# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# 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 
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data_Fe3TPM2
_database_code_depnum_ccdc_archive 'CCDC 1834014'
loop_
_audit_author_name
_audit_author_address
'Anuvab Das'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Fe3 N12, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H54 Fe3 N12 O2'
_chemical_formula_weight         1190.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.719(7)
_cell_length_b                   22.281(13)
_cell_length_c                   20.337(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.485(8)
_cell_angle_gamma                90
_cell_volume                     5309(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8666.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker SMART CCD APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5709
_reflns_number_total             10904
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10904
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.995
_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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2S-C5S \\sim O2T-C5T
 with sigma of 0.02
 C5S-C6S \\sim C5T-C6T
 with sigma of 0.02
 C6S-C7S \\sim C6T-C7T
 with sigma of 0.02
 C7S-C8S \\sim C7T-C8T
 with sigma of 0.02
 C8S-O2S \\sim C8T-O2T
 with sigma of 0.02
3. Rigid bond restraints
 O2S, C5S, C6S, C7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2S \\sim C5S \\sim C6S \\sim C7S \\sim C8S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O2S) = Uanis(O2T)
Uanis(C5S) = Uanis(C5T)
Uanis(C6S) = Uanis(C6T)
Uanis(C7S) = Uanis(C7T)
Uanis(C8S) = Uanis(C8T)
5. Others
 Sof(O2T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=
 Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=1-FVAR(1)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C38(H38)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,
 H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C5T(H5TA,H5TB),
 C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C5(H5), C6(H6), C7(H7), C8(H8),
 C11(H11), C12(H12), C16(H16), C17(H17), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
 C36(H36), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C53(H53), C54(H54), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.41132(5) 0.81908(3) 0.70264(3) 0.02046(18) Uani 1 1 d . . . . .
Fe2 Fe 0.31150(5) 0.69613(3) 0.67104(3) 0.02037(18) Uani 1 1 d . . . . .
Fe3 Fe 0.48027(5) 0.75032(3) 0.56481(3) 0.01996(18) Uani 1 1 d . . . . .
N1 N 0.4596(3) 0.90773(17) 0.68243(18) 0.0209(9) Uani 1 1 d . . . . .
N2 N 0.5774(3) 0.80494(16) 0.69548(17) 0.0170(9) Uani 1 1 d . . . . .
N3 N 0.3621(3) 0.82687(16) 0.80169(18) 0.0186(9) Uani 1 1 d . . . . .
N4 N 0.2425(3) 0.81971(16) 0.68604(18) 0.0176(9) Uani 1 1 d . . . . .
N5 N 0.2460(3) 0.70857(16) 0.58073(17) 0.0171(9) Uani 1 1 d . . . . .
N6 N 0.3116(3) 0.60618(17) 0.63948(18) 0.0199(9) Uani 1 1 d . . . . .
N7 N 0.1861(3) 0.69020(16) 0.74321(18) 0.0194(9) Uani 1 1 d . . . . .
N8 N 0.4174(3) 0.69555(16) 0.74989(17) 0.0173(9) Uani 1 1 d . . . . .
N9 N 0.4501(3) 0.69333(17) 0.48296(17) 0.0189(9) Uani 1 1 d . . . . .
N10 N 0.5433(3) 0.67577(16) 0.60406(18) 0.0176(9) Uani 1 1 d . . . . .
N11 N 0.6269(3) 0.80162(17) 0.54251(17) 0.0198(9) Uani 1 1 d . . . . .
N12 N 0.4058(3) 0.82941(16) 0.55225(17) 0.0187(9) Uani 1 1 d . . . . .
C1A C 0.1665(4) 0.6778(2) 0.8595(2) 0.0221(11) Uani 1 1 d . . . . .
H1A H 0.2010 0.6740 0.9021 0.027 Uiso 1 1 calc R . . . .
C1B C 0.0505(4) 0.6767(2) 0.8517(2) 0.0256(12) Uani 1 1 d . . . . .
H1B H 0.0035 0.6719 0.8887 0.031 Uiso 1 1 calc R . . . .
C1C C 0.0022(4) 0.6828(2) 0.7896(3) 0.0289(13) Uani 1 1 d . . . . .
H1C H -0.0784 0.6821 0.7832 0.035 Uiso 1 1 calc R . . . .
C1D C 0.0719(4) 0.6899(2) 0.7374(2) 0.0267(12) Uani 1 1 d . . . . .
H1D H 0.0377 0.6948 0.6949 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3944(4) 0.9562(2) 0.6729(2) 0.0264(12) Uani 1 1 d . . . . .
H5 H 0.3140 0.9517 0.6749 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4378(4) 1.0121(2) 0.6603(2) 0.0324(13) Uani 1 1 d . . . . .
H6 H 0.3887 1.0455 0.6534 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5554(4) 1.0185(2) 0.6580(2) 0.0292(12) Uani 1 1 d . . . . .
H7 H 0.5882 1.0567 0.6501 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6240(4) 0.9693(2) 0.6672(2) 0.0265(12) Uani 1 1 d . . . . .
H8 H 0.7046 0.9732 0.6656 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5750(4) 0.9133(2) 0.6788(2) 0.0212(11) Uani 1 1 d . . . . .
C10 C 0.6381(4) 0.8578(2) 0.6886(2) 0.0191(11) Uani 1 1 d . . . . .
C11 C 0.7539(4) 0.8468(2) 0.6935(2) 0.0210(11) Uani 1 1 d . . . . .
H11 H 0.8136 0.8754 0.6903 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7657(4) 0.7852(2) 0.7041(2) 0.0207(11) Uani 1 1 d . . . . .
H12 H 0.8355 0.7640 0.7096 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6581(3) 0.7608(2) 0.7050(2) 0.0170(10) Uani 1 1 d . . . . .
C14 C 0.6247(4) 0.6959(2) 0.7184(2) 0.0205(11) Uani 1 1 d . . . . .
H14 H 0.6930 0.6780 0.7415 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5302(4) 0.69097(19) 0.7669(2) 0.0184(11) Uani 1 1 d . . . . .
C16 C 0.5437(4) 0.6794(2) 0.8333(2) 0.0243(12) Uani 1 1 d . . . . .
H16 H 0.6141 0.6750 0.8571 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4337(4) 0.6756(2) 0.8593(2) 0.0230(11) Uani 1 1 d . . . . .
H17 H 0.4153 0.6676 0.9037 0.028 Uiso 1 1 calc R . . . .
C18 C 0.3580(4) 0.6855(2) 0.8075(2) 0.0185(11) Uani 1 1 d . . . . .
C19 C 0.2344(4) 0.68446(19) 0.8043(2) 0.0194(11) Uani 1 1 d . . . . .
C20 C 0.6052(3) 0.6574(2) 0.6580(2) 0.0181(11) Uani 1 1 d . . . . .
C21 C 0.6443(4) 0.5991(2) 0.6485(2) 0.0265(12) Uani 1 1 d . . . . .
H21 H 0.6899 0.5761 0.6785 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6036(4) 0.5809(2) 0.5865(2) 0.0224(11) Uani 1 1 d . . . . .
H22 H 0.6153 0.5429 0.5666 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5432(4) 0.6283(2) 0.5597(2) 0.0183(11) Uani 1 1 d . . . . .
C24 C 0.4858(4) 0.6359(2) 0.4970(2) 0.0193(11) Uani 1 1 d . . . . .
C25 C 0.4649(4) 0.5902(2) 0.4514(2) 0.0239(12) Uani 1 1 d . . . . .
H25 H 0.4912 0.5507 0.4606 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4061(4) 0.6020(2) 0.3930(2) 0.0283(13) Uani 1 1 d . . . . .
H26 H 0.3910 0.5707 0.3623 0.034 Uiso 1 1 calc R . . . .
C27 C 0.3695(4) 0.6600(2) 0.3797(2) 0.0275(12) Uani 1 1 d . . . . .
H27 H 0.3292 0.6693 0.3399 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3932(4) 0.7036(2) 0.4259(2) 0.0252(12) Uani 1 1 d . . . . .
H28 H 0.3678 0.7434 0.4170 0.030 Uiso 1 1 calc R . . . .
C29 C 0.4252(4) 0.82652(19) 0.8571(2) 0.0205(11) Uani 1 1 d . . . . .
H29 H 0.5059 0.8241 0.8540 0.025 Uiso 1 1 calc R . . . .
C30 C 0.3795(4) 0.8294(2) 0.9183(2) 0.0265(12) Uani 1 1 d . . . . .
H30 H 0.4273 0.8290 0.9568 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2612(4) 0.8330(2) 0.9228(2) 0.0234(12) Uani 1 1 d . . . . .
H31 H 0.2271 0.8353 0.9646 0.028 Uiso 1 1 calc R . . . .
C32 C 0.1945(4) 0.83337(19) 0.8665(2) 0.0170(10) Uani 1 1 d . . . . .
H32 H 0.1138 0.8357 0.8689 0.020 Uiso 1 1 calc R . . . .
C33 C 0.2461(4) 0.83031(19) 0.8055(2) 0.0177(11) Uani 1 1 d . . . . .
C34 C 0.1838(4) 0.8304(2) 0.7438(2) 0.0188(11) Uani 1 1 d . . . . .
C35 C 0.0706(4) 0.8413(2) 0.7286(2) 0.0246(12) Uani 1 1 d . . . . .
H35 H 0.0122 0.8497 0.7588 0.030 Uiso 1 1 calc R . . . .
C36 C 0.0578(4) 0.8377(2) 0.6596(2) 0.0264(12) Uani 1 1 d . . . . .
H36 H -0.0109 0.8432 0.6345 0.032 Uiso 1 1 calc R . . . .
C37 C 0.1640(4) 0.82463(19) 0.6354(2) 0.0168(10) Uani 1 1 d . . . . .
C38 C 0.1924(4) 0.81724(19) 0.5642(2) 0.0187(11) Uani 1 1 d . . . . .
H38 H 0.1273 0.8361 0.5389 0.022 Uiso 1 1 calc R . . . .
C39 C 0.2983(4) 0.8519(2) 0.5440(2) 0.0197(11) Uani 1 1 d . . . . .
C40 C 0.3026(4) 0.9081(2) 0.5158(2) 0.0261(12) Uani 1 1 d . . . . .
H40 H 0.2393 0.9333 0.5055 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4169(4) 0.9209(2) 0.5052(2) 0.0271(12) Uani 1 1 d . . . . .
H41 H 0.4459 0.9564 0.4857 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4801(4) 0.8731(2) 0.5279(2) 0.0224(11) Uani 1 1 d . . . . .
C43 C 0.6001(4) 0.8593(2) 0.5282(2) 0.0209(11) Uani 1 1 d . . . . .
C44 C 0.6863(4) 0.9006(2) 0.5142(2) 0.0260(12) Uani 1 1 d . . . . .
H44 H 0.6677 0.9411 0.5040 0.031 Uiso 1 1 calc R . . . .
C45 C 0.7977(4) 0.8819(2) 0.5153(2) 0.0286(13) Uani 1 1 d . . . . .
H45 H 0.8567 0.9096 0.5059 0.034 Uiso 1 1 calc R . . . .
C46 C 0.8248(4) 0.8230(2) 0.5299(2) 0.0256(12) Uani 1 1 d . . . . .
H46 H 0.9017 0.8096 0.5304 0.031 Uiso 1 1 calc R . . . .
C47 C 0.7370(4) 0.7845(2) 0.5438(2) 0.0213(11) Uani 1 1 d . . . . .
H47 H 0.7549 0.7441 0.5547 0.026 Uiso 1 1 calc R . . . .
C48 C 0.1928(3) 0.7523(2) 0.5431(2) 0.0174(10) Uani 1 1 d . . . . .
C49 C 0.1406(4) 0.7271(2) 0.4882(2) 0.0204(11) Uani 1 1 d . . . . .
H49 H 0.0990 0.7478 0.4546 0.024 Uiso 1 1 calc R . . . .
C50 C 0.1603(3) 0.6648(2) 0.4914(2) 0.0218(11) Uani 1 1 d . . . . .
H50 H 0.1349 0.6355 0.4604 0.026 Uiso 1 1 calc R . . . .
C51 C 0.2233(3) 0.6548(2) 0.5478(2) 0.0174(10) Uani 1 1 d . . . . .
C52 C 0.2622(4) 0.5997(2) 0.5790(2) 0.0196(11) Uani 1 1 d . . . . .
C53 C 0.2504(4) 0.5428(2) 0.5502(2) 0.0244(12) Uani 1 1 d . . . . .
H53 H 0.2176 0.5384 0.5073 0.029 Uiso 1 1 calc R . . . .
C54 C 0.2869(4) 0.4938(2) 0.5849(3) 0.0297(13) Uani 1 1 d . . . . .
H54 H 0.2781 0.4550 0.5662 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3368(4) 0.4998(2) 0.6473(3) 0.0304(13) Uani 1 1 d . . . . .
H55 H 0.3624 0.4658 0.6717 0.037 Uiso 1 1 calc R . . . .
C56 C 0.3476(4) 0.5574(2) 0.6723(2) 0.0257(12) Uani 1 1 d . . . . .
H56 H 0.3822 0.5625 0.7147 0.031 Uiso 1 1 calc R . . . .
O1S O 0.1193(4) 0.50161(19) 0.4130(2) 0.0717(14) Uani 1 1 d . . . . .
C1S C 0.0476(7) 0.5104(3) 0.3553(3) 0.087(3) Uani 1 1 d . . . . .
H1SA H 0.0910 0.5291 0.3196 0.104 Uiso 1 1 calc R . . . .
H1SB H -0.0184 0.5363 0.3653 0.104 Uiso 1 1 calc R . . . .
C2S C 0.0088(5) 0.4489(3) 0.3361(3) 0.0564(18) Uani 1 1 d . . . . .
H2SA H 0.0399 0.4379 0.2929 0.068 Uiso 1 1 calc R . . . .
H2SB H -0.0756 0.4476 0.3323 0.068 Uiso 1 1 calc R . . . .
C3S C 0.0505(5) 0.4055(3) 0.3879(3) 0.0571(18) Uani 1 1 d . . . . .
H3SA H -0.0113 0.3784 0.4016 0.069 Uiso 1 1 calc R . . . .
H3SB H 0.1153 0.3813 0.3723 0.069 Uiso 1 1 calc R . . . .
C4S C 0.0867(5) 0.4463(3) 0.4417(3) 0.0535(17) Uani 1 1 d . . . . .
H4SA H 0.0231 0.4528 0.4720 0.064 Uiso 1 1 calc R . . . .
H4SB H 0.1519 0.4287 0.4670 0.064 Uiso 1 1 calc R . . . .
O2S O 0.5998(9) 0.5240(6) 0.8891(6) 0.089(3) Uani 0.570(9) 1 d D U P A 1
C5S C 0.5463(16) 0.5141(13) 0.8235(6) 0.041(3) Uani 0.570(9) 1 d D U P A 1
H5SA H 0.5801 0.4783 0.8028 0.049 Uiso 0.570(9) 1 calc R . P A 1
H5SB H 0.5604 0.5492 0.7950 0.049 Uiso 0.570(9) 1 calc R . P A 1
C6S C 0.4176(19) 0.505(3) 0.8303(14) 0.049(3) Uani 0.570(9) 1 d D U P A 1
H6SA H 0.3737 0.5407 0.8153 0.059 Uiso 0.570(9) 1 calc R . P A 1
H6SB H 0.3901 0.4691 0.8060 0.059 Uiso 0.570(9) 1 calc R . P A 1
C7S C 0.4120(15) 0.4966(13) 0.9031(13) 0.059(5) Uani 0.570(9) 1 d D U P A 1
H7SA H 0.3376 0.5112 0.9188 0.071 Uiso 0.570(9) 1 calc R . P A 1
H7SB H 0.4188 0.4534 0.9141 0.071 Uiso 0.570(9) 1 calc R . P A 1
C8S C 0.5013(10) 0.5288(5) 0.9345(5) 0.030(2) Uani 0.570(9) 1 d D U P A 1
H8SA H 0.5211 0.5110 0.9779 0.036 Uiso 0.570(9) 1 calc R . P A 1
H8SB H 0.4795 0.5713 0.9408 0.036 Uiso 0.570(9) 1 calc R . P A 1
O2T O 0.6205(13) 0.5184(10) 0.8519(8) 0.089(3) Uani 0.430(9) 1 d D . P A 2
C5T C 0.535(2) 0.5110(18) 0.8000(9) 0.041(3) Uani 0.430(9) 1 d D . P A 2
H5TA H 0.5480 0.4736 0.7749 0.049 Uiso 0.430(9) 1 calc R . P A 2
H5TB H 0.5350 0.5455 0.7693 0.049 Uiso 0.430(9) 1 calc R . P A 2
C6T C 0.422(3) 0.508(5) 0.8368(19) 0.049(3) Uani 0.430(9) 1 d D . P A 2
H6TA H 0.3825 0.5470 0.8353 0.059 Uiso 0.430(9) 1 calc R . P A 2
H6TB H 0.3708 0.4771 0.8166 0.059 Uiso 0.430(9) 1 calc R . P A 2
C7T C 0.452(2) 0.4910(18) 0.9066(19) 0.059(5) Uani 0.430(9) 1 d D . P A 2
H7TA H 0.3921 0.5034 0.9370 0.071 Uiso 0.430(9) 1 calc R . P A 2
H7TB H 0.4657 0.4473 0.9112 0.071 Uiso 0.430(9) 1 calc R . P A 2
C8T C 0.5524(14) 0.5236(8) 0.9174(7) 0.030(2) Uani 0.430(9) 1 d D . P A 2
H8TA H 0.5974 0.5067 0.9548 0.036 Uiso 0.430(9) 1 calc R . P A 2
H8TB H 0.5348 0.5661 0.9271 0.036 Uiso 0.430(9) 1 calc R . P A 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
Fe1 N1 2.098(4) . ?
