#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:48:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179425 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332268
loop_
_publ_author_name
'Goslinski, Tomasz'
'Zhong, Chang'
'Fuchter, Matthew J.'
'Stern, Charlotte L.'
'White, Andrew J. P.'
'Barrett, Anthony G. M.'
'Hoffman, Brian M.'
_publ_section_title
;
 Porphyrazines as Molecular Scaffolds:  Flexible Syntheses of Novel
 Multimetallic Complexes
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3686
_journal_page_last               3694
_journal_paper_doi               10.1021/ic060176n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C46 H70 N10 O6 S Zn'
_chemical_formula_weight         956.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.726(3)
_cell_angle_beta                 95.645(4)
_cell_angle_gamma                100.672(4)
_cell_formula_units_Z            2
_cell_length_a                   11.170(3)
_cell_length_b                   16.138(4)
_cell_length_c                   16.255(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2540.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23380
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platey needle'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    idealized
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                7687
_reflns_number_total             11882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060176nsup1.cif
_cod_data_source_block           Compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2540.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332268
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30472(4) 0.99607(3) 0.99972(3) 0.02199(15) Uani 1 1 d . . .
S1 S 0.08518(9) 1.07411(7) 1.12396(7) 0.0277(2) Uani 1 1 d . . .
O1 O 0.0561(3) 0.6878(2) 0.5307(2) 0.0333(7) Uani 1 1 d . . .
O2 O -0.0697(6) 0.8724(3) 0.5271(3) 0.0822(17) Uani 1 1 d . . .
O3 O -0.1305(3) 0.6762(2) 0.6556(2) 0.0331(7) Uani 1 1 d . . .
O4 O -0.0066(3) 0.4802(2) 0.6286(2) 0.0362(7) Uani 1 1 d . . .
O5 O 0.1352(3) 1.0036(2) 1.0475(2) 0.0295(7) Uani 1 1 d . . .
N1 N 0.4381(3) 1.0849(2) 1.1115(2) 0.0230(7) Uani 1 1 d . . .
N2 N 0.3267(3) 1.0940(2) 0.9548(2) 0.0229(7) Uani 1 1 d . . .
N3 N 0.2340(3) 0.9002(2) 0.8673(2) 0.0222(7) Uani 1 1 d . . .
N4 N 0.3374(3) 0.8905(2) 1.0238(2) 0.0241(7) Uani 1 1 d . . .
N5 N 0.4499(3) 1.2288(2) 1.0961(2) 0.0255(7) Uani 1 1 d . . .
N6 N 0.1927(3) 1.0042(2) 0.8023(2) 0.0222(7) Uani 1 1 d . . .
N7 N 0.2196(3) 0.7558(2) 0.8803(2) 0.0242(7) Uani 1 1 d . . .
N8 N 0.4607(3) 0.9818(2) 1.1802(2) 0.0266(7) Uani 1 1 d . . .
N9 N 0.0511(3) 0.8329(2) 0.6416(2) 0.0248(7) Uani 1 1 d . . .
N10 N 0.0630(3) 0.6627(2) 0.6980(2) 0.0241(7) Uani 1 1 d . . .
C1 C 0.4747(4) 1.1803(3) 1.1421(3) 0.0252(8) Uani 1 1 d . . .
C2 C 0.3793(4) 1.1883(3) 1.0108(3) 0.0240(8) Uani 1 1 d . . .
C3 C 0.3427(4) 1.2434(3) 0.9652(3) 0.0257(8) Uani 1 1 d . . .
C4 C 0.2641(4) 1.1794(3) 0.8823(3) 0.0253(8) Uani 1 1 d . . .
C5 C 0.2570(4) 1.0852(3) 0.8760(3) 0.0229(8) Uani 1 1 d . . .
C6 C 0.1844(3) 0.9194(3) 0.7998(3) 0.0218(8) Uani 1 1 d . . .
C7 C 0.1133(4) 0.8308(3) 0.7203(3) 0.0231(8) Uani 1 1 d . . .
C8 C 0.1207(4) 0.7595(3) 0.7425(3) 0.0232(8) Uani 1 1 d . . .
