#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:06:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180374 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/43/7204309.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_7204309
loop_
_publ_author_name
'Screen, Thomas E. O.'
'Blake, Iain M.'
'Rees, Leigh H.'
'Clegg, William'
'Borwick, Simon J.'
'Anderson, Harry L.'
_publ_section_title
;
 Making conjugated connections to porphyrins: a comparison of alkyne,
 alkene, imine and azo links
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              320
_journal_paper_doi               10.1039/b109915a
_journal_year                    2002
_chemical_formula_sum            'C65 H70.5 N6.5 Zn'
_chemical_formula_weight         1008.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   15.0697(8)
_cell_length_b                   19.5369(10)
_cell_length_c                   20.9405(11)
_cell_measurement_reflns_used    19784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.29
_cell_volume                     6165.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39754
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.140(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         16470
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                13489
_reflns_number_total             16470
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b109915a.txt
_cod_data_source_block           oxdp12
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7204309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.45616(2) 0.708706(18) 0.444943(17) 0.03052(10) Uani 1 1 d . . .
N1 N 0.50891(19) 0.63339(15) 0.50285(13) 0.0316(5) Uani 1 1 d . B .
N2 N 0.3962(2) 0.74984(16) 0.52586(14) 0.0376(6) Uani 1 1 d . B .
N3 N 0.3663(2) 0.76152(17) 0.38899(14) 0.0393(7) Uani 1 1 d . B .
N4 N 0.48149(18) 0.64580(14) 0.36658(13) 0.0323(6) Uani 1 1 d . B .
C1 C 0.5832(2) 0.56492(17) 0.41996(16) 0.0325(6) Uani 1 1 d . A .
C2 C 0.56320(19) 0.58095(16) 0.48438(16) 0.0303(6) Uani 1 1 d . . .
C3 C 0.5960(2) 0.54392(18) 0.53897(17) 0.0366(7) Uani 1 1 d . B .
H3A H 0.6356 0.5061 0.5386 0.044 Uiso 1 1 calc R . .
C4 C 0.5592(2) 0.57366(18) 0.59073(16) 0.0355(7) Uani 1 1 d . . .
H4A H 0.5672 0.5597 0.6338 0.043 Uiso 1 1 calc R B .
C5 C 0.5052(2) 0.63097(17) 0.56903(15) 0.0302(6) Uani 1 1 d . B .
C6 C 0.4593(2) 0.67548(16) 0.60874(14) 0.0298(5) Uani 1 1 d . . .
C7 C 0.4097(2) 0.73188(18) 0.58813(16) 0.0331(7) Uani 1 1 d . B .
C8 C 0.3613(2) 0.7786(2) 0.62896(17) 0.0398(7) Uani 1 1 d . . .
H8A H 0.3601 0.7775 0.6743 0.048 Uiso 1 1 calc R B .
C9 C 0.3182(3) 0.8240(2) 0.59123(18) 0.0505(10) Uani 1 1 d . B .
H9A H 0.2822 0.8613 0.6046 0.061 Uiso 1 1 calc R . .
C10 C 0.3385(3) 0.8039(2) 0.52640(18) 0.0475(10) Uani 1 1 d . . .
C11 C 0.3000(3) 0.8333(2) 0.47280(19) 0.0536(11) Uani 1 1 d . B .
H11A H 0.2635 0.8721 0.4801 0.064 Uiso 1 1 calc R . .
C12 C 0.3090(3) 0.8120(2) 0.40870(18) 0.0459(9) Uani 1 1 d . . .
C13 C 0.2643(3) 0.8418(3) 0.3561(2) 0.0581(13) Uani 1 1 d . B .
H13A H 0.2230 0.8785 0.3577 0.070 Uiso 1 1 calc R . .
C14 C 0.2919(3) 0.8080(2) 0.30269(18) 0.0466(9) Uani 1 1 d . . .
H14A H 0.2726 0.8160 0.2601 0.056 Uiso 1 1 calc R B .
