#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:45 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128898.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_7128898
loop_
_publ_author_name
'Zhong, Kaipeng'
'Lu, Siyu'
'Guo, Wenting'
'Su, Junxia'
'Sun, Shihao'
'Hai, Jun'
'Wang, Baodui'
_publ_section_title
;
 NIR emissive light-harvesting systems through perovskite passivation and
 sequential energy transfer for third-level fingerprint imaging.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9434
_journal_page_last               9437
_journal_paper_doi               10.1039/d1cc03006j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C59 H51 O18 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C65 H66 N2 O20 Zn'
_chemical_formula_weight         1260.56
_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     iterative
_audit_creation_date             2019-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.724(5)
_cell_angle_beta                 90.576(5)
_cell_angle_gamma                109.974(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3750(9)
_cell_length_b                   13.3822(8)
_cell_length_c                   20.4459(13)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    291.4(4)
_cell_measurement_theta_max      24.7420
_cell_measurement_theta_min      3.7620
_cell_volume                     3104.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00  -12.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   32.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   25.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   27.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -45.00   46.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000 -180.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0452592000
_diffrn_orient_matrix_UB_12      -0.0019314000
_diffrn_orient_matrix_UB_13      0.0207033000
_diffrn_orient_matrix_UB_21      -0.0397664000
_diffrn_orient_matrix_UB_22      -0.0437230000
_diffrn_orient_matrix_UB_23      0.0116202000
_diffrn_orient_matrix_UB_31      0.0108362000
_diffrn_orient_matrix_UB_32      -0.0377698000
_diffrn_orient_matrix_UB_33      -0.0264786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20011
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         3.395
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12174
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0959
_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)+(0.1128P)²+4.3029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             12174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03006j2.cif
_cod_data_source_block           zhongkp_0327
_cod_depositor_comments          'Adding full bibliography for 7128898.cif.'
_cod_database_code               7128898
_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.
;
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O80) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O21(H21A,H21B), O9(H9A,H9B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C24(H24A,H24B), C33(H33A,H33B), C41(H41A,H41B), C3CA(H3CA,H3CB)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C34(H34), C8BA(H8BA), C2AA(H2AA), C18(H18), C25(H25), C27(H27),
 C32(H32), C5BA(H5BA), C45(H45), C3AA(H3AA), C5AA(H5AA), C19(H19), C2CA(H2CA),
 C49(H49), C53(H53), C62(H62), C77(H77)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C3BA(H3BA,H3BB,H3BC), C4BA(H4BA,H4BB,H4BC), C6BA(H6BA,
 H6BB,H6BC), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C),
 C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C8CA(H8CA,H8CB,
 H8CC)
;
_olex2_date_sample_data_collection 2019-04-09
_olex2_submission_special_instructions 'No special instructions were received'
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 0.03826(7) 0.12616(6) 0.42833(4) 0.0613(3) Uani 1 1 d . . . . .
O2 O 0.1988(4) 0.1606(4) 0.4211(2) 0.0645(13) Uani 1 1 d . . . . .
O4 O -0.0590(5) -0.0303(4) 0.3920(3) 0.0914(18) Uani 1 1 d . . . . .
O5 O 0.2347(3) 0.0429(3) 0.4730(2) 0.0557(11) Uani 1 1 d . . . . .
O7 O 0.6376(4) 0.0378(4) 0.4634(3) 0.0710(14) Uani 1 1 d . . . . .
O6CA O 0.3679(4) 0.5860(4) 0.4512(2) 0.0679(13) Uani 1 1 d . . . . .
O11 O -0.0464(5) 0.0590(4) 0.3145(3) 0.0945(19) Uani 1 1 d . . . . .
O13 O 0.5395(5) 0.3671(4) 0.1161(2) 0.0746(15) Uani 1 1 d . . . . .
O16 O 0.7753(4) 0.1691(5) 0.4325(3) 0.0926(19) Uani 1 1 d . . . . .
O17 O 0.3980(5) 0.8978(4) 0.3045(3) 0.0760(15) Uani 1 1 d . . . . .
O20 O -0.1254(4) 0.2939(4) 0.2028(2) 0.0651(13) Uani 1 1 d . . . . .
O21 O 0.0078(4) 0.2630(4) 0.4283(3) 0.0723(14) Uani 1 1 d . . . . .
H21A H -0.065805 0.250064 0.422150 0.108 Uiso 1 1 d GR . . . .
H21B H 0.035106 0.288896 0.393822 0.108 Uiso 1 1 d GR . . . .
O23 O 0.1696(5) 0.0417(5) 0.1800(3) 0.0873(17) Uani 1 1 d . . . . .
O9AA O 0.1048(5) 0.6117(4) 0.1084(3) 0.0855(16) Uani 1 1 d . . . . .
O1BA O -0.0304(5) 0.6507(4) 0.3660(3) 0.0871(17) Uani 1 1 d . . . . .
O2BA O 0.5419(7) 0.7315(6) 0.1029(3) 0.120(3) Uani 1 1 d . . . . .
C31 C 0.4185(5) 0.2479(4) 0.3913(3) 0.0446(14) Uani 1 1 d . . . . .
H31 H 0.363260 0.277645 0.382958 0.053 Uiso 1 1 calc R . . . .
C34 C 0.6298(5) 0.4928(4) 0.2595(3) 0.0395(13) Uani 1 1 d . . . . .
H34 H 0.653215 0.494374 0.216562 0.047 Uiso 1 1 calc R . . . .
C0AA C 0.5909(5) 0.3927(4) 0.2784(3) 0.0401(13) Uani 1 1 d . . . . .
