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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc207mlh
_database_code_depnum_ccdc_archive 'CCDC 1854376'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.8b02063 2018
loop_
_audit_author_name
_audit_author_address
'Sk Amanullah'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2018-07-07 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FeDEsP
_chemical_name_common            'Iron Diesterporphyrin'
_chemical_melting_point          ?
_chemical_formula_moiety         'C152 H112 Fe4 N16 O18'
_chemical_formula_sum            'C152 H112 Fe4 N16 O18'
_chemical_formula_weight         2673.97

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'

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

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

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

_cell_length_a                   15.7335(16)
_cell_length_b                   15.6057(16)
_cell_length_c                   26.314(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.540(3)
_cell_angle_gamma                90
_cell_volume                     6351.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    84110
_cell_measurement_theta_min      1.316
_cell_measurement_theta_max      26.411

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84110
_diffrn_reflns_av_unetI/netI     0.1987
_diffrn_reflns_av_R_equivalents  0.3162
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.316
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13005
_reflns_number_gt                4236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13005
_refine_ls_number_parameters     848
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2678
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.86114(6) 0.02223(6) 0.01431(4) 0.0499(3) Uani 1 1 d . . . A 1
Fe2 Fe 0.63778(6) 0.04670(6) 0.00441(4) 0.0524(3) Uani 1 1 d . . . A 1
C1 C 0.8805(5) -0.0522(6) -0.0923(4) 0.067(2) Uani 1 1 d . . . A 1
C2 C 0.8815(6) -0.0252(7) -0.1429(4) 0.084(3) Uani 1 1 d . . . A 1
H2 H 0.8800 -0.0609 -0.1714 0.101 Uiso 1 1 calc R U . A 1
C3 C 0.8850(5) 0.0606(7) -0.1435(3) 0.077(3) Uani 1 1 d . . . A 1
H3 H 0.8848 0.0953 -0.1722 0.092 Uiso 1 1 calc R U . A 1
C4 C 0.8892(4) 0.0880(6) -0.0915(3) 0.059(2) Uani 1 1 d . . . A 1
C5 C 0.8911(4) 0.1731(5) -0.0746(3) 0.057(2) Uani 1 1 d . . . A 1
C6 C 0.9020(5) 0.1987(5) -0.0239(3) 0.057(2) Uani 1 1 d . . . A 1
C7 C 0.9074(6) 0.2852(5) -0.0061(4) 0.080(3) Uani 1 1 d . . . A 1
H7 H 0.9060 0.3337 -0.0268 0.096 Uiso 1 1 calc R U . A 1
C8 C 0.9147(6) 0.2850(5) 0.0446(4) 0.085(3) Uani 1 1 d . . . A 1
H8 H 0.9191 0.3332 0.0657 0.102 Uiso 1 1 calc R U . A 1
C9 C 0.9148(5) 0.1988(5) 0.0616(3) 0.056(2) Uani 1 1 d . . . A 1
C10 C 0.9164(5) 0.1721(6) 0.1121(3) 0.064(2) Uani 1 1 d . . . A 1
C11 C 0.9062(5) 0.0874(6) 0.1272(3) 0.062(2) Uani 1 1 d . . . A 1
C12 C 0.9041(6) 0.0561(7) 0.1777(3) 0.084(3) Uani 1 1 d . . . A 1
H12 H 0.9123 0.0889 0.2077 0.101 Uiso 1 1 calc R U . A 1
C13 C 0.8885(6) -0.0275(7) 0.1750(4) 0.090(3) Uani 1 1 d . . . A 1
H13 H 0.8837 -0.0632 0.2026 0.108 Uiso 1 1 calc R U . A 1
C14 C 0.8805(5) -0.0527(7) 0.1225(4) 0.071(2) Uani 1 1 d . . . A 1
C15 C 0.8639(5) -0.1356(6) 0.1040(4) 0.077(3) Uani 1 1 d . . . A 1
H15 H 0.8545 -0.1764 0.1282 0.092 Uiso 1 1 calc R U . A 1
C16 C 0.8598(5) -0.1641(6) 0.0546(4) 0.071(3) Uani 1 1 d . . . A 1
C17 C 0.8462(5) -0.2489(5) 0.0360(5) 0.084(3) Uani 1 1 d . . . A 1
C18 C 0.8486(6) -0.2499(6) -0.0148(5) 0.086(3) Uani 1 1 d . . . A 1
C19 C 0.8641(5) -0.1625(5) -0.0281(5) 0.071(3) Uani 1 1 d . . . A 1
C20 C 0.8698(5) -0.1348(6) -0.0770(4) 0.075(3) Uani 1 1 d . . . A 1
H20 H 0.8660 -0.1767 -0.1024 0.091 Uiso 1 1 calc R U . A 1
C21 C 0.8773(6) 0.2413(6) -0.1159(3) 0.074(2) Uani 1 1 d . . . A 1
C22 C 0.9418(6) 0.2774(7) -0.1345(4) 0.106(4) Uani 1 1 d . . . A 1
H22 H 0.9984 0.2599 -0.1223 0.128 Uiso 1 1 calc R U . A 1
C23 C 0.9252(8) 0.3424(8) -0.1727(4) 0.143(5) Uani 1 1 d . . . A 1
H23 H 0.9710 0.3663 -0.1857 0.172 Uiso 1 1 calc R U . A 1
C24 C 0.8453(8) 0.3698(8) -0.1903(4) 0.130(4) Uani 1 1 d . . . A 1
H24 H 0.8344 0.4137 -0.2145 0.156 Uiso 1 1 calc R U . A 1
C25 C 0.7810(8) 0.3315(9) -0.1717(5) 0.164(6) Uani 1 1 d . . . A 1
H25 H 0.7243 0.3481 -0.1844 0.197 Uiso 1 1 calc R U . A 1
C26 C 0.7962(7) 0.2688(8) -0.1348(5) 0.143(5) Uani 1 1 d . . . A 1
H26 H 0.7498 0.2447 -0.1224 0.172 Uiso 1 1 calc R U . A 1
C27 C 0.9238(7) 0.2407(6) 0.1526(3) 0.083(3) Uani 1 1 d . . . A 1
C28 C 0.9985(8) 0.2883(9) 0.1645(5) 0.152(5) Uani 1 1 d . . . A 1
H28 H 1.0459 0.2745 0.1495 0.182 Uiso 1 1 calc R U . A 1
C29 C 1.0038(10) 0.3581(10) 0.1995(5) 0.183(7) Uani 1 1 d . . . A 1
H29 H 1.0524 0.3931 0.2053 0.220 Uiso 1 1 calc R U . A 1
C30 C 0.9377(11) 0.3727(9) 0.2239(5) 0.164(6) Uani 1 1 d . . . A 1
H30 H 0.9432 0.4138 0.2499 0.197 Uiso 1 1 calc R U . A 1
C31 C 0.8645(9) 0.3294(9) 0.2114(5) 0.153(5) Uani 1 1 d . . . A 1
H31 H 0.8172 0.3438 0.2263 0.183 Uiso 1 1 calc R U . A 1
C32 C 0.8584(7) 0.2625(8) 0.1761(5) 0.128(4) Uani 1 1 d . . . A 1
H32 H 0.8070 0.2318 0.1685 0.154 Uiso 1 1 calc R U . A 1
C33 C 0.6454(5) 0.0149(5) 0.1216(3) 0.062(2) Uani 1 1 d . . . A 1
C34 C 0.6585(5) -0.0523(5) 0.1589(3) 0.061(2) Uani 1 1 d . . . A 1
C35 C 0.6558(4) -0.1272(5) 0.1326(3) 0.060(2) Uani 1 1 d . . . A 1
C36 C 0.6374(4) -0.1063(5) 0.0788(3) 0.060(2) Uani 1 1 d . . . A 1
C37 C 0.6305(5) -0.1651(5) 0.0379(4) 0.065(2) Uani 1 1 d . . . A 1
H37 H 0.6373 -0.2227 0.0467 0.078 Uiso 1 1 calc R U . A 1
C38 C 0.6145(5) -0.1457(5) -0.0138(4) 0.063(2) Uani 1 1 d . . . A 1
C39 C 0.6171(5) -0.2067(6) -0.0539(4) 0.079(3) Uani 1 1 d . . . A 1
H39 H 0.6238 -0.2656 -0.0495 0.095 Uiso 1 1 calc R U . A 1
C40 C 0.6082(6) -0.1644(6) -0.0992(4) 0.082(3) Uani 1 1 d . . . A 1
H40 H 0.6090 -0.1882 -0.1316 0.099 Uiso 1 1 calc R U . A 1
C41 C 0.5971(5) -0.0751(5) -0.0877(4) 0.065(2) Uani 1 1 d . . . A 1
C42 C 0.5870(5) -0.0091(5) -0.1243(3) 0.061(2) Uani 1 1 d . . . A 1
C43 C 0.5780(5) 0.0787(5) -0.1124(3) 0.063(2) Uani 1 1 d . . . A 1
C44 C 0.5602(5) 0.1451(6) -0.1494(3) 0.070(2) Uani 1 1 d . . . A 1
H44 H 0.5500 0.1385 -0.1852 0.084 Uiso 1 1 calc R U . A 1
C45 C 0.5606(5) 0.2193(5) -0.1235(3) 0.067(2) Uani 1 1 d . . . A 1
H45 H 0.5501 0.2735 -0.1380 0.081 Uiso 1 1 calc R U . A 1
C46 C 0.5803(5) 0.1996(5) -0.0693(3) 0.059(2) Uani 1 1 d . . . A 1
C47 C 0.5895(4) 0.2592(4) -0.0290(3) 0.056(2) Uani 1 1 d . . . A 1
C48 C 0.6070(4) 0.2383(5) 0.0229(3) 0.055(2) Uani 1 1 d . . . A 1
C49 C 0.6144(5) 0.2990(5) 0.0647(4) 0.072(2) Uani 1 1 d . . . A 1
H49 H 0.6100 0.3583 0.0611 0.086 Uiso 1 1 calc R U . A 1
C50 C 0.6283(5) 0.2569(5) 0.1086(4) 0.076(3) Uani 1 1 d . . . A 1
H50 H 0.6344 0.2802 0.1416 0.091 Uiso 1 1 calc R U . A 1
C51 C 0.6322(5) 0.1688(5) 0.0960(3) 0.063(2) Uani 1 1 d . . . A 1
C52 C 0.6457(5) 0.1032(5) 0.1312(3) 0.065(2) Uani 1 1 d . . . A 1
H52 H 0.6564 0.1193 0.1659 0.077 Uiso 1 1 calc R U . A 1
C53 C 0.5851(6) -0.0309(6) -0.1793(4) 0.075(2) Uani 1 1 d . . . A 1
C54 C 0.6464(7) 0.0062(6) -0.2044(4) 0.098(3) Uani 1 1 d . . . A 1
H54 H 0.6879 0.0427 -0.1862 0.118 Uiso 1 1 calc R U . A 1
