#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:25:54 +0200 (Mon 05 de Jun de 2023) $
#$Revision: 284268 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/63/7246359.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_7246359
loop_
_publ_author_name
'Li, Chaoxiong'
'Sun, Xuancheng'
'Meng, Xianggao'
'Wang, Dunjia'
'Zheng, Chunyang'
_publ_section_title
;
 Construction of ZnII/CdII-CPs and their fluorescent detection for Fe3+,
 Cr2O72− and TNP in water via luminescence quenching
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2728
_journal_page_last               2738
_journal_paper_doi               10.1039/D3CE00135K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H27 N5 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C35 H34 N6 O5 Zn'
_chemical_formula_weight         684.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3710(2)
_cell_length_b                   19.0998(2)
_cell_length_c                   23.8664(2)
_cell_measurement_reflns_used    13946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0090
_cell_measurement_theta_min      3.7110
_cell_volume                     6550.93(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00   9.00   0.50    0.20    --  -41.86  20.00  68.00   50
  2  ω     39.00  64.00   0.50    0.20    --   43.42-107.00 141.00   50
  3  ω     26.00 103.00   0.50    0.29    --   96.32-107.00 141.00  154
  4  ω     42.00 110.00   0.50    0.29    --   96.32 -33.00 150.00  136
  5  ω    113.00 169.00   0.50    0.29    --   96.32  20.00  68.00  112
  6  ω     84.00 115.00   0.50    0.29    --   96.32 -50.00   0.00   62
  7  ω     74.00 113.00   0.50    0.29    --   96.32-117.00   0.00   78
  8  ω     44.00  70.00   0.50    0.29    --   96.32-117.00   0.00   52
  9  ω     24.00  90.00   0.50    0.20    --   43.42-121.00  57.00  132
 10  ω     30.00  99.00   0.50    0.29    --   96.32-121.00  57.00  138
 11  ω     30.00 113.00   0.50    0.29    --   96.32-117.00 120.00  166
 12  ω     32.00  58.00   0.50    0.29    --   96.32 -50.00   0.00   52
 13  ω    -29.00  53.00   0.50    0.20    --   43.42 -20.00 -98.00  164
 14  ω     57.00  90.00   0.50    0.29    --   96.32 -20.00 -98.00   66
 15  ω    107.00 132.00   0.50    0.29    --   96.32 107.00-120.00   50
 16  ω     80.00 111.00   0.50    0.20    --   43.42 138.00-150.00   62
 17  ω     67.00 107.00   0.50    0.20    --   43.42 138.00-180.00   80
 18  ω     57.00  82.00   0.50    0.20    --   43.42 153.00 -60.00   50
 19  ω    -52.00 -26.00   0.50    0.20    --  -41.86 107.00-120.00   52
 20  ω   -104.00 -79.00   0.50    0.20    --  -41.86 -20.00 -98.00   50
 21  ω    -94.00 -69.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 22  ω    -55.00 -30.00   0.50    0.20    --  -41.86 -54.00 -60.00   50
 23  ω    -83.00 -58.00   0.50    0.20    --  -41.86-153.00-101.00   50
 24  ω    -95.00 -70.00   0.50    0.29    --  -94.76 121.00 140.00   50
 25  ω   -109.00 -77.00   0.50    0.29    --  -94.76-117.00  90.00   64
 26  ω    -96.00 -71.00   0.50    0.20    --  -41.86-138.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166947000
_diffrn_orient_matrix_UB_12      0.0208322000
_diffrn_orient_matrix_UB_13      0.0615644000
_diffrn_orient_matrix_UB_21      -0.1052015000
_diffrn_orient_matrix_UB_22      -0.0054842000
_diffrn_orient_matrix_UB_23      0.0115371000
_diffrn_orient_matrix_UB_31      0.0118831000
_diffrn_orient_matrix_UB_32      -0.0777246000
_diffrn_orient_matrix_UB_33      0.0156631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.405
_diffrn_reflns_theta_min         3.704
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²+3.8783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5133
_reflns_number_total             5958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00135k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7246356--7246361.cif.'
