#------------------------------------------------------------------------------
#$Date: 2023-01-06 10:55:15 +0100 (Fri 06 de Jan de 2023) $
#$Revision: 280205 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/21/7062105.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_7062105
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
'C31 H26 N4 O4 Zn, C30 H18 N3 O6 Zn, C11 H15 N2'
_chemical_formula_sum            'C72 H59 N9 O10 Zn2'
_chemical_formula_weight         1341.02
_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                107.957(3)
_cell_angle_beta                 98.357(3)
_cell_angle_gamma                93.583(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8931(3)
_cell_length_b                   17.7112(6)
_cell_length_c                   19.4839(6)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0120
_cell_measurement_theta_min      2.8310
_cell_volume                     3192.21(19)
_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 0.868
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  48.00   1.00   70.00    --   14.05 -77.00  90.00   89
  2  ω    -16.00  87.00   1.00   70.00    --   14.05  57.00-120.00  103
  3  ω    -21.00   6.00   1.00   70.00    --  -14.36 -77.00 -30.00   27
  4  ω    -44.00  60.00   1.00   70.00    --  -14.36  57.00 -30.00  104
  5  ω    -41.00 -12.00   1.00   70.00    --  -14.36 -77.00 -60.00   29
  6  ω    -25.00   0.00   1.00   70.00    --  -14.36  77.00 -30.00   25
;
_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      -0.0525870000
_diffrn_orient_matrix_UB_12      -0.0137149000
_diffrn_orient_matrix_UB_13      0.0159007000
_diffrn_orient_matrix_UB_21      -0.0031282000
_diffrn_orient_matrix_UB_22      0.0398009000
_diffrn_orient_matrix_UB_23      0.0221457000
_diffrn_orient_matrix_UB_31      -0.0504508000
_diffrn_orient_matrix_UB_32      0.0048427000
_diffrn_orient_matrix_UB_33      -0.0276877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.295
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85964
_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    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0584
_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)+(0.0635P)²+1.4044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10407
_reflns_number_total             16589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04668g2.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 7062097--7062109.cif.'
_cod_original_cell_volume        3192.21(18)
_cod_database_code               7062105
_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   0.976
_shelx_estimated_absorpt_t_min   0.791
_reflns_odcompleteness_completeness 99.92
_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.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
 C57(H57), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C71(H71),
  C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.817
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 -0.13007(3) 0.65278(2) 0.97919(2) 0.02609(10) Uani 1 1 d . . . . .
Zn2 Zn 0.40420(4) 0.74879(2) 0.52849(2) 0.03041(11) Uani 1 1 d . . . . .
O1 O -0.0256(2) 0.62117(12) 1.06090(13) 0.0330(5) Uani 1 1 d . . . . .
O2 O -0.3103(2) 0.70124(13) 0.98442(15) 0.0397(6) Uani 1 1 d . . . . .
O5 O 0.2250(2) 0.69615(13) 0.46275(13) 0.0353(5) Uani 1 1 d . . . . .
O6 O 0.5372(3) 0.82076(15) 0.61477(15) 0.0551(8) Uani 1 1 d . . . . .
O7 O 0.5558(2) 0.70607(14) 0.47010(13) 0.0372(5) Uani 1 1 d . . . . .
O11 O -0.0269(2) 0.53698(13) 1.12547(13) 0.0350(5) Uani 1 1 d . . . . .
O22 O -0.4042(3) 0.81419(17) 1.0247(2) 0.0682(9) Uani 1 1 d . . . . .
O55 O 0.0740(2) 0.58676(14) 0.42021(14) 0.0399(6) Uani 1 1 d . . . . .
O66 O 0.6062(4) 0.9014(2) 0.7292(2) 0.0931(12) Uani 1 1 d . . . . .
O77 O 0.6892(3) 0.7273(2) 0.39413(18) 0.0657(9) Uani 1 1 d . . . . .
N1 N -0.2471(2) 0.53953(14) 0.96763(14) 0.0248(5) Uani 1 1 d . . . . .
N2 N -0.0593(3) 0.77654(15) 1.04115(15) 0.0282(6) Uani 1 1 d . . . . .
