#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:31:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180083 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052959
loop_
_publ_author_name
'Drouet, Samuel'
'Merhi, Areej'
'Grelaud, Guillaume'
'Cifuentes, Marie P.'
'Humphrey, Mark G.'
'Matczyszyn, Katarzyna'
'Samoc, Marek'
'Toupet, Loïc'
'Paul-Roth, Christine O.'
'Paul, Frédéric'
_publ_section_title
;
 Enhanced two-photon absorption cross-sections of zinc(II)
 tetraphenylporphyrins peripherally substituted with d6-metal alkynyl
 complexes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2192
_journal_paper_doi               10.1039/c2nj40589j
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C220 H238 Fe4 N4 O P8 Zn'
_chemical_formula_weight         3490.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.9262(5)
_cell_length_b                   36.9262(5)
_cell_length_c                   14.7933(8)
_cell_measurement_reflns_used    32774
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.96
_cell_volume                     20171.3(12)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            124179
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7324
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1533P)²+121.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3241
_reflns_number_gt                6988
_reflns_number_total             9916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40589j.txt
_cod_data_source_block           sd288
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7052959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.90525(2) 0.06934(2) 0.87632(8) 0.0444(3) Uani 1 1 d .
Zn1 Zn 1.0000 -0.2500 0.8750 0.0670(7) Uani 1 4 d S
P1 P 0.92009(6) 0.07460(5) 0.73541(18) 0.0639(7) Uani 1 1 d .
P2 P 0.85300(4) 0.05082(4) 0.82812(13) 0.0395(4) Uani 1 1 d .
N1 N 1.02586(13) -0.20116(12) 0.8689(4) 0.0466(15) Uani 1 1 d .
C1 C 0.94206(18) 0.07148(18) 0.9856(6) 0.058(2) Uani 1 1 d .
C2 C 0.90532(17) 0.06897(17) 1.0185(5) 0.0454(17) Uani 1 1 d .
C3 C 0.88681(16) 0.10032(16) 0.9873(5) 0.0415(16) Uani 1 1 d .
C4 C 0.91123(17) 0.12160(16) 0.9352(5) 0.0473(18) Uani 1 1 d .
C5 C 0.94525(17) 0.10316(17) 0.9352(6) 0.053(2) Uani 1 1 d .
C6 C 0.9722(2) 0.0461(2) 1.0124(8) 0.076(3) Uani 1 1 d .
H6A H 0.9639 0.0210 1.0071 0.114 Uiso 1 1 calc R
H6B H 0.9793 0.0509 1.0751 0.114 Uiso 1 1 calc R
H6C H 0.9931 0.0499 0.9725 0.114 Uiso 1 1 calc R
C7 C 0.8903(2) 0.03984(19) 1.0796(6) 0.061(2) Uani 1 1 d .
H7A H 0.8996 0.0162 1.0603 0.092 Uiso 1 1 calc R
H7B H 0.8638 0.0399 1.0760 0.092 Uiso 1 1 calc R
H7C H 0.8979 0.0445 1.1420 0.092 Uiso 1 1 calc R
C8 C 0.84954(17) 0.11173(18) 1.0191(5) 0.0472(17) Uani 1 1 d .
H8A H 0.8333 0.0908 1.0183 0.071 Uiso 1 1 calc R
H8B H 0.8400 0.1305 0.9789 0.071 Uiso 1 1 calc R
H8C H 0.8512 0.1213 1.0808 0.071 Uiso 1 1 calc R
C9 C 0.9057(2) 0.15966(17) 0.9004(6) 0.061(2) Uani 1 1 d .
H9A H 0.9135 0.1610 0.8372 0.091 Uiso 1 1 calc R
H9B H 0.9200 0.1766 0.9369 0.091 Uiso 1 1 calc R
H9C H 0.8800 0.1660 0.9046 0.091 Uiso 1 1 calc R
C10 C 0.9798(2) 0.1200(2) 0.8978(7) 0.076(3) Uani 1 1 d .
H10A H 0.9740 0.1345 0.8442 0.114 Uiso 1 1 calc R
H10B H 0.9968 0.1007 0.8813 0.114 Uiso 1 1 calc R
H10C H 0.9908 0.1355 0.9439 0.114 Uiso 1 1 calc R
C11 C 0.8854(2) 0.0527(3) 0.6626(7) 0.076(3) Uani 1 1 d .
H11A H 0.8707 0.0716 0.6325 0.091 Uiso 1 1 calc R
H11B H 0.8976 0.0383 0.6151 0.091 Uiso 1 1 calc R
C12 C 0.86040(18) 0.02787(18) 0.7190(5) 0.0465(17) Uani 1 1 d .
H12A H 0.8720 0.0040 0.7286 0.056 Uiso 1 1 calc R
H12B H 0.8371 0.0241 0.6875 0.056 Uiso 1 1 calc R
C13 C 0.9219(3) 0.1204(3) 0.6778(7) 0.091(4) Uani 1 1 d .
C14 C 0.8902(5) 0.1395(3) 0.6580(10) 0.139(6) Uani 1 1 d .
H14 H 0.8680 0.1281 0.6731 0.167 Uiso 1 1 calc R
C15 C 0.8880(5) 0.1735(5) 0.6185(12) 0.142(6) Uani 1 1 d .