C55 C 0.6464(9) -0.0106(8) -0.2559(6) 0.126(4) Uani 1 1 d . . . A 1
H55 H 0.6886 0.0137 -0.2719 0.151 Uiso 1 1 calc R U . A 1
C56 C 0.5848(12) -0.0625(10) -0.2836(5) 0.145(6) Uani 1 1 d . . . A 1
H56 H 0.5844 -0.0724 -0.3185 0.173 Uiso 1 1 calc R U . A 1
C57 C 0.5230(8) -0.1005(8) -0.2595(5) 0.117(4) Uani 1 1 d . . . A 1
H57 H 0.4817 -0.1370 -0.2778 0.141 Uiso 1 1 calc R U . A 1
C58 C 0.5234(6) -0.0834(6) -0.2076(4) 0.095(3) Uani 1 1 d . . . A 1
H58 H 0.4811 -0.1078 -0.1917 0.113 Uiso 1 1 calc R U . A 1
C59 C 0.5827(4) 0.3512(3) -0.0446(2) 0.069(2) Uani 1 1 d G U . A 1
C60 C 0.6573(4) 0.3965(5) -0.0485(3) 0.179(5) Uani 1 1 d G U . A 1
H60 H 0.7108 0.3694 -0.0416 0.215 Uiso 1 1 calc R U . A 1
C61 C 0.6519(5) 0.4825(5) -0.0626(4) 0.194(7) Uani 1 1 d G U . A 1
H61 H 0.7018 0.5128 -0.0652 0.233 Uiso 1 1 calc R U . A 1
C62 C 0.5720(6) 0.5230(3) -0.0729(3) 0.118(4) Uani 1 1 d G . . A 1
H62 H 0.5684 0.5805 -0.0824 0.142 Uiso 1 1 calc R U . A 1
C63 C 0.4974(5) 0.4777(4) -0.0690(3) 0.147(5) Uani 1 1 d G . . A 1
H63 H 0.4439 0.5049 -0.0759 0.176 Uiso 1 1 calc R U . A 1
C64 C 0.5028(4) 0.3918(4) -0.0548(3) 0.131(4) Uani 1 1 d G . . A 1
H64 H 0.4528 0.3615 -0.0522 0.157 Uiso 1 1 calc R U . A 1
C65 C 0.8401(8) -0.3212(8) -0.0509(6) 0.116(5) Uani 1 1 d . . . A 1
C66 C 0.8781(12) -0.4613(10) -0.0689(9) 0.247(10) Uani 1 1 d . U . A 1
H66A H 0.8450 -0.5070 -0.0569 0.296 Uiso 1 1 calc R U . A 1
H66B H 0.8480 -0.4427 -0.1026 0.296 Uiso 1 1 calc R U . A 1
C67 C 0.8260(9) -0.3191(9) 0.0701(7) 0.124(5) Uani 1 1 d . . . A 1
C68 C 0.7382(11) -0.4447(9) 0.0745(8) 0.221(9) Uani 1 1 d . . . A 1
H68A H 0.7285 -0.4227 0.1075 0.265 Uiso 1 1 calc R U . A 1
H68B H 0.6846 -0.4692 0.0561 0.265 Uiso 1 1 calc R U . A 1
C69 C 0.8029(13) -0.5045(12) 0.0815(9) 0.307(13) Uani 1 1 d . . . A 1
H69A H 0.7871 -0.5515 0.1014 0.460 Uiso 1 1 calc R U . A 1
H69B H 0.8117 -0.5250 0.0485 0.460 Uiso 1 1 calc R U . A 1
H69C H 0.8553 -0.4789 0.0995 0.460 Uiso 1 1 calc R U . A 1
C70 C 0.6764(6) -0.2137(6) 0.1540(4) 0.075(3) Uani 1 1 d . . . A 1
C71 C 0.7654(8) -0.2902(7) 0.2208(5) 0.133(5) Uani 1 1 d . . . A 1
H71A H 0.7277 -0.3040 0.2450 0.160 Uiso 1 1 calc R U . A 1
H71B H 0.7607 -0.3358 0.1954 0.160 Uiso 1 1 calc R U . A 1
C72 C 0.6676(6) -0.0379(6) 0.2143(4) 0.080(3) Uani 1 1 d . . . A 1
C73 C 0.6303(8) -0.0919(8) 0.2921(4) 0.137(4) Uani 1 1 d . U . A 1
H73A H 0.6165 -0.0346 0.3023 0.164 Uiso 1 1 calc R U . A 1
H73B H 0.6884 -0.1062 0.3095 0.164 Uiso 1 1 calc R U . A 1
C74 C 0.5661(14) -0.1558(10) 0.3058(6) 0.280(12) Uani 1 1 d . U . A 1
H74A H 0.5678 -0.1550 0.3424 0.420 Uiso 1 1 calc R U . A 1
H74B H 0.5090 -0.1409 0.2882 0.420 Uiso 1 1 calc R U . A 1
H74C H 0.5805 -0.2121 0.2954 0.420 Uiso 1 1 calc R U . A 1
N1 N 0.8879(3) 0.0184(4) -0.0600(2) 0.0554(16) Uani 1 1 d . . . A 1
N2 N 0.9077(3) 0.1462(4) 0.0187(2) 0.0498(15) Uani 1 1 d . . . A 1
N3 N 0.8931(3) 0.0190(4) 0.0934(2) 0.0588(17) Uani 1 1 d . . . A 1
N4 N 0.8694(4) -0.1117(4) 0.0145(3) 0.0589(17) Uani 1 1 d . . . A 1
N5 N 0.6312(3) -0.0197(4) 0.0723(2) 0.0576(16) Uani 1 1 d . . . A 1
N6 N 0.6017(4) -0.0649(4) -0.0352(2) 0.0594(17) Uani 1 1 d . . . A 1
N7 N 0.5898(3) 0.1117(4) -0.0634(2) 0.0548(16) Uani 1 1 d . . . A 1
N8 N 0.6163(4) 0.1582(4) 0.0432(3) 0.0549(16) Uani 1 1 d . . . A 1
O1 O 0.8001(8) -0.3228(6) -0.0930(5) 0.190(5) Uani 1 1 d . . . A 1
O2 O 0.8875(5) -0.3885(5) -0.0319(4) 0.158(4) Uani 1 1 d . . . A 1
O3 O 0.7698(6) -0.3748(5) 0.0432(4) 0.151(3) Uani 1 1 d . . . A 1
O4 O 0.8513(6) -0.3285(6) 0.1149(4) 0.144(4) Uani 1 1 d . . . A 1
O5 O 0.6458(4) -0.2795(4) 0.1357(3) 0.097(2) Uani 1 1 d . . . A 1
O6 O 0.7386(4) -0.2098(4) 0.1953(2) 0.098(2) Uani 1 1 d . . . A 1
O7 O 0.7074(5) 0.0181(5) 0.2388(2) 0.122(3) Uani 1 1 d . . . A 1
O8 O 0.6239(4) -0.0968(4) 0.2368(2) 0.0932(19) Uani 1 1 d . . . A 1
O9 O 0.7498(3) 0.0443(3) 0.00432(17) 0.0570(13) Uani 1 1 d . . . A 1
C75 C 0.846(3) -0.285(2) 0.2457(15) 0.30(3) Uani 0.5 1 d . . P A 1
H75A H 0.8631 -0.3383 0.2625 0.449 Uiso 0.5 1 calc R U P A 1
H75B H 0.8833 -0.2718 0.2216 0.449 Uiso 0.5 1 calc R U P A 1
H75C H 0.8504 -0.2401 0.2712 0.449 Uiso 0.5 1 calc R U P A 1
C76 C 0.9539(15) -0.4879(16) -0.0720(12) 0.42(2) Uani 1 1 d . U . A 1
H76A H 0.9689 -0.5320 -0.0879 0.630 Uiso 1 1 d R U . A 1
H76B H 0.9823 -0.4497 -0.0855 0.630 Uiso 1 1 d R U . A 1
H76C H 0.9887 -0.4944 -0.0430 0.630 Uiso 1 1 d R U . A 1
C77 C 0.751(3) -0.273(3) 0.2814(18) 0.257(19) Uiso 0.5 1 d . . P B 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 O9 1.756(4) . ?
Fe1 N3 2.050(6) . ?
Fe1 N2 2.065(5) . ?
Fe1 N1 2.075(6) . ?
Fe1 N4 2.094(6) . ?
Fe2 O9 1.764(4) . ?
Fe2 N6 2.056(6) . ?
Fe2 N7 2.072(6) . ?
Fe2 N8 2.077(6) . ?
Fe2 N5 2.084(6) . ?
C1 C20 1.371(11) . ?
C1 N1 1.383(9) . ?
C1 C2 1.399(11) . ?
C2 C3 1.340(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(10) . ?
C3 H3 0.9300 . ?
C4 N1 1.369(9) . ?
C4 C5 1.399(10) . ?
C5 C6 1.372(10) . ?
C5 C21 1.508(10) . ?
C6 N2 1.377(8) . ?
C6 C7 1.427(10) . ?
C7 C8 1.320(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(10) . ?
C8 H8 0.9300 . ?
C9 N2 1.384(8) . ?
C9 C10 1.389(10) . ?
C10 C11 1.398(10) . ?
C10 C27 1.499(11) . ?
C11 N3 1.380(9) . ?
C11 C12 1.422(10) . ?
C12 C13 1.327(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.420(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(11) . ?
C14 N3 1.391(10) . ?
C15 C16 1.366(11) . ?
C15 H15 0.9300 . ?
C16 N4 1.365(10) . ?
C16 C17 1.414(11) . ?
C17 C18 1.343(12) . ?
C17 C67 1.488(15) . ?
C18 C19 1.439(12) . ?
C18 C65 1.453(14) . ?
C19 N4 1.363(10) . ?
C19 C20 1.376(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.330(11) . ?
C21 C26 1.353(11) . ?
C22 C23 1.419(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.328(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.337(12) . ?
C27 C28 1.378(12) . ?
C28 C29 1.418(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.338(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.323(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.384(9) . ?
C33 C52 1.401(10) . ?
C33 C34 1.426(10) . ?
C34 C35 1.356(10) . ?
C34 C72 1.454(11) . ?
C35 C36 1.428(10) . ?
C35 C70 1.477(11) . ?
C36 N5 1.363(9) . ?
C36 C37 1.403(10) . ?
C37 C38 1.371(10) . ?
C37 H37 0.9300 . ?
C38 N6 1.381(9) . ?
C38 C39 1.427(10) . ?
C39 C40 1.348(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.444(10) . ?
C40 H40 0.9300 . ?
C41 N6 1.379(9) . ?
C41 C42 1.399(11) . ?
C42 C43 1.419(10) . ?
C42 C53 1.480(11) . ?
C43 N7 1.370(9) . ?
C43 C44 1.414(10) . ?
C44 C45 1.344(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.436(10) . ?
C45 H45 0.9300 . ?
C46 N7 1.385(8) . ?
C46 C47 1.398(10) . ?
C47 C48 1.382(10) . ?
C47 C59 1.492(8) . ?
C48 N8 1.357(8) . ?
C48 C49 1.441(10) . ?
C49 C50 1.314(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.417(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(10) . ?
C51 N8 1.376(9) . ?
C52 H52 0.9300 . ?
C53 C58 1.380(11) . ?
C53 C54 1.392(12) . ?
C54 C55 1.382(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.367(16) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(13) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 O1 1.171(14) . ?