C9 C 0.1978(4) 0.8055(3) 0.8357(3) 0.0233(8) Uani 1 1 d . . .
C10 C 0.2852(4) 0.7968(3) 0.9679(3) 0.0245(8) Uani 1 1 d . . .
C11 C 0.3110(4) 0.7417(3) 1.0163(3) 0.0267(9) Uani 1 1 d . . .
C12 C 0.3790(4) 0.8058(3) 1.1019(3) 0.0296(9) Uani 1 1 d . . .
C13 C 0.3961(4) 0.9004(3) 1.1058(3) 0.0273(9) Uani 1 1 d . . .
C14 C 0.4792(4) 1.0666(3) 1.1816(3) 0.0249(8) Uani 1 1 d . . .
C15 C 0.5475(4) 1.1573(3) 1.2624(3) 0.0290(9) Uani 1 1 d . . .
C16 C 0.5449(4) 1.2263(3) 1.2380(3) 0.0265(9) Uani 1 1 d . . .
C17 C 0.0225(4) 0.7610(3) 0.5535(3) 0.0293(9) Uani 1 1 d . . .
C18 C -0.0608(5) 0.7767(4) 0.4834(3) 0.0456(13) Uani 1 1 d . . .
C19 C -0.1904(6) 0.7098(6) 0.4606(5) 0.079(2) Uani 1 1 d . . .
H19A H -0.2244 0.7270 0.5174 0.119 Uiso 1 1 calc R . .
H19B H -0.1835 0.6440 0.4359 0.119 Uiso 1 1 calc R . .
H19C H -0.2457 0.7158 0.4139 0.119 Uiso 1 1 calc R . .
C20 C -0.0061(7) 0.7550(4) 0.3975(4) 0.0656(19) Uani 1 1 d . . .
H20A H -0.0597 0.7640 0.3523 0.098 Uiso 1 1 calc R . .
H20B H 0.0003 0.6890 0.3699 0.098 Uiso 1 1 calc R . .
H20C H 0.0769 0.7978 0.4146 0.098 Uiso 1 1 calc R . .
C21 C -0.0607(4) 0.6272(3) 0.6595(3) 0.0257(8) Uani 1 1 d . . .
C22 C -0.1104(4) 0.5213(3) 0.6291(3) 0.0287(9) Uani 1 1 d . . .
C23 C -0.1951(4) 0.4745(3) 0.5349(3) 0.0371(11) Uani 1 1 d . . .
H23A H -0.1477 0.4795 0.4889 0.056 Uiso 1 1 calc R . .
H23B H -0.2624 0.5063 0.5375 0.056 Uiso 1 1 calc R . .
H23C H -0.2304 0.4074 0.5170 0.056 Uiso 1 1 calc R . .
C24 C -0.1793(5) 0.5139(3) 0.7031(4) 0.0421(12) Uani 1 1 d . . .
H24A H -0.2142 0.4468 0.6856 0.063 Uiso 1 1 calc R . .
H24B H -0.2467 0.5460 0.7080 0.063 Uiso 1 1 calc R . .
H24C H -0.1214 0.5443 0.7634 0.063 Uiso 1 1 calc R . .
C25 C 0.3867(4) 1.3485(3) 1.0063(3) 0.0324(10) Uani 1 1 d . . .
H25A H 0.3695 1.3674 0.9569 0.039 Uiso 1 1 calc R . .
H25B H 0.4779 1.3674 1.0287 0.039 Uiso 1 1 calc R . .
C26 C 0.3266(6) 1.4031(3) 1.0872(4) 0.0477(13) Uani 1 1 d . . .
H26A H 0.2373 1.3928 1.0634 0.057 Uiso 1 1 calc R . .
H26B H 0.3330 1.3783 1.1331 0.057 Uiso 1 1 calc R . .
C27 C 0.3896(8) 1.5096(4) 1.1353(4) 0.074(2) Uani 1 1 d . . .
H27A H 0.4771 1.5201 1.1616 0.111 Uiso 1 1 calc R . .
H27B H 0.3476 1.5428 1.1854 0.111 Uiso 1 1 calc R . .
H27C H 0.3844 1.5340 1.0897 0.111 Uiso 1 1 calc R . .