C15 C 0.3563(3) 0.75773(18) 0.32337(16) 0.0372(7) Uani 1 1 d . B .
C16 C 0.4024(2) 0.7115(2) 0.28317(15) 0.0358(6) Uani 1 1 d . . .
C17 C 0.4602(3) 0.66046(17) 0.30394(15) 0.0344(6) Uani 1 1 d . B .
C18 C 0.5093(3) 0.6155(2) 0.26211(18) 0.0417(8) Uani 1 1 d . . .
H18A H 0.5061 0.6142 0.2168 0.050 Uiso 1 1 calc R B .
C19 C 0.5612(3) 0.5751(2) 0.29992(18) 0.0411(8) Uani 1 1 d . B .
H19A H 0.6014 0.5407 0.2860 0.049 Uiso 1 1 calc R . .
C20 C 0.5433(2) 0.59467(16) 0.36569(15) 0.0331(6) Uani 1 1 d . . .
C21 C 0.6513(2) 0.51257(18) 0.40797(19) 0.0377(7) Uani 1 1 d . . .
H21A H 0.6423 0.4825 0.3729 0.045 Uiso 0.578(6) 1 calc PR A 1
H21B H 0.6431 0.4690 0.4272 0.045 Uiso 0.422(6) 1 calc PR A 2
N5 N 0.7198(3) 0.5047(2) 0.4404(3) 0.0381(12) Uani 0.578(6) 1 d P A 1
C22 C 0.7822(2) 0.4528(2) 0.4225(3) 0.0421(16) Uani 0.578(6) 1 d PG A 1
C23 C 0.7600(3) 0.3935(3) 0.3896(4) 0.051(2) Uani 0.578(6) 1 d PG A 1
H23A H 0.7008 0.3865 0.3754 0.061 Uiso 0.578(6) 1 calc PR A 1
C24 C 0.8245(4) 0.3444(3) 0.3773(5) 0.095(6) Uani 0.578(6) 1 d PG A 1
H24A H 0.8094 0.3038 0.3547 0.114 Uiso 0.578(6) 1 calc PR A 1
C25 C 0.9111(3) 0.3545(3) 0.3979(5) 0.068(3) Uani 0.578(6) 1 d PG A 1
H25A H 0.9552 0.3210 0.3895 0.081 Uiso 0.578(6) 1 calc PR A 1
C26 C 0.9333(2) 0.4139(3) 0.4309(4) 0.063(2) Uani 0.578(6) 1 d PG A 1
H26A H 0.9925 0.4208 0.4451 0.076 Uiso 0.578(6) 1 calc PR A 1
C27 C 0.8688(3) 0.4630(2) 0.4432(3) 0.0512(17) Uani 0.578(6) 1 d PG A 1
H27A H 0.8840 0.5036 0.4658 0.061 Uiso 0.578(6) 1 calc PR A 1
N5X N 0.7192(5) 0.5208(4) 0.3744(4) 0.0409(19) Uani 0.422(6) 1 d P A 2
C22X C 0.7832(3) 0.4704(3) 0.3679(4) 0.0384(19) Uani 0.422(6) 1 d PG A 2
C23X C 0.7613(3) 0.4023(3) 0.3570(5) 0.039(2) Uani 0.422(6) 1 d PG A 2
H23B H 0.7008 0.3892 0.3533 0.047 Uiso 0.422(6) 1 calc PR A 2
C24X C 0.8278(5) 0.3534(3) 0.3516(6) 0.062(4) Uani 0.422(6) 1 d PG A 2
H24B H 0.8129 0.3069 0.3441 0.075 Uiso 0.422(6) 1 calc PR A 2
C25X C 0.9163(4) 0.3726(3) 0.3571(5) 0.050(2) Uani 0.422(6) 1 d PG A 2
H25B H 0.9618 0.3392 0.3534 0.060 Uiso 0.422(6) 1 calc PR A 2
C26X C 0.9383(3) 0.4407(4) 0.3680(5) 0.065(4) Uani 0.422(6) 1 d PG A 2
H26B H 0.9987 0.4539 0.3717 0.078 Uiso 0.422(6) 1 calc PR A 2
C27X C 0.8717(4) 0.4897(3) 0.3734(5) 0.058(3) Uani 0.422(6) 1 d PG A 2
H27B H 0.8867 0.5362 0.3809 0.070 Uiso 0.422(6) 1 calc PR A 2
C28 C 0.4589(2) 0.66085(16) 0.67918(14) 0.0330(6) Uani 1 1 d . B .