N3 N -0.0565(3) 0.62282(16) 0.88577(15) 0.0277(6) Uani 1 1 d . . . . .
H3 H -0.032(3) 0.5785(18) 0.8752(16) 0.010(7) Uiso 1 1 d . . . . .
N4 N 0.0391(3) 0.64013(15) 0.78825(14) 0.0277(6) Uani 1 1 d . . . . .
N5 N 0.3812(2) 0.63305(15) 0.54904(14) 0.0257(5) Uani 1 1 d . . . . .
N6 N 0.2772(3) 0.81476(18) 0.62544(18) 0.0426(8) Uani 1 1 d . . . . .
N7 N 0.4220(3) 0.83167(15) 0.46402(15) 0.0314(6) Uani 1 1 d . . . . .
N8 N 0.9392(3) 0.6900(2) 0.34396(18) 0.0385(7) Uani 1 1 d . . . . .
H8A H 0.978(4) 0.653(2) 0.357(2) 0.054(12) Uiso 1 1 d . . . . .
H8B H 0.865(4) 0.701(2) 0.361(2) 0.050(12) Uiso 1 1 d . . . . .
N9 N 1.1071(3) 0.71512(15) 0.28082(15) 0.0293(6) Uani 1 1 d . . . . .
C10 C -0.3658(3) 0.50184(17) 0.91997(17) 0.0264(6) Uani 1 1 d . . . . .
C11 C -0.4152(3) 0.53115(19) 0.86257(18) 0.0320(7) Uani 1 1 d . . . . .
H11 H -0.365979 0.574228 0.856173 0.038 Uiso 1 1 calc R . . . .
C12 C -0.5360(3) 0.4960(2) 0.81629(19) 0.0363(8) Uani 1 1 d . . . . .
H12 H -0.568999 0.516009 0.778980 0.044 Uiso 1 1 calc R . . . .
C13 C -0.6101(3) 0.4306(2) 0.8244(2) 0.0382(8) Uani 1 1 d . . . . .
H13 H -0.691737 0.407397 0.792358 0.046 Uiso 1 1 calc R . . . .
C14 C -0.5641(3) 0.40044(19) 0.87874(19) 0.0348(8) Uani 1 1 d . . . . .
H14 H -0.614608 0.356733 0.883381 0.042 Uiso 1 1 calc R . . . .
C15 C -0.4400(3) 0.43491(17) 0.92837(18) 0.0273(7) Uani 1 1 d . . . . .
C16 C -0.3870(3) 0.40700(18) 0.98580(18) 0.0305(7) Uani 1 1 d . . . . .
H16 H -0.433561 0.363503 0.992898 0.037 Uiso 1 1 calc R . . . .
C17 C -0.2672(3) 0.44387(17) 1.03098(18) 0.0279(7) Uani 1 1 d . . . . .
H17 H -0.229567 0.424710 1.068084 0.033 Uiso 1 1 calc R . . . .
C18 C -0.2008(3) 0.51135(17) 1.02093(16) 0.0233(6) Uani 1 1 d . . . . .
C19 C -0.0729(3) 0.55961(18) 1.07388(18) 0.0269(7) Uani 1 1 d . . . . .
C20 C 0.0726(3) 0.81220(19) 1.07185(18) 0.0304(7) Uani 1 1 d . . . . .
C21 C 0.1843(3) 0.7704(2) 1.05499(19) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.169978 0.718009 1.023468 0.041 Uiso 1 1 calc R . . . .
C22 C 0.3149(4) 0.8063(2) 1.0847(2) 0.0503(10) Uani 1 1 d . . . . .
H22 H 0.389145 0.778492 1.072144 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3389(4) 0.8844(3) 1.1340(3) 0.0618(13) Uani 1 1 d . . . . .
H23 H 0.428752 0.907487 1.154066 0.074 Uiso 1 1 calc R . . . .
C24 C 0.2320(4) 0.9269(2) 1.1529(2) 0.0570(12) Uani 1 1 d . . . . .
H24 H 0.248676 0.978246 1.186330 0.068 Uiso 1 1 calc R . . . .
C25 C 0.0960(4) 0.8923(2) 1.12129(19) 0.0379(8) Uani 1 1 d . . . . .
