#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318990.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_4318990
loop_
_publ_author_name
'Yuichi Terazono'
'Brian O. Patrick'
'David H. Dolphin'
_publ_section_title
;
 Synthesis, Crystal Structures, and Redox Potentials of
 2,3,12,13-Tetrasubstituted 5,10,15,20-Tetraphenylporphyrin Zinc(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6703
_journal_page_last               6710
_journal_paper_doi               10.1021/ic020339h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C54 H42 F12 N4 O3 Zn'
_chemical_formula_weight         1088.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-01-16
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                96.951(5)
_cell_angle_beta                 108.124(2)
_cell_angle_gamma                107.354(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0428(11)
_cell_length_b                   13.275(2)
_cell_length_c                   16.909(2)
_cell_measurement_reflns_used    15174
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.0
_cell_volume                     2383.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;

'DIRDIF92 PATTY (Beurskens, 1992)

;
_diffrn_ambient_temperature      180.2
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04503
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21568
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.841
_refine_ls_goodness_of_fit_ref   1.840
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0907
_reflns_number_gt                10728
_reflns_number_total             10728
_reflns_threshold_expression     I>0.00σ(I)
_cod_data_source_file            ic020339h_1.cif
_cod_data_source_block           1b(Zn(CF3)4TPP(EtOH)3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2383.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C54 H42 F12 N4 O3 Zn '
_cod_database_code               4318990
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Zn(1) 0.40652(4) 0.45182(3) 0.27515(2) 0.02666(12) 1.000 . Uani d ?
F(1) -0.0024(2) 0.6348(2) 0.17616(14) 0.0640(9) 1.000 . Uani d ?
F(2) 0.1343(2) 0.7873(2) 0.25687(13) 0.0603(8) 1.000 . Uani d ?
F(3) 0.0886(2) 0.7600(2) 0.12336(12) 0.0582(8) 1.000 . Uani d ?
F(4) 0.0857(2) 0.6128(2) 0.01207(12) 0.0534(8) 1.000 . Uani d ?
F(5) 0.2337(2) 0.7615(2) 0.02916(12) 0.0563(8) 1.000 . Uani d ?
F(6) 0.2514(2) 0.6072(2) -0.00580(11) 0.0481(7) 1.000 . Uani d ?
F(7) 0.5928(2) 0.1348(2) 0.19573(11) 0.0540(8) 1.000 . Uani d ?
F(8) 0.6770(2) 0.0913(2) 0.31178(13) 0.0542(8) 1.000 . Uani d ?
F(9) 0.4803(2) 0.0155(2) 0.23892(13) 0.0576(8) 1.000 . Uani d ?
F(10) 0.3258(3) 0.0129(2) 0.35462(14) 0.0669(9) 1.000 . Uani d ?
F(11) 0.4561(2) 0.1002(2) 0.48003(12) 0.0538(8) 1.000 . Uani d ?
F(12) 0.5179(2) 0.0247(2) 0.39364(15) 0.0725(10) 1.000 . Uani d ?
O(1) 0.2500(3) 0.3304(2) 0.17867(15) 0.0440(8) 1.000 . Uani d ?
O(2) 0.1471(4) 0.1289(3) 0.1850(2) 0.1079(15) 1.000 . Uani d ?
O(3) -0.0946(6) 0.0432(6) 0.1786(5) 0.222(4) 1.000 . Uani d ?
N(1) 0.3575(3) 0.5874(2) 0.24406(15) 0.0278(8) 1.000 . Uani d ?
N(2) 0.5318(3) 0.4892(2) 0.21806(15) 0.0273(8) 1.000 . Uani d ?
N(3) 0.4884(2) 0.3448(2) 0.33033(15) 0.0235(8) 1.000 . Uani d ?
N(4) 0.3399(2) 0.4618(2) 0.36900(14) 0.0258(8) 1.000 . Uani d ?
C(1) 0.2669(3) 0.6174(3) 0.2632(2) 0.0270(10) 1.000 . Uani d ?
C(2) 0.2081(3) 0.6642(3) 0.1953(2) 0.0305(11) 1.000 . Uani d ?
C(3) 0.2633(3) 0.6573(3) 0.1361(2) 0.0313(11) 1.000 . Uani d ?
C(4) 0.3642(3) 0.6183(3) 0.1702(2) 0.0267(10) 1.000 . Uani d ?
C(5) 0.4671(3) 0.6248(3) 0.1460(2) 0.0273(10) 1.000 . Uani d ?
C(6) 0.5511(3) 0.5719(3) 0.1758(2) 0.0270(10) 1.000 . Uani d ?
C(7) 0.6700(3) 0.5931(3) 0.1655(2) 0.0352(11) 1.000 . Uani d ?
C(8) 0.7205(3) 0.5242(3) 0.1999(2) 0.0365(12) 1.000 . Uani d ?
C(9) 0.6330(3) 0.4561(3) 0.2308(2) 0.0279(10) 1.000 . Uani d ?
C(10) 0.6454(3) 0.3656(3) 0.2631(2) 0.0285(10) 1.000 . Uani d ?
C(11) 0.5600(3) 0.3027(3) 0.2980(2) 0.0259(10) 1.000 . Uani d ?
C(12) 0.5460(3) 0.1964(3) 0.3140(2) 0.0281(10) 1.000 . Uani d ?
C(13) 0.4765(3) 0.1810(3) 0.3648(2) 0.0277(10) 1.000 . Uani d ?
C(14) 0.4393(3) 0.2754(3) 0.3749(2) 0.0248(9) 1.000 . Uani d ?
C(15) 0.3732(3) 0.3039(3) 0.4245(2) 0.0225(9) 1.000 . Uani d ?
C(16) 0.3394(3) 0.3954(3) 0.4261(2) 0.0255(10) 1.000 . Uani d ?
C(17) 0.2878(3) 0.4319(3) 0.4858(2) 0.0315(11) 1.000 . Uani d ?
C(18) 0.2550(3) 0.5155(3) 0.4642(2) 0.0351(11) 1.000 . Uani d ?
C(19) 0.2818(3) 0.5319(3) 0.3870(2) 0.0261(10) 1.000 . Uani d ?
C(20) 0.2427(3) 0.6006(3) 0.3387(2) 0.0276(10) 1.000 . Uani d ?
C(21) 0.1079(4) 0.7096(3) 0.1883(2) 0.0415(13) 1.000 . Uani d ?
C(22) 0.2101(4) 0.6614(3) 0.0437(2) 0.0413(13) 1.000 . Uani d ?
C(23) 0.5764(4) 0.1102(3) 0.2673(2) 0.0389(12) 1.000 . Uani d ?