Fe1 N2 1.981(4) . ?
Fe1 N3 2.117(4) . ?
Fe1 N4 1.999(4) . ?
Fe2 N5 1.992(4) . ?
Fe2 N6 2.104(4) . ?
Fe2 N7 2.108(4) . ?
Fe2 N8 2.002(4) . ?
Fe3 N9 2.116(4) . ?
Fe3 N10 1.978(4) . ?
Fe3 N11 2.122(4) . ?
Fe3 N12 1.980(4) . ?
N1 C5 1.333(5) . ?
N1 C9 1.362(5) . ?
N2 C10 1.385(5) . ?
N2 C13 1.375(5) . ?
N3 C29 1.332(5) . ?
N3 C33 1.366(5) . ?
N4 C34 1.397(5) . ?
N4 C37 1.366(5) . ?
N5 C48 1.378(5) . ?
N5 C51 1.394(5) . ?
N6 C52 1.354(5) . ?
N6 C56 1.338(6) . ?
N7 C1D 1.341(5) . ?
N7 C19 1.359(5) . ?
N8 C15 1.362(5) . ?
N8 C18 1.395(5) . ?
N9 C24 1.375(6) . ?
N9 C28 1.343(5) . ?
N10 C20 1.362(5) . ?
N10 C23 1.390(5) . ?
N11 C43 1.352(6) . ?
N11 C47 1.346(5) . ?
N12 C39 1.363(5) . ?
N12 C42 1.405(5) . ?
C1A H1A 0.9500 . ?
C1A C1B 1.366(6) . ?
C1A C19 1.400(6) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.378(7) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.365(6) . ?
C1D H1D 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 C10 1.452(6) . ?
C10 C11 1.380(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(6) . ?
C13 C14 1.524(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.506(6) . ?
C14 C20 1.512(6) . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 C19 1.449(6) . ?
C20 C21 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 C24 1.437(6) . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.370(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(6) . ?
C33 C34 1.436(6) . ?
C34 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(6) . ?
C37 C38 1.505(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(6) . ?
C38 C48 1.509(6) . ?
C39 C40 1.378(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(6) . ?
C42 C43 1.440(6) . ?
C43 C44 1.401(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(6) . ?
C51 C52 1.450(6) . ?
C52 C53 1.402(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(6) . ?
C56 H56 0.9500 . ?
O1S C1S 1.439(7) . ?
O1S C4S 1.420(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.493(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.502(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.476(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.477(11) . ?
O2S C8S 1.500(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.532(14) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.496(13) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.407(13) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2T C5T 1.446(14) . ?
O2T C8T 1.574(14) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.540(16) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.501(16) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.394(15) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 101.00(14) . . ?
N2 Fe1 N1 82.23(15) . . ?
N2 Fe1 N3 112.07(14) . . ?
N2 Fe1 N4 163.55(15) . . ?
N4 Fe1 N1 103.36(14) . . ?
N4 Fe1 N3 82.35(14) . . ?
N5 Fe2 N6 81.64(15) . . ?
N5 Fe2 N7 113.05(15) . . ?
N5 Fe2 N8 162.88(14) . . ?
N6 Fe2 N7 99.12(14) . . ?
N8 Fe2 N6 103.48(14) . . ?
N8 Fe2 N7 82.58(15) . . ?
N9 Fe3 N11 105.95(14) . . ?
N10 Fe3 N9 82.33(15) . . ?
N10 Fe3 N11 104.04(15) . . ?
N10 Fe3 N12 163.39(15) . . ?
N12 Fe3 N9 111.63(15) . . ?
N12 Fe3 N11 81.35(15) . . ?
C5 N1 Fe1 129.4(3) . . ?
C5 N1 C9 119.0(4) . . ?
C9 N1 Fe1 111.7(3) . . ?
C10 N2 Fe1 112.4(3) . . ?
C13 N2 Fe1 141.0(3) . . ?
C13 N2 C10 105.6(4) . . ?
C29 N3 Fe1 130.2(3) . . ?
C29 N3 C33 119.0(4) . . ?
C33 N3 Fe1 110.8(3) . . ?
C34 N4 Fe1 111.5(3) . . ?
C37 N4 Fe1 140.5(3) . . ?
C37 N4 C34 106.5(3) . . ?
C48 N5 Fe2 140.2(3) . . ?
C48 N5 C51 105.3(4) . . ?
C51 N5 Fe2 112.8(3) . . ?
C52 N6 Fe2 112.1(3) . . ?
C56 N6 Fe2 128.6(3) . . ?
C56 N6 C52 119.2(4) . . ?
C1D N7 Fe2 130.7(3) . . ?
C1D N7 C19 118.1(4) . . ?
C19 N7 Fe2 111.2(3) . . ?
C15 N8 Fe2 141.4(3) . . ?
C15 N8 C18 106.1(4) . . ?
C18 N8 Fe2 111.2(3) . . ?
C24 N9 Fe3 110.6(3) . . ?
C28 N9 Fe3 130.2(3) . . ?
C28 N9 C24 118.7(4) . . ?
C20 N10 Fe3 139.8(3) . . ?
C20 N10 C23 106.6(4) . . ?
C23 N10 Fe3 112.5(3) . . ?
C43 N11 Fe3 111.9(3) . . ?
C47 N11 Fe3 128.7(3) . . ?
C47 N11 C43 119.4(4) . . ?
C39 N12 Fe3 138.3(3) . . ?
C39 N12 C42 106.3(4) . . ?
C42 N12 Fe3 112.8(3) . . ?
C1B C1A H1A 120.2 . . ?
C1B C1A C19 119.6(4) . . ?
C19 C1A H1A 120.2 . . ?
C1A C1B H1B 120.4 . . ?
C1A C1B C1C 119.3(5) . . ?
C1C C1B H1B 120.4 . . ?
C1B C1C H1C 120.5 . . ?
C1D C1C C1B 119.0(4) . . ?
C1D C1C H1C 120.5 . . ?
N7 C1D C1C 123.2(5) . . ?
N7 C1D H1D 118.4 . . ?
C1C C1D H1D 118.4 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.2(5) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(5) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
N1 C9 C8 120.3(4) . . ?
N1 C9 C10 114.7(4) . . ?
C8 C9 C10 125.0(4) . . ?
N2 C10 C9 118.5(4) . . ?
C11 C10 N2 110.4(4) . . ?
C11 C10 C9 131.1(4) . . ?
C10 C11 H11 126.9 . . ?
C10 C11 C12 106.2(4) . . ?
C12 C11 H11 126.9 . . ?
C11 C12 H12 126.1 . . ?
C13 C12 C11 107.7(4) . . ?
C13 C12 H12 126.1 . . ?
N2 C13 C14 121.6(4) . . ?
C12 C13 N2 110.1(4) . . ?
C12 C13 C14 128.2(4) . . ?
C13 C14 H14 104.9 . . ?
C15 C14 C13 112.5(4) . . ?
C15 C14 H14 104.9 . . ?
C15 C14 C20 113.1(4) . . ?
C20 C14 C13 115.4(4) . . ?
C20 C14 H14 104.9 . . ?
N8 C15 C14 123.6(4) . . ?
N8 C15 C16 110.4(4) . . ?
C16 C15 C14 125.9(4) . . ?
C15 C16 H16 126.4 . . ?
C15 C16 C17 107.2(4) . . ?
C17 C16 H16 126.4 . . ?
C16 C17 H17 126.9 . . ?
C18 C17 C16 106.2(4) . . ?
C18 C17 H17 126.9 . . ?
N8 C18 C19 119.0(4) . . ?
C17 C18 N8 110.1(4) . . ?
C17 C18 C19 130.8(4) . . ?
N7 C19 C1A 120.8(4) . . ?
N7 C19 C18 115.5(4) . . ?
C1A C19 C18 123.7(4) . . ?
N10 C20 C14 123.3(4) . . ?
N10 C20 C21 109.9(4) . . ?
C21 C20 C14 126.8(4) . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.8(4) . . ?
C22 C21 H21 126.6 . . ?
C21 C22 H22 126.4 . . ?
C23 C22 C21 107.1(4) . . ?
C23 C22 H22 126.4 . . ?
N10 C23 C24 118.7(4) . . ?
C22 C23 N10 109.6(4) . . ?
C22 C23 C24 131.7(4) . . ?
N9 C24 C23 115.2(4) . . ?
N9 C24 C25 119.7(4) . . ?
C25 C24 C23 125.1(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.1(5) . . ?
C28 C27 H27 121.0 . . ?
N9 C28 C27 123.8(5) . . ?
N9 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N3 C29 H29 118.4 . . ?
N3 C29 C30 123.1(4) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(4) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
N3 C33 C32 120.5(4) . . ?
N3 C33 C34 115.7(4) . . ?
C32 C33 C34 123.7(4) . . ?
N4 C34 C33 119.0(4) . . ?
C35 C34 N4 109.5(4) . . ?
C35 C34 C33 131.5(4) . . ?
C34 C35 H35 126.5 . . ?
C34 C35 C36 106.9(4) . . ?
C36 C35 H35 126.5 . . ?
C35 C36 H36 126.5 . . ?
C37 C36 C35 107.0(4) . . ?
C37 C36 H36 126.5 . . ?
N4 C37 C36 110.1(4) . . ?
N4 C37 C38 123.8(4) . . ?
C36 C37 C38 126.1(4) . . ?
C37 C38 H38 105.3 . . ?
C37 C38 C39 113.9(4) . . ?
C37 C38 C48 112.3(4) . . ?
C39 C38 H38 105.3 . . ?
C48 C38 H38 105.3 . . ?
C48 C38 C39 113.6(4) . . ?
N12 C39 C38 122.4(4) . . ?
N12 C39 C40 109.9(4) . . ?
C40 C39 C38 127.6(4) . . ?
C39 C40 H40 126.3 . . ?
C39 C40 C41 107.3(4) . . ?
C41 C40 H40 126.3 . . ?
C40 C41 H41 126.2 . . ?
C42 C41 C40 107.5(4) . . ?
C42 C41 H41 126.2 . . ?
N12 C42 C43 117.7(4) . . ?
C41 C42 N12 108.9(4) . . ?
C41 C42 C43 133.4(4) . . ?
N11 C43 C42 115.2(4) . . ?
N11 C43 C44 120.2(4) . . ?
C44 C43 C42 124.6(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 118.0(4) . . ?
C47 C46 H46 121.0 . . ?
N11 C47 C46 122.8(5) . . ?
N11 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
N5 C48 C38 121.7(4) . . ?
N5 C48 C49 110.3(4) . . ?
C49 C48 C38 128.0(4) . . ?
C48 C49 H49 126.4 . . ?
C48 C49 C50 107.2(4) . . ?
C50 C49 H49 126.4 . . ?
C49 C50 H50 126.8 . . ?
C51 C50 C49 106.5(4) . . ?
C51 C50 H50 126.8 . . ?
N5 C51 C52 117.7(4) . . ?
C50 C51 N5 110.8(4) . . ?
C50 C51 C52 131.4(4) . . ?
N6 C52 C51 115.4(4) . . ?
N6 C52 C53 120.7(4) . . ?
C53 C52 C51 123.9(4) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(5) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.2(5) . . ?
C56 C55 H55 121.4 . . ?
N6 C56 C55 123.0(5) . . ?
N6 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C4S O1S C1S 107.1(5) . . ?
O1S C1S H1SA 110.8 . . ?
O1S C1S H1SB 110.8 . . ?
O1S C1S C2S 104.9(5) . . ?
H1SA C1S H1SB 108.8 . . ?
C2S C1S H1SA 110.8 . . ?
C2S C1S H1SB 110.8 . . ?
C1S C2S H2SA 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
C1S C2S C3S 108.4(5) . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C2S C3S H3SA 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.3 . . ?
C4S C3S C2S 101.9(6) . . ?
C4S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
O1S C4S C3S 107.8(5) . . ?
O1S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
C5S O2S C8S 104.5(9) . . ?
O2S C5S H5SA 109.8 . . ?
O2S C5S H5SB 109.8 . . ?
O2S C5S C6S 109.5(14) . . ?
H5SA C5S H5SB 108.2 . . ?
C6S C5S H5SA 109.8 . . ?
C6S C5S H5SB 109.8 . . ?
C5S C6S H6SA 111.8 . . ?
C5S C6S H6SB 111.8 . . ?
H6SA C6S H6SB 109.5 . . ?
C7S C6S C5S 100.1(17) . . ?
C7S C6S H6SA 111.8 . . ?
C7S C6S H6SB 111.8 . . ?
C6S C7S H7SA 109.8 . . ?
C6S C7S H7SB 109.8 . . ?
H7SA C7S H7SB 108.2 . . ?
C8S C7S C6S 109(2) . . ?
C8S C7S H7SA 109.8 . . ?
C8S C7S H7SB 109.8 . . ?
O2S C8S H8SA 110.7 . . ?
O2S C8S H8SB 110.7 . . ?
C7S C8S O2S 105.1(12) . . ?
C7S C8S H8SA 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
C5T O2T C8T 105.6(13) . . ?
O2T C5T H5TA 111.0 . . ?
O2T C5T H5TB 111.0 . . ?
O2T C5T C6T 104(2) . . ?
H5TA C5T H5TB 109.0 . . ?
C6T C5T H5TA 111.0 . . ?
C6T C5T H5TB 111.0 . . ?
C5T C6T H6TA 110.4 . . ?
C5T C6T H6TB 110.4 . . ?
H6TA C6T H6TB 108.6 . . ?
C7T C6T C5T 107(3) . . ?
C7T C6T H6TA 110.4 . . ?
C7T C6T H6TB 110.4 . . ?
C6T C7T H7TA 111.5 . . ?
C6T C7T H7TB 111.5 . . ?
H7TA C7T H7TB 109.3 . . ?
C8T C7T C6T 101(3) . . ?
C8T C7T H7TA 111.5 . . ?
C8T C7T H7TB 111.5 . . ?
O2T C8T H8TA 110.6 . . ?
O2T C8T H8TB 110.6 . . ?
C7T C8T O2T 105.8(17) . . ?
C7T C8T H8TA 110.6 . . ?
C7T C8T H8TB 110.6 . . ?
H8TA C8T H8TB 108.7 . . ?

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 N1 C5 C6 179.6(4) . . . . ?
Fe1 N1 C9 C8 -178.5(3) . . . . ?
Fe1 N1 C9 C10 0.7(5) . . . . ?
Fe1 N2 C10 C9 -8.1(5) . . . . ?
Fe1 N2 C10 C11 171.2(3) . . . . ?
Fe1 N2 C13 C12 -166.7(3) . . . . ?
Fe1 N2 C13 C14 10.1(7) . . . . ?
Fe1 N3 C29 C30 -177.0(3) . . . . ?
Fe1 N3 C33 C32 177.5(3) . . . . ?
Fe1 N3 C33 C34 -2.3(5) . . . . ?
Fe1 N4 C34 C33 -9.0(5) . . . . ?
Fe1 N4 C34 C35 169.1(3) . . . . ?
Fe1 N4 C37 C36 -163.8(4) . . . . ?
Fe1 N4 C37 C38 15.7(7) . . . . ?
Fe2 N5 C48 C38 14.2(7) . . . . ?
Fe2 N5 C48 C49 -163.7(3) . . . . ?
Fe2 N5 C51 C50 169.2(3) . . . . ?
Fe2 N5 C51 C52 -7.4(5) . . . . ?
Fe2 N6 C52 C51 1.9(5) . . . . ?
Fe2 N6 C52 C53 -177.8(3) . . . . ?
Fe2 N6 C56 C55 176.0(3) . . . . ?
Fe2 N7 C1D C1C 176.8(3) . . . . ?
Fe2 N7 C19 C1A -177.9(3) . . . . ?
Fe2 N7 C19 C18 1.9(5) . . . . ?
Fe2 N8 C15 C14 12.8(7) . . . . ?
Fe2 N8 C15 C16 -165.3(4) . . . . ?
Fe2 N8 C18 C17 170.2(3) . . . . ?
Fe2 N8 C18 C19 -7.3(5) . . . . ?
Fe3 N9 C24 C23 -5.2(4) . . . . ?
Fe3 N9 C24 C25 174.7(3) . . . . ?
Fe3 N9 C28 C27 -172.5(3) . . . . ?
Fe3 N10 C20 C14 14.9(7) . . . . ?
Fe3 N10 C20 C21 -165.8(3) . . . . ?
Fe3 N10 C23 C22 170.8(3) . . . . ?
Fe3 N10 C23 C24 -8.3(5) . . . . ?
Fe3 N11 C43 C42 -2.8(5) . . . . ?
Fe3 N11 C43 C44 178.0(3) . . . . ?
Fe3 N11 C47 C46 -178.1(3) . . . . ?
Fe3 N12 C39 C38 20.3(7) . . . . ?
Fe3 N12 C39 C40 -159.6(4) . . . . ?
Fe3 N12 C42 C41 164.9(3) . . . . ?
Fe3 N12 C42 C43 -12.2(5) . . . . ?
N1 C5 C6 C7 -0.6(7) . . . . ?
N1 C9 C10 N2 4.8(6) . . . . ?
N1 C9 C10 C11 -174.3(4) . . . . ?
N2 C10 C11 C12 -0.3(5) . . . . ?
