# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1-93K
_database_code_depnum_ccdc_archive 'CCDC 2032939'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7813(7)
_cell_length_b                   11.7785(3)
_cell_length_c                   24.0488(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7302.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    20934
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      30.642

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20934
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5759
_reflns_number_gt                4339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+6.6927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00091(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4801
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.89595(5) 0.77301(9) 0.60689(5) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.86302(5) 0.73990(10) 0.65271(5) 0.0193(2) Uani 1 1 d . . . . .
C3 C 0.81062(5) 0.75984(11) 0.64860(5) 0.0234(3) Uani 1 1 d . . . . .
H3 H 0.7897 0.7368 0.6780 0.028 Uiso 1 1 calc R U . . .
C4 C 0.78616(5) 0.81302(12) 0.60272(5) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.81731(5) 0.84449(11) 0.55937(5) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.8024 0.8801 0.5288 0.026 Uiso 1 1 calc R U . . .
C6 C 0.87168(5) 0.82460(10) 0.55946(4) 0.0180(2) Uani 1 1 d . . . . .
C7 C 0.89917(5) 0.86110(9) 0.51075(5) 0.0171(2) Uani 1 1 d . . . . .
H7 H 0.8797 0.8960 0.4831 0.021 Uiso 1 1 calc R U . . .
C8 C 0.97258(5) 0.89035(9) 0.45235(4) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.94603(5) 0.92757(10) 0.40491(5) 0.0191(2) Uani 1 1 d . . . . .
H9 H 0.9100 0.9266 0.4044 0.023 Uiso 1 1 calc R U . . .
C10 C 0.97308(5) 0.96569(10) 0.35888(5) 0.0208(2) Uani 1 1 d . . . . .
H10 H 0.9551 0.9914 0.3278 0.025 Uiso 1 1 calc R U . . .
C11 C 0.96970(14) 0.5978(2) 0.46595(12) 0.0352(7) Uani 0.5 1 d . . P . .
H11A H 1.0000 0.6509 0.4393 0.042 Uiso 1 2 d R U P . .
H11B H 0.9323 0.6155 0.4785 0.042 Uiso 0.5 1 d R U P . .
C12 C 0.94933(11) 0.5614(2) 0.51119(17) 0.0402(8) Uani 0.5 1 d . . P . .
H12A H 0.9314 0.6103 0.4850 0.048 Uiso 0.5 1 d R U P . .
H12B H 0.9306 0.5639 0.5461 0.048 Uiso 0.5 1 d R U P . .
C13 C 0.97099(14) 0.5239(2) 0.55824(11) 0.0339(7) Uani 0.5 1 d . . P . .
H13A H 1.0000 0.5245 0.5935 0.041 Uiso 1 2 d R U P . .
H13B H 0.9351 0.5601 0.5570 0.041 Uiso 0.5 1 d R U P . .
C14 C 0.88723(5) 0.68728(11) 0.70521(5) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.72748(6) 0.83170(14) 0.60465(6) 0.0318(3) Uani 1 1 d . . . . .
C16 C 0.91993(5) 0.58221(11) 0.69138(5) 0.0251(3) Uani 1 1 d . . . . .
H16A H 0.8994 0.5294 0.6704 0.038 Uiso 1 1 calc R U . . .
H16B H 0.9313 0.5470 0.7252 0.038 Uiso 1 1 calc R U . . .
H16C H 0.9496 0.6045 0.6698 0.038 Uiso 1 1 calc R U . . .
C17 C 0.92164(7) 0.77667(13) 0.73388(6) 0.0352(3) Uani 1 1 d . . . . .
H17A H 0.9369 0.7444 0.7667 0.053 Uiso 1 1 calc R U . . .
H17B H 0.9009 0.8412 0.7440 0.053 Uiso 1 1 calc R U . . .
H17C H 0.9486 0.8002 0.7089 0.053 Uiso 1 1 calc R U . . .
C18 C 0.84573(6) 0.64992(13) 0.74721(5) 0.0306(3) Uani 1 1 d . . . . .
H18A H 0.8232 0.5951 0.7302 0.046 Uiso 1 1 calc R U . . .
H18B H 0.8258 0.7147 0.7586 0.046 Uiso 1 1 calc R U . . .
H18C H 0.8622 0.6166 0.7791 0.046 Uiso 1 1 calc R U . . .
C19 C 0.70001(6) 0.71652(15) 0.60838(6) 0.0362(4) Uani 1 1 d . . . . .
H19A H 0.7080 0.6723 0.5759 0.054 Uiso 1 1 calc R U . . .
H19B H 0.6632 0.7282 0.6105 0.054 Uiso 1 1 calc R U . . .
H19C H 0.7116 0.6769 0.6410 0.054 Uiso 1 1 calc R U . . .
C20 C 0.71379(6) 0.90397(15) 0.65588(7) 0.0405(4) Uani 1 1 d . . . . .
H20A H 0.7260 0.8667 0.6889 0.061 Uiso 1 1 calc R U . . .
H20B H 0.6768 0.9132 0.6580 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7300 0.9771 0.6527 0.061 Uiso 1 1 calc R U . . .
C21 C 0.70767(7) 0.89429(18) 0.55313(7) 0.0452(4) Uani 1 1 d . . . . .
H21A H 0.7248 0.9663 0.5501 0.068 Uiso 1 1 calc R U . . .
H21B H 0.6709 0.9061 0.5564 0.068 Uiso 1 1 calc R U . . .
H21C H 0.7148 0.8497 0.5206 0.068 Uiso 1 1 calc R U . . .
N1 N 0.94864(4) 0.85028(8) 0.50143(4) 0.01525(19) Uani 1 1 d . . . . .
N2 N 1.0000 0.60245(11) 0.51946(5) 0.0142(3) Uani 1 2 d S T P . .
O1 O 0.94534(3) 0.75588(7) 0.61035(3) 0.01792(17) Uani 1 1 d . . . . .
Zn1 Zn 1.0000 0.77166(2) 0.55500(2) 0.01299(6) Uani 1 2 d S T P . .


_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
C1 O1 1.2918(15) . ?
C1 C6 1.4360(16) . ?
C1 C2 1.4447(16) . ?
C2 C3 1.3747(18) . ?
C2 C14 1.5388(16) . ?
C3 C4 1.4169(18) . ?
C4 C5 1.3672(18) . ?
C4 C15 1.5293(19) . ?
C5 C6 1.4211(18) . ?
C6 C7 1.4350(16) . ?
C7 N1 1.3010(16) . ?
C8 C9 1.4007(15) . ?
C8 N1 1.4132(14) . ?
C8 C8 1.414(2) 12_755 ?
C9 C10 1.3832(16) . ?
C10 C10 1.388(3) 12_755 ?
C11 N2 1.506(3) . ?
C11 C13 1.547(3) 4_566 ?
C11 C11 1.563(7) 12_755 ?
C11 C12 2.024(5) 4_566 ?
C12 N2 1.407(3) . ?
C12 C12 1.544(5) 4_566 ?
C12 C11 2.024(5) 4_566 ?
C12 C13 2.027(4) 4_566 ?
C13 C13 1.496(7) 12_755 ?
C13 N2 1.512(3) . ?
C13 C11 1.547(3) 4_566 ?
C13 C12 2.027(4) 4_566 ?
C14 C16 1.5338(19) . ?
C14 C18 1.5359(18) . ?
C14 C17 1.5398(19) . ?
C15 C21 1.530(2) . ?
C15 C19 1.533(2) . ?
C15 C20 1.539(2) . ?
N1 Zn1 2.0666(10) . ?
N2 C12 1.407(3) 12_755 ?
N2 C11 1.506(3) 12_755 ?
N2 C13 1.512(3) 12_755 ?
N2 Zn1 2.1686(13) . ?
O1 Zn1 1.9474(8) . ?
Zn1 O1 1.9474(8) 12_755 ?
Zn1 N1 2.0665(10) 12_755 ?

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 C1 C6 123.16(10) . . ?
O1 C1 C2 119.20(10) . . ?
C6 C1 C2 117.64(11) . . ?
C3 C2 C1 118.47(11) . . ?
C3 C2 C14 121.76(11) . . ?
C1 C2 C14 119.74(11) . . ?
C2 C3 C4 124.67(12) . . ?
C5 C4 C3 116.88(12) . . ?
C5 C4 C15 124.42(12) . . ?
C3 C4 C15 118.70(12) . . ?
C4 C5 C6 122.26(12) . . ?
C5 C6 C7 115.89(10) . . ?
C5 C6 C1 120.05(11) . . ?
C7 C6 C1 124.04(11) . . ?
N1 C7 C6 126.54(11) . . ?
C9 C8 N1 124.84(11) . . ?
C9 C8 C8 119.25(7) . 12_755 ?
N1 C8 C8 115.90(6) . 12_755 ?
C10 C9 C8 120.47(12) . . ?
C9 C10 C10 120.27(7) . 12_755 ?
N2 C11 C13 110.1(2) . 4_566 ?
N2 C11 C11 58.76(15) . 12_755 ?
C13 C11 C11 88.76(19) 4_566 12_755 ?
N2 C11 C12 86.35(18) . 4_566 ?
C13 C11 C12 41.36(17) 4_566 4_566 ?
C11 C11 C12 105.04(12) 12_755 4_566 ?
N2 C12 C12 111.78(12) . 4_566 ?
N2 C12 C11 92.2(2) . 4_566 ?
C12 C12 C11 39.3(2) 4_566 4_566 ?
N2 C12 C13 91.8(2) . 4_566 ?
C12 C12 C13 41.3(2) 4_566 4_566 ?
C11 C12 C13 72.11(14) 4_566 4_566 ?
C13 C13 N2 60.35(15) 12_755 . ?
C13 C13 C11 91.24(19) 12_755 4_566 ?
N2 C13 C11 110.23(19) . 4_566 ?
C13 C13 C12 105.99(13) 12_755 4_566 ?
N2 C13 C12 86.08(17) . 4_566 ?
C11 C13 C12 39.20(16) 4_566 4_566 ?
C16 C14 C18 107.11(11) . . ?
C16 C14 C2 111.72(10) . . ?
C18 C14 C2 111.87(11) . . ?
C16 C14 C17 109.40(12) . . ?
C18 C14 C17 107.62(11) . . ?
C2 C14 C17 109.01(10) . . ?
C4 C15 C21 112.03(12) . . ?
C4 C15 C19 109.36(12) . . ?
C21 C15 C19 108.63(14) . . ?
C4 C15 C20 109.33(13) . . ?
C21 C15 C20 107.78(13) . . ?
C19 C15 C20 109.68(12) . . ?
C7 N1 C8 122.64(10) . . ?
C7 N1 Zn1 124.38(8) . . ?
C8 N1 Zn1 112.98(7) . . ?
C12 N2 C12 136.4(2) 12_755 . ?
C12 N2 C11 52.0(2) 12_755 12_755 ?
C12 N2 C11 110.4(2) . 12_755 ?
C12 N2 C11 110.4(2) 12_755 . ?
C12 N2 C11 52.1(2) . . ?
C11 N2 C11 62.5(3) 12_755 . ?
C12 N2 C13 109.7(2) 12_755 . ?
C12 N2 C13 54.4(2) . . ?
C11 N2 C13 139.56(17) 12_755 . ?
C11 N2 C13 104.36(19) . . ?
C12 N2 C13 54.4(2) 12_755 12_755 ?
C12 N2 C13 109.7(2) . 12_755 ?
C11 N2 C13 104.36(19) 12_755 12_755 ?
C11 N2 C13 139.56(17) . 12_755 ?
C13 N2 C13 59.3(3) . 12_755 ?
C12 N2 Zn1 111.80(12) 12_755 . ?
C12 N2 Zn1 111.79(12) . . ?
C11 N2 Zn1 111.73(12) 12_755 . ?
C11 N2 Zn1 111.73(12) . . ?
C13 N2 Zn1 108.64(11) . . ?
C13 N2 Zn1 108.63(11) 12_755 . ?
C1 O1 Zn1 130.86(7) . . ?
O1 Zn1 O1 92.72(5) . 12_755 ?
O1 Zn1 N1 158.84(4) . 12_755 ?
O1 Zn1 N1 90.29(4) 12_755 12_755 ?
O1 Zn1 N1 90.29(4) . . ?
O1 Zn1 N1 158.84(4) 12_755 . ?
N1 Zn1 N1 79.70(5) 12_755 . ?
O1 Zn1 N2 100.47(3) . . ?
O1 Zn1 N2 100.47(3) 12_755 . ?
N1 Zn1 N2 99.56(4) 12_755 . ?
N1 Zn1 N2 99.56(4) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.069


####################################################################### 
# 
# 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_1-123K
_database_code_depnum_ccdc_archive 'CCDC 2032940'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7774(10)
_cell_length_b                   11.7754(4)
_cell_length_c                   24.1337(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7325.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    122.8(2)
_cell_measurement_reflns_used    15155
_cell_measurement_theta_min      2.543
_cell_measurement_theta_max      29.909

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122.8(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15155
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.543
_diffrn_reflns_theta_max         29.909
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5415
_reflns_number_gt                3381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+3.2467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4528
_refine_ls_number_parameters     226
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.10422(9) 0.22653(16) 0.39336(8) 0.0208(4) Uani 1 1 d . U . . .
C2 C 0.13726(9) 0.25908(17) 0.34768(8) 0.0230(4) Uani 1 1 d . U . . .
C3 C 0.18962(10) 0.23898(18) 0.35169(9) 0.0280(5) Uani 1 1 d . U . . .
H3 H 0.2105 0.2616 0.3222 0.034 Uiso 1 1 calc R U . . .
C4 C 0.21415(9) 0.18624(19) 0.39745(9) 0.0284(5) Uani 1 1 d . U . . .
C5 C 0.18280(9) 0.15549(19) 0.44073(9) 0.0258(5) Uani 1 1 d . U . . .
H5 H 0.1977 0.1201 0.4713 0.031 Uiso 1 1 calc R U . . .
C6 C 0.12856(9) 0.17541(17) 0.44082(8) 0.0216(4) Uani 1 1 d . U . . .
C7 C 0.10102(9) 0.13901(16) 0.48915(8) 0.0209(4) Uani 1 1 d . U . . .
H7 H 0.1205 0.1040 0.5167 0.025 Uiso 1 1 calc R U . . .
C8 C 0.02747(8) 0.10974(16) 0.54749(8) 0.0186(4) Uani 1 1 d . U . . .
C9 C 0.05400(9) 0.07323(16) 0.59476(8) 0.0222(4) Uani 1 1 d . U . . .
H9 H 0.0901 0.0745 0.5954 0.027 Uiso 1 1 calc R U . . .
C10 C 0.02691(8) 0.03532(17) 0.64058(8) 0.0241(5) Uani 1 1 d . U . . .
H10 H 0.0449 0.0097 0.6716 0.029 Uiso 1 1 calc R U . . .
C11 C 0.11299(9) 0.31161(19) 0.29528(9) 0.0269(5) Uani 1 1 d . U . . .
C12 C 0.27275(10) 0.1676(2) 0.39557(10) 0.0358(6) Uani 1 1 d . U . . .
C13 C 0.07844(12) 0.2221(2) 0.26704(11) 0.0429(7) Uani 1 1 d . U . . .
H13A H 0.0517 0.1985 0.2922 0.064 Uiso 1 1 calc R U . . .
H13B H 0.0991 0.1577 0.2568 0.064 Uiso 1 1 calc R U . . .
H13C H 0.0629 0.2543 0.2345 0.064 Uiso 1 1 calc R U . . .
C14 C 0.08016(10) 0.41651(18) 0.30875(9) 0.0306(5) Uani 1 1 d . U . . .
H14A H 0.0506 0.3943 0.3304 0.046 Uiso 1 1 calc R U . . .
H14B H 0.0686 0.4511 0.2749 0.046 Uiso 1 1 calc R U . . .
H14C H 0.1007 0.4699 0.3293 0.046 Uiso 1 1 calc R U . . .
C15 C 0.15446(10) 0.3485(2) 0.25340(10) 0.0377(6) Uani 1 1 d . U . . .
H15A H 0.1380 0.3816 0.2216 0.057 Uiso 1 1 calc R U . . .
H15B H 0.1743 0.2835 0.2421 0.057 Uiso 1 1 calc R U . . .
H15C H 0.1770 0.4034 0.2703 0.057 Uiso 1 1 calc R U . . .
C16 C 0.30077(10) 0.2821(2) 0.39180(12) 0.0416(6) Uani 1 1 d . U . . .
H16A H 0.2890 0.3223 0.3595 0.062 Uiso 1 1 calc R U . . .
H16B H 0.3375 0.2696 0.3892 0.062 Uiso 1 1 calc R U . . .
H16C H 0.2933 0.3262 0.4243 0.062 Uiso 1 1 calc R U . . .
C17 C 0.28646(11) 0.0951(2) 0.34453(12) 0.0468(7) Uani 1 1 d . U . . .
H17A H 0.2702 0.0221 0.3477 0.070 Uiso 1 1 calc R U . . .
H17B H 0.3234 0.0856 0.3425 0.070 Uiso 1 1 calc R U . . .
H17C H 0.2744 0.1325 0.3116 0.070 Uiso 1 1 calc R U . . .
C18 C 0.29282(11) 0.1054(3) 0.44689(12) 0.0515(8) Uani 1 1 d . U . . .
H18A H 0.2867 0.1511 0.4792 0.077 Uiso 1 1 calc R U . . .
H18B H 0.3294 0.0917 0.4430 0.077 Uiso 1 1 calc R U . . .
H18C H 0.2750 0.0343 0.4507 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0299(2) 0.4029(4) 0.5336(2) 0.0425(11) Uani 0.5 1 d . U P . .
H19A H 0.0134 0.3519 0.5592 0.051 Uiso 0.5 1 d R U P . .
H19B H 0.0654 0.3799 0.5282 0.051 Uiso 0.5 1 d R U P . .
C20 C 0.0513(2) 0.4380(4) 0.4889(3) 0.0423(9) Uani 0.5 1 d . U P . .
H20A H 0.0705 0.3876 0.5130 0.051 Uiso 0.5 1 d R U P . .
H20B H 0.0675 0.4406 0.4530 0.051 Uiso 0.5 1 d R U P . .
C21 C 0.0286(2) 0.4762(4) 0.4425(2) 0.0417(11) Uani 0.5 1 d . U P . .
H21A H 0.0637 0.4500 0.4374 0.050 Uiso 0.5 1 d R U P . .
H21B H 0.0107 0.4770 0.4074 0.050 Uiso 0.5 1 d R U P . .
N1 N 0.05147(7) 0.14985(13) 0.49853(7) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.0000 0.39736(19) 0.48073(9) 0.0195(5) Uani 1 2 d S TU P . .
O1 O 0.05475(6) 0.24405(11) 0.38988(6) 0.0220(3) Uani 1 1 d . . . . .
Zn1 Zn 0.0000 0.22845(3) 0.44516(2) 0.01720(12) Uani 1 2 d S T P . .


_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
C1 O1 1.294(3) . ?
C1 C6 1.438(3) . ?
C1 C2 1.445(3) . ?
C2 C3 1.374(3) . ?
C2 C11 1.540(3) . ?
C3 C4 1.416(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(3) . ?
C4 C12 1.527(3) . ?
C5 C6 1.418(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(3) . ?
C7 N1 1.304(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(3) . ?
C8 N1 1.415(2) . ?
C8 C8 1.416(4) 12 ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C10 C10 1.387(4) 12 ?
C10 H10 0.9300 . ?
C11 C14 1.532(3) . ?
C11 C15 1.534(3) . ?
C11 C13 1.539(3) . ?
C12 C18 1.529(4) . ?
C12 C16 1.532(4) . ?
C12 C17 1.540(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N2 1.492(5) . ?
C19 C21 1.537(6) 4_566 ?
C19 C19 1.541(12) 12 ?
C19 C20 2.028(8) 4_566 ?
C19 H19A 0.9611 . ?
C19 H19B 0.9624 . ?
C19 H20A 1.1743 . ?
C20 N2 1.420(5) . ?
C20 C20 1.556(9) 4_566 ?
C20 C21 2.026(8) 4_566 ?
C20 C19 2.028(8) 4_566 ?
C20 H19B 1.2236 . ?
C20 H20A 0.9669 . ?
C20 H20B 0.9637 . ?
C20 H21A 1.2921 . ?
C21 C21 1.473(12) 12 ?
C21 N2 1.501(5) . ?
C21 C19 1.537(6) 4_566 ?
C21 C20 2.026(8) 4_566 ?
C21 H20B 1.1174 . ?
C21 H21A 0.9648 . ?
C21 H21B 0.9653 . ?
N1 Zn1 2.0677(17) . ?
N2 C20 1.420(5) 12 ?
N2 C19 1.492(5) 12 ?
N2 C21 1.501(5) 12 ?
N2 Zn1 2.166(2) . ?
O1 Zn1 1.9509(15) . ?
Zn1 O1 1.9509(15) 12 ?
Zn1 N1 2.0676(17) 12 ?

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 C1 C6 123.25(19) . . ?
O1 C1 C2 119.25(19) . . ?
C6 C1 C2 117.5(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C11 121.74(19) . . ?
C1 C2 C11 119.6(2) . . ?
C2 C3 C4 124.7(2) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C12 124.6(2) . . ?
C3 C4 C12 118.8(2) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 116.16(19) . . ?
C5 C6 C1 119.89(19) . . ?
C7 C6 C1 123.9(2) . . ?
N1 C7 C6 126.74(19) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9 C8 N1 124.78(19) . . ?
C9 C8 C8 119.28(12) . 12 ?
N1 C8 C8 115.93(11) . 12 ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C10 120.35(13) . 12 ?
C9 C10 H10 119.8 . . ?
C10 C10 H10 119.8 12 . ?
C14 C11 C15 107.25(18) . . ?
C14 C11 C13 109.1(2) . . ?
C15 C11 C13 107.77(19) . . ?
C14 C11 C2 111.96(17) . . ?
C15 C11 C2 111.8(2) . . ?
C13 C11 C2 108.88(18) . . ?
C4 C12 C18 112.3(2) . . ?
C4 C12 C16 110.0(2) . . ?
C18 C12 C16 108.1(2) . . ?
C4 C12 C17 109.3(2) . . ?
C18 C12 C17 107.7(2) . . ?
C16 C12 C17 109.4(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C21 110.5(4) . 4_566 ?
N2 C19 C19 58.9(3) . 12 ?
C21 C19 C19 88.7(3) 4_566 12 ?
N2 C19 C20 87.2(3) . 4_566 ?
C21 C19 C20 41.4(3) 4_566 4_566 ?
C19 C19 C20 105.8(2) 12 4_566 ?
N2 C19 H19A 107.1 . . ?
C21 C19 H19A 109.1 4_566 . ?
C19 C19 H19A 63.7 12 . ?
C20 C19 H19A 150.5 4_566 . ?
N2 C19 H19B 111.3 . . ?
C21 C19 H19B 109.4 4_566 . ?
C19 C19 H19B 161.8 12 . ?
C20 C19 H19B 88.0 4_566 . ?
H19A C19 H19B 109.4 . . ?
N2 C19 H20A 95.3 . . ?
C21 C19 H20A 108.7 4_566 . ?
C19 C19 H20A 153.2 12 . ?
C20 C19 H20A 77.6 4_566 . ?
H19A C19 H20A 124.9 . . ?
H19B C19 H20A 18.5 . . ?
N2 C20 C20 111.3(2) . 4_566 ?
N2 C20 C21 90.7(3) . 4_566 ?
C20 C20 C21 41.4(4) 4_566 4_566 ?
N2 C20 C19 91.2(4) . 4_566 ?
C20 C20 C19 39.1(3) 4_566 4_566 ?
C21 C20 C19 71.3(2) 4_566 4_566 ?
N2 C20 H19B 101.3 . . ?
C20 C20 H19B 105.0 4_566 . ?
C21 C20 H19B 74.4 4_566 . ?
C19 C20 H19B 143.6 4_566 . ?
N2 C20 H20A 110.8 . . ?
C20 C20 H20A 111.7 4_566 . ?
C21 C20 H20A 87.9 4_566 . ?
C19 C20 H20A 150.2 4_566 . ?
H19B C20 H20A 16.3 . . ?
N2 C20 H20B 106.9 . . ?
C20 C20 H20B 106.2 4_566 . ?
C21 C20 H20B 147.7 4_566 . ?
C19 C20 H20B 81.2 4_566 . ?
H19B C20 H20B 125.9 . . ?
H20A C20 H20B 109.7 . . ?
N2 C20 H21A 97.7 . . ?
C20 C20 H21A 103.2 4_566 . ?
C21 C20 H21A 143.4 4_566 . ?
C19 C20 H21A 73.0 4_566 . ?
H19B C20 H21A 137.2 . . ?
H20A C20 H21A 121.2 . . ?
H20B C20 H21A 12.2 . . ?
C21 C21 N2 60.6(2) 12 . ?
C21 C21 C19 91.3(3) 12 4_566 ?
N2 C21 C19 110.7(4) . 4_566 ?
C21 C21 C20 106.8(2) 12 4_566 ?
N2 C21 C20 87.1(3) . 4_566 ?
C19 C21 C20 39.2(3) 4_566 4_566 ?
C21 C21 H20B 154.1 12 . ?
N2 C21 H20B 94.1 . . ?
C19 C21 H20B 104.0 4_566 . ?
C20 C21 H20B 75.1 4_566 . ?
C21 C21 H21A 159.9 12 . ?
N2 C21 H21A 110.0 . . ?
C19 C21 H21A 108.9 4_566 . ?
C20 C21 H21A 89.6 4_566 . ?
H20B C21 H21A 20.8 . . ?
C21 C21 H21B 61.5 12 . ?
N2 C21 H21B 108.2 . . ?
C19 C21 H21B 109.3 4_566 . ?
C20 C21 H21B 148.3 4_566 . ?
H20B C21 H21B 129.1 . . ?
H21A C21 H21B 109.7 . . ?
C7 N1 C8 122.73(17) . . ?
C7 N1 Zn1 124.37(14) . . ?
C8 N1 Zn1 112.90(13) . . ?
C20 N2 C20 137.3(4) 12 . ?
C20 N2 C19 110.3(4) 12 . ?
C20 N2 C19 52.1(3) . . ?
C20 N2 C19 52.1(3) 12 12 ?
C20 N2 C19 110.3(4) . 12 ?
C19 N2 C19 62.2(5) . 12 ?
C20 N2 C21 109.5(4) 12 . ?
C20 N2 C21 54.6(3) . . ?
C19 N2 C21 104.2(3) . . ?
C19 N2 C21 138.7(3) 12 . ?
C20 N2 C21 54.6(3) 12 12 ?
C20 N2 C21 109.5(4) . 12 ?
C19 N2 C21 138.7(3) . 12 ?
C19 N2 C21 104.2(3) 12 12 ?
C21 N2 C21 58.8(5) . 12 ?
C20 N2 Zn1 111.4(2) 12 . ?
C20 N2 Zn1 111.4(2) . . ?
C19 N2 Zn1 112.3(2) . . ?
C19 N2 Zn1 112.3(2) 12 . ?
C21 N2 Zn1 108.9(2) . . ?
C21 N2 Zn1 108.9(2) 12 . ?
C1 O1 Zn1 130.78(13) . . ?
O1 Zn1 O1 92.68(9) 12 . ?
O1 Zn1 N1 90.23(6) 12 12 ?
O1 Zn1 N1 158.80(6) . 12 ?
O1 Zn1 N1 158.80(6) 12 . ?
O1 Zn1 N1 90.23(6) . . ?
N1 Zn1 N1 79.83(9) 12 . ?
O1 Zn1 N2 100.63(6) 12 . ?
O1 Zn1 N2 100.63(6) . . ?
N1 Zn1 N2 99.45(6) 12 . ?
N1 Zn1 N2 99.45(6) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.076


####################################################################### 
# 
# 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_1-253K
_database_code_depnum_ccdc_archive 'CCDC 2032944'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7429(11)
_cell_length_b                   11.9016(4)
_cell_length_c                   24.3208(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7451.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    23227
_cell_measurement_theta_min      2.522
_cell_measurement_theta_max      30.515

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             2776.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23227
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5819
_reflns_number_gt                3852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+5.2754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4824
_refine_ls_number_parameters     254
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.89568(9) 0.77311(16) 0.60618(8) 0.0438(4) Uani 1 1 d . U . . .
C2 C 0.86282(10) 0.74341(18) 0.65169(9) 0.0512(5) Uani 1 1 d . U . . .
C3 C 0.81059(11) 0.7651(2) 0.64748(10) 0.0629(6) Uani 1 1 d . U . . .
H3 H 0.7896 0.7437 0.6768 0.076 Uiso 1 1 calc R U . . .
C4 C 0.78658(10) 0.8169(2) 0.60261(11) 0.0670(7) Uani 1 1 d . U . . .
C5 C 0.81778(10) 0.8459(2) 0.55952(9) 0.0607(6) Uani 1 1 d . U . . .
H5 H 0.8030 0.8810 0.5292 0.073 Uiso 1 1 calc R U . . .
C6 C 0.87167(9) 0.82460(18) 0.55934(8) 0.0472(5) Uani 1 1 d . U . . .
C7 C 0.89947(9) 0.85981(16) 0.51126(8) 0.0439(4) Uani 1 1 d . U . . .
H7 H 0.8801 0.8950 0.4839 0.053 Uiso 1 1 calc R U . . .
C8 C 0.97259(8) 0.88775(15) 0.45346(7) 0.0370(4) Uani 1 1 d . U . . .
C9 C 0.94607(9) 0.92437(17) 0.40669(8) 0.0453(5) Uani 1 1 d . U . . .
H9 H 0.9100 0.9237 0.4061 0.054 Uiso 1 1 calc R U . . .
C10 C 0.97328(9) 0.96152(18) 0.36133(8) 0.0495(5) Uani 1 1 d . U . . .
H10 H 0.9554 0.9868 0.3305 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9836(10) 0.5246(18) 0.5652(7) 0.056(5) Uani 0.195(17) 1 d D U P A 1
C12 C 0.9484(5) 0.5484(14) 0.5250(10) 0.042(4) Uani 0.195(17) 1 d D U P A 1
C13 C 0.9593(6) 0.5928(15) 0.4758(7) 0.038(3) Uani 0.195(17) 1 d D U P A 1
C14 C 0.88686(11) 0.6927(2) 0.70399(8) 0.0566(6) Uani 1 1 d . U . . .
C15 C 0.72761(12) 0.8371(3) 0.60435(13) 0.0880(10) Uani 1 1 d . U . . .
C16 C 0.92219(17) 0.7802(3) 0.73085(11) 0.0906(11) Uani 1 1 d . U . . .
H16A H 0.9493 0.8007 0.7057 0.136 Uiso 1 1 calc R U . . .
H16B H 0.9372 0.7492 0.7636 0.136 Uiso 1 1 calc R U . . .
H16C H 0.9022 0.8456 0.7401 0.136 Uiso 1 1 calc R U . . .
C17 C 0.91856(11) 0.5873(2) 0.69149(9) 0.0613(6) Uani 1 1 d . U . . .
H17A H 0.9492 0.6077 0.6713 0.092 Uiso 1 1 calc R U . . .
H17B H 0.8980 0.5363 0.6700 0.092 Uiso 1 1 calc R U . . .
H17C H 0.9284 0.5517 0.7253 0.092 Uiso 1 1 calc R U . . .
C18 C 0.84488(13) 0.6586(3) 0.74569(11) 0.0828(9) Uani 1 1 d . U . . .
H18A H 0.8610 0.6248 0.7772 0.124 Uiso 1 1 calc R U . . .
H18B H 0.8216 0.6056 0.7290 0.124 Uiso 1 1 calc R U . . .
H18C H 0.8258 0.7239 0.7569 0.124 Uiso 1 1 calc R U . . .
C19 C 0.71484(14) 0.9080(4) 0.65521(16) 0.1153(14) Uani 1 1 d . U . . .
H19A H 0.7282 0.8715 0.6875 0.173 Uiso 1 1 calc R U . . .
H19B H 0.6779 0.9160 0.6584 0.173 Uiso 1 1 calc R U . . .
H19C H 0.7305 0.9808 0.6516 0.173 Uiso 1 1 calc R U . . .
C20 C 0.69932(14) 0.7252(4) 0.60872(17) 0.1015(11) Uani 1 1 d . U . . .
H20A H 0.7105 0.6866 0.6413 0.152 Uiso 1 1 calc R U . . .
H20B H 0.7070 0.6802 0.5770 0.152 Uiso 1 1 calc R U . . .
H20C H 0.6626 0.7383 0.6106 0.152 Uiso 1 1 calc R U . . .
C21 C 0.70873(14) 0.8993(5) 0.55286(17) 0.137(2) Uani 1 1 d . U . . .
H21A H 0.6720 0.9123 0.5556 0.206 Uiso 1 1 calc R U . . .
H21B H 0.7159 0.8546 0.5209 0.206 Uiso 1 1 calc R U . . .
H21C H 0.7265 0.9700 0.5499 0.206 Uiso 1 1 calc R U . . .
C11' C 0.9653(8) 0.5262(11) 0.5530(6) 0.057(4) Uani 0.305(17) 1 d D U P A 2
C12' C 0.9468(3) 0.5698(10) 0.5015(10) 0.059(4) Uani 0.305(17) 1 d D U P A 2
C13' C 0.9784(8) 0.5995(10) 0.4621(4) 0.054(4) Uani 0.305(17) 1 d D U P A 2
N1 N 0.94866(6) 0.84778(13) 0.50193(6) 0.0378(3) Uani 1 1 d . U . . .
N2 N 1.0000 0.60107(17) 0.51930(8) 0.0367(5) Uani 1 2 d DS TU P . .
O1 O 0.94490(6) 0.75378(12) 0.60900(6) 0.0472(3) Uani 1 1 d . U . . .
Zn1 Zn 1.0000 0.76904(2) 0.55476(2) 0.03636(12) Uani 1 2 d S TU P . .


_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
C1 O1 1.290(3) . ?
C1 C6 1.434(3) . ?
C1 C2 1.437(3) . ?
C2 C3 1.373(4) . ?
C2 C14 1.538(3) . ?
C3 C4 1.398(4) . ?
C4 C5 1.365(3) . ?
C4 C15 1.538(4) . ?
C5 C6 1.410(3) . ?
C6 C7 1.434(3) . ?
C7 N1 1.294(3) . ?
C8 C9 1.396(3) . ?
C8 C8 1.411(4) 12_755 ?
C8 N1 1.413(2) . ?
C9 C10 1.379(3) . ?
C10 C10 1.376(5) 12_755 ?
C11 C11 0.85(5) 12_755 ?
C11 N2 1.501(9) . ?
C11 C13 1.83(3) 4_566 ?
C11 C12 2.03(3) 12_755 ?
C12 N2 1.475(9) . ?
C12 C12 1.67(3) 4_566 ?
C12 C13 1.70(3) 4_566 ?
C12 C11 2.03(3) 12_755 ?
C13 N2 1.492(9) . ?
C13 C12 1.70(3) 4_566 ?
C13 C11 1.83(3) 4_566 ?
C14 C17 1.527(4) . ?
C14 C16 1.529(4) . ?
C14 C18 1.537(3) . ?
C15 C20 1.521(5) . ?
C15 C19 1.533(5) . ?
C15 C21 1.534(4) . ?
C11' N2 1.505(7) . ?
C11' C13' 1.58(2) 4_566 ?
C11' C11' 1.79(4) 12_755 ?
C11' C12' 1.81(3) 4_566 ?
C12' N2 1.484(7) . ?
C12' C12' 1.66(2) 4_566 ?
C12' C11' 1.81(3) 4_566 ?
C13' C13' 1.11(4) 12_755 ?
C13' N2 1.497(7) . ?
C13' C11' 1.58(2) 4_566 ?
N1 Zn1 2.0678(15) . ?
N2 C12 1.475(9) 12_755 ?
N2 C12' 1.484(7) 12_755 ?
N2 C13 1.492(9) 12_755 ?
N2 C13' 1.497(7) 12_755 ?
N2 C11 1.501(9) 12_755 ?
N2 C11' 1.505(7) 12_755 ?
O1 Zn1 1.9455(15) . ?
Zn1 O1 1.9456(15) 12_755 ?
Zn1 N1 2.0678(16) 12_755 ?

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 C1 C6 122.83(18) . . ?
O1 C1 C2 119.57(19) . . ?
C6 C1 C2 117.6(2) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C14 122.0(2) . . ?
C1 C2 C14 119.8(2) . . ?
C2 C3 C4 125.1(2) . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 C15 124.2(3) . . ?
C3 C4 C15 119.0(2) . . ?
C4 C5 C6 122.4(2) . . ?
C5 C6 C7 116.17(19) . . ?
C5 C6 C1 119.90(19) . . ?
C7 C6 C1 123.9(2) . . ?
N1 C7 C6 126.80(19) . . ?
C9 C8 C8 119.27(12) . 12_755 ?
C9 C8 N1 124.87(19) . . ?
C8 C8 N1 115.85(10) 12_755 . ?
C10 C9 C8 120.2(2) . . ?
C10 C10 C9 120.51(12) 12_755 . ?
C11 C11 N2 73.6(10) 12_755 . ?
C11 C11 C13 110.0(10) 12_755 4_566 ?
N2 C11 C13 98.9(13) . 4_566 ?
C11 C11 C12 30.2(5) 12_755 12_755 ?
N2 C11 C12 46.6(9) . 12_755 ?
C13 C11 C12 98.0(13) 4_566 12_755 ?
N2 C12 C12 103.0(11) . 4_566 ?
N2 C12 C13 105.7(12) . 4_566 ?
C12 C12 C13 46.6(8) 4_566 4_566 ?
N2 C12 C11 47.6(9) . 12_755 ?
C12 C12 C11 104.7(13) 4_566 12_755 ?
C13 C12 C11 74.1(16) 4_566 12_755 ?
N2 C13 C12 100.9(12) . 4_566 ?
N2 C13 C11 101.4(11) . 4_566 ?
C12 C13 C11 45.2(9) 4_566 4_566 ?
C17 C14 C16 109.0(3) . . ?
C17 C14 C18 106.9(2) . . ?
C16 C14 C18 108.4(2) . . ?
C17 C14 C2 111.89(18) . . ?
C16 C14 C2 109.0(2) . . ?
C18 C14 C2 111.5(2) . . ?
C20 C15 C19 108.8(3) . . ?
C20 C15 C21 109.1(4) . . ?
C19 C15 C21 109.0(3) . . ?
C20 C15 C4 109.7(3) . . ?
C19 C15 C4 108.6(3) . . ?
C21 C15 C4 111.5(2) . . ?
N2 C11' C13' 107.8(9) . 4_566 ?
N2 C11' C11' 53.5(9) . 12_755 ?
C13' C11' C11' 77.6(13) 4_566 12_755 ?
N2 C11' C12' 97.5(11) . 4_566 ?
C13' C11' C12' 44.6(6) 4_566 4_566 ?
C11' C11' C12' 105.2(6) 12_755 4_566 ?
N2 C12' C12' 105.3(8) . 4_566 ?
N2 C12' C11' 97.4(11) . 4_566 ?
C12' C12' C11' 48.6(7) 4_566 4_566 ?
C13' C13' N2 68.2(9) 12_755 . ?
C13' C13' C11' 102.4(13) 12_755 4_566 ?
N2 C13' C11' 107.9(9) . 4_566 ?
C7 N1 C8 122.39(16) . . ?
C7 N1 Zn1 124.51(13) . . ?
C8 N1 Zn1 113.10(12) . . ?
C12 N2 C12 128.4(16) 12_755 . ?
C12' N2 C12' 134.7(13) 12_755 . ?
C12 N2 C13 132.1(12) 12_755 . ?
C12 N2 C13 53.5(8) . . ?
C12 N2 C13 53.5(8) 12_755 12_755 ?
C12 N2 C13 132.1(12) . 12_755 ?
C13 N2 C13 89.3(16) . 12_755 ?
C12' N2 C13' 52.0(6) 12_755 12_755 ?
C12' N2 C13' 93.9(16) . 12_755 ?
C12' N2 C13' 93.9(16) 12_755 . ?
C12' N2 C13' 52.0(6) . . ?
C13' N2 C13' 43.5(18) 12_755 . ?
C12 N2 C11 85.8(17) 12_755 . ?
C12 N2 C11 54.5(9) . . ?
C13 N2 C11 106.8(9) . . ?
C13 N2 C11 133.2(14) 12_755 . ?
C12 N2 C11 54.5(9) 12_755 12_755 ?
C12 N2 C11 85.8(17) . 12_755 ?
C13 N2 C11 133.2(14) . 12_755 ?
C13 N2 C11 106.8(9) 12_755 12_755 ?
C11 N2 C11 33(2) . 12_755 ?
C12' N2 C11' 57.4(6) 12_755 12_755 ?
C12' N2 C11' 124.0(14) . 12_755 ?
C13' N2 C11' 106.2(6) 12_755 12_755 ?
C13' N2 C11' 136.0(8) . 12_755 ?
C12' N2 C11' 124.0(14) 12_755 . ?
C12' N2 C11' 57.4(6) . . ?
C13' N2 C11' 136.0(8) 12_755 . ?
C13' N2 C11' 106.2(6) . . ?
C11' N2 C11' 72.9(18) 12_755 . ?
C1 O1 Zn1 131.58(13) . . ?
O1 Zn1 O1 93.61(9) . 12_755 ?
O1 Zn1 N1 158.37(6) . 12_755 ?
O1 Zn1 N1 89.87(6) 12_755 12_755 ?
O1 Zn1 N1 89.86(6) . . ?
O1 Zn1 N1 158.37(6) 12_755 . ?
N1 Zn1 N1 79.46(9) 12_755 . ?
O1 Zn1 N2 100.53(6) . . ?
O1 Zn1 N2 100.53(6) 12_755 . ?
N1 Zn1 N2 99.79(6) 12_755 . ?
N1 Zn1 N2 99.79(6) . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.100


####################################################################### 
# 
# 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_1-243K
_database_code_depnum_ccdc_archive 'CCDC 2032943'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7519(9)
_cell_length_b                   11.9026(3)
_cell_length_c                   24.3448(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7462.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    19347
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      30.495

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19347
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         30.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5814
_reflns_number_gt                3945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+3.6471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4821
_refine_ls_number_parameters     254
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C19 C 0.71482(13) 0.9079(3) 0.65514(14) 0.1067(11) Uani 1 1 d . U . . .
H19A H 0.7292 0.8730 0.6873 0.160 Uiso 1 1 calc R U . . .
H19B H 0.6778 0.9136 0.6591 0.160 Uiso 1 1 calc R U . . .
H19C H 0.7294 0.9816 0.6508 0.160 Uiso 1 1 calc R U . . .
C21 C 0.69943(12) 0.7247(3) 0.60863(14) 0.0935(10) Uani 1 1 d . U . . .
H21A H 0.7102 0.6864 0.6414 0.140 Uiso 1 1 calc R U . . .
H21B H 0.7076 0.6795 0.5771 0.140 Uiso 1 1 calc R U . . .
H21C H 0.6627 0.7375 0.6100 0.140 Uiso 1 1 calc R U . . .
C17 C 0.84502(11) 0.6576(2) 0.74586(9) 0.0779(8) Uani 1 1 d . U . . .
H17A H 0.8612 0.6227 0.7770 0.117 Uiso 1 1 calc R U . . .
H17B H 0.8214 0.6056 0.7290 0.117 Uiso 1 1 calc R U . . .
H17C H 0.8263 0.7230 0.7577 0.117 Uiso 1 1 calc R U . . .
C16 C 0.92200(14) 0.7799(2) 0.73124(10) 0.0840(9) Uani 1 1 d . U . . .
H16A H 0.9494 0.8001 0.7064 0.126 Uiso 1 1 calc R U . . .
H16B H 0.9367 0.7491 0.7642 0.126 Uiso 1 1 calc R U . . .
H16C H 0.9020 0.8454 0.7401 0.126 Uiso 1 1 calc R U . . .
C20 C 0.70866(13) 0.8990(4) 0.55303(14) 0.1249(16) Uani 1 1 d . U . . .
H20A H 0.6723 0.9153 0.5566 0.187 Uiso 1 1 calc R U . . .
H20B H 0.7142 0.8527 0.5213 0.187 Uiso 1 1 calc R U . . .
H20C H 0.7277 0.9679 0.5490 0.187 Uiso 1 1 calc R U . . .
C15 C 0.72760(10) 0.8367(3) 0.60448(11) 0.0820(8) Uani 1 1 d . U . . .
C4 C 0.78643(9) 0.8164(2) 0.60248(9) 0.0625(6) Uani 1 1 d . U . . .
C18 C 0.91867(9) 0.58689(18) 0.69169(8) 0.0575(5) Uani 1 1 d . U . . .
H18A H 0.9285 0.5513 0.7255 0.086 Uiso 1 1 calc R U . . .
H18B H 0.9493 0.6073 0.6716 0.086 Uiso 1 1 calc R U . . .
H18C H 0.8982 0.5359 0.6702 0.086 Uiso 1 1 calc R U . . .
C14 C 0.88693(9) 0.69229(18) 0.70412(7) 0.0535(5) Uani 1 1 d . U . . .
C3 C 0.81066(10) 0.76469(18) 0.64764(9) 0.0584(5) Uani 1 1 d . U . . .
H3 H 0.7897 0.7436 0.6770 0.070 Uiso 1 1 calc R U . . .
C5 C 0.81771(9) 0.8456(2) 0.55944(8) 0.0564(5) Uani 1 1 d . U . . .
H5 H 0.8029 0.8807 0.5291 0.068 Uiso 1 1 calc R U . . .
C7 C 0.89950(7) 0.85981(14) 0.51124(7) 0.0411(4) Uani 1 1 d . U . . .
H7 H 0.8801 0.8947 0.4839 0.049 Uiso 1 1 calc R U . . .
C2 C 0.86283(9) 0.74287(16) 0.65178(7) 0.0477(4) Uani 1 1 d . U . . .
C10 C 0.97328(8) 0.96208(16) 0.36116(7) 0.0471(4) Uani 1 1 d . U . . .
H10 H 0.9553 0.9874 0.3304 0.056 Uiso 1 1 calc R U . . .
C9 C 0.94627(8) 0.92457(15) 0.40661(7) 0.0430(4) Uani 1 1 d . U . . .
H9 H 0.9102 0.9237 0.4060 0.052 Uiso 1 1 calc R U . . .
C6 C 0.87172(8) 0.82465(16) 0.55939(7) 0.0440(4) Uani 1 1 d . U . . .
C1 C 0.89587(8) 0.77304(14) 0.60622(7) 0.0415(4) Uani 1 1 d . U . . .
C8 C 0.97258(7) 0.88806(13) 0.45332(6) 0.0345(3) Uani 1 1 d . U . . .
N2 N 1.0000 0.60131(15) 0.51932(7) 0.0343(4) Uani 1 2 d DS TU P . .
N1 N 0.94862(6) 0.84806(11) 0.50188(5) 0.0357(3) Uani 1 1 d . U . . .
O1 O 0.94511(6) 0.75386(11) 0.60914(5) 0.0445(3) Uani 1 1 d . U . . .
Zn1 Zn 1.0000 0.76923(2) 0.55479(2) 0.03397(11) Uani 1 2 d S TU P . .
C11 C 0.9860(11) 0.610(2) 0.4599(5) 0.042(5) Uani 0.123(13) 1 d D U P A 1
C12 C 0.9516(6) 0.5677(14) 0.4920(10) 0.029(4) Uani 0.123(13) 1 d D U P A 1
C13 C 0.9869(10) 0.525(2) 0.5658(8) 0.046(5) Uani 0.123(13) 1 d D U P A 1
C11' C 0.9655(6) 0.5939(7) 0.4690(4) 0.061(3) Uani 0.377(13) 1 d D U P A 2
C12' C 0.9471(2) 0.5576(8) 0.5172(7) 0.067(3) Uani 0.377(13) 1 d D U P A 2
C13' C 1.0330(6) 0.5255(7) 0.5551(4) 0.066(3) Uani 0.377(13) 1 d D U P A 2


_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
C19 C15 1.532(4) . ?
C21 C15 1.521(5) . ?
C17 C14 1.539(3) . ?
C16 C14 1.529(3) . ?
C20 C15 1.535(4) . ?
C15 C4 1.535(3) . ?
C4 C5 1.367(3) . ?
C4 C3 1.406(3) . ?
C18 C14 1.528(3) . ?
C14 C2 1.540(3) . ?
C3 C2 1.372(3) . ?
C5 C6 1.413(3) . ?
C7 N1 1.293(2) . ?
C7 C6 1.436(2) . ?
C2 C1 1.443(3) . ?
C10 C10 1.376(4) 12_755 ?
C10 C9 1.381(2) . ?
C9 C8 1.393(2) . ?
C6 C1 1.437(3) . ?
C1 O1 1.290(2) . ?
C8 C8 1.412(4) 12_755 ?
C8 N1 1.4160(19) . ?
N2 C12' 1.459(6) . ?
N2 C12' 1.459(6) 12_755 ?
N2 C12 1.467(9) 12_755 ?
N2 C12 1.467(9) . ?
N2 C13 1.491(10) 12_755 ?
N2 C13 1.491(10) . ?
N2 C11 1.495(9) 12_755 ?
N2 C11 1.495(9) . ?
N2 C13' 1.515(6) 12_755 ?
N2 C13' 1.515(6) . ?
N2 C11' 1.515(6) . ?
N2 C11' 1.515(6) 12_755 ?
N1 Zn1 2.0713(14) . ?
O1 Zn1 1.9449(13) . ?
Zn1 O1 1.9449(13) 12_755 ?
Zn1 N1 2.0714(14) 12_755 ?
C11 C11 0.72(5) 12_755 ?
C11 C13 1.72(4) 4_566 ?
C11 C13 1.86(4) 9_766 ?
C11 C12 1.86(4) 12_755 ?
C12 C12 1.66(4) 4_566 ?
C12 C11 1.86(4) 12_755 ?
C12 C13 2.00(3) 4_566 ?
C13 C13 0.67(5) 12_755 ?
C13 C11 1.72(4) 4_566 ?
C13 C11 1.86(4) 9_766 ?
C13 C12 2.00(3) 4_566 ?
C11' C13' 1.538(11) 9_766 ?
C11' C11' 1.78(3) 12_755 ?
C11' C12' 1.89(2) 4_566 ?
C12' C13' 1.12(3) 12_755 ?
C12' C12' 1.605(13) 4_566 ?
C12' C11' 1.89(2) 4_566 ?
C13' C12' 1.12(3) 12_755 ?
C13' C11' 1.538(11) 9_766 ?
C13' C13' 1.70(3) 12_755 ?