C28 C 0.1912(4) 1.1985(3) 0.8133(3) 0.0302(9) Uani 1 1 d . . .
H28A H 0.1701 1.1414 0.7517 0.036 Uiso 1 1 calc R . .
H28B H 0.2434 1.2514 0.8071 0.036 Uiso 1 1 calc R . .
C29 C 0.0714(5) 1.2244(4) 0.8416(4) 0.0402(11) Uani 1 1 d . . .
H29A H 0.0327 1.2446 0.7983 0.048 Uiso 1 1 calc R . .
H29B H 0.0922 1.2789 0.9050 0.048 Uiso 1 1 calc R . .
C30 C -0.0229(5) 1.1417(4) 0.8408(5) 0.0531(14) Uani 1 1 d . . .
H30A H -0.0470 1.0885 0.7776 0.080 Uiso 1 1 calc R . .
H30B H -0.0967 1.1626 0.8610 0.080 Uiso 1 1 calc R . .
H30C H 0.0149 1.1212 0.8834 0.080 Uiso 1 1 calc R . .
C31 C 0.2677(4) 0.6366(3) 0.9714(3) 0.0356(10) Uani 1 1 d . . .
H31A H 0.3081 0.6135 1.0114 0.043 Uiso 1 1 calc R . .
H31B H 0.2947 0.6099 0.9110 0.043 Uiso 1 1 calc R . .
C32 C 0.1252(5) 0.5989(4) 0.9542(4) 0.0500(14) Uani 1 1 d . . .
H32A H 0.0988 0.6208 1.0149 0.060 Uiso 1 1 calc R . .
H32B H 0.0843 0.6261 0.9186 0.060 Uiso 1 1 calc R . .
C33 C 0.0826(7) 0.4920(4) 0.9014(5) 0.074(2) Uani 1 1 d . . .
H33A H 0.1090 0.4698 0.8414 0.111 Uiso 1 1 calc R . .
H33B H -0.0084 0.4720 0.8907 0.111 Uiso 1 1 calc R . .
H33C H 0.1193 0.4646 0.9379 0.111 Uiso 1 1 calc R . .
C34 C 0.4321(5) 0.7891(4) 1.1801(4) 0.0425(12) Uani 1 1 d . . .
H34A H 0.4597 0.7296 1.1534 0.051 Uiso 1 1 calc R . .
H34B H 0.5064 0.8418 1.2189 0.051 Uiso 1 1 calc R . .
C35 C 0.3435(11) 0.7820(8) 1.2410(6) 0.103(4) Uani 1 1 d . . .
C36A C 0.2434(13) 0.7333(9) 1.2237(9) 0.057(2) Uani 0.513(10) 1 d P . .
C36B C 0.3693(12) 0.7561(9) 1.3161(9) 0.057(2) Uani 0.487(10) 1 d P . .
C37 C 0.6060(5) 1.1646(4) 1.3539(3) 0.0444(13) Uani 1 1 d . . .
C38A C 0.4997(11) 1.2278(6) 1.4424(5) 0.058(2) Uani 0.612(9) 1 d P . .
C38B C 0.5258(17) 1.1453(9) 1.4099(8) 0.058(2) Uani 0.388(9) 1 d P . .
C39 C 0.5773(17) 1.2387(9) 1.5313(9) 0.185(7) Uani 1 1 d . . .
C40 C 0.5966(4) 1.3320(3) 1.2916(3) 0.0317(10) Uani 1 1 d . . .
H40A H 0.6405 1.3545 1.2522 0.038 Uiso 1 1 calc R . .
H40B H 0.6583 1.3469 1.3473 0.038 Uiso 1 1 calc R . .
C41 C 0.4961(5) 1.3857(3) 1.3226(4) 0.0440(12) Uani 1 1 d . . .
H41A H 0.4278 1.3632 1.2683 0.053 Uiso 1 1 calc R . .
H41B H 0.4613 1.3707 1.3697 0.053 Uiso 1 1 calc R . .
C42 C 0.5459(6) 1.4932(4) 1.3639(4) 0.0584(16) Uani 1 1 d . . .
H42A H 0.6146 1.5157 1.4171 0.088 Uiso 1 1 calc R . .
