#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318799.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_4318799
loop_
_publ_author_name
'Mauricio Lanznaster'
'Ademir Neves'
'Adailton J. Bortoluzzi'
'Bruno Szpoganicz'
'Erineu Schwingel'
_publ_contact_author_address
;
    Depto. Química - UFSC
    88040 - 900 Florianópolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3316826
_publ_section_title
;
 New FeIIIZnII Complex Containing a Single Terminal Fe-Ophenolate Bond as
 a Structural and Functional Model for the Active Site of Red Kidney Bean
 Purple Acid Phosphatase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5641
_journal_page_last               5643
_journal_paper_doi               10.1021/ic025892d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H39.8 Cl Fe N5 O10.4 Zn'
_chemical_formula_weight         889.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.612(4)
_cell_length_b                   10.795(2)
_cell_length_c                   20.807(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      9.82
_cell_volume                     3936.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_method       ω--2θ
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7184
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.95660
_exptl_absorpt_correction_T_min  0.90597
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+5.2696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5331
_reflns_number_total             6970
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic025892d_s1.cif
_cod_data_source_block           C38H39.8ClFeN5O10.4Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.2696P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.2696P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3936.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H39.80 Cl Fe N5 O10.40 Zn'
_cod_database_code               4318799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18042(3) 0.93479(5) 0.45965(3) 0.03206(18) Uani 1 d . . .
Zn1 Zn 0.19794(3) 1.00548(5) 0.30402(3) 0.03995(18) Uani 1 d . . .
O1 O 0.24189(16) 0.9171(3) 0.40485(14) 0.0355(6) Uani 1 d . . .
O20 O 0.12452(18) 0.9344(3) 0.51365(16) 0.0424(7) Uani 1 d . . .
N1 N 0.21103(19) 0.7412(3) 0.49648(18) 0.0340(8) Uani 1 d . . .
C2 C 0.2438(3) 0.6758(4) 0.4534(3) 0.0418(10) Uani 1 d . . .
H2A H 0.2056 0.6732 0.4035 0.050 Uiso 1 calc R . .
H2B H 0.2554 0.5910 0.4702 0.050 Uiso 1 calc R . .
C3 C 0.3688(3) 1.0392(4) 0.4002(2) 0.0429(11) Uani 1 d . . .
H3A H 0.3523 1.0965 0.4264 0.052 Uiso 1 calc R . .
H3B H 0.4190 1.0650 0.4071 0.052 Uiso 1 calc R . .
N4 N 0.3144(2) 1.0454(4) 0.32206(19) 0.0419(9) Uani 1 d . . .
C5 C 0.5265(3) 0.6654(5) 0.5257(3) 0.0639(15) Uani 1 d . . .
H5A H 0.5205 0.5852 0.5425 0.096 Uiso 1 calc R . .
H5B H 0.5608 0.7143 0.5657 0.096 Uiso 1 calc R . .
H5C H 0.5468 0.6561 0.4917 0.096 Uiso 1 calc R . .
C11 C 0.3149(2) 0.7353(4) 0.4573(2) 0.0377(10) Uani 1 d . . .
C12 C 0.3094(2) 0.8558(4) 0.4305(2) 0.0340(9) Uani 1 d . . .
C13 C 0.3740(2) 0.9112(4) 0.4305(2) 0.0380(10) Uani 1 d . . .
C14 C 0.4425(3) 0.8464(4) 0.4603(2) 0.0430(11) Uani 1 d . . .
H14 H 0.4854 0.8834 0.4604 0.052 Uiso 1 calc R . .
C15 C 0.4498(3) 0.7292(4) 0.4898(2) 0.0444(11) Uani 1 d . . .
C16 C 0.3847(3) 0.6747(4) 0.4870(2) 0.0437(11) Uani 1 d . . .
H16 H 0.3879 0.5954 0.5056 0.052 Uiso 1 calc R . .