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
C21 C15 C19 109.2(2) . . ?
C21 C15 C4 109.6(2) . . ?
C19 C15 C4 108.9(3) . . ?
C21 C15 C20 109.0(3) . . ?
C19 C15 C20 108.7(3) . . ?
C4 C15 C20 111.3(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C15 124.5(2) . . ?
C3 C4 C15 118.8(2) . . ?
C18 C14 C16 109.2(2) . . ?
C18 C14 C17 106.62(18) . . ?
C16 C14 C17 108.17(19) . . ?
C18 C14 C2 111.89(15) . . ?
C16 C14 C2 109.18(18) . . ?
C17 C14 C2 111.6(2) . . ?
C2 C3 C4 125.09(19) . . ?
C4 C5 C6 122.4(2) . . ?
N1 C7 C6 126.85(16) . . ?
C3 C2 C1 118.27(18) . . ?
C3 C2 C14 121.96(17) . . ?
C1 C2 C14 119.72(19) . . ?
C10 C10 C9 120.24(11) 12_755 . ?
C10 C9 C8 120.66(17) . . ?
C5 C6 C7 116.07(17) . . ?
C5 C6 C1 120.07(16) . . ?
C7 C6 C1 123.85(18) . . ?
O1 C1 C6 123.01(16) . . ?
O1 C1 C2 119.53(17) . . ?
C6 C1 C2 117.46(18) . . ?
C9 C8 C8 119.10(11) . 12_755 ?
C9 C8 N1 125.05(16) . . ?
C8 C8 N1 115.84(9) 12_755 . ?
C12' N2 C12' 138.0(6) . 12_755 ?
C12 N2 C12 116.2(19) 12_755 . ?
C12 N2 C13 89.1(15) 12_755 12_755 ?
C12 N2 C13 111.6(12) . 12_755 ?
C12 N2 C13 111.6(12) 12_755 . ?
C12 N2 C13 89.1(15) . . ?
C13 N2 C13 26.2(19) 12_755 . ?
C12 N2 C11 51.4(10) 12_755 12_755 ?
C12 N2 C11 77.6(17) . 12_755 ?
C13 N2 C11 136.1(16) 12_755 12_755 ?
C13 N2 C11 146.1(15) . 12_755 ?
C12 N2 C11 77.6(17) 12_755 . ?
C12 N2 C11 51.4(10) . . ?
C13 N2 C11 146.1(15) 12_755 . ?
C13 N2 C11 136.1(16) . . ?
C11 N2 C11 28(2) 12_755 . ?
C12' N2 C13' 44.3(12) . 12_755 ?
C12' N2 C13' 109.4(7) 12_755 12_755 ?
C12' N2 C13' 109.4(7) . . ?
C12' N2 C13' 44.3(12) 12_755 . ?
C13' N2 C13' 68.3(14) 12_755 . ?
C12' N2 C11' 53.3(5) . . ?
C12' N2 C11' 119.8(11) 12_755 . ?
C13' N2 C11' 95.8(11) 12_755 . ?
C13' N2 C11' 139.3(5) . . ?
C12' N2 C11' 119.8(11) . 12_755 ?
C12' N2 C11' 53.3(5) 12_755 12_755 ?
C13' N2 C11' 139.3(5) 12_755 12_755 ?
C13' N2 C11' 95.8(11) . 12_755 ?
C11' N2 C11' 71.7(13) . 12_755 ?
C7 N1 C8 122.49(14) . . ?
C7 N1 Zn1 124.37(11) . . ?
C8 N1 Zn1 113.15(11) . . ?
C1 O1 Zn1 131.31(11) . . ?
O1 Zn1 O1 93.24(8) . 12_755 ?
O1 Zn1 N1 90.08(6) . . ?
O1 Zn1 N1 158.43(6) 12_755 . ?
O1 Zn1 N1 158.43(6) . 12_755 ?
O1 Zn1 N1 90.08(6) 12_755 12_755 ?
N1 Zn1 N1 79.41(8) . 12_755 ?
O1 Zn1 N2 100.58(5) . . ?
O1 Zn1 N2 100.58(5) 12_755 . ?
N1 Zn1 N2 99.74(5) . . ?
N1 Zn1 N2 99.74(5) 12_755 . ?
C11 C11 N2 76.0(11) 12_755 . ?
C11 C11 C13 89.2(10) 12_755 4_566 ?
N2 C11 C13 106.5(14) . 4_566 ?
C11 C11 C13 67.9(13) 12_755 9_766 ?
N2 C11 C13 100.1(14) . 9_766 ?
C13 C11 C13 21.3(15) 4_566 9_766 ?
C11 C11 C12 30.1(7) 12_755 12_755 ?
N2 C11 C12 50.5(9) . 12_755 ?
C13 C11 C12 83.7(15) 4_566 12_755 ?
C13 C11 C12 65.3(13) 9_766 12_755 ?
N2 C12 C12 99.1(12) . 4_566 ?
N2 C12 C11 51.9(9) . 12_755 ?
C12 C12 C11 111.2(13) 4_566 12_755 ?
N2 C12 C13 94.7(11) . 4_566 ?
C12 C12 C13 68.3(12) 4_566 4_566 ?
C11 C12 C13 57.3(12) 12_755 4_566 ?
C13 C13 N2 76.9(10) 12_755 . ?
C13 C13 C11 90.8(10) 12_755 4_566 ?
N2 C13 C11 107.3(15) . 4_566 ?
C13 C13 C11 67.9(13) 12_755 9_766 ?
N2 C13 C11 100.8(14) . 9_766 ?
C11 C13 C11 22.9(17) 4_566 9_766 ?
C13 C13 C12 117.0(8) 12_755 4_566 ?
N2 C13 C12 84.6(11) . 4_566 ?
C11 C13 C12 39.4(9) 4_566 4_566 ?
C11 C13 C12 57.4(12) 9_766 4_566 ?
N2 C11' C13' 110.3(5) . 9_766 ?
N2 C11' C11' 54.1(7) . 12_755 ?
C13' C11' C11' 88.6(6) 9_766 12_755 ?
N2 C11' C12' 93.4(8) . 4_566 ?
C13' C11' C12' 36.4(7) 9_766 4_566 ?
C11' C11' C12' 104.5(4) 12_755 4_566 ?
C13' C12' N2 70.5(8) 12_755 . ?
C13' C12' C12' 97.9(13) 12_755 4_566 ?
N2 C12' C12' 108.9(4) . 4_566 ?
C13' C12' C11' 54.3(9) 12_755 4_566 ?
N2 C12' C11' 95.7(8) . 4_566 ?
C12' C12' C11' 43.9(6) 4_566 4_566 ?
C12' C13' N2 65.2(6) 12_755 . ?
C12' C13' C11' 89.4(7) 12_755 9_766 ?
N2 C13' C11' 110.2(5) . 9_766 ?
C12' C13' C13' 117.1(6) 12_755 12_755 ?
N2 C13' C13' 55.9(7) . 12_755 ?
C11' C13' C13' 91.4(6) 9_766 12_755 ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.140


####################################################################### 
# 
# 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_1-193K
_database_code_depnum_ccdc_archive 'CCDC 2032942'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7627(7)
_cell_length_b                   11.8554(3)
_cell_length_c                   24.2120(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7395.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    21204
_cell_measurement_theta_min      2.531
_cell_measurement_theta_max      30.426

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21204
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         30.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5728
_reflns_number_gt                4160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+5.1301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4757
_refine_ls_number_parameters     226
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.10413(6) 0.22703(12) 0.39343(6) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.13708(7) 0.25837(13) 0.34780(6) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.18930(7) 0.23749(15) 0.35196(7) 0.0427(4) Uani 1 1 d . . . . .
H3 H 0.2102 0.2596 0.3226 0.051 Uiso 1 1 calc R U . . .
C4 C 0.21368(7) 0.18495(16) 0.39739(7) 0.0445(4) Uani 1 1 d . . . . .
C5 C 0.18247(7) 0.15488(15) 0.44057(7) 0.0406(4) Uani 1 1 d . . . . .
H5 H 0.1973 0.1197 0.4711 0.049 Uiso 1 1 calc R U . . .
C6 C 0.12827(6) 0.17549(13) 0.44054(6) 0.0323(3) Uani 1 1 d . . . . .
C7 C 0.10073(6) 0.13970(12) 0.48891(6) 0.0305(3) Uani 1 1 d . . . . .
H7 H 0.1202 0.1048 0.5164 0.037 Uiso 1 1 calc R U . . .
C8 C 0.02743(6) 0.11110(11) 0.54696(5) 0.0263(3) Uani 1 1 d . . . . .
C9 C 0.05383(6) 0.07426(12) 0.59403(6) 0.0321(3) Uani 1 1 d . . . . .
H9 H 0.0899 0.0753 0.5946 0.038 Uiso 1 1 calc R U . . .
C10 C 0.02685(6) 0.03634(13) 0.63966(6) 0.0353(3) Uani 1 1 d . . . . .
H10 H 0.0448 0.0107 0.6705 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0274(2) 0.4762(3) 0.44221(16) 0.0666(14) Uani 0.5 1 d D . P . .
H11A H 0.0201 0.4749 0.4016 0.080 Uiso 0.5 1 d DR U P . .
H11B H 0.0641 0.4549 0.4426 0.080 Uiso 0.5 1 d DR U P . .
C12 C 0.05036(15) 0.4392(4) 0.4883(3) 0.0753(18) Uani 0.5 1 d . . P . .
H12A H 0.0687 0.4380 0.4533 0.090 Uiso 0.5 1 d R U P . .
H12B H 0.0687 0.3900 0.5137 0.090 Uiso 0.5 1 d R U P . .
C13 C 0.0293(2) 0.4032(3) 0.53339(17) 0.0682(14) Uani 0.5 1 d . . P . .
H13A H 0.0143 0.3522 0.5593 0.082 Uiso 0.5 1 d R U P . .
H13B H 0.0643 0.3822 0.5263 0.082 Uiso 0.5 1 d R U P . .
C14 C 0.11291(7) 0.30974(15) 0.29536(6) 0.0394(4) Uani 1 1 d . . . . .
C15 C 0.27237(8) 0.1656(2) 0.39543(9) 0.0583(5) Uani 1 1 d . . . . .
C16 C 0.08084(7) 0.41499(15) 0.30836(7) 0.0436(4) Uani 1 1 d . . . . .
H16A H 0.0506 0.3939 0.3291 0.065 Uiso 1 1 calc R U . . .
H16B H 0.0704 0.4505 0.2745 0.065 Uiso 1 1 calc R U . . .
H16C H 0.1014 0.4667 0.3297 0.065 Uiso 1 1 calc R U . . .
C17 C 0.07826(11) 0.22103(18) 0.26772(8) 0.0627(6) Uani 1 1 d . . . . .
H17A H 0.0632 0.2522 0.2348 0.094 Uiso 1 1 calc R U . . .
H17B H 0.0511 0.1992 0.2927 0.094 Uiso 1 1 calc R U . . .
H17C H 0.0987 0.1561 0.2583 0.094 Uiso 1 1 calc R U . . .
C18 C 0.15464(8) 0.34546(19) 0.25350(8) 0.0571(5) Uani 1 1 d . . . . .
H18A H 0.1772 0.4001 0.2702 0.086 Uiso 1 1 calc R U . . .
H18B H 0.1383 0.3779 0.2216 0.086 Uiso 1 1 calc R U . . .
H18C H 0.1745 0.2806 0.2426 0.086 Uiso 1 1 calc R U . . .
C19 C 0.28552(9) 0.0931(2) 0.34462(10) 0.0742(7) Uani 1 1 d . . . . .
H19A H 0.2731 0.1299 0.3119 0.111 Uiso 1 1 calc R U . . .
H19B H 0.2693 0.0206 0.3481 0.111 Uiso 1 1 calc R U . . .
H19C H 0.3225 0.0836 0.3422 0.111 Uiso 1 1 calc R U . . .
C20 C 0.30032(8) 0.2788(2) 0.39144(10) 0.0660(6) Uani 1 1 d . . . . .
H20A H 0.2925 0.3233 0.4235 0.099 Uiso 1 1 calc R U . . .
H20B H 0.2889 0.3180 0.3589 0.099 Uiso 1 1 calc R U . . .
H20C H 0.3371 0.2663 0.3894 0.099 Uiso 1 1 calc R U . . .
C21 C 0.29173(9) 0.1029(3) 0.44668(11) 0.0863(9) Uani 1 1 d . . . . .
H21A H 0.2732 0.0331 0.4505 0.129 Uiso 1 1 calc R U . . .
H21B H 0.2860 0.1487 0.4788 0.129 Uiso 1 1 calc R U . . .
H21C H 0.3282 0.0877 0.4429 0.129 Uiso 1 1 calc R U . . .
N1 N 0.05137(5) 0.15114(10) 0.49825(5) 0.0269(2) Uani 1 1 d . . . . .
N2 N 0.0000 0.39820(13) 0.48063(6) 0.0263(3) Uani 1 2 d S T P . .
O1 O 0.05484(4) 0.24544(9) 0.39029(4) 0.0334(2) Uani 1 1 d . . . . .
Zn1 Zn 0.0000 0.22984(2) 0.44509(2) 0.02496(8) Uani 1 2 d S T P . .


_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
C1 O1 1.291(2) . ?
C1 C6 1.436(2) . ?
C1 C2 1.442(2) . ?
C2 C3 1.372(3) . ?
C2 C14 1.540(2) . ?
C3 C4 1.411(3) . ?
C4 C5 1.366(2) . ?
C4 C15 1.530(3) . ?
C5 C6 1.418(2) . ?
C6 C7 1.434(2) . ?
C7 N1 1.2988(19) . ?
C8 C9 1.3971(19) . ?
C8 N1 1.4130(17) . ?
C8 C8 1.414(3) 12 ?
C9 C10 1.380(2) . ?
C10 C10 1.384(3) 12 ?
C11 C11 1.413(11) 12 ?
C11 N2 1.490(4) . ?
C11 C13 1.548(5) 4_566 ?
C12 N2 1.398(4) . ?
C12 C12 1.550(7) 4_566 ?
C12 C13 2.015(8) 4_566 ?
C13 N2 1.485(4) . ?
C13 C13 1.510(12) 12 ?
C13 C11 1.548(5) 4_566 ?
C13 C12 2.015(8) 4_566 ?
C14 C16 1.529(2) . ?
C14 C17 1.533(3) . ?
C14 C18 1.537(2) . ?
C15 C20 1.526(3) . ?
C15 C21 1.530(3) . ?
C15 C19 1.538(3) . ?
N1 Zn1 2.0685(12) . ?
N2 C12 1.398(4) 12 ?
N2 C13 1.485(4) 12 ?
N2 C11 1.490(4) 12 ?
N2 Zn1 2.1735(16) . ?
O1 Zn1 1.9468(11) . ?
Zn1 O1 1.9468(11) 12 ?
Zn1 N1 2.0684(12) 12 ?

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 C1 C6 123.02(13) . . ?
O1 C1 C2 119.38(14) . . ?
C6 C1 C2 117.60(15) . . ?
C3 C2 C1 118.35(15) . . ?
C3 C2 C14 121.90(14) . . ?
C1 C2 C14 119.71(15) . . ?
C2 C3 C4 124.97(15) . . ?
C5 C4 C3 116.73(16) . . ?
C5 C4 C15 124.47(17) . . ?
C3 C4 C15 118.80(16) . . ?
C4 C5 C6 122.29(16) . . ?
C5 C6 C7 115.85(14) . . ?
C5 C6 C1 120.04(14) . . ?
C7 C6 C1 124.10(14) . . ?
N1 C7 C6 126.58(14) . . ?
C9 C8 N1 124.99(13) . . ?
C9 C8 C8 119.12(9) . 12 ?
N1 C8 C8 115.88(8) . 12 ?
C10 C9 C8 120.65(14) . . ?
C9 C10 C10 120.22(9) . 12 ?
C11 C11 N2 61.7(2) 12 . ?
C11 C11 C13 91.8(3) 12 4_566 ?
N2 C11 C13 110.5(3) . 4_566 ?
N2 C12 C12 111.84(15) . 4_566 ?
N2 C12 C13 92.2(3) . 4_566 ?
C12 C12 C13 39.8(4) 4_566 4_566 ?
N2 C13 C13 59.4(2) . 12 ?
N2 C13 C11 110.4(3) . 4_566 ?
C13 C13 C11 88.2(3) 12 4_566 ?
N2 C13 C12 87.1(3) . 4_566 ?
C13 C13 C12 105.60(19) 12 4_566 ?
C11 C13 C12 41.5(2) 4_566 4_566 ?
C16 C14 C17 109.57(17) . . ?
C16 C14 C18 106.79(14) . . ?
C17 C14 C18 107.97(15) . . ?
C16 C14 C2 111.80(13) . . ?
C17 C14 C2 108.91(14) . . ?
C18 C14 C2 111.71(15) . . ?
C20 C15 C21 108.9(2) . . ?
C20 C15 C4 109.63(18) . . ?
C21 C15 C4 111.71(17) . . ?
C20 C15 C19 109.67(18) . . ?
C21 C15 C19 107.8(2) . . ?
C4 C15 C19 109.05(19) . . ?
C7 N1 C8 122.52(12) . . ?
C7 N1 Zn1 124.42(10) . . ?
C8 N1 Zn1 113.06(9) . . ?
C12 N2 C12 136.3(3) 12 . ?
C12 N2 C13 110.1(4) 12 . ?
C12 N2 C13 53.1(3) . . ?
C12 N2 C13 53.1(3) 12 12 ?
C12 N2 C13 110.1(4) . 12 ?
C13 N2 C13 61.1(5) . 12 ?
C12 N2 C11 55.0(3) 12 12 ?
C12 N2 C11 107.9(4) . 12 ?
C13 N2 C11 138.9(2) . 12 ?
C13 N2 C11 105.7(3) 12 12 ?
C12 N2 C11 107.9(4) 12 . ?
C12 N2 C11 55.1(3) . . ?
C13 N2 C11 105.7(3) . . ?
C13 N2 C11 138.9(2) 12 . ?
C11 N2 C11 56.6(5) 12 . ?
C12 N2 Zn1 111.82(15) 12 . ?
C12 N2 Zn1 111.82(15) . . ?
C13 N2 Zn1 112.17(16) . . ?
C13 N2 Zn1 112.17(16) 12 . ?
C11 N2 Zn1 108.83(15) 12 . ?
C11 N2 Zn1 108.83(15) . . ?
C1 O1 Zn1 131.13(9) . . ?
O1 Zn1 O1 93.04(7) . 12 ?
O1 Zn1 N1 158.61(5) . 12 ?
O1 Zn1 N1 90.15(5) 12 12 ?
O1 Zn1 N1 90.15(5) . . ?
O1 Zn1 N1 158.62(5) 12 . ?
N1 Zn1 N1 79.55(6) 12 . ?
O1 Zn1 N2 100.52(4) . . ?
O1 Zn1 N2 100.52(4) 12 . ?
N1 Zn1 N2 99.67(5) 12 . ?
N1 Zn1 N2 99.66(5) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.145


####################################################################### 
# 
# 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_1-143K
_database_code_depnum_ccdc_archive 'CCDC 2032941'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   25.7941(5)
_cell_length_b                   11.8142(2)
_cell_length_c                   24.1521(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7360.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    21175
_cell_measurement_theta_min      2.538
_cell_measurement_theta_max      30.718

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21175
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         30.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5850
_reflns_number_gt                4196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+6.7576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4616
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.39596(5) 0.22701(10) 0.39327(5) 0.0228(2) Uani 1 1 d . . . . .
C2 C 0.36293(6) 0.25929(11) 0.34750(5) 0.0259(3) Uani 1 1 d . . . . .
C3 C 0.31067(6) 0.23895(12) 0.35161(6) 0.0311(3) Uani 1 1 d . . . . .
H3 H 0.2898 0.2615 0.3222 0.037 Uiso 1 1 calc R U . . .
C4 C 0.28613(6) 0.18614(13) 0.39736(6) 0.0321(3) Uani 1 1 d . . . . .
C5 C 0.31745(6) 0.15521(12) 0.44058(5) 0.0293(3) Uani 1 1 d . . . . .
H5 H 0.3026 0.1196 0.4711 0.035 Uiso 1 1 calc R U . . .
C6 C 0.37172(5) 0.17547(11) 0.44058(5) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.39924(5) 0.13918(10) 0.48908(5) 0.0225(2) Uani 1 1 d . . . . .
H7 H 0.3798 0.1043 0.5166 0.027 Uiso 1 1 calc R U . . .
C8 C 0.47257(5) 0.11036(9) 0.54733(5) 0.0194(2) Uani 1 1 d . . . . .
C9 C 0.44607(5) 0.07329(11) 0.59457(5) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.4100 0.0742 0.5951 0.029 Uiso 1 1 calc R U . . .
C10 C 0.47310(5) 0.03526(11) 0.64044(5) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.4551 0.0096 0.6714 0.032 Uiso 1 1 calc R U . . .
C11 C 0.47169(18) 0.4761(3) 0.44223(14) 0.0516(10) Uani 0.5 1 d . . P . .
H11A H 0.4878 0.4779 0.4065 0.062 Uiso 0.5 1 d R U P . .
H11B H 0.4368 0.4479 0.4395 0.062 Uiso 0.5 1 d R U P . .
C12 C 0.44929(13) 0.4390(3) 0.4886(2) 0.0604(13) Uani 0.5 1 d . . P . .
H12A H 0.4306 0.3893 0.5136 0.072 Uiso 0.5 1 d R U P . .
H12B H 0.4313 0.4387 0.4533 0.072 Uiso 0.5 1 d R U P . .
C13 C 0.47056(18) 0.4028(3) 0.53367(15) 0.0542(11) Uani 0.5 1 d . . P . .
H13B H 0.4363 0.3784 0.5246 0.065 Uiso 0.5 1 d R U P . .
H13A H 0.4802 0.3443 0.5603 0.065 Uiso 0.5 1 d R U P . .
C14 C 0.38716(6) 0.31133(12) 0.29500(5) 0.0295(3) Uani 1 1 d . . . . .
C15 C 0.22750(6) 0.16708(16) 0.39539(7) 0.0416(4) Uani 1 1 d . . . . .
C16 C 0.41961(6) 0.41626(12) 0.30843(6) 0.0327(3) Uani 1 1 d . . . . .
H16A H 0.4494 0.3944 0.3297 0.049 Uiso 1 1 calc R U . . .
H16B H 0.3991 0.4688 0.3294 0.049 Uiso 1 1 calc R U . . .
H16C H 0.4307 0.4514 0.2746 0.049 Uiso 1 1 calc R U . . .
C17 C 0.42167(8) 0.22213(15) 0.26681(6) 0.0464(4) Uani 1 1 d . . . . .
H17A H 0.4487 0.1996 0.2918 0.070 Uiso 1 1 calc R U . . .
H17B H 0.4367 0.2538 0.2339 0.070 Uiso 1 1 calc R U . . .
H17C H 0.4011 0.1574 0.2572 0.070 Uiso 1 1 calc R U . . .
C18 C 0.34554(7) 0.34787(15) 0.25309(6) 0.0414(4) Uani 1 1 d . . . . .
H18A H 0.3619 0.3805 0.2212 0.062 Uiso 1 1 calc R U . . .
H18B H 0.3231 0.4029 0.2699 0.062 Uiso 1 1 calc R U . . .
H18C H 0.3256 0.2831 0.2421 0.062 Uiso 1 1 calc R U . . .
C19 C 0.21405(7) 0.09492(17) 0.34438(8) 0.0534(5) Uani 1 1 d . . . . .
H19A H 0.2303 0.0221 0.3476 0.080 Uiso 1 1 calc R U . . .
H19B H 0.2263 0.1322 0.3116 0.080 Uiso 1 1 calc R U . . .
H19C H 0.1771 0.0854 0.3422 0.080 Uiso 1 1 calc R U . . .
C20 C 0.19980(7) 0.28150(17) 0.39154(7) 0.0471(4) Uani 1 1 d . . . . .
H20A H 0.2114 0.3210 0.3591 0.071 Uiso 1 1 calc R U . . .
H20B H 0.2076 0.3257 0.4238 0.071 Uiso 1 1 calc R U . . .
H20C H 0.1630 0.2695 0.3893 0.071 Uiso 1 1 calc R U . . .
C21 C 0.20783(7) 0.1048(2) 0.44683(8) 0.0603(6) Uani 1 1 d . . . . .
H21A H 0.2143 0.1501 0.4791 0.090 Uiso 1 1 calc R U . . .
H21B H 0.2256 0.0337 0.4503 0.090 Uiso 1 1 calc R U . . .
H21C H 0.1713 0.0915 0.4433 0.090 Uiso 1 1 calc R U . . .
N1 N 0.44858(4) 0.15024(8) 0.49832(4) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.5000 0.39779(12) 0.48067(6) 0.0199(3) Uani 1 2 d S T P . .
O1 O 0.44517(4) 0.24466(8) 0.38994(4) 0.02459(19) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.22900(2) 0.44503(2) 0.01820(7) Uani 1 2 d S T P . .


_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
C1 O1 1.2889(17) . ?
C1 C6 1.4379(18) . ?
C1 C2 1.4467(18) . ?
C2 C3 1.373(2) . ?
C2 C14 1.5416(18) . ?
C3 C4 1.418(2) . ?
C4 C5 1.3695(19) . ?
C4 C15 1.530(2) . ?
C5 C6 1.4202(19) . ?
C6 C7 1.4352(17) . ?
C7 N1 1.2985(17) . ?
C8 C9 1.4002(17) . ?
C8 C8 1.415(2) 12_655 ?
C8 N1 1.4163(15) . ?
C9 C10 1.3838(18) . ?
C10 C10 1.388(3) 12_655 ?
C11 C11 1.461(9) 12_655 ?
C11 N2 1.500(3) . ?
C11 C13 1.545(4) 4_566 ?
C11 C12 2.034(6) 4_566 ?
C12 N2 1.409(3) . ?
C12 C12 1.545(6) 4_566 ?
C12 C13 2.021(6) 4_566 ?
C12 C11 2.034(6) 4_566 ?
C13 N2 1.490(3) . ?
C13 C13 1.519(9) 12_655 ?
C13 C11 1.545(4) 4_566 ?
C13 C12 2.021(6) 4_566 ?
C14 C16 1.531(2) . ?
C14 C18 1.5374(19) . ?
C14 C17 1.538(2) . ?
C15 C21 1.530(2) . ?
C15 C20 1.532(3) . ?
C15 C19 1.538(2) . ?
N1 Zn1 2.0692(10) . ?
N2 C12 1.408(3) 12_655 ?
N2 C13 1.489(3) 12_655 ?
N2 C11 1.500(3) 12_655 ?
N2 Zn1 2.1720(14) . ?
O1 Zn1 1.9506(9) . ?
Zn1 O1 1.9505(9) 12_655 ?
Zn1 N1 2.0692(10) 12_655 ?

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 C1 C6 123.11(11) . . ?
O1 C1 C2 119.32(12) . . ?
C6 C1 C2 117.57(12) . . ?
C3 C2 C1 118.48(12) . . ?
C3 C2 C14 121.82(12) . . ?
C1 C2 C14 119.66(12) . . ?
C2 C3 C4 124.87(13) . . ?
C5 C4 C3 116.60(13) . . ?
C5 C4 C15 124.59(14) . . ?
C3 C4 C15 118.80(13) . . ?
C4 C5 C6 122.46(13) . . ?
C5 C6 C7 115.93(12) . . ?
C5 C6 C1 119.99(12) . . ?
C7 C6 C1 124.06(12) . . ?
N1 C7 C6 126.51(12) . . ?
C9 C8 C8 119.21(7) . 12_655 ?
C9 C8 N1 124.88(11) . . ?
C8 C8 N1 115.91(7) 12_655 . ?
C10 C9 C8 120.53(12) . . ?
C9 C10 C10 120.25(8) . 12_655 ?
C11 C11 N2 60.86(19) 12_655 . ?
C11 C11 C13 91.1(2) 12_655 4_566 ?
N2 C11 C13 110.3(2) . 4_566 ?
C11 C11 C12 106.50(15) 12_655 4_566 ?
N2 C11 C12 86.2(2) . 4_566 ?
C13 C11 C12 39.4(2) 4_566 4_566 ?
N2 C12 C12 111.76(13) . 4_566 ?
N2 C12 C13 91.8(3) . 4_566 ?
C12 C12 C13 39.8(3) 4_566 4_566 ?
N2 C12 C11 91.0(3) . 4_566 ?
C12 C12 C11 41.0(3) 4_566 4_566 ?
C13 C12 C11 71.61(16) 4_566 4_566 ?
N2 C13 C13 59.34(19) . 12_655 ?
N2 C13 C11 110.6(2) . 4_566 ?
C13 C13 C11 88.9(2) 12_655 4_566 ?
N2 C13 C12 87.0(2) . 4_566 ?
C13 C13 C12 105.75(15) 12_655 4_566 ?
C11 C13 C12 41.3(2) 4_566 4_566 ?
C16 C14 C18 107.10(12) . . ?
C16 C14 C17 109.40(14) . . ?
C18 C14 C17 107.77(12) . . ?
C16 C14 C2 111.73(11) . . ?
C18 C14 C2 111.74(12) . . ?
C17 C14 C2 108.99(11) . . ?
C4 C15 C21 111.91(13) . . ?
C4 C15 C20 109.46(14) . . ?
C21 C15 C20 108.59(16) . . ?
C4 C15 C19 109.24(15) . . ?
C21 C15 C19 108.00(15) . . ?
C20 C15 C19 109.60(14) . . ?
C7 N1 C8 122.57(11) . . ?
C7 N1 Zn1 124.51(8) . . ?
C8 N1 Zn1 112.91(8) . . ?
C12 N2 C12 136.5(3) 12_655 . ?
C12 N2 C13 52.9(3) 12_655 12_655 ?
C12 N2 C13 110.1(3) . 12_655 ?
C12 N2 C13 110.1(3) 12_655 . ?
C12 N2 C13 52.9(3) . . ?
C13 N2 C13 61.3(4) 12_655 . ?
C12 N2 C11 54.5(3) 12_655 12_655 ?
C12 N2 C11 108.8(3) . 12_655 ?
C13 N2 C11 105.0(2) 12_655 12_655 ?
C13 N2 C11 139.07(19) . 12_655 ?
C12 N2 C11 108.8(3) 12_655 . ?
C12 N2 C11 54.5(3) . . ?
C13 N2 C11 139.07(19) 12_655 . ?
C13 N2 C11 105.0(2) . . ?
C11 N2 C11 58.3(4) 12_655 . ?
C12 N2 Zn1 111.75(13) 12_655 . ?
C12 N2 Zn1 111.75(13) . . ?
C13 N2 Zn1 112.16(13) 12_655 . ?
C13 N2 Zn1 112.16(13) . . ?
C11 N2 Zn1 108.70(13) 12_655 . ?
C11 N2 Zn1 108.70(13) . . ?
C1 O1 Zn1 131.01(8) . . ?
O1 Zn1 O1 92.94(6) 12_655 . ?
O1 Zn1 N1 90.13(4) 12_655 12_655 ?
O1 Zn1 N1 158.70(4) . 12_655 ?
O1 Zn1 N1 158.71(4) 12_655 . ?
O1 Zn1 N1 90.13(4) . . ?
N1 Zn1 N1 79.74(6) 12_655 . ?
O1 Zn1 N2 100.56(4) 12_655 . ?
O1 Zn1 N2 100.56(4) . . ?
N1 Zn1 N2 99.58(4) 12_655 . ?
N1 Zn1 N2 99.58(4) . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.045


####################################################################### 
# 
# 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_1-263K
_database_code_depnum_ccdc_archive 'CCDC 2032945'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H52 N3 O2 Zn'
_chemical_formula_weight         660.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.7309(10)
_cell_length_b                   11.9168(4)
_cell_length_c                   24.4073(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.045(3)
_cell_angle_gamma                90
_cell_volume                     7482.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    262.95(11)
_cell_measurement_reflns_used    65892
_cell_measurement_theta_min      2.507
_cell_measurement_theta_max      30.626

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      262.95(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65892
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.507
_diffrn_reflns_theta_max         30.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23057
_reflns_number_gt                10438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+3.6447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18666
_refine_ls_number_parameters     891
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.10370(11) 0.2688(2) 0.39413(10) 0.0436(6) Uani 1 1 d . . . . .
C2 C 1.13550(12) 0.2386(2) 0.34847(11) 0.0507(7) Uani 1 1 d . . . . .
C3 C 1.18776(12) 0.2566(3) 0.35285(12) 0.0608(8) Uani 1 1 d . . . . .
H3 H 1.2079 0.2351 0.3234 0.073 Uiso 1 1 calc R U . . .
C4 C 1.21379(12) 0.3048(3) 0.39826(13) 0.0668(9) Uani 1 1 d . . . . .
C5 C 1.18334(12) 0.3347(3) 0.44138(13) 0.0606(8) Uani 1 1 d . . . . .
H5 H 1.1990 0.3678 0.4720 0.073 Uiso 1 1 calc R U . . .
C6 C 1.12916(11) 0.3173(2) 0.44109(11) 0.0468(6) Uani 1 1 d . . . . .
C7 C 1.10243(11) 0.3536(2) 0.48920(11) 0.0453(6) Uani 1 1 d . . . . .
H7 H 1.1226 0.3870 0.5167 0.054 Uiso 1 1 calc R U . . .
C8 C 1.03020(10) 0.38524(19) 0.54643(10) 0.0388(6) Uani 1 1 d . . . . .
C9 C 1.05761(11) 0.4196(2) 0.59327(10) 0.0471(6) Uani 1 1 d . . . . .
H9 H 1.0937 0.4154 0.5943 0.057 Uiso 1 1 calc R U . . .
C10 C 1.03163(12) 0.4596(2) 0.63810(11) 0.0509(7) Uani 1 1 d . . . . .
H10 H 1.0504 0.4842 0.6687 0.061 Uiso 1 1 calc R U . . .
C11 C 0.97828(12) 0.4635(2) 0.63794(11) 0.0529(7) Uani 1 1 d . . . . .
H11 H 0.9611 0.4903 0.6685 0.063 Uiso 1 1 calc R U . . .
C12 C 0.95018(11) 0.4276(2) 0.59244(11) 0.0483(7) Uani 1 1 d . . . . .
H12 H 0.9141 0.4292 0.5927 0.058 Uiso 1 1 calc R U . . .
C13 C 0.97569(10) 0.38919(19) 0.54623(9) 0.0381(6) Uani 1 1 d . . . . .
C14 C 0.90136(11) 0.3661(2) 0.48795(11) 0.0452(6) Uani 1 1 d . . . . .
H14 H 0.8828 0.4039 0.5146 0.054 Uiso 1 1 calc R U . . .
C15 C 0.87266(11) 0.3315(2) 0.43995(11) 0.0464(6) Uani 1 1 d . . . . .
C16 C 0.81880(12) 0.3579(3) 0.43955(13) 0.0608(8) Uani 1 1 d . . . . .
H16 H 0.8050 0.3945 0.4696 0.073 Uiso 1 1 calc R U . . .
C17 C 0.78667(13) 0.3310(3) 0.39620(14) 0.0700(9) Uani 1 1 d . . . . .
C18 C 0.80920(13) 0.2753(3) 0.35200(12) 0.0613(8) Uani 1 1 d . . . . .
H18 H 0.7874 0.2546 0.3229 0.074 Uiso 1 1 calc R U . . .
C19 C 0.86086(12) 0.2489(2) 0.34842(11) 0.0508(7) Uani 1 1 d . . . . .
C20 C 0.89477(11) 0.2772(2) 0.39389(10) 0.0426(6) Uani 1 1 d . . . . .
C21 C 0.59693(11) 0.7758(2) 0.39178(10) 0.0441(6) Uani 1 1 d . . . . .
C22 C 0.62847(12) 0.7472(2) 0.34567(11) 0.0515(7) Uani 1 1 d . . . . .
C23 C 0.68052(13) 0.7713(3) 0.34822(13) 0.0660(9) Uani 1 1 d . . . . .
H23 H 0.7004 0.7517 0.3183 0.079 Uiso 1 1 calc R U . . .
C24 C 0.70619(13) 0.8239(3) 0.39308(14) 0.0693(9) Uani 1 1 d . . . . .
C25 C 0.67628(12) 0.8513(3) 0.43648(13) 0.0607(8) Uani 1 1 d . . . . .
H25 H 0.6919 0.8869 0.4665 0.073 Uiso 1 1 calc R U . . .
C26 C 0.62243(11) 0.8279(2) 0.43788(11) 0.0467(6) Uani 1 1 d . . . . .
C27 C 0.59642(11) 0.8626(2) 0.48639(10) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.6168 0.8975 0.5132 0.053 Uiso 1 1 calc R U . . .
C28 C 0.52504(10) 0.88969(19) 0.54577(9) 0.0376(6) Uani 1 1 d . . . . .
C29 C 0.55318(11) 0.9298(2) 0.59134(10) 0.0462(6) Uani 1 1 d . . . . .
H29 H 0.5893 0.9330 0.5906 0.055 Uiso 1 1 calc R U . . .
C30 C 0.52736(12) 0.9644(2) 0.63727(11) 0.0520(7) Uani 1 1 d . . . . .
H30 H 0.5462 0.9921 0.6672 0.062 Uiso 1 1 calc R U . . .
C31 C 0.47394(11) 0.9584(2) 0.63929(11) 0.0518(7) Uani 1 1 d . . . . .
H31 H 0.4569 0.9814 0.6707 0.062 Uiso 1 1 calc R U . . .
C32 C 0.44572(11) 0.9185(2) 0.59508(10) 0.0475(6) Uani 1 1 d . . . . .
H32 H 0.4097 0.9139 0.5970 0.057 Uiso 1 1 calc R U . . .
C33 C 0.47032(10) 0.88488(19) 0.54758(10) 0.0375(6) Uani 1 1 d . . . . .
C34 C 0.39554(10) 0.8563(2) 0.49136(10) 0.0442(6) Uani 1 1 d . . . . .
H34 H 0.3772 0.8911 0.5191 0.053 Uiso 1 1 calc R U . . .
C35 C 0.36601(11) 0.8216(2) 0.44399(11) 0.0466(6) Uani 1 1 d . . . . .
C36 C 0.31185(12) 0.8423(3) 0.44501(13) 0.0609(8) Uani 1 1 d . . . . .
H36 H 0.2981 0.8769 0.4757 0.073 Uiso 1 1 calc R U . . .
C37 C 0.27901(12) 0.8133(3) 0.40267(13) 0.0626(8) Uani 1 1 d . . . . .
C38 C 0.30194(12) 0.7630(3) 0.35668(13) 0.0608(8) Uani 1 1 d . . . . .
H38 H 0.2800 0.7424 0.3277 0.073 Uiso 1 1 calc R U . . .
C39 C 0.35394(12) 0.7420(2) 0.35148(11) 0.0495(7) Uani 1 1 d . . . . .
C40 C 0.38858(11) 0.7711(2) 0.39664(10) 0.0447(6) Uani 1 1 d . . . . .
C41 C 1.0327(4) 0.0947(6) 0.5311(3) 0.088(4) Uani 0.499(10) 1 d D U P A 1
H41A H 1.0675 0.1187 0.5235 0.133 Uiso 0.499(10) 1 d R U P A 1
H41B H 1.0180 0.1431 0.5582 0.133 Uiso 0.499(10) 1 d R U P A 1
C42 C 1.0244(4) 0.0225(5) 0.4422(3) 0.078(3) Uani 0.499(10) 1 d D U P A 1
H42A H 1.0592 0.0475 0.4354 0.116 Uiso 0.499(10) 1 d R U P A 1
H42B H 1.0048 0.0214 0.4083 0.116 Uiso 0.499(10) 1 d R U P A 1
C43 C 0.9493(2) 0.0640(6) 0.4920(5) 0.094(4) Uani 0.499(10) 1 d D U P A 1
H43A H 0.9337 0.1151 0.5173 0.140 Uiso 0.499(10) 1 d R U P A 1
H43B H 0.9294 0.0631 0.4583 0.140 Uiso 0.499(10) 1 d R U P A 1
C41' C 1.0511(2) 0.0567(6) 0.4856(5) 0.093(4) Uani 0.501(10) 1 d D U P A 2
H41C H 1.0673 0.0590 0.4505 0.139 Uiso 0.501(10) 1 d R U P A 2
H41D H 1.0707 0.1020 0.5112 0.139 Uiso 0.501(10) 1 d R U P A 2
C42' C 0.9687(4) 0.0265(5) 0.4446(3) 0.085(4) Uani 0.501(10) 1 d D U P A 2
H42C H 0.9339 0.0552 0.4414 0.128 Uiso 0.501(10) 1 d R U P A 2
H42D H 0.9841 0.0244 0.4091 0.128 Uiso 0.501(10) 1 d R U P A 2
C43' C 0.9747(4) 0.0978(5) 0.5339(3) 0.082(4) Uani 0.501(10) 1 d D U P A 2
H43C H 0.9401 0.1267 0.5293 0.123 Uiso 0.501(10) 1 d R U P A 2
H43D H 0.9937 0.1434 0.5598 0.123 Uiso 0.501(10) 1 d R U P A 2
C44 C 0.5505(3) 0.5631(7) 0.4856(6) 0.089(4) Uani 0.486(10) 1 d D U P B 1
H44A H 0.5695 0.6130 0.5094 0.134 Uiso 0.486(10) 1 d R U P B 1
H44B H 0.5656 0.5638 0.4499 0.134 Uiso 0.486(10) 1 d R U P B 1
C45 C 0.4725(5) 0.5953(6) 0.5342(3) 0.086(4) Uani 0.486(10) 1 d D U P B 1
H45A H 0.4371 0.6198 0.5299 0.130 Uiso 0.486(10) 1 d R U P B 1
H45B H 0.4905 0.6436 0.5596 0.130 Uiso 0.486(10) 1 d R U P B 1
C46 C 0.4692(4) 0.5231(5) 0.4445(4) 0.077(4) Uani 0.486(10) 1 d D U P B 1
H46A H 0.4336 0.5471 0.4416 0.115 Uiso 0.486(10) 1 d R U P B 1
H46B H 0.4843 0.5238 0.4089 0.115 Uiso 0.486(10) 1 d R U P B 1
C44' C 0.5293(4) 0.5959(5) 0.5316(4) 0.086(4) Uani 0.514(10) 1 d D U P B 2
H44C H 0.5639 0.6215 0.5244 0.128 Uiso 0.514(10) 1 d R U P B 2
H44D H 0.5138 0.6435 0.5585 0.128 Uiso 0.514(10) 1 d R U P B 2
C45' C 0.4472(3) 0.5601(7) 0.4921(6) 0.098(4) Uani 0.514(10) 1 d D U P B 2
H45C H 0.4261 0.5619 0.4592 0.147 Uiso 0.514(10) 1 d R U P B 2
H45D H 0.4321 0.6079 0.5192 0.147 Uiso 0.514(10) 1 d R U P B 2
C46' C 0.5239(5) 0.5253(5) 0.4423(3) 0.094(4) Uani 0.514(10) 1 d D U P B 2
H46C H 0.5581 0.5537 0.4355 0.141 Uiso 0.514(10) 1 d R U P B 2
H46D H 0.5042 0.5226 0.4086 0.141 Uiso 0.514(10) 1 d R U P B 2
C47 C 1.11000(12) 0.1913(3) 0.29568(11) 0.0571(7) Uani 1 1 d . . . . .
C48 C 1.27269(14) 0.3219(4) 0.39648(16) 0.0865(12) Uani 1 1 d . . . . .
C49 C 0.72789(15) 0.3560(4) 0.39446(18) 0.0970(14) Uani 1 1 d . . . . .
C50 C 0.88308(12) 0.1953(3) 0.29682(11) 0.0566(7) Uani 1 1 d . . . . .
C51 C 0.60312(12) 0.6950(3) 0.29411(11) 0.0574(8) Uani 1 1 d . . . . .
C52 C 0.76510(15) 0.8477(4) 0.38961(17) 0.0940(14) Uani 1 1 d . . . . .
C53 C 0.22046(14) 0.8342(4) 0.40174(16) 0.0836(12) Uani 1 1 d . . . . .
C54 C 0.37632(13) 0.6928(3) 0.29876(11) 0.0577(8) Uani 1 1 d . . . . .
C55 C 1.07593(17) 0.2826(3) 0.26925(14) 0.0854(12) Uani 1 1 d . . . . .
H55A H 1.0616 0.2554 0.2352 0.128 Uiso 1 1 calc R U . . .
H55B H 1.0966 0.3480 0.2626 0.128 Uiso 1 1 calc R U . . .
H55C H 1.0483 0.3015 0.2934 0.128 Uiso 1 1 calc R U . . .
C56 C 1.07695(12) 0.0883(3) 0.30750(12) 0.0622(8) Uani 1 1 d . . . . .
H56A H 1.0973 0.0346 0.3279 0.093 Uiso 1 1 calc R U . . .
H56B H 1.0653 0.0553 0.2736 0.093 Uiso 1 1 calc R U . . .
H56C H 1.0474 0.1101 0.3285 0.093 Uiso 1 1 calc R U . . .
C57 C 1.15106(15) 0.1553(4) 0.25401(13) 0.0863(12) Uani 1 1 d . . . . .
H57A H 1.1728 0.0980 0.2698 0.129 Uiso 1 1 calc R U . . .
H57B H 1.1720 0.2189 0.2446 0.129 Uiso 1 1 calc R U . . .
H57C H 1.1340 0.1268 0.2216 0.129 Uiso 1 1 calc R U . . .
C58 C 1.28543(17) 0.3950(4) 0.3468(2) 0.1190(18) Uani 1 1 d . . . . .
H58A H 1.2718 0.3603 0.3141 0.179 Uiso 1 1 calc R U . . .
H58B H 1.3224 0.4027 0.3443 0.179 Uiso 1 1 calc R U . . .
H58C H 1.2700 0.4677 0.3511 0.179 Uiso 1 1 calc R U . . .
C59 C 1.29955(15) 0.2093(4) 0.39029(19) 0.1057(15) Uani 1 1 d . . . . .
H59A H 1.2945 0.1652 0.4227 0.159 Uiso 1 1 calc R U . . .
H59B H 1.3361 0.2210 0.3852 0.159 Uiso 1 1 calc R U . . .
H59C H 1.2851 0.1705 0.3591 0.159 Uiso 1 1 calc R U . . .
C60 C 1.29346(16) 0.3810(5) 0.4480(2) 0.138(2) Uani 1 1 d . U . . .
H60A H 1.2741 0.4487 0.4538 0.207 Uiso 1 1 calc R U . . .
H60B H 1.3295 0.3990 0.4436 0.207 Uiso 1 1 calc R U . . .
H60C H 1.2898 0.3324 0.4791 0.207 Uiso 1 1 calc R U . . .
C61 C 0.71073(17) 0.4193(5) 0.4451(2) 0.140(2) Uani 1 1 d . U . . .
H61A H 0.6735 0.4210 0.4460 0.210 Uiso 1 1 calc R U . . .
H61B H 0.7238 0.4947 0.4440 0.210 Uiso 1 1 calc R U . . .
H61C H 0.7241 0.3822 0.4774 0.210 Uiso 1 1 calc R U . . .
C62 C 0.69758(16) 0.2455(4) 0.39120(19) 0.1102(16) Uani 1 1 d . . . . .
H62A H 0.7069 0.2057 0.3586 0.165 Uiso 1 1 calc R U . . .
H62B H 0.6610 0.2611 0.3902 0.165 Uiso 1 1 calc R U . . .
H62C H 0.7059 0.2004 0.4228 0.165 Uiso 1 1 calc R U . . .
C63 C 0.71537(17) 0.4251(4) 0.3431(2) 0.1215(19) Uani 1 1 d . . . . .
H63A H 0.7278 0.3864 0.3115 0.182 Uiso 1 1 calc R U . . .
H63B H 0.7320 0.4970 0.3460 0.182 Uiso 1 1 calc R U . . .
H63C H 0.6784 0.4352 0.3397 0.182 Uiso 1 1 calc R U . . .
C64 C 0.92006(17) 0.2782(3) 0.26929(14) 0.0878(12) Uani 1 1 d . . . . .
H64A H 0.9500 0.2901 0.2926 0.132 Uiso 1 1 calc R U . . .
H64B H 0.9025 0.3483 0.2632 0.132 Uiso 1 1 calc R U . . .
H64C H 0.9308 0.2481 0.2348 0.132 Uiso 1 1 calc R U . . .
C65 C 0.84029(14) 0.1632(3) 0.25495(13) 0.0824(11) Uani 1 1 d . . . . .
H65A H 0.8558 0.1290 0.2236 0.124 Uiso 1 1 calc R U . . .
H65B H 0.8216 0.2293 0.2438 0.124 Uiso 1 1 calc R U . . .
H65C H 0.8167 0.1111 0.2714 0.124 Uiso 1 1 calc R U . . .
C66 C 0.91279(13) 0.0871(3) 0.31019(13) 0.0652(9) Uani 1 1 d . . . . .
H66A H 0.9443 0.1051 0.3299 0.098 Uiso 1 1 calc R U . . .
H66B H 0.9211 0.0492 0.2768 0.098 Uiso 1 1 calc R U . . .
H66C H 0.8916 0.0393 0.3322 0.098 Uiso 1 1 calc R U . . .
C67 C 0.56473(17) 0.7788(3) 0.26880(14) 0.0860(12) Uani 1 1 d . . . . .
H67A H 0.5488 0.7466 0.2366 0.129 Uiso 1 1 calc R U . . .
H67B H 0.5828 0.8462 0.2591 0.129 Uiso 1 1 calc R U . . .
H67C H 0.5384 0.7964 0.2948 0.129 Uiso 1 1 calc R U . . .
C68 C 0.57438(12) 0.5870(3) 0.30731(12) 0.0621(8) Uani 1 1 d . . . . .
H68A H 0.5972 0.5375 0.3274 0.093 Uiso 1 1 calc R U . . .
H68B H 0.5632 0.5514 0.2739 0.093 Uiso 1 1 calc R U . . .
H68C H 0.5447 0.6040 0.3290 0.093 Uiso 1 1 calc R U . . .
C69 C 0.64388(15) 0.6647(4) 0.25076(14) 0.0873(12) Uani 1 1 d . . . . .
H69A H 0.6680 0.6110 0.2659 0.131 Uiso 1 1 calc R U . . .
H69B H 0.6623 0.7312 0.2403 0.131 Uiso 1 1 calc R U . . .
H69C H 0.6267 0.6331 0.2191 0.131 Uiso 1 1 calc R U . . .
C70 C 0.77612(18) 0.9125(5) 0.3381(2) 0.131(2) Uani 1 1 d . . . . .
H70A H 0.7607 0.9856 0.3404 0.197 Uiso 1 1 calc R U . . .
H70B H 0.7617 0.8732 0.3071 0.197 Uiso 1 1 calc R U . . .
H70C H 0.8130 0.9198 0.3341 0.197 Uiso 1 1 calc R U . . .
C71 C 0.79442(17) 0.7356(5) 0.3869(2) 0.1133(17) Uani 1 1 d . . . . .
H71A H 0.8312 0.7494 0.3889 0.170 Uiso 1 1 calc R U . . .
H71B H 0.7859 0.6985 0.3530 0.170 Uiso 1 1 calc R U . . .
H71C H 0.7846 0.6889 0.4170 0.170 Uiso 1 1 calc R U . . .
C72 C 0.78555(17) 0.9082(5) 0.4401(2) 0.153(3) Uani 1 1 d . U . . .
H72A H 0.8227 0.9142 0.4385 0.230 Uiso 1 1 calc R U . . .
H72B H 0.7763 0.8669 0.4723 0.230 Uiso 1 1 calc R U . . .
H72C H 0.7706 0.9819 0.4416 0.230 Uiso 1 1 calc R U . . .
C73 C 0.20303(16) 0.8941(5) 0.4536(2) 0.131(2) Uani 1 1 d . U . . .
H73A H 0.2110 0.8482 0.4850 0.197 Uiso 1 1 calc R U . . .
H73B H 0.1662 0.9072 0.4514 0.197 Uiso 1 1 calc R U . . .
H73C H 0.2209 0.9645 0.4571 0.197 Uiso 1 1 calc R U . . .
C74 C 0.19224(15) 0.7226(4) 0.39602(19) 0.1029(15) Uani 1 1 d . . . . .
H74A H 0.2049 0.6832 0.3647 0.154 Uiso 1 1 calc R U . . .
H74B H 0.1556 0.7359 0.3914 0.154 Uiso 1 1 calc R U . . .
H74C H 0.1984 0.6784 0.4284 0.154 Uiso 1 1 calc R U . . .
C75 C 0.20589(16) 0.9087(4) 0.35302(19) 0.1118(17) Uani 1 1 d . . . . .
H75A H 0.2177 0.9839 0.3600 0.168 Uiso 1 1 calc R U . . .
H75B H 0.1688 0.9088 0.3478 0.168 Uiso 1 1 calc R U . . .
H75C H 0.2220 0.8804 0.3206 0.168 Uiso 1 1 calc R U . . .
C76 C 0.40921(17) 0.7832(3) 0.27079(13) 0.0844(12) Uani 1 1 d . . . . .
H76A H 0.4372 0.8054 0.2950 0.127 Uiso 1 1 calc R U . . .
H76B H 0.3878 0.8471 0.2624 0.127 Uiso 1 1 calc R U . . .
H76C H 0.4231 0.7535 0.2376 0.127 Uiso 1 1 calc R U . . .
C77 C 0.33315(15) 0.6569(3) 0.25826(13) 0.0821(11) Uani 1 1 d . . . . .
H77A H 0.3482 0.6173 0.2282 0.123 Uiso 1 1 calc R U . . .
H77B H 0.3152 0.7222 0.2447 0.123 Uiso 1 1 calc R U . . .
H77C H 0.3091 0.6087 0.2765 0.123 Uiso 1 1 calc R U . . .
C78 C 0.40987(14) 0.5892(3) 0.30989(13) 0.0694(9) Uani 1 1 d . . . . .
H78A H 0.4415 0.6113 0.3284 0.104 Uiso 1 1 calc R U . . .
H78B H 0.4180 0.5537 0.2758 0.104 Uiso 1 1 calc R U . . .
H78C H 0.3912 0.5376 0.3325 0.104 Uiso 1 1 calc R U . . .
N1 N 1.05314(8) 0.34437(16) 0.49807(8) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.95030(8) 0.35029(16) 0.49802(8) 0.0382(5) Uani 1 1 d . . . . .
N3 N 0.54756(8) 0.85070(16) 0.49704(8) 0.0394(5) Uani 1 1 d . . . . .
N4 N 0.44496(8) 0.84452(16) 0.49966(8) 0.0395(5) Uani 1 1 d . . . . .
N5 N 1.00031(8) 0.10100(16) 0.48067(8) 0.0378(5) Uani 1 1 d D . . . .
N6 N 0.49816(8) 0.60088(16) 0.48090(8) 0.0372(5) Uani 1 1 d D . . . .
O1 O 1.05388(7) 0.25333(15) 0.39075(7) 0.0469(4) Uani 1 1 d . . . . .
O2 O 0.94365(7) 0.25335(15) 0.39119(7) 0.0481(4) Uani 1 1 d . . . . .
O3 O 0.54797(7) 0.75364(15) 0.39027(7) 0.0466(4) Uani 1 1 d . . . . .
O4 O 0.43781(7) 0.75306(15) 0.39256(7) 0.0472(4) Uani 1 1 d . . . . .
Zn1 Zn 1.00005(2) 0.26862(2) 0.44522(2) 0.03696(9) Uani 1 1 d . . . . .
Zn2 Zn 0.49507(2) 0.76857(2) 0.44546(2) 0.03677(9) Uani 1 1 d . . . . .