C37 C 0.6352(5) 0.5900(4) 0.3016(3) 0.0414(13) Uani 1 1 d . . . . .
O40 O 0.1464(6) 0.2765(6) -0.0083(3) 0.103(2) Uani 1 1 d . . . . .
C42 C 0.5604(5) 0.3928(4) 0.3445(3) 0.0400(13) Uani 1 1 d . . . . .
C43 C 0.5292(5) 0.2932(4) 0.3731(3) 0.0421(13) Uani 1 1 d . . . . .
O46 O 0.6629(7) 0.8969(6) 0.1162(4) 0.127(3) Uani 1 1 d . . . . .
C48 C 0.3870(5) 0.1582(4) 0.4222(3) 0.0407(13) Uani 1 1 d . . . . .
C50 C 0.2658(5) 0.1155(5) 0.4404(3) 0.0480(15) Uani 1 1 d . . . . .
C1 C 0.6847(5) 0.6919(5) 0.2773(3) 0.0434(14) Uani 1 1 d . . . . .
C8BA C 0.4715(5) 0.1165(4) 0.4351(3) 0.0438(14) Uani 1 1 d . . . . .
H8BA H 0.452657 0.056963 0.455145 0.053 Uiso 1 1 calc R . . . .
C6 C 0.5946(5) 0.5881(4) 0.3659(3) 0.0415(13) Uani 1 1 d . . . . .
C8 C 0.5826(5) 0.1619(5) 0.4189(3) 0.0428(14) Uani 1 1 d . . . . .
C7CA C 0.4628(5) 0.2450(4) 0.1856(3) 0.0436(14) Uani 1 1 d . . . . .
C12 C 0.4800(5) 0.7151(4) 0.3940(3) 0.0443(14) Uani 1 1 d . . . . .
C2AA C 0.4878(6) 0.7929(5) 0.3569(3) 0.0499(15) Uani 1 1 d . . . . .
H2AA H 0.558589 0.827449 0.341632 0.060 Uiso 1 1 calc R . . . .
C15 C 0.5775(5) 0.2894(4) 0.2270(3) 0.0440(14) Uani 1 1 d . . . . .
H15A H 0.639194 0.304327 0.197459 0.053 Uiso 1 1 calc R . . . .
H15B H 0.584415 0.234696 0.249768 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6100(5) 0.2499(5) 0.3870(3) 0.0470(14) Uani 1 1 d . . . . .
H18 H 0.684682 0.279376 0.374967 0.056 Uiso 1 1 calc R . . . .
N20 N 0.2131(7) 0.4229(5) 0.2732(3) 0.0750(19) Uani 1 1 d . . . . .
C7AA C -0.0554(6) 0.2876(5) 0.1522(3) 0.0519(16) Uani 1 1 d . . . . .
C24 C 0.5842(5) 0.6879(5) 0.4123(3) 0.0484(15) Uani 1 1 d . . . . .
H24A H 0.580134 0.676194 0.457624 0.058 Uiso 1 1 calc R . . . .
H24B H 0.653350 0.750064 0.411932 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5591(5) 0.4886(5) 0.3850(3) 0.0455(14) Uani 1 1 d . . . . .
H25 H 0.533009 0.486352 0.427405 0.055 Uiso 1 1 calc R . . . .
C27 C 0.7771(5) 0.7796(5) 0.3125(3) 0.0492(15) Uani 1 1 d . . . . .
H27 H 0.810056 0.773296 0.351845 0.059 Uiso 1 1 calc R . . . .
C29 C 0.6745(6) 0.1233(5) 0.4381(3) 0.0533(16) Uani 1 1 d . . . . .
C32 C 0.3709(5) 0.1624(5) 0.2014(3) 0.0509(15) Uani 1 1 d . . . . .
H32 H 0.381657 0.132167 0.237012 0.061 Uiso 1 1 calc R . . . .
C5BA C 0.6401(6) 0.7029(5) 0.2176(3) 0.0516(15) Uani 1 1 d . . . . .
H5BA H 0.578275 0.645385 0.192932 0.062 Uiso 1 1 calc R . . . .
O36 O 0.0635(6) 0.3910(5) 0.3394(4) 0.107(2) Uani 1 1 d . . . . .
C38 C -0.1544(7) 0.2106(7) 0.2400(4) 0.083(2) Uani 1 1 d . . . . .
H38A H -0.200554 0.142488 0.211286 0.124 Uiso 1 1 calc GR . . . .
H38B H -0.197058 0.228722 0.276650 0.124 Uiso 1 1 calc GR . . . .
H38C H -0.084974 0.204328 0.257106 0.124 Uiso 1 1 calc GR . . . .
C39 C 0.2880(6) 0.7713(5) 0.3638(3) 0.0546(17) Uani 1 1 d . . . . .
C0CA C -0.0295(5) 0.5463(5) 0.1849(4) 0.0556(17) Uani 1 1 d . . . . .
C44 C 0.3716(6) 0.6640(5) 0.4151(3) 0.0507(16) Uani 1 1 d . . . . .
C45 C 0.7751(6) 0.8830(5) 0.2303(4) 0.0610(18) Uani 1 1 d . . . . .
H45 H 0.805239 0.946303 0.214184 0.073 Uiso 1 1 calc R . . . .
C47 C 0.8218(6) 0.8765(5) 0.2909(3) 0.0542(16) Uani 1 1 d . . . . .
C6AA C 0.4446(6) 0.2870(5) 0.1313(3) 0.0565(17) Uani 1 1 d . . . . .
C9BA C 0.3955(6) 0.8207(5) 0.3419(3) 0.0532(16) Uani 1 1 d . . . . .