_cod_database_code               7246359
_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_max   0.810
_shelx_estimated_absorpt_t_min   0.758
_diffrn_oxdiff_digest_frames
;
01159d693c57003b8756328e9b1e222c0b02070faee
;
_diffrn_oxdiff_digest_hkl
;
0111b5eb65df2b71844d89229afd3bd512590a
;
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H19-H28C
 2.2 with sigma of 0.02
 H33A-H1AB
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim N6 \\sim C33 \\sim C34 \\sim O34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(O34) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 N4, N5, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 H7, N1, H1A, H1B, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29A, C32A, N4A, C31A, C30A, N5A, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C32, C29, N4, C31, C30, C28, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6, C33, C35, C34, O34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H7)=Sof(H28C)=Sof(H28D)=Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(N4A)=Sof(N5A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=1-FVAR(1)
 Sof(N4)=Sof(N5)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H6)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(1)
7.a Riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D)
7.b Rotating group:
 N1A(H1AA,H1AB)
7.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31),
  C31A(H31A), C30A(H30A), C34(H34)
7.e X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
7.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.725
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.05844(2) 0.53092(2) 0.86857(2) 0.04606(15) Uani 1 1 d . . . . .
O1 O 0.10818(15) 0.43940(10) 0.88702(9) 0.0624(5) Uani 1 1 d . . . . .
O2 O 0.20267(17) 0.45798(11) 0.81640(12) 0.0802(7) Uani 1 1 d . . . . .
O3 O 0.25975(17) 0.09772(11) 0.91802(11) 0.0808(7) Uani 1 1 d . . . . .
O4 O 0.38645(16) 0.12292(11) 0.87035(10) 0.0718(6) Uani 1 1 d . . . . .
N2 N -0.00899(16) 0.53577(12) 0.79401(10) 0.0526(5) Uani 1 1 d . . . . .
N3 N -0.05591(14) 0.56417(14) 0.70981(10) 0.0548(6) Uani 1 1 d . . . . .
N4 N 0.4506(2) 0.51875(18) 0.57601(13) 0.0436(7) Uani 0.698(5) 1 d . U P A 1
N5 N 0.3241(2) 0.52817(19) 0.52557(14) 0.0461(7) Uani 0.698(5) 1 d . U P A 1
N1A N 0.3402(3) 0.3620(2) 0.7957(2) 0.0909(15) Uani 0.698(5) 1 d . . P A 1
H1AA H 0.370749 0.334152 0.772356 0.109 Uiso 0.698(5) 1 d GR . P A 1
H1AB H 0.303409 0.389065 0.774958 0.109 Uiso 0.698(5) 1 d DGR . P A 1
C1 C 0.17249(19) 0.42042(13) 0.85383(12) 0.0513(6) Uani 1 1 d . . . . .
C2 C 0.20926(18) 0.34793(13) 0.86273(11) 0.0474(6) Uani 1 1 d . . . . .
C3 C 0.16295(18) 0.30237(13) 0.89920(12) 0.0512(6) Uani 1 1 d . . . . .
H3 H 0.109718 0.317640 0.917689 0.061 Uiso 1 1 calc R . . . .
C4 C 0.19477(18) 0.23542(13) 0.90819(11) 0.0501(6) Uani 1 1 d . . . . .
H4 H 0.162380 0.205660 0.932083 0.060 Uiso 1 1 calc R . . . .
C5 C 0.27550(18) 0.21187(13) 0.88161(11) 0.0457(5) Uani 1 1 d . . . . .
C6 C 0.32209(18) 0.25671(14) 0.84506(12) 0.0526(6) Uani 1 1 d . . . . .
