#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116849.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_7116849
loop_
_publ_author_name
'Stephane A. Baudron'
'Herve Ruffin'
'Mir Wais Hosseini'
_publ_section_title
;
 On Zn(II) 2,2'-bisdipyrrin circular helicates
;
_journal_name_full               Chem.Commun.
_journal_page_first              5906
_journal_paper_doi               10.1039/C5cc00724K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C102 H72 N12 O12 Zn3, 3(C H Cl3) '
_chemical_formula_sum            'C105 H75 Cl9 N12 O12 Zn3'
_chemical_formula_weight         2211.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1355(4)
_cell_length_b                   21.5289(5)
_cell_length_c                   25.5659(6)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.28
_cell_volume                     9830.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            57850
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         14449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0983P)²+11.9448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                8518
_reflns_number_total             14449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00724k2.cif
_cod_data_source_block           compound5b
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7116849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.3682(2) 0.68660(19) 0.07207(15) 0.0414(9) Uani 1 1 d . . .
H1 H 0.3324 0.6642 0.0862 0.050 Uiso 1 1 calc R . .
C2 C 0.3985(3) 0.6679(2) 0.02734(16) 0.0483(11) Uani 1 1 d . . .
H2 H 0.3867 0.6322 0.0072 0.058 Uiso 1 1 calc R . .
C3 C 0.4484(2) 0.71245(18) 0.01963(15) 0.0415(9) Uani 1 1 d . . .
H3 H 0.4773 0.7131 -0.0071 0.050 Uiso 1 1 calc R . .
C4 C 0.44821(19) 0.75793(17) 0.05993(13) 0.0306(7) Uani 1 1 d . . .
C5 C 0.48751(19) 0.81371(17) 0.06597(13) 0.0292(7) Uani 1 1 d . . .
C6 C 0.47927(18) 0.86294(16) 0.10116(13) 0.0303(7) Uani 1 1 d . . .
C7 C 0.5200(2) 0.91902(18) 0.10541(15) 0.0393(9) Uani 1 1 d . . .
H7 H 0.5586 0.9289 0.0873 0.047 Uiso 1 1 calc R . .
C8 C 0.4927(2) 0.95631(18) 0.14095(15) 0.0392(9) Uani 1 1 d . . .
H8 H 0.5086 0.9962 0.1512 0.047 Uiso 1 1 calc R . .
C9 C 0.43550(18) 0.92194(16) 0.15889(13) 0.0289(7) Uani 1 1 d . . .
C10 C 0.54322(19) 0.82366(17) 0.02983(13) 0.0322(8) Uani 1 1 d . . .
C11 C 0.6091(2) 0.7919(2) 0.03773(17) 0.0517(12) Uani 1 1 d . . .
H11 H 0.6198 0.7644 0.0661 0.062 Uiso 1 1 calc R . .
C12 C 0.6605(3) 0.8000(2) 0.00400(17) 0.0547(12) Uani 1 1 d . . .
H12 H 0.7052 0.7778 0.0099 0.066 Uiso 1 1 calc R . .
C13 C 0.6463(2) 0.84061(18) -0.03806(14) 0.0339(8) Uani 1 1 d . . .
C14 C 0.5796(2) 0.8725(2) -0.04610(16) 0.0455(10) Uani 1 1 d . . .
H14 H 0.5688 0.8998 -0.0745 0.055 Uiso 1 1 calc R . .
C15 C 0.5282(2) 0.8643(2) -0.01231(16) 0.0483(11) Uani 1 1 d . . .
H15 H 0.4834 0.8863 -0.0182 0.058 Uiso 1 1 calc R . .
C16 C 0.7023(2) 0.84851(19) -0.07333(15) 0.0388(9) Uani 1 1 d . . .
C17 C 0.7317(3) 0.8995(2) -0.14783(19) 0.0596(13) Uani 1 1 d . . .
H17A H 0.7784 0.9140 -0.1281 0.089 Uiso 1 1 calc R . .
H17B H 0.7113 0.9304 -0.1733 0.089 Uiso 1 1 calc R . .