H15 H 0.8659 0.1837 0.5979 0.171 Uiso 1 1 calc R
C16 C 0.9177(6) 0.1895(6) 0.6123(19) 0.206(12) Uani 1 1 d .
H16 H 0.9164 0.2142 0.5944 0.247 Uiso 1 1 calc R
C17 C 0.9506(4) 0.1768(4) 0.6272(12) 0.147(7) Uani 1 1 d .
H17 H 0.9714 0.1911 0.6152 0.177 Uiso 1 1 calc R
C18 C 0.9540(5) 0.1381(4) 0.6647(11) 0.150(7) Uani 1 1 d .
H18 H 0.9767 0.1273 0.6778 0.179 Uiso 1 1 calc R
C19 C 0.9622(3) 0.0550(3) 0.6947(10) 0.100(4) Uani 1 1 d .
C20 C 0.9696(5) 0.0549(5) 0.6004(12) 0.165(7) Uani 1 1 d .
H20 H 0.9534 0.0652 0.5576 0.198 Uiso 1 1 calc R
C21 C 1.0042(7) 0.0377(8) 0.5734(19) 0.239(13) Uani 1 1 d .
H21 H 1.0104 0.0356 0.5113 0.287 Uiso 1 1 calc R
C22 C 1.0282(7) 0.0241(9) 0.6414(18) 0.240(15) Uani 1 1 d .
H22 H 1.0507 0.0139 0.6236 0.288 Uiso 1 1 calc R
C23 C 1.0202(4) 0.0255(5) 0.7267(17) 0.181(8) Uani 1 1 d .
H23 H 1.0371 0.0166 0.7696 0.217 Uiso 1 1 calc R
C24 C 0.9866(3) 0.0399(3) 0.7575(11) 0.115(5) Uani 1 1 d .
H24 H 0.9807 0.0392 0.8200 0.138 Uiso 1 1 calc R
C25 C 0.82772(15) 0.01811(15) 0.8956(4) 0.0337(14) Uani 1 1 d .
C26 C 0.83793(18) -0.01840(17) 0.8972(5) 0.0424(16) Uani 1 1 d .
H26 H 0.8567 -0.0267 0.8586 0.051 Uiso 1 1 calc R
C27 C 0.8206(2) -0.04278(18) 0.9552(5) 0.0511(18) Uani 1 1 d .
H27 H 0.8276 -0.0676 0.9553 0.061 Uiso 1 1 calc R
C28 C 0.79366(19) -0.03105(19) 1.0122(5) 0.0514(18) Uani 1 1 d .
H28 H 0.7820 -0.0478 1.0513 0.062 Uiso 1 1 calc R
C29 C 0.78338(19) 0.00484(19) 1.0132(5) 0.0499(17) Uani 1 1 d .
H29 H 0.7650 0.0131 1.0531 0.060 Uiso 1 1 calc R
C30 C 0.80036(16) 0.02858(17) 0.9550(5) 0.0414(15) Uani 1 1 d .
H30 H 0.7931 0.0532 0.9554 0.050 Uiso 1 1 calc R
C31 C 0.81682(18) 0.08237(19) 0.7951(5) 0.0479(17) Uani 1 1 d .
C32 C 0.7838(2) 0.0702(2) 0.7596(6) 0.066(2) Uani 1 1 d .
H32 H 0.7794 0.0449 0.7550 0.079 Uiso 1 1 calc R
C33 C 0.7571(2) 0.0944(3) 0.7310(7) 0.077(3) Uani 1 1 d .
H33 H 0.7347 0.0855 0.7082 0.092 Uiso 1 1 calc R
C34 C 0.7629(3) 0.1301(3) 0.7357(7) 0.076(3) Uani 1 1 d .
H34 H 0.7453 0.1465 0.7134 0.091 Uiso 1 1 calc R
C35 C 0.7947(3) 0.1429(2) 0.7730(7) 0.081(3) Uani 1 1 d .
H35 H 0.7980 0.1683 0.7796 0.097 Uiso 1 1 calc R
C36 C 0.8223(2) 0.11907(19) 0.8016(6) 0.0553(19) Uani 1 1 d .
H36 H 0.8444 0.1283 0.8251 0.066 Uiso 1 1 calc R
C37 C 0.91764(16) 0.01967(16) 0.8659(5) 0.0479(18) Uani 1 1 d .
C38 C 0.92681(17) -0.01123(17) 0.8627(6) 0.053(2) Uani 1 1 d .
C39 C 0.93812(16) -0.04908(16) 0.8655(6) 0.051(2) Uani 1 1 d .
C40 C 0.95620(17) -0.06439(16) 0.7932(6) 0.0488(19) Uani 1 1 d .
H40 H 0.9611 -0.0502 0.7411 0.059 Uiso 1 1 calc R
C41 C 0.96725(16) -0.10017(16) 0.7960(5) 0.0438(17) Uani 1 1 d .
H41 H 0.9799 -0.1101 0.7458 0.053 Uiso 1 1 calc R
C42 C 0.96028(15) -0.12204(16) 0.8707(6) 0.0487(19) Uani 1 1 d .
C43 C 0.94214(16) -0.10662(17) 0.9446(6) 0.0488(18) Uani 1 1 d .
