#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:19:17 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707781.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_7707781
loop_
_publ_author_name
'Savchuk, Mariia'
'Vertueux, Steven'
'Cauchy, Thomas'
'Loumaigne, Matthieu'
'Zinna, Francesco'
'Di Bari, Lorenzo'
'Zigon, Nicolas'
'Avarvari, Narcis'
_publ_section_title
;
 Schiff-base [4]helicene Zn(II) complexes as chiral emitters.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10533
_journal_page_last               10539
_journal_paper_doi               10.1039/d1dt01752g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H28 N2 O3 Zn, C4 H8 O'
_chemical_formula_sum            'C48 H36 N2 O4 Zn'
_chemical_formula_weight         770.16
_chemical_name_systematic        'Zn salen phenyl bis[4]helicene'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-04-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1499(14)
_cell_length_b                   30.4057(15)
_cell_length_c                   17.238(3)
_cell_measurement_reflns_used    1139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.6830
_cell_measurement_theta_min      5.3330
_cell_volume                     3654.2(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3980
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  26.00   0.50    7.28    --   41.11 -19.00  90.00  128
  2  ω    -15.00  82.00   0.50    7.28    --   41.11 -99.00   0.00  194
  3  ω     21.00 106.00   0.50   24.98    --  103.45 -94.00  30.00  170
  4  ω     42.00  71.00   0.50   24.98    --  103.45 -61.00  90.00   58
  5  ω     82.00 158.00   0.50   24.98    --  103.45 125.00  30.00  152
  6  ω     78.00 106.00   0.50   24.98    --  103.45  45.00-180.00   56
  7  ω     82.00 158.00   0.50   24.98    --  103.45  77.00  90.00  152
  8  ω    115.00 149.00   0.50   24.98    --  103.45  45.00-180.00   68
  9  ω     82.00 147.00   0.50   24.98    --  103.45  77.00-150.00  130
 10  ω     90.00 150.00   0.50   24.98    --  103.45  45.00 150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2103579000
_diffrn_orient_matrix_UB_12      -0.0051853000
_diffrn_orient_matrix_UB_13      -0.0771870000
_diffrn_orient_matrix_UB_21      0.0207544000
_diffrn_orient_matrix_UB_22      0.0404148000
_diffrn_orient_matrix_UB_23      -0.0481338000
_diffrn_orient_matrix_UB_31      0.0640870000
_diffrn_orient_matrix_UB_32      -0.0301297000
_diffrn_orient_matrix_UB_33      -0.0513877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13239
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.887
_diffrn_reflns_theta_min         3.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       'vapor diffusion of MeOH in THF'
_exptl_crystal_recrystallization_method 'vapor diffusion of MeOH in THF'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0933
_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)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3232
_reflns_number_total             6896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01752g2.cif
_cod_data_source_block           exp_1177_a
_cod_depositor_comments
'Adding full bibliography for 7707781--7707784.cif.'
_cod_database_code               7707781
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C52N2O2Zn1C26
_chemical_oxdiff_usercomment     'Crystallized from CHCl3/MeOH'
_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.
;
_cell_oxdiff_angle_alpha         90.046(7)
_cell_oxdiff_angle_beta          121.168(14)
_cell_oxdiff_angle_gamma         89.971(9)
_cell_oxdiff_length_a            8.1514(13)
_cell_oxdiff_length_b            30.401(2)
_cell_oxdiff_length_c            17.234(2)
_cell_oxdiff_measurement_reflns_used 1140
_cell_oxdiff_volume              3654.2(7)
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.734
_diffrn_oxdiff_digest_frames
;
019b3d0cf3c67e568d9f6d5c6ad6853bee01280435b
;
_diffrn_oxdiff_digest_hkl
;
01da44ffbcda5557eb953f1dce434a51a0b40c
;
_reflns_odcompleteness_completeness 98.78
_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
2. Restrained distances
 O4-H4A = O4-H4B
 0.96 with sigma of 0.02
 H4A-H4B
 1.63 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4C,H4D)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C30(H30), C19(H19), C22(H22), C36(H36), C33(H33), C48(H48),
 C25(H25), C11(H11), C16(H16), C28(H28), C37(H37), C38(H38), C45(H45), C15(H15),
  C5(H5), C12(H12), C42(H42), C46(H46), C47(H47), C26(H26), C41(H41), C27(H27),
 C8(H8), C6(H6), C7(H7)
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65656(16) 0.46938(3) 0.44949(7) 0.0631(3) Uani 1 1 d . . . . .
