
C16 C 1.2346(3) 0.3904(2) 0.6279(7) 0.063(2) Uani 1 1 d . . . . .
H16A H 1.2530 0.3821 0.6877 0.075 Uiso 1 1 calc R U . . .
H16B H 1.2564 0.4050 0.6033 0.075 Uiso 1 1 calc R U . . .
C17 C 1.1876(3) 0.4066(2) 0.6452(6) 0.054(2) Uani 1 1 d . . . . .
H17A H 1.1971 0.4242 0.6870 0.065 Uiso 1 1 calc R U . . .
H17B H 1.1680 0.3925 0.6771 0.065 Uiso 1 1 calc R U . . .
C18 C 1.1554(3) 0.41755(19) 0.5531(6) 0.0482(18) Uani 1 1 d . . . . .
C19 C 1.1691(3) 0.3484(2) 0.4042(7) 0.059(2) Uani 1 1 d . . . . .
H19A H 1.1503 0.3353 0.4396 0.088 Uiso 1 1 calc R U . . .
H19B H 1.1970 0.3369 0.3878 0.088 Uiso 1 1 calc R U . . .
H19C H 1.1474 0.3553 0.3468 0.088 Uiso 1 1 calc R U . . .
C20 C 1.2221(3) 0.3936(2) 0.4094(7) 0.062(2) Uani 1 1 d . . . . .
H20A H 1.2016 0.4029 0.3543 0.093 Uiso 1 1 calc R U . . .
H20B H 1.2462 0.3798 0.3891 0.093 Uiso 1 1 calc R U . . .
H20C H 1.2399 0.4094 0.4497 0.093 Uiso 1 1 calc R U . . .
C21 C 1.1057(3) 0.4286(2) 0.5750(7) 0.067(3) Uani 1 1 d . . . . .
H21A H 1.0861 0.4379 0.5189 0.100 Uiso 1 1 calc R U . . .
H21B H 1.1119 0.4436 0.6256 0.100 Uiso 1 1 calc R U . . .
H21C H 1.0875 0.4113 0.5946 0.100 Uiso 1 1 calc R U . . .
C22 C 1.1807(4) 0.4460(2) 0.5195(7) 0.068(3) Uani 1 1 d . . . . .
H22A H 1.2129 0.4402 0.5044 0.103 Uiso 1 1 calc R U . . .
H22B H 1.1857 0.4613 0.5694 0.103 Uiso 1 1 calc R U . . .
H22C H 1.1595 0.4544 0.4636 0.103 Uiso 1 1 calc R U . . .
C23 C 1.0782(4) 0.3362(2) 0.6007(6) 0.063(3) Uani 1 1 d . . . . .
C24 C 1.0832(4) 0.3031(2) 0.5654(8) 0.071(3) Uani 1 1 d . . . . .
H24A H 1.1172 0.2997 0.5554 0.107 Uiso 1 1 calc R U . . .
H24B H 1.0599 0.3000 0.5062 0.107 Uiso 1 1 calc R U . . .
H24C H 1.0756 0.2887 0.6123 0.107 Uiso 1 1 calc R U . . .
C25 C 1.0242(4) 0.3396(3) 0.6168(8) 0.080(3) Uani 1 1 d . . . . .
H25A H 1.0190 0.3262 0.6681 0.121 Uiso 1 1 calc R U . . .
H25B H 1.0011 0.3340 0.5594 0.121 Uiso 1 1 calc R U . . .
H25C H 1.0182 0.3607 0.6330 0.121 Uiso 1 1 calc R U . . .
C26 C 1.1122(5) 0.3393(3) 0.6956(8) 0.104(5) Uani 1 1 d . U . . .
H26A H 1.1008 0.3258 0.7408 0.156 Uiso 1 1 calc R U . . .
H26B H 1.1116 0.3604 0.7172 0.156 Uiso 1 1 calc R U . . .
H26C H 1.1462 0.3339 0.6897 0.156 Uiso 1 1 calc R U . . .
C27 C 1.0556(3) 0.36142(19) 0.1873(5) 0.0436(17) Uani 1 1 d . . . . .
H27 H 1.0833 0.3500 0.2179 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0074(3) 0.34881(19) 0.1431(5) 0.0429(17) Uani 1 1 d . . . . .
H28 H 0.9992 0.3278 0.1414 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9747(3) 0.37236(19) 0.1030(5) 0.0439(17) Uani 1 1 d . . . . .
C30 C 1.0040(3) 0.39965(19) 0.1261(5) 0.0422(17) Uani 1 1 d . . . . .
H30 H 0.9916 0.4194 0.1095 0.051 Uiso 1 1 calc R U . . .
C31 C 1.0537(3) 0.39406(19) 0.1766(5) 0.0446(18) Uani 1 1 d . . . . .
C32 C 0.8372(3) 0.1830(3) 0.4207(7) 0.067(2) Uani 1 1 d . U . . .
C33 C 0.8039(4) 0.1603(3) 0.3644(9) 0.103(3) Uani 1 1 d D U . . .
H33A H 0.7947 0.1441 0.4055 0.124 Uiso 1 1 calc R U . B 1
H33B H 0.8207 0.1508 0.3168 0.124 Uiso 1 1 calc R U . B 1
C34 C 0.7564(5) 0.1781(4) 0.3157(12) 0.098(4) Uani 0.67 1 d D U P C 1
H34A H 0.7317 0.1635 0.2824 0.118 Uiso 0.67 1 calc R U P C 1
H34B H 0.7412 0.1884 0.3641 0.118 Uiso 0.67 1 calc R U P C 1
C35 C 0.7691(4) 0.2020(3) 0.2447(10) 0.104(3) Uani 1 1 d D U . . .
H35A H 0.7859 0.1924 0.1974 0.124 Uiso 1 1 calc R U . C 1
H35B H 0.7387 0.2124 0.2122 0.124 Uiso 1 1 calc R U . C 1
C36 C 0.8031(3) 0.2239(3) 0.3047(8) 0.070(2) Uani 1 1 d . U . . .
C37 C 0.8866(4) 0.1721(2) 0.4700(8) 0.076(3) Uani 1 1 d . U . . .
H37A H 0.9061 0.1652 0.4238 0.114 Uiso 1 1 calc R U . . .
H37B H 0.8821 0.1552 0.5116 0.114 Uiso 1 1 calc R U . . .
H37C H 0.9041 0.1887 0.5071 0.114 Uiso 1 1 calc R U . . .
C38 C 0.8064(5) 0.1942(3) 0.4973(10) 0.103(4) Uani 1 1 d D U . . .
H38A H 0.7902 0.1777 0.5257 0.155 Uiso 1 1 calc R U . F .
H38B H 0.8223 0.2082 0.5463 0.155 Uiso 1 1 calc R U . . .
H38C H 0.8316 0.1857 0.4646 0.155 Uiso 1 1 calc R U . . .
C39 C 0.8220(3) 0.2481(2) 0.2437(7) 0.066(2) Uani 1 1 d . U . . .
H39A H 0.8409 0.2635 0.2840 0.099 Uiso 1 1 calc R U . . .
H39B H 0.7936 0.2577 0.2031 0.099 Uiso 1 1 calc R U . . .
H39C H 0.8434 0.2385 0.2050 0.099 Uiso 1 1 calc R U . . .
C40 C 0.7709(5) 0.2417(3) 0.3700(10) 0.112(4) Uani 1 1 d D U . . .
H40A H 0.7376 0.2494 0.3450 0.167 Uiso 1 1 calc R U . F .
H40B H 0.7884 0.2376 0.3181 0.167 Uiso 1 1 calc R U . . .
H40C H 0.7894 0.2569 0.4119 0.167 Uiso 1 1 calc R U . . .
C41 C 0.9051(4) 0.2685(2) 0.5239(8) 0.068(3) Uani 1 1 d . . . . .
C42 C 0.9564(4) 0.2659(3) 0.5858(8) 0.077(3) Uani 1 1 d . . . . .
H42A H 0.9816 0.2733 0.5513 0.116 Uiso 1 1 calc R U . . .
H42B H 0.9631 0.2446 0.6032 0.116 Uiso 1 1 calc R U . . .
H42C H 0.9574 0.2781 0.6425 0.116 Uiso 1 1 calc R U . . .
C43 C 0.8994(4) 0.3002(2) 0.4817(8) 0.075(3) Uani 1 1 d . . . . .
H43A H 0.9093 0.3153 0.5312 0.112 Uiso 1 1 calc R U . . .
H43B H 0.8647 0.3035 0.4521 0.112 Uiso 1 1 calc R U . . .
H43C H 0.9207 0.3022 0.4345 0.112 Uiso 1 1 calc R U . . .
C44 C 0.8665(5) 0.2649(3) 0.5891(9) 0.098(4) Uani 1 1 d . . . . .
H44A H 0.8706 0.2450 0.6196 0.147 Uiso 1 1 calc R U . . .
H44B H 0.8329 0.2666 0.5519 0.147 Uiso 1 1 calc R U . . .
H44C H 0.8716 0.2809 0.6369 0.147 Uiso 1 1 calc R U . . .
C45 C 1.0815(4) 0.1763(2) 0.6531(7) 0.065(3) Uani 1 1 d . . . . .
C46 C 1.1131(4) 0.1499(3) 0.6879(9) 0.095(4) Uani 1 1 d . . . . .
H46A H 1.1113 0.1348 0.6369 0.114 Uiso 1 1 calc R U . . .
H46B H 1.1000 0.1403 0.7400 0.114 Uiso 1 1 calc R U . . .
C47 C 1.1683(4) 0.1591(4) 0.7230(11) 0.110(5) Uani 1 1 d . . . . .
H47A H 1.1708 0.1736 0.7757 0.132 Uiso 1 1 calc R U . . .
H47B H 1.1884 0.1409 0.7450 0.132 Uiso 1 1 calc R U . . .
C48 C 1.1872(4) 0.1736(3) 0.6413(9) 0.085(4) Uani 1 1 d . . . . .
H48A H 1.1862 0.1585 0.5905 0.103 Uiso 1 1 calc R U . . .
H48B H 1.2222 0.1799 0.6621 0.103 Uiso 1 1 calc R U . . .
C49 C 1.1558(3) 0.2015(3) 0.6030(7) 0.067(3) Uani 1 1 d . . . . .
C50 C 1.0723(4) 0.1969(3) 0.7335(8) 0.089(4) Uani 1 1 d . . . . .
H50A H 1.1042 0.2031 0.7711 0.134 Uiso 1 1 calc R U . . .
H50B H 1.0530 0.1858 0.7732 0.134 Uiso 1 1 calc R U . . .
H50C H 1.0538 0.2149 0.7077 0.134 Uiso 1 1 calc R U . . .
C51 C 1.0302(4) 0.1650(3) 0.6053(8) 0.082(3) Uani 1 1 d . . . . .
H51A H 1.0090 0.1824 0.5830 0.123 Uiso 1 1 calc R U . . .
H51B H 1.0151 0.1533 0.6502 0.123 Uiso 1 1 calc R U . . .
H51C H 1.0337 0.1520 0.5520 0.123 Uiso 1 1 calc R U . . .
C52 C 1.1663(4) 0.2282(3) 0.6707(8) 0.085(4) Uani 1 1 d . . . . .
H52A H 1.1434 0.2449 0.6488 0.127 Uiso 1 1 calc R U . . .
H52B H 1.2006 0.2351 0.6736 0.127 Uiso 1 1 calc R U . . .
H52C H 1.1618 0.2218 0.7333 0.127 Uiso 1 1 calc R U . . .
C53 C 1.1730(4) 0.2113(3) 0.5135(8) 0.086(4) Uani 1 1 d . . . . .
H53A H 1.1698 0.1943 0.4695 0.129 Uiso 1 1 calc R U . . .
H53B H 1.2079 0.2177 0.5285 0.129 Uiso 1 1 calc R U . . .
H53C H 1.1526 0.2283 0.4850 0.129 Uiso 1 1 calc R U . . .
C54 C 1.0891(4) 0.1329(4) 0.3977(12) 0.055(4) Uani 0.673(11) 1 d D . P D 1
C55 C 1.1386(6) 0.1168(4) 0.4305(16) 0.103(7) Uani 0.673(11) 1 d D . P D 1
H55A H 1.1385 0.0973 0.3980 0.154 Uiso 0.673(11) 1 calc R U P D 1
H55B H 1.1434 0.1133 0.4983 0.154 Uiso 0.673(11) 1 calc R U P D 1
H55C H 1.1657 0.1295 0.4163 0.154 Uiso 0.673(11) 1 calc R U P D 1
C56 C 1.0476(6) 0.1120(4) 0.4181(14) 0.084(5) Uani 0.673(11) 1 d D . P D 1
H56A H 1.0484 0.0929 0.3841 0.126 Uiso 0.673(11) 1 calc R U P D 1
H56B H 1.0154 0.1219 0.3977 0.126 Uiso 0.673(11) 1 calc R U P D 1
H56C H 1.0524 0.1079 0.4855 0.126 Uiso 0.673(11) 1 calc R U P D 1
C57 C 1.0817(10) 0.1339(5) 0.2907(12) 0.119(8) Uani 0.673(11) 1 d D . P D 1
H57A H 1.1134 0.1386 0.2717 0.179 Uiso 0.673(11) 1 calc R U P D 1
H57B H 1.0573 0.1497 0.2669 0.179 Uiso 0.673(11) 1 calc R U P D 1
H57C H 1.0696 0.1142 0.2650 0.179 Uiso 0.673(11) 1 calc R U P D 1
C58 C 0.9671(3) 0.2309(2) 0.3708(6) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.9960(3) 0.2034(2) 0.3734(7) 0.056(2) Uani 1 1 d . . . . .
H59 H 0.9823 0.1838 0.3778 0.068 Uiso 1 1 calc R U . . .
C60 C 1.0474(3) 0.2085(2) 0.3687(6) 0.055(2) Uani 1 1 d . . . . .
C61 C 1.0506(3) 0.2410(2) 0.3599(6) 0.057(2) Uani 1 1 d . . . . .
H61 H 1.0797 0.2521 0.3547 0.069 Uiso 1 1 calc R U . . .
C62 C 1.0034(3) 0.2536(2) 0.3605(7) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.9964 0.2747 0.3547 0.073 Uiso 1 1 calc R U . . .
C63 C 1.0008(8) -0.0056(5) 0.378(2) 0.092(8) Uani 0.5 1 d . . P A -1
H63 H 0.9874 -0.0249 0.3887 0.110 Uiso 0.5 1 calc R U P A -1
C64 C 1.0520(7) -0.0007(4) 0.3619(19) 0.079(7) Uani 0.5 1 d . . P A -1
C65 C 1.0541(7) 0.0323(5) 0.3542(18) 0.083(7) Uani 0.5 1 d . . P A -1
H65 H 1.0829 0.0432 0.3457 0.099 Uiso 0.5 1 calc R U P A -1
C66 C 1.0088(9) 0.0458(5) 0.3610(19) 0.087(8) Uani 0.5 1 d . . P A -1
H66 H 1.0020 0.0669 0.3560 0.104 Uiso 0.5 1 calc R U P A -1
C67 C 0.9737(8) 0.0227(4) 0.377(2) 0.086(8) Uani 0.5 1 d . . P A -1
N5 N 0.8526(7) 0.0059(5) 0.3800(15) 0.088(3) Uani 0.5 1 d D U P A -1
C72 C 0.8111(8) 0.0220(5) 0.3263(16) 0.093(3) Uani 0.5 1 d D U P A -1
C76 C 0.8441(7) -0.0171(4) 0.4455(14) 0.090(3) Uani 0.5 1 d D U P A -1
C73 C 0.7751(10) 0.0306(6) 0.3936(18) 0.097(4) Uani 0.5 1 d D U P A -1
H73A H 0.7905 0.0471 0.4356 0.116 Uiso 0.5 1 calc R U P A -1
H73B H 0.7441 0.0388 0.3557 0.116 Uiso 0.5 1 calc R U P A -1
C75 C 0.8129(10) -0.0039(7) 0.5139(18) 0.093(4) Uani 0.5 1 d D U P A -1
H75A H 0.8294 0.0143 0.5460 0.112 Uiso 0.5 1 calc R U P A -1
H75B H 0.8083 -0.0191 0.5618 0.112 Uiso 0.5 1 calc R U P A -1
C77 C 0.8304(11) 0.0535(5) 0.299(2) 0.092(4) Uani 0.5 1 d D U P A -1
H77A H 0.8552 0.0613 0.3508 0.137 Uiso 0.5 1 calc R U P A -1
H77B H 0.8025 0.0677 0.2853 0.137 Uiso 0.5 1 calc R U P A -1
H77C H 0.8455 0.0512 0.2430 0.137 Uiso 0.5 1 calc R U P A -1
C79 C 0.8224(10) -0.0469(5) 0.4013(18) 0.094(4) Uani 0.5 1 d D U P A -1
H79A H 0.7916 -0.0427 0.3569 0.141 Uiso 0.5 1 calc R U P A -1
H79B H 0.8152 -0.0606 0.4506 0.141 Uiso 0.5 1 calc R U P A -1
H79C H 0.8464 -0.0566 0.3682 0.141 Uiso 0.5 1 calc R U P A -1
C78 C 0.7847(9) 0.0036(6) 0.2452(17) 0.096(4) Uani 0.5 1 d D U P A -1
H78A H 0.8088 -0.0040 0.2086 0.143 Uiso 0.5 1 calc R U P A -1
H78B H 0.7602 0.0164 0.2052 0.143 Uiso 0.5 1 calc R U P A -1
H78C H 0.7678 -0.0136 0.2687 0.143 Uiso 0.5 1 calc R U P A -1
C74 C 0.7620(9) 0.0049(6) 0.4527(18) 0.098(4) Uani 0.5 1 d D U P A -1
H74A H 0.7475 -0.0124 0.4132 0.118 Uiso 0.5 1 calc R U P A -1
H74B H 0.7381 0.0116 0.4923 0.118 Uiso 0.5 1 calc R U P A -1
C80 C 0.8942(8) -0.0273(6) 0.5014(18) 0.093(4) Uani 0.5 1 d D U P A -1
H80A H 0.9104 -0.0409 0.4628 0.140 Uiso 0.5 1 calc R U P A -1
H80B H 0.8890 -0.0381 0.5580 0.140 Uiso 0.5 1 calc R U P A -1
H80C H 0.9152 -0.0095 0.5192 0.140 Uiso 0.5 1 calc R U P A -1
Na6 Na 1.0968(3) -0.0118(2) 0.2317(8) 0.086(3) Uani 0.5 1 d . . P A -1
C68 C 1.1001(13) -0.0759(7) 0.392(3) 0.108(6) Uani 0.5 1 d . U P A -1
C70 C 1.1484(10) -0.0919(6) 0.436(2) 0.099(6) Uani 0.5 1 d . U P A -1
H70A H 1.1489 -0.0952 0.5029 0.149 Uiso 0.5 1 calc R U P A -1
H70B H 1.1768 -0.0793 0.4280 0.149 Uiso 0.5 1 calc R U P A -1
H70C H 1.1505 -0.1115 0.4050 0.149 Uiso 0.5 1 calc R U P A -1
C69 C 1.0603(11) -0.0952(6) 0.394(2) 0.110(7) Uani 0.5 1 d . U P A -1
H69A H 1.0695 -0.1160 0.3802 0.166 Uiso 0.5 1 calc R U P A -1
H69B H 1.0319 -0.0887 0.3465 0.166 Uiso 0.5 1 calc R U P A -1
H69C H 1.0512 -0.0945 0.4560 0.166 Uiso 0.5 1 calc R U P A -1
C71 C 1.1013(14) -0.0725(7) 0.280(2) 0.132(8) Uani 0.5 1 d . U P A -1
H71A H 1.0942 -0.0922 0.2491 0.198 Uiso 0.5 1 calc R U P A -1
H71B H 1.1343 -0.0655 0.2720 0.198 Uiso 0.5 1 calc R U P A -1
H71C H 1.0762 -0.0577 0.2520 0.198 Uiso 0.5 1 calc R U P A -1
C101 C 0.9289(11) 0.0959(5) 0.497(2) 0.107(7) Uani 0.5 1 d D U P A -2
H10A H 0.9347 0.1105 0.5492 0.160 Uiso 0.5 1 calc R U P A -2
H10B H 0.8985 0.1014 0.4538 0.160 Uiso 0.5 1 calc R U P A -2
H10C H 0.9571 0.0963 0.4644 0.160 Uiso 0.5 1 calc R U P A -2
C100 C 0.9234(9) 0.0641(5) 0.5361(18) 0.105(6) Uani 0.5 1 d D U P A -2
C102 C 0.9730(10) 0.0596(7) 0.603(2) 0.113(7) Uani 0.5 1 d D U P A -2
H10D H 0.9994 0.0566 0.5663 0.169 Uiso 0.5 1 calc R U P A -2
H10E H 0.9709 0.0417 0.6420 0.169 Uiso 0.5 1 calc R U P A -2
H10F H 0.9804 0.0775 0.6428 0.169 Uiso 0.5 1 calc R U P A -2
N100 N 1.1161(8) 0.0116(5) 0.0733(14) 0.101(5) Uani 0.5 1 d D U P E -2
C104 C 1.1672(8) 0.0023(5) 0.0886(17) 0.113(5) Uani 0.5 1 d D U P E -2
C106 C 1.1750(13) -0.0253(6) 0.154(2) 0.126(7) Uani 0.5 1 d D U P E -2
H10G H 1.1612 -0.0211 0.2102 0.188 Uiso 0.5 1 calc R U P E -2
H10H H 1.2106 -0.0295 0.1716 0.188 Uiso 0.5 1 calc R U P E -2
H10I H 1.1582 -0.0430 0.1213 0.188 Uiso 0.5 1 calc R U P E -2
C105 C 1.1796(15) -0.0151(8) 0.004(2) 0.127(8) Uani 0.5 1 d D U P E -2
H10J H 1.1516 -0.0282 -0.0219 0.191 Uiso 0.5 1 calc R U P E -2
H10K H 1.2092 -0.0276 0.0248 0.191 Uiso 0.5 1 calc R U P E -2
H10L H 1.1859 -0.0007 -0.0435 0.191 Uiso 0.5 1 calc R U P E -2
C109 C 1.1300(10) 0.0540(6) 0.189(3) 0.128(6) Uani 0.5 1 d D U P E -2
H10D1 H 1.1328 0.0699 0.1422 0.154 Uiso 0.5 1 calc R U P E -2
H10E1 H 1.1152 0.0633 0.2399 0.154 Uiso 0.5 1 calc R U P E -2
C108 C 1.1816(11) 0.0414(8) 0.230(2) 0.124(7) Uani 0.5 1 d D U P E -2
H10F1 H 1.1798 0.0256 0.2778 0.149 Uiso 0.5 1 calc R U P E -2
H10G1 H 1.2044 0.0578 0.2582 0.149 Uiso 0.5 1 calc R U P E -2
C110 C 1.0966(8) 0.0281(5) 0.1431(17) 0.112(5) Uani 0.5 1 d D U P E -2
C107 C 1.1977(13) 0.0280(7) 0.143(2) 0.130(7) Uani 0.5 1 d D U P E -2
H10H1 H 1.1990 0.0448 0.0979 0.156 Uiso 0.5 1 calc R U P E -2
H10I1 H 1.2322 0.0204 0.1618 0.156 Uiso 0.5 1 calc R U P E -2
C112 C 1.0844(13) 0.0078(7) 0.222(2) 0.116(7) Uani 0.5 1 d D U P E -2
H11D H 1.0725 -0.0120 0.1954 0.174 Uiso 0.5 1 calc R U P E -2
H11E H 1.0586 0.0174 0.2502 0.174 Uiso 0.5 1 calc R U P E -2
H11F H 1.1144 0.0048 0.2692 0.174 Uiso 0.5 1 calc R U P E -2
C111 C 1.0452(9) 0.0420(7) 0.111(2) 0.125(7) Uani 0.5 1 d D U P E -2
H11G H 1.0413 0.0481 0.0452 0.187 Uiso 0.5 1 calc R U P E -2
H11H H 1.0416 0.0599 0.1495 0.187 Uiso 0.5 1 calc R U P E -2
H11I H 1.0196 0.0271 0.1182 0.187 Uiso 0.5 1 calc R U P E -2
C103 C 0.8841(13) 0.0654(9) 0.599(3) 0.122(8) Uani 0.5 1 d D U P A -2
H10J1 H 0.8869 0.0847 0.6327 0.183 Uiso 0.5 1 calc R U P A -2
H10K1 H 0.8893 0.0485 0.6433 0.183 Uiso 0.5 1 calc R U P A -2
H10L1 H 0.8510 0.0638 0.5595 0.183 Uiso 0.5 1 calc R U P A -2
C34A C 0.7668(9) 0.2118(6) 0.426(2) 0.098(4) Uani 0.33 1 d D . P F -2
H34C H 0.7393 0.2156 0.4600 0.118 Uiso 0.33 1 calc R U P F -2
H34D H 0.7540 0.1966 0.3771 0.118 Uiso 0.33 1 calc R U P F -2
C54A C 1.1029(11) 0.1292(9) 0.392(2) 0.055(4) Uani 0.327(11) 1 d D . P D 2
C55A C 1.1045(14) 0.1062(8) 0.472(3) 0.103(7) Uani 0.327(11) 1 d D . P D 2
H55D H 1.1096 0.0858 0.4484 0.154 Uiso 0.327(11) 1 calc R U P D 2
H55E H 1.0730 0.1068 0.4947 0.154 Uiso 0.327(11) 1 calc R U P D 2
H55F H 1.1318 0.1113 0.5229 0.154 Uiso 0.327(11) 1 calc R U P D 2
C57A C 1.1424(16) 0.1319(9) 0.331(3) 0.119(8) Uani 0.327(11) 1 d D . P D 2
H57X H 1.1751 0.1347 0.3706 0.179 Uiso 0.327(11) 1 calc R U P D 2
H57Y H 1.1349 0.1495 0.2888 0.179 Uiso 0.327(11) 1 calc R U P D 2
H57Z H 1.1426 0.1134 0.2932 0.179 Uiso 0.327(11) 1 calc R U P D 2
C56A C 1.0544(12) 0.1220(9) 0.324(3) 0.084(5) Uani 0.327(11) 1 d D . P D 2
H56D H 1.0550 0.1315 0.2636 0.126 Uiso 0.327(11) 1 calc R U P D 2
H56E H 1.0262 0.1300 0.3500 0.126 Uiso 0.327(11) 1 calc R U P D 2
H56F H 1.0509 0.1000 0.3165 0.126 Uiso 0.327(11) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.003(8) . ?
Zn1 C10 2.043(10) . ?
Zn1 C31 2.101(8) . ?
Zn1 Na2 3.103(3) . ?
Zn1 Na1 3.174(4) . ?
Zn2 N2 2.022(6) . ?
Zn2 C23 2.042(9) . ?
Zn2 C29 2.068(8) 2_755 ?
Zn2 Na2 2.962(3) . ?
Zn3 N3 2.014(8) . ?
Zn3 C41 2.037(11) . ?
Zn3 C58 2.085(7) . ?
Zn3 Na3 2.987(4) . ?
Zn4 C54 1.964(16) . ?
Zn4 N4 2.026(8) . ?
Zn4 C60 2.107(9) . ?
Zn4 C54A 2.21(4) . ?
Zn4 Na4 3.215(4) . ?
Zn4 Na3 3.220(4) 2_755 ?
Zn5 Zn6 1.810(5) 5_756 ?
Zn5 N5 1.98(2) . ?
Zn5 C100 2.06(3) . ?
Zn5 C67 2.089(19) . ?
Zn5 Na5 2.712(11) . ?
Zn6 Zn5 1.810(5) 5_756 ?
Zn6 C68 2.06(3) . ?
Zn6 C64 2.12(2) . ?
Zn6 Na6 3.257(13) . ?
Na1 N1 2.397(9) . ?
Na1 C27 2.582(8) . ?
Na1 C31 2.651(8) . ?
Na1 C28 2.827(8) . ?
Na1 C30 2.883(8) . ?
Na1 C29 3.031(8) . ?
Na2 N2 2.344(7) . ?
Na2 C31 2.535(8) . ?
Na2 C29 2.683(8) 2_755 ?
Na2 C30 2.813(7) 2_755 ?
Na2 Fe1 3.000(3) . ?
Na2 C27 3.102(8) . ?
Na3 N3 2.378(9) . ?
Na3 C60 2.557(9) 2_755 ?
Na3 C58 2.688(10) . ?
Na3 C59 2.822(9) . ?
Na3 C57 2.85(2) 2_755 ?
Na3 Fe2 3.013(3) . ?
Na3 C61 3.073(10) 2_755 ?
Na3 Zn4 3.220(4) 2_755 ?
Na4 N4 2.338(8) . ?
Na4 C61 2.586(10) . ?
Na4 C60 2.677(10) . ?
Na4 C62 2.742(10) . ?
Na4 C59 2.855(10) . ?
Na4 C58 2.939(9) . ?
Na4 C45 3.116(12) . ?
Fe1 C28 2.032(8) 2_755 ?
Fe1 C28 2.032(8) . ?
Fe1 C27 2.033(7) 2_755 ?
Fe1 C27 2.033(7) . ?
Fe1 C30 2.072(7) 2_755 ?
Fe1 C30 2.072(7) . ?
Fe1 C31 2.103(7) . ?
Fe1 C31 2.103(7) 2_755 ?
Fe1 C29 2.129(8) . ?
Fe1 C29 2.129(8) 2_755 ?
Fe1 Na2 3.000(3) 2_755 ?
Fe2 C62 2.012(10) . ?
Fe2 C62 2.012(10) 2_755 ?
Fe2 C61 2.028(9) . ?