C29 C 0.4036(2) 0.6095(2) 0.70263(16) 0.0381(7) Uani 1 1 d . . .
H29A H 0.3701 0.5825 0.6736 0.046 Uiso 1 1 calc R B .
C30 C 0.3966(3) 0.5970(2) 0.76824(17) 0.0432(8) Uani 1 1 d . B .
C31 C 0.4464(3) 0.6380(2) 0.80893(16) 0.0464(9) Uani 1 1 d . . .
H31A H 0.4418 0.6304 0.8536 0.056 Uiso 1 1 calc R B .
C32 C 0.5023(3) 0.6894(2) 0.78772(19) 0.0463(9) Uani 1 1 d . B .
C33 C 0.5077(2) 0.7009(2) 0.72114(17) 0.0395(7) Uani 1 1 d . . .
H33A H 0.5448 0.7361 0.7051 0.047 Uiso 1 1 calc R B .
C34 C 0.3339(4) 0.5425(2) 0.7952(2) 0.0573(12) Uani 1 1 d . . .
C35 C 0.3276(10) 0.4833(5) 0.7533(4) 0.184(7) Uani 1 1 d . B .
H35A H 0.2865 0.4499 0.7718 0.276 Uiso 1 1 calc R . .
H35B H 0.3864 0.4624 0.7486 0.276 Uiso 1 1 calc R . .
H35C H 0.3058 0.4978 0.7113 0.276 Uiso 1 1 calc R . .
C36 C 0.3660(8) 0.5103(6) 0.8536(5) 0.162(6) Uani 1 1 d . B .
H36A H 0.3229 0.4760 0.8680 0.243 Uiso 1 1 calc R . .
H36B H 0.3735 0.5452 0.8868 0.243 Uiso 1 1 calc R . .
H36C H 0.4231 0.4881 0.8453 0.243 Uiso 1 1 calc R . .
C37 C 0.2493(7) 0.5742(5) 0.8143(10) 0.218(10) Uani 1 1 d . B .
H37A H 0.2093 0.5388 0.8308 0.327 Uiso 1 1 calc R . .
H37B H 0.2221 0.5964 0.7772 0.327 Uiso 1 1 calc R . .
H37C H 0.2603 0.6084 0.8476 0.327 Uiso 1 1 calc R . .
C38 C 0.5551(4) 0.7330(2) 0.8349(2) 0.0565(11) Uani 1 1 d . . .
C39 C 0.6269(7) 0.6896(4) 0.8663(4) 0.111(3) Uani 1 1 d . B .
H39A H 0.5994 0.6511 0.8888 0.167 Uiso 1 1 calc R . .
H39B H 0.6602 0.7178 0.8968 0.167 Uiso 1 1 calc R . .
H39C H 0.6675 0.6722 0.8335 0.167 Uiso 1 1 calc R . .
C40 C 0.4965(6) 0.7669(5) 0.8822(4) 0.100(3) Uani 1 1 d . B .
H40A H 0.4617 0.7323 0.9049 0.150 Uiso 1 1 calc R . .
H40B H 0.4564 0.7986 0.8602 0.150 Uiso 1 1 calc R . .
H40C H 0.5328 0.7924 0.9129 0.150 Uiso 1 1 calc R . .
C41 C 0.6091(5) 0.7919(4) 0.8005(3) 0.0822(17) Uani 1 1 d . B .