_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
C1 O1 1.296(3) . ?
C1 C6 1.431(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.364(4) . ?
C2 C47 1.542(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.370(4) . ?
C4 C48 1.531(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.438(4) . ?
C7 N1 1.295(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.403(4) . ?
C8 N1 1.416(3) . ?
C9 C10 1.378(4) . ?
C10 C11 1.374(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.393(3) . ?
C13 N2 1.413(3) . ?
C14 N2 1.292(3) . ?
C14 C15 1.434(3) . ?
C15 C16 1.421(4) . ?
C15 C20 1.424(4) . ?
C16 C17 1.369(4) . ?
C17 C18 1.401(4) . ?
C17 C49 1.541(5) . ?
C18 C19 1.370(4) . ?
C19 C20 1.439(3) . ?
C19 C50 1.532(4) . ?
C20 O2 1.292(3) . ?
C21 O3 1.287(3) . ?
C21 C26 1.434(4) . ?
C21 C22 1.440(4) . ?
C22 C23 1.370(4) . ?
C22 C51 1.538(4) . ?
C23 C24 1.415(4) . ?
C24 C25 1.360(4) . ?
C24 C52 1.546(5) . ?
C25 C26 1.414(4) . ?
C26 C27 1.432(3) . ?
C27 N3 1.296(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.411(4) . ?
C28 N3 1.411(3) . ?
C29 C30 1.377(4) . ?
C30 C31 1.378(4) . ?
C31 C32 1.375(4) . ?
C32 C33 1.390(3) . ?
C33 N4 1.413(3) . ?
C34 N4 1.292(3) . ?
C34 C35 1.433(3) . ?
C35 C36 1.416(4) . ?
C35 C40 1.435(4) . ?
C36 C37 1.367(4) . ?
C37 C38 1.412(4) . ?
C37 C53 1.527(4) . ?
C38 C39 1.369(4) . ?
C39 C40 1.447(3) . ?
C39 C54 1.536(4) . ?
C40 O4 1.291(3) . ?
C41 N5 1.477(6) . ?
C42 N5 1.471(6) . ?
C43 N5 1.416(6) . ?
C41' N5 1.413(6) . ?
C42' N5 1.483(6) . ?
C43' N5 1.467(6) . ?
C44 N6 1.422(6) . ?
C45 N6 1.470(6) . ?
C46 N6 1.477(6) . ?
C44' N6 1.463(6) . ?
C45' N6 1.429(7) . ?
C46' N6 1.470(6) . ?
C47 C56 1.524(4) . ?
C47 C55 1.532(4) . ?
C47 C57 1.540(4) . ?
C48 C59 1.518(6) . ?
C48 C58 1.533(6) . ?
C48 C60 1.529(5) . ?
C49 C61 1.521(5) . ?
C49 C63 1.529(6) . ?
C49 C62 1.531(6) . ?
C50 C66 1.531(4) . ?
C50 C65 1.537(4) . ?
C50 C64 1.535(5) . ?
C51 C68 1.522(4) . ?
C51 C67 1.527(5) . ?
C51 C69 1.546(4) . ?
C52 C70 1.506(6) . ?
C52 C72 1.514(5) . ?
C52 C71 1.536(6) . ?
C53 C74 1.520(6) . ?
C53 C75 1.526(6) . ?
C53 C73 1.529(5) . ?
C54 C78 1.528(4) . ?
C54 C77 1.534(4) . ?
C54 C76 1.537(4) . ?
N1 Zn1 2.069(2) . ?
N2 Zn1 2.075(2) . ?
N3 Zn2 2.075(2) . ?
N4 Zn2 2.072(2) . ?
N5 Zn1 2.1768(19) . ?
N6 Zn2 2.1783(19) . ?
O1 Zn1 1.9459(18) . ?
O2 Zn1 1.9514(17) . ?
O3 Zn2 1.9404(18) . ?
O4 Zn2 1.9499(18) . ?

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 C1 C6 123.1(2) . . ?
O1 C1 C2 119.4(2) . . ?
C6 C1 C2 117.5(2) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C47 121.8(3) . . ?
C1 C2 C47 119.9(3) . . ?
C2 C3 C4 125.5(3) . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 C48 124.6(3) . . ?
C3 C4 C48 119.3(3) . . ?
C4 C5 C6 122.5(3) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 116.1(2) . . ?
C1 C6 C7 123.8(2) . . ?
N1 C7 C6 126.5(2) . . ?
C9 C8 C13 118.9(2) . . ?
C9 C8 N1 124.9(2) . . ?
C13 C8 N1 116.1(2) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 120.6(2) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C13 120.4(3) . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 N2 124.4(2) . . ?
C8 C13 N2 116.0(2) . . ?
N2 C14 C15 126.8(2) . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 C14 115.5(3) . . ?
C20 C15 C14 124.6(2) . . ?
C17 C16 C15 121.9(3) . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C49 123.7(3) . . ?
C18 C17 C49 119.3(3) . . ?
C19 C18 C17 125.0(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C50 121.7(2) . . ?
C20 C19 C50 120.1(3) . . ?
O2 C20 C15 122.9(2) . . ?
O2 C20 C19 119.1(2) . . ?
C15 C20 C19 118.0(3) . . ?
O3 C21 C26 123.0(2) . . ?
O3 C21 C22 119.6(2) . . ?
C26 C21 C22 117.3(3) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 C51 121.5(3) . . ?
C21 C22 C51 119.9(3) . . ?
C22 C23 C24 124.8(3) . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 C52 124.6(3) . . ?
C23 C24 C52 118.9(3) . . ?
C24 C25 C26 122.7(3) . . ?
C25 C26 C27 115.8(2) . . ?
C25 C26 C21 120.1(3) . . ?
C27 C26 C21 124.1(2) . . ?
N3 C27 C26 127.2(2) . . ?
C29 C28 C33 119.4(2) . . ?
C29 C28 N3 124.6(2) . . ?
C33 C28 N3 116.0(2) . . ?
C30 C29 C28 119.9(3) . . ?
C31 C30 C29 120.7(2) . . ?
C32 C31 C30 120.2(3) . . ?
C31 C32 C33 120.8(3) . . ?
C32 C33 C28 119.0(2) . . ?
C32 C33 N4 125.3(2) . . ?
C28 C33 N4 115.7(2) . . ?
N4 C34 C35 127.0(2) . . ?
C36 C35 C34 116.3(3) . . ?
C36 C35 C40 120.0(2) . . ?
C34 C35 C40 123.7(2) . . ?
C37 C36 C35 122.5(3) . . ?
C36 C37 C38 116.5(3) . . ?
C36 C37 C53 124.5(3) . . ?
C38 C37 C53 118.9(3) . . ?
C39 C38 C37 125.1(3) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 C54 122.0(2) . . ?
C40 C39 C54 119.6(3) . . ?
O4 C40 C35 123.0(2) . . ?
O4 C40 C39 119.5(2) . . ?
C35 C40 C39 117.5(3) . . ?
C56 C47 C55 109.6(3) . . ?
C56 C47 C57 107.0(3) . . ?
C55 C47 C57 108.3(3) . . ?
C56 C47 C2 111.5(2) . . ?
C55 C47 C2 108.9(3) . . ?
C57 C47 C2 111.5(3) . . ?
C59 C48 C4 109.8(3) . . ?
C59 C48 C58 108.6(3) . . ?
C4 C48 C58 108.9(4) . . ?
C59 C48 C60 109.6(4) . . ?
C4 C48 C60 111.7(3) . . ?
C58 C48 C60 108.2(4) . . ?
C61 C49 C63 109.8(4) . . ?
C61 C49 C62 108.3(4) . . ?
C63 C49 C62 108.7(3) . . ?
C61 C49 C17 111.9(3) . . ?
C63 C49 C17 108.6(4) . . ?
C62 C49 C17 109.5(4) . . ?
C66 C50 C19 111.6(2) . . ?
C66 C50 C65 106.3(3) . . ?
C19 C50 C65 112.1(3) . . ?
C66 C50 C64 108.9(3) . . ?
C19 C50 C64 109.6(3) . . ?
C65 C50 C64 108.2(3) . . ?
C68 C51 C67 109.0(3) . . ?
C68 C51 C22 111.7(2) . . ?
C67 C51 C22 109.2(3) . . ?
C68 C51 C69 106.6(3) . . ?
C67 C51 C69 108.5(3) . . ?
C22 C51 C69 111.8(3) . . ?
C70 C52 C72 111.5(4) . . ?
C70 C52 C71 108.0(4) . . ?
C72 C52 C71 106.6(4) . . ?
C70 C52 C24 109.8(4) . . ?
C72 C52 C24 111.7(3) . . ?
C71 C52 C24 109.1(3) . . ?
C74 C53 C75 109.1(3) . . ?
C74 C53 C37 109.2(3) . . ?
C75 C53 C37 109.6(4) . . ?
C74 C53 C73 109.7(4) . . ?
C75 C53 C73 107.6(4) . . ?
C37 C53 C73 111.6(3) . . ?
C78 C54 C39 112.3(2) . . ?
C78 C54 C77 106.8(3) . . ?
C39 C54 C77 111.6(3) . . ?
C78 C54 C76 109.3(3) . . ?
C39 C54 C76 108.8(3) . . ?
C77 C54 C76 107.9(3) . . ?
C7 N1 C8 122.3(2) . . ?
C7 N1 Zn1 124.76(17) . . ?
C8 N1 Zn1 112.92(16) . . ?
C14 N2 C13 123.0(2) . . ?
C14 N2 Zn1 124.07(17) . . ?
C13 N2 Zn1 112.94(16) . . ?
C27 N3 C28 123.2(2) . . ?
C27 N3 Zn2 123.56(17) . . ?
C28 N3 Zn2 113.21(16) . . ?
C34 N4 C33 122.1(2) . . ?
C34 N4 Zn2 124.72(17) . . ?
C33 N4 Zn2 113.18(16) . . ?
C41' N5 C43' 110.1(5) . . ?
C43 N5 C42 109.3(5) . . ?
C43 N5 C41 109.4(5) . . ?
C42 N5 C41 105.2(5) . . ?
C41' N5 C42' 108.9(5) . . ?
C43' N5 C42' 105.0(5) . . ?
C41' N5 Zn1 111.9(3) . . ?
C43 N5 Zn1 111.5(3) . . ?
C43' N5 Zn1 112.2(3) . . ?
C42 N5 Zn1 109.1(3) . . ?
C41 N5 Zn1 112.1(3) . . ?
C42' N5 Zn1 108.4(3) . . ?
C45' N6 C44' 108.4(6) . . ?
C45' N6 C46' 109.9(6) . . ?
C44' N6 C46' 105.7(6) . . ?
C44 N6 C46 108.4(6) . . ?
C44 N6 C45 110.8(7) . . ?
C46 N6 C45 105.9(6) . . ?
C44 N6 Zn2 110.5(3) . . ?
C45' N6 Zn2 111.1(3) . . ?
C44' N6 Zn2 112.9(3) . . ?
C46' N6 Zn2 108.8(3) . . ?
C46 N6 Zn2 108.8(3) . . ?
C45 N6 Zn2 112.3(3) . . ?
C1 O1 Zn1 131.19(16) . . ?
C20 O2 Zn1 131.10(16) . . ?
C21 O3 Zn2 131.30(16) . . ?
C40 O4 Zn2 131.61(16) . . ?
O1 Zn1 O2 93.41(8) . . ?
O1 Zn1 N1 89.81(8) . . ?
O2 Zn1 N1 159.45(8) . . ?
O1 Zn1 N2 157.36(8) . . ?
O2 Zn1 N2 90.22(8) . . ?
N1 Zn1 N2 79.39(8) . . ?
O1 Zn1 N5 100.87(8) . . ?
O2 Zn1 N5 100.37(8) . . ?
N1 Zn1 N5 98.93(8) . . ?
N2 Zn1 N5 100.43(8) . . ?
O3 Zn2 O4 93.60(8) . . ?
O3 Zn2 N4 159.34(8) . . ?
O4 Zn2 N4 89.58(8) . . ?
O3 Zn2 N3 90.43(8) . . ?
O4 Zn2 N3 157.22(8) . . ?
N4 Zn2 N3 79.18(8) . . ?
O3 Zn2 N6 99.83(8) . . ?
O4 Zn2 N6 101.40(8) . . ?
N4 Zn2 N6 99.54(8) . . ?
N3 Zn2 N6 99.97(8) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.054


# END OF CIF

####################################################################### 
# 
# 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_1-283K
_database_code_depnum_ccdc_archive 'CCDC 2032948'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.6658(7)
_cell_length_b                   11.9465(3)
_cell_length_c                   24.4857(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.355(2)
_cell_angle_gamma                90
_cell_volume                     7505.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    75181
_cell_measurement_theta_min      2.486
_cell_measurement_theta_max      30.608

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      283(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75181
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_max         30.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23100
_reflns_number_gt                12048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+2.7886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18452
_refine_ls_number_parameters     991
_refine_ls_number_restraints     1243
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.10458(9) 0.21933(18) 0.39358(9) 0.0435(5) Uani 1 1 d . U . . .
C2 C -0.13880(10) 0.24530(19) 0.34790(10) 0.0509(6) Uani 1 1 d . U . . .
C3 C -0.19012(11) 0.2146(2) 0.35077(11) 0.0644(7) Uani 1 1 d . U . . .
H3 H -0.2122 0.2340 0.3216 0.077 Uiso 1 1 calc R U . . .
C4 C -0.21201(11) 0.1560(3) 0.39455(12) 0.0704(8) Uani 1 1 d . U . . .
C5 C -0.17938(10) 0.1318(2) 0.43771(11) 0.0617(7) Uani 1 1 d . U . . .
H5 H -0.1927 0.0936 0.4674 0.074 Uiso 1 1 calc DR U . . .
C6 C -0.12611(9) 0.16239(19) 0.43905(10) 0.0474(5) Uani 1 1 d . U . . .
C7 C -0.09672(9) 0.12958(18) 0.48689(9) 0.0452(5) Uani 1 1 d . U . . .
H7 H -0.1148 0.0907 0.5133 0.054 Uiso 1 1 calc R U . . .
C8 C -0.02240(8) 0.10993(16) 0.54569(8) 0.0381(4) Uani 1 1 d . U . . .
C9 C -0.04760(9) 0.06964(19) 0.59159(9) 0.0488(5) Uani 1 1 d . U . . .
H9 H -0.0838 0.0658 0.5915 0.059 Uiso 1 1 calc R U . . .
C10 C -0.01924(10) 0.0355(2) 0.63706(10) 0.0562(6) Uani 1 1 d . U . . .
H10 H -0.0363 0.0072 0.6671 0.067 Uiso 1 1 calc R U . . .
C11 C 0.03437(10) 0.0430(2) 0.63821(10) 0.0539(6) Uani 1 1 d . U . . .
H11 H 0.0533 0.0201 0.6691 0.065 Uiso 1 1 calc R U . . .
C12 C 0.05993(9) 0.08440(19) 0.59366(9) 0.0483(5) Uani 1 1 d . U . . .
H12 H 0.0961 0.0904 0.5949 0.058 Uiso 1 1 calc R U . . .
C13 C 0.03225(8) 0.11727(17) 0.54681(8) 0.0393(5) Uani 1 1 d . U . . .
C14 C 0.10433(9) 0.15204(18) 0.49007(9) 0.0452(5) Uani 1 1 d . U . . .
H14 H 0.1250 0.1208 0.5178 0.054 Uiso 1 1 calc R U . . .
C15 C 0.13026(9) 0.18817(19) 0.44220(9) 0.0468(5) Uani 1 1 d . U . . .
C16 C 0.18517(10) 0.1735(2) 0.44298(11) 0.0598(7) Uani 1 1 d . U . . .
H16 H 0.2013 0.1426 0.4739 0.072 Uiso 1 1 calc R U . . .
C17 C 0.21498(10) 0.2031(2) 0.39999(11) 0.0643(7) Uani 1 1 d . U . . .
C18 C 0.18865(11) 0.2492(2) 0.35413(11) 0.0615(7) Uani 1 1 d . U . . .
H18 H 0.2087 0.2707 0.3248 0.074 Uiso 1 1 calc R U . . .
C19 C 0.13592(10) 0.2648(2) 0.34928(10) 0.0508(6) Uani 1 1 d . U . . .
C20 C 0.10437(9) 0.23407(18) 0.39481(9) 0.0446(5) Uani 1 1 d . U . . .
C21 C 0.59316(9) 0.72105(18) 0.39035(9) 0.0444(5) Uani 1 1 d . U . . .
C22 C 0.62365(10) 0.7462(2) 0.34343(10) 0.0523(6) Uani 1 1 d . U . . .
C23 C 0.67550(11) 0.7187(2) 0.34498(11) 0.0673(8) Uani 1 1 d . U . . .
H23 H 0.6950 0.7375 0.3148 0.081 Uiso 1 1 calc R U . . .
C24 C 0.70139(10) 0.6644(2) 0.38864(12) 0.0685(8) Uani 1 1 d . U . . .
C25 C 0.67244(10) 0.6404(2) 0.43310(11) 0.0593(7) Uani 1 1 d . U . . .
H25 H 0.6885 0.6051 0.4629 0.071 Uiso 1 1 calc R U . . .
C26 C 0.61886(9) 0.66711(19) 0.43570(9) 0.0466(5) Uani 1 1 d . U . . .
C27 C 0.59377(9) 0.63389(17) 0.48465(9) 0.0443(5) Uani 1 1 d . U . . .
H27 H 0.6145 0.5987 0.5111 0.053 Uiso 1 1 calc R U . . .
C28 C 0.52354(8) 0.60963(16) 0.54517(8) 0.0384(4) Uani 1 1 d . U . . .
C29 C 0.55202(9) 0.56716(19) 0.58993(9) 0.0470(5) Uani 1 1 d . U . . .
H29 H 0.5881 0.5610 0.5882 0.056 Uiso 1 1 calc R U . . .
C30 C 0.52738(10) 0.5344(2) 0.63650(10) 0.0542(6) Uani 1 1 d . U . . .
H30 H 0.5467 0.5052 0.6658 0.065 Uiso 1 1 calc R U . . .
C31 C 0.47392(10) 0.5449(2) 0.63977(10) 0.0551(6) Uani 1 1 d . U . . .
H31 H 0.4574 0.5234 0.6715 0.066 Uiso 1 1 calc R U . . .
C32 C 0.44501(9) 0.58695(19) 0.59636(9) 0.0491(5) Uani 1 1 d . U . . .
H32 H 0.4091 0.5949 0.5992 0.059 Uiso 1 1 calc R U . . .
C33 C 0.46915(8) 0.61762(16) 0.54833(8) 0.0382(5) Uani 1 1 d . U . . .
C34 C 0.39300(9) 0.64733(18) 0.49328(9) 0.0448(5) Uani 1 1 d . U . . .
H34 H 0.3749 0.6128 0.5211 0.054 Uiso 1 1 calc R U . . .
C35 C 0.36299(9) 0.68210(19) 0.44645(10) 0.0471(5) Uani 1 1 d . U . . .
C36 C 0.30855(9) 0.6619(2) 0.44832(11) 0.0596(6) Uani 1 1 d . U . . .
H36 H 0.2952 0.6286 0.4793 0.072 Uiso 1 1 calc R U . . .
C37 C 0.27522(10) 0.6896(2) 0.40632(12) 0.0632(7) Uani 1 1 d . U . . .
C38 C 0.29730(10) 0.7383(2) 0.35991(11) 0.0597(6) Uani 1 1 d . U . . .
H38 H 0.2749 0.7584 0.3312 0.072 Uiso 1 1 calc R U . . .
C39 C 0.34946(10) 0.75852(19) 0.35397(10) 0.0508(6) Uani 1 1 d . U . . .
C40 C 0.38464(9) 0.73003(18) 0.39861(9) 0.0439(5) Uani 1 1 d . U . . .
C41 C -0.0497(2) 0.4326(5) 0.4949(5) 0.089(3) Uani 0.504(8) 1 d . U P A 1
H41A H -0.0633 0.3801 0.5206 0.107 Uiso 0.504(8) 1 d R U P A 1
H41B H -0.0717 0.4339 0.4627 0.107 Uiso 0.504(8) 1 d R U P A 1
C42 C 0.0360(4) 0.4083(5) 0.5297(3) 0.090(3) Uani 0.504(8) 1 d . U P A 1
H42A H 0.0706 0.3864 0.5204 0.108 Uiso 0.504(8) 1 d R U P A 1
H42B H 0.0233 0.3593 0.5575 0.108 Uiso 0.504(8) 1 d R U P A 1
C43 C 0.0222(4) 0.4788(4) 0.4417(3) 0.077(3) Uani 0.504(8) 1 d . U P A 1
H43A H 0.0568 0.4553 0.4327 0.092 Uiso 0.504(8) 1 d R U P A 1
H43B H 0.0006 0.4803 0.4092 0.092 Uiso 0.504(8) 1 d R U P A 1
C44 C 0.4468(2) 0.9447(6) 0.4909(5) 0.094(4) Uani 0.495(9) 1 d . U P B 1
H44A H 0.4295 0.8970 0.5163 0.113 Uiso 0.495(9) 1 d R U P B 1
H44B H 0.4267 0.9482 0.4574 0.113 Uiso 0.495(9) 1 d R U P B 1
C45 C 0.5276(4) 0.9027(5) 0.5321(3) 0.085(3) Uani 0.495(9) 1 d . U P B 1
H45A H 0.5619 0.8734 0.5262 0.102 Uiso 0.495(9) 1 d R U P B 1
H45B H 0.5105 0.8574 0.5587 0.102 Uiso 0.495(9) 1 d R U P B 1
C46 C 0.5242(4) 0.9729(5) 0.4430(3) 0.096(4) Uani 0.495(9) 1 d . U P B 1
H46A H 0.5581 0.9433 0.4359 0.116 Uiso 0.495(9) 1 d R U P B 1
H46B H 0.5041 0.9764 0.4094 0.116 Uiso 0.495(9) 1 d R U P B 1
C47 C -0.11732(11) 0.3025(2) 0.29692(10) 0.0598(6) Uani 1 1 d . U . . .
C48 C -0.27016(13) 0.1256(3) 0.39190(15) 0.1016(12) Uani 1 1 d D U . . .
C49 C 0.27434(11) 0.1884(3) 0.39841(13) 0.0864(10) Uani 1 1 d D U . . .
C50 C 0.11005(11) 0.3094(2) 0.29625(10) 0.0589(6) Uani 1 1 d . U . . .
C51 C 0.59786(10) 0.8004(2) 0.29260(10) 0.0595(7) Uani 1 1 d . U . . .
C52 C 0.75957(12) 0.6360(3) 0.38501(14) 0.0923(11) Uani 1 1 d D U . . .
C53 C 0.21613(11) 0.6702(3) 0.40655(14) 0.0855(10) Uani 1 1 d D U . . .
C54 C 0.37068(11) 0.8056(2) 0.30052(10) 0.0592(6) Uani 1 1 d . U . . .
C55 C -0.07892(15) 0.2229(3) 0.27003(13) 0.0920(11) Uani 1 1 d . U . . .
H55A H -0.0506 0.2070 0.2951 0.138 Uiso 1 1 calc R U . . .
H55B H -0.0657 0.2572 0.2377 0.138 Uiso 1 1 calc R U . . .
H55C H -0.0964 0.1544 0.2603 0.138 Uiso 1 1 calc R U . . .
C56 C -0.08973(11) 0.4121(2) 0.31114(12) 0.0702(8) Uani 1 1 d . U . . .
H56A H -0.1126 0.4591 0.3314 0.105 Uiso 1 1 calc R U . . .
H56B H -0.0803 0.4496 0.2781 0.105 Uiso 1 1 calc R U . . .
H56C H -0.0589 0.3967 0.3328 0.105 Uiso 1 1 calc R U . . .
C57 C -0.16086(13) 0.3316(3) 0.25487(12) 0.0883(10) Uani 1 1 d . U . . .
H57A H -0.1788 0.2644 0.2440 0.133 Uiso 1 1 calc R U . . .
H57B H -0.1459 0.3658 0.2235 0.133 Uiso 1 1 calc R U . . .
H57C H -0.1850 0.3825 0.2710 0.133 Uiso 1 1 calc R U . . .
C58 C -0.28122(18) 0.0594(5) 0.3396(2) 0.134(2) Uani 0.947(7) 1 d D U P C 1
H58A H -0.2712 0.1030 0.3086 0.201 Uiso 0.947(7) 1 d R U P C 1
H58B H -0.2617 -0.0091 0.3406 0.201 Uiso 0.947(7) 1 d R U P C 1
H58C H -0.3178 0.0428 0.3366 0.201 Uiso 0.947(7) 1 d R U P C 1
C59 C -0.30280(16) 0.2341(4) 0.3895(2) 0.1207(18) Uani 0.947(7) 1 d D U P C 1
H59A H -0.2929 0.2779 0.3586 0.181 Uiso 0.947(7) 1 d R U P C 1
H59B H -0.3391 0.2154 0.3860 0.181 Uiso 0.947(7) 1 d R U P C 1
H59C H -0.2968 0.2764 0.4224 0.181 Uiso 0.947(7) 1 d R U P C 1
C60 C -0.28607(17) 0.0568(6) 0.4411(2) 0.156(3) Uani 0.947(7) 1 d D U P C 1
H60A H -0.2791 0.0984 0.4739 0.235 Uiso 0.947(7) 1 d R U P C 1
H60B H -0.3226 0.0401 0.4381 0.235 Uiso 0.947(7) 1 d R U P C 1
H60C H -0.2665 -0.0118 0.4421 0.235 Uiso 0.947(7) 1 d R U P C 1
C61 C 0.2897(9) 0.1036(18) 0.3547(8) 0.123(6) Uani 0.52(5) 1 d D U P D 1
H61A H 0.2764 0.1274 0.3197 0.184 Uiso 0.52(5) 1 d R U P D 1
H61B H 0.3270 0.0982 0.3538 0.184 Uiso 0.52(5) 1 d R U P D 1
H61C H 0.2754 0.0318 0.3635 0.184 Uiso 0.52(5) 1 d R U P D 1
C62 C 0.2959(5) 0.149(2) 0.4540(6) 0.112(4) Uani 0.52(5) 1 d D U P D 1
H62A H 0.3330 0.1402 0.4523 0.168 Uiso 0.52(5) 1 d R U P D 1
H62B H 0.2879 0.2035 0.4814 0.168 Uiso 0.52(5) 1 d R U P D 1
H62C H 0.2803 0.0786 0.4632 0.168 Uiso 0.52(5) 1 d R U P D 1
C63 C 0.3025(8) 0.2998(10) 0.3866(9) 0.107(4) Uani 0.52(5) 1 d D U P D 1
H63A H 0.2904 0.3286 0.3520 0.161 Uiso 0.52(5) 1 d R U P D 1
H63B H 0.2952 0.3530 0.4148 0.161 Uiso 0.52(5) 1 d R U P D 1
H63C H 0.3394 0.2868 0.3857 0.161 Uiso 0.52(5) 1 d R U P D 1
C64 C 0.07743(15) 0.2159(3) 0.27013(12) 0.0877(10) Uani 1 1 d . U . . .
H64A H 0.0503 0.1945 0.2944 0.132 Uiso 1 1 calc R U . . .
H64B H 0.0993 0.1525 0.2633 0.132 Uiso 1 1 calc R U . . .
H64C H 0.0622 0.2419 0.2363 0.132 Uiso 1 1 calc R U . . .
C65 C 0.15072(13) 0.3469(3) 0.25513(12) 0.0928(11) Uani 1 1 d . U . . .
H65A H 0.1334 0.3759 0.2230 0.139 Uiso 1 1 calc R U . . .
H65B H 0.1719 0.2841 0.2454 0.139 Uiso 1 1 calc R U . . .
H65C H 0.1724 0.4041 0.2713 0.139 Uiso 1 1 calc R U . . .
C66 C 0.07555(11) 0.4108(2) 0.30687(11) 0.0660(7) Uani 1 1 d . U . . .
H66A H 0.0475 0.3892 0.3299 0.099 Uiso 1 1 calc R U . . .
H66B H 0.0616 0.4387 0.2728 0.099 Uiso 1 1 calc R U . . .
H66C H 0.0959 0.4682 0.3246 0.099 Uiso 1 1 calc R U . . .
C67 C 0.55698(15) 0.7203(3) 0.26866(12) 0.0888(10) Uani 1 1 d . U . . .
H67A H 0.5310 0.7057 0.2954 0.133 Uiso 1 1 calc R U . . .
H67B H 0.5734 0.6513 0.2587 0.133 Uiso 1 1 calc R U . . .
H67C H 0.5408 0.7535 0.2369 0.133 Uiso 1 1 calc R U . . .
C68 C 0.63739(13) 0.8256(3) 0.24833(12) 0.0959(12) Uani 1 1 d . U . . .
H68A H 0.6199 0.8605 0.2177 0.144 Uiso 1 1 calc R U . . .
H68B H 0.6532 0.7570 0.2368 0.144 Uiso 1 1 calc R U . . .
H68C H 0.6638 0.8750 0.2628 0.144 Uiso 1 1 calc R U . . .
C69 C 0.57185(11) 0.9113(2) 0.30663(11) 0.0669(7) Uani 1 1 d . U . . .
H69A H 0.5968 0.9594 0.3247 0.100 Uiso 1 1 calc R U . . .
H69B H 0.5433 0.8977 0.3303 0.100 Uiso 1 1 calc R U . . .
H69C H 0.5592 0.9466 0.2737 0.100 Uiso 1 1 calc R U . . .
C70 C 0.7586(6) 0.5008(7) 0.3890(8) 0.104(6) Uani 0.225(6) 1 d D U P E 1
H70A H 0.7391 0.4711 0.3584 0.156 Uiso 0.225(6) 1 d R U P E 1
H70B H 0.7936 0.4726 0.3885 0.156 Uiso 0.225(6) 1 d R U P E 1
H70C H 0.7426 0.4786 0.4223 0.156 Uiso 0.225(6) 1 d R U P E 1
C71 C 0.7902(6) 0.675(2) 0.4335(7) 0.144(9) Uani 0.225(6) 1 d D U P E 1
H71A H 0.7717 0.6586 0.4661 0.216 Uiso 0.225(6) 1 d R U P E 1
H71B H 0.8234 0.6383 0.4348 0.216 Uiso 0.225(6) 1 d R U P E 1
H71C H 0.7954 0.7547 0.4309 0.216 Uiso 0.225(6) 1 d R U P E 1
C72 C 0.7812(8) 0.6534(18) 0.3296(5) 0.128(8) Uani 0.225(6) 1 d D U P E 1
H72A H 0.7574 0.6239 0.3024 0.192 Uiso 0.225(6) 1 d R U P E 1
H72B H 0.7861 0.7321 0.3235 0.192 Uiso 0.225(6) 1 d R U P E 1
H72C H 0.8141 0.6157 0.3274 0.192 Uiso 0.225(6) 1 d R U P E 1
C73 C 0.1994(10) 0.5960(13) 0.3582(5) 0.090(5) Uani 0.43(5) 1 d D U P F 1
H73A H 0.2148 0.5232 0.3625 0.135 Uiso 0.43(5) 1 d R U P F 1
H73B H 0.1621 0.5891 0.3570 0.135 Uiso 0.43(5) 1 d R U P F 1
H73C H 0.2108 0.6291 0.3248 0.135 Uiso 0.43(5) 1 d R U P F 1
C74 C 0.1907(11) 0.7853(12) 0.3983(9) 0.084(4) Uani 0.43(5) 1 d D U P F 1
H74A H 0.2006 0.8335 0.4282 0.126 Uiso 0.43(5) 1 d R U P F 1
H74B H 0.2022 0.8173 0.3647 0.126 Uiso 0.43(5) 1 d R U P F 1
H74C H 0.1535 0.7773 0.3969 0.126 Uiso 0.43(5) 1 d R U P F 1
C75 C 0.1954(10) 0.6221(17) 0.4599(5) 0.096(5) Uani 0.43(5) 1 d D U P F 1
H75A H 0.2061 0.6692 0.4899 0.144 Uiso 0.43(5) 1 d R U P F 1
H75B H 0.1580 0.6190 0.4576 0.144 Uiso 0.43(5) 1 d R U P F 1
H75C H 0.2090 0.5480 0.4656 0.144 Uiso 0.43(5) 1 d R U P F 1
C76 C 0.40242(14) 0.7137(3) 0.27255(12) 0.0851(10) Uani 1 1 d . U . . .
H76A H 0.4325 0.6956 0.2949 0.128 Uiso 1 1 calc R U . . .
H76B H 0.4134 0.7400 0.2376 0.128 Uiso 1 1 calc R U . . .
H76C H 0.3812 0.6481 0.2676 0.128 Uiso 1 1 calc R U . . .
C77 C 0.40524(12) 0.9086(2) 0.31033(12) 0.0732(8) Uani 1 1 d . U . . .
H77A H 0.3869 0.9623 0.3318 0.110 Uiso 1 1 calc R U . . .
H77B H 0.4138 0.9414 0.2759 0.110 Uiso 1 1 calc R U . . .
H77C H 0.4367 0.8866 0.3294 0.110 Uiso 1 1 calc R U . . .
C78 C 0.32650(13) 0.8420(3) 0.26073(12) 0.0854(10) Uani 1 1 d . U . . .
H78A H 0.3053 0.7783 0.2513 0.128 Uiso 1 1 calc R U . . .
H78B H 0.3412 0.8724 0.2282 0.128 Uiso 1 1 calc R U . . .
H78C H 0.3055 0.8978 0.2778 0.128 Uiso 1 1 calc R U . . .
C41' C -0.0220(4) 0.4008(5) 0.5353(3) 0.083(3) Uani 0.496(8) 1 d . U P A 2
H41C H -0.0567 0.3706 0.5330 0.099 Uiso 0.496(8) 1 d R U P A 2
H41D H -0.0009 0.3558 0.5596 0.099 Uiso 0.496(8) 1 d R U P A 2
C42' C 0.0512(2) 0.4460(5) 0.4833(5) 0.090(4) Uani 0.496(8) 1 d . U P A 2
H42C H 0.0658 0.4458 0.4475 0.108 Uiso 0.496(8) 1 d R U P A 2
H42D H 0.0724 0.4010 0.5075 0.108 Uiso 0.496(8) 1 d R U P A 2
C43' C -0.0343(4) 0.4719(5) 0.4463(3) 0.090(3) Uani 0.496(8) 1 d . U P A 2
H43C H -0.0688 0.4409 0.4445 0.108 Uiso 0.496(8) 1 d R U P A 2
H43D H -0.0206 0.4753 0.4102 0.108 Uiso 0.496(8) 1 d R U P A 2
C44' C 0.4713(4) 0.9070(5) 0.5330(3) 0.096(4) Uani 0.505(9) 1 d . U P B 2
H44C H 0.4356 0.8844 0.5283 0.115 Uiso 0.505(9) 1 d R U P B 2
H44D H 0.4886 0.8584 0.5588 0.115 Uiso 0.505(9) 1 d R U P B 2
C45' C 0.5497(2) 0.9342(6) 0.4873(5) 0.094(4) Uani 0.505(9) 1 d . U P B 2
H45C H 0.5662 0.9295 0.4526 0.113 Uiso 0.505(9) 1 d R U P B 2
H45D H 0.5672 0.8857 0.5130 0.113 Uiso 0.505(9) 1 d R U P B 2
C46' C 0.4696(4) 0.9780(4) 0.4445(3) 0.086(3) Uani 0.505(9) 1 d . U P B 2
H46C H 0.4339 0.9553 0.4404 0.103 Uiso 0.505(9) 1 d R U P B 2
H46D H 0.4856 0.9776 0.4094 0.103 Uiso 0.505(9) 1 d R U P B 2
C58' C -0.2639(19) 0.004(2) 0.372(3) 0.127(15) Uani 0.053(7) 1 d D U P C 2
H58D H -0.2365 -0.0327 0.3925 0.191 Uiso 0.053(7) 1 d R U P C 2
H58E H -0.2960 -0.0357 0.3763 0.191 Uiso 0.053(7) 1 d R U P C 2
H58F H -0.2553 0.0064 0.3342 0.191 Uiso 0.053(7) 1 d R U P C 2
C59' C -0.3129(15) 0.181(5) 0.3568(19) 0.140(18) Uani 0.053(7) 1 d D U P C 2
H59D H -0.3453 0.1435 0.3635 0.211 Uiso 0.053(7) 1 d R U P C 2
H59E H -0.3156 0.2579 0.3675 0.211 Uiso 0.053(7) 1 d R U P C 2
H59F H -0.3054 0.1764 0.3187 0.211 Uiso 0.053(7) 1 d R U P C 2
C60' C -0.2893(5) 0.119(6) 0.4507(5) 0.092(15) Uani 0.053(7) 1 d D U P C 2
H60D H -0.2623 0.0836 0.4724 0.138 Uiso 0.053(7) 1 d DR U P C 2
H60E H -0.2961 0.1921 0.4649 0.138 Uiso 0.053(7) 1 d R U P C 2
H60F H -0.3205 0.0746 0.4518 0.138 Uiso 0.053(7) 1 d R U P C 2
C61' C 0.2850(7) 0.125(2) 0.3456(7) 0.105(4) Uani 0.48(5) 1 d D U P D 2
H61D H 0.2695 0.0518 0.3474 0.158 Uiso 0.48(5) 1 d R U P D 2
H61E H 0.2703 0.1647 0.3149 0.158 Uiso 0.48(5) 1 d R U P D 2
H61F H 0.3219 0.1175 0.3415 0.158 Uiso 0.48(5) 1 d R U P D 2
C62' C 0.2957(8) 0.119(3) 0.4461(8) 0.159(8) Uani 0.48(5) 1 d D U P D 2
H62D H 0.2795 0.0463 0.4459 0.238 Uiso 0.48(5) 1 d R U P D 2
H62E H 0.3327 0.1102 0.4430 0.238 Uiso 0.48(5) 1 d R U P D 2
H62F H 0.2884 0.1565 0.4797 0.238 Uiso 0.48(5) 1 d R U P D 2
C63' C 0.2984(7) 0.3045(9) 0.3966(11) 0.107(5) Uani 0.48(5) 1 d D U P D 2
H63D H 0.2840 0.3448 0.3659 0.161 Uiso 0.48(5) 1 d R U P D 2
H63E H 0.2911 0.3441 0.4297 0.161 Uiso 0.48(5) 1 d R U P D 2
H63F H 0.3355 0.2978 0.3930 0.161 Uiso 0.48(5) 1 d R U P D 2
C70' C 0.7814(2) 0.5771(7) 0.4349(3) 0.140(3) Uani 0.775(6) 1 d D U P E 2
H70D H 0.7732 0.6193 0.4669 0.210 Uiso 0.775(6) 1 calc R U P E 2
H70E H 0.7663 0.5038 0.4373 0.210 Uiso 0.775(6) 1 calc R U P E 2
H70F H 0.8185 0.5707 0.4322 0.210 Uiso 0.775(6) 1 calc R U P E 2
C71' C 0.79101(17) 0.7514(4) 0.3832(2) 0.1060(18) Uani 0.775(6) 1 d D U P E 2
H71D H 0.7854 0.7926 0.4162 0.159 Uiso 0.775(6) 1 d R U P E 2
H71E H 0.8275 0.7360 0.3799 0.159 Uiso 0.775(6) 1 d R U P E 2
H71F H 0.7790 0.7947 0.3524 0.159 Uiso 0.775(6) 1 d R U P E 2
C72' C 0.7701(2) 0.5773(6) 0.3327(2) 0.120(2) Uani 0.775(6) 1 d D U P E 2
H72D H 0.7552 0.6192 0.3028 0.180 Uiso 0.775(6) 1 d R U P E 2
H72E H 0.8071 0.5709 0.3283 0.180 Uiso 0.775(6) 1 d R U P E 2
H72F H 0.7549 0.5039 0.3334 0.180 Uiso 0.775(6) 1 d R U P E 2
C73' C 0.2022(9) 0.5893(14) 0.3593(6) 0.147(7) Uani 0.57(5) 1 d D U P F 2
H73D H 0.2219 0.5214 0.3636 0.221 Uiso 0.57(5) 1 d R U P F 2
H73E H 0.1657 0.5725 0.3598 0.221 Uiso 0.57(5) 1 d R U P F 2
H73F H 0.2104 0.6237 0.3251 0.221 Uiso 0.57(5) 1 d R U P F 2
C74' C 0.1857(9) 0.7783(12) 0.4009(9) 0.119(6) Uani 0.57(5) 1 d D U P F 2
H74D H 0.1490 0.7623 0.4013 0.179 Uiso 0.57(5) 1 d R U P F 2
H74E H 0.1947 0.8271 0.4308 0.179 Uiso 0.57(5) 1 d R U P F 2
H74F H 0.1940 0.8140 0.3671 0.179 Uiso 0.57(5) 1 d R U P F 2
C75' C 0.2033(8) 0.6078(18) 0.4597(5) 0.168(9) Uani 0.57(5) 1 d D U P F 2
H75D H 0.2231 0.5398 0.4621 0.252 Uiso 0.57(5) 1 d R U P F 2
H75E H 0.2119 0.6546 0.4905 0.252 Uiso 0.57(5) 1 d R U P F 2
H75F H 0.1668 0.5904 0.4596 0.252 Uiso 0.57(5) 1 d R U P F 2
N1 N -0.04793(7) 0.14793(14) 0.49738(7) 0.0384(4) Uani 1 1 d . U . . .
N2 N 0.05478(7) 0.15850(14) 0.49871(7) 0.0393(4) Uani 1 1 d . U . . .
N3 N 0.54520(7) 0.64764(14) 0.49593(7) 0.0384(4) Uani 1 1 d . U . . .
N4 N 0.44274(7) 0.65882(14) 0.50115(7) 0.0390(4) Uani 1 1 d . U . . .
N5 N 0.00061(7) 0.39937(14) 0.48073(7) 0.0398(4) Uani 1 1 d . U . . .
N6 N 0.49710(7) 0.89929(14) 0.48085(7) 0.0395(4) Uani 1 1 d . U . . .
O1 O -0.05603(6) 0.24690(13) 0.39179(6) 0.0485(4) Uani 1 1 d . U . . .
O2 O 0.05454(6) 0.24729(13) 0.39107(6) 0.0477(4) Uani 1 1 d . U . . .
O3 O 0.54440(6) 0.74611(13) 0.38977(6) 0.0472(4) Uani 1 1 d . U . . .
O4 O 0.43394(6) 0.74782(13) 0.39366(6) 0.0490(4) Uani 1 1 d . U . . .
Zn1 Zn 0.00089(2) 0.23208(2) 0.44531(2) 0.03754(8) Uani 1 1 d . U . . .
Zn2 Zn 0.49220(2) 0.73195(2) 0.44566(2) 0.03694(8) Uani 1 1 d . 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
C1 O1 1.291(3) . ?
C1 C6 1.427(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.371(4) . ?
C2 C47 1.537(4) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(4) . ?
C4 C48 1.536(4) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(3) . ?
C7 N1 1.291(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(3) . ?
C8 C13 1.405(3) . ?
C8 N1 1.413(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.413(3) . ?
C14 N2 1.296(3) . ?
C14 C15 1.428(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.420(3) . ?
C15 C20 1.433(3) . ?
C16 C17 1.363(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(4) . ?
C17 C49 1.535(4) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.441(3) . ?
C19 C50 1.540(3) . ?
C20 O2 1.290(3) . ?
C21 O3 1.287(3) . ?
C21 C26 1.431(3) . ?
C21 C22 1.437(3) . ?
C22 C23 1.370(4) . ?
C22 C51 1.539(3) . ?
C23 C24 1.404(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(3) . ?
C24 C52 1.536(4) . ?
C25 C26 1.414(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.430(3) . ?
C27 N3 1.294(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(3) . ?
C28 C33 1.403(3) . ?
C28 N3 1.415(3) . ?
C29 C30 1.374(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(3) . ?
C32 H32 0.9300 . ?
C33 N4 1.414(3) . ?
C34 N4 1.294(3) . ?
C34 C35 1.428(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.420(3) . ?
C35 C40 1.428(3) . ?
C36 C37 1.363(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.408(4) . ?
C37 C53 1.534(4) . ?
C38 C39 1.371(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.442(3) . ?
C39 C54 1.536(4) . ?
C40 O4 1.291(3) . ?
C41 N5 1.403(6) . ?
C41 C43 1.992(11) 3_566 ?
C41 C42 2.028(10) 3_566 ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C42 N5 1.492(6) . ?
C42 C41 2.028(10) 3_566 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 N5 1.465(6) . ?
C43 C41 1.992(11) 3_566 ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 N6 1.428(6) . ?
C44 C46 2.023(11) 3_676 ?
C44 C45 2.023(11) 3_676 ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 N6 1.465(6) . ?
C45 C44 2.023(11) 3_676 ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 N6 1.465(6) . ?
C46 C44 2.023(11) 3_676 ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C47 C56 1.525(4) . ?
C47 C55 1.530(4) . ?
C47 C57 1.541(4) . ?
C48 C60 1.521(5) . ?
C48 C58 1.527(5) . ?
C48 C59' 1.527(10) . ?
C48 C60' 1.534(10) . ?
C48 C58' 1.537(10) . ?
C48 C59 1.543(5) . ?
C49 C63' 1.520(8) . ?
C49 C62' 1.526(8) . ?
C49 C61' 1.530(8) . ?
C49 C62 1.532(8) . ?
C49 C61 1.532(8) . ?
C49 C63 1.544(8) . ?
C50 C66 1.526(4) . ?
C50 C64 1.527(4) . ?
C50 C65 1.534(4) . ?
C51 C69 1.527(4) . ?
C51 C67 1.527(4) . ?
C51 C68 1.532(4) . ?
C52 C71 1.485(9) . ?
C52 C72' 1.490(5) . ?
C52 C72 1.492(8) . ?
C52 C70' 1.505(5) . ?
C52 C71' 1.598(5) . ?
C52 C70 1.618(8) . ?
C53 C74' 1.515(8) . ?
C53 C73 1.532(8) . ?
C53 C75 1.534(8) . ?
C53 C74 1.534(8) . ?
C53 C75' 1.542(7) . ?
C53 C73' 1.543(8) . ?
C54 C77 1.533(4) . ?
C54 C76 1.538(4) . ?
C54 C78 1.540(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C41' N5 1.471(6) . ?
C41' C42' 2.025(11) 3_566 ?
C41' H41C 0.9600 . ?
C41' H41D 0.9600 . ?
C42' N5 1.413(6) . ?
C42' C41' 2.025(11) 3_566 ?
C42' C43' 2.040(11) 3_566 ?
C42' H42C 0.9600 . ?
C42' H42D 0.9600 . ?
C43' N5 1.493(6) . ?
C43' C42' 2.040(11) 3_566 ?
C43' H43C 0.9600 . ?
C43' H43D 0.9600 . ?
C44' N6 1.454(6) . ?
C44' C45' 2.031(11) 3_676 ?
C44' H44C 0.9600 . ?
C44' H44D 0.9600 . ?
C45' N6 1.418(6) . ?
C45' C44' 2.031(11) 3_676 ?
C45' H45C 0.9600 . ?
C45' H45D 0.9600 . ?
C46' N6 1.464(6) . ?
C46' H46C 0.9600 . ?
C46' H46D 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9600 . ?
C62' H62F 0.9600 . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9600 . ?
C63' H63F 0.9600 . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
C73' H73D 0.9600 . ?
C73' H73E 0.9600 . ?
C73' H73F 0.9600 . ?
C74' H74D 0.9600 . ?
C74' H74E 0.9600 . ?
C74' H74F 0.9600 . ?
C75' H75D 0.9600 . ?
C75' H75E 0.9600 . ?
C75' H75F 0.9600 . ?
N1 Zn1 2.0693(17) . ?
N2 Zn1 2.0760(17) . ?
N3 Zn2 2.0737(17) . ?
N4 Zn2 2.0742(17) . ?
N5 Zn1 2.1787(16) . ?
N6 Zn2 2.1793(16) . ?
O1 Zn1 1.9473(15) . ?
O2 Zn1 1.9441(15) . ?
O3 Zn2 1.9449(15) . ?
O4 Zn2 1.9503(15) . ?