C(24) 0.4430(4) 0.0796(3) 0.3977(2) 0.0400(13) 1.000 . Uani d ?
C(25) 0.4989(3) 0.7049(3) 0.0941(2) 0.0284(10) 1.000 . Uani d ?
C(26) 0.5115(3) 0.8111(3) 0.1200(2) 0.0349(11) 1.000 . Uani d ?
C(27) 0.5424(4) 0.8870(3) 0.0731(2) 0.0437(13) 1.000 . Uani d ?
C(28) 0.5577(4) 0.8543(3) -0.0023(2) 0.0424(13) 1.000 . Uani d ?
C(29) 0.5462(4) 0.7497(3) -0.0297(2) 0.0395(12) 1.000 . Uani d ?
C(30) 0.5171(3) 0.6737(3) 0.0178(2) 0.0341(11) 1.000 . Uani d ?
C(31) 0.7586(3) 0.3389(3) 0.2678(2) 0.0305(10) 1.000 . Uani d ?
C(32) 0.7922(4) 0.3252(3) 0.1960(2) 0.0427(13) 1.000 . Uani d ?
C(33) 0.9020(4) 0.3082(4) 0.2033(2) 0.0550(15) 1.000 . Uani d ?
C(34) 0.9799(4) 0.3025(4) 0.2804(3) 0.0539(15) 1.000 . Uani d ?
C(35) 0.9455(4) 0.3125(3) 0.3518(2) 0.0433(13) 1.000 . Uani d ?
C(36) 0.8361(3) 0.3308(3) 0.3448(2) 0.0334(11) 1.000 . Uani d ?
C(37) 0.3268(3) 0.2326(3) 0.4786(2) 0.0282(10) 1.000 . Uani d ?
C(38) 0.2116(3) 0.1517(3) 0.4429(2) 0.0361(11) 1.000 . Uani d ?
C(39) 0.1627(4) 0.0876(3) 0.4918(3) 0.0539(15) 1.000 . Uani d ?
C(40) 0.2295(5) 0.1089(4) 0.5784(3) 0.062(2) 1.000 . Uani d ?
C(41) 0.3432(5) 0.1917(4) 0.6161(2) 0.059(2) 1.000 . Uani d ?
C(42) 0.3923(4) 0.2548(3) 0.5662(2) 0.0440(12) 1.000 . Uani d ?
C(43) 0.1717(3) 0.6601(3) 0.3729(2) 0.0315(11) 1.000 . Uani d ?
C(44) 0.0479(4) 0.6083(3) 0.3607(2) 0.0427(13) 1.000 . Uani d ?
C(45) -0.0117(4) 0.6642(4) 0.3981(3) 0.058(2) 1.000 . Uani d ?
C(46) 0.0512(5) 0.7673(5) 0.4467(3) 0.066(2) 1.000 . Uani d ?
C(47) 0.1739(5) 0.8170(4) 0.4596(2) 0.063(2) 1.000 . Uani d ?
C(48) 0.2353(4) 0.7654(3) 0.4231(2) 0.0477(13) 1.000 . Uani d ?
C(49) 0.1611(3) 0.3458(3) 0.1053(2) 0.0401(12) 1.000 . Uani d ?
C(50) 0.2063(4) 0.3502(4) 0.0323(2) 0.0580(15) 1.000 . Uani d ?
C(51) 0.1920(10) 0.0529(7) 0.1521(5) 0.169(4) 1.000 . Uani d ?
C(52) 0.1820(14) 0.0259(12) 0.0790(8) 0.268(8) 1.000 . Uani d ?
C(53) -0.1280(8) -0.0194(10) 0.2344(6) 0.177(5) 1.000 . Uani d ?
C(54) -0.0855(10) -0.1019(7) 0.2312(7) 0.213(5) 1.000 . Uani d ?
H(1) 0.195(7) 0.276(7) 0.177(5) 0.21(3) 1.000 . Uiso d ?
H(2) 0.7070 0.6481 0.1382 0.042 1.000 . Uiso c ?
H(3) 0.8019 0.5206 0.2035 0.044 1.000 . Uiso c ?
H(4) 0.2784 0.4006 0.5339 0.038 1.000 . Uiso c ?
H(5) 0.2198 0.5576 0.4944 0.042 1.000 . Uiso c ?
H(6) 0.4984 0.8341 0.1726 0.042 1.000 . Uiso c ?
H(7) 0.5533 0.9629 0.0933 0.052 1.000 . Uiso c ?
H(8) 0.5771 0.9070 -0.0364 0.051 1.000 . Uiso c ?
H(9) 0.5583 0.7277 -0.0829 0.047 1.000 . Uiso c ?
H(10) 0.5093 0.5985 -0.0019 0.041 1.000 . Uiso c ?
H(11) 0.7373 0.3278 0.1403 0.051 1.000 . Uiso c ?
H(12) 0.9250 0.3000 0.1528 0.066 1.000 . Uiso c ?
H(13) 1.0585 0.2916 0.2852 0.065 1.000 . Uiso c ?
H(14) 0.9989 0.3066 0.4068 0.052 1.000 . Uiso c ?
H(15) 0.8130 0.3382 0.3953 0.040 1.000 . Uiso c ?
H(16) 0.1629 0.1388 0.3818 0.043 1.000 . Uiso c ?
H(17) 0.0818 0.0279 0.4651 0.065 1.000 . Uiso c ?
H(18) 0.1952 0.0645 0.6134 0.075 1.000 . Uiso c ?
H(19) 0.3898 0.2065 0.6777 0.071 1.000 . Uiso c ?
H(20) 0.4730 0.3147 0.5930 0.053 1.000 . Uiso c ?
H(21) 0.0025 0.5336 0.3265 0.051 1.000 . Uiso c ?
H(22) -0.1000 0.6286 0.3891 0.070 1.000 . Uiso c ?
H(23) 0.0083 0.8058 0.4725 0.079 1.000 . Uiso c ?
H(24) 0.2192 0.8910 0.4956 0.076 1.000 . Uiso c ?
H(25) 0.3235 0.8026 0.4324 0.057 1.000 . Uiso c ?
H(26) 0.0812 0.2853 0.0871 0.048 1.000 . Uiso c ?
H(27) 0.1491 0.4141 0.1215 0.048 1.000 . Uiso c ?
H(28) 0.2168 0.2815 0.0149 0.070 1.000 . Uiso c ?
H(29) 0.1451 0.3618 -0.0161 0.070 1.000 . Uiso c ?
H(30) 0.2867 0.4100 0.0502 0.070 1.000 . Uiso c ?
H(31) 0.0643 0.1088 0.1560 0.130 1.000 . Uiso c ?
