#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:57:21 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232236.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_7232236
loop_
_publ_author_name
'Abdulaeva, Inna A.'
'Birin, Kirill P.'
'Sinelshchikova, Anna A.'
'Grigoriev, Mikhail S.'
'Lyssenko, Konstantin A.'
'Gorbunova, Yulia G.'
'Tsivadze, Aslan Yu.'
'Bessmertnykh-Lemeune, Alla'
_publ_section_title
;
 Imidazoporphyrins as supramolecular tectons: synthesis and self-assembly
 of zinc 2-(4-pyridyl)-1H-imidazo[4,5-b]porphyrinate
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1488
_journal_paper_doi               10.1039/C8CE01992D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C62 H55 N7 Zn, 2(C7 H8)'
_chemical_formula_sum            'C76 H71 N7 Zn'
_chemical_formula_weight         1147.76
_chemical_name_systematic
'5,10,15,20-Tetramesityl-2-(4-pyridyl)-1H-imidazo[4,5-b]porphyrinato zinc(II)'
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-03 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1788(9)
_cell_length_b                   21.4947(16)
_cell_length_c                   22.2362(18)
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.00
_cell_volume                     6025.3(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48812
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         4.095
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/methanol; toluene/ethylacetate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0599
_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)+(0.0694P)²+3.4351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8746
_reflns_number_total             14387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01992d2.cif
_cod_data_source_block           PyPorZn
_cod_depositor_comments          'Adding full bibliography for 7232236.cif.'
_cod_database_code               7232236
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8S) \\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S)
\\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C13S) \\sim Ueq, Uanis(C14S) \\sim Ueq:
with sigma of 0.006 and sigma for terminal atoms of 0.012
3.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C30(H30), C33(H33), C39(H39), C42(H42), C48(H48),
  C51(H51), C57(H57), C60(H60), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
 C5S(H5S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C50(H50A,
 H50B,H50C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C62(H62A,H62B,H62C), C7S(H7SA,H7SB,H7SC), C14S(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.77008(3) 0.70327(2) 0.70277(2) 0.01537(10) Uani 1 1 d . .
N1 N 0.82518(18) 0.79202(11) 0.70017(11) 0.0157(5) Uani 1 1 d . .
N2 N 0.70160(18) 0.72719(11) 0.77247(12) 0.0153(5) Uani 1 1 d . .
N3 N 0.67464(19) 0.62507(12) 0.68686(12) 0.0186(6) Uani 1 1 d . .
N4 N 0.80131(19) 0.68698(11) 0.61777(12) 0.0169(5) Uani 1 1 d . .
N5 N 0.9522(2) 0.93324(12) 0.66200(12) 0.0198(6) Uani 1 1 d . .
N6 N 0.8946(2) 0.95199(12) 0.74668(12) 0.0193(6) Uani 1 1 d . .
H6 H 0.8807 0.9720 0.7779 0.023 Uiso 1 1 calc R .
N7 N 1.0928(2) 1.15185(12) 0.74002(13) 0.0225(6) Uani 1 1 d . .
C1 C 0.8758(2) 0.81638(14) 0.65888(14) 0.0161(6) Uani 1 1 d . .
C2 C 0.9062(2) 0.88029(14) 0.67826(15) 0.0177(6) Uani 1 1 d . .
C3 C 0.8719(2) 0.89125(14) 0.72968(15) 0.0178(6) Uani 1 1 d . .
C4 C 0.8222(2) 0.83637(13) 0.74445(14) 0.0160(6) Uani 1 1 d . .
C5 C 0.7783(2) 0.83177(13) 0.79463(14) 0.0161(6) Uani 1 1 d . .
C6 C 0.7217(2) 0.78049(14) 0.80714(14) 0.0165(6) Uani 1 1 d . .
C7 C 0.6710(2) 0.77868(15) 0.85666(16) 0.0223(7) Uani 1 1 d . .
H7 H 0.6732 0.8099 0.8872 0.027 Uiso 1 1 calc R .
C8 C 0.6197(2) 0.72334(15) 0.85066(15) 0.0212(7) Uani 1 1 d . .