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 C1 C6 122.7(2) . . ?
O1 C1 C2 119.4(2) . . ?
C6 C1 C2 117.9(2) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C47 121.6(2) . . ?
C1 C2 C47 120.2(2) . . ?
C2 C3 C4 125.0(2) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C48 124.1(3) . . ?
C3 C4 C48 119.3(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 116.0(2) . . ?
C1 C6 C7 124.2(2) . . ?
N1 C7 C6 127.3(2) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C9 C8 C13 119.2(2) . . ?
C9 C8 N1 124.8(2) . . ?
C13 C8 N1 116.05(18) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.2(2) . . ?
C12 C13 N2 125.1(2) . . ?
C8 C13 N2 115.69(18) . . ?
N2 C14 C15 126.4(2) . . ?
N2 C14 H14 116.8 . . ?
C15 C14 H14 116.8 . . ?
C16 C15 C14 115.7(2) . . ?
C16 C15 C20 120.0(2) . . ?
C14 C15 C20 124.3(2) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 116.7(2) . . ?
C16 C17 C49 124.4(3) . . ?
C18 C17 C49 118.8(2) . . ?
C19 C18 C17 125.2(2) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 C50 121.7(2) . . ?
C20 C19 C50 120.1(2) . . ?
O2 C20 C15 123.0(2) . . ?
O2 C20 C19 119.2(2) . . ?
C15 C20 C19 117.8(2) . . ?
O3 C21 C26 122.9(2) . . ?
O3 C21 C22 119.4(2) . . ?
C26 C21 C22 117.7(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C51 121.5(2) . . ?
C21 C22 C51 120.2(2) . . ?
C22 C23 C24 125.0(2) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C25 C24 C23 116.6(2) . . ?
C25 C24 C52 123.3(3) . . ?
C23 C24 C52 120.1(2) . . ?
C24 C25 C26 122.5(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 115.6(2) . . ?
C25 C26 C21 119.8(2) . . ?
C27 C26 C21 124.5(2) . . ?
N3 C27 C26 126.8(2) . . ?
N3 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C29 C28 C33 118.9(2) . . ?
C29 C28 N3 125.2(2) . . ?
C33 C28 N3 115.90(18) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 119.5(2) . . ?
C32 C33 N4 124.6(2) . . ?
C28 C33 N4 115.90(18) . . ?
N4 C34 C35 126.9(2) . . ?
N4 C34 H34 116.6 . . ?
C35 C34 H34 116.6 . . ?
C36 C35 C34 115.9(2) . . ?
C36 C35 C40 119.8(2) . . ?
C34 C35 C40 124.2(2) . . ?
C37 C36 C35 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 116.9(2) . . ?
C36 C37 C53 124.3(3) . . ?
C38 C37 C53 118.8(2) . . ?
C39 C38 C37 124.8(2) . . ?
C39 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
C38 C39 C40 118.3(2) . . ?
C38 C39 C54 121.4(2) . . ?
C40 C39 C54 120.3(2) . . ?
O4 C40 C35 123.0(2) . . ?
O4 C40 C39 119.2(2) . . ?
C35 C40 C39 117.9(2) . . ?
N5 C41 C43 91.9(5) . 3_566 ?
N5 C41 C42 91.4(4) . 3_566 ?
C43 C41 C42 70.9(3) 3_566 3_566 ?
N5 C41 H41A 109.2 . . ?
C43 C41 H41A 88.0 3_566 . ?
C42 C41 H41A 151.2 3_566 . ?
N5 C41 H41B 109.1 . . ?
C43 C41 H41B 145.3 3_566 . ?
C42 C41 H41B 81.0 3_566 . ?
H41A C41 H41B 109.5 . . ?
N5 C42 C41 86.2(4) . 3_566 ?
N5 C42 H42A 109.7 . . ?
C41 C42 H42A 90.9 3_566 . ?
N5 C42 H42B 108.4 . . ?
C41 C42 H42B 147.9 3_566 . ?
H42A C42 H42B 109.5 . . ?
N5 C43 C41 88.3(4) . 3_566 ?
N5 C43 H43A 109.0 . . ?
C41 C43 H43A 91.3 3_566 . ?
N5 C43 H43B 109.4 . . ?
C41 C43 H43B 145.3 3_566 . ?
H43A C43 H43B 109.5 . . ?
N6 C44 C46 90.3(5) . 3_676 ?
N6 C44 C45 89.6(5) . 3_676 ?
C46 C44 C45 70.6(3) 3_676 3_676 ?
N6 C44 H44A 108.6 . . ?
C46 C44 H44A 86.4 3_676 . ?
C45 C44 H44A 151.0 3_676 . ?
N6 C44 H44B 109.8 . . ?
C46 C44 H44B 147.6 3_676 . ?
C45 C44 H44B 83.9 3_676 . ?
H44A C44 H44B 109.5 . . ?
N6 C45 C44 87.5(4) . 3_676 ?
N6 C45 H45A 109.4 . . ?
C44 C45 H45A 88.9 3_676 . ?
N6 C45 H45B 108.8 . . ?
C44 C45 H45B 148.5 3_676 . ?
H45A C45 H45B 109.5 . . ?
N6 C46 C44 87.5(5) . 3_676 ?
N6 C46 H46A 109.8 . . ?
C44 C46 H46A 90.2 3_676 . ?
N6 C46 H46B 108.4 . . ?
C44 C46 H46B 147.6 3_676 . ?
H46A C46 H46B 109.5 . . ?
C56 C47 C55 109.4(3) . . ?
C56 C47 C2 111.7(2) . . ?
C55 C47 C2 108.7(2) . . ?
C56 C47 C57 106.5(2) . . ?
C55 C47 C57 108.5(2) . . ?
C2 C47 C57 112.0(2) . . ?
C60 C48 C58 109.6(4) . . ?
C59' C48 C60' 108.0(14) . . ?
C60 C48 C4 111.9(3) . . ?
C58 C48 C4 108.6(3) . . ?
C59' C48 C4 127(2) . . ?
C60' C48 C4 107.8(7) . . ?
C59' C48 C58' 108.0(14) . . ?
C60' C48 C58' 106.5(14) . . ?
C4 C48 C58' 97.3(19) . . ?
C60 C48 C59 109.2(4) . . ?
C58 C48 C59 108.2(3) . . ?
C4 C48 C59 109.2(3) . . ?
C63' C49 C62' 112.4(10) . . ?
C63' C49 C61' 110.4(9) . . ?
C62' C49 C61' 107.9(9) . . ?
C62 C49 C61 108.9(8) . . ?
C63' C49 C17 107.5(8) . . ?
C62' C49 C17 112.5(8) . . ?
C61' C49 C17 106.0(7) . . ?
C62 C49 C17 110.5(6) . . ?
C61 C49 C17 111.5(9) . . ?
C62 C49 C63 105.7(8) . . ?
C61 C49 C63 108.1(8) . . ?
C17 C49 C63 112.0(9) . . ?
C66 C50 C64 109.7(3) . . ?
C66 C50 C65 106.6(2) . . ?
C64 C50 C65 108.3(2) . . ?
C66 C50 C19 111.8(2) . . ?
C64 C50 C19 108.8(2) . . ?
C65 C50 C19 111.6(2) . . ?
C69 C51 C67 109.3(2) . . ?
C69 C51 C68 106.8(2) . . ?
C67 C51 C68 108.2(3) . . ?
C69 C51 C22 111.4(2) . . ?
C67 C51 C22 109.0(2) . . ?
C68 C51 C22 112.0(2) . . ?
C71 C52 C72 118.8(10) . . ?
C72' C52 C70' 113.9(4) . . ?
C71 C52 C24 112.4(8) . . ?
C72' C52 C24 110.5(4) . . ?
C72 C52 C24 113.9(8) . . ?
C70' C52 C24 113.5(3) . . ?
C72' C52 C71' 106.3(4) . . ?
C70' C52 C71' 104.3(4) . . ?
C24 C52 C71' 107.7(3) . . ?
C71 C52 C70 106.0(9) . . ?
C72 C52 C70 101.5(8) . . ?
C24 C52 C70 101.6(5) . . ?
C73 C53 C75 110.2(9) . . ?
C73 C53 C74 107.9(9) . . ?
C75 C53 C74 107.0(10) . . ?
C74' C53 C37 112.3(11) . . ?
C73 C53 C37 110.1(10) . . ?
C75 C53 C37 115.0(10) . . ?
C74 C53 C37 106.3(12) . . ?
C74' C53 C75' 111.6(9) . . ?
C37 C53 C75' 107.9(8) . . ?
C74' C53 C73' 110.9(9) . . ?
C37 C53 C73' 107.6(9) . . ?
C75' C53 C73' 106.3(9) . . ?
C77 C54 C39 112.1(2) . . ?
C77 C54 C76 109.4(3) . . ?
C39 C54 C76 108.7(2) . . ?
C77 C54 C78 106.7(2) . . ?
C39 C54 C78 111.8(2) . . ?
C76 C54 C78 108.0(2) . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.4 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.6 . . ?
C48 C60 H60B 109.4 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.4 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 H61A 109.6 . . ?
C49 C61 H61B 109.6 . . ?
H61A C61 H61B 109.5 . . ?
C49 C61 H61C 109.2 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 H62A 109.4 . . ?
C49 C62 H62B 109.4 . . ?
H62A C62 H62B 109.5 . . ?
C49 C62 H62C 109.6 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 H63A 109.4 . . ?
C49 C63 H63B 109.7 . . ?
H63A C63 H63B 109.5 . . ?
C49 C63 H63C 109.3 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C64 H64A 109.5 . . ?
C50 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C50 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C65 H65A 109.5 . . ?
C50 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C50 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 H66A 109.5 . . ?
C50 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C50 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C69 H69A 109.5 . . ?
C51 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C51 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C70 H70A 109.3 . . ?
C52 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C52 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 H71A 109.7 . . ?
C52 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C52 C71 H71C 109.3 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C52 C72 H72A 109.6 . . ?
C52 C72 H72B 109.4 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 H73A 109.4 . . ?
C53 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C74 H74A 109.5 . . ?
C53 C74 H74B 109.4 . . ?
H74A C74 H74B 109.5 . . ?
C53 C74 H74C 109.6 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C75 H75A 109.5 . . ?
C53 C75 H75B 109.3 . . ?
H75A C75 H75B 109.5 . . ?
C53 C75 H75C 109.6 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C54 C76 H76A 109.5 . . ?
C54 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C54 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C54 C77 H77A 109.5 . . ?
C54 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C54 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C54 C78 H78A 109.5 . . ?
C54 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C54 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C41' C42' 87.6(4) . 3_566 ?
N5 C41' H41C 109.1 . . ?
C42' C41' H41C 89.4 3_566 . ?
N5 C41' H41D 109.1 . . ?
C42' C41' H41D 147.8 3_566 . ?
H41C C41' H41D 109.5 . . ?
N5 C42' C41' 90.7(5) . 3_566 ?
N5 C42' C43' 90.8(4) . 3_566 ?
C41' C42' C43' 70.8(3) 3_566 3_566 ?
N5 C42' H42C 109.7 . . ?
C41' C42' H42C 87.0 3_566 . ?
C43' C42' H42C 150.1 3_566 . ?
N5 C42' H42D 108.3 . . ?
C41' C42' H42D 147.8 3_566 . ?
C43' C42' H42D 82.9 3_566 . ?
H42C C42' H42D 109.5 . . ?
N5 C43' C42' 86.5(4) . 3_566 ?
N5 C43' H43C 110.0 . . ?
C42' C43' H43C 90.5 3_566 . ?
N5 C43' H43D 108.4 . . ?
C42' C43' H43D 148.0 3_566 . ?
H43C C43' H43D 109.5 . . ?
N6 C44' C45' 88.2(4) . 3_676 ?
N6 C44' H44C 109.3 . . ?
C45' C44' H44C 89.2 3_676 . ?
N6 C44' H44D 109.1 . . ?
C45' C44' H44D 147.4 3_676 . ?
H44C C44' H44D 109.5 . . ?
N6 C45' C44' 90.0(5) . 3_676 ?
N6 C45' H45C 108.9 . . ?
C44' C45' H45C 87.7 3_676 . ?
N6 C45' H45D 109.0 . . ?
C44' C45' H45D 147.4 3_676 . ?
H45C C45' H45D 109.5 . . ?
N6 C46' H46C 109.1 . . ?
N6 C46' H46D 109.3 . . ?
H46C C46' H46D 109.5 . . ?
C48 C58' H58D 110.6 . . ?
C48 C58' H58E 109.8 . . ?
H58D C58' H58E 109.5 . . ?
C48 C58' H58F 108.0 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C48 C59' H59D 108.6 . . ?
C48 C59' H59E 108.4 . . ?
H59D C59' H59E 109.5 . . ?
C48 C59' H59F 111.4 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C48 C60' H60D 107.6 . . ?
C48 C60' H60E 111.0 . . ?
H60D C60' H60E 109.5 . . ?
C48 C60' H60F 109.9 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C49 C61' H61D 109.2 . . ?
C49 C61' H61E 110.0 . . ?
H61D C61' H61E 109.5 . . ?
C49 C61' H61F 109.2 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C49 C62' H62D 109.9 . . ?
C49 C62' H62E 109.6 . . ?
H62D C62' H62E 109.5 . . ?
C49 C62' H62F 108.9 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C49 C63' H63D 109.3 . . ?
C49 C63' H63E 109.7 . . ?
H63D C63' H63E 109.5 . . ?
C49 C63' H63F 109.3 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C52 C70' H70D 109.5 . . ?
C52 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C52 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C52 C71' H71D 109.5 . . ?
C52 C71' H71E 109.4 . . ?
H71D C71' H71E 109.5 . . ?
C52 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C52 C72' H72D 109.5 . . ?
C52 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C52 C72' H72F 109.4 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C53 C73' H73D 109.6 . . ?
C53 C73' H73E 109.3 . . ?
H73D C73' H73E 109.5 . . ?
C53 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C53 C74' H74D 109.5 . . ?
C53 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C53 C74' H74F 109.4 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C53 C75' H75D 109.7 . . ?
C53 C75' H75E 109.4 . . ?
H75D C75' H75E 109.5 . . ?
C53 C75' H75F 109.4 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C7 N1 C8 122.69(18) . . ?
C7 N1 Zn1 123.96(15) . . ?
C8 N1 Zn1 113.34(13) . . ?
C14 N2 C13 122.52(18) . . ?
C14 N2 Zn1 124.33(15) . . ?
C13 N2 Zn1 113.13(13) . . ?
C27 N3 C28 122.78(18) . . ?
C27 N3 Zn2 123.84(15) . . ?
C28 N3 Zn2 113.35(13) . . ?
C34 N4 C33 122.48(18) . . ?
C34 N4 Zn2 124.34(15) . . ?
C33 N4 Zn2 113.13(13) . . ?
C41 N5 C43 110.1(5) . . ?
C42' N5 C41' 109.7(5) . . ?
C41 N5 C42 109.0(5) . . ?
C43 N5 C42 104.2(5) . . ?
C42' N5 C43' 109.6(5) . . ?
C41' N5 C43' 105.2(5) . . ?
C41 N5 Zn1 111.7(2) . . ?
C42' N5 Zn1 111.6(2) . . ?
C43 N5 Zn1 109.3(2) . . ?
C41' N5 Zn1 112.2(2) . . ?
C42 N5 Zn1 112.2(2) . . ?
C43' N5 Zn1 108.4(2) . . ?
C45' N6 C44' 109.6(6) . . ?
C45' N6 C46' 108.8(6) . . ?
C44' N6 C46' 105.7(5) . . ?
C44 N6 C45 108.0(6) . . ?
C44 N6 C46 109.0(6) . . ?
C45 N6 C46 105.9(5) . . ?
C45' N6 Zn2 111.1(2) . . ?
C44 N6 Zn2 111.9(2) . . ?
C44' N6 Zn2 112.5(2) . . ?
C46' N6 Zn2 109.0(2) . . ?
C45 N6 Zn2 112.9(2) . . ?
C46 N6 Zn2 108.9(2) . . ?
C1 O1 Zn1 131.57(14) . . ?
C20 O2 Zn1 131.09(14) . . ?
C21 O3 Zn2 131.15(14) . . ?
C40 O4 Zn2 131.33(15) . . ?
O2 Zn1 O1 93.67(7) . . ?
O2 Zn1 N1 156.26(7) . . ?
O1 Zn1 N1 90.18(7) . . ?
O2 Zn1 N2 89.87(7) . . ?
O1 Zn1 N2 160.12(7) . . ?
N1 Zn1 N2 79.07(7) . . ?
O2 Zn1 N5 101.26(7) . . ?
O1 Zn1 N5 100.07(7) . . ?
N1 Zn1 N5 101.11(7) . . ?
N2 Zn1 N5 98.40(7) . . ?
O3 Zn2 O4 93.58(7) . . ?
O3 Zn2 N3 90.39(6) . . ?
O4 Zn2 N3 156.46(7) . . ?
O3 Zn2 N4 160.04(6) . . ?
O4 Zn2 N4 89.82(7) . . ?
N3 Zn2 N4 79.03(7) . . ?
O3 Zn2 N6 99.44(7) . . ?
O4 Zn2 N6 101.83(7) . . ?
N3 Zn2 N6 100.37(7) . . ?
N4 Zn2 N6 99.08(7) . . ?

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
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
O1 C1 C2 C47 1.6(3) . . . . ?
C6 C1 C2 C47 -177.7(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C47 C2 C3 C4 175.9(3) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C2 C3 C4 C48 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C48 C4 C5 C6 -179.1(3) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
O1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
O1 C1 C6 C7 -0.3(4) . . . . ?
C2 C1 C6 C7 179.0(2) . . . . ?
C5 C6 C7 N1 -180.0(2) . . . . ?
C1 C6 C7 N1 2.0(4) . . . . ?
C13 C8 C9 C10 -1.2(3) . . . . ?
N1 C8 C9 C10 -179.3(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C8 1.3(3) . . . . ?
C11 C12 C13 N2 -178.6(2) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
N1 C8 C13 C12 178.16(19) . . . . ?
C9 C8 C13 N2 179.80(19) . . . . ?
N1 C8 C13 N2 -1.9(3) . . . . ?
N2 C14 C15 C16 179.1(2) . . . . ?
N2 C14 C15 C20 -2.5(4) . . . . ?
C14 C15 C16 C17 179.4(3) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C15 C16 C17 C49 -179.5(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C49 C17 C18 C19 178.4(3) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C17 C18 C19 C50 -176.3(3) . . . . ?
C16 C15 C20 O2 178.5(2) . . . . ?
C14 C15 C20 O2 0.1(4) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C14 C15 C20 C19 -178.9(2) . . . . ?
C18 C19 C20 O2 -179.5(2) . . . . ?
C50 C19 C20 O2 -1.9(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C50 C19 C20 C15 177.2(2) . . . . ?
O3 C21 C22 C23 -180.0(2) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
O3 C21 C22 C51 -1.3(3) . . . . ?
C26 C21 C22 C51 177.9(2) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C51 C22 C23 C24 -176.8(3) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C22 C23 C24 C52 178.8(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C52 C24 C25 C26 -180.0(3) . . . . ?
C24 C25 C26 C27 178.5(3) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
O3 C21 C26 C25 179.0(2) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
O3 C21 C26 C27 0.8(4) . . . . ?
C22 C21 C26 C27 -178.3(2) . . . . ?
C25 C26 C27 N3 -178.9(2) . . . . ?
C21 C26 C27 N3 -0.7(4) . . . . ?
C33 C28 C29 C30 -0.5(3) . . . . ?
N3 C28 C29 C30 178.6(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C28 -2.6(3) . . . . ?
C31 C32 C33 N4 178.3(2) . . . . ?
C29 C28 C33 C32 2.2(3) . . . . ?
N3 C28 C33 C32 -176.98(19) . . . . ?
C29 C28 C33 N4 -178.58(19) . . . . ?
N3 C28 C33 N4 2.2(3) . . . . ?
N4 C34 C35 C36 -178.7(2) . . . . ?
N4 C34 C35 C40 4.1(4) . . . . ?
C34 C35 C36 C37 -179.3(3) . . . . ?
C40 C35 C36 C37 -1.9(4) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C35 C36 C37 C53 -179.6(3) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C53 C37 C38 C39 -178.8(3) . . . . ?
C37 C38 C39 C40 -1.2(4) . . . . ?
C37 C38 C39 C54 176.2(3) . . . . ?
C36 C35 C40 O4 -178.1(2) . . . . ?
C34 C35 C40 O4 -1.0(4) . . . . ?
C36 C35 C40 C39 1.3(3) . . . . ?
C34 C35 C40 C39 178.5(2) . . . . ?
C38 C39 C40 O4 179.6(2) . . . . ?
C54 C39 C40 O4 2.1(3) . . . . ?
C38 C39 C40 C35 0.1(3) . . . . ?
C54 C39 C40 C35 -177.3(2) . . . . ?
C3 C2 C47 C56 126.0(3) . . . . ?
C1 C2 C47 C56 -55.9(3) . . . . ?
C3 C2 C47 C55 -113.2(3) . . . . ?
C1 C2 C47 C55 64.8(3) . . . . ?
C3 C2 C47 C57 6.6(4) . . . . ?
C1 C2 C47 C57 -175.3(2) . . . . ?
C5 C4 C48 C60 -4.8(6) . . . . ?
C3 C4 C48 C60 176.7(4) . . . . ?
C5 C4 C48 C58 -125.9(4) . . . . ?
C3 C4 C48 C58 55.5(5) . . . . ?
C5 C4 C48 C59' 157(3) . . . . ?
C3 C4 C48 C59' -21(3) . . . . ?
C5 C4 C48 C60' 27(3) . . . . ?
C3 C4 C48 C60' -152(3) . . . . ?
C5 C4 C48 C58' -83(3) . . . . ?
C3 C4 C48 C58' 98(3) . . . . ?
C5 C4 C48 C59 116.3(4) . . . . ?
C3 C4 C48 C59 -62.3(4) . . . . ?
C16 C17 C49 C63' -114.5(11) . . . . ?
C18 C17 C49 C63' 66.2(12) . . . . ?
C16 C17 C49 C62' 9.8(15) . . . . ?
C18 C17 C49 C62' -169.5(15) . . . . ?
C16 C17 C49 C61' 127.5(11) . . . . ?
C18 C17 C49 C61' -51.8(11) . . . . ?
C16 C17 C49 C62 -6.6(11) . . . . ?
C18 C17 C49 C62 174.1(10) . . . . ?
C16 C17 C49 C61 114.6(12) . . . . ?
C18 C17 C49 C61 -64.7(12) . . . . ?
C16 C17 C49 C63 -124.2(9) . . . . ?
C18 C17 C49 C63 56.5(9) . . . . ?
C18 C19 C50 C66 -126.9(3) . . . . ?
C20 C19 C50 C66 55.5(3) . . . . ?
C18 C19 C50 C64 111.8(3) . . . . ?
C20 C19 C50 C64 -65.8(3) . . . . ?
C18 C19 C50 C65 -7.6(4) . . . . ?
C20 C19 C50 C65 174.9(2) . . . . ?
C23 C22 C51 C69 -123.7(3) . . . . ?
C21 C22 C51 C69 57.6(3) . . . . ?
C23 C22 C51 C67 115.6(3) . . . . ?
C21 C22 C51 C67 -63.1(3) . . . . ?
C23 C22 C51 C68 -4.1(4) . . . . ?
C21 C22 C51 C68 177.2(3) . . . . ?
C25 C24 C52 C71 -50.4(12) . . . . ?
C23 C24 C52 C71 129.0(11) . . . . ?
C25 C24 C52 C72' 130.5(4) . . . . ?
C23 C24 C52 C72' -50.1(5) . . . . ?
C25 C24 C52 C72 170.9(10) . . . . ?
C23 C24 C52 C72 -9.8(11) . . . . ?
C25 C24 C52 C70' 1.1(6) . . . . ?
C23 C24 C52 C70' -179.5(5) . . . . ?
C25 C24 C52 C71' -113.9(4) . . . . ?
C23 C24 C52 C71' 65.5(4) . . . . ?
C25 C24 C52 C70 62.6(8) . . . . ?
C23 C24 C52 C70 -118.0(7) . . . . ?
C36 C37 C53 C74' 119.4(9) . . . . ?
C38 C37 C53 C74' -61.1(9) . . . . ?
C36 C37 C53 C73 -121.8(8) . . . . ?
C38 C37 C53 C73 57.7(8) . . . . ?
C36 C37 C53 C75 3.4(10) . . . . ?
C38 C37 C53 C75 -177.1(9) . . . . ?
C36 C37 C53 C74 121.6(9) . . . . ?
C38 C37 C53 C74 -58.9(9) . . . . ?
C36 C37 C53 C75' -4.0(10) . . . . ?
C38 C37 C53 C75' 175.5(10) . . . . ?
C36 C37 C53 C73' -118.3(8) . . . . ?
C38 C37 C53 C73' 61.2(8) . . . . ?
C38 C39 C54 C77 128.4(3) . . . . ?
C40 C39 C54 C77 -54.2(3) . . . . ?
C38 C39 C54 C76 -110.5(3) . . . . ?
C40 C39 C54 C76 66.9(3) . . . . ?
C38 C39 C54 C78 8.7(4) . . . . ?
C40 C39 C54 C78 -173.9(2) . . . . ?
C6 C7 N1 C8 -178.8(2) . . . . ?
C6 C7 N1 Zn1 -0.1(3) . . . . ?
C9 C8 N1 C7 -13.5(3) . . . . ?
C13 C8 N1 C7 168.32(19) . . . . ?
C9 C8 N1 Zn1 167.65(17) . . . . ?
C13 C8 N1 Zn1 -10.5(2) . . . . ?
C15 C14 N2 C13 178.0(2) . . . . ?
C15 C14 N2 Zn1 -3.4(3) . . . . ?
C12 C13 N2 C14 12.1(3) . . . . ?
C8 C13 N2 C14 -167.82(19) . . . . ?
C12 C13 N2 Zn1 -166.72(17) . . . . ?
C8 C13 N2 Zn1 13.4(2) . . . . ?
C26 C27 N3 C28 178.6(2) . . . . ?
C26 C27 N3 Zn2 -3.8(3) . . . . ?
C29 C28 N3 C27 8.9(3) . . . . ?
C33 C28 N3 C27 -171.95(19) . . . . ?
C29 C28 N3 Zn2 -168.94(17) . . . . ?
C33 C28 N3 Zn2 10.2(2) . . . . ?
C35 C34 N4 C33 -177.6(2) . . . . ?
C35 C34 N4 Zn2 -0.4(3) . . . . ?
C32 C33 N4 C34 -16.9(3) . . . . ?
C28 C33 N4 C34 163.97(19) . . . . ?
C32 C33 N4 Zn2 165.61(17) . . . . ?
C28 C33 N4 Zn2 -13.5(2) . . . . ?
C43 C41 N5 C43 -91.2(5) 3_566 . . . ?
C42 C41 N5 C43 -20.2(5) 3_566 . . . ?
C43 C41 N5 C42 22.6(5) 3_566 . . . ?
C42 C41 N5 C42 93.5(5) 3_566 . . . ?
C43 C41 N5 Zn1 147.2(2) 3_566 . . . ?
C42 C41 N5 Zn1 -141.8(2) 3_566 . . . ?
C41' C42' N5 C41' -92.3(5) 3_566 . . . ?
C43' C42' N5 C41' -21.5(5) 3_566 . . . ?
C41' C42' N5 C43' 22.7(5) 3_566 . . . ?
C43' C42' N5 C43' 93.5(5) 3_566 . . . ?
C41' C42' N5 Zn1 142.7(2) 3_566 . . . ?
C43' C42' N5 Zn1 -146.5(2) 3_566 . . . ?
C41 C43 N5 C41 88.6(6) 3_566 . . . ?
C41 C43 N5 C42 -28.2(4) 3_566 . . . ?
C41 C43 N5 Zn1 -148.3(2) 3_566 . . . ?
C42' C41' N5 C42' 90.2(5) 3_566 . . . ?
C42' C41' N5 C43' -27.6(5) 3_566 . . . ?
C42' C41' N5 Zn1 -145.2(2) 3_566 . . . ?
C41 C42 N5 C41 -89.9(5) 3_566 . . . ?
C41 C42 N5 C43 27.7(4) 3_566 . . . ?
C41 C42 N5 Zn1 145.8(2) 3_566 . . . ?
C42' C43' N5 C42' -90.5(5) 3_566 . . . ?
C42' C43' N5 C41' 27.4(5) 3_566 . . . ?
C42' C43' N5 Zn1 147.6(2) 3_566 . . . ?
C44' C45' N6 C44' -91.9(6) 3_676 . . . ?
C44' C45' N6 C46' 23.2(5) 3_676 . . . ?
C44' C45' N6 Zn2 143.3(2) 3_676 . . . ?
C46 C44 N6 C45 22.1(5) 3_676 . . . ?
C45 C44 N6 C45 92.8(5) 3_676 . . . ?
C46 C44 N6 C46 -92.6(6) 3_676 . . . ?
C45 C44 N6 C46 -21.9(5) 3_676 . . . ?
C46 C44 N6 Zn2 147.0(2) 3_676 . . . ?
C45 C44 N6 Zn2 -142.4(2) 3_676 . . . ?
C45' C44' N6 C45' 90.6(5) 3_676 . . . ?
C45' C44' N6 C46' -26.5(5) 3_676 . . . ?
C45' C44' N6 Zn2 -145.4(2) 3_676 . . . ?
C44 C45 N6 C44 -91.2(5) 3_676 . . . ?
C44 C45 N6 C46 25.4(5) 3_676 . . . ?
C44 C45 N6 Zn2 144.5(2) 3_676 . . . ?
C44 C46 N6 C44 90.6(5) 3_676 . . . ?
C44 C46 N6 C45 -25.4(5) 3_676 . . . ?
C44 C46 N6 Zn2 -147.1(2) 3_676 . . . ?
C6 C1 O1 Zn1 -3.5(3) . . . . ?
C2 C1 O1 Zn1 177.24(15) . . . . ?
C15 C20 O2 Zn1 8.9(3) . . . . ?
C19 C20 O2 Zn1 -172.15(15) . . . . ?
C26 C21 O3 Zn2 4.2(3) . . . . ?
C22 C21 O3 Zn2 -176.71(16) . . . . ?
C35 C40 O4 Zn2 -6.0(3) . . . . ?
C39 C40 O4 Zn2 174.60(15) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077


####################################################################### 
# 
# 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_2-293K
_database_code_depnum_ccdc_archive 'CCDC 2033284'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 N6 O4 Zn2'
_chemical_formula_weight         871.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.837(2)
_cell_length_b                   6.5767(6)
_cell_length_c                   27.229(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3910.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.2(2)
_cell_measurement_reflns_used    17939
_cell_measurement_theta_min      2.010
_cell_measurement_theta_max      29.594

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1800.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.281
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293.2(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17939
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         29.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10999
_reflns_number_gt                5379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.879
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.64(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8078
_refine_ls_number_parameters     579
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6892(4) 0.4181(13) 0.3796(3) 0.045(2) Uani 1 1 d . U . . .
H1 H 0.7191 0.3411 0.3639 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7105(4) 0.5854(12) 0.4076(4) 0.036(2) Uani 1 1 d . U . . .
C3 C 0.7745(4) 0.6183(13) 0.4091(4) 0.052(2) Uani 1 1 d . U . . .
H3 H 0.8004 0.5329 0.3915 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7988(4) 0.7730(15) 0.4360(4) 0.059(3) Uani 1 1 d . U . . .
H4 H 0.8411 0.7899 0.4374 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7616(4) 0.9030(13) 0.4608(4) 0.052(2) Uani 1 1 d . U . . .
H5 H 0.7786 1.0097 0.4787 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6994(4) 0.8783(12) 0.4599(4) 0.044(2) Uani 1 1 d . U . . .
H6 H 0.6751 0.9682 0.4776 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6710(4) 0.7216(11) 0.4331(3) 0.0345(19) Uani 1 1 d . U . . .
C8 C 0.4396(4) 0.6899(13) 0.3642(3) 0.0402(19) Uani 1 1 d . U . . .
C9 C 0.3953(4) 0.8483(14) 0.3663(4) 0.055(3) Uani 1 1 d . U . . .
H9 H 0.4007 0.9520 0.3891 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3453(4) 0.8547(16) 0.3363(4) 0.059(3) Uani 1 1 d . U . . .
H10 H 0.3180 0.9629 0.3385 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3350(5) 0.7011(17) 0.3025(4) 0.064(3) Uani 1 1 d . U . . .
H11 H 0.3005 0.7037 0.2824 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3761(4) 0.5465(16) 0.2992(3) 0.056(2) Uani 1 1 d . U . . .
H12 H 0.3691 0.4444 0.2762 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4290(4) 0.5332(13) 0.3289(3) 0.0396(19) Uani 1 1 d . U . . .
C14 C 0.4701(4) 0.3688(13) 0.3204(3) 0.041(2) Uani 1 1 d . U . . .
H14 H 0.4595 0.2779 0.2956 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5580(4) 0.1692(12) 0.3294(3) 0.037(2) Uani 1 1 d . U . . .
C16 C 0.5407(5) -0.0025(11) 0.3038(3) 0.045(2) Uani 1 1 d . U . . .
H16 H 0.5002 -0.0165 0.2939 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5818(5) -0.1528(12) 0.2925(3) 0.050(2) Uani 1 1 d . U . . .
H17 H 0.5689 -0.2671 0.2752 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6424(5) -0.1350(13) 0.3067(3) 0.056(3) Uani 1 1 d . U . . .
H18 H 0.6707 -0.2346 0.2982 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6601(4) 0.0303(13) 0.3335(3) 0.048(2) Uani 1 1 d . U . . .
H19 H 0.7004 0.0394 0.3442 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6194(4) 0.1852(12) 0.3449(3) 0.0347(19) Uani 1 1 d . U . . .
C21 C 0.3539(4) -0.2353(12) 0.5669(3) 0.0354(19) Uani 1 1 d . U . . .
C22 C 0.3235(4) -0.3853(13) 0.5386(3) 0.049(2) Uani 1 1 d . U . . .
H22 H 0.3470 -0.4775 0.5208 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2615(5) -0.4003(14) 0.5363(4) 0.057(3) Uani 1 1 d . U . . .
H23 H 0.2436 -0.5013 0.5172 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2242(4) -0.2642(15) 0.5626(4) 0.058(3) Uani 1 1 d . U . . .
H24 H 0.1818 -0.2758 0.5619 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2516(4) -0.1175(13) 0.5886(4) 0.051(3) Uani 1 1 d . U . . .
H25 H 0.2271 -0.0243 0.6051 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3156(4) -0.0965(12) 0.5923(3) 0.038(2) Uani 1 1 d . U . . .
C27 C 0.3372(4) 0.0696(12) 0.6216(3) 0.041(2) Uani 1 1 d . U . . .
H27 H 0.3078 0.1481 0.6375 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4090(4) 0.2927(12) 0.6560(3) 0.037(2) Uani 1 1 d . U . . .
C29 C 0.3705(4) 0.4537(13) 0.6674(3) 0.048(2) Uani 1 1 d . U . . .
H29 H 0.3296 0.4495 0.6579 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3924(5) 0.6193(13) 0.6926(3) 0.052(2) Uani 1 1 d . U . . .
H30 H 0.3660 0.7256 0.7002 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4520(5) 0.6303(13) 0.7066(3) 0.050(2) Uani 1 1 d . U . . .
H31 H 0.4660 0.7442 0.7234 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4916(5) 0.4743(12) 0.6960(3) 0.044(2) Uani 1 1 d . U . . .
H32 H 0.5325 0.4836 0.7052 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4705(4) 0.3026(13) 0.6717(3) 0.036(2) Uani 1 1 d . U . . .
C34 C 0.5572(4) 0.0898(14) 0.6822(3) 0.044(2) Uani 1 1 d . U . . .
H34 H 0.5669 0.1726 0.7088 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5979(4) -0.0717(13) 0.6722(3) 0.038(2) Uani 1 1 d . U . . .
C36 C 0.6497(4) -0.0922(15) 0.7021(3) 0.054(3) Uani 1 1 d . U . . .
H36 H 0.6559 0.0033 0.7268 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6911(4) -0.2436(16) 0.6971(3) 0.057(2) Uani 1 1 d . U . . .
H37 H 0.7250 -0.2515 0.7176 0.069 Uiso 1 1 calc R U . . .
C38 C 0.6818(4) -0.3872(15) 0.6602(4) 0.059(3) Uani 1 1 d . U . . .
H38 H 0.7094 -0.4938 0.6565 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6329(4) -0.3732(14) 0.6297(4) 0.052(3) Uani 1 1 d . U . . .
H39 H 0.6286 -0.4690 0.6048 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5881(4) -0.2180(12) 0.6343(3) 0.037(2) Uani 1 1 d . U . . .
C41 C 0.4467(6) 0.279(2) 0.5236(6) 0.063(5) Uani 0.618(9) 1 d D U P A 1
H41A H 0.4370 0.3662 0.5513 0.076 Uiso 0.618(9) 1 calc R U P A 1
H41B H 0.4101 0.2035 0.5149 0.076 Uiso 0.618(9) 1 calc R U P A 1
C42 C 0.4669(6) 0.410(2) 0.4799(6) 0.060(5) Uani 0.618(9) 1 d D U P A 1
H42A H 0.4374 0.3965 0.4535 0.072 Uiso 0.618(9) 1 calc R U P A 1
H42B H 0.4685 0.5513 0.4897 0.072 Uiso 0.618(9) 1 calc R U P A 1
C43 C 0.5085(9) -0.0025(17) 0.4964(4) 0.062(5) Uani 0.618(9) 1 d D U P A 1
H43A H 0.4723 -0.0828 0.4892 0.074 Uiso 0.618(9) 1 calc R U P A 1
H43B H 0.5416 -0.0944 0.5049 0.074 Uiso 0.618(9) 1 calc R U P A 1
C44 C 0.5263(9) 0.1246(14) 0.4516(4) 0.057(4) Uani 0.618(9) 1 d D U P A 1
H44A H 0.5660 0.0806 0.4398 0.068 Uiso 0.618(9) 1 calc R U P A 1
H44B H 0.4968 0.1012 0.4255 0.068 Uiso 0.618(9) 1 calc R U P A 1
C45 C 0.5509(6) 0.258(2) 0.5489(4) 0.061(5) Uani 0.618(9) 1 d D U P A 1
H45A H 0.5836 0.1698 0.5600 0.073 Uiso 0.618(9) 1 calc R U P A 1
H45B H 0.5417 0.3533 0.5751 0.073 Uiso 0.618(9) 1 calc R U P A 1
C46 C 0.5720(6) 0.376(2) 0.5036(4) 0.054(4) Uani 0.618(9) 1 d D U P A 1
H46A H 0.5742 0.5195 0.5112 0.065 Uiso 0.618(9) 1 calc R U P A 1
H46B H 0.6125 0.3302 0.4941 0.065 Uiso 0.618(9) 1 calc R U P A 1
C41' C 0.4514(9) 0.107(3) 0.4969(6) 0.051(6) Uani 0.382(9) 1 d D U P A 2
H41C H 0.4113 0.1539 0.5072 0.061 Uiso 0.382(9) 1 calc R U P A 2
H41D H 0.4484 -0.0362 0.4889 0.061 Uiso 0.382(9) 1 calc R U P A 2
C42' C 0.4720(9) 0.227(4) 0.4514(7) 0.067(7) Uani 0.382(9) 1 d D U P A 2
H42C H 0.4797 0.1336 0.4245 0.081 Uiso 0.382(9) 1 calc R U P A 2
H42D H 0.4399 0.3198 0.4414 0.081 Uiso 0.382(9) 1 calc R U P A 2
C43' C 0.5567(8) 0.063(3) 0.5194(8) 0.053(6) Uani 0.382(9) 1 d D U P A 2
H43C H 0.5537 -0.0790 0.5100 0.064 Uiso 0.382(9) 1 calc R U P A 2
H43D H 0.5869 0.0743 0.5453 0.064 Uiso 0.382(9) 1 calc R U P A 2
C44' C 0.5768(8) 0.190(3) 0.4749(8) 0.055(6) Uani 0.382(9) 1 d D U P A 2
H44C H 0.6149 0.2597 0.4824 0.066 Uiso 0.382(9) 1 calc R U P A 2
H44D H 0.5838 0.1019 0.4470 0.066 Uiso 0.382(9) 1 calc R U P A 2
C45' C 0.4987(13) 0.3543(17) 0.5498(7) 0.051(6) Uani 0.382(9) 1 d D U P A 2
H45C H 0.5271 0.3753 0.5768 0.061 Uiso 0.382(9) 1 calc R U P A 2
H45D H 0.4586 0.4004 0.5603 0.061 Uiso 0.382(9) 1 calc R U P A 2
C46' C 0.5194(13) 0.478(2) 0.5053(6) 0.057(6) Uani 0.382(9) 1 d D U P A 2
H46C H 0.4888 0.5795 0.4976 0.069 Uiso 0.382(9) 1 calc R U P A 2
H46D H 0.5574 0.5473 0.5129 0.069 Uiso 0.382(9) 1 calc R U P A 2
N1 N 0.6337(3) 0.3602(10) 0.3735(2) 0.0366(17) Uani 1 1 d . U . . .
N2 N 0.5203(3) 0.3334(10) 0.3434(2) 0.0373(17) Uani 1 1 d . U . . .
N3 N 0.3940(3) 0.1203(10) 0.6279(2) 0.0352(16) Uani 1 1 d . U . . .
N4 N 0.5080(3) 0.1346(10) 0.6583(2) 0.0340(16) Uani 1 1 d . U . . .
N5 N 0.4960(3) 0.1360(8) 0.5376(2) 0.0268(13) Uani 0.618(9) 1 d D U P A 1
N6 N 0.5287(3) 0.3428(8) 0.4625(2) 0.0294(13) Uani 0.618(9) 1 d D U P A 1
N5' N 0.4960(3) 0.1360(8) 0.5376(2) 0.0268(13) Uani 0.382(9) 1 d D U P A 2
N6' N 0.5287(3) 0.3428(8) 0.4625(2) 0.0294(13) Uani 0.382(9) 1 d D U P A 2
O1 O 0.6118(3) 0.7116(8) 0.4333(2) 0.0382(14) Uani 1 1 d . U . . .
O2 O 0.4853(3) 0.6991(7) 0.3942(2) 0.0442(14) Uani 1 1 d . U . . .
O3 O 0.5420(2) -0.2206(7) 0.6047(2) 0.0422(13) Uani 1 1 d . U . . .
O4 O 0.4132(3) -0.2323(8) 0.5675(2) 0.0408(14) Uani 1 1 d . U . . .
Zn1 Zn 0.46958(4) -0.04076(12) 0.60028(3) 0.0331(2) Uani 1 1 d . U . . .
Zn2 Zn 0.55683(4) 0.51660(12) 0.40032(4) 0.0331(2) Uani 1 1 d . 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
C1 N1 1.281(10) . ?
C1 C2 1.416(11) . ?
C2 C3 1.415(10) . ?
C2 C7 1.424(11) . ?
C3 C4 1.362(12) . ?
C4 C5 1.360(13) . ?
C5 C6 1.367(11) . ?
C6 C7 1.407(11) . ?
C7 O1 1.294(9) . ?
C8 O2 1.292(10) . ?
C8 C9 1.422(12) . ?
C8 C13 1.428(11) . ?
C9 C10 1.364(12) . ?
C10 C11 1.385(13) . ?
C11 C12 1.360(13) . ?
C12 C13 1.413(12) . ?
C13 C14 1.424(12) . ?
C14 N2 1.284(10) . ?
C15 C16 1.380(11) . ?
C15 N2 1.410(10) . ?
C15 C20 1.411(11) . ?
C16 C17 1.370(12) . ?
C17 C18 1.384(12) . ?
C18 C19 1.365(12) . ?
C19 C20 1.387(11) . ?
C20 N1 1.424(10) . ?
C21 O4 1.294(9) . ?
C21 C22 1.417(11) . ?
C21 C26 1.418(11) . ?
C22 C23 1.358(12) . ?
C23 C24 1.405(13) . ?
C24 C25 1.338(12) . ?
C25 C26 1.408(11) . ?
C26 C27 1.433(11) . ?
C27 N3 1.297(10) . ?
C28 C29 1.388(11) . ?
C28 N3 1.405(10) . ?
C28 C33 1.412(11) . ?
C29 C30 1.373(12) . ?
C30 C31 1.358(12) . ?
C31 C32 1.373(12) . ?
C32 C33 1.387(11) . ?
C33 N4 1.422(10) . ?
C34 N4 1.291(10) . ?
C34 C35 1.411(12) . ?
C35 C36 1.401(12) . ?
C35 C40 1.428(11) . ?
C36 C37 1.353(12) . ?
C37 C38 1.393(13) . ?
C38 C39 1.356(12) . ?
C39 C40 1.420(11) . ?
C40 O3 1.289(10) . ?
C41 N5 1.480(10) . ?
C41 C42 1.530(11) . ?
C42 N6 1.497(10) . ?
C43 N5 1.469(9) . ?
C43 C44 1.530(11) . ?
C44 N6 1.466(9) . ?
C45 N5 1.477(9) . ?
C45 C46 1.523(11) . ?
C46 N6 1.483(9) . ?
C41' N5' 1.487(11) . ?
C41' C42' 1.536(12) . ?
C42' N6' 1.484(11) . ?
C43' N5' 1.493(11) . ?
C43' C44' 1.536(12) . ?
C44' N6' 1.492(11) . ?
C45' N5' 1.476(11) . ?
C45' C46' 1.527(12) . ?
C46' N6' 1.480(11) . ?
N1 Zn2 2.100(7) . ?
N2 Zn2 2.119(7) . ?
N3 Zn1 2.100(7) . ?
N4 Zn1 2.129(7) . ?
N5 Zn1 2.145(6) . ?
N6 Zn2 2.132(6) . ?
N5' Zn1 2.145(6) . ?
N6' Zn2 2.132(6) . ?
O1 Zn2 1.973(5) . ?
O2 Zn2 1.976(5) . ?
O3 Zn1 1.978(5) . ?
O4 Zn1 1.975(5) . ?

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
N1 C1 C2 127.6(8) . . ?
C3 C2 C1 117.2(7) . . ?
C3 C2 C7 119.2(8) . . ?
C1 C2 C7 123.6(8) . . ?
C4 C3 C2 121.0(8) . . ?
C5 C4 C3 120.3(9) . . ?
C4 C5 C6 120.7(8) . . ?
C5 C6 C7 122.3(8) . . ?
O1 C7 C6 118.4(7) . . ?
O1 C7 C2 125.0(7) . . ?
C6 C7 C2 116.6(8) . . ?
O2 C8 C9 117.8(8) . . ?
O2 C8 C13 125.7(8) . . ?
C9 C8 C13 116.4(8) . . ?
C10 C9 C8 122.9(10) . . ?
C9 C10 C11 120.4(10) . . ?
C12 C11 C10 118.8(10) . . ?
C11 C12 C13 123.2(10) . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 C8 118.3(9) . . ?
C14 C13 C8 123.8(8) . . ?
N2 C14 C13 126.6(8) . . ?
C16 C15 N2 127.2(8) . . ?
C16 C15 C20 118.2(8) . . ?
N2 C15 C20 114.7(7) . . ?
C17 C16 C15 121.7(9) . . ?
C16 C17 C18 120.1(9) . . ?
C19 C18 C17 119.3(9) . . ?
C18 C19 C20 121.5(9) . . ?
C19 C20 C15 119.2(8) . . ?
C19 C20 N1 125.2(8) . . ?
C15 C20 N1 115.6(7) . . ?
O4 C21 C22 119.2(8) . . ?
O4 C21 C26 125.0(8) . . ?
C22 C21 C26 115.9(8) . . ?
C23 C22 C21 122.9(9) . . ?
C22 C23 C24 120.5(9) . . ?
C25 C24 C23 118.0(9) . . ?
C24 C25 C26 123.5(9) . . ?
C25 C26 C21 119.2(8) . . ?
C25 C26 C27 116.1(7) . . ?
C21 C26 C27 124.7(8) . . ?
N3 C27 C26 125.8(8) . . ?
C29 C28 N3 126.6(9) . . ?
C29 C28 C33 118.3(8) . . ?
N3 C28 C33 115.1(8) . . ?
C30 C29 C28 120.4(9) . . ?
C31 C30 C29 121.1(9) . . ?
C30 C31 C32 120.3(9) . . ?
C31 C32 C33 120.0(9) . . ?
C32 C33 C28 119.9(8) . . ?
C32 C33 N4 124.3(8) . . ?
C28 C33 N4 115.7(7) . . ?
N4 C34 C35 126.8(8) . . ?
C36 C35 C34 117.9(8) . . ?
C36 C35 C40 118.5(8) . . ?
C34 C35 C40 123.6(8) . . ?
C37 C36 C35 123.5(9) . . ?
C36 C37 C38 118.3(9) . . ?
C39 C38 C37 120.7(10) . . ?
C38 C39 C40 122.6(9) . . ?
O3 C40 C39 118.4(8) . . ?
O3 C40 C35 125.3(8) . . ?
C39 C40 C35 116.4(8) . . ?
N5 C41 C42 110.3(9) . . ?
N6 C42 C41 110.0(9) . . ?
N5 C43 C44 108.5(8) . . ?
N6 C44 C43 112.5(9) . . ?
N5 C45 C46 110.6(8) . . ?
N6 C46 C45 110.2(8) . . ?
N5' C41' C42' 110.1(12) . . ?
N6' C42' C41' 110.1(12) . . ?
N5' C43' C44' 109.8(12) . . ?
N6' C44' C43' 110.2(12) . . ?
N5' C45' C46' 110.4(12) . . ?
N6' C46' C45' 110.4(12) . . ?
C1 N1 C20 121.2(7) . . ?
C1 N1 Zn2 124.5(6) . . ?
C20 N1 Zn2 114.2(5) . . ?
C14 N2 C15 120.4(7) . . ?
C14 N2 Zn2 125.1(6) . . ?
C15 N2 Zn2 114.4(5) . . ?
C27 N3 C28 120.2(7) . . ?
C27 N3 Zn1 125.1(5) . . ?
C28 N3 Zn1 114.8(6) . . ?
C34 N4 C33 121.8(7) . . ?
C34 N4 Zn1 125.4(6) . . ?
C33 N4 Zn1 112.6(5) . . ?
C43 N5 C45 110.3(9) . . ?
C43 N5 C41 109.4(9) . . ?
C45 N5 C41 107.3(9) . . ?
C43 N5 Zn1 108.7(5) . . ?
C45 N5 Zn1 110.4(5) . . ?
C41 N5 Zn1 110.7(6) . . ?
C44 N6 C46 108.5(9) . . ?
C44 N6 C42 108.6(9) . . ?
C46 N6 C42 107.0(9) . . ?
C44 N6 Zn2 112.0(6) . . ?
C46 N6 Zn2 109.7(5) . . ?
C42 N6 Zn2 110.8(6) . . ?
C45' N5' C41' 108.6(12) . . ?
C45' N5' C43' 110.7(12) . . ?
C41' N5' C43' 107.0(12) . . ?
C45' N5' Zn1 110.9(7) . . ?
C41' N5' Zn1 110.3(7) . . ?
C43' N5' Zn1 109.2(7) . . ?
C46' N6' C42' 110.8(12) . . ?
C46' N6' C44' 108.6(12) . . ?
C42' N6' C44' 106.7(12) . . ?
C46' N6' Zn2 110.1(7) . . ?
C42' N6' Zn2 110.8(7) . . ?
C44' N6' Zn2 109.7(7) . . ?
C7 O1 Zn2 129.8(5) . . ?
C8 O2 Zn2 129.5(6) . . ?
C40 O3 Zn1 130.9(6) . . ?
C21 O4 Zn1 129.8(5) . . ?
O4 Zn1 O3 98.3(2) . . ?
O4 Zn1 N3 89.6(2) . . ?
O3 Zn1 N3 155.1(3) . . ?
O4 Zn1 N4 157.9(2) . . ?
O3 Zn1 N4 87.9(3) . . ?
N3 Zn1 N4 76.7(3) . . ?
O4 Zn1 N5 98.8(2) . . ?
O3 Zn1 N5 99.1(2) . . ?
N3 Zn1 N5 102.9(2) . . ?
N4 Zn1 N5 101.0(2) . . ?
O4 Zn1 N5' 98.8(2) . . ?
O3 Zn1 N5' 99.1(2) . . ?
N3 Zn1 N5' 102.9(2) . . ?
N4 Zn1 N5' 101.0(2) . . ?
O1 Zn2 O2 97.2(2) . . ?
O1 Zn2 N1 89.4(3) . . ?
O2 Zn2 N1 154.1(3) . . ?
O1 Zn2 N2 158.6(3) . . ?
O2 Zn2 N2 89.2(3) . . ?
N1 Zn2 N2 76.6(3) . . ?
O1 Zn2 N6' 99.4(2) . . ?
O2 Zn2 N6' 99.5(2) . . ?
N1 Zn2 N6' 104.1(2) . . ?
N2 Zn2 N6' 99.6(2) . . ?
O1 Zn2 N6 99.4(2) . . ?
O2 Zn2 N6 99.5(2) . . ?
N1 Zn2 N6 104.1(2) . . ?
N2 Zn2 N6 99.6(2) . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_2-120K
_database_code_depnum_ccdc_archive 'CCDC 2033283'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 N6 O4 Zn2'
_chemical_formula_weight         871.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.8463(4)
_cell_length_b                   6.49341(12)
_cell_length_c                   27.0149(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3832.25(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    26729
_cell_measurement_theta_min      3.272
_cell_measurement_theta_max      73.654

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1800.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.983
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26729
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.272
_diffrn_reflns_theta_max         73.654
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7716
_reflns_number_gt                6514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+2.5716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7293
_refine_ls_number_parameters     524
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4065(3) -0.2238(10) 0.6355(2) 0.0153(12) Uani 1 1 d . . . . .
C2 C 0.3608(3) -0.3807(11) 0.6304(3) 0.0242(15) Uani 1 1 d . . . . .
H2 H 0.3653 -0.4786 0.6055 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3105(3) -0.3919(11) 0.6611(3) 0.0243(15) Uani 1 1 d . . . . .
H3 H 0.2821 -0.4971 0.6568 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3016(3) -0.2454(11) 0.6988(3) 0.0237(15) Uani 1 1 d . . . . .
H4 H 0.2678 -0.2535 0.7197 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3437(3) -0.0909(11) 0.7041(3) 0.0230(14) Uani 1 1 d . . . . .
H5 H 0.3376 0.0076 0.7286 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3961(3) -0.0754(10) 0.6738(2) 0.0156(12) Uani 1 1 d . . . . .
C7 C 0.4369(3) 0.0905(10) 0.6845(2) 0.0147(12) Uani 1 1 d . . . . .
H7 H 0.4266 0.1761 0.7108 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5240(3) 0.3023(10) 0.6737(2) 0.0145(12) Uani 1 1 d . . . . .
C9 C 0.5027(3) 0.4784(10) 0.6977(2) 0.0161(12) Uani 1 1 d . . . . .
H9 H 0.4617 0.4879 0.7067 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5421(3) 0.6385(11) 0.7082(3) 0.0221(14) Uani 1 1 d . . . . .
H10 H 0.5277 0.7549 0.7244 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6032(3) 0.6265(10) 0.6945(2) 0.0186(13) Uani 1 1 d . . . . .
H11 H 0.6298 0.7332 0.7025 0.022 Uiso 1 1 calc R U . . .
C12 C 0.6246(3) 0.4570(10) 0.6691(2) 0.0185(13) Uani 1 1 d . . . . .
H12 H 0.6654 0.4517 0.6592 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5855(3) 0.2933(10) 0.6583(2) 0.0156(13) Uani 1 1 d . . . . .
C14 C 0.6583(3) 0.0696(10) 0.6239(2) 0.0164(12) Uani 1 1 d . . . . .
H14 H 0.6875 0.1492 0.6400 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6804(3) -0.0970(9) 0.5937(2) 0.0134(12) Uani 1 1 d . . . . .
C16 C 0.7451(3) -0.1142(10) 0.5903(2) 0.0193(14) Uani 1 1 d . . . . .
H16 H 0.7696 -0.0219 0.6076 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7724(3) -0.2634(11) 0.5621(3) 0.0229(15) Uani 1 1 d . . . . .
H17 H 0.8148 -0.2716 0.5600 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7356(3) -0.4032(10) 0.5363(3) 0.0215(14) Uani 1 1 d . . . . .
H18 H 0.7538 -0.5058 0.5174 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6728(3) -0.3911(10) 0.5386(3) 0.0211(14) Uani 1 1 d . . . . .
H19 H 0.6496 -0.4854 0.5207 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6421(3) -0.2397(10) 0.5673(2) 0.0149(12) Uani 1 1 d . . . . .
C21 C 0.3259(3) 0.7249(10) 0.4337(2) 0.0158(12) Uani 1 1 d . . . . .
C22 C 0.2977(3) 0.8882(10) 0.4601(3) 0.0198(13) Uani 1 1 d . . . . .
H22 H 0.3224 0.9805 0.4771 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2360(3) 0.9156(11) 0.4615(3) 0.0221(14) Uani 1 1 d . . . . .
H23 H 0.2197 1.0255 0.4792 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1967(3) 0.7792(10) 0.4364(3) 0.0214(14) Uani 1 1 d . . . . .
H24 H 0.1546 0.7986 0.4371 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2217(3) 0.6177(10) 0.4110(3) 0.0204(14) Uani 1 1 d . . . . .
H25 H 0.1958 0.5271 0.3944 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2855(3) 0.5839(10) 0.4090(3) 0.0174(13) Uani 1 1 d . . . . .
C27 C 0.3055(3) 0.4110(9) 0.3806(2) 0.0147(12) Uani 1 1 d . . . . .
H27 H 0.2752 0.3328 0.3654 0.018 Uiso 1 1 calc R U . . .
C28 C 0.3751(3) 0.1763(10) 0.3452(2) 0.0171(13) Uani 1 1 d . . . . .
C29 C 0.3340(3) 0.0201(10) 0.3340(2) 0.0195(13) Uani 1 1 d . . . . .
H29 H 0.2938 0.0297 0.3450 0.023 Uiso 1 1 calc R U . . .
C30 C 0.3518(3) -0.1496(10) 0.3066(2) 0.0207(14) Uani 1 1 d . . . . .
H30 H 0.3233 -0.2498 0.2982 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4125(3) -0.1706(10) 0.2917(2) 0.0206(14) Uani 1 1 d . . . . .
H31 H 0.4247 -0.2862 0.2739 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4544(3) -0.0186(10) 0.3034(2) 0.0181(13) Uani 1 1 d . . . . .
H32 H 0.4951 -0.0342 0.2939 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4369(3) 0.1571(9) 0.3291(2) 0.0145(12) Uani 1 1 d . . . . .
C34 C 0.5280(3) 0.3518(10) 0.3210(2) 0.0161(13) Uani 1 1 d . . . . .
H34 H 0.5402 0.2549 0.2976 0.019 Uiso 1 1 calc R U . . .
C35 C 0.5687(3) 0.5212(10) 0.3298(2) 0.0176(13) Uani 1 1 d . . . . .
C36 C 0.6219(3) 0.5265(11) 0.2999(3) 0.0214(14) Uani 1 1 d . . . . .
H36 H 0.6291 0.4188 0.2780 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6516(3) 0.8494(11) 0.3347(3) 0.0255(15) Uani 1 1 d . . . . .
H38 H 0.6784 0.9606 0.3361 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6009(3) 0.8464(11) 0.3645(3) 0.0238(14) Uani 1 1 d . . . . .
H39 H 0.5948 0.9552 0.3864 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5571(3) 0.6844(10) 0.3636(2) 0.0161(12) Uani 1 1 d . . . . .
C41 C 0.4843(5) -0.0100(12) 0.4984(3) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.4498 -0.0957 0.5078 0.048 Uiso 1 1 calc R U . . .
H41B H 0.5188 -0.0993 0.4914 0.048 Uiso 1 1 calc R U . . .
C42 C 0.4470(4) 0.2607(14) 0.5509(3) 0.038(2) Uani 1 1 d . . . . .
H42B H 0.4580 0.3589 0.5765 0.045 Uiso 1 1 calc R U . . .
H42A H 0.4138 0.1762 0.5634 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5504(3) 0.2667(14) 0.5236(3) 0.0348(19) Uani 1 1 d . . . . .
H43B H 0.5857 0.1846 0.5144 0.042 Uiso 1 1 calc R U . . .
H43A H 0.5621 0.3565 0.5506 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5302(3) 0.3964(13) 0.4794(3) 0.0273(16) Uani 1 1 d . . . . .
H44A H 0.5306 0.5409 0.4885 0.033 Uiso 1 1 calc R U . . .
H44B H 0.5587 0.3770 0.4523 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4257(3) 0.3756(12) 0.5051(3) 0.0269(16) Uani 1 1 d . . . . .
H45A H 0.3848 0.3307 0.4963 0.032 Uiso 1 1 calc R U . . .
H45B H 0.4242 0.5221 0.5120 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4679(4) 0.1157(11) 0.4517(3) 0.0315(18) Uani 1 1 d . . . . .
H46B H 0.4975 0.0878 0.4258 0.038 Uiso 1 1 calc R U . . .
H46A H 0.4278 0.0749 0.4398 0.038 Uiso 1 1 calc R U . . .
C37B C 0.6634(3) 0.6869(12) 0.3023(3) 0.0238(15) Uani 1 1 d . . . . .
H37 H 0.6985 0.6865 0.2827 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4868(2) 0.1322(8) 0.66093(19) 0.0141(11) Uani 1 1 d . . . . .
N2 N 0.6016(2) 0.1186(8) 0.6306(2) 0.0129(10) Uani 1 1 d . . . . .
N3 N 0.3616(2) 0.3518(8) 0.3739(2) 0.0139(10) Uani 1 1 d . . . . .
N4 N 0.4758(3) 0.3217(8) 0.3426(2) 0.0146(11) Uani 1 1 d . . . . .
N5 N 0.5000(2) 0.1295(8) 0.53980(19) 0.0103(10) Uani 1 1 d . . . . .
N6 N 0.4678(2) 0.3372(8) 0.4633(2) 0.0126(10) Uani 1 1 d . . . . .
O1 O 0.45210(18) -0.2262(6) 0.60563(19) 0.0171(9) Uani 1 1 d . . . . .
O2 O 0.5830(2) -0.2399(7) 0.56878(17) 0.0168(9) Uani 1 1 d . . . . .
O3 O 0.3851(2) 0.7132(7) 0.43272(17) 0.0165(9) Uani 1 1 d . . . . .
O4 O 0.5101(2) 0.6971(7) 0.39277(18) 0.0183(9) Uani 1 1 d . . . . .
Zn1 Zn 0.43923(3) 0.51022(12) 0.40003(3) 0.01285(17) Uani 1 1 d . . . . .
Zn2 Zn 0.52595(3) -0.04766(12) 0.60244(3) 0.01324(18) Uani 1 1 d . . . . .