Fe2 C61 2.028(9) 2_755 ?
Fe2 C59 2.060(10) 2_755 ?
Fe2 C59 2.060(10) . ?
Fe2 C60 2.099(9) . ?
Fe2 C60 2.099(9) 2_755 ?
Fe2 C58 2.125(8) 2_755 ?
Fe2 C58 2.125(8) . ?
Fe2 Na3 3.013(3) 2_755 ?
Na5 C63 2.34(2) . ?
Na5 C67 2.68(2) . ?
Na5 C76 2.77(2) . ?
Na5 N5 2.97(2) . ?
Fe3 C65 1.80(2) . ?
Fe3 C66 1.83(2) . ?
Fe3 C64 1.85(3) . ?
Fe3 C63 1.86(3) . ?
Fe3 C67 1.91(3) . ?
Fe3 Na6 2.972(13) . ?
N1 C1 1.475(12) . ?
N1 C5 1.486(11) . ?
N2 C14 1.477(10) . ?
N2 C18 1.489(10) . ?
N3 C36 1.467(12) . ?
N3 C32 1.495(12) . ?
N4 C49 1.485(10) . ?
N4 C45 1.529(13) . ?
C1 C7 1.519(15) . ?
C1 C2 1.540(15) . ?
C1 C6 1.543(18) . ?
C2 C3 1.527(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.520(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.537(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.532(13) . ?
C5 C8 1.548(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 C12 1.526(13) . ?
C10 C13 1.531(11) . ?
C10 C11 1.547(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.527(12) . ?
C14 C20 1.529(12) . ?
C14 C15 1.541(11) . ?
C15 C16 1.542(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.532(12) . ?
C18 C22 1.553(12) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.519(13) . ?
C23 C25 1.547(14) . ?
C23 C24 1.562(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.446(11) . ?
C27 C28 1.466(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.424(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.450(11) . ?
C29 Zn2 2.068(8) 2_755 ?
C29 Na2 2.683(8) 2_755 ?
C30 C31 1.444(10) . ?
C30 Na2 2.813(7) 2_755 ?
C30 H30 0.9500 . ?
C32 C37 1.490(13) . ?
C32 C33 1.492(15) . ?
C32 C38 1.592(15) . ?
C33 C34 1.573(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.557(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.505(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.531(14) . ?
C36 C40 1.611(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C34A 1.562(10) . ?
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 C34A 1.563(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.521(14) . ?
C41 C42 1.527(15) . ?
C41 C44 1.550(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.481(15) . ?
C45 C51 1.532(13) . ?
C45 C50 1.535(15) . ?
C46 C47 1.559(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.519(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.544(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.524(15) . ?
C49 C52 1.525(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.527(9) . ?
C54 C57 1.529(10) . ?
C54 C56 1.533(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C62 1.439(12) . ?
C58 C59 1.441(12) . ?
C59 C60 1.440(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.444(13) . ?
C60 Na3 2.557(9) 2_755 ?
C61 C62 1.407(12) . ?
C61 Na3 3.073(10) 2_755 ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C67 1.45(3) . ?
C63 C64 1.48(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.46(3) . ?
C64 Na6 2.48(2) . ?
C65 C66 1.40(3) . ?
C65 Na6 3.01(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.45(3) . ?
C66 H66 0.9500 . ?
N5 C76 1.440(10) . ?
N5 C72 1.440(10) . ?
C72 C78 1.501(18) . ?
C72 C73 1.557(18) . ?
C72 C77 1.563(18) . ?
C76 C80 1.528(10) . ?
C76 C79 1.532(10) . ?
C76 C75 1.538(18) . ?
C73 C74 1.505(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 C74 1.559(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C68 C69 1.39(4) . ?
C68 C70 1.53(5) . ?
C68 C71 1.64(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C101 C100 1.527(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C100 C102 1.529(10) . ?
C100 C103 1.530(10) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
N100 C110 1.430(10) . ?
N100 C104 1.433(10) . ?
C104 C106 1.533(10) . ?
C104 C107 1.533(10) . ?
C104 C105 1.534(10) . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C109 C108 1.531(10) . ?
C109 C110 1.539(10) . ?
C109 H10D1 0.9900 . ?
C109 H10E1 0.9900 . ?
C108 C107 1.539(10) . ?
C108 H10F1 0.9900 . ?
C108 H10G1 0.9900 . ?
C110 C111 1.529(10) . ?
C110 C112 1.531(10) . ?
C107 H10H1 0.9900 . ?
C107 H10I1 0.9900 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C103 H10J1 0.9800 . ?
C103 H10K1 0.9800 . ?
C103 H10L1 0.9800 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C54A C57A 1.528(10) . ?
C54A C55A 1.532(10) . ?
C54A C56A 1.532(10) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 C10 136.4(3) . . ?
N1 Zn1 C31 103.3(3) . . ?
C10 Zn1 C31 118.5(3) . . ?
N1 Zn1 Na2 134.4(2) . . ?
C10 Zn1 Na2 83.7(2) . . ?
C31 Zn1 Na2 54.3(2) . . ?
N1 Zn1 Na1 49.0(2) . . ?
C10 Zn1 Na1 157.1(3) . . ?
C31 Zn1 Na1 56.0(2) . . ?
Na2 Zn1 Na1 104.53(9) . . ?
N2 Zn2 C23 133.0(3) . . ?
N2 Zn2 C29 113.3(3) . 2_755 ?
C23 Zn2 C29 113.4(3) . 2_755 ?
N2 Zn2 Na2 52.03(19) . . ?
C23 Zn2 Na2 174.9(3) . . ?
C29 Zn2 Na2 61.5(2) 2_755 . ?
N3 Zn3 C41 132.8(4) . . ?
N3 Zn3 C58 112.9(3) . . ?
C41 Zn3 C58 114.1(4) . . ?
N3 Zn3 Na3 52.5(2) . . ?
C41 Zn3 Na3 174.0(3) . . ?
C58 Zn3 Na3 61.0(3) . . ?
C54 Zn4 N4 137.6(5) . . ?
C54 Zn4 C60 119.6(5) . . ?
N4 Zn4 C60 101.2(3) . . ?
N4 Zn4 C54A 135.6(9) . . ?
C60 Zn4 C54A 123.1(9) . . ?
C54 Zn4 Na4 160.6(3) . . ?
N4 Zn4 Na4 46.5(2) . . ?
C60 Zn4 Na4 55.8(3) . . ?
C54A Zn4 Na4 170.3(8) . . ?
C54 Zn4 Na3 84.2(5) . 2_755 ?
N4 Zn4 Na3 133.9(2) . 2_755 ?
C60 Zn4 Na3 52.5(2) . 2_755 ?
C54A Zn4 Na3 81.5(9) . 2_755 ?
Na4 Zn4 Na3 102.39(11) . 2_755 ?
Zn6 Zn5 N5 99.9(6) 5_756 . ?
Zn6 Zn5 C100 45.5(6) 5_756 . ?
Zn6 Zn5 C67 127.9(9) 5_756 . ?
N5 Zn5 C67 113.9(10) . . ?
Zn6 Zn5 Na5 85.6(3) 5_756 . ?
N5 Zn5 Na5 76.8(6) . . ?
C67 Zn5 Na5 66.3(6) . . ?
Zn5 Zn6 C68 114.8(12) 5_756 . ?
Zn5 Zn6 C64 113.6(6) 5_756 . ?
C68 Zn6 C64 117.2(14) . . ?
Zn5 Zn6 Na6 161.1(2) 5_756 . ?
C68 Zn6 Na6 83.4(12) . . ?
C64 Zn6 Na6 49.7(6) . . ?
N1 Na1 C27 101.2(3) . . ?
N1 Na1 C31 79.1(3) . . ?
C27 Na1 C31 32.1(2) . . ?
N1 Na1 C28 129.5(3) . . ?
C27 Na1 C28 31.0(2) . . ?
C31 Na1 C28 51.0(2) . . ?
N1 Na1 C30 94.8(3) . . ?
C27 Na1 C30 48.7(2) . . ?
C31 Na1 C30 29.9(2) . . ?
C28 Na1 C30 46.5(2) . . ?
N1 Na1 C29 123.0(3) . . ?
C27 Na1 C29 49.3(2) . . ?
C31 Na1 C29 50.0(2) . . ?
C28 Na1 C29 27.9(2) . . ?
C30 Na1 C29 28.3(2) . . ?
N1 Na1 Zn1 39.11(19) . . ?
C27 Na1 Zn1 69.1(2) . . ?
C31 Na1 Zn1 41.08(17) . . ?
C28 Na1 Zn1 92.08(19) . . ?
C30 Na1 Zn1 56.93(17) . . ?
C29 Na1 Zn1 84.74(18) . . ?
N2 Na2 C31 145.8(3) . . ?
N2 Na2 C29 85.4(2) . 2_755 ?
C31 Na2 C29 85.9(2) . 2_755 ?
N2 Na2 C30 105.4(2) . 2_755 ?
C31 Na2 C30 82.2(2) . 2_755 ?
C29 Na2 C30 30.5(2) 2_755 2_755 ?
N2 Na2 Zn2 42.86(16) . . ?
C31 Na2 Zn2 119.4(2) . . ?
C29 Na2 Zn2 42.62(17) 2_755 . ?
C30 Na2 Zn2 66.91(17) 2_755 . ?
N2 Na2 Fe1 125.70(19) . . ?
C31 Na2 Fe1 43.68(16) . . ?
C29 Na2 Fe1 43.56(17) 2_755 . ?
C30 Na2 Fe1 41.61(16) 2_755 . ?
Zn2 Na2 Fe1 83.83(8) . . ?
N2 Na2 C27 119.7(2) . . ?
C31 Na2 C27 27.4(2) . . ?
C29 Na2 C27 69.9(2) 2_755 . ?
C30 Na2 C27 79.8(2) 2_755 . ?
Zn2 Na2 C27 94.11(17) . . ?
Fe1 Na2 C27 38.89(14) . . ?
N2 Na2 Zn1 139.23(19) . . ?
C31 Na2 Zn1 42.28(17) . . ?
C29 Na2 Zn1 127.7(2) 2_755 . ?
C30 Na2 Zn1 114.85(18) 2_755 . ?
Zn2 Na2 Zn1 156.47(12) . . ?
Fe1 Na2 Zn1 84.27(8) . . ?
C27 Na2 Zn1 64.29(16) . . ?
N3 Na3 C60 151.8(3) . 2_755 ?
N3 Na3 C58 84.6(3) . . ?
C60 Na3 C58 85.6(3) 2_755 . ?
N3 Na3 C59 102.5(3) . . ?
C60 Na3 C59 81.1(3) 2_755 . ?
C58 Na3 C59 30.2(3) . . ?
N3 Na3 C57 122.2(5) . 2_755 ?
C60 Na3 C57 84.7(5) 2_755 2_755 ?
C58 Na3 C57 125.9(6) . 2_755 ?
C59 Na3 C57 95.7(6) . 2_755 ?
N3 Na3 Zn3 42.2(2) . . ?
C60 Na3 Zn3 120.7(3) 2_755 . ?
C58 Na3 Zn3 42.71(18) . . ?
C59 Na3 Zn3 66.3(2) . . ?
C57 Na3 Zn3 143.5(4) 2_755 . ?
N3 Na3 Fe2 126.1(2) . . ?
C60 Na3 Fe2 43.3(2) 2_755 . ?
C58 Na3 Fe2 43.30(18) . . ?
C59 Na3 Fe2 41.2(2) . . ?
C57 Na3 Fe2 103.3(6) 2_755 . ?
Zn3 Na3 Fe2 84.05(10) . . ?
N3 Na3 C61 124.5(3) . 2_755 ?
C60 Na3 C61 27.9(3) 2_755 2_755 ?
C58 Na3 C61 70.1(3) . 2_755 ?
C59 Na3 C61 79.5(3) . 2_755 ?
C57 Na3 C61 112.5(5) 2_755 2_755 ?
Zn3 Na3 C61 95.7(2) . 2_755 ?
Fe2 Na3 C61 38.92(17) . 2_755 ?
N3 Na3 Zn4 146.0(2) . 2_755 ?
C60 Na3 Zn4 40.8(2) 2_755 2_755 ?
C58 Na3 Zn4 125.5(2) . 2_755 ?
C59 Na3 Zn4 111.5(2) . 2_755 ?
C57 Na3 Zn4 56.4(4) 2_755 2_755 ?
Zn3 Na3 Zn4 158.66(14) . 2_755 ?
Fe2 Na3 Zn4 82.18(9) . 2_755 ?
C61 Na3 Zn4 63.5(2) 2_755 2_755 ?
N4 Na4 C61 102.0(3) . . ?
N4 Na4 C60 78.8(3) . . ?
C61 Na4 C60 31.8(3) . . ?
N4 Na4 C62 129.1(3) . . ?
C61 Na4 C62 30.5(3) . . ?
C60 Na4 C62 50.7(3) . . ?
N4 Na4 C59 92.9(3) . . ?
C61 Na4 C59 48.9(3) . . ?
C60 Na4 C59 30.0(2) . . ?
C62 Na4 C59 47.0(3) . . ?
N4 Na4 C58 121.6(3) . . ?
C61 Na4 C58 50.1(2) . . ?
C60 Na4 C58 50.7(2) . . ?
C62 Na4 C58 29.1(2) . . ?
C59 Na4 C58 28.8(2) . . ?
N4 Na4 C45 28.2(3) . . ?
C61 Na4 C45 124.9(3) . . ?
C60 Na4 C45 95.6(3) . . ?
C62 Na4 C45 143.0(3) . . ?
C59 Na4 C45 96.6(3) . . ?
C58 Na4 C45 120.6(3) . . ?
N4 Na4 Zn4 38.9(2) . . ?
C61 Na4 Zn4 68.7(2) . . ?
C60 Na4 Zn4 40.6(2) . . ?
C62 Na4 Zn4 91.3(2) . . ?
C59 Na4 Zn4 55.95(19) . . ?
C58 Na4 Zn4 84.4(2) . . ?
C45 Na4 Zn4 56.2(2) . . ?
C28 Fe1 C28 104.0(5) 2_755 . ?
C28 Fe1 C27 42.3(3) 2_755 2_755 ?
C28 Fe1 C27 108.6(3) . 2_755 ?
C28 Fe1 C27 108.6(3) 2_755 . ?
C28 Fe1 C27 42.3(3) . . ?
C27 Fe1 C27 140.0(5) 2_755 . ?
C28 Fe1 C30 66.6(3) 2_755 2_755 ?
C28 Fe1 C30 170.0(3) . 2_755 ?
C27 Fe1 C30 67.2(3) 2_755 2_755 ?
C27 Fe1 C30 135.6(3) . 2_755 ?
C28 Fe1 C30 170.0(3) 2_755 . ?
C28 Fe1 C30 66.6(3) . . ?
C27 Fe1 C30 135.6(3) 2_755 . ?
C27 Fe1 C30 67.2(3) . . ?
C30 Fe1 C30 123.0(4) 2_755 . ?
C28 Fe1 C31 141.3(3) 2_755 . ?
C28 Fe1 C31 69.7(3) . . ?
C27 Fe1 C31 176.0(3) 2_755 . ?
C27 Fe1 C31 40.9(3) . . ?
C30 Fe1 C31 115.1(3) 2_755 . ?
C30 Fe1 C31 40.5(3) . . ?
C28 Fe1 C31 69.7(3) 2_755 2_755 ?
C28 Fe1 C31 141.3(3) . 2_755 ?
C27 Fe1 C31 40.9(3) 2_755 2_755 ?
C27 Fe1 C31 176.0(3) . 2_755 ?
C30 Fe1 C31 40.5(3) 2_755 2_755 ?
C30 Fe1 C31 115.1(3) . 2_755 ?
C31 Fe1 C31 138.7(5) . 2_755 ?
C28 Fe1 C29 130.0(3) 2_755 . ?
C28 Fe1 C29 39.9(3) . . ?
C27 Fe1 C29 106.3(3) 2_755 . ?
C27 Fe1 C29 69.5(3) . . ?
C30 Fe1 C29 149.1(3) 2_755 . ?
C30 Fe1 C29 40.4(3) . . ?
C31 Fe1 C29 70.0(3) . . ?
C31 Fe1 C29 114.4(3) 2_755 . ?
C28 Fe1 C29 39.9(3) 2_755 2_755 ?
C28 Fe1 C29 130.0(3) . 2_755 ?
C27 Fe1 C29 69.5(3) 2_755 2_755 ?
C27 Fe1 C29 106.3(3) . 2_755 ?
C30 Fe1 C29 40.4(3) 2_755 2_755 ?
C30 Fe1 C29 149.1(3) . 2_755 ?
C31 Fe1 C29 114.4(3) . 2_755 ?
C31 Fe1 C29 70.0(3) 2_755 2_755 ?
C29 Fe1 C29 168.5(5) . 2_755 ?
C28 Fe1 Na2 115.5(2) 2_755 2_755 ?
C28 Fe1 Na2 98.0(2) . 2_755 ?
C27 Fe1 Na2 73.3(2) 2_755 2_755 ?
C27 Fe1 Na2 127.2(2) . 2_755 ?
C30 Fe1 Na2 89.5(2) 2_755 2_755 ?
C30 Fe1 Na2 64.4(2) . 2_755 ?
C31 Fe1 Na2 103.2(2) . 2_755 ?
C31 Fe1 Na2 56.3(2) 2_755 2_755 ?
C29 Fe1 Na2 60.3(2) . 2_755 ?
C29 Fe1 Na2 126.0(2) 2_755 2_755 ?
C28 Fe1 Na2 98.0(2) 2_755 . ?
C28 Fe1 Na2 115.5(2) . . ?
C27 Fe1 Na2 127.2(2) 2_755 . ?
C27 Fe1 Na2 73.3(2) . . ?
C30 Fe1 Na2 64.4(2) 2_755 . ?
C30 Fe1 Na2 89.5(2) . . ?
C31 Fe1 Na2 56.3(2) . . ?
C31 Fe1 Na2 103.2(2) 2_755 . ?
C29 Fe1 Na2 126.0(2) . . ?
C29 Fe1 Na2 60.3(2) 2_755 . ?
Na2 Fe1 Na2 124.84(13) 2_755 . ?
C62 Fe2 C62 104.3(6) . 2_755 ?
C62 Fe2 C61 40.8(3) . . ?
C62 Fe2 C61 110.3(4) 2_755 . ?
C62 Fe2 C61 110.3(4) . 2_755 ?
C62 Fe2 C61 40.8(3) 2_755 2_755 ?
C61 Fe2 C61 140.9(6) . 2_755 ?
C62 Fe2 C59 168.9(4) . 2_755 ?
C62 Fe2 C59 66.5(4) 2_755 2_755 ?
C61 Fe2 C59 134.8(3) . 2_755 ?
C61 Fe2 C59 67.2(4) 2_755 2_755 ?
C62 Fe2 C59 66.5(4) . . ?
C62 Fe2 C59 168.9(4) 2_755 . ?
C61 Fe2 C59 67.2(4) . . ?
C61 Fe2 C59 134.8(3) 2_755 . ?
C59 Fe2 C59 123.4(5) 2_755 . ?
C62 Fe2 C60 68.6(4) . . ?
C62 Fe2 C60 143.8(4) 2_755 . ?
C61 Fe2 C60 40.9(4) . . ?
C61 Fe2 C60 175.3(4) 2_755 . ?
C59 Fe2 C60 114.8(4) 2_755 . ?
C59 Fe2 C60 40.5(3) . . ?
C62 Fe2 C60 143.8(4) . 2_755 ?
C62 Fe2 C60 68.6(4) 2_755 2_755 ?
C61 Fe2 C60 175.3(4) . 2_755 ?
C61 Fe2 C60 40.9(4) 2_755 2_755 ?
C59 Fe2 C60 40.5(3) 2_755 2_755 ?
C59 Fe2 C60 114.8(4) . 2_755 ?
C60 Fe2 C60 137.8(5) . 2_755 ?
C62 Fe2 C58 128.7(4) . 2_755 ?
C62 Fe2 C58 40.6(3) 2_755 2_755 ?
C61 Fe2 C58 106.3(3) . 2_755 ?
C61 Fe2 C58 69.3(3) 2_755 2_755 ?
C59 Fe2 C58 40.2(3) 2_755 2_755 ?
C59 Fe2 C58 150.1(4) . 2_755 ?
C60 Fe2 C58 115.1(3) . 2_755 ?
C60 Fe2 C58 69.8(3) 2_755 2_755 ?
C62 Fe2 C58 40.6(3) . . ?
C62 Fe2 C58 128.7(4) 2_755 . ?
C61 Fe2 C58 69.3(3) . . ?
C61 Fe2 C58 106.3(3) 2_755 . ?
C59 Fe2 C58 150.1(4) 2_755 . ?
C59 Fe2 C58 40.2(3) . . ?
C60 Fe2 C58 69.8(3) . . ?
C60 Fe2 C58 115.1(3) 2_755 . ?
C58 Fe2 C58 167.4(5) 2_755 . ?
C62 Fe2 Na3 98.8(2) . . ?
C62 Fe2 Na3 112.9(3) 2_755 . ?
C61 Fe2 Na3 127.0(3) . . ?
C61 Fe2 Na3 72.1(3) 2_755 . ?
C59 Fe2 Na3 90.8(2) 2_755 . ?
C59 Fe2 Na3 64.4(2) . . ?
C60 Fe2 Na3 103.4(3) . . ?
C60 Fe2 Na3 56.7(2) 2_755 . ?
C58 Fe2 Na3 126.4(2) 2_755 . ?
C58 Fe2 Na3 60.2(2) . . ?
C62 Fe2 Na3 112.9(3) . 2_755 ?
C62 Fe2 Na3 98.8(2) 2_755 2_755 ?
C61 Fe2 Na3 72.1(3) . 2_755 ?
C61 Fe2 Na3 127.0(3) 2_755 2_755 ?
C59 Fe2 Na3 64.4(2) 2_755 2_755 ?
C59 Fe2 Na3 90.8(2) . 2_755 ?
C60 Fe2 Na3 56.7(2) . 2_755 ?
C60 Fe2 Na3 103.4(3) 2_755 2_755 ?
C58 Fe2 Na3 60.2(2) 2_755 2_755 ?
C58 Fe2 Na3 126.4(2) . 2_755 ?
Na3 Fe2 Na3 127.64(17) . 2_755 ?
C63 Na5 C67 32.7(7) . . ?
C63 Na5 Zn5 78.2(6) . . ?
C67 Na5 Zn5 45.6(5) . . ?
C63 Na5 C76 128.6(9) . . ?
C67 Na5 C76 102.4(7) . . ?
Zn5 Na5 C76 62.6(4) . . ?
C63 Na5 N5 100.3(8) . . ?
C67 Na5 N5 74.0(7) . . ?
Zn5 Na5 N5 40.4(5) . . ?
C76 Na5 N5 28.8(3) . . ?
C65 Fe3 C66 45.3(9) . . ?
C65 Fe3 C64 47.2(10) . . ?
C66 Fe3 C64 80.0(11) . . ?
C65 Fe3 C63 77.3(11) . . ?
C66 Fe3 C63 76.7(11) . . ?
C64 Fe3 C63 47.0(8) . . ?
C65 Fe3 C67 77.7(10) . . ?
C66 Fe3 C67 45.5(9) . . ?
C64 Fe3 C67 80.4(11) . . ?
C63 Fe3 C67 45.2(9) . . ?
C65 Fe3 Na6 73.7(8) . . ?
C66 Fe3 Na6 118.9(9) . . ?
C64 Fe3 Na6 56.4(8) . . ?
C63 Fe3 Na6 96.7(7) . . ?
C67 Fe3 Na6 136.8(9) . . ?
C1 N1 C5 116.8(7) . . ?
C1 N1 Zn1 114.1(7) . . ?
C5 N1 Zn1 113.1(6) . . ?
C1 N1 Na1 106.4(7) . . ?
C5 N1 Na1 111.5(7) . . ?
Zn1 N1 Na1 91.9(3) . . ?
C14 N2 C18 116.3(6) . . ?
C14 N2 Zn2 112.4(5) . . ?
C18 N2 Zn2 112.6(5) . . ?
C14 N2 Na2 113.2(5) . . ?
C18 N2 Na2 113.4(5) . . ?
Zn2 N2 Na2 85.1(2) . . ?
C36 N3 C32 117.1(7) . . ?
C36 N3 Zn3 114.2(7) . . ?
C32 N3 Zn3 114.3(6) . . ?
C36 N3 Na3 109.0(6) . . ?
C32 N3 Na3 112.4(6) . . ?
Zn3 N3 Na3 85.3(3) . . ?
C49 N4 C45 114.8(8) . . ?
C49 N4 Zn4 110.1(6) . . ?
C45 N4 Zn4 113.4(6) . . ?
C49 N4 Na4 116.9(6) . . ?
C45 N4 Na4 105.4(5) . . ?
Zn4 N4 Na4 94.6(3) . . ?
N1 C1 C7 107.7(8) . . ?
N1 C1 C2 109.4(10) . . ?
C7 C1 C2 107.6(10) . . ?
N1 C1 C6 116.0(10) . . ?
C7 C1 C6 105.0(10) . . ?
C2 C1 C6 110.7(10) . . ?
C3 C2 C1 111.2(11) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 107.2(10) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
C3 C4 C5 112.8(10) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C9 107.8(7) . . ?
N1 C5 C4 110.2(8) . . ?
C9 C5 C4 107.8(9) . . ?
N1 C5 C8 114.3(9) . . ?
C9 C5 C8 105.4(8) . . ?
C4 C5 C8 111.0(9) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C13 106.6(8) . . ?
C12 C10 C11 109.2(8) . . ?
C13 C10 C11 105.3(8) . . ?
C12 C10 Zn1 115.0(7) . . ?
C13 C10 Zn1 110.8(6) . . ?
C11 C10 Zn1 109.5(7) . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C19 106.9(6) . . ?
N2 C14 C20 113.2(7) . . ?
C19 C14 C20 107.1(7) . . ?
N2 C14 C15 111.3(7) . . ?
C19 C14 C15 108.9(8) . . ?
C20 C14 C15 109.2(7) . . ?
C14 C15 C16 112.1(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 109.8(7) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 111.7(7) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C21 108.7(7) . . ?
N2 C18 C17 112.7(7) . . ?
C21 C18 C17 108.0(7) . . ?
N2 C18 C22 113.3(7) . . ?
C21 C18 C22 105.9(8) . . ?
C17 C18 C22 108.0(7) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 107.4(9) . . ?
C26 C23 C24 107.9(10) . . ?
C25 C23 C24 106.5(8) . . ?
C26 C23 Zn2 117.3(7) . . ?
C25 C23 Zn2 107.9(7) . . ?
C24 C23 Zn2 109.4(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 108.6(7) . . ?
C31 C27 Fe1 72.2(4) . . ?
C28 C27 Fe1 68.8(4) . . ?
C31 C27 Na1 76.6(4) . . ?
C28 C27 Na1 83.8(4) . . ?
Fe1 C27 Na1 128.1(4) . . ?
C31 C27 Na2 53.9(4) . . ?
C28 C27 Na2 136.5(5) . . ?
Fe1 C27 Na2 67.8(2) . . ?
Na1 C27 Na2 121.4(3) . . ?
C31 C27 H27 125.7 . . ?
C28 C27 H27 125.7 . . ?
Fe1 C27 H27 124.9 . . ?
Na1 C27 H27 106.9 . . ?
Na2 C27 H27 83.3 . . ?
C29 C28 C27 110.5(7) . . ?
C29 C28 Fe1 73.7(4) . . ?
C27 C28 Fe1 68.9(4) . . ?
C29 C28 Na1 84.0(5) . . ?
C27 C28 Na1 65.2(4) . . ?
Fe1 C28 Na1 116.7(4) . . ?
C29 C28 H28 124.7 . . ?
C27 C28 H28 124.7 . . ?
Fe1 C28 H28 124.2 . . ?
Na1 C28 H28 117.3 . . ?
C28 C29 C30 103.3(7) . . ?
C28 C29 Zn2 124.9(6) . 2_755 ?
C30 C29 Zn2 128.9(6) . 2_755 ?
C28 C29 Fe1 66.4(4) . . ?
C30 C29 Fe1 67.7(4) . . ?
Zn2 C29 Fe1 143.2(4) 2_755 . ?
C28 C29 Na2 137.2(5) . 2_755 ?
C30 C29 Na2 79.7(4) . 2_755 ?
Zn2 C29 Na2 75.9(2) 2_755 2_755 ?
Fe1 C29 Na2 76.2(2) . 2_755 ?
C28 C29 Na1 68.1(4) . . ?
C30 C29 Na1 70.2(4) . . ?
Zn2 C29 Na1 110.5(3) 2_755 . ?
Fe1 C29 Na1 106.0(3) . . ?
Na2 C29 Na1 145.7(3) 2_755 . ?
C31 C30 C29 114.0(7) . . ?
C31 C30 Fe1 70.9(4) . . ?
C29 C30 Fe1 71.9(4) . . ?
C31 C30 Na2 140.8(5) . 2_755 ?
C29 C30 Na2 69.8(4) . 2_755 ?
Fe1 C30 Na2 74.0(2) . 2_755 ?
C31 C30 Na1 66.1(4) . . ?
C29 C30 Na1 81.5(4) . . ?
Fe1 C30 Na1 113.0(3) . . ?
Na2 C30 Na1 146.9(3) 2_755 . ?
C31 C30 H30 123.0 . . ?
C29 C30 H30 123.0 . . ?
Fe1 C30 H30 125.8 . . ?
Na2 C30 H30 66.8 2_755 . ?
Na1 C30 H30 120.4 . . ?
C30 C31 C27 103.6(7) . . ?
C30 C31 Zn1 108.2(5) . . ?