C20 C 0.1408(3) 0.6723(4) 0.4866(3) 0.0426(10) Uani 1 d . . .
H20A H 0.1546 0.5865 0.5001 0.051 Uiso 1 calc R . .
H20B H 0.1049 0.6737 0.4360 0.051 Uiso 1 calc R . .
C21 C 0.1013(2) 0.7211(4) 0.5288(2) 0.0392(10) Uani 1 d . . .
C22 C 0.0919(2) 0.8483(4) 0.5363(2) 0.0376(10) Uani 1 d . . .
C23 C 0.0473(2) 0.8857(5) 0.5701(2) 0.0436(11) Uani 1 d . . .
H23 H 0.0402 0.9696 0.5751 0.052 Uiso 1 calc R . .
C24 C 0.0139(3) 0.7994(5) 0.5958(3) 0.0566(13) Uani 1 d . . .
H24 H -0.0163 0.8256 0.6171 0.068 Uiso 1 calc R . .
C25 C 0.0248(3) 0.6746(5) 0.5901(3) 0.0605(14) Uani 1 d . . .
H25 H 0.0033 0.6166 0.6087 0.073 Uiso 1 calc R . .
C26 C 0.0679(3) 0.6364(5) 0.5568(3) 0.0520(12) Uani 1 d . . .
H26 H 0.0749 0.5521 0.5528 0.062 Uiso 1 calc R . .
C30 C 0.2674(3) 0.7436(4) 0.5736(2) 0.0410(10) Uani 1 d . . .
H30A H 0.2966 0.6673 0.5857 0.049 Uiso 1 calc R . .
H30B H 0.2406 0.7487 0.6030 0.049 Uiso 1 calc R . .
C31 C 0.3208(2) 0.8513(4) 0.5903(2) 0.0363(10) Uani 1 d . . .
N32 N 0.2900(2) 0.9571(3) 0.55445(18) 0.0360(8) Uani 1 d . . .
C33 C 0.3342(3) 1.0582(4) 0.5706(2) 0.0444(11) Uani 1 d . . .
H33 H 0.3131 1.1315 0.5463 0.053 Uiso 1 calc R . .
C34 C 0.4090(3) 1.0586(5) 0.6213(3) 0.0558(13) Uani 1 d . . .
H34 H 0.4380 1.1307 0.6314 0.067 Uiso 1 calc R . .
C35 C 0.4402(3) 0.9500(5) 0.6570(3) 0.0588(14) Uani 1 d . . .
H35 H 0.4910 0.9474 0.6914 0.071 Uiso 1 calc R . .
C36 C 0.3958(3) 0.8449(5) 0.6414(3) 0.0482(12) Uani 1 d . . .
H36 H 0.4161 0.7708 0.6650 0.058 Uiso 1 calc R . .
C40 C 0.3353(3) 0.9562(5) 0.2805(3) 0.0521(12) Uani 1 d . . .
H40A H 0.3903 0.9463 0.3034 0.063 Uiso 1 calc R . .
H40B H 0.3201 0.9891 0.2326 0.063 Uiso 1 calc R . .
C41 C 0.2989(3) 0.8317(5) 0.2744(2) 0.0476(12) Uani 1 d . . .
N42 N 0.2258(2) 0.8345(4) 0.26427(19) 0.0452(9) Uani 1 d . . .
C43 C 0.1887(3) 0.7267(5) 0.2532(3) 0.0575(13) Uani 1 d . . .
H43 H 0.1384 0.7274 0.2460 0.069 Uiso 1 calc R . .
C44 C 0.2213(4) 0.6154(6) 0.2519(4) 0.0803(19) Uani 1 d . . .
H44 H 0.1932 0.5425 0.2426 0.096 Uiso 1 calc R . .
C45 C 0.2967(4) 0.6130(6) 0.2647(4) 0.083(2) Uani 1 d . . .
H45 H 0.3207 0.5382 0.2658 0.100 Uiso 1 calc R . .