H17C H 0.7399 0.8618 -0.1660 0.089 Uiso 1 1 calc R . .
C18 C 0.38602(18) 0.94410(15) 0.19395(13) 0.0284(7) Uani 1 1 d . . .
C19 C 0.31225(19) 0.92306(16) 0.19500(14) 0.0321(7) Uani 1 1 d . . .
H19 H 0.2869 0.8916 0.1744 0.039 Uiso 1 1 calc R . .
C20 C 0.2855(2) 0.95816(16) 0.23233(15) 0.0337(8) Uani 1 1 d . . .
H20 H 0.2386 0.9546 0.2420 0.040 Uiso 1 1 calc R . .
C21 C 0.34260(18) 1.00099(15) 0.25366(13) 0.0285(7) Uani 1 1 d . . .
C22 C 0.33566(18) 1.04759(15) 0.29025(13) 0.0283(7) Uani 1 1 d . . .
C23 C 0.38786(19) 1.09278(16) 0.31022(14) 0.0314(7) Uani 1 1 d . . .
C24 C 0.3801(2) 1.14312(17) 0.34504(16) 0.0383(8) Uani 1 1 d . . .
H24 H 0.3379 1.1526 0.3596 0.046 Uiso 1 1 calc R . .
C25 C 0.4464(2) 1.17479(19) 0.35300(18) 0.0486(10) Uani 1 1 d . . .
H25 H 0.4580 1.2102 0.3737 0.058 Uiso 1 1 calc R . .
C26 C 0.4938(2) 1.14323(18) 0.32374(18) 0.0449(10) Uani 1 1 d . . .
H26 H 0.5428 1.1550 0.3225 0.054 Uiso 1 1 calc R . .
C27 C 0.26274(19) 1.04989(16) 0.31075(14) 0.0313(7) Uani 1 1 d . . .
C28 C 0.2535(2) 1.0120(2) 0.35276(17) 0.0484(10) Uani 1 1 d . . .
H28 H 0.2918 0.9854 0.3676 0.058 Uiso 1 1 calc R . .
C29 C 0.1875(3) 1.0135(2) 0.37301(19) 0.0530(11) Uani 1 1 d . . .
H29 H 0.1824 0.9888 0.4020 0.064 Uiso 1 1 calc R . .
C30 C 0.1299(2) 1.05093(19) 0.35065(19) 0.0493(11) Uani 1 1 d . . .
C31 C 0.1391(3) 1.0892(2) 0.3084(2) 0.0574(13) Uani 1 1 d . . .
H31 H 0.1004 1.1154 0.2933 0.069 Uiso 1 1 calc R . .
C32 C 0.2053(2) 1.0886(2) 0.28881(17) 0.0467(10) Uani 1 1 d . . .
H32 H 0.2112 1.1144 0.2607 0.056 Uiso 1 1 calc R . .
C33 C 0.0605(4) 1.0496(3) 0.3739(4) 0.1069(19) Uani 1 1 d . . .
C34 C -0.0640(4) 1.0781(3) 0.3659(3) 0.1069(19) Uani 1 1 d . . .
H34A H -0.0726 1.0375 0.3791 0.160 Uiso 1 1 calc R . .
H34B H -0.1060 1.0901 0.3396 0.160 Uiso 1 1 calc R . .
H34C H -0.0577 1.1074 0.3946 0.160 Uiso 1 1 calc R . .
C35 C 0.2138(2) 0.79648(18) 0.10706(14) 0.0361(8) Uani 1 1 d . . .
H35 H 0.2215 0.7963 0.0720 0.043 Uiso 1 1 calc R . .
C36 C 0.1459(2) 0.8132(2) 0.12279(16) 0.0427(9) Uani 1 1 d . . .
H36 H 0.1019 0.8252 0.1007 0.051 Uiso 1 1 calc R . .
C37 C 0.1574(2) 0.80825(18) 0.17665(15) 0.0377(8) Uani 1 1 d . . .
H37 H 0.1227 0.8172 0.1984 0.045 Uiso 1 1 calc R . .
C38 C 0.23150(19) 0.78712(16) 0.19349(13) 0.0297(7) Uani 1 1 d . . .