C65 O2 1.331(14) . ?
C66 C76 1.28(2) . ?
C66 O2 1.485(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 O4 1.183(15) . ?
C67 O3 1.345(15) . ?
C68 C69 1.369(18) . ?
C68 O3 1.506(15) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O5 1.198(9) . ?
C70 O6 1.323(9) . ?
C71 C75 1.32(3) . ?
C71 O6 1.450(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O7 1.194(9) . ?
C72 O8 1.349(10) . ?
C73 O8 1.442(10) . ?
C73 C74 1.508(17) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.8602 . ?
C76 H76B 0.8601 . ?
C76 H76C 0.8603 . ?

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
O9 Fe1 N3 102.1(2) . . ?
O9 Fe1 N2 99.1(2) . . ?
N3 Fe1 N2 87.0(2) . . ?
O9 Fe1 N1 103.5(2) . . ?
N3 Fe1 N1 154.3(2) . . ?
N2 Fe1 N1 87.0(2) . . ?
O9 Fe1 N4 104.8(2) . . ?
N3 Fe1 N4 88.3(3) . . ?
N2 Fe1 N4 156.1(2) . . ?
N1 Fe1 N4 87.1(3) . . ?
O9 Fe2 N6 99.5(2) . . ?
O9 Fe2 N7 102.5(2) . . ?
N6 Fe2 N7 87.4(2) . . ?
O9 Fe2 N8 105.8(2) . . ?
N6 Fe2 N8 154.8(2) . . ?
N7 Fe2 N8 87.0(2) . . ?
O9 Fe2 N5 101.3(2) . . ?
N6 Fe2 N5 87.8(3) . . ?
N7 Fe2 N5 156.1(2) . . ?
N8 Fe2 N5 87.5(3) . . ?
C20 C1 N1 124.7(9) . . ?
C20 C1 C2 125.9(9) . . ?
N1 C1 C2 109.4(8) . . ?
C3 C2 C1 108.6(9) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.6(8) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C5 124.2(7) . . ?
N1 C4 C3 109.8(8) . . ?
C5 C4 C3 125.9(9) . . ?
C6 C5 C4 125.3(7) . . ?
C6 C5 C21 118.1(7) . . ?
C4 C5 C21 116.6(7) . . ?
C5 C6 N2 126.5(7) . . ?
C5 C6 C7 125.7(8) . . ?
N2 C6 C7 107.8(7) . . ?
C8 C7 C6 108.6(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 108.5(8) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 126.0(7) . . ?
N2 C9 C8 108.0(7) . . ?
C10 C9 C8 125.8(8) . . ?
C9 C10 C11 124.9(7) . . ?
C9 C10 C27 116.8(8) . . ?
C11 C10 C27 118.2(8) . . ?
N3 C11 C10 124.1(7) . . ?
N3 C11 C12 108.1(8) . . ?
C10 C11 C12 127.8(9) . . ?
C13 C12 C11 108.9(9) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 C14 107.9(9) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 N3 126.4(9) . . ?
C15 C14 C13 125.1(10) . . ?
N3 C14 C13 108.5(9) . . ?
C16 C15 C14 127.5(9) . . ?
C16 C15 H15 116.2 . . ?
C14 C15 H15 116.2 . . ?
N4 C16 C15 123.3(9) . . ?
N4 C16 C17 108.9(9) . . ?
C15 C16 C17 127.8(11) . . ?
C18 C17 C16 109.0(9) . . ?
C18 C17 C67 129.8(11) . . ?
C16 C17 C67 121.1(12) . . ?
C17 C18 C19 105.5(9) . . ?
C17 C18 C65 130.0(11) . . ?
C19 C18 C65 124.5(12) . . ?
N4 C19 C20 125.5(8) . . ?
N4 C19 C18 109.8(9) . . ?
C20 C19 C18 124.7(10) . . ?
C1 C20 C19 127.1(8) . . ?
C1 C20 H20 116.4 . . ?
C19 C20 H20 116.4 . . ?
C22 C21 C26 117.5(9) . . ?
C22 C21 C5 123.1(8) . . ?
C26 C21 C5 119.4(9) . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.1(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.4(11) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 122.1(11) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 121.2(10) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.0(9) . . ?
C32 C27 C10 123.0(9) . . ?
C28 C27 C10 119.9(9) . . ?
C27 C28 C29 120.5(11) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.0(12) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.7(12) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.0(12) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 122.4(11) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N5 C33 C52 123.3(7) . . ?
N5 C33 C34 109.7(7) . . ?
C52 C33 C34 127.0(8) . . ?
C35 C34 C33 107.1(7) . . ?
C35 C34 C72 129.3(8) . . ?
C33 C34 C72 123.6(8) . . ?
C34 C35 C36 107.0(7) . . ?
C34 C35 C70 127.5(8) . . ?
C36 C35 C70 125.3(8) . . ?
N5 C36 C37 123.9(8) . . ?
N5 C36 C35 110.3(7) . . ?
C37 C36 C35 125.7(8) . . ?
C38 C37 C36 126.3(7) . . ?
C38 C37 H37 116.9 . . ?
C36 C37 H37 116.9 . . ?
C37 C38 N6 126.4(7) . . ?
C37 C38 C39 124.2(8) . . ?
N6 C38 C39 109.2(8) . . ?
C40 C39 C38 108.4(8) . . ?
C40 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
C39 C40 C41 106.5(8) . . ?
C39 C40 H40 126.8 . . ?
C41 C40 H40 126.8 . . ?
N6 C41 C42 125.7(7) . . ?
N6 C41 C40 109.6(8) . . ?
C42 C41 C40 124.7(8) . . ?
C41 C42 C43 124.2(8) . . ?
C41 C42 C53 118.9(7) . . ?
C43 C42 C53 116.9(8) . . ?
N7 C43 C44 110.4(7) . . ?
N7 C43 C42 124.7(7) . . ?
C44 C43 C42 124.8(8) . . ?
C45 C44 C43 107.4(8) . . ?
C45 C44 H44 126.3 . . ?
C43 C44 H44 126.3 . . ?
C44 C45 C46 107.4(7) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
N7 C46 C47 125.4(7) . . ?
N7 C46 C45 108.9(7) . . ?
C47 C46 C45 125.7(7) . . ?
C48 C47 C46 124.6(7) . . ?
C48 C47 C59 119.3(7) . . ?
C46 C47 C59 116.1(7) . . ?
N8 C48 C47 126.5(7) . . ?
N8 C48 C49 108.5(7) . . ?
C47 C48 C49 124.9(7) . . ?
C50 C49 C48 108.6(8) . . ?
C50 C49 H49 125.7 . . ?
C48 C49 H49 125.7 . . ?
C49 C50 C51 106.7(8) . . ?
C49 C50 H50 126.6 . . ?
C51 C50 H50 126.6 . . ?
C52 C51 N8 124.7(7) . . ?
C52 C51 C50 125.1(8) . . ?
N8 C51 C50 110.2(7) . . ?
C51 C52 C33 128.1(8) . . ?
C51 C52 H52 115.9 . . ?
C33 C52 H52 115.9 . . ?
C58 C53 C54 118.1(9) . . ?
C58 C53 C42 123.4(10) . . ?
C54 C53 C42 118.4(9) . . ?
C55 C54 C53 120.8(11) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 120.6(14) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.8(13) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 119.3(12) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C53 C58 C57 121.4(11) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C47 119.4(5) . . ?
C64 C59 C47 120.6(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
O1 C65 O2 120.3(13) . . ?
O1 C65 C18 127.2(14) . . ?
O2 C65 C18 112.4(13) . . ?
C76 C66 O2 107.9(19) . . ?
C76 C66 H66A 110.1 . . ?
O2 C66 H66A 110.1 . . ?
C76 C66 H66B 110.1 . . ?
O2 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
O4 C67 O3 121.0(13) . . ?
O4 C67 C17 128.5(15) . . ?
O3 C67 C17 110.5(13) . . ?
C69 C68 O3 104.8(14) . . ?
C69 C68 H68A 110.8 . . ?
O3 C68 H68A 110.8 . . ?
C69 C68 H68B 110.8 . . ?
O3 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O5 C70 O6 123.5(9) . . ?
O5 C70 C35 125.9(9) . . ?
O6 C70 C35 110.4(8) . . ?
C75 C71 O6 110.2(17) . . ?
C75 C71 H71A 109.6 . . ?
O6 C71 H71A 109.6 . . ?
C75 C71 H71B 109.6 . . ?
O6 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
O7 C72 O8 121.3(9) . . ?
O7 C72 C34 126.9(9) . . ?
O8 C72 C34 111.8(8) . . ?
O8 C73 C74 106.2(10) . . ?
O8 C73 H73A 110.5 . . ?
C74 C73 H73A 110.5 . . ?
O8 C73 H73B 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C4 N1 C1 105.6(7) . . ?
C4 N1 Fe1 125.1(5) . . ?
C1 N1 Fe1 126.4(6) . . ?
C6 N2 C9 107.2(6) . . ?
C6 N2 Fe1 122.8(5) . . ?
C9 N2 Fe1 125.1(5) . . ?
C11 N3 C14 106.7(7) . . ?
C11 N3 Fe1 127.9(5) . . ?
C14 N3 Fe1 123.1(6) . . ?
C19 N4 C16 106.7(8) . . ?
C19 N4 Fe1 125.8(6) . . ?
C16 N4 Fe1 125.7(6) . . ?
C36 N5 C33 105.9(7) . . ?
C36 N5 Fe2 125.9(6) . . ?
C33 N5 Fe2 125.7(5) . . ?
C41 N6 C38 106.3(7) . . ?
C41 N6 Fe2 124.4(5) . . ?
C38 N6 Fe2 124.1(5) . . ?
C43 N7 C46 105.8(6) . . ?
C43 N7 Fe2 126.3(5) . . ?
C46 N7 Fe2 126.6(5) . . ?
C48 N8 C51 105.9(6) . . ?
C48 N8 Fe2 126.3(5) . . ?
C51 N8 Fe2 125.6(5) . . ?
C65 O2 C66 112.1(12) . . ?
C67 O3 C68 115.5(12) . . ?
C70 O6 C71 116.7(8) . . ?
C72 O8 C73 117.5(8) . . ?
Fe1 O9 Fe2 166.7(3) . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 C76 H76A 129.3 . . ?
C66 C76 H76B 111.2 . . ?
H76A C76 H76B 98.3 . . ?
C66 C76 H76C 115.6 . . ?
H76A C76 H76C 98.6 . . ?
H76B C76 H76C 98.7 . . ?

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
C20 C1 C2 C3 174.2(8) . . . . ?
N1 C1 C2 C3 -3.0(10) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C3 C4 N1 -0.1(9) . . . . ?
C2 C3 C4 C5 -177.9(8) . . . . ?
N1 C4 C5 C6 8.0(12) . . . . ?
C3 C4 C5 C6 -174.5(7) . . . . ?
N1 C4 C5 C21 -170.1(7) . . . . ?
C3 C4 C5 C21 7.4(11) . . . . ?
C4 C5 C6 N2 -4.2(13) . . . . ?
C21 C5 C6 N2 173.9(7) . . . . ?