C26 C -0.0185(4) 0.9339(2) 1.1347(2) 0.0462(9) Uani 1 1 d . . . . .
H26 H -0.006808 0.985829 1.167031 0.055 Uiso 1 1 calc R . . . .
C27 C -0.1469(4) 0.8982(2) 1.1002(2) 0.0440(9) Uani 1 1 d . . . . .
H27 H -0.222733 0.926448 1.106779 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1636(3) 0.81833(19) 1.0547(2) 0.0339(8) Uani 1 1 d . . . . .
C29 C -0.3043(3) 0.7751(2) 1.0186(2) 0.0434(9) Uani 1 1 d . . . . .
C31 C -0.0224(3) 0.66614(17) 0.84638(17) 0.0246(6) Uani 1 1 d . . . . .
C32 C -0.0538(3) 0.75076(17) 0.86772(17) 0.0275(7) Uani 1 1 d . . . . .
C33 C -0.1890(4) 0.7666(2) 0.85954(19) 0.0377(8) Uani 1 1 d . . . . .
H33 H -0.259214 0.724868 0.838079 0.045 Uiso 1 1 calc R . . . .
C34 C -0.2205(5) 0.8449(2) 0.8833(2) 0.0503(10) Uani 1 1 d . . . . .
H34 H -0.311519 0.855619 0.877905 0.060 Uiso 1 1 calc R . . . .
C35 C -0.1160(5) 0.9065(2) 0.9149(2) 0.0571(12) Uani 1 1 d . . . . .
H35 H -0.136709 0.958923 0.930932 0.068 Uiso 1 1 calc R . . . .
C36 C 0.0190(5) 0.8909(2) 0.9229(2) 0.0501(11) Uani 1 1 d . . . . .
H36 H 0.088860 0.932835 0.944759 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0515(4) 0.81341(19) 0.89860(18) 0.0370(8) Uani 1 1 d . . . . .
H37 H 0.142828 0.803178 0.902850 0.044 Uiso 1 1 calc R . . . .
C41 C 0.0690(3) 0.68642(19) 0.73992(18) 0.0327(7) Uani 1 1 d . . . . .
H41A H 0.151502 0.723748 0.761392 0.039 Uiso 1 1 calc R . . . .
H41B H -0.007171 0.715641 0.730025 0.039 Uiso 1 1 calc R . . . .
C42 C 0.0894(4) 0.6220(2) 0.6703(2) 0.0448(9) Uani 1 1 d . . . . .
H42A H 0.002372 0.600441 0.637658 0.054 Uiso 1 1 calc R . . . .
H42B H 0.151148 0.643062 0.644472 0.054 Uiso 1 1 calc R . . . .
C43 C 0.1519(4) 0.5589(2) 0.6989(2) 0.0384(8) Uani 1 1 d . . . . .
H43A H 0.138019 0.507307 0.660850 0.046 Uiso 1 1 calc R . . . .
H43B H 0.249694 0.573685 0.717096 0.046 Uiso 1 1 calc R . . . .
C44 C 0.0746(3) 0.55744(19) 0.76046(19) 0.0333(7) Uani 1 1 d . . . . .
H44A H -0.007513 0.519386 0.742238 0.040 Uiso 1 1 calc R . . . .
H44B H 0.132298 0.543672 0.798522 0.040 Uiso 1 1 calc R . . . .
C50 C 0.4687(3) 0.60034(18) 0.59045(16) 0.0263(6) Uani 1 1 d . . . . .
C51 C 0.5905(3) 0.6469(2) 0.63362(18) 0.0332(7) Uani 1 1 d . . . . .
H51 H 0.609779 0.699240 0.634386 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6803(3) 0.6148(2) 0.6744(2) 0.0401(8) Uani 1 1 d . . . . .
H52 H 0.760260 0.645864 0.702736 0.048 Uiso 1 1 calc R . . . .
C53 C 0.6535(4) 0.5359(2) 0.6741(2) 0.0411(9) Uani 1 1 d . . . . .
H53 H 0.714849 0.515403 0.702702 0.049 Uiso 1 1 calc R . . . .
