# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3333
_database_code_depnum_ccdc_archive 'CCDC 2115420'
loop_
_audit_author_name
_audit_author_address
hpu
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H43 N O11 Zn2, C3 H7 N O'
_chemical_formula_sum            'C62 H50 N2 O12 Zn2'
_chemical_formula_weight         1145.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1O1N1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.9085(3)
_cell_length_b                   11.5933(6)
_cell_length_c                   32.6997(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.957(2)
_cell_angle_gamma                90
_cell_volume                     5260.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7270
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.00   1.00    7.50    --  -13.49 -38.00 150.00   26
  2  ω    -51.00  63.00   1.00    7.50    --   14.89   0.00-180.00  114
  3  ω    -39.00  38.00   1.00    7.50    --   14.89 -77.00 -30.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157279000
_diffrn_orient_matrix_UB_12      0.0278469000
_diffrn_orient_matrix_UB_13      -0.0176590000
_diffrn_orient_matrix_UB_21      0.0302576000
_diffrn_orient_matrix_UB_22      -0.0476610000
_diffrn_orient_matrix_UB_23      -0.0035969000
_diffrn_orient_matrix_UB_31      -0.0380827000
_diffrn_orient_matrix_UB_32      -0.0263852000
_diffrn_orient_matrix_UB_33      -0.0121650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7091
_reflns_number_total             9251
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+2.6869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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(C61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O9(H9A,H9B), O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C23(H23), C24(H24), C33(H33), C4(H4), C44(H44), C5(H5), C13(H13),
 C11(H11), C25(H25), C32(H32), C17(H17), C3(H3), C26(H26), C38(H38), C6(H6),
 C41(H41), C20(H20), C47(H47), C34(H34), C40(H40), C19(H19), C46(H46), C45(H45),
  C10(H10), C12(H12), C53(H53), C18(H18), C39(H39), C52(H52), C51(H51),
 C54(H54), C57(H57), C60(H60)
3.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O4 O -0.53194(16) 0.5771(2) -0.21554(7) 0.0522(7) Uani 1 1 d . . . . .
O3 O -0.51363(15) 0.4058(2) -0.18703(6) 0.0462(6) Uani 1 1 d . . . . .
C28 C -0.5017(2) 0.5135(4) -0.18636(10) 0.0410(9) Uani 1 1 d . . . . .
O8 O 0.27466(14) 0.38475(19) -0.21362(6) 0.0360(5) Uani 1 1 d . . . . .
O7 O 0.12369(14) 0.4487(2) -0.22036(6) 0.0429(6) Uani 1 1 d . . . . .
C56 C 0.2070(2) 0.4416(3) -0.20127(8) 0.0293(7) Uani 1 1 d . . . . .
C55 C 0.21743(19) 0.5043(3) -0.16117(8) 0.0290(7) Uani 1 1 d . . . . .
O9 O 0.07897(15) 1.28439(19) 0.22876(7) 0.0466(6) Uani 1 1 d . . . . .
H9A H 0.051234 1.298118 0.249555 0.070 Uiso 1 1 d R U . . .
H9B H 0.131034 1.332648 0.223685 0.070 Uiso 1 1 d R U . . .
Zn1 Zn 0.10669(2) 1.11653(3) 0.22551(2) 0.02893(11) Uani 1 1 d . . . . .
Zn2 Zn 0.40639(2) 1.10733(3) 0.25819(2) 0.03094(11) Uani 1 1 d . . . . .
O5 O 0.21641(14) 1.11845(19) 0.19162(6) 0.0367(5) Uani 1 1 d . . . . .
O6 O 0.35428(14) 1.0254(2) 0.20786(6) 0.0447(6) Uani 1 1 d . . . . .
O10 O 0.54044(15) 1.1203(2) 0.22693(7) 0.0492(6) Uani 1 1 d . . . . .
C35 C 0.2599(2) 0.8764(3) 0.06777(9) 0.0303(7) Uani 1 1 d . . . . .
C43 C 0.30282(19) 0.8514(3) -0.00513(9) 0.0303(7) Uani 1 1 d . . . . .
C36 C 0.25298(19) 0.8110(3) 0.02809(9) 0.0304(7) Uani 1 1 d . . . . .
O2 O 0.01949(16) 0.8798(2) 0.21115(6) 0.0480(6) Uani 1 1 d . . . . .
C29 C 0.2818(2) 1.0481(3) 0.18431(8) 0.0299(7) Uani 1 1 d . . . . .
O11 O 0.39742(14) 1.27857(19) 0.24756(6) 0.0422(6) Uani 1 1 d . . . . .
H11A H 0.442115 1.299058 0.234153 0.063 Uiso 1 1 d R U . . .
H11B H 0.337535 1.312968 0.240063 0.063 Uiso 1 1 d R U . . .
O1 O 0.00409(15) 1.0592(2) 0.18746(6) 0.0414(6) Uani 1 1 d . . . . .
C49 C 0.2482(2) 0.6825(3) -0.04554(9) 0.0334(8) Uani 1 1 d . . . . .
C9 C -0.30159(19) 0.7455(3) 0.03370(8) 0.0278(7) Uani 1 1 d . . . . .
C37 C 0.2021(2) 0.7072(3) 0.02531(9) 0.0319(7) Uani 1 1 d . . . . .
C31 C 0.1891(2) 0.9901(3) 0.11933(8) 0.0306(7) Uani 1 1 d . . . . .
H31 H 0.136302 1.029599 0.128289 0.037 Uiso 1 1 calc R U . . .
C30 C 0.27470(19) 0.9871(3) 0.14359(8) 0.0261(7) Uani 1 1 d . . . . .
C15 C -0.30525(19) 0.7111(3) -0.04063(8) 0.0286(7) Uani 1 1 d . . . . .
C48 C 0.3005(2) 0.7853(3) -0.04236(9) 0.0322(7) Uani 1 1 d . . . . .
C16 C -0.15997(19) 0.7908(3) -0.00354(9) 0.0290(7) Uani 1 1 d . . . . .
C23 C -0.3522(2) 0.5454(3) -0.08576(9) 0.0377(8) Uani 1 1 d . . . . .
H23 H -0.318911 0.497851 -0.066766 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2000(2) 0.6409(3) -0.01207(9) 0.0329(8) Uani 1 1 d . . . . .
C50 C 0.2390(2) 0.6188(3) -0.08550(9) 0.0348(8) Uani 1 1 d . . . . .
C24 C -0.3990(2) 0.4974(3) -0.12055(9) 0.0376(8) Uani 1 1 d . . . . .
H24 H -0.396693 0.418106 -0.124696 0.045 Uiso 1 1 calc R U . . .
C7 C -0.15588(19) 0.8288(3) 0.07232(9) 0.0305(7) Uani 1 1 d . . . . .
C33 C 0.3529(2) 0.9296(3) 0.12961(9) 0.0381(8) Uani 1 1 d . . . . .
H33 H 0.410765 0.927675 0.145623 0.046 Uiso 1 1 calc R U . . .
C22 C -0.35452(19) 0.6628(3) -0.07899(8) 0.0290(7) Uani 1 1 d . . . . .
C4 C -0.0968(2) 0.9858(3) 0.11579(9) 0.0335(7) Uani 1 1 d . . . . .
H4 H -0.088602 1.064638 0.119975 0.040 Uiso 1 1 calc R U . . .
C2 C -0.06229(19) 0.9082(3) 0.14563(8) 0.0282(7) Uani 1 1 d . . . . .
C21 C -0.21019(19) 0.7517(3) -0.04104(9) 0.0283(7) Uani 1 1 d . . . . .
C44 C 0.3556(2) 0.9567(3) -0.00371(10) 0.0379(8) Uani 1 1 d . . . . .
H44 H 0.355855 1.002021 0.019762 0.046 Uiso 1 1 calc R U . . .
C5 C -0.1433(2) 0.9456(3) 0.07977(9) 0.0362(8) Uani 1 1 d . . . . .
H5 H -0.166740 0.998386 0.060103 0.043 Uiso 1 1 calc R U . . .
C13 C -0.4489(2) 0.6690(3) -0.00234(9) 0.0371(8) Uani 1 1 d . . . . .
H13 H -0.482782 0.646009 -0.026478 0.044 Uiso 1 1 calc R U . . .
C14 C -0.35161(18) 0.7076(3) -0.00364(9) 0.0276(7) Uani 1 1 d . . . . .
C11 C -0.4429(2) 0.7007(3) 0.07021(10) 0.0397(8) Uani 1 1 d . . . . .
H11 H -0.473242 0.697263 0.094648 0.048 Uiso 1 1 calc R U . . .
C25 C -0.4030(2) 0.7325(3) -0.10819(9) 0.0396(8) Uani 1 1 d . . . . .
H25 H -0.404185 0.811909 -0.104332 0.047 Uiso 1 1 calc R U . . .
C8 C -0.20653(19) 0.7868(3) 0.03330(9) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.1818(2) 0.9344(3) 0.08180(9) 0.0354(8) Uani 1 1 d . . . . .
H32 H 0.123830 0.936013 0.065859 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0618(2) 0.8253(3) -0.00506(10) 0.0375(8) Uani 1 1 d . . . . .
H17 H -0.028205 0.851279 0.018736 0.045 Uiso 1 1 calc R U . . .
C1 C -0.00962(19) 0.9507(3) 0.18477(9) 0.0322(8) Uani 1 1 d . . . . .
C3 C -0.0766(2) 0.7919(3) 0.13894(9) 0.0386(8) Uani 1 1 d . . . . .
H3 H -0.055444 0.739454 0.159114 0.046 Uiso 1 1 calc R U . . .
