#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180197 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/93/7109358.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_7109358
loop_
_publ_author_name
'Tanay Kundu'
'Subash C. Sahoo'
'Subhadeep Saha'
'Rahul Banerjee'
_publ_section_title
;
 Salt metathesis in three dimensional metal-organic frameworks (MOFs) with
 unprecedented hydrolytic regenerability
;
_journal_name_full               Chem.Commun.
_journal_page_first              5262
_journal_paper_doi               10.1039/c3cc41842a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C22 H31 N4 O4 Zn, Cl O4, H2O'
_chemical_formula_sum            'C22 H33 Cl N4 O9 Zn'
_chemical_formula_weight         598.39
_chemical_name_common            ValZnClO4
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.662(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7650(5)
_cell_length_b                   16.6683(7)
_cell_length_c                   14.6753(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2587.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+5.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                8026
_reflns_number_total             8553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41842a.txt
_cod_data_source_block           ValZnClO4
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7109358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.9203(4) 0.7751(3) 0.5692(3) 0.0144(9) Uani 1 1 d .
H1 H 0.9006 0.7238 0.5460 0.017 Uiso 1 1 calc R
C2 C 1.0460(4) 0.7966(3) 0.5929(3) 0.0147(9) Uani 1 1 d .
H2 H 1.1096 0.7599 0.5883 0.018 Uiso 1 1 calc R
C3 C 1.0753(4) 0.8746(3) 0.6241(3) 0.0133(9) Uani 1 1 d .
C4 C 0.9776(4) 0.9245(3) 0.6380(3) 0.0161(9) Uani 1 1 d .
H4 H 0.9948 0.9757 0.6625 0.019 Uiso 1 1 calc R
C5 C 0.8549(4) 0.8978(3) 0.6153(3) 0.0155(9) Uani 1 1 d .
H5 H 0.7900 0.9312 0.6262 0.019 Uiso 1 1 calc R
C6 C 0.2103(4) 0.9034(3) 0.6361(3) 0.0163(9) Uani 1 1 d .
H6A H 0.2445 0.8892 0.5816 0.020 Uiso 1 1 calc R
H6B H 0.2121 0.9614 0.6418 0.020 Uiso 1 1 calc R
C7 C 0.4296(4) 0.8747(3) 0.7206(3) 0.0128(8) Uani 1 1 d .
H7A H 0.4476 0.9306 0.7073 0.015 Uiso 1 1 calc R
C8 C 0.4658(4) 0.8221(3) 0.6440(3) 0.0137(8) Uani 1 1 d .
C9 C 0.5044(4) 0.8537(3) 0.8184(3) 0.0198(11) Uani 1 1 d .
H9 H 0.4531 0.8707 0.8636 0.024 Uiso 1 1 calc R
C10 C 0.6284(4) 0.9022(4) 0.8380(4) 0.0294(13) Uani 1 1 d .
H10A H 0.6745 0.8890 0.8986 0.044 Uiso 1 1 calc R
H10B H 0.6093 0.9585 0.8352 0.044 Uiso 1 1 calc R
H10C H 0.6787 0.8893 0.7923 0.044 Uiso 1 1 calc R
C11 C 0.5274(5) 0.7647(4) 0.8312(3) 0.0219(11) Uani 1 1 d .
H11A H 0.4487 0.7365 0.8148 0.033 Uiso 1 1 calc R
H11B H 0.5637 0.7539 0.8947 0.033 Uiso 1 1 calc R
H11C H 0.5844 0.7472 0.7920 0.033 Uiso 1 1 calc R
C12 C 0.4336(4) 0.9157(3) 0.4449(3) 0.0150(9) Uani 1 1 d .
H12 H 0.3858 0.8708 0.4535 0.018 Uiso 1 1 calc R
C13 C 0.3733(4) 0.9886(3) 0.4291(3) 0.0161(9) Uani 1 1 d .
H13 H 0.2865 0.9920 0.4264 0.019 Uiso 1 1 calc R
C14 C 0.4417(4) 1.0568(3) 0.4171(3) 0.0143(9) Uani 1 1 d .
C15 C 0.5693(4) 1.0470(3) 0.4130(3) 0.0176(9) Uani 1 1 d .
H15 H 0.6171 1.0905 0.3998 0.021 Uiso 1 1 calc R
C16 C 0.6248(4) 0.9709(3) 0.4289(3) 0.0151(9) Uani 1 1 d .
H16 H 0.7098 0.9648 0.4260 0.018 Uiso 1 1 calc R
C17 C 0.6160(4) 0.6388(3) 0.5847(3) 0.0164(9) Uani 1 1 d .