C4 C5 C6 C7 177.4(8) . . . . ?
C21 C5 C6 C7 -4.5(12) . . . . ?
C5 C6 C7 C8 177.8(8) . . . . ?
N2 C6 C7 C8 -0.8(10) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 N2 0.4(10) . . . . ?
C7 C8 C9 C10 -176.0(8) . . . . ?
N2 C9 C10 C11 -3.7(13) . . . . ?
C8 C9 C10 C11 172.1(8) . . . . ?
N2 C9 C10 C27 -179.5(7) . . . . ?
C8 C9 C10 C27 -3.7(12) . . . . ?
C9 C10 C11 N3 -0.1(13) . . . . ?
C27 C10 C11 N3 175.7(7) . . . . ?
C9 C10 C11 C12 -177.5(8) . . . . ?
C27 C10 C11 C12 -1.8(13) . . . . ?
N3 C11 C12 C13 -1.3(10) . . . . ?
C10 C11 C12 C13 176.5(8) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -179.9(8) . . . . ?
C12 C13 C14 N3 0.9(10) . . . . ?
N3 C14 C15 C16 2.6(13) . . . . ?
C13 C14 C15 C16 -176.5(8) . . . . ?
C14 C15 C16 N4 -2.1(13) . . . . ?
C14 C15 C16 C17 177.3(8) . . . . ?
N4 C16 C17 C18 0.9(10) . . . . ?
C15 C16 C17 C18 -178.6(8) . . . . ?
N4 C16 C17 C67 -174.7(9) . . . . ?
C15 C16 C17 C67 5.8(14) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C67 C17 C18 C19 175.0(9) . . . . ?
C16 C17 C18 C65 178.6(10) . . . . ?
C67 C17 C18 C65 -6.3(19) . . . . ?
C17 C18 C19 N4 -0.8(10) . . . . ?
C65 C18 C19 N4 -179.5(9) . . . . ?
C17 C18 C19 C20 -178.9(8) . . . . ?
C65 C18 C19 C20 2.4(15) . . . . ?
N1 C1 C20 C19 0.4(14) . . . . ?
C2 C1 C20 C19 -176.4(8) . . . . ?
N4 C19 C20 C1 -1.0(14) . . . . ?
C18 C19 C20 C1 176.8(8) . . . . ?
C6 C5 C21 C22 90.7(11) . . . . ?
C4 C5 C21 C22 -91.1(11) . . . . ?
C6 C5 C21 C26 -88.2(11) . . . . ?
C4 C5 C21 C26 90.1(11) . . . . ?
C26 C21 C22 C23 0.0(17) . . . . ?
C5 C21 C22 C23 -178.9(10) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C22 C21 C26 C25 0.1(19) . . . . ?
C5 C21 C26 C25 179.0(12) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C9 C10 C27 C32 108.7(12) . . . . ?
C11 C10 C27 C32 -67.4(13) . . . . ?
C9 C10 C27 C28 -66.9(12) . . . . ?
C11 C10 C27 C28 116.9(11) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C10 C27 C28 C29 174.6(12) . . . . ?
C27 C28 C29 C30 5(2) . . . . ?
C28 C29 C30 C31 -8(3) . . . . ?
C29 C30 C31 C32 6(3) . . . . ?
C28 C27 C32 C31 -1(2) . . . . ?
C10 C27 C32 C31 -176.3(11) . . . . ?
C30 C31 C32 C27 -2(2) . . . . ?
N5 C33 C34 C35 2.4(9) . . . . ?
C52 C33 C34 C35 -177.9(7) . . . . ?
N5 C33 C34 C72 -174.5(7) . . . . ?
C52 C33 C34 C72 5.2(13) . . . . ?
C33 C34 C35 C36 -2.4(8) . . . . ?
C72 C34 C35 C36 174.3(8) . . . . ?
C33 C34 C35 C70 171.9(7) . . . . ?
C72 C34 C35 C70 -11.4(14) . . . . ?
C34 C35 C36 N5 1.6(8) . . . . ?
C70 C35 C36 N5 -172.8(7) . . . . ?
C34 C35 C36 C37 178.8(7) . . . . ?
C70 C35 C36 C37 4.4(12) . . . . ?
N5 C36 C37 C38 -1.8(12) . . . . ?
C35 C36 C37 C38 -178.7(7) . . . . ?
C36 C37 C38 N6 -0.5(13) . . . . ?
C36 C37 C38 C39 173.0(8) . . . . ?
C37 C38 C39 C40 -173.0(8) . . . . ?
N6 C38 C39 C40 1.4(10) . . . . ?
C38 C39 C40 C41 -1.7(10) . . . . ?
C39 C40 C41 N6 1.5(10) . . . . ?
C39 C40 C41 C42 179.0(8) . . . . ?
N6 C41 C42 C43 -1.5(12) . . . . ?
C40 C41 C42 C43 -178.6(8) . . . . ?
N6 C41 C42 C53 178.7(7) . . . . ?
C40 C41 C42 C53 1.6(12) . . . . ?
C41 C42 C43 N7 9.4(13) . . . . ?
C53 C42 C43 N7 -170.8(7) . . . . ?
C41 C42 C43 C44 -174.2(7) . . . . ?
C53 C42 C43 C44 5.7(12) . . . . ?
N7 C43 C44 C45 -0.2(9) . . . . ?
C42 C43 C44 C45 -177.1(7) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C44 C45 C46 N7 -1.3(9) . . . . ?
C44 C45 C46 C47 178.1(7) . . . . ?
N7 C46 C47 C48 -1.8(12) . . . . ?
C45 C46 C47 C48 178.8(7) . . . . ?
N7 C46 C47 C59 175.7(6) . . . . ?
C45 C46 C47 C59 -3.6(11) . . . . ?
C46 C47 C48 N8 -1.6(12) . . . . ?
C59 C47 C48 N8 -179.1(6) . . . . ?
C46 C47 C48 C49 -178.3(7) . . . . ?
C59 C47 C48 C49 4.2(11) . . . . ?
N8 C48 C49 C50 0.5(9) . . . . ?
C47 C48 C49 C50 177.7(7) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C49 C50 C51 C52 -179.9(8) . . . . ?
C49 C50 C51 N8 -2.8(10) . . . . ?
N8 C51 C52 C33 -0.7(13) . . . . ?
C50 C51 C52 C33 176.0(8) . . . . ?
N5 C33 C52 C51 0.5(13) . . . . ?
C34 C33 C52 C51 -179.1(8) . . . . ?
C41 C42 C53 C58 61.4(11) . . . . ?
C43 C42 C53 C58 -118.4(9) . . . . ?
C41 C42 C53 C54 -121.5(9) . . . . ?
C43 C42 C53 C54 58.7(10) . . . . ?
C58 C53 C54 C55 -1.4(14) . . . . ?
C42 C53 C54 C55 -178.6(8) . . . . ?
C53 C54 C55 C56 1.5(17) . . . . ?
C54 C55 C56 C57 -1.6(19) . . . . ?
C55 C56 C57 C58 1.5(19) . . . . ?
C54 C53 C58 C57 1.4(13) . . . . ?
C42 C53 C58 C57 178.5(8) . . . . ?
C56 C57 C58 C53 -1.5(16) . . . . ?
C48 C47 C59 C60 85.0(8) . . . . ?
C46 C47 C59 C60 -92.7(7) . . . . ?
C48 C47 C59 C64 -94.7(7) . . . . ?
C46 C47 C59 C64 87.6(7) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C47 C59 C60 C61 -179.7(6) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C47 C59 C64 C63 179.7(6) . . . . ?
C17 C18 C65 O1 136.9(17) . . . . ?
C19 C18 C65 O1 -45(2) . . . . ?
C17 C18 C65 O2 -46.1(16) . . . . ?
C19 C18 C65 O2 132.4(11) . . . . ?
C18 C17 C67 O4 151.1(15) . . . . ?
C16 C17 C67 O4 -34(2) . . . . ?
C18 C17 C67 O3 -30.5(16) . . . . ?
C16 C17 C67 O3 144.0(10) . . . . ?
C34 C35 C70 O5 150.7(9) . . . . ?
C36 C35 C70 O5 -36.0(13) . . . . ?
C34 C35 C70 O6 -33.2(12) . . . . ?
C36 C35 C70 O6 140.0(8) . . . . ?
C35 C34 C72 O7 142.7(10) . . . . ?
C33 C34 C72 O7 -41.1(14) . . . . ?
C35 C34 C72 O8 -37.9(12) . . . . ?
C33 C34 C72 O8 138.3(8) . . . . ?
C5 C4 N1 C1 176.2(7) . . . . ?
C3 C4 N1 C1 -1.7(8) . . . . ?
C5 C4 N1 Fe1 14.4(10) . . . . ?
C3 C4 N1 Fe1 -163.4(5) . . . . ?
C20 C1 N1 C4 -174.4(8) . . . . ?
C2 C1 N1 C4 2.9(8) . . . . ?
C20 C1 N1 Fe1 -13.0(11) . . . . ?
C2 C1 N1 Fe1 164.3(5) . . . . ?
C5 C6 N2 C9 -177.6(7) . . . . ?
C7 C6 N2 C9 1.1(8) . . . . ?
C5 C6 N2 Fe1 -21.1(10) . . . . ?
C7 C6 N2 Fe1 157.5(5) . . . . ?
C10 C9 N2 C6 175.5(7) . . . . ?
C8 C9 N2 C6 -0.9(8) . . . . ?
C10 C9 N2 Fe1 19.7(10) . . . . ?
C8 C9 N2 Fe1 -156.7(5) . . . . ?
C10 C11 N3 C14 -176.1(7) . . . . ?
C12 C11 N3 C14 1.8(8) . . . . ?
C10 C11 N3 Fe1 -13.3(11) . . . . ?
C12 C11 N3 Fe1 164.6(5) . . . . ?
C15 C14 N3 C11 179.2(7) . . . . ?
C13 C14 N3 C11 -1.7(8) . . . . ?
C15 C14 N3 Fe1 15.3(10) . . . . ?
C13 C14 N3 Fe1 -165.5(5) . . . . ?
C20 C19 N4 C16 179.4(8) . . . . ?
C18 C19 N4 C16 1.3(9) . . . . ?
C20 C19 N4 Fe1 13.8(11) . . . . ?
C18 C19 N4 Fe1 -164.2(5) . . . . ?
C15 C16 N4 C19 178.2(7) . . . . ?
C17 C16 N4 C19 -1.4(9) . . . . ?
C15 C16 N4 Fe1 -16.3(11) . . . . ?
C17 C16 N4 Fe1 164.2(5) . . . . ?
C37 C36 N5 C33 -177.4(7) . . . . ?
C35 C36 N5 C33 -0.1(8) . . . . ?
C37 C36 N5 Fe2 -14.5(10) . . . . ?
C35 C36 N5 Fe2 162.8(5) . . . . ?
C52 C33 N5 C36 178.9(7) . . . . ?
C34 C33 N5 C36 -1.4(8) . . . . ?
C52 C33 N5 Fe2 16.0(10) . . . . ?
C34 C33 N5 Fe2 -164.4(5) . . . . ?
C42 C41 N6 C38 -178.1(7) . . . . ?
