#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:55:15 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062104.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_7062104
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
_publ_section_title
;
 Amidines from cyclic amines and nitriles in the presence of zinc(ii):
 other nitriles in place of acetonitrile
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23225
_journal_page_last               23238
_journal_paper_doi               10.1039/D2NJ04668G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C15 H17 N2 O2 Zn0.5), 2.5(C7 H5 N)'
_chemical_formula_sum            'C47.5 H46.5 N6.5 O4 Zn'
_chemical_formula_weight         837.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.319(3)
_cell_angle_beta                 97.791(2)
_cell_angle_gamma                97.798(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6600(2)
_cell_length_b                   14.7528(5)
_cell_length_c                   18.8900(6)
_cell_measurement_reflns_used    14689
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0620
_cell_measurement_theta_min      2.6320
_cell_volume                     2093.56(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  88.00   1.00    7.50    --   14.05  57.00 120.00  102
  2  ω      0.00  44.00   1.00    7.50    --   14.05 -57.00 120.00   44
  3  ω    -42.00  48.00   1.00    7.50    --   14.05 -77.00  90.00   90
  4  ω    -41.00  48.00   1.00    7.50    --   14.05 -77.00 -30.00   89
  5  ω     -3.00  89.00   1.00    7.50    --   14.05  37.00  30.00   92
  6  ω    -14.00  88.00   1.00    7.50    --   14.05  57.00-120.00  102
  7  ω    -42.00  48.00   1.00    7.50    --   14.05 -77.00-120.00   90
  8  ω    -36.00  13.00   1.00    7.50    --  -14.36 -77.00-120.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324086000
_diffrn_orient_matrix_UB_12      0.0082470000
_diffrn_orient_matrix_UB_13      0.0326513000
_diffrn_orient_matrix_UB_21      -0.0123830000
_diffrn_orient_matrix_UB_22      0.0448611000
_diffrn_orient_matrix_UB_23      -0.0103373000
_diffrn_orient_matrix_UB_31      -0.0877856000
_diffrn_orient_matrix_UB_32      -0.0166915000
_diffrn_orient_matrix_UB_33      -0.0163070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37788
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.312
_diffrn_reflns_theta_min         2.537
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       needle
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0331
_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)+(0.0334P)²+0.7497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9346
_reflns_number_total             11268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04668g2.cif
_cod_data_source_block           225PhCN
_cod_depositor_comments
'Adding full bibliography for 7062097--7062109.cif.'
_cod_original_formula_sum        'C47.50 H46.50 N6.50 O4 Zn'
_cod_database_code               7062104
_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   0.883
_shelx_estimated_absorpt_t_min   0.700
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 N6, C61, C62, C63, C67, C64, C66, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61A, N6A, C62A, C63A, C67A, C64A, C66A, C65A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N6A)=Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=1-FVAR(1)
 Sof(N6)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=FVAR(1)
 Fixed Sof: N7(0.5) C71(0.5) C72(0.5) C73(0.5) H73(0.5) C74(0.5) H74(0.5)
 C75(0.5) H75(0.5) C76(0.5) H76(0.5) C77(0.5) H77(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C67A(H67A), C73(H73), C74(H74),
  C75(H75), C76(H76), C77(H77)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.427
loop_
_space_group_symop_operation_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_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 0.500000 0.000000 0.500000 0.01709(5) Uani 1 2 d S T P . .
Zn2 Zn 1.000000 0.500000 1.000000 0.01816(6) Uani 1 2 d S T P . .
O1 O 0.28583(12) -0.02006(6) 0.55573(5) 0.02088(19) Uani 1 1 d . . . . .
O3 O 0.74545(12) 0.45206(6) 0.95319(5) 0.0219(2) Uani 1 1 d . . . . .
O11 O 0.04952(13) 0.03822(7) 0.58472(5) 0.0257(2) Uani 1 1 d . . . . .
O33 O 0.47940(12) 0.49064(7) 0.91197(5) 0.0268(2) Uani 1 1 d . . . . .