H17A H 0.6006 0.6673 0.6392 0.020 Uiso 1 1 calc R
H17B H 0.7068 0.6336 0.5896 0.020 Uiso 1 1 calc R
C18 C 0.5784(5) 0.6469(3) 0.4117(3) 0.0209(11) Uani 1 1 d .
H18 H 0.6105 0.5924 0.4259 0.025 Uiso 1 1 calc R
C19 C 0.6746(4) 0.6925(3) 0.3663(3) 0.0185(10) Uani 1 1 d .
C20 C 0.4559(7) 0.6411(4) 0.3386(5) 0.053(2) Uani 1 1 d .
H20 H 0.4858 0.6169 0.2857 0.064 Uiso 1 1 calc R
C21 C 0.3683(7) 0.5804(6) 0.3610(6) 0.064(3) Uani 1 1 d .
H21A H 0.4152 0.5362 0.3920 0.096 Uiso 1 1 calc R
H21B H 0.3157 0.5618 0.3049 0.096 Uiso 1 1 calc R
H21C H 0.3163 0.6035 0.4007 0.096 Uiso 1 1 calc R
C22 C 0.4066(5) 0.7190(4) 0.3007(4) 0.0317(13) Uani 1 1 d .
H22A H 0.3802 0.7501 0.3489 0.047 Uiso 1 1 calc R
H22B H 0.3357 0.7104 0.2514 0.047 Uiso 1 1 calc R
H22C H 0.4716 0.7474 0.2772 0.047 Uiso 1 1 calc R
C23 C -0.0673(4) 0.9362(3) -0.0013(3) 0.0154(9) Uani 1 1 d .
H23 H -0.1060 0.8929 0.0221 0.018 Uiso 1 1 calc R
C24 C -0.1337(4) 1.0075(3) -0.0175(3) 0.0146(9) Uani 1 1 d .
H24 H -0.2150 1.0118 -0.0050 0.017 Uiso 1 1 calc R
C25 C -0.0770(4) 1.0727(3) -0.0530(3) 0.0130(9) Uani 1 1 d .
C26 C 0.0437(5) 1.0617(3) -0.0739(3) 0.0196(10) Uani 1 1 d .
H26 H 0.0835 1.1031 -0.0997 0.024 Uiso 1 1 calc R
C27 C 0.1031(5) 0.9875(3) -0.0551(3) 0.0184(10) Uani 1 1 d .
H27 H 0.1829 0.9803 -0.0696 0.022 Uiso 1 1 calc R
C28 C 0.1403(4) 0.6538(3) 0.0615(3) 0.0150(9) Uani 1 1 d .
H28A H 0.1387 0.6757 0.1225 0.018 Uiso 1 1 calc R
H28B H 0.2280 0.6475 0.0556 0.018 Uiso 1 1 calc R
C29 C 0.0845(4) 0.6885(3) -0.1075(3) 0.0111(8) Uani 1 1 d .
H29 H 0.1205 0.6344 -0.1067 0.013 Uiso 1 1 calc R
C30 C 0.1732(4) 0.7465(3) -0.1470(3) 0.0110(8) Uani 1 1 d .
C31 C -0.0440(4) 0.6879(3) -0.1738(3) 0.0152(9) Uani 1 1 d .
H31 H -0.0272 0.6768 -0.2360 0.018 Uiso 1 1 calc R
C32 C -0.1085(4) 0.7698(3) -0.1781(3) 0.0212(10) Uani 1 1 d .
H32A H -0.1326 0.7810 -0.1196 0.032 Uiso 1 1 calc R
H32B H -0.1823 0.7695 -0.2261 0.032 Uiso 1 1 calc R
H32C H -0.0510 0.8104 -0.1912 0.032 Uiso 1 1 calc R
C33 C -0.1326(4) 0.6219(3) -0.1518(4) 0.0230(11) Uani 1 1 d .
H33A H -0.0898 0.5711 -0.1481 0.034 Uiso 1 1 calc R
H33B H -0.2064 0.6198 -0.1998 0.034 Uiso 1 1 calc R
H33C H -0.1573 0.6332 -0.0935 0.034 Uiso 1 1 calc R
C34 C 0.4305(4) 0.7978(3) 0.0627(3) 0.0174(9) Uani 1 1 d .
H34 H 0.4087 0.7586 0.0175 0.021 Uiso 1 1 calc R
C35 C 0.5575(4) 0.8101(3) 0.0995(3) 0.0158(9) Uani 1 1 d .
H35 H 0.6189 0.7793 0.0789 0.019 Uiso 1 1 calc R
C36 C 0.5929(4) 0.8685(3) 0.1669(3) 0.0139(9) Uani 1 1 d .
C37 C 0.4959(4) 0.9115(3) 0.1959(3) 0.0152(9) Uani 1 1 d .
H37 H 0.5148 0.9506 0.2415 0.018 Uiso 1 1 calc R
C38 C 0.3709(4) 0.8954(3) 0.1561(3) 0.0160(9) Uani 1 1 d .
H38 H 0.3073 0.9243 0.1763 0.019 Uiso 1 1 calc R
C39 C -0.2702(4) 0.8886(3) 0.2025(3) 0.0182(10) Uani 1 1 d .
H39A H -0.2330 0.9091 0.1518 0.022 Uiso 1 1 calc R
H39B H -0.2651 0.9305 0.2490 0.022 Uiso 1 1 calc R
C40 C -0.0550(4) 0.8294(3) 0.2563(3) 0.0151(9) Uani 1 1 d .
H40 H -0.0367 0.8866 0.2670 0.018 Uiso 1 1 calc R
C41 C -0.0169(4) 0.8052(3) 0.1647(3) 0.0131(8) Uani 1 1 d .
C42 C 0.1436(4) 0.8191(4) 0.3766(3) 0.0253(11) Uani 1 1 d .
H42A H 0.1902 0.8229 0.3270 0.038 Uiso 1 1 calc R
H42B H 0.1893 0.7863 0.4252 0.038 Uiso 1 1 calc R
H42C H 0.1322 0.8717 0.4003 0.038 Uiso 1 1 calc R
C43 C 0.0150(4) 0.7816(3) 0.3405(3) 0.0201(11) Uani 1 1 d .
H43 H -0.0348 0.7869 0.3898 0.024 Uiso 1 1 calc R
C44 C 0.0252(5) 0.6915(3) 0.3212(4) 0.0271(12) Uani 1 1 d .
H44A H -0.0563 0.6712 0.2930 0.041 Uiso 1 1 calc R
H44B H 0.0544 0.6637 0.3785 0.041 Uiso 1 1 calc R
H44C H 0.0838 0.6833 0.2801 0.041 Uiso 1 1 calc R
Cl1 Cl 0.00884(11) 0.54068(8) 0.57471(9) 0.0247(3) Uani 1 1 d .
Cl2 Cl 0.47134(15) 0.07914(10) 1.02254(11) 0.0370(3) Uani 1 1 d .
N1 N 0.8252(3) 0.8248(2) 0.5779(2) 0.0119(7) Uani 1 1 d .
N2 N 0.5589(3) 0.9064(3) 0.4484(3) 0.0150(8) Uani 1 1 d .
N3 N 0.0504(4) 0.9268(2) -0.0176(3) 0.0128(8) Uani 1 1 d .
N4 N 0.3382(3) 0.8403(2) 0.0901(2) 0.0115(7) Uani 1 1 d .
N5 N 0.2910(3) 0.8673(3) 0.7203(3) 0.0137(8) Uani 1 1 d .
H5A H 0.2733 0.8915 0.7712 0.016 Uiso 1 1 calc R
H5B H 0.2712 0.8150 0.7233 0.016 Uiso 1 1 calc R
N6 N 0.5638(4) 0.6862(2) 0.5004(3) 0.0158(8) Uani 1 1 d .
H6 H 0.4794 0.6917 0.4991 0.019 Uiso 1 1 calc R
N7 N 0.0774(3) 0.7109(2) -0.0102(3) 0.0102(7) Uani 1 1 d .
H7 H -0.0059 0.7126 -0.0060 0.012 Uiso 1 1 calc R
N8 N -0.1961(3) 0.8170(2) 0.2442(2) 0.0132(7) Uani 1 1 d .
H8A H -0.2181 0.7742 0.2075 0.016 Uiso 1 1 calc R
H8B H -0.2163 0.8064 0.2998 0.016 Uiso 1 1 calc R
O1 O 0.5766(3) 0.8356(2) 0.6290(2) 0.0153(7) Uani 1 1 d .
O2 O 0.3890(3) 0.7724(2) 0.6019(2) 0.0178(7) Uani 1 1 d .
O3 O 0.7078(3) 0.7630(2) 0.3958(2) 0.0151(7) Uani 1 1 d .
O4 O 0.7129(4) 0.6607(3) 0.3003(3) 0.0341(9) Uani 1 1 d .
O5 O 0.2102(3) 0.8104(2) -0.10252(19) 0.0123(6) Uani 1 1 d .
O6 O 0.2009(3) 0.7278(2) -0.2230(2) 0.0150(7) Uani 1 1 d .
O7 O 0.0918(2) 0.8276(2) 0.1535(2) 0.0131(6) Uani 1 1 d .
O8 O -0.0955(3) 0.7653(2) 0.1087(2) 0.0160(7) Uani 1 1 d .
O9 O -0.0994(3) 0.5426(3) 0.4996(3) 0.0374(11) Uani 1 1 d .
O10 O 0.0670(4) 0.4625(2) 0.5805(3) 0.0277(8) Uani 1 1 d .
O11 O 0.0989(4) 0.5998(3) 0.5585(4) 0.0543(15) Uani 1 1 d .
O12 O -0.0355(5) 0.5567(4) 0.6601(4) 0.0692(19) Uani 1 1 d .
O13 O 0.3830(5) 0.1302(3) 0.9680(4) 0.0570(15) Uani 1 1 d .
O14 O 0.5950(6) 0.1074(4) 1.0286(5) 0.084(2) Uani 1 1 d .
O15 O 0.4432(5) 0.0776(3) 1.1154(4) 0.0523(13) Uani 1 1 d .
O16 O 0.4618(7) -0.0008(3) 0.9840(4) 0.0660(17) Uani 1 1 d .
O17 O 0.7040(4) 0.5214(2) 0.2002(3) 0.0300(9) Uani 1 1 d .
O18 O 0.2939(4) 0.5686(3) 0.7582(3) 0.0352(10) Uani 1 1 d .
Zn1 Zn 0.64239(4) 0.80302(3) 0.51264(3) 0.01103(12) Uani 1 1 d .
Zn2 Zn 0.15244(4) 0.82488(3) 0.02446(3) 0.01037(12) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.1(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.4(4) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 118.5(4) . .
C4 C3 C6 122.2(4) . 1_655
C2 C3 C6 119.3(4) . 1_655
C5 C4 C3 119.3(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 122.4(4) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N5 C6 C3 111.6(4) . 1_455
N5 C6 H6A 109.3 . .
C3 C6 H6A 109.3 1_455 .
N5 C6 H6B 109.3 . .
C3 C6 H6B 109.3 1_455 .
H6A C6 H6B 108.0 . .
N5 C7 C8 109.8(3) . .
N5 C7 C9 109.4(4) . .
C8 C7 C9 113.1(4) . .
N5 C7 H7A 108.1 . .
C8 C7 H7A 108.1 . .
C9 C7 H7A 108.1 . .
O2 C8 O1 126.0(4) . .
O2 C8 C7 120.4(4) . .
O1 C8 C7 113.5(4) . .
C11 C9 C10 112.1(4) . .
C11 C9 C7 112.4(4) . .
C10 C9 C7 109.8(4) . .
C11 C9 H9 107.5 . .
C10 C9 H9 107.5 . .
C7 C9 H9 107.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C13 123.0(4) . .
N2 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C14 120.1(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 117.4(4) . .
C13 C14 C17 121.5(4) . 2_656
C15 C14 C17 120.9(4) . 2_656
C14 C15 C16 119.4(4) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
N2 C16 C15 122.2(4) . .
N2 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
N6 C17 C14 112.2(4) . 2_646
N6 C17 H17A 109.2 . .
C14 C17 H17A 109.2 2_646 .
N6 C17 H17B 109.2 . .
C14 C17 H17B 109.2 2_646 .
H17A C17 H17B 107.9 . .
N6 C18 C19 110.5(4) . .
N6 C18 C20 114.8(5) . .
C19 C18 C20 106.7(4) . .
N6 C18 H18 108.2 . .
C19 C18 H18 108.2 . .
C20 C18 H18 108.2 . .
O4 C19 O3 122.9(5) . .
O4 C19 C18 118.5(5) . .
O3 C19 C18 118.5(4) . .
C21 C20 C22 119.5(7) . .
C21 C20 C18 113.0(5) . .
C22 C20 C18 114.2(5) . .
C21 C20 H20 102.3 . .
C22 C20 H20 102.3 . .
C18 C20 H20 102.3 . .
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 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 C24 122.9(4) . .
N3 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C23 C24 C25 119.0(4) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C24 C25 C26 117.9(4) . .
C24 C25 C28 120.5(4) . 2
C26 C25 C28 121.5(4) . 2
C27 C26 C25 118.9(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
N3 C27 C26 122.8(4) . .
N3 C27 H27 118.6 . .
C26 C27 H27 118.6 . .
N7 C28 C25 112.1(3) . 2_545
N7 C28 H28A 109.2 . .
C25 C28 H28A 109.2 2_545 .
N7 C28 H28B 109.2 . .
C25 C28 H28B 109.2 2_545 .
H28A C28 H28B 107.9 . .
N7 C29 C31 114.1(4) . .
N7 C29 C30 110.3(3) . .
C31 C29 C30 108.2(3) . .
N7 C29 H29 108.0 . .
C31 C29 H29 108.0 . .
C30 C29 H29 108.0 . .
O6 C30 O5 124.3(4) . .
O6 C30 C29 116.5(4) . .
O5 C30 C29 119.1(4) . .
C32 C31 C33 110.8(4) . .
C32 C31 C29 111.7(4) . .
C33 C31 C29 113.2(4) . .
C32 C31 H31 106.9 . .
C33 C31 H31 106.9 . .
C29 C31 H31 106.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C34 C35 122.4(4) . .
N4 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C34 C35 C36 120.0(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C37 117.0(4) . .
C35 C36 C39 121.6(4) . 1_655
C37 C36 C39 121.2(4) . 1_655
C38 C37 C36 119.6(4) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
N4 C38 C37 122.9(4) . .
N4 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
N8 C39 C36 112.1(4) . 1_455
N8 C39 H39A 109.2 . .
C36 C39 H39A 109.2 1_455 .
N8 C39 H39B 109.2 . .
C36 C39 H39B 109.2 1_455 .
H39A C39 H39B 107.9 . .
N8 C40 C41 106.7(3) . .
N8 C40 C43 110.8(4) . .
C41 C40 C43 113.4(4) . .
N8 C40 H40 108.6 . .
C41 C40 H40 108.6 . .
C43 C40 H40 108.6 . .
O8 C41 O7 126.7(4) . .
O8 C41 C40 117.2(4) . .
O7 C41 C40 116.1(4) . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C42 C43 C44 112.0(4) . .
C42 C43 C40 110.1(4) . .
C44 C43 C40 113.5(4) . .
C42 C43 H43 107.0 . .
C44 C43 H43 107.0 . .
C40 C43 H43 107.0 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O11 Cl1 O10 109.3(3) . .
O11 Cl1 O12 111.0(4) . .
O10 Cl1 O12 108.9(3) . .
O11 Cl1 O9 109.4(3) . .
O10 Cl1 O9 110.2(2) . .
O12 Cl1 O9 107.9(3) . .
O14 Cl2 O13 111.6(4) . .
O14 Cl2 O16 109.5(4) . .
O13 Cl2 O16 110.1(3) . .
O14 Cl2 O15 107.9(4) . .
O13 Cl2 O15 107.9(3) . .
O16 Cl2 O15 109.9(3) . .
C1 N1 C5 117.9(4) . .
C1 N1 Zn1 121.9(3) . .
C5 N1 Zn1 118.9(3) . .
C16 N2 C12 117.5(4) . .
C16 N2 Zn1 123.7(3) . .
C12 N2 Zn1 117.1(3) . .
C27 N3 C23 118.4(4) . .
C27 N3 Zn2 120.6(3) . .
C23 N3 Zn2 120.8(3) . .
C38 N4 C34 118.1(4) . .
C38 N4 Zn2 121.7(3) . .
C34 N4 Zn2 120.1(3) . .
C7 N5 C6 113.3(4) . .
C7 N5 H5A 108.9 . .
C6 N5 H5A 108.9 . .
C7 N5 H5B 108.9 . .
C6 N5 H5B 108.9 . .
H5A N5 H5B 107.7 . .
C17 N6 C18 114.0(4) . .
C17 N6 Zn1 109.5(3) . .
C18 N6 Zn1 111.9(3) . .
C17 N6 H6 107.0 . .
C18 N6 H6 107.0 . .
Zn1 N6 H6 107.0 . .
C28 N7 C29 114.8(4) . .
C28 N7 Zn2 107.8(3) . .
C29 N7 Zn2 112.0(3) . .
C28 N7 H7 107.3 . .
C29 N7 H7 107.3 . .
Zn2 N7 H7 107.3 . .
C39 N8 C40 112.7(4) . .
C39 N8 H8A 109.0 . .
C40 N8 H8A 109.0 . .
C39 N8 H8B 109.0 . .
C40 N8 H8B 109.0 . .
H8A N8 H8B 107.8 . .
C8 O1 Zn1 125.4(3) . .
C19 O3 Zn1 117.2(3) . .
C30 O5 Zn2 116.0(3) . .
C41 O7 Zn2 123.7(3) . .
O1 Zn1 N1 90.77(13) . .
O1 Zn1 O3 176.77(14) . .
N1 Zn1 O3 89.99(13) . .
O1 Zn1 N2 88.33(15) . .
N1 Zn1 N2 111.11(15) . .
O3 Zn1 N2 94.32(15) . .
O1 Zn1 N6 96.96(15) . .
N1 Zn1 N6 122.36(15) . .
O3 Zn1 N6 79.99(15) . .
N2 Zn1 N6 126.08(15) . .
N3 Zn2 N4 117.02(15) . .
N3 Zn2 O5 93.33(14) . .
N4 Zn2 O5 90.46(13) . .
N3 Zn2 N7 121.15(14) . .
N4 Zn2 N7 121.53(14) . .
O5 Zn2 N7 81.00(13) . .
N3 Zn2 O7 90.87(14) . .
N4 Zn2 O7 90.70(12) . .
O5 Zn2 O7 174.56(14) . .
N7 Zn2 O7 93.87(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(6) .
C1 C2 1.380(6) .
C1 H1 0.9300 .
C2 C3 1.395(7) .
C2 H2 0.9300 .
C3 C4 1.386(6) .
C3 C6 1.509(6) 1_655
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 N1 1.348(6) .
C5 H5 0.9300 .
C6 N5 1.498(5) .
C6 C3 1.509(6) 1_455
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N5 1.497(5) .
C7 C8 1.532(6) .
C7 C9 1.550(6) .
C7 H7A 0.9800 .
C8 O2 1.250(6) .
C8 O1 1.272(5) .
C9 C11 1.510(8) .
C9 C10 1.541(7) .
C9 H9 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N2 1.348(6) .
C12 C13 1.377(7) .
C12 H12 0.9300 .
C13 C14 1.383(7) .
C13 H13 0.9300 .
C14 C15 1.396(6) .
C14 C17 1.500(6) 2_656
C15 C16 1.402(7) .
C15 H15 0.9300 .
C16 N2 1.348(6) .
C16 H16 0.9300 .
C17 N6 1.489(6) .
C17 C14 1.500(6) 2_646
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.491(7) .
C18 C19 1.532(7) .
C18 C20 1.542(7) .
C18 H18 0.9800 .
C19 O4 1.239(6) .
C19 O3 1.281(6) .
C20 C21 1.462(9) .
C20 C22 1.472(9) .
C20 H20 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N3 1.342(6) .
C23 C24 1.385(7) .
C23 H23 0.9300 .
C24 C25 1.393(6) .
C24 H24 0.9300 .
C25 C26 1.401(6) .
C25 C28 1.509(6) 2
C26 C27 1.395(7) .
C26 H26 0.9300 .
C27 N3 1.328(6) .
C27 H27 0.9300 .
C28 N7 1.487(6) .
C28 C25 1.509(6) 2_545
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N7 1.492(6) .
C29 C31 1.538(6) .
C29 C30 1.545(6) .
C29 H29 0.9800 .
C30 O6 1.245(5) .
C30 O5 1.275(5) .
C31 C32 1.527(7) .
C31 C33 1.530(6) .
C31 H31 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N4 1.341(6) .
C34 C35 1.389(6) .
C34 H34 0.9300 .
C35 C36 1.390(7) .
C35 H35 0.9300 .
C36 C37 1.396(6) .
C36 C39 1.507(6) 1_655
C37 C38 1.391(6) .
C37 H37 0.9300 .
C38 N4 1.334(6) .
C38 H38 0.9300 .
C39 N8 1.501(6) .
C39 C36 1.507(6) 1_455
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 N8 1.511(5) .
C40 C41 1.530(6) .
C40 C43 1.544(6) .
C40 H40 0.9800 .
C41 O8 1.256(5) .
C41 O7 1.268(5) .
C42 C43 1.522(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.535(8) .
C43 H43 0.9800 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Cl1 O11 1.432(5) .
Cl1 O10 1.441(4) .
Cl1 O12 1.446(5) .
Cl1 O9 1.449(4) .
Cl2 O14 1.399(7) .
Cl2 O13 1.409(5) .
Cl2 O16 1.443(5) .
Cl2 O15 1.450(5) .
N1 Zn1 2.056(3) .
N2 Zn1 2.087(4) .
N3 Zn2 2.055(4) .
N4 Zn2 2.069(3) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 Zn1 2.117(4) .
N6 H6 0.9100 .
N7 Zn2 2.090(4) .
N7 H7 0.9100 .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
O1 Zn1 2.040(3) .
O3 Zn1 2.080(3) .
O5 Zn2 2.085(3) .
O7 Zn2 2.115(3) .
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
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -2.6(7) . .
C1 C2 C3 C4 6.0(6) . .
C1 C2 C3 C6 -170.5(4) . 1_655
C2 C3 C4 C5 -4.1(7) . .
C6 C3 C4 C5 172.3(4) 1_655 .
C3 C4 C5 N1 -1.4(7) . .
N5 C7 C8 O2 -10.9(6) . .
C9 C7 C8 O2 111.6(5) . .
N5 C7 C8 O1 168.4(4) . .
C9 C7 C8 O1 -69.2(5) . .
N5 C7 C9 C11 85.6(5) . .
C8 C7 C9 C11 -37.1(6) . .
N5 C7 C9 C10 -149.0(4) . .
C8 C7 C9 C10 88.3(5) . .
N2 C12 C13 C14 -0.9(7) . .
C12 C13 C14 C15 6.0(7) . .
C12 C13 C14 C17 -169.9(4) . 2_656
C13 C14 C15 C16 -5.5(7) . .
C17 C14 C15 C16 170.4(4) 2_656 .
C14 C15 C16 N2 -0.1(7) . .
N6 C18 C19 O4 168.6(4) . .
C20 C18 C19 O4 -65.9(7) . .
N6 C18 C19 O3 -14.3(6) . .
C20 C18 C19 O3 111.2(6) . .
N6 C18 C20 C21 -73.8(8) . .
C19 C18 C20 C21 163.4(7) . .
N6 C18 C20 C22 67.2(8) . .
C19 C18 C20 C22 -55.6(8) . .
N3 C23 C24 C25 0.4(7) . .
C23 C24 C25 C26 2.4(6) . .
C23 C24 C25 C28 -173.1(4) . 2
C24 C25 C26 C27 -2.3(7) . .
C28 C25 C26 C27 173.1(4) 2 .
C25 C26 C27 N3 -0.5(8) . .
N7 C29 C30 O6 170.5(3) . .
C31 C29 C30 O6 -64.1(5) . .
N7 C29 C30 O5 -11.4(5) . .
C31 C29 C30 O5 113.9(4) . .
N7 C29 C31 C32 58.8(5) . .
C30 C29 C31 C32 -64.4(5) . .
N7 C29 C31 C33 -67.1(5) . .
C30 C29 C31 C33 169.8(4) . .
N4 C34 C35 C36 -0.3(8) . .
C34 C35 C36 C37 1.2(7) . .
C34 C35 C36 C39 -174.6(4) . 1_655
C35 C36 C37 C38 -0.9(7) . .
C39 C36 C37 C38 175.0(4) 1_655 .
C36 C37 C38 N4 -0.3(7) . .
N8 C40 C41 O8 -15.2(6) . .
C43 C40 C41 O8 107.0(5) . .
N8 C40 C41 O7 165.0(4) . .
C43 C40 C41 O7 -72.8(6) . .
N8 C40 C43 C42 -156.5(4) . .
C41 C40 C43 C42 83.6(5) . .
N8 C40 C43 C44 77.1(5) . .
C41 C40 C43 C44 -42.8(6) . .
C2 C1 N1 C5 -2.8(6) . .
C2 C1 N1 Zn1 164.1(3) . .
C4 C5 N1 C1 4.9(7) . .
C4 C5 N1 Zn1 -162.5(4) . .
C15 C16 N2 C12 5.2(7) . .
C15 C16 N2 Zn1 -159.9(4) . .
C13 C12 N2 C16 -4.8(7) . .
C13 C12 N2 Zn1 161.3(4) . .
C26 C27 N3 C23 3.3(7) . .
C26 C27 N3 Zn2 -171.5(4) . .
C24 C23 N3 C27 -3.2(7) . .
C24 C23 N3 Zn2 171.6(3) . .
C37 C38 N4 C34 1.3(7) . .
C37 C38 N4 Zn2 -174.5(4) . .
C35 C34 N4 C38 -1.0(7) . .
C35 C34 N4 Zn2 174.9(4) . .
C8 C7 N5 C6 -68.1(5) . .
C9 C7 N5 C6 167.2(4) . .
C3 C6 N5 C7 163.5(4) 1_455 .
C14 C17 N6 C18 -57.1(5) 2_646 .
C14 C17 N6 Zn1 176.6(3) 2_646 .
C19 C18 N6 C17 -110.6(4) . .
C20 C18 N6 C17 128.6(5) . .
C19 C18 N6 Zn1 14.5(5) . .
C20 C18 N6 Zn1 -106.3(4) . .
C25 C28 N7 C29 -64.7(5) 2_545 .
C25 C28 N7 Zn2 169.7(3) 2_545 .
C31 C29 N7 C28 128.2(4) . .
C30 C29 N7 C28 -109.8(4) . .
C31 C29 N7 Zn2 -108.5(3) . .
C30 C29 N7 Zn2 13.5(4) . .
C36 C39 N8 C40 164.4(4) 1_455 .
C41 C40 N8 C39 -86.7(5) . .
C43 C40 N8 C39 149.5(4) . .
O2 C8 O1 Zn1 17.2(7) . .
C7 C8 O1 Zn1 -162.0(3) . .
O4 C19 O3 Zn1 -176.3(4) . .
C18 C19 O3 Zn1 6.8(5) . .
O6 C30 O5 Zn2 -178.7(3) . .
C29 C30 O5 Zn2 3.4(5) . .
O8 C41 O7 Zn2 14.1(7) . .
C40 C41 O7 Zn2 -166.2(3) . .
C8 O1 Zn1 N1 -165.8(4) . .
C8 O1 Zn1 O3 -62(2) . .
C8 O1 Zn1 N2 83.1(4) . .
C8 O1 Zn1 N6 -43.1(4) . .
C1 N1 Zn1 O1 137.6(4) . .
C5 N1 Zn1 O1 -55.6(3) . .
C1 N1 Zn1 O3 -39.2(4) . .
C5 N1 Zn1 O3 127.6(3) . .
C1 N1 Zn1 N2 -133.9(3) . .
C5 N1 Zn1 N2 32.9(4) . .
C1 N1 Zn1 N6 38.9(4) . .
C5 N1 Zn1 N6 -154.3(3) . .
C19 O3 Zn1 O1 21(2) . .
C19 O3 Zn1 N1 124.4(3) . .
C19 O3 Zn1 N2 -124.4(3) . .
C19 O3 Zn1 N6 1.5(3) . .
C16 N2 Zn1 O1 108.1(4) . .
C12 N2 Zn1 O1 -57.0(3) . .
C16 N2 Zn1 N1 17.9(4) . .
C12 N2 Zn1 N1 -147.2(3) . .
C16 N2 Zn1 O3 -73.7(4) . .
C12 N2 Zn1 O3 121.2(3) . .
C16 N2 Zn1 N6 -154.5(3) . .
C12 N2 Zn1 N6 40.4(4) . .
C17 N6 Zn1 O1 -60.6(3) . .
C18 N6 Zn1 O1 171.9(3) . .
C17 N6 Zn1 N1 34.7(4) . .
C18 N6 Zn1 N1 -92.8(3) . .
C17 N6 Zn1 O3 118.3(3) . .
C18 N6 Zn1 O3 -9.2(3) . .
C17 N6 Zn1 N2 -153.7(3) . .
C18 N6 Zn1 N2 78.9(3) . .
C27 N3 Zn2 N4 40.6(4) . .
C23 N3 Zn2 N4 -134.1(3) . .
C27 N3 Zn2 O5 -51.7(4) . .
C23 N3 Zn2 O5 133.6(3) . .
C27 N3 Zn2 N7 -133.2(4) . .
C23 N3 Zn2 N7 52.1(4) . .
C27 N3 Zn2 O7 131.8(4) . .
C23 N3 Zn2 O7 -42.9(3) . .
C38 N4 Zn2 N3 45.0(4) . .
C34 N4 Zn2 N3 -130.8(3) . .
C38 N4 Zn2 O5 139.0(4) . .
C34 N4 Zn2 O5 -36.8(4) . .
C38 N4 Zn2 N7 -141.3(3) . .
C34 N4 Zn2 N7 42.9(4) . .
C38 N4 Zn2 O7 -46.3(4) . .
C34 N4 Zn2 O7 137.9(4) . .
C30 O5 Zn2 N3 -117.4(3) . .
C30 O5 Zn2 N4 125.5(3) . .
C30 O5 Zn2 N7 3.6(3) . .
C30 O5 Zn2 O7 23.2(13) . .
C28 N7 Zn2 N3 -154.1(3) . .
C29 N7 Zn2 N3 78.8(3) . .
C28 N7 Zn2 N4 32.5(3) . .
C29 N7 Zn2 N4 -94.7(3) . .
C28 N7 Zn2 O5 117.5(3) . .
C29 N7 Zn2 O5 -9.7(3) . .
C28 N7 Zn2 O7 -60.7(3) . .
C29 N7 Zn2 O7 172.1(3) . .
C41 O7 Zn2 N3 77.4(4) . .
C41 O7 Zn2 N4 -165.5(4) . .
C41 O7 Zn2 O5 -63.2(13) . .
C41 O7 Zn2 N7 -43.9(4) . .