C40 C41 N6 C38 -0.6(8) . . . . ?
C42 C41 N6 Fe2 -22.9(10) . . . . ?
C40 C41 N6 Fe2 154.5(5) . . . . ?
C37 C38 N6 C41 173.8(8) . . . . ?
C39 C38 N6 C41 -0.4(8) . . . . ?
C37 C38 N6 Fe2 18.5(11) . . . . ?
C39 C38 N6 Fe2 -155.7(5) . . . . ?
C44 C43 N7 C46 -0.6(8) . . . . ?
C42 C43 N7 C46 176.2(7) . . . . ?
C44 C43 N7 Fe2 -168.7(5) . . . . ?
C42 C43 N7 Fe2 8.2(11) . . . . ?
C47 C46 N7 C43 -178.2(7) . . . . ?
C45 C46 N7 C43 1.2(8) . . . . ?
C47 C46 N7 Fe2 -10.2(10) . . . . ?
C45 C46 N7 Fe2 169.2(5) . . . . ?
C47 C48 N8 C51 -179.4(7) . . . . ?
C49 C48 N8 C51 -2.2(8) . . . . ?
C47 C48 N8 Fe2 16.7(10) . . . . ?
C49 C48 N8 Fe2 -166.2(5) . . . . ?
C52 C51 N8 C48 -179.8(7) . . . . ?
C50 C51 N8 C48 3.1(8) . . . . ?
C52 C51 N8 Fe2 -15.7(11) . . . . ?
C50 C51 N8 Fe2 167.2(5) . . . . ?
O1 C65 O2 C66 -3(2) . . . . ?
C18 C65 O2 C66 179.7(11) . . . . ?
C76 C66 O2 C65 131(2) . . . . ?
O4 C67 O3 C68 4(2) . . . . ?
C17 C67 O3 C68 -174.8(10) . . . . ?
C69 C68 O3 C67 -80.7(19) . . . . ?
O5 C70 O6 C71 -4.2(14) . . . . ?
C35 C70 O6 C71 179.6(9) . . . . ?
C75 C71 O6 C70 154(3) . . . . ?
O7 C72 O8 C73 -2.9(13) . . . . ?
C34 C72 O8 C73 177.7(8) . . . . ?
C74 C73 O8 C72 172.0(11) . . . . ?
N3 Fe1 O9 Fe2 -49.7(13) . . . . ?
N2 Fe1 O9 Fe2 -138.6(13) . . . . ?
N1 Fe1 O9 Fe2 132.3(13) . . . . ?
N4 Fe1 O9 Fe2 41.7(13) . . . . ?
N6 Fe2 O9 Fe1 -70.7(13) . . . . ?
N7 Fe2 O9 Fe1 -160.1(12) . . . . ?
N8 Fe2 O9 Fe1 109.5(13) . . . . ?
N5 Fe2 O9 Fe1 18.9(13) . . . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1959224'
loop_
_audit_author_name
_audit_author_address
'Sk Amanullah'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H72 N8 O16 Zn2, 2(C H Cl3)'
_chemical_formula_sum            'C90 H74 Cl6 N8 O16 Zn2'
_chemical_formula_weight         1867.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.301(3)
_cell_length_b                   13.669(3)
_cell_length_c                   14.795(4)
_cell_angle_alpha                92.292(8)
_cell_angle_beta                 90.441(9)
_cell_angle_gamma                109.916(7)
_cell_volume                     2146.5(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    119(2)
_cell_measurement_reflns_used    8165
_cell_measurement_theta_min      2.148
_cell_measurement_theta_max      25.820

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   0.822
_exptl_transmission_factor_max   0.877
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      119(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21644
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8165
_reflns_number_gt                5203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+1.2365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8165
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67375(4) 0.39401(3) 0.49175(3) 0.04010(15) Uani 1 1 d . . . . .
C1 C 0.4955(3) 0.1696(3) 0.4734(3) 0.0448(9) Uani 1 1 d . . . . .
C2 C 0.3951(4) 0.0940(3) 0.5187(3) 0.0584(11) Uani 1 1 d . . . . .
H2 H 0.358929 0.021841 0.502316 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3624(4) 0.1444(3) 0.5882(3) 0.0555(11) Uani 1 1 d . . . . .
H3 H 0.300097 0.114140 0.631317 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4396(3) 0.2541(3) 0.5857(3) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.4301(3) 0.3337(3) 0.6429(2) 0.0408(9) Uani 1 1 d . . . . .
C6 C 0.5005(3) 0.4395(3) 0.6336(2) 0.0418(9) Uani 1 1 d . . . . .
C7 C 0.4780(4) 0.5261(3) 0.6808(3) 0.0496(10) Uani 1 1 d . . . . .
H7 H 0.412727 0.521742 0.722228 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5659(4) 0.6136(3) 0.6553(3) 0.0490(10) Uani 1 1 d . . . . .
H8 H 0.573924 0.682687 0.674645 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6463(3) 0.5834(3) 0.5929(2) 0.0409(9) Uani 1 1 d . . . . .
C10 C 0.7564(4) 0.6496(3) 0.5593(3) 0.0440(9) Uani 1 1 d . . . . .
H10 H 0.778439 0.721091 0.577594 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8397(3) 0.6240(3) 0.5014(2) 0.0378(8) Uani 1 1 d . . . . .
C12 C 0.9615(3) 0.6918(3) 0.4757(2) 0.0374(8) Uani 1 1 d . . . . .
C13 C 1.0048(3) 0.6380(3) 0.4127(2) 0.0372(8) Uani 1 1 d . . . . .
C14 C 0.9102(3) 0.5370(3) 0.3986(2) 0.0357(8) Uani 1 1 d . . . . .
C15 C 0.9100(3) 0.4591(3) 0.3334(2) 0.0366(8) Uani 1 1 d . . . . .
C16 C 0.8224(3) 0.3576(3) 0.3263(2) 0.0393(8) Uani 1 1 d . . . . .
C17 C 0.8220(3) 0.2757(3) 0.2606(2) 0.0432(9) Uani 1 1 d . . . . .
C18 C 0.7242(4) 0.1885(3) 0.2814(3) 0.0456(9) Uani 1 1 d . . . . .
C19 C 0.6634(3) 0.2162(3) 0.3584(2) 0.0408(9) Uani 1 1 d . . . . .
C20 C 0.5587(4) 0.1479(3) 0.4009(3) 0.0474(10) Uani 1 1 d . . . . .
H20 H 0.527981 0.078316 0.376383 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3404(3) 0.3081(3) 0.7193(3) 0.0447(9) Uani 1 1 d . . . . .
C22 C 0.2120(4) 0.2643(3) 0.7049(3) 0.0528(10) Uani 1 1 d . . . . .
H22 H 0.178687 0.247542 0.644850 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1314(4) 0.2445(4) 0.7769(3) 0.0642(12) Uani 1 1 d . . . . .
H23 H 0.043117 0.214875 0.765965 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1772(5) 0.2669(4) 0.8631(3) 0.0741(14) Uani 1 1 d . . . . .
H24 H 0.121249 0.253141 0.912288 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3041(5) 0.3093(4) 0.8789(3) 0.0829(16) Uani 1 1 d . . . . .
H25 H 0.336490 0.323551 0.939258 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3856(4) 0.3315(4) 0.8071(3) 0.0660(13) Uani 1 1 d . . . . .
H26 H 0.473566 0.363215 0.818597 0.079 Uiso 1 1 calc R U . . .
C27 C 1.0057(4) 0.4916(3) 0.2604(3) 0.0449(9) Uani 1 1 d . . . . .
C28 C 0.9782(6) 0.5390(4) 0.1867(3) 0.0758(14) Uani 1 1 d . . . . .
H28 H 0.900114 0.550426 0.182071 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0666(9) 0.5699(5) 0.1188(4) 0.119(3) Uani 1 1 d . . . . .
H29 H 1.048498 0.603195 0.067962 0.142 Uiso 1 1 calc R U . . .
C30 C 1.1792(9) 0.5530(6) 0.1243(6) 0.143(4) Uani 1 1 d . . . . .
H30 H 1.238642 0.573431 0.077485 0.171 Uiso 1 1 calc R U . . .
C31 C 1.2039(5) 0.5068(5) 0.1975(5) 0.112(3) Uani 1 1 d . . . . .
H31 H 1.282288 0.495851 0.202246 0.134 Uiso 1 1 calc R U . . .
C32 C 1.1194(4) 0.4754(4) 0.2649(3) 0.0683(13) Uani 1 1 d . . . . .
H32 H 1.139059 0.442244 0.315206 0.082 Uiso 1 1 calc R U . . .
C33 C 0.6847(5) 0.0862(3) 0.2333(3) 0.0599(11) Uani 1 1 d . . . . .
C34 C 0.7192(8) -0.0140(5) 0.1090(6) 0.171(4) Uani 1 1 d . . . . .
H34A H 0.737249 -0.068028 0.143614 0.205 Uiso 1 1 calc R U . . .
H34B H 0.628133 -0.038859 0.093407 0.205 Uiso 1 1 calc R U . . .
C35 C 0.7868(14) 0.0029(7) 0.0328(8) 0.296(9) Uani 1 1 d . . . . .
H35A H 0.764689 -0.062020 -0.004418 0.443 Uiso 1 1 calc R U . . .
H35B H 0.768021 0.056054 -0.001365 0.443 Uiso 1 1 calc R U . . .
H35C H 0.876823 0.026969 0.048698 0.443 Uiso 1 1 calc R U . . .
C36 C 0.9017(4) 0.2822(3) 0.1792(3) 0.0539(11) Uani 1 1 d . . . . .
C37 C 1.0760(6) 0.2522(5) 0.1164(4) 0.101(2) Uani 1 1 d . . . . .
H37A H 1.024793 0.204831 0.067380 0.121 Uiso 1 1 calc R U . . .
H37B H 1.109724 0.323317 0.093611 0.121 Uiso 1 1 calc R U . . .
C38 C 1.1755(9) 0.2189(8) 0.1431(6) 0.196(5) Uani 1 1 d . . . . .
H38A H 1.228796 0.218844 0.091195 0.294 Uiso 1 1 calc R U . . .
H38B H 1.225716 0.266447 0.191388 0.294 Uiso 1 1 calc R U . . .
H38C H 1.141095 0.148393 0.165252 0.294 Uiso 1 1 calc R U . . .
C39 C 1.1352(3) 0.6785(3) 0.3767(2) 0.0414(9) Uani 1 1 d . . . . .
C40 C 1.2762(4) 0.8036(4) 0.2861(4) 0.0817(16) Uani 1 1 d . . . . .
H40A H 1.330436 0.837053 0.339432 0.098 Uiso 1 1 calc R U . . .
H40B H 1.311375 0.753854 0.256019 0.098 Uiso 1 1 calc R U . . .
C41 C 1.2723(6) 0.8819(5) 0.2238(5) 0.144(3) Uani 1 1 d . . . . .
H41A H 1.357689 0.919671 0.203930 0.215 Uiso 1 1 calc R U . . .
H41B H 1.218815 0.848040 0.171095 0.215 Uiso 1 1 calc R U . . .
H41C H 1.237808 0.930942 0.254210 0.215 Uiso 1 1 calc R U . . .