C54 C 0.5372(3) 0.4892(2) 0.63189(18) 0.0348(8) Uani 1 1 d . . . . .
H54 H 0.520634 0.436702 0.631319 0.042 Uiso 1 1 calc R . . . .
C55 C 0.4418(3) 0.52025(18) 0.58893(17) 0.0278(7) Uani 1 1 d . . . . .
C56 C 0.3203(3) 0.47481(19) 0.54465(18) 0.0325(7) Uani 1 1 d . . . . .
H56 H 0.299326 0.422267 0.542940 0.039 Uiso 1 1 calc R . . . .
C57 C 0.2343(3) 0.50815(18) 0.50457(18) 0.0302(7) Uani 1 1 d . . . . .
H57 H 0.153233 0.479054 0.475616 0.036 Uiso 1 1 calc R . . . .
C58 C 0.2695(3) 0.58772(18) 0.50737(17) 0.0270(7) Uani 1 1 d . . . . .
C59 C 0.1807(3) 0.62559(19) 0.45958(18) 0.0296(7) Uani 1 1 d . . . . .
C60 C 0.1436(4) 0.8193(2) 0.6367(2) 0.0524(11) Uani 1 1 d . . . . .
C61 C 0.0349(5) 0.7854(3) 0.5765(3) 0.0717(15) Uani 1 1 d . . . . .
H61 H 0.060725 0.763032 0.531156 0.086 Uiso 1 1 calc R . . . .
C62 C -0.0962(5) 0.7818(3) 0.5771(3) 0.0746(16) Uani 1 1 d . . . . .
H62 H -0.160963 0.755856 0.535359 0.090 Uiso 1 1 calc R . . . .
C63 C -0.1360(5) 0.8223(3) 0.6498(3) 0.0723(15) Uani 1 1 d . . . . .
H63 H -0.229271 0.822528 0.651994 0.087 Uiso 1 1 calc R . . . .
C64 C -0.0452(5) 0.8586(3) 0.7124(3) 0.0642(13) Uani 1 1 d . . . . .
H64 H -0.073726 0.883385 0.756483 0.077 Uiso 1 1 calc R . . . .
C65 C 0.1022(4) 0.8564(2) 0.7065(2) 0.0533(11) Uani 1 1 d . . . . .
C66 C 0.2148(5) 0.8897(2) 0.7649(2) 0.0579(12) Uani 1 1 d . . . . .
H66 H 0.195776 0.912411 0.811801 0.070 Uiso 1 1 calc R . . . .
C67 C 0.3419(5) 0.8902(2) 0.7568(3) 0.0660(14) Uani 1 1 d . . . . .
H67 H 0.411757 0.913461 0.796789 0.079 Uiso 1 1 calc R . . . .
C68 C 0.3734(4) 0.8553(2) 0.6872(3) 0.0530(12) Uani 1 1 d . . . . .
C69 C 0.5184(5) 0.8581(3) 0.6754(3) 0.0594(12) Uani 1 1 d . . . . .
C70 C 0.3529(3) 0.89620(18) 0.46188(18) 0.0342(8) Uani 1 1 d . . . . .
C71 C 0.2486(4) 0.9156(2) 0.5039(2) 0.0466(9) Uani 1 1 d . . . . .
H71 H 0.224434 0.883878 0.531363 0.056 Uiso 1 1 calc R . . . .
C72 C 0.1820(5) 0.9817(2) 0.5043(2) 0.0564(11) Uani 1 1 d . . . . .
H72 H 0.114938 0.995237 0.533382 0.068 Uiso 1 1 calc R . . . .
C73 C 0.2137(5) 1.0286(2) 0.4616(3) 0.0579(12) Uani 1 1 d . . . . .
H73 H 0.167305 1.072888 0.462484 0.070 Uiso 1 1 calc R . . . .
C74 C 0.3102(5) 1.0106(2) 0.4195(3) 0.0590(13) Uani 1 1 d . . . . .
H74 H 0.329328 1.041843 0.390776 0.071 Uiso 1 1 calc R . . . .
C75 C 0.3842(4) 0.9435(2) 0.4184(2) 0.0463(10) Uani 1 1 d . . . . .