C26 C -0.4497(2) 0.6848(3) -0.14300(9) 0.0396(8) Uani 1 1 d . . . . .
H26 H -0.481754 0.732454 -0.162350 0.047 Uiso 1 1 calc R U . . .
C27 C -0.44901(19) 0.5668(3) -0.14911(9) 0.0338(8) Uani 1 1 d . . . . .
C38 C 0.1515(2) 0.6626(3) 0.05850(10) 0.0417(8) Uani 1 1 d . . . . .
H38 H 0.150970 0.704534 0.082722 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1220(2) 0.7519(3) 0.10273(10) 0.0400(8) Uani 1 1 d . . . . .
H6 H -0.129943 0.673024 0.098644 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1504(2) 0.5329(3) -0.01305(11) 0.0418(8) Uani 1 1 d . . . . .
H41 H 0.149431 0.487996 -0.036641 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1594(2) 0.7511(3) -0.07754(9) 0.0341(7) Uani 1 1 d . . . . .
H20 H -0.190961 0.727406 -0.102107 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3542(2) 0.8273(3) -0.07504(10) 0.0438(9) Uani 1 1 d . . . . .
H47 H 0.354024 0.785326 -0.099285 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3457(2) 0.8751(3) 0.09211(9) 0.0402(9) Uani 1 1 d . . . . .
H34 H 0.399026 0.836881 0.082984 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1047(2) 0.4943(3) 0.01961(11) 0.0464(9) Uani 1 1 d . . . . .
H40 H 0.073510 0.423363 0.018251 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0661(2) 0.7843(3) -0.07697(10) 0.0421(9) Uani 1 1 d . . . . .
H19 H -0.034384 0.782893 -0.101084 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4052(2) 0.9264(3) -0.07157(11) 0.0472(9) Uani 1 1 d . . . . .
H46 H 0.440354 0.950851 -0.093137 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4055(2) 0.9930(3) -0.03554(10) 0.0421(8) Uani 1 1 d . . . . .
H45 H 0.439875 1.061788 -0.033555 0.051 Uiso 1 1 calc R U . . .
C10 C -0.3513(2) 0.7395(3) 0.07031(9) 0.0325(7) Uani 1 1 d . . . . .
H10 H -0.319904 0.762969 0.094938 0.039 Uiso 1 1 calc R U . . .
C12 C -0.4929(2) 0.6653(3) 0.03340(10) 0.0422(9) Uani 1 1 d . . . . .
H12 H -0.556114 0.639416 0.033600 0.051 Uiso 1 1 calc R U . . .
C53 C 0.1579(2) 0.6344(4) -0.11202(11) 0.0631(13) Uani 1 1 d . . . . .
H53 H 0.109616 0.684195 -0.104574 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0166(2) 0.8211(3) -0.04036(10) 0.0424(9) Uani 1 1 d . . . . .
H18 H 0.047755 0.842690 -0.040402 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1043(2) 0.5607(3) 0.05537(11) 0.0484(9) Uani 1 1 d . . . . .
H39 H 0.071080 0.534257 0.077264 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2990(2) 0.4875(3) -0.13489(8) 0.0315(7) Uani 1 1 d . . . . .
H52 H 0.347257 0.437808 -0.142395 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3090(2) 0.5443(3) -0.09761(9) 0.0347(8) Uani 1 1 d . . . . .
H51 H 0.364012 0.531977 -0.080355 0.042 Uiso 1 1 calc R U . . .
C54 C 0.1470(2) 0.5779(3) -0.14922(10) 0.0543(11) Uani 1 1 d . . . . .
H54 H 0.091664 0.589566 -0.166326 0.065 Uiso 1 1 calc R U . . .
C57 C 0.5703(2) 1.0375(4) 0.20835(10) 0.0508(10) Uani 1 1 d . . . . .
H57 H 0.532523 0.971268 0.207209 0.061 Uiso 1 1 calc R U . . .
N1 N 0.6526(2) 1.0343(4) 0.18956(9) 0.0720(11) Uani 1 1 d . . . . .
C58 C 0.7136(3) 1.1339(5) 0.18998(14) 0.105(2) Uani 1 1 d . . . . .
H58A H 0.683496 1.196192 0.203588 0.158 Uiso 1 1 calc R U . . .
H58B H 0.723924 1.156027 0.162333 0.158 Uiso 1 1 calc R U . . .
H58C H 0.774423 1.116120 0.204300 0.158 Uiso 1 1 calc R U . . .
C59 C 0.6846(3) 0.9276(5) 0.17062(14) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.635788 0.869518 0.172110 0.162 Uiso 1 1 calc R U . . .
H59B H 0.743200 0.901411 0.184917 0.162 Uiso 1 1 calc R U . . .
H59C H 0.695884 0.941968 0.142436 0.162 Uiso 1 1 calc R U . . .
O12 O 0.23859(16) 0.4140(2) 0.22128(8) 0.0566(7) Uani 1 1 d . . . . .
N2 N 0.2054(2) 0.5965(3) 0.20060(11) 0.0650(10) Uani 1 1 d . . . . .
C60 C 0.2619(2) 0.5123(3) 0.21207(10) 0.0441(9) Uani 1 1 d . . . . .
H60 H 0.327601 0.527837 0.213496 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1025(4) 0.5821(6) 0.1983(2) 0.133(2) Uani 1 1 d . U . . .
H61A H 0.082771 0.536741 0.174646 0.200 Uiso 1 1 calc R U . . .
H61B H 0.071949 0.656374 0.196199 0.200 Uiso 1 1 calc R U . . .
H61C H 0.083983 0.543692 0.222557 0.200 Uiso 1 1 calc R U . . .
C62 C 0.2412(4) 0.7098(4) 0.19038(17) 0.1022(18) Uani 1 1 d . . . . .
H62A H 0.220116 0.728278 0.162576 0.153 Uiso 1 1 calc R U . . .
H62B H 0.310322 0.709757 0.193333 0.153 Uiso 1 1 calc R U . . .
H62C H 0.216713 0.766230 0.208468 0.153 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O4 C28 1.255(4) . ?
O4 Zn2 2.438(3) 4_475 ?
O3 C28 1.260(4) . ?
O3 Zn2 2.048(2) 4_475 ?
C28 Zn2 2.562(3) 4_475 ?
C28 C27 1.510(4) . ?
O8 C56 1.239(3) . ?
O8 Zn2 2.1091(19) 4_575 ?
O7 C56 1.280(3) . ?
O7 Zn1 1.924(2) 4_575 ?
C56 C55 1.498(4) . ?
C55 C52 1.389(4) . ?
C55 C54 1.375(4) . ?
O9 H9A 0.8201 . ?
O9 H9B 0.9389 . ?
O9 Zn1 1.988(2) . ?
Zn1 O5 1.947(2) . ?
Zn1 O1 1.945(2) . ?
Zn2 O6 1.993(2) . ?
Zn2 O10 2.192(2) . ?
Zn2 O11 2.018(2) . ?
O5 C29 1.257(3) . ?
O6 C29 1.254(3) . ?
O10 C57 1.224(4) . ?
C35 C36 1.500(4) . ?
C35 C32 1.382(4) . ?
C35 C34 1.388(4) . ?
C43 C36 1.408(4) . ?
C43 C48 1.437(4) . ?
C43 C44 1.423(4) . ?
C36 C37 1.396(4) . ?
O2 C1 1.239(4) . ?
C29 C30 1.505(4) . ?
O11 H11A 0.8202 . ?
O11 H11B 0.9407 . ?
O1 C1 1.274(4) . ?
C49 C48 1.396(4) . ?
C49 C42 1.408(4) . ?
C49 C50 1.499(4) . ?
C9 C14 1.432(4) . ?
C9 C8 1.407(4) . ?
C9 C10 1.425(4) . ?
C37 C42 1.443(4) . ?
C37 C38 1.431(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.385(4) . ?
C31 C32 1.384(4) . ?
C30 C33 1.380(4) . ?
C15 C22 1.496(4) . ?
C15 C21 1.404(4) . ?
C15 C14 1.410(4) . ?
C48 C47 1.431(4) . ?
C16 C21 1.442(4) . ?
C16 C8 1.407(4) . ?
C16 C17 1.426(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C23 C22 1.380(4) . ?
C42 C41 1.429(4) . ?
C50 C53 1.387(4) . ?
C50 C51 1.380(4) . ?
C24 H24 0.9300 . ?
C24 C27 1.383(4) . ?
C7 C5 1.385(4) . ?
C7 C8 1.496(4) . ?
C7 C6 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C22 C25 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C2 1.389(4) . ?
C4 C5 1.385(4) . ?
C2 C1 1.513(4) . ?
C2 C3 1.378(4) . ?
C21 C20 1.428(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.357(4) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.429(4) . ?
C13 C12 1.356(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.351(4) . ?
C11 C12 1.409(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.353(4) . ?
C3 H3 0.9300 . ?
C3 C6 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.352(5) . ?
C6 H6 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.355(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.352(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.351(5) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.405(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.408(5) . ?
C45 H45 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.381(4) . ?
C18 H18 0.9300 . ?
C39 H39 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.384(4) . ?
C51 H51 0.9300 . ?
C54 H54 0.9300 . ?
C57 H57 0.9300 . ?
C57 N1 1.336(4) . ?
N1 C58 1.433(6) . ?
N1 C59 1.467(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O12 C60 1.227(4) . ?
N2 C60 1.293(4) . ?
N2 C61 1.439(6) . ?
N2 C62 1.451(5) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
C28 O4 Zn2 81.0(2) . 4_475 ?
C28 O3 Zn2 98.7(2) . 4_475 ?