H6 H 0.375890 0.241531 0.827136 0.063 Uiso 0.698(5) 1 calc R . P A 1
C7 C 0.28859(19) 0.32436(14) 0.83511(12) 0.0530(6) Uani 1 1 d . . . . .
H7 H 0.319333 0.353575 0.810026 0.064 Uiso 0.302(5) 1 calc R U P A 2
C8 C 0.30876(19) 0.13822(14) 0.89166(12) 0.0511(6) Uani 1 1 d . . . . .
C9 C -0.1292(2) 0.5340(2) 0.73639(14) 0.0774(10) Uani 1 1 d . . . . .
H9 H -0.188103 0.526470 0.721476 0.093 Uiso 1 1 calc R . . . .
C10 C -0.1009(2) 0.5171(2) 0.78792(14) 0.0726(9) Uani 1 1 d . . . . .
H10 H -0.137400 0.496001 0.815305 0.087 Uiso 1 1 calc R . . . .
C11 C 0.01595(17) 0.56505(15) 0.74603(12) 0.0515(6) Uani 1 1 d . . . . .
C12 C 0.1095(2) 0.5948(2) 0.73451(15) 0.0819(11) Uani 1 1 d . . . . .
H12A H 0.104109 0.644175 0.727913 0.123 Uiso 1 1 calc GR . . . .
H12B H 0.135491 0.572547 0.701997 0.123 Uiso 1 1 calc GR . . . .
H12C H 0.149322 0.586761 0.766152 0.123 Uiso 1 1 calc GR . . . .
C13 C -0.0649(2) 0.5980(2) 0.65452(14) 0.0695(9) Uani 1 1 d . . . . .
H13A H -0.073321 0.647877 0.660478 0.083 Uiso 1 1 calc R . . . .
H13B H -0.121156 0.580588 0.636909 0.083 Uiso 1 1 calc R . . . .
C14 C 0.01453(19) 0.58823(18) 0.61400(12) 0.0587(7) Uani 1 1 d . . . . .
C15 C 0.0311(2) 0.52093(17) 0.59130(11) 0.0573(7) Uani 1 1 d . . . . .
C16 C -0.0243(2) 0.4618(2) 0.60572(14) 0.0711(9) Uani 1 1 d . . . . .
H16 H -0.072276 0.467236 0.631471 0.085 Uiso 1 1 calc R . . . .
C17 C -0.0092(3) 0.3982(2) 0.58327(15) 0.0812(10) Uani 1 1 d . . . . .
H17 H -0.046913 0.360805 0.593552 0.097 Uiso 1 1 calc R . . . .
C18 C 0.0632(3) 0.3878(2) 0.54424(16) 0.0821(10) Uani 1 1 d . . . . .
H18 H 0.073114 0.343693 0.528833 0.099 Uiso 1 1 calc R . . . .
C19 C 0.1182(2) 0.44229(18) 0.52930(14) 0.0671(8) Uani 1 1 d . . . . .
H19 H 0.165780 0.434723 0.503599 0.081 Uiso 1 1 calc DR . . . .
C20 C 0.10562(19) 0.51058(17) 0.55159(11) 0.0557(7) Uani 1 1 d . . . . .
C21 C 0.15898(18) 0.56893(16) 0.53415(11) 0.0538(6) Uani 1 1 d . . . . .
C22 C 0.1346(2) 0.63619(17) 0.55211(13) 0.0626(7) Uani 1 1 d . . . . .
C23 C 0.1750(3) 0.69815(18) 0.52852(18) 0.0839(11) Uani 1 1 d . . . . .
H23 H 0.215938 0.693559 0.498587 0.101 Uiso 1 1 calc R . . . .
C24 C 0.1559(3) 0.7625(2) 0.5479(2) 0.1087(16) Uani 1 1 d . . . . .
H24 H 0.181753 0.801568 0.530581 0.130 Uiso 1 1 calc R . . . .