N1 N 0.6585(10) 0.41038(19) 0.3889(4) 0.0650(16) Uani 1 1 d . . . . .
O2 O 0.6728(9) 0.43701(15) 0.5528(3) 0.0693(14) Uani 1 1 d . . . . .
C1 C 0.773(3) 0.5257(8) 0.0086(16) 0.221(9) Uani 1 1 d . U . . .
H1A H 0.639119 0.518670 -0.033236 0.265 Uiso 1 1 calc R U . . .
H1B H 0.849696 0.499989 0.014971 0.265 Uiso 1 1 calc R U . . .
O1 O 0.802(3) 0.5381(6) 0.0938(12) 0.239(7) Uani 1 1 d . U . . .
C2 C 0.830(4) 0.5623(8) -0.0243(18) 0.237(11) Uani 1 1 d . U . . .
H2A H 0.732723 0.568886 -0.086584 0.285 Uiso 1 1 calc R U . . .
H2B H 0.949687 0.555925 -0.021641 0.285 Uiso 1 1 calc R U . . .
C3 C 0.856(3) 0.6014(9) 0.0383(18) 0.251(13) Uani 1 1 d . U . . .
H3A H 0.737452 0.617285 0.018571 0.301 Uiso 1 1 calc R U . . .
H3B H 0.955958 0.621587 0.046434 0.301 Uiso 1 1 calc R U . . .
C4 C 0.919(3) 0.5712(10) 0.1266(17) 0.273(13) Uani 1 1 d . U . . .
H4C H 1.051480 0.561625 0.153756 0.328 Uiso 1 1 calc R U . . .
H4D H 0.904885 0.587007 0.171562 0.328 Uiso 1 1 calc R U . . .
O3 O 0.7794(8) 0.52093(14) 0.5304(3) 0.0635(12) Uani 1 1 d . . . . .
O4 O 0.3774(9) 0.49121(15) 0.3720(4) 0.0697(14) Uani 1 1 d D . . . .
H4A H 0.326(13) 0.471(2) 0.396(6) 0.10(3) Uiso 1 1 d D . . . .
H4B H 0.390(11) 0.5207(10) 0.393(5) 0.07(2) Uiso 1 1 d D . . . .
N2 N 0.7684(10) 0.49074(19) 0.3695(4) 0.0662(16) Uani 1 1 d . . . . .
C18 C 0.6657(11) 0.3352(2) 0.6626(5) 0.0607(17) Uani 1 1 d . . . . .
C35 C 0.8411(12) 0.6389(2) 0.5315(5) 0.0668(19) Uani 1 1 d . . . . .
C14 C 0.6701(11) 0.3199(2) 0.7436(5) 0.0629(18) Uani 1 1 d . . . . .
C24 C 0.6785(13) 0.4168(2) 0.3136(5) 0.0653(19) Uani 1 1 d . . . . .
C40 C 0.8257(12) 0.6784(2) 0.5748(6) 0.070(2) Uani 1 1 d . . . . .
C34 C 0.8754(12) 0.6436(2) 0.4583(5) 0.0648(19) Uani 1 1 d . . . . .
C13 C 0.7138(12) 0.2750(2) 0.7665(6) 0.0665(19) Uani 1 1 d . . . . .
C23 C 0.6589(12) 0.3719(2) 0.4204(5) 0.0639(18) Uani 1 1 d . . . . .