C76 C 0.4895(5) 0.9227(3) 0.3772(3) 0.0615(12) Uani 1 1 d . . . . .
H76 H 0.512388 0.951970 0.347417 0.074 Uiso 1 1 calc R . . . .
C77 C 0.5577(4) 0.8594(3) 0.3811(2) 0.0540(11) Uani 1 1 d . . . . .
H77 H 0.628665 0.845676 0.354703 0.065 Uiso 1 1 calc R . . . .
C78 C 0.5203(3) 0.8150(2) 0.42517(19) 0.0366(8) Uani 1 1 d . . . . .
C79 C 0.5958(3) 0.7439(2) 0.4301(2) 0.0391(8) Uani 1 1 d . . . . .
C81 C 0.9929(3) 0.73049(18) 0.30587(18) 0.0295(7) Uani 1 1 d . . . . .
C82 C 0.9167(3) 0.79500(19) 0.29059(18) 0.0319(7) Uani 1 1 d . . . . .
C83 C 0.7936(4) 0.7761(2) 0.2427(2) 0.0545(11) Uani 1 1 d . . . . .
H83 H 0.758948 0.722763 0.219343 0.065 Uiso 1 1 calc R . . . .
C84 C 0.7210(4) 0.8355(3) 0.2289(3) 0.0632(13) Uani 1 1 d . . . . .
H84 H 0.637966 0.821994 0.196270 0.076 Uiso 1 1 calc R . . . .
C85 C 0.7704(4) 0.9134(3) 0.2627(3) 0.0559(11) Uani 1 1 d . . . . .
H85 H 0.720692 0.953328 0.253897 0.067 Uiso 1 1 calc R . . . .
C86 C 0.8945(5) 0.9334(2) 0.3102(2) 0.0588(12) Uani 1 1 d . . . . .
H86 H 0.928350 0.986916 0.333049 0.071 Uiso 1 1 calc R . . . .
C87 C 0.9692(4) 0.8746(2) 0.3241(2) 0.0459(9) Uani 1 1 d . . . . .
H87 H 1.053551 0.888292 0.355577 0.055 Uiso 1 1 calc R . . . .
C91 C 1.1831(3) 0.6481(2) 0.2874(2) 0.0400(8) Uani 1 1 d . . . . .
H91A H 1.129246 0.597284 0.260015 0.048 Uiso 1 1 calc R . . . .
H91B H 1.206795 0.650847 0.338313 0.048 Uiso 1 1 calc R . . . .
C92 C 1.3091(4) 0.6583(3) 0.2562(3) 0.0545(11) Uani 1 1 d . . . . .
H92A H 1.384440 0.688080 0.294660 0.065 Uiso 1 1 calc R . . . .
H92B H 1.336182 0.606747 0.230922 0.065 Uiso 1 1 calc R . . . .
C93 C 1.2736(4) 0.7025(3) 0.2047(3) 0.0556(11) Uani 1 1 d . . . . .
H93A H 1.236811 0.665773 0.156114 0.067 Uiso 1 1 calc R . . . .
H93B H 1.354349 0.734605 0.201775 0.067 Uiso 1 1 calc R . . . .
C94 C 1.1675(4) 0.7549(2) 0.2337(2) 0.0429(9) Uani 1 1 d . . . . .
H94A H 1.209497 0.808595 0.261965 0.051 Uiso 1 1 calc R . . . .
H94B H 1.098076 0.757589 0.194110 0.051 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 0.0033 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 O2 123.99(10) . . ?
O1 Zn1 N1 78.13(9) . . ?
O1 Zn1 N2 88.81(9) . . ?
O2 Zn1 N1 86.91(9) . . ?
O2 Zn1 N2 78.49(9) . . ?
N2 Zn1 N1 150.38(10) . . ?
N3 Zn1 O1 115.67(10) . . ?
N3 Zn1 O2 120.03(11) . . ?
N3 Zn1 N1 100.07(10) . . ?
N3 Zn1 N2 109.56(10) . . ?
O5 Zn2 O7 105.90(10) . . ?
O5 Zn2 N5 77.96(9) . . ?
O5 Zn2 N6 89.61(10) . . ?