O4 C28 O3 122.2(3) . . ?
O4 C28 Zn2 70.06(18) . 4_475 ?
O4 C28 C27 119.4(4) . . ?
O3 C28 Zn2 52.20(15) . 4_475 ?
O3 C28 C27 118.4(3) . . ?
C27 C28 Zn2 170.2(3) . 4_475 ?
C56 O8 Zn2 145.2(2) . 4_575 ?
C56 O7 Zn1 118.21(19) . 4_575 ?
O8 C56 O7 123.9(3) . . ?
O8 C56 C55 120.9(2) . . ?
O7 C56 C55 115.2(3) . . ?
C52 C55 C56 119.9(3) . . ?
C54 C55 C56 121.5(3) . . ?
C54 C55 C52 118.6(3) . . ?
H9A O9 H9B 116.3 . . ?
Zn1 O9 H9A 109.8 . . ?
Zn1 O9 H9B 114.8 . . ?
O7 Zn1 O9 110.35(10) 4_576 . ?
O7 Zn1 O5 118.46(9) 4_576 . ?
O7 Zn1 O1 119.48(9) 4_576 . ?
O5 Zn1 O9 100.47(9) . . ?
O1 Zn1 O9 103.45(9) . . ?
O1 Zn1 O5 102.07(9) . . ?
O4 Zn2 C28 28.95(10) 4_676 4_676 ?
O3 Zn2 O4 58.01(9) 4_676 4_676 ?
O3 Zn2 C28 29.08(11) 4_676 4_676 ?
O3 Zn2 O8 93.25(8) 4_676 4_576 ?
O3 Zn2 O10 89.13(9) 4_676 . ?
O8 Zn2 O4 100.33(8) 4_576 4_676 ?
O8 Zn2 C28 96.92(8) 4_576 4_676 ?
O8 Zn2 O10 173.29(9) 4_576 . ?
O6 Zn2 O4 88.38(9) . 4_676 ?
O6 Zn2 O3 146.25(10) . 4_676 ?
O6 Zn2 C28 117.32(12) . 4_676 ?
O6 Zn2 O8 95.98(8) . 4_576 ?
O6 Zn2 O10 85.43(9) . . ?
O6 Zn2 O11 108.20(9) . . ?
O10 Zn2 O4 86.26(9) . 4_676 ?
O10 Zn2 C28 88.21(9) . 4_676 ?
O11 Zn2 O4 159.99(8) . 4_676 ?
O11 Zn2 O3 104.30(10) . 4_676 ?
O11 Zn2 C28 132.98(11) . 4_676 ?
O11 Zn2 O8 89.27(8) . 4_576 ?
O11 Zn2 O10 84.06(9) . . ?
C29 O5 Zn1 135.0(2) . . ?
C29 O6 Zn2 129.7(2) . . ?
C57 O10 Zn2 120.4(2) . . ?
C32 C35 C36 121.8(2) . . ?
C32 C35 C34 118.6(3) . . ?
C34 C35 C36 119.5(3) . . ?
C36 C43 C48 119.5(3) . . ?
C36 C43 C44 122.7(3) . . ?
C44 C43 C48 117.8(3) . . ?
C43 C36 C35 119.6(3) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 C43 120.7(3) . . ?
O5 C29 C30 118.0(2) . . ?
O6 C29 O5 125.5(3) . . ?
O6 C29 C30 116.5(3) . . ?
Zn2 O11 H11A 109.7 . . ?
Zn2 O11 H11B 120.3 . . ?
H11A O11 H11B 115.3 . . ?
C1 O1 Zn1 118.78(19) . . ?
C48 C49 C42 120.6(3) . . ?
C48 C49 C50 119.9(3) . . ?
C42 C49 C50 119.5(3) . . ?
C8 C9 C14 119.9(3) . . ?
C8 C9 C10 122.4(3) . . ?
C10 C9 C14 117.8(2) . . ?
C36 C37 C42 119.7(3) . . ?
C36 C37 C38 122.5(3) . . ?
C38 C37 C42 117.9(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C31 C30 C29 119.8(3) . . ?
C33 C30 C29 121.0(2) . . ?
C33 C30 C31 119.2(3) . . ?
C21 C15 C22 119.6(2) . . ?
C21 C15 C14 120.3(3) . . ?
C14 C15 C22 119.9(2) . . ?
C49 C48 C43 120.0(3) . . ?
C49 C48 C47 122.1(3) . . ?
C47 C48 C43 118.0(3) . . ?
C8 C16 C21 119.6(2) . . ?
C8 C16 C17 122.5(3) . . ?
C17 C16 C21 117.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C49 C42 C37 119.5(3) . . ?
C49 C42 C41 122.6(3) . . ?
C41 C42 C37 117.9(3) . . ?
C53 C50 C49 119.8(3) . . ?
C51 C50 C49 122.7(3) . . ?
C51 C50 C53 117.5(3) . . ?
C23 C24 H24 119.8 . . ?
C27 C24 C23 120.4(3) . . ?
C27 C24 H24 119.8 . . ?
C5 C7 C8 121.0(3) . . ?
C5 C7 C6 117.9(3) . . ?
C6 C7 C8 121.1(3) . . ?
C30 C33 H33 119.8 . . ?
C34 C33 C30 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C23 C22 C15 119.3(3) . . ?
C23 C22 C25 118.6(3) . . ?
C25 C22 C15 122.1(3) . . ?
C2 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C2 119.9(3) . . ?
C4 C2 C1 120.4(3) . . ?
C3 C2 C4 118.9(3) . . ?
C3 C2 C1 120.7(3) . . ?
C15 C21 C16 119.9(3) . . ?
C15 C21 C20 121.8(3) . . ?
C20 C21 C16 118.3(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.1(3) . . ?
C45 C44 H44 119.0 . . ?
C7 C5 C4 121.6(3) . . ?
C7 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(3) . . ?
C15 C14 C9 119.9(2) . . ?
C15 C14 C13 121.6(3) . . ?
C13 C14 C9 118.4(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C22 C25 H25 119.6 . . ?
C26 C25 C22 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C9 C8 C16 120.5(2) . . ?
C9 C8 C7 119.4(3) . . ?
C16 C8 C7 120.1(2) . . ?
C35 C32 C31 120.7(3) . . ?
C35 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 116.2(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C6 121.1(3) . . ?
C6 C3 H3 119.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C24 C27 C28 120.0(3) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 C24 119.1(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C7 C6 H6 119.7 . . ?
C3 C6 C7 120.6(3) . . ?
C3 C6 H6 119.7 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C48 C47 H47 119.2 . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 H47 119.2 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.5(3) . . ?
C45 C46 H46 119.7 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C50 C53 H53 119.2 . . ?
C54 C53 C50 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C55 C52 H52 119.8 . . ?
C51 C52 C55 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C50 C51 C52 121.4(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
O10 C57 H57 117.2 . . ?
O10 C57 N1 125.5(4) . . ?
N1 C57 H57 117.2 . . ?
C57 N1 C58 119.9(4) . . ?
C57 N1 C59 120.8(4) . . ?
C58 N1 C59 119.1(4) . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 N2 C61 120.6(4) . . ?
C60 N2 C62 122.7(3) . . ?
C61 N2 C62 116.7(4) . . ?
O12 C60 N2 127.4(3) . . ?
O12 C60 H60 116.3 . . ?
N2 C60 H60 116.3 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
O4 C28 C27 C24 -167.2(3) . . . . ?
O4 C28 C27 C26 12.7(4) . . . . ?
O3 C28 C27 C24 12.6(4) . . . . ?
O3 C28 C27 C26 -167.5(3) . . . . ?
O8 C56 C55 C52 -8.3(4) . . . . ?
O8 C56 C55 C54 172.7(3) . . . . ?
O7 C56 C55 C52 169.7(3) . . . . ?
O7 C56 C55 C54 -9.3(5) . . . . ?
C56 C55 C52 C51 -179.4(3) . . . . ?
C56 C55 C54 C53 179.7(4) . . . . ?
C55 C52 C51 C50 -0.1(5) . . . . ?
Zn1 O7 C56 O8 -7.9(4) 4_575 . . . ?
Zn1 O7 C56 C55 174.2(2) 4_575 . . . ?
Zn1 O5 C29 O6 -76.5(4) . . . . ?
Zn1 O5 C29 C30 104.9(3) . . . . ?
Zn1 O1 C1 O2 19.4(4) . . . . ?
Zn1 O1 C1 C2 -158.44(18) . . . . ?
Zn2 O4 C28 O3 2.9(3) 4_475 . . . ?
Zn2 O4 C28 C27 -177.3(3) 4_475 . . . ?
Zn2 O3 C28 O4 -3.4(3) 4_475 . . . ?
Zn2 O3 C28 C27 176.8(2) 4_475 . . . ?
Zn2 O8 C56 O7 103.4(4) 4_575 . . . ?
Zn2 O8 C56 C55 -78.8(4) 4_575 . . . ?
Zn2 O6 C29 O5 -12.8(5) . . . . ?
Zn2 O6 C29 C30 165.8(2) . . . . ?
Zn2 O10 C57 N1 -177.4(2) . . . . ?
O5 C29 C30 C31 -13.7(4) . . . . ?
O5 C29 C30 C33 165.2(3) . . . . ?
O6 C29 C30 C31 167.6(3) . . . . ?
O6 C29 C30 C33 -13.5(4) . . . . ?
O10 C57 N1 C58 -0.4(5) . . . . ?
O10 C57 N1 C59 175.7(3) . . . . ?
C35 C36 C37 C42 -176.4(3) . . . . ?
C35 C36 C37 C38 3.3(4) . . . . ?