C27 C31 Zn1 136.3(5) . . ?
C30 C31 Fe1 68.6(4) . . ?
C27 C31 Fe1 67.0(4) . . ?
Zn1 C31 Fe1 153.7(4) . . ?
C30 C31 Na2 129.6(5) . . ?
C27 C31 Na2 98.7(5) . . ?
Zn1 C31 Na2 83.5(3) . . ?
Fe1 C31 Na2 80.0(2) . . ?
C30 C31 Na1 84.0(4) . . ?
C27 C31 Na1 71.3(4) . . ?
Zn1 C31 Na1 82.9(2) . . ?
Fe1 C31 Na1 121.5(4) . . ?
Na2 C31 Na1 146.3(3) . . ?
C37 C32 C33 117.2(10) . . ?
C37 C32 N3 106.8(7) . . ?
C33 C32 N3 109.9(9) . . ?
C37 C32 C38 108.4(9) . . ?
C33 C32 C38 104.0(10) . . ?
N3 C32 C38 110.5(9) . . ?
C32 C33 C34 106.5(12) . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 111.6(11) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 104.0(11) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
N3 C36 C35 112.1(10) . . ?
N3 C36 C39 107.6(7) . . ?
C35 C36 C39 110.5(9) . . ?
N3 C36 C40 112.5(9) . . ?
C35 C36 C40 107.7(10) . . ?
C39 C36 C40 106.4(9) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34A C38 C32 94.8(18) . . ?
C34A C38 H38A 109.5 . . ?
C32 C38 H38A 113.7 . . ?
C34A C38 H38B 109.5 . . ?
C32 C38 H38B 118.8 . . ?
H38A C38 H38B 109.5 . . ?
C34A C38 H38C 109.5 . . ?
C32 C38 H38C 15.0 . . ?
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 . . ?
C34A C40 C36 89.7(19) . . ?
C34A C40 H40A 109.5 . . ?
C36 C40 H40A 121.6 . . ?
C34A C40 H40B 109.5 . . ?
C36 C40 H40B 20.1 . . ?
H40A C40 H40B 109.5 . . ?
C34A C40 H40C 109.5 . . ?
C36 C40 H40C 114.8 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 108.7(8) . . ?
C43 C41 C44 108.1(9) . . ?
C42 C41 C44 106.9(10) . . ?
C43 C41 Zn3 109.4(8) . . ?
C42 C41 Zn3 108.0(7) . . ?
C44 C41 Zn3 115.7(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 111.8(9) . . ?
C46 C45 C51 109.1(10) . . ?
N4 C45 C51 105.7(8) . . ?
C46 C45 C50 111.8(10) . . ?
N4 C45 C50 112.3(9) . . ?
C51 C45 C50 105.7(9) . . ?
C46 C45 Na4 158.1(8) . . ?
N4 C45 Na4 46.3(4) . . ?
C51 C45 Na4 82.0(6) . . ?
C50 C45 Na4 81.8(7) . . ?
C45 C46 C47 112.3(11) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 107.6(10) . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 C49 111.7(10) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
N4 C49 C53 107.6(8) . . ?
N4 C49 C52 113.3(8) . . ?
C53 C49 C52 106.2(10) . . ?
N4 C49 C48 111.5(9) . . ?
C53 C49 C48 107.1(9) . . ?
C52 C49 C48 110.8(9) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C57 105.9(15) . . ?
C55 C54 C56 108.0(15) . . ?
C57 C54 C56 104.4(16) . . ?
C55 C54 Zn4 112.8(12) . . ?
C57 C54 Zn4 110.9(11) . . ?
C56 C54 Zn4 114.2(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C58 C59 101.6(7) . . ?
C62 C58 Zn3 127.1(7) . . ?
C59 C58 Zn3 127.7(7) . . ?
C62 C58 Fe2 65.5(5) . . ?
C59 C58 Fe2 67.5(5) . . ?
Zn3 C58 Fe2 145.1(5) . . ?
C62 C58 Na3 137.3(7) . . ?
C59 C58 Na3 80.0(5) . . ?
Zn3 C58 Na3 76.3(3) . . ?
Fe2 C58 Na3 76.5(3) . . ?
C62 C58 Na4 67.8(5) . . ?
C59 C58 Na4 72.4(5) . . ?
Zn3 C58 Na4 106.6(3) . . ?
Fe2 C58 Na4 108.1(3) . . ?
Na3 C58 Na4 146.9(4) . . ?
C60 C59 C58 114.0(8) . . ?
C60 C59 Fe2 71.2(5) . . ?
C58 C59 Fe2 72.3(5) . . ?
C60 C59 Na3 141.6(7) . . ?
C58 C59 Na3 69.8(5) . . ?
Fe2 C59 Na3 74.4(3) . . ?
C60 C59 Na4 68.2(5) . . ?
C58 C59 Na4 78.9(5) . . ?
Fe2 C59 Na4 113.3(4) . . ?
Na3 C59 Na4 143.8(4) . . ?
C60 C59 H59 123.0 . . ?
C58 C59 H59 123.0 . . ?
Fe2 C59 H59 125.1 . . ?
Na3 C59 H59 66.3 . . ?
Na4 C59 H59 121.2 . . ?
C59 C60 C61 103.4(7) . . ?
C59 C60 Fe2 68.3(5) . . ?
C61 C60 Fe2 66.9(5) . . ?
C59 C60 Zn4 106.2(7) . . ?
C61 C60 Zn4 137.1(6) . . ?
Fe2 C60 Zn4 154.2(5) . . ?
C59 C60 Na3 131.4(6) . 2_755 ?
C61 C60 Na3 96.3(6) . 2_755 ?
Fe2 C60 Na3 80.0(3) . 2_755 ?
Zn4 C60 Na3 86.8(3) . 2_755 ?
C59 C60 Na4 81.9(5) . . ?
C61 C60 Na4 70.6(5) . . ?
Fe2 C60 Na4 119.1(4) . . ?
Zn4 C60 Na4 83.5(3) . . ?
Na3 C60 Na4 146.7(4) 2_755 . ?
C62 C61 C60 108.8(8) . . ?
C62 C61 Fe2 69.0(5) . . ?
C60 C61 Fe2 72.2(5) . . ?
C62 C61 Na4 80.9(6) . . ?
C60 C61 Na4 77.6(5) . . ?
Fe2 C61 Na4 126.5(4) . . ?
C62 C61 Na3 137.9(7) . 2_755 ?
C60 C61 Na3 55.8(5) . 2_755 ?
Fe2 C61 Na3 69.0(3) . 2_755 ?
Na4 C61 Na3 124.6(4) . 2_755 ?
C62 C61 H61 125.6 . . ?
C60 C61 H61 125.6 . . ?
Fe2 C61 H61 124.8 . . ?
Na4 C61 H61 108.7 . . ?
Na3 C61 H61 81.1 2_755 . ?
C61 C62 C58 112.2(9) . . ?
C61 C62 Fe2 70.2(6) . . ?
C58 C62 Fe2 73.9(6) . . ?
C61 C62 Na4 68.6(5) . . ?
C58 C62 Na4 83.1(6) . . ?
Fe2 C62 Na4 119.7(4) . . ?
C61 C62 H62 123.9 . . ?
C58 C62 H62 123.9 . . ?
Fe2 C62 H62 123.5 . . ?
Na4 C62 H62 115.7 . . ?
C67 C63 C64 111.9(17) . . ?
C67 C63 Fe3 69.1(15) . . ?
C64 C63 Fe3 66.1(14) . . ?
C67 C63 Na5 86.6(12) . . ?
C64 C63 Na5 151(2) . . ?
Fe3 C63 Na5 143.3(13) . . ?
C67 C63 H63 124.1 . . ?
C64 C63 H63 124.1 . . ?
Fe3 C63 H63 132.9 . . ?
Na5 C63 H63 43.5 . . ?
C65 C64 C63 102.0(16) . . ?
C65 C64 Fe3 64.6(14) . . ?
C63 C64 Fe3 66.9(14) . . ?
C65 C64 Zn6 133.4(18) . . ?
C63 C64 Zn6 105.8(16) . . ?
Fe3 C64 Zn6 161.9(12) . . ?
C65 C64 Na6 96.1(14) . . ?
C63 C64 Na6 135.2(19) . . ?
Fe3 C64 Na6 85.3(11) . . ?
Zn6 C64 Na6 89.8(7) . . ?
C66 C65 C64 111.7(16) . . ?
C66 C65 Fe3 68.6(15) . . ?
C64 C65 Fe3 68.2(13) . . ?
C66 C65 Na6 139.7(18) . . ?
C64 C65 Na6 55.1(12) . . ?
Fe3 C65 Na6 71.3(8) . . ?
C66 C65 H65 124.2 . . ?
C64 C65 H65 124.2 . . ?
Fe3 C65 H65 130.9 . . ?
Na6 C65 H65 80.2 . . ?
C65 C66 C67 109.7(18) . . ?
C65 C66 Fe3 66.1(13) . . ?
C67 C66 Fe3 70.0(15) . . ?
C65 C66 H66 125.2 . . ?
C67 C66 H66 125.2 . . ?
Fe3 C66 H66 130.5 . . ?
C66 C67 C63 104.7(16) . . ?
C66 C67 Fe3 64.6(13) . . ?
C63 C67 Fe3 65.7(14) . . ?
C66 C67 Zn5 123.3(15) . . ?
C63 C67 Zn5 128.7(14) . . ?
Fe3 C67 Zn5 149.0(17) . . ?
C66 C67 Na5 153(2) . . ?
C63 C67 Na5 60.7(11) . . ?
Fe3 C67 Na5 120.1(10) . . ?
Zn5 C67 Na5 68.1(6) . . ?
C76 N5 C72 119.6(18) . . ?
C76 N5 Zn5 112.0(14) . . ?
C72 N5 Zn5 114.4(15) . . ?
C76 N5 Na5 67.7(10) . . ?
C72 N5 Na5 172.0(15) . . ?
Zn5 N5 Na5 62.8(5) . . ?
N5 C72 C78 112(2) . . ?
N5 C72 C73 108.1(19) . . ?
C78 C72 C73 111(2) . . ?
N5 C72 C77 107.7(18) . . ?
C78 C72 C77 115(2) . . ?
C73 C72 C77 103.0(19) . . ?
N5 C76 C80 108.5(17) . . ?
N5 C76 C79 115(2) . . ?
C80 C76 C79 102.3(18) . . ?
N5 C76 C75 109.6(19) . . ?
C80 C76 C75 108.7(19) . . ?
C79 C76 C75 112(2) . . ?
N5 C76 Na5 83.5(11) . . ?
C80 C76 Na5 27.3(11) . . ?
C79 C76 Na5 104.4(14) . . ?
C75 C76 Na5 129.3(15) . . ?
C74 C73 C72 115(2) . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C76 C75 C74 106(2) . . ?
C76 C75 H75A 110.6 . . ?
C74 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C74 C75 103(2) . . ?
C73 C74 H74A 111.1 . . ?
C75 C74 H74A 111.1 . . ?
C73 C74 H74B 111.1 . . ?
C75 C74 H74B 111.1 . . ?
H74A C74 H74B 109.1 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C64 Na6 Fe3 38.3(6) . . ?
C64 Na6 C65 28.8(6) . . ?
Fe3 Na6 C65 35.0(4) . . ?
C64 Na6 Zn6 40.5(6) . . ?
Fe3 Na6 Zn6 77.7(3) . . ?
C65 Na6 Zn6 63.3(5) . . ?
C69 C68 C70 110(3) . . ?
C69 C68 C71 104(3) . . ?
C70 C68 C71 106(3) . . ?
C69 C68 Zn6 117(2) . . ?
C70 C68 Zn6 111(2) . . ?
C71 C68 Zn6 108(2) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C100 C102 103(2) . . ?
C101 C100 C103 108(2) . . ?
C102 C100 C103 106(3) . . ?
C101 C100 Zn5 112.1(18) . . ?
C102 C100 Zn5 113.2(18) . . ?
C103 C100 Zn5 114(2) . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C110 N100 C104 121.1(16) . . ?
N100 C104 C106 110(2) . . ?
N100 C104 C107 107(2) . . ?
C106 C104 C107 106(2) . . ?
N100 C104 C105 112(2) . . ?
C106 C104 C105 94(2) . . ?
C107 C104 C105 127(2) . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C108 C109 C110 109(2) . . ?
C108 C109 H10D1 109.8 . . ?
C110 C109 H10D1 109.8 . . ?
C108 C109 H10E1 109.8 . . ?
C110 C109 H10E1 109.8 . . ?
H10D1 C109 H10E1 108.2 . . ?
C109 C108 C107 102(3) . . ?
C109 C108 H10F1 111.4 . . ?
C107 C108 H10F1 111.4 . . ?
C109 C108 H10G1 111.4 . . ?
C107 C108 H10G1 111.4 . . ?
H10F1 C108 H10G1 109.3 . . ?
N100 C110 C111 116(2) . . ?
N100 C110 C112 113(2) . . ?
C111 C110 C112 98(2) . . ?
N100 C110 C109 115(2) . . ?
C111 C110 C109 106(2) . . ?
C112 C110 C109 108(2) . . ?
C104 C107 C108 120(3) . . ?
C104 C107 H10H1 107.4 . . ?
C108 C107 H10H1 107.4 . . ?
C104 C107 H10I1 107.4 . . ?
C108 C107 H10I1 107.4 . . ?
H10H1 C107 H10I1 107.0 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C110 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C100 C103 H10J1 109.5 . . ?
C100 C103 H10K1 109.5 . . ?
H10J1 C103 H10K1 109.5 . . ?
C100 C103 H10L1 109.5 . . ?
H10J1 C103 H10L1 109.5 . . ?
H10K1 C103 H10L1 109.5 . . ?
C38 C34A C40 130.9(17) . . ?
C38 C34A H34C 104.5 . . ?
C40 C34A H34C 104.5 . . ?
C38 C34A H34D 104.5 . . ?
C40 C34A H34D 104.5 . . ?
H34C C34A H34D 105.7 . . ?
C57A C54A C55A 125(3) . . ?
C57A C54A C56A 105(3) . . ?
C55A C54A C56A 104(3) . . ?
C57A C54A Zn4 111(3) . . ?
C55A C54A Zn4 107(2) . . ?
C56A C54A Zn4 103(2) . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C57A H57X 109.5 . . ?
C54A C57A H57Y 109.5 . . ?
H57X C57A H57Y 109.5 . . ?
C54A C57A H57Z 109.5 . . ?
H57X C57A H57Z 109.5 . . ?
H57Y C57A H57Z 109.5 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C7 168.8(10) . . . . ?
Zn1 N1 C1 C7 -56.2(12) . . . . ?
Na1 N1 C1 C7 43.6(10) . . . . ?
C5 N1 C1 C2 52.2(14) . . . . ?
Zn1 N1 C1 C2 -172.8(8) . . . . ?
Na1 N1 C1 C2 -73.1(10) . . . . ?
C5 N1 C1 C6 -74.0(12) . . . . ?
Zn1 N1 C1 C6 61.0(10) . . . . ?
Na1 N1 C1 C6 160.8(7) . . . . ?
N1 C1 C2 C3 -57.1(14) . . . . ?
C7 C1 C2 C3 -173.9(11) . . . . ?
C6 C1 C2 C3 72.0(13) . . . . ?
C1 C2 C3 C4 60.5(16) . . . . ?
C2 C3 C4 C5 -58.4(15) . . . . ?
C1 N1 C5 C9 -167.1(9) . . . . ?
Zn1 N1 C5 C9 57.5(10) . . . . ?
Na1 N1 C5 C9 -44.5(9) . . . . ?
C1 N1 C5 C4 -49.7(13) . . . . ?
Zn1 N1 C5 C4 174.9(7) . . . . ?
Na1 N1 C5 C4 72.9(9) . . . . ?
C1 N1 C5 C8 76.1(12) . . . . ?
Zn1 N1 C5 C8 -59.4(9) . . . . ?
Na1 N1 C5 C8 -161.3(7) . . . . ?
C3 C4 C5 N1 52.4(14) . . . . ?
C3 C4 C5 C9 169.8(10) . . . . ?
C3 C4 C5 C8 -75.2(13) . . . . ?
C18 N2 C14 C19 168.4(7) . . . . ?
Zn2 N2 C14 C19 36.7(7) . . . . ?
Na2 N2 C14 C19 -57.7(7) . . . . ?
C18 N2 C14 C20 -73.9(9) . . . . ?
Zn2 N2 C14 C20 154.3(6) . . . . ?
Na2 N2 C14 C20 60.0(8) . . . . ?
C18 N2 C14 C15 49.5(9) . . . . ?
Zn2 N2 C14 C15 -82.2(7) . . . . ?
Na2 N2 C14 C15 -176.6(6) . . . . ?
N2 C14 C15 C16 -52.8(10) . . . . ?
C19 C14 C15 C16 -170.5(7) . . . . ?
C20 C14 C15 C16 72.9(10) . . . . ?
C14 C15 C16 C17 56.0(10) . . . . ?
C15 C16 C17 C18 -54.6(10) . . . . ?
C14 N2 C18 C21 -168.6(7) . . . . ?
Zn2 N2 C18 C21 -37.0(8) . . . . ?
Na2 N2 C18 C21 57.5(8) . . . . ?
C14 N2 C18 C17 -48.9(9) . . . . ?
Zn2 N2 C18 C17 82.7(7) . . . . ?
Na2 N2 C18 C17 177.2(5) . . . . ?
C14 N2 C18 C22 74.0(9) . . . . ?
Zn2 N2 C18 C22 -154.4(6) . . . . ?
Na2 N2 C18 C22 -59.8(8) . . . . ?
C16 C17 C18 N2 50.7(10) . . . . ?
C16 C17 C18 C21 170.8(8) . . . . ?
C16 C17 C18 C22 -75.1(9) . . . . ?
C31 C27 C28 C29 0.8(8) . . . . ?
Fe1 C27 C28 C29 62.3(5) . . . . ?
Na1 C27 C28 C29 -72.8(6) . . . . ?
Na2 C27 C28 C29 57.4(9) . . . . ?
C31 C27 C28 Fe1 -61.5(5) . . . . ?
Na1 C27 C28 Fe1 -135.1(3) . . . . ?
Na2 C27 C28 Fe1 -4.8(6) . . . . ?
C31 C27 C28 Na1 73.6(5) . . . . ?
Fe1 C27 C28 Na1 135.1(3) . . . . ?
Na2 C27 C28 Na1 130.3(7) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
Fe1 C28 C29 C30 58.1(5) . . . . ?
Na1 C28 C29 C30 -62.0(5) . . . . ?
C27 C28 C29 Zn2 161.1(5) . . . 2_755 ?
Fe1 C28 C29 Zn2 -139.5(5) . . . 2_755 ?
Na1 C28 C29 Zn2 100.4(5) . . . 2_755 ?
C27 C28 C29 Fe1 -59.4(5) . . . . ?
Na1 C28 C29 Fe1 -120.1(3) . . . . ?
C27 C28 C29 Na2 -90.4(9) . . . 2_755 ?
Fe1 C28 C29 Na2 -31.0(7) . . . 2_755 ?
Na1 C28 C29 Na2 -151.1(7) . . . 2_755 ?
C27 C28 C29 Na1 60.7(5) . . . . ?
Fe1 C28 C29 Na1 120.1(3) . . . . ?
C28 C29 C30 C31 1.4(8) . . . . ?
Zn2 C29 C30 C31 -160.0(5) 2_755 . . . ?
Fe1 C29 C30 C31 58.6(5) . . . . ?
Na2 C29 C30 C31 137.7(6) 2_755 . . . ?
Na1 C29 C30 C31 -59.1(5) . . . . ?
C28 C29 C30 Fe1 -57.2(5) . . . . ?
Zn2 C29 C30 Fe1 141.4(6) 2_755 . . . ?
Na2 C29 C30 Fe1 79.14(18) 2_755 . . . ?
Na1 C29 C30 Fe1 -117.7(2) . . . . ?
C28 C29 C30 Na2 -136.3(5) . . . 2_755 ?
Zn2 C29 C30 Na2 62.3(5) 2_755 . . 2_755 ?
Fe1 C29 C30 Na2 -79.14(18) . . . 2_755 ?
Na1 C29 C30 Na2 163.2(2) . . . 2_755 ?
C28 C29 C30 Na1 60.5(5) . . . . ?
Zn2 C29 C30 Na1 -100.9(6) 2_755 . . . ?
Fe1 C29 C30 Na1 117.7(2) . . . . ?
Na2 C29 C30 Na1 -163.2(2) 2_755 . . . ?
C29 C30 C31 C27 -1.0(8) . . . . ?
Fe1 C30 C31 C27 58.2(5) . . . . ?
Na2 C30 C31 C27 86.0(10) 2_755 . . . ?
Na1 C30 C31 C27 -69.1(5) . . . . ?
C29 C30 C31 Zn1 148.6(5) . . . . ?
Fe1 C30 C31 Zn1 -152.2(4) . . . . ?
Na2 C30 C31 Zn1 -124.4(7) 2_755 . . . ?
Na1 C30 C31 Zn1 80.5(3) . . . . ?
C29 C30 C31 Fe1 -59.1(5) . . . . ?
Na2 C30 C31 Fe1 27.8(8) 2_755 . . . ?
Na1 C30 C31 Fe1 -127.3(3) . . . . ?
C29 C30 C31 Na2 -114.7(7) . . . . ?
Fe1 C30 C31 Na2 -55.5(6) . . . . ?
Na2 C30 C31 Na2 -27.7(13) 2_755 . . . ?
Na1 C30 C31 Na2 177.2(7) . . . . ?
C29 C30 C31 Na1 68.1(6) . . . . ?
Fe1 C30 C31 Na1 127.3(3) . . . . ?
Na2 C30 C31 Na1 155.1(8) 2_755 . . . ?
C28 C27 C31 C30 0.1(8) . . . . ?
Fe1 C27 C31 C30 -59.3(5) . . . . ?
Na1 C27 C31 C30 78.7(5) . . . . ?
Na2 C27 C31 C30 -134.4(6) . . . . ?
C28 C27 C31 Zn1 -135.8(7) . . . . ?
Fe1 C27 C31 Zn1 164.8(7) . . . . ?
Na1 C27 C31 Zn1 -57.2(7) . . . . ?
Na2 C27 C31 Zn1 89.6(7) . . . . ?
C28 C27 C31 Fe1 59.4(5) . . . . ?
Na1 C27 C31 Fe1 138.0(3) . . . . ?
Na2 C27 C31 Fe1 -75.2(3) . . . . ?
C28 C27 C31 Na2 134.6(5) . . . . ?
Fe1 C27 C31 Na2 75.2(3) . . . . ?
Na1 C27 C31 Na2 -146.8(3) . . . . ?
C28 C27 C31 Na1 -78.6(5) . . . . ?
Fe1 C27 C31 Na1 -138.0(3) . . . . ?
Na2 C27 C31 Na1 146.8(3) . . . . ?
C36 N3 C32 C37 -178.6(9) . . . . ?
Zn3 N3 C32 C37 -41.1(10) . . . . ?
Na3 N3 C32 C37 54.0(10) . . . . ?
C36 N3 C32 C33 53.3(13) . . . . ?
Zn3 N3 C32 C33 -169.2(8) . . . . ?
Na3 N3 C32 C33 -74.1(9) . . . . ?
C36 N3 C32 C38 -60.8(12) . . . . ?
Zn3 N3 C32 C38 76.7(9) . . . . ?
Na3 N3 C32 C38 171.8(7) . . . . ?
C37 C32 C33 C34 -176.6(10) . . . . ?
N3 C32 C33 C34 -54.5(13) . . . . ?
C38 C32 C33 C34 63.8(12) . . . . ?
C32 C33 C34 C35 64.4(17) . . . . ?
C33 C34 C35 C36 -63.4(16) . . . . ?
C32 N3 C36 C35 -55.0(13) . . . . ?
Zn3 N3 C36 C35 167.4(8) . . . . ?
Na3 N3 C36 C35 74.0(10) . . . . ?
C32 N3 C36 C39 -176.7(9) . . . . ?
Zn3 N3 C36 C39 45.8(10) . . . . ?
Na3 N3 C36 C39 -47.7(10) . . . . ?
C32 N3 C36 C40 66.5(13) . . . . ?
Zn3 N3 C36 C40 -71.0(10) . . . . ?
Na3 N3 C36 C40 -164.5(8) . . . . ?
C34 C35 C36 N3 56.2(13) . . . . ?
C34 C35 C36 C39 176.2(10) . . . . ?
C34 C35 C36 C40 -68.0(12) . . . . ?
C37 C32 C38 C34A 164.7(12) . . . . ?
C33 C32 C38 C34A -69.9(13) . . . . ?
N3 C32 C38 C34A 47.9(13) . . . . ?
N3 C36 C40 C34A -54.7(13) . . . . ?
C35 C36 C40 C34A 69.3(13) . . . . ?
C39 C36 C40 C34A -172.3(11) . . . . ?
C49 N4 C45 C46 -49.3(12) . . . . ?
Zn4 N4 C45 C46 78.4(9) . . . . ?
Na4 N4 C45 C46 -179.4(8) . . . . ?
C49 N4 C45 C51 -168.0(9) . . . . ?
Zn4 N4 C45 C51 -40.2(9) . . . . ?
Na4 N4 C45 C51 62.0(8) . . . . ?
C49 N4 C45 C50 77.2(10) . . . . ?
Zn4 N4 C45 C50 -155.0(6) . . . . ?
Na4 N4 C45 C50 -52.8(8) . . . . ?
C49 N4 C45 Na4 130.1(9) . . . . ?
Zn4 N4 C45 Na4 -102.2(5) . . . . ?
N4 C45 C46 C47 54.1(14) . . . . ?
C51 C45 C46 C47 170.7(11) . . . . ?
C50 C45 C46 C47 -72.7(14) . . . . ?
Na4 C45 C46 C47 53(3) . . . . ?
C45 C46 C47 C48 -59.2(15) . . . . ?
C46 C47 C48 C49 58.1(15) . . . . ?
C45 N4 C49 C53 165.7(9) . . . . ?
Zn4 N4 C49 C53 36.2(10) . . . . ?
Na4 N4 C49 C53 -70.1(10) . . . . ?
C45 N4 C49 C52 -77.3(11) . . . . ?
Zn4 N4 C49 C52 153.3(8) . . . . ?
Na4 N4 C49 C52 46.9(11) . . . . ?
C45 N4 C49 C48 48.6(11) . . . . ?
Zn4 N4 C49 C48 -80.9(9) . . . . ?
Na4 N4 C49 C48 172.8(7) . . . . ?
C47 C48 C49 N4 -54.4(13) . . . . ?
C47 C48 C49 C53 -171.9(10) . . . . ?
C47 C48 C49 C52 72.8(13) . . . . ?
C62 C58 C59 C60 2.1(11) . . . . ?
Zn3 C58 C59 C60 -157.5(7) . . . . ?
Fe2 C58 C59 C60 59.2(7) . . . . ?
Na3 C58 C59 C60 138.6(8) . . . . ?
Na4 C58 C59 C60 -59.9(7) . . . . ?
C62 C58 C59 Fe2 -57.0(6) . . . . ?
Zn3 C58 C59 Fe2 143.3(7) . . . . ?
Na3 C58 C59 Fe2 79.4(2) . . . . ?
Na4 C58 C59 Fe2 -119.0(3) . . . . ?
C62 C58 C59 Na3 -136.5(7) . . . . ?
Zn3 C58 C59 Na3 63.9(6) . . . . ?
Fe2 C58 C59 Na3 -79.4(2) . . . . ?
Na4 C58 C59 Na3 161.5(3) . . . . ?
C62 C58 C59 Na4 62.0(6) . . . . ?
Zn3 C58 C59 Na4 -97.6(7) . . . . ?
Fe2 C58 C59 Na4 119.0(3) . . . . ?
Na3 C58 C59 Na4 -161.5(3) . . . . ?
C58 C59 C60 C61 -1.7(11) . . . . ?
Fe2 C59 C60 C61 58.1(6) . . . . ?
Na3 C59 C60 C61 85.6(11) . . . . ?
Na4 C59 C60 C61 -67.8(6) . . . . ?
C58 C59 C60 Fe2 -59.8(7) . . . . ?
Na3 C59 C60 Fe2 27.5(9) . . . . ?
Na4 C59 C60 Fe2 -125.9(3) . . . . ?
C58 C59 C60 Zn4 146.9(7) . . . . ?
Fe2 C59 C60 Zn4 -153.3(5) . . . . ?
Na3 C59 C60 Zn4 -125.9(8) . . . . ?
Na4 C59 C60 Zn4 80.8(4) . . . . ?
C58 C59 C60 Na3 -112.9(9) . . . 2_755 ?
Fe2 C59 C60 Na3 -53.1(7) . . . 2_755 ?
Na3 C59 C60 Na3 -25.6(16) . . . 2_755 ?
Na4 C59 C60 Na3 -178.9(8) . . . 2_755 ?
C58 C59 C60 Na4 66.1(7) . . . . ?
Fe2 C59 C60 Na4 125.9(3) . . . . ?
Na3 C59 C60 Na4 153.3(9) . . . . ?
C59 C60 C61 C62 0.5(10) . . . . ?
Fe2 C60 C61 C62 59.5(7) . . . . ?
Zn4 C60 C61 C62 -132.1(9) . . . . ?
Na3 C60 C61 C62 135.8(7) 2_755 . . . ?
Na4 C60 C61 C62 -75.8(7) . . . . ?
C59 C60 C61 Fe2 -59.0(6) . . . . ?
Zn4 C60 C61 Fe2 168.3(9) . . . . ?
Na3 C60 C61 Fe2 76.3(3) 2_755 . . . ?