H23 H 0.662942 0.347889 0.387973 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6398(12) 0.3475(2) 0.8038(5) 0.0655(18) Uani 1 1 d . . . . .
C17 C 0.6643(12) 0.3038(2) 0.6006(6) 0.0653(19) Uani 1 1 d . . . . .
C29 C 0.7411(12) 0.4593(2) 0.3050(5) 0.0643(18) Uani 1 1 d . . . . .
C30 C 0.8453(12) 0.5285(2) 0.3757(5) 0.0629(18) Uani 1 1 d . . . . .
H30 H 0.898502 0.533552 0.340119 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6655(12) 0.3941(2) 0.5627(5) 0.0621(18) Uani 1 1 d . . . . .
C19 C 0.6560(12) 0.3179(2) 0.5222(5) 0.0650(19) Uani 1 1 d . . . . .
H19 H 0.651903 0.296837 0.482069 0.078 Uiso 1 1 calc R U . . .
C44 C 0.8232(13) 0.6787(2) 0.6594(6) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.6741(12) 0.3795(2) 0.6428(5) 0.0625(18) Uani 1 1 d . . . . .
H22 H 0.686051 0.400485 0.684588 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6535(12) 0.3626(2) 0.5005(5) 0.0627(18) Uani 1 1 d . . . . .
C32 C 0.8087(12) 0.5585(2) 0.5051(5) 0.0647(18) Uani 1 1 d . . . . .
C9 C 0.6877(13) 0.3312(3) 0.8894(6) 0.071(2) Uani 1 1 d . . . . .
C36 C 0.8086(12) 0.5968(2) 0.5511(5) 0.0648(19) Uani 1 1 d . . . . .
H36 H 0.784984 0.593503 0.598077 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8863(11) 0.6060(2) 0.4146(5) 0.0663(19) Uani 1 1 d . . . . .
H33 H 0.916328 0.609473 0.369715 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8545(12) 0.5636(2) 0.4346(5) 0.0631(18) Uani 1 1 d . . . . .
C48 C 0.8826(13) 0.6434(2) 0.7205(5) 0.074(2) Uani 1 1 d . . . . .
H48 H 0.934559 0.618600 0.709788 0.088 Uiso 1 1 calc R U . . .
C43 C 0.7610(13) 0.7178(2) 0.6824(6) 0.074(2) Uani 1 1 d . . . . .
C25 C 0.6328(12) 0.3855(2) 0.2472(5) 0.0682(19) Uani 1 1 d . . . . .
H25 H 0.583953 0.358428 0.250809 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7518(14) 0.2867(3) 0.9130(6) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.792697 0.276429 0.971107 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6867(13) 0.2581(2) 0.6234(6) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.679409 0.237294 0.582152 0.087 Uiso 1 1 calc R U . . .
C28 C 0.7687(12) 0.4666(3) 0.2324(5) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.815094 0.493719 0.227107 0.083 Uiso 1 1 calc R U . . .
C37 C 0.8752(13) 0.6864(2) 0.4240(6) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.902292 0.689613 0.378088 0.085 Uiso 1 1 calc R U . . .
C38 C 0.8361(13) 0.7222(2) 0.4577(6) 0.077(2) Uani 1 1 d . . . . .
H38 H 0.826733 0.749492 0.431189 0.092 Uiso 1 1 calc R U . . .
C45 C 0.7407(14) 0.7170(3) 0.7591(6) 0.082(2) Uani 1 1 d . . . . .
H45 H 0.691754 0.741671 0.772284 0.098 Uiso 1 1 calc R U . . .
C15 C 0.7181(14) 0.2454(2) 0.7040(6) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.743924 0.215900 0.719966 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5454(13) 0.3891(2) 0.7779(6) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.497939 0.399452 0.719312 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7530(13) 0.2598(3) 0.8522(6) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.780372 0.230213 0.866486 0.092 Uiso 1 1 calc R U . . .