C25 C 0.0966(3) 0.7711(2) 0.5948(2) 0.1048(14) Uani 1 1 d . . . . .
H25 H 0.088257 0.815164 0.610617 0.126 Uiso 1 1 calc R . . . .
C26 C 0.0525(3) 0.7152(2) 0.61632(18) 0.0819(10) Uani 1 1 d . . . . .
H26 H 0.011797 0.721966 0.646139 0.098 Uiso 1 1 calc R . . . .
C27 C 0.0655(2) 0.64579(18) 0.59522(13) 0.0626(8) Uani 1 1 d . . . . .
C28 C 0.24233(19) 0.55878(16) 0.49602(11) 0.0548(6) Uani 1 1 d . U . . .
H28A H 0.251381 0.524649 0.466401 0.066 Uiso 0.698(5) 1 d R . P A 1
H28B H 0.279571 0.599619 0.487041 0.066 Uiso 0.698(5) 1 d R . P A 1
H28C H 0.242151 0.511279 0.481631 0.066 Uiso 0.302(5) 1 d DR . P A 2
H28D H 0.238251 0.590569 0.464421 0.066 Uiso 0.302(5) 1 d R . P A 2
C29 C 0.3846(3) 0.5628(3) 0.5592(2) 0.0511(10) Uani 0.698(5) 1 d . U P A 1
C30 C 0.3550(4) 0.4630(2) 0.5198(2) 0.0647(12) Uani 0.698(5) 1 d . U P A 1
H30 H 0.327890 0.427899 0.498232 0.078 Uiso 0.698(5) 1 calc R . P A 1
C31 C 0.4329(4) 0.4571(2) 0.5507(2) 0.0594(12) Uani 0.698(5) 1 d . U P A 1
H31 H 0.468774 0.416802 0.554177 0.071 Uiso 0.698(5) 1 calc R . P A 1
C32 C 0.3799(6) 0.6374(3) 0.5766(4) 0.107(2) Uani 0.698(5) 1 d . U P A 1
H32A H 0.332206 0.643062 0.604370 0.160 Uiso 0.698(5) 1 calc GR . P A 1
H32B H 0.365656 0.665914 0.544584 0.160 Uiso 0.698(5) 1 calc GR . P A 1
H32C H 0.438749 0.651356 0.591931 0.160 Uiso 0.698(5) 1 calc GR . P A 1
N1 N 0.4054(6) 0.2436(5) 0.8175(5) 0.093(4) Uani 0.302(5) 1 d . U P A 2
H1A H 0.433580 0.204383 0.822250 0.112 Uiso 0.302(5) 1 calc R U P A 2
H1B H 0.428762 0.274821 0.795617 0.112 Uiso 0.302(5) 1 calc R U P A 2
N4A N 0.4552(7) 0.5616(6) 0.5790(4) 0.064(2) Uani 0.302(5) 1 d . U P A 2
N5A N 0.3318(6) 0.5727(5) 0.5270(4) 0.0588(19) Uani 0.302(5) 1 d . U P A 2
C31A C 0.4454(11) 0.6356(7) 0.5638(7) 0.087(4) Uani 0.302(5) 1 d . U P A 2
H31A H 0.485314 0.671424 0.574742 0.105 Uiso 0.302(5) 1 calc R . P A 2
C32A C 0.3731(15) 0.4551(7) 0.5566(9) 0.095(5) Uani 0.302(5) 1 d . U P A 2
H32D H 0.314712 0.444265 0.574154 0.143 Uiso 0.302(5) 1 calc GR . P A 2
H32E H 0.422769 0.433734 0.577308 0.143 Uiso 0.302(5) 1 calc GR . P A 2
H32F H 0.373045 0.437433 0.518919 0.143 Uiso 0.302(5) 1 calc GR . P A 2
C30A C 0.3766(11) 0.6426(7) 0.5347(8) 0.086(4) Uani 0.302(5) 1 d . U P A 2
H30A H 0.355409 0.684589 0.519650 0.104 Uiso 0.302(5) 1 calc R . P A 2
C29A C 0.3865(11) 0.5329(7) 0.5556(6) 0.060(3) Uani 0.302(5) 1 d . U P A 2
N6 N 0.1411(5) 0.3161(4) 0.7105(3) 0.1613(18) Uani 1 1 d . U . . .