H8 H 0.5791 0.7084 0.8766 0.025 Uiso 1 1 calc R .
C9 C 0.6378(2) 0.69126(14) 0.79785(14) 0.0169(6) Uani 1 1 d . .
C10 C 0.5973(2) 0.63263(14) 0.77576(15) 0.0185(6) Uani 1 1 d . .
C11 C 0.6157(2) 0.60251(14) 0.72389(15) 0.0182(6) Uani 1 1 d . .
C12 C 0.5789(3) 0.54075(15) 0.70383(15) 0.0230(7) Uani 1 1 d . .
H12 H 0.5360 0.5152 0.7214 0.028 Uiso 1 1 calc R .
C13 C 0.6164(2) 0.52595(15) 0.65537(16) 0.0228(7) Uani 1 1 d . .
H13 H 0.6055 0.4879 0.6326 0.027 Uiso 1 1 calc R .
C14 C 0.6763(2) 0.57881(14) 0.64461(15) 0.0195(7) Uani 1 1 d . .
C15 C 0.7269(2) 0.58112(14) 0.59665(15) 0.0187(7) Uani 1 1 d . .
C16 C 0.7835(2) 0.63239(14) 0.58409(15) 0.0188(6) Uani 1 1 d . .
C17 C 0.8282(3) 0.63569(15) 0.53220(16) 0.0226(7) Uani 1 1 d . .
H17 H 0.8271 0.6040 0.5022 0.027 Uiso 1 1 calc R .
C18 C 0.8724(3) 0.69343(15) 0.53479(15) 0.0226(7) Uani 1 1 d . .
H18 H 0.9073 0.7098 0.5064 0.027 Uiso 1 1 calc R .
C19 C 0.8562(2) 0.72510(14) 0.58850(15) 0.0186(6) Uani 1 1 d . .
C20 C 0.8932(2) 0.78529(14) 0.60782(14) 0.0171(6) Uani 1 1 d . .
C21 C 0.9435(2) 0.97498(14) 0.70504(15) 0.0181(6) Uani 1 1 d . .
C22 C 0.9871(2) 1.03819(14) 0.71205(14) 0.0178(6) Uani 1 1 d . .
C23 C 1.0602(2) 1.05652(14) 0.68155(15) 0.0191(7) Uani 1 1 d . .
H23 H 1.0755 1.0305 0.6508 0.023 Uiso 1 1 calc R .
C24 C 1.1101(3) 1.11308(15) 0.69651(16) 0.0237(7) Uani 1 1 d . .
H24 H 1.1593 1.1254 0.6750 0.028 Uiso 1 1 calc R .
C25 C 1.0164(2) 1.13578(15) 0.76589(16) 0.0240(7) Uani 1 1 d . .
H25 H 0.9993 1.1639 0.7944 0.029 Uiso 1 1 calc R .
C26 C 0.9619(2) 1.08093(15) 0.75317(16) 0.0219(7) Uani 1 1 d . .
H26 H 0.9075 1.0718 0.7720 0.026 Uiso 1 1 calc R .
C27 C 0.7937(2) 0.88955(14) 0.83417(15) 0.0192(7) Uani 1 1 d . .
C28 C 0.8891(3) 0.89801(15) 0.88223(15) 0.0217(7) Uani 1 1 d . .
C29 C 0.9680(3) 0.84501(16) 0.90135(16) 0.0279(8) Uani 1 1 d . .
H29A H 0.9300 0.8064 0.9041 0.042 Uiso 1 1 calc GR .
H29B H 1.0185 0.8542 0.9424 0.042 Uiso 1 1 calc GR .
H29C H 1.0063 0.8402 0.8699 0.042 Uiso 1 1 calc GR .
C30 C 0.9130(3) 0.95650(16) 0.90938(16) 0.0278(8) Uani 1 1 d . .
H30 H 0.9773 0.9624 0.9420 0.033 Uiso 1 1 calc R .
C31 C 0.8443(3) 1.00662(16) 0.88972(18) 0.0306(8) Uani 1 1 d . .
C32 C 0.8759(3) 1.07107(17) 0.9168(2) 0.0417(10) Uani 1 1 d . .