N1 N 0.36490(14) 0.12259(7) 0.47378(6) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.67227(15) 0.07106(8) 0.59426(6) 0.0193(2) Uani 1 1 d . . . . .
H2 H 0.780(2) 0.0605(10) 0.5860(8) 0.019(4) Uiso 1 1 d . . . . .
N3 N 0.86937(14) 0.62887(7) 0.99517(6) 0.0181(2) Uani 1 1 d . . . . .
N4 N 1.09138(16) 0.52120(8) 0.89442(6) 0.0207(2) Uani 1 1 d . . . . .
H4 H 1.203(2) 0.5159(12) 0.9041(9) 0.031(5) Uiso 1 1 d . . . . .
N5 N 0.5351(3) -0.03805(15) 0.88617(15) 0.0922(9) Uani 1 1 d . . . . .
C10 C 0.40865(18) 0.19587(9) 0.43245(7) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.56504(19) 0.20041(10) 0.39996(8) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.637400 0.154681 0.406662 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6095(2) 0.27282(11) 0.35841(9) 0.0325(3) Uani 1 1 d . . . . .
H12 H 0.712093 0.275616 0.336830 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5025(2) 0.34250(11) 0.34804(9) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.534640 0.390864 0.319564 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3517(2) 0.34007(10) 0.37935(9) 0.0334(3) Uani 1 1 d . . . . .
H14 H 0.282397 0.387056 0.372443 0.040 Uiso 1 1 calc R . . . .
C15 C 0.30007(19) 0.26634(9) 0.42235(7) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.1441(2) 0.25888(10) 0.45492(8) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.069327 0.303613 0.448773 0.034 Uiso 1 1 calc R . . . .
C17 C 0.10316(19) 0.18580(10) 0.49550(7) 0.0242(3) Uani 1 1 d . . . . .
H17 H 0.000375 0.180118 0.517134 0.029 Uiso 1 1 calc R . . . .
C18 C 0.21874(17) 0.11896(9) 0.50421(7) 0.0184(2) Uani 1 1 d . . . . .
C19 C 0.17949(17) 0.03883(9) 0.55215(7) 0.0186(2) Uani 1 1 d . . . . .
C21 C 0.67691(19) 0.17179(9) 0.59864(7) 0.0233(3) Uani 1 1 d . . . . .
H21A H 0.560046 0.185590 0.605664 0.028 Uiso 1 1 calc R . . . .
H21B H 0.703470 0.196478 0.553541 0.028 Uiso 1 1 calc R . . . .
C22 C 0.8141(2) 0.21911(10) 0.65893(8) 0.0282(3) Uani 1 1 d . . . . .
H22A H 0.932638 0.213538 0.648322 0.034 Uiso 1 1 calc R . . . .
H22B H 0.802873 0.283761 0.661720 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7904(2) 0.17805(10) 0.73074(8) 0.0287(3) Uani 1 1 d . . . . .
H23A H 0.681459 0.193419 0.745777 0.034 Uiso 1 1 calc R . . . .
H23B H 0.889015 0.203772 0.766400 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7824(2) 0.07437(10) 0.72540(8) 0.0280(3) Uani 1 1 d . . . . .
H24A H 0.754017 0.048673 0.769945 0.034 Uiso 1 1 calc R . . . .
H24B H 0.897793 0.059060 0.717720 0.034 Uiso 1 1 calc R . . . .
C25 C 0.64213(19) 0.03293(10) 0.66403(7) 0.0255(3) Uani 1 1 d . . . . .
H25A H 0.642213 -0.032789 0.661037 0.031 Uiso 1 1 calc R . . . .
H25B H 0.525771 0.043865 0.674163 0.031 Uiso 1 1 calc R . . . .
C30 C 0.93274(18) 0.71886(9) 1.01645(7) 0.0194(3) Uani 1 1 d . . . . .
C31 C 1.11187(19) 0.74209(9) 1.04831(7) 0.0240(3) Uani 1 1 d . . . . .
H31 H 1.186537 0.697268 1.053899 0.029 Uiso 1 1 calc R . . . .