H41A H 0.5677 0.8235 0.7796 0.123 Uiso 1 1 calc R . .
H41B H 0.6487 0.7719 0.7684 0.123 Uiso 1 1 calc R . .
H41C H 0.6443 0.8170 0.8322 0.123 Uiso 1 1 calc R . .
C42 C 0.3892(3) 0.7203(2) 0.21265(16) 0.0402(8) Uani 1 1 d . B .
C43 C 0.4120(3) 0.7814(2) 0.18289(19) 0.0470(9) Uani 1 1 d . . .
H43A H 0.4345 0.8183 0.2075 0.056 Uiso 1 1 calc R B .
C44 C 0.4019(3) 0.7889(3) 0.11668(19) 0.0568(11) Uani 1 1 d . B .
C45 C 0.3707(4) 0.7343(3) 0.0831(2) 0.0659(14) Uani 1 1 d . . .
H45A H 0.3646 0.7393 0.0382 0.079 Uiso 1 1 calc R B .
C46 C 0.3469(3) 0.6709(3) 0.11024(19) 0.0548(11) Uani 1 1 d . B .
C47 C 0.3567(3) 0.6654(2) 0.17600(18) 0.0458(8) Uani 1 1 d . . .
H47A H 0.3411 0.6238 0.1966 0.055 Uiso 1 1 calc R B .
C48 C 0.4253(5) 0.8562(3) 0.0849(3) 0.0772(18) Uani 1 1 d . . .
C49 C 0.3824(12) 0.9155(4) 0.1231(6) 0.202(9) Uani 1 1 d . B .
H49A H 0.4064 0.9161 0.1666 0.303 Uiso 1 1 calc R . .
H49B H 0.3180 0.9088 0.1248 0.303 Uiso 1 1 calc R . .
H49C H 0.3956 0.9591 0.1021 0.303 Uiso 1 1 calc R . .
C50 C 0.5170(6) 0.8656(6) 0.0759(9) 0.200(9) Uani 1 1 d . B .
H50A H 0.5475 0.8621 0.1171 0.300 Uiso 1 1 calc R . .
H50B H 0.5278 0.9109 0.0574 0.300 Uiso 1 1 calc R . .
H50C H 0.5397 0.8303 0.0469 0.300 Uiso 1 1 calc R . .
C51 C 0.3825(17) 0.8584(7) 0.0166(6) 0.245(10) Uani 1 1 d . B .
H51A H 0.4089 0.8226 -0.0101 0.368 Uiso 1 1 calc R . .
H51B H 0.3935 0.9033 -0.0028 0.368 Uiso 1 1 calc R . .
H51C H 0.3184 0.8508 0.0201 0.368 Uiso 1 1 calc R . .
C52 C 0.3155(5) 0.6116(3) 0.0679(2) 0.0743(16) Uani 1 1 d . . .
C53 C 0.2437(7) 0.6315(5) 0.0218(4) 0.124(3) Uani 1 1 d . B .
H53A H 0.2261 0.5914 -0.0033 0.186 Uiso 1 1 calc R . .
H53B H 0.2658 0.6672 -0.0069 0.186 Uiso 1 1 calc R . .
H53C H 0.1923 0.6488 0.0455 0.186 Uiso 1 1 calc R . .
C54 C 0.3957(7) 0.5861(5) 0.0298(4) 0.118(3) Uani 1 1 d . B .
H54A H 0.3776 0.5478 0.0025 0.176 Uiso 1 1 calc R . .
H54B H 0.4421 0.5708 0.0594 0.176 Uiso 1 1 calc R . .
H54C H 0.4187 0.6233 0.0032 0.176 Uiso 1 1 calc R . .
C55 C 0.2778(11) 0.5526(5) 0.1072(4) 0.158(6) Uani 1 1 d . B .
H55A H 0.2582 0.5160 0.0785 0.237 Uiso 1 1 calc R . .