Na4 C60 C61 Fe2 -135.3(3) . . . . ?
C59 C60 C61 Na4 76.2(6) . . . . ?
Fe2 C60 C61 Na4 135.3(3) . . . . ?
Zn4 C60 C61 Na4 -56.4(8) . . . . ?
Na3 C60 C61 Na4 -148.4(3) 2_755 . . . ?
C59 C60 C61 Na3 -135.3(8) . . . 2_755 ?
Fe2 C60 C61 Na3 -76.3(3) . . . 2_755 ?
Zn4 C60 C61 Na3 92.1(9) . . . 2_755 ?
Na4 C60 C61 Na3 148.4(3) . . . 2_755 ?
C60 C61 C62 C58 0.8(12) . . . . ?
Fe2 C61 C62 C58 62.3(7) . . . . ?
Na4 C61 C62 C58 -72.6(7) . . . . ?
Na3 C61 C62 C58 60.2(13) 2_755 . . . ?
C60 C61 C62 Fe2 -61.5(7) . . . . ?
Na4 C61 C62 Fe2 -135.0(3) . . . . ?
Na3 C61 C62 Fe2 -2.1(8) 2_755 . . . ?
C60 C61 C62 Na4 73.5(7) . . . . ?
Fe2 C61 C62 Na4 135.0(3) . . . . ?
Na3 C61 C62 Na4 132.9(9) 2_755 . . . ?
C59 C58 C62 C61 -1.7(11) . . . . ?
Zn3 C58 C62 C61 158.0(7) . . . . ?
Fe2 C58 C62 C61 -60.1(7) . . . . ?
Na3 C58 C62 C61 -89.6(11) . . . . ?
Na4 C58 C62 C61 63.6(7) . . . . ?
C59 C58 C62 Fe2 58.4(6) . . . . ?
Zn3 C58 C62 Fe2 -141.8(7) . . . . ?
Na3 C58 C62 Fe2 -29.4(8) . . . . ?
Na4 C58 C62 Fe2 123.7(3) . . . . ?
C59 C58 C62 Na4 -65.3(6) . . . . ?
Zn3 C58 C62 Na4 94.5(7) . . . . ?
Fe2 C58 C62 Na4 -123.7(3) . . . . ?
Na3 C58 C62 Na4 -153.1(7) . . . . ?
C65 Fe3 C63 C67 85.2(15) . . . . ?
C66 Fe3 C63 C67 38.7(15) . . . . ?
C64 Fe3 C63 C67 127(2) . . . . ?
Na6 Fe3 C63 C67 156.8(13) . . . . ?
C65 Fe3 C63 C64 -42.1(13) . . . . ?
C66 Fe3 C63 C64 -88.6(14) . . . . ?
C67 Fe3 C63 C64 -127(2) . . . . ?
Na6 Fe3 C63 C64 29.5(12) . . . . ?
C65 Fe3 C63 Na5 137(2) . . . . ?
C66 Fe3 C63 Na5 91(2) . . . . ?
C64 Fe3 C63 Na5 179(100) . . . . ?
C67 Fe3 C63 Na5 52(2) . . . . ?
Na6 Fe3 C63 Na5 -151(2) . . . . ?
C67 C63 C64 C65 2(3) . . . . ?
Fe3 C63 C64 C65 55.4(17) . . . . ?
Na5 C63 C64 C65 -124(3) . . . . ?
C67 C63 C64 Fe3 -53(2) . . . . ?
Na5 C63 C64 Fe3 -179(100) . . . . ?
C67 C63 C64 Zn6 144(2) . . . . ?
Fe3 C63 C64 Zn6 -162.4(13) . . . . ?
Na5 C63 C64 Zn6 19(4) . . . . ?
C67 C63 C64 Na6 -109(3) . . . . ?
Fe3 C63 C64 Na6 -56.2(19) . . . . ?
Na5 C63 C64 Na6 125(3) . . . . ?
C66 Fe3 C64 C65 -35.9(12) . . . . ?
C63 Fe3 C64 C65 -117.0(18) . . . . ?
C67 Fe3 C64 C65 -82.1(13) . . . . ?
Na6 Fe3 C64 C65 99.0(12) . . . . ?
C65 Fe3 C64 C63 117.0(18) . . . . ?
C66 Fe3 C64 C63 81.1(14) . . . . ?
C67 Fe3 C64 C63 34.9(13) . . . . ?
Na6 Fe3 C64 C63 -144.0(15) . . . . ?
C65 Fe3 C64 Zn6 -174(5) . . . . ?
C66 Fe3 C64 Zn6 150(4) . . . . ?
C63 Fe3 C64 Zn6 69(4) . . . . ?
C67 Fe3 C64 Zn6 104(4) . . . . ?
Na6 Fe3 C64 Zn6 -75(4) . . . . ?
C65 Fe3 C64 Na6 -99.0(12) . . . . ?
C66 Fe3 C64 Na6 -134.9(9) . . . . ?
C63 Fe3 C64 Na6 144.0(15) . . . . ?
C67 Fe3 C64 Na6 178.9(9) . . . . ?
C63 C64 C65 C66 -2(3) . . . . ?
Fe3 C64 C65 C66 55(2) . . . . ?
Zn6 C64 C65 C66 -128(2) . . . . ?
Na6 C64 C65 C66 136(2) . . . . ?
C63 C64 C65 Fe3 -56.9(18) . . . . ?
Zn6 C64 C65 Fe3 177(2) . . . . ?
Na6 C64 C65 Fe3 81.9(10) . . . . ?
C63 C64 C65 Na6 -139(2) . . . . ?
Fe3 C64 C65 Na6 -81.9(10) . . . . ?
Zn6 C64 C65 Na6 95.5(18) . . . . ?
C64 Fe3 C65 C66 -125.7(19) . . . . ?
C63 Fe3 C65 C66 -83.7(15) . . . . ?
C67 Fe3 C65 C66 -37.4(14) . . . . ?
Na6 Fe3 C65 C66 175.3(14) . . . . ?
C66 Fe3 C65 C64 125.7(19) . . . . ?
C63 Fe3 C65 C64 42.0(12) . . . . ?
C67 Fe3 C65 C64 88.3(13) . . . . ?
Na6 Fe3 C65 C64 -59.0(11) . . . . ?
C66 Fe3 C65 Na6 -175.3(14) . . . . ?
C64 Fe3 C65 Na6 59.0(11) . . . . ?
C63 Fe3 C65 Na6 101.0(8) . . . . ?
C67 Fe3 C65 Na6 147.3(8) . . . . ?
C64 C65 C66 C67 2(3) . . . . ?
Fe3 C65 C66 C67 56(2) . . . . ?
Na6 C65 C66 C67 63(4) . . . . ?
C64 C65 C66 Fe3 -54.3(19) . . . . ?
Na6 C65 C66 Fe3 7(2) . . . . ?
C64 Fe3 C66 C65 37.3(14) . . . . ?
C63 Fe3 C66 C65 85.2(15) . . . . ?
C67 Fe3 C66 C65 124(2) . . . . ?
Na6 Fe3 C66 C65 -5.1(16) . . . . ?
C65 Fe3 C66 C67 -124(2) . . . . ?
C64 Fe3 C66 C67 -86.4(16) . . . . ?
C63 Fe3 C66 C67 -38.4(15) . . . . ?
Na6 Fe3 C66 C67 -128.8(13) . . . . ?
C65 C66 C67 C63 0(3) . . . . ?
Fe3 C66 C67 C63 53(2) . . . . ?
C65 C66 C67 Fe3 -54(2) . . . . ?
C65 C66 C67 Zn5 161(2) . . . . ?
Fe3 C66 C67 Zn5 -145(2) . . . . ?
C65 C66 C67 Na5 53(5) . . . . ?
Fe3 C66 C67 Na5 107(4) . . . . ?
C64 C63 C67 C66 -1(4) . . . . ?
Fe3 C63 C67 C66 -53(2) . . . . ?
Na5 C63 C67 C66 155(2) . . . . ?
C64 C63 C67 Fe3 52(2) . . . . ?
Na5 C63 C67 Fe3 -151.9(12) . . . . ?
C64 C63 C67 Zn5 -161(2) . . . . ?
Fe3 C63 C67 Zn5 148(3) . . . . ?
Na5 C63 C67 Zn5 -4(3) . . . . ?
C64 C63 C67 Na5 -156(3) . . . . ?
Fe3 C63 C67 Na5 151.9(12) . . . . ?
C76 N5 C72 C78 -78(3) . . . . ?
Zn5 N5 C72 C78 144.7(17) . . . . ?
C76 N5 C72 C73 44(3) . . . . ?
Zn5 N5 C72 C73 -93(2) . . . . ?
C76 N5 C72 C77 155(2) . . . . ?
Zn5 N5 C72 C77 18(2) . . . . ?
C72 N5 C76 C80 -173(2) . . . . ?
Zn5 N5 C76 C80 -35(2) . . . . ?
Na5 N5 C76 C80 11.0(15) . . . . ?
C72 N5 C76 C79 73(3) . . . . ?
Zn5 N5 C76 C79 -148.6(16) . . . . ?
Na5 N5 C76 C79 -102.9(18) . . . . ?
C72 N5 C76 C75 -54(3) . . . . ?
Zn5 N5 C76 C75 83.8(19) . . . . ?
Na5 N5 C76 C75 129.5(18) . . . . ?
C72 N5 C76 Na5 176(2) . . . . ?
Zn5 N5 C76 Na5 -45.7(12) . . . . ?
N5 C72 C73 C74 -50(3) . . . . ?
C78 C72 C73 C74 74(3) . . . . ?
C77 C72 C73 C74 -163(2) . . . . ?
N5 C76 C75 C74 64(3) . . . . ?
C80 C76 C75 C74 -178(2) . . . . ?
C79 C76 C75 C74 -66(3) . . . . ?
Na5 C76 C75 C74 161.3(15) . . . . ?
C72 C73 C74 C75 63(3) . . . . ?
C76 C75 C74 C73 -67(3) . . . . ?
C110 N100 C104 C106 77(3) . . . . ?
C110 N100 C104 C107 -37(3) . . . . ?
C110 N100 C104 C105 180(2) . . . . ?
C110 C109 C108 C107 59(4) . . . . ?
C104 N100 C110 C111 168(2) . . . . ?
C104 N100 C110 C112 -80(3) . . . . ?
C104 N100 C110 C109 44(3) . . . . ?
C108 C109 C110 N100 -55(4) . . . . ?
C108 C109 C110 C111 176(3) . . . . ?
C108 C109 C110 C112 71(3) . . . . ?
N100 C104 C107 C108 49(4) . . . . ?
C106 C104 C107 C108 -69(4) . . . . ?
C105 C104 C107 C108 -176(3) . . . . ?
C109 C108 C107 C104 -61(4) . . . . ?
C32 C38 C34A C40 -71(4) . . . . ?
C36 C40 C34A C38 72(4) . . . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.099

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

data_RMSO19b
_database_code_depnum_ccdc_archive 'CCDC 1972643'
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_date             2016-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H42 N7 Na Zn'
_chemical_formula_sum            'C39 H42 N7 Na Zn'
_chemical_formula_weight         697.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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.
PLATON suggests an alternative solution in the higher symmetry Pnma space group. This was rejected as (1) The required systematic absences are not present (though the relevant reflections do have lower average intensities than other groups) and
(2) A test model in Pnma was of very low quality with high R and unrealistic displacement ellipsoids.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.8556(2)
_cell_length_b                   17.4144(4)
_cell_length_c                   23.9796(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3698.01(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      70.6260
_cell_measurement_theta_min      5.0160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9912
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.159
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00  128.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   26.00  126.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   92.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00  105.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00  105.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00  142.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0244554000
_diffrn_orient_matrix_UB_12      0.0374639000
_diffrn_orient_matrix_UB_13      0.0575018000
_diffrn_orient_matrix_UB_21      -0.1574754000
_diffrn_orient_matrix_UB_22      0.0275520000
_diffrn_orient_matrix_UB_23      -0.0185363000
_diffrn_orient_matrix_UB_31      -0.0696266000
_diffrn_orient_matrix_UB_32      -0.0752808000
_diffrn_orient_matrix_UB_33      0.0218099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                4534
_reflns_number_total             6328
_reflns_odcompleteness_completeness 97.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.883
_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)+(0.0433P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48543 0.51457
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64332(6) 1.15847(3) 0.74831(3) 0.03640(13) Uani 1 1 d . . . . .
Na1 Na 0.21718(19) 1.00298(13) 0.50406(8) 0.0418(4) Uani 1 1 d . . . . .
N1 N 0.0318(4) 1.1112(2) 0.49346(16) 0.0427(10) Uani 1 1 d . . . . .
N2 N 0.3856(5) 1.0652(3) 0.42842(16) 0.0498(11) Uani 1 1 d . . . . .
N3 N 0.4100(4) 0.8957(3) 0.50843(17) 0.0468(11) Uani 1 1 d . . . . .
N4 N 0.0357(5) 0.9428(3) 0.57725(17) 0.0508(11) Uani 1 1 d . . . . .
N5 N 0.0853(5) 0.9256(3) 0.42610(16) 0.0467(11) Uani 1 1 d . . . . .
N6 N 0.3607(5) 1.0684(2) 0.58294(15) 0.0457(10) Uani 1 1 d . . . . .
N7 N 0.5671(4) 1.28194(17) 0.75049(19) 0.0400(7) Uani 1 1 d . . . . .
C1 C -0.0706(6) 1.1274(3) 0.5328(2) 0.0504(13) Uani 1 1 d . . . . .
H1 H -0.0836 1.0913 0.5621 0.060 Uiso 1 1 calc R . . . .
C2 C -0.1585(7) 1.1927(3) 0.5336(2) 0.0588(15) Uani 1 1 d . . . . .
H2 H -0.2295 1.2013 0.5626 0.071 Uiso 1 1 calc R . . . .
C3 C -0.1403(6) 1.2455(3) 0.4911(2) 0.0522(12) Uani 1 1 d . . . . .
H3 H -0.1973 1.2917 0.4906 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0381(6) 1.2297(3) 0.44946(19) 0.0469(12) Uani 1 1 d . . . . .
H4 H -0.0253 1.2641 0.4191 0.056 Uiso 1 1 calc R . . . .
C5 C 0.0456(5) 1.1629(3) 0.45252(18) 0.0444(11) Uani 1 1 d . . . . .
H5 H 0.1172 1.1532 0.4239 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3498(7) 1.0487(3) 0.37576(19) 0.0543(13) Uani 1 1 d . . . . .
H6 H 0.2529 1.0277 0.3683 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4457(7) 1.0607(4) 0.3318(2) 0.0697(18) Uani 1 1 d . . . . .
H7 H 0.4168 1.0474 0.2949 0.084 Uiso 1 1 calc R . . . .
C8 C 0.5822(7) 1.0917(4) 0.3422(3) 0.078(2) Uani 1 1 d . . . . .
H8 H 0.6507 1.1001 0.3124 0.094 Uiso 1 1 calc R . . . .
C9 C 0.6231(7) 1.1111(4) 0.3950(3) 0.0703(17) Uani 1 1 d . . . . .
H9 H 0.7189 1.1332 0.4028 0.084 Uiso 1 1 calc R . . . .
C10 C 0.5178(6) 1.0973(4) 0.4372(2) 0.0573(15) Uani 1 1 d . . . . .
H10 H 0.5432 1.1118 0.4742 0.069 Uiso 1 1 calc R . . . .
C11 C 0.5097(5) 0.8804(3) 0.4684(2) 0.0512(14) Uani 1 1 d . . . . .
H11 H 0.5307 0.9196 0.4420 0.061 Uiso 1 1 calc R . . . .
C12 C 0.5842(6) 0.8119(3) 0.4628(2) 0.0583(16) Uani 1 1 d . . . . .
H12 H 0.6531 0.8037 0.4331 0.070 Uiso 1 1 calc R . . . .
C13 C 0.5563(6) 0.7552(4) 0.5016(2) 0.0603(14) Uani 1 1 d . . . . .
H13 H 0.6051 0.7067 0.4990 0.072 Uiso 1 1 calc R . . . .
C14 C 0.4580(6) 0.7697(3) 0.5436(2) 0.0504(13) Uani 1 1 d . . . . .
H14 H 0.4388 0.7319 0.5713 0.061 Uiso 1 1 calc R . . . .
C15 C 0.3862(5) 0.8399(3) 0.54589(18) 0.0469(12) Uani 1 1 d . . . . .
H15 H 0.3167 0.8491 0.5753 0.056 Uiso 1 1 calc R . . . .
C16 C 0.0718(6) 0.9376(3) 0.6301(2) 0.0532(13) Uani 1 1 d . . . . .
H16 H 0.1634 0.9607 0.6420 0.064 Uiso 1 1 calc R . . . .
C17 C -0.0152(8) 0.9008(4) 0.6690(2) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.0167 0.8982 0.7068 0.090 Uiso 1 1 calc R . . . .
C18 C -0.1475(8) 0.8681(4) 0.6530(3) 0.0745(17) Uani 1 1 d . . . . .
H18 H -0.2083 0.8409 0.6790 0.089 Uiso 1 1 calc R . . . .
C19 C -0.1903(7) 0.8751(4) 0.5992(3) 0.079(2) Uani 1 1 d . . . . .
H19 H -0.2849 0.8557 0.5869 0.095 Uiso 1 1 calc R . . . .
C20 C -0.0945(7) 0.9109(4) 0.5628(2) 0.0671(17) Uani 1 1 d . . . . .
H20 H -0.1231 0.9130 0.5247 0.081 Uiso 1 1 calc R . . . .
C21 C -0.0515(6) 0.9474(3) 0.41008(19) 0.0430(13) Uani 1 1 d . . . . .
H21 H -0.1052 0.9818 0.4336 0.052 Uiso 1 1 calc R . . . .
C22 C -0.1214(6) 0.9235(3) 0.36158(17) 0.0374(11) Uani 1 1 d . . . . .
H22 H -0.2217 0.9399 0.3542 0.045 Uiso 1 1 calc R . . . .
C23 C -0.0483(6) 0.8755(3) 0.32258(19) 0.0357(12) Uani 1 1 d . . . . .
C24 C 0.0954(5) 0.8546(3) 0.33984(19) 0.0455(13) Uani 1 1 d . . . . .
H24 H 0.1541 0.8223 0.3164 0.055 Uiso 1 1 calc R . . . .
C25 C 0.1572(6) 0.8791(3) 0.3901(2) 0.0491(13) Uani 1 1 d . . . . .
H25 H 0.2558 0.8620 0.3995 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5072(6) 1.0534(3) 0.5899(2) 0.0456(13) Uani 1 1 d . . . . .
H26 H 0.5574 1.0242 0.5621 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5904(5) 1.0779(3) 0.63539(19) 0.0419(13) Uani 1 1 d . . . . .
H27 H 0.6940 1.0642 0.6376 0.050 Uiso 1 1 calc R . . . .
C28 C 0.5273(5) 1.1224(3) 0.67855(18) 0.0351(12) Uani 1 1 d . . . . .
C29 C 0.3736(6) 1.1373(3) 0.66968(19) 0.0430(12) Uani 1 1 d . . . . .
H29 H 0.3202 1.1672 0.6964 0.052 Uiso 1 1 calc R . . . .
C30 C 0.2964(6) 1.1100(3) 0.62310(19) 0.0465(12) Uani 1 1 d . . . . .
H30 H 0.1920 1.1216 0.6198 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5750(6) 1.3233(3) 0.7967(2) 0.0498(14) Uani 1 1 d . . . . .
H31 H 0.6015 1.2979 0.8304 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5470(7) 1.4013(3) 0.7987(2) 0.0543(15) Uani 1 1 d . . . . .
H32 H 0.5518 1.4280 0.8332 0.065 Uiso 1 1 calc R . . . .
C33 C 0.5123(5) 1.4395(2) 0.7510(3) 0.0474(10) Uani 1 1 d . . . . .
H33 H 0.4948 1.4933 0.7511 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5036(6) 1.3973(3) 0.7022(2) 0.0537(15) Uani 1 1 d . . . . .
H34 H 0.4792 1.4215 0.6679 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5309(7) 1.3201(3) 0.7045(2) 0.0519(15) Uani 1 1 d . . . . .
H35 H 0.5233 1.2917 0.6708 0.062 Uiso 1 1 calc R . . . .
C36 C 0.8737(5) 1.1687(2) 0.7456(2) 0.0472(10) Uani 1 1 d . . . . .
C37 C 0.9233(7) 1.2274(5) 0.7029(3) 0.099(3) Uani 1 1 d . . . . .
H37A H 0.8911 1.2109 0.6657 0.149 Uiso 1 1 calc GR . . . .
H37B H 1.0335 1.2323 0.7038 0.149 Uiso 1 1 calc GR . . . .
H37C H 0.8773 1.2772 0.7116 0.149 Uiso 1 1 calc GR . . . .
C38 C 0.9437(6) 1.0927(3) 0.7286(3) 0.079(2) Uani 1 1 d . . . . .
H38A H 0.8936 1.0508 0.7486 0.119 Uiso 1 1 calc GR . . . .
H38B H 1.0515 1.0929 0.7379 0.119 Uiso 1 1 calc GR . . . .
H38C H 0.9314 1.0852 0.6884 0.119 Uiso 1 1 calc GR . . . .
C39 C 0.9395(7) 1.1909(5) 0.8002(3) 0.094(3) Uani 1 1 d . . . . .
H39A H 0.8913 1.2381 0.8135 0.140 Uiso 1 1 calc GR . . . .
H39B H 1.0482 1.1995 0.7960 0.140 Uiso 1 1 calc GR . . . .
H39C H 0.9224 1.1496 0.8273 0.140 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 2.254(3) . ?
Zn1 C23 2.057(5) 2_575 ?
Zn1 C28 2.061(5) . ?
Zn1 C36 2.049(4) . ?
Na1 N1 2.513(4) . ?
Na1 N2 2.586(4) . ?
Na1 N3 2.533(5) . ?
Na1 N4 2.600(5) . ?
Na1 N5 2.583(4) . ?
Na1 N6 2.547(4) . ?
N1 C1 1.337(6) . ?
N1 C5 1.337(6) . ?
N2 C6 1.333(6) . ?
N2 C10 1.315(6) . ?
N3 C11 1.331(6) . ?
N3 C15 1.340(6) . ?
N4 C16 1.309(6) . ?
N4 C20 1.326(7) . ?
N5 C21 1.327(7) . ?
N5 C25 1.345(6) . ?
N6 C26 1.334(7) . ?
N6 C30 1.333(6) . ?
N7 C31 1.323(6) . ?
N7 C35 1.326(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.370(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.347(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.359(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.370(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.370(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(6) . ?
C23 Zn1 2.057(5) 2_574 ?
C23 C24 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(6) . ?
C28 C29 1.402(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.511(7) . ?
C36 C38 1.517(7) . ?
C36 C39 1.486(7) . ?
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 . ?

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
C23 Zn1 N7 97.58(18) 2_575 . ?
C23 Zn1 C28 114.27(15) 2_575 . ?
C28 Zn1 N7 99.22(18) . . ?
C36 Zn1 N7 102.48(15) . . ?
C36 Zn1 C23 117.4(2) . 2_575 ?
C36 Zn1 C28 119.8(2) . . ?
N1 Na1 N2 89.52(15) . . ?
N1 Na1 N3 176.30(17) . . ?
N1 Na1 N4 88.10(15) . . ?
N1 Na1 N5 91.30(15) . . ?
N1 Na1 N6 93.77(15) . . ?
N2 Na1 N4 177.04(16) . . ?
N3 Na1 N2 87.09(15) . . ?
N3 Na1 N4 95.24(15) . . ?
N3 Na1 N5 87.13(15) . . ?
N3 Na1 N6 87.87(15) . . ?
N5 Na1 N2 88.36(14) . . ?
N5 Na1 N4 89.93(15) . . ?
N6 Na1 N2 92.64(15) . . ?
N6 Na1 N4 89.27(14) . . ?
N6 Na1 N5 174.84(19) . . ?
C1 N1 Na1 121.9(3) . . ?
C1 N1 C5 116.0(4) . . ?
C5 N1 Na1 121.3(3) . . ?
C6 N2 Na1 115.9(4) . . ?
C10 N2 Na1 125.5(3) . . ?
C10 N2 C6 117.0(5) . . ?
C11 N3 Na1 124.4(4) . . ?
C11 N3 C15 116.2(5) . . ?
C15 N3 Na1 117.2(3) . . ?
C16 N4 Na1 122.0(4) . . ?
C16 N4 C20 115.8(5) . . ?
C20 N4 Na1 122.0(4) . . ?
C21 N5 Na1 118.3(4) . . ?
C21 N5 C25 114.7(4) . . ?
C25 N5 Na1 124.4(3) . . ?
C26 N6 Na1 119.4(3) . . ?
C30 N6 Na1 124.5(4) . . ?
C30 N6 C26 115.5(4) . . ?
C31 N7 Zn1 121.5(4) . . ?
C31 N7 C35 115.9(3) . . ?
C35 N7 Zn1 122.1(4) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(5) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C7 123.3(6) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 116.9(6) . . ?
C10 C9 H9 121.5 . . ?
N2 C10 C9 123.6(5) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 H11 117.8 . . ?
N3 C11 C12 124.4(5) . . ?
C12 C11 H11 117.8 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.1(5) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 123.0(4) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N4 C16 H16 118.2 . . ?
N4 C16 C17 123.7(5) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(6) . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 124.3(6) . . ?
N4 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
N5 C21 H21 117.7 . . ?
N5 C21 C22 124.5(5) . . ?
C22 C21 H21 117.7 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 Zn1 123.8(4) . 2_574 ?
C24 C23 Zn1 123.9(4) . 2_574 ?
C24 C23 C22 112.2(4) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
N5 C25 C24 123.7(5) . . ?
N5 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N6 C26 H26 118.1 . . ?
N6 C26 C27 123.8(5) . . ?
C27 C26 H26 118.1 . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 Zn1 124.5(4) . . ?
C29 C28 Zn1 123.4(4) . . ?
C29 C28 C27 112.1(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.3(5) . . ?
C30 C29 H29 118.8 . . ?
N6 C30 C29 123.7(5) . . ?
N6 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N7 C31 H31 118.2 . . ?
N7 C31 C32 123.6(5) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.7(4) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(5) . . ?
C35 C34 H34 120.7 . . ?
N7 C35 C34 124.6(5) . . ?
N7 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C37 C36 Zn1 111.7(4) . . ?
C37 C36 C38 106.9(5) . . ?
C38 C36 Zn1 109.9(3) . . ?
C39 C36 Zn1 112.6(4) . . ?
C39 C36 C37 107.9(5) . . ?
C39 C36 C38 107.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N7 C31 C32 172.0(5) . . . . ?
Zn1 N7 C35 C34 -170.8(5) . . . . ?
Zn1 C23 C24 C25 179.4(4) 2_574 . . . ?
Zn1 C28 C29 C30 -177.7(4) . . . . ?
Na1 N1 C1 C2 169.2(4) . . . . ?
Na1 N1 C5 C4 -169.8(4) . . . . ?
Na1 N2 C6 C7 -163.6(5) . . . . ?
Na1 N2 C10 C9 161.8(5) . . . . ?
Na1 N3 C11 C12 -161.0(4) . . . . ?
Na1 N3 C15 C14 163.2(4) . . . . ?
Na1 N4 C16 C17 -174.5(5) . . . . ?
Na1 N4 C20 C19 176.6(5) . . . . ?
Na1 N5 C21 C22 164.8(4) . . . . ?
Na1 N5 C25 C24 -161.6(4) . . . . ?
Na1 N6 C26 C27 -171.4(4) . . . . ?
Na1 N6 C30 C29 171.7(4) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
N2 C6 C7 C8 -1.1(10) . . . . ?
N3 C11 C12 C13 -1.1(8) . . . . ?
N4 C16 C17 C18 -0.7(10) . . . . ?
N5 C21 C22 C23 -3.2(8) . . . . ?
N6 C26 C27 C28 -0.9(9) . . . . ?
N7 C31 C32 C33 -1.5(9) . . . . ?
C1 N1 C5 C4 0.1(7) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 N1 1.2(8) . . . . ?
C5 N1 C1 C2 -0.7(8) . . . . ?
C6 N2 C10 C9 -3.2(9) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 N2 1.8(10) . . . . ?
C10 N2 C6 C7 2.8(9) . . . . ?
C11 N3 C15 C14 -0.9(7) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 N3 -0.7(8) . . . . ?
C15 N3 C11 C12 1.8(7) . . . . ?
C16 N4 C20 C19 1.0(9) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C17 C18 C19 C20 3.8(11) . . . . ?
C18 C19 C20 N4 -3.5(11) . . . . ?
C20 N4 C16 C17 1.2(9) . . . . ?
C21 N5 C25 C24 -0.2(8) . . . . ?
C21 C22 C23 Zn1 -177.5(4) . . . 2_574 ?
C21 C22 C23 C24 1.8(7) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C24 C25 N5 -0.9(9) . . . . ?
C25 N5 C21 C22 2.2(7) . . . . ?
C26 N6 C30 C29 0.3(8) . . . . ?
C26 C27 C28 Zn1 178.4(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 N6 -0.7(8) . . . . ?
C30 N6 C26 C27 0.5(8) . . . . ?
C31 N7 C35 C34 0.6(8) . . . . ?
C31 C32 C33 C34 1.4(8) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C34 C35 N7 -0.7(9) . . . . ?
C35 N7 C31 C32 0.5(8) . . . . ?