_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
C1 O1 1.281(8) . ?
C1 C2 1.432(9) . ?
C1 C6 1.433(9) . ?
C2 C3 1.380(10) . ?
C3 C4 1.408(11) . ?
C4 C5 1.369(10) . ?
C5 C6 1.410(9) . ?
C6 C7 1.428(9) . ?
C7 N1 1.292(8) . ?
C8 C9 1.395(9) . ?
C8 C13 1.408(9) . ?
C8 N1 1.414(8) . ?
C9 C10 1.379(10) . ?
C10 C11 1.387(10) . ?
C11 C12 1.379(10) . ?
C12 C13 1.395(9) . ?
C13 N2 1.403(8) . ?
C14 N2 1.292(8) . ?
C14 C15 1.438(9) . ?
C15 C16 1.421(8) . ?
C15 C20 1.437(9) . ?
C16 C17 1.369(10) . ?
C17 C18 1.398(10) . ?
C18 C19 1.376(9) . ?
C19 C20 1.421(9) . ?
C20 O2 1.291(8) . ?
C21 O3 1.295(8) . ?
C21 C22 1.419(9) . ?
C21 C26 1.436(9) . ?
C22 C23 1.359(9) . ?
C23 C24 1.407(10) . ?
C24 C25 1.367(9) . ?
C25 C26 1.412(8) . ?
C26 C27 1.428(9) . ?
C27 N3 1.297(8) . ?
C28 C29 1.388(9) . ?
C28 N3 1.411(8) . ?
C28 C33 1.422(9) . ?
C29 C30 1.383(9) . ?
C30 C31 1.391(10) . ?
C31 C32 1.384(10) . ?
C32 C33 1.390(9) . ?
C33 N4 1.414(8) . ?
C34 N4 1.297(9) . ?
C34 C35 1.434(9) . ?
C35 C36 1.414(9) . ?
C35 C40 1.421(10) . ?
C36 C37B 1.383(10) . ?
C38 C39 1.371(10) . ?
C38 C37B 1.395(11) . ?
C39 C40 1.422(9) . ?
C40 O4 1.297(8) . ?
C41 N5 1.479(9) . ?
C41 C46 1.546(10) . ?
C42 N5 1.469(9) . ?
C42 C45 1.519(9) . ?
C43 N5 1.482(9) . ?
C43 C44 1.525(10) . ?
C44 N6 1.481(8) . ?
C45 N6 1.478(8) . ?
C46 N6 1.472(9) . ?
N1 Zn2 2.143(5) . ?
N2 Zn2 2.115(5) . ?
N3 Zn1 2.105(5) . ?
N4 Zn1 2.132(5) . ?
N5 Zn2 2.123(5) . ?
N6 Zn1 2.138(5) . ?
O1 Zn2 1.989(4) . ?
O2 Zn2 1.985(4) . ?
O3 Zn1 1.979(4) . ?
O4 Zn1 1.977(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.2(6) . . ?
O1 C1 C6 125.9(6) . . ?
C2 C1 C6 115.9(6) . . ?
C3 C2 C1 122.4(7) . . ?
C2 C3 C4 120.6(6) . . ?
C5 C4 C3 118.5(6) . . ?
C4 C5 C6 122.5(7) . . ?
C5 C6 C7 116.3(6) . . ?
C5 C6 C1 120.0(6) . . ?
C7 C6 C1 123.7(6) . . ?
N1 C7 C6 125.8(6) . . ?
C9 C8 C13 119.4(6) . . ?
C9 C8 N1 124.2(6) . . ?
C13 C8 N1 116.4(6) . . ?
C10 C9 C8 120.3(6) . . ?
C9 C10 C11 120.3(6) . . ?
C12 C11 C10 120.3(6) . . ?
C11 C12 C13 120.3(6) . . ?
C12 C13 N2 125.1(6) . . ?
C12 C13 C8 119.4(6) . . ?
N2 C13 C8 115.4(6) . . ?
N2 C14 C15 125.9(6) . . ?
C16 C15 C20 119.7(6) . . ?
C16 C15 C14 115.5(5) . . ?
C20 C15 C14 124.8(5) . . ?
C17 C16 C15 121.7(6) . . ?
C16 C17 C18 119.1(6) . . ?
C19 C18 C17 121.0(6) . . ?
C18 C19 C20 122.3(6) . . ?
O2 C20 C19 119.1(6) . . ?
O2 C20 C15 124.6(6) . . ?
C19 C20 C15 116.3(6) . . ?
O3 C21 C22 119.2(6) . . ?
O3 C21 C26 124.6(6) . . ?
C22 C21 C26 116.2(6) . . ?
C23 C22 C21 122.9(7) . . ?
C22 C23 C24 120.5(6) . . ?
C25 C24 C23 118.8(6) . . ?
C24 C25 C26 122.1(6) . . ?
C25 C26 C27 116.4(6) . . ?
C25 C26 C21 119.4(6) . . ?
C27 C26 C21 124.2(6) . . ?
N3 C27 C26 126.7(6) . . ?
C29 C28 N3 125.1(6) . . ?
C29 C28 C33 118.9(6) . . ?
N3 C28 C33 116.0(6) . . ?
C30 C29 C28 121.1(7) . . ?
C29 C30 C31 120.1(6) . . ?
C32 C31 C30 119.6(6) . . ?
C31 C32 C33 121.1(6) . . ?
C32 C33 N4 125.7(6) . . ?
C32 C33 C28 119.1(6) . . ?
N4 C33 C28 115.2(6) . . ?
N4 C34 C35 125.9(6) . . ?
C36 C35 C40 119.6(6) . . ?
C36 C35 C34 115.7(6) . . ?
C40 C35 C34 124.6(6) . . ?
C37B C36 C35 122.1(7) . . ?
C39 C38 C37B 120.5(7) . . ?
C38 C39 C40 122.9(7) . . ?
O4 C40 C39 118.3(6) . . ?
O4 C40 C35 125.4(6) . . ?
C39 C40 C35 116.3(6) . . ?
N5 C41 C46 110.4(6) . . ?
N5 C42 C45 111.1(6) . . ?
N5 C43 C44 110.5(6) . . ?
N6 C44 C43 110.6(6) . . ?
N6 C45 C42 110.5(5) . . ?
N6 C46 C41 110.0(6) . . ?
C36 C37B C38 118.5(6) . . ?
C7 N1 C8 121.9(6) . . ?
C7 N1 Zn2 125.9(5) . . ?
C8 N1 Zn2 112.1(4) . . ?
C14 N2 C13 120.9(6) . . ?
C14 N2 Zn2 124.9(4) . . ?
C13 N2 Zn2 114.2(4) . . ?
C27 N3 C28 121.0(6) . . ?
C27 N3 Zn1 124.7(4) . . ?
C28 N3 Zn1 114.2(4) . . ?
C34 N4 C33 121.8(6) . . ?
C34 N4 Zn1 124.8(5) . . ?
C33 N4 Zn1 113.3(4) . . ?
C42 N5 C41 109.1(7) . . ?
C42 N5 C43 107.2(6) . . ?
C41 N5 C43 108.5(6) . . ?
C42 N5 Zn2 111.2(4) . . ?
C41 N5 Zn2 109.4(4) . . ?
C43 N5 Zn2 111.4(4) . . ?
C46 N6 C45 109.2(6) . . ?
C46 N6 C44 108.4(6) . . ?
C45 N6 C44 107.7(6) . . ?
C46 N6 Zn1 110.1(4) . . ?
C45 N6 Zn1 109.9(4) . . ?
C44 N6 Zn1 111.5(4) . . ?
C1 O1 Zn2 130.6(4) . . ?
C20 O2 Zn2 129.9(4) . . ?
C21 O3 Zn1 130.1(4) . . ?
C40 O4 Zn1 129.9(4) . . ?
O4 Zn1 O3 95.95(18) . . ?
O4 Zn1 N3 153.9(2) . . ?
O3 Zn1 N3 89.6(2) . . ?
O4 Zn1 N4 89.2(2) . . ?
O3 Zn1 N4 158.6(2) . . ?
N3 Zn1 N4 77.2(2) . . ?
O4 Zn1 N6 100.0(2) . . ?
O3 Zn1 N6 99.7(2) . . ?
N3 Zn1 N6 104.3(2) . . ?
N4 Zn1 N6 99.80(19) . . ?
O2 Zn2 O1 99.39(18) . . ?
O2 Zn2 N2 89.7(2) . . ?
O1 Zn2 N2 156.3(2) . . ?
O2 Zn2 N5 98.2(2) . . ?
O1 Zn2 N5 97.7(2) . . ?
N2 Zn2 N5 102.6(2) . . ?
O2 Zn2 N1 158.6(2) . . ?
O1 Zn2 N1 87.8(2) . . ?
N2 Zn2 N1 76.6(2) . . ?
N5 Zn2 N1 100.72(19) . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 2032949'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.6779(6)
_cell_length_b                   11.9570(2)
_cell_length_c                   24.5237(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.496(2)
_cell_angle_gamma                90
_cell_volume                     7527.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    79341
_cell_measurement_theta_min      2.495
_cell_measurement_theta_max      30.736

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79341
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         30.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23448
_reflns_number_gt                12601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+2.5261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18972
_refine_ls_number_parameters     991
_refine_ls_number_restraints     1212
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 1.10447(9) 0.71861(17) 0.60639(8) 0.0455(5) Uani 1 1 d . U . . .
C2 C 1.13870(10) 0.74383(19) 0.65222(9) 0.0529(5) Uani 1 1 d . U . . .
C3 C 1.18995(10) 0.7120(2) 0.64940(11) 0.0672(7) Uani 1 1 d . U . . .
H3 H 1.2121 0.7308 0.6786 0.081 Uiso 1 1 calc R U . . .
C4 C 1.21158(11) 0.6531(3) 0.60584(12) 0.0735(8) Uani 1 1 d . U . . .
C5 C 1.17898(10) 0.6295(2) 0.56266(11) 0.0642(7) Uani 1 1 d . U . . .
H5 H 1.1921 0.5913 0.5330 0.077 Uiso 1 1 calc R U . . .
C6 C 1.12573(9) 0.66117(18) 0.56117(9) 0.0480(5) Uani 1 1 d . U . . .
C7 C 1.09642(9) 0.62857(17) 0.51335(8) 0.0458(5) Uani 1 1 d . U . . .
H7 H 1.1144 0.5894 0.4870 0.055 Uiso 1 1 calc R U . . .
C8 C 1.02206(8) 0.61003(16) 0.45425(8) 0.0400(4) Uani 1 1 d . U . . .
C9 C 1.04714(9) 0.56931(19) 0.40869(9) 0.0510(5) Uani 1 1 d . U . . .
H9 H 1.0833 0.5649 0.4090 0.061 Uiso 1 1 calc R U . . .
C10 C 1.01871(10) 0.5356(2) 0.36318(9) 0.0583(6) Uani 1 1 d . U . . .
H10 H 1.0357 0.5068 0.3332 0.070 Uiso 1 1 calc R U . . .
C11 C 0.96525(10) 0.5443(2) 0.36196(9) 0.0573(6) Uani 1 1 d . U . . .
H11 H 0.9463 0.5223 0.3309 0.069 Uiso 1 1 calc R U . . .
C12 C 0.93953(9) 0.58536(19) 0.40642(8) 0.0500(5) Uani 1 1 d . U . . .
H12 H 0.9034 0.5915 0.4051 0.060 Uiso 1 1 calc R U . . .
C13 C 0.96739(8) 0.61778(16) 0.45331(8) 0.0402(4) Uani 1 1 d . U . . .
C14 C 0.89540(9) 0.65279(17) 0.50987(9) 0.0462(5) Uani 1 1 d . U . . .
H14 H 0.8747 0.6212 0.4822 0.055 Uiso 1 1 calc R U . . .
C15 C 0.86928(9) 0.68917(19) 0.55754(9) 0.0480(5) Uani 1 1 d . U . . .
C16 C 0.81472(10) 0.6748(2) 0.55689(10) 0.0615(6) Uani 1 1 d . U . . .
H16 H 0.7985 0.6439 0.5261 0.074 Uiso 1 1 calc R U . . .
C17 C 0.78484(10) 0.7044(2) 0.59972(11) 0.0665(7) Uani 1 1 d . U . . .
C18 C 0.81131(10) 0.7497(2) 0.64563(10) 0.0632(7) Uani 1 1 d . U . . .
H18 H 0.7914 0.7708 0.6750 0.076 Uiso 1 1 calc R U . . .
C19 C 0.86407(10) 0.76515(19) 0.65043(9) 0.0523(5) Uani 1 1 d . U . . .
C20 C 0.89545(9) 0.73464(17) 0.60507(8) 0.0460(5) Uani 1 1 d . U . . .
C21 C 0.38389(8) 0.73028(17) 0.89910(9) 0.0457(5) Uani 1 1 d . U . . .
C22 C 0.34848(10) 0.75841(18) 0.85447(9) 0.0520(5) Uani 1 1 d . U . . .
C23 C 0.29639(10) 0.7382(2) 0.86064(10) 0.0614(6) Uani 1 1 d . U . . .
H23 H 0.2738 0.7578 0.8319 0.074 Uiso 1 1 calc R U . . .
C24 C 0.27463(10) 0.6902(2) 0.90711(11) 0.0655(7) Uani 1 1 d . U . . .
C25 C 0.30798(9) 0.6628(2) 0.94903(10) 0.0605(6) Uani 1 1 d . U . . .
H25 H 0.2947 0.6299 0.9801 0.073 Uiso 1 1 calc R U . . .
C26 C 0.36241(8) 0.68285(18) 0.94697(9) 0.0478(5) Uani 1 1 d . U . . .
C27 C 0.39256(8) 0.64796(17) 0.99376(9) 0.0461(5) Uani 1 1 d . U . . .
H27 H 0.3746 0.6136 1.0216 0.055 Uiso 1 1 calc R U . . .
C28 C 0.46886(8) 0.61852(16) 1.04852(8) 0.0397(4) Uani 1 1 d . U . . .
C29 C 0.44498(9) 0.58807(19) 1.09663(9) 0.0518(5) Uani 1 1 d . U . . .
H29 H 0.4091 0.5962 1.0996 0.062 Uiso 1 1 calc R U . . .
C30 C 0.47406(10) 0.5460(2) 1.13984(9) 0.0576(6) Uani 1 1 d . U . . .
H30 H 0.4577 0.5251 1.1717 0.069 Uiso 1 1 calc R U . . .
C31 C 0.52722(10) 0.5348(2) 1.13624(9) 0.0568(6) Uani 1 1 d . U . . .
H31 H 0.5465 0.5053 1.1654 0.068 Uiso 1 1 calc R U . . .
C32 C 0.55192(9) 0.56691(18) 1.08971(9) 0.0499(5) Uani 1 1 d . U . . .
H32 H 0.5879 0.5602 1.0879 0.060 Uiso 1 1 calc R U . . .
C33 C 0.52333(8) 0.60962(16) 1.04514(8) 0.0403(4) Uani 1 1 d . U . . .
C34 C 0.59320(8) 0.63300(17) 0.98446(8) 0.0455(5) Uani 1 1 d . U . . .
H34 H 0.6139 0.5973 1.0108 0.055 Uiso 1 1 calc R U . . .
C35 C 0.61830(9) 0.66618(18) 0.93552(9) 0.0474(5) Uani 1 1 d . U . . .
C36 C 0.67163(10) 0.6384(2) 0.93249(10) 0.0619(6) Uani 1 1 d . U . . .
H36 H 0.6877 0.6027 0.9621 0.074 Uiso 1 1 calc R U . . .
C37 C 0.70053(10) 0.6618(2) 0.88804(11) 0.0703(7) Uani 1 1 d . U . . .
C38 C 0.67454(11) 0.7163(2) 0.84453(11) 0.0693(7) Uani 1 1 d . U . . .
H38 H 0.6939 0.7346 0.8143 0.083 Uiso 1 1 calc R U . . .
C39 C 0.62283(10) 0.7447(2) 0.84313(9) 0.0547(6) Uani 1 1 d . U . . .
C40 C 0.59248(9) 0.72033(17) 0.89010(8) 0.0454(5) Uani 1 1 d . U . . .
C41 C 1.0496(2) 0.9320(5) 0.5055(4) 0.093(4) Uani 0.499(8) 1 d . U P A 1
H41A H 1.0632 0.8806 0.4794 0.112 Uiso 0.499(8) 1 d R U P A 1
H41B H 1.0713 0.9312 0.5380 0.112 Uiso 0.499(8) 1 d R U P A 1
C42 C 0.9782(4) 0.9788(4) 0.5587(3) 0.079(3) Uani 0.499(8) 1 d . U P A 1
H42A H 0.9435 0.9567 0.5673 0.095 Uiso 0.499(8) 1 d R U P A 1
H42B H 0.9998 0.9780 0.5913 0.095 Uiso 0.499(8) 1 d R U P A 1
C43 C 0.9639(4) 0.9083(5) 0.4702(3) 0.089(3) Uani 0.499(8) 1 d . U P A 1
H43A H 0.9294 0.8863 0.4799 0.107 Uiso 0.499(8) 1 d R U P A 1
H43B H 0.9762 0.8593 0.4424 0.107 Uiso 0.499(8) 1 d R U P A 1
C44 C 0.4465(2) 0.9435(6) 0.9923(5) 0.099(4) Uani 0.502(10) 1 d . U P B 1
H44A H 0.4258 0.9427 0.9591 0.119 Uiso 0.502(10) 1 d R U P B 1
H44B H 0.4302 0.8977 1.0191 0.119 Uiso 0.502(10) 1 d R U P B 1
C45 C 0.5215(5) 0.9736(5) 0.9421(3) 0.102(4) Uani 0.502(10) 1 d . U P B 1
H45A H 0.5557 0.9469 0.9342 0.122 Uiso 0.502(10) 1 d R U P B 1
H45B H 0.5004 0.9744 0.9091 0.122 Uiso 0.502(10) 1 d R U P B 1
C46 C 0.5284(4) 0.9030(5) 1.0311(3) 0.088(3) Uani 0.502(10) 1 d . U P B 1
H46A H 0.5626 0.8744 1.0244 0.106 Uiso 0.502(10) 1 d R U P B 1
H46B H 0.5120 0.8573 1.0578 0.106 Uiso 0.502(10) 1 d R U P B 1
C47 C 1.11732(11) 0.8013(2) 0.70303(10) 0.0619(6) Uani 1 1 d . U . . .
C48 C 1.26947(13) 0.6207(3) 0.60884(14) 0.1077(13) Uani 1 1 d D U . . .
C49 C 0.72556(11) 0.6893(3) 0.60137(13) 0.0886(9) Uani 1 1 d D U . . .
C50 C 0.88993(10) 0.8096(2) 0.70350(9) 0.0609(6) Uani 1 1 d . U . . .
C51 C 0.36973(10) 0.8047(2) 0.80097(9) 0.0611(6) Uani 1 1 d . U . . .
C52 C 0.21552(11) 0.6706(3) 0.90754(13) 0.0878(9) Uani 1 1 d D U . . .
C53 C 0.75847(12) 0.6318(3) 0.88430(13) 0.0939(10) Uani 1 1 d D U . . .
C54 C 0.59680(10) 0.7991(2) 0.79250(9) 0.0622(6) Uani 1 1 d . U . . .
C55 C 1.07858(15) 0.7230(3) 0.72975(12) 0.0953(11) Uani 1 1 d . U . . .
H55A H 1.0497 0.7094 0.7050 0.143 Uiso 1 1 calc R U . . .
H55B H 1.0662 0.7569 0.7625 0.143 Uiso 1 1 calc R U . . .
H55C H 1.0955 0.6535 0.7386 0.143 Uiso 1 1 calc R U . . .
C56 C 1.16078(13) 0.8299(3) 0.74513(11) 0.0917(10) Uani 1 1 d . U . . .
H56A H 1.1459 0.8651 0.7763 0.138 Uiso 1 1 calc R U . . .
H56B H 1.1852 0.8800 0.7290 0.138 Uiso 1 1 calc R U . . .
H56C H 1.1784 0.7626 0.7564 0.138 Uiso 1 1 calc R U . . .
C57 C 1.09044(11) 0.9117(2) 0.68880(11) 0.0723(7) Uani 1 1 d . U . . .
H57A H 1.0594 0.8972 0.6672 0.108 Uiso 1 1 calc R U . . .
H57B H 1.1136 0.9579 0.6685 0.108 Uiso 1 1 calc R U . . .
H57C H 1.0814 0.9496 0.7217 0.108 Uiso 1 1 calc R U . . .
C58 C 1.2801(4) 0.5549(8) 0.6607(3) 0.168(4) Uani 0.87(3) 1 d D U P C 1
H58A H 1.2634 0.4832 0.6579 0.252 Uiso 0.87(3) 1 d R U P C 1
H58B H 1.2666 0.5951 0.6912 0.252 Uiso 0.87(3) 1 d R U P C 1
H58C H 1.3169 0.5448 0.6660 0.252 Uiso 0.87(3) 1 d R U P C 1
C59 C 1.3017(3) 0.7300(7) 0.6129(4) 0.134(3) Uani 0.87(3) 1 d D U P C 1
H59A H 1.3377 0.7114 0.6191 0.201 Uiso 0.87(3) 1 d R U P C 1
H59B H 1.2899 0.7751 0.6425 0.201 Uiso 0.87(3) 1 d R U P C 1
H59C H 1.2978 0.7709 0.5794 0.201 Uiso 0.87(3) 1 d R U P C 1
C60 C 1.2854(3) 0.5599(12) 0.5575(4) 0.162(4) Uani 0.87(3) 1 d D U P C 1
H60A H 1.3221 0.5451 0.5596 0.243 Uiso 0.87(3) 1 d R U P C 1
H60B H 1.2775 0.6048 0.5259 0.243 Uiso 0.87(3) 1 d R U P C 1
H60C H 1.2667 0.4905 0.5548 0.243 Uiso 0.87(3) 1 d R U P C 1
C61 C 0.7038(3) 0.6472(14) 0.5464(4) 0.125(4) Uani 0.73(4) 1 d D U P D 1
H61A H 0.7135 0.6978 0.5180 0.188 Uiso 0.73(4) 1 d R U P D 1
H61B H 0.7176 0.5743 0.5392 0.188 Uiso 0.73(4) 1 d R U P D 1
H61C H 0.6665 0.6431 0.5476 0.188 Uiso 0.73(4) 1 d R U P D 1
C62 C 0.7103(7) 0.6096(11) 0.6468(5) 0.121(3) Uani 0.73(4) 1 d D U P D 1
H62A H 0.7241 0.6368 0.6810 0.182 Uiso 0.73(4) 1 d R U P D 1
H62B H 0.6730 0.6054 0.6481 0.182 Uiso 0.73(4) 1 d R U P D 1
H62C H 0.7241 0.5366 0.6398 0.182 Uiso 0.73(4) 1 d R U P D 1
C63 C 0.7008(4) 0.8042(6) 0.6112(5) 0.101(2) Uani 0.73(4) 1 d D U P D 1
H63A H 0.7102 0.8546 0.5826 0.152 Uiso 0.73(4) 1 d R U P D 1
H63B H 0.6635 0.7966 0.6113 0.152 Uiso 0.73(4) 1 d R U P D 1
H63C H 0.7130 0.8332 0.6457 0.152 Uiso 0.73(4) 1 d R U P D 1
C64 C 0.84922(13) 0.8469(3) 0.74462(11) 0.0966(11) Uani 1 1 d . U . . .
H64A H 0.8274 0.9038 0.7285 0.145 Uiso 1 1 calc R U . . .
H64B H 0.8666 0.8761 0.7767 0.145 Uiso 1 1 calc R U . . .
H64C H 0.8282 0.7840 0.7544 0.145 Uiso 1 1 calc R U . . .
C65 C 0.92245(14) 0.7153(3) 0.72944(11) 0.0909(10) Uani 1 1 d . U . . .
H65A H 0.9381 0.7411 0.7631 0.136 Uiso 1 1 calc R U . . .
H65B H 0.9492 0.6934 0.7050 0.136 Uiso 1 1 calc R U . . .
H65C H 0.9004 0.6524 0.7365 0.136 Uiso 1 1 calc R U . . .
C66 C 0.92458(11) 0.9103(2) 0.69316(10) 0.0688(7) Uani 1 1 d . U . . .
H66A H 0.9046 0.9674 0.6747 0.103 Uiso 1 1 calc R U . . .
H66B H 0.9530 0.8882 0.6709 0.103 Uiso 1 1 calc R U . . .
H66C H 0.9380 0.9389 0.7273 0.103 Uiso 1 1 calc R U . . .
C67 C 0.40424(12) 0.9080(2) 0.81049(11) 0.0768(8) Uani 1 1 d . U . . .
H67A H 0.4355 0.8865 0.8301 0.115 Uiso 1 1 calc R U . . .
H67B H 0.3857 0.9623 0.8313 0.115 Uiso 1 1 calc R U . . .
H67C H 0.4131 0.9397 0.7760 0.115 Uiso 1 1 calc R U . . .
C68 C 0.40144(14) 0.7131(3) 0.77326(11) 0.0877(10) Uani 1 1 d . U . . .
H68A H 0.3803 0.6474 0.7684 0.132 Uiso 1 1 calc R U . . .
H68B H 0.4315 0.6952 0.7957 0.132 Uiso 1 1 calc R U . . .
H68C H 0.4124 0.7392 0.7384 0.132 Uiso 1 1 calc R U . . .
C69 C 0.32558(13) 0.8413(3) 0.76123(11) 0.0888(10) Uani 1 1 d . U . . .
H69A H 0.3048 0.8974 0.7782 0.133 Uiso 1 1 calc R U . . .
H69B H 0.3042 0.7779 0.7520 0.133 Uiso 1 1 calc R U . . .
H69C H 0.3402 0.8713 0.7287 0.133 Uiso 1 1 calc R U . . .
C70 C 0.1960(13) 0.585(2) 0.8653(12) 0.130(8) Uani 0.42(6) 1 d D U P E 1
H70A H 0.2122 0.5137 0.8724 0.195 Uiso 0.42(6) 1 d R U P E 1
H70B H 0.1589 0.5773 0.8677 0.195 Uiso 0.42(6) 1 d R U P E 1
H70C H 0.2045 0.6097 0.8294 0.195 Uiso 0.42(6) 1 d R U P E 1
C71 C 0.1992(9) 0.632(3) 0.9643(7) 0.107(5) Uani 0.42(6) 1 d D U P E 1
H71A H 0.2149 0.5605 0.9726 0.160 Uiso 0.42(6) 1 d R U P E 1
H71B H 0.2105 0.6856 0.9911 0.160 Uiso 0.42(6) 1 d R U P E 1
H71C H 0.1620 0.6247 0.9648 0.160 Uiso 0.42(6) 1 d R U P E 1
C72 C 0.1897(11) 0.7839(12) 0.8964(12) 0.092(4) Uani 0.42(6) 1 d D U P E 1
H72A H 0.2022 0.8374 0.9228 0.139 Uiso 0.42(6) 1 d R U P E 1
H72B H 0.1981 0.8088 0.8605 0.139 Uiso 0.42(6) 1 d R U P E 1
H72C H 0.1526 0.7764 0.8988 0.139 Uiso 0.42(6) 1 d R U P E 1
C73 C 0.7803(2) 0.5730(7) 0.9340(3) 0.143(3) Uani 0.721(6) 1 d D U P F 1
H73A H 0.7719 0.6149 0.9661 0.214 Uiso 0.721(6) 1 d R U P F 1
H73B H 0.7653 0.4996 0.9362 0.214 Uiso 0.721(6) 1 d R U P F 1
H73C H 0.8174 0.5670 0.9316 0.214 Uiso 0.721(6) 1 d R U P F 1
C74 C 0.7689(3) 0.5745(6) 0.8320(2) 0.123(2) Uani 0.721(6) 1 d D U P F 1
H74A H 0.7539 0.6170 0.8023 0.184 Uiso 0.721(6) 1 d R U P F 1
H74B H 0.8058 0.5685 0.8276 0.184 Uiso 0.721(6) 1 d R U P F 1
H74C H 0.7538 0.5011 0.8322 0.184 Uiso 0.721(6) 1 d R U P F 1
C75 C 0.79055(19) 0.7474(5) 0.8827(2) 0.1107(19) Uani 0.721(6) 1 d D U P F 1
H75A H 0.7852 0.7884 0.9158 0.166 Uiso 0.721(6) 1 d R U P F 1
H75B H 0.8270 0.7316 0.8793 0.166 Uiso 0.721(6) 1 d R U P F 1
H75C H 0.7786 0.7912 0.8521 0.166 Uiso 0.721(6) 1 d R U P F 1
C76 C 0.63610(13) 0.8228(3) 0.74799(12) 0.1002(12) Uani 1 1 d . U . . .
H76A H 0.6632 0.8707 0.7623 0.150 Uiso 1 1 calc R U . . .
H76B H 0.6187 0.8589 0.7177 0.150 Uiso 1 1 calc R U . . .
H76C H 0.6511 0.7537 0.7361 0.150 Uiso 1 1 calc R U . . .
C77 C 0.55540(14) 0.7194(3) 0.76896(11) 0.0905(10) Uani 1 1 d . U . . .
H77A H 0.5396 0.7519 0.7367 0.136 Uiso 1 1 calc R U . . .
H77B H 0.5292 0.7069 0.7955 0.136 Uiso 1 1 calc R U . . .
H77C H 0.5714 0.6495 0.7598 0.136 Uiso 1 1 calc R U . . .
C78 C 0.57152(11) 0.9104(2) 0.80658(11) 0.0701(7) Uani 1 1 d . U . . .
H78A H 0.5964 0.9567 0.8258 0.105 Uiso 1 1 calc R U . . .
H78B H 0.5422 0.8973 0.8292 0.105 Uiso 1 1 calc R U . . .
H78C H 0.5601 0.9473 0.7736 0.105 Uiso 1 1 calc R U . . .
C41' C 1.0343(4) 0.9717(5) 0.5537(3) 0.093(4) Uani 0.501(8) 1 d . U P A 2
H41C H 1.0687 0.9406 0.5552 0.111 Uiso 0.501(8) 1 d R U P A 2
H41D H 1.0207 0.9749 0.5897 0.111 Uiso 0.501(8) 1 d R U P A 2
C42' C 0.9492(2) 0.9472(5) 0.5172(4) 0.093(4) Uani 0.501(8) 1 d . U P A 2
H42C H 0.9350 0.9469 0.5530 0.112 Uiso 0.501(8) 1 d R U P A 2
H42D H 0.9275 0.9030 0.4931 0.112 Uiso 0.501(8) 1 d R U P A 2
C43' C 1.0219(4) 0.9010(4) 0.4648(3) 0.084(3) Uani 0.501(8) 1 d . U P A 2
H43C H 1.0563 0.8699 0.4669 0.100 Uiso 0.501(8) 1 d R U P A 2
H43D H 1.0004 0.8567 0.4406 0.100 Uiso 0.501(8) 1 d R U P A 2
C44' C 0.4679(4) 0.9775(4) 0.9457(3) 0.084(3) Uani 0.498(10) 1 d . U P B 2
H44C H 0.4322 0.9536 0.9427 0.101 Uiso 0.498(10) 1 d R U P B 2
H44D H 0.4827 0.9782 0.9101 0.101 Uiso 0.498(10) 1 d R U P B 2
C45' C 0.5493(2) 0.9354(5) 0.9855(5) 0.096(4) Uani 0.498(10) 1 d . U P B 2
H45C H 0.5683 0.8844 1.0088 0.115 Uiso 0.498(10) 1 d R U P B 2
H45D H 0.5643 0.9360 0.9500 0.115 Uiso 0.498(10) 1 d R U P B 2
C46' C 0.4726(4) 0.9064(5) 1.0342(3) 0.098(4) Uani 0.498(10) 1 d . U P B 2
H46C H 0.4369 0.8830 1.0307 0.117 Uiso 0.498(10) 1 d R U P B 2
H46D H 0.4909 0.8582 1.0594 0.117 Uiso 0.498(10) 1 d R U P B 2
C58' C 1.2802(15) 0.556(2) 0.6619(9) 0.085(10) Uani 0.13(3) 1 d D U P C 2
H58D H 1.2570 0.4935 0.6636 0.127 Uiso 0.13(3) 1 d R U P C 2
H58E H 1.2750 0.6044 0.6926 0.127 Uiso 0.13(3) 1 d R U P C 2
H58F H 1.3156 0.5301 0.6626 0.127 Uiso 0.13(3) 1 d R U P C 2
C59' C 1.3130(16) 0.707(4) 0.603(2) 0.121(11) Uani 0.13(3) 1 d D U P C 2
H59D H 1.3458 0.6688 0.6068 0.182 Uiso 0.13(3) 1 d R U P C 2
H59E H 1.3111 0.7646 0.6301 0.182 Uiso 0.13(3) 1 d R U P C 2
H59F H 1.3101 0.7400 0.5673 0.182 Uiso 0.13(3) 1 d R U P C 2
C60' C 1.283(2) 0.513(4) 0.579(3) 0.176(15) Uani 0.13(3) 1 d D U P C 2
H60D H 1.3201 0.5099 0.5741 0.264 Uiso 0.13(3) 1 d R U P C 2
H60E H 1.2654 0.5059 0.5444 0.264 Uiso 0.13(3) 1 d R U P C 2
H60F H 1.2730 0.4533 0.6026 0.264 Uiso 0.13(3) 1 d R U P C 2
C61' C 0.7038(13) 0.608(4) 0.5579(14) 0.173(13) Uani 0.27(4) 1 d D U P D 2
H61D H 0.7237 0.5403 0.5589 0.259 Uiso 0.27(4) 1 d R U P D 2
H61E H 0.6680 0.5919 0.5652 0.259 Uiso 0.27(4) 1 d R U P D 2
H61F H 0.7060 0.6418 0.5224 0.259 Uiso 0.27(4) 1 d R U P D 2
C62' C 0.7173(15) 0.631(3) 0.6564(9) 0.113(7) Uani 0.27(4) 1 d D U P D 2
H62D H 0.7369 0.5630 0.6580 0.169 Uiso 0.27(4) 1 d R U P D 2
H62E H 0.7289 0.6799 0.6855 0.169 Uiso 0.27(4) 1 d R U P D 2
H62F H 0.6810 0.6150 0.6603 0.169 Uiso 0.27(4) 1 d R U P D 2
C63' C 0.6941(15) 0.798(2) 0.5999(19) 0.158(12) Uani 0.27(4) 1 d D U P D 2
H63D H 0.6577 0.7804 0.6011 0.237 Uiso 0.27(4) 1 d R U P D 2
H63E H 0.7039 0.8431 0.6308 0.237 Uiso 0.27(4) 1 d R U P D 2
H63F H 0.7010 0.8376 0.5669 0.237 Uiso 0.27(4) 1 d R U P D 2
C70' C 0.2030(9) 0.5976(15) 0.8569(7) 0.109(4) Uani 0.58(6) 1 d D U P E 2
H70D H 0.2220 0.5286 0.8598 0.164 Uiso 0.58(6) 1 d R U P E 2
H70E H 0.1663 0.5822 0.8550 0.164 Uiso 0.58(6) 1 d R U P E 2
H70F H 0.2129 0.6366 0.8245 0.164 Uiso 0.58(6) 1 d R U P E 2
C71' C 0.1992(9) 0.603(3) 0.9578(8) 0.154(8) Uani 0.58(6) 1 d D U P E 2
H71D H 0.2185 0.5344 0.9598 0.231 Uiso 0.58(6) 1 d R U P E 2
H71E H 0.2064 0.6465 0.9901 0.231 Uiso 0.58(6) 1 d R U P E 2
H71F H 0.1626 0.5870 0.9550 0.231 Uiso 0.58(6) 1 d R U P E 2
C72' C 0.1855(10) 0.7801(12) 0.9035(10) 0.117(5) Uani 0.58(6) 1 d D U P E 2
H72D H 0.1488 0.7651 0.9039 0.175 Uiso 0.58(6) 1 d R U P E 2
H72E H 0.1951 0.8271 0.9339 0.175 Uiso 0.58(6) 1 d R U P E 2
H72F H 0.1938 0.8172 0.8701 0.175 Uiso 0.58(6) 1 d R U P E 2
C73' C 0.7580(5) 0.4953(7) 0.8877(6) 0.103(4) Uani 0.279(6) 1 d D U P F 2
H73D H 0.7387 0.4656 0.8569 0.155 Uiso 0.279(6) 1 d R U P F 2
H73E H 0.7931 0.4677 0.8874 0.155 Uiso 0.279(6) 1 d R U P F 2
H73F H 0.7419 0.4722 0.9207 0.155 Uiso 0.279(6) 1 d R U P F 2
C74' C 0.7809(7) 0.6503(15) 0.8296(5) 0.134(7) Uani 0.279(6) 1 d D U P F 2
H74D H 0.7573 0.6220 0.8019 0.201 Uiso 0.279(6) 1 d R U P F 2
H74E H 0.7862 0.7289 0.8240 0.201 Uiso 0.279(6) 1 d R U P F 2
H74F H 0.8137 0.6120 0.8277 0.201 Uiso 0.279(6) 1 d R U P F 2
C75' C 0.7888(5) 0.6698(16) 0.9330(6) 0.142(7) Uani 0.279(6) 1 d D U P F 2
H75D H 0.7700 0.6528 0.9652 0.213 Uiso 0.279(6) 1 d R U P F 2
H75E H 0.8219 0.6322 0.9345 0.213 Uiso 0.279(6) 1 d R U P F 2
H75F H 0.7944 0.7491 0.9308 0.213 Uiso 0.279(6) 1 d R U P F 2
N1 N 1.04770(7) 0.64778(13) 0.50284(6) 0.0401(4) Uani 1 1 d . U . . .
N2 N 0.94489(7) 0.65919(13) 0.50115(6) 0.0403(4) Uani 1 1 d . U . . .
N3 N 0.44240(7) 0.65932(13) 1.00135(6) 0.0404(4) Uani 1 1 d . U . . .
N4 N 0.54474(6) 0.64747(13) 0.99582(6) 0.0399(4) Uani 1 1 d . U . . .
N5 N 0.99922(7) 0.89953(13) 0.51923(6) 0.0405(4) Uani 1 1 d . U . . .
N6 N 0.49681(7) 0.89940(13) 0.98092(7) 0.0405(4) Uani 1 1 d . U . . .
O1 O 1.05606(6) 0.74708(12) 0.60808(6) 0.0505(4) Uani 1 1 d . U . . .
O2 O 0.94533(6) 0.74740(12) 0.60882(6) 0.0498(4) Uani 1 1 d . U . . .
O3 O 0.43315(6) 0.74805(13) 0.89398(6) 0.0512(4) Uani 1 1 d . U . . .
O4 O 0.54383(6) 0.74601(12) 0.88988(6) 0.0488(4) Uani 1 1 d . U . . .
Zn1 Zn 0.99893(2) 0.73234(2) 0.55466(2) 0.03889(7) Uani 1 1 d . U . . .
Zn2 Zn 0.49171(2) 0.73214(2) 0.94576(2) 0.03840(7) Uani 1 1 d . 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
C1 O1 1.291(3) . ?
C1 C6 1.425(3) . ?
C1 C2 1.441(3) . ?
C2 C3 1.374(4) . ?
C2 C47 1.537(3) . ?
C3 C4 1.406(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(3) . ?
C4 C48 1.536(4) . ?
C5 C6 1.418(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(3) . ?
C7 N1 1.291(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(3) . ?
C8 C13 1.406(3) . ?
C8 N1 1.420(2) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.411(2) . ?
C14 N2 1.296(3) . ?
C14 C15 1.431(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(3) . ?
C15 C20 1.437(3) . ?
C16 C17 1.364(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(4) . ?
C17 C49 1.534(4) . ?
C18 C19 1.369(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.438(3) . ?
C19 C50 1.540(3) . ?
C20 O2 1.291(3) . ?
C21 O3 1.292(3) . ?
C21 C26 1.428(3) . ?
C21 C22 1.444(3) . ?
C22 C23 1.371(4) . ?
C22 C51 1.537(3) . ?
C23 C24 1.405(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(3) . ?
C24 C52 1.536(4) . ?
C25 C26 1.420(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.429(3) . ?
C27 N3 1.296(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(3) . ?
C28 C33 1.407(3) . ?
C28 N3 1.413(2) . ?
C29 C30 1.375(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(3) . ?
C32 H32 0.9300 . ?
C33 N4 1.416(2) . ?
C34 N4 1.294(3) . ?
C34 C35 1.433(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(3) . ?
C35 C40 1.436(3) . ?
C36 C37 1.363(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.404(4) . ?
C37 C53 1.535(4) . ?
C38 C39 1.370(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.438(3) . ?
C39 C54 1.538(3) . ?
C40 O4 1.286(3) . ?
C41 N5 1.401(6) . ?
C41 C42 2.018(10) 3_776 ?
C41 C43 2.032(10) 3_776 ?
C41 H41A 0.9600 . ?
C41 H41B 0.9603 . ?
C42 N5 1.467(5) . ?
C42 C41 2.018(10) 3_776 ?
C42 H42A 0.9599 . ?
C42 H42B 0.9601 . ?
C43 N5 1.492(5) . ?
C43 C41 2.032(10) 3_776 ?
C43 H43A 0.9599 . ?
C43 H43B 0.9600 . ?
C44 N6 1.429(6) . ?
C44 C46 2.032(11) 3_677 ?
C44 H44A 0.9601 . ?
C44 H44B 0.9598 . ?
C45 N6 1.459(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9598 . ?
C46 N6 1.457(5) . ?
C46 C44 2.032(11) 3_677 ?
C46 H46A 0.9601 . ?
C46 H46B 0.9599 . ?
C47 C57 1.526(4) . ?
C47 C55 1.527(4) . ?
C47 C56 1.539(3) . ?
C48 C58 1.514(5) . ?
C48 C60 1.519(5) . ?
C48 C60' 1.525(10) . ?
C48 C58' 1.531(10) . ?
C48 C59' 1.532(10) . ?
C48 C59 1.549(6) . ?
C49 C62 1.525(6) . ?
C49 C63' 1.526(10) . ?
C49 C61 1.531(6) . ?
C49 C63 1.535(6) . ?
C49 C61' 1.536(9) . ?
C49 C62' 1.538(9) . ?
C50 C66 1.523(4) . ?
C50 C65 1.531(4) . ?
C50 C64 1.537(4) . ?
C51 C67 1.534(4) . ?
C51 C68 1.534(4) . ?
C51 C69 1.539(3) . ?
C52 C72' 1.521(8) . ?
C52 C72 1.529(8) . ?
C52 C70 1.533(9) . ?
C52 C71 1.537(8) . ?
C52 C71' 1.540(8) . ?
C52 C70' 1.544(7) . ?
C53 C75' 1.481(8) . ?
C53 C74 1.486(5) . ?
C53 C74' 1.490(8) . ?
C53 C73 1.503(5) . ?
C53 C75 1.610(5) . ?
C53 C73' 1.635(8) . ?
C54 C78 1.525(4) . ?
C54 C77 1.529(4) . ?
C54 C76 1.532(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9599 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9602 . ?
C62 H62A 0.9601 . ?
C62 H62B 0.9601 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9599 . ?
C63 H63B 0.9601 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9599 . ?
C70 H70C 0.9601 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9601 . ?
C71 H71C 0.9602 . ?
C72 H72A 0.9599 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9602 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9599 . ?
C74 H74A 0.9601 . ?
C74 H74B 0.9599 . ?
C74 H74C 0.9601 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9601 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C41' N5 1.492(6) . ?
C41' H41C 0.9599 . ?
C41' H41D 0.9599 . ?
C42' N5 1.404(6) . ?
C42' C43' 2.007(10) 3_776 ?
C42' H42C 0.9600 . ?
C42' H42D 0.9602 . ?
C43' N5 1.469(6) . ?
C43' C42' 2.007(10) 3_776 ?
C43' H43C 0.9598 . ?
C43' H43D 0.9600 . ?
C44' N6 1.463(6) . ?
C44' H44C 0.9598 . ?
C44' H44D 0.9601 . ?
C45' N6 1.415(6) . ?
C45' C46' 2.027(11) 3_677 ?
C45' H45C 0.9599 . ?
C45' H45D 0.9602 . ?
C46' N6 1.464(6) . ?
C46' C45' 2.027(11) 3_677 ?
C46' H46C 0.9599 . ?
C46' H46D 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61' H61D 0.9601 . ?
C61' H61E 0.9599 . ?
C61' H61F 0.9600 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9602 . ?
C62' H62F 0.9602 . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9599 . ?
C63' H63F 0.9599 . ?
C70' H70D 0.9599 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9599 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9599 . ?
C71' H71F 0.9599 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9602 . ?
C72' H72F 0.9599 . ?
C73' H73D 0.9599 . ?
C73' H73E 0.9598 . ?
C73' H73F 0.9601 . ?
C74' H74D 0.9601 . ?
C74' H74E 0.9599 . ?
C74' H74F 0.9599 . ?
C75' H75D 0.9599 . ?
C75' H75E 0.9601 . ?
C75' H75F 0.9600 . ?
N1 Zn1 2.0709(17) . ?
N2 Zn1 2.0781(16) . ?
N3 Zn2 2.0760(17) . ?
N4 Zn2 2.0735(16) . ?
N5 Zn1 2.1798(15) . ?
N6 Zn2 2.1804(15) . ?
O1 Zn1 1.9490(14) . ?
O2 Zn1 1.9460(15) . ?
O3 Zn2 1.9518(15) . ?
O4 Zn2 1.9476(14) . ?