N2 C13 C14 C15 -43.5(6) . . . . ?
N2 C13 C14 C20 88.3(5) . . . . ?
N3 C29 C30 C31 -0.1(7) . . . . ?
N3 C33 C34 N4 7.7(6) . . . . ?
N3 C33 C34 C35 -169.9(5) . . . . ?
N4 C34 C35 C36 -0.2(5) . . . . ?
N4 C37 C38 C39 -47.1(6) . . . . ?
N4 C37 C38 C48 83.9(5) . . . . ?
N5 C48 C49 C50 0.6(5) . . . . ?
N5 C51 C52 N6 3.5(6) . . . . ?
N5 C51 C52 C53 -176.7(4) . . . . ?
N6 C52 C53 C54 1.7(7) . . . . ?
N8 C15 C16 C17 1.0(5) . . . . ?
N8 C18 C19 N7 3.6(6) . . . . ?
N8 C18 C19 C1A -176.7(4) . . . . ?
N9 C24 C25 C26 -1.6(6) . . . . ?
N10 C20 C21 C22 -0.7(5) . . . . ?
N10 C23 C24 N9 9.2(6) . . . . ?
N10 C23 C24 C25 -170.7(4) . . . . ?
N11 C43 C44 C45 -0.1(7) . . . . ?
N12 C39 C40 C41 0.8(5) . . . . ?
N12 C42 C43 N11 10.0(6) . . . . ?
N12 C42 C43 C44 -170.9(4) . . . . ?
C1A C1B C1C C1D -0.1(7) . . . . ?
C1B C1A C19 N7 0.3(7) . . . . ?
C1B C1A C19 C18 -179.4(4) . . . . ?
C1B C1C C1D N7 1.2(7) . . . . ?
C1D N7 C19 C1A 0.6(6) . . . . ?
C1D N7 C19 C18 -179.6(4) . . . . ?
C5 N1 C9 C8 1.9(7) . . . . ?
C5 N1 C9 C10 -178.9(4) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 N1 -1.4(7) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 N2 -175.9(4) . . . . ?
C8 C9 C10 C11 4.9(8) . . . . ?
C9 N1 C5 C6 -0.9(7) . . . . ?
C9 C10 C11 C12 178.9(5) . . . . ?
C10 N2 C13 C12 -0.1(5) . . . . ?
C10 N2 C13 C14 176.7(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 N2 -0.1(5) . . . . ?
C11 C12 C13 C14 -176.6(4) . . . . ?
C12 C13 C14 C15 132.7(5) . . . . ?
C12 C13 C14 C20 -95.5(5) . . . . ?
C13 N2 C10 C9 -179.0(4) . . . . ?
C13 N2 C10 C11 0.3(5) . . . . ?
C13 C14 C15 N8 84.3(5) . . . . ?
C13 C14 C15 C16 -97.9(5) . . . . ?
C13 C14 C20 N10 -45.3(6) . . . . ?
C13 C14 C20 C21 135.5(5) . . . . ?
C14 C15 C16 C17 -177.0(4) . . . . ?
C14 C20 C21 C22 178.6(4) . . . . ?
C15 N8 C18 C17 0.7(5) . . . . ?
C15 N8 C18 C19 -176.9(4) . . . . ?
C15 C14 C20 N10 86.2(5) . . . . ?
C15 C14 C20 C21 -92.9(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 N8 0.0(5) . . . . ?
C16 C17 C18 C19 177.1(5) . . . . ?
C17 C18 C19 N7 -173.3(4) . . . . ?
C17 C18 C19 C1A 6.4(8) . . . . ?
C18 N8 C15 C14 177.1(4) . . . . ?
C18 N8 C15 C16 -1.0(5) . . . . ?
C19 N7 C1D C1C -1.4(7) . . . . ?
C19 C1A C1B C1C -0.6(7) . . . . ?
C20 N10 C23 C22 0.6(5) . . . . ?
C20 N10 C23 C24 -178.5(4) . . . . ?
C20 C14 C15 N8 -48.6(6) . . . . ?
C20 C14 C15 C16 129.2(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 N10 -1.0(5) . . . . ?
C21 C22 C23 C24 178.0(4) . . . . ?
C22 C23 C24 N9 -169.7(5) . . . . ?
C22 C23 C24 C25 10.4(8) . . . . ?
C23 N10 C20 C14 -179.2(4) . . . . ?
C23 N10 C20 C21 0.0(5) . . . . ?
C23 C24 C25 C26 178.3(4) . . . . ?
C24 N9 C28 C27 -0.9(6) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 N9 0.3(7) . . . . ?
C28 N9 C24 C23 -178.3(4) . . . . ?
C28 N9 C24 C25 1.6(6) . . . . ?
C29 N3 C33 C32 0.0(6) . . . . ?
C29 N3 C33 C34 -179.9(4) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C31 C32 C33 N3 0.1(6) . . . . ?
C31 C32 C33 C34 180.0(4) . . . . ?
C32 C33 C34 N4 -172.2(4) . . . . ?
C32 C33 C34 C35 10.2(8) . . . . ?
C33 N3 C29 C30 0.0(7) . . . . ?
C33 C34 C35 C36 177.6(5) . . . . ?
C34 N4 C37 C36 -0.4(5) . . . . ?
C34 N4 C37 C38 179.1(4) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C35 C36 C37 N4 0.2(5) . . . . ?
C35 C36 C37 C38 -179.2(4) . . . . ?
C36 C37 C38 C39 132.3(5) . . . . ?
C36 C37 C38 C48 -96.7(5) . . . . ?
C37 N4 C34 C33 -177.7(4) . . . . ?
C37 N4 C34 C35 0.4(5) . . . . ?
C37 C38 C39 N12 84.9(5) . . . . ?
C37 C38 C39 C40 -95.3(6) . . . . ?
C37 C38 C48 N5 -45.8(5) . . . . ?
C37 C38 C48 C49 131.8(5) . . . . ?
C38 C39 C40 C41 -179.0(4) . . . . ?
C38 C48 C49 C50 -177.2(4) . . . . ?
C39 N12 C42 C41 -0.3(5) . . . . ?
C39 N12 C42 C43 -177.4(4) . . . . ?
C39 C38 C48 N5 85.3(5) . . . . ?
C39 C38 C48 C49 -97.1(5) . . . . ?
C39 C40 C41 C42 -1.0(6) . . . . ?
C40 C41 C42 N12 0.8(5) . . . . ?
C40 C41 C42 C43 177.3(5) . . . . ?
C41 C42 C43 N11 -166.3(5) . . . . ?
C41 C42 C43 C44 12.9(9) . . . . ?
C42 N12 C39 C38 179.5(4) . . . . ?
C42 N12 C39 C40 -0.4(5) . . . . ?
C42 C43 C44 C45 -179.2(4) . . . . ?
C43 N11 C47 C46 -1.2(6) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C45 C46 C47 N11 1.1(7) . . . . ?
C47 N11 C43 C42 179.8(4) . . . . ?
C47 N11 C43 C44 0.6(6) . . . . ?
C48 N5 C51 C50 1.0(5) . . . . ?
C48 N5 C51 C52 -175.5(4) . . . . ?
C48 C38 C39 N12 -45.4(6) . . . . ?
C48 C38 C39 C40 134.4(5) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C49 C50 C51 N5 -0.7(5) . . . . ?
C49 C50 C51 C52 175.2(4) . . . . ?
C50 C51 C52 N6 -172.1(4) . . . . ?
C50 C51 C52 C53 7.6(8) . . . . ?
C51 N5 C48 C38 177.0(4) . . . . ?
C51 N5 C48 C49 -1.0(5) . . . . ?
C51 C52 C53 C54 -178.0(4) . . . . ?
C52 N6 C56 C55 0.0(7) . . . . ?
C52 C53 C54 C55 -1.1(7) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 N6 0.6(7) . . . . ?
C56 N6 C52 C51 178.6(4) . . . . ?
C56 N6 C52 C53 -1.2(6) . . . . ?
O1S C1S C2S C3S 5.5(8) . . . . ?
C1S O1S C4S C3S 33.2(7) . . . . ?
C1S C2S C3S C4S 13.2(7) . . . . ?
C2S C3S C4S O1S -28.0(6) . . . . ?
C4S O1S C1S C2S -23.3(7) . . . . ?
O2S C5S C6S C7S -12(5) . . . . ?
C5S O2S C8S C7S 25(2) . . . . ?
C5S C6S C7S C8S 30(5) . . . . ?
C6S C7S C8S O2S -36(3) . . . . ?
C8S O2S C5S C6S -7(4) . . . . ?
O2T C5T C6T C7T -20(7) . . . . ?
C5T O2T C8T C7T 29(3) . . . . ?
C5T C6T C7T C8T 38(6) . . . . ?
C6T C7T C8T O2T -40(4) . . . . ?
C8T O2T C5T C6T -4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


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

data_Zn3TPM2
_database_code_depnum_ccdc_archive 'CCDC 1991355'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 N12 Zn3, 2(C4 H8 O), 0.18(H2 O)'
_chemical_formula_sum            'C64 H54.36 N12 O2.18 Zn3'
_chemical_formula_weight         1222.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5922(11)
_cell_length_b                   22.523(2)
_cell_length_c                   20.5743(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.1491(14)
_cell_angle_gamma                90
_cell_volume                     5367.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      65.067
_cell_measurement_theta_min      4.292
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0683 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.7722. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2519
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39654
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.123
_diffrn_reflns_theta_max         65.123
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8416
_reflns_number_total             9001
_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       
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.051
_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)+(0.0355P)²+8.4255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0876
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim O1T \\sim C2T \\sim C3T \\sim
C4T \\sim C5T: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1S, C2S, C3S, C4S, C5S, O1T, C2T, C3T, C4T, C5T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Same fragment restrains
{O1S, C2S, C3S, C4S, C5S} sigma for 1-2: 0.01, 1-3: 0.04
as
{O1T, C2T, C3T, C4T, C5T}
5. Others
 Fixed Sof: O1S(0.82) C2S(0.82) H2SA(0.82) H2SB(0.82) C3S(0.82) H3SA(0.82)
 H3SB(0.82) C4S(0.82) H4SA(0.82) H4SB(0.82) C5S(0.82) H5SA(0.82) H5SB(0.82)
 O1T(0.18) C2T(0.18) H2TA(0.18) H2TB(0.18) C3T(0.18) H3TA(0.18) H3TB(0.18)
 C4T(0.18) H4TA(0.18) H4TB(0.18) C5T(0.18) H5TA(0.18) H5TB(0.18) O1W(0.18)
 H1WA(0.18) H1WB(0.18)
6.a Free rotating group:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
6.c Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C2T(H2TA,
 H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB), C5T(H5TA,H5TB), C7S(H7SA,H7SB),
 C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10A,H10B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.40724(2) 0.16800(2) 0.71326(2) 0.01763(8) Uani 1 1 d . . . . .
Zn2 Zn 0.29487(3) 0.31300(2) 0.67980(2) 0.01791(8) Uani 1 1 d . . . . .
Zn3 Zn 0.48347(3) 0.24855(2) 0.56166(2) 0.01764(8) Uani 1 1 d . . . . .
N1 N 0.56798(16) 0.18797(8) 0.69780(9) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.45567(17) 0.08318(9) 0.68767(10) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.36219(16) 0.16388(8) 0.80965(9) 0.0172(4) Uani 1 1 d . . . . .
N4 N 0.24161(16) 0.17928(8) 0.69517(9) 0.0168(4) Uani 1 1 d . . . . .
N5 N 0.40302(16) 0.30179(8) 0.75397(9) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.17011(17) 0.31395(8) 0.74892(9) 0.0178(4) Uani 1 1 d . . . . .
N7 N 0.29926(16) 0.40038(9) 0.64904(9) 0.0196(4) Uani 1 1 d . . . . .
N8 N 0.24016(16) 0.29657(8) 0.59073(9) 0.0160(4) Uani 1 1 d . . . . .
N9 N 0.53480(16) 0.31969(8) 0.60792(9) 0.0173(4) Uani 1 1 d . . . . .
N10 N 0.44600(16) 0.30649(9) 0.48501(9) 0.0183(4) Uani 1 1 d . . . . .
N11 N 0.62634(16) 0.19673(9) 0.54143(9) 0.0182(4) Uani 1 1 d . . . . .
N12 N 0.40045(16) 0.17378(8) 0.55522(9) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.64579(19) 0.23289(10) 0.70666(10) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.75757(19) 0.21082(11) 0.70243(11) 0.0204(5) Uani 1 1 d . . . . .
H2 H 0.827082 0.232990 0.707243 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7483(2) 0.14981(11) 0.68975(11) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.809999 0.122753 0.684008 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6312(2) 0.13680(10) 0.68724(11) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.5699(2) 0.08121(11) 0.67742(11) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.6219(2) 0.02819(11) 0.65775(12) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.702364 0.026695 0.650707 0.029 Uiso 1 1 calc R . . . .
C7 C 0.5542(2) -0.02161(11) 0.64883(13) 0.0289(6) Uani 1 1 d . . . . .
H7 H 0.588105 -0.057791 0.635409 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4366(2) -0.01917(12) 0.65940(14) 0.0304(6) Uani 1 1 d . . . . .
H8 H 0.389172 -0.053337 0.653817 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3908(2) 0.03437(11) 0.67822(13) 0.0262(5) Uani 1 1 d . . . . .
H9 H 0.310215 0.036795 0.684758 0.031 Uiso 1 1 calc R . . . .
C10 C 0.4277(2) 0.16065(11) 0.86507(12) 0.0217(5) Uani 1 1 d . . . . .
H10 H 0.509124 0.158334 0.862117 0.026 Uiso 1 1 calc R . . . .
C11 C 0.3816(2) 0.16057(11) 0.92576(12) 0.0234(5) Uani 1 1 d . . . . .
H11 H 0.430094 0.158015 0.963914 0.028 Uiso 1 1 calc R . . . .
C12 C 0.2622(2) 0.16432(10) 0.92990(12) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.228117 0.164264 0.971165 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1937(2) 0.16813(10) 0.87372(11) 0.0188(5) Uani 1 1 d . . . . .
H13 H 0.112128 0.170951 0.875920 0.023 Uiso 1 1 calc R . . . .
C14 C 0.24593(19) 0.16778(10) 0.81341(11) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.18162(19) 0.17223(10) 0.75183(11) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.0638(2) 0.17009(11) 0.73738(12) 0.0203(5) Uani 1 1 d . . . . .
H16 H 0.004057 0.165591 0.767355 0.024 Uiso 1 1 calc R . . . .
C17 C 0.0506(2) 0.17591(11) 0.66943(12) 0.0210(5) Uani 1 1 d . . . . .
H17 H -0.020183 0.176354 0.644635 0.025 Uiso 1 1 calc R . . . .
C18 C 0.16093(19) 0.18091(10) 0.64534(11) 0.0172(5) Uani 1 1 d . . . . .
C19 C 0.61228(19) 0.29617(10) 0.72208(11) 0.0170(5) Uani 1 1 d . . . . .
H19 H 0.681724 0.313168 0.745628 0.020 Uiso 1 1 calc R . . . .
C20 C 0.18823(19) 0.18825(10) 0.57431(11) 0.0177(5) Uani 1 1 d . . . . .
H20 H 0.120555 0.170672 0.549628 0.021 Uiso 1 1 calc R . . . .
C21 C 0.51765(19) 0.29928(10) 0.77052(11) 0.0174(5) Uani 1 1 d . . . . .
C22 C 0.5342(2) 0.30102(11) 0.83778(11) 0.0209(5) Uani 1 1 d . . . . .
H22 H 0.606125 0.299321 0.861429 0.025 Uiso 1 1 calc R . . . .
C23 C 0.4246(2) 0.30576(11) 0.86412(11) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.407902 0.308133 0.908895 0.025 Uiso 1 1 calc R . . . .
C24 C 0.3455(2) 0.30630(10) 0.81176(11) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.2213(2) 0.31207(10) 0.80948(11) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.1546(2) 0.31604(10) 0.86469(12) 0.0203(5) Uani 1 1 d . . . . .
H26 H 0.190438 0.314787 0.906945 0.024 Uiso 1 1 calc R . . . .
C27 C 0.0365(2) 0.32177(11) 0.85718(12) 0.0226(5) Uani 1 1 d . . . . .
H27 H -0.009421 0.325437 0.894274 0.027 Uiso 1 1 calc R . . . .
C28 C -0.0154(2) 0.32218(11) 0.79495(13) 0.0235(5) Uani 1 1 d . . . . .
H28 H -0.096843 0.325278 0.788854 0.028 Uiso 1 1 calc R . . . .
C29 C 0.0547(2) 0.31795(11) 0.74253(12) 0.0221(5) Uani 1 1 d . . . . .
H29 H 0.019780 0.317872 0.700004 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3337(2) 0.44948(11) 0.68096(12) 0.0254(5) Uani 1 1 d . . . . .
H30 H 0.362137 0.445845 0.724676 0.031 Uiso 1 1 calc R . . . .
C31 C 0.3294(2) 0.50489(11) 0.65307(13) 0.0292(6) Uani 1 1 d . . . . .
H31 H 0.354003 0.539055 0.676853 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2879(2) 0.50943(11) 0.58875(13) 0.0290(6) Uani 1 1 d . . . . .
H32 H 0.283788 0.547167 0.568158 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2529(2) 0.45939(11) 0.55503(12) 0.0235(5) Uani 1 1 d . . . . .
H33 H 0.225114 0.462152 0.511106 0.028 Uiso 1 1 calc R . . . .