C4CA C 0.6850(6) 0.7967(5) 0.1941(3) 0.0547(16) Uani 1 1 d . . . . .
C5CA C -0.0409(6) 0.3644(5) 0.1117(4) 0.0547(16) Uani 1 1 d . . . . .
O9 O -0.0056(8) 0.1250(6) 0.5203(3) 0.132(3) Uani 1 1 d . . . . .
H9A H -0.056392 0.155250 0.527784 0.198 Uiso 1 1 d GR . . . .
H9B H 0.051566 0.165638 0.548730 0.198 Uiso 1 1 d GR . . . .
C1AA C 0.0677(6) 0.2091(6) 0.0860(4) 0.064(2) Uani 1 1 d . . . . .
C3AA C -0.0011(6) 0.2123(5) 0.1385(4) 0.0581(18) Uani 1 1 d . . . . .
H3AA H -0.011029 0.162093 0.165465 0.070 Uiso 1 1 calc R . . . .
C4AA C 0.2629(6) 0.1231(5) 0.1660(3) 0.0546(16) Uani 1 1 d . . . . .
C5AA C 0.2781(6) 0.6926(5) 0.4010(3) 0.0562(17) Uani 1 1 d . . . . .
H5AA H 0.207391 0.658895 0.416647 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0642(6) 0.5565(5) 0.2483(4) 0.0564(17) Uani 1 1 d . . . . .
H19 H -0.133599 0.506778 0.256326 0.068 Uiso 1 1 calc R . . . .
C22 C 0.2454(6) 0.1666(5) 0.1123(4) 0.0596(18) Uani 1 1 d . . . . .
C8AA C 0.0009(6) 0.6388(6) 0.3008(4) 0.0589(17) Uani 1 1 d . . . . .
C0BA C 0.0749(6) 0.6245(6) 0.1747(4) 0.0604(18) Uani 1 1 d . . . . .
C28 C 0.1051(6) 0.7141(5) 0.2907(4) 0.0546(17) Uani 1 1 d . . . . .
C3BA C 0.2157(11) 0.6728(11) 0.0967(6) 0.174(7) Uani 1 1 d . . . . .
H3BA H 0.224174 0.658481 0.049468 0.260 Uiso 1 1 calc GR . . . .
H3BB H 0.270775 0.653176 0.119789 0.260 Uiso 1 1 calc GR . . . .
H3BC H 0.228772 0.748855 0.112797 0.260 Uiso 1 1 calc GR . . . .
C4BA C 0.2609(6) 0.5330(7) 0.4756(4) 0.079(2) Uani 1 1 d . . . . .
H4BA H 0.202190 0.500049 0.438902 0.118 Uiso 1 1 calc GR . . . .
H4BB H 0.240226 0.585326 0.507444 0.118 Uiso 1 1 calc GR . . . .
H4BC H 0.268200 0.477681 0.496954 0.118 Uiso 1 1 calc GR . . . .
C33 C 0.1833(6) 0.7988(5) 0.3485(4) 0.0645(19) Uani 1 1 d . . . . .
H33A H 0.207851 0.869781 0.337211 0.077 Uiso 1 1 calc R . . . .
H33B H 0.140838 0.802516 0.388009 0.077 Uiso 1 1 calc R . . . .
C6BA C 0.5211(11) 0.4197(8) 0.0656(5) 0.130(4) Uani 1 1 d . . . . .
H6BA H 0.501373 0.368693 0.023132 0.195 Uiso 1 1 calc GR . . . .
H6BB H 0.590249 0.479480 0.063417 0.195 Uiso 1 1 calc GR . . . .
H6BC H 0.459246 0.446584 0.076174 0.195 Uiso 1 1 calc GR . . . .
N7BA N 0.6602(7) 0.1103(6) 0.0023(4) 0.100(2) Uani 1 1 d . . . . .
C41 C -0.0969(6) 0.4505(5) 0.1277(3) 0.0573(17) Uani 1 1 d . . . . .
H41A H -0.174500 0.417179 0.139910 0.069 Uiso 1 1 calc R . . . .
H41B H -0.102780 0.477830 0.087856 0.069 Uiso 1 1 calc R . . . .
C1CA C 0.0792(6) 0.2817(7) 0.0446(4) 0.068(2) Uani 1 1 d . . . . .
C2CA C 0.1381(6) 0.7047(5) 0.2255(4) 0.0636(19) Uani 1 1 d . . . . .
H2CA H 0.206207 0.755687 0.216922 0.076 Uiso 1 1 calc R . . . .
C3CA C 0.1283(6) 0.1255(6) 0.0713(4) 0.072(2) Uani 1 1 d . . . . .
H3CA H 0.139484 0.110919 0.023888 0.086 Uiso 1 1 calc R . . . .
H3CB H 0.079766 0.057729 0.081937 0.086 Uiso 1 1 calc R . . . .
C49 C 0.0252(7) 0.3583(6) 0.0581(4) 0.0652(19) Uani 1 1 d . . . . .
H49 H 0.033847 0.406952 0.030215 0.078 Uiso 1 1 calc R . . . .
C52 C -0.1032(7) 0.5585(7) 0.3865(4) 0.087(3) Uani 1 1 d . . . . .
H52A H -0.180766 0.540427 0.367838 0.131 Uiso 1 1 calc GR . . . .
H52B H -0.101094 0.573701 0.434562 0.131 Uiso 1 1 calc GR . . . .
H52C H -0.077632 0.498277 0.371203 0.131 Uiso 1 1 calc GR . . . .
