#------------------------------------------------------------------------------
#$Date: 2017-04-28 05:35:05 +0300 (Fri, 28 Apr 2017) $
#$Revision: 195840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042832.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_7042832
loop_
_publ_author_name
'Barry, Dawn'
'Hawes, Chris Samuel'
'Byrne, Joseph Peter'
'la Cour Poulsen, Bjørn'
'Ruether, Manuel'
'O'Brien, John E'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 A folded [2× 2] metallo-supramolecular grid from a bis-tridentate
 (1,2,3-triazol-4-yl)-picolinamide (tzpa) ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01533J
_journal_year                    2017
_chemical_formula_moiety         'C168 H144 N40 O24 Zn4, 8(Cl O4), 8(C2 H3 N)'
_chemical_formula_sum            'C184 H168 Cl8 N48 O56 Zn4'
_chemical_formula_weight         4492.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8871(8)
_cell_length_b                   24.8871(8)
_cell_length_c                   34.3819(14)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      2.19
_cell_volume                     21295.0(13)
_computing_cell_refinement       'SAINT V8.35A (2016)'
_computing_data_reduction        'SAINT V8.35A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            84206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.513
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0894 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.8195. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             9248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0477
_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)+(0.0904P)²+28.8792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7952
_reflns_number_total             9768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01533j2.cif
_cod_data_source_block           Zn4-1-48ClO4
_cod_original_cell_volume        21295.0(16)
_cod_database_code               7042832
_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_max   0.861
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O12(0.5) O13(0.5) O14(0.5) O15(0.5) O16(0.5) O17(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B), C25(H25A,H25B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), N5(H5), C5(H5A), N6(H6), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
  C15(H15), C20(H20), C21(H21), C22(H22), C24(H24), C28(H28), C29(H29),
 C30(H30), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03325(2) 0.08947(2) 0.75689(2) 0.03018(12) Uani 1 1 d . . . .
C1 C 0.85163(17) 0.45702(15) 0.89664(12) 0.0617(10) Uani 1 1 d . . . .
H1A H 0.8752 0.4820 0.8827 0.093 Uiso 1 1 calc GR . . .
H1B H 0.8547 0.4633 0.9247 0.093 Uiso 1 1 calc GR . . .
H1C H 0.8144 0.4627 0.8884 0.093 Uiso 1 1 calc GR . . .
N1 N 0.93681(9) 0.12978(10) 0.85562(7) 0.0349(5) Uani 1 1 d . . . .
O1 O 0.80228(10) 0.37356(11) 0.92817(9) 0.0657(7) Uani 1 1 d . . . .
O2 O 0.86747(10) 0.40209(10) 0.88790(7) 0.0520(6) Uani 1 1 d . . . .
C2 C 0.83966(13) 0.36448(15) 0.90673(10) 0.0482(8) Uani 1 1 d . . . .
N2 N 0.98633(10) 0.12972(10) 0.84004(7) 0.0363(5) Uani 1 1 d . . . .
N3 N 0.98115(9) 0.10809(9) 0.80558(6) 0.0317(5) Uani 1 1 d . . . .
C3 C 0.86146(12) 0.30935(13) 0.90041(10) 0.0438(7) Uani 1 1 d . . . .
O3 O 1.04499(7) 0.06793(8) 0.69738(5) 0.0331(4) Uani 1 1 d . . . .
C4 C 0.90203(13) 0.29866(13) 0.87381(9) 0.0435(7) Uani 1 1 d . . . .
H4 H 0.9156 0.3265 0.8577 0.052 Uiso 1 1 calc R . . .
N4 N 0.95675(9) 0.06902(9) 0.73714(6) 0.0292(5) Uani 1 1 d . . . .
O4 O 0.92309(7) 0.19675(7) 0.50359(6) 0.0337(4) Uani 1 1 d . . . .
N5 N 1.00564(9) 0.03643(9) 0.64300(7) 0.0335(5) Uani 1 1 d . . . .
H5 H 0.9761 0.0242 0.6321 0.040 Uiso 1 1 calc R . . .
O5 O 0.47318(11) 0.05138(12) 0.56198(8) 0.0615(7) Uani 1 1 d . . . .
C5 C 0.92260(13) 0.24711(13) 0.87097(9) 0.0436(7) Uani 1 1 d . . . .
H5A H 0.9501 0.2395 0.8526 0.052 Uiso 1 1 calc R . . .