C43 C36 C37 C42 -0.4(4) . . . . ?
C43 C36 C37 C38 179.3(3) . . . . ?
C43 C48 C47 C46 -0.5(5) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C36 C35 C32 C31 177.3(3) . . . . ?
C36 C35 C34 C33 -176.9(3) . . . . ?
C36 C43 C48 C49 0.8(4) . . . . ?
C36 C43 C48 C47 -178.2(3) . . . . ?
C36 C43 C44 C45 178.1(3) . . . . ?
C36 C37 C42 C49 -0.9(4) . . . . ?
C36 C37 C42 C41 177.5(3) . . . . ?
C36 C37 C38 C39 -178.7(3) . . . . ?
C29 C30 C33 C34 -179.4(3) . . . . ?
C49 C48 C47 C46 -179.5(3) . . . . ?
C49 C42 C41 C40 179.8(3) . . . . ?
C49 C50 C53 C54 179.6(4) . . . . ?
C49 C50 C51 C52 -179.3(3) . . . . ?
C37 C42 C41 C40 1.4(4) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C31 C30 C33 C34 -0.5(5) . . . . ?
C30 C31 C32 C35 -0.8(5) . . . . ?
C30 C33 C34 C35 -0.3(5) . . . . ?
C15 C22 C25 C26 -178.6(3) . . . . ?
C15 C21 C20 C19 -176.2(3) . . . . ?
C48 C43 C36 C35 176.5(3) . . . . ?
C48 C43 C36 C37 0.5(4) . . . . ?
C48 C43 C44 C45 -2.4(4) . . . . ?
C48 C49 C42 C37 2.2(4) . . . . ?
C48 C49 C42 C41 -176.2(3) . . . . ?
C48 C49 C50 C53 -96.5(4) . . . . ?
C48 C49 C50 C51 83.1(4) . . . . ?
C48 C47 C46 C45 -1.2(5) . . . . ?
C16 C21 C20 C19 1.1(5) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C23 C24 C27 C28 -178.5(3) . . . . ?
C23 C24 C27 C26 1.6(4) . . . . ?
C23 C22 C25 C26 1.2(5) . . . . ?
C42 C49 C48 C43 -2.1(4) . . . . ?
C42 C49 C48 C47 176.9(3) . . . . ?
C42 C49 C50 C53 80.5(4) . . . . ?
C42 C49 C50 C51 -99.9(4) . . . . ?
C42 C37 C38 C39 1.1(5) . . . . ?
C42 C41 C40 C39 0.6(5) . . . . ?
C50 C49 C48 C43 174.9(3) . . . . ?
C50 C49 C48 C47 -6.1(4) . . . . ?
C50 C49 C42 C37 -174.8(3) . . . . ?
C50 C49 C42 C41 6.9(4) . . . . ?
C50 C53 C54 C55 -0.4(7) . . . . ?
C24 C23 C22 C15 178.5(3) . . . . ?
C24 C23 C22 C25 -1.3(5) . . . . ?
C22 C15 C21 C16 -175.6(3) . . . . ?
C22 C15 C21 C20 1.6(5) . . . . ?
C22 C15 C14 C9 175.1(3) . . . . ?
C22 C15 C14 C13 -6.1(5) . . . . ?
C22 C23 C24 C27 -0.1(5) . . . . ?
C22 C25 C26 C27 0.2(5) . . . . ?
C4 C2 C1 O2 179.2(3) . . . . ?
C4 C2 C1 O1 -2.9(4) . . . . ?
C4 C2 C3 C6 1.9(5) . . . . ?
C2 C4 C5 C7 -0.7(5) . . . . ?
C2 C3 C6 C7 -1.1(5) . . . . ?
C21 C15 C22 C23 94.2(4) . . . . ?
C21 C15 C22 C25 -86.0(4) . . . . ?
C21 C15 C14 C9 -0.1(5) . . . . ?
C21 C15 C14 C13 178.7(3) . . . . ?
C21 C16 C8 C9 -0.3(5) . . . . ?
C21 C16 C8 C7 -179.0(3) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C21 C20 C19 C18 -0.3(5) . . . . ?
C44 C43 C36 C35 -4.0(4) . . . . ?
C44 C43 C36 C37 180.0(3) . . . . ?
C44 C43 C48 C49 -178.8(3) . . . . ?
C44 C43 C48 C47 2.2(4) . . . . ?
C5 C7 C8 C9 -104.4(4) . . . . ?
C5 C7 C8 C16 74.4(4) . . . . ?
C5 C7 C6 C3 -0.5(5) . . . . ?
C5 C4 C2 C1 178.8(3) . . . . ?
C5 C4 C2 C3 -1.0(4) . . . . ?
C14 C9 C8 C16 -0.2(5) . . . . ?
C14 C9 C8 C7 178.5(3) . . . . ?
C14 C9 C10 C11 -0.6(5) . . . . ?
C14 C15 C22 C23 -81.1(4) . . . . ?
C14 C15 C22 C25 98.7(4) . . . . ?
C14 C15 C21 C16 -0.4(5) . . . . ?
C14 C15 C21 C20 176.9(3) . . . . ?
C14 C13 C12 C11 0.5(5) . . . . ?
C25 C26 C27 C28 178.4(3) . . . . ?
C25 C26 C27 C24 -1.7(5) . . . . ?
C8 C9 C14 C15 0.4(4) . . . . ?
C8 C9 C14 C13 -178.4(3) . . . . ?
C8 C9 C10 C11 179.4(3) . . . . ?
C8 C16 C21 C15 0.6(5) . . . . ?
C8 C16 C21 C20 -176.8(3) . . . . ?
C8 C16 C17 C18 175.5(3) . . . . ?
C8 C7 C5 C4 179.9(3) . . . . ?
C8 C7 C6 C3 -179.0(3) . . . . ?
C32 C35 C36 C43 111.7(3) . . . . ?
C32 C35 C36 C37 -72.2(4) . . . . ?
C32 C35 C34 C33 0.5(5) . . . . ?
C32 C31 C30 C29 179.9(3) . . . . ?
C32 C31 C30 C33 1.0(5) . . . . ?
C17 C16 C21 C15 176.6(3) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C17 C16 C8 C9 -176.1(3) . . . . ?
C17 C16 C8 C7 5.2(5) . . . . ?
C1 C2 C3 C6 -177.9(3) . . . . ?
C3 C2 C1 O2 -1.0(4) . . . . ?
C3 C2 C1 O1 176.9(3) . . . . ?
C38 C37 C42 C49 179.4(3) . . . . ?
C38 C37 C42 C41 -2.2(4) . . . . ?
C6 C7 C5 C4 1.4(5) . . . . ?
C6 C7 C8 C9 74.0(4) . . . . ?
C6 C7 C8 C16 -107.3(4) . . . . ?
C41 C40 C39 C38 -1.9(5) . . . . ?
C20 C19 C18 C17 -0.9(6) . . . . ?
C47 C46 C45 C44 1.1(5) . . . . ?
C34 C35 C36 C43 -71.0(4) . . . . ?
C34 C35 C36 C37 105.1(3) . . . . ?
C34 C35 C32 C31 0.0(5) . . . . ?
C10 C9 C14 C15 -179.5(3) . . . . ?
C10 C9 C14 C13 1.6(4) . . . . ?
C10 C9 C8 C16 179.7(3) . . . . ?
C10 C9 C8 C7 -1.5(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C12 C13 C14 C9 -1.6(5) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
C53 C50 C51 C52 0.3(5) . . . . ?
C52 C55 C54 C53 0.6(6) . . . . ?
C51 C50 C53 C54 0.0(6) . . . . ?
C54 C55 C52 C51 -0.3(5) . . . . ?
C61 N2 C60 O12 1.4(7) . . . . ?
C62 N2 C60 O12 -180.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2117161'
loop_
_audit_author_name
_audit_author_address
hpuhhigh
;Cambridge Crystallographic Data centre
China
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H43 N O11 Zn2, C3 H7 N O'
_chemical_formula_sum            'C62 H50 N2 O12 Zn2'
_chemical_formula_weight         1145.78
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.8555(3)
_cell_length_b                   11.5530(3)
_cell_length_c                   32.4314(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.6700(10)
_cell_angle_gamma                90
_cell_volume                     5180.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8996
_reflns_number_total             11806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11806
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+7.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Zn1-H12A \\sim Zn1-H12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O12(H12A,H12B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C26(H26), C42(H42), C44(H44), C46(H46), C54(H54),
 C58(H58), C60(H60), C31(H31), C2(H2), C33(H33), C9(H9), C37(H37), C19(H19),
 C39(H39), C5(H5), C41(H41), C21(H21), C43(H43), C11(H11), C45(H45), C23(H23),
 C47(H47), C3(H3), C49(H49), C25(H25), C51(H51), C13(H13), C53(H53), C27(H27),
 C55(H55), C7(H7), C57(H57)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C), C61(H61A,H61B,
 H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.09216(2) -0.11772(3) 0.24205(2) 0.02102(8) Uani 1 1 d D . . . .
Zn2 Zn 0.39448(2) 0.62614(3) 0.77519(2) 0.01974(8) Uani 1 1 d . . . . .
O1 O 0.22506(14) 0.62460(16) 0.71383(5) 0.0243(4) Uani 1 1 d . . . . .
O4 O 0.37688(15) 0.56114(18) 0.72044(6) 0.0291(5) Uani 1 1 d . . . . .
O6 O 0.49731(15) 0.56624(17) 0.81299(6) 0.0278(4) Uani 1 1 d . . . . .
O8 O 0.14426(15) -0.03652(18) 0.29287(6) 0.0294(5) Uani 1 1 d . . . . .
