#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:16:19 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225791.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_7225791
loop_
_publ_author_name
'Hall, Gregory S.'
'Angeles, Melissa J.'
'Hicks, Jamie'
'Turner, David R.'
_publ_section_title
;
 Centric and acentric networks using low-symmetry heterotopic
 carboxylate/pyridyl ligands
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6614
_journal_paper_doi               10.1039/C6CE01000H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
C28 H24 N6 O4 Zn, 2(C3 H7 N O)
;
_chemical_formula_sum            'C34 H38 N8 O6 Zn'
_chemical_formula_weight         720.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.8520(10)
_cell_angle_beta                 87.3960(10)
_cell_angle_gamma                72.5180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0203(4)
_cell_length_b                   11.3836(4)
_cell_length_c                   15.9371(5)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.39
_cell_volume                     1720.39(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20475
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         2.499
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             7924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01000h2.cif
_cod_data_source_block           1Zn-2DMF
_cod_depositor_comments
'Adding full bibliography for 7225789--7225801.cif.'
_cod_database_code               7225791
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.927
_solvent_exptl_crystal_recrystallization_method DMF
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72958(2) 0.35482(2) 0.80850(2) 0.01943(8) Uani 1 1 d . . . . .
O1 O 1.18885(15) 0.60230(13) 0.31653(9) 0.0285(3) Uani 1 1 d . . . . .
O2 O 1.14685(14) 0.79605(13) 0.26095(8) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.61299(14) 0.24639(13) 0.89283(9) 0.0260(3) Uani 1 1 d . . . . .
O4 O 0.53534(14) 0.34554(13) 0.76900(9) 0.0262(3) Uani 1 1 d . . . . .
O5 O 0.6465(2) 1.15517(15) 0.54243(11) 0.0472(5) Uani 1 1 d . . . . .
O6 O 0.2705(4) -0.4316(3) 0.8897(2) 0.0463(11) Uani 0.521(4) 1 d . . P A 1
O6A O 0.0119(4) -0.3660(4) 0.7987(3) 0.0564(14) Uani 0.479(4) 1 d . . P A 2
N1 N 0.66239(17) 0.54157(15) 0.82998(10) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.75071(18) 0.80792(15) 0.65989(10) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.77652(19) 0.88853(15) 0.59555(11) 0.0265(4) Uani 1 1 d D . . . .
H3N H 0.734(2) 0.9687(4) 0.5865(14) 0.040 Uiso 1 1 d D U . . .
N4 N 0.11549(17) -0.31928(15) 1.10016(10) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.09460(17) -0.05459(15) 0.90065(10) 0.0215(4) Uani 1 1 d . . . . .
N6 N 0.09591(17) 0.03981(16) 0.83974(10) 0.0232(4) Uani 1 1 d D . . . .
H6N H 0.0259(15) 0.0808(17) 0.8060(11) 0.035 Uiso 1 1 d D U . . .
N7 N 0.4691(2) 1.33383(19) 0.53405(12) 0.0392(5) Uani 1 1 d . . . . .
N8 N 0.1899(16) -0.3242(13) 0.7640(8) 0.0271(17) Uani 0.521(4) 1 d . . P A 1
N8A N 0.196(2) -0.2990(14) 0.7455(10) 0.036(3) Uani 0.479(4) 1 d . . P A 2
C1 C 0.6058(2) 0.57307(19) 0.90543(13) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.5989 0.5095 0.9485 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5578(2) 0.69473(19) 0.92183(13) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.5167 0.7148 0.9751 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5702(2) 0.78737(19) 0.85968(12) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.5364 0.8718 0.8698 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63235(19) 0.75659(17) 0.78210(11) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.6755(2) 0.63077(18) 0.77090(12) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.7165 0.6078 0.7182 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6531(2) 0.84990(18) 0.71376(12) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.5642(2) 0.98251(19) 0.70916(14) 0.0336(5) Uani 1 1 d . . . . .
H7A H 0.6219 1.0346 0.7206 0.050 Uiso 1 1 calc R U . . .
H7B H 0.4887 0.9901 0.7513 0.050 Uiso 1 1 calc R U . . .
H7C H 0.5241 1.0095 0.6525 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8688(2) 0.84243(18) 0.53116(12) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.8928(2) 0.92687(19) 0.46551(13) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.8480 1.0131 0.4662 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9813(2) 0.88533(19) 0.39965(13) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.9983 0.9437 0.3557 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0463(2) 0.75914(18) 0.39626(12) 0.0208(4) Uani 1 1 d . . . . .
C12 C 1.0228(2) 0.67536(19) 0.46246(12) 0.0238(4) Uani 1 1 d . . . . .
H12 H 1.0670 0.5891 0.4614 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9359(2) 0.71581(19) 0.52988(13) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.9221 0.6577 0.5750 0.031 Uiso 1 1 calc R U . . .