H43 H 0.9372 -0.1209 0.9967 0.059 Uiso 1 1 calc R
C44 C 0.93124(16) -0.07038(18) 0.9419(6) 0.053(2) Uani 1 1 d .
H44 H 0.9191 -0.0601 0.9923 0.063 Uiso 1 1 calc R
C45 C 0.97217(15) -0.16081(15) 0.8737(5) 0.0440(17) Uani 1 1 d .
C46 C 1.00964(16) -0.16760(15) 0.8669(5) 0.0436(17) Uani 1 1 d .
C47 C 1.03709(17) -0.14001(16) 0.8628(6) 0.0501(19) Uani 1 1 d .
H47 H 1.0332 -0.1146 0.8604 0.060 Uiso 1 1 calc R
C48 C 1.06939(17) -0.15711(16) 0.8632(6) 0.0488(18) Uani 1 1 d .
H48 H 1.0925 -0.1459 0.8605 0.059 Uiso 1 1 calc R
C49 C 1.06244(16) -0.19514(16) 0.8684(5) 0.0453(17) Uani 1 1 d .
O41 O 1.0000 -0.2500 0.7055(16) 0.080(5) Uani 0.50 2 d SP
C50 C 1.0252(9) -0.2455(10) 0.648(2) 0.179(17) Uani 0.50 1 d PD
H50A H 1.0218 -0.2614 0.5943 0.214 Uiso 0.50 1 calc PR
H50B H 1.0493 -0.2501 0.6743 0.214 Uiso 0.50 1 calc PR
C51 C 1.0204(9) -0.2067(10) 0.6236(16) 0.164 Uani 0.50 1 d PD
H51A H 1.0394 -0.1994 0.5810 0.246 Uiso 0.50 1 calc PR
H51B H 1.0221 -0.1919 0.6784 0.246 Uiso 0.50 1 calc PR
H51C H 0.9966 -0.2032 0.5956 0.246 Uiso 0.50 1 calc PR
C61 C 0.6462(6) 0.0392(6) 0.7401(15) 0.206(9) Uiso 1 1 d .
H61A H 0.6313 0.0174 0.7478 0.310 Uiso 1 1 calc R
H61B H 0.6530 0.0486 0.7996 0.310 Uiso 1 1 calc R
H61C H 0.6681 0.0330 0.7059 0.310 Uiso 1 1 calc R
C62 C 0.6241(7) 0.0685(7) 0.6876(19) 0.240(11) Uiso 1 1 d D
H62A H 0.6153 0.0580 0.6302 0.287 Uiso 1 1 calc R
H62B H 0.6028 0.0755 0.7240 0.287 Uiso 1 1 calc R
C63 C 0.6468(8) 0.1030(8) 0.666(2) 0.261(12) Uiso 1 1 d D
H63A H 0.6697 0.0915 0.6466 0.313 Uiso 1 1 calc R
H63B H 0.6519 0.1114 0.7284 0.313 Uiso 1 1 calc R
C64 C 0.6503(10) 0.1454(10) 0.607(2) 0.315(17) Uiso 1 1 d D
H64A H 0.6468 0.1366 0.5440 0.378 Uiso 1 1 calc R
H64B H 0.6266 0.1560 0.6229 0.378 Uiso 1 1 calc R
C65 C 0.6707(10) 0.1793(9) 0.587(2) 0.307(16) Uiso 1 1 d D
H65A H 0.6543 0.1972 0.5603 0.461 Uiso 1 1 calc R
H65B H 0.6905 0.1740 0.5451 0.461 Uiso 1 1 calc R
H65C H 0.6807 0.1889 0.6437 0.461 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C37 Fe1 C2 94.3(3) . .
C37 Fe1 C3 131.6(3) . .
C2 Fe1 C3 39.4(2) . .
C37 Fe1 C1 86.7(3) . .
C2 Fe1 C1 40.1(3) . .
C3 Fe1 C1 66.0(3) . .
C37 Fe1 C5 115.8(3) . .
C2 Fe1 C5 65.9(3) . .
C3 Fe1 C5 65.6(3) . .
C1 Fe1 C5 38.4(3) . .
C37 Fe1 C4 152.2(3) . .
C2 Fe1 C4 66.2(3) . .
C3 Fe1 C4 39.2(3) . .
C1 Fe1 C4 65.6(3) . .
C5 Fe1 C4 39.3(2) . .
C37 Fe1 P1 87.0(3) . .
C2 Fe1 P1 164.47(19) . .
C3 Fe1 P1 141.3(2) . .
C1 Fe1 P1 124.8(2) . .
C5 Fe1 P1 99.6(2) . .
C4 Fe1 P1 106.6(2) . .
C37 Fe1 P2 83.28(19) . .
C2 Fe1 P2 109.15(19) . .
C3 Fe1 P2 98.02(18) . .
C1 Fe1 P2 146.7(2) . .
C5 Fe1 P2 160.14(18) . .
C4 Fe1 P2 120.86(18) . .
P1 Fe1 P2 86.38(9) . .
N1 Zn1 N1 175.0(4) . 2_745
N1 Zn1 N1 90.114(17) . 12_647
N1 Zn1 N1 90.110(17) 2_745 12_647
N1 Zn1 N1 90.107(17) . 11_767
N1 Zn1 N1 90.110(17) 2_745 11_767
N1 Zn1 N1 175.0(4) 12_647 11_767
C19 P1 C11 103.0(5) . .