O10 O 0.28361(14) -0.12792(17) 0.30911(5) 0.0254(4) Uani 1 1 d . . . . .
O12 O 0.10095(15) -0.28930(17) 0.25227(6) 0.0289(5) Uani 1 1 d G . . . .
H12A H 0.056175 -0.325317 0.263608 0.043 Uiso 1 1 d DG U . . .
H12B H 0.152845 -0.320775 0.262106 0.043 Uiso 1 1 d DG U . . .
O3 O 0.26107(16) 0.92266(18) 0.77848(7) 0.0376(5) Uani 1 1 d . . . . .
O7 O 1.01167(15) -0.10593(18) 1.18659(6) 0.0309(5) Uani 1 1 d . . . . .
O2 O -0.04269(15) -0.12943(19) 0.27337(6) 0.0322(5) Uani 1 1 d . . . . .
O9 O 0.42322(15) 0.79446(16) 0.77257(6) 0.0298(5) Uani 1 1 d . . . . .
H9A H 0.443295 0.810725 0.748992 0.045 Uiso 1 1 d R U . . .
H9B H 0.370910 0.832836 0.773649 0.045 Uiso 1 1 d R U . . .
O5 O 0.48019(16) 0.38661(18) 0.78874(6) 0.0316(5) Uani 1 1 d . . . . .
O11 O 1.03285(16) 0.06431(19) 1.21591(6) 0.0340(5) Uani 1 1 d . . . . .
C1 C 0.5100(2) 0.4563(2) 0.81544(8) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.8549(2) 0.1590(2) 1.07938(8) 0.0209(6) Uani 1 1 d . . . . .
C6 C 0.8064(2) 0.2095(2) 1.04112(8) 0.0203(5) Uani 1 1 d . . . . .
C8 C 0.7111(2) 0.2505(2) 1.04174(8) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.7081(2) 0.2881(2) 0.96693(8) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.5633(2) 0.4135(2) 0.85448(8) 0.0205(5) Uani 1 1 d . . . . .
C14 C 0.8027(2) 0.2463(2) 0.96641(8) 0.0199(5) Uani 1 1 d . . . . .
C16 C 0.8493(2) 0.0401(2) 1.08613(8) 0.0250(6) Uani 1 1 d . . . . .
H16 H 0.814037 -0.006097 1.067107 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2003(2) 0.5181(2) 0.63514(8) 0.0220(6) Uani 1 1 d . . . . .
H18 H 0.151884 0.568182 0.642639 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1995(2) 0.2174(2) 0.54308(8) 0.0237(6) Uani 1 1 d . . . . .
C22 C 0.2254(2) 0.0059(2) 0.35687(8) 0.0190(5) Uani 1 1 d . . . . .
C24 C 0.6610(2) 0.2908(2) 1.00415(8) 0.0209(6) Uani 1 1 d . . . . .
C26 C 0.3122(2) 0.0065(2) 0.38050(8) 0.0223(6) Uani 1 1 d . . . . .
H26 H 0.365343 -0.032253 0.371128 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8537(2) 0.2075(2) 1.00404(8) 0.0197(5) Uani 1 1 d . . . . .
C30 C 0.9485(2) 0.0578(3) 1.14944(8) 0.0235(6) Uani 1 1 d . . . . .
N1 N -0.1540(2) -0.0388(3) 0.31085(8) 0.0444(7) Uani 1 1 d . . . . .
C32 C 0.2524(2) 0.3203(2) 0.54587(8) 0.0237(6) Uani 1 1 d . . . . .
C34 C 0.2994(2) 0.2922(2) 0.47455(8) 0.0228(6) Uani 1 1 d . . . . .
C36 C 0.2934(2) 0.5671(2) 0.70153(8) 0.0220(6) Uani 1 1 d . . . . .
C38 C 0.2478(2) 0.1884(2) 0.47207(8) 0.0218(6) Uani 1 1 d . . . . .
C40 C 0.6572(2) 0.3311(2) 0.92796(8) 0.0216(6) Uani 1 1 d . . . . .
C42 C 0.5983(2) 0.4902(2) 0.88479(8) 0.0236(6) Uani 1 1 d . . . . .
H42 H 0.590789 0.569429 0.880762 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6447(2) 0.4488(2) 0.92127(8) 0.0248(6) Uani 1 1 d . . . . .
H44 H 0.667536 0.501032 0.941431 0.030 Uiso 1 1 calc R U . . .
C46 C 0.3206(2) 0.0644(2) 0.41801(8) 0.0238(6) Uani 1 1 d . . . . .
H46 H 0.379500 0.064927 0.433465 0.029 Uiso 1 1 calc R U . . .
C48 C 0.1972(2) 0.1495(2) 0.50573(8) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.2942(2) 1.1062(2) 0.79923(10) 0.0446(7) Uani 1 1 d . . . . .
C50 C 0.2413(2) 0.1217(2) 0.43262(8) 0.0216(5) Uani 1 1 d . . . . .
C52 C 0.2821(2) 0.5027(2) 0.66138(8) 0.0220(6) Uani 1 1 d . . . . .
C54 C 0.9507(2) 0.1679(2) 1.00249(9) 0.0265(6) Uani 1 1 d . . . . .
H54 H 0.984118 0.143355 1.026694 0.032 Uiso 1 1 calc R U . . .
C56 C 0.3006(2) 0.3606(2) 0.51186(8) 0.0230(6) Uani 1 1 d . . . . .
C58 C 0.1898(2) 0.4594(2) 0.59767(8) 0.0238(6) Uani 1 1 d . . . . .
H58 H 0.134172 0.470049 0.580489 0.029 Uiso 1 1 calc R U . . .
C60 C 0.2363(2) 1.0219(3) 0.78739(9) 0.0301(7) Uani 1 1 d . . . . .
H60 H 0.170388 1.037928 0.785484 0.036 Uiso 1 1 calc R U . . .
C62 C 0.2172(2) -0.0571(2) 0.31628(8) 0.0208(6) Uani 1 1 d . . . . .
C31 C 0.1461(2) 0.0635(2) 0.37114(8) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.087692 0.063836 0.355353 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8535(2) 0.2415(2) 0.92936(8) 0.0228(6) Uani 1 1 d . . . . .
H2 H 0.822487 0.266604 0.904684 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9061(2) 0.2268(2) 1.10875(8) 0.0262(6) Uani 1 1 d . . . . .
H33 H 0.909401 0.306440 1.105013 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0009(2) 0.0029(3) 1.18626(9) 0.0279(6) Uani 1 1 d . . . . .
C35 C 0.2611(2) 0.3858(2) 0.58579(8) 0.0256(6) Uani 1 1 d . . . . .
C9 C 0.9523(2) 0.1767(3) 1.14354(9) 0.0284(6) Uani 1 1 d . . . . .
H9 H 0.985957 0.222983 1.163007 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5621(2) 0.3249(2) 1.00574(9) 0.0269(6) Uani 1 1 d . . . . .
H37 H 0.528619 0.351140 0.981799 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9957(2) 0.1652(3) 0.96627(9) 0.0292(6) Uani 1 1 d . . . . .
H19 H 1.059316 0.139606 0.965932 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5778(2) 0.2958(2) 0.86064(9) 0.0267(6) Uani 1 1 d . . . . .
H39 H 0.556508 0.243742 0.840153 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9451(2) 0.2015(2) 0.92924(9) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.975245 0.197719 0.904480 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8955(2) -0.0102(2) 1.12078(8) 0.0259(6) Uani 1 1 d . . . . .
H41 H 0.891021 -0.089634 1.124899 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1439(2) 0.0436(2) 0.50466(9) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.144203 -0.002880 0.481263 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1537(2) 0.1202(3) 0.40864(8) 0.0274(6) Uani 1 1 d . . . . .
H43 H 0.100077 0.157842 0.418079 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3510(2) 0.3359(3) 0.44088(9) 0.0300(7) Uani 1 1 d . . . . .
H11 H 0.351826 0.292762 0.416688 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3500(2) 0.4693(2) 0.51240(9) 0.0293(7) Uani 1 1 d . . . . .
H45 H 0.349761 0.515554 0.535856 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5161(2) 0.3197(3) 1.04135(9) 0.0295(7) Uani 1 1 d . . . . .
H23 H 0.451365 0.341001 1.041458 0.035 Uiso 1 1 calc R U . . .
C47 C -0.0712(2) -0.0437(3) 0.29240(9) 0.0334(7) Uani 1 1 d . . . . .
H47 H -0.031746 0.021477 0.293821 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6595(2) 0.2490(2) 1.07859(8) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.691033 0.224512 1.103237 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6236(2) 0.2549(2) 0.89696(9) 0.0277(6) Uani 1 1 d . . . . .
H49 H 0.632094 0.175653 0.900708 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1450(2) 0.1766(3) 0.57620(9) 0.0303(7) Uani 1 1 d . . . . .
H25 H 0.145201 0.219337 0.600494 0.036 Uiso 1 1 calc R U . . .
C51 C 0.0931(2) 0.0090(3) 0.53674(9) 0.0305(7) Uani 1 1 d . . . . .
H51 H 0.058072 -0.059726 0.534918 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3975(2) 0.5067(3) 0.47942(10) 0.0323(7) Uani 1 1 d . . . . .
H13 H 0.429304 0.577639 0.480604 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5661(2) 0.2822(2) 1.07832(9) 0.0281(6) Uani 1 1 d . . . . .
H53 H 0.534255 0.280453 1.102707 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3542(2) 0.4285(3) 0.64968(10) 0.0386(8) Uani 1 1 d . . . . .