H55B H 0.2272 0.5689 0.1324 0.237 Uiso 1 1 calc R . .
H55C H 0.3237 0.5349 0.1359 0.237 Uiso 1 1 calc R . .
N6 N 0.5732(4) 0.7708(3) 0.4359(3) 0.0379(18) Uani 0.540(8) 1 d PGU B 1
C56 C 0.6167(5) 0.7939(4) 0.4904(2) 0.060(2) Uani 0.540(8) 1 d PGU B 1
H56A H 0.5960 0.7807 0.5314 0.072 Uiso 0.540(8) 1 calc PR B 1
C57 C 0.6902(5) 0.8364(4) 0.4848(3) 0.076(3) Uani 0.540(8) 1 d PGU B 1
H57A H 0.7199 0.8522 0.5220 0.092 Uiso 0.540(8) 1 calc PR B 1
C58 C 0.7204(4) 0.8558(3) 0.4247(3) 0.063(2) Uani 0.540(8) 1 d PGU B 1
H58A H 0.7707 0.8848 0.4209 0.076 Uiso 0.540(8) 1 calc PR B 1
C59 C 0.6770(4) 0.8327(3) 0.3702(3) 0.063(2) Uani 0.540(8) 1 d PGU B 1
H59A H 0.6976 0.8460 0.3292 0.076 Uiso 0.540(8) 1 calc PR B 1
C60 C 0.6034(4) 0.7902(3) 0.3759(2) 0.061(2) Uani 0.540(8) 1 d PGU B 1
H60A H 0.5737 0.7744 0.3386 0.073 Uiso 0.540(8) 1 calc PR B 1
N6X N 0.5555(4) 0.7808(3) 0.4315(3) 0.040(2) Uani 0.460(8) 1 d PGU B 2
C56X C 0.6355(4) 0.7730(3) 0.4637(3) 0.048(2) Uani 0.460(8) 1 d PGU B 2
H56B H 0.6448 0.7342 0.4903 0.057 Uiso 0.460(8) 1 calc PR B 2
C57X C 0.7020(3) 0.8218(4) 0.4570(4) 0.049(2) Uani 0.460(8) 1 d PGU B 2
H57B H 0.7566 0.8164 0.4790 0.059 Uiso 0.460(8) 1 calc PR B 2
C58X C 0.6884(4) 0.8784(3) 0.4180(4) 0.060(3) Uani 0.460(8) 1 d PGU B 2
H58B H 0.7338 0.9118 0.4134 0.071 Uiso 0.460(8) 1 calc PR B 2
C59X C 0.6083(5) 0.8863(3) 0.3859(4) 0.062(3) Uani 0.460(8) 1 d PGU B 2
H59B H 0.5991 0.9250 0.3592 0.074 Uiso 0.460(8) 1 calc PR B 2
C60X C 0.5419(4) 0.8375(4) 0.3926(3) 0.058(2) Uani 0.460(8) 1 d PGU B 2
H60B H 0.4872 0.8428 0.3706 0.070 Uiso 0.460(8) 1 calc PR B 2
C61 C 0.6713(12) 0.7524(11) 0.2577(11) 0.136(7) Uani 0.50 1 d PDU . .
C62 C 0.7325(14) 0.7275(10) 0.2086(9) 0.130(6) Uani 0.50 1 d PDU . .
C63 C 0.6710(13) 0.7276(12) 0.1557(9) 0.152(7) Uani 0.50 1 d PDU . .
C64 C 0.706(2) 0.6754(15) 0.1150(12) 0.178(9) Uani 0.50 1 d PDU . .
C65 C 0.6414(14) 0.6756(16) 0.0638(14) 0.167(9) Uani 0.50 1 d PDU . .