C34 C 0.25898(19) 0.40434(10) 0.58663(11) 0.0184(5) Uani 1 1 d . . . . .
C35 C 0.22223(19) 0.34917(10) 0.55677(11) 0.0180(5) Uani 1 1 d . . . . .
C36 C 0.1623(2) 0.33804(11) 0.49845(11) 0.0196(5) Uani 1 1 d . . . . .
H36 H 0.139443 0.366344 0.466253 0.024 Uiso 1 1 calc R . . . .
C37 C 0.14209(19) 0.27649(11) 0.49648(11) 0.0196(5) Uani 1 1 d . . . . .
H37 H 0.102775 0.255251 0.462454 0.024 Uiso 1 1 calc R . . . .
C38 C 0.19046(19) 0.25237(10) 0.55371(11) 0.0166(5) Uani 1 1 d . . . . .
C39 C 0.59224(19) 0.33621(10) 0.66361(11) 0.0171(5) Uani 1 1 d . . . . .
C40 C 0.6276(2) 0.39495(11) 0.65861(12) 0.0223(5) Uani 1 1 d . . . . .
H40 H 0.668962 0.417203 0.691035 0.027 Uiso 1 1 calc R . . . .
C41 C 0.5908(2) 0.41530(11) 0.59678(12) 0.0225(5) Uani 1 1 d . . . . .
H41 H 0.602414 0.453775 0.579266 0.027 Uiso 1 1 calc R . . . .
C42 C 0.53408(19) 0.36810(10) 0.56631(11) 0.0184(5) Uani 1 1 d . . . . .
C43 C 0.48002(19) 0.36207(10) 0.50196(11) 0.0186(5) Uani 1 1 d . . . . .
C44 C 0.4606(2) 0.40956(11) 0.45876(12) 0.0232(5) Uani 1 1 d . . . . .
H44 H 0.486416 0.448360 0.470127 0.028 Uiso 1 1 calc R . . . .
C45 C 0.4039(2) 0.39954(12) 0.39987(12) 0.0264(5) Uani 1 1 d . . . . .
H45 H 0.390812 0.431401 0.370259 0.032 Uiso 1 1 calc R . . . .
C46 C 0.3658(2) 0.34257(12) 0.38370(12) 0.0243(5) Uani 1 1 d . . . . .
H46 H 0.325052 0.334994 0.343639 0.029 Uiso 1 1 calc R . . . .
C47 C 0.3891(2) 0.29749(11) 0.42772(11) 0.0217(5) Uani 1 1 d . . . . .
H47 H 0.363873 0.258434 0.417067 0.026 Uiso 1 1 calc R . . . .
C48 C 0.7387(2) 0.21117(11) 0.54197(11) 0.0210(5) Uani 1 1 d . . . . .
H48 H 0.760792 0.250617 0.553000 0.025 Uiso 1 1 calc R . . . .
C49 C 0.8233(2) 0.17069(12) 0.52705(11) 0.0252(5) Uani 1 1 d . . . . .
H49 H 0.902382 0.181909 0.527748 0.030 Uiso 1 1 calc R . . . .
C50 C 0.7896(2) 0.11314(12) 0.51101(12) 0.0262(5) Uani 1 1 d . . . . .
H50 H 0.845685 0.084639 0.499428 0.031 Uiso 1 1 calc R . . . .
C51 C 0.6751(2) 0.09754(11) 0.51194(12) 0.0235(5) Uani 1 1 d . . . . .
H51 H 0.651687 0.058111 0.501671 0.028 Uiso 1 1 calc R . . . .
C52 C 0.5927(2) 0.14040(11) 0.52822(11) 0.0195(5) Uani 1 1 d . . . . .
C53 C 0.4707(2) 0.12880(10) 0.53271(11) 0.0190(5) Uani 1 1 d . . . . .
C54 C 0.4044(2) 0.07944(11) 0.51733(13) 0.0267(5) Uani 1 1 d . . . . .
H54 H 0.430879 0.042675 0.500879 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2899(2) 0.09431(11) 0.53081(13) 0.0265(5) Uani 1 1 d . . . . .
H55 H 0.224092 0.069424 0.525163 0.032 Uiso 1 1 calc R . . . .
C56 C 0.2911(2) 0.15222(11) 0.55393(11) 0.0186(5) Uani 1 1 d . . . . .
O1S O 0.8995(3) -0.00357(14) 0.57446(15) 0.0590(8) Uani 0.82 1 d D U P A 1
C2S C 0.9983(4) 0.0291(2) 0.5929(2) 0.0535(11) Uani 0.82 1 d D U P A 1
H2SA H 0.976464 0.070211 0.604358 0.064 Uiso 0.82 1 calc R . P A 1
H2SB H 1.051638 0.030826 0.556542 0.064 Uiso 0.82 1 calc R . P A 1
C3S C 1.0566(4) -0.0011(2) 0.6511(3) 0.0540(13) Uani 0.82 1 d D U P A 1
H3SA H 1.078445 0.028035 0.685512 0.065 Uiso 0.82 1 calc R . P A 1
H3SB H 1.126256 -0.023053 0.638575 0.065 Uiso 0.82 1 calc R . P A 1
C4S C 0.9635(5) -0.0430(2) 0.6734(2) 0.0550(11) Uani 0.82 1 d D U P A 1
H4SA H 0.997264 -0.079439 0.693263 0.066 Uiso 0.82 1 calc R . P A 1
H4SB H 0.912934 -0.023629 0.704736 0.066 Uiso 0.82 1 calc R . P A 1
C5S C 0.8989(5) -0.0565(2) 0.6097(2) 0.0526(12) Uani 0.82 1 d D U P A 1
H5SA H 0.938066 -0.088464 0.585887 0.063 Uiso 0.82 1 calc R . P A 1
H5SB H 0.818848 -0.069134 0.617538 0.063 Uiso 0.82 1 calc R . P A 1
O1T O 0.8766(14) -0.0425(7) 0.6348(7) 0.054(2) Uani 0.18 1 d D U P B 2
C2T C 0.9345(19) -0.0189(11) 0.6894(8) 0.059(3) Uani 0.18 1 d D U P B 2
H2TA H 0.958269 -0.051087 0.719815 0.070 Uiso 0.18 1 calc R . P B 2
H2TB H 0.883206 0.008625 0.712335 0.070 Uiso 0.18 1 calc R . P B 2
C3T C 1.039(2) 0.0138(14) 0.6672(10) 0.057(3) Uani 0.18 1 d D U P B 2
H3TA H 1.110169 -0.002865 0.687873 0.069 Uiso 0.18 1 calc R . P B 2
H3TB H 1.033969 0.056480 0.678242 0.069 Uiso 0.18 1 calc R . P B 2
C4T C 1.037(2) 0.0051(10) 0.5944(9) 0.063(3) Uani 0.18 1 d D U P B 2
H4TA H 1.010658 0.041434 0.571321 0.076 Uiso 0.18 1 calc R . P B 2
H4TB H 1.114793 -0.005728 0.579610 0.076 Uiso 0.18 1 calc R . P B 2
C5T C 0.9532(17) -0.0451(9) 0.5830(8) 0.057(2) Uani 0.18 1 d D U P B 2
H5TA H 0.910600 -0.040149 0.540764 0.069 Uiso 0.18 1 calc R . P B 2
H5TB H 0.994130 -0.083639 0.582997 0.069 Uiso 0.18 1 calc R . P B 2
O1W O 0.7173(9) -0.1411(5) 0.6051(5) 0.032(2) Uani 0.18 1 d . . P C 2
H1WA H 0.768128 -0.116038 0.620959 0.048 Uiso 0.18 1 d G . P C 2
H1WB H 0.663410 -0.121825 0.583367 0.048 Uiso 0.18 1 d G . P C 2
O6S O 0.6317(3) 0.00708(11) 0.91190(12) 0.0754(9) Uani 1 1 d . . . . .
C7S C 0.6006(4) -0.04828(15) 0.94015(17) 0.0529(9) Uani 1 1 d . . . . .
H7SA H 0.537645 -0.042534 0.970761 0.064 Uiso 1 1 calc R . . . .
H7SB H 0.667739 -0.065937 0.964200 0.064 Uiso 1 1 calc R . . . .
C8S C 0.5613(3) -0.08805(15) 0.88498(15) 0.0439(8) Uani 1 1 d . . . . .
H8SA H 0.625314 -0.113207 0.870313 0.053 Uiso 1 1 calc R . . . .
H8SB H 0.496686 -0.113828 0.897641 0.053 Uiso 1 1 calc R . . . .
C9S C 0.5229(3) -0.04460(19) 0.83311(18) 0.0591(10) Uani 1 1 d . . . . .
H9SA H 0.542285 -0.059259 0.789491 0.071 Uiso 1 1 calc R . . . .
H9SB H 0.438513 -0.037880 0.833846 0.071 Uiso 1 1 calc R . . . .
C10S C 0.5865(5) 0.01033(18) 0.8492(2) 0.0894(18) Uani 1 1 d . . . . .
H10A H 0.649630 0.015792 0.818660 0.107 Uiso 1 1 calc R . . . .
H10B H 0.533922 0.044842 0.844891 0.107 Uiso 1 1 calc R . . . .


_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 1.9545(19) . ?
Zn1 N2 2.065(2) . ?
Zn1 N3 2.072(2) . ?
Zn1 N4 1.9585(19) . ?
Zn2 N5 1.9547(19) . ?
Zn2 N6 2.066(2) . ?
Zn2 N7 2.069(2) . ?
Zn2 N8 1.9519(19) . ?
Zn3 N9 1.9455(19) . ?
Zn3 N10 2.080(2) . ?
Zn3 N11 2.081(2) . ?
Zn3 N12 1.9417(19) . ?
N1 C1 1.363(3) . ?
N1 C4 1.387(3) . ?
N2 C5 1.350(3) . ?
N2 C9 1.342(3) . ?
N3 C10 1.348(3) . ?
N3 C14 1.356(3) . ?
N4 C15 1.389(3) . ?
N4 C18 1.362(3) . ?
N5 C21 1.360(3) . ?
N5 C24 1.388(3) . ?
N6 C25 1.360(3) . ?
N6 C29 1.343(3) . ?
N7 C30 1.339(3) . ?
N7 C34 1.353(3) . ?
N8 C35 1.387(3) . ?
N8 C38 1.368(3) . ?
N9 C39 1.355(3) . ?
N9 C42 1.386(3) . ?
N10 C43 1.354(3) . ?
N10 C47 1.344(3) . ?
N11 C48 1.342(3) . ?
N11 C52 1.352(3) . ?
N12 C53 1.390(3) . ?
N12 C56 1.357(3) . ?
C1 C2 1.394(3) . ?
C1 C19 1.514(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.450(3) . ?
C5 C6 1.404(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(3) . ?
C14 C15 1.449(3) . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C20 1.516(3) . ?
C19 H19 1.0000 . ?
C19 C21 1.511(3) . ?
C19 C39 1.514(3) . ?
C20 H20 1.0000 . ?
C20 C38 1.506(3) . ?
C20 C56 1.515(3) . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 C25 1.445(3) . ?
C25 C26 1.401(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(3) . ?
C34 C35 1.443(3) . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(3) . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 C43 1.450(3) . ?
C43 C44 1.404(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.383(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.407(3) . ?
C52 C53 1.445(3) . ?
C53 C54 1.382(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.407(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(3) . ?
O1S C2S 1.401(5) . ?
O1S C5S 1.396(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.514(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.518(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.515(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O1T C2T 1.393(11) . ?
O1T C5T 1.413(10) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.500(12) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.512(12) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C4T C5T 1.503(11) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
O1W H1WA 0.8705 . ?
O1W H1WB 0.8703 . ?
O6S C7S 1.428(4) . ?
O6S C10S 1.376(4) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.503(4) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.503(5) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.472(6) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 84.35(8) . . ?
N1 Zn1 N3 116.24(8) . . ?
N1 Zn1 N4 150.82(8) . . ?
N2 Zn1 N3 106.45(8) . . ?
N4 Zn1 N2 110.21(8) . . ?
N4 Zn1 N3 84.67(8) . . ?
N5 Zn2 N6 84.78(8) . . ?
N5 Zn2 N7 109.83(8) . . ?
N6 Zn2 N7 103.10(7) . . ?
N8 Zn2 N5 152.22(8) . . ?
N8 Zn2 N6 115.91(8) . . ?
N8 Zn2 N7 84.49(8) . . ?
N9 Zn3 N10 84.58(8) . . ?
N9 Zn3 N11 109.19(8) . . ?
N10 Zn3 N11 110.20(7) . . ?
N12 Zn3 N9 152.81(8) . . ?
N12 Zn3 N10 113.79(8) . . ?
N12 Zn3 N11 84.04(8) . . ?
C1 N1 Zn1 141.19(16) . . ?
C1 N1 C4 106.66(19) . . ?
C4 N1 Zn1 110.30(15) . . ?
C5 N2 Zn1 110.36(15) . . ?
C9 N2 Zn1 129.68(17) . . ?
C9 N2 C5 119.9(2) . . ?
C10 N3 Zn1 131.16(16) . . ?
C10 N3 C14 119.0(2) . . ?
C14 N3 Zn1 109.79(15) . . ?
C15 N4 Zn1 110.12(15) . . ?
C18 N4 Zn1 141.91(16) . . ?
C18 N4 C15 106.47(18) . . ?
C21 N5 Zn2 142.43(16) . . ?
C21 N5 C24 106.52(18) . . ?
C24 N5 Zn2 110.16(15) . . ?
C25 N6 Zn2 109.75(15) . . ?
C29 N6 Zn2 130.85(16) . . ?
C29 N6 C25 119.4(2) . . ?
C30 N7 Zn2 130.23(17) . . ?
C30 N7 C34 119.8(2) . . ?
C34 N7 Zn2 109.97(15) . . ?
C35 N8 Zn2 110.38(15) . . ?
C38 N8 Zn2 140.91(16) . . ?
C38 N8 C35 106.81(18) . . ?
C39 N9 Zn3 140.46(16) . . ?
C39 N9 C42 107.31(19) . . ?
C42 N9 Zn3 110.55(15) . . ?
C43 N10 Zn3 109.52(15) . . ?
C47 N10 Zn3 130.67(17) . . ?
C47 N10 C43 119.6(2) . . ?
C48 N11 Zn3 129.93(17) . . ?
C48 N11 C52 120.1(2) . . ?
C52 N11 Zn3 109.95(15) . . ?
C53 N12 Zn3 111.10(15) . . ?
C56 N12 Zn3 140.54(16) . . ?
C56 N12 C53 106.92(19) . . ?
N1 C1 C2 109.8(2) . . ?
N1 C1 C19 123.58(19) . . ?
C2 C1 C19 126.5(2) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.3(2) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C3 109.9(2) . . ?
N1 C4 C5 118.7(2) . . ?
C3 C4 C5 131.4(2) . . ?
N2 C5 C4 115.4(2) . . ?
N2 C5 C6 120.5(2) . . ?
C6 C5 C4 124.1(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(2) . . ?
C9 C8 H8 121.0 . . ?
N2 C9 C8 122.5(2) . . ?
N2 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N3 C10 H10 118.6 . . ?
N3 C10 C11 122.8(2) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 121.0(2) . . ?
N3 C14 C15 115.8(2) . . ?
C13 C14 C15 123.3(2) . . ?
N4 C15 C14 119.0(2) . . ?
C16 C15 N4 110.1(2) . . ?
C16 C15 C14 130.9(2) . . ?
C15 C16 H16 126.9 . . ?
C15 C16 C17 106.2(2) . . ?
C17 C16 H16 126.9 . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 107.1(2) . . ?
C18 C17 H17 126.5 . . ?
N4 C18 C17 110.1(2) . . ?
N4 C18 C20 124.49(19) . . ?
C17 C18 C20 125.4(2) . . ?
C1 C19 H19 104.7 . . ?
C1 C19 C39 115.29(19) . . ?
C21 C19 C1 112.34(18) . . ?
C21 C19 H19 104.7 . . ?
C21 C19 C39 113.75(19) . . ?
C39 C19 H19 104.7 . . ?
C18 C20 H20 105.0 . . ?
C38 C20 C18 112.48(19) . . ?
C38 C20 H20 105.0 . . ?
C38 C20 C56 114.46(19) . . ?
C56 C20 C18 113.80(19) . . ?
C56 C20 H20 105.0 . . ?
N5 C21 C19 124.3(2) . . ?
N5 C21 C22 110.2(2) . . ?
C22 C21 C19 125.5(2) . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 107.0(2) . . ?
C23 C22 H22 126.5 . . ?
C22 C23 H23 126.8 . . ?
C24 C23 C22 106.4(2) . . ?
C24 C23 H23 126.8 . . ?
N5 C24 C25 119.3(2) . . ?
C23 C24 N5 109.9(2) . . ?
C23 C24 C25 130.9(2) . . ?
N6 C25 C24 115.6(2) . . ?
N6 C25 C26 120.4(2) . . ?
C26 C25 C24 124.0(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.1(2) . . ?
C29 C28 H28 120.9 . . ?
N6 C29 C28 122.9(2) . . ?
N6 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
N7 C30 H30 118.7 . . ?
N7 C30 C31 122.7(2) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(2) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
N7 C34 C33 120.6(2) . . ?
N7 C34 C35 115.7(2) . . ?
C33 C34 C35 123.7(2) . . ?
N8 C35 C34 119.0(2) . . ?
C36 C35 N8 110.0(2) . . ?
C36 C35 C34 130.9(2) . . ?
C35 C36 H36 126.8 . . ?