C32 C 1.1750(2) 0.83092(10) 1.07092(8) 0.0273(3) Uani 1 1 d . . . . .
H32 H 1.292548 0.845743 1.092203 0.033 Uiso 1 1 calc R . . . .
C33 C 1.0651(2) 0.89993(10) 1.06248(8) 0.0286(3) Uani 1 1 d . . . . .
H33 H 1.110051 0.959707 1.078519 0.034 Uiso 1 1 calc R . . . .
C34 C 0.8929(2) 0.87951(9) 1.03085(8) 0.0269(3) Uani 1 1 d . . . . .
H34 H 0.821328 0.925666 1.024754 0.032 Uiso 1 1 calc R . . . .
C35 C 0.82217(18) 0.78847(9) 1.00723(7) 0.0217(3) Uani 1 1 d . . . . .
C36 C 0.64367(19) 0.76316(10) 0.97542(8) 0.0263(3) Uani 1 1 d . . . . .
H36 H 0.567582 0.807196 0.968445 0.032 Uiso 1 1 calc R . . . .
C37 C 0.58371(18) 0.67408(10) 0.95508(8) 0.0247(3) Uani 1 1 d . . . . .
H37 H 0.466363 0.656660 0.934324 0.030 Uiso 1 1 calc R . . . .
C38 C 0.70163(17) 0.60835(9) 0.96581(7) 0.0189(2) Uani 1 1 d . . . . .
C39 C 0.63482(17) 0.50862(9) 0.94171(7) 0.0194(3) Uani 1 1 d . . . . .
C41 C 1.0835(2) 0.61362(10) 0.86711(8) 0.0286(3) Uani 1 1 d . . . . .
H41A H 1.145687 0.658482 0.903445 0.034 Uiso 1 1 calc R . . . .
H41B H 0.960124 0.623917 0.858643 0.034 Uiso 1 1 calc R . . . .
C42 C 1.1648(2) 0.62872(11) 0.79808(9) 0.0351(4) Uani 1 1 d . . . . .
H42A H 1.149523 0.689253 0.781484 0.042 Uiso 1 1 calc R . . . .
H42B H 1.291351 0.625156 0.807195 0.042 Uiso 1 1 calc R . . . .
C43 C 1.0761(2) 0.55685(12) 0.74081(8) 0.0355(4) Uani 1 1 d . . . . .
H43A H 0.952261 0.564676 0.727764 0.043 Uiso 1 1 calc R . . . .
H43B H 1.134572 0.564009 0.698445 0.043 Uiso 1 1 calc R . . . .
C44 C 1.0878(3) 0.46194(12) 0.76890(9) 0.0406(4) Uani 1 1 d . . . . .
H44A H 1.211435 0.451941 0.776765 0.049 Uiso 1 1 calc R . . . .
H44B H 1.023949 0.416299 0.733515 0.049 Uiso 1 1 calc R . . . .
C45 C 1.0095(2) 0.45072(11) 0.83869(8) 0.0349(4) Uani 1 1 d . . . . .
H45A H 0.882666 0.453441 0.829255 0.042 Uiso 1 1 calc R . . . .
H45B H 1.025293 0.390781 0.856445 0.042 Uiso 1 1 calc R . . . .
C51 C 0.3966(3) -0.06382(14) 0.85675(13) 0.0580(6) Uani 1 1 d . . . . .
C52 C 0.2221(2) -0.09617(10) 0.81987(10) 0.0360(4) Uani 1 1 d . . . . .
C53 C 0.1863(3) -0.09202(11) 0.74553(10) 0.0407(4) Uani 1 1 d . . . . .
H53 H 0.275969 -0.068903 0.719532 0.049 Uiso 1 1 calc R . . . .
C54 C 0.0184(3) -0.12220(12) 0.71117(9) 0.0424(4) Uani 1 1 d . . . . .
H54 H -0.006098 -0.119015 0.661773 0.051 Uiso 1 1 calc R . . . .
C55 C -0.1135(3) -0.15702(12) 0.74926(9) 0.0406(4) Uani 1 1 d . . . . .