C66 C 0.5186(14) 0.9721(10) 0.2990(8) 0.181(14) Uani 0.50 1 d PG C -3
C67 C 0.4720(11) 0.9317(8) 0.3421(10) 0.148(11) Uani 0.50 1 d PG C -3
C68 C 0.4896(9) 0.9366(7) 0.4071(10) 0.27(3) Uani 0.50 1 d PG C -3
C69 C 0.5538(10) 0.9820(8) 0.4290(8) 0.201(17) Uani 0.50 1 d PG C -3
C70 C 0.6004(9) 1.0225(7) 0.3859(11) 0.135(9) Uani 0.50 1 d PG C -3
C71 C 0.5828(12) 1.0175(9) 0.3209(10) 0.27(3) Uani 0.50 1 d PG C -3
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'
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
N1 Zn N3 160.15(13) . . ?
N1 Zn N6X 106.6(2) . . ?
N3 Zn N6X 93.3(2) . . ?
N1 Zn N2 87.95(11) . . ?
N3 Zn N2 89.10(12) . . ?
N6X Zn N2 99.3(2) . . ?
N1 Zn N4 88.38(11) . . ?
N3 Zn N4 88.17(11) . . ?
N6X Zn N4 99.3(2) . . ?
N2 Zn N4 161.34(13) . . ?
N1 Zn N6 97.9(2) . . ?
N3 Zn N6 101.9(2) . . ?
N6X Zn N6 9.1(3) . . ?
N2 Zn N6 102.1(2) . . ?
N4 Zn N6 96.51(19) . . ?
C2 N1 C5 106.3(3) . . ?
C2 N1 Zn 126.7(2) . . ?
C5 N1 Zn 126.5(2) . . ?
C7 N2 C10 106.6(3) . . ?
C7 N2 Zn 127.8(2) . . ?
C10 N2 Zn 125.5(2) . . ?
C12 N3 C15 105.5(3) . . ?
C12 N3 Zn 126.9(3) . . ?
C15 N3 Zn 127.4(2) . . ?
C20 N4 C17 107.3(3) . . ?
C20 N4 Zn 124.5(2) . . ?
C17 N4 Zn 125.7(2) . . ?
C20 C1 C2 125.8(3) . . ?
C20 C1 C21 116.5(3) . . ?
C2 C1 C21 117.7(3) . . ?
N1 C2 C1 124.2(3) . . ?
N1 C2 C3 110.9(3) . . ?
C1 C2 C3 124.8(3) . . ?
C4 C3 C2 106.3(3) . . ?
C3 C4 C5 108.1(3) . . ?
C6 C5 N1 126.7(3) . . ?
C6 C5 C4 125.0(3) . . ?
N1 C5 C4 108.4(3) . . ?
C5 C6 C7 125.1(3) . . ?
C5 C6 C28 118.1(3) . . ?
C7 C6 C28 116.8(3) . . ?
N2 C7 C6 125.2(3) . . ?
N2 C7 C8 109.1(3) . . ?
C6 C7 C8 125.7(3) . . ?
C9 C8 C7 108.1(3) . . ?
C8 C9 C10 105.5(3) . . ?
N2 C10 C11 125.3(3) . . ?
N2 C10 C9 110.6(3) . . ?
C11 C10 C9 123.9(4) . . ?
C10 C11 C12 127.4(4) . . ?
N3 C12 C11 123.8(3) . . ?
N3 C12 C13 111.1(3) . . ?
C11 C12 C13 125.0(4) . . ?
C14 C13 C12 107.1(4) . . ?
C13 C14 C15 106.7(3) . . ?
N3 C15 C16 124.7(3) . . ?
N3 C15 C14 109.5(3) . . ?
C16 C15 C14 125.7(3) . . ?
C17 C16 C15 125.3(3) . . ?
C17 C16 C42 118.2(3) . . ?
C15 C16 C42 116.5(3) . . ?
N4 C17 C16 126.2(3) . . ?
N4 C17 C18 109.3(3) . . ?
C16 C17 C18 124.5(3) . . ?
C19 C18 C17 107.1(3) . . ?
C18 C19 C20 106.9(3) . . ?