O34 O 0.0121(4) 0.2967(4) 0.7609(2) 0.207(2) Uani 1 1 d . U . . .
C33 C 0.2002(8) 0.3657(6) 0.6849(4) 0.249(4) Uani 1 1 d . U . . .
H33A H 0.263902 0.352715 0.691133 0.374 Uiso 1 1 calc DGR . . . .
H33B H 0.188917 0.411066 0.700894 0.374 Uiso 1 1 calc GR . . . .
H33C H 0.187978 0.367151 0.645404 0.374 Uiso 1 1 calc GR . . . .
C35 C 0.1596(8) 0.2479(6) 0.7118(4) 0.242(4) Uani 1 1 d . U . . .
H35A H 0.160151 0.229708 0.674271 0.363 Uiso 1 1 calc GR . . . .
H35B H 0.112697 0.224199 0.733251 0.363 Uiso 1 1 calc GR . . . .
H35C H 0.219365 0.240444 0.728764 0.363 Uiso 1 1 calc GR . . . .
C34 C 0.0678(6) 0.3400(5) 0.7372(3) 0.163(2) Uani 1 1 d . U . . .
H34 H 0.056388 0.387845 0.738971 0.196 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
O1 Zn1 N2 114.61(9) . . ?
O1 Zn1 N4 91.71(12) . 6_557 ?
O1 Zn1 N4A 113.0(3) . 6_557 ?
O4 Zn1 O1 131.69(10) 8_665 . ?
O4 Zn1 N2 100.02(9) 8_665 . ?
O4 Zn1 N4 113.55(13) 8_665 6_557 ?
O4 Zn1 N4A 91.3(3) 8_665 6_557 ?
N2 Zn1 N4 102.13(11) . 6_557 ?
N4A Zn1 N2 100.3(3) 6_557 . ?
C1 O1 Zn1 112.58(18) . . ?
C8 O4 Zn1 125.71(19) . 8_655 ?
C10 N2 Zn1 122.65(19) . . ?
C11 N2 Zn1 130.45(18) . . ?
C11 N2 C10 106.1(2) . . ?
C9 N3 C13 122.4(2) . . ?
C11 N3 C9 107.5(2) . . ?
C11 N3 C13 129.5(2) . . ?
C29 N4 Zn1 131.4(3) . 6_657 ?
C29 N4 C31 106.4(4) . . ?
C31 N4 Zn1 122.1(3) . 6_657 ?
C29 N5 C28 126.5(4) . . ?
C30 N5 C28 125.6(4) . . ?
C30 N5 C29 107.7(4) . . ?
H1AA N1A H1AB 107.1 . . ?
C7 N1A H1AA 112.2 . . ?
C7 N1A H1AB 111.0 . . ?
O1 C1 C2 115.6(2) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 121.3(3) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 121.4(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 119.5(2) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C8 121.4(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
N1 C6 C5 126.9(4) . . ?
N1 C6 C7 112.5(4) . . ?
N1A C7 C6 114.0(3) . . ?
C2 C7 N1A 126.0(3) . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 124.9(3) . . ?
O3 C8 C5 119.4(3) . . ?
O4 C8 C5 115.7(2) . . ?
N3 C9 H9 126.4 . . ?
C10 C9 N3 107.3(3) . . ?
C10 C9 H9 126.4 . . ?
N2 C10 H10 125.5 . . ?
C9 C10 N2 109.1(3) . . ?
C9 C10 H10 125.5 . . ?
N2 C11 N3 110.0(2) . . ?