H32A H 0.8341 1.1025 0.8882 0.063 Uiso 1 1 calc GR .
H32B H 0.9515 1.0779 0.9220 0.063 Uiso 1 1 calc GR .
H32C H 0.8625 1.0744 0.9578 0.063 Uiso 1 1 calc GR .
C33 C 0.7488(3) 0.99653(15) 0.84441(17) 0.0262(8) Uani 1 1 d . .
H33 H 0.7003 1.0301 0.8322 0.031 Uiso 1 1 calc R .
C34 C 0.7211(3) 0.93856(15) 0.81589(16) 0.0236(7) Uani 1 1 d . .
C35 C 0.6192(3) 0.93004(16) 0.76403(18) 0.0295(8) Uani 1 1 d . .
H35A H 0.6318 0.9031 0.7314 0.044 Uiso 1 1 calc GR .
H35B H 0.5933 0.9706 0.7458 0.044 Uiso 1 1 calc GR .
H35C H 0.5660 0.9108 0.7811 0.044 Uiso 1 1 calc GR .
C36 C 0.5297(2) 0.59897(14) 0.80971(15) 0.0188(7) Uani 1 1 d . .
C37 C 0.4214(2) 0.61311(15) 0.79758(16) 0.0225(7) Uani 1 1 d . .
C38 C 0.3693(3) 0.66303(16) 0.75104(17) 0.0300(8) Uani 1 1 d . .
H38A H 0.4029 0.7032 0.7653 0.045 Uiso 1 1 calc GR .
H38B H 0.2937 0.6653 0.7479 0.045 Uiso 1 1 calc GR .
H38C H 0.3777 0.6530 0.7097 0.045 Uiso 1 1 calc GR .
C39 C 0.3613(3) 0.57928(15) 0.82834(16) 0.0241(7) Uani 1 1 d . .
H39 H 0.2882 0.5890 0.8201 0.029 Uiso 1 1 calc R .
C40 C 0.4040(3) 0.53210(15) 0.87035(16) 0.0246(7) Uani 1 1 d . .
C41 C 0.3345(3) 0.49329(18) 0.89933(19) 0.0365(9) Uani 1 1 d . .
H41A H 0.3157 0.4544 0.8758 0.055 Uiso 1 1 calc GR .
H41B H 0.2698 0.5165 0.8978 0.055 Uiso 1 1 calc GR .
H41C H 0.3732 0.4839 0.9432 0.055 Uiso 1 1 calc GR .
C42 C 0.5117(3) 0.51948(15) 0.88268(16) 0.0230(7) Uani 1 1 d . .
H42 H 0.5431 0.4880 0.9123 0.028 Uiso 1 1 calc R .
C43 C 0.5749(2) 0.55191(14) 0.85265(15) 0.0202(7) Uani 1 1 d . .
C44 C 0.6902(2) 0.53385(16) 0.86640(16) 0.0265(8) Uani 1 1 d . .
H44A H 0.7088 0.5039 0.9011 0.040 Uiso 1 1 calc GR .
H44B H 0.7347 0.5710 0.8781 0.040 Uiso 1 1 calc GR .
H44C H 0.7020 0.5150 0.8289 0.040 Uiso 1 1 calc GR .
C45 C 0.7160(2) 0.52395(15) 0.55656(15) 0.0215(7) Uani 1 1 d . .
C46 C 0.6443(3) 0.52183(16) 0.49643(16) 0.0251(7) Uani 1 1 d . .
C47 C 0.5809(3) 0.57807(17) 0.46602(18) 0.0332(8) Uani 1 1 d . .
H47A H 0.6006 0.6139 0.4943 0.050 Uiso 1 1 calc GR .
H47B H 0.5051 0.5695 0.4577 0.050 Uiso 1 1 calc GR .
H47C H 0.5961 0.5873 0.4264 0.050 Uiso 1 1 calc GR .
C48 C 0.6288(3) 0.46504(17) 0.46409(16) 0.0292(8) Uani 1 1 d . .
H48 H 0.5816 0.4636 0.4227 0.035 Uiso 1 1 calc R .