C46 C 0.3355(3) 0.7227(6) 0.2757(3) 0.0653(15) Uani 1 d . . .
H46 H 0.3862 0.7233 0.2839 0.078 Uiso 1 calc R . .
C50 C 0.3121(3) 1.1731(5) 0.2953(3) 0.0522(13) Uani 1 d . . .
H50A H 0.3567 1.1875 0.2875 0.063 Uiso 1 calc R . .
H50B H 0.3134 1.2318 0.3311 0.063 Uiso 1 calc R . .
C51 C 0.2405(3) 1.1937(5) 0.2255(2) 0.0470(11) Uani 1 d . . .
N52 N 0.1791(2) 1.1277(4) 0.21652(19) 0.0425(9) Uani 1 d . . .
C53 C 0.1136(3) 1.1484(5) 0.1579(2) 0.0496(12) Uani 1 d . . .
H53 H 0.0706 1.1031 0.1515 0.059 Uiso 1 calc R . .
C54 C 0.1071(3) 1.2342(5) 0.1065(3) 0.0591(14) Uani 1 d . . .
H54 H 0.0605 1.2467 0.0663 0.071 Uiso 1 calc R . .
C55 C 0.1700(3) 1.3006(5) 0.1153(3) 0.0629(15) Uani 1 d . . .
H55 H 0.1668 1.3587 0.0810 0.075 Uiso 1 calc R . .
C56 C 0.2382(3) 1.2806(5) 0.1754(3) 0.0583(14) Uani 1 d . . .
H56 H 0.2817 1.3245 0.1823 0.070 Uiso 1 calc R . .
O61 O 0.17177(18) 1.1158(3) 0.44772(17) 0.0449(7) Uani 1 d . . .
O62 O 0.1954(2) 1.1738(3) 0.35702(18) 0.0573(9) Uani 1 d . . .
C63 C 0.1856(2) 1.1965(4) 0.4103(2) 0.0409(10) Uani 1 d . . .
C64 C 0.1892(3) 1.3284(4) 0.4345(3) 0.0605(14) Uani 1 d . . .
H64A H 0.1805 1.3312 0.4763 0.091 Uiso 0.50 calc PR . .
H64B H 0.1507 1.3762 0.3966 0.091 Uiso 0.50 calc PR . .
H64C H 0.2386 1.3621 0.4459 0.091 Uiso 0.50 calc PR . .
H64D H 0.1994 1.3818 0.4029 0.091 Uiso 0.50 calc PR . .
H64E H 0.2291 1.3368 0.4826 0.091 Uiso 0.50 calc PR . .
H64F H 0.1413 1.3509 0.4333 0.091 Uiso 0.50 calc PR . .
O71 O 0.08513(18) 0.8852(3) 0.36982(16) 0.0506(8) Uani 1 d . . .
O72 O 0.08649(18) 0.9628(4) 0.27154(17) 0.0552(9) Uani 1 d . . .
C73 C 0.0550(3) 0.9131(5) 0.3046(2) 0.0480(12) Uani 1 d . . .
C74 C -0.0280(3) 0.8804(9) 0.2624(3) 0.110(3) Uani 1 d . . .
H74A H -0.0459 0.8425 0.2937 0.165 Uiso 0.50 calc PR . .
H74B H -0.0341 0.8236 0.2247 0.165 Uiso 0.50 calc PR . .
H74C H -0.0569 0.9542 0.2418 0.165 Uiso 0.50 calc PR . .
H74D H -0.0454 0.9044 0.2131 0.165 Uiso 0.50 calc PR . .
H74E H -0.0572 0.9233 0.2821 0.165 Uiso 0.50 calc PR . .
H74F H -0.0344 0.7927 0.2650 0.165 Uiso 0.50 calc PR . .
Cl1 Cl 0.40968(10) 0.08562(13) 0.14385(8) 0.0720(4) Uani 1 d D . .