H(32) 0.2822 0.0810 0.1849 0.203 1.000 . Uiso c ?
H(33) 0.1528 -0.0145 0.1667 0.203 1.000 . Uiso c ?
H(34) 0.0933 -0.0015 0.0419 0.322 1.000 . Uiso c ?
H(35) 0.2275 0.0884 0.0619 0.322 1.000 . Uiso c ?
H(36) 0.2166 -0.0316 0.0736 0.322 1.000 . Uiso c ?
H(37) -0.1266 0.0964 0.1781 0.267 1.000 . Uiso c ?
H(38) -0.0909 0.0257 0.2929 0.213 1.000 . Uiso c ?
H(39) -0.2193 -0.0483 0.2168 0.213 1.000 . Uiso c ?
H(40) -0.1026 -0.1427 0.2733 0.257 1.000 . Uiso c ?
H(41) -0.1276 -0.1501 0.1738 0.257 1.000 . Uiso c ?
H(42) 0.0049 -0.0730 0.2443 0.257 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 108 0.002 0.002
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
H 0 84 0.000 0.000
;International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.2)

;
F 0 24 0.014 0.010
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
N 0 8 0.004 0.003
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
O 0 6 0.008 0.006
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
Zn 0 2 0.222 1.431
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Zn(1) N(1) 97.13(10) . . . yes
O(1) Zn(1) N(2) 103.05(10) . . . yes
O(1) Zn(1) N(3) 96.01(10) . . . yes
O(1) Zn(1) N(4) 100.14(10) . . . yes
N(1) Zn(1) N(2) 88.68(9) . . . yes
N(1) Zn(1) N(3) 166.77(11) . . . yes
N(1) Zn(1) N(4) 87.89(9) . . . yes
N(2) Zn(1) N(3) 89.85(9) . . . yes
N(2) Zn(1) N(4) 156.80(11) . . . yes
N(3) Zn(1) N(4) 88.29(9) . . . yes
Zn(1) O(1) C(49) 127.1(2) . . . yes
Zn(1) O(1) H(1) 136.1(50) . . . no
C(49) O(1) H(1) 88.1(51) . . . no
C(51) O(2) H(31) 109.4 . . . no
C(53) O(3) H(37) 109.4 . . . no
Zn(1) N(1) C(1) 125.0(2) . . . yes
Zn(1) N(1) C(4) 119.8(2) . . . yes
C(1) N(1) C(4) 108.2(2) . . . yes
Zn(1) N(2) C(6) 126.0(2) . . . yes
Zn(1) N(2) C(9) 126.1(2) . . . yes
C(6) N(2) C(9) 106.3(2) . . . yes
Zn(1) N(3) C(11) 122.6(2) . . . yes
Zn(1) N(3) C(14) 124.1(2) . . . yes
C(11) N(3) C(14) 108.1(2) . . . yes
Zn(1) N(4) C(16) 125.5(2) . . . yes
Zn(1) N(4) C(19) 127.0(2) . . . yes
C(16) N(4) C(19) 107.4(2) . . . yes
N(1) C(1) C(2) 108.7(2) . . . yes
N(1) C(1) C(20) 121.2(3) . . . yes
C(2) C(1) C(20) 130.1(3) . . . yes
C(1) C(2) C(3) 106.2(3) . . . yes
C(1) C(2) C(21) 128.6(3) . . . yes
C(3) C(2) C(21) 125.2(3) . . . yes
C(2) C(3) C(4) 108.1(2) . . . yes
C(2) C(3) C(22) 126.1(3) . . . yes
C(4) C(3) C(22) 124.2(3) . . . yes
N(1) C(4) C(3) 108.1(2) . . . yes
N(1) C(4) C(5) 121.8(3) . . . yes
C(3) C(4) C(5) 129.3(2) . . . yes
C(4) C(5) C(6) 124.5(3) . . . yes
C(4) C(5) C(25) 117.6(3) . . . yes
C(6) C(5) C(25) 117.4(3) . . . yes
N(2) C(6) C(5) 125.3(3) . . . yes
N(2) C(6) C(7) 109.1(3) . . . yes
C(5) C(6) C(7) 125.6(3) . . . yes
C(6) C(7) C(8) 107.7(3) . . . yes
C(6) C(7) H(2) 126.2 . . . no
C(8) C(7) H(2) 126.2 . . . no
C(7) C(8) C(9) 107.5(3) . . . yes
C(7) C(8) H(3) 126.2 . . . no
C(9) C(8) H(3) 126.2 . . . no
N(2) C(9) C(8) 109.3(3) . . . yes
N(2) C(9) C(10) 125.5(3) . . . yes
C(8) C(9) C(10) 125.1(3) . . . yes
C(9) C(10) C(11) 123.7(3) . . . yes
C(9) C(10) C(31) 117.8(3) . . . yes
C(11) C(10) C(31) 118.3(3) . . . yes
N(3) C(11) C(10) 122.1(3) . . . yes
N(3) C(11) C(12) 109.4(2) . . . yes
C(10) C(11) C(12) 128.1(3) . . . yes
C(11) C(12) C(13) 106.8(3) . . . yes
C(11) C(12) C(23) 125.7(2) . . . yes
C(13) C(12) C(23) 126.2(3) . . . yes
C(12) C(13) C(14) 107.2(3) . . . yes
C(12) C(13) C(24) 123.4(3) . . . yes
C(14) C(13) C(24) 129.3(3) . . . yes
N(3) C(14) C(13) 108.1(2) . . . yes
N(3) C(14) C(15) 121.0(3) . . . yes
C(13) C(14) C(15) 130.7(3) . . . yes
C(14) C(15) C(16) 125.0(2) . . . yes
C(14) C(15) C(37) 121.8(3) . . . yes
C(16) C(15) C(37) 113.2(2) . . . yes
N(4) C(16) C(15) 127.2(2) . . . yes
N(4) C(16) C(17) 108.3(3) . . . yes
C(15) C(16) C(17) 124.3(3) . . . yes
C(16) C(17) C(18) 108.6(2) . . . yes
C(16) C(17) H(4) 125.7 . . . no
C(18) C(17) H(4) 125.7 . . . no
C(17) C(18) C(19) 106.9(3) . . . yes
C(17) C(18) H(5) 126.5 . . . no