H55 H -0.226630 -0.178210 0.725441 0.049 Uiso 1 1 calc R . . . .
C56 C -0.0800(2) -0.16092(12) 0.82285(9) 0.0385(4) Uani 1 1 d . . . . .
H56 H -0.170777 -0.184017 0.848304 0.046 Uiso 1 1 calc R . . . .
C57 C 0.0874(2) -0.13073(11) 0.85850(9) 0.0371(4) Uani 1 1 d . . . . .
H57 H 0.110346 -0.133401 0.907974 0.045 Uiso 1 1 calc R . . . .
N6 N 0.5297(11) 0.4272(4) 0.6299(5) 0.152(4) Uani 0.483(4) 1 d . U . A 1
C61 C 0.4800(9) 0.3769(3) 0.6693(4) 0.081(2) Uani 0.483(4) 1 d . U . A 1
C62 C 0.4202(10) 0.3124(5) 0.7197(4) 0.0346(14) Uani 0.483(4) 1 d . U . A 1
C63 C 0.4721(7) 0.3320(5) 0.7906(5) 0.0437(17) Uani 0.483(4) 1 d . U . A 1
H63 H 0.541410 0.387426 0.806123 0.052 Uiso 0.483(4) 1 calc R . . A 1
C64 C 0.4218(12) 0.2697(8) 0.8388(4) 0.053(2) Uani 0.483(4) 1 d . U . A 1
H64 H 0.455618 0.282347 0.887527 0.064 Uiso 0.483(4) 1 calc R . . A 1
C65 C 0.3193(11) 0.1870(6) 0.8141(5) 0.053(2) Uani 0.483(4) 1 d . U . A 1
H65 H 0.285489 0.144009 0.846641 0.063 Uiso 0.483(4) 1 calc R . . A 1
C66 C 0.2674(8) 0.1682(4) 0.7420(5) 0.0382(17) Uani 0.483(4) 1 d . U . A 1
H66 H 0.198493 0.112916 0.725795 0.046 Uiso 0.483(4) 1 calc R . . A 1
C67 C 0.3184(9) 0.2314(6) 0.6949(3) 0.0307(14) Uani 0.483(4) 1 d . U . A 1
H67 H 0.284253 0.219701 0.646005 0.037 Uiso 0.483(4) 1 calc R . . A 1
N6A N 0.6168(5) 0.4839(3) 0.7275(3) 0.094(2) Uani 0.517(4) 1 d . U . A 2
C61A C 0.5424(5) 0.4148(3) 0.7390(3) 0.0575(14) Uani 0.517(4) 1 d . U . A 2
C62A C 0.4513(6) 0.3272(4) 0.7522(4) 0.0304(13) Uani 0.517(4) 1 d . U . A 2
C63A C 0.4641(8) 0.3003(4) 0.8221(4) 0.0297(12) Uani 0.517(4) 1 d . U . A 2
H63A H 0.529144 0.338727 0.858932 0.036 Uiso 0.517(4) 1 calc R . . A 2
C64A C 0.3781(7) 0.2148(5) 0.8364(3) 0.0304(11) Uani 0.517(4) 1 d . U . A 2
H64A H 0.386899 0.195157 0.883067 0.037 Uiso 0.517(4) 1 calc R . . A 2
C65A C 0.2794(6) 0.1589(3) 0.7811(4) 0.0319(12) Uani 0.517(4) 1 d . U . A 2
H65A H 0.220988 0.101863 0.790345 0.038 Uiso 0.517(4) 1 calc R . . A 2
C66A C 0.2686(8) 0.1886(5) 0.7120(3) 0.0320(13) Uani 0.517(4) 1 d . U . A 2
H66A H 0.202325 0.151072 0.674860 0.038 Uiso 0.517(4) 1 calc R . . A 2
C67A C 0.3531(9) 0.2715(6) 0.6974(3) 0.0332(14) Uani 0.517(4) 1 d . U . A 2