C35 C36 C37 106.3(2) . . ?
C37 C36 H36 126.8 . . ?
C36 C37 H37 126.3 . . ?
C38 C37 C36 107.3(2) . . ?
C38 C37 H37 126.3 . . ?
N8 C38 C20 123.6(2) . . ?
N8 C38 C37 109.5(2) . . ?
C37 C38 C20 126.9(2) . . ?
N9 C39 C19 124.3(2) . . ?
N9 C39 C40 109.6(2) . . ?
C40 C39 C19 126.1(2) . . ?
C39 C40 H40 126.3 . . ?
C39 C40 C41 107.3(2) . . ?
C41 C40 H40 126.3 . . ?
C40 C41 H41 126.8 . . ?
C42 C41 C40 106.4(2) . . ?
C42 C41 H41 126.8 . . ?
N9 C42 C41 109.4(2) . . ?
N9 C42 C43 118.9(2) . . ?
C41 C42 C43 131.7(2) . . ?
N10 C43 C42 115.7(2) . . ?
N10 C43 C44 120.2(2) . . ?
C44 C43 C42 124.1(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 117.9(2) . . ?
C47 C46 H46 121.0 . . ?
N10 C47 C46 122.8(2) . . ?
N10 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
N11 C48 H48 118.8 . . ?
N11 C48 C49 122.4(2) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.2(2) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.5(2) . . ?
C52 C51 H51 120.3 . . ?
N11 C52 C51 119.9(2) . . ?
N11 C52 C53 115.6(2) . . ?
C51 C52 C53 124.5(2) . . ?
N12 C53 C52 118.5(2) . . ?
C54 C53 N12 109.6(2) . . ?
C54 C53 C52 131.9(2) . . ?
C53 C54 H54 126.7 . . ?
C53 C54 C55 106.5(2) . . ?
C55 C54 H54 126.7 . . ?
C54 C55 H55 126.5 . . ?
C56 C55 C54 107.1(2) . . ?
C56 C55 H55 126.5 . . ?
N12 C56 C20 123.2(2) . . ?
N12 C56 C55 109.9(2) . . ?
C55 C56 C20 126.9(2) . . ?
C5S O1S C2S 109.1(3) . . ?
O1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 110.0 . . ?
O1S C2S C3S 108.4(4) . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
C2S C3S C4S 102.5(3) . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C3S C4S H4SA 111.5 . . ?
C3S C4S H4SB 111.5 . . ?
H4SA C4S H4SB 109.3 . . ?
C5S C4S C3S 101.4(4) . . ?
C5S C4S H4SA 111.5 . . ?
C5S C4S H4SB 111.5 . . ?
O1S C5S C4S 105.4(3) . . ?
O1S C5S H5SA 110.7 . . ?
O1S C5S H5SB 110.7 . . ?
C4S C5S H5SA 110.7 . . ?
C4S C5S H5SB 110.7 . . ?
H5SA C5S H5SB 108.8 . . ?
C2T O1T C5T 109.1(13) . . ?
O1T C2T H2TA 110.1 . . ?
O1T C2T H2TB 110.1 . . ?
O1T C2T C3T 108.1(13) . . ?
H2TA C2T H2TB 108.4 . . ?
C3T C2T H2TA 110.1 . . ?
C3T C2T H2TB 110.1 . . ?
C2T C3T H3TA 110.7 . . ?
C2T C3T H3TB 110.7 . . ?
C2T C3T C4T 105.0(13) . . ?
H3TA C3T H3TB 108.8 . . ?
C4T C3T H3TA 110.7 . . ?
C4T C3T H3TB 110.7 . . ?
C3T C4T H4TA 111.0 . . ?
C3T C4T H4TB 111.0 . . ?
H4TA C4T H4TB 109.0 . . ?
C5T C4T C3T 103.6(13) . . ?
C5T C4T H4TA 111.0 . . ?
C5T C4T H4TB 111.0 . . ?
O1T C5T C4T 105.9(13) . . ?
O1T C5T H5TA 110.6 . . ?
O1T C5T H5TB 110.6 . . ?
C4T C5T H5TA 110.6 . . ?
C4T C5T H5TB 110.6 . . ?
H5TA C5T H5TB 108.7 . . ?
H1WA O1W H1WB 109.4 . . ?
C10S O6S C7S 109.6(3) . . ?
O6S C7S H7SA 110.4 . . ?
O6S C7S H7SB 110.4 . . ?
O6S C7S C8S 106.7(3) . . ?
H7SA C7S H7SB 108.6 . . ?
C8S C7S H7SA 110.4 . . ?
C8S C7S H7SB 110.4 . . ?
C7S C8S H8SA 111.2 . . ?
C7S C8S H8SB 111.2 . . ?
H8SA C8S H8SB 109.1 . . ?
C9S C8S C7S 102.8(3) . . ?
C9S C8S H8SA 111.2 . . ?
C9S C8S H8SB 111.2 . . ?
C8S C9S H9SA 110.8 . . ?
C8S C9S H9SB 110.8 . . ?
H9SA C9S H9SB 108.9 . . ?
C10S C9S C8S 104.7(3) . . ?
C10S C9S H9SA 110.8 . . ?
C10S C9S H9SB 110.8 . . ?
O6S C10S C9S 109.7(3) . . ?
O6S C10S H10A 109.7 . . ?
O6S C10S H10B 109.7 . . ?
C9S C10S H10A 109.7 . . ?
C9S C10S H10B 109.7 . . ?
H10A C10S H10B 108.2 . . ?

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 N1 C1 C2 161.21(19) . . . . ?
Zn1 N1 C1 C19 -16.0(4) . . . . ?
Zn1 N1 C4 C3 -167.70(15) . . . . ?
Zn1 N1 C4 C5 11.0(2) . . . . ?
Zn1 N2 C5 C4 0.9(2) . . . . ?
Zn1 N2 C5 C6 -178.30(18) . . . . ?
Zn1 N2 C9 C8 178.2(2) . . . . ?
Zn1 N3 C10 C11 177.38(18) . . . . ?
Zn1 N3 C14 C13 -177.78(17) . . . . ?
Zn1 N3 C14 C15 1.5(2) . . . . ?
Zn1 N4 C15 C14 9.5(2) . . . . ?
Zn1 N4 C15 C16 -169.84(16) . . . . ?
Zn1 N4 C18 C17 164.4(2) . . . . ?
Zn1 N4 C18 C20 -16.7(4) . . . . ?
Zn2 N5 C21 C19 -10.7(4) . . . . ?
Zn2 N5 C21 C22 168.3(2) . . . . ?
Zn2 N5 C24 C23 -172.56(15) . . . . ?
Zn2 N5 C24 C25 5.9(2) . . . . ?
Zn2 N6 C25 C24 -3.6(2) . . . . ?
Zn2 N6 C25 C26 175.98(17) . . . . ?
Zn2 N6 C29 C28 -175.22(18) . . . . ?
Zn2 N7 C30 C31 -179.15(19) . . . . ?
Zn2 N7 C34 C33 179.62(17) . . . . ?
Zn2 N7 C34 C35 0.6(2) . . . . ?
Zn2 N8 C35 C34 8.0(2) . . . . ?
Zn2 N8 C35 C36 -168.17(15) . . . . ?
Zn2 N8 C38 C20 -16.8(4) . . . . ?
Zn2 N8 C38 C37 162.02(19) . . . . ?
Zn3 N9 C39 C19 -17.4(4) . . . . ?
Zn3 N9 C39 C40 163.35(19) . . . . ?
Zn3 N9 C42 C41 -168.92(16) . . . . ?
Zn3 N9 C42 C43 10.1(2) . . . . ?
Zn3 N10 C43 C42 0.9(2) . . . . ?
Zn3 N10 C43 C44 -178.05(17) . . . . ?
Zn3 N10 C47 C46 175.83(17) . . . . ?
Zn3 N11 C48 C49 -179.98(17) . . . . ?
Zn3 N11 C52 C51 178.87(17) . . . . ?
Zn3 N11 C52 C53 -1.6(2) . . . . ?
Zn3 N12 C53 C52 9.9(3) . . . . ?
Zn3 N12 C53 C54 -169.05(17) . . . . ?
Zn3 N12 C56 C20 -15.3(4) . . . . ?
Zn3 N12 C56 C55 163.9(2) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 C1 C19 C21 41.1(3) . . . . ?
N1 C1 C19 C39 -91.4(3) . . . . ?
N1 C4 C5 N2 -8.0(3) . . . . ?
N1 C4 C5 C6 171.1(2) . . . . ?
N2 C5 C6 C7 0.3(4) . . . . ?
N3 C10 C11 C12 -0.4(4) . . . . ?
N3 C14 C15 N4 -7.5(3) . . . . ?
N3 C14 C15 C16 171.7(2) . . . . ?
N4 C15 C16 C17 0.1(3) . . . . ?
N4 C18 C20 C38 -90.2(3) . . . . ?
N4 C18 C20 C56 42.0(3) . . . . ?
N5 C21 C22 C23 -0.9(3) . . . . ?
N5 C24 C25 N6 -1.4(3) . . . . ?
N5 C24 C25 C26 179.0(2) . . . . ?
N6 C25 C26 C27 0.1(3) . . . . ?
N7 C30 C31 C32 -0.3(4) . . . . ?
N7 C34 C35 N8 -5.9(3) . . . . ?
N7 C34 C35 C36 169.4(2) . . . . ?
N8 C35 C36 C37 0.3(3) . . . . ?
N9 C39 C40 C41 -0.4(3) . . . . ?
N9 C42 C43 N10 -7.5(3) . . . . ?
N9 C42 C43 C44 171.4(2) . . . . ?
N10 C43 C44 C45 1.8(3) . . . . ?
N11 C48 C49 C50 0.0(3) . . . . ?
N11 C52 C53 N12 -5.4(3) . . . . ?
N11 C52 C53 C54 173.2(3) . . . . ?
N12 C53 C54 C55 -0.1(3) . . . . ?
C1 N1 C4 C3 0.2(3) . . . . ?
C1 N1 C4 C5 178.9(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C19 C21 N5 -92.1(3) . . . . ?
C1 C19 C21 C22 89.0(3) . . . . ?
C1 C19 C39 N9 42.0(3) . . . . ?
C1 C19 C39 C40 -138.9(2) . . . . ?
C2 C1 C19 C21 -135.6(2) . . . . ?
C2 C1 C19 C39 91.9(3) . . . . ?
C2 C3 C4 N1 0.2(3) . . . . ?
C2 C3 C4 C5 -178.2(2) . . . . ?
C3 C4 C5 N2 170.3(2) . . . . ?
C3 C4 C5 C6 -10.6(4) . . . . ?
C4 N1 C1 C2 -0.5(2) . . . . ?
C4 N1 C1 C19 -177.7(2) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C5 N2 C9 C8 1.4(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 N2 -1.2(4) . . . . ?
C9 N2 C5 C4 178.3(2) . . . . ?
C9 N2 C5 C6 -0.9(3) . . . . ?
C10 N3 C14 C13 -0.4(3) . . . . ?
C10 N3 C14 C15 178.9(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 N3 -0.1(3) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
C13 C14 C15 N4 171.7(2) . . . . ?
C13 C14 C15 C16 -9.1(4) . . . . ?
C14 N3 C10 C11 0.6(3) . . . . ?
C14 C15 C16 C17 -179.2(2) . . . . ?
C15 N4 C18 C17 0.9(3) . . . . ?
C15 N4 C18 C20 179.9(2) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 N4 -0.8(3) . . . . ?
C16 C17 C18 C20 -179.8(2) . . . . ?
C17 C18 C20 C38 88.6(3) . . . . ?
C17 C18 C20 C56 -139.2(2) . . . . ?
C18 N4 C15 C14 178.8(2) . . . . ?
C18 N4 C15 C16 -0.6(3) . . . . ?
C18 C20 C38 N8 42.2(3) . . . . ?
C18 C20 C38 C37 -136.4(2) . . . . ?
C18 C20 C56 N12 -92.1(3) . . . . ?
C18 C20 C56 C55 88.9(3) . . . . ?
C19 C1 C2 C3 177.7(2) . . . . ?
C19 C21 C22 C23 178.0(2) . . . . ?
C19 C39 C40 C41 -179.6(2) . . . . ?
C21 N5 C24 C23 -0.8(3) . . . . ?
C21 N5 C24 C25 177.7(2) . . . . ?
C21 C19 C39 N9 -89.8(3) . . . . ?
C21 C19 C39 C40 89.3(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 N5 0.2(3) . . . . ?
C22 C23 C24 C25 -178.0(2) . . . . ?
C23 C24 C25 N6 176.7(2) . . . . ?
C23 C24 C25 C26 -2.9(4) . . . . ?
C24 N5 C21 C19 -177.9(2) . . . . ?
C24 N5 C21 C22 1.1(3) . . . . ?
C24 C25 C26 C27 179.6(2) . . . . ?
C25 N6 C29 C28 2.1(3) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C27 C28 C29 N6 -0.5(4) . . . . ?
C29 N6 C25 C24 178.5(2) . . . . ?
C29 N6 C25 C26 -1.9(3) . . . . ?
C30 N7 C34 C33 0.0(3) . . . . ?
C30 N7 C34 C35 -179.0(2) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 N7 -0.4(3) . . . . ?
C32 C33 C34 C35 178.5(2) . . . . ?
C33 C34 C35 N8 175.1(2) . . . . ?
C33 C34 C35 C36 -9.6(4) . . . . ?
C34 N7 C30 C31 0.4(4) . . . . ?
C34 C35 C36 C37 -175.4(2) . . . . ?
C35 N8 C38 C20 -178.4(2) . . . . ?
C35 N8 C38 C37 0.5(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 N8 -0.3(3) . . . . ?
C36 C37 C38 C20 178.5(2) . . . . ?
C38 N8 C35 C34 175.8(2) . . . . ?
C38 N8 C35 C36 -0.4(2) . . . . ?
C38 C20 C56 N12 39.2(3) . . . . ?
C38 C20 C56 C55 -139.8(2) . . . . ?
C39 N9 C42 C41 -0.5(3) . . . . ?
C39 N9 C42 C43 178.5(2) . . . . ?
C39 C19 C21 N5 41.1(3) . . . . ?
C39 C19 C21 C22 -137.7(2) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 N9 0.3(3) . . . . ?
C40 C41 C42 C43 -178.6(2) . . . . ?
C41 C42 C43 N10 171.3(2) . . . . ?
C41 C42 C43 C44 -9.8(4) . . . . ?
C42 N9 C39 C19 179.8(2) . . . . ?
C42 N9 C39 C40 0.6(3) . . . . ?
C42 C43 C44 C45 -177.1(2) . . . . ?
C43 N10 C47 C46 1.8(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C47 -1.4(4) . . . . ?
C45 C46 C47 N10 0.3(4) . . . . ?
C47 N10 C43 C42 176.2(2) . . . . ?
C47 N10 C43 C44 -2.8(3) . . . . ?
C48 N11 C52 C51 -3.1(3) . . . . ?
C48 N11 C52 C53 176.4(2) . . . . ?
C48 C49 C50 C51 -1.7(4) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
C50 C51 C52 N11 1.4(3) . . . . ?
C50 C51 C52 C53 -178.0(2) . . . . ?
C51 C52 C53 N12 174.0(2) . . . . ?
C51 C52 C53 C54 -7.3(4) . . . . ?
C52 N11 C48 C49 2.4(3) . . . . ?
C52 C53 C54 C55 -178.9(3) . . . . ?
C53 N12 C56 C20 -179.4(2) . . . . ?
C53 N12 C56 C55 -0.2(3) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 N12 0.1(3) . . . . ?
C54 C55 C56 C20 179.3(2) . . . . ?
C56 N12 C53 C52 179.1(2) . . . . ?
C56 N12 C53 C54 0.2(3) . . . . ?
C56 C20 C38 N8 -89.7(3) . . . . ?
C56 C20 C38 C37 91.7(3) . . . . ?
O1S C2S C3S C4S -14.8(6) . . . . ?
C2S O1S C5S C4S 28.6(6) . . . . ?
C2S C3S C4S C5S 30.0(5) . . . . ?
C3S C4S C5S O1S -36.6(6) . . . . ?
C5S O1S C2S C3S -8.5(6) . . . . ?
O1T C2T C3T C4T -2(3) . . . . ?
C2T O1T C5T C4T -29(2) . . . . ?
C2T C3T C4T C5T -15(3) . . . . ?
C3T C4T C5T O1T 27(3) . . . . ?
C5T O1T C2T C3T 19(3) . . . . ?
O6S C7S C8S C9S -24.7(4) . . . . ?
C7S O6S C10S C9S -0.5(6) . . . . ?
C7S C8S C9S C10S 23.8(4) . . . . ?
C8S C9S C10S O6S -15.3(5) . . . . ?