H27 H 0.409694 0.417642 0.666950 0.046 Uiso 1 1 calc R U . . .
C55 C 0.0931(2) 0.0770(3) 0.57302(10) 0.0341(7) Uani 1 1 d . . . . .
H55 H 0.057310 0.053309 0.594815 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3984(2) 0.4381(3) 0.44344(10) 0.0352(7) Uani 1 1 d . . . . .
H7 H 0.432020 0.463556 0.421240 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3435(3) 0.3705(3) 0.61218(10) 0.0444(9) Uani 1 1 d . . . . .
H57 H 0.392051 0.320752 0.604546 0.053 Uiso 1 1 calc R U . . .
C29 C -0.2202(3) -0.1357(4) 0.31009(12) 0.0616(12) Uani 1 1 d . . . . .
H29A H -0.277625 -0.116492 0.293351 0.092 Uiso 1 1 calc R U . . .
H29B H -0.236953 -0.152648 0.337707 0.092 Uiso 1 1 calc R U . . .
H29C H -0.189940 -0.202115 0.298690 0.092 Uiso 1 1 calc R U . . .
C59 C 0.2578(3) 1.2206(3) 0.80865(15) 0.0664(13) Uani 1 1 d . . . . .
H59A H 0.283531 1.276453 0.790389 0.100 Uiso 1 1 calc R U . . .
H59B H 0.277269 1.240218 0.836724 0.100 Uiso 1 1 calc R U . . .
H59C H 0.188462 1.220647 0.805066 0.100 Uiso 1 1 calc R U . . .
C15 C -0.1849(3) 0.0695(4) 0.32926(12) 0.0619(12) Uani 1 1 d . . . . .
H15A H -0.134256 0.125952 0.328167 0.093 Uiso 1 1 calc R U . . .
H15B H -0.198509 0.056156 0.357522 0.093 Uiso 1 1 calc R U . . .
H15C H -0.242039 0.097433 0.314190 0.093 Uiso 1 1 calc R U . . .
C61 C 0.3975(4) 1.0908(5) 0.80180(18) 0.0942(17) Uani 1 1 d . U . . .
H61A H 0.417322 1.053859 0.827464 0.141 Uiso 1 1 calc R U . . .
H61B H 0.428481 1.164931 0.800413 0.141 Uiso 1 1 calc R U . . .
H61C H 0.415580 1.043464 0.779226 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1097(19) 4_565 ?
Zn1 O8 1.9914(18) . ?
Zn1 O12 2.012(2) . ?
Zn1 O7 2.059(2) 1_454 ?
Zn1 O2 2.187(2) . ?
Zn1 O11 2.393(2) 1_454 ?
Zn1 C17 2.553(3) 1_454 ?
Zn2 O4 1.9290(19) . ?
Zn2 O6 1.9463(19) . ?
Zn2 O10 1.9461(19) 4_566 ?
Zn2 O9 1.9878(19) . ?
O1 C36 1.243(3) . ?
O4 C36 1.275(3) . ?
O6 C1 1.284(3) . ?
O8 C62 1.248(3) . ?
O10 C62 1.264(3) . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8496 . ?
O3 C60 1.237(4) . ?
O7 C17 1.266(4) . ?
O2 C47 1.244(4) . ?
O9 H9A 0.8513 . ?
O9 H9B 0.8523 . ?
O5 C1 1.234(3) . ?
O11 C17 1.253(4) . ?
C1 C12 1.508(3) . ?
C4 C6 1.492(3) . ?
C4 C16 1.394(4) . ?
C4 C33 1.392(4) . ?
C6 C8 1.405(4) . ?
C6 C28 1.406(4) . ?
C8 C24 1.440(4) . ?
C8 C3 1.431(4) . ?
C10 C14 1.399(4) . ?
C10 C24 1.408(4) . ?
C10 C40 1.492(3) . ?
C12 C42 1.387(4) . ?
C12 C39 1.388(4) . ?
C14 C28 1.441(3) . ?
C14 C2 1.431(4) . ?
C16 H16 0.9300 . ?
C16 C41 1.385(4) . ?
C18 H18 0.9300 . ?
C18 C52 1.385(4) . ?
C18 C58 1.391(4) . ?
C20 C32 1.396(4) . ?
C20 C48 1.442(4) . ?
C20 C25 1.432(4) . ?
C22 C26 1.384(4) . ?
C22 C62 1.502(3) . ?
C22 C31 1.389(4) . ?
C24 C37 1.430(4) . ?
C26 H26 0.9300 . ?
C26 C46 1.386(4) . ?
C28 C54 1.424(4) . ?
C30 C17 1.499(4) . ?
C30 C9 1.388(4) . ?
C30 C41 1.391(4) . ?
N1 C47 1.329(4) . ?
N1 C29 1.446(5) . ?
N1 C15 1.462(5) . ?
C32 C56 1.405(4) . ?
C32 C35 1.498(4) . ?
C34 C38 1.396(4) . ?
C34 C56 1.444(4) . ?
C34 C11 1.434(4) . ?
C36 C52 1.499(3) . ?
C38 C48 1.408(4) . ?
C38 C50 1.492(3) . ?
C40 C44 1.387(4) . ?
C40 C49 1.393(4) . ?
C42 H42 0.9300 . ?
C42 C44 1.394(4) . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C46 C50 1.392(4) . ?
C48 C21 1.428(4) . ?
N2 C60 1.304(4) . ?
N2 C59 1.454(4) . ?
N2 C61 1.439(6) . ?
C50 C43 1.398(4) . ?
C52 C27 1.388(4) . ?
C54 H54 0.9300 . ?
C54 C19 1.365(4) . ?
C56 C45 1.430(4) . ?
C58 H58 0.9300 . ?
C58 C35 1.377(4) . ?
C60 H60 0.9300 . ?
C31 H31 0.9300 . ?
C31 C43 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C5 1.351(4) . ?
C33 H33 0.9300 . ?
C33 C9 1.387(4) . ?
C35 C57 1.394(4) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C37 C23 1.356(4) . ?
C19 H19 0.9300 . ?
C19 C5 1.415(4) . ?
C39 H39 0.9300 . ?
C39 C49 1.385(4) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C21 C51 1.354(4) . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C11 C7 1.351(4) . ?
C45 H45 0.9300 . ?
C45 C13 1.361(4) . ?
C23 H23 0.9300 . ?
C23 C53 1.414(4) . ?
C47 H47 0.9300 . ?
C3 H3 0.9300 . ?
C3 C53 1.350(4) . ?
C49 H49 0.9300 . ?
C25 H25 0.9300 . ?
C25 C55 1.357(4) . ?
C51 H51 0.9300 . ?
C51 C55 1.415(4) . ?
C13 H13 0.9300 . ?
C13 C7 1.412(4) . ?
C53 H53 0.9300 . ?
C27 H27 0.9300 . ?
C27 C57 1.388(4) . ?
C55 H55 0.9300 . ?
C7 H7 0.9300 . ?
C57 H57 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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 173.96(8) 4_565 . ?
O1 Zn1 O11 99.72(7) 4_565 1_454 ?
O1 Zn1 C17 96.87(8) 4_565 1_454 ?
O8 Zn1 O1 95.55(8) . 4_565 ?
O8 Zn1 O12 108.23(9) . . ?
O8 Zn1 O7 147.05(8) . 1_454 ?
O8 Zn1 O2 85.41(8) . . ?
O8 Zn1 O11 88.70(8) . 1_454 ?
O8 Zn1 C17 117.79(9) . 1_454 ?
O12 Zn1 O1 89.37(8) . 4_565 ?
O12 Zn1 O7 103.45(9) . 1_454 ?
O12 Zn1 O2 84.67(8) . . ?
O12 Zn1 O11 160.02(8) . 1_454 ?
O12 Zn1 C17 132.54(10) . 1_454 ?
O7 Zn1 O1 93.58(8) 1_454 4_565 ?
O7 Zn1 O2 88.78(8) 1_454 . ?
O7 Zn1 O11 58.53(7) 1_454 1_454 ?
O7 Zn1 C17 29.44(9) 1_454 1_454 ?
O2 Zn1 O11 86.25(8) . 1_454 ?
O2 Zn1 C17 87.92(8) . 1_454 ?
O11 Zn1 C17 29.12(8) 1_454 1_454 ?
O4 Zn2 O6 119.07(9) . . ?
O4 Zn2 O10 117.81(9) . 4_566 ?
O4 Zn2 O9 110.82(9) . . ?
O6 Zn2 O9 103.54(9) . . ?
O10 Zn2 O6 102.72(8) 4_566 . ?
O10 Zn2 O9 100.45(8) 4_566 . ?
C36 O1 Zn1 145.41(19) . 4_566 ?
C36 O4 Zn2 118.61(18) . . ?
C1 O6 Zn2 118.87(17) . . ?
C62 O8 Zn1 130.57(18) . . ?
C62 O10 Zn2 135.04(18) . 4_565 ?
Zn1 O12 H12A 121.0 . . ?
Zn1 O12 H12B 121.6 . . ?
H12A O12 H12B 104.6 . . ?
C17 O7 Zn1 97.47(18) . 1_656 ?
C47 O2 Zn1 119.3(2) . . ?
Zn2 O9 H9A 109.4 . . ?
Zn2 O9 H9B 109.5 . . ?
H9A O9 H9B 104.5 . . ?
C17 O11 Zn1 82.56(17) . 1_656 ?
O6 C1 C12 115.7(2) . . ?
O5 C1 O6 124.3(2) . . ?
O5 C1 C12 119.9(2) . . ?
C16 C4 C6 119.3(2) . . ?
C33 C4 C6 122.1(2) . . ?