N2 C11 C12 124.5(3) . . ?
N3 C11 C12 125.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.1 . . ?
N3 C13 H13B 108.1 . . ?
N3 C13 C14 116.9(2) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C15 C14 C13 119.1(3) . . ?
C27 C14 C13 120.4(3) . . ?
C27 C14 C15 120.3(3) . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 C20 120.0(3) . . ?
C16 C15 C20 117.7(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 117.8(3) . . ?
C21 C20 C15 119.2(3) . . ?
C21 C20 C19 123.0(3) . . ?
C20 C21 C28 120.2(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 C28 120.0(3) . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 C27 120.6(3) . . ?
C23 C22 C27 117.0(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.7(4) . . ?
C27 C26 H26 118.7 . . ?
C14 C27 C22 119.4(3) . . ?
C14 C27 C26 123.3(3) . . ?
C26 C27 C22 117.3(3) . . ?
N5 C28 C21 112.9(2) . . ?
N5 C28 H28A 88.6 . . ?
N5 C28 H28B 89.2 . . ?
C21 C28 H28A 129.0 . . ?
C21 C28 H28B 117.7 . . ?
C21 C28 H28C 109.3 . . ?
C21 C28 H28D 109.8 . . ?
H28A C28 H28B 107.8 . . ?
H28C C28 H28D 108.1 . . ?
N5A C28 C21 110.9(4) . . ?
N5A C28 H28C 109.9 . . ?
N5A C28 H28D 108.8 . . ?
N4 C29 N5 109.2(5) . . ?
N4 C29 C32 123.7(5) . . ?
N5 C29 C32 127.1(5) . . ?
N5 C30 H30 126.3 . . ?
N5 C30 C31 107.4(4) . . ?
C31 C30 H30 126.3 . . ?
N4 C31 H31 125.4 . . ?
C30 C31 N4 109.3(4) . . ?
C30 C31 H31 125.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 N1 H1A 120.0 . . ?
C6 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C29A N4A C31A 103.6(11) . . ?
C30A N5A C28 125.9(9) . . ?
C29A N5A C28 132.5(11) . . ?
C29A N5A C30A 101.5(11) . . ?
N4A C31A H31A 125.5 . . ?
C30A C31A N4A 109.0(12) . . ?
C30A C31A H31A 125.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
N5A C30A H30A 125.6 . . ?
C31A C30A N5A 108.8(11) . . ?
C31A C30A H30A 125.6 . . ?
N4A C29A N5A 117.1(13) . . ?
N4A C29A C32A 121.7(14) . . ?
N5A C29A C32A 121.0(14) . . ?
C35 N6 C33 123.2(10) . . ?
C34 N6 C33 117.3(9) . . ?
C34 N6 C35 119.3(9) . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C34 H34 120.3 . . ?
O34 C34 N6 119.4(9) . . ?
O34 C34 H34 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9392(19) . ?
Zn1 O4 1.928(2) 8_665 ?
Zn1 N2 2.028(2) . ?
Zn1 N4 2.051(3) 6_557 ?
Zn1 N4A 2.027(9) 6_557 ?
O1 C1 1.270(4) . ?
O2 C1 1.225(3) . ?
O3 C8 1.221(3) . ?
O4 C8 1.261(3) . ?
N2 C10 1.375(4) . ?
N2 C11 1.324(3) . ?
N3 C9 1.358(4) . ?
N3 C11 1.347(3) . ?
N3 C13 1.475(4) . ?
N4 C29 1.329(6) . ?
N4 C31 1.347(6) . ?
N5 C28 1.489(4) . ?
N5 C29 1.356(7) . ?
N5 C30 1.330(6) . ?
N1A H1AA 0.8863 . ?
N1A H1AB 0.8894 . ?
N1A C7 1.397(5) . ?
C1 C2 1.497(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(4) . ?
C5 C6 1.394(4) . ?
C5 C8 1.505(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(4) . ?