H67A H 0.344644 0.290655 0.650654 0.040 Uiso 0.517(4) 1 calc R . . A 2
N7 N 1.4469(6) 0.6216(3) 0.4425(2) 0.0660(10) Uani 0.5 1 d . . . B -1
C71 C 1.3219(6) 0.5837(3) 0.4605(2) 0.0475(9) Uani 0.5 1 d . . . B -1
C72 C 1.172(3) 0.5334(9) 0.4859(9) 0.053(2) Uani 0.5 1 d . . . B -1
C73 C 1.0107(14) 0.5417(5) 0.4503(4) 0.0586(18) Uani 0.5 1 d . . . B -1
H73 H 1.002399 0.578327 0.410882 0.070 Uiso 0.5 1 calc R . . B -1
C74 C 0.8610(12) 0.4976(6) 0.4708(5) 0.068(2) Uani 0.5 1 d . . . B -1
H74 H 0.750954 0.504815 0.445752 0.082 Uiso 0.5 1 calc R . . B -1
C75 C 0.868(3) 0.4444(11) 0.5260(10) 0.077(4) Uani 0.5 1 d . . . B -1
H75 H 0.763176 0.413442 0.538177 0.092 Uiso 0.5 1 calc R . . B -1
C76 C 1.0310(14) 0.4333(5) 0.5668(4) 0.063(2) Uani 0.5 1 d . . . B -1
H76 H 1.034760 0.396772 0.606314 0.075 Uiso 0.5 1 calc R . . B -1
C77 C 1.1867(10) 0.4790(4) 0.5462(4) 0.0503(14) Uani 0.5 1 d . . . B -1
H77 H 1.297360 0.473658 0.571598 0.060 Uiso 0.5 1 calc R . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O1 180.0 . 2_656 ?
O1 Zn1 N1 77.55(4) 2_656 2_656 ?
O1 Zn1 N1 77.55(4) . . ?
O1 Zn1 N1 102.45(4) 2_656 . ?
O1 Zn1 N1 102.45(4) . 2_656 ?
O1 Zn1 N2 91.50(4) . . ?
O1 Zn1 N2 88.50(4) 2_656 . ?
O1 Zn1 N2 88.50(4) . 2_656 ?
O1 Zn1 N2 91.50(4) 2_656 2_656 ?
N1 Zn1 N1 180.0 . 2_656 ?
N2 Zn1 N1 92.92(4) . . ?
N2 Zn1 N1 92.92(4) 2_656 2_656 ?
N2 Zn1 N1 87.08(4) 2_656 . ?
N2 Zn1 N1 87.08(4) . 2_656 ?
N2 Zn1 N2 180.0 . 2_656 ?
O3 Zn2 O3 180.0 . 2_767 ?
O3 Zn2 N3 102.26(4) 2_767 . ?
O3 Zn2 N3 77.74(4) 2_767 2_767 ?
O3 Zn2 N3 102.27(4) . 2_767 ?
O3 Zn2 N3 77.73(4) . . ?
O3 Zn2 N4 88.21(4) . 2_767 ?
O3 Zn2 N4 91.79(4) . . ?
O3 Zn2 N4 88.21(4) 2_767 . ?
O3 Zn2 N4 91.79(4) 2_767 2_767 ?
N3 Zn2 N3 180.0 2_767 . ?
N4 Zn2 N3 92.70(4) . . ?
N4 Zn2 N3 92.69(4) 2_767 2_767 ?
N4 Zn2 N3 87.31(4) 2_767 . ?
N4 Zn2 N3 87.30(4) . 2_767 ?
N4 Zn2 N4 180.00(6) . 2_767 ?
C19 O1 Zn1 118.62(8) . . ?
C39 O3 Zn2 118.61(8) . . ?
C10 N1 Zn1 130.99(9) . . ?
C18 N1 Zn1 110.30(8) . . ?
C18 N1 C10 118.70(11) . . ?
C21 N2 Zn1 115.13(8) . . ?
C25 N2 Zn1 115.23(8) . . ?
C25 N2 C21 109.56(11) . . ?
C30 N3 Zn2 132.26(9) . . ?
C38 N3 Zn2 109.22(8) . . ?
C38 N3 C30 118.52(11) . . ?