C42 C 0.7292(14) 0.7569(3) 0.6327(7) 0.082(2) Uani 1 1 d . . . . .
H42 H 0.686322 0.781911 0.647993 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7909(16) 0.6811(3) 0.8144(7) 0.089(3) Uani 1 1 d . . . . .
H46 H 0.774806 0.681113 0.863969 0.107 Uiso 1 1 calc R U . . .
C39 C 0.8089(13) 0.7196(2) 0.5324(6) 0.073(2) Uani 1 1 d . . . . .
C47 C 0.8661(16) 0.6447(3) 0.7957(6) 0.085(3) Uani 1 1 d . . . . .
H47 H 0.906014 0.620636 0.834666 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6592(15) 0.3940(3) 0.1754(6) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.630454 0.372417 0.131855 0.100 Uiso 1 1 calc R U . . .
C41 C 0.7603(15) 0.7583(3) 0.5634(6) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.750006 0.785022 0.534941 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7280(16) 0.4343(3) 0.1683(6) 0.085(3) Uani 1 1 d . . . . .
H27 H 0.746985 0.439839 0.120458 0.102 Uiso 1 1 calc R U . . .
C8 C 0.6666(15) 0.3577(3) 0.9496(6) 0.083(2) Uani 1 1 d . . . . .
H8 H 0.707579 0.347194 1.007481 0.100 Uiso 1 1 calc R U . . .
C6 C 0.5237(15) 0.4139(3) 0.8380(6) 0.085(3) Uani 1 1 d . . . . .
H6 H 0.465528 0.441345 0.820092 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5871(17) 0.3990(3) 0.9259(7) 0.093(3) Uani 1 1 d . . . . .
H7 H 0.575588 0.416461 0.967091 0.112 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -1 0.0382
0 -5 1 0.0502
2 -2 -7 0.0705
0 4 -5 0.0452
0 -3 5 0.0477
0 -1 0 0.0565
-1 -5 3 0.0589
0 1 0 0.0472
1 -5 -2 0.0706
-2 -5 4 0.0788
-2 -5 -3 0.0541
0 5 3 0.0561
1 5 3 0.0654
0 -5 -3 0.0480
-1 5 4 0.0559
-1 3 -4 0.0384
1 -2 -6 0.0499
2 18 -3 0.0517
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
O2 Zn1 O3 89.2(2) . . ?
O2 Zn1 O4 106.3(2) . . ?
O3 Zn1 O4 100.7(2) . . ?
O2 Zn1 N1 90.5(2) . . ?
O3 Zn1 N1 154.1(3) . . ?
O4 Zn1 N1 104.2(2) . . ?
O2 Zn1 N2 153.0(3) . . ?
O3 Zn1 N2 89.1(2) . . ?
O4 Zn1 N2 100.5(2) . . ?
N1 Zn1 N2 79.6(2) . . ?
C23 N1 C24 122.7(6) . . ?
C23 N1 Zn1 124.8(5) . . ?
C24 N1 Zn1 112.3(4) . . ?
C21 O2 Zn1 128.4(5) . . ?
O1 C1 C2 107(2) . . ?
C4 O1 C1 110(2) . . ?
C1 C2 C3 106(2) . . ?
C2 C3 C4 95(2) . . ?
O1 C4 C3 103.1(18) . . ?
C32 O3 Zn1 125.1(5) . . ?
C30 N2 C29 123.4(6) . . ?
C30 N2 Zn1 125.2(5) . . ?
C29 N2 Zn1 111.4(5) . . ?
C22 C18 C17 116.3(7) . . ?
C22 C18 C14 124.1(7) . . ?
C17 C18 C14 119.5(6) . . ?
C36 C35 C34 117.2(7) . . ?
C36 C35 C40 124.2(7) . . ?
C34 C35 C40 118.4(7) . . ?
C13 C14 C10 118.0(7) . . ?