H42B H 0.4793 1.5242 1.3849 0.088 Uiso 1 1 calc R . .
H42C H 0.5759 1.5088 1.3164 0.088 Uiso 1 1 calc R . .
C43 C 0.1985(4) 1.1232(3) 1.2293(3) 0.0350(10) Uani 1 1 d . . .
H43A H 0.2118 1.0721 1.2436 0.053 Uiso 1 1 calc R . .
H43B H 0.1690 1.1692 1.2804 0.053 Uiso 1 1 calc R . .
H43C H 0.2770 1.1552 1.2216 0.053 Uiso 1 1 calc R . .
C44 C 0.1046(5) 1.1775(3) 1.1069(3) 0.0352(10) Uani 1 1 d . . .
H44A H 0.1891 1.1947 1.0974 0.053 Uiso 1 1 calc R . .
H44B H 0.0911 1.2302 1.1619 0.053 Uiso 1 1 calc R . .
H44C H 0.0442 1.1642 1.0519 0.053 Uiso 1 1 calc R . .
S2 S 0.7746(4) 1.0236(2) 0.4753(3) 0.0813(8) Uani 0.611(3) 1 d P A 1
O6 O 0.6454(8) 0.9453(5) 0.4940(6) 0.0813(8) Uani 0.611(3) 1 d P A 1
C45 C 0.8943(12) 0.9925(8) 0.4591(9) 0.0813(8) Uani 0.611(3) 1 d P A 1
C46 C 0.6578(13) 0.9388(8) 0.3784(10) 0.0813(8) Uani 0.611(3) 1 d P A 1
S3 S 0.7044(6) 1.0432(4) 0.5058(4) 0.0813(8) Uani 0.389(3) 1 d P A 2
O7 O 0.7467(12) 1.0054(8) 0.5830(10) 0.0813(8) Uani 0.389(3) 1 d P A 2
C47 C 0.5469(18) 0.9956(13) 0.4982(16) 0.0813(8) Uani 0.389(3) 1 d P . 2
C48 C 0.739(2) 0.9539(13) 0.4166(16) 0.0813(8) Uani 0.389(3) 1 d 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'
S S 0.1246 0.1234 '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
N4 Zn1 N3 87.97(14) .
N4 Zn1 N2 158.85(14) .
N3 Zn1 N2 86.90(13) .
N4 Zn1 N1 87.65(14) .
N3 Zn1 N1 156.55(14) .
N2 Zn1 N1 88.93(14) .
N4 Zn1 O5 98.19(13) .
N3 Zn1 O5 98.11(12) .
N2 Zn1 O5 102.85(13) .
N1 Zn1 O5 105.32(12) .
O5 S1 C43 107.27(19) .
O5 S1 C44 106.2(2) .
C43 S1 C44 98.1(2) .
S1 O5 Zn1 138.28(18) .
C14 N1 C1 108.2(3) .
C14 N1 Zn1 125.3(3) .
C1 N1 Zn1 124.0(3) .
C2 N2 C5 107.5(3) .
C2 N2 Zn1 124.0(3) .
C5 N2 Zn1 124.9(3) .
C9 N3 C6 107.5(3) .
C9 N3 Zn1 125.3(3) .
C6 N3 Zn1 125.1(3) .
C10 N4 C13 107.8(3) .
C10 N4 Zn1 125.6(3) .
C13 N4 Zn1 125.6(3) .
C2 N5 C1 123.5(4) .
C5 N6 C6 122.2(3) .
C9 N7 C10 122.5(4) .
C14 N8 C13 123.2(4) .
C17 N9 C7 125.5(3) .
C21 N10 C8 122.9(3) .
N5 C1 N1 127.7(4) .
N5 C1 C16 122.9(4) .
N1 C1 C16 109.3(4) .
N5 C2 N2 127.4(4) .
N5 C2 C3 122.8(4) .
N2 C2 C3 109.7(3) .
C4 C3 C2 106.6(3) .
C4 C3 C25 129.7(4) .
C2 C3 C25 123.7(4) .
C3 C4 C5 106.3(4) .
C3 C4 C28 128.5(4) .