C53 C 0.3371(6) 0.2472(5) 0.0954(3) 0.0604(19) Uani 1 1 d . . . . .
H53 H 0.326764 0.275877 0.059040 0.073 Uiso 1 1 calc R . . . .
C56 C 0.1792(8) 0.0019(8) 0.2373(5) 0.105(3) Uani 1 1 d . . . . .
H56A H 0.239511 -0.028308 0.233714 0.158 Uiso 1 1 calc GR . . . .
H56B H 0.107422 -0.053697 0.241207 0.158 Uiso 1 1 calc GR . . . .
H56C H 0.197068 0.060353 0.276330 0.158 Uiso 1 1 calc GR . . . .
C58 C 0.6256(10) 0.8051(8) 0.1322(4) 0.086(3) Uani 1 1 d . . . . .
C59 C 0.4961(8) 0.9350(6) 0.2699(5) 0.083(2) Uani 1 1 d . . . . .
H59A H 0.504068 0.874625 0.238347 0.125 Uiso 1 1 calc GR . . . .
H59B H 0.563377 0.968171 0.301219 0.125 Uiso 1 1 calc GR . . . .
H59C H 0.488017 0.987614 0.246386 0.125 Uiso 1 1 calc GR . . . .
C62 C 0.1201(8) 0.4349(7) 0.2974(5) 0.081(2) Uani 1 1 d . . . . .
H62 H 0.093305 0.482627 0.280757 0.098 Uiso 1 1 calc R . . . .
C69 C 0.2726(10) 0.4840(11) 0.2267(6) 0.145(5) Uani 1 1 d . . . . .
H69A H 0.227348 0.522720 0.212639 0.218 Uiso 1 1 calc GR . . . .
H69B H 0.284859 0.435381 0.188453 0.218 Uiso 1 1 calc GR . . . .
H69C H 0.345723 0.535009 0.247860 0.218 Uiso 1 1 calc GR . . . .
C72 C 0.7566(11) 0.0779(10) -0.0044(6) 0.141(5) Uani 1 1 d . . . . .
H72A H 0.731399 -0.000072 -0.017984 0.212 Uiso 1 1 calc GR . . . .
H72B H 0.802323 0.101743 0.037760 0.212 Uiso 1 1 calc GR . . . .
H72C H 0.801979 0.109826 -0.037661 0.212 Uiso 1 1 calc GR . . . .
C74 C 0.2531(15) 0.3476(12) 0.2942(6) 0.192(8) Uani 1 1 d . . . . .
H74A H 0.327811 0.385064 0.318291 0.288 Uiso 1 1 calc GR . . . .
H74B H 0.258673 0.295243 0.255871 0.288 Uiso 1 1 calc GR . . . .
H74C H 0.200306 0.310815 0.323039 0.288 Uiso 1 1 calc GR . . . .
C77 C 0.553(3) 0.0851(14) -0.0445(12) 0.38(3) Uani 1 1 d . . . . .
H77 H 0.512960 0.028466 -0.080300 0.455 Uiso 1 1 calc R . . . .
O80 O 0.541(2) 0.1588(18) -0.0193(11) 0.317(10) Uani 1 1 d . U . . .
C9CA C -0.0877(6) -0.0270(6) 0.3335(4) 0.0622(18) Uani 1 1 d . . . . .
C8CA C 0.6560(12) 0.1545(12) 0.0723(8) 0.209(9) Uani 1 1 d . . . . .
H8CA H 0.616969 0.096342 0.093932 0.314 Uiso 1 1 calc GR . . . .
H8CB H 0.615164 0.204622 0.076555 0.314 Uiso 1 1 calc GR . . . .
H8CC H 0.733158 0.191998 0.093151 0.314 Uiso 1 1 calc GR . . . .
C3 C 0.1251(16) 0.3005(18) -0.0646(8) 0.223(10) Uani 1 1 d . . . . .
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
O2 Zn1 O4 115.2(2) . . ?
O2 Zn1 O11 104.5(2) . . ?
O2 Zn1 O21 105.9(2) . . ?
O2 Zn1 O9 113.5(3) . . ?
O2 Zn1 C9CA 113.9(2) . . ?
O4 Zn1 O11 57.5(2) . . ?
O4 Zn1 C9CA 28.9(2) . . ?
O11 Zn1 C9CA 28.6(2) . . ?
O21 Zn1 O4 131.1(2) . . ?
O21 Zn1 O11 88.2(2) . . ?
O21 Zn1 C9CA 110.0(2) . . ?
O9 Zn1 O4 94.2(3) . . ?
O9 Zn1 O11 140.1(3) . . ?
O9 Zn1 O21 92.6(2) . . ?
O9 Zn1 C9CA 118.0(3) . . ?
C50 O2 Zn1 129.1(4) . . ?
C9CA O4 Zn1 100.7(4) . . ?
C44 O6CA C4BA 117.5(6) . . ?
C9CA O11 Zn1 82.5(5) . . ?
C6AA O13 C6BA 117.0(7) . . ?
C9BA O17 C59 117.2(6) . . ?
C7AA O20 C38 118.1(5) . . ?
C4AA O23 C56 118.6(6) . . ?
C3BA O9AA C0BA 117.8(7) . . ?
C8AA O1BA C52 118.7(6) . . ?
C43 C31 C48 121.9(6) . . ?
C37 C34 C0AA 123.3(5) . . ?
C34 C0AA C42 117.4(5) . . ?
C34 C0AA C15 119.5(5) . . ?
C42 C0AA C15 123.0(5) . . ?
C34 C37 C1 118.3(5) . . ?
C34 C37 C6 118.9(5) . . ?
C6 C37 C1 122.8(5) . . ?