_olex2_submission_original_sample_id RMSO19b
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48543
2 0.51457
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rem333
_database_code_depnum_ccdc_archive 'CCDC 1972642'
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H110 Fe N4 Na4 Zn4'
_chemical_formula_sum            'C68 H110 Fe N4 Na4 Zn4'
_chemical_formula_weight         1392.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0015 '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 0.0059 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0337 0.0226 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3502 0.7856 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3303 1.3608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.895(2)
_cell_length_b                   26.966(4)
_cell_length_c                   18.622(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.871(2)
_cell_angle_gamma                90
_cell_volume                     6941.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4285
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      21.80

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.462
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6814
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28486
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         21.016
_diffrn_reflns_theta_full        21.016
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8467
_reflns_number_gt                6099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+103.4604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8467
_refine_ls_number_parameters     754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52148(11) 0.24943(5) 0.33335(8) 0.0212(4) Uani 1 1 d . . . . .
Zn1 Zn 0.41309(10) 0.13967(5) 0.42911(7) 0.0332(4) Uani 1 1 d . . . . .
Zn2 Zn 0.77717(9) 0.19220(5) 0.37419(7) 0.0294(4) Uani 1 1 d . . . . .
Zn3 Zn 0.26835(9) 0.30777(5) 0.21711(7) 0.0257(4) Uani 1 1 d . . . . .
Zn4 Zn 0.61767(10) 0.36406(5) 0.48465(8) 0.0360(4) Uani 1 1 d . . . . .
Na1 Na 0.2748(3) 0.16342(16) 0.2516(2) 0.0332(11) Uani 1 1 d . . . . .
Na2 Na 0.6247(3) 0.16280(15) 0.4306(2) 0.0304(10) Uani 1 1 d . . . . .
Na3 Na 0.4146(3) 0.33518(16) 0.3680(2) 0.0308(10) Uani 1 1 d . . . . .
Na4 Na 0.7649(3) 0.34024(16) 0.3989(2) 0.0340(11) Uani 1 1 d . . . . .
N1 N 0.2872(7) 0.1088(3) 0.3599(5) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.7772(7) 0.1313(3) 0.4368(5) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.2665(6) 0.3673(3) 0.2822(5) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.7322(7) 0.4033(3) 0.4827(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4484(8) 0.1877(4) 0.3558(6) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.3943(7) 0.2336(4) 0.3466(5) 0.020(2) Uani 1 1 d . . . . .
H2 H 0.376047 0.247202 0.386215 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3703(7) 0.2568(4) 0.2709(5) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.4175(7) 0.2235(4) 0.2335(6) 0.022(3) Uani 1 1 d . . . . .
H4 H 0.418533 0.228084 0.183268 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4610(8) 0.1837(4) 0.2834(5) 0.023(3) Uani 1 1 d . . . . .
H5 H 0.494699 0.157362 0.270557 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6480(8) 0.2675(4) 0.4235(6) 0.024(3) Uani 1 1 d . . . . .
H6 H 0.666424 0.255587 0.475026 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6732(8) 0.2428(4) 0.3648(6) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.6265(8) 0.2736(4) 0.2973(6) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.627141 0.266962 0.247360 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5798(8) 0.3151(4) 0.3153(6) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.546146 0.340411 0.280011 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5916(7) 0.3127(4) 0.3961(6) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.2055(9) 0.1196(5) 0.3845(7) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.1103(10) 0.0992(6) 0.3257(8) 0.057(4) Uani 1 1 d . . . . .
H12A H 0.059117 0.102560 0.347295 0.068 Uiso 1 1 calc R U . . .
H12B H 0.091090 0.119469 0.278013 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1167(11) 0.0455(6) 0.3048(9) 0.066(4) Uani 1 1 d . . . . .
H13A H 0.055639 0.035601 0.262798 0.080 Uiso 1 1 calc R U . . .
H13B H 0.125436 0.024283 0.350353 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2012(10) 0.0379(5) 0.2786(8) 0.059(4) Uani 1 1 d . . . . .
H14A H 0.207625 0.002094 0.269857 0.070 Uiso 1 1 calc R U . . .
H14B H 0.187211 0.055266 0.228791 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2962(10) 0.0569(5) 0.3371(7) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.2158(10) 0.0988(5) 0.4662(7) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.204416 0.062899 0.462556 0.072 Uiso 1 1 calc R U . . .
H16B H 0.168312 0.114926 0.483280 0.072 Uiso 1 1 calc R U . . .
H16C H 0.281190 0.105528 0.503511 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1952(9) 0.1748(5) 0.3884(7) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.253901 0.188586 0.427597 0.068 Uiso 1 1 calc R U . . .
H17B H 0.139343 0.182466 0.402169 0.068 Uiso 1 1 calc R U . . .
H17C H 0.185659 0.189407 0.337852 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3349(12) 0.0201(5) 0.4049(9) 0.067(4) Uani 1 1 d . . . . .
H18A H 0.398386 0.031212 0.440845 0.101 Uiso 1 1 calc R U . . .
H18B H 0.341173 -0.012854 0.384940 0.101 Uiso 1 1 calc R U . . .
H18C H 0.289878 0.018383 0.432022 0.101 Uiso 1 1 calc R U . . .
C19 C 0.3723(11) 0.0574(5) 0.2992(8) 0.060(4) Uani 1 1 d . . . . .
H19A H 0.348802 0.077765 0.252299 0.090 Uiso 1 1 calc R U . . .
H19B H 0.383327 0.023410 0.285683 0.090 Uiso 1 1 calc R U . . .
H19C H 0.433010 0.071217 0.335599 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7675(8) 0.0856(4) 0.3907(7) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.8651(9) 0.0715(4) 0.3861(7) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.858950 0.038671 0.360939 0.049 Uiso 1 1 calc R U . . .
H21B H 0.881500 0.095995 0.353317 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9468(9) 0.0695(4) 0.4645(8) 0.048(4) Uani 1 1 d . . . . .
H22A H 1.008449 0.062785 0.457637 0.057 Uiso 1 1 calc R U . . .
H22B H 0.935060 0.042120 0.495295 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9545(8) 0.1183(4) 0.5076(7) 0.037(3) Uani 1 1 d . . . . .
H23A H 0.975674 0.144810 0.480561 0.044 Uiso 1 1 calc R U . . .
H23B H 1.004059 0.115139 0.560474 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8579(7) 0.1330(4) 0.5127(6) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.7263(10) 0.0409(4) 0.4213(8) 0.049(4) Uani 1 1 d . . . . .
H25A H 0.776796 0.027493 0.467787 0.073 Uiso 1 1 calc R U . . .
H25B H 0.704789 0.015170 0.381448 0.073 Uiso 1 1 calc R U . . .
H25C H 0.671391 0.051993 0.434165 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6960(10) 0.0958(5) 0.3113(7) 0.050(4) Uani 1 1 d . . . . .
H26A H 0.632429 0.102352 0.313698 0.075 Uiso 1 1 calc R U . . .
H26B H 0.691626 0.066975 0.278138 0.075 Uiso 1 1 calc R U . . .
H26C H 0.716846 0.124823 0.289862 0.075 Uiso 1 1 calc R U . . .
C27 C 0.8403(9) 0.0993(5) 0.5748(7) 0.044(3) Uani 1 1 d . . . . .
H27A H 0.775603 0.105718 0.574917 0.066 Uiso 1 1 calc R U . . .
H27B H 0.888983 0.106700 0.626025 0.066 Uiso 1 1 calc R U . . .
H27C H 0.845340 0.064346 0.562283 0.066 Uiso 1 1 calc R U . . .
C28 C 0.8663(8) 0.1860(4) 0.5437(6) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.873542 0.208966 0.505471 0.057 Uiso 1 1 calc R U . . .
H28B H 0.922873 0.188483 0.592035 0.057 Uiso 1 1 calc R U . . .
H28C H 0.807823 0.194397 0.553421 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2799(8) 0.4138(4) 0.2452(6) 0.033(3) Uani 1 1 d . . . . .
C30 C 0.1883(8) 0.4320(4) 0.1826(7) 0.039(3) Uani 1 1 d . . . . .
H30A H 0.170351 0.409145 0.137805 0.047 Uiso 1 1 calc R U . . .
H30B H 0.199877 0.465155 0.165006 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1056(9) 0.4351(4) 0.2113(7) 0.040(3) Uani 1 1 d . . . . .
H31A H 0.045550 0.444831 0.168122 0.048 Uiso 1 1 calc R U . . .
H31B H 0.120142 0.460666 0.252161 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0909(8) 0.3852(4) 0.2435(6) 0.036(3) Uani 1 1 d . . . . .
H32A H 0.039614 0.388486 0.265003 0.043 Uiso 1 1 calc R U . . .
H32B H 0.068539 0.360760 0.200764 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1822(8) 0.3659(4) 0.3060(6) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.3553(8) 0.4038(4) 0.2096(7) 0.039(3) Uani 1 1 d . . . . .
H34A H 0.415915 0.393174 0.250115 0.059 Uiso 1 1 calc R U . . .
H34B H 0.366502 0.434215 0.185313 0.059 Uiso 1 1 calc R U . . .
H34C H 0.331796 0.377685 0.170430 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3275(10) 0.4563(5) 0.3055(8) 0.056(4) Uani 1 1 d . . . . .
H35A H 0.278199 0.471570 0.321578 0.084 Uiso 1 1 calc R U . . .
H35B H 0.354861 0.481518 0.281655 0.084 Uiso 1 1 calc R U . . .
H35C H 0.378960 0.442348 0.350869 0.084 Uiso 1 1 calc R U . . .
C36 C 0.1662(9) 0.3132(4) 0.3252(7) 0.043(3) Uani 1 1 d . . . . .
H36A H 0.156645 0.292002 0.280245 0.064 Uiso 1 1 calc R U . . .
H36B H 0.108710 0.311629 0.338842 0.064 Uiso 1 1 calc R U . . .
H36C H 0.222747 0.301718 0.369077 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1988(9) 0.3975(5) 0.3809(7) 0.045(3) Uani 1 1 d . . . . .
H37A H 0.265121 0.392680 0.417773 0.068 Uiso 1 1 calc R U . . .
H37B H 0.153106 0.386977 0.404485 0.068 Uiso 1 1 calc R U . . .
H37C H 0.188423 0.432710 0.366920 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7023(9) 0.4509(4) 0.4417(8) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.7898(11) 0.4788(5) 0.4379(10) 0.063(4) Uani 1 1 d . . . . .
H39A H 0.813848 0.461102 0.402084 0.076 Uiso 1 1 calc R U . . .
H39B H 0.768762 0.512261 0.416227 0.076 Uiso 1 1 calc R U . . .
C40 C 0.8701(11) 0.4841(5) 0.5137(11) 0.069(5) Uani 1 1 d . . . . .
H40A H 0.849455 0.505389 0.548048 0.083 Uiso 1 1 calc R U . . .
H40B H 0.926011 0.500173 0.506608 0.083 Uiso 1 1 calc R U . . .
C41 C 0.9002(9) 0.4331(5) 0.5511(8) 0.053(4) Uani 1 1 d . . . . .
H41A H 0.950713 0.437355 0.603257 0.063 Uiso 1 1 calc R U . . .
H41B H 0.928365 0.413484 0.519676 0.063 Uiso 1 1 calc R U . . .
C42 C 0.8139(9) 0.4042(5) 0.5580(7) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.6331(11) 0.4402(5) 0.3587(8) 0.059(4) Uani 1 1 d . . . . .
H43A H 0.668330 0.423366 0.330543 0.088 Uiso 1 1 calc R U . . .
H43B H 0.606308 0.471419 0.332653 0.088 Uiso 1 1 calc R U . . .
H43C H 0.580281 0.418829 0.359720 0.088 Uiso 1 1 calc R U . . .
C44 C 0.6469(11) 0.4866(5) 0.4764(9) 0.067(4) Uani 1 1 d . . . . .
H44A H 0.596002 0.468209 0.486445 0.100 Uiso 1 1 calc R U . . .
H44B H 0.617703 0.513446 0.439669 0.100 Uiso 1 1 calc R U . . .
H44C H 0.692109 0.500583 0.524990 0.100 Uiso 1 1 calc R U . . .
C45 C 0.8443(8) 0.3506(4) 0.5786(6) 0.038(3) Uani 1 1 d . . . . .
H45A H 0.893096 0.349069 0.631289 0.057 Uiso 1 1 calc R U . . .
H45B H 0.871572 0.337311 0.542171 0.057 Uiso 1 1 calc R U . . .
H45C H 0.787800 0.330872 0.575789 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7928(10) 0.4265(5) 0.6268(7) 0.056(4) Uani 1 1 d . . . . .
H46A H 0.783892 0.462440 0.619717 0.084 Uiso 1 1 calc R U . . .
H46B H 0.847383 0.419695 0.675142 0.084 Uiso 1 1 calc R U . . .
H46C H 0.733937 0.411547 0.628898 0.084 Uiso 1 1 calc R U . . .
C47 C 0.5535(9) 0.3533(5) 0.5641(7) 0.049(4) Uani 1 1 d . . . . .
C48 C 0.5304(11) 0.4012(5) 0.5985(8) 0.063(4) Uani 1 1 d . . . . .
H48A H 0.589625 0.420741 0.621994 0.094 Uiso 1 1 calc R U . . .
H48B H 0.504214 0.392805 0.638129 0.094 Uiso 1 1 calc R U . . .
H48C H 0.482522 0.420585 0.557452 0.094 Uiso 1 1 calc R U . . .
C49 C 0.6187(11) 0.3205(5) 0.6308(7) 0.058(4) Uani 1 1 d . . . . .
H49A H 0.616778 0.286239 0.612586 0.087 Uiso 1 1 calc R U . . .
H49B H 0.595404 0.321426 0.673577 0.087 Uiso 1 1 calc R U . . .
H49C H 0.685268 0.332833 0.648749 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4572(10) 0.3276(6) 0.5279(7) 0.067(5) Uani 1 1 d . . . . .
H50A H 0.459249 0.304807 0.487571 0.101 Uiso 1 1 calc R U . . .
H50B H 0.406361 0.352352 0.505037 0.101 Uiso 1 1 calc R U . . .
H50C H 0.443237 0.308868 0.567708 0.101 Uiso 1 1 calc R U . . .
C51 C 0.4852(9) 0.1446(5) 0.5479(7) 0.044(3) Uani 1 1 d . . . . .
C52 C 0.4918(11) 0.0955(6) 0.5890(8) 0.068(5) Uani 1 1 d . . . . .
H52A H 0.426688 0.084221 0.582558 0.102 Uiso 1 1 calc R U . . .
H52B H 0.530577 0.099580 0.644234 0.102 Uiso 1 1 calc R U . . .
H52C H 0.522469 0.070785 0.566915 0.102 Uiso 1 1 calc R U . . .
C53 C 0.5895(9) 0.1605(7) 0.5707(7) 0.078(6) Uani 1 1 d . . . . .
H53A H 0.593046 0.188996 0.539096 0.116 Uiso 1 1 calc R U . . .
H53B H 0.627542 0.133055 0.562313 0.116 Uiso 1 1 calc R U . . .
H53C H 0.615592 0.169957 0.625470 0.116 Uiso 1 1 calc R U . . .
C54 C 0.4328(9) 0.1826(5) 0.5796(7) 0.046(3) Uani 1 1 d . . . . .
H54A H 0.432256 0.214886 0.555288 0.068 Uiso 1 1 calc R U . . .
H54B H 0.466528 0.185575 0.635760 0.068 Uiso 1 1 calc R U . . .
H54C H 0.366140 0.171648 0.568089 0.068 Uiso 1 1 calc R U . . .
C55 C 0.8892(9) 0.2658(5) 0.3334(7) 0.039(3) Uani 1 1 d . . . . .
C56 C 0.8359(10) 0.2970(5) 0.2721(7) 0.044(3) Uani 1 1 d . . . . .
H56 H 0.792147 0.282932 0.225374 0.053 Uiso 1 1 calc R U . . .
C57 C 0.8461(10) 0.3480(6) 0.2789(8) 0.051(4) Uani 1 1 d . . . . .
H57 H 0.808881 0.368200 0.236553 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9092(12) 0.3704(6) 0.3457(10) 0.061(4) Uani 1 1 d . . . . .
H58 H 0.915672 0.405477 0.349791 0.074 Uiso 1 1 calc R U . . .
C59 C 0.9626(10) 0.3395(7) 0.4066(9) 0.062(4) Uani 1 1 d . . . . .
H59 H 1.006930 0.353538 0.453030 0.075 Uiso 1 1 calc R U . . .
C60 C 0.9521(9) 0.2892(6) 0.4003(8) 0.052(4) Uani 1 1 d . . . . .
H60 H 0.988975 0.269208 0.443241 0.062 Uiso 1 1 calc R U . . .
C61 C 0.8759(9) 0.2111(5) 0.3276(7) 0.045(3) Uani 1 1 d . . . . .
H61A H 0.938158 0.194251 0.355846 0.054 Uiso 1 1 calc R U . . .
H61B H 0.852785 0.200677 0.272684 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1646(8) 0.2343(4) 0.1042(6) 0.034(3) Uani 1 1 d . . . . .
C63 C 0.2260(9) 0.2057(5) 0.0783(8) 0.053(4) Uani 1 1 d . . . . .
H63 H 0.273584 0.222649 0.064956 0.064 Uiso 1 1 calc R U . . .
C64 C 0.2216(9) 0.1570(6) 0.0715(7) 0.052(4) Uani 1 1 d . . . . .
H64 H 0.259513 0.140366 0.047650 0.063 Uiso 1 1 calc R U . . .
C65 C 0.1613(10) 0.1295(5) 0.0993(7) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.161897 0.094302 0.098831 0.057 Uiso 1 1 calc R U . . .
C66 C 0.1016(10) 0.1550(5) 0.1271(7) 0.047(3) Uani 1 1 d . . . . .
H66 H 0.059106 0.137273 0.145195 0.056 Uiso 1 1 calc R U . . .
C67 C 0.1024(8) 0.2068(4) 0.1291(6) 0.033(3) Uani 1 1 d . . . . .
H67 H 0.059552 0.223612 0.147851 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1688(8) 0.2888(4) 0.1107(6) 0.034(3) Uani 1 1 d . . . . .
H68A H 0.104433 0.302024 0.104701 0.040 Uiso 1 1 calc R U . . .
H68B H 0.187691 0.303105 0.069445 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.114(10) . ?
Fe1 C2 2.045(10) . ?
Fe1 C3 2.124(10) . ?
Fe1 C4 2.049(9) . ?
Fe1 C5 2.048(10) . ?
Fe1 C6 2.063(10) . ?
Fe1 C7 2.121(11) . ?
Fe1 C8 2.027(10) . ?
Fe1 C9 2.055(11) . ?
Fe1 C10 2.112(10) . ?
Zn1 N1 2.017(9) . ?
Zn1 C1 2.087(10) . ?
Zn1 C51 2.072(12) . ?
Zn2 N2 2.013(9) . ?
Zn2 C7 2.022(10) . ?
Zn2 C61 2.031(11) . ?
Zn3 N3 2.018(8) . ?
Zn3 C3 2.016(10) . ?
Zn3 C68 2.049(10) . ?
Zn4 N4 2.020(9) . ?
Zn4 C10 2.076(10) . ?
Zn4 C47 2.059(12) . ?
Na1 N1 2.447(9) . ?
Na1 C1 2.672(11) . ?
Na1 C2 2.744(10) . ?
Na1 C3 2.849(11) . ?
Na1 C4 2.791(10) . ?
Na1 C5 2.669(11) . ?
Na1 C65 2.858(12) . ?
Na1 C66 2.762(13) . ?
Na1 C67 2.966(12) . ?
Na2 N2 2.386(10) . ?
Na2 C1 2.562(12) . ?
Na2 C5 2.965(10) . ?
Na2 C6 2.855(11) . ?
Na2 C7 2.707(11) . ?
Na3 N3 2.355(10) . ?
Na3 C2 2.769(10) . ?
Na3 C3 2.698(10) . ?
Na3 C9 3.018(11) . ?
Na3 C10 2.562(11) . ?
Na4 N4 2.477(9) . ?
Na4 C6 2.771(11) . ?
Na4 C7 2.921(11) . ?
Na4 C8 2.854(11) . ?
Na4 C9 2.699(12) . ?
Na4 C10 2.668(11) . ?
Na4 C45 3.120(12) . ?
Na4 C57 2.917(11) . ?
Na4 C58 2.801(12) . ?
Na4 C59 2.894(13) . ?
Na4 C60 3.100(14) . ?
N1 C11 1.480(14) . ?
N1 C15 1.483(15) . ?
N2 C20 1.479(13) . ?
N2 C24 1.475(14) . ?
N3 C29 1.479(14) . ?
N3 C33 1.480(13) . ?
N4 C38 1.473(15) . ?
N4 C42 1.476(15) . ?
C1 C2 1.451(15) . ?
C1 C5 1.432(14) . ?
C2 H2 0.950 . ?
C2 C3 1.460(13) . ?
C3 C4 1.466(14) . ?
C4 H4 0.950 . ?
C4 C5 1.410(14) . ?
C5 H5 0.950 . ?
C6 H6 0.950 . ?
C6 C7 1.445(14) . ?
C6 C10 1.460(14) . ?
C7 C8 1.451(15) . ?
C8 H8 0.950 . ?
C8 C9 1.423(15) . ?
C9 H9 0.950 . ?
C9 C10 1.450(13) . ?
C11 C12 1.534(17) . ?
C11 C16 1.574(15) . ?
C11 C17 1.502(17) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C12 C13 1.51(2) . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.524(19) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C14 C15 1.518(18) . ?
C15 C18 1.541(18) . ?
C15 C19 1.541(17) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C20 C21 1.536(15) . ?
C20 C25 1.554(15) . ?
C20 C26 1.490(16) . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.512(17) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C22 C23 1.525(16) . ?
C23 H23A 0.990 . ?
C23 H23B 0.990 . ?
C23 C24 1.530(15) . ?
C24 C27 1.568(15) . ?
C24 C28 1.528(15) . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C27 H27A 0.980 . ?
C27 H27B 0.980 . ?
C27 H27C 0.980 . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
C29 C30 1.508(16) . ?
C29 C34 1.525(15) . ?
C29 C35 1.578(16) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 C31 1.516(16) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C31 C32 1.522(16) . ?
C32 H32A 0.990 . ?
C32 H32B 0.990 . ?
C32 C33 1.515(15) . ?
C33 C36 1.505(16) . ?
C33 C37 1.573(15) . ?
C34 H34A 0.980 . ?
C34 H34B 0.980 . ?
C34 H34C 0.980 . ?
C35 H35A 0.980 . ?
C35 H35B 0.980 . ?
C35 H35C 0.980 . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
C37 H37A 0.980 . ?
C37 H37B 0.980 . ?
C37 H37C 0.980 . ?
C38 C39 1.530(18) . ?
C38 C43 1.533(18) . ?
C38 C44 1.556(17) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.48(2) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.531(19) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C41 C42 1.549(17) . ?
C42 C45 1.520(16) . ?
C42 C46 1.550(16) . ?
C43 H43A 0.980 . ?
C43 H43B 0.980 . ?
C43 H43C 0.980 . ?
C44 H44A 0.980 . ?
C44 H44B 0.980 . ?
C44 H44C 0.980 . ?
C45 H45A 0.980 . ?
C45 H45B 0.980 . ?
C45 H45C 0.980 . ?
C46 H46A 0.980 . ?
C46 H46B 0.980 . ?
C46 H46C 0.980 . ?
C47 C48 1.538(17) . ?
C47 C49 1.539(18) . ?
C47 C50 1.507(18) . ?
C48 H48A 0.980 . ?
C48 H48B 0.980 . ?
C48 H48C 0.980 . ?
C49 H49A 0.980 . ?
C49 H49B 0.980 . ?
C49 H49C 0.980 . ?
C50 H50A 0.980 . ?
C50 H50B 0.980 . ?
C50 H50C 0.980 . ?
C51 C52 1.515(18) . ?
C51 C53 1.513(17) . ?
C51 C54 1.535(16) . ?
C52 H52A 0.980 . ?
C52 H52B 0.980 . ?
C52 H52C 0.980 . ?
C53 H53A 0.980 . ?
C53 H53B 0.980 . ?
C53 H53C 0.980 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C55 C56 1.403(17) . ?
C55 C60 1.399(17) . ?
C55 C61 1.487(17) . ?
C56 H56 0.950 . ?
C56 C57 1.384(18) . ?
C57 H57 0.950 . ?
C57 C58 1.388(19) . ?
C58 H58 0.950 . ?
C58 C59 1.39(2) . ?
C59 H59 0.950 . ?
C59 C60 1.37(2) . ?
C60 H60 0.950 . ?
C61 H61A 0.990 . ?
C61 H61B 0.990 . ?
C62 C63 1.412(16) . ?
C62 C67 1.395(15) . ?
C62 C68 1.473(16) . ?
C63 H63 0.950 . ?
C63 C64 1.320(18) . ?
C64 H64 0.950 . ?
C64 C65 1.403(18) . ?
C65 H65 0.950 . ?
C65 C66 1.369(18) . ?
C66 H66 0.950 . ?
C66 C67 1.396(17) . ?
C67 H67 0.950 . ?
C68 H68A 0.990 . ?
C68 H68B 0.990 . ?

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
C1 Fe1 C2 40.8(4) . . ?
C1 Fe1 C3 70.3(4) . . ?
C1 Fe1 C4 68.9(4) . . ?
C1 Fe1 C5 40.2(4) . . ?
C1 Fe1 C6 114.0(4) . . ?
C1 Fe1 C7 116.9(4) . . ?
C1 Fe1 C8 146.8(4) . . ?
C1 Fe1 C9 172.4(4) . . ?
C1 Fe1 C10 135.4(4) . . ?
C2 Fe1 C3 40.9(4) . . ?
C2 Fe1 C4 67.5(4) . . ?
C2 Fe1 C5 66.6(4) . . ?
C2 Fe1 C6 123.9(4) . . ?
C2 Fe1 C7 152.7(4) . . ?
C2 Fe1 C8 166.3(4) . . ?
C2 Fe1 C9 131.8(4) . . ?
C2 Fe1 C10 113.1(4) . . ?
C3 Fe1 C4 41.1(4) . . ?
C3 Fe1 C5 68.6(4) . . ?
C3 Fe1 C6 152.2(4) . . ?
C3 Fe1 C7 164.3(4) . . ?
C3 Fe1 C8 125.5(4) . . ?
C3 Fe1 C9 104.8(4) . . ?
C3 Fe1 C10 115.6(4) . . ?
C4 Fe1 C5 40.3(4) . . ?
C4 Fe1 C6 166.5(4) . . ?
C4 Fe1 C7 126.1(4) . . ?
C4 Fe1 C8 103.0(4) . . ?
C4 Fe1 C9 111.6(4) . . ?
C4 Fe1 C10 146.0(4) . . ?
C5 Fe1 C6 133.5(4) . . ?
C5 Fe1 C7 107.2(4) . . ?
C5 Fe1 C8 113.0(4) . . ?
C5 Fe1 C9 144.4(4) . . ?
C5 Fe1 C10 173.7(4) . . ?
C6 Fe1 C7 40.4(4) . . ?
C6 Fe1 C8 67.0(4) . . ?
C6 Fe1 C9 67.4(4) . . ?
C6 Fe1 C10 40.9(4) . . ?
C7 Fe1 C8 40.9(4) . . ?
C7 Fe1 C9 69.3(4) . . ?
C7 Fe1 C10 70.1(4) . . ?
C8 Fe1 C9 40.8(4) . . ?
C8 Fe1 C10 68.9(4) . . ?
C9 Fe1 C10 40.7(4) . . ?
N1 Zn1 C1 103.8(4) . . ?
N1 Zn1 C51 134.2(4) . . ?
C1 Zn1 C51 120.2(5) . . ?
N2 Zn2 C7 115.8(4) . . ?
N2 Zn2 C61 127.5(4) . . ?
C7 Zn2 C61 116.6(5) . . ?
N3 Zn3 C3 114.8(4) . . ?
N3 Zn3 C68 127.8(4) . . ?
C3 Zn3 C68 116.8(4) . . ?
N4 Zn4 C10 104.1(4) . . ?
N4 Zn4 C47 135.1(4) . . ?
C10 Zn4 C47 118.5(5) . . ?
N1 Na1 C1 78.1(3) . . ?
N1 Na1 C2 93.0(3) . . ?
N1 Na1 C3 123.1(3) . . ?
N1 Na1 C4 128.4(3) . . ?
N1 Na1 C5 100.8(3) . . ?
N1 Na1 C65 117.4(4) . . ?
N1 Na1 C66 113.7(4) . . ?
N1 Na1 C67 130.4(3) . . ?
C1 Na1 C2 31.1(3) . . ?
C1 Na1 C3 52.3(3) . . ?
C1 Na1 C4 51.0(3) . . ?
C1 Na1 C5 31.1(3) . . ?
C1 Na1 C65 148.6(4) . . ?
C1 Na1 C66 168.0(4) . . ?
C1 Na1 C67 142.0(4) . . ?
C2 Na1 C3 30.2(3) . . ?
C2 Na1 C4 48.5(3) . . ?
C2 Na1 C5 49.1(3) . . ?
C2 Na1 C65 149.6(4) . . ?
C2 Na1 C66 140.9(4) . . ?
C2 Na1 C67 113.1(3) . . ?
C3 Na1 C4 30.1(3) . . ?
C3 Na1 C5 50.3(3) . . ?
C3 Na1 C65 119.4(4) . . ?
C3 Na1 C66 116.4(4) . . ?
C3 Na1 C67 89.9(3) . . ?
C4 Na1 C5 29.8(3) . . ?
C4 Na1 C65 105.2(4) . . ?
C4 Na1 C66 117.5(4) . . ?
C4 Na1 C67 99.1(3) . . ?
C5 Na1 C65 117.9(4) . . ?
C5 Na1 C66 140.5(4) . . ?