C(19) C(18) H(5) 126.5 . . . no
N(4) C(19) C(18) 108.5(3) . . . yes
N(4) C(19) C(20) 128.0(2) . . . yes
C(18) C(19) C(20) 123.2(3) . . . yes
C(1) C(20) C(19) 124.3(3) . . . yes
C(1) C(20) C(43) 121.0(3) . . . yes
C(19) C(20) C(43) 114.7(2) . . . yes
F(1) C(21) F(2) 106.8(3) . . . yes
F(1) C(21) F(3) 106.7(3) . . . yes
F(1) C(21) C(2) 113.4(3) . . . yes
F(2) C(21) F(3) 103.2(3) . . . yes
F(2) C(21) C(2) 113.5(3) . . . yes
F(3) C(21) C(2) 112.5(3) . . . yes
F(4) C(22) F(5) 106.3(3) . . . yes
F(4) C(22) F(6) 105.5(3) . . . yes
F(4) C(22) C(3) 110.5(3) . . . yes
F(5) C(22) F(6) 106.9(3) . . . yes
F(5) C(22) C(3) 115.3(3) . . . yes
F(6) C(22) C(3) 111.7(3) . . . yes
F(7) C(23) F(8) 106.7(3) . . . yes
F(7) C(23) F(9) 104.2(3) . . . yes
F(7) C(23) C(12) 111.2(3) . . . yes
F(8) C(23) F(9) 107.3(3) . . . yes
F(8) C(23) C(12) 115.8(3) . . . yes
F(9) C(23) C(12) 110.9(3) . . . yes
F(10) C(24) F(11) 106.4(3) . . . yes
F(10) C(24) F(12) 107.9(3) . . . yes
F(10) C(24) C(13) 112.8(3) . . . yes
F(11) C(24) F(12) 104.8(3) . . . yes
F(11) C(24) C(13) 113.2(3) . . . yes
F(12) C(24) C(13) 111.2(3) . . . yes
C(5) C(25) C(26) 120.7(3) . . . yes
C(5) C(25) C(30) 121.1(3) . . . yes
C(26) C(25) C(30) 118.2(3) . . . yes
C(25) C(26) C(27) 121.5(3) . . . yes
C(25) C(26) H(6) 119.3 . . . no
C(27) C(26) H(6) 119.3 . . . no
C(26) C(27) C(28) 119.4(3) . . . yes
C(26) C(27) H(7) 120.3 . . . no
C(28) C(27) H(7) 120.3 . . . no
C(27) C(28) C(29) 120.7(3) . . . yes
C(27) C(28) H(8) 119.7 . . . no
C(29) C(28) H(8) 119.7 . . . no
C(28) C(29) C(30) 120.1(3) . . . yes
C(28) C(29) H(9) 119.9 . . . no
C(30) C(29) H(9) 119.9 . . . no
C(25) C(30) C(29) 120.1(3) . . . yes
C(25) C(30) H(10) 120.0 . . . no
C(29) C(30) H(10) 120.0 . . . no
C(10) C(31) C(32) 121.4(3) . . . yes
C(10) C(31) C(36) 120.3(3) . . . yes
C(32) C(31) C(36) 118.2(3) . . . yes
C(31) C(32) C(33) 120.4(3) . . . yes
C(31) C(32) H(11) 119.8 . . . no
C(33) C(32) H(11) 119.8 . . . no
C(32) C(33) C(34) 121.0(3) . . . yes
C(32) C(33) H(12) 119.5 . . . no
C(34) C(33) H(12) 119.5 . . . no
C(33) C(34) C(35) 119.1(3) . . . yes
C(33) C(34) H(13) 120.4 . . . no
C(35) C(34) H(13) 120.4 . . . no
C(34) C(35) C(36) 119.9(3) . . . yes
C(34) C(35) H(14) 120.0 . . . no
C(36) C(35) H(14) 120.0 . . . no
C(31) C(36) C(35) 121.3(3) . . . yes
C(31) C(36) H(15) 119.4 . . . no
C(35) C(36) H(15) 119.4 . . . no
C(15) C(37) C(38) 119.3(3) . . . yes
C(15) C(37) C(42) 121.0(3) . . . yes
C(38) C(37) C(42) 119.3(3) . . . yes
C(37) C(38) C(39) 121.0(3) . . . yes
C(37) C(38) H(16) 119.5 . . . no
C(39) C(38) H(16) 119.5 . . . no
C(38) C(39) C(40) 119.2(4) . . . yes
C(38) C(39) H(17) 120.4 . . . no
C(40) C(39) H(17) 120.4 . . . no
C(39) C(40) C(41) 120.7(3) . . . yes
C(39) C(40) H(18) 119.6 . . . no
C(41) C(40) H(18) 119.6 . . . no
C(40) C(41) C(42) 119.7(4) . . . yes
C(40) C(41) H(19) 120.2 . . . no
C(42) C(41) H(19) 120.2 . . . no
C(37) C(42) C(41) 120.0(4) . . . yes
C(37) C(42) H(20) 120.0 . . . no
C(41) C(42) H(20) 120.0 . . . no
C(20) C(43) C(44) 120.8(3) . . . yes
C(20) C(43) C(48) 119.2(3) . . . yes
C(44) C(43) C(48) 119.8(3) . . . yes
C(43) C(44) C(45) 118.9(4) . . . yes
C(43) C(44) H(21) 120.6 . . . no
C(45) C(44) H(21) 120.5 . . . no
C(44) C(45) C(46) 120.9(4) . . . yes
C(44) C(45) H(22) 119.6 . . . no
C(46) C(45) H(22) 119.6 . . . no
C(45) C(46) C(47) 119.8(4) . . . yes
C(45) C(46) H(23) 120.1 . . . no
C(47) C(46) H(23) 120.1 . . . no
C(46) C(47) C(48) 121.1(4) . . . yes
C(46) C(47) H(24) 119.5 . . . no
C(48) C(47) H(24) 119.5 . . . no
C(43) C(48) C(47) 119.5(4) . . . yes
C(43) C(48) H(25) 120.2 . . . no
C(47) C(48) H(25) 120.2 . . . no
O(1) C(49) C(50) 111.2(3) . . . yes
O(1) C(49) H(26) 109.1 . . . no
O(1) C(49) H(27) 109.0 . . . no
C(50) C(49) H(26) 109.0 . . . no
C(50) C(49) H(27) 109.0 . . . no
H(26) C(49) H(27) 109.5 . . . no
C(49) C(50) H(28) 109.5 . . . no
C(49) C(50) H(29) 109.5 . . . no