C13 C14 C18 117.0(7) . . ?
C10 C14 C18 125.0(6) . . ?
C25 C24 N1 124.0(7) . . ?
C25 C24 C29 119.7(7) . . ?
N1 C24 C29 116.3(6) . . ?
C39 C40 C35 118.4(7) . . ?
C39 C40 C44 117.4(7) . . ?
C35 C40 C44 124.2(7) . . ?
C33 C34 C37 120.6(7) . . ?
C33 C34 C35 119.2(7) . . ?
C37 C34 C35 119.8(7) . . ?
C14 C13 C15 120.2(7) . . ?
C14 C13 C12 119.6(7) . . ?
C15 C13 C12 120.2(7) . . ?
N1 C23 C20 126.1(7) . . ?
C9 C10 C5 116.9(7) . . ?
C9 C10 C14 119.3(7) . . ?
C5 C10 C14 123.5(7) . . ?
C19 C17 C18 120.1(6) . . ?
C19 C17 C16 120.2(7) . . ?
C18 C17 C16 119.6(7) . . ?
N2 C29 C28 124.7(7) . . ?
N2 C29 C24 117.2(7) . . ?
C28 C29 C24 118.1(7) . . ?
N2 C30 C31 124.3(7) . . ?
O2 C21 C20 124.4(7) . . ?
O2 C21 C22 116.9(6) . . ?
C20 C21 C22 118.6(6) . . ?
C17 C19 C20 122.9(7) . . ?
C48 C44 C43 117.6(8) . . ?
C48 C44 C40 124.4(7) . . ?
C43 C44 C40 117.9(7) . . ?
C18 C22 C21 123.8(7) . . ?
C21 C20 C19 118.1(7) . . ?
C21 C20 C23 125.3(6) . . ?
C19 C20 C23 116.3(6) . . ?
O3 C32 C36 119.1(7) . . ?
O3 C32 C31 123.5(7) . . ?
C36 C32 C31 117.3(7) . . ?
C8 C9 C10 120.2(8) . . ?
C8 C9 C11 120.2(8) . . ?
C10 C9 C11 119.6(7) . . ?
C35 C36 C32 124.8(7) . . ?
C31 C33 C34 123.5(7) . . ?
C33 C31 C30 117.2(7) . . ?
C33 C31 C32 117.9(7) . . ?
C30 C31 C32 124.3(6) . . ?
C47 C48 C44 121.6(8) . . ?
C42 C43 C45 120.6(8) . . ?
C42 C43 C44 121.0(8) . . ?
C45 C43 C44 118.3(8) . . ?
C24 C25 C26 120.7(7) . . ?
C12 C11 C9 120.4(8) . . ?
C15 C16 C17 119.7(7) . . ?
C27 C28 C29 121.1(8) . . ?
C38 C37 C34 120.5(8) . . ?
C37 C38 C39 121.9(7) . . ?
C46 C45 C43 121.8(8) . . ?
C16 C15 C13 122.7(7) . . ?
C6 C5 C10 120.9(8) . . ?
C11 C12 C13 122.1(7) . . ?
C41 C42 C43 120.5(8) . . ?
C45 C46 C47 119.2(9) . . ?
C38 C39 C40 120.0(8) . . ?
C38 C39 C41 119.7(7) . . ?
C40 C39 C41 120.3(8) . . ?
C48 C47 C46 121.0(8) . . ?
C27 C26 C25 120.1(8) . . ?
C42 C41 C39 121.4(8) . . ?
C26 C27 C28 120.1(8) . . ?
C7 C8 C9 121.9(8) . . ?
C5 C6 C7 121.5(8) . . ?
C8 C7 C6 118.1(8) . . ?
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 O2 1.979(5) . ?
Zn1 O3 1.990(5) . ?
Zn1 O4 2.062(6) . ?
Zn1 N1 2.080(6) . ?
Zn1 N2 2.112(6) . ?
N1 C23 1.289(9) . ?