C49 C 0.6795(3) 0.41136(17) 0.49008(18) 0.0305(8) Uani 1 1 d . .
C50 C 0.6555(3) 0.34954(18) 0.4551(2) 0.0461(11) Uani 1 1 d . .
H50A H 0.7217 0.3267 0.4600 0.069 Uiso 1 1 calc GR .
H50B H 0.6211 0.3574 0.4103 0.069 Uiso 1 1 calc GR .
H50C H 0.6081 0.3248 0.4724 0.069 Uiso 1 1 calc GR .
C51 C 0.7524(3) 0.41422(16) 0.54920(17) 0.0281(8) Uani 1 1 d . .
H51 H 0.7890 0.3775 0.5672 0.034 Uiso 1 1 calc R .
C52 C 0.7732(3) 0.46984(15) 0.58293(16) 0.0239(7) Uani 1 1 d . .
C53 C 0.8548(3) 0.47145(16) 0.64654(17) 0.0296(8) Uani 1 1 d . .
H53A H 0.9064 0.5045 0.6472 0.044 Uiso 1 1 calc GR .
H53B H 0.8915 0.4313 0.6548 0.044 Uiso 1 1 calc GR .
H53C H 0.8197 0.4796 0.6790 0.044 Uiso 1 1 calc GR .
C54 C 0.9550(2) 0.81898(14) 0.57071(15) 0.0193(7) Uani 1 1 d . .
C55 C 0.9074(3) 0.86691(15) 0.52888(15) 0.0218(7) Uani 1 1 d . .
C56 C 0.7915(3) 0.88311(17) 0.51657(17) 0.0297(8) Uani 1 1 d . .
H56A H 0.7814 0.9278 0.5081 0.044 Uiso 1 1 calc GR .
H56B H 0.7688 0.8725 0.5535 0.044 Uiso 1 1 calc GR .
H56C H 0.7491 0.8596 0.4801 0.044 Uiso 1 1 calc GR .
C57 C 0.9679(3) 0.89939(16) 0.49726(16) 0.0273(8) Uani 1 1 d . .
H57 H 0.9359 0.9322 0.4696 0.033 Uiso 1 1 calc R .
C58 C 1.0733(3) 0.88515(16) 0.50517(16) 0.0284(8) Uani 1 1 d . .
C59 C 1.1378(3) 0.9211(2) 0.4703(2) 0.0432(10) Uani 1 1 d . .
H59A H 1.1414 0.8973 0.4334 0.065 Uiso 1 1 calc GR .
H59B H 1.2097 0.9278 0.4982 0.065 Uiso 1 1 calc GR .
H59C H 1.1040 0.9614 0.4568 0.065 Uiso 1 1 calc GR .
C60 C 1.1186(3) 0.83626(17) 0.54539(17) 0.0279(8) Uani 1 1 d . .
H60 H 1.1904 0.8252 0.5502 0.034 Uiso 1 1 calc R .
C61 C 1.0618(2) 0.80341(15) 0.57855(15) 0.0217(7) Uani 1 1 d . .
C62 C 1.1159(3) 0.75135(16) 0.62207(18) 0.0304(8) Uani 1 1 d . .
H62A H 1.1045 0.7571 0.6633 0.046 Uiso 1 1 calc GR .
H62B H 1.1922 0.7520 0.6267 0.046 Uiso 1 1 calc GR .
H62C H 1.0861 0.7113 0.6044 0.046 Uiso 1 1 calc GR .
C1S C 0.4300(3) 0.85244(18) 0.56885(19) 0.0373(9) Uani 1 1 d . .
H1S H 0.3823 0.8751 0.5854 0.045 Uiso 1 1 calc R .
C2S C 0.4461(3) 0.87075(19) 0.5130(2) 0.0410(10) Uani 1 1 d . .
H2S H 0.4096 0.9060 0.4912 0.049 Uiso 1 1 calc R .
C3S C 0.5140(3) 0.83875(18) 0.4887(2) 0.0402(10) Uani 1 1 d . .
H3S H 0.5253 0.8520 0.4504 0.048 Uiso 1 1 calc R .