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 C1 C6 122.76(18) . . ?
O1 C1 C2 119.2(2) . . ?
C6 C1 C2 118.0(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C47 121.9(2) . . ?
C1 C2 C47 120.2(2) . . ?
C2 C3 C4 125.1(2) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C48 124.0(3) . . ?
C3 C4 C48 119.4(2) . . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 115.8(2) . . ?
C1 C6 C7 124.4(2) . . ?
N1 C7 C6 127.0(2) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 119.49(19) . . ?
C9 C8 N1 124.8(2) . . ?
C13 C8 N1 115.69(17) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.08(19) . . ?
C12 C13 N2 124.8(2) . . ?
C8 C13 N2 116.09(17) . . ?
N2 C14 C15 126.8(2) . . ?
N2 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C16 C15 C14 116.1(2) . . ?
C16 C15 C20 119.9(2) . . ?
C14 C15 C20 123.9(2) . . ?
C17 C16 C15 122.5(2) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 116.5(2) . . ?
C16 C17 C49 124.6(2) . . ?
C18 C17 C49 118.9(2) . . ?
C19 C18 C17 125.2(2) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 C50 121.5(2) . . ?
C20 C19 C50 120.2(2) . . ?
O2 C20 C15 123.02(19) . . ?
O2 C20 C19 119.34(19) . . ?
C15 C20 C19 117.6(2) . . ?
O3 C21 C26 123.06(19) . . ?
O3 C21 C22 119.1(2) . . ?
C26 C21 C22 117.8(2) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C51 121.8(2) . . ?
C21 C22 C51 120.0(2) . . ?
C22 C23 C24 124.8(2) . . ?
C22 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
C25 C24 C23 117.1(2) . . ?
C25 C24 C52 124.1(3) . . ?
C23 C24 C52 118.8(2) . . ?
C24 C25 C26 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 C27 115.8(2) . . ?
C21 C26 C27 124.3(2) . . ?
N3 C27 C26 126.7(2) . . ?
N3 C27 H27 116.7 . . ?
C26 C27 H27 116.7 . . ?
C29 C28 C33 119.37(19) . . ?
C29 C28 N3 124.81(19) . . ?
C33 C28 N3 115.81(17) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 118.96(19) . . ?
C32 C33 N4 125.26(19) . . ?
C28 C33 N4 115.77(17) . . ?
N4 C34 C35 126.84(19) . . ?
N4 C34 H34 116.6 . . ?
C35 C34 H34 116.6 . . ?
C36 C35 C34 115.9(2) . . ?
C36 C35 C40 119.6(2) . . ?
C34 C35 C40 124.5(2) . . ?
C37 C36 C35 122.9(2) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 116.4(2) . . ?
C36 C37 C53 123.3(2) . . ?
C38 C37 C53 120.3(2) . . ?
C39 C38 C37 125.1(2) . . ?
C39 C38 H38 117.4 . . ?
C37 C38 H38 117.4 . . ?
C38 C39 C40 118.4(2) . . ?
C38 C39 C54 121.7(2) . . ?
C40 C39 C54 119.9(2) . . ?
O4 C40 C35 122.67(19) . . ?
O4 C40 C39 119.66(19) . . ?
C35 C40 C39 117.7(2) . . ?
N5 C41 C42 91.3(4) . 3_776 ?
N5 C41 C43 91.4(4) . 3_776 ?
C42 C41 C43 70.9(3) 3_776 3_776 ?
N5 C41 H41A 109.7 . . ?
C42 C41 H41A 86.9 3_776 . ?
C43 C41 H41A 149.9 3_776 . ?
N5 C41 H41B 108.5 . . ?
C42 C41 H41B 147.1 3_776 . ?
C43 C41 H41B 82.3 3_776 . ?
H41A C41 H41B 109.5 . . ?
N5 C42 C41 87.5(4) . 3_776 ?
N5 C42 H42A 109.1 . . ?
C41 C42 H42A 90.2 3_776 . ?
N5 C42 H42B 109.2 . . ?
C41 C42 H42B 147.1 3_776 . ?
H42A C42 H42B 109.5 . . ?
N5 C43 C41 86.2(4) . 3_776 ?
N5 C43 H43A 109.0 . . ?
C41 C43 H43A 91.1 3_776 . ?
N5 C43 H43B 108.9 . . ?
C41 C43 H43B 147.7 3_776 . ?
H43A C43 H43B 109.5 . . ?
N6 C44 C46 89.1(5) . 3_677 ?
N6 C44 H44A 108.4 . . ?
C46 C44 H44A 86.7 3_677 . ?
N6 C44 H44B 109.6 . . ?
C46 C44 H44B 148.7 3_677 . ?
H44A C44 H44B 109.5 . . ?
N6 C45 H45A 110.1 . . ?
N6 C45 H45B 108.1 . . ?
H45A C45 H45B 109.5 . . ?
N6 C46 C44 87.9(4) . 3_677 ?
N6 C46 H46A 109.7 . . ?
C44 C46 H46A 88.7 3_677 . ?
N6 C46 H46B 108.4 . . ?
C44 C46 H46B 148.7 3_677 . ?
H46A C46 H46B 109.5 . . ?
C57 C47 C55 109.5(3) . . ?
C57 C47 C2 111.8(2) . . ?
C55 C47 C2 108.9(2) . . ?
C57 C47 C56 106.1(2) . . ?
C55 C47 C56 108.5(2) . . ?
C2 C47 C56 112.0(2) . . ?
C58 C48 C60 113.7(7) . . ?
C60' C48 C58' 87(4) . . ?
C60' C48 C59' 110.2(14) . . ?
C58' C48 C59' 107.7(11) . . ?
C58 C48 C4 108.9(5) . . ?
C60 C48 C4 111.2(4) . . ?
C60' C48 C4 115.2(18) . . ?
C58' C48 C4 108.7(16) . . ?
C59' C48 C4 122(2) . . ?
C58 C48 C59 107.5(4) . . ?
C60 C48 C59 107.6(5) . . ?
C4 C48 C59 107.8(5) . . ?
C62 C49 C61 110.0(5) . . ?
C62 C49 C17 111.5(7) . . ?
C63' C49 C17 115.1(17) . . ?
C61 C49 C17 110.8(4) . . ?
C62 C49 C63 109.2(6) . . ?
C61 C49 C63 106.7(5) . . ?
C17 C49 C63 108.4(5) . . ?
C63' C49 C61' 109.7(12) . . ?
C17 C49 C61' 113.5(13) . . ?
C63' C49 C62' 108.6(12) . . ?
C17 C49 C62' 103.6(14) . . ?
C61' C49 C62' 105.6(12) . . ?
C66 C50 C65 109.7(2) . . ?
C66 C50 C64 106.9(2) . . ?
C65 C50 C64 108.3(2) . . ?
C66 C50 C19 111.9(2) . . ?
C65 C50 C19 108.4(2) . . ?
C64 C50 C19 111.6(2) . . ?
C67 C51 C68 109.3(3) . . ?
C67 C51 C22 112.1(2) . . ?
C68 C51 C22 109.0(2) . . ?
C67 C51 C69 106.3(2) . . ?
C68 C51 C69 108.2(2) . . ?
C22 C51 C69 111.8(2) . . ?
C72 C52 C70 109.9(10) . . ?
C72' C52 C24 111.5(11) . . ?
C72 C52 C24 106.7(12) . . ?
C70 C52 C24 113.8(14) . . ?
C72 C52 C71 107.7(10) . . ?
C70 C52 C71 108.5(10) . . ?
C24 C52 C71 110.2(10) . . ?
C72' C52 C71' 110.8(9) . . ?
C24 C52 C71' 112.0(9) . . ?
C72' C52 C70' 109.8(8) . . ?
C24 C52 C70' 105.4(9) . . ?
C71' C52 C70' 107.0(9) . . ?
C75' C53 C74' 118.2(9) . . ?
C74 C53 C73 114.4(4) . . ?
C75' C53 C37 111.8(7) . . ?
C74 C53 C37 110.9(4) . . ?
C74' C53 C37 114.7(7) . . ?
C73 C53 C37 113.7(3) . . ?
C74 C53 C75 105.7(4) . . ?
C73 C53 C75 104.0(4) . . ?
C37 C53 C75 107.3(3) . . ?
C75' C53 C73' 105.7(8) . . ?
C74' C53 C73' 101.4(7) . . ?
C37 C53 C73' 102.8(5) . . ?
C78 C54 C77 109.5(2) . . ?
C78 C54 C76 106.9(2) . . ?
C77 C54 C76 108.1(2) . . ?
C78 C54 C39 111.4(2) . . ?
C77 C54 C39 109.0(2) . . ?
C76 C54 C39 111.9(2) . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.0 . . ?
C48 C59 H59B 110.1 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.3 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.3 . . ?
C48 C60 H60B 110.2 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.0 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 H61A 109.6 . . ?
C49 C61 H61B 109.4 . . ?
H61A C61 H61B 109.5 . . ?
C49 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 H62A 109.4 . . ?
C49 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C49 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 H63A 109.5 . . ?
C49 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C49 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C64 H64A 109.5 . . ?
C50 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C50 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C65 H65A 109.5 . . ?
C50 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C50 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 H66A 109.5 . . ?
C50 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C50 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C69 H69A 109.5 . . ?
C51 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C51 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C70 H70A 109.8 . . ?
C52 C70 H70B 109.1 . . ?
H70A C70 H70B 109.5 . . ?
C52 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 H71A 109.7 . . ?
C52 C71 H71B 109.3 . . ?
H71A C71 H71B 109.5 . . ?
C52 C71 H71C 109.4 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C52 C72 H72A 109.6 . . ?
C52 C72 H72B 109.4 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.4 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.4 . . ?
H73A C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C74 H74A 109.5 . . ?
C53 C74 H74B 109.4 . . ?
H74A C74 H74B 109.5 . . ?
C53 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C75 H75A 109.5 . . ?
C53 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C53 C75 H75C 109.4 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C54 C76 H76A 109.5 . . ?
C54 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C54 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C54 C77 H77A 109.5 . . ?
C54 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C54 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C54 C78 H78A 109.5 . . ?
C54 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C54 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C41' H41C 109.9 . . ?
N5 C41' H41D 108.5 . . ?
H41C C41' H41D 109.5 . . ?
N5 C42' C43' 91.5(4) . 3_776 ?
N5 C42' H42C 109.6 . . ?
C43' C42' H42C 87.1 3_776 . ?
N5 C42' H42D 108.3 . . ?
C43' C42' H42D 146.9 3_776 . ?
H42C C42' H42D 109.5 . . ?
N5 C43' C42' 88.0(4) . 3_776 ?
N5 C43' H43C 109.6 . . ?
C42' C43' H43C 90.2 3_776 . ?
N5 C43' H43D 108.7 . . ?
C42' C43' H43D 147.0 3_776 . ?
H43C C43' H43D 109.5 . . ?
N6 C44' H44C 108.8 . . ?
N6 C44' H44D 109.6 . . ?
H44C C44' H44D 109.5 . . ?
N6 C45' C46' 90.5(4) . 3_677 ?
N6 C45' H45C 108.8 . . ?
C46' C45' H45C 150.2 3_677 . ?
N6 C45' H45D 109.5 . . ?
C46' C45' H45D 83.8 3_677 . ?
H45C C45' H45D 109.5 . . ?
N6 C46' C45' 87.9(4) . 3_677 ?
N6 C46' H46C 109.3 . . ?
C45' C46' H46C 89.6 3_677 . ?
N6 C46' H46D 109.1 . . ?
C45' C46' H46D 147.3 3_677 . ?
H46C C46' H46D 109.5 . . ?
C48 C58' H58D 109.4 . . ?
C48 C58' H58E 109.8 . . ?
H58D C58' H58E 109.5 . . ?
C48 C58' H58F 109.2 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C48 C59' H59D 108.0 . . ?
C48 C59' H59E 111.5 . . ?
H59D C59' H59E 109.5 . . ?
C48 C59' H59F 108.9 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C48 C60' H60D 109.7 . . ?
C48 C60' H60E 112.9 . . ?
H60D C60' H60E 109.5 . . ?
C48 C60' H60F 105.7 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C49 C61' H61D 109.4 . . ?
C49 C61' H61E 109.4 . . ?
H61D C61' H61E 109.5 . . ?
C49 C61' H61F 109.6 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C49 C62' H62D 109.5 . . ?
C49 C62' H62E 109.3 . . ?
H62D C62' H62E 109.5 . . ?
C49 C62' H62F 109.6 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C49 C63' H63D 109.4 . . ?
C49 C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C49 C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C52 C70' H70D 109.4 . . ?
C52 C70' H70E 109.3 . . ?
H70D C70' H70E 109.5 . . ?
C52 C70' H70F 109.7 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C52 C71' H71D 109.8 . . ?
C52 C71' H71E 109.0 . . ?
H71D C71' H71E 109.5 . . ?
C52 C71' H71F 109.6 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C52 C72' H72D 109.6 . . ?
C52 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C52 C72' H72F 109.3 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C53 C73' H73D 109.4 . . ?
C53 C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C53 C73' H73F 109.4 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C53 C74' H74D 109.4 . . ?
C53 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C53 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C53 C75' H75D 109.5 . . ?
C53 C75' H75E 109.4 . . ?
H75D C75' H75E 109.5 . . ?
C53 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C7 N1 C8 122.44(18) . . ?
C7 N1 Zn1 124.24(14) . . ?
C8 N1 Zn1 113.31(13) . . ?
C14 N2 C13 122.76(17) . . ?
C14 N2 Zn1 124.19(14) . . ?
C13 N2 Zn1 113.05(13) . . ?
C27 N3 C28 122.25(18) . . ?
C27 N3 Zn2 124.51(14) . . ?
C28 N3 Zn2 113.19(13) . . ?
C34 N4 C33 122.57(17) . . ?
C34 N4 Zn2 123.93(14) . . ?
C33 N4 Zn2 113.47(13) . . ?
C41 N5 C42 109.7(5) . . ?
C42' N5 C43' 110.3(5) . . ?
C41 N5 C43 109.5(5) . . ?
C42 N5 C43 105.1(5) . . ?
C42' N5 C41' 108.8(5) . . ?
C43' N5 C41' 105.1(5) . . ?
C41 N5 Zn1 111.3(2) . . ?
C42' N5 Zn1 111.9(2) . . ?
C42 N5 Zn1 108.9(2) . . ?
C43' N5 Zn1 112.2(2) . . ?
C43 N5 Zn1 112.2(2) . . ?
C41' N5 Zn1 108.2(2) . . ?
C44 N6 C46 108.1(5) . . ?
C44 N6 C45 108.2(6) . . ?
C46 N6 C45 107.0(5) . . ?
C45' N6 C44' 108.7(5) . . ?
C45' N6 C46' 109.7(6) . . ?
C44' N6 C46' 105.6(5) . . ?
C45' N6 Zn2 110.9(2) . . ?
C44 N6 Zn2 111.7(2) . . ?
C46 N6 Zn2 112.8(2) . . ?
C45 N6 Zn2 108.8(2) . . ?
C44' N6 Zn2 109.1(2) . . ?
C46' N6 Zn2 112.5(2) . . ?
C1 O1 Zn1 131.54(14) . . ?
C20 O2 Zn1 131.19(14) . . ?
C21 O3 Zn2 131.32(14) . . ?
C40 O4 Zn2 131.44(13) . . ?
O2 Zn1 O1 93.80(6) . . ?
O2 Zn1 N1 156.05(6) . . ?
O1 Zn1 N1 90.01(6) . . ?
O2 Zn1 N2 89.85(6) . . ?
O1 Zn1 N2 160.23(6) . . ?
N1 Zn1 N2 79.13(6) . . ?
O2 Zn1 N5 101.36(6) . . ?
O1 Zn1 N5 100.06(6) . . ?
N1 Zn1 N5 101.23(6) . . ?
N2 Zn1 N5 98.24(6) . . ?
O4 Zn2 O3 93.77(6) . . ?
O4 Zn2 N4 90.31(6) . . ?
O3 Zn2 N4 156.30(6) . . ?
O4 Zn2 N3 160.04(6) . . ?
O3 Zn2 N3 89.74(6) . . ?
N4 Zn2 N3 78.97(6) . . ?
O4 Zn2 N6 99.49(6) . . ?
O3 Zn2 N6 101.84(6) . . ?
N4 Zn2 N6 100.48(6) . . ?
N3 Zn2 N6 99.00(6) . . ?

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
O1 C1 C2 C3 179.6(2) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
O1 C1 C2 C47 1.5(3) . . . . ?
C6 C1 C2 C47 -177.5(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C47 C2 C3 C4 175.9(3) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C2 C3 C4 C48 -178.7(3) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C48 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
O1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
O1 C1 C6 C7 -0.2(3) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C5 C6 C7 N1 180.0(2) . . . . ?
C1 C6 C7 N1 2.0(4) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N1 C8 C9 C10 -179.4(2) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C8 1.2(3) . . . . ?
C11 C12 C13 N2 -179.0(2) . . . . ?
C9 C8 C13 C12 -0.6(3) . . . . ?
N1 C8 C13 C12 178.18(18) . . . . ?
C9 C8 C13 N2 179.62(18) . . . . ?
N1 C8 C13 N2 -1.6(2) . . . . ?
N2 C14 C15 C16 179.0(2) . . . . ?
N2 C14 C15 C20 -3.2(4) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 C49 -179.3(3) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C49 C17 C18 C19 178.2(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C17 C18 C19 C50 -176.7(3) . . . . ?
C16 C15 C20 O2 178.3(2) . . . . ?
C14 C15 C20 O2 0.4(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
C14 C15 C20 C19 -178.5(2) . . . . ?
C18 C19 C20 O2 -179.3(2) . . . . ?
C50 C19 C20 O2 -1.7(3) . . . . ?
C18 C19 C20 C15 -0.3(3) . . . . ?
C50 C19 C20 C15 177.4(2) . . . . ?
O3 C21 C22 C23 179.6(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
O3 C21 C22 C51 2.3(3) . . . . ?
C26 C21 C22 C51 -177.2(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C51 C22 C23 C24 176.2(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C22 C23 C24 C52 -178.8(3) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C52 C24 C25 C26 -179.8(3) . . . . ?
C24 C25 C26 C21 -1.8(4) . . . . ?
C24 C25 C26 C27 -179.1(2) . . . . ?
O3 C21 C26 C25 -178.2(2) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
O3 C21 C26 C27 -1.2(3) . . . . ?
C22 C21 C26 C27 178.2(2) . . . . ?
C25 C26 C27 N3 -178.7(2) . . . . ?
C21 C26 C27 N3 4.2(4) . . . . ?
C33 C28 C29 C30 -2.2(3) . . . . ?
N3 C28 C29 C30 178.1(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C31 C32 C33 N4 178.5(2) . . . . ?
C29 C28 C33 C32 2.0(3) . . . . ?
N3 C28 C33 C32 -178.22(18) . . . . ?
C29 C28 C33 N4 -176.98(18) . . . . ?
N3 C28 C33 N4 2.8(2) . . . . ?
N4 C34 C35 C36 -178.6(2) . . . . ?
N4 C34 C35 C40 -1.1(4) . . . . ?
C34 C35 C36 C37 178.3(3) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C35 C36 C37 C53 -179.9(3) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C53 C37 C38 C39 178.6(3) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
C37 C38 C39 C54 -176.8(3) . . . . ?
C36 C35 C40 O4 178.7(2) . . . . ?
C34 C35 C40 O4 1.3(3) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C34 C35 C40 C39 -177.9(2) . . . . ?
C38 C39 C40 O4 -179.9(2) . . . . ?
C54 C39 C40 O4 -1.3(3) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C54 C39 C40 C35 177.9(2) . . . . ?
C3 C2 C47 C57 125.8(3) . . . . ?
C1 C2 C47 C57 -56.2(3) . . . . ?
C3 C2 C47 C55 -113.2(3) . . . . ?
C1 C2 C47 C55 64.9(3) . . . . ?
C3 C2 C47 C56 6.9(4) . . . . ?
C1 C2 C47 C56 -175.1(2) . . . . ?
C5 C4 C48 C58 -125.8(5) . . . . ?
C3 C4 C48 C58 55.2(6) . . . . ?
C5 C4 C48 C60 0.2(8) . . . . ?
C3 C4 C48 C60 -178.8(7) . . . . ?
C5 C4 C48 C60' -32(4) . . . . ?
C3 C4 C48 C60' 149(4) . . . . ?
C5 C4 C48 C58' -126.8(12) . . . . ?
C3 C4 C48 C58' 54.1(13) . . . . ?
C5 C4 C48 C59' 107(2) . . . . ?
C3 C4 C48 C59' -72(2) . . . . ?
C5 C4 C48 C59 117.9(5) . . . . ?
C3 C4 C48 C59 -61.1(5) . . . . ?
C16 C17 C49 C62 117.4(7) . . . . ?
C18 C17 C49 C62 -61.2(8) . . . . ?
C16 C17 C49 C63' -111(2) . . . . ?
C18 C17 C49 C63' 70(2) . . . . ?
C16 C17 C49 C61 -5.5(8) . . . . ?
C18 C17 C49 C61 175.9(7) . . . . ?
C16 C17 C49 C63 -122.3(5) . . . . ?
C18 C17 C49 C63 59.0(6) . . . . ?
C16 C17 C49 C61' 16(2) . . . . ?
C18 C17 C49 C61' -162(2) . . . . ?
C16 C17 C49 C62' 130.4(18) . . . . ?
C18 C17 C49 C62' -48.2(18) . . . . ?
C18 C19 C50 C66 -127.2(3) . . . . ?
C20 C19 C50 C66 55.2(3) . . . . ?
C18 C19 C50 C65 111.7(3) . . . . ?
C20 C19 C50 C65 -65.9(3) . . . . ?
C18 C19 C50 C64 -7.5(4) . . . . ?
C20 C19 C50 C64 174.9(2) . . . . ?
C23 C22 C51 C67 128.3(3) . . . . ?
C21 C22 C51 C67 -54.5(3) . . . . ?
C23 C22 C51 C68 -110.6(3) . . . . ?
C21 C22 C51 C68 66.7(3) . . . . ?
C23 C22 C51 C69 9.0(3) . . . . ?
C21 C22 C51 C69 -173.7(2) . . . . ?
C25 C24 C52 C72' 117.7(11) . . . . ?
C23 C24 C52 C72' -63.0(11) . . . . ?
C25 C24 C52 C72 124.4(11) . . . . ?
C23 C24 C52 C72 -56.3(12) . . . . ?
C25 C24 C52 C70 -114.3(14) . . . . ?
C23 C24 C52 C70 65.0(14) . . . . ?
C25 C24 C52 C71 7.8(14) . . . . ?
C23 C24 C52 C71 -172.9(14) . . . . ?
C25 C24 C52 C71' -7.1(15) . . . . ?
C23 C24 C52 C71' 172.1(14) . . . . ?
C25 C24 C52 C70' -123.1(9) . . . . ?
C23 C24 C52 C70' 56.1(9) . . . . ?
C36 C37 C53 C75' -50.0(10) . . . . ?
C38 C37 C53 C75' 129.8(9) . . . . ?
C36 C37 C53 C74 131.2(4) . . . . ?
C38 C37 C53 C74 -49.0(5) . . . . ?
C36 C37 C53 C74' 172.0(9) . . . . ?
C38 C37 C53 C74' -8.2(9) . . . . ?
C36 C37 C53 C73 0.7(6) . . . . ?
C38 C37 C53 C73 -179.5(5) . . . . ?
C36 C37 C53 C75 -113.7(4) . . . . ?
C38 C37 C53 C75 66.1(4) . . . . ?
C36 C37 C53 C73' 62.9(6) . . . . ?
C38 C37 C53 C73' -117.3(6) . . . . ?
C38 C39 C54 C78 -123.5(3) . . . . ?
C40 C39 C54 C78 57.9(3) . . . . ?
C38 C39 C54 C77 115.6(3) . . . . ?
C40 C39 C54 C77 -63.0(3) . . . . ?
C38 C39 C54 C76 -3.9(4) . . . . ?
C40 C39 C54 C76 177.5(3) . . . . ?
C6 C7 N1 C8 -179.00(19) . . . . ?
C6 C7 N1 Zn1 -0.3(3) . . . . ?
C9 C8 N1 C7 -13.3(3) . . . . ?
C13 C8 N1 C7 167.98(18) . . . . ?
C9 C8 N1 Zn1 167.89(17) . . . . ?
C13 C8 N1 Zn1 -10.8(2) . . . . ?
C15 C14 N2 C13 178.0(2) . . . . ?
C15 C14 N2 Zn1 -2.9(3) . . . . ?
C12 C13 N2 C14 12.6(3) . . . . ?
C8 C13 N2 C14 -167.61(18) . . . . ?
C12 C13 N2 Zn1 -166.60(16) . . . . ?
C8 C13 N2 Zn1 13.2(2) . . . . ?
C26 C27 N3 C28 -177.9(2) . . . . ?
C26 C27 N3 Zn2 -0.3(3) . . . . ?
C29 C28 N3 C27 -16.6(3) . . . . ?
C33 C28 N3 C27 163.71(18) . . . . ?
C29 C28 N3 Zn2 165.61(17) . . . . ?
C33 C28 N3 Zn2 -14.1(2) . . . . ?
C35 C34 N4 C33 178.78(19) . . . . ?
C35 C34 N4 Zn2 -3.5(3) . . . . ?
C32 C33 N4 C34 9.0(3) . . . . ?
C28 C33 N4 C34 -172.06(18) . . . . ?
C32 C33 N4 Zn2 -168.99(17) . . . . ?
C28 C33 N4 Zn2 10.0(2) . . . . ?
C42 C41 N5 C42 -92.2(5) 3_776 . . . ?
C43 C41 N5 C42 -21.3(5) 3_776 . . . ?
C42 C41 N5 C43 22.6(5) 3_776 . . . ?
C43 C41 N5 C43 93.5(5) 3_776 . . . ?
C42 C41 N5 Zn1 147.2(2) 3_776 . . . ?
C43 C41 N5 Zn1 -141.9(2) 3_776 . . . ?
C43' C42' N5 C43' -91.6(5) 3_776 . . . ?
C43' C42' N5 C41' 23.1(5) 3_776 . . . ?
C43' C42' N5 Zn1 142.7(2) 3_776 . . . ?
C41 C42 N5 C41 89.5(5) 3_776 . . . ?
C41 C42 N5 C43 -28.0(4) 3_776 . . . ?
C41 C42 N5 Zn1 -148.5(2) 3_776 . . . ?
C42' C43' N5 C42' 89.1(5) 3_776 . . . ?
C42' C43' N5 C41' -28.0(5) 3_776 . . . ?
C42' C43' N5 Zn1 -145.4(2) 3_776 . . . ?
C41 C43 N5 C41 -89.9(5) 3_776 . . . ?
C41 C43 N5 C42 27.9(4) 3_776 . . . ?
C41 C43 N5 Zn1 146.1(2) 3_776 . . . ?
C46' C45' N6 C44' 23.0(5) 3_677 . . . ?
C46' C45' N6 C46' -92.1(5) 3_677 . . . ?
C46' C45' N6 Zn2 142.9(2) 3_677 . . . ?
C46 C44 N6 C46 92.5(5) 3_677 . . . ?
C46 C44 N6 C45 -23.0(5) 3_677 . . . ?
C46 C44 N6 Zn2 -142.7(2) 3_677 . . . ?
C44 C46 N6 C44 -91.7(5) 3_677 . . . ?
C44 C46 N6 C45 24.7(5) 3_677 . . . ?
C44 C46 N6 Zn2 144.3(2) 3_677 . . . ?
C45' C46' N6 C45' 90.3(5) 3_677 . . . ?
C45' C46' N6 C44' -26.7(5) 3_677 . . . ?
C45' C46' N6 Zn2 -145.7(2) 3_677 . . . ?
C6 C1 O1 Zn1 -3.1(3) . . . . ?
C2 C1 O1 Zn1 177.89(15) . . . . ?
C15 C20 O2 Zn1 9.0(3) . . . . ?
C19 C20 O2 Zn1 -172.08(15) . . . . ?
C26 C21 O3 Zn2 -5.7(3) . . . . ?
C22 C21 O3 Zn2 174.86(14) . . . . ?
C35 C40 O4 Zn2 3.7(3) . . . . ?
C39 C40 O4 Zn2 -177.15(15) . . . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_1-273K
_database_code_depnum_ccdc_archive 'CCDC 2032947'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H52 N3 O2 Zn'
_chemical_formula_weight         660.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.6667(8)
_cell_length_b                   11.9295(3)
_cell_length_c                   24.4570(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.295(2)
_cell_angle_gamma                90
_cell_volume                     7486.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    272.98(10)
_cell_measurement_reflns_used    70843
_cell_measurement_theta_min      2.464
_cell_measurement_theta_max      30.596

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      272.98(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70843
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23011
_reflns_number_gt                11602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+2.5607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18318
_refine_ls_number_parameters     991
_refine_ls_number_restraints     1284
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      13.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.09426(9) 0.77753(17) 0.10926(9) 0.0434(5) Uani 1 1 d . U . . .
C2 C -0.12536(10) 0.7514(2) 0.15605(10) 0.0523(6) Uani 1 1 d . U . . .
C3 C -0.17696(11) 0.7774(2) 0.15392(11) 0.0668(8) Uani 1 1 d . U . . .
H3 H -0.1967 0.7578 0.1839 0.080 Uiso 1 1 calc R U . . .
C4 C -0.20300(11) 0.8314(2) 0.11009(12) 0.0675(8) Uani 1 1 d . U . . .
C5 C -0.17372(10) 0.8566(2) 0.06605(11) 0.0599(7) Uani 1 1 d . U . . .
H5 H -0.1897 0.8921 0.0363 0.072 Uiso 1 1 calc R U . . .
C6 C -0.12007(9) 0.83096(19) 0.06365(9) 0.0466(5) Uani 1 1 d . U . . .
C7 C -0.09449(9) 0.86502(17) 0.01492(9) 0.0435(5) Uani 1 1 d . U . . .
H7 H -0.1151 0.9006 -0.0116 0.052 Uiso 1 1 calc R U . . .
C8 C -0.02401(8) 0.89029(16) -0.04529(8) 0.0371(4) Uani 1 1 d . U . . .
C9 C -0.05234(9) 0.93200(18) -0.09031(9) 0.0465(5) Uani 1 1 d . U . . .
H9 H -0.0884 0.9372 -0.0889 0.056 Uiso 1 1 calc R U . . .
C10 C -0.02739(10) 0.9654(2) -0.13667(9) 0.0518(6) Uani 1 1 d . U . . .
H10 H -0.0466 0.9941 -0.1662 0.062 Uiso 1 1 calc R U . . .
C11 C 0.02600(10) 0.9565(2) -0.13970(9) 0.0533(6) Uani 1 1 d . U . . .
H11 H 0.0427 0.9786 -0.1713 0.064 Uiso 1 1 calc R U . . .
C12 C 0.05472(9) 0.91492(19) -0.09601(9) 0.0480(5) Uani 1 1 d . U . . .
H12 H 0.0907 0.9079 -0.0985 0.058 Uiso 1 1 calc R U . . .
C13 C 0.03030(8) 0.88323(16) -0.04802(8) 0.0385(5) Uani 1 1 d . U . . .
C14 C 0.10600(9) 0.85426(18) 0.00739(9) 0.0439(5) Uani 1 1 d . U . . .
H14 H 0.1241 0.8895 -0.0203 0.053 Uiso 1 1 calc R U . . .
C15 C 0.13610(9) 0.81893(19) 0.05455(9) 0.0463(5) Uani 1 1 d . U . . .
C16 C 0.19021(10) 0.8395(2) 0.05284(11) 0.0592(6) Uani 1 1 d . U . . .
H16 H 0.2036 0.8733 0.0219 0.071 Uiso 1 1 calc R U . . .
C17 C 0.22354(10) 0.8113(2) 0.09493(11) 0.0631(7) Uani 1 1 d . U . . .
C18 C 0.20112(10) 0.7619(2) 0.14131(11) 0.0583(6) Uani 1 1 d . U . . .
H18 H 0.2234 0.7418 0.1702 0.070 Uiso 1 1 calc R U . . .
C19 C 0.14911(10) 0.74138(19) 0.14691(9) 0.0491(5) Uani 1 1 d . U . . .
C20 C 0.11410(9) 0.77037(18) 0.10216(9) 0.0434(5) Uani 1 1 d . U . . .
C21 C 0.39577(9) 0.26682(17) 0.10537(9) 0.0436(5) Uani 1 1 d . U . . .
C22 C 0.36407(10) 0.23611(19) 0.15108(9) 0.0495(5) Uani 1 1 d . U . . .
C23 C 0.31162(11) 0.2524(2) 0.14619(10) 0.0602(7) Uani 1 1 d . U . . .
H23 H 0.2915 0.2309 0.1755 0.072 Uiso 1 1 calc R U . . .
C24 C 0.28546(10) 0.2993(2) 0.10041(11) 0.0645(7) Uani 1 1 d . U . . .
C25 C 0.31536(10) 0.3292(2) 0.05751(10) 0.0592(6) Uani 1 1 d . U . . .
H25 H 0.2993 0.3610 0.0268 0.071 Uiso 1 1 calc R U . . .
C26 C 0.37005(9) 0.31357(19) 0.05808(9) 0.0459(5) Uani 1 1 d . U . . .
C27 C 0.39636(9) 0.34994(18) 0.01022(9) 0.0440(5) Uani 1 1 d . U . . .
H27 H 0.3758 0.3822 -0.0174 0.053 Uiso 1 1 calc R U . . .
C28 C 0.46849(8) 0.38387(16) -0.04681(8) 0.0386(5) Uani 1 1 d . U . . .
C29 C 0.44085(9) 0.41716(19) -0.09368(9) 0.0476(5) Uani 1 1 d . U . . .
H29 H 0.4047 0.4118 -0.0949 0.057 Uiso 1 1 calc R U . . .
C30 C 0.46658(10) 0.4580(2) -0.13835(9) 0.0523(6) Uani 1 1 d . U . . .
H30 H 0.4477 0.4815 -0.1692 0.063 Uiso 1 1 calc R U . . .
C31 C 0.52006(10) 0.4642(2) -0.13750(9) 0.0540(6) Uani 1 1 d . U . . .
H31 H 0.5372 0.4917 -0.1678 0.065 Uiso 1 1 calc R U . . .
C32 C 0.54840(9) 0.42968(19) -0.09196(9) 0.0480(5) Uani 1 1 d . U . . .
H32 H 0.5846 0.4329 -0.0919 0.058 Uiso 1 1 calc R U . . .
C33 C 0.52290(9) 0.38995(16) -0.04594(8) 0.0384(5) Uani 1 1 d . U . . .
C34 C 0.59732(9) 0.36905(18) 0.01271(9) 0.0440(5) Uani 1 1 d . U . . .
H34 H 0.6155 0.4077 -0.0138 0.053 Uiso 1 1 calc R U . . .
C35 C 0.62664(9) 0.33550(19) 0.06062(9) 0.0465(5) Uani 1 1 d . U . . .
C36 C 0.67990(10) 0.3644(2) 0.06174(11) 0.0616(7) Uani 1 1 d . U . . .
H36 H 0.6933 0.4023 0.0320 0.074 Uiso 1 1 calc R U . . .
C37 C 0.71261(11) 0.3389(2) 0.10476(12) 0.0693(8) Uani 1 1 d . U . . .
C38 C 0.69034(11) 0.2818(2) 0.14886(11) 0.0631(7) Uani 1 1 d . U . . .
H38 H 0.7122 0.2624 0.1782 0.076 Uiso 1 1 calc R U . . .
C39 C 0.63896(10) 0.25266(19) 0.15184(9) 0.0504(6) Uani 1 1 d . U . . .
C40 C 0.60457(9) 0.27919(17) 0.10648(9) 0.0430(5) Uani 1 1 d . U . . .
C41 C -0.04887(19) 0.5693(5) 0.0074(5) 0.104(4) Uani 0.507(9) 1 d D U P A 1
H41A H -0.0674 0.6207 -0.0162 0.125 Uiso 0.507(9) 1 d R U P A 1
H41B H -0.0645 0.5686 0.0427 0.125 Uiso 0.507(9) 1 d R U P A 1
C42 C 0.0267(4) 0.5221(4) 0.0571(3) 0.085(3) Uani 0.507(9) 1 d D U P A 1
H42A H 0.0622 0.5466 0.0604 0.103 Uiso 0.507(9) 1 d R U P A 1
H42B H 0.0114 0.5212 0.0926 0.103 Uiso 0.507(9) 1 d R U P A 1
C43 C 0.0344(4) 0.5894(5) -0.0290(3) 0.095(4) Uani 0.507(9) 1 d D U P A 1
H43A H 0.0701 0.6126 -0.0251 0.114 Uiso 0.507(9) 1 d R U P A 1
H43B H 0.0163 0.6384 -0.0541 0.114 Uiso 0.507(9) 1 d R U P A 1
C44 C 0.5330(3) 0.0286(5) 0.0532(3) 0.092(4) Uani 0.506(8) 1 d D U P B 1
H44A H 0.5676 0.0593 0.0549 0.111 Uiso 0.506(8) 1 d R U P B 1
H44B H 0.5192 0.0255 0.0893 0.111 Uiso 0.506(8) 1 d R U P B 1
C45 C 0.5222(4) 0.0988(4) -0.0345(2) 0.084(3) Uani 0.506(8) 1 d D U P B 1
H45A H 0.5569 0.1285 -0.0321 0.101 Uiso 0.506(8) 1 d R U P B 1
H45B H 0.5013 0.1443 -0.0589 0.101 Uiso 0.506(8) 1 d R U P B 1
C46 C 0.4490(2) 0.0541(5) 0.0170(4) 0.093(4) Uani 0.506(8) 1 d D U P B 1
H46A H 0.4343 0.0545 0.0527 0.111 Uiso 0.506(8) 1 d R U P B 1
H46B H 0.4280 0.0995 -0.0073 0.111 Uiso 0.506(8) 1 d R U P B 1
C47 C -0.09961(10) 0.6976(2) 0.20703(10) 0.0581(6) Uani 1 1 d . U . . .
C48 C -0.26140(12) 0.8582(3) 0.11362(14) 0.0922(11) Uani 1 1 d D U . . .
C49 C 0.28232(11) 0.8311(3) 0.09512(13) 0.0848(10) Uani 1 1 d D U . . .
C50 C 0.12745(10) 0.6937(2) 0.20017(10) 0.0569(6) Uani 1 1 d . U . . .
C51 C 0.38983(11) 0.1906(2) 0.20405(9) 0.0580(6) Uani 1 1 d . U . . .
C52 C 0.22620(12) 0.3153(3) 0.10218(13) 0.0847(10) Uani 1 1 d D U . . .
C53 C 0.77089(12) 0.3676(3) 0.10731(14) 0.0979(11) Uani 1 1 d D U . . .
C54 C 0.61700(11) 0.1965(2) 0.20319(10) 0.0577(6) Uani 1 1 d . U . . .
C55 C -0.05962(15) 0.7790(3) 0.23155(12) 0.0880(10) Uani 1 1 d . U . . .
H55A H -0.0439 0.7465 0.2638 0.132 Uiso 1 1 calc R U . . .
H55B H -0.0766 0.8478 0.2410 0.132 Uiso 1 1 calc R U . . .
H55C H -0.0332 0.7939 0.2053 0.132 Uiso 1 1 calc R U . . .
C56 C -0.13962(13) 0.6704(3) 0.25099(12) 0.0914(11) Uani 1 1 d . U . . .
H56A H -0.1660 0.6218 0.2358 0.137 Uiso 1 1 calc R U . . .
H56B H -0.1554 0.7386 0.2632 0.137 Uiso 1 1 calc R U . . .
H56C H -0.1224 0.6339 0.2814 0.137 Uiso 1 1 calc R U . . .
C57 C -0.07269(11) 0.5877(2) 0.19328(10) 0.0633(7) Uani 1 1 d . U . . .
H57A H -0.0972 0.5383 0.1754 0.095 Uiso 1 1 calc R U . . .
H57B H -0.0597 0.5533 0.2263 0.095 Uiso 1 1 calc R U . . .
H57C H -0.0442 0.6022 0.1695 0.095 Uiso 1 1 calc R U . . .
C58 C -0.27209(19) 0.9188(5) 0.1660(2) 0.1179(19) Uani 0.852(5) 1 d D U P C 1
H58A H -0.2578 0.8768 0.1963 0.177 Uiso 0.852(5) 1 calc R U P C 1
H58B H -0.2562 0.9917 0.1652 0.177 Uiso 0.852(5) 1 calc R U P C 1
H58C H -0.3090 0.9267 0.1700 0.177 Uiso 0.852(5) 1 calc R U P C 1
C59 C -0.28275(19) 0.9193(6) 0.0636(2) 0.139(3) Uani 0.852(5) 1 d D U P C 1
H59A H -0.2749 0.8772 0.0313 0.209 Uiso 0.852(5) 1 calc R U P C 1
H59B H -0.3198 0.9272 0.0662 0.209 Uiso 0.852(5) 1 calc R U P C 1
H59C H -0.2670 0.9921 0.0615 0.209 Uiso 0.852(5) 1 calc R U P C 1
C60 C -0.29226(16) 0.7441(4) 0.1155(2) 0.1059(16) Uani 0.852(5) 1 d D U P C 1
H60A H -0.2864 0.7026 0.0826 0.159 Uiso 0.852(5) 1 calc R U P C 1
H60B H -0.2803 0.7011 0.1465 0.159 Uiso 0.852(5) 1 calc R U P C 1
H60C H -0.3288 0.7592 0.1186 0.159 Uiso 0.852(5) 1 calc R U P C 1
C61 C 0.2962(8) 0.8952(18) 0.0426(5) 0.167(9) Uani 0.58(5) 1 d D U P D 1
H61A H 0.2761 0.9629 0.0402 0.251 Uiso 0.58(5) 1 calc R U P D 1
H61B H 0.3327 0.9135 0.0437 0.251 Uiso 0.58(5) 1 calc R U P D 1
H61C H 0.2886 0.8491 0.0113 0.251 Uiso 0.58(5) 1 calc R U P D 1
C62 C 0.2954(8) 0.9116(13) 0.1430(5) 0.143(7) Uani 0.58(5) 1 d D U P D 1
H62A H 0.2753 0.9790 0.1389 0.215 Uiso 0.58(5) 1 calc R U P D 1
H62B H 0.2873 0.8761 0.1770 0.215 Uiso 0.58(5) 1 calc R U P D 1
H62C H 0.3319 0.9297 0.1429 0.215 Uiso 0.58(5) 1 calc R U P D 1
C63 C 0.3135(9) 0.7234(12) 0.1002(9) 0.113(5) Uani 0.58(5) 1 d D U P D 1
H63A H 0.3500 0.7405 0.1001 0.170 Uiso 0.58(5) 1 calc R U P D 1
H63B H 0.3052 0.6865 0.1338 0.170 Uiso 0.58(5) 1 calc R U P D 1
H63C H 0.3049 0.6751 0.0700 0.170 Uiso 0.58(5) 1 calc R U P D 1
C64 C 0.09534(14) 0.7848(3) 0.22829(11) 0.0825(9) Uani 1 1 d . U . . .
H64A H 0.1163 0.8508 0.2334 0.124 Uiso 1 1 calc R U . . .
H64B H 0.0843 0.7580 0.2632 0.124 Uiso 1 1 calc R U . . .
H64C H 0.0653 0.8027 0.2059 0.124 Uiso 1 1 calc R U . . .
C65 C 0.09315(12) 0.5906(2) 0.18986(11) 0.0699(8) Uani 1 1 d . U . . .
H65A H 0.0618 0.6126 0.1705 0.105 Uiso 1 1 calc R U . . .
H65B H 0.0844 0.5573 0.2242 0.105 Uiso 1 1 calc R U . . .
H65C H 0.1117 0.5371 0.1684 0.105 Uiso 1 1 calc R U . . .
C66 C 0.17138(12) 0.6571(3) 0.24013(11) 0.0825(9) Uani 1 1 d . U . . .
H66A H 0.1929 0.6025 0.2228 0.124 Uiso 1 1 calc R U . . .
H66B H 0.1565 0.6249 0.2722 0.124 Uiso 1 1 calc R U . . .
H66C H 0.1921 0.7211 0.2504 0.124 Uiso 1 1 calc R U . . .
C67 C 0.42291(14) 0.2839(3) 0.23008(11) 0.0862(10) Uani 1 1 d . U . . .
H67A H 0.4375 0.2582 0.2643 0.129 Uiso 1 1 calc R U . . .
H67B H 0.4015 0.3484 0.2362 0.129 Uiso 1 1 calc R U . . .
H67C H 0.4505 0.3036 0.2060 0.129 Uiso 1 1 calc R U . . .
C68 C 0.34905(13) 0.1537(3) 0.24531(12) 0.0890(10) Uani 1 1 d . U . . .
H68A H 0.3265 0.0985 0.2288 0.133 Uiso 1 1 calc R U . . .
H68B H 0.3288 0.2174 0.2560 0.133 Uiso 1 1 calc R U . . .
H68C H 0.3663 0.1222 0.2770 0.133 Uiso 1 1 calc R U . . .
C69 C 0.42402(11) 0.0890(2) 0.19294(10) 0.0641(7) Uani 1 1 d . U . . .
H69A H 0.4036 0.0323 0.1746 0.096 Uiso 1 1 calc R U . . .
H69B H 0.4376 0.0598 0.2270 0.096 Uiso 1 1 calc R U . . .
H69C H 0.4523 0.1108 0.1703 0.096 Uiso 1 1 calc R U . . .
C70 C 0.2173(11) 0.377(3) 0.1564(8) 0.101(5) Uani 0.37(5) 1 d D U P E 1
H70A H 0.2364 0.4459 0.1569 0.151 Uiso 0.37(5) 1 calc R U P E 1
H70B H 0.1808 0.3923 0.1599 0.151 Uiso 0.37(5) 1 calc R U P E 1
H70C H 0.2291 0.3305 0.1863 0.151 Uiso 0.37(5) 1 calc R U P E 1
C71 C 0.2060(11) 0.393(3) 0.0565(11) 0.156(10) Uani 0.37(5) 1 d D U P E 1
H71A H 0.2255 0.4618 0.0574 0.234 Uiso 0.37(5) 1 calc R U P E 1
H71B H 0.2101 0.3571 0.0218 0.234 Uiso 0.37(5) 1 calc R U P E 1
H71C H 0.1698 0.4089 0.0618 0.234 Uiso 0.37(5) 1 calc R U P E 1
C72 C 0.1958(12) 0.2055(16) 0.1015(15) 0.127(8) Uani 0.37(5) 1 d D U P E 1
H72A H 0.2088 0.1577 0.1303 0.191 Uiso 0.37(5) 1 calc R U P E 1
H72B H 0.1596 0.2207 0.1070 0.191 Uiso 0.37(5) 1 calc R U P E 1
H72C H 0.1999 0.1690 0.0669 0.191 Uiso 0.37(5) 1 calc R U P E 1
C73 C 0.7893(9) 0.4304(18) 0.0563(6) 0.130(7) Uani 0.39(7) 1 d D U P F 1
H73A H 0.7833 0.3847 0.0245 0.195 Uiso 0.39(7) 1 calc R U P F 1
H73B H 0.7703 0.4993 0.0524 0.195 Uiso 0.39(7) 1 calc R U P F 1
H73C H 0.8259 0.4463 0.0603 0.195 Uiso 0.39(7) 1 calc R U P F 1
C74 C 0.7807(10) 0.441(2) 0.1574(7) 0.148(9) Uani 0.39(7) 1 d D U P F 1
H74A H 0.8170 0.4602 0.1600 0.222 Uiso 0.39(7) 1 calc R U P F 1
H74B H 0.7603 0.5081 0.1542 0.222 Uiso 0.39(7) 1 calc R U P F 1
H74C H 0.7711 0.4007 0.1897 0.222 Uiso 0.39(7) 1 calc R U P F 1
C75 C 0.8053(9) 0.2625(15) 0.1113(9) 0.131(7) Uani 0.39(7) 1 d D U P F 1
H75A H 0.7991 0.2163 0.0797 0.197 Uiso 0.39(7) 1 calc R U P F 1
H75B H 0.8413 0.2844 0.1131 0.197 Uiso 0.39(7) 1 calc R U P F 1
H75C H 0.7970 0.2213 0.1437 0.197 Uiso 0.39(7) 1 calc R U P F 1
C76 C 0.57935(14) 0.2778(3) 0.23032(12) 0.0888(10) Uani 1 1 d . U . . .
H76A H 0.5504 0.2926 0.2058 0.133 Uiso 1 1 calc R U . . .
H76B H 0.5971 0.3467 0.2387 0.133 Uiso 1 1 calc R U . . .
H76C H 0.5669 0.2451 0.2634 0.133 Uiso 1 1 calc R U . . .
C77 C 0.58879(11) 0.0875(2) 0.18928(11) 0.0675(7) Uani 1 1 d . U . . .
H77A H 0.5579 0.1037 0.1679 0.101 Uiso 1 1 calc R U . . .
H77B H 0.5794 0.0503 0.2224 0.101 Uiso 1 1 calc R U . . .
H77C H 0.6113 0.0399 0.1687 0.101 Uiso 1 1 calc R U . . .
C78 C 0.66030(13) 0.1666(3) 0.24520(12) 0.0849(10) Uani 1 1 d . U . . .
H78A H 0.6452 0.1304 0.2761 0.127 Uiso 1 1 calc R U . . .
H78B H 0.6778 0.2337 0.2570 0.127 Uiso 1 1 calc R U . . .
H78C H 0.6848 0.1169 0.2287 0.127 Uiso 1 1 calc R U . . .
C41' C -0.0271(4) 0.5294(5) 0.0546(3) 0.091(4) Uani 0.493(9) 1 d D U P A 2
H41C H -0.0610 0.5585 0.0623 0.109 Uiso 0.493(9) 1 d R U P A 2
H41D H -0.0066 0.5255 0.0878 0.109 Uiso 0.493(9) 1 d R U P A 2
C42' C 0.0525(2) 0.5530(6) 0.0144(5) 0.095(4) Uani 0.493(9) 1 d D U P A 2
H42C H 0.0684 0.6029 -0.0112 0.114 Uiso 0.493(9) 1 d R U P A 2
H42D H 0.0736 0.5493 0.0473 0.114 Uiso 0.493(9) 1 d R U P A 2
C43' C -0.0212(4) 0.5985(5) -0.0344(3) 0.098(4) Uani 0.493(9) 1 d D U P A 2
H43C H -0.0557 0.6254 -0.0275 0.118 Uiso 0.493(9) 1 d R U P A 2
H43D H -0.0052 0.6459 -0.0609 0.118 Uiso 0.493(9) 1 d R U P A 2
C44' C 0.5496(2) 0.0670(5) 0.0057(4) 0.088(4) Uani 0.494(8) 1 d D U P B 2
H44C H 0.5632 0.1193 -0.0202 0.105 Uiso 0.494(8) 1 d R U P B 2
H44D H 0.5715 0.0665 0.0380 0.105 Uiso 0.494(8) 1 d R U P B 2
C45' C 0.4651(3) 0.0922(5) -0.0291(3) 0.082(3) Uani 0.494(8) 1 d D U P B 2
H45C H 0.4304 0.1140 -0.0197 0.099 Uiso 0.494(8) 1 d R U P B 2
H45D H 0.4778 0.1416 -0.0567 0.099 Uiso 0.494(8) 1 d R U P B 2
C46' C 0.4777(4) 0.0215(4) 0.0590(2) 0.077(3) Uani 0.494(8) 1 d D U P B 2
H46C H 0.4431 0.0456 0.0675 0.093 Uiso 0.494(8) 1 d R U P B 2
H46D H 0.4990 0.0206 0.0918 0.093 Uiso 0.494(8) 1 d R U P B 2
C58' C -0.2600(7) 0.9917(8) 0.1117(9) 0.089(6) Uani 0.148(5) 1 d D U P C 2
H58D H -0.2413 1.0197 0.1433 0.134 Uiso 0.148(5) 1 d R U P C 2
H58E H -0.2429 1.0156 0.0792 0.134 Uiso 0.148(5) 1 d R U P C 2
H58F H -0.2950 1.0203 0.1114 0.134 Uiso 0.148(5) 1 d R U P C 2
C59' C -0.2911(8) 0.821(2) 0.0632(7) 0.122(9) Uani 0.148(5) 1 d D U P C 2
H59D H -0.2717 0.8398 0.0313 0.182 Uiso 0.148(5) 1 d R U P C 2
H59E H -0.2962 0.7415 0.0646 0.182 Uiso 0.148(5) 1 d R U P C 2
H59F H -0.3243 0.8581 0.0615 0.182 Uiso 0.148(5) 1 d R U P C 2
C60' C -0.2876(11) 0.834(2) 0.1669(7) 0.142(11) Uani 0.148(5) 1 d D U P C 2
H60D H -0.2658 0.8610 0.1966 0.213 Uiso 0.148(5) 1 d R U P C 2
H60E H -0.3207 0.8714 0.1675 0.213 Uiso 0.148(5) 1 d R U P C 2
H60F H -0.2926 0.7548 0.1707 0.213 Uiso 0.148(5) 1 d R U P C 2
C61' C 0.3028(10) 0.8804(16) 0.0420(5) 0.091(5) Uani 0.42(5) 1 d D U P D 2
H61D H 0.3398 0.8903 0.0453 0.137 Uiso 0.42(5) 1 d R U P D 2
H61E H 0.2948 0.8303 0.0122 0.137 Uiso 0.42(5) 1 d R U P D 2
H61F H 0.2865 0.9516 0.0351 0.137 Uiso 0.42(5) 1 d R U P D 2
C62' C 0.2995(8) 0.9040(13) 0.1439(5) 0.084(4) Uani 0.42(5) 1 d D U P D 2
H62D H 0.3365 0.9153 0.1432 0.126 Uiso 0.42(5) 1 d R U P D 2
H62E H 0.2821 0.9751 0.1416 0.126 Uiso 0.42(5) 1 d R U P D 2
H62F H 0.2906 0.8672 0.1773 0.126 Uiso 0.42(5) 1 d R U P D 2
C63' C 0.3073(11) 0.7150(11) 0.1032(10) 0.084(4) Uani 0.42(5) 1 d D U P D 2
H63D H 0.3446 0.7222 0.1036 0.127 Uiso 0.42(5) 1 d R U P D 2
H63E H 0.2965 0.6837 0.1372 0.127 Uiso 0.42(5) 1 d R U P D 2
H63F H 0.2965 0.6666 0.0737 0.127 Uiso 0.42(5) 1 d R U P D 2
C70' C 0.2103(8) 0.3967(14) 0.1473(6) 0.116(4) Uani 0.63(5) 1 d D U P E 2
H70D H 0.2258 0.4686 0.1409 0.174 Uiso 0.63(5) 1 d R U P E 2
H70E H 0.1730 0.4042 0.1471 0.174 Uiso 0.63(5) 1 d R U P E 2
H70F H 0.2222 0.3684 0.1821 0.174 Uiso 0.63(5) 1 d R U P E 2
C71' C 0.2045(5) 0.3581(17) 0.0470(5) 0.112(4) Uani 0.63(5) 1 d D U P E 2
H71D H 0.2192 0.4302 0.0393 0.168 Uiso 0.63(5) 1 d R U P E 2
H71E H 0.2133 0.3064 0.0186 0.168 Uiso 0.63(5) 1 d R U P E 2
H71F H 0.1672 0.3645 0.0486 0.168 Uiso 0.63(5) 1 d R U P E 2
C72' C 0.2015(5) 0.2005(7) 0.1121(7) 0.092(3) Uani 0.63(5) 1 d D U P E 2
H72D H 0.2115 0.1497 0.0838 0.137 Uiso 0.63(5) 1 calc R U P E 2
H72E H 0.2132 0.1721 0.1469 0.137 Uiso 0.63(5) 1 calc R U P E 2
H72F H 0.1642 0.2078 0.1117 0.137 Uiso 0.63(5) 1 calc R U P E 2
C73' C 0.7859(5) 0.4366(15) 0.0584(5) 0.176(8) Uani 0.61(7) 1 d D U P F 2
H73D H 0.7781 0.3954 0.0256 0.264 Uiso 0.61(7) 1 d R U P F 2
H73E H 0.7667 0.5056 0.0581 0.264 Uiso 0.61(7) 1 d R U P F 2
H73F H 0.8226 0.4526 0.0605 0.264 Uiso 0.61(7) 1 d R U P F 2
C74' C 0.7831(7) 0.4327(11) 0.1600(5) 0.129(5) Uani 0.61(7) 1 d D U P F 2
H74D H 0.7735 0.3887 0.1910 0.194 Uiso 0.61(7) 1 d R U P F 2
H74E H 0.8198 0.4486 0.1621 0.194 Uiso 0.61(7) 1 d R U P F 2
H74F H 0.7639 0.5017 0.1597 0.194 Uiso 0.61(7) 1 d R U P F 2
C75' C 0.8014(5) 0.2571(8) 0.1097(6) 0.120(4) Uani 0.61(7) 1 d D U P F 2
H75D H 0.7912 0.2148 0.1411 0.179 Uiso 0.61(7) 1 d R U P F 2
H75E H 0.7941 0.2144 0.0771 0.179 Uiso 0.61(7) 1 d R U P F 2
H75F H 0.8381 0.2729 0.1123 0.179 Uiso 0.61(7) 1 d R U P F 2
N1 N -0.04609(7) 0.85175(14) 0.00387(7) 0.0385(4) Uani 1 1 d . U . . .
N2 N 0.05654(7) 0.84229(14) -0.00067(7) 0.0387(4) Uani 1 1 d . U . . .
N3 N 0.44566(7) 0.34259(14) 0.00140(7) 0.0390(4) Uani 1 1 d . U . . .
N4 N 0.54864(7) 0.35148(13) 0.00244(7) 0.0375(4) Uani 1 1 d . U . . .
N5 N 0.00255(6) 0.60063(13) 0.01924(7) 0.0381(4) Uani 1 1 d D U . . .
N6 N 0.49939(7) 0.10080(13) 0.01921(7) 0.0390(4) Uani 1 1 d D U . . .
O1 O -0.04558(6) 0.75387(12) 0.11021(6) 0.0465(4) Uani 1 1 d . U . . .
O2 O 0.06482(6) 0.75236(13) 0.10680(6) 0.0479(4) Uani 1 1 d . U . . .
O3 O 0.44567(6) 0.25290(13) 0.10895(6) 0.0474(4) Uani 1 1 d . U . . .
O4 O 0.55612(6) 0.25312(13) 0.10836(6) 0.0478(4) Uani 1 1 d . U . . .
Zn1 Zn 0.00688(2) 0.76826(2) 0.05449(2) 0.03645(8) Uani 1 1 d . U . . .
Zn2 Zn 0.49936(2) 0.26821(2) 0.05469(2) 0.03705(8) Uani 1 1 d . 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
C1 O1 1.281(3) . ?
C1 C6 1.434(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.360(4) . ?
C2 C47 1.538(3) . ?
C3 C4 1.407(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(3) . ?
C4 C48 1.537(4) . ?
C5 C6 1.413(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(3) . ?
C7 N1 1.287(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(3) . ?
C8 C13 1.399(3) . ?
C8 N1 1.417(2) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.413(2) . ?
C14 N2 1.288(3) . ?
C14 C15 1.437(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(3) . ?
C15 C20 1.428(3) . ?
C16 C17 1.365(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(4) . ?
C17 C49 1.527(4) . ?
C18 C19 1.367(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.442(3) . ?
C19 C50 1.537(3) . ?
C20 O2 1.291(3) . ?
C21 O3 1.293(3) . ?
C21 C26 1.432(3) . ?
C21 C22 1.445(3) . ?
C22 C23 1.363(3) . ?
C22 C51 1.540(3) . ?
C23 C24 1.408(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(3) . ?
C24 C52 1.535(4) . ?
C25 C26 1.416(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.432(3) . ?
C27 N3 1.291(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(3) . ?
C28 C33 1.398(3) . ?
C28 N3 1.417(3) . ?
C29 C30 1.378(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(3) . ?
C32 H32 0.9300 . ?
C33 N4 1.418(2) . ?
C34 N4 1.286(3) . ?
C34 C35 1.435(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.409(3) . ?
C35 C40 1.435(3) . ?
C36 C37 1.365(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.408(4) . ?
C37 C53 1.535(4) . ?
C38 C39 1.367(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.437(3) . ?
C39 C54 1.541(3) . ?
C40 O4 1.284(3) . ?
C41 N5 1.396(5) . ?
C41 C42 2.010(10) 3_565 ?
C41 C43 1.998(10) 3_565 ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C42 N5 1.446(5) . ?
C42 C41 2.010(10) 3_565 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 N5 1.456(5) . ?
C43 C41 1.998(10) 3_565 ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 N6 1.464(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 N6 1.450(5) . ?
C45 C46 2.011(10) 3_655 ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 N6 1.408(6) . ?
C46 C45 2.011(10) 3_655 ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C47 C57 1.523(4) . ?
C47 C55 1.526(4) . ?
C47 C56 1.538(3) . ?
C48 C58 1.501(5) . ?
C48 C59' 1.501(9) . ?
C48 C60' 1.507(9) . ?
C48 C59 1.516(5) . ?
C48 C60 1.576(5) . ?
C48 C58' 1.594(9) . ?
C49 C63 1.516(8) . ?
C49 C61' 1.530(8) . ?
C49 C62' 1.532(8) . ?
C49 C63' 1.537(8) . ?
C49 C61 1.544(7) . ?
C49 C62 1.545(7) . ?
C50 C65 1.531(4) . ?
C50 C64 1.536(4) . ?
C50 C66 1.538(3) . ?
C51 C69 1.525(4) . ?
C51 C67 1.529(4) . ?
C51 C68 1.535(4) . ?
C52 C72 1.525(9) . ?
C52 C72' 1.530(7) . ?
C52 C70' 1.531(7) . ?
C52 C71 1.532(9) . ?
C52 C71' 1.536(7) . ?
C52 C70 1.537(9) . ?
C53 C73' 1.509(7) . ?
C53 C74 1.522(9) . ?
C53 C74' 1.531(7) . ?
C53 C75' 1.534(7) . ?
C53 C75 1.535(9) . ?
C53 C73 1.538(9) . ?
C54 C77 1.523(4) . ?
C54 C76 1.531(4) . ?
C54 C78 1.538(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C41' N5 1.442(5) . ?
C41' C42' 2.046(10) 3_565 ?
C41' H41C 0.9600 . ?
C41' H41D 0.9600 . ?
C42' N5 1.410(5) . ?
C42' C41' 2.046(10) 3_565 ?
C42' H42C 0.9600 . ?
C42' H42D 0.9600 . ?
C43' N5 1.434(5) . ?
C43' H43C 0.9600 . ?
C43' H43D 0.9600 . ?
C44' N6 1.398(5) . ?
C44' C46' 2.015(9) 3_655 ?
C44' C45' 2.021(9) 3_655 ?
C44' H44C 0.9600 . ?
C44' H44D 0.9600 . ?
C45' N6 1.461(5) . ?
C45' C44' 2.021(9) 3_655 ?
C45' H45C 0.9600 . ?
C45' H45D 0.9600 . ?
C46' N6 1.475(5) . ?
C46' C44' 2.015(9) 3_655 ?
C46' H46C 0.9600 . ?
C46' H46D 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9600 . ?
C62' H62F 0.9600 . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9600 . ?
C63' H63F 0.9600 . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
C73' H73D 0.9600 . ?
C73' H73E 0.9600 . ?
C73' H73F 0.9600 . ?
C74' H74D 0.9600 . ?
C74' H74E 0.9600 . ?
C74' H74F 0.9600 . ?
C75' H75D 0.9600 . ?
C75' H75E 0.9600 . ?
C75' H75F 0.9600 . ?
N1 Zn1 2.0727(17) . ?
N2 Zn1 2.0742(17) . ?
N3 Zn2 2.0748(17) . ?
N4 Zn2 2.0719(17) . ?
N5 Zn1 2.1795(16) . ?
N6 Zn2 2.1776(16) . ?
O1 Zn1 1.9448(15) . ?
O2 Zn1 1.9489(15) . ?
O3 Zn2 1.9433(15) . ?
O4 Zn2 1.9470(15) . ?