O5 Zn2 N7 89.64(9) . . ?
O6 Zn2 O5 160.23(12) . . ?
O6 Zn2 O7 93.76(12) . . ?
O6 Zn2 N5 105.30(10) . . ?
O6 Zn2 N6 70.84(12) . . ?
O6 Zn2 N7 92.75(10) . . ?
O7 Zn2 N5 87.67(9) . . ?
O7 Zn2 N6 164.28(10) . . ?
O7 Zn2 N7 77.62(10) . . ?
N5 Zn2 N6 93.29(9) . . ?
N5 Zn2 N7 157.46(10) . . ?
N7 Zn2 N6 105.50(10) . . ?
C19 O1 Zn1 118.82(19) . . ?
C29 O2 Zn1 117.4(2) . . ?
C59 O5 Zn2 119.0(2) . . ?
C69 O6 Zn2 130.0(3) . . ?
C79 O7 Zn2 118.0(2) . . ?
C10 N1 Zn1 129.2(2) . . ?
C18 N1 Zn1 111.45(18) . . ?
C18 N1 C10 118.8(2) . . ?
C20 N2 Zn1 129.2(2) . . ?
C28 N2 Zn1 111.1(2) . . ?
C28 N2 C20 119.3(3) . . ?
C31 N3 Zn1 130.6(2) . . ?
C31 N4 C41 125.1(3) . . ?
C31 N4 C44 123.3(3) . . ?
C41 N4 C44 111.3(3) . . ?
C50 N5 Zn2 130.58(19) . . ?
C58 N5 Zn2 110.88(19) . . ?
C58 N5 C50 118.1(3) . . ?
C60 N6 Zn2 139.1(3) . . ?
C60 N6 C68 113.5(4) . . ?
C68 N6 Zn2 107.2(3) . . ?
C70 N7 Zn2 130.8(2) . . ?
C78 N7 Zn2 110.7(2) . . ?
C78 N7 C70 118.4(3) . . ?
C81 N9 C91 123.8(3) . . ?
C81 N9 C94 125.1(3) . . ?
C91 N9 C94 110.6(3) . . ?
N1 C10 C11 119.2(3) . . ?
N1 C10 C15 121.1(3) . . ?
C11 C10 C15 119.7(3) . . ?
C12 C11 C10 119.8(3) . . ?
C11 C12 C13 120.9(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 C10 118.2(3) . . ?
C16 C15 C10 118.1(3) . . ?
C16 C15 C14 123.7(3) . . ?
C17 C16 C15 119.7(3) . . ?
C16 C17 C18 119.2(3) . . ?
N1 C18 C17 122.9(3) . . ?
N1 C18 C19 115.3(2) . . ?
C17 C18 C19 121.7(3) . . ?
O1 C19 C18 115.9(3) . . ?
O11 C19 O1 126.0(3) . . ?
O11 C19 C18 118.1(3) . . ?
N2 C20 C21 120.1(3) . . ?
N2 C20 C25 120.4(3) . . ?
C21 C20 C25 119.5(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 121.0(4) . . ?
C24 C23 C22 120.7(4) . . ?
C23 C24 C25 119.6(4) . . ?
C24 C25 C20 119.2(4) . . ?
C26 C25 C20 118.0(3) . . ?
C26 C25 C24 122.8(4) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C28 119.3(3) . . ?
N2 C28 C27 122.9(3) . . ?
N2 C28 C29 116.0(3) . . ?
C27 C28 C29 121.1(3) . . ?
O2 C29 C28 116.6(3) . . ?
O22 C29 O2 125.4(3) . . ?
O22 C29 C28 118.0(3) . . ?
N3 C31 N4 124.5(3) . . ?
N3 C31 C32 117.9(3) . . ?
N4 C31 C32 117.6(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C37 119.9(3) . . ?
C37 C32 C31 120.6(3) . . ?
C32 C33 C34 120.1(3) . . ?
C35 C34 C33 119.6(4) . . ?
C36 C35 C34 120.4(3) . . ?
C35 C36 C37 120.4(4) . . ?
C36 C37 C32 119.5(4) . . ?
N4 C41 C42 103.1(3) . . ?