C(49) C(50) H(30) 109.5 . . . no
H(28) C(50) H(29) 109.5 . . . no
H(28) C(50) H(30) 109.5 . . . no
H(29) C(50) H(30) 109.5 . . . no
O(2) C(51) C(52) 126.8(8) . . . yes
O(2) C(51) H(32) 105.0 . . . no
O(2) C(51) H(33) 105.0 . . . no
C(52) C(51) H(32) 104.9 . . . no
C(52) C(51) H(33) 105.0 . . . no
H(32) C(51) H(33) 109.5 . . . no
C(51) C(52) H(34) 109.4 . . . no
C(51) C(52) H(35) 109.6 . . . no
C(51) C(52) H(36) 109.5 . . . no
H(34) C(52) H(35) 109.4 . . . no
H(34) C(52) H(36) 109.4 . . . no
H(35) C(52) H(36) 109.5 . . . no
O(3) C(53) C(54) 108.9(7) . . . yes
O(3) C(53) H(38) 109.7 . . . no
O(3) C(53) H(39) 109.6 . . . no
C(54) C(53) H(38) 109.6 . . . no
C(54) C(53) H(39) 109.5 . . . no
H(38) C(53) H(39) 109.5 . . . no
C(53) C(54) H(40) 109.5 . . . no
C(53) C(54) H(41) 109.5 . . . no
C(53) C(54) H(42) 109.4 . . . no
H(40) C(54) H(41) 109.5 . . . no
H(40) C(54) H(42) 109.4 . . . no
H(41) C(54) H(42) 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) O(1) 2.110(3) . . yes
Zn(1) N(1) 2.130(2) . . yes
Zn(1) N(2) 2.008(2) . . yes
Zn(1) N(3) 2.108(2) . . yes
Zn(1) N(4) 1.997(2) . . yes
F(1) C(21) 1.337(4) . . yes
F(2) C(21) 1.340(4) . . yes
F(3) C(21) 1.349(3) . . yes
F(4) C(22) 1.338(4) . . yes
F(5) C(22) 1.342(4) . . yes
F(6) C(22) 1.339(4) . . yes
F(7) C(23) 1.348(3) . . yes
F(8) C(23) 1.325(4) . . yes
F(9) C(23) 1.338(4) . . yes
F(10) C(24) 1.329(4) . . yes
F(11) C(24) 1.335(4) . . yes
F(12) C(24) 1.329(4) . . yes
O(1) C(49) 1.447(4) . . yes
O(1) H(1) 0.81(7) . . no
O(2) C(51) 1.412(9) . . yes
O(2) H(31) 0.90 . . no
O(3) C(53) 1.403(7) . . yes
O(3) H(37) 0.90 . . no
N(1) C(1) 1.379(3) . . yes
N(1) C(4) 1.378(3) . . yes
N(2) C(6) 1.382(3) . . yes
N(2) C(9) 1.380(4) . . yes
N(3) C(11) 1.365(3) . . yes
N(3) C(14) 1.374(3) . . yes
N(4) C(16) 1.384(3) . . yes
N(4) C(19) 1.378(4) . . yes
C(1) C(2) 1.462(4) . . yes
C(1) C(20) 1.424(3) . . yes
C(2) C(3) 1.371(4) . . yes
C(2) C(21) 1.482(4) . . yes
C(3) C(4) 1.445(4) . . yes
C(3) C(22) 1.509(4) . . yes
C(4) C(5) 1.404(4) . . yes
C(5) C(6) 1.401(4) . . yes
C(5) C(25) 1.496(4) . . yes
C(6) C(7) 1.445(4) . . yes
C(7) C(8) 1.335(4) . . yes
C(7) H(2) 0.98 . . no
C(8) C(9) 1.445(4) . . yes
C(8) H(3) 0.98 . . no
C(9) C(10) 1.407(4) . . yes
C(10) C(11) 1.445(4) . . yes
C(10) C(31) 1.489(4) . . yes
C(11) C(12) 1.439(4) . . yes
C(12) C(13) 1.366(4) . . yes
C(12) C(23) 1.509(4) . . yes
C(13) C(14) 1.459(4) . . yes
C(13) C(24) 1.510(4) . . yes
C(14) C(15) 1.414(4) . . yes
C(15) C(16) 1.392(4) . . yes
C(15) C(37) 1.503(4) . . yes
C(16) C(17) 1.446(4) . . yes
C(17) C(18) 1.337(4) . . yes
C(17) H(4) 0.98 . . no
C(18) C(19) 1.464(4) . . yes
C(18) H(5) 0.98 . . no
C(19) C(20) 1.386(4) . . yes
C(20) C(43) 1.513(4) . . yes
C(25) C(26) 1.373(5) . . yes
C(25) C(30) 1.409(4) . . yes
C(26) C(27) 1.391(4) . . yes
C(26) H(6) 0.98 . . no
C(27) C(28) 1.381(4) . . yes
C(27) H(7) 0.98 . . no
C(28) C(29) 1.360(5) . . yes
C(28) H(8) 0.98 . . no
C(29) C(30) 1.395(4) . . yes
C(29) H(9) 0.98 . . no
C(30) H(10) 0.98 . . no
C(31) C(32) 1.403(4) . . yes
C(31) C(36) 1.384(4) . . yes
C(32) C(33) 1.378(5) . . yes
C(32) H(11) 0.98 . . no
C(33) C(34) 1.375(5) . . yes
C(33) H(12) 0.98 . . no
C(34) C(35) 1.398(4) . . yes
C(34) H(13) 0.98 . . no
C(35) C(36) 1.381(4) . . yes
C(35) H(14) 0.98 . . no
C(36) H(15) 0.98 . . no
C(37) C(38) 1.369(5) . . yes
C(37) C(42) 1.390(4) . . yes
C(38) C(39) 1.389(4) . . yes
C(38) H(16) 0.98 . . no
C(39) C(40) 1.379(6) . . yes
C(39) H(17) 0.98 . . no
C(40) C(41) 1.371(6) . . yes
C(40) H(18) 0.98 . . no
C(41) C(42) 1.396(5) . . yes
C(41) H(19) 0.98 . . no
C(42) H(20) 0.98 . . no
C(43) C(44) 1.379(5) . . yes
C(43) C(48) 1.390(5) . . yes
C(44) C(45) 1.396(5) . . yes
C(44) H(21) 0.98 . . no
C(45) C(46) 1.359(7) . . yes
C(45) H(22) 0.98 . . no
C(46) C(47) 1.359(6) . . yes
C(46) H(23) 0.98 . . no
C(47) C(48) 1.372(5) . . yes
C(47) H(24) 0.98 . . no