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 C1 C6 123.05(19) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 117.3(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C47 121.8(2) . . ?
C1 C2 C47 119.8(2) . . ?
C2 C3 C4 125.4(2) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 116.3(2) . . ?
C5 C4 C48 123.7(3) . . ?
C3 C4 C48 120.0(2) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 116.0(2) . . ?
C5 C6 C1 119.8(2) . . ?
C7 C6 C1 124.1(2) . . ?
N1 C7 C6 127.0(2) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 119.02(19) . . ?
C9 C8 N1 125.0(2) . . ?
C13 C8 N1 116.02(17) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.38(19) . . ?
C12 C13 N2 124.6(2) . . ?
C8 C13 N2 116.00(18) . . ?
N2 C14 C15 126.9(2) . . ?
N2 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C16 C15 C20 120.1(2) . . ?
C16 C15 C14 115.9(2) . . ?
C20 C15 C14 123.9(2) . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 116.6(2) . . ?
C16 C17 C49 124.5(3) . . ?
C18 C17 C49 118.8(2) . . ?
C19 C18 C17 124.9(2) . . ?
C19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C18 C19 C20 118.3(2) . . ?
C18 C19 C50 121.6(2) . . ?
C20 C19 C50 120.0(2) . . ?
O2 C20 C15 123.06(19) . . ?
O2 C20 C19 119.2(2) . . ?
C15 C20 C19 117.7(2) . . ?
O3 C21 C26 122.88(19) . . ?
O3 C21 C22 119.3(2) . . ?
C26 C21 C22 117.8(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C51 121.9(2) . . ?
C21 C22 C51 120.1(2) . . ?
C22 C23 C24 125.4(2) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C25 C24 C23 116.7(2) . . ?
C25 C24 C52 124.4(2) . . ?
C23 C24 C52 118.8(2) . . ?
C24 C25 C26 122.3(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 116.0(2) . . ?
C25 C26 C21 119.9(2) . . ?
C27 C26 C21 124.1(2) . . ?
N3 C27 C26 126.7(2) . . ?
N3 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C29 C28 C33 119.20(19) . . ?
C29 C28 N3 124.9(2) . . ?
C33 C28 N3 115.93(18) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 119.43(19) . . ?
C32 C33 N4 124.3(2) . . ?
C28 C33 N4 116.24(18) . . ?
N4 C34 C35 127.1(2) . . ?
N4 C34 H34 116.4 . . ?
C35 C34 H34 116.4 . . ?
C36 C35 C34 116.0(2) . . ?
C36 C35 C40 119.9(2) . . ?
C34 C35 C40 124.0(2) . . ?
C37 C36 C35 122.7(2) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 116.4(3) . . ?
C36 C37 C53 124.3(3) . . ?
C38 C37 C53 119.3(2) . . ?
C39 C38 C37 124.9(2) . . ?
C39 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
C38 C39 C40 118.6(2) . . ?
C38 C39 C54 121.7(2) . . ?
C40 C39 C54 119.7(2) . . ?
O4 C40 C35 122.77(19) . . ?
O4 C40 C39 119.8(2) . . ?
C35 C40 C39 117.4(2) . . ?
N5 C41 C42 91.4(4) . 3_565 ?
N5 C41 C43 91.7(4) . 3_565 ?
C42 C41 C43 68.9(3) 3_565 3_565 ?
N5 C41 H41A 114.1 . . ?
C42 C41 H41A 91.2 3_565 . ?
C43 C41 H41A 148.3 3_565 . ?
N5 C41 H41B 103.2 . . ?
C42 C41 H41B 146.3 3_565 . ?
C43 C41 H41B 80.3 3_565 . ?
H41A C41 H41B 109.5 . . ?
N5 C42 C41 88.5(4) . 3_565 ?
N5 C42 H42A 104.5 . . ?
C41 C42 H42A 86.9 3_565 . ?
N5 C42 H42B 114.1 . . ?
C41 C42 H42B 146.2 3_565 . ?
H42A C42 H42B 109.5 . . ?
N5 C43 C41 88.7(4) . 3_565 ?
N5 C43 H43A 116.4 . . ?
C41 C43 H43A 94.4 3_565 . ?
N5 C43 H43B 101.0 . . ?
C41 C43 H43B 146.2 3_565 . ?
H43A C43 H43B 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 108.7 . . ?
H44A C44 H44B 109.5 . . ?
N6 C45 C46 88.6(4) . 3_655 ?
N6 C45 H45A 109.3 . . ?
C46 C45 H45A 89.2 3_655 . ?
N6 C45 H45B 108.8 . . ?
C46 C45 H45B 147.4 3_655 . ?
H45A C45 H45B 109.5 . . ?
N6 C46 C45 91.0(4) . 3_655 ?
N6 C46 H46A 110.1 . . ?
C45 C46 H46A 87.7 3_655 . ?
N6 C46 H46B 107.6 . . ?
C45 C46 H46B 147.4 3_655 . ?
H46A C46 H46B 109.5 . . ?
C57 C47 C55 109.3(2) . . ?
C57 C47 C56 106.6(2) . . ?
C55 C47 C56 108.3(2) . . ?
C57 C47 C2 111.6(2) . . ?
C55 C47 C2 109.1(2) . . ?
C56 C47 C2 111.9(2) . . ?
C59' C48 C60' 115.3(12) . . ?
C58 C48 C59 112.8(4) . . ?
C58 C48 C4 110.2(3) . . ?
C59' C48 C4 111.7(9) . . ?
C60' C48 C4 117.6(12) . . ?
C59 C48 C4 112.9(3) . . ?
C58 C48 C60 106.8(3) . . ?
C59 C48 C60 105.4(4) . . ?
C4 C48 C60 108.2(3) . . ?
C59' C48 C58' 106.3(10) . . ?
C60' C48 C58' 103.1(10) . . ?
C4 C48 C58' 100.6(7) . . ?
C63 C49 C17 112.9(11) . . ?
C17 C49 C61' 114.5(10) . . ?
C17 C49 C62' 111.0(8) . . ?
C61' C49 C62' 110.1(8) . . ?
C17 C49 C63' 105.7(11) . . ?
C61' C49 C63' 107.7(10) . . ?
C62' C49 C63' 107.4(9) . . ?
C63 C49 C61 110.9(9) . . ?
C17 C49 C61 108.7(8) . . ?
C63 C49 C62 111.0(8) . . ?
C17 C49 C62 107.2(8) . . ?
C61 C49 C62 105.8(9) . . ?
C65 C50 C64 109.3(3) . . ?
C65 C50 C19 112.1(2) . . ?
C64 C50 C19 109.0(2) . . ?
C65 C50 C66 106.7(2) . . ?
C64 C50 C66 108.0(2) . . ?
C19 C50 C66 111.7(2) . . ?
C69 C51 C67 109.7(2) . . ?
C69 C51 C68 107.0(2) . . ?
C67 C51 C68 108.4(2) . . ?
C69 C51 C22 111.6(2) . . ?
C67 C51 C22 108.5(2) . . ?
C68 C51 C22 111.6(2) . . ?
C72' C52 C70' 109.6(7) . . ?
C72 C52 C71 110.3(11) . . ?
C72 C52 C24 113.6(13) . . ?
C72' C52 C24 107.9(6) . . ?
C70' C52 C24 112.3(8) . . ?
C71 C52 C24 112.0(11) . . ?
C72' C52 C71' 107.0(7) . . ?
C70' C52 C71' 108.9(7) . . ?
C24 C52 C71' 110.9(6) . . ?
C72 C52 C70 109.4(10) . . ?
C71 C52 C70 106.6(11) . . ?
C24 C52 C70 104.5(11) . . ?
C73' C53 C74' 109.8(7) . . ?
C73' C53 C37 110.9(5) . . ?
C74 C53 C37 107.7(10) . . ?
C74' C53 C37 109.2(7) . . ?
C73' C53 C75' 111.0(9) . . ?
C74' C53 C75' 108.0(6) . . ?
C37 C53 C75' 107.8(6) . . ?
C74 C53 C75 109.4(10) . . ?
C37 C53 C75 112.3(11) . . ?
C74 C53 C73 108.9(10) . . ?
C37 C53 C73 113.2(9) . . ?
C75 C53 C73 105.2(10) . . ?
C77 C54 C76 109.6(3) . . ?
C77 C54 C78 106.5(2) . . ?
C76 C54 C78 108.1(2) . . ?
C77 C54 C39 111.7(2) . . ?
C76 C54 C39 108.9(2) . . ?
C78 C54 C39 111.9(2) . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 H61A 109.5 . . ?
C49 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C49 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 H62A 109.5 . . ?
C49 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C49 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 H63A 109.5 . . ?
C49 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C49 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C64 H64A 109.5 . . ?
C50 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C50 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C65 H65A 109.5 . . ?
C50 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C50 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 H66A 109.5 . . ?
C50 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C50 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C69 H69A 109.5 . . ?
C51 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C51 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C70 H70A 109.5 . . ?
C52 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C52 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 H71A 109.5 . . ?
C52 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C52 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C52 C72 H72A 109.5 . . ?
C52 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C74 H74A 109.5 . . ?
C53 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C53 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C75 H75A 109.5 . . ?
C53 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C53 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C54 C76 H76A 109.5 . . ?
C54 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C54 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C54 C77 H77A 109.5 . . ?
C54 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C54 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C54 C78 H78A 109.5 . . ?
C54 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C54 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C41' C42' 87.2(4) . 3_565 ?
N5 C41' H41C 113.5 . . ?
C42' C41' H41C 93.6 3_565 . ?
N5 C41' H41D 104.4 . . ?
C42' C41' H41D 146.4 3_565 . ?
H41C C41' H41D 109.5 . . ?
N5 C42' C41' 89.4(4) . 3_565 ?
N5 C42' H42C 101.9 . . ?
C41' C42' H42C 83.9 3_565 . ?
N5 C42' H42D 116.4 . . ?
C41' C42' H42D 146.3 3_565 . ?
H42C C42' H42D 109.5 . . ?
N5 C43' H43C 102.0 . . ?
N5 C43' H43D 115.3 . . ?
H43C C43' H43D 109.5 . . ?
N6 C44' C46' 91.7(4) . 3_655 ?
N6 C44' C45' 91.4(4) . 3_655 ?
C46' C44' C45' 70.5(3) 3_655 3_655 ?
N6 C44' H44C 108.6 . . ?
C46' C44' H44C 87.0 3_655 . ?
C45' C44' H44C 150.5 3_655 . ?
N6 C44' H44D 109.5 . . ?
C46' C44' H44D 146.1 3_655 . ?
C45' C44' H44D 82.5 3_655 . ?
H44C C44' H44D 109.5 . . ?
N6 C45' C44' 87.2(4) . 3_655 ?
N6 C45' H45C 109.5 . . ?
C44' C45' H45C 90.4 3_655 . ?
N6 C45' H45D 108.5 . . ?
C44' C45' H45D 147.7 3_655 . ?
H45C C45' H45D 109.5 . . ?
N6 C46' C44' 87.0(4) . 3_655 ?
N6 C46' H46C 108.4 . . ?
C44' C46' H46C 91.2 3_655 . ?
N6 C46' H46D 110.0 . . ?
C44' C46' H46D 146.2 3_655 . ?
H46C C46' H46D 109.5 . . ?
C48 C58' H58D 109.6 . . ?
C48 C58' H58E 109.3 . . ?
H58D C58' H58E 109.5 . . ?
C48 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C48 C59' H59D 109.7 . . ?
C48 C59' H59E 109.2 . . ?
H59D C59' H59E 109.5 . . ?
C48 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C48 C60' H60D 109.1 . . ?
C48 C60' H60E 109.7 . . ?
H60D C60' H60E 109.5 . . ?
C48 C60' H60F 109.6 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C49 C61' H61D 109.6 . . ?
C49 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C49 C61' H61F 109.4 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C49 C62' H62D 109.6 . . ?
C49 C62' H62E 109.3 . . ?
H62D C62' H62E 109.5 . . ?
C49 C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C49 C63' H63D 109.5 . . ?
C49 C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C49 C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C52 C70' H70D 109.3 . . ?
C52 C70' H70E 109.8 . . ?
H70D C70' H70E 109.5 . . ?
C52 C70' H70F 109.3 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C52 C71' H71D 109.4 . . ?
C52 C71' H71E 109.6 . . ?
H71D C71' H71E 109.5 . . ?
C52 C71' H71F 109.3 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C52 C72' H72D 109.5 . . ?
C52 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C52 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C53 C73' H73D 109.4 . . ?
C53 C73' H73E 109.6 . . ?
H73D C73' H73E 109.5 . . ?
C53 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C53 C74' H74D 109.7 . . ?
C53 C74' H74E 109.2 . . ?
H74D C74' H74E 109.5 . . ?
C53 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C53 C75' H75D 109.5 . . ?
C53 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C53 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C7 N1 C8 122.99(18) . . ?
C7 N1 Zn1 123.84(14) . . ?
C8 N1 Zn1 113.14(13) . . ?
C14 N2 C13 122.46(18) . . ?
C14 N2 Zn1 124.45(14) . . ?
C13 N2 Zn1 113.05(13) . . ?
C27 N3 C28 122.72(18) . . ?
C27 N3 Zn2 124.31(14) . . ?
C28 N3 Zn2 112.96(13) . . ?
C34 N4 C33 122.85(18) . . ?
C34 N4 Zn2 124.16(14) . . ?
C33 N4 Zn2 112.98(13) . . ?
C42' N5 C41' 107.9(5) . . ?
C41 N5 C43 110.6(5) . . ?
C41 N5 C42 110.4(5) . . ?
C43 N5 C42 102.7(5) . . ?
C42' N5 C43' 106.5(5) . . ?
C41' N5 C43' 108.6(5) . . ?
C41 N5 Zn1 111.5(2) . . ?
C42' N5 Zn1 111.4(3) . . ?
C41' N5 Zn1 109.0(2) . . ?
C43 N5 Zn1 112.4(2) . . ?
C42 N5 Zn1 108.9(2) . . ?
C43' N5 Zn1 113.2(2) . . ?
C46 N6 C45 110.3(5) . . ?
C44' N6 C46' 109.6(4) . . ?
C46 N6 C44 108.5(5) . . ?
C45 N6 C44 105.1(5) . . ?
C44' N6 C45' 109.4(5) . . ?
C46' N6 C45' 105.0(4) . . ?
C44' N6 Zn2 111.6(2) . . ?
C46 N6 Zn2 111.7(2) . . ?
C45 N6 Zn2 112.3(2) . . ?
C46' N6 Zn2 108.7(2) . . ?
C44 N6 Zn2 108.6(2) . . ?
C45' N6 Zn2 112.4(2) . . ?
C1 O1 Zn1 131.18(14) . . ?
C20 O2 Zn1 131.38(14) . . ?
C21 O3 Zn2 131.19(14) . . ?
C40 O4 Zn2 131.61(14) . . ?
O1 Zn1 O2 93.53(6) . . ?
O1 Zn1 N1 90.33(6) . . ?
O2 Zn1 N1 156.81(7) . . ?
O1 Zn1 N2 159.83(6) . . ?
O2 Zn1 N2 89.85(6) . . ?
N1 Zn1 N2 79.13(7) . . ?
O1 Zn1 N5 99.58(6) . . ?
O2 Zn1 N5 101.63(6) . . ?
N1 Zn1 N5 100.24(6) . . ?
N2 Zn1 N5 99.20(6) . . ?
O3 Zn2 O4 93.57(7) . . ?
O3 Zn2 N4 156.71(6) . . ?
O4 Zn2 N4 90.13(6) . . ?
O3 Zn2 N3 89.88(7) . . ?
O4 Zn2 N3 159.94(6) . . ?
N4 Zn2 N3 79.26(7) . . ?
O3 Zn2 N6 101.10(6) . . ?
O4 Zn2 N6 100.19(6) . . ?
N4 Zn2 N6 100.85(6) . . ?
N3 Zn2 N6 98.51(6) . . ?

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
O1 C1 C2 C3 -180.0(2) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
O1 C1 C2 C47 1.3(3) . . . . ?
C6 C1 C2 C47 -178.0(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C47 C2 C3 C4 176.8(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C3 C4 C48 -178.6(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C48 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
O1 C1 C6 C7 -1.0(4) . . . . ?
C2 C1 C6 C7 178.2(2) . . . . ?
C5 C6 C7 N1 179.3(2) . . . . ?
C1 C6 C7 N1 1.5(4) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
N1 C8 C9 C10 -178.7(2) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C8 2.3(3) . . . . ?
C11 C12 C13 N2 -178.4(2) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
N1 C8 C13 C12 177.19(18) . . . . ?
C9 C8 C13 N2 178.84(18) . . . . ?
N1 C8 C13 N2 -2.2(3) . . . . ?
N2 C14 C15 C16 178.5(2) . . . . ?
N2 C14 C15 C20 -4.3(4) . . . . ?
C20 C15 C16 C17 2.1(4) . . . . ?
C14 C15 C16 C17 179.4(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C49 179.7(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C49 C17 C18 C19 178.8(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C17 C18 C19 C50 -176.3(2) . . . . ?
C16 C15 C20 O2 178.1(2) . . . . ?
C14 C15 C20 O2 1.0(4) . . . . ?
C16 C15 C20 C19 -1.5(3) . . . . ?
C14 C15 C20 C19 -178.6(2) . . . . ?
C18 C19 C20 O2 -179.5(2) . . . . ?
C50 C19 C20 O2 -2.3(3) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C50 C19 C20 C15 177.3(2) . . . . ?
O3 C21 C22 C23 179.6(2) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
O3 C21 C22 C51 1.8(3) . . . . ?
C26 C21 C22 C51 -177.1(2) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C51 C22 C23 C24 176.3(3) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C22 C23 C24 C52 -178.1(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C52 C24 C25 C26 179.4(3) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
O3 C21 C26 C25 -178.3(2) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
O3 C21 C26 C27 -0.2(4) . . . . ?
C22 C21 C26 C27 178.7(2) . . . . ?
C25 C26 C27 N3 -178.9(2) . . . . ?
C21 C26 C27 N3 2.9(4) . . . . ?
C33 C28 C29 C30 -1.4(3) . . . . ?
N3 C28 C29 C30 178.9(2) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C31 C32 C33 C28 1.0(3) . . . . ?
C31 C32 C33 N4 179.2(2) . . . . ?
C29 C28 C33 C32 0.3(3) . . . . ?
N3 C28 C33 C32 179.93(19) . . . . ?
C29 C28 C33 N4 -178.11(18) . . . . ?
N3 C28 C33 N4 1.5(2) . . . . ?
N4 C34 C35 C36 179.5(2) . . . . ?
N4 C34 C35 C40 -2.5(4) . . . . ?
C34 C35 C36 C37 179.5(3) . . . . ?
C40 C35 C36 C37 1.4(4) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C35 C36 C37 C53 179.3(3) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C53 C37 C38 C39 179.2(3) . . . . ?
C37 C38 C39 C40 1.5(4) . . . . ?
C37 C38 C39 C54 -176.2(3) . . . . ?
C36 C35 C40 O4 178.3(2) . . . . ?
C34 C35 C40 O4 0.5(3) . . . . ?
C36 C35 C40 C39 -1.2(3) . . . . ?
C34 C35 C40 C39 -179.0(2) . . . . ?
C38 C39 C40 O4 -179.8(2) . . . . ?
C54 C39 C40 O4 -2.0(3) . . . . ?
C38 C39 C40 C35 -0.2(3) . . . . ?
C54 C39 C40 C35 177.5(2) . . . . ?
C3 C2 C47 C57 123.8(3) . . . . ?
C1 C2 C47 C57 -57.5(3) . . . . ?
C3 C2 C47 C55 -115.3(3) . . . . ?
C1 C2 C47 C55 63.4(3) . . . . ?
C3 C2 C47 C56 4.4(4) . . . . ?
C1 C2 C47 C56 -176.9(2) . . . . ?
C5 C4 C48 C58 -129.1(4) . . . . ?
C3 C4 C48 C58 51.2(5) . . . . ?
C5 C4 C48 C59' 48.5(13) . . . . ?
C3 C4 C48 C59' -131.2(13) . . . . ?
C5 C4 C48 C60' -174.9(13) . . . . ?
C3 C4 C48 C60' 5.4(14) . . . . ?
C5 C4 C48 C59 -1.9(6) . . . . ?
C3 C4 C48 C59 178.4(4) . . . . ?
C5 C4 C48 C60 114.4(4) . . . . ?
C3 C4 C48 C60 -65.3(4) . . . . ?
C5 C4 C48 C58' -64.0(9) . . . . ?
C3 C4 C48 C58' 116.3(9) . . . . ?
C16 C17 C49 C63 -119.2(9) . . . . ?
C18 C17 C49 C63 61.6(9) . . . . ?
C16 C17 C49 C61' -3.3(9) . . . . ?
C18 C17 C49 C61' 177.5(9) . . . . ?
C16 C17 C49 C62' 122.1(8) . . . . ?
C18 C17 C49 C62' -57.1(8) . . . . ?
C16 C17 C49 C63' -121.7(9) . . . . ?
C18 C17 C49 C63' 59.1(10) . . . . ?
C16 C17 C49 C61 4.3(10) . . . . ?
C18 C17 C49 C61 -174.9(10) . . . . ?
C16 C17 C49 C62 118.2(8) . . . . ?
C18 C17 C49 C62 -60.9(8) . . . . ?
C18 C19 C50 C65 -128.4(3) . . . . ?
C20 C19 C50 C65 54.4(3) . . . . ?
C18 C19 C50 C64 110.5(3) . . . . ?
C20 C19 C50 C64 -66.6(3) . . . . ?
C18 C19 C50 C66 -8.8(3) . . . . ?
C20 C19 C50 C66 174.1(2) . . . . ?
C23 C22 C51 C69 127.0(3) . . . . ?
C21 C22 C51 C69 -55.3(3) . . . . ?
C23 C22 C51 C67 -112.1(3) . . . . ?
C21 C22 C51 C67 65.6(3) . . . . ?
C23 C22 C51 C68 7.3(4) . . . . ?
C21 C22 C51 C68 -175.0(2) . . . . ?
C25 C24 C52 C72 112.4(16) . . . . ?
C23 C24 C52 C72 -68.8(16) . . . . ?
C25 C24 C52 C72' 122.8(7) . . . . ?
C23 C24 C52 C72' -58.4(7) . . . . ?
C25 C24 C52 C70' -116.3(9) . . . . ?
C23 C24 C52 C70' 62.5(9) . . . . ?
C25 C24 C52 C71 -13.4(19) . . . . ?
C23 C24 C52 C71 165.4(19) . . . . ?
C25 C24 C52 C71' 5.9(10) . . . . ?
C23 C24 C52 C71' -175.3(9) . . . . ?
C25 C24 C52 C70 -128.4(14) . . . . ?
C23 C24 C52 C70 50.4(14) . . . . ?
C36 C37 C53 C73' 5.1(10) . . . . ?
C38 C37 C53 C73' -175.4(9) . . . . ?
C36 C37 C53 C74 121.3(12) . . . . ?
C38 C37 C53 C74 -59.2(12) . . . . ?
C36 C37 C53 C74' 126.2(7) . . . . ?
C38 C37 C53 C74' -54.3(7) . . . . ?
C36 C37 C53 C75' -116.6(6) . . . . ?
C38 C37 C53 C75' 62.9(7) . . . . ?
C36 C37 C53 C75 -118.1(9) . . . . ?
C38 C37 C53 C75 61.4(9) . . . . ?
C36 C37 C53 C73 0.8(11) . . . . ?
C38 C37 C53 C73 -179.7(11) . . . . ?
C38 C39 C54 C77 -126.0(3) . . . . ?
C40 C39 C54 C77 56.3(3) . . . . ?
C38 C39 C54 C76 112.8(3) . . . . ?
C40 C39 C54 C76 -65.0(3) . . . . ?
C38 C39 C54 C78 -6.7(4) . . . . ?
C40 C39 C54 C78 175.6(2) . . . . ?
C6 C7 N1 C8 -178.8(2) . . . . ?
C6 C7 N1 Zn1 3.1(3) . . . . ?
C9 C8 N1 C7 -9.5(3) . . . . ?
C13 C8 N1 C7 171.59(19) . . . . ?
C9 C8 N1 Zn1 168.74(17) . . . . ?
C13 C8 N1 Zn1 -10.2(2) . . . . ?
C15 C14 N2 C13 178.0(2) . . . . ?
C15 C14 N2 Zn1 0.6(3) . . . . ?
C12 C13 N2 C14 16.4(3) . . . . ?
C8 C13 N2 C14 -164.24(19) . . . . ?
C12 C13 N2 Zn1 -165.89(17) . . . . ?
C8 C13 N2 Zn1 13.4(2) . . . . ?
C26 C27 N3 C28 -178.2(2) . . . . ?
C26 C27 N3 Zn2 2.7(3) . . . . ?
C29 C28 N3 C27 -12.5(3) . . . . ?
C33 C28 N3 C27 167.90(19) . . . . ?
C29 C28 N3 Zn2 166.68(17) . . . . ?
C33 C28 N3 Zn2 -13.0(2) . . . . ?
C35 C34 N4 C33 178.8(2) . . . . ?
C35 C34 N4 Zn2 0.3(3) . . . . ?
C32 C33 N4 C34 13.6(3) . . . . ?
C28 C33 N4 C34 -168.08(19) . . . . ?
C32 C33 N4 Zn2 -167.66(17) . . . . ?
C28 C33 N4 Zn2 10.6(2) . . . . ?
C42 C41 N5 C43 21.9(5) 3_565 . . . ?
C43 C41 N5 C43 90.8(5) 3_565 . . . ?
C42 C41 N5 C42 -91.0(5) 3_565 . . . ?
C43 C41 N5 C42 -22.1(5) 3_565 . . . ?
C42 C41 N5 Zn1 147.7(2) 3_565 . . . ?
C43 C41 N5 Zn1 -143.4(2) 3_565 . . . ?
C41' C42' N5 C41' 93.1(5) 3_565 . . . ?
C41' C42' N5 C43' -23.3(5) 3_565 . . . ?
C41' C42' N5 Zn1 -147.3(2) 3_565 . . . ?
C42' C41' N5 C42' -91.5(5) 3_565 . . . ?
C42' C41' N5 C43' 23.5(5) 3_565 . . . ?
C42' C41' N5 Zn1 147.4(2) 3_565 . . . ?
C41 C43 N5 C41 -88.7(5) 3_565 . . . ?
C41 C43 N5 C42 29.1(4) 3_565 . . . ?
C41 C43 N5 Zn1 145.9(2) 3_565 . . . ?
C41 C42 N5 C41 89.0(5) 3_565 . . . ?
C41 C42 N5 C43 -28.9(4) 3_565 . . . ?
C41 C42 N5 Zn1 -148.2(2) 3_565 . . . ?
C46' C44' N6 C46' 92.6(5) 3_655 . . . ?
C45' C44' N6 C46' 22.0(5) 3_655 . . . ?
C46' C44' N6 C45' -22.0(5) 3_655 . . . ?
C45' C44' N6 C45' -92.5(5) 3_655 . . . ?
C46' C44' N6 Zn2 -146.9(2) 3_655 . . . ?
C45' C44' N6 Zn2 142.5(2) 3_655 . . . ?
C45 C46 N6 C45 91.1(5) 3_655 . . . ?
C45 C46 N6 C44 -23.5(5) 3_655 . . . ?
C45 C46 N6 Zn2 -143.2(2) 3_655 . . . ?
C46 C45 N6 C46 -89.4(5) 3_655 . . . ?
C46 C45 N6 C44 27.3(4) 3_655 . . . ?
C46 C45 N6 Zn2 145.2(2) 3_655 . . . ?
C44' C46' N6 C44' -89.2(5) 3_655 . . . ?
C44' C46' N6 C45' 28.1(4) 3_655 . . . ?
C44' C46' N6 Zn2 148.6(2) 3_655 . . . ?
C44' C45' N6 C44' 89.5(5) 3_655 . . . ?
C44' C45' N6 C46' -28.0(4) 3_655 . . . ?
C44' C45' N6 Zn2 -146.1(2) 3_655 . . . ?
C6 C1 O1 Zn1 -4.8(3) . . . . ?
C2 C1 O1 Zn1 175.98(15) . . . . ?
C15 C20 O2 Zn1 6.1(3) . . . . ?
C19 C20 O2 Zn1 -174.36(15) . . . . ?
C26 C21 O3 Zn2 -8.7(3) . . . . ?
C22 C21 O3 Zn2 172.38(15) . . . . ?
C35 C40 O4 Zn2 4.0(3) . . . . ?
C39 C40 O4 Zn2 -176.56(15) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_1-313K
_database_code_depnum_ccdc_archive 'CCDC 2032950'
loop_
_audit_author_name
_audit_author_address
'LePing Miao'
;Southeast University
China
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 N6 O4 Zn2'
_chemical_formula_weight         1320.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   25.6749(7)
_cell_length_b                   11.9727(2)
_cell_length_c                   24.5587(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.535(2)
_cell_angle_gamma                90
_cell_volume                     7546.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    313(2)
_cell_measurement_reflns_used    74199
_cell_measurement_theta_min      2.484
_cell_measurement_theta_max      30.724