C33 C4 C16 118.6(2) . . ?
C8 C6 C4 119.6(2) . . ?
C8 C6 C28 120.5(2) . . ?
C28 C6 C4 119.7(2) . . ?
C6 C8 C24 119.9(2) . . ?
C6 C8 C3 121.9(2) . . ?
C3 C8 C24 118.2(2) . . ?
C14 C10 C24 120.3(2) . . ?
C14 C10 C40 119.8(2) . . ?
C24 C10 C40 119.9(2) . . ?
C42 C12 C1 121.1(2) . . ?
C42 C12 C39 118.9(2) . . ?
C39 C12 C1 120.1(2) . . ?
C10 C14 C28 120.4(2) . . ?
C10 C14 C2 122.3(2) . . ?
C2 C14 C28 117.3(2) . . ?
C4 C16 H16 119.6 . . ?
C41 C16 C4 120.9(3) . . ?
C41 C16 H16 119.6 . . ?
C52 C18 H18 119.7 . . ?
C52 C18 C58 120.7(3) . . ?
C58 C18 H18 119.7 . . ?
C32 C20 C48 120.1(3) . . ?
C32 C20 C25 122.1(3) . . ?
C25 C20 C48 117.8(3) . . ?
C26 C22 C62 120.1(2) . . ?
C26 C22 C31 119.4(2) . . ?
C31 C22 C62 120.5(2) . . ?
C10 C24 C8 119.6(2) . . ?
C10 C24 C37 122.3(2) . . ?
C37 C24 C8 117.9(2) . . ?
C22 C26 H26 119.7 . . ?
C22 C26 C46 120.7(3) . . ?
C46 C26 H26 119.7 . . ?
C6 C28 C14 119.3(2) . . ?
C6 C28 C54 121.9(2) . . ?
C54 C28 C14 118.8(2) . . ?
C9 C30 C17 120.6(3) . . ?
C9 C30 C41 119.4(2) . . ?
C41 C30 C17 120.1(3) . . ?
C47 N1 C29 121.6(3) . . ?
C47 N1 C15 120.2(3) . . ?
C29 N1 C15 117.9(3) . . ?
C20 C32 C56 120.3(2) . . ?
C20 C32 C35 119.9(3) . . ?
C56 C32 C35 119.7(3) . . ?
C38 C34 C56 119.8(3) . . ?
C38 C34 C11 122.4(3) . . ?
C11 C34 C56 117.8(3) . . ?
O1 C36 O4 124.1(2) . . ?
O1 C36 C52 120.3(2) . . ?
O4 C36 C52 115.6(2) . . ?
C34 C38 C48 120.5(2) . . ?
C34 C38 C50 119.8(2) . . ?
C48 C38 C50 119.6(2) . . ?
C44 C40 C10 120.4(2) . . ?
C44 C40 C49 118.3(2) . . ?
C49 C40 C10 121.3(2) . . ?
C12 C42 H42 119.9 . . ?
C12 C42 C44 120.3(2) . . ?
C44 C42 H42 119.9 . . ?
C40 C44 C42 121.0(3) . . ?
C40 C44 H44 119.5 . . ?
C42 C44 H44 119.5 . . ?
C26 C46 H46 119.9 . . ?
C26 C46 C50 120.2(3) . . ?
C50 C46 H46 119.9 . . ?
C38 C48 C20 119.5(2) . . ?
C38 C48 C21 122.5(2) . . ?
C21 C48 C20 118.1(3) . . ?
C60 N2 C59 121.7(3) . . ?
C60 N2 C61 121.1(3) . . ?
C61 N2 C59 117.2(3) . . ?
C46 C50 C38 122.1(2) . . ?
C46 C50 C43 118.7(2) . . ?
C43 C50 C38 119.1(2) . . ?
C18 C52 C36 120.4(2) . . ?
C18 C52 C27 119.1(2) . . ?
C27 C52 C36 120.5(3) . . ?
C28 C54 H54 119.3 . . ?
C19 C54 C28 121.5(3) . . ?
C19 C54 H54 119.3 . . ?
C32 C56 C34 119.7(3) . . ?
C32 C56 C45 122.2(3) . . ?
C45 C56 C34 118.1(3) . . ?
C18 C58 H58 119.7 . . ?
C35 C58 C18 120.6(3) . . ?
C35 C58 H58 119.7 . . ?
O3 C60 N2 125.9(3) . . ?
O3 C60 H60 117.0 . . ?
N2 C60 H60 117.0 . . ?
O8 C62 O10 125.6(2) . . ?
O8 C62 C22 117.0(2) . . ?
O10 C62 C22 117.4(2) . . ?
C22 C31 H31 119.9 . . ?
C43 C31 C22 120.3(3) . . ?
C43 C31 H31 119.9 . . ?
C14 C2 H2 119.1 . . ?
C5 C2 C14 121.8(3) . . ?
C5 C2 H2 119.1 . . ?
C4 C33 H33 119.7 . . ?
C9 C33 C4 120.7(3) . . ?
C9 C33 H33 119.7 . . ?
O7 C17 Zn1 53.09(14) . 1_656 ?
O7 C17 C30 118.6(3) . . ?
O11 C17 Zn1 68.33(15) . 1_656 ?
O11 C17 O7 121.4(3) . . ?
O11 C17 C30 120.1(3) . . ?
C30 C17 Zn1 171.3(2) . 1_656 ?
C58 C35 C32 122.3(3) . . ?
C58 C35 C57 118.7(3) . . ?
C57 C35 C32 118.9(3) . . ?
C30 C9 H9 119.8 . . ?
C33 C9 C30 120.3(3) . . ?
C33 C9 H9 119.8 . . ?
C24 C37 H37 119.2 . . ?
C23 C37 C24 121.5(3) . . ?
C23 C37 H37 119.2 . . ?
C54 C19 H19 120.2 . . ?
C54 C19 C5 119.6(3) . . ?
C5 C19 H19 120.2 . . ?
C12 C39 H39 119.6 . . ?
C49 C39 C12 120.7(3) . . ?
C49 C39 H39 119.6 . . ?
C2 C5 C19 120.9(3) . . ?
C2 C5 H5 119.5 . . ?
C19 C5 H5 119.5 . . ?
C16 C41 C30 120.1(3) . . ?
C16 C41 H41 119.9 . . ?
C30 C41 H41 119.9 . . ?
C48 C21 H21 119.1 . . ?
C51 C21 C48 121.9(3) . . ?
C51 C21 H21 119.1 . . ?
C50 C43 H43 119.6 . . ?
C31 C43 C50 120.7(3) . . ?
C31 C43 H43 119.6 . . ?
C34 C11 H11 119.2 . . ?
C7 C11 C34 121.6(3) . . ?
C7 C11 H11 119.2 . . ?
C56 C45 H45 119.2 . . ?
C13 C45 C56 121.6(3) . . ?
C13 C45 H45 119.2 . . ?
C37 C23 H23 119.9 . . ?
C37 C23 C53 120.3(3) . . ?
C53 C23 H23 119.9 . . ?
O2 C47 N1 124.6(3) . . ?
O2 C47 H47 117.7 . . ?
N1 C47 H47 117.7 . . ?
C8 C3 H3 119.3 . . ?
C53 C3 C8 121.4(3) . . ?
C53 C3 H3 119.3 . . ?
C40 C49 H49 119.6 . . ?
C39 C49 C40 120.8(3) . . ?
C39 C49 H49 119.6 . . ?
C20 C25 H25 119.2 . . ?
C55 C25 C20 121.7(3) . . ?
C55 C25 H25 119.2 . . ?
C21 C51 H51 119.9 . . ?
C21 C51 C55 120.2(3) . . ?
C55 C51 H51 119.9 . . ?
C45 C13 H13 120.0 . . ?
C45 C13 C7 120.1(3) . . ?
C7 C13 H13 120.0 . . ?
C23 C53 H53 119.7 . . ?
C3 C53 C23 120.7(3) . . ?
C3 C53 H53 119.7 . . ?
C52 C27 H27 120.0 . . ?
C52 C27 C57 120.0(3) . . ?
C57 C27 H27 120.0 . . ?
C25 C55 C51 120.4(3) . . ?
C25 C55 H55 119.8 . . ?
C51 C55 H55 119.8 . . ?
C11 C7 C13 120.8(3) . . ?
C11 C7 H7 119.6 . . ?
C13 C7 H7 119.6 . . ?
C35 C57 H57 119.5 . . ?
C27 C57 C35 120.9(3) . . ?
C27 C57 H57 119.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C59 H59A 109.5 . . ?
N2 C59 H59B 109.5 . . ?
N2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C36 O4 -104.5(4) 4_566 . . . ?
Zn1 O1 C36 C52 77.9(4) 4_566 . . . ?
Zn1 O8 C62 O10 10.8(4) . . . . ?
Zn1 O8 C62 C22 -167.79(18) . . . . ?
Zn1 O7 C17 O11 -3.0(3) 1_656 . . . ?
Zn1 O7 C17 C30 177.1(2) 1_656 . . . ?
Zn1 O2 C47 N1 176.6(2) . . . . ?
Zn1 O11 C17 O7 2.6(3) 1_656 . . . ?
Zn1 O11 C17 C30 -177.5(3) 1_656 . . . ?
Zn2 O4 C36 O1 9.2(4) . . . . ?
Zn2 O4 C36 C52 -173.02(17) . . . . ?
Zn2 O6 C1 O5 19.8(4) . . . . ?
Zn2 O6 C1 C12 -158.78(18) . . . . ?
Zn2 O10 C62 O8 77.9(4) 4_565 . . . ?