C42 C 1.0380(4) 0.7974(3) 0.5131(3) 0.0469(9) Uani 1 1 d . . . . .
C43 C 1.0405(5) 0.9417(4) 0.6076(4) 0.0911(18) Uani 1 1 d . . . . .
H43A H 1.086928 0.992385 0.563241 0.109 Uiso 1 1 calc R U . . .
H43B H 1.101650 0.933689 0.652466 0.109 Uiso 1 1 calc R U . . .
C44 C 0.9463(7) 0.9778(5) 0.6530(5) 0.138(3) Uani 1 1 d . . . . .
H44A H 0.988667 1.045218 0.684753 0.207 Uiso 1 1 calc R U . . .
H44B H 0.886453 0.985299 0.607827 0.207 Uiso 1 1 calc R U . . .
H44C H 0.901104 0.926890 0.696616 0.207 Uiso 1 1 calc R U . . .
C45 C 0.5906(6) 0.2783(6) 0.0757(4) 0.112(2) Uani 1 1 d . . . . .
H45 H 0.676102 0.284823 0.099581 0.134 Uiso 1 1 calc R U . . .
N1 N 0.5196(3) 0.2655(2) 0.5155(2) 0.0409(7) Uani 1 1 d . . . . .
N2 N 0.6009(3) 0.4768(2) 0.5787(2) 0.0403(7) Uani 1 1 d . . . . .
N3 N 0.8128(3) 0.5299(2) 0.4562(2) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.7237(3) 0.3176(2) 0.3840(2) 0.0400(7) Uani 1 1 d . . . . .
O1 O 0.5999(4) 0.0115(3) 0.2520(3) 0.1093(15) Uani 1 1 d . . . . .
O2 O 0.7532(4) 0.0837(3) 0.1640(3) 0.1267(18) Uani 1 1 d . . . . .
O3 O 0.9982(3) 0.2514(2) 0.1956(2) 0.0707(9) Uani 1 1 d . . . . .
O4 O 0.8774(3) 0.3087(3) 0.1074(2) 0.0784(10) Uani 1 1 d . . . . .
O5 O 1.1471(2) 0.7485(2) 0.31447(19) 0.0574(7) Uani 1 1 d . . . . .
O6 O 1.2212(2) 0.6538(2) 0.40254(18) 0.0512(7) Uani 1 1 d . . . . .
O7 O 1.1473(3) 0.8385(2) 0.4994(2) 0.0726(9) Uani 1 1 d . . . . .
O8 O 0.9716(3) 0.8420(2) 0.5622(2) 0.0748(9) Uani 1 1 d . . . . .
Cl1 Cl 0.57432(19) 0.22461(15) -0.03317(13) 0.1274(6) Uani 1 1 d . . . . .
Cl2 Cl 0.4796(2) 0.1973(3) 0.14439(15) 0.1842(12) Uani 1 1 d . . . . .
Cl3 Cl 0.5806(3) 0.4012(2) 0.07514(17) 0.1759(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.036(3) . ?
Zn1 N1 2.054(3) . ?
Zn1 N4 2.058(3) . ?
Zn1 N3 2.073(3) . ?
Zn1 O6 2.205(3) 2_766 ?
C1 N1 1.367(5) . ?
C1 C20 1.371(5) . ?
C1 C2 1.440(5) . ?
C2 C3 1.339(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.458(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.361(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.405(5) . ?
C5 C21 1.495(5) . ?
C6 N2 1.364(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.338(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.444(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 N2 1.376(4) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.363(4) . ?
C11 C12 1.437(5) . ?
C12 C13 1.360(5) . ?
C12 C42 1.488(5) . ?
C13 C14 1.435(5) . ?
C13 C39 1.497(5) . ?
C14 N3 1.377(4) . ?
C14 C15 1.407(5) . ?
C15 C16 1.403(5) . ?
C15 C27 1.503(5) . ?
C16 N4 1.381(4) . ?
C16 C17 1.452(5) . ?
C17 C18 1.369(5) . ?
C17 C36 1.497(5) . ?
C18 C19 1.438(5) . ?
C18 C33 1.467(5) . ?
C19 N4 1.356(4) . ?
C19 C20 1.404(5) . ?
C20 H20 0.9500 . ?
C21 C26 1.378(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 C32 1.378(6) . ?
C28 C29 1.396(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.349(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.182(5) . ?
C33 O2 1.295(5) . ?
C34 C35 1.351(11) . ?
C34 O2 1.466(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O4 1.195(5) . ?
C36 O3 1.319(5) . ?
C37 C38 1.408(9) . ?
C37 O3 1.468(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O6 1.197(4) . ?
C39 O5 1.329(4) . ?
C40 C41 1.453(7) . ?
C40 O5 1.469(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O7 1.194(5) . ?
C42 O8 1.322(5) . ?
C43 O8 1.453(5) . ?
C43 C44 1.473(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Cl3 1.721(8) . ?
C45 Cl1 1.725(6) . ?
C45 Cl2 1.732(7) . ?
C45 H45 1.0000 . ?

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 Zn1 N1 87.67(12) . . ?
N2 Zn1 N4 167.91(11) . . ?
N1 Zn1 N4 91.50(12) . . ?
N2 Zn1 N3 90.58(12) . . ?
N1 Zn1 N3 172.02(11) . . ?
N4 Zn1 N3 88.58(11) . . ?
N2 Zn1 O6 94.92(11) . 2_766 ?
N1 Zn1 O6 88.89(11) . 2_766 ?
N4 Zn1 O6 97.13(11) . 2_766 ?
N3 Zn1 O6 99.01(11) . 2_766 ?
N1 C1 C20 125.6(3) . . ?
N1 C1 C2 109.3(3) . . ?
C20 C1 C2 125.1(4) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.8(3) . . ?
N1 C4 C3 108.3(3) . . ?
C5 C4 C3 125.9(4) . . ?
C4 C5 C6 123.8(3) . . ?
C4 C5 C21 119.4(3) . . ?
C6 C5 C21 116.8(3) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 109.1(3) . . ?
C5 C6 C7 125.4(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
C10 C9 N2 125.4(3) . . ?
C10 C9 C8 125.3(3) . . ?
N2 C9 C8 109.0(3) . . ?
C9 C10 C11 127.6(3) . . ?
C9 C10 H10 116.2 . . ?
C11 C10 H10 116.2 . . ?
N3 C11 C10 123.9(3) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 126.8(3) . . ?
C13 C12 C11 107.0(3) . . ?
C13 C12 C42 123.1(3) . . ?
C11 C12 C42 129.6(3) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C39 122.9(3) . . ?
C14 C13 C39 129.3(3) . . ?
N3 C14 C15 124.3(3) . . ?
N3 C14 C13 108.6(3) . . ?
C15 C14 C13 127.0(3) . . ?
C16 C15 C14 125.8(3) . . ?
C16 C15 C27 117.7(3) . . ?
C14 C15 C27 116.3(3) . . ?
N4 C16 C15 125.1(3) . . ?
N4 C16 C17 108.3(3) . . ?
C15 C16 C17 126.6(3) . . ?
C18 C17 C16 106.8(3) . . ?
C18 C17 C36 123.9(3) . . ?
C16 C17 C36 129.0(3) . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 C33 127.1(4) . . ?
C19 C18 C33 125.7(4) . . ?
N4 C19 C20 125.5(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 124.9(3) . . ?
C1 C20 C19 127.8(3) . . ?
C1 C20 H20 116.1 . . ?
C19 C20 H20 116.1 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C5 119.7(3) . . ?
C22 C21 C5 122.1(4) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 C15 118.6(4) . . ?
C32 C27 C15 122.3(4) . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.8(7) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O1 C33 O2 120.7(4) . . ?
O1 C33 C18 126.4(4) . . ?
O2 C33 C18 112.9(4) . . ?
C35 C34 O2 108.9(6) . . ?
C35 C34 H34A 109.9 . . ?
O2 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
O2 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 O3 124.6(4) . . ?
O4 C36 C17 123.5(4) . . ?
O3 C36 C17 111.9(4) . . ?
C38 C37 O3 108.0(6) . . ?
C38 C37 H37A 110.1 . . ?
O3 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O3 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 O5 123.1(3) . . ?
O6 C39 C13 124.3(3) . . ?
O5 C39 C13 112.6(3) . . ?
C41 C40 O5 108.1(4) . . ?
C41 C40 H40A 110.1 . . ?
O5 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
O5 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 O8 123.2(4) . . ?
O7 C42 C12 123.9(4) . . ?
O8 C42 C12 112.9(3) . . ?
O8 C43 C44 106.5(5) . . ?
O8 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O8 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl3 C45 Cl1 110.0(4) . . ?
Cl3 C45 Cl2 112.1(4) . . ?
Cl1 C45 Cl2 110.2(4) . . ?
Cl3 C45 H45 108.2 . . ?
Cl1 C45 H45 108.2 . . ?
Cl2 C45 H45 108.2 . . ?
C4 N1 C1 107.7(3) . . ?
C4 N1 Zn1 126.7(2) . . ?
C1 N1 Zn1 124.3(2) . . ?
C6 N2 C9 107.0(3) . . ?
C6 N2 Zn1 127.7(2) . . ?
C9 N2 Zn1 125.3(2) . . ?
C11 N3 C14 107.5(3) . . ?
C11 N3 Zn1 124.6(2) . . ?
C14 N3 Zn1 126.3(2) . . ?
C19 N4 C16 108.1(3) . . ?
C19 N4 Zn1 124.5(2) . . ?
C16 N4 Zn1 127.4(2) . . ?
C33 O2 C34 117.5(4) . . ?
C36 O3 C37 113.8(4) . . ?
C39 O5 C40 115.7(3) . . ?
C39 O6 Zn1 152.5(3) . 2_766 ?
C42 O8 C43 116.8(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
N1 C1 C2 C3 -1.5(5) . . . . ?
C20 C1 C2 C3 177.1(4) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C2 C3 C4 N1 -1.7(4) . . . . ?
C2 C3 C4 C5 176.1(4) . . . . ?
N1 C4 C5 C6 2.2(6) . . . . ?
C3 C4 C5 C6 -175.2(3) . . . . ?
N1 C4 C5 C21 -177.9(3) . . . . ?
C3 C4 C5 C21 4.7(5) . . . . ?
C4 C5 C6 N2 -11.7(6) . . . . ?
C21 C5 C6 N2 168.4(3) . . . . ?
C4 C5 C6 C7 168.2(4) . . . . ?
C21 C5 C6 C7 -11.7(5) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C10 -172.1(4) . . . . ?
C7 C8 C9 N2 2.7(4) . . . . ?
N2 C9 C10 C11 3.6(6) . . . . ?
C8 C9 C10 C11 177.6(4) . . . . ?
C9 C10 C11 N3 12.0(6) . . . . ?
C9 C10 C11 C12 -172.0(4) . . . . ?
N3 C11 C12 C13 1.8(4) . . . . ?
C10 C11 C12 C13 -174.7(4) . . . . ?
N3 C11 C12 C42 -172.6(3) . . . . ?
C10 C11 C12 C42 10.8(6) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C42 C12 C13 C14 175.2(3) . . . . ?