C43 C42 C41 103.3(3) . . ?
C44 C43 C42 103.6(3) . . ?
N4 C44 C43 103.7(3) . . ?
N5 C50 C51 119.1(3) . . ?
N5 C50 C55 121.5(3) . . ?
C51 C50 C55 119.4(3) . . ?
C52 C51 C50 119.9(3) . . ?
C51 C52 C53 121.1(3) . . ?
C54 C53 C52 120.1(3) . . ?
C53 C54 C55 120.4(3) . . ?
C50 C55 C54 119.0(3) . . ?
C56 C55 C50 118.2(3) . . ?
C56 C55 C54 122.8(3) . . ?
C57 C56 C55 119.6(3) . . ?
C56 C57 C58 119.1(3) . . ?
N5 C58 C57 123.4(3) . . ?
N5 C58 C59 115.8(3) . . ?
C57 C58 C59 120.8(3) . . ?
O5 C59 C58 116.2(3) . . ?
O55 C59 O5 124.8(3) . . ?
O55 C59 C58 118.9(3) . . ?
N6 C60 C61 119.2(4) . . ?
N6 C60 C65 125.2(4) . . ?
C61 C60 C65 115.6(4) . . ?
C62 C61 C60 127.8(6) . . ?
C61 C62 C63 115.4(5) . . ?
C64 C63 C62 124.3(5) . . ?
C63 C64 C65 116.1(5) . . ?
C60 C65 C64 120.8(4) . . ?
C66 C65 C60 113.4(4) . . ?
C66 C65 C64 125.8(4) . . ?
C67 C66 C65 123.9(5) . . ?
C66 C67 C68 119.2(4) . . ?
N6 C68 C67 124.4(4) . . ?
N6 C68 C69 115.1(4) . . ?
C67 C68 C69 120.5(4) . . ?
O6 C69 O66 128.1(5) . . ?
O6 C69 C68 116.0(4) . . ?
O66 C69 C68 115.9(5) . . ?
N7 C70 C71 119.2(3) . . ?
N7 C70 C75 121.7(4) . . ?
C71 C70 C75 119.1(3) . . ?
C72 C71 C70 119.8(4) . . ?
C71 C72 C73 121.0(5) . . ?
C74 C73 C72 120.7(4) . . ?
C73 C74 C75 120.5(4) . . ?
C70 C75 C74 119.0(4) . . ?
C76 C75 C70 117.6(4) . . ?
C76 C75 C74 123.4(4) . . ?
C77 C76 C75 119.5(4) . . ?
C76 C77 C78 119.5(4) . . ?
N7 C78 C77 123.2(4) . . ?
N7 C78 C79 116.7(3) . . ?
C77 C78 C79 120.2(4) . . ?
O7 C79 C78 116.8(3) . . ?
O77 C79 O7 125.4(4) . . ?
O77 C79 C78 117.7(3) . . ?
N8 C81 C82 117.4(3) . . ?
N9 C81 N8 122.7(3) . . ?
N9 C81 C82 119.9(3) . . ?
C83 C82 C81 120.1(3) . . ?
C83 C82 C87 119.4(3) . . ?
C87 C82 C81 120.5(3) . . ?
C82 C83 C84 120.6(4) . . ?
C85 C84 C83 120.2(4) . . ?
C84 C85 C86 119.9(4) . . ?
C85 C86 C87 120.6(4) . . ?
C86 C87 C82 119.2(4) . . ?
N9 C91 C92 104.3(3) . . ?
C93 C92 C91 106.3(3) . . ?
C92 C93 C94 106.5(3) . . ?
N9 C94 C93 103.7(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 2.015(2) . ?
Zn1 O2 2.029(2) . ?
Zn1 N1 2.184(2) . ?
Zn1 N2 2.164(3) . ?
Zn1 N3 1.991(3) . ?
Zn2 O5 2.013(2) . ?
Zn2 O6 2.002(3) . ?
Zn2 O7 2.055(2) . ?
Zn2 N5 2.211(3) . ?
Zn2 N6 2.455(3) . ?
Zn2 N7 2.221(3) . ?
O1 C19 1.270(4) . ?
O2 C29 1.265(4) . ?
O5 C59 1.278(4) . ?
O6 C69 1.211(5) . ?
O7 C79 1.260(4) . ?
O11 C19 1.231(4) . ?
O22 C29 1.241(4) . ?
O55 C59 1.234(4) . ?
O66 C69 1.264(5) . ?
O77 C79 1.237(4) . ?
N1 C10 1.375(4) . ?
N1 C18 1.322(4) . ?
N2 C20 1.377(4) . ?
N2 C28 1.318(4) . ?
N3 C31 1.303(4) . ?
N4 C31 1.334(4) . ?
N4 C41 1.474(4) . ?
N4 C44 1.481(4) . ?
N5 C50 1.373(4) . ?
N5 C58 1.323(4) . ?
N6 C60 1.373(5) . ?
N6 C68 1.385(5) . ?
N7 C70 1.376(4) . ?
N7 C78 1.311(4) . ?
N8 C81 1.320(4) . ?
N9 C81 1.306(4) . ?
N9 C91 1.473(4) . ?
N9 C94 1.484(4) . ?
C10 C11 1.411(4) . ?
C10 C15 1.420(4) . ?
C11 C12 1.369(4) . ?
C12 C13 1.394(5) . ?
C13 C14 1.361(5) . ?
C14 C15 1.418(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.361(4) . ?
C17 C18 1.408(4) . ?
C18 C19 1.529(4) . ?
C20 C21 1.391(5) . ?
C20 C25 1.431(5) . ?
C21 C22 1.365(5) . ?
C22 C23 1.402(6) . ?
C23 C24 1.365(6) . ?
C24 C25 1.409(5) . ?
C25 C26 1.402(5) . ?
C26 C27 1.361(5) . ?
C27 C28 1.404(5) . ?
C28 C29 1.506(5) . ?
C31 C32 1.492(4) . ?
C32 C33 1.381(5) . ?
C32 C37 1.392(4) . ?
C33 C34 1.390(5) . ?
C34 C35 1.378(6) . ?
C35 C36 1.377(6) . ?
C36 C37 1.382(5) . ?
C41 C42 1.529(5) . ?
C42 C43 1.521(5) . ?
C43 C44 1.520(5) . ?
C50 C51 1.412(4) . ?
C50 C55 1.417(4) . ?
C51 C52 1.371(5) . ?
C52 C53 1.405(5) . ?
C53 C54 1.368(5) . ?
C54 C55 1.419(4) . ?
C55 C56 1.409(4) . ?
C56 C57 1.355(4) . ?
C57 C58 1.413(4) . ?
C58 C59 1.520(4) . ?
C60 C61 1.419(6) . ?
C60 C65 1.447(6) . ?
C61 C62 1.296(7) . ?
C62 C63 1.498(8) . ?
C63 C64 1.354(7) . ?
C64 C65 1.481(6) . ?
C65 C66 1.422(6) . ?
C66 C67 1.290(7) . ?
C67 C68 1.396(7) . ?
C68 C69 1.485(6) . ?
C70 C71 1.403(5) . ?
C70 C75 1.414(5) . ?
C71 C72 1.377(5) . ?
C72 C73 1.396(6) . ?
C73 C74 1.339(7) . ?
C74 C75 1.429(6) . ?
C75 C76 1.405(6) . ?
C76 C77 1.360(6) . ?
C77 C78 1.402(5) . ?
C78 C79 1.525(5) . ?
C81 C82 1.488(4) . ?
C82 C83 1.376(5) . ?
C82 C87 1.388(5) . ?
C83 C84 1.381(5) . ?
C84 C85 1.357(6) . ?
C85 C86 1.379(6) . ?
C86 C87 1.385(5) . ?
C91 C92 1.489(5) . ?
C92 C93 1.469(6) . ?
C93 C94 1.502(5) . ?
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
N3 H3 O11 0.81(3) 2.16(3) 2.950(3) 166(3) 2_567 yes
N8 H8A O55 0.86(4) 2.12(4) 2.955(4) 163(4) 1_655 yes
N8 H8B O77 0.86(4) 1.97(4) 2.831(4) 176(4) . yes
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 255.9 53.9 ?