C10S O6S C7S C8S 16.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Fe2ZnTPM2
_database_code_depnum_ccdc_archive 'CCDC 1991356'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-04-18 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Fe2 N12 Zn1, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H54 Fe2 N12 O2 Zn'
_chemical_formula_weight         1200.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6640(7)
_cell_length_b                   22.4568(14)
_cell_length_c                   20.4213(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.781(3)
_cell_angle_gamma                90
_cell_volume                     5346.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      69.995
_cell_measurement_theta_min      3.792
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.2650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0721 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.6899. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            145466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.174
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10023
_reflns_number_total             10131
_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       
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.059
_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)+(0.0327P)²+6.2165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O6S \\sim C7S \\sim C8S \\sim C9S \\sim C10S \\sim O6T \\sim C7T \\sim C8T
\\sim C9T \\sim C10T: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.01
O1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim O1T \\sim C2T \\sim C3T \\sim
C4T \\sim C5T: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(Zn1) = Uanis(Fe1)
Uanis(Zn2) = Uanis(Fe2)
Uanis(Zn3) = Uanis(Fe3)
Uanis(O6T) = Uanis(O6S)
3. Rigid body (RIGU) restrains
 O6S, C7S, C8S, C9S, C10S, O6T, C7T, C8T, C9T, C10T
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O1S, C2S, C3S, C4S, C5S, O1T, C2T, C3T, C4T, C5T
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{O1S, C2S, C3S, C4S, C5S} sigma for 1-2: 0.005, 1-3: 0.04
as
{O1T, C2T, C3T, C4T, C5T}
{O6S, C7S, C8S, C9S, C10S} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6T, C7T, C8T, C9T, C10T}
5. Others
 Sof(O6T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(C9T)=
 Sof(H9TA)=Sof(H9TB)=Sof(C10T)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(O6S)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(C9S)=
 Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(O1T)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=
 Sof(H4TA)=Sof(H4TB)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(2)
 Sof(O1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=
 Sof(H4SA)=Sof(H4SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=FVAR(2)
 Fixed Sof: Fe1(0.66666) Fe2(0.66666) Fe3(0.66666) Zn1(0.33333) Zn2(0.33333)
 Zn3(0.33333)
6.a Ternary CH refined with riding coordinates:
 C46(H46), C56(H56)
6.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C7S(H7SA,
 H7SB), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10A,H10B), C2T(H2TA,H2TB),
 C3T(H3TA,H3TB), C4T(H4TA,H4TB), C5T(H5TA,H5TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB),
  C9T(H9TA,H9TB), C10T(H10C,H10D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C47(H47), C48(H48),
  C49(H49), C50(H50), C53(H53), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.5951(4) 0.82274(16) 0.2916(2) 0.0157(3) Uani 0.6667 1 d . . P A 1
Fe2 Fe 0.5263(3) 0.75043(17) 0.43221(19) 0.0145(3) Uani 0.6667 1 d . . P B 1
Fe3 Fe 0.6978(4) 0.69342(16) 0.3238(2) 0.0166(3) Uani 0.6667 1 d . . P C 1
Zn1 Zn 0.5926(6) 0.8299(3) 0.2875(4) 0.0157(3) Uani 0.3333 1 d . . P A 3
Zn2 Zn 0.5136(5) 0.7507(3) 0.4376(3) 0.0145(3) Uani 0.3333 1 d . . P B 3
Zn3 Zn 0.7018(6) 0.6858(3) 0.3200(3) 0.0166(3) Uani 0.3333 1 d . . P C 3
N1 N 0.54529(14) 0.91166(7) 0.31407(8) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.42967(13) 0.80789(7) 0.30142(7) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.64093(13) 0.83139(7) 0.19225(8) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.76164(13) 0.81883(7) 0.30740(8) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.37819(13) 0.80253(7) 0.45574(7) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.60210(13) 0.82737(7) 0.44432(7) 0.0171(3) Uani 1 1 d . . . . .
N7 N 0.55449(13) 0.69272(7) 0.51334(8) 0.0179(3) Uani 1 1 d . . . . .
N8 N 0.46351(13) 0.67756(7) 0.39091(7) 0.0162(3) Uani 1 1 d . . . . .
N9 N 0.82452(14) 0.68710(7) 0.25147(8) 0.0188(3) Uani 1 1 d . . . . .
N10 N 0.59273(13) 0.69686(7) 0.24514(7) 0.0157(3) Uani 1 1 d . . . . .
N11 N 0.69624(14) 0.60222(7) 0.35353(8) 0.0212(3) Uani 1 1 d . . . . .
N12 N 0.75942(13) 0.70503(7) 0.41266(7) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.61035(18) 0.96025(9) 0.32383(11) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.690924 0.956935 0.319363 0.034 Uiso 1 1 calc R . . . .
C2 C 0.5652(2) 1.01482(10) 0.34007(11) 0.0323(5) Uani 1 1 d . . . . .
H2 H 0.613391 1.048536 0.346632 0.039 Uiso 1 1 calc R . . . .
C3 C 0.4470(2) 1.01914(9) 0.34658(11) 0.0320(5) Uani 1 1 d . . . . .
H3 H 0.413260 1.056164 0.357583 0.038 Uiso 1 1 calc R . . . .
C4 C 0.37947(18) 0.96949(9) 0.33700(10) 0.0267(4) Uani 1 1 d . . . . .
H4 H 0.298796 0.972011 0.341507 0.032 Uiso 1 1 calc R . . . .
C5 C 0.43028(16) 0.91521(9) 0.32057(9) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.36800(16) 0.86001(8) 0.31026(9) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.25154(16) 0.84823(9) 0.30555(9) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.190914 0.876106 0.309625 0.025 Uiso 1 1 calc R . . . .
C8 C 0.24084(16) 0.78683(9) 0.29356(9) 0.0210(4) Uani 1 1 d . . . . .
H8 H 0.171208 0.765212 0.288017 0.025 Uiso 1 1 calc R . . . .
C9 C 0.35088(15) 0.76368(8) 0.29131(9) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.57601(17) 0.83355(9) 0.13688(10) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.494943 0.833882 0.140136 0.028 Uiso 1 1 calc R . . . .
C11 C 0.62180(18) 0.83530(9) 0.07545(10) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.573468 0.837353 0.037205 0.031 Uiso 1 1 calc R . . . .
C12 C 0.74054(17) 0.83399(9) 0.07088(9) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.774489 0.834858 0.029205 0.026 Uiso 1 1 calc R . . . .
C13 C 0.80878(16) 0.83142(8) 0.12735(9) 0.0189(4) Uani 1 1 d . . . . .
H13 H 0.889957 0.830451 0.124886 0.023 Uiso 1 1 calc R . . . .
C14 C 0.75687(15) 0.83027(8) 0.18822(9) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.82052(16) 0.82750(8) 0.25000(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.93679(17) 0.83283(10) 0.26404(10) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.995713 0.838631 0.233597 0.030 Uiso 1 1 calc R . . . .
C17 C 0.95016(17) 0.82791(10) 0.33243(10) 0.0280(5) Uani 1 1 d . . . . .
H17 H 1.020484 0.829674 0.357108 0.034 Uiso 1 1 calc R . . . .
C18 C 0.84191(16) 0.82002(8) 0.35735(9) 0.0187(4) Uani 1 1 d . . . . .
C19 C 0.26711(17) 0.78733(10) 0.45462(9) 0.0228(4) Uani 1 1 d . . . . .
H19 H 0.246672 0.747604 0.443343 0.027 Uiso 1 1 calc R . . . .
C20 C 0.18108(18) 0.82696(10) 0.46914(10) 0.0281(5) Uani 1 1 d . . . . .
H20 H 0.103015 0.814840 0.468317 0.034 Uiso 1 1 calc R . . . .
C21 C 0.21192(19) 0.88502(10) 0.48498(10) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.154647 0.913237 0.495465 0.036 Uiso 1 1 calc R . . . .
C22 C 0.32556(18) 0.90170(9) 0.48550(10) 0.0266(4) Uani 1 1 d . . . . .
H22 H 0.347248 0.941380 0.496229 0.032 Uiso 1 1 calc R . . . .
C23 C 0.40891(17) 0.85936(8) 0.46999(9) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.53080(17) 0.87133(8) 0.46782(9) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.59576(19) 0.92018(9) 0.48717(11) 0.0279(4) Uani 1 1 d . . . . .
H25 H 0.568155 0.956334 0.504990 0.034 Uiso 1 1 calc R . . . .
C26 C 0.71048(19) 0.90587(9) 0.47532(11) 0.0285(4) Uani 1 1 d . . . . .
H26 H 0.775397 0.930605 0.483592 0.034 Uiso 1 1 calc R . . . .
C27 C 0.71122(16) 0.84888(8) 0.44929(9) 0.0193(4) Uani 1 1 d . . . . .
C28 C 0.61122(16) 0.70244(9) 0.57050(9) 0.0212(4) Uani 1 1 d . . . . .
H28 H 0.637109 0.741660 0.580227 0.025 Uiso 1 1 calc R . . . .
C29 C 0.63370(17) 0.65786(10) 0.61594(10) 0.0254(4) Uani 1 1 d . . . . .
H29 H 0.674264 0.666152 0.655966 0.030 Uiso 1 1 calc R . . . .
C30 C 0.59531(18) 0.60068(10) 0.60138(10) 0.0266(4) Uani 1 1 d . . . . .
H30 H 0.608766 0.569175 0.631704 0.032 Uiso 1 1 calc R . . . .
C31 C 0.53751(17) 0.58994(9) 0.54260(10) 0.0234(4) Uani 1 1 d . . . . .
H31 H 0.510735 0.550999 0.532298 0.028 Uiso 1 1 calc R . . . .
C32 C 0.51844(15) 0.63675(8) 0.49810(9) 0.0179(4) Uani 1 1 d . . . . .
C33 C 0.46305(16) 0.62975(8) 0.43419(9) 0.0186(4) Uani 1 1 d . . . . .
C34 C 0.40321(17) 0.58255(9) 0.40564(10) 0.0234(4) Uani 1 1 d . . . . .
H34 H 0.390369 0.544538 0.424470 0.028 Uiso 1 1 calc R . . . .
C35 C 0.36538(17) 0.60223(9) 0.34323(10) 0.0232(4) Uani 1 1 d . . . . .
H35 H 0.321668 0.579851 0.311856 0.028 Uiso 1 1 calc R . . . .
C36 C 0.40357(15) 0.66028(8) 0.33588(9) 0.0176(4) Uani 1 1 d . . . . .
C37 C 0.93911(17) 0.68435(9) 0.25846(10) 0.0248(4) Uani 1 1 d . . . . .
H37 H 0.972768 0.686140 0.301379 0.030 Uiso 1 1 calc R . . . .
C38 C 1.01034(17) 0.67902(9) 0.20599(11) 0.0259(4) Uani 1 1 d . . . . .
H38 H 1.091209 0.676754 0.212549 0.031 Uiso 1 1 calc R . . . .
C39 C 0.96045(17) 0.67708(9) 0.14332(10) 0.0231(4) Uani 1 1 d . . . . .
H39 H 1.007026 0.672953 0.106248 0.028 Uiso 1 1 calc R . . . .
C40 C 0.84303(17) 0.68118(8) 0.13534(9) 0.0211(4) Uani 1 1 d . . . . .
H40 H 0.808197 0.680670 0.092673 0.025 Uiso 1 1 calc R . . . .
C41 C 0.77529(16) 0.68611(8) 0.19053(9) 0.0170(4) Uani 1 1 d . . . . .
C42 C 0.65160(16) 0.69011(8) 0.18745(9) 0.0183(4) Uani 1 1 d . . . . .
C43 C 0.57427(18) 0.68661(10) 0.13481(10) 0.0277(4) Uani 1 1 d . . . . .
H43 H 0.591881 0.682370 0.089944 0.033 Uiso 1 1 calc R . . . .
C44 C 0.46472(18) 0.69059(10) 0.16090(10) 0.0285(5) Uani 1 1 d . . . . .
H44 H 0.393776 0.689617 0.136778 0.034 Uiso 1 1 calc R . . . .
C45 C 0.47870(16) 0.69618(8) 0.22800(9) 0.0180(4) Uani 1 1 d . . . . .
C46 C 0.38379(15) 0.69985(8) 0.27650(9) 0.0178(4) Uani 1 1 d . . . . .
H46 H 0.315015 0.682622 0.252982 0.021 Uiso 1 1 calc R . . . .
C47 C 0.66069(19) 0.55342(10) 0.32081(10) 0.0294(5) Uani 1 1 d . . . . .
H47 H 0.629463 0.557896 0.277573 0.035 Uiso 1 1 calc R . . . .
C48 C 0.6677(2) 0.49705(10) 0.34742(12) 0.0331(5) Uani 1 1 d . . . . .
H48 H 0.642788 0.463173 0.323013 0.040 Uiso 1 1 calc R . . . .
C49 C 0.71210(19) 0.49131(10) 0.41095(11) 0.0310(5) Uani 1 1 d . . . . .
H49 H 0.717495 0.453069 0.430707 0.037 Uiso 1 1 calc R . . . .
C50 C 0.74834(17) 0.54084(9) 0.44536(10) 0.0238(4) Uani 1 1 d . . . . .
H50 H 0.778535 0.537157 0.488920 0.029 Uiso 1 1 calc R . . . .
C51 C 0.74012(15) 0.59665(9) 0.41534(9) 0.0188(4) Uani 1 1 d . . . . .
C52 C 0.77862(15) 0.65170(8) 0.44577(9) 0.0172(4) Uani 1 1 d . . . . .
C53 C 0.84089(16) 0.66189(9) 0.50327(9) 0.0196(4) Uani 1 1 d . . . . .
H53 H 0.864661 0.633000 0.534842 0.023 Uiso 1 1 calc R . . . .
C54 C 0.86224(16) 0.72371(9) 0.50586(9) 0.0202(4) Uani 1 1 d . . . . .
H54 H 0.903496 0.744428 0.539610 0.024 Uiso 1 1 calc R . . . .
C55 C 0.81160(15) 0.74856(8) 0.44980(9) 0.0173(4) Uani 1 1 d . . . . .
C56 C 0.81417(16) 0.81310(8) 0.42899(9) 0.0189(4) Uani 1 1 d . . . . .
H56 H 0.881026 0.830872 0.453825 0.023 Uiso 1 1 calc R . . . .
O1S O 0.9001(4) 0.99931(18) 0.5769(2) 0.0800(10) Uani 0.645(3) 1 d D U P D 1
C2S C 1.0176(5) 1.0228(3) 0.5911(3) 0.0741(11) Uani 0.645(3) 1 d D U P D 1
H2SA H 1.069526 1.010569 0.556130 0.089 Uiso 0.645(3) 1 calc R . P D 1
H2SB H 1.015881 1.066837 0.592772 0.089 Uiso 0.645(3) 1 calc R . P D 1
C3S C 1.0592(5) 0.9989(3) 0.6545(3) 0.0665(11) Uani 0.645(3) 1 d D U P D 1
H3SA H 1.080968 1.031222 0.685396 0.080 Uiso 0.645(3) 1 calc R . P D 1
H3SB H 1.125683 0.972086 0.649205 0.080 Uiso 0.645(3) 1 calc R . P D 1
C4S C 0.9566(5) 0.9654(3) 0.6771(3) 0.0691(11) Uani 0.645(3) 1 d D U P D 1
H4SA H 0.909314 0.990468 0.705530 0.083 Uiso 0.645(3) 1 calc R . P D 1
H4SB H 0.979902 0.928932 0.701311 0.083 Uiso 0.645(3) 1 calc R . P D 1
C5S C 0.8920(6) 0.9500(3) 0.6139(3) 0.0724(12) Uani 0.645(3) 1 d D U P D 1
H5SA H 0.927531 0.915432 0.592225 0.087 Uiso 0.645(3) 1 calc R . P D 1
H5SB H 0.810871 0.940523 0.622201 0.087 Uiso 0.645(3) 1 calc R . P D 1
O6S O 1.1036(10) 0.4903(5) 0.4187(5) 0.0493(15) Uani 0.441(13) 1 d D U P E 1
C7S C 1.0817(15) 0.5477(6) 0.4471(6) 0.042(3) Uani 0.441(13) 1 d D U P E 1
H7SA H 1.147418 0.559866 0.475862 0.050 Uiso 0.441(13) 1 calc R . P E 1
H7SB H 1.012363 0.545868 0.473738 0.050 Uiso 0.441(13) 1 calc R . P E 1
C8S C 1.064(2) 0.5923(6) 0.3922(8) 0.034(3) Uani 0.441(13) 1 d D U P E 1
H8SA H 1.005749 0.622359 0.402976 0.040 Uiso 0.441(13) 1 calc R . P E 1
H8SB H 1.136799 0.612697 0.382091 0.040 Uiso 0.441(13) 1 calc R . P E 1
C9S C 1.0240(17) 0.5536(5) 0.3368(9) 0.041(3) Uani 0.441(13) 1 d D U P E 1
H9SA H 1.068553 0.561698 0.297347 0.049 Uiso 0.441(13) 1 calc R . P E 1
H9SB H 0.941816 0.560968 0.326177 0.049 Uiso 0.441(13) 1 calc R . P E 1
C10S C 1.0421(9) 0.4894(4) 0.3594(5) 0.044(2) Uani 0.441(13) 1 d D U P E 1
H10A H 0.967109 0.469598 0.364836 0.053 Uiso 0.441(13) 1 calc R . P E 1
H10B H 1.085042 0.466949 0.326393 0.053 Uiso 0.441(13) 1 calc R . P E 1
O1T O 0.9917(6) 0.9638(3) 0.5706(3) 0.0777(12) Uani 0.355(3) 1 d D U P D 2
C2T C 1.0984(8) 0.9745(5) 0.6110(5) 0.0792(15) Uani 0.355(3) 1 d D U P D 2
H2TA H 1.130623 0.935810 0.625708 0.095 Uiso 0.355(3) 1 calc R . P D 2
H2TB H 1.155854 0.994284 0.583712 0.095 Uiso 0.355(3) 1 calc R . P D 2
C3T C 1.0775(10) 1.0115(7) 0.6682(6) 0.0725(14) Uani 0.355(3) 1 d D U P D 2
H3TA H 1.090583 1.054195 0.659018 0.087 Uiso 0.355(3) 1 calc R . P D 2
H3TB H 1.125668 0.999153 0.706564 0.087 Uiso 0.355(3) 1 calc R . P D 2
C4T C 0.9536(9) 0.9985(6) 0.6777(5) 0.0763(14) Uani 0.355(3) 1 d D U P D 2
H4TA H 0.911544 1.035656 0.687029 0.092 Uiso 0.355(3) 1 calc R . P D 2
H4TB H 0.944754 0.970734 0.714873 0.092 Uiso 0.355(3) 1 calc R . P D 2
C5T C 0.9076(10) 0.9705(6) 0.6145(5) 0.0751(13) Uani 0.355(3) 1 d D U P D 2
H5TA H 0.874038 0.931088 0.624234 0.090 Uiso 0.355(3) 1 calc R . P D 2
H5TB H 0.845986 0.995940 0.595278 0.090 Uiso 0.355(3) 1 calc R . P D 2
O6T O 1.1410(8) 0.4979(4) 0.4093(4) 0.0493(15) Uani 0.559(13) 1 d D U P E 2
C7T C 1.1039(11) 0.5523(5) 0.4367(6) 0.042(2) Uani 0.559(13) 1 d D U P E 2
H7TA H 1.169625 0.573997 0.457175 0.051 Uiso 0.559(13) 1 calc R . P E 2
H7TB H 1.046620 0.544803 0.470482 0.051 Uiso 0.559(13) 1 calc R . P E 2
C8T C 1.0513(16) 0.5881(5) 0.3810(7) 0.043(3) Uani 0.559(13) 1 d D U P E 2
H8TA H 0.985593 0.611991 0.395726 0.051 Uiso 0.559(13) 1 calc R . P E 2
H8TB H 1.108447 0.614943 0.361739 0.051 Uiso 0.559(13) 1 calc R . P E 2
C9T C 1.0126(15) 0.5411(6) 0.3329(7) 0.053(3) Uani 0.559(13) 1 d D U P E 2
H9TA H 1.022263 0.554796 0.287337 0.064 Uiso 0.559(13) 1 calc R . P E 2
H9TB H 0.931159 0.530678 0.338809 0.064 Uiso 0.559(13) 1 calc R . P E 2
C10T C 1.0903(10) 0.4884(4) 0.3487(4) 0.060(2) Uani 0.559(13) 1 d D U P E 2
H10C H 1.044843 0.451162 0.348930 0.072 Uiso 0.559(13) 1 calc R . P E 2
H10D H 1.149538 0.484661 0.315329 0.072 Uiso 0.559(13) 1 calc R . P E 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
Fe1 N1 2.133(4) . ?