C3 O40 C1CA 122.7(8) . . ?
C0AA C42 C43 122.7(5) . . ?
C25 C42 C0AA 119.1(5) . . ?
C25 C42 C43 118.3(5) . . ?
C31 C43 C42 119.9(5) . . ?
C18 C43 C31 118.3(5) . . ?
C18 C43 C42 121.6(5) . . ?
C31 C48 C50 118.1(5) . . ?
C8BA C48 C31 117.9(5) . . ?
C8BA C48 C50 124.0(5) . . ?
O2 C50 C48 115.0(5) . . ?
O5 C50 O2 123.5(6) . . ?
O5 C50 C48 121.5(6) . . ?
C27 C1 C37 121.9(5) . . ?
C27 C1 C5BA 117.3(5) . . ?
C5BA C1 C37 120.8(5) . . ?
C8 C8BA C48 121.1(5) . . ?
C37 C6 C24 122.7(5) . . ?
C25 C6 C37 117.4(5) . . ?
C25 C6 C24 119.9(5) . . ?
C8BA C8 C18 119.3(6) . . ?
C8BA C8 C29 120.8(5) . . ?
C18 C8 C29 119.8(5) . . ?
C32 C7CA C15 121.0(5) . . ?
C32 C7CA C6AA 117.5(6) . . ?
C6AA C7CA C15 121.5(6) . . ?
C2AA C12 C24 121.9(6) . . ?
C2AA C12 C44 116.9(6) . . ?
C44 C12 C24 121.2(6) . . ?
C9BA C2AA C12 122.5(6) . . ?
C7CA C15 C0AA 112.2(5) . . ?
C43 C18 C8 121.5(5) . . ?
C62 N20 C69 121.5(8) . . ?
C62 N20 C74 117.8(10) . . ?
C74 N20 C69 120.7(10) . . ?
O20 C7AA C5CA 115.7(6) . . ?
O20 C7AA C3AA 124.7(6) . . ?
C3AA C7AA C5CA 119.6(7) . . ?
C12 C24 C6 114.2(5) . . ?
C42 C25 C6 123.5(5) . . ?
C1 C27 C47 122.1(6) . . ?
O7 C29 C8 114.0(5) . . ?
O16 C29 O7 122.8(6) . . ?
O16 C29 C8 123.2(6) . . ?
C7CA C32 C4AA 122.2(6) . . ?
C4CA C5BA C1 121.7(6) . . ?
C9BA C39 C5AA 117.8(7) . . ?
C9BA C39 C33 122.8(7) . . ?
C5AA C39 C33 119.3(6) . . ?
C19 C0CA C0BA 117.1(6) . . ?
C19 C0CA C41 121.9(6) . . ?
C0BA C0CA C41 120.9(7) . . ?
O6CA C44 C12 114.7(6) . . ?
C5AA C44 O6CA 124.2(6) . . ?
C5AA C44 C12 121.1(6) . . ?
C4CA C45 C47 120.5(6) . . ?
C27 C47 C45 118.3(6) . . ?
C27 C47 C9CA 120.7(6) . 1_665 ?
C45 C47 C9CA 120.9(6) . 1_665 ?
O13 C6AA C7CA 115.5(6) . . ?
O13 C6AA C53 124.1(6) . . ?
C53 C6AA C7CA 120.4(7) . . ?
C2AA C9BA O17 125.0(6) . . ?
C2AA C9BA C39 120.7(6) . . ?
C39 C9BA O17 114.3(6) . . ?
C5BA C4CA C58 118.1(7) . . ?
C45 C4CA C5BA 120.1(6) . . ?
C45 C4CA C58 121.6(7) . . ?
C7AA C5CA C41 120.2(6) . . ?
C49 C5CA C7AA 117.9(6) . . ?
C49 C5CA C41 121.9(6) . . ?
C3AA C1AA C1CA 118.8(6) . . ?
C3AA C1AA C3CA 121.7(7) . . ?
C1CA C1AA C3CA 119.5(7) . . ?
C7AA C3AA C1AA 122.0(7) . . ?
O23 C4AA C32 124.1(7) . . ?
O23 C4AA C22 116.2(6) . . ?
C22 C4AA C32 119.7(7) . . ?
C44 C5AA C39 121.0(6) . . ?
C0CA C19 C8AA 121.9(6) . . ?
C4AA C22 C3CA 121.7(7) . . ?
C53 C22 C4AA 118.4(6) . . ?
C53 C22 C3CA 120.0(7) . . ?
O1BA C8AA C28 115.8(6) . . ?
C19 C8AA O1BA 123.5(6) . . ?
C19 C8AA C28 120.6(7) . . ?
O9AA C0BA C0CA 114.7(7) . . ?
C2CA C0BA O9AA 124.1(7) . . ?
C2CA C0BA C0CA 121.2(7) . . ?
C8AA C28 C33 121.7(7) . . ?
C8AA C28 C2CA 117.1(6) . . ?
C2CA C28 C33 121.2(6) . . ?
C39 C33 C28 111.1(5) . . ?
C72 N7BA C77 132.8(16) . . ?
C72 N7BA C8CA 108.4(10) . . ?
C8CA N7BA C77 117.1(17) . . ?
C5CA C41 C0CA 112.8(5) . . ?
O40 C1CA C1AA 118.3(7) . . ?
O40 C1CA C49 121.9(7) . . ?
C1AA C1CA C49 119.7(7) . . ?
C0BA C2CA C28 122.1(7) . . ?
C1AA C3CA C22 111.3(5) . . ?
C5CA C49 C1CA 121.9(7) . . ?