C4S C 0.5665(3) 0.78741(19) 0.5193(2) 0.0440(10) Uani 1 1 d . .
H4S H 0.6133 0.7648 0.5021 0.053 Uiso 1 1 calc R .
C5S C 0.5509(3) 0.76898(19) 0.5749(2) 0.0442(11) Uani 1 1 d . .
H5S H 0.5873 0.7333 0.5957 0.053 Uiso 1 1 calc R .
C6S C 0.4835(3) 0.80083(18) 0.60147(18) 0.0374(9) Uani 1 1 d . .
C7S C 0.4637(4) 0.7805(2) 0.6619(2) 0.0563(13) Uani 1 1 d . .
H7SA H 0.4882 0.8130 0.6938 0.084 Uiso 1 1 calc GR .
H7SB H 0.5025 0.7419 0.6766 0.084 Uiso 1 1 calc GR .
H7SC H 0.3877 0.7735 0.6547 0.084 Uiso 1 1 calc GR .
C8S C 0.6527(5) 0.3290(3) 0.6729(3) 0.0848(19) Uani 1 1 d . U
H8S H 0.5922 0.3517 0.6752 0.102 Uiso 1 1 calc R .
C9S C 0.6527(6) 0.2824(3) 0.6258(3) 0.0859(19) Uani 1 1 d . U
H9S H 0.5851 0.2761 0.5963 0.103 Uiso 1 1 calc R .
C10S C 0.7290(7) 0.2466(4) 0.6155(4) 0.109(2) Uani 1 1 d . U
H10S H 0.7155 0.2176 0.5819 0.131 Uiso 1 1 calc R .
C11S C 0.8245(6) 0.2542(4) 0.6555(4) 0.116(3) Uani 1 1 d . U
H11S H 0.8828 0.2305 0.6512 0.139 Uiso 1 1 calc R .
C12S C 0.8403(4) 0.3009(3) 0.7081(2) 0.0644(15) Uani 1 1 d . U
H12S H 0.9084 0.3072 0.7371 0.077 Uiso 1 1 calc R .
C13S C 0.7513(7) 0.3354(3) 0.7132(4) 0.100(2) Uani 1 1 d . U
C14S C 0.7662(7) 0.3807(4) 0.7659(4) 0.143(3) Uani 1 1 d . U
H14A H 0.7427 0.3618 0.7997 0.215 Uiso 1 1 calc GR .
H14B H 0.7243 0.4182 0.7507 0.215 Uiso 1 1 calc GR .
H14C H 0.8414 0.3918 0.7820 0.215 Uiso 1 1 calc GR .
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'
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_3
N1 Zn1 N2 91.45(9) .
N1 Zn1 N3 162.88(10) .
N1 Zn1 N4 88.01(9) .
N1 Zn1 N7 104.35(10) 2_746
N2 Zn1 N4 165.19(10) .
N2 Zn1 N7 99.02(10) 2_746
N3 Zn1 N2 87.35(10) .
N3 Zn1 N4 88.82(10) .
N3 Zn1 N7 92.70(10) 2_746
N4 Zn1 N7 95.44(10) 2_746
C1 N1 Zn1 127.9(2) .
C4 N1 Zn1 122.66(19) .
C4 N1 C1 109.3(2) .
C6 N2 Zn1 125.16(19) .
C6 N2 C9 106.3(2) .
C9 N2 Zn1 128.2(2) .
C11 N3 Zn1 127.3(2) .
C14 N3 Zn1 125.1(2) .
C14 N3 C11 106.2(2) .
C16 N4 Zn1 126.3(2) .
C16 N4 C19 106.3(2) .
C19 N4 Zn1 126.9(2) .
C21 N5 C2 103.2(3) .
C3 N6 H6 127.3 .
C21 N6 H6 127.3 .
C21 N6 C3 105.5(3) .
C24 N7 Zn1 116.6(2) 2_756
C25 N7 Zn1 118.5(2) 2_756
C25 N7 C24 117.0(3) .
N1 C1 C2 107.7(3) .
N1 C1 C20 125.8(3) .