C6 C 0.90334(12) 0.20645(13) 0.89478(9) 0.0385(6) Uani 1 1 d . . . .
O6 O 0.43597(10) 0.03236(10) 0.50456(7) 0.0532(6) Uani 1 1 d . . . .
N6 N 0.98658(9) 0.13362(10) 0.49252(7) 0.0347(5) Uani 1 1 d . . . .
H6 H 0.9930 0.1008 0.4842 0.042 Uiso 1 1 calc R . . .
C7 C 0.86198(12) 0.21717(14) 0.92059(9) 0.0447(7) Uani 1 1 d . . . .
H7 H 0.8479 0.1893 0.9365 0.054 Uiso 1 1 calc R . . .
N7 N 0.84669(9) 0.13849(9) 0.47327(6) 0.0299(5) Uani 1 1 d . . . .
C8 C 0.84131(13) 0.26837(14) 0.92319(10) 0.0483(8) Uani 1 1 d . . . .
H8 H 0.8129 0.2756 0.9409 0.058 Uiso 1 1 calc R . . .
N8 N 0.75720(9) 0.19544(9) 0.47241(7) 0.0340(5) Uani 1 1 d . . . .
N9 N 0.70977(10) 0.21807(10) 0.46974(8) 0.0397(5) Uani 1 1 d . . . .
C9 C 0.92846(13) 0.15146(13) 0.89490(8) 0.0412(7) Uani 1 1 d . . . .
H9A H 0.9635 0.1533 0.9085 0.049 Uiso 1 1 calc R . . .
H9B H 0.9051 0.1266 0.9097 0.049 Uiso 1 1 calc R . . .
C10 C 0.90012(12) 0.10874(11) 0.83135(8) 0.0343(6) Uani 1 1 d . . . .
H10 H 0.8626 0.1048 0.8356 0.041 Uiso 1 1 calc R . . .
N10 N 0.67723(10) 0.18065(11) 0.45441(8) 0.0435(6) Uani 1 1 d . . . .
C11 C 0.92871(10) 0.09441(10) 0.79923(8) 0.0298(5) Uani 1 1 d . . . .
C12 C 0.91519(11) 0.06965(10) 0.76180(8) 0.0298(5) Uani 1 1 d . . . .
C13 C 0.86568(11) 0.04798(11) 0.75151(8) 0.0350(6) Uani 1 1 d . . . .
H13 H 0.8362 0.0486 0.7691 0.042 Uiso 1 1 calc R . . .
C14 C 0.86074(12) 0.02564(12) 0.71504(9) 0.0388(6) Uani 1 1 d . . . .
H14 H 0.8275 0.0100 0.7074 0.047 Uiso 1 1 calc R . . .
C15 C 0.90397(12) 0.02565(12) 0.68912(9) 0.0372(6) Uani 1 1 d . . . .
H15 H 0.9005 0.0109 0.6637 0.045 Uiso 1 1 calc R . . .
C16 C 0.95170(11) 0.04770(10) 0.70155(8) 0.0313(5) Uani 1 1 d . . . .
C17 C 1.00446(11) 0.05131(10) 0.67972(8) 0.0319(6) Uani 1 1 d . . . .
C18 C 1.05519(12) 0.03972(11) 0.61977(8) 0.0353(6) Uani 1 1 d . . . .
H18A H 1.0540 0.0124 0.5988 0.042 Uiso 1 1 calc R . . .
H18B H 1.0865 0.0316 0.6366 0.042 Uiso 1 1 calc R . . .
C19 C 1.06211(10) 0.09488(11) 0.60195(8) 0.0331(6) Uani 1 1 d . . . .
C20 C 1.08209(11) 0.13735(12) 0.62416(8) 0.0359(6) Uani 1 1 d . . . .
H20 H 1.0949 0.1310 0.6498 0.043 Uiso 1 1 calc R . . .
C21 C 1.08311(12) 0.18879(12) 0.60870(9) 0.0386(6) Uani 1 1 d . . . .
H21 H 1.0962 0.2178 0.6240 0.046 Uiso 1 1 calc R . . .
C22 C 1.06520(11) 0.19833(12) 0.57107(9) 0.0364(6) Uani 1 1 d . . . .
H22 H 1.0652 0.2339 0.5610 0.044 Uiso 1 1 calc R . . .
C23 C 1.04724(10) 0.15611(12) 0.54812(8) 0.0335(6) Uani 1 1 d . . . .