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             2824.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      313(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74199
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23492
_reflns_number_gt                12273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+2.4662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18862
_refine_ls_number_parameters     991
_refine_ls_number_restraints     1218
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
C1 C 0.59166(9) 0.21931(18) 0.89017(9) 0.0490(5) Uani 1 1 d . U . . .
C2 C 0.62190(10) 0.2426(2) 0.84296(10) 0.0589(6) Uani 1 1 d . U . . .
C3 C 0.67318(11) 0.2127(3) 0.84407(11) 0.0734(8) Uani 1 1 d . U . . .
H3 H 0.6924 0.2297 0.8136 0.088 Uiso 1 1 calc R U . . .
C4 C 0.69933(11) 0.1583(3) 0.88746(12) 0.0730(8) Uani 1 1 d . U . . .
C5 C 0.67070(10) 0.1360(2) 0.93207(11) 0.0642(7) Uani 1 1 d . U . . .
H5 H 0.6868 0.1003 0.9616 0.077 Uiso 1 1 calc R U . . .
C6 C 0.61758(9) 0.16477(19) 0.93522(9) 0.0508(5) Uani 1 1 d . U . . .
C7 C 0.59255(9) 0.13232(18) 0.98419(9) 0.0491(5) Uani 1 1 d . U . . .
H7 H 0.6133 0.0966 1.0105 0.059 Uiso 1 1 calc R U . . .
C8 C 0.52305(9) 0.11003(16) 1.04505(8) 0.0429(5) Uani 1 1 d . U . . .
C9 C 0.55163(10) 0.06699(19) 1.08940(9) 0.0530(5) Uani 1 1 d . U . . .
H9 H 0.5876 0.0596 1.0874 0.064 Uiso 1 1 calc R U . . .
C10 C 0.52713(11) 0.0355(2) 1.13590(10) 0.0613(6) Uani 1 1 d . U . . .
H10 H 0.5465 0.0058 1.1650 0.074 Uiso 1 1 calc R U . . .
C11 C 0.47406(11) 0.0474(2) 1.13986(10) 0.0629(6) Uani 1 1 d . U . . .
H11 H 0.4578 0.0271 1.1718 0.075 Uiso 1 1 calc R U . . .
C12 C 0.44494(10) 0.0894(2) 1.09666(9) 0.0555(6) Uani 1 1 d . U . . .
H12 H 0.4091 0.0978 1.0997 0.067 Uiso 1 1 calc R U . . .
C13 C 0.46856(9) 0.11938(17) 1.04868(8) 0.0435(5) Uani 1 1 d . U . . .
C14 C 0.39220(9) 0.14918(18) 0.99417(9) 0.0496(5) Uani 1 1 d . U . . .
H14 H 0.3742 0.1157 1.0222 0.060 Uiso 1 1 calc R U . . .
C15 C 0.36182(9) 0.18317(19) 0.94741(9) 0.0513(5) Uani 1 1 d . U . . .
C16 C 0.30745(10) 0.1632(2) 0.94984(11) 0.0650(7) Uani 1 1 d . U . . .
H16 H 0.2943 0.1306 0.9810 0.078 Uiso 1 1 calc R U . . .
C17 C 0.27385(10) 0.1904(3) 0.90795(12) 0.0707(7) Uani 1 1 d . U . . .
C18 C 0.29576(10) 0.2378(2) 0.86144(11) 0.0657(7) Uani 1 1 d . U . . .
H18 H 0.2732 0.2566 0.8327 0.079 Uiso 1 1 calc R U . . .
C19 C 0.34770(10) 0.25840(19) 0.85515(10) 0.0554(6) Uani 1 1 d . U . . .
C20 C 0.38314(9) 0.23058(18) 0.89968(9) 0.0490(5) Uani 1 1 d . U . . .
C21 C 0.89532(9) 0.23512(18) 0.60488(9) 0.0495(5) Uani 1 1 d . U . . .
C22 C 0.86390(10) 0.2651(2) 0.65018(10) 0.0559(6) Uani 1 1 d . U . . .
C23 C 0.81123(11) 0.2498(2) 0.64538(11) 0.0692(7) Uani 1 1 d . U . . .
H23 H 0.7913 0.2706 0.6748 0.083 Uiso 1 1 calc R U . . .
C24 C 0.78455(11) 0.2051(3) 0.59933(11) 0.0707(7) Uani 1 1 d . U . . .
C25 C 0.81432(10) 0.1760(2) 0.55672(11) 0.0647(7) Uani 1 1 d . U . . .
H25 H 0.7981 0.1454 0.5259 0.078 Uiso 1 1 calc R U . . .
C26 C 0.86898(9) 0.1903(2) 0.55743(9) 0.0520(5) Uani 1 1 d . U . . .
C27 C 0.89500(9) 0.15386(18) 0.50977(9) 0.0494(5) Uani 1 1 d . U . . .
H27 H 0.8743 0.1224 0.4822 0.059 Uiso 1 1 calc R U . . .
C28 C 0.96679(9) 0.11873(17) 0.45346(8) 0.0433(5) Uani 1 1 d . U . . .
C29 C 0.93910(10) 0.0869(2) 0.40637(9) 0.0540(6) Uani 1 1 d . U . . .
H29 H 0.9030 0.0937 0.4048 0.065 Uiso 1 1 calc R U . . .
C30 C 0.96465(11) 0.0456(2) 0.36228(9) 0.0607(6) Uani 1 1 d . U . . .
H30 H 0.9457 0.0237 0.3313 0.073 Uiso 1 1 calc R U . . .
C31 C 1.01817(11) 0.0362(2) 0.36356(10) 0.0630(7) Uani 1 1 d . U . . .
H31 H 1.0352 0.0076 0.3336 0.076 Uiso 1 1 calc R U . . .
C32 C 1.04645(10) 0.0692(2) 0.40923(9) 0.0553(6) Uani 1 1 d . U . . .
H32 H 1.0826 0.0639 0.4097 0.066 Uiso 1 1 calc R U . . .
C33 C 1.02164(9) 0.11018(16) 0.45459(8) 0.0429(5) Uani 1 1 d . U . . .
C34 C 1.09596(9) 0.12781(18) 0.51341(9) 0.0489(5) Uani 1 1 d . U . . .
H34 H 1.1139 0.0888 0.4870 0.059 Uiso 1 1 calc R U . . .
C35 C 1.12538(9) 0.15978(19) 0.56146(9) 0.0517(5) Uani 1 1 d . U . . .
C36 C 1.17828(10) 0.1266(2) 0.56297(11) 0.0681(7) Uani 1 1 d . U . . .
H36 H 1.1913 0.0881 0.5334 0.082 Uiso 1 1 calc R U . . .
C37 C 1.21096(11) 0.1492(3) 0.60634(13) 0.0781(8) Uani 1 1 d . U . . .
C38 C 1.18963(11) 0.2086(2) 0.64967(11) 0.0712(8) Uani 1 1 d . U . . .
H38 H 1.2118 0.2266 0.6790 0.085 Uiso 1 1 calc R U . . .
C39 C 1.13868(10) 0.2421(2) 0.65219(10) 0.0566(6) Uani 1 1 d . U . . .
C40 C 1.10424(9) 0.21770(18) 0.60626(9) 0.0484(5) Uani 1 1 d . U . . .
C41 C 0.4465(2) 0.4443(6) 0.9918(5) 0.104(4) Uani 0.512(10) 1 d . U P A 1
H41A H 0.4296 0.3978 1.0178 0.125 Uiso 0.512(10) 1 d R U P A 1
H41B H 0.4262 0.4456 0.9584 0.125 Uiso 0.512(10) 1 d R U P A 1
C42 C 0.5280(4) 0.4026(5) 1.0312(3) 0.097(4) Uani 0.512(10) 1 d . U P A 1
H42A H 0.5620 0.3733 1.0246 0.117 Uiso 0.512(10) 1 d R U P A 1
H42B H 0.5113 0.3573 1.0579 0.117 Uiso 0.512(10) 1 d R U P A 1
C43 C 0.5220(5) 0.4730(5) 0.9424(3) 0.110(5) Uani 0.512(10) 1 d . U P A 1
H43A H 0.5562 0.4457 0.9348 0.132 Uiso 0.512(10) 1 d R U P A 1
H43B H 0.5011 0.4740 0.9094 0.132 Uiso 0.512(10) 1 d R U P A 1
C44 C 1.0497(2) 0.4315(5) 0.5055(5) 0.099(4) Uani 0.502(8) 1 d . U P B 1
H44A H 1.0632 0.3798 0.4796 0.119 Uiso 0.502(8) 1 d R U P B 1
H44B H 1.0713 0.4307 0.5380 0.119 Uiso 0.502(8) 1 d R U P B 1
C45 C 0.9636(4) 0.4091(5) 0.4705(3) 0.092(3) Uani 0.502(8) 1 d . U P B 1
H45A H 0.9291 0.3874 0.4802 0.111 Uiso 0.502(8) 1 d R U P B 1
H45B H 0.9758 0.3602 0.4426 0.111 Uiso 0.502(8) 1 d R U P B 1
C46 C 0.9779(4) 0.4788(4) 0.5587(3) 0.082(3) Uani 0.502(8) 1 d . U P B 1
H46A H 0.9431 0.4565 0.5671 0.098 Uiso 0.502(8) 1 d R U P B 1
H46B H 0.9993 0.4781 0.5914 0.098 Uiso 0.502(8) 1 d R U P B 1
C47 C 0.59576(11) 0.2972(2) 0.79250(10) 0.0667(7) Uani 1 1 d . U . . .
C48 C 0.75727(13) 0.1264(3) 0.88352(14) 0.0998(11) Uani 1 1 d D U . . .
C49 C 0.21494(12) 0.1706(3) 0.90859(14) 0.0956(10) Uani 1 1 d D U . . .
C50 C 0.36870(11) 0.3037(2) 0.80149(10) 0.0663(7) Uani 1 1 d . U . . .
C51 C 0.88987(11) 0.3091(3) 0.70326(10) 0.0662(7) Uani 1 1 d . U . . .
C52 C 0.72526(12) 0.1903(3) 0.60086(14) 0.0957(10) Uani 1 1 d D U . . .
C53 C 1.26851(14) 0.1143(4) 0.60937(15) 0.1116(13) Uani 1 1 d D U . . .
C54 C 1.11736(11) 0.3004(2) 0.70254(10) 0.0664(7) Uani 1 1 d . U . . .
C55 C 0.55383(16) 0.2186(3) 0.76950(12) 0.0978(11) Uani 1 1 d . U . . .
H55A H 0.5276 0.2075 0.7961 0.147 Uiso 1 1 calc R U . . .
H55B H 0.5693 0.1481 0.7607 0.147 Uiso 1 1 calc R U . . .
H55C H 0.5382 0.2508 0.7372 0.147 Uiso 1 1 calc R U . . .
C56 C 0.63481(14) 0.3198(4) 0.74779(12) 0.1083(13) Uani 1 1 d . U . . .
H56A H 0.6172 0.3549 0.7173 0.163 Uiso 1 1 calc R U . . .
H56B H 0.6498 0.2506 0.7363 0.163 Uiso 1 1 calc R U . . .
H56C H 0.6618 0.3682 0.7617 0.163 Uiso 1 1 calc R U . . .
C57 C 0.57150(12) 0.4092(2) 0.80661(12) 0.0774(8) Uani 1 1 d . U . . .
H57A H 0.5972 0.4556 0.8244 0.116 Uiso 1 1 calc R U . . .
H57B H 0.5430 0.3974 0.8305 0.116 Uiso 1 1 calc R U . . .
H57C H 0.5589 0.4450 0.7739 0.116 Uiso 1 1 calc R U . . .
C58 C 0.7675(3) 0.0702(7) 0.8311(3) 0.133(3) Uani 0.651(7) 1 d D U P C 1
H58A H 0.7523 0.1131 0.8017 0.200 Uiso 0.651(7) 1 calc R U P C 1
H58B H 0.8044 0.0642 0.8266 0.200 Uiso 0.651(7) 1 calc R U P C 1
H58C H 0.7523 -0.0031 0.8312 0.200 Uiso 0.651(7) 1 calc R U P C 1
C59 C 0.7790(3) 0.0673(9) 0.9327(3) 0.154(4) Uani 0.651(7) 1 d D U P C 1
H59A H 0.7708 0.1087 0.9648 0.230 Uiso 0.651(7) 1 calc R U P C 1
H59B H 0.7641 -0.0061 0.9347 0.230 Uiso 0.651(7) 1 calc R U P C 1
H59C H 0.8162 0.0612 0.9301 0.230 Uiso 0.651(7) 1 calc R U P C 1
C60 C 0.7900(2) 0.2415(5) 0.8819(3) 0.119(2) Uani 0.651(7) 1 d D U P C 1
H60A H 0.7851 0.2824 0.9149 0.179 Uiso 0.651(7) 1 calc R U P C 1
H60B H 0.8263 0.2249 0.8783 0.179 Uiso 0.651(7) 1 calc R U P C 1
H60C H 0.7781 0.2856 0.8514 0.179 Uiso 0.651(7) 1 calc R U P C 1
C61 C 0.2029(12) 0.111(2) 0.9624(7) 0.185(11) Uani 0.49(6) 1 d D U P D 1
H61A H 0.2232 0.0443 0.9655 0.278 Uiso 0.49(6) 1 calc R U P D 1
H61B H 0.2115 0.1600 0.9924 0.278 Uiso 0.49(6) 1 calc R U P D 1
H61C H 0.1665 0.0932 0.9629 0.278 Uiso 0.49(6) 1 calc R U P D 1
C62 C 0.2001(11) 0.0883(17) 0.8628(8) 0.175(10) Uani 0.49(6) 1 d D U P D 1
H62A H 0.2202 0.0212 0.8671 0.263 Uiso 0.49(6) 1 calc R U P D 1
H62B H 0.1637 0.0706 0.8645 0.263 Uiso 0.49(6) 1 calc R U P D 1
H62C H 0.2070 0.1216 0.8282 0.263 Uiso 0.49(6) 1 calc R U P D 1
C63 C 0.1835(13) 0.2774(16) 0.9025(11) 0.134(8) Uani 0.49(6) 1 d D U P D 1
H63A H 0.1470 0.2601 0.9031 0.200 Uiso 0.49(6) 1 calc R U P D 1
H63B H 0.1923 0.3272 0.9319 0.200 Uiso 0.49(6) 1 calc R U P D 1
H63C H 0.1911 0.3125 0.8685 0.200 Uiso 0.49(6) 1 calc R U P D 1
C64 C 0.32446(13) 0.3399(3) 0.76195(12) 0.0954(11) Uani 1 1 d . U . . .
H64A H 0.3033 0.2763 0.7524 0.143 Uiso 1 1 calc R U . . .
H64B H 0.3390 0.3708 0.7296 0.143 Uiso 1 1 calc R U . . .
H64C H 0.3034 0.3953 0.7791 0.143 Uiso 1 1 calc R U . . .
C65 C 0.40017(15) 0.2118(3) 0.77413(12) 0.0936(10) Uani 1 1 d . U . . .
H65A H 0.4305 0.1947 0.7963 0.140 Uiso 1 1 calc R U . . .
H65B H 0.4107 0.2370 0.7390 0.140 Uiso 1 1 calc R U . . .
H65C H 0.3790 0.1460 0.7699 0.140 Uiso 1 1 calc R U . . .
C66 C 0.40330(13) 0.4068(3) 0.81085(12) 0.0829(9) Uani 1 1 d . U . . .
H66A H 0.3847 0.4615 0.8313 0.124 Uiso 1 1 calc R U . . .
H66B H 0.4124 0.4379 0.7764 0.124 Uiso 1 1 calc R U . . .
H66C H 0.4344 0.3855 0.8307 0.124 Uiso 1 1 calc R U . . .
C67 C 0.92229(15) 0.2149(3) 0.72885(12) 0.0977(11) Uani 1 1 d . U . . .
H67A H 0.9495 0.1943 0.7047 0.147 Uiso 1 1 calc R U . . .
H67B H 0.9003 0.1514 0.7350 0.147 Uiso 1 1 calc R U . . .
H67C H 0.9374 0.2397 0.7629 0.147 Uiso 1 1 calc R U . . .
C68 C 0.84925(14) 0.3464(4) 0.74414(12) 0.1042(12) Uani 1 1 d . U . . .
H68A H 0.8666 0.3732 0.7767 0.156 Uiso 1 1 calc R U . . .
H68B H 0.8274 0.2842 0.7529 0.156 Uiso 1 1 calc R U . . .
H68C H 0.8283 0.4050 0.7284 0.156 Uiso 1 1 calc R U . . .
C69 C 0.92461(12) 0.4096(2) 0.69305(11) 0.0747(8) Uani 1 1 d . U . . .
H69A H 0.9380 0.4381 0.7272 0.112 Uiso 1 1 calc R U . . .
H69B H 0.9047 0.4667 0.6746 0.112 Uiso 1 1 calc R U . . .
H69C H 0.9531 0.3875 0.6709 0.112 Uiso 1 1 calc R U . . .
C70 C 0.7097(6) 0.1096(11) 0.6455(5) 0.133(4) Uani 0.72(3) 1 d D U P E 1
H70A H 0.7238 0.1350 0.6799 0.200 Uiso 0.72(3) 1 calc R U P E 1
H70B H 0.6724 0.1062 0.6469 0.200 Uiso 0.72(3) 1 calc R U P E 1
H70C H 0.7232 0.0366 0.6378 0.200 Uiso 0.72(3) 1 calc R U P E 1
C71 C 0.7032(5) 0.1508(13) 0.5458(4) 0.132(4) Uani 0.72(3) 1 d D U P E 1
H71A H 0.7131 0.2021 0.5179 0.198 Uiso 0.72(3) 1 calc R U P E 1
H71B H 0.7166 0.0779 0.5379 0.198 Uiso 0.72(3) 1 calc R U P E 1
H71C H 0.6659 0.1475 0.5470 0.198 Uiso 0.72(3) 1 calc R U P E 1
C72 C 0.7006(4) 0.3048(6) 0.6116(4) 0.110(3) Uani 0.72(3) 1 d D U P E 1
H72A H 0.7102 0.3562 0.5836 0.165 Uiso 0.72(3) 1 calc R U P E 1
H72B H 0.6633 0.2975 0.6116 0.165 Uiso 0.72(3) 1 calc R U P E 1
H72C H 0.7127 0.3323 0.6464 0.165 Uiso 0.72(3) 1 calc R U P E 1
C73 C 1.2841(2) 0.0461(7) 0.5607(2) 0.181(4) Uani 0.922(6) 1 d D U P F 1
H73A H 1.2775 0.0881 0.5280 0.272 Uiso 0.922(6) 1 calc R U P F 1
H73B H 1.3206 0.0286 0.5639 0.272 Uiso 0.922(6) 1 calc R U P F 1
H73C H 1.2643 -0.0219 0.5594 0.272 Uiso 0.922(6) 1 calc R U P F 1
C74 C 1.27859(19) 0.0500(5) 0.6620(2) 0.156(2) Uani 0.922(6) 1 d D U P F 1
H74A H 1.2684 0.0947 0.6923 0.233 Uiso 0.922(6) 1 calc R U P F 1
H74B H 1.2587 -0.0180 0.6612 0.233 Uiso 0.922(6) 1 calc R U P F 1
H74C H 1.3150 0.0325 0.6657 0.233 Uiso 0.922(6) 1 calc R U P F 1
C75 C 1.30260(17) 0.2209(5) 0.6124(2) 0.140(2) Uani 0.922(6) 1 d D U P F 1
H75A H 1.2973 0.2639 0.5798 0.210 Uiso 0.922(6) 1 calc R U P F 1
H75B H 1.2930 0.2648 0.6433 0.210 Uiso 0.922(6) 1 calc R U P F 1
H75C H 1.3386 0.2001 0.6161 0.210 Uiso 0.922(6) 1 calc R U P F 1
C76 C 1.16089(14) 0.3277(3) 0.74488(12) 0.0999(11) Uani 1 1 d . U . . .
H76A H 1.1862 0.3756 0.7287 0.150 Uiso 1 1 calc R U . . .
H76B H 1.1775 0.2597 0.7568 0.150 Uiso 1 1 calc R U . . .
H76C H 1.1462 0.3647 0.7755 0.150 Uiso 1 1 calc R U . . .
C77 C 1.07793(16) 0.2233(3) 0.72915(13) 0.1007(12) Uani 1 1 d . U . . .
H77A H 1.0656 0.2578 0.7617 0.151 Uiso 1 1 calc R U . . .
H77B H 1.0943 0.1535 0.7383 0.151 Uiso 1 1 calc R U . . .
H77C H 1.0491 0.2103 0.7042 0.151 Uiso 1 1 calc R U . . .
C78 C 1.09133(12) 0.4111(2) 0.68829(12) 0.0788(8) Uani 1 1 d . U . . .
H78A H 1.1151 0.4571 0.6688 0.118 Uiso 1 1 calc R U . . .
H78B H 1.0817 0.4484 0.7211 0.118 Uiso 1 1 calc R U . . .
H78C H 1.0607 0.3977 0.6659 0.118 Uiso 1 1 calc R U . . .
C41' C 0.4720(5) 0.4070(5) 1.0340(3) 0.102(4) Uani 0.488(10) 1 d . U P A 2
H41C H 0.4362 0.3844 1.0302 0.122 Uiso 0.488(10) 1 d R U P A 2
H41D H 0.4899 0.3583 1.0593 0.122 Uiso 0.488(10) 1 d R U P A 2
C42' C 0.5494(2) 0.4342(6) 0.9862(5) 0.100(4) Uani 0.488(10) 1 d . U P A 2
H42C H 0.5679 0.3830 1.0097 0.120 Uiso 0.488(10) 1 d R U P A 2
H42D H 0.5646 0.4341 0.9509 0.120 Uiso 0.488(10) 1 d R U P A 2
C43' C 0.4683(4) 0.4780(5) 0.9456(3) 0.086(4) Uani 0.488(10) 1 d . U P A 2
H43C H 0.4326 0.4548 0.9424 0.103 Uiso 0.488(10) 1 d R U P A 2
H43D H 0.4834 0.4780 0.9102 0.103 Uiso 0.488(10) 1 d R U P A 2
C44' C 1.0219(4) 0.4015(4) 0.4651(3) 0.084(3) Uani 0.498(8) 1 d . U P B 2
H44C H 1.0563 0.3703 0.4673 0.101 Uiso 0.498(8) 1 d R U P B 2
H44D H 1.0005 0.3578 0.4406 0.101 Uiso 0.498(8) 1 d R U P B 2
C45' C 0.9489(2) 0.4473(6) 0.5171(4) 0.096(4) Uani 0.498(8) 1 d . U P B 2
H45C H 0.9348 0.4462 0.5529 0.115 Uiso 0.498(8) 1 d R U P B 2
H45D H 0.9272 0.4038 0.4928 0.115 Uiso 0.498(8) 1 d R U P B 2
C46' C 1.0344(4) 0.4716(5) 0.5532(3) 0.095(3) Uani 0.498(8) 1 d . U P B 2
H46C H 1.0689 0.4406 0.5546 0.114 Uiso 0.498(8) 1 d R U P B 2
H46D H 1.0210 0.4745 0.5893 0.114 Uiso 0.498(8) 1 d R U P B 2
C58' C 0.7792(6) 0.1457(13) 0.8280(5) 0.143(7) Uani 0.349(7) 1 d D U P C 2
H58D H 0.7554 0.1169 0.8006 0.214 Uiso 0.349(7) 1 calc R U P C 2
H58E H 0.7840 0.2243 0.8224 0.214 Uiso 0.349(7) 1 calc R U P C 2
H58F H 0.8121 0.1081 0.8256 0.214 Uiso 0.349(7) 1 calc R U P C 2
C59' C 0.7560(4) -0.0098(6) 0.8867(5) 0.104(4) Uani 0.349(7) 1 d D U P C 2
H59D H 0.7371 -0.0388 0.8556 0.156 Uiso 0.349(7) 1 calc R U P C 2
H59E H 0.7910 -0.0381 0.8871 0.156 Uiso 0.349(7) 1 calc R U P C 2
H59F H 0.7392 -0.0326 0.9194 0.156 Uiso 0.349(7) 1 calc R U P C 2
C60' C 0.7872(5) 0.1640(15) 0.9331(6) 0.152(7) Uani 0.349(7) 1 d D U P C 2
H60D H 0.7681 0.1457 0.9649 0.227 Uiso 0.349(7) 1 calc R U P C 2
H60E H 0.8204 0.1271 0.9347 0.227 Uiso 0.349(7) 1 calc R U P C 2
H60F H 0.7923 0.2433 0.9315 0.227 Uiso 0.349(7) 1 calc R U P C 2
C61' C 0.1945(10) 0.1235(19) 0.9620(5) 0.124(6) Uani 0.51(6) 1 d D U P D 2
H61D H 0.2049 0.1716 0.9916 0.185 Uiso 0.51(6) 1 calc R U P D 2
H61E H 0.1572 0.1192 0.9597 0.185 Uiso 0.51(6) 1 calc R U P D 2
H61F H 0.2087 0.0502 0.9681 0.185 Uiso 0.51(6) 1 calc R U P D 2
C62' C 0.1989(9) 0.0956(11) 0.8607(5) 0.111(6) Uani 0.51(6) 1 d D U P D 2
H62D H 0.1620 0.0830 0.8609 0.167 Uiso 0.51(6) 1 calc R U P D 2
H62E H 0.2079 0.1312 0.8272 0.167 Uiso 0.51(6) 1 calc R U P D 2
H62F H 0.2169 0.0254 0.8639 0.167 Uiso 0.51(6) 1 calc R U P D 2
C63' C 0.1891(11) 0.2850(12) 0.8994(9) 0.103(4) Uani 0.51(6) 1 d D U P D 2
H63D H 0.1986 0.3339 0.9291 0.154 Uiso 0.51(6) 1 calc R U P D 2
H63E H 0.2007 0.3164 0.8659 0.154 Uiso 0.51(6) 1 calc R U P D 2
H63F H 0.1519 0.2761 0.8976 0.154 Uiso 0.51(6) 1 calc R U P D 2
C70' C 0.7166(12) 0.135(3) 0.6564(8) 0.114(7) Uani 0.28(3) 1 d D U P E 2
H70D H 0.7367 0.0679 0.6592 0.170 Uiso 0.28(3) 1 calc R U P E 2
H70E H 0.7274 0.1858 0.6849 0.170 Uiso 0.28(3) 1 calc R U P E 2
H70F H 0.6803 0.1182 0.6598 0.170 Uiso 0.28(3) 1 calc R U P E 2
C71' C 0.7056(15) 0.104(4) 0.5588(14) 0.190(13) Uani 0.28(3) 1 d D U P E 2
H71D H 0.7263 0.0378 0.5618 0.286 Uiso 0.28(3) 1 calc R U P E 2
H71E H 0.6698 0.0867 0.5654 0.286 Uiso 0.28(3) 1 calc R U P E 2
H71F H 0.7083 0.1350 0.5229 0.286 Uiso 0.28(3) 1 calc R U P E 2
C72' C 0.6932(15) 0.297(2) 0.5972(19) 0.192(13) Uani 0.28(3) 1 d D U P E 2
H72D H 0.7061 0.3497 0.6238 0.289 Uiso 0.28(3) 1 calc R U P E 2
H72E H 0.6958 0.3287 0.5614 0.289 Uiso 0.28(3) 1 calc R U P E 2
H72F H 0.6574 0.2804 0.6040 0.289 Uiso 0.28(3) 1 calc R U P E 2
C73' C 1.2650(16) -0.0141(10) 0.616(2) 0.112(10) Uani 0.078(6) 1 d D U P F 2
H73D H 1.2497 -0.0316 0.6501 0.167 Uiso 0.078(6) 1 calc R U P F 2
H73E H 1.2438 -0.0445 0.5867 0.167 Uiso 0.078(6) 1 calc R U P F 2
H73F H 1.2993 -0.0457 0.6148 0.167 Uiso 0.078(6) 1 calc R U P F 2
C74' C 1.3055(16) 0.157(4) 0.6543(17) 0.163(18) Uani 0.078(6) 1 d D U P F 2
H74D H 1.3086 0.2366 0.6515 0.245 Uiso 0.078(6) 1 calc R U P F 2
H74E H 1.2920 0.1378 0.6891 0.245 Uiso 0.078(6) 1 calc R U P F 2
H74F H 1.3391 0.1232 0.6505 0.245 Uiso 0.078(6) 1 calc R U P F 2
C75' C 1.2931(17) 0.133(4) 0.5540(11) 0.124(14) Uani 0.078(6) 1 d D U P F 2
H75D H 1.2965 0.2117 0.5474 0.186 Uiso 0.078(6) 1 calc R U P F 2
H75E H 1.3270 0.0989 0.5540 0.186 Uiso 0.078(6) 1 calc R U P F 2
H75F H 1.2714 0.1002 0.5259 0.186 Uiso 0.078(6) 1 calc R U P F 2
N1 N 0.54424(7) 0.14736(14) 0.99578(7) 0.0431(4) Uani 1 1 d . U . . .
N2 N 0.44206(7) 0.16007(14) 1.00166(7) 0.0440(4) Uani 1 1 d . U . . .
N3 N 0.94455(7) 0.16019(14) 0.50106(7) 0.0437(4) Uani 1 1 d . U . . .
N4 N 1.04716(7) 0.14753(14) 0.50297(7) 0.0426(4) Uani 1 1 d . U . . .
N5 N 0.49662(7) 0.39953(14) 0.98094(7) 0.0427(4) Uani 1 1 d . U . . .
N6 N 0.99902(7) 0.39948(13) 0.51929(7) 0.0426(4) Uani 1 1 d . U . . .
O1 O 0.54315(6) 0.24614(13) 0.89012(6) 0.0521(4) Uani 1 1 d . U . . .
O2 O 0.43251(6) 0.24819(13) 0.89446(6) 0.0549(4) Uani 1 1 d . U . . .
O3 O 0.94516(6) 0.24775(13) 0.60864(6) 0.0529(4) Uani 1 1 d . U . . .
O4 O 1.05597(6) 0.24736(13) 0.60790(6) 0.0538(4) Uani 1 1 d . U . . .
Zn1 Zn 0.49119(2) 0.23245(2) 0.94591(2) 0.04140(8) Uani 1 1 d . U . . .
Zn2 Zn 0.99870(2) 0.23271(2) 0.55461(2) 0.04168(8) Uani 1 1 d . 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
C1 O1 1.286(3) . ?
C1 C6 1.433(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.364(4) . ?
C2 C47 1.539(3) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(4) . ?
C4 C48 1.541(4) . ?
C5 C6 1.411(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(3) . ?
C7 N1 1.293(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(3) . ?
C8 C13 1.409(3) . ?
C8 N1 1.413(3) . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.411(3) . ?
C14 N2 1.295(3) . ?
C14 C15 1.430(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.419(3) . ?
C15 C20 1.425(3) . ?
C16 C17 1.364(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(4) . ?
C17 C49 1.531(4) . ?
C18 C19 1.369(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.443(3) . ?
C19 C50 1.536(4) . ?
C20 O2 1.295(3) . ?
C21 O3 1.289(3) . ?
C21 C26 1.436(3) . ?
C21 C22 1.437(3) . ?
C22 C23 1.367(4) . ?
C22 C51 1.541(3) . ?
C23 C24 1.412(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(4) . ?
C24 C52 1.534(4) . ?
C25 C26 1.413(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.431(3) . ?
C27 N3 1.298(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(3) . ?
C28 N3 1.405(3) . ?
C28 C33 1.412(3) . ?
C29 C30 1.373(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 N4 1.414(3) . ?
C34 N4 1.294(3) . ?
C34 C35 1.436(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.415(3) . ?
C35 C40 1.420(3) . ?
C36 C37 1.365(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.404(4) . ?
C37 C53 1.535(4) . ?
C38 C39 1.371(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.444(3) . ?
C39 C54 1.533(4) . ?
C40 O4 1.291(3) . ?
C41 N5 1.426(6) . ?
C41 C42 2.032(12) 3_667 ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C42 N5 1.456(6) . ?
C42 C41 2.032(12) 3_667 ?
C42 H42A 0.9599 . ?
C42 H42B 0.9600 . ?
C43 N5 1.458(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 N6 1.406(6) . ?
C44 C46 2.022(11) 3_766 ?
C44 C45 2.029(11) 3_766 ?
C44 H44A 0.9601 . ?
C44 H44B 0.9600 . ?
C45 N6 1.490(6) . ?
C45 C44 2.029(11) 3_766 ?
C45 H45A 0.9602 . ?
C45 H45B 0.9600 . ?
C46 N6 1.471(6) . ?
C46 C44 2.022(11) 3_766 ?
C46 H46A 0.9600 . ?
C46 H46B 0.9599 . ?
C47 C57 1.522(4) . ?
C47 C55 1.526(4) . ?
C47 C56 1.531(4) . ?
C48 C58 1.482(6) . ?
C48 C60' 1.491(9) . ?
C48 C59 1.496(6) . ?
C48 C58' 1.507(8) . ?
C48 C60 1.615(6) . ?
C48 C59' 1.633(7) . ?
C49 C63 1.518(8) . ?
C49 C62' 1.528(8) . ?
C49 C61' 1.532(8) . ?
C49 C63' 1.535(8) . ?
C49 C62 1.536(8) . ?
C49 C61 1.538(8) . ?
C50 C65 1.531(4) . ?
C50 C66 1.535(4) . ?
C50 C64 1.537(4) . ?
C51 C69 1.523(4) . ?
C51 C67 1.527(4) . ?
C51 C68 1.533(4) . ?
C52 C70 1.523(7) . ?
C52 C72' 1.523(9) . ?
C52 C71 1.527(6) . ?
C52 C71' 1.533(9) . ?
C52 C70' 1.536(9) . ?
C52 C72 1.537(6) . ?
C53 C74 1.521(5) . ?
C53 C73 1.510(5) . ?
C53 C73' 1.548(10) . ?
C53 C75' 1.531(10) . ?
C53 C74' 1.523(10) . ?
C53 C75 1.548(5) . ?
C54 C78 1.521(4) . ?
C54 C77 1.529(4) . ?
C54 C76 1.541(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C41' N5 1.467(6) . ?
C41' C42' 2.036(11) 3_667 ?
C41' H41C 0.9599 . ?
C41' H41D 0.9599 . ?
C42' N5 1.419(6) . ?
C42' C41' 2.036(11) 3_667 ?
C42' H42C 0.9601 . ?
C42' H42D 0.9600 . ?
C43' N5 1.460(6) . ?
C43' H43C 0.9600 . ?
C43' H43D 0.9600 . ?
C44' N6 1.468(6) . ?
C44' C45' 2.003(11) 3_766 ?
C44' H44C 0.9600 . ?
C44' H44D 0.9600 . ?
C45' N6 1.407(6) . ?
C45' C44' 2.003(11) 3_766 ?
C45' C46' 2.037(11) 3_766 ?
C45' H45C 0.9600 . ?
C45' H45D 0.9600 . ?
C46' N6 1.492(6) . ?
C46' C45' 2.037(11) 3_766 ?
C46' H46C 0.9602 . ?
C46' H46D 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9600 . ?
C62' H62F 0.9600 . ?
C63' H63D 0.9600 . ?
C63' H63E 0.9600 . ?
C63' H63F 0.9600 . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
C73' H73D 0.9600 . ?
C73' H73E 0.9600 . ?
C73' H73F 0.9600 . ?
C74' H74D 0.9600 . ?
C74' H74E 0.9600 . ?
C74' H74F 0.9600 . ?
C75' H75D 0.9600 . ?
C75' H75E 0.9600 . ?
C75' H75F 0.9600 . ?
N1 Zn1 2.0745(17) . ?
N2 Zn1 2.0758(18) . ?
N3 Zn2 2.0782(17) . ?
N4 Zn2 2.0692(17) . ?
N5 Zn1 2.1805(16) . ?
N6 Zn2 2.1771(16) . ?
O1 Zn1 1.9447(15) . ?
O2 Zn1 1.9493(16) . ?
O3 Zn2 1.9444(16) . ?
O4 Zn2 1.9501(15) . ?

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 C1 C6 123.0(2) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 117.4(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C47 121.8(2) . . ?
C1 C2 C47 119.8(2) . . ?
C2 C3 C4 125.3(2) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C5 C4 C3 116.4(2) . . ?
C5 C4 C48 123.0(3) . . ?
C3 C4 C48 120.7(3) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 115.8(2) . . ?
C5 C6 C1 119.9(2) . . ?
C7 C6 C1 124.2(2) . . ?
N1 C7 C6 127.0(2) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 N1 125.4(2) . . ?
C13 C8 N1 115.79(18) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.4(2) . . ?
C12 C13 N2 124.9(2) . . ?
C8 C13 N2 115.69(19) . . ?
N2 C14 C15 127.0(2) . . ?
N2 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C16 C15 C20 120.1(2) . . ?
C16 C15 C14 115.7(2) . . ?
C20 C15 C14 124.1(2) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 116.8(2) . . ?
C16 C17 C49 124.1(3) . . ?
C18 C17 C49 119.2(2) . . ?
C19 C18 C17 125.2(2) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C50 121.7(2) . . ?
C20 C19 C50 120.2(2) . . ?
O2 C20 C15 123.0(2) . . ?
O2 C20 C19 119.1(2) . . ?
C15 C20 C19 117.8(2) . . ?
O3 C21 C26 123.2(2) . . ?
O3 C21 C22 119.5(2) . . ?
C26 C21 C22 117.4(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C51 121.6(2) . . ?
C21 C22 C51 120.1(2) . . ?
C22 C23 C24 125.3(2) . . ?
C22 C23 H23 117.4 . . ?
C24 C23 H23 117.4 . . ?
C25 C24 C23 116.3(3) . . ?
C25 C24 C52 124.6(3) . . ?
C23 C24 C52 119.0(3) . . ?
C24 C25 C26 122.6(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 116.0(2) . . ?
C25 C26 C21 120.1(2) . . ?
C27 C26 C21 123.9(2) . . ?
N3 C27 C26 126.7(2) . . ?
N3 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C29 C28 N3 125.2(2) . . ?
C29 C28 C33 118.9(2) . . ?
N3 C28 C33 115.89(18) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.3(2) . . ?
C32 C33 N4 125.0(2) . . ?
C28 C33 N4 115.67(18) . . ?
N4 C34 C35 126.8(2) . . ?
N4 C34 H34 116.6 . . ?
C35 C34 H34 116.6 . . ?
C36 C35 C40 120.2(2) . . ?
C36 C35 C34 115.5(2) . . ?
C40 C35 C34 124.3(2) . . ?
C37 C36 C35 122.3(3) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 116.6(3) . . ?
C36 C37 C53 123.7(3) . . ?
C38 C37 C53 119.7(3) . . ?
C39 C38 C37 125.1(2) . . ?
C39 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C54 122.1(2) . . ?
C40 C39 C54 119.8(2) . . ?
O4 C40 C35 123.1(2) . . ?
O4 C40 C39 119.2(2) . . ?
C35 C40 C39 117.7(2) . . ?
N5 C41 C42 89.3(5) . 3_667 ?
N5 C41 H41A 109.5 . . ?
C42 C41 H41A 149.7 3_667 . ?
N5 C41 H41B 108.5 . . ?
C42 C41 H41B 85.4 3_667 . ?
H41A C41 H41B 109.5 . . ?
N5 C42 C41 87.8(4) . 3_667 ?
N5 C42 H42A 109.5 . . ?
C41 C42 H42A 88.9 3_667 . ?
N5 C42 H42B 108.5 . . ?
C41 C42 H42B 148.5 3_667 . ?
H42A C42 H42B 109.5 . . ?
N5 C43 H43A 110.4 . . ?
N5 C43 H43B 107.9 . . ?
H43A C43 H43B 109.5 . . ?
N6 C44 C46 91.5(5) . 3_766 ?
N6 C44 C45 91.3(5) . 3_766 ?
C46 C44 C45 70.7(3) 3_766 3_766 ?
N6 C44 H44A 109.7 . . ?
C46 C44 H44A 87.1 3_766 . ?
C45 C44 H44A 150.0 3_766 . ?
N6 C44 H44B 108.5 . . ?
C46 C44 H44B 146.8 3_766 . ?
C45 C44 H44B 82.3 3_766 . ?
H44A C44 H44B 109.5 . . ?
N6 C45 C44 86.7(4) . 3_766 ?
N6 C45 H45A 109.2 . . ?
C44 C45 H45A 91.1 3_766 . ?
N6 C45 H45B 108.9 . . ?
C44 C45 H45B 147.3 3_766 . ?
H45A C45 H45B 109.5 . . ?
N6 C46 C44 87.5(4) . 3_766 ?
N6 C46 H46A 108.9 . . ?
C44 C46 H46A 90.4 3_766 . ?
N6 C46 H46B 109.4 . . ?
C44 C46 H46B 146.8 3_766 . ?
H46A C46 H46B 109.5 . . ?
C57 C47 C55 109.8(3) . . ?
C57 C47 C56 106.7(3) . . ?
C55 C47 C56 108.2(3) . . ?
C57 C47 C2 111.3(2) . . ?
C55 C47 C2 108.9(2) . . ?
C56 C47 C2 111.9(2) . . ?
C58 C48 C59 114.5(5) . . ?
C60' C48 C58' 119.7(10) . . ?
C58 C48 C4 111.1(4) . . ?
C60' C48 C4 110.5(6) . . ?
C59 C48 C4 114.0(4) . . ?
C58' C48 C4 113.8(7) . . ?
C58 C48 C60 105.2(5) . . ?
C59 C48 C60 103.9(5) . . ?
C4 C48 C60 107.1(3) . . ?
C60' C48 C59' 105.8(8) . . ?
C58' C48 C59' 101.8(6) . . ?
C4 C48 C59' 103.0(4) . . ?
C63 C49 C17 113.1(15) . . ?
C62' C49 C17 109.2(10) . . ?
C62' C49 C61' 110.5(9) . . ?
C17 C49 C61' 115.2(10) . . ?
C62' C49 C63' 107.8(8) . . ?
C17 C49 C63' 106.5(12) . . ?
C61' C49 C63' 107.3(9) . . ?
C63 C49 C62 110.3(10) . . ?
C17 C49 C62 108.5(11) . . ?
C63 C49 C61 110.8(10) . . ?
C17 C49 C61 107.5(12) . . ?
C62 C49 C61 106.4(11) . . ?
C65 C50 C66 109.5(3) . . ?
C65 C50 C19 108.9(2) . . ?
C66 C50 C19 111.7(2) . . ?
C65 C50 C64 108.4(2) . . ?
C66 C50 C64 106.4(3) . . ?
C19 C50 C64 111.8(2) . . ?
C69 C51 C67 109.7(3) . . ?
C69 C51 C68 106.8(3) . . ?
C67 C51 C68 108.6(3) . . ?
C69 C51 C22 111.9(2) . . ?
C67 C51 C22 108.3(2) . . ?
C68 C51 C22 111.5(2) . . ?
C70 C52 C71 110.0(6) . . ?
C72' C52 C71' 110.8(12) . . ?
C70 C52 C24 111.8(7) . . ?
C72' C52 C24 115.9(16) . . ?
C71 C52 C24 111.1(6) . . ?
C71' C52 C24 111.7(15) . . ?
C72' C52 C70' 108.7(12) . . ?
C71' C52 C70' 105.0(11) . . ?
C24 C52 C70' 103.8(11) . . ?
C70 C52 C72 109.0(6) . . ?
C71 C52 C72 106.5(5) . . ?
C24 C52 C72 108.4(5) . . ?
C74 C53 C73 110.8(4) . . ?
C73' C53 C75' 105.3(12) . . ?
C74 C53 C37 108.7(3) . . ?
C73 C53 C37 112.6(3) . . ?
C73' C53 C37 102.5(15) . . ?
C75' C53 C37 109.7(16) . . ?
C73' C53 C74' 107.2(13) . . ?
C75' C53 C74' 109.3(14) . . ?
C37 C53 C74' 121.6(18) . . ?
C74 C53 C75 107.0(3) . . ?
C73 C53 C75 108.8(5) . . ?
C37 C53 C75 108.7(3) . . ?
C78 C54 C77 109.4(3) . . ?
C78 C54 C39 112.0(2) . . ?
C77 C54 C39 109.0(2) . . ?
C78 C54 C76 106.1(2) . . ?
C77 C54 C76 108.4(3) . . ?
C39 C54 C76 111.9(2) . . ?
C47 C55 H55A 109.5 . . ?
C47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 H56A 109.5 . . ?
C47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C61 H61A 109.5 . . ?
C49 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C49 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 H62A 109.5 . . ?
C49 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C49 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 H63A 109.5 . . ?
C49 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C49 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C64 H64A 109.5 . . ?
C50 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C50 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C65 H65A 109.5 . . ?
C50 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C50 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 H66A 109.5 . . ?
C50 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C50 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C68 H68A 109.5 . . ?
C51 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C51 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C51 C69 H69A 109.5 . . ?
C51 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C51 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C70 H70A 109.5 . . ?
C52 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C52 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C71 H71A 109.5 . . ?
C52 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C52 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C52 C72 H72A 109.5 . . ?
C52 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C52 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C74 H74A 109.5 . . ?
C53 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C53 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C75 H75A 109.5 . . ?
C53 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C53 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C54 C76 H76A 109.5 . . ?
C54 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C54 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C54 C77 H77A 109.5 . . ?
C54 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C54 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C54 C78 H78A 109.5 . . ?
C54 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C54 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C41' C42' 87.7(5) . 3_667 ?
N5 C41' H41C 109.3 . . ?
C42' C41' H41C 89.3 3_667 . ?
N5 C41' H41D 109.0 . . ?
C42' C41' H41D 147.8 3_667 . ?
H41C C41' H41D 109.5 . . ?
N5 C42' C41' 90.1(5) . 3_667 ?
N5 C42' H42C 108.9 . . ?
C41' C42' H42C 150.3 3_667 . ?
N5 C42' H42D 109.3 . . ?
C41' C42' H42D 84.0 3_667 . ?
H42C C42' H42D 109.5 . . ?
N5 C43' H43C 108.8 . . ?
N5 C43' H43D 109.4 . . ?
H43C C43' H43D 109.5 . . ?
N6 C44' C45' 88.5(4) . 3_766 ?
N6 C44' H44C 109.5 . . ?
C45' C44' H44C 90.0 3_766 . ?
N6 C44' H44D 108.9 . . ?
C45' C44' H44D 146.5 3_766 . ?
H44C C44' H44D 109.5 . . ?
N6 C45' C44' 91.3(5) . 3_766 ?
N6 C45' C46' 90.8(5) . 3_766 ?
C44' C45' C46' 70.6(3) 3_766 3_766 ?
N6 C45' H45C 109.2 . . ?
C44' C45' H45C 87.8 3_766 . ?
C46' C45' H45C 151.2 3_766 . ?
N6 C45' H45D 108.5 . . ?
C44' C45' H45D 146.5 3_766 . ?
C46' C45' H45D 82.1 3_766 . ?
H45C C45' H45D 109.5 . . ?
N6 C46' C45' 86.6(4) . 3_766 ?
N6 C46' H46C 110.1 . . ?
C45' C46' H46C 90.0 3_766 . ?
N6 C46' H46D 108.0 . . ?
C45' C46' H46D 148.7 3_766 . ?
H46C C46' H46D 109.5 . . ?
C48 C58' H58D 109.5 . . ?
C48 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C48 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C48 C59' H59D 109.5 . . ?
C48 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C48 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C48 C60' H60D 109.5 . . ?
C48 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C48 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C49 C61' H61D 109.5 . . ?
C49 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C49 C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C49 C62' H62D 109.5 . . ?
C49 C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C49 C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C49 C63' H63D 109.5 . . ?
C49 C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C49 C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C52 C70' H70D 109.4 . . ?
C52 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C52 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C52 C71' H71D 109.5 . . ?
C52 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C52 C71' H71F 109.4 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C52 C72' H72D 109.4 . . ?
C52 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C52 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C53 C73' H73D 109.5 . . ?
C53 C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C53 C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C53 C74' H74D 109.5 . . ?
C53 C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C53 C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C53 C75' H75D 109.5 . . ?
C53 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C53 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C7 N1 C8 122.57(18) . . ?
C7 N1 Zn1 123.87(15) . . ?
C8 N1 Zn1 113.52(13) . . ?
C14 N2 C13 122.32(19) . . ?
C14 N2 Zn1 124.34(15) . . ?
C13 N2 Zn1 113.31(14) . . ?
C27 N3 C28 122.58(18) . . ?
C27 N3 Zn2 124.20(15) . . ?
C28 N3 Zn2 113.21(14) . . ?
C34 N4 C33 122.23(19) . . ?
C34 N4 Zn2 124.29(15) . . ?
C33 N4 Zn2 113.47(14) . . ?
C41 N5 C42 108.2(6) . . ?
C41 N5 C43 108.4(6) . . ?
C42 N5 C43 106.8(6) . . ?
C42' N5 C43' 108.9(6) . . ?
C42' N5 C41' 109.6(6) . . ?
C43' N5 C41' 105.6(6) . . ?
C42' N5 Zn1 110.8(3) . . ?
C41 N5 Zn1 111.7(2) . . ?
C42 N5 Zn1 112.7(2) . . ?
C43 N5 Zn1 108.8(2) . . ?
C43' N5 Zn1 109.3(2) . . ?
C41' N5 Zn1 112.5(2) . . ?
C45' N6 C44' 110.2(5) . . ?
C44 N6 C46 110.0(5) . . ?
C44 N6 C45 109.5(6) . . ?
C46 N6 C45 104.6(5) . . ?
C45' N6 C46' 109.1(6) . . ?
C44' N6 C46' 104.1(5) . . ?
C44 N6 Zn2 111.0(2) . . ?
C45' N6 Zn2 112.0(3) . . ?
C44' N6 Zn2 112.5(2) . . ?
C46 N6 Zn2 108.9(2) . . ?
C45 N6 Zn2 112.5(2) . . ?
C46' N6 Zn2 108.5(2) . . ?
C1 O1 Zn1 131.36(14) . . ?
C20 O2 Zn1 131.43(15) . . ?
C21 O3 Zn2 131.20(14) . . ?
C40 O4 Zn2 131.42(14) . . ?
O1 Zn1 O2 93.90(7) . . ?
O1 Zn1 N1 90.30(7) . . ?
O2 Zn1 N1 156.06(7) . . ?
O1 Zn1 N2 160.11(7) . . ?
O2 Zn1 N2 89.73(7) . . ?
N1 Zn1 N2 78.85(7) . . ?
O1 Zn1 N5 99.37(7) . . ?
O2 Zn1 N5 101.96(7) . . ?
N1 Zn1 N5 100.58(7) . . ?
N2 Zn1 N5 98.99(7) . . ?
O3 Zn2 O4 93.89(7) . . ?
O3 Zn2 N4 155.74(7) . . ?
O4 Zn2 N4 90.04(7) . . ?
O3 Zn2 N3 89.85(7) . . ?
O4 Zn2 N3 160.39(7) . . ?
N4 Zn2 N3 79.00(7) . . ?
O3 Zn2 N6 101.38(7) . . ?
O4 Zn2 N6 100.02(7) . . ?
N4 Zn2 N6 101.48(7) . . ?
N3 Zn2 N6 98.08(7) . . ?

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
O1 C1 C2 C3 -179.7(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
O1 C1 C2 C47 -1.2(4) . . . . ?
C6 C1 C2 C47 177.8(2) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C47 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 C3 C4 C48 178.7(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C48 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
O1 C1 C6 C5 178.9(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
O1 C1 C6 C7 1.3(4) . . . . ?
C2 C1 C6 C7 -177.6(2) . . . . ?
C5 C6 C7 N1 -178.4(2) . . . . ?
C1 C6 C7 N1 -0.8(4) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N1 C8 C9 C10 178.5(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 -2.1(3) . . . . ?
C11 C12 C13 N2 178.1(2) . . . . ?
C9 C8 C13 C12 2.2(3) . . . . ?
N1 C8 C13 C12 -177.03(19) . . . . ?
C9 C8 C13 N2 -177.97(19) . . . . ?
N1 C8 C13 N2 2.8(3) . . . . ?
N2 C14 C15 C16 -179.0(2) . . . . ?
N2 C14 C15 C20 3.3(4) . . . . ?
C20 C15 C16 C17 -1.5(4) . . . . ?
C14 C15 C16 C17 -179.3(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C15 C16 C17 C49 -180.0(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C49 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C17 C18 C19 C50 176.1(3) . . . . ?
C16 C15 C20 O2 -178.2(2) . . . . ?
C14 C15 C20 O2 -0.6(4) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C14 C15 C20 C19 178.5(2) . . . . ?
C18 C19 C20 O2 179.2(2) . . . . ?
C50 C19 C20 O2 2.5(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C50 C19 C20 C15 -176.6(2) . . . . ?
O3 C21 C22 C23 -179.4(2) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
O3 C21 C22 C51 -1.5(3) . . . . ?
C26 C21 C22 C51 177.5(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C51 C22 C23 C24 -176.9(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C22 C23 C24 C52 178.3(3) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C52 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C27 179.0(3) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
O3 C21 C26 C25 178.3(2) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
O3 C21 C26 C27 0.7(4) . . . . ?
C22 C21 C26 C27 -178.2(2) . . . . ?
C25 C26 C27 N3 178.9(2) . . . . ?
C21 C26 C27 N3 -3.4(4) . . . . ?
N3 C28 C29 C30 -178.9(2) . . . . ?
C33 C28 C29 C30 1.4(3) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
C31 C32 C33 N4 -179.1(2) . . . . ?
C29 C28 C33 C32 -0.8(3) . . . . ?
N3 C28 C33 C32 179.53(19) . . . . ?
C29 C28 C33 N4 177.92(18) . . . . ?
N3 C28 C33 N4 -1.7(3) . . . . ?
N4 C34 C35 C36 179.3(2) . . . . ?
N4 C34 C35 C40 1.2(4) . . . . ?
C40 C35 C36 C37 -0.7(4) . . . . ?
C34 C35 C36 C37 -178.8(3) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C36 C37 C53 179.9(3) . . . . ?
C36 C37 C38 C39 2.0(5) . . . . ?
C53 C37 C38 C39 -178.5(3) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C37 C38 C39 C54 176.0(3) . . . . ?
C36 C35 C40 O4 -178.0(2) . . . . ?
C34 C35 C40 O4 0.0(4) . . . . ?
C36 C35 C40 C39 0.8(3) . . . . ?
C34 C35 C40 C39 178.8(2) . . . . ?
C38 C39 C40 O4 179.3(2) . . . . ?
C54 C39 C40 O4 1.3(3) . . . . ?
C38 C39 C40 C35 0.4(3) . . . . ?
C54 C39 C40 C35 -177.6(2) . . . . ?
C3 C2 C47 C57 -123.4(3) . . . . ?
C1 C2 C47 C57 58.2(3) . . . . ?
C3 C2 C47 C55 115.5(3) . . . . ?
C1 C2 C47 C55 -63.0(3) . . . . ?
C3 C2 C47 C56 -4.1(4) . . . . ?
C1 C2 C47 C56 177.4(3) . . . . ?
C5 C4 C48 C58 132.1(5) . . . . ?
C3 C4 C48 C58 -47.7(6) . . . . ?
C5 C4 C48 C60' -49.4(9) . . . . ?
C3 C4 C48 C60' 130.8(9) . . . . ?
C5 C4 C48 C59 0.8(7) . . . . ?
C3 C4 C48 C59 -178.9(6) . . . . ?
C5 C4 C48 C58' 172.5(8) . . . . ?
C3 C4 C48 C58' -7.3(9) . . . . ?
C5 C4 C48 C60 -113.6(4) . . . . ?
C3 C4 C48 C60 66.7(5) . . . . ?
C5 C4 C48 C59' 63.2(6) . . . . ?
C3 C4 C48 C59' -116.6(5) . . . . ?
C16 C17 C49 C63 119.9(12) . . . . ?
C18 C17 C49 C63 -61.1(12) . . . . ?
C16 C17 C49 C62' -121.5(7) . . . . ?
C18 C17 C49 C62' 57.5(7) . . . . ?
C16 C17 C49 C61' 3.6(11) . . . . ?
C18 C17 C49 C61' -177.4(11) . . . . ?
C16 C17 C49 C63' 122.4(9) . . . . ?
C18 C17 C49 C63' -58.6(9) . . . . ?
C16 C17 C49 C62 -117.4(10) . . . . ?
C18 C17 C49 C62 61.6(10) . . . . ?
C16 C17 C49 C61 -2.7(13) . . . . ?
C18 C17 C49 C61 176.3(12) . . . . ?
C18 C19 C50 C65 -110.1(3) . . . . ?
C20 C19 C50 C65 66.5(3) . . . . ?
C18 C19 C50 C66 128.8(3) . . . . ?
C20 C19 C50 C66 -54.6(3) . . . . ?
C18 C19 C50 C64 9.7(4) . . . . ?
C20 C19 C50 C64 -173.7(2) . . . . ?
C23 C22 C51 C69 -127.3(3) . . . . ?
C21 C22 C51 C69 55.0(3) . . . . ?
C23 C22 C51 C67 111.8(3) . . . . ?
C21 C22 C51 C67 -66.0(3) . . . . ?
C23 C22 C51 C68 -7.7(4) . . . . ?
C21 C22 C51 C68 174.6(3) . . . . ?
C25 C24 C52 C70 116.8(7) . . . . ?
C23 C24 C52 C70 -61.7(8) . . . . ?
C25 C24 C52 C72' -109(2) . . . . ?
C23 C24 C52 C72' 73(2) . . . . ?
C25 C24 C52 C71 -6.5(8) . . . . ?
C23 C24 C52 C71 175.0(7) . . . . ?
C25 C24 C52 C71' 20(2) . . . . ?
C23 C24 C52 C71' -159(2) . . . . ?
C25 C24 C52 C70' 132.2(15) . . . . ?
C23 C24 C52 C70' -46.3(16) . . . . ?
C25 C24 C52 C72 -123.1(5) . . . . ?
C23 C24 C52 C72 58.4(6) . . . . ?
C36 C37 C53 C74 -126.8(4) . . . . ?
C38 C37 C53 C74 53.8(5) . . . . ?
C36 C37 C53 C73 -3.6(6) . . . . ?
C38 C37 C53 C73 177.0(5) . . . . ?
C36 C37 C53 C73' -70(2) . . . . ?
C38 C37 C53 C73' 110(2) . . . . ?
C36 C37 C53 C75' 41(2) . . . . ?
C38 C37 C53 C75' -138(2) . . . . ?
C36 C37 C53 C74' 170(3) . . . . ?
C38 C37 C53 C74' -9(3) . . . . ?
C36 C37 C53 C75 117.0(4) . . . . ?
C38 C37 C53 C75 -62.4(5) . . . . ?
C38 C39 C54 C78 125.8(3) . . . . ?
C40 C39 C54 C78 -56.3(3) . . . . ?
C38 C39 C54 C77 -113.0(3) . . . . ?
C40 C39 C54 C77 64.9(3) . . . . ?
C38 C39 C54 C76 6.9(4) . . . . ?
C40 C39 C54 C76 -175.3(2) . . . . ?
C6 C7 N1 C8 178.7(2) . . . . ?
C6 C7 N1 Zn1 -3.5(3) . . . . ?
C9 C8 N1 C7 8.9(3) . . . . ?
C13 C8 N1 C7 -171.94(19) . . . . ?
C9 C8 N1 Zn1 -169.13(18) . . . . ?
C13 C8 N1 Zn1 10.1(2) . . . . ?
C15 C14 N2 C13 -177.4(2) . . . . ?
C15 C14 N2 Zn1 0.3(3) . . . . ?
C12 C13 N2 C14 -16.5(3) . . . . ?
C8 C13 N2 C14 163.68(19) . . . . ?
C12 C13 N2 Zn1 165.53(18) . . . . ?
C8 C13 N2 Zn1 -14.3(2) . . . . ?
C26 C27 N3 C28 177.9(2) . . . . ?
C26 C27 N3 Zn2 -2.7(3) . . . . ?
C29 C28 N3 C27 13.2(3) . . . . ?
C33 C28 N3 C27 -167.20(19) . . . . ?
C29 C28 N3 Zn2 -166.32(17) . . . . ?
C33 C28 N3 Zn2 13.3(2) . . . . ?
C35 C34 N4 C33 -178.7(2) . . . . ?
C35 C34 N4 Zn2 0.2(3) . . . . ?
C32 C33 N4 C34 -13.1(3) . . . . ?
C28 C33 N4 C34 168.23(19) . . . . ?
C32 C33 N4 Zn2 167.89(18) . . . . ?
C28 C33 N4 Zn2 -10.8(2) . . . . ?
C41' C42' N5 C43' 22.7(6) 3_667 . . . ?
C41' C42' N5 C41' -92.4(6) 3_667 . . . ?
C41' C42' N5 Zn1 142.9(2) 3_667 . . . ?
C42 C41 N5 C42 92.5(6) 3_667 . . . ?
C42 C41 N5 C43 -22.9(5) 3_667 . . . ?
C42 C41 N5 Zn1 -142.8(2) 3_667 . . . ?
C41 C42 N5 C41 -91.5(6) 3_667 . . . ?
C41 C42 N5 C43 25.0(5) 3_667 . . . ?
C41 C42 N5 Zn1 144.4(2) 3_667 . . . ?
C42' C41' N5 C42' 90.7(6) 3_667 . . . ?
C42' C41' N5 C43' -26.4(5) 3_667 . . . ?
C42' C41' N5 Zn1 -145.6(2) 3_667 . . . ?
C46 C44 N6 C46 -92.1(5) 3_766 . . . ?
C45 C44 N6 C46 -21.5(5) 3_766 . . . ?
C46 C44 N6 C45 22.3(5) 3_766 . . . ?
C45 C44 N6 C45 93.0(5) 3_766 . . . ?
C46 C44 N6 Zn2 147.2(2) 3_766 . . . ?
C45 C44 N6 Zn2 -142.1(2) 3_766 . . . ?
C44' C45' N6 C44' -91.1(5) 3_766 . . . ?
C46' C45' N6 C44' -20.5(5) 3_766 . . . ?
C44' C45' N6 C46' 22.7(5) 3_766 . . . ?
C46' C45' N6 C46' 93.3(5) 3_766 . . . ?
C44' C45' N6 Zn2 142.9(2) 3_766 . . . ?
C46' C45' N6 Zn2 -146.5(2) 3_766 . . . ?
C45' C44' N6 C45' 89.1(6) 3_766 . . . ?
C45' C44' N6 C46' -27.8(5) 3_766 . . . ?
C45' C44' N6 Zn2 -145.1(2) 3_766 . . . ?
C44 C46 N6 C44 89.3(6) 3_766 . . . ?
C44 C46 N6 C45 -28.2(5) 3_766 . . . ?
C44 C46 N6 Zn2 -148.7(2) 3_766 . . . ?
C44 C45 N6 C44 -89.8(5) 3_766 . . . ?
C44 C45 N6 C46 28.1(5) 3_766 . . . ?
C44 C45 N6 Zn2 146.2(2) 3_766 . . . ?
C45' C46' N6 C45' -90.3(5) 3_766 . . . ?
C45' C46' N6 C44' 27.3(5) 3_766 . . . ?
C45' C46' N6 Zn2 147.3(2) 3_766 . . . ?
C6 C1 O1 Zn1 3.1(3) . . . . ?
C2 C1 O1 Zn1 -177.97(16) . . . . ?
C15 C20 O2 Zn1 -5.9(3) . . . . ?
C19 C20 O2 Zn1 174.96(15) . . . . ?
C26 C21 O3 Zn2 8.7(3) . . . . ?
C22 C21 O3 Zn2 -172.34(16) . . . . ?
C35 C40 O4 Zn2 -2.7(3) . . . . ?
C39 C40 O4 Zn2 178.50(15) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.071