N1 C24 1.403(9) . ?
O2 C21 1.322(8) . ?
C1 O1 1.41(2) . ?
C1 C2 1.43(3) . ?
O1 C4 1.30(2) . ?
C2 C3 1.55(3) . ?
C3 C4 1.62(3) . ?
O3 C32 1.289(9) . ?
N2 C30 1.284(9) . ?
N2 C29 1.394(9) . ?
C18 C22 1.398(10) . ?
C18 C17 1.428(10) . ?
C18 C14 1.454(10) . ?
C35 C36 1.385(10) . ?
C35 C34 1.434(11) . ?
C35 C40 1.454(11) . ?
C14 C13 1.415(10) . ?
C14 C10 1.453(11) . ?
C24 C25 1.385(10) . ?
C24 C29 1.423(10) . ?
C40 C39 1.418(11) . ?
C40 C44 1.470(12) . ?
C34 C33 1.397(11) . ?
C34 C37 1.429(10) . ?
C13 C15 1.418(11) . ?
C13 C12 1.419(11) . ?
C23 C20 1.433(11) . ?
C10 C9 1.407(11) . ?
C10 C5 1.426(11) . ?
C17 C19 1.386(11) . ?
C17 C16 1.430(10) . ?
C29 C28 1.400(10) . ?
C30 C31 1.450(10) . ?
C21 C20 1.402(10) . ?
C21 C22 1.417(10) . ?
C19 C20 1.407(10) . ?
C44 C48 1.401(11) . ?
C44 C43 1.428(11) . ?
C32 C36 1.408(10) . ?
C32 C31 1.452(10) . ?
C9 C8 1.393(12) . ?
C9 C11 1.433(12) . ?
C33 C31 1.393(10) . ?
C48 C47 1.371(12) . ?
C43 C42 1.407(12) . ?
C43 C45 1.416(12) . ?
C25 C26 1.386(11) . ?
C11 C12 1.332(12) . ?
C16 C15 1.333(11) . ?
C28 C27 1.384(11) . ?
C37 C38 1.347(11) . ?
C38 C39 1.417(12) . ?
C45 C46 1.366(12) . ?
C5 C6 1.364(11) . ?
C42 C41 1.345(13) . ?
C46 C47 1.382(12) . ?
C39 C41 1.431(12) . ?
C26 C27 1.381(13) . ?
C8 C7 1.373(13) . ?
C6 C7 1.400(12) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0022 5.0027 -1.0057 0.0522 0.2505 -0.0992
0.0022 -5.0027 1.0057 -0.0522 -0.2505 0.0992
1.9996 -2.0062 -6.9961 0.1298 0.2972 0.5481
-0.0022 4.0038 -5.0132 0.3666 0.4031 0.1368
0.0017 -3.0033 5.0125 -0.3717 -0.3626 -0.1670
0.0004 -1.0005 0.0007 0.0050 -0.0405 0.0301
-0.9973 -4.9994 3.0015 0.0040 -0.3672 -0.0675
-0.0004 1.0005 -0.0007 -0.0050 0.0405 -0.0301
1.0016 -5.0055 -1.9920 -0.0310 -0.0856 0.3174
-1.9970 -4.9958 3.9951 0.1376 -0.4357 -0.1828
-1.9977 -4.9931 -3.0192 0.6792 -0.0979 0.1776
-0.0018 5.0011 3.0025 -0.2573 0.0576 -0.3051
0.9979 4.9971 3.0108 -0.4682 0.0777 -0.2413
0.0018 -5.0011 -3.0025 0.2573 -0.0576 0.3051
-1.0015 5.0047 3.9961 -0.1237 -0.0109 -0.4203
-1.0014 3.0069 -4.0188 0.5053 0.2942 0.0517
1.0000 -2.0026 -6.0024 0.2633 0.2287 0.4329
1.9916 18.0014 -3.0027 -0.2805 0.9134 -0.2604