C20 C1 C2 126.6(3) .
N5 C2 C1 143.0(3) .
C3 C2 N5 110.7(3) .
C3 C2 C1 106.2(3) .
N6 C3 C4 143.2(3) .
C2 C3 N6 107.2(3) .
C2 C3 C4 109.5(3) .
N1 C4 C3 107.2(2) .
N1 C4 C5 128.6(3) .
C5 C4 C3 124.2(3) .
C4 C5 C6 125.4(3) .
C4 C5 C27 113.0(3) .
C6 C5 C27 121.5(3) .
N2 C6 C5 125.1(3) .
N2 C6 C7 110.5(3) .
C5 C6 C7 124.2(3) .
C6 C7 H7 127.0 .
C8 C7 C6 106.1(3) .
C8 C7 H7 127.0 .
C7 C8 H8 126.2 .
C7 C8 C9 107.7(3) .
C9 C8 H8 126.2 .
N2 C9 C8 109.4(3) .
N2 C9 C10 125.2(3) .
C10 C9 C8 125.4(3) .
C9 C10 C11 124.3(3) .
C9 C10 C36 118.4(3) .
C11 C10 C36 117.3(3) .
N3 C11 C10 126.3(3) .
N3 C11 C12 109.8(3) .
C10 C11 C12 123.8(3) .
C11 C12 H12 126.4 .
C13 C12 C11 107.2(3) .
C13 C12 H12 126.4 .
C12 C13 H13 126.5 .
C12 C13 C14 107.0(3) .
C14 C13 H13 126.5 .
N3 C14 C13 109.8(3) .
N3 C14 C15 126.6(3) .
C15 C14 C13 123.6(3) .
C14 C15 C45 115.8(3) .
C16 C15 C14 124.9(3) .
C16 C15 C45 119.3(3) .
N4 C16 C15 125.3(3) .
N4 C16 C17 110.4(3) .
C15 C16 C17 124.2(3) .
C16 C17 H17 126.9 .
C18 C17 C16 106.3(3) .
C18 C17 H17 126.9 .
C17 C18 H18 126.3 .
C17 C18 C19 107.4(3) .
C19 C18 H18 126.3 .
N4 C19 C18 109.6(3) .
N4 C19 C20 125.9(3) .
C20 C19 C18 124.5(3) .
C1 C20 C19 124.5(3) .
C1 C20 C54 117.4(3) .
C19 C20 C54 118.1(3) .
N5 C21 N6 113.4(3) .
N5 C21 C22 125.7(3) .
N6 C21 C22 120.7(3) .
C23 C22 C21 121.2(3) .
C23 C22 C26 117.6(3) .
C26 C22 C21 121.1(3) .
C22 C23 H23 120.5 .
C24 C23 C22 118.9(3) .
C24 C23 H23 120.5 .
N7 C24 C23 123.5(3) .
N7 C24 H24 118.3 .
C23 C24 H24 118.3 .
N7 C25 H25 118.4 .
N7 C25 C26 123.2(3) .
C26 C25 H25 118.4 .
C22 C26 H26 120.3 .
C25 C26 C22 119.4(3) .
C25 C26 H26 120.3 .
C28 C27 C5 119.4(3) .
C34 C27 C5 119.2(3) .
C34 C27 C28 120.5(3) .
C27 C28 C29 120.3(3) .
C30 C28 C27 119.1(3) .
C30 C28 C29 120.5(3) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30 119.3 .
C28 C30 C31 121.3(3) .
C31 C30 H30 119.3 .
C30 C31 C32 120.2(3) .
C33 C31 C30 118.5(3) .
C33 C31 C32 121.2(3) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32B 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33 118.9 .
C31 C33 C34 122.2(3) .
C34 C33 H33 118.9 .
C27 C34 C35 120.8(3) .
C33 C34 C27 118.2(3) .
C33 C34 C35 120.9(3) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C37 C36 C10 121.0(3) .
C43 C36 C10 119.5(3) .
C43 C36 C37 119.5(3) .
C36 C37 C38 121.2(3) .
C39 C37 C36 118.9(3) .