C41 N4 Zn2 115.07(9) . . ?
C41 N4 C45 110.48(12) . . ?
C45 N4 Zn2 114.39(9) . . ?
N1 C10 C11 119.04(12) . . ?
N1 C10 C15 121.21(12) . . ?
C11 C10 C15 119.76(12) . . ?
C12 C11 C10 119.54(14) . . ?
C11 C12 C13 120.99(15) . . ?
C14 C13 C12 120.58(14) . . ?
C13 C14 C15 120.39(14) . . ?
C10 C15 C14 118.74(14) . . ?
C16 C15 C10 118.12(13) . . ?
C16 C15 C14 123.14(14) . . ?
C17 C16 C15 119.73(13) . . ?
C16 C17 C18 119.13(13) . . ?
N1 C18 C17 123.11(12) . . ?
N1 C18 C19 116.99(11) . . ?
C17 C18 C19 119.89(12) . . ?
O1 C19 C18 116.44(11) . . ?
O11 C19 O1 126.13(12) . . ?
O11 C19 C18 117.41(12) . . ?
N2 C21 C22 113.35(11) . . ?
C23 C22 C21 111.86(12) . . ?
C22 C23 C24 110.55(12) . . ?
C23 C24 C25 110.77(12) . . ?
N2 C25 C24 112.91(11) . . ?
N3 C30 C31 119.33(12) . . ?
N3 C30 C35 121.45(12) . . ?
C31 C30 C35 119.22(12) . . ?
C32 C31 C30 119.75(13) . . ?
C31 C32 C33 121.15(14) . . ?
C34 C33 C32 120.18(13) . . ?
C33 C34 C35 120.42(13) . . ?
C34 C35 C30 119.26(13) . . ?
C36 C35 C30 117.94(12) . . ?
C36 C35 C34 122.79(13) . . ?
C37 C36 C35 119.68(13) . . ?
C36 C37 C38 119.27(13) . . ?
N3 C38 C37 123.13(12) . . ?
N3 C38 C39 117.70(11) . . ?
C37 C38 C39 119.16(12) . . ?
O3 C39 C38 116.72(11) . . ?
O33 C39 O3 126.04(12) . . ?
O33 C39 C38 117.23(12) . . ?
N4 C41 C42 113.59(12) . . ?
C43 C42 C41 110.32(13) . . ?
C44 C43 C42 109.58(13) . . ?
C43 C44 C45 111.19(14) . . ?
N4 C45 C44 113.15(13) . . ?
N5 C51 C52 179.9(4) . . ?
C53 C52 C51 120.35(18) . . ?
C57 C52 C51 119.71(17) . . ?
C57 C52 C53 119.94(16) . . ?
C54 C53 C52 119.66(16) . . ?
C55 C54 C53 120.29(16) . . ?
C54 C55 C56 120.55(17) . . ?
C57 C56 C55 120.16(17) . . ?
C56 C57 C52 119.40(15) . . ?
N6 C61 C62 178.9(8) . . ?
C63 C62 C61 118.9(9) . . ?
C63 C62 C67 121.8(7) . . ?
C67 C62 C61 119.2(8) . . ?
C62 C63 C64 119.4(7) . . ?
C63 C64 C65 119.2(6) . . ?
C66 C65 C64 120.8(6) . . ?
C67 C66 C65 119.1(5) . . ?
C66 C67 C62 119.7(6) . . ?
N6A C61A C62A 178.8(7) . . ?
C63A C62A C61A 117.7(7) . . ?
C67A C62A C61A 121.2(7) . . ?
C67A C62A C63A 121.0(4) . . ?
C62A C63A C64A 118.9(5) . . ?
C65A C64A C63A 119.8(6) . . ?
C66A C65A C64A 119.5(6) . . ?
C67A C66A C65A 121.1(6) . . ?
C66A C67A C62A 119.6(5) . . ?
N7 C71 C72 176.4(7) . . ?
C73 C72 C71 116.7(11) . . ?
C73 C72 C77 120.1(14) . . ?
C77 C72 C71 123.2(13) . . ?