C39 C 0.26913(19) 0.77565(16) 0.24483(13) 0.0298(7) Uani 1 1 d . . .
C40 C 0.34493(19) 0.75788(16) 0.26047(13) 0.0299(7) Uani 1 1 d . . .
C41 C 0.3783(2) 0.73796(18) 0.31163(14) 0.0363(8) Uani 1 1 d . . .
H41 H 0.3541 0.7326 0.3405 0.044 Uiso 1 1 calc R . .
C42 C 0.4528(2) 0.72796(18) 0.31129(14) 0.0368(8) Uani 1 1 d . . .
H42 H 0.4884 0.7139 0.3395 0.044 Uiso 1 1 calc R . .
C43 C 0.46501(19) 0.74324(17) 0.25951(13) 0.0313(7) Uani 1 1 d . . .
C44 C 0.2272(2) 0.78741(16) 0.28969(14) 0.0317(7) Uani 1 1 d . . .
C45 C 0.2562(2) 0.83022(18) 0.32862(14) 0.0363(8) Uani 1 1 d . . .
H45 H 0.3016 0.8496 0.3269 0.044 Uiso 1 1 calc R . .
C46 C 0.2190(2) 0.84459(18) 0.36983(15) 0.0382(9) Uani 1 1 d . . .
H46 H 0.2391 0.8731 0.3958 0.046 Uiso 1 1 calc R . .
C47 C 0.1506(2) 0.81555(18) 0.37183(15) 0.0392(9) Uani 1 1 d . . .
C48 C 0.1220(2) 0.77346(19) 0.33364(17) 0.0449(10) Uani 1 1 d . . .
H48 H 0.0763 0.7545 0.3353 0.054 Uiso 1 1 calc R . .
C49 C 0.1596(2) 0.75842(18) 0.29246(16) 0.0384(9) Uani 1 1 d . . .
H49 H 0.1397 0.7293 0.2670 0.046 Uiso 1 1 calc R . .
C50 C 0.1062(3) 0.83184(19) 0.41415(16) 0.0453(10) Uani 1 1 d . . .
C51 C 0.0986(3) 0.8953(3) 0.4878(2) 0.0720(16) Uani 1 1 d . . .
H51A H 0.0506 0.9114 0.4719 0.108 Uiso 1 1 calc R . .
H51B H 0.1266 0.9271 0.5090 0.108 Uiso 1 1 calc R . .
H51C H 0.0919 0.8605 0.5100 0.108 Uiso 1 1 calc R . .
N1 N 0.39701(16) 0.73992(14) 0.09142(11) 0.0317(6) Uani 1 1 d . . .
N2 N 0.42707(15) 0.86551(13) 0.13506(10) 0.0276(6) Uani 1 1 d . . .
N3 N 0.40465(15) 0.99103(13) 0.22877(11) 0.0272(6) Uani 1 1 d . . .
N4 N 0.45982(16) 1.09454(13) 0.29809(13) 0.0342(7) Uani 1 1 d . . .
N5 N 0.26544(16) 0.78103(14) 0.14844(11) 0.0318(6) Uani 1 1 d . . .
N6 N 0.39964(16) 0.75988(13) 0.22833(11) 0.0290(6) Uani 1 1 d . . .
O1 O 0.76053(18) 0.8215(2) -0.06864(13) 0.0757(12) Uani 1 1 d . . .
O2 O 0.68034(15) 0.88812(14) -0.11227(11) 0.0485(7) Uani 1 1 d . . .
O3 O 0.0549(2) 1.0250(2) 0.4155(2) 0.1002(11) Uani 1 1 d . . .
O4 O 0.0032(2) 1.0771(2) 0.3422(2) 0.1002(11) Uani 1 1 d . . .
O5 O 0.04758(18) 0.80806(15) 0.41798(12) 0.0536(8) Uani 1 1 d . . .
O6 O 0.1391(2) 0.87563(15) 0.44645(13) 0.0622(9) Uani 1 1 d . . .
Zn1 Zn 0.37581(2) 0.787601(18) 0.153266(14) 0.02737(12) Uani 1 1 d . . .