C39 C37 C38 119.9(3) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39 118.7 .
C40 C39 C37 122.5(3) .
C40 C39 H39 118.7 .
C39 C40 C41 121.0(3) .
C39 C40 C42 117.8(3) .
C42 C40 C41 121.1(3) .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41B 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C40 C42 H42 119.2 .
C40 C42 C43 121.6(3) .
C43 C42 H42 119.2 .
C36 C43 C44 121.8(3) .
C42 C43 C36 119.5(3) .
C42 C43 C44 118.7(3) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C46 C45 C15 121.1(3) .
C46 C45 C52 120.0(3) .
C52 C45 C15 118.7(3) .
C45 C46 C47 122.3(3) .
C45 C46 C48 118.5(3) .
C48 C46 C47 119.2(3) .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48 118.8 .
C49 C48 C46 122.4(3) .
C49 C48 H48 118.8 .
C48 C49 C50 120.9(3) .
C48 C49 C51 118.7(3) .
C51 C49 C50 120.4(4) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51 119.3 .
C49 C51 C52 121.4(3) .
C52 C51 H51 119.3 .
C45 C52 C53 121.2(3) .
C51 C52 C45 118.9(3) .
C51 C52 C53 119.9(3) .
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53B 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C55 C54 C20 120.5(3) .
C61 C54 C20 120.0(3) .
C61 C54 C55 119.5(3) .
C54 C55 C56 121.4(3) .
C57 C55 C54 119.3(3) .
C57 C55 C56 119.3(3) .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56B 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57 119.1 .
C58 C57 C55 121.7(3) .
C58 C57 H57 119.1 .
C57 C58 C59 120.9(3) .
C57 C58 C60 118.3(3) .
C60 C58 C59 120.8(3) .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59B 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60 119.1 .
C61 C60 C58 121.8(3) .
C61 C60 H60 119.1 .
C54 C61 C62 121.5(3) .
C60 C61 C54 119.2(3) .
C60 C61 C62 119.3(3) .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62B 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C2S C1S H1S 119.7 .
C2S C1S C6S 120.5(4) .
C6S C1S H1S 119.7 .
C1S C2S H2S 119.8 .
C3S C2S C1S 120.4(4) .
C3S C2S H2S 119.8 .
C2S C3S H3S 119.8 .
C2S C3S C4S 120.3(4) .
C4S C3S H3S 119.8 .
C3S C4S H4S 120.2 .
C5S C4S C3S 119.6(4) .
C5S C4S H4S 120.2 .
C4S C5S H5S 119.1 .
C4S C5S C6S 121.8(4) .
C6S C5S H5S 119.1 .
C1S C6S C7S 120.1(4) .
C5S C6S C1S 117.4(4) .
C5S C6S C7S 122.5(4) .
C6S C7S H7SA 109.5 .
C6S C7S H7SB 109.5 .
C6S C7S H7SC 109.5 .
H7SA C7S H7SB 109.5 .
H7SA C7S H7SC 109.5 .
H7SB C7S H7SC 109.5 .
C9S C8S H8S 124.9 .
C13S C8S H8S 124.9 .
C13S C8S C9S 110.3(7) .
C8S C9S H9S 113.6 .
C10S C9S C8S 132.8(7) .
C10S C9S H9S 113.6 .
C9S C10S H10S 122.3 .
C11S C10S C9S 115.4(9) .
C11S C10S H10S 122.3 .
C10S C11S H11S 120.2 .
C10S C11S C12S 119.5(8) .
C12S C11S H11S 120.2 .
C11S C12S H12S 120.7 .
C13S C12S C11S 118.6(6) .
C13S C12S H12S 120.7 .
C8S C13S C12S 123.4(7) .
C8S C13S C14S 117.9(8) .
C12S C13S C14S 118.7(8) .
C13S C14S H14A 109.5 .
C13S C14S H14B 109.5 .
C13S C14S H14C 109.5 .
H14A C14S H14B 109.5 .
H14A C14S H14C 109.5 .
H14B C14S H14C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.048(2) .
Zn1 N2 2.073(2) .
Zn1 N3 2.067(3) .