C24 C 1.04554(11) 0.10443(11) 0.56391(8) 0.0333(6) Uani 1 1 d . . . .
H24 H 1.0329 0.0754 0.5485 0.040 Uiso 1 1 calc R . . .
C25 C 1.03188(11) 0.16600(13) 0.50618(9) 0.0387(6) Uani 1 1 d . . . .
H25A H 1.0228 0.2045 0.5030 0.046 Uiso 1 1 calc R . . .
H25B H 1.0634 0.1584 0.4895 0.046 Uiso 1 1 calc R . . .
C26 C 0.93672(11) 0.15115(11) 0.49204(7) 0.0309(5) Uani 1 1 d . . . .
C27 C 0.89429(11) 0.11391(11) 0.47620(8) 0.0310(5) Uani 1 1 d . . . .
C28 C 0.90062(12) 0.06050(12) 0.46592(9) 0.0382(6) Uani 1 1 d . . . .
H28 H 0.9344 0.0432 0.4688 0.046 Uiso 1 1 calc R . . .
C29 C 0.85667(13) 0.03290(12) 0.45140(9) 0.0410(7) Uani 1 1 d . . . .
H29 H 0.8602 -0.0036 0.4438 0.049 Uiso 1 1 calc R . . .
C30 C 0.80750(12) 0.05875(12) 0.44791(9) 0.0393(6) Uani 1 1 d . . . .
H30 H 0.7770 0.0405 0.4379 0.047 Uiso 1 1 calc R . . .
C31 C 0.80408(11) 0.11182(11) 0.45945(8) 0.0338(6) Uani 1 1 d . . . .
C32 C 0.75491(11) 0.14417(12) 0.45910(8) 0.0359(6) Uani 1 1 d . . . .
C33 C 0.70336(12) 0.13459(12) 0.44741(10) 0.0428(7) Uani 1 1 d . . . .
H33 H 0.6892 0.1024 0.4367 0.051 Uiso 1 1 calc R . . .
C34 C 0.62099(12) 0.19349(14) 0.44548(11) 0.0495(8) Uani 1 1 d . . . .
H34A H 0.6152 0.1909 0.4171 0.059 Uiso 1 1 calc R . . .
H34B H 0.6132 0.2309 0.4536 0.059 Uiso 1 1 calc R . . .
C35 C 0.58311(13) 0.15570(13) 0.46609(11) 0.0476(8) Uani 1 1 d . . . .
C36 C 0.54064(13) 0.13272(15) 0.44623(11) 0.0496(8) Uani 1 1 d . . . .
H36 H 0.5360 0.1396 0.4193 0.060 Uiso 1 1 calc R . . .
C37 C 0.50469(13) 0.09954(15) 0.46578(11) 0.0515(8) Uani 1 1 d . . . .
H37 H 0.4756 0.0838 0.4520 0.062 Uiso 1 1 calc R . . .
C38 C 0.51088(13) 0.08931(13) 0.50503(10) 0.0469(7) Uani 1 1 d . . . .
C39 C 0.55415(14) 0.11197(14) 0.52498(11) 0.0498(8) Uani 1 1 d . . . .
H39 H 0.5589 0.1050 0.5519 0.060 Uiso 1 1 calc R . . .
C40 C 0.58998(14) 0.14450(15) 0.50538(11) 0.0531(8) Uani 1 1 d . . . .
H40 H 0.6197 0.1594 0.5189 0.064 Uiso 1 1 calc R . . .
C41 C 0.47243(13) 0.05598(14) 0.52736(10) 0.0479(8) Uani 1 1 d . . . .
C42 C 0.39384(15) 0.00351(16) 0.52496(13) 0.0592(9) Uani 1 1 d . . . .
H42A H 0.3690 -0.0123 0.5060 0.089 Uiso 1 1 calc GR . . .
H42B H 0.3742 0.0284 0.5419 0.089 Uiso 1 1 calc GR . . .
H42C H 0.4099 -0.0251 0.5407 0.089 Uiso 1 1 calc GR . . .
Cl2 Cl 0.72983(3) 0.31595(3) 0.69285(2) 0.03953(17) Uani 1 1 d . . . .
O11 O 0.70795(10) 0.35825(11) 0.71517(8) 0.0598(7) Uani 1 1 d . . . .
O12 O 0.7857(2) 0.3126(3) 0.70176(17) 0.0565(14) Uani 0.5 1 d . P A 1
O13 O 0.7362(2) 0.27442(19) 0.72405(15) 0.0576(13) Uani 0.5 1 d . P A 2
O14 O 0.7047(2) 0.2659(2) 0.69144(18) 0.0640(15) Uani 0.5 1 d . P A 1
O15 O 0.6899(4) 0.2940(3) 0.6689(3) 0.133(4) Uani 0.5 1 d . P A 2
O16 O 0.72763(19) 0.33784(19) 0.65279(13) 0.0469(10) Uani 0.5 1 d . P A 1
O17 O 0.7789(4) 0.3210(3) 0.6765(3) 0.100(3) Uani 0.5 1 d . P A 2
Cl1 Cl 0.77503(3) -0.04819(3) 0.63494(2) 0.04067(17) Uani 1 1 d . . . .
O7 O 0.77307(9) -0.05954(10) 0.59407(7) 0.0502(5) Uani 1 1 d . . . .
O8 O 0.78128(9) 0.00887(9) 0.64094(7) 0.0481(5) Uani 1 1 d . . . .
O9 O 0.81996(9) -0.07572(9) 0.65236(7) 0.0468(5) Uani 1 1 d . . . .
O10 O 0.72585(10) -0.06536(10) 0.65273(8) 0.0558(6) Uani 1 1 d . . . .
N11 N 0.73148(13) 0.00436(14) 0.51436(10) 0.0587(8) Uani 1 1 d . . . .
C43 C 0.80006(14) 0.06178(13) 0.55361(10) 0.0484(7) Uani 1 1 d . . . .
H43A H 0.7986 0.0518 0.5812 0.073 Uiso 1 1 calc GR . . .
H43B H 0.7915 0.1000 0.5508 0.073 Uiso 1 1 calc GR . . .
H43C H 0.8362 0.0549 0.5435 0.073 Uiso 1 1 calc GR . . .
C44 C 0.76128(14) 0.02996(13) 0.53191(11) 0.0478(7) Uani 1 1 d . . . .
N12 N 0.70311(19) -0.29353(16) 0.63031(12) 0.0805(11) Uani 1 1 d . . . .
C45 C 0.7330(2) -0.19614(18) 0.61494(13) 0.0719(11) Uani 1 1 d . . . .
H45A H 0.7686 -0.1895 0.6260 0.108 Uiso 1 1 calc GR . . .
H45B H 0.7071 -0.1708 0.6262 0.108 Uiso 1 1 calc GR . . .
H45C H 0.7343 -0.1913 0.5867 0.108 Uiso 1 1 calc GR . . .
C46 C 0.71668(18) -0.25014(18) 0.62370(12) 0.0633(10) Uani 1 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N3 Zn1 O4 93.47(8) . 12_757
N3 Zn1 N8 95.28(9) . 12_757
O3 Zn1 N3 151.12(8) . .
O3 Zn1 O4 92.87(7) . 12_757
O3 Zn1 N8 92.45(8) . 12_757
N4 Zn1 N3 75.97(9) . .
N4 Zn1 O3 75.61(8) . .
N4 Zn1 O4 112.93(8) . 12_757
N4 Zn1 N8 95.56(8) . 12_757
O4 Zn1 N8 151.45(8) 12_757 12_757
N7 Zn1 N3 106.83(9) 12_757 .
N7 Zn1 O3 102.04(8) 12_757 .
N7 Zn1 N4 170.83(9) 12_757 .
N7 Zn1 O4 75.87(8) 12_757 12_757
N7 Zn1 N8 75.58(9) 12_757 12_757
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
N2 N1 C9 119.8(2) . .
C10 N1 N2 112.0(2) . .
C10 N1 C9 128.2(2) . .
C2 O2 C1 114.8(3) . .
O1 C2 O2 124.4(3) . .
O1 C2 C3 122.8(4) . .
O2 C2 C3 112.8(3) . .
N3 N2 N1 105.7(2) . .
N2 N3 Zn1 136.78(18) . .
N2 N3 C11 110.0(2) . .
C11 N3 Zn1 113.25(17) . .
C4 C3 C2 122.5(3) . .
C8 C3 C2 117.7(3) . .
C8 C3 C4 119.8(3) . .
C17 O3 Zn1 116.04(17) . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.2 . .
C12 N4 Zn1 119.81(18) . .
C12 N4 C16 120.7(2) . .
C16 N4 Zn1 118.69(18) . .
C26 O4 Zn1 114.58(17) . 15_666
C17 N5 H5 119.2 . .
C17 N5 C18 121.6(2) . .
C18 N5 H5 119.2 . .
C4 C5 H5A 119.8 . .
C4 C5 C6 120.4(3) . .
C6 C5 H5A 119.8 . .
C5 C6 C9 121.4(3) . .
C7 C6 C5 119.6(3) . .
C7 C6 C9 118.8(3) . .
C41 O6 C42 115.2(3) . .
C25 N6 H6 118.4 . .
C26 N6 H6 118.4 . .
C26 N6 C25 123.3(2) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(3) . .
C8 C7 H7 120.1 . .
C27 N7 Zn1 118.82(18) . 15_666
C27 N7 C31 120.1(2) . .
C31 N7 Zn1 120.97(18) . 15_666
C3 C8 H8 119.6 . .
C7 C8 C3 120.7(3) . .
C7 C8 H8 119.6 . .
N9 N8 Zn1 138.27(19) . 15_666
N9 N8 C32 110.0(2) . .
C32 N8 Zn1 111.70(18) . 15_666
N8 N9 N10 105.8(2) . .
N1 C9 C6 113.0(2) . .
N1 C9 H9A 109.0 . .
N1 C9 H9B 109.0 . .
C6 C9 H9A 109.0 . .
C6 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N1 C10 H10 127.7 . .
N1 C10 C11 104.5(2) . .
C11 C10 H10 127.7 . .
N9 N10 C34 120.4(3) . .
C33 N10 N9 111.8(2) . .
C33 N10 C34 127.7(3) . .
N3 C11 C12 117.7(2) . .
C10 C11 N3 107.7(2) . .
C10 C11 C12 134.6(3) . .
N4 C12 C11 112.6(2) . .
N4 C12 C13 121.3(3) . .
C13 C12 C11 126.1(2) . .
C12 C13 H13 121.1 . .
C14 C13 C12 117.8(3) . .
C14 C13 H13 121.1 . .
C13 C14 H14 119.6 . .
C13 C14 C15 120.8(3) . .
C15 C14 H14 119.6 . .
C14 C15 H15 121.1 . .
C16 C15 C14 117.8(3) . .
C16 C15 H15 121.1 . .
N4 C16 C15 121.5(3) . .
N4 C16 C17 110.3(2) . .
C15 C16 C17 128.1(3) . .
O3 C17 N5 122.8(3) . .
O3 C17 C16 118.6(2) . .
N5 C17 C16 118.6(2) . .
N5 C18 H18A 109.3 . .
N5 C18 H18B 109.3 . .
N5 C18 C19 111.4(2) . .
H18A C18 H18B 108.0 . .
C19 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
C20 C19 C18 120.4(3) . .
C24 C19 C18 120.1(3) . .
C24 C19 C20 119.4(3) . .
C19 C20 H20 120.1 . .
C21 C20 C19 119.8(3) . .
C21 C20 H20 120.1 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.6(3) . .
C22 C21 H21 119.7 . .
C21 C22 H22 119.9 . .
C23 C22 C21 120.2(3) . .
C23 C22 H22 119.9 . .
C22 C23 C24 119.1(3) . .
C22 C23 C25 120.0(3) . .
C24 C23 C25 120.9(3) . .
C19 C24 C23 120.9(3) . .
C19 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
N6 C25 C23 114.3(2) . .
N6 C25 H25A 108.7 . .
N6 C25 H25B 108.7 . .
C23 C25 H25A 108.7 . .
C23 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
O4 C26 N6 123.6(3) . .
O4 C26 C27 118.9(2) . .
N6 C26 C27 117.5(2) . .
N7 C27 C26 111.5(2) . .
N7 C27 C28 121.4(3) . .
C28 C27 C26 127.1(3) . .
C27 C28 H28 120.7 . .
C27 C28 C29 118.6(3) . .
C29 C28 H28 120.7 . .
C28 C29 H29 120.1 . .
C28 C29 C30 119.9(3) . .
C30 C29 H29 120.1 . .
C29 C30 H30 120.9 . .
C31 C30 C29 118.2(3) . .
C31 C30 H30 120.9 . .
N7 C31 C30 121.8(3) . .
N7 C31 C32 113.1(2) . .
C30 C31 C32 125.1(3) . .
N8 C32 C31 118.6(2) . .
N8 C32 C33 107.7(3) . .
C33 C32 C31 133.7(3) . .
N10 C33 C32 104.7(3) . .
N10 C33 H33 127.7 . .
C32 C33 H33 127.7 . .
N10 C34 H34A 109.4 . .
N10 C34 H34B 109.4 . .
N10 C34 C35 111.2(3) . .
H34A C34 H34B 108.0 . .
C35 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C36 C35 C34 120.2(3) . .
C36 C35 C40 119.4(3) . .
C40 C35 C34 120.3(3) . .
C35 C36 H36 120.0 . .
C35 C36 C37 119.9(3) . .
C37 C36 H36 120.0 . .
C36 C37 H37 119.7 . .
C38 C37 C36 120.6(3) . .
C38 C37 H37 119.7 . .
C37 C38 C39 119.4(3) . .
C37 C38 C41 122.5(3) . .
C39 C38 C41 118.0(3) . .
C38 C39 H39 120.2 . .
C40 C39 C38 119.7(3) . .
C40 C39 H39 120.2 . .
C35 C40 H40 119.6 . .
C39 C40 C35 120.9(3) . .
C39 C40 H40 119.6 . .
O5 C41 O6 123.5(3) . .
O5 C41 C38 124.0(3) . .
O6 C41 C38 112.4(3) . .
O6 C42 H42A 109.5 . .
O6 C42 H42B 109.5 . .
O6 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O11 Cl2 O12 107.6(3) . .
O11 Cl2 O13 99.6(2) . .
O11 Cl2 O16 102.5(2) . .
O12 Cl2 O16 104.9(3) . .
O14 Cl2 O11 120.8(3) . .
O14 Cl2 O12 113.1(4) . .
O14 Cl2 O16 106.2(3) . .
O15 Cl2 O11 109.7(4) . .
O15 Cl2 O13 103.1(5) . .
O17 Cl2 O11 120.4(3) . .
O17 Cl2 O13 105.5(5) . .
O17 Cl2 O15 115.7(7) . .
O7 Cl1 O8 109.72(14) . .
O7 Cl1 O9 109.87(13) . .
O9 Cl1 O8 108.95(14) . .
O10 Cl1 O7 109.30(16) . .
O10 Cl1 O8 108.92(15) . .
O10 Cl1 O9 110.07(15) . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
N11 C44 C43 178.6(4) . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
N12 C46 C45 179.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.167(2) .
Zn1 O3 2.1354(19) .
Zn1 N4 2.084(2) .
Zn1 O4 2.1699(19) 12_757
Zn1 N7 2.072(2) 12_757
Zn1 N8 2.231(2) 12_757
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 O2 1.454(4) .
N1 N2 1.344(3) .
N1 C9 1.469(4) .
N1 C10 1.343(4) .
O1 C2 1.208(4) .
O2 C2 1.332(4) .
C2 C3 1.491(5) .
N2 N3 1.308(3) .
N3 C11 1.366(3) .
C3 C4 1.388(4) .
C3 C8 1.381(5) .
O3 C17 1.248(3) .
C4 H4 0.9500 .
C4 C5 1.385(5) .
N4 C12 1.337(4) .
N4 C16 1.340(3) .
O4 Zn1 2.1700(19) 15_666
O4 C26 1.249(3) .
N5 H5 0.8800 .
N5 C17 1.316(4) .
N5 C18 1.471(4) .
O5 C41 1.196(4) .
C5 H5A 0.9500 .
C5 C6 1.387(5) .
C6 C7 1.385(4) .
C6 C9 1.504(4) .
O6 C41 1.335(4) .
O6 C42 1.451(4) .
N6 H6 0.8800 .
N6 C25 1.463(4) .
N6 C26 1.316(4) .
C7 H7 0.9500 .
C7 C8 1.377(5) .
N7 Zn1 2.072(2) 15_666
N7 C27 1.337(3) .
N7 C31 1.338(4) .
C8 H8 0.9500 .
N8 Zn1 2.232(2) 15_666
N8 N9 1.311(3) .
N8 C32 1.357(4) .
N9 N10 1.342(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10 0.9500 .
C10 C11 1.361(4) .
N10 C33 1.340(4) .
N10 C34 1.468(4) .
C11 C12 1.466(4) .
C12 C13 1.391(4) .
C13 H13 0.9500 .
C13 C14 1.377(4) .
C14 H14 0.9500 .
C14 C15 1.397(4) .
C15 H15 0.9500 .
C15 C16 1.377(4) .
C16 C17 1.515(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.513(4) .
C19 C20 1.395(4) .
C19 C24 1.392(4) .
C20 H20 0.9500 .
C20 C21 1.386(4) .
C21 H21 0.9500 .
C21 C22 1.389(4) .
C22 H22 0.9500 .
C22 C23 1.388(4) .
C23 C24 1.397(4) .
C23 C25 1.512(4) .
C24 H24 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.507(4) .
C27 C28 1.384(4) .
C28 H28 0.9500 .
C28 C29 1.385(4) .
C29 H29 0.9500 .
C29 C30 1.388(4) .
C30 H30 0.9500 .
C30 C31 1.382(4) .
C31 C32 1.465(4) .
C32 C33 1.365(4) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.508(5) .
C35 C36 1.382(5) .
C35 C40 1.390(5) .
C36 H36 0.9500 .
C36 C37 1.391(5) .
C37 H37 0.9500 .
C37 C38 1.382(5) .
C38 C39 1.396(5) .
C38 C41 1.481(5) .
C39 H39 0.9500 .
C39 C40 1.380(5) .
C40 H40 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
Cl2 O11 1.412(2) .
Cl2 O12 1.427(5) .
Cl2 O13 1.498(5) .
Cl2 O14 1.394(5) .
Cl2 O15 1.403(7) .
Cl2 O16 1.482(4) .
Cl2 O17 1.351(7) .
Cl1 O7 1.434(2) .
Cl1 O8 1.443(2) .
Cl1 O9 1.442(2) .
Cl1 O10 1.433(2) .
N11 C44 1.149(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43 C44 1.454(5) .
N12 C46 1.154(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C45 C46 1.435(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Zn1 N3 C11 C10 -179.05(17) .
Zn1 N3 C11 C12 0.3(3) .
Zn1 O3 C17 N5 -179.8(2) .
Zn1 O3 C17 C16 -0.2(3) .
Zn1 N4 C12 C11 10.0(3) .
Zn1 N4 C12 C13 -169.3(2) .
Zn1 N4 C16 C15 169.7(2) .
Zn1 N4 C16 C17 -9.4(3) .
Zn1 O4 C26 N6 173.6(2) 15_666
Zn1 O4 C26 C27 -5.7(3) 15_666
Zn1 N7 C27 C26 -3.6(3) 15_666
Zn1 N7 C27 C28 175.5(2) 15_666
Zn1 N7 C31 C30 -176.7(2) 15_666
Zn1 N7 C31 C32 1.8(3) 15_666
Zn1 N8 N9 N10 -179.2(2) 15_666
Zn1 N8 C32 C31 -1.0(3) 15_666
Zn1 N8 C32 C33 179.5(2) 15_666
C1 O2 C2 O1 3.4(5) .
C1 O2 C2 C3 -173.3(3) .
N1 N2 N3 Zn1 179.3(2) .
N1 N2 N3 C11 0.0(3) .
N1 C10 C11 N3 -0.7(3) .
N1 C10 C11 C12 -179.8(3) .
O1 C2 C3 C4 175.6(3) .
O1 C2 C3 C8 -6.8(5) .
O2 C2 C3 C4 -7.6(4) .
O2 C2 C3 C8 170.0(3) .
C2 C3 C4 C5 176.3(3) .
C2 C3 C8 C7 -175.9(3) .
N2 N1 C9 C6 103.5(3) .
N2 N1 C10 C11 0.7(3) .
N2 N3 C11 C10 0.5(3) .
N2 N3 C11 C12 179.8(2) .
N3 C11 C12 N4 -6.4(3) .
N3 C11 C12 C13 172.8(3) .
C3 C4 C5 C6 -0.7(5) .
C4 C3 C8 C7 1.7(5) .
C4 C5 C6 C7 2.2(5) .
C4 C5 C6 C9 -174.2(3) .
N4 C12 C13 C14 0.2(4) .
N4 C16 C17 O3 6.2(3) .
N4 C16 C17 N5 -174.3(2) .
O4 C26 C27 N7 6.3(3) .
O4 C26 C27 C28 -172.8(3) .
N5 C18 C19 C20 79.9(3) .
N5 C18 C19 C24 -96.3(3) .
C5 C6 C7 C8 -1.8(5) .