C19 P1 C13 100.1(5) . .
C11 P1 C13 98.7(5) . .
C19 P1 Fe1 120.0(5) . .
C11 P1 Fe1 110.2(3) . .
C13 P1 Fe1 121.5(3) . .
C25 P2 C31 101.1(3) . .
C25 P2 C12 104.5(3) . .
C31 P2 C12 99.6(3) . .
C25 P2 Fe1 119.0(2) . .
C31 P2 Fe1 122.3(2) . .
C12 P2 Fe1 107.5(2) . .
C49 N1 C46 106.4(5) . .
C49 N1 Zn1 127.2(4) . .
C46 N1 Zn1 126.3(4) . .
C5 C1 C2 108.3(6) . .
C5 C1 C6 126.9(7) . .
C2 C1 C6 124.4(8) . .
C5 C1 Fe1 71.1(5) . .
C2 C1 Fe1 69.6(4) . .
C6 C1 Fe1 130.7(5) . .
C3 C2 C1 106.8(6) . .
C3 C2 C7 126.8(6) . .
C1 C2 C7 126.3(6) . .
C3 C2 Fe1 70.7(4) . .
C1 C2 Fe1 70.3(5) . .
C7 C2 Fe1 127.0(5) . .
C4 C3 C2 108.7(6) . .
C4 C3 C8 126.2(6) . .
C2 C3 C8 124.2(6) . .
C4 C3 Fe1 71.0(4) . .
C2 C3 Fe1 69.9(4) . .
C8 C3 Fe1 133.2(5) . .
C3 C4 C5 107.1(6) . .
C3 C4 C9 127.8(6) . .
C5 C4 C9 124.2(6) . .
C3 C4 Fe1 69.8(4) . .
C5 C4 Fe1 70.1(4) . .
C9 C4 Fe1 133.7(6) . .
C1 C5 C4 109.0(6) . .
C1 C5 C10 127.4(7) . .
C4 C5 C10 122.8(7) . .
C1 C5 Fe1 70.5(4) . .
C4 C5 Fe1 70.6(4) . .
C10 C5 Fe1 132.4(6) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 110.9(7) . .
C12 C11 H11A 109.5 . .
P1 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
P1 C11 H11B 109.5 . .
H11A C11 H11B 108.0 . .
C11 C12 P2 106.7(5) . .
C11 C12 H12A 110.4 . .
P2 C12 H12A 110.4 . .
C11 C12 H12B 110.4 . .
P2 C12 H12B 110.4 . .
H12A C12 H12B 108.6 . .
C18 C13 C14 117.0(13) . .
C18 C13 P1 121.4(12) . .
C14 C13 P1 121.0(8) . .
C15 C14 C13 126.5(15) . .
C15 C14 H14 116.8 . .
C13 C14 H14 116.8 . .
C16 C15 C14 114(2) . .
C16 C15 H15 123.0 . .
C14 C15 H15 123.0 . .
C15 C16 C17 129(2) . .
C15 C16 H16 115.5 . .
C17 C16 H16 115.5 . .
C16 C17 C18 117.6(15) . .
C16 C17 H17 121.2 . .
C18 C17 H17 121.2 . .
C13 C18 C17 115.1(16) . .
C13 C18 H18 122.4 . .
C17 C18 H18 122.4 . .
C24 C19 C20 121.5(11) . .
C24 C19 P1 119.2(9) . .
C20 C19 P1 119.3(12) . .
C21 C20 C19 115.5(19) . .
C21 C20 H20 122.2 . .
C19 C20 H20 122.2 . .
C20 C21 C22 120(2) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C23 122(2) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C24 C23 C22 122(2) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C19 119.6(15) . .
C23 C24 H24 120.2 . .
C19 C24 H24 120.2 . .
C30 C25 C26 116.9(6) . .
C30 C25 P2 122.2(5) . .
C26 C25 P2 120.6(5) . .
C25 C26 C27 120.5(6) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.8 . .
C28 C27 C26 120.3(6) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.6(7) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C30 118.7(7) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C25 C30 C29 123.1(6) . .
C25 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
C36 C31 C32 118.1(7) . .
C36 C31 P2 120.0(6) . .
C32 C31 P2 121.9(6) . .
C33 C32 C31 121.4(8) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 120.1(9) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 119.7(8) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C36 121.3(9) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C31 C36 C35 119.2(8) . .
C31 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C38 C37 Fe1 176.5(7) . .
C37 C38 C39 176.1(9) . .
C40 C39 C44 118.9(6) . .
C40 C39 C38 120.5(7) . .
C44 C39 C38 120.6(7) . .
C39 C40 C41 120.7(7) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C42 121.5(7) . .
C40 C41 H41 119.2 . .
C42 C41 H41 119.2 . .
C43 C42 C41 118.1(6) . .
C43 C42 C45 120.3(7) . .
C41 C42 C45 121.6(6) . .
C42 C43 C44 120.2(7) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C39 C44 C43 120.6(7) . .
C39 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C49 C45 C46 125.2(5) 12_647 .
C49 C45 C42 117.7(5) 12_647 .
C46 C45 C42 117.1(5) . .
N1 C46 C45 125.8(5) . .
N1 C46 C47 109.4(5) . .