C6 N1 1.389(8) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.335(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.485(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(4) . ?
C14 C15 1.415(4) . ?
C14 C27 1.395(5) . ?
C15 C16 1.424(4) . ?
C15 C20 1.444(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.344(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.420(5) . ?
C20 C21 1.415(4) . ?
C21 C22 1.399(4) . ?
C21 C28 1.517(4) . ?
C22 C23 1.433(5) . ?
C22 C27 1.441(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.343(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.431(5) . ?
C28 H28A 0.9704 . ?
C28 H28B 0.9699 . ?
C28 H28C 0.9701 . ?
C28 H28D 0.9700 . ?
C28 N5A 1.506(9) . ?
C29 C32 1.485(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.346(7) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N4A C31A 1.465(17) . ?
N4A C29A 1.261(18) . ?
N5A C30A 1.494(17) . ?
N5A C29A 1.290(18) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.22(2) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C32A C29A 1.498(17) . ?
C30A H30A 0.9300 . ?
N6 C33 1.411(10) . ?
N6 C35 1.330(10) . ?
N6 C34 1.314(9) . ?
O34 C34 1.282(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 3.8(4) . . . . ?
Zn1 O1 C1 C2 -175.46(17) . . . . ?
Zn1 O4 C8 O3 5.6(4) 8_655 . . . ?
Zn1 O4 C8 C5 -172.78(18) 8_655 . . . ?
Zn1 N2 C10 C9 172.2(3) . . . . ?
Zn1 N2 C11 N3 -171.28(19) . . . . ?
Zn1 N2 C11 C12 8.3(5) . . . . ?
Zn1 N4 C29 N5 -174.7(3) 6_657 . . . ?
Zn1 N4 C29 C32 4.4(9) 6_657 . . . ?
Zn1 N4 C31 C30 175.9(4) 6_657 . . . ?
Zn1 N4A C31A C30A -176.4(13) 6_657 . . . ?
Zn1 N4A C29A N5A 175.6(8) 6_657 . . . ?
Zn1 N4A C29A C32A -9(2) 6_657 . . . ?
O1 C1 C2 C3 10.2(4) . . . . ?
O1 C1 C2 C7 -170.3(2) . . . . ?
O2 C1 C2 C3 -169.1(3) . . . . ?
O2 C1 C2 C7 10.4(4) . . . . ?
N3 C9 C10 N2 -0.7(4) . . . . ?
N3 C13 C14 C15 68.1(4) . . . . ?
N3 C13 C14 C27 -117.7(3) . . . . ?
N5 C30 C31 N4 0.0(7) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C7 N1A -2.5(5) . . . . ?
C1 C2 C7 C6 178.9(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C2 C7 N1A 177.0(4) . . . . ?
C3 C2 C7 C6 -1.6(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C8 -179.5(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 N1 176.3(7) . . . . ?
C4 C5 C8 O3 7.8(4) . . . . ?
C4 C5 C8 O4 -173.8(3) . . . . ?
C5 C6 C7 N1A -177.3(3) . . . . ?
C5 C6 C7 C2 1.4(4) . . . . ?
C6 C5 C8 O3 -170.4(3) . . . . ?
C6 C5 C8 O4 8.1(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C8 C5 C6 C7 178.2(2) . . . . ?
C8 C5 C6 N1 -5.5(8) . . . . ?
C9 N3 C11 N2 0.8(4) . . . . ?
C9 N3 C11 C12 -178.8(3) . . . . ?
C9 N3 C13 C14 -141.8(3) . . . . ?
C10 N2 C11 N3 -1.2(3) . . . . ?
C10 N2 C11 C12 178.4(3) . . . . ?
C11 N2 C10 C9 1.2(4) . . . . ?
C11 N3 C9 C10 0.0(4) . . . . ?
C11 N3 C13 C14 48.6(5) . . . . ?
C13 N3 C9 C10 -171.7(3) . . . . ?