Zn2 O10 C62 C22 -103.5(3) 4_565 . . . ?
O1 C36 C52 C18 8.2(4) . . . . ?
O1 C36 C52 C27 -172.9(3) . . . . ?
O4 C36 C52 C18 -169.6(3) . . . . ?
O4 C36 C52 C27 9.2(4) . . . . ?
O6 C1 C12 C42 -1.9(4) . . . . ?
O6 C1 C12 C39 177.8(3) . . . . ?
O5 C1 C12 C42 179.5(3) . . . . ?
O5 C1 C12 C39 -0.8(4) . . . . ?
C1 C12 C42 C44 177.9(3) . . . . ?
C1 C12 C39 C49 -177.7(3) . . . . ?
C4 C6 C8 C24 -175.0(2) . . . . ?
C4 C6 C8 C3 2.2(4) . . . . ?
C4 C6 C28 C14 174.0(2) . . . . ?
C4 C6 C28 C54 -5.8(4) . . . . ?
C4 C16 C41 C30 -0.1(5) . . . . ?
C4 C33 C9 C30 0.4(5) . . . . ?
C6 C4 C16 C41 178.3(3) . . . . ?
C6 C4 C33 C9 -178.5(3) . . . . ?
C6 C8 C24 C10 0.3(4) . . . . ?
C6 C8 C24 C37 176.1(2) . . . . ?
C6 C8 C3 C53 -176.1(3) . . . . ?
C6 C28 C54 C19 179.4(3) . . . . ?
C8 C6 C28 C14 -1.0(4) . . . . ?
C8 C6 C28 C54 179.2(3) . . . . ?
C8 C24 C37 C23 0.0(4) . . . . ?
C8 C3 C53 C23 0.1(4) . . . . ?
C10 C14 C28 C6 1.5(4) . . . . ?
C10 C14 C28 C54 -178.6(3) . . . . ?
C10 C14 C2 C5 179.6(3) . . . . ?
C10 C24 C37 C23 175.6(3) . . . . ?
C10 C40 C44 C42 179.2(3) . . . . ?
C10 C40 C49 C39 -179.0(3) . . . . ?
C12 C42 C44 C40 0.3(5) . . . . ?
C12 C39 C49 C40 -0.7(5) . . . . ?
C14 C10 C24 C8 0.2(4) . . . . ?
C14 C10 C24 C37 -175.4(3) . . . . ?
C14 C10 C40 C44 -105.0(3) . . . . ?
C14 C10 C40 C49 73.1(4) . . . . ?
C14 C28 C54 C19 -0.5(4) . . . . ?
C14 C2 C5 C19 -1.6(4) . . . . ?
C16 C4 C6 C8 92.0(3) . . . . ?
C16 C4 C6 C28 -83.1(3) . . . . ?
C16 C4 C33 C9 1.4(4) . . . . ?
C18 C52 C27 C57 -0.3(5) . . . . ?
C18 C58 C35 C32 179.5(3) . . . . ?
C18 C58 C35 C57 0.5(5) . . . . ?
C20 C32 C56 C34 -3.1(4) . . . . ?
C20 C32 C56 C45 175.7(3) . . . . ?
C20 C32 C35 C58 -81.7(4) . . . . ?
C20 C32 C35 C57 97.3(4) . . . . ?
C20 C48 C21 C51 3.0(4) . . . . ?
C20 C25 C55 C51 1.3(5) . . . . ?
C22 C26 C46 C50 0.7(4) . . . . ?
C22 C31 C43 C50 0.7(4) . . . . ?
C24 C8 C3 C53 1.1(4) . . . . ?
C24 C10 C14 C28 -1.1(4) . . . . ?
C24 C10 C14 C2 179.8(2) . . . . ?
C24 C10 C40 C44 74.5(4) . . . . ?
C24 C10 C40 C49 -107.4(3) . . . . ?
C24 C37 C23 C53 1.2(5) . . . . ?
C26 C22 C62 O8 -166.5(3) . . . . ?
C26 C22 C62 O10 14.8(4) . . . . ?
C26 C22 C31 C43 -0.4(4) . . . . ?
C26 C46 C50 C38 -177.9(3) . . . . ?
C26 C46 C50 C43 -0.4(4) . . . . ?
C28 C6 C8 C24 0.0(4) . . . . ?
C28 C6 C8 C3 177.2(3) . . . . ?
C28 C14 C2 C5 0.6(4) . . . . ?
C28 C54 C19 C5 -0.5(4) . . . . ?
C32 C20 C48 C38 -0.5(4) . . . . ?
C32 C20 C48 C21 178.6(3) . . . . ?
C32 C20 C25 C55 179.3(3) . . . . ?
C32 C56 C45 C13 179.2(3) . . . . ?
C32 C35 C57 C27 -179.3(3) . . . . ?
C34 C38 C48 C20 -0.5(4) . . . . ?
C34 C38 C48 C21 -179.6(3) . . . . ?
C34 C38 C50 C46 70.2(4) . . . . ?
C34 C38 C50 C43 -107.2(3) . . . . ?
C34 C56 C45 C13 -2.0(4) . . . . ?
C34 C11 C7 C13 -1.0(5) . . . . ?
C36 C52 C27 C57 -179.1(3) . . . . ?
C38 C34 C56 C32 2.0(4) . . . . ?
C38 C34 C56 C45 -176.8(3) . . . . ?
C38 C34 C11 C7 178.2(3) . . . . ?
C38 C48 C21 C51 -177.9(3) . . . . ?
C38 C50 C43 C31 177.2(3) . . . . ?
C40 C10 C14 C28 178.3(2) . . . . ?
C40 C10 C14 C2 -0.8(4) . . . . ?
C40 C10 C24 C8 -179.2(2) . . . . ?
C40 C10 C24 C37 5.2(4) . . . . ?
C42 C12 C39 C49 2.0(5) . . . . ?
C44 C40 C49 C39 -0.8(5) . . . . ?
C46 C50 C43 C31 -0.3(4) . . . . ?
C48 C20 C32 C56 2.3(4) . . . . ?
C48 C20 C32 C35 -175.2(2) . . . . ?
C48 C20 C25 C55 0.4(4) . . . . ?
C48 C38 C50 C46 -113.4(3) . . . . ?
C48 C38 C50 C43 69.1(4) . . . . ?
C48 C21 C51 C55 -1.3(5) . . . . ?
C50 C38 C48 C20 -176.8(2) . . . . ?
C50 C38 C48 C21 4.1(4) . . . . ?
C52 C18 C58 C35 -0.7(4) . . . . ?
C52 C27 C57 C35 0.2(6) . . . . ?
C54 C19 C5 C2 1.6(4) . . . . ?
C56 C32 C35 C58 100.7(4) . . . . ?
C56 C32 C35 C57 -80.3(4) . . . . ?
C56 C34 C38 C48 -0.2(4) . . . . ?
C56 C34 C38 C50 176.1(2) . . . . ?
C56 C34 C11 C7 -0.8(4) . . . . ?
C56 C45 C13 C7 0.3(5) . . . . ?
C58 C18 C52 C36 179.4(3) . . . . ?
C58 C18 C52 C27 0.5(4) . . . . ?
C58 C35 C57 C27 -0.3(5) . . . . ?
C62 C22 C26 C46 180.0(2) . . . . ?
C62 C22 C31 C43 179.3(3) . . . . ?
C31 C22 C26 C46 -0.3(4) . . . . ?
C31 C22 C62 O8 13.7(4) . . . . ?
C31 C22 C62 O10 -164.9(3) . . . . ?
C2 C14 C28 C6 -179.4(2) . . . . ?
C2 C14 C28 C54 0.5(4) . . . . ?
C33 C4 C6 C8 -88.2(4) . . . . ?
C33 C4 C6 C28 96.8(3) . . . . ?
C33 C4 C16 C41 -1.5(4) . . . . ?
C17 C30 C9 C33 178.0(3) . . . . ?
C17 C30 C41 C16 -178.2(3) . . . . ?
C35 C32 C56 C34 174.5(2) . . . . ?
C35 C32 C56 C45 -6.8(4) . . . . ?
C9 C30 C17 O7 -166.4(3) . . . . ?
C9 C30 C17 O11 13.7(4) . . . . ?
C9 C30 C41 C16 1.8(4) . . . . ?
C37 C23 C53 C3 -1.3(5) . . . . ?
C39 C12 C42 C44 -1.8(4) . . . . ?
C41 C30 C17 O7 13.6(4) . . . . ?
C41 C30 C17 O11 -166.3(3) . . . . ?
C41 C30 C9 C33 -2.0(4) . . . . ?
C21 C51 C55 C25 -0.9(5) . . . . ?
C11 C34 C38 C48 -179.2(3) . . . . ?
C11 C34 C38 C50 -2.9(4) . . . . ?
C11 C34 C56 C32 -179.0(3) . . . . ?
C11 C34 C56 C45 2.3(4) . . . . ?
C45 C13 C7 C11 1.3(5) . . . . ?
C3 C8 C24 C10 -176.9(2) . . . . ?
C3 C8 C24 C37 -1.1(4) . . . . ?
C49 C40 C44 C42 1.0(4) . . . . ?
C25 C20 C32 C56 -176.5(3) . . . . ?
C25 C20 C32 C35 5.9(4) . . . . ?
C25 C20 C48 C38 178.4(3) . . . . ?
C25 C20 C48 C21 -2.5(4) . . . . ?
C29 N1 C47 O2 -0.4(5) . . . . ?
C59 N2 C60 O3 179.4(3) . . . . ?
C15 N1 C47 O2 -174.5(3) . . . . ?
C61 N2 C60 O3 2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