C72 C73 C74 121.0(9) . . ?
C75 C74 C73 121.0(10) . . ?
C74 C75 C76 121.6(15) . . ?
C77 C76 C75 117.8(10) . . ?
C76 C77 C72 118.4(10) . . ?
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 2.0587(9) . ?
Zn1 O1 2.0588(9) 2_656 ?
Zn1 N1 2.2355(11) 2_656 ?
Zn1 N1 2.2355(11) . ?
Zn1 N2 2.2164(11) . ?
Zn1 N2 2.2164(11) 2_656 ?
Zn2 O3 2.0527(9) 2_767 ?
Zn2 O3 2.0527(9) . ?
Zn2 N3 2.2635(11) . ?
Zn2 N3 2.2635(11) 2_767 ?
Zn2 N4 2.2167(12) . ?
Zn2 N4 2.2167(12) 2_767 ?
O1 C19 1.2660(16) . ?
O3 C39 1.2696(16) . ?
O11 C19 1.2384(16) . ?
O33 C39 1.2367(16) . ?
N1 C10 1.3790(16) . ?
N1 C18 1.3215(17) . ?
N2 C21 1.4818(17) . ?
N2 C25 1.4791(17) . ?
N3 C30 1.3811(16) . ?
N3 C38 1.3205(16) . ?
N4 C41 1.4748(18) . ?
N4 C45 1.4752(18) . ?
N5 C51 1.140(3) . ?
C10 C11 1.413(2) . ?
C10 C15 1.4177(19) . ?
C11 C12 1.373(2) . ?
C12 C13 1.400(2) . ?
C13 C14 1.364(2) . ?
C14 C15 1.418(2) . ?
C15 C16 1.409(2) . ?
C16 C17 1.364(2) . ?
C17 C18 1.4100(18) . ?
C18 C19 1.5280(18) . ?
C21 C22 1.5259(19) . ?
C22 C23 1.521(2) . ?
C23 C24 1.523(2) . ?
C24 C25 1.5244(19) . ?
C30 C31 1.4147(19) . ?
C30 C35 1.4165(18) . ?
C31 C32 1.3711(19) . ?
C32 C33 1.405(2) . ?
C33 C34 1.364(2) . ?
C34 C35 1.4163(19) . ?
C35 C36 1.414(2) . ?
C36 C37 1.360(2) . ?
C37 C38 1.4122(18) . ?
C38 C39 1.5284(18) . ?
C41 C42 1.528(2) . ?
C42 C43 1.519(2) . ?
C43 C44 1.518(2) . ?
C44 C45 1.524(2) . ?
C51 C52 1.435(3) . ?
C52 C53 1.398(2) . ?
C52 C57 1.391(2) . ?
C53 C54 1.371(3) . ?
C54 C55 1.370(3) . ?
C55 C56 1.383(2) . ?
C56 C57 1.376(2) . ?
N6 C61 1.129(6) . ?
C61 C62 1.436(8) . ?
C62 C63 1.357(7) . ?
C62 C67 1.371(7) . ?
C63 C64 1.364(9) . ?
C64 C65 1.392(10) . ?
C65 C66 1.376(8) . ?
C66 C67 1.360(7) . ?
N6A C61A 1.139(5) . ?
C61A C62A 1.427(6) . ?
C62A C63A 1.381(7) . ?
C62A C67A 1.376(7) . ?
C63A C64A 1.392(6) . ?
C64A C65A 1.387(6) . ?
C65A C66A 1.381(7) . ?
C66A C67A 1.357(7) . ?
N7 C71 1.138(5) . ?
C71 C72 1.43(2) . ?
C72 C73 1.35(2) . ?
C72 C77 1.409(16) . ?
C73 C74 1.349(15) . ?
C74 C75 1.318(17) . ?
C75 C76 1.405(18) . ?
C76 C77 1.396(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O11 0.895(16) 2.136(16) 3.0225(15) 170.7(13) 1_655 yes
N4 H4 O33 0.866(18) 2.183(18) 3.0415(15) 170.8(16) 1_655 yes