C22 C53 C6AA 121.8(6) . . ?
O2BA C58 O46 122.5(9) . . ?
O2BA C58 C4CA 121.4(8) . . ?
O46 C58 C4CA 115.9(9) . . ?
O36 C62 N20 128.2(9) . . ?
O80 C77 N7BA 90.9(18) . . ?
O4 C9CA Zn1 50.4(3) . . ?
O4 C9CA C47 119.4(6) . 1_445 ?
O11 C9CA Zn1 68.9(4) . . ?
O11 C9CA O4 119.1(7) . . ?
O11 C9CA C47 121.2(7) . 1_445 ?
C47 C9CA Zn1 166.7(5) 1_445 . ?
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 1.894(4) . ?
Zn1 O4 2.003(5) . ?
Zn1 O11 2.405(6) . ?
Zn1 O21 1.992(5) . ?
Zn1 O9 1.964(6) . ?
Zn1 C9CA 2.556(7) . ?
O2 C50 1.280(7) . ?
O4 C9CA 1.258(9) . ?
O5 C50 1.245(7) . ?
O7 C29 1.294(7) . ?
O6CA C44 1.384(8) . ?
O6CA C4BA 1.421(8) . ?
O11 C9CA 1.234(8) . ?
O13 C6AA 1.382(8) . ?
O13 C6BA 1.419(10) . ?
O16 C29 1.205(7) . ?
O17 C9BA 1.395(8) . ?
O17 C59 1.404(9) . ?
O20 C7AA 1.363(8) . ?
O20 C38 1.424(8) . ?
O23 C4AA 1.370(8) . ?
O23 C56 1.402(10) . ?
O9AA C0BA 1.400(8) . ?
O9AA C3BA 1.388(11) . ?
O1BA C8AA 1.384(8) . ?
O1BA C52 1.404(9) . ?
O2BA C58 1.204(11) . ?
C31 C43 1.385(8) . ?
C31 C48 1.408(8) . ?
C34 C0AA 1.395(8) . ?
C34 C37 1.386(8) . ?
C0AA C42 1.407(8) . ?
C0AA C15 1.515(7) . ?
C37 C1 1.480(8) . ?
C37 C6 1.413(8) . ?
O40 C1CA 1.376(9) . ?
O40 C3 1.304(13) . ?
C42 C43 1.496(8) . ?
C42 C25 1.383(8) . ?
C43 C18 1.369(8) . ?
O46 C58 1.267(10) . ?
C48 C50 1.492(8) . ?
C48 C8BA 1.389(8) . ?
C1 C27 1.387(8) . ?
C1 C5BA 1.390(8) . ?
C8BA C8 1.375(8) . ?
C6 C24 1.520(8) . ?
C6 C25 1.391(8) . ?
C8 C18 1.404(8) . ?
C8 C29 1.480(9) . ?
C7CA C15 1.509(8) . ?
C7CA C32 1.384(8) . ?
C7CA C6AA 1.391(9) . ?
C12 C2AA 1.386(8) . ?
C12 C24 1.517(8) . ?
C12 C44 1.400(9) . ?
C2AA C9BA 1.367(9) . ?
N20 C62 1.304(10) . ?
N20 C69 1.425(12) . ?
N20 C74 1.400(11) . ?
C7AA C5CA 1.414(9) . ?
C7AA C3AA 1.378(9) . ?
C27 C47 1.390(8) . ?
C32 C4AA 1.391(9) . ?
C5BA C4CA 1.373(8) . ?
O36 C62 1.229(10) . ?
C39 C9BA 1.393(9) . ?
C39 C5AA 1.393(9) . ?
C39 C33 1.509(10) . ?
C0CA C19 1.365(9) . ?
C0CA C0BA 1.406(9) . ?
C0CA C41 1.531(9) . ?
C44 C5AA 1.383(9) . ?
C45 C47 1.394(9) . ?
C45 C4CA 1.371(9) . ?
C47 C9CA 1.488(9) 1_665 ?
C6AA C53 1.389(9) . ?
C4CA C58 1.502(10) . ?
C5CA C41 1.520(9) . ?
C5CA C49 1.380(9) . ?
C1AA C3AA 1.380(10) . ?
C1AA C1CA 1.386(10) . ?
C1AA C3CA 1.531(9) . ?
C4AA C22 1.390(9) . ?
C19 C8AA 1.383(9) . ?
C22 C3CA 1.533(9) . ?
C22 C53 1.375(10) . ?
C8AA C28 1.386(9) . ?
C0BA C2CA 1.343(10) . ?
C28 C33 1.518(9) . ?
C28 C2CA 1.391(9) . ?
N7BA C72 1.400(12) . ?
N7BA C77 1.53(2) . ?
N7BA C8CA 1.443(15) . ?
C1CA C49 1.390(10) . ?
C77 O80 1.07(3) . ?
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 O2 C50 O5 -5.8(10) . . . . ?
Zn1 O2 C50 C48 175.6(4) . . . . ?
Zn1 O4 C9CA O11 4.9(8) . . . . ?
Zn1 O4 C9CA C47 -169.6(5) . . . 1_445 ?
Zn1 O11 C9CA O4 -4.0(7) . . . . ?
Zn1 O11 C9CA C47 170.4(6) . . . 1_445 ?
O4 Zn1 O2 C50 -52.6(6) . . . . ?
O6CA C44 C5AA C39 -179.4(5) . . . . ?
O11 Zn1 O2 C50 -113.1(6) . . . . ?
O13 C6AA C53 C22 179.5(6) . . . . ?
O20 C7AA C5CA C41 2.9(9) . . . . ?