C(48) H(25) 0.98 . . no
C(49) C(50) 1.497(4) . . yes
C(49) H(26) 0.98 . . no
C(49) H(27) 0.98 . . no
C(50) H(28) 0.98 . . no
C(50) H(29) 0.98 . . no
C(50) H(30) 0.98 . . no
C(51) C(52) 1.202(10) . . yes
C(51) H(32) 0.98 . . no
C(51) H(33) 0.98 . . no
C(52) H(34) 0.98 . . no
C(52) H(35) 0.98 . . no
C(52) H(36) 0.98 . . no
C(53) C(54) 1.342(11) . . yes
C(53) H(38) 0.98 . . no
C(53) H(39) 0.98 . . no
C(54) H(40) 0.98 . . no
C(54) H(41) 0.98 . . no
C(54) H(42) 0.98 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(8) 3.392(4) . 1_455 no
F(2) F(10) 3.054(4) . 1_565 no
F(2) C(54) 3.335(8) . 1_565 no
F(3) C(50) 3.440(5) . 2_565 no
F(4) F(4) 2.981(5) . 2_565 no
F(4) C(49) 3.261(4) . 2_565 no
F(4) C(50) 3.556(4) . 2_565 no
F(6) C(32) 3.370(3) . 2_665 no
F(7) C(28) 3.253(4) . 2_665 no
F(7) C(27) 3.445(4) . 1_545 no
F(7) C(29) 3.561(4) . 2_665 no
F(8) C(47) 3.589(5) . 2_666 no
F(8) C(53) 3.591(9) . 1_655 no
F(9) C(26) 3.362(4) . 1_545 no
F(9) C(27) 3.499(4) . 1_545 no
F(9) C(51) 3.535(9) . . no
F(10) C(51) 3.482(7) . . no
F(10) C(48) 3.590(4) . 1_545 no
F(11) F(12) 2.858(2) . 2_656 no
F(11) F(11) 3.214(4) . 2_656 no
F(11) C(48) 3.350(5) . 2_666 no
F(11) C(24) 3.580(4) . 2_656 no
F(12) C(47) 3.564(6) . 2_666 no
O(1) O(2) 2.623(4) . . no
O(1) C(51) 3.482(9) . . no
O(2) O(3) 2.753(7) . . no
O(2) C(49) 3.306(5) . . no
O(3) C(34) 3.374(9) . 1_455 no
O(3) C(33) 3.506(8) . 1_455 no
O(3) C(51) 3.583(13) . . no
N(1) C(42) 3.514(5) . 2_666 no
F(1) H(3) 2.6046 . 1_455 no
F(1) H(29) 2.7313 . 2_565 no
F(2) H(42) 2.7429 . 1_565 no
F(3) H(29) 2.6878 . 2_565 no
F(3) H(33) 2.7992 . 1_565 no
F(4) H(27) 2.9075 . 2_565 no
F(4) H(29) 2.9176 . 2_565 no
F(4) H(26) 2.9581 . 2_565 no
F(5) H(36) 2.8441 . 1_565 no
F(5) H(12) 2.9303 . 2_665 no
F(6) H(11) 2.5561 . 2_665 no
F(7) H(7) 2.5133 . 1_545 no
F(7) H(8) 2.6986 . 2_665 no
F(9) H(6) 2.6304 . 1_545 no
F(9) H(32) 2.7121 . . no
F(9) H(7) 2.9353 . 1_545 no
F(11) H(25) 2.4395 . 2_666 no
F(12) H(24) 2.9114 . 2_666 no
O(2) H(1) 1.90(8) . . no
O(2) H(26) 2.9466 . . no
O(3) H(31) 2.0271 . . no
N(1) H(20) 2.7386 . 2_666 no
N(4) H(20) 2.9896 . 2_666 no
C(19) H(20) 2.9328 . 2_666 no
C(27) H(39) 2.9269 . 1_665 no
C(28) H(35) 2.9855 . 2_665 no
C(29) H(28) 2.9441 . 2_665 no
C(33) H(37) 2.6916 . 1_655 no
C(34) H(37) 2.7392 . 1_655 no
C(34) H(21) 2.9799 . 1_655 no
C(35) H(21) 2.9241 . 1_655 no
C(36) H(21) 2.9538 . 1_655 no
C(39) H(24) 2.8898 . 1_545 no
C(39) H(23) 2.9863 . 2_566 no
C(46) H(14) 2.9360 . 2_666 no
C(51) H(1) 2.93(8) . . no
H(1) H(31) 2.2153 . . no
H(3) H(21) 2.5935 . 1_655 no
H(5) H(15) 2.3890 . 2_666 no
H(8) H(35) 2.5048 . 2_665 no
H(9) H(28) 2.6396 . 2_665 no
H(10) H(10) 2.5688 . 2_665 no
H(12) H(26) 2.5054 . 1_655 no
H(17) H(17) 2.5710 . 2_556 no
H(18) H(38) 2.5144 . 2_556 no
H(31) H(37) 2.4033 . . no
H(33) H(42) 2.5241 . . no
H(34) H(34) 2.2688 . 2 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn(1) O(1) C(49) C(50) . . . . 85.7(3) no
Zn(1) N(1) C(1) C(2) . . . . -146.8(2) no
Zn(1) N(1) C(1) C(20) . . . . 32.9(4) no
Zn(1) N(1) C(4) C(3) . . . . 144.8(2) no
Zn(1) N(1) C(4) C(5) . . . . -44.7(4) no
Zn(1) N(2) C(6) C(5) . . . . -17.7(5) no
Zn(1) N(2) C(6) C(7) . . . . 163.6(2) no
Zn(1) N(2) C(9) C(8) . . . . -162.7(2) no
Zn(1) N(2) C(9) C(10) . . . . 21.5(5) no
Zn(1) N(3) C(11) C(10) . . . . 37.7(4) no
Zn(1) N(3) C(11) C(12) . . . . -148.8(2) no
Zn(1) N(3) C(14) C(13) . . . . 151.1(2) no
Zn(1) N(3) C(14) C(15) . . . . -32.9(4) no
Zn(1) N(4) C(16) C(15) . . . . -6.7(5) no
Zn(1) N(4) C(16) C(17) . . . . 177.8(2) no
Zn(1) N(4) C(19) C(18) . . . . -176.7(2) no
Zn(1) N(4) C(19) C(20) . . . . 8.9(5) no
F(1) C(21) C(2) C(1) . . . . -67.8(5) no
F(1) C(21) C(2) C(3) . . . . 111.3(4) no
F(2) C(21) C(2) C(1) . . . . 54.3(5) no
F(2) C(21) C(2) C(3) . . . . -126.6(4) no
F(3) C(21) C(2) C(1) . . . . 171.1(3) no
F(3) C(21) C(2) C(3) . . . . -9.8(6) no
F(4) C(22) C(3) C(2) . . . . -35.3(5) no