Zn1 N4 2.078(3) .
Zn1 N7 2.183(3) 2_746
N1 C1 1.385(4) .
N1 C4 1.379(4) .
N2 C6 1.363(4) .
N2 C9 1.378(4) .
N3 C11 1.374(4) .
N3 C14 1.373(4) .
N4 C16 1.375(4) .
N4 C19 1.376(4) .
N5 C2 1.386(4) .
N5 C21 1.341(4) .
N6 H6 0.8800 .
N6 C3 1.368(4) .
N6 C21 1.366(4) .
N7 Zn1 2.183(3) 2_756
N7 C24 1.346(4) .
N7 C25 1.342(4) .
C1 C2 1.460(4) .
C1 C20 1.393(4) .
C2 C3 1.367(4) .
C3 C4 1.432(4) .
C4 C5 1.402(4) .
C5 C6 1.403(4) .
C5 C27 1.501(4) .
C6 C7 1.446(4) .
C7 H7 0.9500 .
C7 C8 1.356(4) .
C8 H8 0.9500 .
C8 C9 1.440(4) .
C9 C10 1.401(4) .
C10 C11 1.404(4) .
C10 C36 1.509(4) .
C11 C12 1.439(4) .
C12 H12 0.9500 .
C12 C13 1.349(4) .
C13 H13 0.9500 .
C13 C14 1.443(4) .
C14 C15 1.414(4) .
C15 C16 1.403(4) .
C15 C45 1.500(4) .
C16 C17 1.442(4) .
C17 H17 0.9500 .
C17 C18 1.365(4) .
C18 H18 0.9500 .
C18 C19 1.443(4) .
C19 C20 1.405(4) .
C20 C54 1.504(4) .
C21 C22 1.466(4) .
C22 C23 1.387(4) .
C22 C26 1.403(4) .
C23 H23 0.9500 .
C23 C24 1.376(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C25 C26 1.366(4) .
C26 H26 0.9500 .
C27 C28 1.404(4) .
C27 C34 1.401(4) .
C28 C29 1.516(5) .
C28 C30 1.390(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C30 C31 1.392(5) .
C31 C32 1.520(5) .
C31 C33 1.381(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 0.9500 .
C33 C34 1.397(4) .
C34 C35 1.505(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.407(4) .
C36 C43 1.399(4) .
C37 C38 1.510(5) .
C37 C39 1.392(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39 0.9500 .
C39 C40 1.382(5) .
C40 C41 1.514(4) .
C40 C42 1.393(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42 0.9500 .
C42 C43 1.396(4) .
C43 C44 1.511(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.395(5) .
C45 C52 1.416(5) .
C46 C47 1.512(5) .
C46 C48 1.401(5) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 0.9500 .
C48 C49 1.373(5) .
C49 C50 1.526(5) .
C49 C51 1.385(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51 0.9500 .
C51 C52 1.395(4) .
C52 C53 1.507(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.407(4) .
C54 C61 1.407(4) .
C55 C56 1.512(4) .
C55 C57 1.394(4) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57 0.9500 .
C57 C58 1.383(5) .
C58 C59 1.518(5) .
C58 C60 1.396(5) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60 0.9500 .
C60 C61 1.388(4) .
C61 C62 1.515(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C1S H1S 0.9500 .
C1S C2S 1.378(5) .
C1S C6S 1.398(5) .
C2S H2S 0.9500 .
C2S C3S 1.358(5) .
C3S H3S 0.9500 .
C3S C4S 1.373(6) .
C4S H4S 0.9500 .
C4S C5S 1.368(6) .
C5S H5S 0.9500 .
C5S C6S 1.384(6) .
C6S C7S 1.507(6) .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C8S H8S 0.9500 .
C8S C9S 1.450(9) .
C8S C13S 1.352(9) .
C9S H9S 0.9500 .
C9S C10S 1.337(9) .
C10S H10S 0.9500 .
C10S C11S 1.323(9) .
C11S H11S 0.9500 .
C11S C12S 1.508(9) .
C12S H12S 0.9500 .
C12S C13S 1.420(9) .
C13S C14S 1.492(10) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