C45 C46 C47 124.7(5) . .
C48 C47 C46 106.9(5) . .
C48 C47 H47 126.5 . .
C46 C47 H47 126.5 . .
C47 C48 C49 107.5(5) . .
C47 C48 H48 126.2 . .
C49 C48 H48 126.2 . .
N1 C49 C45 125.2(5) . 11_767
N1 C49 C48 109.7(5) . .
C45 C49 C48 125.1(5) 11_767 .
C50 O41 C50 96(4) 2_745 .
O41 C50 C51 101.5(19) . .
O41 C50 H50A 111.5 . .
C51 C50 H50A 111.5 . .
O41 C50 H50B 111.4 . .
C51 C50 H50B 111.4 . .
H50A C50 H50B 109.3 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.4 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 C61 113(2) . .
C63 C62 H62A 109.0 . .
C61 C62 H62A 109.0 . .
C63 C62 H62B 109.0 . .
C61 C62 H62B 109.0 . .
H62A C62 H62B 107.8 . .
C62 C63 C64 148(3) . .
C62 C63 H63A 99.7 . .
C64 C63 H63A 99.7 . .
C62 C63 H63B 99.7 . .
C64 C63 H63B 99.7 . .
H63A C63 H63B 104.1 . .
C65 C64 C63 149(3) . .
C65 C64 H64A 99.4 . .
C63 C64 H64A 99.3 . .
C65 C64 H64B 99.3 . .
C63 C64 H64B 99.3 . .
H64A C64 H64B 104.0 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.4 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.896(6) .
Fe1 C2 2.104(8) .
Fe1 C3 2.113(7) .
Fe1 C1 2.114(8) .
Fe1 C5 2.121(7) .
Fe1 C4 2.129(6) .
Fe1 P1 2.164(3) .
Fe1 P2 2.1677(18) .
Zn1 N1 2.043(5) .
Zn1 N1 2.043(5) 2_745
Zn1 N1 2.043(5) 12_647
Zn1 N1 2.043(5) 11_767
P1 C19 1.817(10) .
P1 C11 1.858(10) .
P1 C13 1.895(11) .
P2 C25 1.824(6) .
P2 C31 1.839(6) .
P2 C12 1.843(7) .
N1 C49 1.369(7) .
N1 C46 1.377(7) .
C1 C5 1.393(11) .
C1 C2 1.444(10) .
C1 C6 1.509(10) .
C2 C3 1.422(9) .
C2 C7 1.510(11) .
C3 C4 1.423(10) .
C3 C8 1.514(9) .
C4 C5 1.429(9) .
C4 C9 1.510(10) .
C5 C10 1.523(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.547(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.367(15) .
C13 C14 1.398(18) .
C14 C15 1.388(18) .
C14 H14 0.9500 .
C15 C16 1.25(2) .
C15 H15 0.9500 .
C16 C17 1.32(2) .
C16 H16 0.9500 .
C17 C18 1.539(19) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.411(19) .
C19 C20 1.42(2) .
C20 C21 1.48(3) .
C20 H20 0.9500 .
C21 C22 1.43(3) .
C21 H21 0.9500 .
C22 C23 1.30(3) .
C22 H22 0.9500 .
C23 C24 1.424(15) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.393(9) .
C25 C26 1.400(8) .
C26 C27 1.398(10) .
C26 H26 0.9500 .
C27 C28 1.375(10) .
C27 H27 0.9500 .
C28 C29 1.378(10) .
C28 H28 0.9500 .
C29 C30 1.379(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.373(10) .
C31 C32 1.403(11) .
C32 C33 1.398(11) .
C32 H32 0.9500 .
C33 C34 1.335(14) .
C33 H33 0.9500 .
C34 C35 1.381(14) .
C34 H34 0.9500 .
C35 C36 1.411(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.191(9) .
C38 C39 1.459(9) .
C39 C40 1.382(11) .
C39 C44 1.399(11) .
C40 C41 1.384(8) .
C40 H40 0.9500 .
C41 C42 1.393(10) .
C41 H41 0.9500 .
C42 C43 1.403(10) .
C42 C45 1.498(8) .
C43 C44 1.398(9) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C49 1.409(8) 12_647
C45 C46 1.410(8) .
C46 C47 1.438(8) .
C47 C48 1.349(9) .
C47 H47 0.9500 .
C48 C49 1.430(8) .
C48 H48 0.9500 .
C49 C45 1.409(8) 11_767
O41 C50 1.28(3) 2_745
O41 C50 1.28(3) .
C50 C51 1.487(17) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C61 C62 1.56(3) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.557(16) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.80(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.487(17) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C37 Fe1 P1 C19 -46.8(4) . .
C2 Fe1 P1 C19 48.4(8) . .
C3 Fe1 P1 C19 131.4(5) . .
C1 Fe1 P1 C19 37.1(5) . .
C5 Fe1 P1 C19 68.8(5) . .
C4 Fe1 P1 C19 108.6(4) . .
P2 Fe1 P1 C19 -130.3(4) . .
C37 Fe1 P1 C11 72.4(4) . .
C2 Fe1 P1 C11 167.6(7) . .
C3 Fe1 P1 C11 -109.3(4) . .
C1 Fe1 P1 C11 156.4(4) . .
C5 Fe1 P1 C11 -171.9(4) . .