Zn2 Zn 0.5000 1.03649(2) 0.2500 0.02783(14) Uani 1 2 d S . .
C52 C 0.3222(4) 0.9368(3) 0.0248(3) 0.0869(18) Uani 1 1 d . . .
H52 H 0.3563 0.9289 0.0583 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.36485(18) 0.99028(12) -0.00979(10) 0.1689(12) Uani 1 1 d . . .
Cl2 Cl 0.31048(8) 0.86707(8) -0.00968(7) 0.0810(4) Uani 1 1 d . . .
Cl3 Cl 0.23890(14) 0.96167(12) 0.04077(13) 0.1533(10) Uani 1 1 d . . .
C53 C -0.0050(14) 0.9468(5) 0.2621(7) 0.069(4) Uani 0.50 1 d P A -1
H53 H -0.0162 0.9913 0.2586 0.083 Uiso 0.50 1 calc PR A -1
Cl4 Cl -0.0132(2) 0.92408(18) 0.32566(14) 0.1054(12) Uani 0.50 1 d P A -1
Cl5 Cl 0.0867(3) 0.9354(3) 0.2523(3) 0.138(2) Uani 0.50 1 d P A -1
Cl6 Cl -0.0657(3) 0.9092(3) 0.2165(2) 0.146(2) Uani 0.50 1 d P A -1
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'
Cl Cl 0.1484 0.1585 '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 111.5(3) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
C3 C2 C1 106.3(3) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C3 C4 107.3(3) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N1 C4 C5 124.0(3) . .
N1 C4 C3 108.3(3) . .
C5 C4 C3 127.6(3) . .
C4 C5 C6 127.5(3) . .
C4 C5 C10 116.3(3) . .
C6 C5 C10 116.2(3) . .
N2 C6 C7 108.8(3) . .
N2 C6 C5 125.8(3) . .
C7 C6 C5 125.4(3) . .
C8 C7 C6 108.0(3) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 106.2(3) . .
C7 C8 H8 126.9 . .
C9 C8 H8 126.9 . .
N2 C9 C8 110.8(3) . .
N2 C9 C18 122.5(3) . .
C8 C9 C18 126.5(3) . .
C11 C10 C15 119.0(3) . .
C11 C10 C5 120.4(3) . .
C15 C10 C5 120.7(3) . .
C10 C11 C12 120.8(4) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 120.8(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C13 C12 118.4(3) . .
C14 C13 C16 122.0(3) . .
C12 C13 C16 119.6(3) . .
C13 C14 C15 120.8(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C10 C15 C14 120.3(4) . .
C10 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O1 C16 O2 122.5(3) . .
O1 C16 C13 124.9(4) . .
O2 C16 C13 112.6(3) . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 C19 110.8(3) . .
N3 C18 C9 122.8(3) . .
C19 C18 C9 126.3(3) . .
C20 C19 C18 106.6(3) . .
C20 C19 H19 126.7 . .
C18 C19 H19 126.7 . .
C19 C20 C21 107.6(3) . .
C19 C20 H20 126.2 . .
C21 C20 H20 126.2 . .
C22 C21 N3 126.0(3) . .
C22 C21 C20 125.5(3) . .
N3 C21 C20 108.3(3) . .
C23 C22 C21 128.0(3) . .
C23 C22 C27 115.6(3) . .
C21 C22 C27 116.4(3) . .
C22 C23 N4 122.8(3) . .
C22 C23 C24 128.8(3) . .
N4 C23 C24 108.4(3) . .
C25 C24 C23 107.0(3) . .
C25 C24 H24 126.5 . .
C23 C24 H24 126.5 . .
C24 C25 C26 106.4(3) . .
C24 C25 H25 126.8 . .
C26 C25 H25 126.8 . .
N4 C26 C25 111.7(3) . .
N4 C26 H26 124.1 . .
C25 C26 H26 124.1 . .
C32 C27 C28 119.3(3) . .
C32 C27 C22 121.8(3) . .
C28 C27 C22 119.0(3) . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 119.2(4) . .
C29 C30 C33 117.5(5) . .
C31 C30 C33 123.2(5) . .
C32 C31 C30 120.4(4) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C27 C32 C31 120.2(4) . .
C27 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
O3 C33 O4 123.4(5) . .
O3 C33 C30 124.7(6) . .
O4 C33 C30 111.9(6) . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 C36 111.6(3) . .
N5 C35 H35 124.2 . .
C36 C35 H35 124.2 . .
C37 C36 C35 106.4(4) . .
C37 C36 H36 126.8 . .
C35 C36 H36 126.8 . .
C36 C37 C38 107.6(3) . .
C36 C37 H37 126.2 . .
C38 C37 H37 126.2 . .
C39 C38 N5 123.0(3) . .
C39 C38 C37 129.0(3) . .
N5 C38 C37 108.0(3) . .
C38 C39 C40 127.4(3) . .
C38 C39 C44 117.3(3) . .
C40 C39 C44 115.1(3) . .
N6 C40 C41 108.7(3) . .
N6 C40 C39 125.5(3) . .
C41 C40 C39 125.7(3) . .
C42 C41 C40 107.9(3) . .
C42 C41 H41 126.0 . .
C40 C41 H41 126.0 . .
C41 C42 C43 106.5(3) . .
C41 C42 H42 126.8 . .
C43 C42 H42 126.8 . .
N6 C43 C42 110.3(3) . .
N6 C43 C43 122.3(4) . 2_655
C42 C43 C43 127.3(4) . 2_655
C49 C44 C45 119.2(3) . .
C49 C44 C39 122.1(3) . .
C45 C44 C39 118.6(3) . .
C46 C45 C44 121.4(3) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 118.8(3) . .
C45 C46 H46 120.6 . .
C47 C46 H46 120.6 . .
C48 C47 C46 120.0(3) . .
C48 C47 C50 119.0(4) . .
C46 C47 C50 120.9(4) . .
C47 C48 C49 121.3(3) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C48 C49 C44 119.2(4) . .
C48 C49 H49 120.4 . .
C44 C49 H49 120.4 . .
O5 C50 O6 124.2(3) . .
O5 C50 C47 123.7(4) . .
O6 C50 C47 112.1(3) . .
O6 C51 H51A 109.5 . .
O6 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O6 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C1 N1 C4 106.6(3) . .
C1 N1 Zn1 129.1(2) . .
C4 N1 Zn1 124.2(2) . .
C9 N2 C6 106.2(3) . .
C9 N2 Zn1 131.6(2) . .
C6 N2 Zn1 120.2(2) . .
C18 N3 C21 106.6(3) . .
C18 N3 Zn2 131.1(2) . .
C21 N3 Zn2 122.1(2) . .
C26 N4 C23 106.4(3) . .
C26 N4 Zn2 128.0(3) . .
C23 N4 Zn2 125.5(2) . .
C35 N5 C38 106.3(3) . .
C35 N5 Zn1 126.5(2) . .
C38 N5 Zn1 121.5(2) . .
C43 N6 C40 106.5(3) . .
C43 N6 Zn1 132.0(2) . .
C40 N6 Zn1 121.4(2) . .
C16 O2 C17 116.5(3) . .
C33 O4 C34 112.0(5) . .
C50 O6 C51 115.6(3) . .
N1 Zn1 N6 125.25(12) . .
N1 Zn1 N5 104.29(12) . .
N6 Zn1 N5 94.95(12) . .
N1 Zn1 N2 94.93(11) . .
N6 Zn1 N2 116.29(11) . .
N5 Zn1 N2 123.06(12) . .
N4 Zn2 N4 101.67(18) 2_655 .
N4 Zn2 N3 94.83(11) 2_655 2_655
N4 Zn2 N3 122.72(12) . 2_655
N4 Zn2 N3 122.72(12) 2_655 .
N4 Zn2 N3 94.83(11) . .
N3 Zn2 N3 120.73(16) 2_655 .
Cl1 C52 Cl3 114.1(4) . .
Cl1 C52 Cl2 110.1(4) . .
Cl3 C52 Cl2 110.8(4) . .