F(4) C(22) C(3) C(4) . . . . 128.4(4) no
F(5) C(22) C(3) C(2) . . . . 85.3(4) no
F(5) C(22) C(3) C(4) . . . . -111.1(4) no
F(6) C(22) C(3) C(2) . . . . -152.4(3) no
F(6) C(22) C(3) C(4) . . . . 11.2(5) no
F(7) C(23) C(12) C(11) . . . . -13.5(5) no
F(7) C(23) C(12) C(13) . . . . 151.4(3) no
F(8) C(23) C(12) C(11) . . . . 108.4(4) no
F(8) C(23) C(12) C(13) . . . . -86.7(4) no
F(9) C(23) C(12) C(11) . . . . -129.0(3) no
F(9) C(23) C(12) C(13) . . . . 35.9(5) no
F(10) C(24) C(13) C(12) . . . . -102.6(4) no
F(10) C(24) C(13) C(14) . . . . 73.8(4) no
F(11) C(24) C(13) C(12) . . . . 136.5(3) no
F(11) C(24) C(13) C(14) . . . . -47.1(5) no
F(12) C(24) C(13) C(12) . . . . 18.8(5) no
F(12) C(24) C(13) C(14) . . . . -164.8(3) no
O(1) Zn(1) N(1) C(1) . . . . 76.0(3) no
O(1) Zn(1) N(1) C(4) . . . . -70.9(3) no
O(1) Zn(1) N(2) C(6) . . . . 93.7(3) no
O(1) Zn(1) N(2) C(9) . . . . -103.0(3) no
O(1) Zn(1) N(3) C(11) . . . . 82.2(3) no
O(1) Zn(1) N(3) C(14) . . . . -69.2(2) no
O(1) Zn(1) N(4) C(16) . . . . 84.3(3) no
O(1) Zn(1) N(4) C(19) . . . . -92.9(3) no
N(1) Zn(1) O(1) C(49) . . . . 13.2(3) no
N(1) Zn(1) N(2) C(6) . . . . -3.3(3) no
N(1) Zn(1) N(2) C(9) . . . . 160.0(3) no
N(1) Zn(1) N(3) C(11) . . . . -104.6(4) no
N(1) Zn(1) N(3) C(14) . . . . 104.0(4) no
N(1) Zn(1) N(4) C(16) . . . . -178.9(3) no
N(1) Zn(1) N(4) C(19) . . . . 3.9(3) no
N(1) C(1) C(2) C(3) . . . . 1.9(4) no
N(1) C(1) C(2) C(21) . . . . -178.8(4) no
N(1) C(1) C(20) C(19) . . . . -16.4(5) no
N(1) C(1) C(20) C(43) . . . . 162.7(3) no
N(1) C(4) C(3) C(2) . . . . 8.5(4) no
N(1) C(4) C(3) C(22) . . . . -157.6(3) no
N(1) C(4) C(5) C(6) . . . . 20.4(5) no
N(1) C(4) C(5) C(25) . . . . -151.2(3) no
N(2) Zn(1) O(1) C(49) . . . . -77.1(3) no
N(2) Zn(1) N(1) C(1) . . . . 179.0(3) no
N(2) Zn(1) N(1) C(4) . . . . 32.0(3) no
N(2) Zn(1) N(3) C(11) . . . . -21.0(3) no
N(2) Zn(1) N(3) C(14) . . . . -172.4(3) no
N(2) Zn(1) N(4) C(16) . . . . -97.2(3) no
N(2) Zn(1) N(4) C(19) . . . . 85.6(4) no
N(2) C(6) C(5) C(4) . . . . 14.3(5) no
N(2) C(6) C(5) C(25) . . . . -174.1(3) no
N(2) C(6) C(7) C(8) . . . . 0.6(4) no
N(2) C(9) C(8) C(7) . . . . -3.0(4) no
N(2) C(9) C(10) C(11) . . . . -8.5(5) no
N(2) C(9) C(10) C(31) . . . . 176.6(3) no
N(3) Zn(1) O(1) C(49) . . . . -168.3(2) no
N(3) Zn(1) N(1) C(1) . . . . -97.2(5) no
N(3) Zn(1) N(1) C(4) . . . . 115.8(4) no
N(3) Zn(1) N(2) C(6) . . . . -170.2(3) no
N(3) Zn(1) N(2) C(9) . . . . -6.8(3) no
N(3) Zn(1) N(4) C(16) . . . . -11.6(3) no
N(3) Zn(1) N(4) C(19) . . . . 171.3(3) no
N(3) C(11) C(10) C(9) . . . . -23.6(5) no
N(3) C(11) C(10) C(31) . . . . 151.3(3) no
N(3) C(11) C(12) C(13) . . . . -6.8(4) no
N(3) C(11) C(12) C(23) . . . . 160.5(3) no
N(3) C(14) C(13) C(12) . . . . -0.4(4) no
N(3) C(14) C(13) C(24) . . . . -177.3(3) no
N(3) C(14) C(15) C(16) . . . . 7.4(5) no
N(3) C(14) C(15) C(37) . . . . -175.6(3) no
N(4) Zn(1) O(1) C(49) . . . . 102.3(2) no
N(4) Zn(1) N(1) C(1) . . . . -23.9(3) no
N(4) Zn(1) N(1) C(4) . . . . -170.9(3) no
N(4) Zn(1) N(2) C(6) . . . . -84.8(3) no
N(4) Zn(1) N(2) C(9) . . . . 78.5(4) no
N(4) Zn(1) N(3) C(11) . . . . -177.8(3) no
N(4) Zn(1) N(3) C(14) . . . . 30.8(2) no
N(4) C(16) C(15) C(14) . . . . 14.3(5) no
N(4) C(16) C(15) C(37) . . . . -162.9(3) no
N(4) C(16) C(17) C(18) . . . . 1.6(4) no
N(4) C(19) C(18) C(17) . . . . -4.8(4) no
N(4) C(19) C(20) C(1) . . . . -5.9(6) no
N(4) C(19) C(20) C(43) . . . . 174.9(3) no
C(1) N(1) C(4) C(3) . . . . -7.2(4) no
C(1) N(1) C(4) C(5) . . . . 163.4(3) no
C(1) C(2) C(3) C(4) . . . . -6.2(4) no
C(1) C(2) C(3) C(22) . . . . 159.6(3) no
C(1) C(20) C(19) C(18) . . . . -179.6(3) no
C(1) C(20) C(43) C(44) . . . . 102.9(4) no
C(1) C(20) C(43) C(48) . . . . -82.4(4) no
C(2) C(1) N(1) C(4) . . . . 3.4(4) no
C(2) C(1) C(20) C(19) . . . . 163.1(4) no
C(2) C(1) C(20) C(43) . . . . -17.8(6) no
C(2) C(3) C(4) C(5) . . . . -161.1(3) no