C13 N3 C11 N2 171.7(3) . . . . ?
C13 N3 C11 C12 -7.9(5) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C20 178.8(3) . . . . ?
C13 C14 C27 C22 -173.5(3) . . . . ?
C13 C14 C27 C26 5.9(4) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C14 C15 C20 C19 -178.9(3) . . . . ?
C14 C15 C20 C21 -2.5(4) . . . . ?
C15 C14 C27 C22 0.6(4) . . . . ?
C15 C14 C27 C26 -180.0(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C15 C20 C21 C22 -4.9(4) . . . . ?
C15 C20 C21 C28 175.2(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C15 C20 C21 176.8(3) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C18 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 171.3(3) . . . . ?
C19 C20 C21 C28 -8.6(4) . . . . ?
C20 C15 C16 C17 -0.5(5) . . . . ?
C20 C21 C22 C23 -168.8(3) . . . . ?
C20 C21 C22 C27 10.2(4) . . . . ?
C20 C21 C28 N5 -74.2(4) . . . . ?
C20 C21 C28 N5A -110.1(5) . . . . ?
C21 C22 C23 C24 -175.8(4) . . . . ?
C21 C22 C27 C14 -8.1(4) . . . . ?
C21 C22 C27 C26 172.4(3) . . . . ?
C21 C28 N5A C30A -85.7(11) . . . . ?
C21 C28 N5A C29A 89.9(13) . . . . ?
C22 C21 C28 N5 105.9(3) . . . . ?
C22 C21 C28 N5A 70.0(5) . . . . ?
C22 C23 C24 C25 2.4(7) . . . . ?
C23 C22 C27 C14 171.0(3) . . . . ?
C23 C22 C27 C26 -8.5(4) . . . . ?
C23 C24 C25 C26 -6.4(7) . . . . ?
C24 C25 C26 C27 2.6(7) . . . . ?
C25 C26 C27 C14 -174.5(4) . . . . ?
C25 C26 C27 C22 4.9(5) . . . . ?
C27 C14 C15 C16 -174.7(3) . . . . ?
C27 C14 C15 C20 4.6(4) . . . . ?
C27 C22 C23 C24 5.1(6) . . . . ?
C28 N5 C29 N4 -177.3(3) . . . . ?
C28 N5 C29 C32 3.6(9) . . . . ?
C28 N5 C30 C31 176.4(4) . . . . ?
C28 C21 C22 C23 11.1(5) . . . . ?
C28 C21 C22 C27 -169.9(3) . . . . ?
C28 N5A C30A C31A 176.9(12) . . . . ?
C28 N5A C29A N4A -176.7(9) . . . . ?
C28 N5A C29A C32A 8(2) . . . . ?
C29 N4 C31 C30 -1.5(6) . . . . ?
C29 N5 C28 C21 -78.9(5) . . . . ?
C29 N5 C30 C31 1.4(6) . . . . ?
C30 N5 C28 C21 107.1(5) . . . . ?
C30 N5 C29 N4 -2.4(6) . . . . ?
C30 N5 C29 C32 178.5(7) . . . . ?
C31 N4 C29 N5 2.3(6) . . . . ?
C31 N4 C29 C32 -178.5(7) . . . . ?
N1 C6 C7 C2 -175.4(6) . . . . ?
N4A C31A C30A N5A 0(2) . . . . ?
C31A N4A C29A N5A 0.3(17) . . . . ?
C31A N4A C29A C32A 175.3(15) . . . . ?
C30A N5A C29A N4A -0.3(17) . . . . ?
C30A N5A C29A C32A -175.3(15) . . . . ?
C29A N4A C31A C30A -0.2(19) . . . . ?
C29A N5A C30A C31A 0.1(19) . . . . ?
C33 N6 C34 O34 179.8(7) . . . . ?
C35 N6 C34 O34 -4.7(12) . . . . ?