C14 C 1.1325(2) 0.71626(19) 0.32144(12) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.0267(2) -0.38864(18) 1.10520(13) 0.0253(5) Uani 1 1 d . . . . .
H15 H 0.0352 -0.4523 1.1510 0.030 Uiso 1 1 calc R U . . .
C16 C -0.0753(2) -0.37037(19) 1.04646(13) 0.0269(5) Uani 1 1 d . . . . .
H16 H -0.1359 -0.4211 1.0514 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0892(2) -0.27712(18) 0.97981(13) 0.0238(4) Uani 1 1 d . . . . .
H17 H -0.1592 -0.2637 0.9384 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0002(2) -0.20287(18) 0.97365(12) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.1009(2) -0.22894(18) 1.03636(12) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.1627 -0.1795 1.0334 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0095(2) -0.10000(18) 0.90525(12) 0.0220(4) Uani 1 1 d . . . . .
C21 C -0.1353(2) -0.0552(2) 0.84925(14) 0.0331(5) Uani 1 1 d . . . . .
H21A H -0.1565 0.0344 0.8332 0.050 Uiso 1 1 calc R U . . .
H21B H -0.2156 -0.0730 0.8797 0.050 Uiso 1 1 calc R U . . .
H21C H -0.1161 -0.0978 0.7983 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2006(2) 0.09609(18) 0.84214(12) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.30084(19) 0.06204(17) 0.90551(12) 0.0190(4) Uani 1 1 d . . . . .
H23 H 0.2992 -0.0018 0.9496 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4034(2) 0.12198(17) 0.90390(12) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.4712 0.0988 0.9475 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4087(2) 0.21514(17) 0.83967(12) 0.0189(4) Uani 1 1 d . . . . .
C26 C 0.3082(2) 0.24800(18) 0.77670(13) 0.0237(4) Uani 1 1 d . . . . .
H26 H 0.3104 0.3115 0.7324 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2055(2) 0.19020(19) 0.77727(13) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.1378 0.2141 0.7337 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5247(2) 0.27258(18) 0.83435(12) 0.0210(4) Uani 1 1 d . . . . .
C29 C 0.5757(2) 1.2481(2) 0.57230(14) 0.0320(5) Uani 1 1 d . . . . .
H29 H 0.5990 1.2596 0.6272 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4249(4) 1.3224(3) 0.4504(2) 0.0819(11) Uani 1 1 d . . . . .
H30A H 0.4890 1.2485 0.4292 0.123 Uiso 1 1 calc R U . . .
H30B H 0.4261 1.3961 0.4118 0.123 Uiso 1 1 calc R U . . .
H30C H 0.3299 1.3147 0.4540 0.123 Uiso 1 1 calc R U . . .
C31 C 0.3823(3) 1.4378(2) 0.57415(17) 0.0512(7) Uani 1 1 d . . . . .
H31A H 0.2879 1.4298 0.5829 0.077 Uiso 1 1 calc R U . . .
H31B H 0.3778 1.5151 0.5379 0.077 Uiso 1 1 calc R U . . .
H31C H 0.4225 1.4392 0.6288 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2645(12) -0.3466(13) 0.8356(9) 0.0403(19) Uani 0.521(4) 1 d . . P A 1
H32 H 0.3160 -0.2913 0.8439 0.048 Uiso 0.521(4) 1 calc R U P A 1
C32A C 0.0661(6) -0.3115(5) 0.7451(3) 0.0368(14) Uani 0.479(4) 1 d . . P A 2
H32A H 0.0112 -0.2724 0.6966 0.044 Uiso 0.479(4) 1 calc R U P A 2
C33 C 0.1229(7) -0.4093(5) 0.7395(4) 0.0593(18) Uani 0.521(4) 1 d . . P A 1
H33A H 0.0213 -0.3752 0.7462 0.089 Uiso 0.521(4) 1 calc R U P A 1
H33B H 0.1558 -0.4886 0.7754 0.089 Uiso 0.521(4) 1 calc R U P A 1
H33C H 0.1456 -0.4223 0.6803 0.089 Uiso 0.521(4) 1 calc R U P A 1
C33A C 0.2510(11) -0.2288(11) 0.6849(8) 0.109(5) Uani 0.479(4) 1 d . . P A 2
H33D H 0.3414 -0.2797 0.6651 0.163 Uiso 0.479(4) 1 calc R U P A 2
H33E H 0.2640 -0.1581 0.7092 0.163 Uiso 0.479(4) 1 calc R U P A 2
H33F H 0.1864 -0.1985 0.6372 0.163 Uiso 0.479(4) 1 calc R U P A 2
C34 C 0.1792(9) -0.2132(7) 0.7034(5) 0.066(2) Uani 0.521(4) 1 d . . P A 1
H34A H 0.2309 -0.1626 0.7249 0.100 Uiso 0.521(4) 1 calc R U P A 1
H34B H 0.0807 -0.1646 0.6963 0.100 Uiso 0.521(4) 1 calc R U P A 1
H34C H 0.2191 -0.2383 0.6488 0.100 Uiso 0.521(4) 1 calc R U P A 1
C34A C 0.271(2) -0.362(2) 0.8197(14) 0.106(8) Uani 0.479(4) 1 d . . P A 2
H34D H 0.2246 -0.4202 0.8483 0.159 Uiso 0.479(4) 1 calc R U P A 2
H34E H 0.2742 -0.3013 0.8577 0.159 Uiso 0.479(4) 1 calc R U P A 2
H34F H 0.3671 -0.4073 0.8042 0.159 Uiso 0.479(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Zn1 N1 89.82(6) 2_657 .
N4 Zn1 O4 151.30(6) 2_657 .
N1 Zn1 O4 96.93(6) . .
N4 Zn1 O1 110.58(6) 2_657 2_766
N1 Zn1 O1 92.57(6) . 2_766
O4 Zn1 O1 97.00(6) . 2_766
N4 Zn1 O2 92.47(6) 2_657 2_766
N1 Zn1 O2 151.84(6) . 2_766
O4 Zn1 O2 94.42(5) . 2_766
O1 Zn1 O2 60.44(5) 2_766 2_766
N4 Zn1 O3 90.80(6) 2_657 .
N1 Zn1 O3 110.35(6) . .
O4 Zn1 O3 60.68(5) . .
O1 Zn1 O3 148.93(5) 2_766 .
O2 Zn1 O3 97.68(5) 2_766 .
N4 Zn1 C28 121.02(7) 2_657 .
N1 Zn1 C28 107.39(6) . .
O4 Zn1 C28 30.54(6) . .
O1 Zn1 C28 123.88(6) 2_766 .
O2 Zn1 C28 95.38(6) 2_766 .
O3 Zn1 C28 30.22(6) . .
N4 Zn1 C14 102.99(6) 2_657 2_766
N1 Zn1 C14 122.19(6) . 2_766
O4 Zn1 C14 96.90(6) . 2_766
O1 Zn1 C14 30.05(6) 2_766 2_766
O2 Zn1 C14 30.40(6) 2_766 2_766
O3 Zn1 C14 125.25(6) . 2_766
C28 Zn1 C14 112.47(6) . 2_766
C14 O1 Zn1 90.25(12) . 2_766
C14 O2 Zn1 89.36(12) . 2_766
C28 O3 Zn1 86.43(11) . .
C28 O4 Zn1 91.94(12) . .
C5 N1 C1 118.68(17) . .
C5 N1 Zn1 121.42(12) . .
C1 N1 Zn1 119.90(14) . .
C6 N2 N3 118.42(17) . .
N2 N3 C8 119.06(16) . .
N2 N3 H3N 126.7(16) . .
C8 N3 H3N 113.9(16) . .
C19 N4 C15 118.33(17) . .
C19 N4 Zn1 121.80(13) . 2_657
C15 N4 Zn1 119.87(14) . 2_657
C20 N5 N6 119.39(17) . .
N5 N6 C22 118.09(16) . .
N5 N6 H6N 125.4(15) . .
C22 N6 H6N 114.8(15) . .
C29 N7 C31 123.0(2) . .
C29 N7 C30 121.1(2) . .
C31 N7 C30 115.7(2) . .
C32 N8 C33 122.6(10) . .
C32 N8 C34 121.6(12) . .
C33 N8 C34 115.7(11) . .
C32A N8A C33A 125.6(14) . .
C32A N8A C34A 112.2(11) . .
C33A N8A C34A 122.1(17) . .
N1 C1 C2 121.91(19) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.13(18) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 119.90(18) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.1 . .
C3 C4 C5 116.72(18) . .
C3 C4 C6 123.00(17) . .
C5 C4 C6 120.28(16) . .
N1 C5 C4 123.61(17) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C4 115.06(17) . .
N2 C6 C7 124.03(18) . .
C4 C6 C7 120.91(17) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 C9 117.99(18) . .
N3 C8 C13 122.50(18) . .
C9 C8 C13 119.51(18) . .
C10 C9 C8 120.03(19) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 121.22(19) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 118.41(18) . .
C12 C11 C14 121.39(18) . .
C10 C11 C14 120.13(18) . .
C13 C12 C11 121.05(19) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C8 119.75(19) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
O1 C14 O2 119.95(18) . .
O1 C14 C11 120.82(18) . .
O2 C14 C11 119.22(18) . .