C5 C4 C28 125.1(4) .
N6 C5 N2 126.6(4) .
N6 C5 C4 123.6(4) .
N2 C5 C4 109.8(3) .
N6 C6 N3 128.1(4) .
N6 C6 C7 122.7(4) .
N3 C6 C7 109.2(3) .
C8 C7 N9 133.2(4) .
C8 C7 C6 107.1(3) .
N9 C7 C6 119.6(3) .
C7 C8 N10 132.7(4) .
C7 C8 C9 105.7(3) .
N10 C8 C9 121.4(4) .
N7 C9 N3 128.2(4) .
N7 C9 C8 121.2(4) .
N3 C9 C8 110.5(3) .
N7 C10 N4 127.4(4) .
N7 C10 C11 122.4(4) .
N4 C10 C11 110.2(4) .
C12 C11 C10 106.1(4) .
C12 C11 C31 131.6(4) .
C10 C11 C31 122.4(4) .
C11 C12 C13 106.8(4) .
C11 C12 C34 129.1(4) .
C13 C12 C34 124.0(4) .
N8 C13 N4 127.0(4) .
N8 C13 C12 123.9(4) .
N4 C13 C12 109.2(4) .
N8 C14 N1 127.0(4) .
N8 C14 C15 124.6(4) .
N1 C14 C15 108.5(4) .
C16 C15 C14 107.3(4) .
C16 C15 C37 129.3(4) .
C14 C15 C37 123.4(4) .
C15 C16 C1 106.7(4) .
C15 C16 C40 131.3(4) .
C1 C16 C40 122.0(4) .
O1 C17 N9 123.6(4) .
O1 C17 C18 121.7(4) .
N9 C17 C18 114.7(4) .
O2 C18 C20 111.6(5) .
O2 C18 C17 108.3(4) .
C20 C18 C17 109.3(5) .
O2 C18 C19 109.1(6) .
C20 C18 C19 111.5(5) .
C17 C18 C19 106.9(4) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
O3 C21 N10 123.7(4) .
O3 C21 C22 121.3(4) .
N10 C21 C22 114.8(3) .
O4 C22 C23 112.0(4) .
O4 C22 C24 108.2(4) .
C23 C22 C24 111.5(4) .
O4 C22 C21 108.6(3) .
C23 C22 C21 109.6(4) .
C24 C22 C21 106.8(3) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C3 C25 C26 114.2(4) .
C3 C25 H25A 108.7 .
C26 C25 H25A 108.7 .
C3 C25 H25B 108.7 .
C26 C25 H25B 108.7 .
H25A C25 H25B 107.6 .
C27 C26 C25 111.3(5) .
C27 C26 H26A 109.4 .
C25 C26 H26A 109.4 .
C27 C26 H26B 109.4 .
C25 C26 H26B 109.4 .
H26A C26 H26B 108.0 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C4 C28 C29 112.4(4) .
C4 C28 H28A 109.1 .
C29 C28 H28A 109.1 .
C4 C28 H28B 109.1 .
C29 C28 H28B 109.1 .
H28A C28 H28B 107.8 .
C28 C29 C30 112.9(4) .
C28 C29 H29A 109.0 .
C30 C29 H29A 109.0 .
C28 C29 H29B 109.0 .
C30 C29 H29B 109.0 .
H29A C29 H29B 107.8 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C11 C31 C32 113.8(4) .
C11 C31 H31A 108.8 .
C32 C31 H31A 108.8 .
C11 C31 H31B 108.8 .
C32 C31 H31B 108.8 .
H31A C31 H31B 107.7 .
C33 C32 C31 112.8(5) .
C33 C32 H32A 109.0 .
C31 C32 H32A 109.0 .
C33 C32 H32B 109.0 .
C31 C32 H32B 109.0 .
H32A C32 H32B 107.8 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C35 C34 C12 114.0(5) .
C35 C34 H34A 108.7 .
C12 C34 H34A 108.7 .
C35 C34 H34B 108.7 .
C12 C34 H34B 108.7 .
H34A C34 H34B 107.6 .
C36A C35 C36B 85.8(9) .
C36A C35 C34 131.5(11) .
C36B C35 C34 124.1(8) .