O20 C7AA C5CA C49 -177.3(6) . . . . ?
O20 C7AA C3AA C1AA 179.2(6) . . . . ?
O21 Zn1 O2 C50 154.6(5) . . . . ?
O23 C4AA C22 C3CA 0.0(9) . . . . ?
O23 C4AA C22 C53 -178.8(6) . . . . ?
O9AA C0BA C2CA C28 -179.8(6) . . . . ?
O1BA C8AA C28 C33 4.2(9) . . . . ?
O1BA C8AA C28 C2CA -179.3(6) . . . . ?
C31 C43 C18 C8 -0.1(9) . . . . ?
C31 C48 C50 O2 5.1(8) . . . . ?
C31 C48 C50 O5 -173.5(5) . . . . ?
C31 C48 C8BA C8 0.5(8) . . . . ?
C34 C0AA C42 C43 -173.5(5) . . . . ?
C34 C0AA C42 C25 6.4(8) . . . . ?
C34 C0AA C15 C7CA -84.3(7) . . . . ?
C34 C37 C1 C27 -123.8(6) . . . . ?
C34 C37 C1 C5BA 55.9(8) . . . . ?
C34 C37 C6 C24 -172.8(5) . . . . ?
C34 C37 C6 C25 4.6(8) . . . . ?
C0AA C34 C37 C1 176.3(5) . . . . ?
C0AA C34 C37 C6 -3.0(8) . . . . ?
C0AA C42 C43 C31 -115.2(6) . . . . ?
C0AA C42 C43 C18 70.1(8) . . . . ?
C0AA C42 C25 C6 -4.9(9) . . . . ?
C37 C34 C0AA C42 -2.6(8) . . . . ?
C37 C34 C0AA C15 174.3(5) . . . . ?
C37 C1 C27 C47 -178.1(6) . . . . ?
C37 C1 C5BA C4CA -179.9(6) . . . . ?
C37 C6 C24 C12 77.2(7) . . . . ?
C37 C6 C25 C42 -0.7(9) . . . . ?
O40 C1CA C49 C5CA -179.1(7) . . . . ?
C42 C0AA C15 C7CA 92.4(7) . . . . ?
C42 C43 C18 C8 174.7(5) . . . . ?
C43 C31 C48 C50 179.6(5) . . . . ?
C43 C31 C48 C8BA 1.1(8) . . . . ?
C43 C42 C25 C6 175.0(5) . . . . ?
C48 C31 C43 C42 -176.1(5) . . . . ?
C48 C31 C43 C18 -1.2(9) . . . . ?
C48 C8BA C8 C18 -1.8(9) . . . . ?
C48 C8BA C8 C29 174.7(5) . . . . ?
C50 C48 C8BA C8 -178.0(5) . . . . ?
C1 C37 C6 C24 8.0(8) . . . . ?
C1 C37 C6 C25 -174.6(5) . . . . ?
C1 C27 C47 C45 -3.0(10) . . . . ?
C1 C27 C47 C9CA 173.4(6) . . . 1_665 ?
C1 C5BA C4CA C45 -0.9(10) . . . . ?
C1 C5BA C4CA C58 -175.1(6) . . . . ?
C8BA C48 C50 O2 -176.4(5) . . . . ?
C8BA C48 C50 O5 5.0(9) . . . . ?
C8BA C8 C18 C43 1.6(9) . . . . ?
C8BA C8 C29 O7 7.4(9) . . . . ?
C8BA C8 C29 O16 -170.4(7) . . . . ?
C6 C37 C1 C27 55.4(8) . . . . ?
C6 C37 C1 C5BA -124.8(6) . . . . ?
C7CA C32 C4AA O23 -179.9(6) . . . . ?
C7CA C32 C4AA C22 0.6(9) . . . . ?
C7CA C6AA C53 C22 0.6(10) . . . . ?
C12 C2AA C9BA O17 -179.6(6) . . . . ?
C12 C2AA C9BA C39 0.2(9) . . . . ?
C12 C44 C5AA C39 1.8(9) . . . . ?
C2AA C12 C24 C6 -97.3(6) . . . . ?
C2AA C12 C44 O6CA 179.2(5) . . . . ?
C2AA C12 C44 C5AA -1.9(8) . . . . ?
C15 C0AA C42 C43 9.7(8) . . . . ?
C15 C0AA C42 C25 -170.4(5) . . . . ?
C15 C7CA C32 C4AA 177.2(6) . . . . ?
C15 C7CA C6AA O13 3.2(8) . . . . ?
C15 C7CA C6AA C53 -177.8(6) . . . . ?
C18 C8 C29 O7 -176.1(6) . . . . ?
C18 C8 C29 O16 6.1(10) . . . . ?
C7AA C5CA C41 C0CA 79.4(8) . . . . ?
C7AA C5CA C49 C1CA -1.8(11) . . . . ?
C24 C6 C25 C42 176.7(5) . . . . ?
C24 C12 C2AA C9BA -177.8(5) . . . . ?
C24 C12 C44 O6CA -2.0(8) . . . . ?
C24 C12 C44 C5AA 176.9(5) . . . . ?
C25 C42 C43 C31 64.9(7) . . . . ?
C25 C42 C43 C18 -109.8(7) . . . . ?
C25 C6 C24 C12 -100.1(6) . . . . ?
C27 C1 C5BA C4CA -0.1(9) . . . . ?
C29 C8 C18 C43 -174.9(6) . . . . ?
C32 C7CA C15 C0AA -97.4(6) . . . . ?
C32 C7CA C6AA O13 -178.3(5) . . . . ?
C32 C7CA C6AA C53 0.7(9) . . . . ?