O1P O 0.4101(4) 0.1671(4) 0.1958(3) 0.1127(19) Uani 1 d DU . .
O2P O 0.4174(3) -0.0355(4) 0.1671(3) 0.1133(19) Uani 1 d DU . .
O3P O 0.4847(5) 0.1103(8) 0.1458(5) 0.117(4) Uiso 0.646(12) d PDU . .
O3P' O 0.4216(13) 0.1308(17) 0.0901(9) 0.180(10) Uiso 0.354(12) d PDU . .
O4P O 0.3603(5) 0.1109(8) 0.0739(4) 0.103(3) Uiso 0.646(12) d PDU . .
O4P' O 0.3226(6) 0.0739(14) 0.1045(8) 0.133(8) Uiso 0.354(12) d PDU . .
O1W O 0.4219(10) 0.3851(18) 0.2855(10) 0.150(6) Uani 0.40 d P . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O20 Fe1 O61 92.12(13) . . ?
O20 Fe1 O1 174.24(12) . . ?
O61 Fe1 O1 93.58(12) . . ?
O20 Fe1 O71 90.39(13) . . ?
O61 Fe1 O71 98.86(14) . . ?
O1 Fe1 O71 89.51(12) . . ?
O20 Fe1 N32 93.52(13) . . ?
O61 Fe1 N32 89.93(13) . . ?
O1 Fe1 N32 85.71(12) . . ?
O71 Fe1 N32 170.25(14) . . ?
O20 Fe1 N1 86.07(12) . . ?
O61 Fe1 N1 167.36(13) . . ?
O1 Fe1 N1 88.19(12) . . ?
O71 Fe1 N1 93.66(14) . . ?
N32 Fe1 N1 77.72(13) . . ?
O20 Fe1 Zn1 151.29(10) . . ?
O61 Fe1 Zn1 72.82(9) . . ?
O1 Fe1 Zn1 32.75(8) . . ?
O71 Fe1 Zn1 68.75(9) . . ?
N32 Fe1 Zn1 110.34(9) . . ?
N1 Fe1 Zn1 113.78(9) . . ?
O72 Zn1 O1 97.29(13) . . ?
O72 Zn1 O62 95.42(15) . . ?
O1 Zn1 O62 87.99(12) . . ?
O72 Zn1 N52 96.21(14) . . ?
O1 Zn1 N52 164.46(13) . . ?
O62 Zn1 N52 83.10(13) . . ?
O72 Zn1 N4 171.24(13) . . ?
O1 Zn1 N4 89.38(12) . . ?
O62 Zn1 N4 90.46(15) . . ?
N52 Zn1 N4 78.02(14) . . ?
O72 Zn1 N42 95.54(15) . . ?
O1 Zn1 N42 86.25(13) . . ?
O62 Zn1 N42 168.18(14) . . ?
N52 Zn1 N42 100.09(14) . . ?
N4 Zn1 N42 79.18(14) . . ?
O72 Zn1 Fe1 73.72(10) . . ?
O1 Zn1 Fe1 31.03(8) . . ?
O62 Zn1 Fe1 70.89(9) . . ?
N52 Zn1 Fe1 150.69(10) . . ?
N4 Zn1 Fe1 114.48(10) . . ?
N42 Zn1 Fe1 108.13(10) . . ?
C12 O1 Fe1 123.6(2) . . ?
C12 O1 Zn1 120.2(2) . . ?
Fe1 O1 Zn1 116.22(13) . . ?
C22 O20 Fe1 135.5(3) . . ?
C30 N1 C2 110.2(3) . . ?
C30 N1 C20 110.5(3) . . ?
C2 N1 C20 107.5(3) . . ?
C30 N1 Fe1 108.2(2) . . ?
C2 N1 Fe1 111.2(2) . . ?
C20 N1 Fe1 109.4(3) . . ?
N1 C2 C11 113.8(3) . . ?
N4 C3 C13 112.2(4) . . ?
C40 N4 C50 111.0(4) . . ?
C40 N4 C3 111.1(4) . . ?
C50 N4 C3 109.7(3) . . ?
C40 N4 Zn1 108.4(3) . . ?
C50 N4 Zn1 105.4(3) . . ?
C3 N4 Zn1 111.0(3) . . ?
C16 C11 C12 119.9(4) . . ?
C16 C11 C2 121.9(4) . . ?
C12 C11 C2 118.2(4) . . ?
O1 C12 C13 121.0(4) . . ?
O1 C12 C11 119.7(4) . . ?
C13 C12 C11 119.3(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 C3 121.3(4) . . ?
C12 C13 C3 120.1(4) . . ?
C15 C14 C13 122.9(4) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C5 121.4(5) . . ?
C14 C15 C5 121.1(4) . . ?
C15 C16 C11 121.7(4) . . ?
N1 C20 C21 115.5(4) . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 C20 118.4(4) . . ?
C22 C21 C20 122.5(4) . . ?
O20 C22 C21 122.4(4) . . ?
O20 C22 C23 118.9(4) . . ?
C21 C22 C23 118.7(4) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C24 C23 120.6(5) . . ?
C26 C25 C24 119.3(5) . . ?
C25 C26 C21 121.7(5) . . ?
N1 C30 C31 111.6(3) . . ?
N32 C31 C36 121.8(4) . . ?
N32 C31 C30 115.9(4) . . ?
C36 C31 C30 122.2(4) . . ?
C33 N32 C31 118.2(4) . . ?
C33 N32 Fe1 125.5(3) . . ?
C31 N32 Fe1 114.9(3) . . ?
N32 C33 C34 123.0(5) . . ?
C33 C34 C35 118.4(5) . . ?
C34 C35 C36 119.6(5) . . ?
C31 C36 C35 119.0(5) . . ?
N4 C40 C41 112.9(4) . . ?
N42 C41 C46 122.1(5) . . ?
N42 C41 C40 115.1(4) . . ?
C46 C41 C40 122.7(5) . . ?
C43 N42 C41 117.6(4) . . ?
C43 N42 Zn1 126.2(3) . . ?
C41 N42 Zn1 112.7(3) . . ?
N42 C43 C44 123.1(5) . . ?
C43 C44 C45 118.9(6) . . ?
C46 C45 C44 118.8(6) . . ?
C45 C46 C41 119.4(6) . . ?
N4 C50 C51 110.8(4) . . ?
N52 C51 C56 122.1(4) . . ?
N52 C51 C50 116.4(4) . . ?
C56 C51 C50 121.5(4) . . ?
C53 N52 C51 118.4(4) . . ?
C53 N52 Zn1 127.4(3) . . ?
C51 N52 Zn1 114.1(3) . . ?
N52 C53 C54 122.5(5) . . ?
C55 C54 C53 119.1(5) . . ?
C54 C55 C56 119.3(5) . . ?
C55 C56 C51 118.6(5) . . ?
C63 O61 Fe1 136.5(3) . . ?
C63 O62 Zn1 133.0(3) . . ?
O62 C63 O61 125.1(4) . . ?
O62 C63 C64 119.1(4) . . ?
O61 C63 C64 115.7(4) . . ?
C73 O71 Fe1 136.6(3) . . ?
C73 O72 Zn1 130.3(3) . . ?
O72 C73 O71 126.8(4) . . ?
O72 C73 C74 117.2(5) . . ?
O71 C73 C74 116.0(5) . . ?
O3P' Cl1 O4P 48.8(9) . . ?
O3P' Cl1 O2P 127.4(8) . . ?
O4P Cl1 O2P 118.5(4) . . ?
O3P' Cl1 O1P 118.5(8) . . ?
O4P Cl1 O1P 117.1(4) . . ?
O2P Cl1 O1P 111.5(3) . . ?
O3P' Cl1 O3P 53.8(10) . . ?