Cl1 C52 H52 107.2 . .
Cl3 C52 H52 107.2 . .
Cl2 C52 H52 107.2 . .
Cl6 C53 Cl4 111.5(8) . .
Cl6 C53 Cl5 111.2(7) . .
Cl4 C53 Cl5 109.6(14) . .
Cl6 C53 H53 108.1 . .
Cl4 C53 H53 108.1 . .
Cl5 C53 H53 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.321(5) .
C1 C2 1.411(5) .
C1 H1 0.9300 .
C2 C3 1.355(5) .
C2 H2 0.9300 .
C3 C4 1.422(5) .
C3 H3 0.9300 .
C4 N1 1.386(4) .
C4 C5 1.391(5) .
C5 C6 1.415(5) .
C5 C10 1.498(4) .
C6 N2 1.391(4) .
C6 C7 1.410(5) .
C7 C8 1.368(5) .
C7 H7 0.9300 .
C8 C9 1.414(5) .
C8 H8 0.9300 .
C9 N2 1.356(4) .
C9 C18 1.455(5) .
C10 C11 1.362(5) .
C10 C15 1.377(5) .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.375(5) .
C12 H12 0.9300 .
C13 C14 1.374(5) .
C13 C16 1.480(5) .
C14 C15 1.389(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O1 1.193(5) .
C16 O2 1.319(5) .
C17 O2 1.432(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N3 1.350(4) .
C18 C19 1.417(5) .
C19 C20 1.370(5) .
C19 H19 0.9300 .
C20 C21 1.422(5) .
C20 H20 0.9300 .
C21 C22 1.392(5) .
C21 N3 1.402(4) .
C22 C23 1.391(5) .
C22 C27 1.505(4) .
C23 N4 1.393(4) .
C23 C24 1.425(5) .
C24 C25 1.366(6) .
C24 H24 0.9300 .
C25 C26 1.408(6) .
C25 H25 0.9300 .
C26 N4 1.329(5) .
C26 H26 0.9300 .
C27 C32 1.375(5) .
C27 C28 1.381(5) .
C28 C29 1.385(5) .
C28 H28 0.9300 .
C29 C30 1.364(6) .
C29 H29 0.9300 .
C30 C31 1.392(6) .
C30 C33 1.481(6) .
C31 C32 1.380(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O3 1.209(8) .
C33 O4 1.340(9) .
C34 O4 1.451(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N5 1.328(5) .
C35 C36 1.406(5) .
C35 H35 0.9300 .
C36 C37 1.361(5) .
C36 H36 0.9300 .
C37 C38 1.414(5) .
C37 H37 0.9300 .
C38 C39 1.392(5) .
C38 N5 1.403(4) .
C39 C40 1.416(5) .
C39 C44 1.504(4) .
C40 N6 1.395(4) .
C40 C41 1.409(5) .
C41 C42 1.369(5) .
C41 H41 0.9300 .
C42 C43 1.418(5) .
C42 H42 0.9300 .
C43 N6 1.357(5) .
C43 C43 1.436(7) 2_655
C44 C49 1.389(5) .
C44 C45 1.391(5) .
C45 C46 1.381(5) .
C45 H45 0.9300 .
C46 C47 1.398(5) .
C46 H46 0.9300 .
C47 C48 1.367(6) .
C47 C50 1.499(5) .
C48 C49 1.389(5) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 O5 1.199(5) .
C50 O6 1.325(5) .
C51 O6 1.452(5) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
N1 Zn1 1.978(3) .
N2 Zn1 2.011(3) .
N3 Zn2 1.979(3) .
N4 Zn2 1.979(3) .
N5 Zn1 1.989(3) .
N6 Zn1 1.984(3) .
Zn2 N4 1.979(3) 2_655
Zn2 N3 1.979(3) 2_655
C52 Cl1 1.715(7) .
C52 Cl3 1.718(7) .
C52 Cl2 1.736(7) .
C52 H52 0.9800 .
C53 Cl6 1.67(2) .
C53 Cl4 1.729(15) .
C53 Cl5 1.74(2) .
C53 H53 0.9800 .