C(3) C(2) C(1) C(20) . . . . -177.7(4) no
C(3) C(4) C(5) C(6) . . . . -171.2(4) no
C(3) C(4) C(5) C(25) . . . . 17.2(5) no
C(4) N(1) C(1) C(20) . . . . -177.0(3) no
C(4) C(3) C(2) C(21) . . . . 174.5(4) no
C(4) C(5) C(6) C(7) . . . . -167.3(3) no
C(4) C(5) C(25) C(26) . . . . 50.6(5) no
C(4) C(5) C(25) C(30) . . . . -129.6(3) no
C(5) C(4) C(3) C(22) . . . . 32.8(6) no
C(5) C(6) N(2) C(9) . . . . 176.2(3) no
C(5) C(6) C(7) C(8) . . . . -178.0(3) no
C(5) C(25) C(26) C(27) . . . . 179.3(3) no
C(5) C(25) C(30) C(29) . . . . 179.7(3) no
C(6) N(2) C(9) C(8) . . . . 3.3(4) no
C(6) N(2) C(9) C(10) . . . . -172.5(3) no
C(6) C(5) C(25) C(26) . . . . -121.6(4) no
C(6) C(5) C(25) C(30) . . . . 58.2(4) no
C(6) C(7) C(8) C(9) . . . . 1.4(4) no
C(7) C(6) N(2) C(9) . . . . -2.4(4) no
C(7) C(6) C(5) C(25) . . . . 4.3(5) no
C(7) C(8) C(9) C(10) . . . . 172.9(3) no
C(8) C(9) C(10) C(11) . . . . 176.4(3) no
C(8) C(9) C(10) C(31) . . . . 1.5(5) no
C(9) C(10) C(11) C(12) . . . . 164.2(3) no
C(9) C(10) C(31) C(32) . . . . -53.3(5) no
C(9) C(10) C(31) C(36) . . . . 124.3(3) no
C(10) C(11) N(3) C(14) . . . . -166.9(3) no
C(10) C(11) C(12) C(13) . . . . 166.2(3) no
C(10) C(11) C(12) C(23) . . . . -26.6(6) no
C(10) C(31) C(32) C(33) . . . . 175.3(4) no
C(10) C(31) C(36) C(35) . . . . -176.1(3) no
C(11) N(3) C(14) C(13) . . . . -3.8(3) no
C(11) N(3) C(14) C(15) . . . . 172.2(3) no
C(11) C(10) C(31) C(32) . . . . 131.5(3) no
C(11) C(10) C(31) C(36) . . . . -51.0(5) no
C(11) C(12) C(13) C(14) . . . . 4.2(4) no
C(11) C(12) C(13) C(24) . . . . -178.7(3) no
C(12) C(11) N(3) C(14) . . . . 6.5(4) no
C(12) C(11) C(10) C(31) . . . . -20.8(5) no
C(12) C(13) C(14) C(15) . . . . -175.9(3) no
C(13) C(14) C(15) C(16) . . . . -177.5(3) no
C(13) C(14) C(15) C(37) . . . . -0.5(5) no
C(14) C(13) C(12) C(23) . . . . -163.0(3) no
C(14) C(15) C(16) C(17) . . . . -170.8(3) no
C(14) C(15) C(37) C(38) . . . . -87.7(4) no
C(14) C(15) C(37) C(42) . . . . 99.5(4) no
C(15) C(14) C(13) C(24) . . . . 7.2(6) no
C(15) C(16) N(4) C(19) . . . . 170.9(3) no
C(15) C(16) C(17) C(18) . . . . -174.1(3) no
C(15) C(37) C(38) C(39) . . . . -176.7(3) no
C(15) C(37) C(42) C(41) . . . . 175.7(3) no
C(16) N(4) C(19) C(18) . . . . 5.7(4) no
C(16) N(4) C(19) C(20) . . . . -168.7(3) no
C(16) C(15) C(37) C(38) . . . . 89.6(4) no
C(16) C(15) C(37) C(42) . . . . -83.2(4) no
C(16) C(17) C(18) C(19) . . . . 1.9(4) no
C(17) C(16) N(4) C(19) . . . . -4.6(4) no
C(17) C(16) C(15) C(37) . . . . 11.9(5) no
C(17) C(18) C(19) C(20) . . . . 169.9(3) no
C(18) C(19) C(20) C(43) . . . . 1.3(5) no
C(19) C(20) C(43) C(44) . . . . -77.9(4) no
C(19) C(20) C(43) C(48) . . . . 96.8(4) no
C(20) C(1) C(2) C(21) . . . . 1.6(6) no
C(20) C(43) C(44) C(45) . . . . 175.9(3) no
C(20) C(43) C(48) C(47) . . . . -175.2(3) no
C(21) C(2) C(3) C(22) . . . . -19.7(6) no
C(23) C(12) C(13) C(24) . . . . 14.1(5) no
C(25) C(26) C(27) C(28) . . . . 1.7(6) no
C(25) C(30) C(29) C(28) . . . . 0.4(6) no
C(26) C(25) C(30) C(29) . . . . -0.5(5) no
C(26) C(27) C(28) C(29) . . . . -1.8(6) no
C(27) C(26) C(25) C(30) . . . . -0.6(5) no
C(27) C(28) C(29) C(30) . . . . 0.8(6) no
C(31) C(32) C(33) C(34) . . . . 1.0(7) no
C(31) C(36) C(35) C(34) . . . . 0.4(6) no
C(32) C(31) C(36) C(35) . . . . 1.6(5) no
C(32) C(33) C(34) C(35) . . . . 1.0(7) no
C(33) C(32) C(31) C(36) . . . . -2.3(6) no
C(33) C(34) C(35) C(36) . . . . -1.7(6) no
C(37) C(38) C(39) C(40) . . . . 2.6(5) no
C(37) C(42) C(41) C(40) . . . . -0.9(6) no
C(38) C(37) C(42) C(41) . . . . 2.9(5) no
C(38) C(39) C(40) C(41) . . . . -0.5(6) no
C(39) C(38) C(37) C(42) . . . . -3.8(5) no
C(39) C(40) C(41) C(42) . . . . -0.3(6) no
C(43) C(44) C(45) C(46) . . . . -1.0(5) no
C(43) C(48) C(47) C(46) . . . . -0.8(6) no
C(44) C(43) C(48) C(47) . . . . -0.4(5) no
C(44) C(45) C(46) C(47) . . . . -0.2(6) no
C(45) C(44) C(43) C(48) . . . . 1.3(5) no
C(45) C(46) C(47) C(48) . . . . 1.1(6) no