C11 C12 C13 C39 -173.1(3) . . . . ?
C42 C12 C13 C39 1.7(5) . . . . ?
C12 C13 C14 N3 -2.3(4) . . . . ?
C39 C13 C14 N3 170.6(3) . . . . ?
C12 C13 C14 C15 173.7(3) . . . . ?
C39 C13 C14 C15 -13.4(6) . . . . ?
N3 C14 C15 C16 -10.9(6) . . . . ?
C13 C14 C15 C16 173.7(3) . . . . ?
N3 C14 C15 C27 163.4(3) . . . . ?
C13 C14 C15 C27 -12.0(5) . . . . ?
C14 C15 C16 N4 -1.4(6) . . . . ?
C27 C15 C16 N4 -175.6(3) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C27 C15 C16 C17 7.0(5) . . . . ?
N4 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C18 176.9(3) . . . . ?
N4 C16 C17 C36 173.6(4) . . . . ?
C15 C16 C17 C36 -8.6(6) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C36 C17 C18 C19 -174.0(4) . . . . ?
C16 C17 C18 C33 178.9(4) . . . . ?
C36 C17 C18 C33 4.1(6) . . . . ?
C17 C18 C19 N4 -0.5(4) . . . . ?
C33 C18 C19 N4 -178.6(4) . . . . ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C33 C18 C19 C20 2.2(6) . . . . ?
N1 C1 C20 C19 3.8(7) . . . . ?
C2 C1 C20 C19 -174.6(4) . . . . ?
N4 C19 C20 C1 1.8(6) . . . . ?
C18 C19 C20 C1 -179.1(4) . . . . ?
C4 C5 C21 C26 118.1(4) . . . . ?
C6 C5 C21 C26 -62.0(5) . . . . ?
C4 C5 C21 C22 -63.9(5) . . . . ?
C6 C5 C21 C22 116.0(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C5 C21 C22 C23 -178.0(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C22 C21 C26 C25 1.4(7) . . . . ?
C5 C21 C26 C25 179.5(4) . . . . ?
C24 C25 C26 C21 -2.1(8) . . . . ?
C16 C15 C27 C28 91.6(4) . . . . ?
C14 C15 C27 C28 -83.1(4) . . . . ?
C16 C15 C27 C32 -88.2(5) . . . . ?
C14 C15 C27 C32 97.0(4) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C15 C27 C28 C29 179.7(4) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C28 C29 C30 C31 -0.8(11) . . . . ?
C29 C30 C31 C32 1.0(11) . . . . ?
C30 C31 C32 C27 -0.9(9) . . . . ?
C28 C27 C32 C31 0.6(7) . . . . ?
C15 C27 C32 C31 -179.5(4) . . . . ?
C17 C18 C33 O1 -179.9(5) . . . . ?
C19 C18 C33 O1 -2.2(8) . . . . ?
C17 C18 C33 O2 -0.4(7) . . . . ?
C19 C18 C33 O2 177.3(4) . . . . ?
C18 C17 C36 O4 89.5(5) . . . . ?
C16 C17 C36 O4 -84.2(6) . . . . ?
C18 C17 C36 O3 -88.0(5) . . . . ?
C16 C17 C36 O3 98.3(5) . . . . ?
C12 C13 C39 O6 98.9(5) . . . . ?
C14 C13 C39 O6 -73.0(5) . . . . ?
C12 C13 C39 O5 -78.9(4) . . . . ?
C14 C13 C39 O5 109.2(4) . . . . ?
C13 C12 C42 O7 -8.9(6) . . . . ?
C11 C12 C42 O7 164.7(4) . . . . ?
C13 C12 C42 O8 169.9(3) . . . . ?
C11 C12 C42 O8 -16.5(5) . . . . ?
C5 C4 N1 C1 -177.0(3) . . . . ?
C3 C4 N1 C1 0.8(4) . . . . ?
C5 C4 N1 Zn1 15.2(5) . . . . ?
C3 C4 N1 Zn1 -167.0(2) . . . . ?
C20 C1 N1 C4 -178.2(4) . . . . ?
C2 C1 N1 C4 0.4(4) . . . . ?
C20 C1 N1 Zn1 -10.1(5) . . . . ?
C2 C1 N1 Zn1 168.5(3) . . . . ?
C5 C6 N2 C9 -177.1(3) . . . . ?
C7 C6 N2 C9 2.9(4) . . . . ?
C5 C6 N2 Zn1 2.6(5) . . . . ?
C7 C6 N2 Zn1 -177.3(2) . . . . ?
C10 C9 N2 C6 171.3(4) . . . . ?
C8 C9 N2 C6 -3.5(4) . . . . ?
C10 C9 N2 Zn1 -8.4(5) . . . . ?
C8 C9 N2 Zn1 176.8(2) . . . . ?
C10 C11 N3 C14 173.4(3) . . . . ?
C12 C11 N3 C14 -3.2(4) . . . . ?
C10 C11 N3 Zn1 -20.0(5) . . . . ?
C12 C11 N3 Zn1 163.3(2) . . . . ?
C15 C14 N3 C11 -172.7(3) . . . . ?
C13 C14 N3 C11 3.4(4) . . . . ?
C15 C14 N3 Zn1 21.0(5) . . . . ?
C13 C14 N3 Zn1 -162.8(2) . . . . ?
C20 C19 N4 C16 179.1(3) . . . . ?
C18 C19 N4 C16 0.0(4) . . . . ?
C20 C19 N4 Zn1 -0.1(5) . . . . ?
C18 C19 N4 Zn1 -179.3(2) . . . . ?
C15 C16 N4 C19 -177.3(3) . . . . ?
C17 C16 N4 C19 0.5(4) . . . . ?
C15 C16 N4 Zn1 1.9(5) . . . . ?
C17 C16 N4 Zn1 179.8(2) . . . . ?
O1 C33 O2 C34 1.6(9) . . . . ?
C18 C33 O2 C34 -178.0(6) . . . . ?
C35 C34 O2 C33 170.1(10) . . . . ?
O4 C36 O3 C37 0.0(6) . . . . ?
C17 C36 O3 C37 177.5(4) . . . . ?
C38 C37 O3 C36 179.4(6) . . . . ?
O6 C39 O5 C40 -6.8(6) . . . . ?
C13 C39 O5 C40 171.0(4) . . . . ?
C41 C40 O5 C39 -175.6(5) . . . . ?
O5 C39 O6 Zn1 144.4(4) . . . 2_766 ?
C13 C39 O6 Zn1 -33.2(8) . . . 2_766 ?
O7 C42 O8 C43 -6.1(7) . . . . ?
C12 C42 O8 C43 175.1(4) . . . . ?
C44 C43 O8 C42 176.9(5) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_shelx_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc207mmj
_database_code_depnum_ccdc_archive 'CCDC 1854377'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.8b02063 2018
loop_
_audit_author_name
_audit_author_address
'Dr. Rajat Saha'
;Kazi Nazrul University
India
;
_audit_update_record             
;
2018-07-07 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ZnDEsC
_chemical_name_common            'Zinc Diesterporphyrin'
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 N5 O4 Zn, C4 H10 O'
_chemical_formula_sum            'C45 H38 N5 O5 Zn'
_chemical_formula_weight         794.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   13.344(3)
_cell_length_b                   21.257(5)
_cell_length_c                   14.059(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3987.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8922
_cell_measurement_theta_min      1.737
_cell_measurement_theta_max      27.446

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   0.899
_exptl_transmission_factor_max   0.923
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8922
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4686
_reflns_number_gt                4150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.1010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4686
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.89473(2) 0.750000 0.59761(2) 0.03259(8) Uani 1 2 d S T P . .
O1 O 0.93250(12) 0.67556(16) 0.94168(7) 0.1702(14) Uani 1 1 d . . . . .
O3 O 1.0501(3) 0.63085(11) 0.97477(18) 0.1607(12) Uani 1 1 d . . . . .
N1 N 0.91927(8) 0.84513(5) 0.58701(7) 0.0350(2) Uani 1 1 d . . . . .
N2 N 0.84703(9) 0.750000 0.45596(10) 0.0379(3) Uani 1 2 d S T P . .
N3 N 0.98819(9) 0.750000 0.72121(8) 0.0285(2) Uani 1 2 d S T P . .
N5 N 0.74539(10) 0.750000 0.66716(9) 0.0329(3) Uani 1 2 d S T P . .
C1 C 0.96400(8) 0.88261(5) 0.65147(7) 0.0340(2) Uani 1 1 d . . . . .
C2 C 0.96150(10) 0.94636(6) 0.62055(9) 0.0424(2) Uani 1 1 d . . . . .
H2 H 0.989460 0.980610 0.651999 0.051 Uiso 1 1 calc R U . . .
C3 C 0.91202(11) 0.94804(8) 0.53871(13) 0.0576(4) Uani 1 1 d . . . . .
H3 H 0.897074 0.983817 0.503376 0.069 Uiso 1 1 calc R U . . .
C4 C 0.88551(9) 0.88374(6) 0.51446(9) 0.0425(3) Uani 1 1 d . . . . .
C5 C 0.84137(10) 0.86527(8) 0.43017(11) 0.0527(3) Uani 1 1 d . . . . .
C6 C 0.82512(9) 0.80169(9) 0.40376(8) 0.0499(4) Uani 1 1 d . . . . .
C7 C 0.78246(8) 0.78238(10) 0.31183(9) 0.0632(4) Uani 1 1 d . . . . .
H7 H 0.761529 0.809093 0.263363 0.076 Uiso 1 1 d R U . . .
C15 C 1.00942(10) 0.86371(6) 0.73838(8) 0.0444(3) Uani 1 1 d . . . . .
H15 H 1.032522 0.894948 0.779174 0.053 Uiso 1 1 d R U . . .
C16 C 1.02099(7) 0.69756(6) 0.76748(6) 0.0342(2) Uani 1 1 d . . . . .
C17 C 1.07041(7) 0.71352(5) 0.86273(5) 0.02680(19) Uani 1 1 d . . . . .
C21 C 0.81810(14) 0.91517(11) 0.35724(13) 0.0788(6) Uani 1 1 d . . . . .
C22 C 0.87592(19) 0.92333(11) 0.27783(10) 0.0886(7) Uani 1 1 d . . . . .
H22 H 0.932045 0.898103 0.268724 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8516(3) 0.96951(18) 0.20960(15) 0.1402(16) Uani 1 1 d . . . . .
H23 H 0.892245 0.975986 0.156792 0.168 Uiso 1 1 calc R U . . .
C24 C 0.7678(3) 1.0041(2) 0.2227(4) 0.262(4) Uani 1 1 d . . . . .
H24 H 0.748891 1.033005 0.176333 0.315 Uiso 1 1 calc R U . . .
C25 C 0.7108(3) 0.9978(3) 0.3013(4) 0.235(3) Uani 1 1 d . . . . .
H25 H 0.655137 1.023535 0.309798 0.282 Uiso 1 1 calc R U . . .
C26 C 0.7354(2) 0.9519(2) 0.3718(3) 0.181(2) Uani 1 1 d . . . . .
H26 H 0.696263 0.947126 0.426038 0.217 Uiso 1 1 calc R U . . .