N4 C20 C1 125.5(3) . . ?
N4 C20 C19 109.4(3) . . ?
C1 C20 C19 125.1(3) . . ?
N5 C21 N5X 69.1(5) . . ?
N5 C21 C1 124.9(4) . . ?
N5X C21 C1 125.3(5) . . ?
C21 N5 C22 119.3(5) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 N5 124.2(3) . . ?
C27 C22 N5 115.7(3) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C21 N5X C22X 122.3(7) . . ?
N5X C22X C23X 122.0(5) . . ?
N5X C22X C27X 118.0(5) . . ?
C23X C22X C27X 120.0 . . ?
C22X C23X C24X 120.0 . . ?
C23X C24X C25X 120.0 . . ?
C26X C25X C24X 120.0 . . ?
C25X C26X C27X 120.0 . . ?
C26X C27X C22X 120.0 . . ?
C33 C28 C29 120.0(3) . . ?
C33 C28 C6 120.8(3) . . ?
C29 C28 C6 119.0(3) . . ?
C28 C29 C30 121.1(3) . . ?
C31 C30 C29 117.4(4) . . ?
C31 C30 C34 120.5(4) . . ?
C29 C30 C34 122.0(4) . . ?
C32 C31 C30 123.4(3) . . ?
C31 C32 C33 117.8(4) . . ?
C31 C32 C38 120.9(4) . . ?
C33 C32 C38 121.2(4) . . ?
C28 C33 C32 120.3(4) . . ?
C35 C34 C36 100.6(8) . . ?
C35 C34 C37 116.2(10) . . ?
C36 C34 C37 103.9(10) . . ?
C35 C34 C30 111.7(4) . . ?
C36 C34 C30 113.9(6) . . ?
C37 C34 C30 110.1(5) . . ?
C40 C38 C39 112.5(6) . . ?
C40 C38 C32 111.8(5) . . ?
C39 C38 C32 109.8(4) . . ?
C40 C38 C41 106.5(5) . . ?
C39 C38 C41 103.6(6) . . ?
C32 C38 C41 112.3(4) . . ?
C43 C42 C47 119.7(3) . . ?
C43 C42 C16 120.5(4) . . ?
C47 C42 C16 119.8(4) . . ?
C42 C43 C44 120.4(4) . . ?
C45 C44 C43 117.8(4) . . ?
C45 C44 C48 122.3(4) . . ?
C43 C44 C48 119.9(5) . . ?
C44 C45 C46 124.7(4) . . ?
C47 C46 C45 116.1(4) . . ?
C47 C46 C52 123.2(5) . . ?
C45 C46 C52 120.7(4) . . ?
C46 C47 C42 121.3(4) . . ?
C50 C48 C44 113.7(6) . . ?
C50 C48 C49 112.5(11) . . ?
C44 C48 C49 109.0(4) . . ?
C50 C48 C51 106.1(13) . . ?
C44 C48 C51 109.1(7) . . ?
C49 C48 C51 106.1(11) . . ?
C53 C52 C55 105.9(9) . . ?
C53 C52 C54 108.5(6) . . ?
C55 C52 C54 109.1(8) . . ?
C53 C52 C46 113.5(6) . . ?
C55 C52 C46 112.0(4) . . ?
C54 C52 C46 107.7(6) . . ?
C56 N6 C60 120.0 . . ?
C56 N6 Zn 119.8(3) . . ?
C60 N6 Zn 120.1(3) . . ?
N6 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 N6 120.0 . . ?
C56X N6X C60X 120.0 . . ?
C56X N6X Zn 119.0(3) . . ?
C60X N6X Zn 120.9(3) . . ?
N6X C56X C57X 120.0 . . ?
C58X C57X C56X 120.0 . . ?
C57X C58X C59X 120.0 . . ?
C60X C59X C58X 120.0 . . ?
C59X C60X N6X 120.0 . . ?
C63 C62 C61 97.7(15) . . ?