C35 C36A C36B 54.1(7) .
C35 C36B C36A 40.0(6) .
C38B C37 C15 118.2(7) .
C38B C37 C38A 40.4(6) .
C15 C37 C38A 104.0(4) .
C38B C38A C39 80.2(9) .
C38B C38A C37 45.0(9) .
C39 C38A C37 97.5(9) .
C38A C38B C37 94.6(10) .
C38A C38B C39 55.3(7) .
C37 C38B C39 109.8(10) .
C38A C39 C38B 44.4(6) .
C16 C40 C41 112.9(4) .
C16 C40 H40A 109.0 .
C41 C40 H40A 109.0 .
C16 C40 H40B 109.0 .
C41 C40 H40B 109.0 .
H40A C40 H40B 107.8 .
C42 C41 C40 112.7(4) .
C42 C41 H41A 109.1 .
C40 C41 H41A 109.1 .
C42 C41 H41B 109.1 .
C40 C41 H41B 109.1 .
H41A C41 H41B 107.8 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
S1 C43 H43A 109.5 .
S1 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
S1 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
S1 C44 H44A 109.5 .
S1 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
S1 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C45 S2 C46 106.3(7) .
C45 S2 O6 118.3(6) .
C46 S2 O6 61.2(6) .
C46 O6 S2 56.5(5) .
S2 C46 O6 62.3(5) .
O7 S3 C48 93.4(8) .
O7 S3 C47 90.8(9) .
C48 S3 C47 102.0(11) .
C47 C47 S3 150(3) 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.992(3) .
Zn1 N3 1.993(3) .
Zn1 N2 1.997(3) .
Zn1 N1 1.998(3) .
Zn1 O5 2.121(3) .
S1 O5 1.515(3) .
S1 C43 1.785(5) .
S1 C44 1.785(5) .
O1 C17 1.219(5) .
O2 C18 1.421(6) .
O3 C21 1.224(5) .
O4 C22 1.437(5) .
N1 C14 1.354(5) .
N1 C1 1.359(5) .
N2 C2 1.360(5) .
N2 C5 1.368(5) .
N3 C9 1.346(5) .
N3 C6 1.360(5) .
N4 C10 1.352(5) .
N4 C13 1.357(5) .
N5 C2 1.334(5) .
N5 C1 1.341(5) .
N6 C5 1.335(5) .
N6 C6 1.336(5) .
N7 C9 1.330(5) .
N7 C10 1.342(5) .
N8 C14 1.335(5) .
N8 C13 1.345(6) .
N9 C17 1.353(5) .
N9 C7 1.410(5) .
N10 C21 1.362(5) .
N10 C8 1.390(5) .
C1 C16 1.460(6) .
C2 C3 1.468(6) .
C3 C4 1.369(6) .
C3 C25 1.487(6) .
C4 C5 1.464(5) .
C4 C28 1.494(6) .
C6 C7 1.455(5) .
C7 C8 1.361(6) .
C8 C9 1.455(6) .
C10 C11 1.467(6) .
C11 C12 1.355(6) .
C11 C31 1.482(6) .
C12 C13 1.475(6) .
C12 C34 1.499(6) .
C14 C15 1.473(6) .
C15 C16 1.339(6) .
C15 C37 1.510(6) .
C16 C40 1.499(6) .
C17 C18 1.536(6) .
C18 C20 1.506(8) .
C18 C19 1.538(9) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.529(6) .
C22 C23 1.502(6) .
C22 C24 1.526(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.529(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.528(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.530(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.534(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.545(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.506(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.490(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36A 1.170(15) .
C35 C36B 1.473(13) .
C36A C36B 1.813(19) .
C37 C38B 1.426(18) .
C37 C38A 2.008(13) .
C38A C38B 1.304(17) .
C38A C39 1.532(16) .
C38B C39 1.836(17) .
C40 C41 1.535(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.527(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
S2 C45 1.520(13) .
S2 C46 1.765(13) .
S2 O6 1.875(10) .
O6 C46 1.856(17) .
S3 O7 1.681(14) .
S3 C48 1.68(2) .
S3 C47 1.75(2) .
C47 C47 1.09(4) 2_676