C35 C 0.75591(17) 0.750000 0.77453(11) 0.0556(5) Uani 1 2 d S T P . .
C36 C 0.68778(6) 0.80602(5) 0.63295(10) 0.0400(3) Uani 1 1 d . . . . .
C40 C 1.01936(13) 0.68419(8) 0.93820(11) 0.0579(3) Uani 1 1 d . . . . .
C49 C 0.8450(9) 0.5965(5) 0.9466(8) 0.364(6) Uani 1 1 d . . . . .
H49A H 0.795961 0.569498 0.975561 0.437 Uiso 1 1 d R U . . .
H49B H 0.820891 0.610458 0.885901 0.437 Uiso 1 1 d R U . . .
H49C H 0.906481 0.573708 0.938291 0.437 Uiso 1 1 d R U . . .
C51 C 0.8617(4) 0.6515(3) 1.0087(4) 0.1598(16) Uani 1 1 d . . . . .
H51A H 0.892334 0.639555 1.068700 0.192 Uiso 1 1 d R U . . .
H51B H 0.804874 0.679085 1.019230 0.192 Uiso 1 1 d R U . . .
O1W O 0.6697(2) 0.750000 0.09079(14) 0.1004(9) Uani 1 2 d S T P . .
C60 C 0.6149(4) 0.7003(3) 0.0481(5) 0.1717(18) Uiso 1 1 d . . . . .
C62 C 0.6466(9) 0.6428(6) 0.1016(7) 0.321(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.0539(11) . ?
Zn1 N1 2.0539(11) 8_575 ?
Zn1 N2 2.0907(14) . ?
Zn1 N3 2.1388(12) . ?
Zn1 N5 2.2197(14) . ?
O1 C40 1.174(2) . ?
O1 C51 1.430(5) . ?
O3 C40 1.311(3) . ?
N1 C1 1.3462(15) . ?
N1 C4 1.3846(15) . ?
N2 C6 1.3532(18) 8_575 ?
N2 C6 1.3532(18) . ?
N3 C16 1.3628(13) . ?
N3 C16 1.3629(13) 8_575 ?
N5 C36 1.4968(13) . ?
N5 C36 1.4968(13) 8_575 ?
N5 C35 1.516(2) . ?
C1 C15 1.4220(15) . ?
C1 C2 1.4235(16) . ?
C2 C3 1.327(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.452(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(2) . ?
C5 C6 1.418(3) . ?
C5 C21 1.508(2) . ?
C6 C7 1.4706(17) . ?
C7 C7 1.377(4) 8_575 ?
C7 H7 0.9299 . ?
C15 C16 1.3738(17) 8_575 ?
C15 H15 0.9300 . ?
C16 C17 1.5307(12) . ?
C17 C40 1.4067(18) . ?
C17 C17 1.551(2) 8_575 ?
C17 C36 1.6215(13) 3_566 ?
C21 C26 1.367(5) . ?
C21 C22 1.368(3) . ?
C22 C23 1.411(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.429(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C49 C51 1.475(10) . ?
C49 H49A 0.9609 . ?
C49 H49B 0.9595 . ?
C49 H49C 0.9598 . ?
C51 H51A 0.9704 . ?
C51 H51B 0.9704 . ?
O1W C60 1.418(6) 8_575 ?
O1W C60 1.418(6) . ?
C60 C62 1.495(12) . ?

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 N1 159.82(6) . 8_575 ?
N1 Zn1 N2 88.82(3) . . ?
N1 Zn1 N2 88.82(3) 8_575 . ?
N1 Zn1 N3 88.05(3) . . ?
N1 Zn1 N3 88.05(3) 8_575 . ?
N2 Zn1 N3 162.06(5) . . ?
N1 Zn1 N5 100.09(3) . . ?
N1 Zn1 N5 100.09(3) 8_575 . ?
N2 Zn1 N5 98.41(5) . . ?
N3 Zn1 N5 99.53(5) . . ?
C40 O1 C51 137.4(3) . . ?
C1 N1 C4 106.82(10) . . ?
C1 N1 Zn1 127.19(8) . . ?
C4 N1 Zn1 125.82(9) . . ?
C6 N2 C6 108.56(16) 8_575 . ?
C6 N2 Zn1 125.62(8) 8_575 . ?
C6 N2 Zn1 125.62(8) . . ?
C16 N3 C16 109.75(12) . 8_575 ?
C16 N3 Zn1 125.11(6) . . ?
C16 N3 Zn1 125.10(6) 8_575 . ?
C36 N5 C36 105.42(12) . 8_575 ?
C36 N5 C35 111.56(9) . . ?
C36 N5 C35 111.56(9) 8_575 . ?
C36 N5 Zn1 108.64(7) . . ?
C36 N5 Zn1 108.63(7) 8_575 . ?
C35 N5 Zn1 110.82(11) . . ?
N1 C1 C15 126.89(10) . . ?
N1 C1 C2 110.33(10) . . ?
C15 C1 C2 122.78(11) . . ?
C3 C2 C1 107.58(13) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.42(13) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 127.06(13) . . ?
C5 C4 C3 124.98(12) . . ?
N1 C4 C3 107.80(12) . . ?
C4 C5 C6 124.13(12) . . ?
C4 C5 C21 118.13(15) . . ?
C6 C5 C21 117.45(14) . . ?
N2 C6 C5 126.78(10) . . ?
N2 C6 C7 109.50(16) . . ?
C5 C6 C7 123.72(14) . . ?
C7 C7 C6 106.20(11) 8_575 . ?
C7 C7 H7 127.6 8_575 . ?
C6 C7 H7 126.2 . . ?
C16 C15 C1 124.86(11) 8_575 . ?
C16 C15 H15 117.1 8_575 . ?
C1 C15 H15 118.0 . . ?
N3 C16 C15 126.67(9) . 8_575 ?
N3 C16 C17 112.01(10) . . ?
C15 C16 C17 121.26(9) 8_575 . ?
C40 C17 C16 110.68(9) . . ?
C40 C17 C17 116.31(8) . 8_575 ?
C16 C17 C17 102.80(6) . 8_575 ?
C40 C17 C36 109.02(10) . 3_566 ?
C16 C17 C36 113.09(8) . 3_566 ?
C17 C17 C36 104.84(5) 8_575 3_566 ?
C26 C21 C22 120.3(2) . . ?
C26 C21 C5 117.80(19) . . ?
C22 C21 C5 121.9(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.2(4) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N5 C36 C17 106.28(8) . 3_466 ?
O1 C40 O3 99.1(2) . . ?
O1 C40 C17 125.35(17) . . ?
O3 C40 C17 121.8(2) . . ?
C51 C49 H49A 109.0 . . ?
C51 C49 H49B 109.4 . . ?
H49A C49 H49B 109.4 . . ?
C51 C49 H49C 110.1 . . ?
H49A C49 H49C 109.4 . . ?
H49B C49 H49C 109.5 . . ?
O1 C51 C49 89.6(6) . . ?
O1 C51 H51A 112.8 . . ?
C49 C51 H51A 111.8 . . ?
O1 C51 H51B 113.6 . . ?
C49 C51 H51B 116.8 . . ?
H51A C51 H51B 110.8 . . ?
C60 O1W C60 96.3(5) 8_575 . ?
O1W C60 C62 104.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C15 179.62(11) . . . . ?
Zn1 N1 C1 C15 4.16(17) . . . . ?
C4 N1 C1 C2 -1.09(14) . . . . ?
Zn1 N1 C1 C2 -176.55(8) . . . . ?
N1 C1 C2 C3 2.18(16) . . . . ?
C15 C1 C2 C3 -178.50(12) . . . . ?
C1 C2 C3 C4 -2.25(16) . . . . ?
C1 N1 C4 C5 175.10(12) . . . . ?
Zn1 N1 C4 C5 -9.35(18) . . . . ?
C1 N1 C4 C3 -0.30(14) . . . . ?
Zn1 N1 C4 C3 175.25(9) . . . . ?
C2 C3 C4 C5 -173.87(13) . . . . ?
C2 C3 C4 N1 1.65(16) . . . . ?
N1 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 C6 173.44(13) . . . . ?
N1 C4 C5 C21 -174.91(14) . . . . ?
C3 C4 C5 C21 -0.3(2) . . . . ?
C6 N2 C6 C5 -176.77(9) 8_575 . . . ?
Zn1 N2 C6 C5 8.1(2) . . . . ?
C6 N2 C6 C7 2.09(18) 8_575 . . . ?
Zn1 N2 C6 C7 -172.99(8) . . . . ?
C4 C5 C6 N2 1.8(2) . . . . ?
C21 C5 C6 N2 175.51(14) . . . . ?
C4 C5 C6 C7 -176.94(11) . . . . ?
C21 C5 C6 C7 -3.2(2) . . . . ?
N2 C6 C7 C7 -1.27(11) . . . 8_575 ?
C5 C6 C7 C7 177.64(11) . . . 8_575 ?
N1 C1 C15 C16 4.8(2) . . . 8_575 ?
C2 C1 C15 C16 -174.37(12) . . . 8_575 ?
C16 N3 C16 C15 -174.78(8) 8_575 . . 8_575 ?
Zn1 N3 C16 C15 7.34(17) . . . 8_575 ?
C16 N3 C16 C17 8.11(14) 8_575 . . . ?
Zn1 N3 C16 C17 -169.77(7) . . . . ?
N3 C16 C17 C40 120.08(12) . . . . ?
C15 C16 C17 C40 -57.21(15) 8_575 . . . ?
N3 C16 C17 C17 -4.78(8) . . . 8_575 ?
C15 C16 C17 C17 177.94(9) 8_575 . . 8_575 ?
N3 C16 C17 C36 -117.26(10) . . . 3_566 ?
C15 C16 C17 C36 65.45(12) 8_575 . . 3_566 ?
C4 C5 C21 C26 -77.7(3) . . . . ?
C6 C5 C21 C26 108.2(3) . . . . ?
C4 C5 C21 C22 103.5(2) . . . . ?
C6 C5 C21 C22 -70.6(2) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C5 C21 C22 C23 178.72(18) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C25 3.7(7) . . . . ?
C23 C24 C25 C26 -2.8(9) . . . . ?
C22 C21 C26 C25 1.0(6) . . . . ?
C5 C21 C26 C25 -177.8(4) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C36 N5 C36 C17 34.53(15) 8_575 . . 3_466 ?
C35 N5 C36 C17 -86.73(13) . . . 3_466 ?
Zn1 N5 C36 C17 150.82(7) . . . 3_466 ?
C51 O1 C40 O3 44.4(5) . . . . ?
C51 O1 C40 C17 -175.4(4) . . . . ?
C16 C17 C40 O1 -34.7(3) . . . . ?
C17 C17 C40 O1 82.1(2) 8_575 . . . ?
C36 C17 C40 O1 -159.7(2) 3_566 . . . ?
C16 C17 C40 O3 97.2(2) . . . . ?
C17 C17 C40 O3 -145.98(19) 8_575 . . . ?
C36 C17 C40 O3 -27.8(2) 3_566 . . . ?
C40 O1 C51 C49 -111.9(7) . . . . ?
C60 O1W C60 C62 -167.5(5) 8_575 . . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive
