#------------------------------------------------------------------------------
#$Date: 2019-05-08 01:30:27 +0300 (Wed, 08 May 2019) $
#$Revision: 214979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550981.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_1550981
loop_
_publ_author_name
'Kiernicki, John J.'
'Shanahan, James P.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Tuning ligand field strength with pendent Lewis acids: access to high
 spin iron hydrides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00561G
_journal_year                    2019
_chemical_formula_sum            'C53 H73 B2 N5 S2 Zn'
_chemical_formula_weight         931.27
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2018/3
_audit_update_record
;
2018-12-10 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4440(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8971(10)
_cell_length_b                   11.5743(5)
_cell_length_c                   19.0415(7)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0333
_cell_measurement_theta_min      3.1103
_cell_volume                     4935.0(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            146991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.207
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+4.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             9441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00561g2.cif
_cod_data_source_block           JK2357_0m
_cod_database_code               1550981
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.000000 -0.35446(13) 0.250000 0.0250(3) Uani 1 2 d S T P
H1 H 0.000002 -0.436539 0.249998 0.030 Uiso 1 2 calc R U P
C2 C 0.04645(5) -0.29439(10) 0.30217(7) 0.0247(2) Uani 1 1 d . . .
H2 H 0.078456 -0.334449 0.338103 0.030 Uiso 1 1 calc R U .
C3 C 0.04499(5) -0.17427(9) 0.30055(6) 0.01905(18) Uani 1 1 d . . .
C4 C 0.09024(5) -0.10059(9) 0.35321(6) 0.01897(18) Uani 1 1 d . . .
C5 C 0.14448(5) -0.12554(9) 0.41032(6) 0.02078(19) Uani 1 1 d . . .
H5 H 0.162386 -0.199344 0.423930 0.025 Uiso 1 1 calc R U .
C6 C 0.16667(5) -0.02001(9) 0.44292(6) 0.01920(18) Uani 1 1 d . . .
C7 C 0.22392(5) 0.00634(10) 0.50742(6) 0.0230(2) Uani 1 1 d . . .
C8 C 0.21073(6) 0.06278(12) 0.57316(7) 0.0302(2) Uani 1 1 d . . .
H8A H 0.193545 0.139690 0.558205 0.045 Uiso 1 1 calc R U .
H8B H 0.247906 0.069806 0.616277 0.045 Uiso 1 1 calc R U .
H8C H 0.182340 0.014792 0.586851 0.045 Uiso 1 1 calc R U .
C9 C 0.25647(6) -0.10789(11) 0.53651(8) 0.0343(3) Uani 1 1 d . . .
H9A H 0.264945 -0.147267 0.495766 0.051 Uiso 1 1 calc R U .
H9B H 0.231195 -0.157320 0.554802 0.051 Uiso 1 1 calc R U .
H9C H 0.294048 -0.091982 0.577537 0.051 Uiso 1 1 calc R U .
C10 C 0.26577(6) 0.08033(12) 0.48032(8) 0.0322(3) Uani 1 1 d . . .
H10A H 0.273710 0.040361 0.439407 0.048 Uiso 1 1 calc R U .
H10B H 0.303448 0.092840 0.521891 0.048 Uiso 1 1 calc R U .
H10C H 0.246834 0.155009 0.462385 0.048 Uiso 1 1 calc R U .
C11 C 0.12326(5) 0.18566(9) 0.41855(6) 0.0223(2) Uani 1 1 d . . .
H11A H 0.162580 0.211641 0.453549 0.027 Uiso 1 1 calc R U .
H11B H 0.093287 0.199941 0.442627 0.027 Uiso 1 1 calc R U .
C12 C 0.10692(5) 0.25573(9) 0.34647(6) 0.02164(19) Uani 1 1 d . . .
H12A H 0.109183 0.338835 0.359473 0.026 Uiso 1 1 calc R U .
H12B H 0.064973 0.238449 0.315444 0.026 Uiso 1 1 calc R U .
C13 C 0.14624(5) 0.23369(10) 0.29934(6) 0.0226(2) Uani 1 1 d . . .
H13A H 0.158451 0.151486 0.304468 0.027 Uiso 1 1 calc R U .
H13B H 0.182888 0.281078 0.319429 0.027 Uiso 1 1 calc R U .
C14 C 0.07984(5) 0.38792(10) 0.19453(7) 0.0247(2) Uani 1 1 d . . .
H14 H 0.051457 0.391126 0.222581 0.030 Uiso 1 1 calc R U .
C15 C 0.12907(6) 0.47958(11) 0.22804(8) 0.0297(2) Uani 1 1 d . . .
H15A H 0.110590 0.557181 0.217490 0.036 Uiso 1 1 calc R U .
H15B H 0.145250 0.469731 0.283148 0.036 Uiso 1 1 calc R U .
C16 C 0.18128(7) 0.47513(12) 0.19849(9) 0.0347(3) Uani 1 1 d . . .
H16A H 0.168622 0.513424 0.148899 0.042 Uiso 1 1 calc R U .
H16B H 0.214971 0.520209 0.232819 0.042 Uiso 1 1 calc R U .
C17 C 0.20381(6) 0.35312(12) 0.19047(8) 0.0321(3) Uani 1 1 d . . .
H17A H 0.231006 0.327569 0.240329 0.038 Uiso 1 1 calc R U .
H17B H 0.227574 0.357633 0.157128 0.038 Uiso 1 1 calc R U .
C18 C 0.15492(5) 0.25970(11) 0.15917(7) 0.0262(2) Uani 1 1 d . . .
H18 H 0.174748 0.182403 0.165325 0.031 Uiso 1 1 calc R U .
C19 C 0.11805(6) 0.27743(13) 0.07545(7) 0.0318(3) Uani 1 1 d . . .
H19A H 0.145852 0.281148 0.047273 0.038 Uiso 1 1 calc R U .
H19B H 0.092170 0.209002 0.057255 0.038 Uiso 1 1 calc R U .
C20 C 0.07863(7) 0.38603(13) 0.05723(8) 0.0353(3) Uani 1 1 d . . .
H20A H 0.049532 0.378889 0.005567 0.042 Uiso 1 1 calc R U .
H20B H 0.104189 0.453823 0.058356 0.042 Uiso 1 1 calc R U .
C21 C 0.04416(6) 0.40878(12) 0.11063(8) 0.0314(3) Uani 1 1 d . . .
H21A H 0.008366 0.358591 0.095593 0.038 Uiso 1 1 calc R U .
H21B H 0.030176 0.489914 0.104214 0.038 Uiso 1 1 calc R U .
C22 C 0.06948(5) 0.00622(10) 0.15048(6) 0.02193(19) Uani 1 1 d . . .
C23 C 0.12120(5) -0.04900(11) 0.19656(7) 0.0259(2) Uani 1 1 d . . .
H23 H 0.148506 -0.009132 0.238038 0.031 Uiso 1 1 calc R U .
C24 C 0.13272(6) -0.16258(11) 0.18168(8) 0.0309(2) Uani 1 1 d . . .
H24 H 0.167542 -0.200392 0.213809 0.037 Uiso 1 1 calc R U .
C25 C 0.09385(7) -0.22115(12) 0.12036(8) 0.0336(3) Uani 1 1 d . . .
H25 H 0.102029 -0.298623 0.110565 0.040 Uiso 1 1 calc R U .
C26 C 0.04297(7) -0.16585(12) 0.07344(8) 0.0329(3) Uani 1 1 d . . .
H26 H 0.016551 -0.204971 0.030899 0.040 Uiso 1 1 calc R U .
C27 C 0.03076(6) -0.05341(11) 0.08877(7) 0.0268(2) Uani 1 1 d . . .
H27 H -0.004421 -0.016396 0.056873 0.032 Uiso 1 1 calc R U .
B1 B 0.11361(6) 0.26330(11) 0.21085(7) 0.0219(2) Uani 1 1 d . . .
N1 N 0.000000 -0.11629(11) 0.250000 0.0181(2) Uani 1 2 d S T P
N2 N 0.07951(4) 0.01309(8) 0.34989(5) 0.02003(16) Uani 1 1 d . . .
N3 N 0.12583(4) 0.06129(8) 0.40471(5) 0.01901(16) Uani 1 1 d . . .
S1 S 0.04519(2) 0.14507(2) 0.16951(2) 0.02097(6) Uani 1 1 d . . .
Zn1 Zn 0.000000 0.06512(2) 0.250000 0.01917(5) Uani 1 2 d S T P
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
C2 C1 C2 119.97(14) . 2
C2 C1 H1 120.0 . .
C2 C1 H1 120.0 2 .
C1 C2 C3 118.46(11) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
N1 C3 C2 121.47(10) . .
N1 C3 C4 114.45(9) . .
C2 C3 C4 124.06(10) . .
N2 C4 C5 110.46(9) . .
N2 C4 C3 117.18(9) . .
C5 C4 C3 132.33(10) . .
C6 C5 C4 105.73(9) . .
C6 C5 H5 127.1 . .
C4 C5 H5 127.1 . .
N3 C6 C5 106.09(9) . .
N3 C6 C7 124.52(9) . .
C5 C6 C7 129.39(10) . .
C6 C7 C9 108.60(9) . .
C6 C7 C10 110.43(10) . .
C9 C7 C10 107.10(11) . .
C6 C7 C8 111.15(10) . .
C9 C7 C8 107.09(10) . .
C10 C7 C8 112.26(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 111.96(9) . .
N3 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
N3 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 115.02(9) . .
C11 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
C11 C12 H12B 108.5 . .
C13 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C12 C13 B1 113.70(9) . .
C12 C13 H13A 108.8 . .
B1 C13 H13A 108.8 . .
C12 C13 H13B 108.8 . .
B1 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C21 C14 C15 112.65(10) . .
C21 C14 B1 113.17(10) . .
C15 C14 B1 105.90(9) . .
C21 C14 H14 108.3 . .
C15 C14 H14 108.3 . .
B1 C14 H14 108.3 . .
C16 C15 C14 115.04(11) . .
C16 C15 H15A 108.5 . .
C14 C15 H15A 108.5 . .
C16 C15 H15B 108.5 . .
C14 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C17 C16 C15 115.08(11) . .
C17 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
C17 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 115.82(11) . .
C16 C17 H17A 108.3 . .
C18 C17 H17A 108.3 . .
C16 C17 H17B 108.3 . .
C18 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C19 C18 C17 112.72(11) . .
C19 C18 B1 112.04(10) . .
C17 C18 B1 106.62(10) . .
C19 C18 H18 108.4 . .
C17 C18 H18 108.4 . .
B1 C18 H18 108.4 . .
C20 C19 C18 115.23(11) . .
C20 C19 H19A 108.5 . .
C18 C19 H19A 108.5 . .
C20 C19 H19B 108.5 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 114.74(11) . .
C19 C20 H20A 108.6 . .
C21 C20 H20A 108.6 . .
C19 C20 H20B 108.6 . .
C21 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C20 C21 C14 115.30(11) . .
C20 C21 H21A 108.4 . .
C14 C21 H21A 108.4 . .
C20 C21 H21B 108.4 . .
C14 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C23 C22 C27 118.89(11) . .
C23 C22 S1 124.26(9) . .
C27 C22 S1 116.60(9) . .
C24 C23 C22 119.94(12) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.68(12) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C26 C25 C24 119.63(12) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C27 C26 C25 119.90(13) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C22 120.94(12) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C18 B1 C13 116.78(10) . .
C18 B1 C14 105.86(9) . .
C13 B1 C14 114.23(10) . .
C18 B1 S1 108.71(8) . .
C13 B1 S1 106.52(7) . .
C14 B1 S1 103.91(8) . .
C3 N1 C3 120.16(13) . 2
C3 N1 Zn1 119.92(6) . .
C3 N1 Zn1 119.92(6) 2 .
C4 N2 N3 106.16(9) . .
C4 N2 Zn1 113.23(7) . .
N3 N2 Zn1 139.97(7) . .
N2 N3 C6 111.55(9) . .
N2 N3 C11 118.03(9) . .
C6 N3 C11 130.21(9) . .
C22 S1 B1 113.75(5) . .
C22 S1 Zn1 91.94(4) . .
B1 S1 Zn1 119.67(4) . .
N1 Zn1 N2 74.48(2) . .
N1 Zn1 N2 74.48(2) . 2
N2 Zn1 N2 148.96(5) . 2
N1 Zn1 S1 113.177(8) . 2
N2 Zn1 S1 89.93(3) . 2
N2 Zn1 S1 102.23(3) 2 2
N1 Zn1 S1 113.177(8) . .
N2 Zn1 S1 102.23(3) . .
N2 Zn1 S1 89.93(3) 2 .
S1 Zn1 S1 133.646(16) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3901(14) .
C1 C2 1.3901(14) 2
C1 H1 0.9500 .
C2 C3 1.3908(15) .
C2 H2 0.9500 .
C3 N1 1.3453(12) .
C3 C4 1.4645(15) .
C4 N2 1.3379(14) .
C4 C5 1.4005(14) .
C5 C6 1.3887(15) .
C5 H5 0.9500 .
C6 N3 1.3680(13) .
C6 C7 1.5163(15) .
C7 C9 1.5359(17) .
C7 C10 1.5362(18) .
C7 C8 1.5392(17) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N3 1.4685(14) .
C11 C12 1.5230(15) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.5304(16) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 B1 1.6270(17) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C21 1.5447(18) .
C14 C15 1.5467(17) .
C14 B1 1.6288(17) .
C14 H14 1.0000 .
C15 C16 1.538(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.538(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.5502(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.5424(18) .
C18 B1 1.6195(18) .
C18 H18 1.0000 .
C19 C20 1.536(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.538(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.3958(16) .
C22 C27 1.3978(16) .
C22 S1 1.7883(12) .
C23 C24 1.3925(18) .
C23 H23 0.9500 .
C24 C25 1.389(2) .
C24 H24 0.9500 .
C25 C26 1.388(2) .
C25 H25 0.9500 .
C26 C27 1.3869(18) .
C26 H26 0.9500 .
C27 H27 0.9500 .
B1 S1 2.0657(13) .
N1 Zn1 2.0998(13) .
N2 N3 1.3486(12) .
N2 Zn1 2.2508(9) .
S1 Zn1 2.3510(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
C2 C1 C2 C3 0.01(8) 2 .
C1 C2 C3 N1 -0.03(16) . .
C1 C2 C3 C4 178.58(9) . .
N1 C3 C4 N2 5.81(14) . .
C2 C3 C4 N2 -172.89(11) . .
N1 C3 C4 C5 -175.97(11) . .
C2 C3 C4 C5 5.3(2) . .
N2 C4 C5 C6 0.53(13) . .
C3 C4 C5 C6 -177.79(11) . .
C4 C5 C6 N3 -0.15(12) . .
C4 C5 C6 C7 179.99(11) . .
N3 C6 C7 C9 178.38(11) . .
C5 C6 C7 C9 -1.79(17) . .
N3 C6 C7 C10 -64.46(14) . .
C5 C6 C7 C10 115.38(13) . .
N3 C6 C7 C8 60.82(15) . .
C5 C6 C7 C8 -119.34(13) . .
N3 C11 C12 C13 -53.54(13) . .
C11 C12 C13 B1 155.46(9) . .
C21 C14 C15 C16 -68.17(14) . .
B1 C14 C15 C16 56.03(14) . .
C14 C15 C16 C17 -42.18(17) . .
C15 C16 C17 C18 40.55(17) . .
C16 C17 C18 C19 70.20(15) . .
C16 C17 C18 B1 -53.14(14) . .
C17 C18 C19 C20 -66.84(15) . .
B1 C18 C19 C20 53.43(15) . .
C18 C19 C20 C21 -43.66(17) . .
C19 C20 C21 C14 41.63(17) . .
C15 C14 C21 C20 70.39(15) . .
B1 C14 C21 C20 -49.71(15) . .
C27 C22 C23 C24 -1.53(18) . .
S1 C22 C23 C24 172.47(10) . .
C22 C23 C24 C25 1.35(19) . .
C23 C24 C25 C26 0.0(2) . .
C24 C25 C26 C27 -1.1(2) . .
C25 C26 C27 C22 0.9(2) . .
C23 C22 C27 C26 0.42(18) . .
S1 C22 C27 C26 -174.03(10) . .
C19 C18 B1 C13 174.44(10) . .
C17 C18 B1 C13 -61.80(13) . .
C19 C18 B1 C14 -57.15(13) . .
C17 C18 B1 C14 66.62(12) . .
C19 C18 B1 S1 53.96(12) . .
C17 C18 B1 S1 177.73(8) . .
C12 C13 B1 C18 171.64(10) . .
C12 C13 B1 C14 47.38(13) . .
C12 C13 B1 S1 -66.73(10) . .
C21 C14 B1 C18 55.68(12) . .
C15 C14 B1 C18 -68.19(11) . .
C21 C14 B1 C13 -174.41(10) . .
C15 C14 B1 C13 61.72(12) . .
C21 C14 B1 S1 -58.77(11) . .
C15 C14 B1 S1 177.36(8) . .
C2 C3 N1 C3 0.02(8) . 2
C4 C3 N1 C3 -178.72(10) . 2
C2 C3 N1 Zn1 -179.98(8) . .
C4 C3 N1 Zn1 1.28(10) . .
C5 C4 N2 N3 -0.69(12) . .
C3 C4 N2 N3 177.91(9) . .
C5 C4 N2 Zn1 172.02(7) . .
C3 C4 N2 Zn1 -9.38(12) . .
C4 N2 N3 C6 0.60(12) . .
Zn1 N2 N3 C6 -168.96(9) . .
C4 N2 N3 C11 -174.65(9) . .
Zn1 N2 N3 C11 15.79(17) . .
C5 C6 N3 N2 -0.28(12) . .
C7 C6 N3 N2 179.59(10) . .
C5 C6 N3 C11 174.24(11) . .
C7 C6 N3 C11 -5.89(18) . .
C12 C11 N3 N2 -49.14(14) . .
C12 C11 N3 C6 136.64(11) . .
C23 C22 S1 B1 40.86(12) . .
C27 C22 S1 B1 -145.02(9) . .
C23 C22 S1 Zn1 -82.93(10) . .
C27 C22 S1 Zn1 91.19(9) . .