C5 Na1 C67 128.3(3) . . ?
C65 Na1 C66 28.1(4) . . ?
C65 Na1 C67 48.7(4) . . ?
C66 Na1 C67 27.9(3) . . ?
N2 Na2 C1 152.1(3) . . ?
N2 Na2 C5 123.6(3) . . ?
N2 Na2 C6 103.0(3) . . ?
N2 Na2 C7 84.0(3) . . ?
C1 Na2 C5 28.9(3) . . ?
C1 Na2 C6 80.4(3) . . ?
C1 Na2 C7 86.4(3) . . ?
C5 Na2 C6 80.9(3) . . ?
C5 Na2 C7 72.4(3) . . ?
C6 Na2 C7 30.0(3) . . ?
N3 Na3 C2 104.0(3) . . ?
N3 Na3 C3 84.3(3) . . ?
N3 Na3 C9 121.1(3) . . ?
N3 Na3 C10 149.1(3) . . ?
C2 Na3 C3 30.9(3) . . ?
C2 Na3 C9 80.5(3) . . ?
C2 Na3 C10 81.1(3) . . ?
C3 Na3 C9 70.6(3) . . ?
C3 Na3 C10 85.9(3) . . ?
C9 Na3 C10 28.7(3) . . ?
N4 Na4 C6 95.6(3) . . ?
N4 Na4 C7 124.7(3) . . ?
N4 Na4 C8 125.9(3) . . ?
N4 Na4 C9 97.9(3) . . ?
N4 Na4 C10 77.7(3) . . ?
N4 Na4 C45 49.3(3) . . ?
N4 Na4 C57 132.0(4) . . ?
N4 Na4 C58 112.3(4) . . ?
N4 Na4 C59 114.2(4) . . ?
N4 Na4 C60 133.4(4) . . ?
C6 Na4 C7 29.3(3) . . ?
C6 Na4 C8 47.3(3) . . ?
C6 Na4 C9 49.3(3) . . ?
C6 Na4 C10 31.1(3) . . ?
C6 Na4 C45 84.0(3) . . ?
C6 Na4 C57 130.0(4) . . ?
C6 Na4 C58 151.2(4) . . ?
C6 Na4 C59 132.6(5) . . ?
C6 Na4 C60 107.6(4) . . ?
C7 Na4 C8 29.1(3) . . ?
C7 Na4 C9 49.8(3) . . ?
C7 Na4 C10 51.3(3) . . ?
C7 Na4 C45 105.8(3) . . ?
C7 Na4 C57 101.1(4) . . ?
C7 Na4 C58 122.9(4) . . ?
C7 Na4 C59 112.9(4) . . ?
C7 Na4 C60 87.0(4) . . ?
C8 Na4 C9 29.5(3) . . ?
C8 Na4 C10 50.0(3) . . ?
C8 Na4 C45 131.2(3) . . ?
C8 Na4 C57 86.6(4) . . ?
C8 Na4 C58 114.1(4) . . ?
C8 Na4 C59 119.9(4) . . ?
C8 Na4 C60 98.7(4) . . ?
C9 Na4 C10 31.3(3) . . ?
C9 Na4 C45 122.6(3) . . ?
C9 Na4 C57 101.7(4) . . ?
C9 Na4 C58 128.5(4) . . ?
C9 Na4 C59 146.0(4) . . ?
C9 Na4 C60 128.0(4) . . ?
C10 Na4 C45 91.3(3) . . ?
C10 Na4 C57 132.8(4) . . ?
C10 Na4 C58 159.8(5) . . ?
C10 Na4 C59 163.4(5) . . ?
C10 Na4 C60 137.5(4) . . ?
C45 Na4 C57 135.7(4) . . ?
C45 Na4 C58 108.6(4) . . ?
C45 Na4 C59 88.6(4) . . ?
C45 Na4 C60 92.9(3) . . ?
C57 Na4 C58 28.0(4) . . ?
C57 Na4 C59 48.2(4) . . ?
C57 Na4 C60 53.9(4) . . ?
C58 Na4 C59 28.3(4) . . ?
C58 Na4 C60 47.7(4) . . ?
C59 Na4 C60 26.0(4) . . ?
Zn1 N1 Na1 92.6(3) . . ?
Zn1 N1 C11 113.4(7) . . ?
Zn1 N1 C15 114.2(7) . . ?
Na1 N1 C11 108.6(7) . . ?
Na1 N1 C15 108.6(7) . . ?
C11 N1 C15 116.5(9) . . ?
Zn2 N2 Na2 83.5(3) . . ?
Zn2 N2 C20 111.3(6) . . ?
Zn2 N2 C24 110.8(7) . . ?
Na2 N2 C20 112.5(7) . . ?
Na2 N2 C24 117.2(6) . . ?
C20 N2 C24 116.8(9) . . ?
Zn3 N3 Na3 84.0(3) . . ?
Zn3 N3 C29 111.1(6) . . ?
Zn3 N3 C33 111.3(7) . . ?
Na3 N3 C29 111.9(7) . . ?
Na3 N3 C33 118.2(6) . . ?
C29 N3 C33 116.0(8) . . ?
Zn4 N4 Na4 91.0(3) . . ?
Zn4 N4 C38 111.8(7) . . ?
Zn4 N4 C42 113.2(7) . . ?
Na4 N4 C38 111.4(7) . . ?
Na4 N4 C42 108.8(7) . . ?
C38 N4 C42 117.5(9) . . ?
Fe1 C1 Zn1 153.1(5) . . ?
Fe1 C1 Na1 118.7(5) . . ?
Fe1 C1 Na2 79.3(3) . . ?
Fe1 C1 C2 67.1(6) . . ?
Fe1 C1 C5 67.4(6) . . ?
Zn1 C1 Na1 84.9(4) . . ?
Zn1 C1 Na2 86.5(4) . . ?
Zn1 C1 C2 110.0(7) . . ?
Zn1 C1 C5 136.3(8) . . ?
Na1 C1 Na2 148.1(5) . . ?
Na1 C1 C2 77.2(6) . . ?
Na1 C1 C5 74.3(6) . . ?
Na2 C1 C2 134.4(7) . . ?
Na2 C1 C5 91.4(7) . . ?
C2 C1 C5 102.4(9) . . ?
Fe1 C2 Na1 118.3(4) . . ?
Fe1 C2 Na3 75.7(3) . . ?
Fe1 C2 C1 72.1(6) . . ?
Fe1 C2 H2 123.9 . . ?
Fe1 C2 C3 72.4(6) . . ?
Na1 C2 Na3 141.7(4) . . ?
Na1 C2 C1 71.7(6) . . ?
Na1 C2 H2 117.6 . . ?
Na1 C2 C3 78.9(6) . . ?
Na3 C2 C1 143.1(7) . . ?
Na3 C2 H2 63.4 . . ?
Na3 C2 C3 71.8(5) . . ?
C1 C2 H2 123.1 . . ?
C1 C2 C3 113.9(8) . . ?
H2 C2 C3 123.1 . . ?
Fe1 C3 Zn3 141.7(5) . . ?
Fe1 C3 Na1 111.3(4) . . ?
Fe1 C3 Na3 76.2(3) . . ?
Fe1 C3 C2 66.6(5) . . ?
Fe1 C3 C4 66.7(5) . . ?
Zn3 C3 Na1 106.9(4) . . ?
Zn3 C3 Na3 75.6(3) . . ?
Zn3 C3 C2 129.8(7) . . ?
Zn3 C3 C4 125.9(7) . . ?
Na1 C3 Na3 139.7(4) . . ?
Na1 C3 C2 70.9(5) . . ?
Na1 C3 C4 72.8(5) . . ?
Na3 C3 C2 77.2(5) . . ?
Na3 C3 C4 139.2(7) . . ?
C2 C3 C4 102.0(8) . . ?
Fe1 C4 Na1 116.2(4) . . ?
Fe1 C4 C3 72.2(5) . . ?
Fe1 C4 H4 124.4 . . ?
Fe1 C4 C5 69.8(6) . . ?
Na1 C4 C3 77.1(6) . . ?
Na1 C4 H4 119.1 . . ?
Na1 C4 C5 70.3(6) . . ?
C3 C4 H4 125.1 . . ?
C3 C4 C5 109.7(8) . . ?
H4 C4 C5 125.1 . . ?
Fe1 C5 Na1 121.5(5) . . ?
Fe1 C5 Na2 71.0(3) . . ?
Fe1 C5 C1 72.4(6) . . ?
Fe1 C5 C4 69.9(6) . . ?
Fe1 C5 H5 125.3 . . ?
Na1 C5 Na2 126.5(4) . . ?
Na1 C5 C1 74.6(6) . . ?
Na1 C5 C4 79.9(6) . . ?
Na1 C5 H5 113.2 . . ?
Na2 C5 C1 59.7(6) . . ?
Na2 C5 C4 140.5(7) . . ?
Na2 C5 H5 76.2 . . ?
C1 C5 C4 111.9(9) . . ?
C1 C5 H5 124.1 . . ?
C4 C5 H5 124.1 . . ?
Fe1 C6 Na2 73.3(3) . . ?
Fe1 C6 Na4 118.2(4) . . ?
Fe1 C6 H6 125.0 . . ?
Fe1 C6 C7 72.0(6) . . ?
Fe1 C6 C10 71.4(6) . . ?
Na2 C6 Na4 143.3(4) . . ?
Na2 C6 H6 67.2 . . ?
Na2 C6 C7 69.4(6) . . ?
Na2 C6 C10 141.0(7) . . ?
Na4 C6 H6 116.4 . . ?
Na4 C6 C7 81.1(6) . . ?
Na4 C6 C10 70.5(5) . . ?
H6 C6 C7 123.3 . . ?
H6 C6 C10 123.3 . . ?
C7 C6 C10 113.5(9) . . ?
Fe1 C7 Zn2 141.6(5) . . ?
Fe1 C7 Na2 75.9(3) . . ?
Fe1 C7 Na4 110.4(4) . . ?
Fe1 C7 C6 67.7(6) . . ?
Fe1 C7 C8 66.1(6) . . ?
Zn2 C7 Na2 75.4(3) . . ?
Zn2 C7 Na4 107.9(4) . . ?
Zn2 C7 C6 130.8(8) . . ?
Zn2 C7 C8 124.5(7) . . ?
Na2 C7 Na4 143.2(4) . . ?
Na2 C7 C6 80.7(6) . . ?
Na2 C7 C8 136.6(7) . . ?
Na4 C7 C6 69.6(6) . . ?
Na4 C7 C8 72.9(6) . . ?
C6 C7 C8 102.4(9) . . ?
Fe1 C8 Na4 116.0(4) . . ?
Fe1 C8 C7 73.0(6) . . ?
Fe1 C8 H8 123.6 . . ?
Fe1 C8 C9 70.7(6) . . ?
Na4 C8 C7 78.0(6) . . ?
Na4 C8 H8 120.0 . . ?
Na4 C8 C9 69.2(6) . . ?
C7 C8 H8 124.3 . . ?
C7 C8 C9 111.4(9) . . ?
H8 C8 C9 124.3 . . ?
Fe1 C9 Na3 69.9(3) . . ?
Fe1 C9 Na4 121.7(5) . . ?
Fe1 C9 C8 68.5(6) . . ?
Fe1 C9 H9 125.8 . . ?
Fe1 C9 C10 71.8(6) . . ?
Na3 C9 Na4 123.3(4) . . ?
Na3 C9 C8 138.4(7) . . ?
Na3 C9 H9 79.2 . . ?
Na3 C9 C10 57.9(5) . . ?
Na4 C9 C8 81.3(6) . . ?
Na4 C9 H9 112.4 . . ?
Na4 C9 C10 73.1(6) . . ?
C8 C9 H9 125.4 . . ?
C8 C9 C10 109.2(9) . . ?
H9 C9 C10 125.4 . . ?
Fe1 C10 Zn4 152.4(5) . . ?
Fe1 C10 Na3 79.6(3) . . ?
Fe1 C10 Na4 120.7(4) . . ?
Fe1 C10 C6 67.7(6) . . ?
Fe1 C10 C9 67.5(6) . . ?
Zn4 C10 Na3 83.0(3) . . ?
Zn4 C10 Na4 84.6(3) . . ?
Zn4 C10 C6 111.5(7) . . ?
Zn4 C10 C9 135.2(8) . . ?
Na3 C10 Na4 148.5(5) . . ?
Na3 C10 C6 133.1(7) . . ?
Na3 C10 C9 93.4(6) . . ?
Na4 C10 C6 78.4(6) . . ?
Na4 C10 C9 75.5(6) . . ?
C6 C10 C9 103.4(8) . . ?
N1 C11 C12 110.9(10) . . ?
N1 C11 C16 115.7(10) . . ?
N1 C11 C17 108.6(9) . . ?
C12 C11 C16 107.1(10) . . ?
C12 C11 C17 107.8(11) . . ?
C16 C11 C17 106.4(10) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.4(12) . . ?
H12A C12 H12B 107.7 . . ?
H12A C12 C13 108.9 . . ?
H12B C12 C13 108.9 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C12 C13 C14 110.4(11) . . ?
H13A C13 H13B 108.1 . . ?
H13A C13 C14 109.6 . . ?
H13B C13 C14 109.6 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.7(11) . . ?
H14A C14 H14B 107.8 . . ?
H14A C14 C15 109.1 . . ?
H14B C14 C15 109.1 . . ?
N1 C15 C14 111.4(11) . . ?
N1 C15 C18 114.9(10) . . ?
N1 C15 C19 106.5(10) . . ?
C14 C15 C18 109.5(11) . . ?
C14 C15 C19 108.8(11) . . ?
C18 C15 C19 105.4(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 110.4(9) . . ?
N2 C20 C25 113.5(9) . . ?
N2 C20 C26 107.6(9) . . ?
C21 C20 C25 109.9(10) . . ?
C21 C20 C26 109.4(10) . . ?
C25 C20 C26 105.9(10) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C20 C21 C22 113.2(10) . . ?
H21A C21 H21B 107.8 . . ?
H21A C21 C22 108.9 . . ?
H21B C21 C22 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(10) . . ?
H22A C22 H22B 108.1 . . ?
H22A C22 C23 109.5 . . ?
H22B C22 C23 109.5 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.6(10) . . ?
H23A C23 H23B 108.0 . . ?
H23A C23 C24 109.3 . . ?
H23B C23 C24 109.3 . . ?
N2 C24 C23 112.5(9) . . ?
N2 C24 C27 112.9(9) . . ?
N2 C24 C28 108.2(9) . . ?
C23 C24 C27 108.4(9) . . ?
C23 C24 C28 108.5(9) . . ?
C27 C24 C28 106.0(9) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 113.3(9) . . ?
N3 C29 C34 107.6(9) . . ?
N3 C29 C35 112.8(9) . . ?
C30 C29 C34 108.8(9) . . ?
C30 C29 C35 110.5(10) . . ?
C34 C29 C35 103.3(10) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.4(10) . . ?
H30A C30 H30B 108.0 . . ?
H30A C30 C31 109.3 . . ?
H30B C30 C31 109.3 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.2(10) . . ?
H31A C31 H31B 108.1 . . ?
H31A C31 C32 109.6 . . ?
H31B C31 C32 109.6 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.8(10) . . ?
H32A C32 H32B 107.8 . . ?
H32A C32 C33 109.0 . . ?
H32B C32 C33 109.0 . . ?
N3 C33 C32 112.3(8) . . ?
N3 C33 C36 108.8(9) . . ?
N3 C33 C37 112.4(9) . . ?
C32 C33 C36 109.3(10) . . ?
C32 C33 C37 107.1(9) . . ?
C36 C33 C37 106.8(9) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 110.7(11) . . ?
N4 C38 C43 108.6(10) . . ?
N4 C38 C44 115.4(10) . . ?
C39 C38 C43 108.1(12) . . ?
C39 C38 C44 107.9(11) . . ?
C43 C38 C44 105.9(11) . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 113.8(13) . . ?
H39A C39 H39B 107.7 . . ?
H39A C39 C40 108.8 . . ?
H39B C39 C40 108.8 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 110.0(12) . . ?
H40A C40 H40B 108.2 . . ?
H40A C40 C41 109.7 . . ?
H40B C40 C41 109.7 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.3(11) . . ?
H41A C41 H41B 107.9 . . ?
H41A C41 C42 109.1 . . ?
H41B C41 C42 109.1 . . ?
N4 C42 C41 110.2(10) . . ?
N4 C42 C45 106.8(9) . . ?
N4 C42 C46 116.2(10) . . ?
C41 C42 C45 108.8(10) . . ?
C41 C42 C46 107.6(10) . . ?
C45 C42 C46 107.1(10) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Na4 C45 C42 81.7(6) . . ?
Na4 C45 H45A 155.9 . . ?
Na4 C45 H45B 46.6 . . ?
Na4 C45 H45C 85.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Zn4 C47 C48 114.6(9) . . ?
Zn4 C47 C49 109.8(8) . . ?
Zn4 C47 C50 111.3(8) . . ?
C48 C47 C49 108.5(10) . . ?
C48 C47 C50 104.4(12) . . ?
C49 C47 C50 107.8(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Zn1 C51 C52 113.2(9) . . ?
Zn1 C51 C53 112.8(8) . . ?
Zn1 C51 C54 108.5(8) . . ?
C52 C51 C53 103.9(12) . . ?
C52 C51 C54 109.6(10) . . ?
C53 C51 C54 108.5(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 116.3(12) . . ?
C56 C55 C61 121.0(12) . . ?
C60 C55 C61 122.6(12) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(12) . . ?
H56 C56 C57 119.6 . . ?
Na4 C57 C56 86.3(7) . . ?
Na4 C57 H57 113.3 . . ?
Na4 C57 C58 71.3(7) . . ?
C56 C57 H57 119.0 . . ?
C56 C57 C58 122.1(14) . . ?
H57 C57 C58 119.0 . . ?
Na4 C58 C57 80.7(7) . . ?
Na4 C58 H58 109.2 . . ?
Na4 C58 C59 79.6(7) . . ?
C57 C58 H58 121.4 . . ?
C57 C58 C59 117.2(14) . . ?
H58 C58 C59 121.4 . . ?
Na4 C59 C58 72.1(7) . . ?
Na4 C59 H59 113.0 . . ?
Na4 C59 C60 85.4(8) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(14) . . ?
H59 C59 C60 119.6 . . ?
Na4 C60 C55 83.8(7) . . ?
Na4 C60 C59 68.5(8) . . ?
Na4 C60 H60 119.7 . . ?
C55 C60 C59 122.8(14) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
Zn2 C61 C55 108.4(8) . . ?
Zn2 C61 H61A 110.0 . . ?
Zn2 C61 H61B 110.0 . . ?
C55 C61 H61A 110.0 . . ?
C55 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C63 C62 C67 114.7(11) . . ?
C63 C62 C68 124.0(11) . . ?
C67 C62 C68 121.1(11) . . ?
C62 C63 H63 117.9 . . ?
C62 C63 C64 124.1(12) . . ?
H63 C63 C64 117.9 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(12) . . ?
H64 C64 C65 119.8 . . ?
Na1 C65 C64 88.5(7) . . ?
Na1 C65 H65 108.9 . . ?
Na1 C65 C66 72.0(7) . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 118.0(13) . . ?
H65 C65 C66 121.0 . . ?
Na1 C66 C65 79.8(8) . . ?
Na1 C66 H66 106.3 . . ?
Na1 C66 C67 84.2(7) . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.8(12) . . ?
H66 C66 C67 119.6 . . ?
Na1 C67 C62 88.5(7) . . ?
Na1 C67 C66 67.9(7) . . ?
Na1 C67 H67 114.4 . . ?
C62 C67 C66 121.6(11) . . ?
C62 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
Zn3 C68 C62 108.8(7) . . ?
Zn3 C68 H68A 109.9 . . ?
Zn3 C68 H68B 109.9 . . ?
C62 C68 H68A 109.9 . . ?
C62 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 Na1 129.1(3) . . . . ?
Fe1 C1 C2 Na3 -30.6(9) . . . . ?
Fe1 C1 C2 C3 60.7(7) . . . . ?
Zn1 C1 C2 Fe1 151.2(6) . . . . ?
Zn1 C1 C2 Na1 -79.7(5) . . . . ?
Zn1 C1 C2 Na3 120.6(9) . . . . ?
Zn1 C1 C2 C3 -148.1(7) . . . . ?
Na1 C1 C2 Fe1 -129.1(3) . . . . ?
Na1 C1 C2 Na3 -159.7(10) . . . . ?
Na1 C1 C2 C3 -68.4(8) . . . . ?
Na2 C1 C2 Fe1 45.9(8) . . . . ?
Na2 C1 C2 Na1 175.0(9) . . . . ?
Na2 C1 C2 Na3 15.3(17) . . . . ?
Na2 C1 C2 C3 106.6(10) . . . . ?
C5 C1 C2 Fe1 -58.6(7) . . . . ?
C5 C1 C2 Na1 70.5(7) . . . . ?
C5 C1 C2 Na3 -89.2(12) . . . . ?
C5 C1 C2 C3 2.0(12) . . . . ?
Fe1 C2 C3 Zn3 -138.9(8) . . . . ?
Fe1 C2 C3 Na1 124.7(3) . . . . ?
Fe1 C2 C3 Na3 -80.3(2) . . . . ?
Fe1 C2 C3 C4 57.9(6) . . . . ?
Na1 C2 C3 Fe1 -124.7(3) . . . . ?
Na1 C2 C3 Zn3 96.5(8) . . . . ?
Na1 C2 C3 Na3 155.0(3) . . . . ?
Na1 C2 C3 C4 -66.8(6) . . . . ?
Na3 C2 C3 Fe1 80.3(2) . . . . ?
Na3 C2 C3 Zn3 -58.5(7) . . . . ?
Na3 C2 C3 Na1 -155.0(3) . . . . ?
Na3 C2 C3 C4 138.2(7) . . . . ?
C1 C2 C3 Fe1 -60.5(8) . . . . ?
C1 C2 C3 Zn3 160.6(8) . . . . ?
C1 C2 C3 Na1 64.2(7) . . . . ?
C1 C2 C3 Na3 -140.8(8) . . . . ?
C1 C2 C3 C4 -2.6(11) . . . . ?
Fe1 C3 C4 Na1 123.3(3) . . . . ?
Fe1 C3 C4 C5 60.0(7) . . . . ?
Zn3 C3 C4 Fe1 138.0(7) . . . . ?
Zn3 C3 C4 Na1 -98.7(7) . . . . ?
Zn3 C3 C4 C5 -162.0(7) . . . . ?
Na1 C3 C4 Fe1 -123.3(3) . . . . ?
Na1 C3 C4 C5 -63.3(7) . . . . ?
Na3 C3 C4 Fe1 26.4(9) . . . . ?
Na3 C3 C4 Na1 149.7(9) . . . . ?
Na3 C3 C4 C5 86.4(12) . . . . ?
C2 C3 C4 Fe1 -57.8(6) . . . . ?
C2 C3 C4 Na1 65.4(6) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
Fe1 C4 C5 Na1 129.1(3) . . . . ?
Fe1 C4 C5 Na2 -8.1(9) . . . . ?
Fe1 C4 C5 C1 60.4(8) . . . . ?
Na1 C4 C5 Fe1 -129.1(3) . . . . ?
Na1 C4 C5 Na2 -137.2(10) . . . . ?
Na1 C4 C5 C1 -68.7(8) . . . . ?
C3 C4 C5 Fe1 -61.4(7) . . . . ?
C3 C4 C5 Na1 67.7(7) . . . . ?
C3 C4 C5 Na2 -69.6(13) . . . . ?
C3 C4 C5 C1 -1.1(12) . . . . ?
Fe1 C1 C5 Na1 -131.1(4) . . . . ?
Fe1 C1 C5 Na2 77.8(3) . . . . ?
Fe1 C1 C5 C4 -58.9(7) . . . . ?
Zn1 C1 C5 Fe1 -164.2(11) . . . . ?
Zn1 C1 C5 Na1 64.7(10) . . . . ?
Zn1 C1 C5 Na2 -86.4(11) . . . . ?
Zn1 C1 C5 C4 136.9(10) . . . . ?
Na1 C1 C5 Fe1 131.1(4) . . . . ?
Na1 C1 C5 Na2 -151.1(4) . . . . ?
Na1 C1 C5 C4 72.1(8) . . . . ?
Na2 C1 C5 Fe1 -77.8(3) . . . . ?
Na2 C1 C5 Na1 151.1(4) . . . . ?
Na2 C1 C5 C4 -136.7(8) . . . . ?
C2 C1 C5 Fe1 58.4(7) . . . . ?
C2 C1 C5 Na1 -72.7(7) . . . . ?
C2 C1 C5 Na2 136.2(8) . . . . ?
C2 C1 C5 C4 -0.5(11) . . . . ?
Fe1 C6 C7 Zn2 -139.9(9) . . . . ?
Fe1 C6 C7 Na2 -78.5(3) . . . . ?
Fe1 C6 C7 Na4 123.6(3) . . . . ?
Fe1 C6 C7 C8 57.4(7) . . . . ?
Na2 C6 C7 Fe1 78.5(3) . . . . ?
Na2 C6 C7 Zn2 -61.4(8) . . . . ?
Na2 C6 C7 Na4 -157.9(3) . . . . ?
Na2 C6 C7 C8 135.8(8) . . . . ?
Na4 C6 C7 Fe1 -123.6(3) . . . . ?
Na4 C6 C7 Zn2 96.5(8) . . . . ?
Na4 C6 C7 Na2 157.9(3) . . . . ?
Na4 C6 C7 C8 -66.3(7) . . . . ?
C10 C6 C7 Fe1 -59.5(8) . . . . ?
C10 C6 C7 Zn2 160.6(8) . . . . ?
C10 C6 C7 Na2 -137.9(8) . . . . ?
C10 C6 C7 Na4 64.2(7) . . . . ?
C10 C6 C7 C8 -2.1(12) . . . . ?
Fe1 C7 C8 Na4 122.3(3) . . . . ?
Fe1 C7 C8 C9 60.6(8) . . . . ?
Zn2 C7 C8 Fe1 137.4(8) . . . . ?
Zn2 C7 C8 Na4 -100.3(7) . . . . ?
Zn2 C7 C8 C9 -162.0(8) . . . . ?
Na2 C7 C8 Fe1 31.1(9) . . . . ?
Na2 C7 C8 Na4 153.4(9) . . . . ?
Na2 C7 C8 C9 91.6(12) . . . . ?
Na4 C7 C8 Fe1 -122.3(3) . . . . ?
Na4 C7 C8 C9 -61.7(8) . . . . ?
C6 C7 C8 Fe1 -58.4(7) . . . . ?
C6 C7 C8 Na4 63.9(7) . . . . ?
C6 C7 C8 C9 2.1(12) . . . . ?
Fe1 C8 C9 Na3 -2.5(9) . . . . ?
Fe1 C8 C9 Na4 129.1(4) . . . . ?
Fe1 C8 C9 C10 60.5(7) . . . . ?
Na4 C8 C9 Fe1 -129.1(4) . . . . ?
Na4 C8 C9 Na3 -131.6(10) . . . . ?
Na4 C8 C9 C10 -68.6(7) . . . . ?
C7 C8 C9 Fe1 -62.0(8) . . . . ?
C7 C8 C9 Na3 -64.5(14) . . . . ?
C7 C8 C9 Na4 67.2(8) . . . . ?
C7 C8 C9 C10 -1.5(13) . . . . ?
Fe1 C9 C10 Zn4 -160.7(10) . . . . ?
Fe1 C9 C10 Na3 -77.2(3) . . . . ?
Fe1 C9 C10 Na4 132.7(4) . . . . ?
Fe1 C9 C10 C6 58.6(7) . . . . ?
Na3 C9 C10 Fe1 77.2(3) . . . . ?
Na3 C9 C10 Zn4 -83.5(9) . . . . ?
Na3 C9 C10 Na4 -150.1(4) . . . . ?
Na3 C9 C10 C6 135.9(8) . . . . ?
Na4 C9 C10 Fe1 -132.7(4) . . . . ?
Na4 C9 C10 Zn4 66.6(9) . . . . ?
Na4 C9 C10 Na3 150.1(4) . . . . ?
Na4 C9 C10 C6 -74.0(7) . . . . ?
C8 C9 C10 Fe1 -58.5(8) . . . . ?
C8 C9 C10 Zn4 140.8(9) . . . . ?
C8 C9 C10 Na3 -135.7(8) . . . . ?
C8 C9 C10 Na4 74.2(8) . . . . ?
C8 C9 C10 C6 0.1(11) . . . . ?
Fe1 C6 C10 Zn4 150.2(6) . . . . ?
Fe1 C6 C10 Na3 49.3(8) . . . . ?
Fe1 C6 C10 Na4 -130.4(3) . . . . ?
Fe1 C6 C10 C9 -58.5(7) . . . . ?
Na2 C6 C10 Fe1 -26.0(9) . . . . ?
Na2 C6 C10 Zn4 124.2(8) . . . . ?
Na2 C6 C10 Na3 23.4(16) . . . . ?
Na2 C6 C10 Na4 -156.4(9) . . . . ?
Na2 C6 C10 C9 -84.5(12) . . . . ?
Na4 C6 C10 Fe1 130.4(3) . . . . ?
Na4 C6 C10 Zn4 -79.4(5) . . . . ?
Na4 C6 C10 Na3 179.7(8) . . . . ?
Na4 C6 C10 C9 71.9(7) . . . . ?
C7 C6 C10 Fe1 59.8(8) . . . . ?
C7 C6 C10 Zn4 -150.0(7) . . . . ?
C7 C6 C10 Na3 109.2(10) . . . . ?
C7 C6 C10 Na4 -70.6(8) . . . . ?
C7 C6 C10 C9 1.3(12) . . . . ?
Zn1 N1 C11 C12 174.9(8) . . . . ?
Zn1 N1 C11 C16 -62.9(11) . . . . ?
Zn1 N1 C11 C17 56.6(10) . . . . ?
Na1 N1 C11 C12 73.4(10) . . . . ?
Na1 N1 C11 C16 -164.4(8) . . . . ?
Na1 N1 C11 C17 -44.9(10) . . . . ?
C15 N1 C11 C12 -49.5(13) . . . . ?
C15 N1 C11 C16 72.7(13) . . . . ?
C15 N1 C11 C17 -167.8(10) . . . . ?
N1 C11 C12 C13 50.5(13) . . . . ?
C16 C11 C12 C13 -76.6(13) . . . . ?
C17 C11 C12 C13 169.2(10) . . . . ?
C11 C12 C13 C14 -53.2(15) . . . . ?
C12 C13 C14 C15 53.7(16) . . . . ?
Zn1 N1 C15 C14 -174.1(8) . . . . ?
Zn1 N1 C15 C18 60.7(12) . . . . ?
Zn1 N1 C15 C19 -55.6(11) . . . . ?
Na1 N1 C15 C14 -72.4(10) . . . . ?
Na1 N1 C15 C18 162.4(9) . . . . ?
Na1 N1 C15 C19 46.2(11) . . . . ?
C11 N1 C15 C14 50.6(13) . . . . ?
C11 N1 C15 C18 -74.6(14) . . . . ?
C11 N1 C15 C19 169.1(10) . . . . ?
C13 C14 C15 N1 -51.6(15) . . . . ?
C13 C14 C15 C18 76.5(15) . . . . ?
C13 C14 C15 C19 -168.8(11) . . . . ?
Zn2 N2 C20 C21 79.4(10) . . . . ?
Zn2 N2 C20 C25 -156.8(8) . . . . ?
Zn2 N2 C20 C26 -40.0(10) . . . . ?
Na2 N2 C20 C21 171.1(7) . . . . ?
Na2 N2 C20 C25 -65.0(11) . . . . ?
Na2 N2 C20 C26 51.8(10) . . . . ?
C24 N2 C20 C21 -49.2(12) . . . . ?
C24 N2 C20 C25 74.7(12) . . . . ?
C24 N2 C20 C26 -168.5(9) . . . . ?
N2 C20 C21 C22 51.4(13) . . . . ?
C25 C20 C21 C22 -74.5(12) . . . . ?
C26 C20 C21 C22 169.6(10) . . . . ?
C20 C21 C22 C23 -54.9(13) . . . . ?
C21 C22 C23 C24 53.6(13) . . . . ?
Zn2 N2 C24 C23 -79.0(10) . . . . ?
Zn2 N2 C24 C27 157.9(7) . . . . ?
Zn2 N2 C24 C28 40.9(9) . . . . ?
Na2 N2 C24 C23 -172.4(7) . . . . ?
Na2 N2 C24 C27 64.5(10) . . . . ?
Na2 N2 C24 C28 -52.5(10) . . . . ?
C20 N2 C24 C23 49.8(12) . . . . ?
C20 N2 C24 C27 -73.3(11) . . . . ?
C20 N2 C24 C28 169.7(9) . . . . ?
C22 C23 C24 N2 -50.6(13) . . . . ?
C22 C23 C24 C27 75.0(12) . . . . ?
C22 C23 C24 C28 -170.3(9) . . . . ?
Zn3 N3 C29 C30 80.9(9) . . . . ?
Zn3 N3 C29 C34 -39.4(10) . . . . ?
Zn3 N3 C29 C35 -152.7(8) . . . . ?
Na3 N3 C29 C30 172.8(7) . . . . ?
Na3 N3 C29 C34 52.5(9) . . . . ?
Na3 N3 C29 C35 -60.7(10) . . . . ?
C33 N3 C29 C30 -47.5(12) . . . . ?
C33 N3 C29 C34 -167.8(9) . . . . ?
C33 N3 C29 C35 79.0(12) . . . . ?
N3 C29 C30 C31 51.6(12) . . . . ?
C34 C29 C30 C31 171.3(10) . . . . ?
C35 C29 C30 C31 -76.0(12) . . . . ?
C29 C30 C31 C32 -55.3(13) . . . . ?
C30 C31 C32 C33 55.1(13) . . . . ?
Zn3 N3 C33 C32 -82.2(10) . . . . ?
Zn3 N3 C33 C36 38.9(10) . . . . ?
Zn3 N3 C33 C37 156.9(8) . . . . ?
Na3 N3 C33 C32 -176.9(7) . . . . ?
Na3 N3 C33 C36 -55.8(10) . . . . ?
Na3 N3 C33 C37 62.3(11) . . . . ?
C29 N3 C33 C32 46.0(12) . . . . ?
C29 N3 C33 C36 167.2(9) . . . . ?
C29 N3 C33 C37 -74.8(12) . . . . ?
C31 C32 C33 N3 -49.8(12) . . . . ?
C31 C32 C33 C36 -170.7(9) . . . . ?
C31 C32 C33 C37 74.0(11) . . . . ?
Zn4 N4 C38 C39 -177.5(9) . . . . ?
Zn4 N4 C38 C43 -59.0(11) . . . . ?
Zn4 N4 C38 C44 59.7(12) . . . . ?
Na4 N4 C38 C39 -77.3(11) . . . . ?
Na4 N4 C38 C43 41.2(11) . . . . ?
Na4 N4 C38 C44 159.8(9) . . . . ?
C42 N4 C38 C39 49.2(14) . . . . ?
C42 N4 C38 C43 167.7(10) . . . . ?
C42 N4 C38 C44 -73.7(14) . . . . ?
N4 C38 C39 C40 -51.3(15) . . . . ?
C43 C38 C39 C40 -170.1(11) . . . . ?
C44 C38 C39 C40 75.8(15) . . . . ?
C38 C39 C40 C41 55.1(16) . . . . ?
C39 C40 C41 C42 -54.9(15) . . . . ?
Zn4 N4 C42 C41 177.7(7) . . . . ?
Zn4 N4 C42 C45 59.8(10) . . . . ?
Zn4 N4 C42 C46 -59.6(12) . . . . ?
Na4 N4 C42 C41 78.2(10) . . . . ?
Na4 N4 C42 C45 -39.8(10) . . . . ?
Na4 N4 C42 C46 -159.1(9) . . . . ?
C38 N4 C42 C41 -49.5(13) . . . . ?
C38 N4 C42 C45 -167.5(9) . . . . ?
C38 N4 C42 C46 73.2(13) . . . . ?
C40 C41 C42 N4 51.0(14) . . . . ?
C40 C41 C42 C45 167.7(11) . . . . ?
C40 C41 C42 C46 -76.7(14) . . . . ?
N4 C42 C45 Na4 29.1(7) . . . . ?
C41 C42 C45 Na4 -89.8(8) . . . . ?
C46 C42 C45 Na4 154.2(9) . . . . ?
C60 C55 C56 C57 0.0(17) . . . . ?
C61 C55 C56 C57 177.7(11) . . . . ?
C55 C56 C57 Na4 -65.0(11) . . . . ?
C55 C56 C57 C58 0.3(18) . . . . ?
Na4 C57 C58 C59 73.1(10) . . . . ?
C56 C57 C58 Na4 -73.1(11) . . . . ?
C56 C57 C58 C59 0.0(18) . . . . ?
Na4 C58 C59 C60 73.1(11) . . . . ?
C57 C58 C59 Na4 -73.7(10) . . . . ?
C57 C58 C59 C60 -0.6(18) . . . . ?
Na4 C59 C60 C55 66.9(11) . . . . ?
C58 C59 C60 Na4 -66.0(11) . . . . ?
C58 C59 C60 C55 0.9(19) . . . . ?
C56 C55 C60 Na4 58.9(10) . . . . ?
C56 C55 C60 C59 -0.6(17) . . . . ?
C61 C55 C60 Na4 -118.8(10) . . . . ?
C61 C55 C60 C59 -178.2(11) . . . . ?
C56 C55 C61 Zn2 -93.8(11) . . . . ?
C60 C55 C61 Zn2 83.7(12) . . . . ?
C67 C62 C63 C64 5.3(19) . . . . ?
C68 C62 C63 C64 -179.1(12) . . . . ?
C62 C63 C64 C65 -8(2) . . . . ?
C63 C64 C65 Na1 -63.1(13) . . . . ?
C63 C64 C65 C66 5.6(19) . . . . ?
Na1 C65 C66 C67 77.0(11) . . . . ?
C64 C65 C66 Na1 -78.3(10) . . . . ?
C64 C65 C66 C67 -1.3(18) . . . . ?
C63 C62 C67 Na1 61.9(9) . . . . ?
C63 C62 C67 C66 -0.7(16) . . . . ?
C68 C62 C67 Na1 -113.7(9) . . . . ?
C68 C62 C67 C66 -176.4(10) . . . . ?
Na1 C66 C67 C62 73.5(10) . . . . ?
C65 C66 C67 Na1 -74.5(11) . . . . ?
C65 C66 C67 C62 -1.0(18) . . . . ?
C63 C62 C68 Zn3 -87.0(12) . . . . ?
C67 C62 C68 Zn3 88.3(11) . . . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.119

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

data_rmst01
_database_code_depnum_ccdc_archive 'CCDC 1972644'
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H94 Fe N6 Na2 Zn2, C7 H8'
_chemical_formula_sum            'C55 H102 Fe N6 Na2 Zn2'
_chemical_formula_weight         1079.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
Fe Fe 0.3463 0.8444 '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'
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'

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

_cell_length_a                   12.9797(5)
_cell_length_b                   15.0261(6)
_cell_length_c                   15.9756(8)
_cell_angle_alpha                99.482(4)
_cell_angle_beta                 90.798(4)
_cell_angle_gamma                99.459(3)
_cell_volume                     3028.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.5020
_cell_measurement_theta_min      2.9707
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26552
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   45.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -       19.4192  -37.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   95.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -       19.4192  179.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   86.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -       19.4192   37.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -86.00   -7.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -      -20.3567  138.0000  178.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -82.00  -42.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -      -20.3567  131.0000    1.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -90.00  -40.00   1.0000    7.3400
omega____ theta____ kappa____ phi______ frames
    -      -20.3567  -77.0000   30.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0043110000
_diffrn_orient_matrix_UB_12      -0.0185567000
_diffrn_orient_matrix_UB_13      0.0376495000
_diffrn_orient_matrix_UB_21      0.0044021000
_diffrn_orient_matrix_UB_22      -0.0429039000
_diffrn_orient_matrix_UB_23      -0.0246225000
_diffrn_orient_matrix_UB_31      0.0550984000
_diffrn_orient_matrix_UB_32      0.0131115000
_diffrn_orient_matrix_UB_33      0.0009693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9836
_reflns_number_total             14120
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         14120
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C55 = C55A-C53A
 1.5 with sigma of 0.01
 C14-C13 = C14A-C13A = C33-C32 = C33A-C32A
 1.53 with sigma of 0.01
 C15-N2 = C16-N2 = C14-N2 = C13-N1 = C12-N1 = C11-N1
 1.48 with sigma of 0.01
 C15A-N2A = C16A-N2A = C14A-N2A = C13A-N1A = C12A-N1A = C11A-N1A
 1.48 with sigma of 0.01
 N5-C33 = N5-C34 = N5-C35 = N4-C32 = N4-C31 = N4-C30
 1.48 with sigma of 0.01
 N5-C33A = N5-C34A = N5-C35A = N4-C32A = N4-C31A = N4-C30A
 1.48 with sigma of 0.01
3. Rigid bond restraints
 C49A, C50A, C51A, C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
C55 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.02
N1 \\sim N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C54) = Uanis(C53A)
Uanis(C55) = Uanis(C55A)
Uanis(N1) = Uanis(N1A)
Uanis(N2) = Uanis(N2A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
5. Others
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(H52A)=Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=1-FVAR(1)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(1)
 Sof(N1A)=Sof(N2A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=
 Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(N1)=Sof(N2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 FVAR(2)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C32(H32A,H32B), C33(H33A,H33B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C32A(H32C,H32D), C33A(H33C,H33D), C13A(H13C,H13D), C14A(H14C,
 H14D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C54A(H54A)
6.c Fitted hexagon refined as free rotating group:
 C49(C50,C51,C52,C53,C54), C49A(C50A,C51A,C52A,C53A,C54A)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C15A(H15D,H15E,H15F),
 C16A(H16D,H16E,H16F), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20884(2) 0.20979(2) 0.21341(2) 0.02826(9) Uani 1 1 d . . . . .
Zn2 Zn 0.33414(3) 0.22402(2) 0.58116(2) 0.03517(10) Uani 1 1 d . . . . .
Na1 Na 0.44762(8) 0.22117(8) 0.19146(7) 0.0409(3) Uani 1 1 d . . . . .
Na2 Na 0.11377(9) 0.29447(8) 0.62317(7) 0.0408(3) Uani 1 1 d . . . . .
Fe1 Fe 0.30471(3) 0.37621(3) 0.41197(2) 0.02878(10) Uani 1 1 d . . . . .
N1 N 0.632(3) 0.2060(14) 0.2235(9) 0.0686(13) Uani 0.455(6) 1 d D U P A 1
N2 N 0.5565(15) 0.3294(14) 0.1069(15) 0.0688(14) Uani 0.455(6) 1 d D U P A 1
N3 N 0.28952(17) 0.11116(15) 0.16015(13) 0.0292(5) Uani 1 1 d . . . . .
N4 N -0.0811(2) 0.2679(2) 0.58382(17) 0.0557(8) Uani 1 1 d D . . . .
N5 N 0.0431(2) 0.4299(2) 0.70323(19) 0.0612(8) Uani 1 1 d D . . . .
N6 N 0.2271(2) 0.19396(18) 0.66802(17) 0.0455(7) Uani 1 1 d . . . . .
C1 C 0.3120(2) 0.31188(18) 0.28572(16) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.4023(2) 0.30800(19) 0.33808(17) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.424359 0.253010 0.347211 0.040 Uiso 1 1 calc R . . . .
C3 C 0.4537(2) 0.3975(2) 0.3742(2) 0.0432(8) Uani 1 1 d . . . . .
H3 H 0.514799 0.412323 0.410553 0.052 Uiso 1 1 calc R . . . .
C4 C 0.3973(3) 0.4598(2) 0.3459(2) 0.0463(8) Uani 1 1 d . . . . .
H4 H 0.413385 0.524632 0.359588 0.056 Uiso 1 1 calc R . . . .
C5 C 0.3116(2) 0.4082(2) 0.29283(18) 0.0375(7) Uani 1 1 d . . . . .
H5 H 0.260899 0.434109 0.265809 0.045 Uiso 1 1 calc R . . . .
C6 C 0.2761(2) 0.31516(19) 0.52074(16) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.3102(2) 0.4126(2) 0.54094(18) 0.0402(7) Uani 1 1 d . . . . .
H7 H 0.370100 0.441243 0.576083 0.048 Uiso 1 1 calc R . . . .
C8 C 0.2428(3) 0.4606(2) 0.50157(19) 0.0481(8) Uani 1 1 d . . . . .
H8 H 0.249933 0.525151 0.505422 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1633(2) 0.3945(2) 0.45569(18) 0.0426(8) Uani 1 1 d . . . . .
H9 H 0.106593 0.406229 0.423390 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1839(2) 0.3065(2) 0.46677(17) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.142443 0.249916 0.441898 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6475(12) 0.1944(11) 0.3124(9) 0.087(3) Uani 0.455(6) 1 d D U P A 1
H11A H 0.602651 0.138320 0.322296 0.131 Uiso 0.455(6) 1 calc GR . P A 1
H11B H 0.629061 0.247111 0.350398 0.131 Uiso 0.455(6) 1 calc GR . P A 1
H11C H 0.720799 0.190209 0.323533 0.131 Uiso 0.455(6) 1 calc GR . P A 1
C12 C 0.661(4) 0.127(2) 0.1647(13) 0.086(4) Uani 0.455(6) 1 d D U P A 1
H12A H 0.733418 0.121713 0.176680 0.130 Uiso 0.455(6) 1 calc GR . P A 1
H12B H 0.652453 0.136579 0.105876 0.130 Uiso 0.455(6) 1 calc GR . P A 1
H12C H 0.614650 0.070673 0.172618 0.130 Uiso 0.455(6) 1 calc GR . P A 1
C13 C 0.6896(10) 0.2929(10) 0.2060(7) 0.083(2) Uani 0.455(6) 1 d D U P A 1
H13A H 0.765664 0.293071 0.212073 0.100 Uiso 0.455(6) 1 calc R . P A 1
H13B H 0.672054 0.343803 0.247950 0.100 Uiso 0.455(6) 1 calc R . P A 1
C14 C 0.6629(8) 0.3076(10) 0.1169(7) 0.087(2) Uani 0.455(6) 1 d D U P A 1
H14A H 0.714597 0.358355 0.102364 0.104 Uiso 0.455(6) 1 calc R . P A 1
H14B H 0.668925 0.251666 0.076200 0.104 Uiso 0.455(6) 1 calc R . P A 1
C15 C 0.5460(10) 0.4170(9) 0.1603(9) 0.088(2) Uani 0.455(6) 1 d D U P A 1
H15A H 0.563454 0.414723 0.219696 0.133 Uiso 0.455(6) 1 calc GR . P A 1
H15B H 0.473820 0.427659 0.155165 0.133 Uiso 0.455(6) 1 calc GR . P A 1
H15C H 0.593568 0.466874 0.141541 0.133 Uiso 0.455(6) 1 calc GR . P A 1
C16 C 0.528(2) 0.332(2) 0.0176(16) 0.094(4) Uani 0.455(6) 1 d D U P A 1
H16A H 0.578004 0.378151 -0.003545 0.141 Uiso 0.455(6) 1 calc GR . P A 1
H16B H 0.457547 0.346326 0.013890 0.141 Uiso 0.455(6) 1 calc GR . P A 1
H16C H 0.529737 0.271475 -0.016819 0.141 Uiso 0.455(6) 1 calc GR . P A 1
C17 C 0.2893(2) 0.0926(2) 0.06626(17) 0.0372(7) Uani 1 1 d . . . . .
C18 C 0.2030(3) 0.0146(2) 0.0259(2) 0.0502(9) Uani 1 1 d . . . . .
H18A H 0.134632 0.035565 0.032041 0.060 Uiso 1 1 calc R . . . .
H18B H 0.214449 -0.000644 -0.035617 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1997(3) -0.0701(2) 0.0653(2) 0.0658(11) Uani 1 1 d . . . . .
H19A H 0.265126 -0.095141 0.054739 0.079 Uiso 1 1 calc R . . . .
H19B H 0.140378 -0.117351 0.039640 0.079 Uiso 1 1 calc R . . . .
C20 C 0.1870(3) -0.0454(2) 0.1598(2) 0.0556(9) Uani 1 1 d . . . . .
H20A H 0.186662 -0.100627 0.186198 0.067 Uiso 1 1 calc R . . . .
H20B H 0.118658 -0.025111 0.169506 0.067 Uiso 1 1 calc R . . . .
C21 C 0.2743(2) 0.0307(2) 0.20318(19) 0.0390(7) Uani 1 1 d . . . . .
C22 C 0.2710(3) 0.1800(2) 0.03565(19) 0.0460(8) Uani 1 1 d . . . . .
H22A H 0.201429 0.192569 0.051362 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.275524 0.172104 -0.026235 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.324175 0.231274 0.062176 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.3952(3) 0.0711(3) 0.0313(2) 0.0573(9) Uani 1 1 d . . . . .
H23A H 0.451931 0.119639 0.057170 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.393438 0.067709 -0.030464 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.407062 0.012363 0.045280 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.2398(3) 0.0619(2) 0.29337(19) 0.0486(8) Uani 1 1 d . . . . .
H24A H 0.292576 0.111865 0.322896 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.232108 0.010427 0.324603 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.172746 0.083327 0.290137 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.3754(3) -0.0088(3) 0.2131(3) 0.0681(11) Uani 1 1 d . . . . .
H25A H 0.398006 -0.033073 0.156930 0.102 Uiso 1 1 calc GR . . . .
H25B H 0.362119 -0.058020 0.246877 0.102 Uiso 1 1 calc GR . . . .
H25C H 0.430295 0.039764 0.241927 0.102 Uiso 1 1 calc GR . . . .
C26 C 0.0551(2) 0.2167(2) 0.19361(18) 0.0384(7) Uani 1 1 d . . . . .
C27 C -0.0085(3) 0.1375(3) 0.1328(3) 0.0818(14) Uani 1 1 d . . . . .
H27A H 0.019170 0.135674 0.075858 0.123 Uiso 1 1 calc GR . . . .
H27B H -0.081737 0.145970 0.130707 0.123 Uiso 1 1 calc GR . . . .
H27C H -0.004008 0.079832 0.152536 0.123 Uiso 1 1 calc GR . . . .
C28 C 0.0028(3) 0.2218(3) 0.2777(2) 0.0758(13) Uani 1 1 d . . . . .
H28A H 0.005917 0.165761 0.300761 0.114 Uiso 1 1 calc GR . . . .
H28B H -0.070335 0.228308 0.269393 0.114 Uiso 1 1 calc GR . . . .
H28C H 0.039025 0.274787 0.317543 0.114 Uiso 1 1 calc GR . . . .
C29 C 0.0467(3) 0.3038(3) 0.1599(3) 0.0862(14) Uani 1 1 d . . . . .
H29A H 0.083493 0.356609 0.199508 0.129 Uiso 1 1 calc GR . . . .
H29B H -0.027135 0.309393 0.153937 0.129 Uiso 1 1 calc GR . . . .
H29C H 0.078176 0.301742 0.104347 0.129 Uiso 1 1 calc GR . . . .
C30 C -0.1011(14) 0.2354(6) 0.4930(4) 0.066(3) Uani 0.710(6) 1 d D . P B 1
H30A H -0.175705 0.231008 0.478927 0.100 Uiso 0.710(6) 1 calc GR . P B 1
H30B H -0.080833 0.175014 0.477892 0.100 Uiso 0.710(6) 1 calc GR . P B 1
H30C H -0.060249 0.278495 0.461272 0.100 Uiso 0.710(6) 1 calc GR . P B 1
C31 C -0.1441(6) 0.2081(6) 0.6333(5) 0.083(3) Uani 0.710(6) 1 d D . P B 1
H31A H -0.126281 0.229571 0.693875 0.125 Uiso 0.710(6) 1 calc GR . P B 1
H31B H -0.130113 0.145572 0.617300 0.125 Uiso 0.710(6) 1 calc GR . P B 1
H31C H -0.218301 0.208989 0.622088 0.125 Uiso 0.710(6) 1 calc GR . P B 1
C32 C -0.1036(5) 0.3639(4) 0.6028(4) 0.0659(17) Uani 0.710(6) 1 d D . P B 1
H32A H -0.179613 0.361679 0.593721 0.079 Uiso 0.710(6) 1 calc R . P B 1
H32B H -0.067548 0.399130 0.561358 0.079 Uiso 0.710(6) 1 calc R . P B 1
C33 C -0.0714(4) 0.4148(5) 0.6908(4) 0.0727(18) Uani 0.710(6) 1 d D . P B 1
H33A H -0.096031 0.474489 0.699089 0.087 Uiso 0.710(6) 1 calc R . P B 1
H33B H -0.103964 0.379167 0.733242 0.087 Uiso 0.710(6) 1 calc R . P B 1
C34 C 0.0632(8) 0.4559(5) 0.7971(4) 0.088(3) Uani 0.710(6) 1 d D . P B 1
H34A H 0.029592 0.508629 0.818276 0.131 Uiso 0.710(6) 1 calc GR . P B 1
H34B H 0.138664 0.472058 0.809836 0.131 Uiso 0.710(6) 1 calc GR . P B 1
H34C H 0.034443 0.404230 0.824734 0.131 Uiso 0.710(6) 1 calc GR . P B 1
C35 C 0.0896(7) 0.5111(7) 0.6682(7) 0.068(3) Uani 0.710(6) 1 d D . P B 1
H35A H 0.059994 0.564161 0.695036 0.103 Uiso 0.710(6) 1 calc GR . P B 1
H35B H 0.074361 0.500440 0.606770 0.103 Uiso 0.710(6) 1 calc GR . P B 1
H35C H 0.165449 0.522756 0.679435 0.103 Uiso 0.710(6) 1 calc GR . P B 1
C36 C 0.2623(3) 0.2338(3) 0.7573(2) 0.0558(9) Uani 1 1 d . . . . .
C37 C 0.1694(3) 0.2274(3) 0.8157(3) 0.0716(12) Uani 1 1 d . . . . .
H37A H 0.194897 0.250599 0.875256 0.086 Uiso 1 1 calc R . . . .
H37B H 0.120096 0.266423 0.800425 0.086 Uiso 1 1 calc R . . . .
C38 C 0.1139(4) 0.1314(4) 0.8085(3) 0.0982(17) Uani 1 1 d . . . . .
H38A H 0.052136 0.129725 0.844290 0.118 Uiso 1 1 calc R . . . .
H38B H 0.160904 0.093300 0.829061 0.118 Uiso 1 1 calc R . . . .
C39 C 0.0779(3) 0.0919(3) 0.7134(3) 0.0968(17) Uani 1 1 d . . . . .
H39A H 0.045651 0.026727 0.708870 0.116 Uiso 1 1 calc R . . . .
H39B H 0.024095 0.125430 0.695645 0.116 Uiso 1 1 calc R . . . .
C40 C 0.1707(3) 0.0996(3) 0.6517(3) 0.0666(12) Uani 1 1 d . . . . .
C41 C 0.3506(3) 0.1908(3) 0.7940(3) 0.0838(14) Uani 1 1 d . . . . .
H41A H 0.324504 0.126333 0.796554 0.126 Uiso 1 1 calc GR . . . .
H41B H 0.372397 0.223859 0.851252 0.126 Uiso 1 1 calc GR . . . .
H41C H 0.410457 0.195135 0.757286 0.126 Uiso 1 1 calc GR . . . .
C42 C 0.3070(3) 0.3335(3) 0.7592(2) 0.0726(12) Uani 1 1 d . . . . .
H42A H 0.368597 0.338365 0.724378 0.109 Uiso 1 1 calc GR . . . .
H42B H 0.327257 0.362810 0.817893 0.109 Uiso 1 1 calc GR . . . .
H42C H 0.254270 0.364054 0.736672 0.109 Uiso 1 1 calc GR . . . .
C43 C 0.2361(3) 0.0253(2) 0.6616(3) 0.0797(14) Uani 1 1 d . . . . .
H43A H 0.297212 0.032018 0.626408 0.120 Uiso 1 1 calc GR . . . .
H43B H 0.193558 -0.035220 0.643588 0.120 Uiso 1 1 calc GR . . . .
H43C H 0.259364 0.031817 0.721297 0.120 Uiso 1 1 calc GR . . . .
C44 C 0.1294(4) 0.0816(3) 0.5605(3) 0.0928(17) Uani 1 1 d . . . . .
H44A H 0.091429 0.130482 0.550708 0.139 Uiso 1 1 calc GR . . . .
H44B H 0.082035 0.022670 0.549084 0.139 Uiso 1 1 calc GR . . . .
H44C H 0.187906 0.080059 0.522432 0.139 Uiso 1 1 calc GR . . . .
C45 C 0.4751(2) 0.1843(2) 0.5573(2) 0.0431(8) Uani 1 1 d . . . . .
C46 C 0.5517(3) 0.2670(2) 0.5424(2) 0.0577(9) Uani 1 1 d . . . . .
H46A H 0.521019 0.297107 0.500586 0.087 Uiso 1 1 calc GR . . . .
H46B H 0.616258 0.247473 0.520885 0.087 Uiso 1 1 calc GR . . . .
H46C H 0.567636 0.309956 0.595900 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.4600(3) 0.1148(2) 0.4747(2) 0.0643(11) Uani 1 1 d . . . . .
H47A H 0.413016 0.059385 0.483748 0.097 Uiso 1 1 calc GR . . . .
H47B H 0.527790 0.099067 0.457349 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.429507 0.141307 0.430121 0.097 Uiso 1 1 calc GR . . . .
C48 C 0.5253(3) 0.1394(3) 0.6231(2) 0.0579(10) Uani 1 1 d . . . . .
H48A H 0.540320 0.183050 0.676301 0.087 Uiso 1 1 calc GR . . . .
H48B H 0.590563 0.121352 0.601712 0.087 Uiso 1 1 calc GR . . . .
H48C H 0.477264 0.085163 0.633293 0.087 Uiso 1 1 calc GR . . . .
C30A C -0.097(4) 0.268(2) 0.4924(8) 0.066(3) Uani 0.290(6) 1 d D . P B 2
H30D H -0.171397 0.264906 0.478914 0.100 Uiso 0.290(6) 1 calc GR . P B 2
H30E H -0.072529 0.214734 0.459855 0.100 Uiso 0.290(6) 1 calc GR . P B 2
H30F H -0.057255 0.324162 0.477688 0.100 Uiso 0.290(6) 1 calc GR . P B 2
C31A C -0.1402(17) 0.1768(10) 0.5955(13) 0.083(3) Uani 0.290(6) 1 d D . P B 2
H31D H -0.140250 0.172695 0.656074 0.125 Uiso 0.290(6) 1 calc GR . P B 2
H31E H -0.106620 0.128049 0.564740 0.125 Uiso 0.290(6) 1 calc GR . P B 2
H31F H -0.212308 0.170084 0.573307 0.125 Uiso 0.290(6) 1 calc GR . P B 2
C32A C -0.1302(10) 0.3349(8) 0.6386(9) 0.0659(17) Uani 0.290(6) 1 d D . P B 2
H32C H -0.142974 0.316474 0.694801 0.079 Uiso 0.290(6) 1 calc R . P B 2
H32D H -0.197619 0.341602 0.612635 0.079 Uiso 0.290(6) 1 calc R . P B 2
C33A C -0.0521(9) 0.4239(11) 0.6472(10) 0.0727(18) Uani 0.290(6) 1 d D . P B 2
H33C H -0.029240 0.432513 0.589781 0.087 Uiso 0.290(6) 1 calc R . P B 2
H33D H -0.088680 0.475155 0.669449 0.087 Uiso 0.290(6) 1 calc R . P B 2
C34A C 0.025(3) 0.4184(15) 0.7917(8) 0.088(3) Uani 0.290(6) 1 d D . P B 2
H34D H -0.006800 0.469088 0.820587 0.131 Uiso 0.290(6) 1 calc GR . P B 2
H34E H 0.092128 0.418054 0.820749 0.131 Uiso 0.290(6) 1 calc GR . P B 2
H34F H -0.021485 0.360326 0.792688 0.131 Uiso 0.290(6) 1 calc GR . P B 2
C35A C 0.1198(19) 0.5089(18) 0.688(2) 0.068(3) Uani 0.290(6) 1 d D . P B 2
H35D H 0.098429 0.565684 0.715860 0.103 Uiso 0.290(6) 1 calc GR . P B 2
H35E H 0.123284 0.508999 0.626718 0.103 Uiso 0.290(6) 1 calc GR . P B 2
H35F H 0.188771 0.504460 0.711082 0.103 Uiso 0.290(6) 1 calc GR . P B 2
N1A N 0.633(2) 0.2131(12) 0.2157(8) 0.0686(13) Uani 0.545(6) 1 d D . P A 2
N2A N 0.5440(12) 0.3373(12) 0.1118(13) 0.0688(14) Uani 0.545(6) 1 d D . P A 2
C11A C 0.6636(10) 0.2506(9) 0.3045(7) 0.087(3) Uani 0.545(6) 1 d D . P A 2
H11D H 0.738924 0.252687 0.313440 0.131 Uiso 0.545(6) 1 calc GR . P A 2
H11E H 0.625371 0.211541 0.341242 0.131 Uiso 0.545(6) 1 calc GR . P A 2
H11F H 0.647288 0.312556 0.318421 0.131 Uiso 0.545(6) 1 calc GR . P A 2
C12A C 0.658(3) 0.1195(18) 0.1914(11) 0.086(4) Uani 0.545(6) 1 d D . P A 2
H12D H 0.632732 0.094426 0.132900 0.130 Uiso 0.545(6) 1 calc GR . P A 2
H12E H 0.624893 0.079859 0.229754 0.130 Uiso 0.545(6) 1 calc GR . P A 2
H12F H 0.734300 0.122435 0.195623 0.130 Uiso 0.545(6) 1 calc GR . P A 2
C13A C 0.6946(8) 0.2735(7) 0.1644(7) 0.083(2) Uani 0.545(6) 1 d D . P A 2
H13C H 0.702203 0.237485 0.107710 0.100 Uiso 0.545(6) 1 calc R . P A 2
H13D H 0.765502 0.293550 0.191550 0.100 Uiso 0.545(6) 1 calc R . P A 2
C14A C 0.6503(6) 0.3568(7) 0.1524(7) 0.087(2) Uani 0.545(6) 1 d D . P A 2
H14C H 0.648548 0.395646 0.208625 0.104 Uiso 0.545(6) 1 calc R . P A 2
H14D H 0.697848 0.392293 0.117324 0.104 Uiso 0.545(6) 1 calc R . P A 2
C15A C 0.4978(8) 0.4215(8) 0.1264(7) 0.088(2) Uani 0.545(6) 1 d D . P A 2
H15D H 0.494092 0.442041 0.187639 0.133 Uiso 0.545(6) 1 calc GR . P A 2
H15E H 0.427221 0.409041 0.099865 0.133 Uiso 0.545(6) 1 calc GR . P A 2
H15F H 0.541222 0.469324 0.101539 0.133 Uiso 0.545(6) 1 calc GR . P A 2
C16A C 0.553(2) 0.3079(19) 0.0199(13) 0.094(4) Uani 0.545(6) 1 d D . P A 2
H16D H 0.483480 0.297706 -0.008540 0.141 Uiso 0.545(6) 1 calc GR . P A 2
H16E H 0.581701 0.250965 0.010192 0.141 Uiso 0.545(6) 1 calc GR . P A 2
H16F H 0.599182 0.355566 -0.003104 0.141 Uiso 0.545(6) 1 calc GR . P A 2
C55 C 0.3496(7) 0.6383(7) 0.1993(6) 0.108(2) Uani 0.627(5) 1 d D U P C 1
H55A H 0.388072 0.700220 0.199630 0.162 Uiso 0.627(5) 1 calc GR . P C 1
H55B H 0.397330 0.594001 0.187447 0.162 Uiso 0.627(5) 1 calc GR . P C 1
H55C H 0.319785 0.634537 0.254910 0.162 Uiso 0.627(5) 1 calc GR . P C 1
C49 C 0.2649(4) 0.6176(3) 0.1332(3) 0.0670(18) Uani 0.627(5) 1 d D U P C 1
C50 C 0.2192(5) 0.6883(3) 0.1110(4) 0.075(2) Uani 0.627(5) 1 d G U P C 1
H50 H 0.241827 0.749371 0.139154 0.090 Uiso 0.627(5) 1 calc R . P C 1
C51 C 0.1406(5) 0.6697(4) 0.0475(4) 0.095(3) Uani 0.627(5) 1 d G U P C 1
H51 H 0.109399 0.718017 0.032341 0.114 Uiso 0.627(5) 1 calc R . P C 1
C52 C 0.1076(4) 0.5803(4) 0.0063(3) 0.092(2) Uani 0.627(5) 1 d G U P C 1
H52 H 0.053787 0.567579 -0.037052 0.110 Uiso 0.627(5) 1 calc R . P C 1
C53 C 0.1532(5) 0.5096(3) 0.0285(3) 0.079(2) Uani 0.627(5) 1 d G U P C 1
H53 H 0.130602 0.448495 0.000369 0.095 Uiso 0.627(5) 1 calc R . P C 1
C54 C 0.2318(4) 0.5282(3) 0.0920(3) 0.0721(15) Uani 0.627(5) 1 d G U P C 1
H54 H 0.263030 0.479848 0.107182 0.086 Uiso 0.627(5) 1 calc R . P C 1
C49A C 0.3067(9) 0.6471(8) 0.1780(6) 0.105(5) Uani 0.373(5) 1 d . U P C 2
H49A H 0.354897 0.667104 0.225259 0.126 Uiso 0.373(5) 1 calc R . P C 2
C50A C 0.2469(12) 0.7072(6) 0.1522(8) 0.117(5) Uani 0.373(5) 1 d G U P C 2
H50A H 0.254284 0.768334 0.181840 0.141 Uiso 0.373(5) 1 calc R . P C 2
C51A C 0.1763(11) 0.6780(8) 0.0831(9) 0.116(5) Uani 0.373(5) 1 d G U P C 2
H51A H 0.135457 0.719088 0.065447 0.139 Uiso 0.373(5) 1 calc R . P C 2
C52A C 0.1655(8) 0.5886(8) 0.0397(6) 0.090(3) Uani 0.373(5) 1 d G U P C 2
H52A H 0.117240 0.568612 -0.007527 0.108 Uiso 0.373(5) 1 calc R . P C 2
C53A C 0.2252(9) 0.5285(5) 0.0655(6) 0.0721(15) Uani 0.373(5) 1 d DG U P C 2
C54A C 0.2958(8) 0.5577(7) 0.1347(6) 0.074(3) Uani 0.373(5) 1 d G U P C 2
H54A H 0.336680 0.516625 0.152283 0.089 Uiso 0.373(5) 1 calc R . P C 2
C55A C 0.2152(11) 0.4337(7) 0.0167(9) 0.108(2) Uani 0.373(5) 1 d D U P C 2
H55D H 0.143683 0.413560 -0.007225 0.162 Uiso 0.373(5) 1 calc GR . P C 2
H55E H 0.231122 0.392318 0.054717 0.162 Uiso 0.373(5) 1 calc GR . P C 2
H55F H 0.264330 0.432968 -0.029320 0.162 Uiso 0.373(5) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Na1 3.1038(11) . ?
Zn1 N3 2.034(2) . ?
Zn1 C1 2.044(3) . ?
Zn1 C26 2.038(3) . ?
Zn2 Na2 3.2507(12) . ?
Zn2 N6 2.028(3) . ?
Zn2 C6 2.032(3) . ?
Zn2 C45 2.037(3) . ?
Na1 N1 2.50(4) . ?
Na1 N2 2.55(3) . ?
Na1 N3 2.404(2) . ?
Na1 C1 2.722(3) . ?
Na1 C17 3.044(3) . ?
Na1 N1A 2.46(3) . ?
Na1 N2A 2.51(3) . ?
Na2 N4 2.549(3) . ?
Na2 N5 2.532(3) . ?
Na2 N6 2.453(3) . ?
Na2 C6 2.695(3) . ?
Na2 C33A 3.117(15) . ?
Fe1 C1 2.099(3) . ?
Fe1 C6 2.105(3) . ?
N1 C11 1.472(9) . ?
N1 C12 1.488(9) . ?
N1 C13 1.463(9) . ?
N2 C14 1.483(9) . ?
N2 C15 1.473(9) . ?
N2 C16 1.476(9) . ?
N3 C17 1.480(3) . ?
N3 C21 1.474(3) . ?
N4 C30 1.457(6) . ?
N4 C31 1.452(6) . ?
N4 C32 1.501(6) . ?
N4 C30A 1.471(10) . ?
N4 C31A 1.496(10) . ?
N4 C32A 1.457(9) . ?
N5 C33 1.471(5) . ?
N5 C34 1.494(6) . ?
N5 C35 1.468(6) . ?
N5 C33A 1.498(9) . ?
N5 C34A 1.468(9) . ?
N5 C35A 1.474(10) . ?
N6 C36 1.487(4) . ?
N6 C40 1.465(4) . ?
C1 C2 1.445(4) . ?
C1 C5 1.434(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(4) . ?
C6 C10 1.440(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.530(4) . ?
C17 C22 1.526(4) . ?
C17 C23 1.554(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.505(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.538(4) . ?
C21 C24 1.537(4) . ?
C21 C25 1.542(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(4) . ?
C26 C28 1.510(5) . ?
C26 C29 1.514(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.503(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.535(5) . ?
C36 C41 1.557(5) . ?
C36 C42 1.510(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.488(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.572(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.569(6) . ?
C40 C43 1.535(5) . ?
C40 C44 1.512(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.513(5) . ?
C45 C47 1.531(5) . ?
C45 C48 1.531(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.525(10) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
N1A C11A 1.462(8) . ?
N1A C12A 1.489(9) . ?
N1A C13A 1.470(9) . ?
N2A C14A 1.480(8) . ?
N2A C15A 1.473(9) . ?
N2A C16A 1.474(9) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.499(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C49 1.473(7) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C53A C55A 1.491(9) . ?
C54A H54A 0.9500 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 Na1 50.73(6) . . ?
N3 Zn1 C1 108.16(10) . . ?
N3 Zn1 C26 128.15(10) . . ?
C1 Zn1 Na1 59.69(8) . . ?
C26 Zn1 Na1 162.51(9) . . ?
C26 Zn1 C1 123.50(11) . . ?
N6 Zn2 Na2 48.92(7) . . ?
N6 Zn2 C6 104.67(11) . . ?
N6 Zn2 C45 131.46(11) . . ?
C6 Zn2 Na2 55.76(8) . . ?
C6 Zn2 C45 123.76(12) . . ?
C45 Zn2 Na2 177.88(9) . . ?
N1 Na1 Zn1 158.6(3) . . ?
N1 Na1 N2 75.6(4) . . ?
N1 Na1 C1 130.9(5) . . ?
N1 Na1 C17 127.8(5) . . ?
N2 Na1 Zn1 124.3(3) . . ?
N2 Na1 C1 109.5(3) . . ?
N2 Na1 C17 106.8(4) . . ?
N3 Na1 Zn1 40.92(6) . . ?
N3 Na1 N1 132.7(4) . . ?
N3 Na1 N2 133.9(3) . . ?
N3 Na1 C1 79.96(8) . . ?
N3 Na1 C17 28.55(8) . . ?
N3 Na1 N1A 135.2(4) . . ?
N3 Na1 N2A 133.1(3) . . ?
C1 Na1 Zn1 40.42(6) . . ?
C1 Na1 C17 98.36(8) . . ?
C17 Na1 Zn1 58.51(6) . . ?
N1A Na1 Zn1 162.4(3) . . ?
N1A Na1 C1 132.2(4) . . ?
N1A Na1 C17 128.0(4) . . ?
N1A Na1 N2A 75.5(4) . . ?
N2A Na1 Zn1 120.0(2) . . ?
N2A Na1 C1 104.6(3) . . ?
N2A Na1 C17 107.1(3) . . ?
N4 Na2 Zn2 145.11(8) . . ?
N4 Na2 C6 128.47(9) . . ?
N4 Na2 C33A 48.0(2) . . ?
N5 Na2 Zn2 140.67(8) . . ?
N5 Na2 N4 73.60(10) . . ?
N5 Na2 C6 122.11(10) . . ?
N5 Na2 C33A 28.4(2) . . ?
N6 Na2 Zn2 38.56(6) . . ?
N6 Na2 N4 131.86(10) . . ?
N6 Na2 N5 132.14(10) . . ?
N6 Na2 C6 77.11(9) . . ?
N6 Na2 C33A 155.4(3) . . ?
C6 Na2 Zn2 38.56(6) . . ?
C6 Na2 C33A 123.9(3) . . ?
C33A Na2 Zn2 159.9(3) . . ?
C1 Fe1 C6 128.32(11) . . ?
C11 N1 Na1 111.2(17) . . ?
C11 N1 C12 110.4(17) . . ?
C12 N1 Na1 110(2) . . ?
C13 N1 Na1 101.6(17) . . ?
C13 N1 C11 112.6(12) . . ?
C13 N1 C12 111(2) . . ?
C14 N2 Na1 102.5(14) . . ?
C15 N2 Na1 98.8(15) . . ?
C15 N2 C14 111.3(12) . . ?
C15 N2 C16 110(2) . . ?
C16 N2 Na1 121.4(19) . . ?
C16 N2 C14 112.1(16) . . ?
Zn1 N3 Na1 88.35(8) . . ?
C17 N3 Zn1 116.66(17) . . ?
C17 N3 Na1 100.51(16) . . ?
C21 N3 Zn1 112.49(18) . . ?
C21 N3 Na1 118.75(16) . . ?
C21 N3 C17 116.5(2) . . ?
C30 N4 Na2 111.2(7) . . ?
C30 N4 C32 107.7(5) . . ?
C31 N4 Na2 113.6(4) . . ?
C31 N4 C30 111.2(6) . . ?
C31 N4 C32 111.6(5) . . ?
C32 N4 Na2 101.0(3) . . ?
C30A N4 Na2 109.8(19) . . ?
C30A N4 C31A 103.3(16) . . ?
C31A N4 Na2 115.1(10) . . ?
C32A N4 Na2 109.2(6) . . ?
C32A N4 C30A 114.3(16) . . ?
C32A N4 C31A 105.0(10) . . ?
C33 N5 Na2 109.6(3) . . ?
C33 N5 C34 105.0(5) . . ?
C34 N5 Na2 119.7(4) . . ?
C35 N5 Na2 107.3(6) . . ?
C35 N5 C33 109.8(5) . . ?
C35 N5 C34 105.1(6) . . ?
C33A N5 Na2 98.1(7) . . ?
C34A N5 Na2 110.5(11) . . ?
C34A N5 C33A 116.6(14) . . ?
C34A N5 C35A 117.8(16) . . ?
C35A N5 Na2 103.1(16) . . ?
C35A N5 C33A 108.1(12) . . ?
Zn2 N6 Na2 92.52(9) . . ?
C36 N6 Zn2 114.1(2) . . ?
C36 N6 Na2 106.0(2) . . ?
C40 N6 Zn2 114.5(2) . . ?
C40 N6 Na2 108.73(19) . . ?
C40 N6 C36 117.4(3) . . ?
Zn1 C1 Na1 79.89(9) . . ?
Zn1 C1 Fe1 130.16(13) . . ?
Fe1 C1 Na1 137.05(12) . . ?
C2 C1 Zn1 130.8(2) . . ?
C2 C1 Na1 70.10(15) . . ?
C2 C1 Fe1 66.95(15) . . ?
C5 C1 Zn1 125.9(2) . . ?
C5 C1 Na1 124.17(18) . . ?
C5 C1 Fe1 67.46(15) . . ?
C5 C1 C2 103.3(2) . . ?
C1 C2 H2 124.5 . . ?
C3 C2 C1 111.0(3) . . ?
C3 C2 H2 124.5 . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.2(2) . . ?
C4 C3 H3 126.4 . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.7(3) . . ?
C5 C4 H4 126.2 . . ?
C1 C5 H5 124.5 . . ?
C4 C5 C1 110.9(3) . . ?
C4 C5 H5 124.5 . . ?
Zn2 C6 Na2 85.68(9) . . ?
Zn2 C6 Fe1 138.61(14) . . ?
Fe1 C6 Na2 134.42(12) . . ?
C7 C6 Zn2 123.44(19) . . ?
C7 C6 Na2 100.53(19) . . ?
C7 C6 Fe1 67.28(15) . . ?
C7 C6 C10 103.3(2) . . ?
C10 C6 Zn2 131.9(2) . . ?
C10 C6 Na2 74.50(15) . . ?
C10 C6 Fe1 66.87(14) . . ?
C6 C7 H7 124.3 . . ?
C8 C7 C6 111.3(3) . . ?
C8 C7 H7 124.3 . . ?
C7 C8 H8 126.4 . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 H8 126.4 . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.4(2) . . ?
C10 C9 H9 126.3 . . ?
C6 C10 H10 124.6 . . ?
C9 C10 C6 110.8(3) . . ?
C9 C10 H10 124.6 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
N1 C13 C14 111.3(12) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C14 C13 113.6(13) . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 Na1 50.94(12) . . ?
N3 C17 C18 113.5(2) . . ?
N3 C17 C22 106.8(2) . . ?
N3 C17 C23 113.3(2) . . ?
C18 C17 Na1 163.4(2) . . ?
C18 C17 C23 108.0(3) . . ?
C22 C17 Na1 84.50(17) . . ?
C22 C17 C18 108.1(2) . . ?
C22 C17 C23 106.8(3) . . ?
C23 C17 Na1 77.55(17) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.6(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 108.8(3) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.7(3) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N3 C21 C20 112.5(2) . . ?
N3 C21 C24 107.5(2) . . ?
N3 C21 C25 113.2(3) . . ?
C20 C21 C25 109.9(3) . . ?
C24 C21 C20 106.7(3) . . ?
C24 C21 C25 106.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Zn1 116.4(2) . . ?
C28 C26 Zn1 108.8(2) . . ?
C28 C26 C27 107.1(3) . . ?
C28 C26 C29 107.5(3) . . ?
C29 C26 Zn1 109.3(2) . . ?
C29 C26 C27 107.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 108.4 . . ?
N4 C32 H32B 108.4 . . ?
N4 C32 C33 115.7(5) . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
N5 C33 C32 110.2(5) . . ?
N5 C33 H33A 109.6 . . ?
N5 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 C37 110.4(3) . . ?
N6 C36 C41 114.9(3) . . ?
N6 C36 C42 107.4(3) . . ?
C37 C36 C41 109.0(3) . . ?
C42 C36 C37 108.8(4) . . ?
C42 C36 C41 106.1(3) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.4(4) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C39 110.0(4) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.5(3) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N6 C40 C39 108.4(4) . . ?
N6 C40 C43 115.7(3) . . ?
N6 C40 C44 106.5(3) . . ?
C43 C40 C39 108.5(3) . . ?
C44 C40 C39 110.3(3) . . ?
C44 C40 C43 107.3(4) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Zn2 108.2(2) . . ?
C46 C45 C47 108.1(3) . . ?
C46 C45 C48 108.0(3) . . ?
C47 C45 Zn2 106.8(2) . . ?
C48 C45 Zn2 118.7(2) . . ?
C48 C45 C47 106.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C30A H30D 109.5 . . ?
N4 C30A H30E 109.5 . . ?
N4 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N4 C31A H31D 109.5 . . ?
N4 C31A H31E 109.5 . . ?
N4 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N4 C32A H32C 110.8 . . ?
N4 C32A H32D 110.8 . . ?
N4 C32A C33A 104.7(11) . . ?
H32C C32A H32D 108.9 . . ?
C33A C32A H32C 110.8 . . ?
C33A C32A H32D 110.8 . . ?
Na2 C33A H33C 80.1 . . ?
Na2 C33A H33D 161.8 . . ?
N5 C33A Na2 53.5(5) . . ?
N5 C33A C32A 115.9(11) . . ?
N5 C33A H33C 108.3 . . ?
N5 C33A H33D 108.3 . . ?
C32A C33A Na2 84.1(7) . . ?
C32A C33A H33C 108.3 . . ?
C32A C33A H33D 108.3 . . ?
H33C C33A H33D 107.4 . . ?
N5 C34A H34D 109.5 . . ?
N5 C34A H34E 109.5 . . ?
N5 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N5 C35A H35D 109.5 . . ?
N5 C35A H35E 109.5 . . ?
N5 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C11A N1A Na1 109.0(15) . . ?
C11A N1A C12A 111.2(16) . . ?
C11A N1A C13A 106.6(10) . . ?
C12A N1A Na1 113.8(17) . . ?
C13A N1A Na1 107.9(14) . . ?
C13A N1A C12A 108(2) . . ?
C14A N2A Na1 103.1(12) . . ?
C15A N2A Na1 109.8(12) . . ?
C15A N2A C14A 109.0(10) . . ?
C15A N2A C16A 109.6(16) . . ?
C16A N2A Na1 116.6(15) . . ?
C16A N2A C14A 108.3(15) . . ?
N1A C11A H11D 109.5 . . ?
N1A C11A H11E 109.5 . . ?
N1A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1A C12A H12D 109.5 . . ?
N1A C12A H12E 109.5 . . ?
N1A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N1A C13A H13C 108.4 . . ?
N1A C13A H13D 108.4 . . ?
N1A C13A C14A 115.4(13) . . ?
H13C C13A H13D 107.5 . . ?
C14A C13A H13C 108.4 . . ?
C14A C13A H13D 108.4 . . ?
N2A C14A C13A 114.6(10) . . ?
N2A C14A H14C 108.6 . . ?
N2A C14A H14D 108.6 . . ?
C13A C14A H14C 108.6 . . ?
C13A C14A H14D 108.6 . . ?
H14C C14A H14D 107.6 . . ?
N2A C15A H15D 109.5 . . ?
N2A C15A H15E 109.5 . . ?
N2A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N2A C16A H16D 109.5 . . ?
N2A C16A H16E 109.5 . . ?
N2A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
C50 C49 C55 119.5(5) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 C55 120.4(5) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A C55A 119.4(10) . . ?
C54A C53A C55A 120.6(10) . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N3 C17 Na1 93.47(15) . . . . ?
Zn1 N3 C17 C18 -93.5(3) . . . . ?
Zn1 N3 C17 C22 25.5(3) . . . . ?
Zn1 N3 C17 C23 142.8(2) . . . . ?
Zn1 N3 C21 C20 94.9(3) . . . . ?
Zn1 N3 C21 C24 -22.3(3) . . . . ?
Zn1 N3 C21 C25 -139.8(2) . . . . ?
Zn1 C1 C2 C3 177.5(2) . . . . ?
Zn1 C1 C5 C4 -177.5(2) . . . . ?
Zn2 N6 C36 C37 166.6(2) . . . . ?
Zn2 N6 C36 C41 -69.6(3) . . . . ?
Zn2 N6 C36 C42 48.2(3) . . . . ?
Zn2 N6 C40 C39 -169.8(2) . . . . ?
Zn2 N6 C40 C43 68.1(4) . . . . ?
Zn2 N6 C40 C44 -51.0(4) . . . . ?
Zn2 C6 C7 C8 -168.2(2) . . . . ?
Zn2 C6 C10 C9 166.3(2) . . . . ?
Na1 N1 C13 C14 -54.5(15) . . . . ?
Na1 N2 C14 C13 -40.8(14) . . . . ?
Na1 N3 C17 C18 173.0(2) . . . . ?
Na1 N3 C17 C22 -68.0(2) . . . . ?
Na1 N3 C17 C23 49.3(3) . . . . ?
Na1 N3 C21 C20 -164.1(2) . . . . ?
Na1 N3 C21 C24 78.7(3) . . . . ?
Na1 N3 C21 C25 -38.8(3) . . . . ?
Na1 C1 C2 C3 121.5(2) . . . . ?
Na1 C1 C5 C4 -74.2(3) . . . . ?
Na1 C17 C18 C19 -30.3(9) . . . . ?
Na1 N1A C13A C14A 32.4(13) . . . . ?
Na1 N2A C14A C13A 46.7(13) . . . . ?
Na2 N4 C32 C33 -54.0(6) . . . . ?
Na2 N4 C32A C33A 39.8(11) . . . . ?
Na2 N5 C33 C32 -34.7(6) . . . . ?
Na2 N5 C33A C32A 60.0(13) . . . . ?
Na2 N6 C36 C37 66.3(3) . . . . ?
Na2 N6 C36 C41 -169.9(3) . . . . ?
Na2 N6 C36 C42 -52.1(3) . . . . ?
Na2 N6 C40 C39 -67.9(3) . . . . ?
Na2 N6 C40 C43 169.9(3) . . . . ?
Na2 N6 C40 C44 50.8(4) . . . . ?
Na2 C6 C7 C8 -76.4(3) . . . . ?
Na2 C6 C10 C9 97.0(2) . . . . ?
Fe1 C1 C2 C3 -58.6(2) . . . . ?
Fe1 C1 C5 C4 58.3(2) . . . . ?
Fe1 C6 C7 C8 57.5(2) . . . . ?
Fe1 C6 C10 C9 -58.3(2) . . . . ?
N1 C13 C14 N2 72(2) . . . . ?
N3 C17 C18 C19 -49.7(4) . . . . ?
N4 C32 C33 N5 65.3(8) . . . . ?
N4 C32A C33A Na2 -29.8(9) . . . . ?
N4 C32A C33A N5 -74.2(16) . . . . ?
N6 C36 C37 C38 55.5(4) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C6 0.7(3) . . . . ?
C10 C6 C7 C8 0.0(3) . . . . ?
C11 N1 C13 C14 -173.6(19) . . . . ?
C12 N1 C13 C14 62(3) . . . . ?
C15 N2 C14 C13 64(3) . . . . ?
C16 N2 C14 C13 -173(2) . . . . ?
C17 N3 C21 C20 -43.7(4) . . . . ?
C17 N3 C21 C24 -160.9(2) . . . . ?
C17 N3 C21 C25 81.6(3) . . . . ?
C17 C18 C19 C20 56.3(4) . . . . ?
C18 C19 C20 C21 -57.2(4) . . . . ?
C19 C20 C21 N3 51.0(4) . . . . ?
C19 C20 C21 C24 168.7(3) . . . . ?
C19 C20 C21 C25 -76.1(4) . . . . ?
C21 N3 C17 Na1 -129.7(2) . . . . ?
C21 N3 C17 C18 43.3(3) . . . . ?
C21 N3 C17 C22 162.3(2) . . . . ?
C21 N3 C17 C23 -80.4(3) . . . . ?
C22 C17 C18 C19 -168.0(3) . . . . ?
C23 C17 C18 C19 76.8(4) . . . . ?
C30 N4 C32 C33 -170.7(9) . . . . ?
C31 N4 C32 C33 67.0(7) . . . . ?
C34 N5 C33 C32 -164.5(6) . . . . ?
C35 N5 C33 C32 83.0(8) . . . . ?
C36 N6 C40 C39 52.4(4) . . . . ?
C36 N6 C40 C43 -69.8(5) . . . . ?
C36 N6 C40 C44 171.1(3) . . . . ?
C36 C37 C38 C39 -56.2(5) . . . . ?
C37 C38 C39 C40 54.7(5) . . . . ?
C38 C39 C40 N6 -50.6(4) . . . . ?
C38 C39 C40 C43 75.9(5) . . . . ?
C38 C39 C40 C44 -166.9(4) . . . . ?
C40 N6 C36 C37 -55.4(4) . . . . ?
C40 N6 C36 C41 68.4(4) . . . . ?
C40 N6 C36 C42 -173.8(3) . . . . ?
C41 C36 C37 C38 -71.7(4) . . . . ?
C42 C36 C37 C38 173.1(3) . . . . ?
C30A N4 C32A C33A -84(2) . . . . ?
C31A N4 C32A C33A 163.8(13) . . . . ?
C34A N5 C33A Na2 -117.8(11) . . . . ?
C34A N5 C33A C32A -57.9(18) . . . . ?
C35A N5 C33A Na2 106.7(17) . . . . ?
C35A N5 C33A C32A 167(2) . . . . ?
N1A C13A C14A N2A -58.5(19) . . . . ?
C11A N1A C13A C14A -85(2) . . . . ?
C12A N1A C13A C14A 155.8(17) . . . . ?
C15A N2A C14A C13A 163.4(13) . . . . ?
C16A N2A C14A C13A -77(2) . . . . ?
C55 C49 C50 C51 178.8(7) . . . . ?
C55 C49 C54 C53 -178.8(7) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A C55A -178.1(11) . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C55A C53A C54A C49A 178.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