O1 C14 Zn1 59.71(10) . 2_766
O2 C14 Zn1 60.25(10) . 2_766
C11 C14 Zn1 177.89(14) . 2_766
N4 C15 C16 122.21(19) . .
N4 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C17 119.24(18) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C18 119.75(19) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 116.74(19) . .
C19 C18 C20 120.23(17) . .
C17 C18 C20 123.03(18) . .
N4 C19 C18 123.72(17) . .
N4 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
N5 C20 C18 114.87(18) . .
N5 C20 C21 125.41(19) . .
C18 C20 C21 119.71(17) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N6 C22 C23 122.69(18) . .
N6 C22 C27 118.15(18) . .
C23 C22 C27 119.16(17) . .
C24 C23 C22 119.74(18) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 121.24(18) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 118.43(17) . .
C24 C25 C28 121.19(18) . .
C26 C25 C28 120.23(18) . .
C27 C26 C25 121.26(18) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C22 120.17(19) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
O3 C28 O4 120.63(18) . .
O3 C28 C25 120.36(18) . .
O4 C28 C25 118.98(18) . .
O3 C28 Zn1 63.35(10) . .
O4 C28 Zn1 57.52(10) . .
C25 C28 Zn1 172.48(13) . .
O5 C29 N7 125.0(2) . .
O5 C29 H29 117.5 . .
N7 C29 H29 117.5 . .
N7 C30 H30A 109.5 . .
N7 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N7 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N7 C31 H31A 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O6 C32 N8 124.6(12) . .
O6 C32 H32 117.7 . .
N8 C32 H32 117.7 . .
O6A C32A N8A 127.6(7) . .
O6A C32A H32A 116.2 . .
N8A C32A H32A 116.2 . .
N8 C33 H33A 109.5 . .
N8 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N8 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8A C33A H33D 109.5 . .
N8A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
N8A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
N8 C34 H34A 109.5 . .
N8 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N8 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N8A C34A H34D 109.5 . .
N8A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
N8A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.0914(17) 2_657
Zn1 N1 2.0953(16) .
Zn1 O4 2.1088(14) .
Zn1 O1 2.1740(14) 2_766
Zn1 O2 2.1860(14) 2_766
Zn1 O3 2.2373(14) .
Zn1 C28 2.4985(19) .
Zn1 C14 2.5178(19) 2_766
O1 C14 1.261(2) .
O1 Zn1 2.1741(14) 2_766
O2 C14 1.274(2) .
O2 Zn1 2.1860(14) 2_766
O3 C28 1.260(2) .
O4 C28 1.270(2) .
O5 C29 1.222(3) .
O6 C32 1.202(14) .
O6A C32A 1.199(6) .
N1 C5 1.329(2) .
N1 C1 1.349(2) .
N2 C6 1.291(2) .
N2 N3 1.358(2) .
N3 C8 1.393(2) .
N3 H3N 0.8800(10) .
N4 C19 1.333(2) .
N4 C15 1.350(2) .
N4 Zn1 2.0914(17) 2_657
N5 C20 1.291(2) .
N5 N6 1.358(2) .
N6 C22 1.388(2) .
N6 H6N 0.8799(10) .
N7 C29 1.323(3) .
N7 C31 1.444(3) .
N7 C30 1.456(3) .
N8 C32 1.35(2) .
N8 C33 1.431(15) .
N8 C34 1.472(10) .
N8A C32A 1.356(17) .
N8A C33A 1.376(11) .
N8A C34A 1.42(2) .
C1 C2 1.377(3) .
C1 H1 0.9500 .
C2 C3 1.384(3) .
C2 H2 0.9500 .
C3 C4 1.395(3) .
C3 H3 0.9500 .
C4 C5 1.398(3) .
C4 C6 1.477(3) .
C5 H5 0.9500 .
C6 C7 1.499(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.393(3) .
C8 C13 1.398(3) .
C9 C10 1.378(3) .
C9 H9 0.9500 .
C10 C11 1.395(3) .
C10 H10 0.9500 .
C11 C12 1.393(3) .
C11 C14 1.484(3) .
C12 C13 1.386(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 Zn1 2.5178(19) 2_766
C15 C16 1.369(3) .
C15 H15 0.9500 .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 C18 1.397(3) .
C17 H17 0.9500 .
C18 C19 1.394(3) .
C18 C20 1.481(3) .
C19 H19 0.9500 .
C20 C21 1.500(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.393(3) .
C22 C27 1.404(3) .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 C25 1.391(3) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 C28 1.490(3) .
C26 C27 1.377(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32 0.9500 .
C32A H32A 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O5 0.8800(10) 2.082(5) 2.952(2) 170(2) .
N6 H6N O2 0.8799(10) 2.107(4) 2.977(2) 170(2) 2_666