C4 Fe1 P1 C11 -132.2(4) . .
P2 Fe1 P1 C11 -11.0(4) . .
C37 Fe1 P1 C13 -173.1(5) . .
C2 Fe1 P1 C13 -77.9(8) . .
C3 Fe1 P1 C13 5.2(6) . .
C1 Fe1 P1 C13 -89.2(5) . .
C5 Fe1 P1 C13 -57.4(5) . .
C4 Fe1 P1 C13 -17.7(5) . .
P2 Fe1 P1 C13 103.5(5) . .
C37 Fe1 P2 C25 61.4(3) . .
C2 Fe1 P2 C25 -30.8(3) . .
C3 Fe1 P2 C25 -69.8(3) . .
C1 Fe1 P2 C25 -12.1(4) . .
C5 Fe1 P2 C25 -102.8(7) . .
C4 Fe1 P2 C25 -104.0(3) . .
P1 Fe1 P2 C25 148.8(2) . .
C37 Fe1 P2 C31 -170.9(4) . .
C2 Fe1 P2 C31 96.8(3) . .
C3 Fe1 P2 C31 57.8(3) . .
C1 Fe1 P2 C31 115.5(4) . .
C5 Fe1 P2 C31 24.8(8) . .
C4 Fe1 P2 C31 23.7(4) . .
P1 Fe1 P2 C31 -83.5(3) . .
C37 Fe1 P2 C12 -57.0(3) . .
C2 Fe1 P2 C12 -149.2(3) . .
C3 Fe1 P2 C12 171.8(3) . .
C1 Fe1 P2 C12 -130.5(4) . .
C5 Fe1 P2 C12 138.8(7) . .
C4 Fe1 P2 C12 137.7(3) . .
P1 Fe1 P2 C12 30.4(3) . .
N1 Zn1 N1 C49 -91.4(6) 2_745 .
N1 Zn1 N1 C49 176.0(8) 12_647 .
N1 Zn1 N1 C49 1.0(5) 11_767 .
N1 Zn1 N1 C46 90.3(6) 2_745 .
N1 Zn1 N1 C46 -2.2(5) 12_647 .
N1 Zn1 N1 C46 -177.2(8) 11_767 .
C37 Fe1 C1 C5 140.6(5) . .
C2 Fe1 C1 C5 -118.8(5) . .
C3 Fe1 C1 C5 -80.4(4) . .
C4 Fe1 C1 C5 -37.3(4) . .
P1 Fe1 C1 C5 56.6(4) . .
P2 Fe1 C1 C5 -146.8(4) . .
C37 Fe1 C1 C2 -100.6(4) . .
C3 Fe1 C1 C2 38.3(4) . .
C5 Fe1 C1 C2 118.8(5) . .
C4 Fe1 C1 C2 81.5(4) . .
P1 Fe1 C1 C2 175.3(3) . .
P2 Fe1 C1 C2 -28.1(5) . .
C37 Fe1 C1 C6 17.8(8) . .
C2 Fe1 C1 C6 118.4(10) . .
C3 Fe1 C1 C6 156.7(9) . .
C5 Fe1 C1 C6 -122.9(10) . .
C4 Fe1 C1 C6 -160.1(9) . .
P1 Fe1 C1 C6 -66.3(9) . .
P2 Fe1 C1 C6 90.3(9) . .
C5 C1 C2 C3 -0.8(8) . .
C6 C1 C2 C3 172.3(7) . .
Fe1 C1 C2 C3 -61.6(5) . .
C5 C1 C2 C7 -177.1(7) . .
C6 C1 C2 C7 -4.0(12) . .
Fe1 C1 C2 C7 122.1(7) . .
C5 C1 C2 Fe1 60.9(6) . .
C6 C1 C2 Fe1 -126.1(7) . .
C37 Fe1 C2 C3 -163.4(4) . .
C1 Fe1 C2 C3 116.8(5) . .
C5 Fe1 C2 C3 80.2(4) . .
C4 Fe1 C2 C3 37.1(4) . .
P1 Fe1 C2 C3 102.4(7) . .
P2 Fe1 C2 C3 -79.0(3) . .
C37 Fe1 C2 C1 79.8(4) . .
C3 Fe1 C2 C1 -116.8(5) . .
C5 Fe1 C2 C1 -36.6(4) . .
C4 Fe1 C2 C1 -79.8(4) . .
P1 Fe1 C2 C1 -14.5(9) . .
P2 Fe1 C2 C1 164.1(3) . .
C37 Fe1 C2 C7 -41.4(6) . .
C3 Fe1 C2 C7 122.0(7) . .
C1 Fe1 C2 C7 -121.2(7) . .
C5 Fe1 C2 C7 -157.8(7) . .
C4 Fe1 C2 C7 159.1(7) . .
P1 Fe1 C2 C7 -135.6(6) . .
P2 Fe1 C2 C7 43.0(6) . .
C1 C2 C3 C4 0.8(8) . .
C7 C2 C3 C4 177.0(7) . .
Fe1 C2 C3 C4 -60.7(5) . .
C1 C2 C3 C8 -169.3(6) . .
C7 C2 C3 C8 7.0(11) . .
Fe1 C2 C3 C8 129.3(6) . .
C1 C2 C3 Fe1 61.4(5) . .