C5 C6 C9 N1 -47.9(4) .
C6 C7 C8 C3 -0.2(5) .
N6 C26 C27 N7 -173.0(2) .
N6 C26 C27 C28 7.9(4) .
C7 C6 C9 N1 135.6(3) .
N7 C27 C28 C29 1.7(4) .
N7 C31 C32 N8 -0.4(4) .
N7 C31 C32 C33 178.9(3) .
C8 C3 C4 C5 -1.3(5) .
N8 N9 N10 C33 0.1(4) .
N8 N9 N10 C34 -176.9(3) .
N8 C32 C33 N10 -0.2(4) .
N9 N8 C32 C31 179.8(3) .
N9 N8 C32 C33 0.3(3) .
N9 N10 C33 C32 0.0(4) .
N9 N10 C34 C35 -123.4(3) .
C9 N1 N2 N3 179.7(2) .
C9 N1 C10 C11 -179.4(3) .
C9 C6 C7 C8 174.8(3) .
C10 N1 N2 N3 -0.4(3) .
C10 N1 C9 C6 -76.3(4) .
C10 C11 C12 N4 172.7(3) .
C10 C11 C12 C13 -8.0(5) .
N10 C34 C35 C36 -134.1(3) .
N10 C34 C35 C40 47.2(4) .
C11 C12 C13 C14 -179.1(3) .
C12 N4 C16 C15 -0.2(4) .
C12 N4 C16 C17 -179.2(2) .
C12 C13 C14 C15 -1.0(4) .
C13 C14 C15 C16 1.3(4) .
C14 C15 C16 N4 -0.7(4) .
C14 C15 C16 C17 178.2(3) .
C15 C16 C17 O3 -172.8(3) .
C15 C16 C17 N5 6.8(4) .
C16 N4 C12 C11 179.8(2) .
C16 N4 C12 C13 0.5(4) .
C17 N5 C18 C19 -86.0(3) .
C18 N5 C17 O3 -1.5(4) .
C18 N5 C17 C16 178.9(2) .
C18 C19 C20 C21 -173.5(3) .
C18 C19 C24 C23 174.3(2) .
C19 C20 C21 C22 -1.0(4) .
C20 C19 C24 C23 -1.8(4) .
C20 C21 C22 C23 -1.6(4) .
C21 C22 C23 C24 2.4(4) .
C21 C22 C23 C25 -175.2(3) .
C22 C23 C24 C19 -0.7(4) .
C22 C23 C25 N6 -144.4(3) .
C24 C19 C20 C21 2.7(4) .
C24 C23 C25 N6 38.0(4) .
C25 N6 C26 O4 -0.9(4) .
C25 N6 C26 C27 178.4(2) .
C25 C23 C24 C19 176.9(2) .
C26 N6 C25 C23 95.9(3) .
C26 C27 C28 C29 -179.3(3) .
C27 N7 C31 C30 0.1(4) .
C27 N7 C31 C32 178.6(2) .
C27 C28 C29 C30 -0.8(5) .
C28 C29 C30 C31 -0.4(5) .
C29 C30 C31 N7 0.8(4) .
C29 C30 C31 C32 -177.5(3) .
C30 C31 C32 N8 178.0(3) .
C30 C31 C32 C33 -2.6(6) .
C31 N7 C27 C26 179.5(2) .
C31 N7 C27 C28 -1.3(4) .
C31 C32 C33 N10 -179.5(3) .
C32 N8 N9 N10 -0.2(3) .
C33 N10 C34 C35 60.1(5) .
C34 N10 C33 C32 176.7(3) .
C34 C35 C36 C37 -177.5(3) .
C34 C35 C40 C39 177.0(3) .
C35 C36 C37 C38 0.1(5) .
C36 C35 C40 C39 -1.8(5) .
C36 C37 C38 C39 -0.9(5) .
C36 C37 C38 C41 177.6(3) .
C37 C38 C39 C40 0.4(5) .
C37 C38 C41 O5 -171.1(4) .
C37 C38 C41 O6 7.6(5) .
C38 C39 C40 C35 1.0(5) .
C39 C38 C41 O5 7.4(5) .
C39 C38 C41 O6 -173.9(3) .
C40 C35 C36 C37 1.2(5) .
C41 C38 C39 C40 -178.2(3) .
C42 O6 C41 O5 4.7(5) .
C42 O6 C41 C38 -174.0(3) .