Fe1 N2 1.974(5) . ?
Fe1 N3 2.124(5) . ?
Fe1 N4 1.962(4) . ?
Fe2 N5 2.154(4) . ?
Fe2 N6 1.953(4) . ?
Fe2 N7 2.121(4) . ?
Fe2 N8 1.972(4) . ?
Fe3 N9 2.126(4) . ?
Fe3 N10 1.991(4) . ?
Fe3 N11 2.137(4) . ?
Fe3 N12 1.949(4) . ?
Zn1 N1 1.996(7) . ?
Zn1 N2 1.993(7) . ?
Zn1 N3 2.043(8) . ?
Zn1 N4 2.016(7) . ?
Zn2 N5 2.005(6) . ?
Zn2 N6 2.010(7) . ?
Zn2 N7 2.066(7) . ?
Zn2 N8 1.978(7) . ?
Zn3 N9 2.033(7) . ?
Zn3 N10 1.973(7) . ?
Zn3 N11 2.001(7) . ?
Zn3 N12 2.035(7) . ?
N1 C1 1.340(3) . ?
N1 C5 1.355(2) . ?
N2 C6 1.389(2) . ?
N2 C9 1.364(2) . ?
N3 C10 1.342(3) . ?
N3 C14 1.358(2) . ?
N4 C15 1.390(2) . ?
N4 C18 1.363(2) . ?
N5 C19 1.339(3) . ?
N5 C23 1.355(3) . ?
N6 C24 1.386(2) . ?
N6 C27 1.362(2) . ?
N7 C28 1.342(2) . ?
N7 C32 1.358(2) . ?
N8 C33 1.391(2) . ?
N8 C36 1.362(2) . ?
N9 C37 1.341(3) . ?
N9 C41 1.355(2) . ?
N10 C42 1.390(2) . ?
N10 C45 1.365(2) . ?
N11 C47 1.342(3) . ?
N11 C51 1.353(2) . ?
N12 C52 1.390(2) . ?
N12 C55 1.368(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(3) . ?
C5 C6 1.449(3) . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C46 1.517(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(3) . ?
C14 C15 1.445(3) . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 C56 1.516(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(3) . ?
C23 C24 1.449(3) . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 C56 1.513(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(3) . ?
C32 C33 1.447(3) . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 C46 1.515(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(3) . ?
C41 C42 1.445(3) . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 C46 1.511(3) . ?
C46 H46 1.0000 . ?
C47 H47 0.9500 . ?
C47 C48 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(3) . ?
C51 C52 1.449(3) . ?
C52 C53 1.380(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.411(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(3) . ?
C55 C56 1.511(3) . ?
C56 H56 1.0000 . ?
O1S C2S 1.488(6) . ?
O1S C5S 1.346(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.470(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.498(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.513(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O6S C7S 1.438(11) . ?
O6S C10S 1.389(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.512(12) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.490(12) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.526(11) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
O1T C2T 1.492(7) . ?
O1T C5T 1.358(8) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.459(9) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.492(7) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C4T C5T 1.518(7) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
O6T C7T 1.417(9) . ?
O6T C10T 1.371(8) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.507(10) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C8T C9T 1.500(10) . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.519(11) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 82.13(16) . . ?
N2 Fe1 N3 112.8(2) . . ?
N3 Fe1 N1 101.41(16) . . ?
N4 Fe1 N1 106.3(2) . . ?
N4 Fe1 N2 160.4(2) . . ?
N4 Fe1 N3 83.30(17) . . ?
N6 Fe2 N5 81.61(15) . . ?
N6 Fe2 N7 112.5(2) . . ?
N6 Fe2 N8 161.7(2) . . ?
N7 Fe2 N5 105.27(15) . . ?
N8 Fe2 N5 104.85(17) . . ?
N8 Fe2 N7 82.73(16) . . ?
N9 Fe3 N11 98.38(15) . . ?
N10 Fe3 N9 82.32(16) . . ?
N10 Fe3 N11 104.85(18) . . ?
N12 Fe3 N9 114.3(2) . . ?
N12 Fe3 N10 161.1(2) . . ?
N12 Fe3 N11 82.50(17) . . ?
N1 Zn1 N3 109.3(3) . . ?
N1 Zn1 N4 109.6(3) . . ?
N2 Zn1 N1 85.2(3) . . ?
N2 Zn1 N3 115.6(4) . . ?
N2 Zn1 N4 150.7(4) . . ?
N4 Zn1 N3 84.1(3) . . ?
N5 Zn2 N6 84.0(3) . . ?
N5 Zn2 N7 113.1(3) . . ?
N6 Zn2 N7 112.5(3) . . ?
N8 Zn2 N5 110.4(3) . . ?
N8 Zn2 N6 152.5(3) . . ?
N8 Zn2 N7 84.0(3) . . ?
N9 Zn3 N12 114.7(4) . . ?
N10 Zn3 N9 85.2(3) . . ?
N10 Zn3 N11 110.9(3) . . ?
N10 Zn3 N12 151.7(4) . . ?
N11 Zn3 N9 106.2(3) . . ?
N11 Zn3 N12 83.9(3) . . ?
C1 N1 Fe1 129.59(18) . . ?
C1 N1 Zn1 128.9(3) . . ?
C1 N1 C5 119.69(17) . . ?
C5 N1 Fe1 110.68(17) . . ?
C5 N1 Zn1 111.3(2) . . ?
C6 N2 Fe1 112.50(16) . . ?
C6 N2 Zn1 108.0(2) . . ?
C9 N2 Fe1 139.77(17) . . ?
C9 N2 Zn1 143.2(2) . . ?
C9 N2 C6 106.48(15) . . ?
C10 N3 Fe1 131.01(17) . . ?
C10 N3 Zn1 129.7(2) . . ?
C10 N3 C14 119.12(16) . . ?
C14 N3 Fe1 109.70(16) . . ?
C14 N3 Zn1 111.2(2) . . ?
C15 N4 Fe1 111.59(17) . . ?
C15 N4 Zn1 108.6(2) . . ?
C18 N4 Fe1 140.87(18) . . ?
C18 N4 Zn1 142.4(3) . . ?
C18 N4 C15 106.40(15) . . ?
C19 N5 Fe2 129.81(17) . . ?
C19 N5 Zn2 128.0(2) . . ?
C19 N5 C23 119.54(17) . . ?
C23 N5 Fe2 110.55(16) . . ?
C23 N5 Zn2 112.4(2) . . ?
C24 N6 Fe2 113.58(16) . . ?
C24 N6 Zn2 108.7(2) . . ?
C27 N6 Fe2 137.83(17) . . ?
C27 N6 Zn2 141.8(2) . . ?
C27 N6 C24 106.92(15) . . ?
C28 N7 Fe2 129.82(17) . . ?
C28 N7 Zn2 130.1(2) . . ?
C28 N7 C32 119.39(16) . . ?
C32 N7 Fe2 110.31(16) . . ?
C32 N7 Zn2 110.4(2) . . ?
C33 N8 Fe2 112.19(17) . . ?
C33 N8 Zn2 110.0(2) . . ?
C36 N8 Fe2 139.83(18) . . ?
C36 N8 Zn2 140.5(2) . . ?
C36 N8 C33 107.00(15) . . ?
C37 N9 Fe3 129.89(18) . . ?
C37 N9 Zn3 130.3(2) . . ?
C37 N9 C41 119.32(17) . . ?
C41 N9 Fe3 110.79(17) . . ?
C41 N9 Zn3 110.2(2) . . ?
C42 N10 Fe3 111.81(17) . . ?
C42 N10 Zn3 108.6(2) . . ?
C45 N10 Fe3 140.98(18) . . ?
C45 N10 Zn3 142.8(3) . . ?
C45 N10 C42 106.52(15) . . ?
C47 N11 Fe3 130.25(17) . . ?
C47 N11 Zn3 127.5(2) . . ?
C47 N11 C51 119.40(18) . . ?
C51 N11 Fe3 110.35(16) . . ?
C51 N11 Zn3 113.0(2) . . ?
C52 N12 Fe3 112.76(16) . . ?
C52 N12 Zn3 108.3(2) . . ?
C55 N12 Fe3 139.17(18) . . ?
C55 N12 Zn3 142.7(2) . . ?
C55 N12 C52 106.48(15) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.64(19) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.16(18) . . ?
N1 C5 C6 115.40(17) . . ?
C4 C5 C6 124.43(18) . . ?
N2 C6 C5 118.73(16) . . ?
C7 C6 N2 109.95(17) . . ?
C7 C6 C5 131.30(17) . . ?
C6 C7 H7 126.8 . . ?
C6 C7 C8 106.33(17) . . ?
C8 C7 H7 126.8 . . ?
C7 C8 H8 126.4 . . ?
C9 C8 C7 107.24(17) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.00(17) . . ?
N2 C9 C46 122.98(16) . . ?
C8 C9 C46 126.94(17) . . ?
N3 C10 H10 118.6 . . ?
N3 C10 C11 122.89(18) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.35(18) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.58(18) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.21(17) . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 120.83(17) . . ?
N3 C14 C15 115.70(16) . . ?
C13 C14 C15 123.46(17) . . ?
N4 C15 C14 119.22(16) . . ?
C16 C15 N4 110.13(16) . . ?
C16 C15 C14 130.64(17) . . ?
C15 C16 H16 126.9 . . ?
C15 C16 C17 106.10(17) . . ?
C17 C16 H16 126.9 . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.48(17) . . ?
C18 C17 H17 126.3 . . ?
N4 C18 C17 109.86(17) . . ?
N4 C18 C56 123.91(16) . . ?
C17 C18 C56 126.23(17) . . ?
N5 C19 H19 118.6 . . ?
N5 C19 C20 122.8(2) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(2) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.98(19) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
N5 C23 C22 120.42(18) . . ?
N5 C23 C24 114.92(16) . . ?
C22 C23 C24 124.65(18) . . ?
N6 C24 C23 118.57(17) . . ?
C25 C24 N6 109.53(17) . . ?
C25 C24 C23 131.87(18) . . ?
C24 C25 H25 126.7 . . ?
C24 C25 C26 106.59(18) . . ?
C26 C25 H25 126.7 . . ?
C25 C26 H26 126.4 . . ?
C27 C26 C25 107.14(18) . . ?
C27 C26 H26 126.4 . . ?
N6 C27 C26 109.82(17) . . ?
N6 C27 C56 122.61(16) . . ?
C26 C27 C56 127.57(18) . . ?
N7 C28 H28 118.5 . . ?
N7 C28 C29 122.92(19) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.16(19) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.56(19) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.74(19) . . ?
C32 C31 H31 120.1 . . ?
N7 C32 C31 120.22(18) . . ?
N7 C32 C33 115.68(16) . . ?
C31 C32 C33 124.09(18) . . ?
N8 C33 C32 118.62(16) . . ?
C34 C33 N8 109.55(17) . . ?
C34 C33 C32 131.81(17) . . ?
C33 C34 H34 126.9 . . ?
C33 C34 C35 106.27(17) . . ?
C35 C34 H34 126.9 . . ?
C34 C35 H35 126.3 . . ?
C36 C35 C34 107.48(17) . . ?
C36 C35 H35 126.3 . . ?
N8 C36 C35 109.69(16) . . ?
N8 C36 C46 123.70(16) . . ?
C35 C36 C46 126.61(17) . . ?
N9 C37 H37 118.6 . . ?
N9 C37 C38 122.88(19) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.18(19) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.55(18) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.59(18) . . ?
C41 C40 H40 120.2 . . ?
N9 C41 C40 120.46(17) . . ?
N9 C41 C42 115.67(16) . . ?
C40 C41 C42 123.87(17) . . ?
N10 C42 C41 119.25(16) . . ?
C43 C42 N10 109.71(17) . . ?
C43 C42 C41 131.01(18) . . ?
C42 C43 H43 126.8 . . ?
C42 C43 C44 106.32(17) . . ?
C44 C43 H43 126.8 . . ?
C43 C44 H44 126.2 . . ?
C45 C44 C43 107.57(18) . . ?
C45 C44 H44 126.2 . . ?
N10 C45 C44 109.86(17) . . ?
N10 C45 C46 124.01(16) . . ?
C44 C45 C46 126.11(17) . . ?
C9 C46 H46 104.9 . . ?
C36 C46 C9 115.34(15) . . ?
C36 C46 H46 104.9 . . ?
C45 C46 C9 112.18(15) . . ?
C45 C46 C36 113.34(15) . . ?
C45 C46 H46 104.9 . . ?
N11 C47 H47 118.7 . . ?
N11 C47 C48 122.7(2) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 121.0 . . ?
C47 C48 C49 118.0(2) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.04(19) . . ?
C51 C50 H50 120.5 . . ?
N11 C51 C50 120.74(18) . . ?
N11 C51 C52 115.12(17) . . ?
C50 C51 C52 124.13(17) . . ?
N12 C52 C51 118.91(16) . . ?
C53 C52 N12 110.09(16) . . ?
C53 C52 C51 130.86(17) . . ?
C52 C53 H53 126.8 . . ?
C52 C53 C54 106.42(16) . . ?
C54 C53 H53 126.8 . . ?
C53 C54 H54 126.4 . . ?
C55 C54 C53 107.12(17) . . ?
C55 C54 H54 126.4 . . ?
N12 C55 C54 109.89(17) . . ?
N12 C55 C56 122.80(16) . . ?
C54 C55 C56 127.28(17) . . ?
C18 C56 H56 105.2 . . ?
C27 C56 C18 113.89(15) . . ?
C27 C56 H56 105.2 . . ?
C55 C56 C18 112.12(15) . . ?
C55 C56 C27 114.16(15) . . ?
C55 C56 H56 105.2 . . ?
C5S O1S C2S 105.2(5) . . ?
O1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.3 . . ?
C3S C2S O1S 108.6(4) . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C2S C3S H3SA 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
C2S C3S C4S 102.1(5) . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C3S C4S H4SA 111.1 . . ?
C3S C4S H4SB 111.1 . . ?
C3S C4S C5S 103.5(4) . . ?
H4SA C4S H4SB 109.0 . . ?
C5S C4S H4SA 111.1 . . ?
C5S C4S H4SB 111.1 . . ?
O1S C5S C4S 104.4(5) . . ?
O1S C5S H5SA 110.9 . . ?
O1S C5S H5SB 110.9 . . ?
C4S C5S H5SA 110.9 . . ?
C4S C5S H5SB 110.9 . . ?
H5SA C5S H5SB 108.9 . . ?
C10S O6S C7S 105.7(8) . . ?
O6S C7S H7SA 110.0 . . ?
O6S C7S H7SB 110.0 . . ?
O6S C7S C8S 108.5(9) . . ?
H7SA C7S H7SB 108.4 . . ?
C8S C7S H7SA 110.0 . . ?
C8S C7S H7SB 110.0 . . ?
C7S C8S H8SA 111.4 . . ?
C7S C8S H8SB 111.4 . . ?
H8SA C8S H8SB 109.2 . . ?
C9S C8S C7S 102.0(10) . . ?