C7 C2 C3 Fe1 -122.3(7) . .
C37 Fe1 C3 C4 141.6(4) . .
C2 Fe1 C3 C4 119.2(5) . .
C1 Fe1 C3 C4 80.2(4) . .
C5 Fe1 C3 C4 38.0(4) . .
P1 Fe1 C3 C4 -36.1(5) . .
P2 Fe1 C3 C4 -130.3(4) . .
C37 Fe1 C3 C2 22.4(5) . .
C1 Fe1 C3 C2 -39.0(4) . .
C5 Fe1 C3 C2 -81.2(4) . .
C4 Fe1 C3 C2 -119.2(5) . .
P1 Fe1 C3 C2 -155.2(3) . .
P2 Fe1 C3 C2 110.5(3) . .
C37 Fe1 C3 C8 -96.2(7) . .
C2 Fe1 C3 C8 -118.6(8) . .
C1 Fe1 C3 C8 -157.5(7) . .
C5 Fe1 C3 C8 160.2(8) . .
C4 Fe1 C3 C8 122.3(8) . .
P1 Fe1 C3 C8 86.2(7) . .
P2 Fe1 C3 C8 -8.0(7) . .
C2 C3 C4 C5 -0.5(8) . .
C8 C3 C4 C5 169.3(7) . .
Fe1 C3 C4 C5 -60.5(5) . .
C2 C3 C4 C9 -169.8(7) . .
C8 C3 C4 C9 0.0(12) . .
Fe1 C3 C4 C9 130.2(8) . .
C2 C3 C4 Fe1 60.0(5) . .
C8 C3 C4 Fe1 -130.2(7) . .
C37 Fe1 C4 C3 -85.8(7) . .
C2 Fe1 C4 C3 -37.3(4) . .
C1 Fe1 C4 C3 -81.3(5) . .
C5 Fe1 C4 C3 -117.8(6) . .
P1 Fe1 C4 C3 157.4(3) . .
P2 Fe1 C4 C3 61.6(4) . .
C37 Fe1 C4 C5 32.0(9) . .
C2 Fe1 C4 C5 80.5(5) . .
C3 Fe1 C4 C5 117.8(6) . .
C1 Fe1 C4 C5 36.5(5) . .
P1 Fe1 C4 C5 -84.8(5) . .
P2 Fe1 C4 C5 179.4(4) . .
C37 Fe1 C4 C9 150.7(7) . .
C2 Fe1 C4 C9 -160.8(7) . .
C3 Fe1 C4 C9 -123.5(8) . .
C1 Fe1 C4 C9 155.2(8) . .
C5 Fe1 C4 C9 118.7(9) . .
P1 Fe1 C4 C9 34.0(7) . .
P2 Fe1 C4 C9 -61.9(7) . .
C2 C1 C5 C4 0.5(9) . .
C6 C1 C5 C4 -172.4(8) . .
Fe1 C1 C5 C4 60.4(5) . .
C2 C1 C5 C10 171.0(7) . .
C6 C1 C5 C10 -1.8(14) . .
Fe1 C1 C5 C10 -129.0(8) . .
C2 C1 C5 Fe1 -59.9(5) . .
C6 C1 C5 Fe1 127.2(9) . .
C3 C4 C5 C1 0.0(8) . .
C9 C4 C5 C1 169.8(7) . .
Fe1 C4 C5 C1 -60.3(5) . .
C3 C4 C5 C10 -171.1(7) . .
C9 C4 C5 C10 -1.3(12) . .
Fe1 C4 C5 C10 128.6(8) . .
C3 C4 C5 Fe1 60.3(5) . .
C9 C4 C5 Fe1 -129.9(8) . .
C37 Fe1 C5 C1 -44.7(5) . .
C2 Fe1 C5 C1 38.2(4) . .
C3 Fe1 C5 C1 81.5(5) . .
C4 Fe1 C5 C1 119.4(7) . .
P1 Fe1 C5 C1 -136.0(4) . .
P2 Fe1 C5 C1 117.9(7) . .
C37 Fe1 C5 C4 -164.1(5) . .
C2 Fe1 C5 C4 -81.3(5) . .
C3 Fe1 C5 C4 -37.9(4) . .
C1 Fe1 C5 C4 -119.4(7) . .
P1 Fe1 C5 C4 104.6(4) . .
P2 Fe1 C5 C4 -1.6(10) . .
C37 Fe1 C5 C10 78.7(8) . .
C2 Fe1 C5 C10 161.5(8) . .
C3 Fe1 C5 C10 -155.1(8) . .
C1 Fe1 C5 C10 123.4(9) . .
C4 Fe1 C5 C10 -117.2(10) . .
P1 Fe1 C5 C10 -12.6(8) . .
P2 Fe1 C5 C10 -118.8(7) . .
C19 P1 C11 C12 114.2(7) . .
C13 P1 C11 C12 -143.2(7) . .
Fe1 P1 C11 C12 -15.0(7) . .
P1 C11 C12 P2 37.7(7) . .
C25 P2 C12 C11 -173.9(5) . .
C31 P2 C12 C11 81.9(6) . .
Fe1 P2 C12 C11 -46.6(6) . .
C19 P1 C13 C18 -34.8(11) . .
C11 P1 C13 C18 -139.8(10) . .
Fe1 P1 C13 C18 100.0(10) . .