C64 C63 C62 102.9(18) . . ?
C63 C64 C65 101.3(19) . . ?
C67 C66 C71 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C66 120.0 . . ?
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
Zn N1 2.066(3) . ?
Zn N3 2.066(3) . ?
Zn N6X 2.074(5) . ?
Zn N2 2.082(3) . ?
Zn N4 2.085(3) . ?
Zn N6 2.150(4) . ?
N1 C2 1.367(4) . ?
N1 C5 1.388(4) . ?
N2 C7 1.366(4) . ?
N2 C10 1.368(5) . ?
N3 C12 1.375(5) . ?
N3 C15 1.384(4) . ?
N4 C20 1.366(4) . ?
N4 C17 1.380(4) . ?
C1 C20 1.411(5) . ?
C1 C2 1.417(5) . ?
C1 C21 1.470(5) . ?
C2 C3 1.440(5) . ?
C3 C4 1.349(5) . ?
C4 C5 1.458(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.400(5) . ?
C6 C28 1.503(4) . ?
C7 C8 1.447(5) . ?
C8 C9 1.355(6) . ?
C9 C10 1.446(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.417(6) . ?
C13 C14 1.364(6) . ?
C14 C15 1.447(5) . ?
C15 C16 1.417(5) . ?
C16 C17 1.394(5) . ?
C16 C42 1.500(5) . ?
C17 C18 1.445(5) . ?
C18 C19 1.364(6) . ?
C19 C20 1.455(5) . ?
C21 N5 1.245(6) . ?
C21 N5X 1.252(9) . ?
N5 C22 1.432(6) . ?
C22 C23 1.390 . ?
C22 C27 1.390 . ?
C23 C24 1.390 . ?
C24 C25 1.390 . ?
C25 C26 1.390 . ?
C26 C27 1.390 . ?
N5X C22X 1.384(8) . ?
C22X C23X 1.390 . ?
C22X C27X 1.390 . ?
C23X C24X 1.390 . ?
C24X C25X 1.390 . ?
C25X C26X 1.390 . ?
C26X C27X 1.390 . ?
C28 C33 1.386(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.390(6) . ?
C30 C34 1.530(6) . ?
C31 C32 1.383(6) . ?
C32 C33 1.414(5) . ?
C32 C38 1.528(6) . ?
C34 C35 1.455(8) . ?
C34 C36 1.458(9) . ?
C34 C37 1.472(10) . ?
C38 C40 1.484(8) . ?
C38 C39 1.524(9) . ?
C38 C41 1.583(9) . ?
C42 C43 1.390(6) . ?
C42 C47 1.407(6) . ?
C43 C44 1.402(6) . ?
C44 C45 1.360(8) . ?
C44 C48 1.516(8) . ?
C45 C46 1.408(8) . ?
C46 C47 1.389(5) . ?
C46 C52 1.533(7) . ?
C48 C50 1.407(11) . ?
C48 C49 1.549(11) . ?
C48 C51 1.571(14) . ?
C52 C53 1.501(10) . ?
C52 C55 1.527(12) . ?
C52 C54 1.532(10) . ?
N6 C56 1.390 . ?
N6 C60 1.390 . ?
C56 C57 1.390 . ?
C57 C58 1.390 . ?
C58 C59 1.390 . ?
C59 C60 1.390 . ?
N6X C56X 1.390 . ?
N6X C60X 1.390 . ?
C56X C57X 1.390 . ?
C57X C58X 1.390 . ?
C58X C59X 1.390 . ?
C59X C60X 1.390 . ?
C61 C62 1.463(18) . ?
C62 C63 1.444(17) . ?
C63 C64 1.43(2) . ?
C64 C65 1.44(2) . ?
C66 C67 1.390 . ?
C66 C71 1.390 . ?
C67 C68 1.390 . ?
C68 C69 1.390 . ?
C69 C70 1.390 . ?
C70 C71 1.390 . ?