C9S C8S H8SA 111.4 . . ?
C9S C8S H8SB 111.4 . . ?
C8S C9S H9SA 110.4 . . ?
C8S C9S H9SB 110.4 . . ?
C8S C9S C10S 106.5(9) . . ?
H9SA C9S H9SB 108.6 . . ?
C10S C9S H9SA 110.4 . . ?
C10S C9S H9SB 110.4 . . ?
O6S C10S C9S 108.2(8) . . ?
O6S C10S H10A 110.1 . . ?
O6S C10S H10B 110.1 . . ?
C9S C10S H10A 110.1 . . ?
C9S C10S H10B 110.1 . . ?
H10A C10S H10B 108.4 . . ?
C5T O1T C2T 102.9(8) . . ?
O1T C2T H2TA 109.2 . . ?
O1T C2T H2TB 109.2 . . ?
H2TA C2T H2TB 107.9 . . ?
C3T C2T O1T 112.2(9) . . ?
C3T C2T H2TA 109.2 . . ?
C3T C2T H2TB 109.2 . . ?
C2T C3T H3TA 111.7 . . ?
C2T C3T H3TB 111.7 . . ?
C2T C3T C4T 100.4(8) . . ?
H3TA C3T H3TB 109.5 . . ?
C4T C3T H3TA 111.7 . . ?
C4T C3T H3TB 111.7 . . ?
C3T C4T H4TA 110.4 . . ?
C3T C4T H4TB 110.4 . . ?
C3T C4T C5T 106.8(8) . . ?
H4TA C4T H4TB 108.6 . . ?
C5T C4T H4TA 110.4 . . ?
C5T C4T H4TB 110.4 . . ?
O1T C5T C4T 111.3(9) . . ?
O1T C5T H5TA 109.4 . . ?
O1T C5T H5TB 109.4 . . ?
C4T C5T H5TA 109.4 . . ?
C4T C5T H5TB 109.4 . . ?
H5TA C5T H5TB 108.0 . . ?
C10T O6T C7T 111.2(7) . . ?
O6T C7T H7TA 110.4 . . ?
O6T C7T H7TB 110.4 . . ?
O6T C7T C8T 106.5(8) . . ?
H7TA C7T H7TB 108.6 . . ?
C8T C7T H7TA 110.4 . . ?
C8T C7T H7TB 110.4 . . ?
C7T C8T H8TA 111.1 . . ?
C7T C8T H8TB 111.1 . . ?
H8TA C8T H8TB 109.1 . . ?
C9T C8T C7T 103.1(8) . . ?
C9T C8T H8TA 111.1 . . ?
C9T C8T H8TB 111.1 . . ?
C8T C9T H9TA 110.9 . . ?
C8T C9T H9TB 110.9 . . ?
C8T C9T C10T 104.1(8) . . ?
H9TA C9T H9TB 109.0 . . ?
C10T C9T H9TA 110.9 . . ?
C10T C9T H9TB 110.9 . . ?
O6T C10T C9T 108.0(7) . . ?
O6T C10T H10C 110.1 . . ?
O6T C10T H10D 110.1 . . ?
C9T C10T H10C 110.1 . . ?
C9T C10T H10D 110.1 . . ?
H10C C10T H10D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -178.0(2) . . . . ?
Fe1 N1 C5 C4 178.38(19) . . . . ?
Fe1 N1 C5 C6 -0.9(2) . . . . ?
Fe1 N2 C6 C5 -8.7(2) . . . . ?
Fe1 N2 C6 C7 169.77(18) . . . . ?
Fe1 N2 C9 C8 -165.4(2) . . . . ?
Fe1 N2 C9 C46 11.7(3) . . . . ?
Fe1 N3 C10 C11 -175.4(2) . . . . ?
Fe1 N3 C14 C13 175.91(17) . . . . ?
Fe1 N3 C14 C15 -3.7(2) . . . . ?
Fe1 N4 C15 C14 -7.7(2) . . . . ?
Fe1 N4 C15 C16 171.64(18) . . . . ?
Fe1 N4 C18 C17 -167.2(2) . . . . ?
Fe1 N4 C18 C56 13.3(4) . . . . ?
Fe2 N5 C19 C20 -177.7(2) . . . . ?
Fe2 N5 C23 C22 178.68(18) . . . . ?
Fe2 N5 C23 C24 -1.4(2) . . . . ?
Fe2 N6 C24 C23 -10.2(2) . . . . ?
Fe2 N6 C24 C25 168.15(19) . . . . ?
Fe2 N6 C27 C26 -163.7(2) . . . . ?
Fe2 N6 C27 C56 15.8(3) . . . . ?
Fe2 N7 C28 C29 -172.24(18) . . . . ?
Fe2 N7 C32 C31 174.61(16) . . . . ?
Fe2 N7 C32 C33 -4.3(2) . . . . ?
Fe2 N8 C33 C32 -7.2(2) . . . . ?
Fe2 N8 C33 C34 171.41(16) . . . . ?
Fe2 N8 C36 C35 -167.3(2) . . . . ?
Fe2 N8 C36 C46 12.8(3) . . . . ?
Fe3 N9 C37 C38 178.6(2) . . . . ?
Fe3 N9 C41 C40 -179.03(17) . . . . ?
Fe3 N9 C41 C42 0.7(2) . . . . ?
Fe3 N10 C42 C41 -4.4(2) . . . . ?
Fe3 N10 C42 C43 173.85(18) . . . . ?
Fe3 N10 C45 C44 -170.4(2) . . . . ?
Fe3 N10 C45 C46 8.5(3) . . . . ?
Fe3 N11 C47 C48 178.9(2) . . . . ?
Fe3 N11 C51 C50 -179.74(18) . . . . ?
Fe3 N11 C51 C52 -1.0(2) . . . . ?
Fe3 N12 C52 C51 -7.0(2) . . . . ?
Fe3 N12 C52 C53 169.17(18) . . . . ?
Fe3 N12 C55 C54 -164.2(2) . . . . ?
Fe3 N12 C55 C56 13.9(3) . . . . ?
Zn1 N1 C1 C2 177.7(3) . . . . ?
Zn1 N1 C5 C4 -178.0(3) . . . . ?
Zn1 N1 C5 C6 2.7(3) . . . . ?
Zn1 N2 C6 C5 -11.7(3) . . . . ?
Zn1 N2 C6 C7 166.8(3) . . . . ?
Zn1 N2 C9 C8 -158.9(4) . . . . ?
Zn1 N2 C9 C46 18.3(5) . . . . ?
Zn1 N3 C10 C11 178.9(3) . . . . ?
Zn1 N3 C14 C13 -179.5(2) . . . . ?
Zn1 N3 C14 C15 0.8(3) . . . . ?
Zn1 N4 C15 C14 -12.0(3) . . . . ?
Zn1 N4 C15 C16 167.3(2) . . . . ?
Zn1 N4 C18 C17 -159.4(4) . . . . ?
Zn1 N4 C18 C56 21.1(4) . . . . ?
Zn2 N5 C19 C20 178.9(3) . . . . ?
Zn2 N5 C23 C22 -178.5(3) . . . . ?
Zn2 N5 C23 C24 1.4(3) . . . . ?
Zn2 N6 C24 C23 -12.2(3) . . . . ?
Zn2 N6 C24 C25 166.1(3) . . . . ?
Zn2 N6 C27 C26 -158.4(4) . . . . ?
Zn2 N6 C27 C56 21.1(4) . . . . ?
Zn2 N7 C28 C29 -178.7(3) . . . . ?
Zn2 N7 C32 C31 179.9(2) . . . . ?
Zn2 N7 C32 C33 1.0(3) . . . . ?
Zn2 N8 C33 C32 -12.5(3) . . . . ?
Zn2 N8 C33 C34 166.1(2) . . . . ?
Zn2 N8 C36 C35 -158.8(3) . . . . ?
Zn2 N8 C36 C46 21.3(4) . . . . ?
Zn3 N9 C37 C38 172.5(3) . . . . ?
Zn3 N9 C41 C40 -174.1(2) . . . . ?
Zn3 N9 C41 C42 5.6(3) . . . . ?
Zn3 N10 C42 C41 -9.2(3) . . . . ?
Zn3 N10 C42 C43 169.0(2) . . . . ?
Zn3 N10 C45 C44 -161.8(3) . . . . ?
Zn3 N10 C45 C46 17.1(4) . . . . ?
Zn3 N11 C47 C48 175.5(3) . . . . ?
Zn3 N11 C51 C50 -176.8(3) . . . . ?
Zn3 N11 C51 C52 1.9(3) . . . . ?
Zn3 N12 C52 C51 -9.3(3) . . . . ?
Zn3 N12 C52 C53 166.9(3) . . . . ?
Zn3 N12 C55 C54 -158.6(4) . . . . ?
Zn3 N12 C55 C56 19.5(5) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N1 C5 C6 N2 6.3(2) . . . . ?
N1 C5 C6 C7 -171.70(19) . . . . ?
N2 C6 C7 C8 0.1(2) . . . . ?
N2 C9 C46 C36 89.1(2) . . . . ?
N2 C9 C46 C45 -42.7(2) . . . . ?
N3 C10 C11 C12 0.9(3) . . . . ?
N3 C14 C15 N4 7.8(2) . . . . ?
N3 C14 C15 C16 -171.3(2) . . . . ?
N4 C15 C16 C17 -0.6(2) . . . . ?
N4 C18 C56 C27 -44.3(2) . . . . ?
N4 C18 C56 C55 87.2(2) . . . . ?
N5 C19 C20 C21 0.6(3) . . . . ?
N5 C23 C24 N6 7.6(2) . . . . ?
N5 C23 C24 C25 -170.3(2) . . . . ?
N6 C24 C25 C26 -0.1(2) . . . . ?
N6 C27 C56 C18 88.0(2) . . . . ?
N6 C27 C56 C55 -42.5(2) . . . . ?
N7 C28 C29 C30 -0.1(3) . . . . ?
N7 C32 C33 N8 7.8(2) . . . . ?
N7 C32 C33 C34 -170.35(19) . . . . ?
N8 C33 C34 C35 -0.4(2) . . . . ?
N8 C36 C46 C9 -43.6(2) . . . . ?
N8 C36 C46 C45 87.7(2) . . . . ?
N9 C37 C38 C39 0.7(3) . . . . ?
N9 C41 C42 N10 2.4(2) . . . . ?
N9 C41 C42 C43 -175.3(2) . . . . ?
N10 C42 C43 C44 -0.7(2) . . . . ?
N10 C45 C46 C9 88.3(2) . . . . ?
N10 C45 C46 C36 -44.5(2) . . . . ?
N11 C47 C48 C49 0.8(3) . . . . ?
N11 C51 C52 N12 5.3(2) . . . . ?
N11 C51 C52 C53 -169.94(19) . . . . ?
N12 C52 C53 C54 -0.5(2) . . . . ?
N12 C55 C56 C18 -43.9(2) . . . . ?
N12 C55 C56 C27 87.5(2) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 N1 C5 C6 -178.84(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 179.09(19) . . . . ?
C4 C5 C6 N2 -172.87(18) . . . . ?
C4 C5 C6 C7 9.1(3) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 178.31(19) . . . . ?
C6 N2 C9 C8 0.0(2) . . . . ?
C6 N2 C9 C46 177.17(16) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C7 C8 C9 C46 -176.94(17) . . . . ?
C8 C9 C46 C36 -94.3(2) . . . . ?
C8 C9 C46 C45 133.90(19) . . . . ?
C9 N2 C6 C5 -178.55(16) . . . . ?
C9 N2 C6 C7 -0.1(2) . . . . ?
C10 N3 C14 C13 0.1(3) . . . . ?
C10 N3 C14 C15 -179.55(17) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 N3 0.3(3) . . . . ?
C12 C13 C14 C15 179.89(17) . . . . ?
C13 C14 C15 N4 -171.79(16) . . . . ?
C13 C14 C15 C16 9.0(3) . . . . ?
C14 N3 C10 C11 -0.7(3) . . . . ?
C14 C15 C16 C17 178.6(2) . . . . ?
C15 N4 C18 C17 -1.3(2) . . . . ?
C15 N4 C18 C56 179.13(17) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 N4 1.0(2) . . . . ?
C16 C17 C18 C56 -179.51(19) . . . . ?
C17 C18 C56 C27 136.2(2) . . . . ?
C17 C18 C56 C55 -92.3(2) . . . . ?
C18 N4 C15 C14 -178.11(16) . . . . ?
C18 N4 C15 C16 1.2(2) . . . . ?
C19 N5 C23 C22 2.0(3) . . . . ?
C19 N5 C23 C24 -178.13(16) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 N5 -1.1(3) . . . . ?
C21 C22 C23 C24 179.05(18) . . . . ?
C22 C23 C24 N6 -172.49(17) . . . . ?
C22 C23 C24 C25 9.6(3) . . . . ?
C23 N5 C19 C20 -1.7(3) . . . . ?
C23 C24 C25 C26 178.0(2) . . . . ?
C24 N6 C27 C26 -0.2(2) . . . . ?
C24 N6 C27 C56 179.28(16) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 N6 0.2(2) . . . . ?
C25 C26 C27 C56 -179.29(19) . . . . ?
C26 C27 C56 C18 -92.6(2) . . . . ?
C26 C27 C56 C55 136.9(2) . . . . ?
C27 N6 C24 C23 -178.17(16) . . . . ?
C27 N6 C24 C25 0.2(2) . . . . ?
C28 N7 C32 C31 1.8(3) . . . . ?
C28 N7 C32 C33 -177.06(16) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 N7 -1.4(3) . . . . ?
C30 C31 C32 C33 177.38(18) . . . . ?
C31 C32 C33 N8 -171.01(17) . . . . ?
C31 C32 C33 C34 10.8(3) . . . . ?
C32 N7 C28 C29 -1.1(3) . . . . ?
C32 C33 C34 C35 177.94(19) . . . . ?
C33 N8 C36 C35 -0.3(2) . . . . ?
C33 N8 C36 C46 179.89(16) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C34 C35 C36 N8 0.0(2) . . . . ?
C34 C35 C36 C46 179.88(18) . . . . ?
C35 C36 C46 C9 136.60(19) . . . . ?
C35 C36 C46 C45 -92.2(2) . . . . ?
C36 N8 C33 C32 -178.17(16) . . . . ?
C36 N8 C33 C34 0.4(2) . . . . ?
C37 N9 C41 C40 1.1(3) . . . . ?
C37 N9 C41 C42 -179.15(17) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
C39 C40 C41 N9 0.3(3) . . . . ?
C39 C40 C41 C42 -179.41(18) . . . . ?
C40 C41 C42 N10 -177.88(17) . . . . ?
C40 C41 C42 C43 4.4(3) . . . . ?
C41 N9 C37 C38 -1.6(3) . . . . ?
C41 C42 C43 C44 177.2(2) . . . . ?
C42 N10 C45 C44 -1.4(2) . . . . ?
C42 N10 C45 C46 177.49(17) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 N10 1.0(2) . . . . ?
C43 C44 C45 C46 -177.89(19) . . . . ?
C44 C45 C46 C9 -92.9(2) . . . . ?
C44 C45 C46 C36 134.3(2) . . . . ?
C45 N10 C42 C41 -176.88(16) . . . . ?
C45 N10 C42 C43 1.3(2) . . . . ?
C47 N11 C51 C50 -0.2(3) . . . . ?
C47 N11 C51 C52 178.52(17) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C49 C50 C51 N11 0.6(3) . . . . ?
C49 C50 C51 C52 -178.03(19) . . . . ?
C50 C51 C52 N12 -176.01(17) . . . . ?
C50 C51 C52 C53 8.8(3) . . . . ?
C51 N11 C47 C48 -0.5(3) . . . . ?
C51 C52 C53 C54 175.00(18) . . . . ?
C52 N12 C55 C54 -0.6(2) . . . . ?
C52 N12 C55 C56 177.53(16) . . . . ?
C52 C53 C54 C55 0.2(2) . . . . ?
C53 C54 C55 N12 0.2(2) . . . . ?
C53 C54 C55 C56 -177.75(17) . . . . ?
C54 C55 C56 C18 133.83(19) . . . . ?
C54 C55 C56 C27 -94.8(2) . . . . ?
C55 N12 C52 C51 -175.47(16) . . . . ?
C55 N12 C52 C53 0.7(2) . . . . ?
O1S C2S C3S C4S -4.4(7) . . . . ?
C2S O1S C5S C4S 37.3(7) . . . . ?
C2S C3S C4S C5S 25.5(7) . . . . ?
C3S C4S C5S O1S -40.6(7) . . . . ?
C5S O1S C2S C3S -21.4(7) . . . . ?
O6S C7S C8S C9S 25(2) . . . . ?
C7S O6S C10S C9S 24.2(14) . . . . ?
C7S C8S C9S C10S -10(2) . . . . ?
C8S C9S C10S O6S -8.3(18) . . . . ?
C10S O6S C7S C8S -31.7(16) . . . . ?
O1T C2T C3T C4T 25.6(14) . . . . ?
C2T O1T C5T C4T 12.7(13) . . . . ?
C2T C3T C4T C5T -16.4(15) . . . . ?
C3T C4T C5T O1T 2.3(16) . . . . ?
C5T O1T C2T C3T -25.0(13) . . . . ?
O6T C7T C8T C9T 26.0(15) . . . . ?
C7T O6T C10T C9T 0.6(12) . . . . ?
C7T C8T C9T C10T -24.9(16) . . . . ?
C8T C9T C10T O6T 15.9(14) . . . . ?
C10T O6T C7T C8T -17.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