C19 P1 C13 C14 153.8(11) . .
C11 P1 C13 C14 48.8(11) . .
Fe1 P1 C13 C14 -71.4(11) . .
C18 C13 C14 C15 6(2) . .
P1 C13 C14 C15 178.1(13) . .
C13 C14 C15 C16 -10(3) . .
C14 C15 C16 C17 10(4) . .
C15 C16 C17 C18 -5(4) . .
C14 C13 C18 C17 -1.5(19) . .
P1 C13 C18 C17 -173.2(11) . .
C16 C17 C18 C13 1(2) . .
C11 P1 C19 C24 -129.4(9) . .
C13 P1 C19 C24 129.1(10) . .
Fe1 P1 C19 C24 -6.6(11) . .
C11 P1 C19 C20 49.8(12) . .
C13 P1 C19 C20 -51.7(12) . .
Fe1 P1 C19 C20 172.6(10) . .
C24 C19 C20 C21 1(2) . .
P1 C19 C20 C21 -178.7(15) . .
C19 C20 C21 C22 -3(4) . .
C20 C21 C22 C23 2(5) . .
C21 C22 C23 C24 1(5) . .
C22 C23 C24 C19 -4(3) . .
C20 C19 C24 C23 3(2) . .
P1 C19 C24 C23 -178.0(11) . .
C31 P2 C25 C30 -39.8(6) . .
C12 P2 C25 C30 -142.9(5) . .
Fe1 P2 C25 C30 97.2(5) . .
C31 P2 C25 C26 147.5(5) . .
C12 P2 C25 C26 44.4(6) . .
Fe1 P2 C25 C26 -75.5(5) . .
C30 C25 C26 C27 1.0(9) . .
P2 C25 C26 C27 174.1(5) . .
C25 C26 C27 C28 -0.8(11) . .
C26 C27 C28 C29 -0.2(11) . .
C27 C28 C29 C30 0.9(11) . .
C26 C25 C30 C29 -0.4(9) . .
P2 C25 C30 C29 -173.3(5) . .
C28 C29 C30 C25 -0.6(10) . .
C25 P2 C31 C36 134.3(6) . .
C12 P2 C31 C36 -118.7(6) . .
Fe1 P2 C31 C36 -0.8(7) . .
C25 P2 C31 C32 -48.2(7) . .
C12 P2 C31 C32 58.7(7) . .
Fe1 P2 C31 C32 176.7(6) . .
C36 C31 C32 C33 0.4(12) . .
P2 C31 C32 C33 -177.1(7) . .
C31 C32 C33 C34 1.1(14) . .
C32 C33 C34 C35 -3.2(15) . .
C33 C34 C35 C36 3.9(15) . .
C32 C31 C36 C35 0.3(12) . .
P2 C31 C36 C35 177.8(6) . .
C34 C35 C36 C31 -2.4(13) . .
C2 Fe1 C37 C38 -47(13) . .
C3 Fe1 C37 C38 -61(13) . .
C1 Fe1 C37 C38 -7(13) . .
C5 Fe1 C37 C38 19(13) . .
C4 Fe1 C37 C38 -3(13) . .
P1 Fe1 C37 C38 118(13) . .
P2 Fe1 C37 C38 -155(13) . .
Fe1 C37 C38 C39 45(20) . .
C37 C38 C39 C40 -155(10) . .
C37 C38 C39 C44 24(10) . .
C44 C39 C40 C41 0.2(9) . .
C38 C39 C40 C41 179.4(6) . .
C39 C40 C41 C42 0.7(9) . .
C40 C41 C42 C43 -1.1(9) . .
C40 C41 C42 C45 179.9(6) . .
C41 C42 C43 C44 0.6(9) . .
C45 C42 C43 C44 179.6(6) . .
C40 C39 C44 C43 -0.6(9) . .
C38 C39 C44 C43 -179.9(6) . .
C42 C43 C44 C39 0.3(9) . .
C43 C42 C45 C49 62.5(9) . 12_647
C41 C42 C45 C49 -118.5(7) . 12_647
C43 C42 C45 C46 -118.5(7) . .
C41 C42 C45 C46 60.5(9) . .
C49 N1 C46 C45 -174.7(8) . .
Zn1 N1 C46 C45 3.8(11) . .
C49 N1 C46 C47 1.4(9) . .
Zn1 N1 C46 C47 179.9(5) . .
C49 C45 C46 N1 -1.6(13) 12_647 .
C42 C45 C46 N1 179.5(7) . .
C49 C45 C46 C47 -177.1(8) 12_647 .
C42 C45 C46 C47 4.0(12) . .
N1 C46 C47 C48 -0.5(9) . .
C45 C46 C47 C48 175.7(8) . .
C46 C47 C48 C49 -0.6(9) . .
C46 N1 C49 C45 175.4(8) . 11_767
Zn1 N1 C49 C45 -3.2(12) . 11_767
C46 N1 C49 C48 -1.7(9) . .
Zn1 N1 C49 C48 179.7(5) . .
C47 C48 C49 N1 1.5(9) . .
C47 C48 C49 C45 -175.6(8) . 11_767
C50 O41 C50 C51 82(2) 2_745 .
C61 C62 C63 C64 170(4) . .
C62 C63 C64 C65 176(5) . .