O4P Cl1 O3P 102.4(5) . . ?
O2P Cl1 O3P 102.1(4) . . ?
O1P Cl1 O3P 101.8(4) . . ?
O3P' Cl1 O4P' 98.9(9) . . ?
O4P Cl1 O4P' 50.2(6) . . ?
O2P Cl1 O4P' 91.7(6) . . ?
O1P Cl1 O4P' 94.8(6) . . ?
O3P Cl1 O4P' 152.5(7) . . ?
O3P' O3P Cl1 57.4(6) . . ?
O4P O3P' O3P 135.5(10) . . ?
O4P O3P' Cl1 67.1(7) . . ?
O3P O3P' Cl1 68.8(8) . . ?
O3P' O4P O4P' 135.9(10) . . ?
O3P' O4P Cl1 64.1(7) . . ?
O4P' O4P Cl1 71.9(6) . . ?
O4P O4P' Cl1 58.0(6) . . ?
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 O20 1.890(3) . ?
Fe1 O61 1.967(3) . ?
Fe1 O1 2.006(3) . ?
Fe1 O71 2.034(3) . ?
Fe1 N32 2.182(4) . ?
Fe1 N1 2.214(3) . ?
Fe1 Zn1 3.4907(10) . ?
Zn1 O72 2.030(3) . ?
Zn1 O1 2.105(3) . ?
Zn1 O62 2.137(3) . ?
Zn1 N52 2.142(4) . ?
Zn1 N4 2.185(4) . ?
Zn1 N42 2.190(4) . ?
O1 C12 1.358(5) . ?
O20 C22 1.329(5) . ?
N1 C30 1.485(5) . ?
N1 C2 1.495(5) . ?
N1 C20 1.495(5) . ?
C2 C11 1.504(6) . ?
C3 N4 1.493(5) . ?
C3 C13 1.503(6) . ?
N4 C40 1.470(6) . ?
N4 C50 1.481(6) . ?
C5 C15 1.512(7) . ?
C11 C16 1.388(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.399(6) . ?
C13 C14 1.390(6) . ?
C14 C15 1.386(7) . ?
C15 C16 1.382(6) . ?
C20 C21 1.502(6) . ?
C21 C26 1.395(6) . ?
C21 C22 1.403(6) . ?
C22 C23 1.405(6) . ?
C23 C24 1.378(7) . ?
C24 C25 1.378(8) . ?
C25 C26 1.375(7) . ?
C30 C31 1.497(6) . ?
C31 N32 1.349(5) . ?
C31 C36 1.377(6) . ?
N32 C33 1.340(6) . ?
C33 C34 1.370(7) . ?
C34 C35 1.376(8) . ?
C35 C36 1.377(7) . ?
C40 C41 1.500(7) . ?
C41 N42 1.352(6) . ?
C41 C46 1.373(7) . ?
N42 C43 1.337(6) . ?
C43 C44 1.366(8) . ?
C44 C45 1.379(9) . ?
C45 C46 1.371(9) . ?
C50 C51 1.516(7) . ?
C51 N52 1.338(6) . ?
C51 C56 1.388(7) . ?
N52 C53 1.336(6) . ?
C53 C54 1.377(7) . ?
C54 C55 1.367(8) . ?
C55 C56 1.378(8) . ?
O61 C63 1.275(5) . ?
O62 C63 1.233(6) . ?
C63 C64 1.502(6) . ?
O71 C73 1.249(6) . ?
O72 C73 1.235(6) . ?
C73 C74 1.504(7) . ?
Cl1 O3P' 1.335(10) . ?
Cl1 O4P 1.367(7) . ?
Cl1 O2P 1.379(5) . ?
Cl1 O1P 1.390(4) . ?
Cl1 O3P 1.477(7) . ?
Cl1 O4P' 1.532(10) . ?
O3P O3P' 1.28(2) . ?
O3P' O4P 1.12(2) . ?
O4P O4P' 1.238(15) . ?