C32 C4AA C22 C3CA 179.5(6) . . . . ?
C32 C4AA C22 C53 0.7(9) . . . . ?
C5BA C1 C27 C47 2.1(9) . . . . ?
C5BA C4CA C58 O2BA -1.2(13) . . . . ?
C5BA C4CA C58 O46 173.3(8) . . . . ?
C38 O20 C7AA C5CA 172.5(6) . . . . ?
C38 O20 C7AA C3AA -6.8(10) . . . . ?
C0CA C19 C8AA O1BA -178.8(6) . . . . ?
C0CA C19 C8AA C28 -0.3(10) . . . . ?
C0CA C0BA C2CA C28 0.9(11) . . . . ?
C44 C12 C2AA C9BA 0.9(8) . . . . ?
C44 C12 C24 C6 84.0(7) . . . . ?
C45 C4CA C58 O2BA -175.3(9) . . . . ?
C45 C4CA C58 O46 -0.8(12) . . . . ?
C47 C45 C4CA C5BA 0.0(10) . . . . ?
C47 C45 C4CA C58 174.0(7) . . . . ?
C6AA C7CA C15 C0AA 81.1(7) . . . . ?
C6AA C7CA C32 C4AA -1.3(9) . . . . ?
C9BA C39 C5AA C44 -0.6(9) . . . . ?
C9BA C39 C33 C28 100.2(7) . . . . ?
C4CA C45 C47 C27 1.9(10) . . . . ?
C4CA C45 C47 C9CA -174.4(6) . . . 1_665 ?
C5CA C7AA C3AA C1AA -0.1(10) . . . . ?
O9 Zn1 O2 C50 54.5(6) . . . . ?
C1AA C1CA C49 C5CA -0.4(11) . . . . ?
C3AA C7AA C5CA C41 -177.8(6) . . . . ?
C3AA C7AA C5CA C49 2.0(10) . . . . ?
C3AA C1AA C1CA O40 -178.9(6) . . . . ?
C3AA C1AA C1CA C49 2.3(11) . . . . ?
C3AA C1AA C3CA C22 -86.7(9) . . . . ?
C4AA C22 C3CA C1AA 107.8(8) . . . . ?
C4AA C22 C53 C6AA -1.3(10) . . . . ?
C5AA C39 C9BA O17 179.5(5) . . . . ?
C5AA C39 C9BA C2AA -0.3(9) . . . . ?
C5AA C39 C33 C28 -79.3(8) . . . . ?
C19 C0CA C0BA O9AA -178.5(6) . . . . ?
C19 C0CA C0BA C2CA 0.9(10) . . . . ?
C19 C0CA C41 C5CA -102.6(7) . . . . ?
C19 C8AA C28 C33 -174.4(6) . . . . ?
C19 C8AA C28 C2CA 2.0(10) . . . . ?
C8AA C28 C33 C39 106.6(7) . . . . ?
C8AA C28 C2CA C0BA -2.3(10) . . . . ?
C0BA C0CA C19 C8AA -1.2(10) . . . . ?
C0BA C0CA C41 C5CA 73.9(8) . . . . ?
C3BA O9AA C0BA C0CA -168.4(9) . . . . ?
C3BA O9AA C0BA C2CA 12.2(13) . . . . ?
C4BA O6CA C44 C12 178.4(5) . . . . ?
C4BA O6CA C44 C5AA -0.5(9) . . . . ?
C33 C39 C9BA O17 -0.1(9) . . . . ?
C33 C39 C9BA C2AA -179.9(6) . . . . ?
C33 C39 C5AA C44 178.9(5) . . . . ?
C33 C28 C2CA C0BA 174.1(7) . . . . ?
C6BA O13 C6AA C7CA -173.6(7) . . . . ?
C6BA O13 C6AA C53 7.5(11) . . . . ?
C41 C0CA C19 C8AA 175.5(6) . . . . ?
C41 C0CA C0BA O9AA 4.9(9) . . . . ?
C41 C0CA C0BA C2CA -175.8(6) . . . . ?
C41 C5CA C49 C1CA 178.0(6) . . . . ?
C1CA C1AA C3AA C7AA -2.1(10) . . . . ?
C1CA C1AA C3CA C22 95.1(8) . . . . ?
C2CA C28 C33 C39 -69.7(8) . . . . ?
C3CA C1AA C3AA C7AA 179.7(6) . . . . ?
C3CA C1AA C1CA O40 -0.7(10) . . . . ?
C3CA C1AA C1CA C49 -179.5(6) . . . . ?
C3CA C22 C53 C6AA 179.9(6) . . . . ?
C49 C5CA C41 C0CA -100.4(8) . . . . ?
C52 O1BA C8AA C19 25.0(10) . . . . ?
C52 O1BA C8AA C28 -153.6(7) . . . . ?
C53 C22 C3CA C1AA -73.5(9) . . . . ?
C56 O23 C4AA C32 6.3(11) . . . . ?
C56 O23 C4AA C22 -174.2(7) . . . . ?
C59 O17 C9BA C2AA 12.0(10) . . . . ?
C59 O17 C9BA C39 -167.8(6) . . . . ?
C69 N20 C62 O36 -176.8(10) . . . . ?
C72 N7BA C77 O80 -156(2) . . . . ?
C74 N20 C62 O36 3.2(15) . . . . ?
C9CA Zn1 O2 C50 -84.4(6) . . . . ?
C8CA N7BA C77 O80 41(2) . . . . ?
C3 O40 C1CA C1AA 148.2(14) . . . . ?
C3 O40 C1CA C49 -33.0(17) . . . . ?
