# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1991629'
loop_
_audit_author_name
_audit_author_address
'Jing-Yun Wu'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-02-10 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            'C34 H24 N4.50 O12 Zn2'
_chemical_formula_weight         818.32

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.723(2)
_cell_length_b                   18.8503(19)
_cell_length_c                   15.0119(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.003(4)
_cell_angle_gamma                90
_cell_volume                     6566.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             3324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52414
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.784
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6567
_reflns_number_gt                5131
_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       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0546P)²+79.0131P] 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         6567
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.4675(2) 0.6846(3) 0.3468(4) 0.0270(10) Uani 1 1 d . . . . .
C2 C 0.4199(2) 0.7054(3) 0.2797(4) 0.0297(11) Uani 1 1 d . . . . .
H2 H 0.4109 0.7540 0.2677 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3868(2) 0.6520(3) 0.2317(3) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.3550 0.6650 0.1848 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39781(19) 0.5796(3) 0.2491(3) 0.0235(10) Uani 1 1 d . . . . .
C5 C 0.44668(19) 0.5602(3) 0.3141(3) 0.0225(9) Uani 1 1 d . . . . .
H5 H 0.4561 0.5115 0.3252 0.027 Uiso 1 1 calc R U . . .
C6 C 0.48114(19) 0.6123(3) 0.3621(3) 0.0228(10) Uani 1 1 d . . . . .
C7 C 0.53355(19) 0.6104(3) 0.4324(3) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.56984(19) 0.5560(3) 0.4703(3) 0.0235(10) Uani 1 1 d . . . . .
H8 H 0.5603 0.5081 0.4542 0.028 Uiso 1 1 calc R U . . .
C9 C 0.62077(19) 0.5722(3) 0.5327(3) 0.0226(10) Uani 1 1 d . . . . .
C10 C 0.6313(2) 0.6430(3) 0.5597(3) 0.0290(11) Uani 1 1 d . . . . .
H10 H 0.6642 0.6534 0.6057 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5960(2) 0.6983(3) 0.5225(4) 0.0304(11) Uani 1 1 d . . . . .
H11 H 0.6046 0.7459 0.5413 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5472(2) 0.6817(3) 0.4561(3) 0.0254(10) Uani 1 1 d . . . . .
C13 C 0.3317(2) 0.4029(3) 0.1748(4) 0.0296(11) Uani 1 1 d . . . . .
H13 H 0.3439 0.3549 0.1737 0.035 Uiso 1 1 calc R U . . .
C14 C 0.37247(19) 0.4536(3) 0.2032(3) 0.0294(11) Uani 1 1 d . . . . .
H14 H 0.4119 0.4403 0.2205 0.035 Uiso 1 1 calc R U . . .
C15 C 0.35696(19) 0.5248(3) 0.2072(3) 0.0217(9) Uani 1 1 d . . . . .
C16 C 0.2984(2) 0.5406(3) 0.1745(3) 0.0275(10) Uani 1 1 d . . . . .
H16 H 0.2851 0.5883 0.1716 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2601(2) 0.4852(3) 0.1466(3) 0.0292(11) Uani 1 1 d . . . . .
H17 H 0.2207 0.4967 0.1248 0.035 Uiso 1 1 calc R U . . .
C18 C 0.69033(19) 0.3936(3) 0.5902(3) 0.0244(10) Uani 1 1 d . . . . .
H18 H 0.6794 0.3451 0.5854 0.029 Uiso 1 1 calc R U . . .
C19 C 0.64930(19) 0.4436(3) 0.5588(3) 0.0249(10) Uani 1 1 d . . . . .
H19 H 0.6112 0.4293 0.5318 0.030 Uiso 1 1 calc R U . . .
C20 C 0.66304(19) 0.5157(2) 0.5661(3) 0.0217(9) Uani 1 1 d . . . . .
C21 C 0.7205(2) 0.5320(3) 0.6053(4) 0.0334(12) Uani 1 1 d . . . . .
H21 H 0.7324 0.5801 0.6122 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7598(2) 0.4784(3) 0.6339(4) 0.0339(12) Uani 1 1 d . . . . .
H22 H 0.7986 0.4909 0.6590 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5684(2) 0.1483(3) 0.4503(3) 0.0260(10) Uani 1 1 d . . . . .
C24 C 0.53834(19) 0.2059(3) 0.4067(3) 0.0230(10) Uani 1 1 d . . . . .
C25 C 0.4835(2) 0.2000(3) 0.3526(3) 0.0266(10) Uani 1 1 d . . . . .
H25 H 0.4642 0.2407 0.3236 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4575(2) 0.1339(3) 0.3414(3) 0.0326(12) Uani 1 1 d . . . . .
C27 C 0.4868(2) 0.0754(3) 0.3839(4) 0.0469(16) Uani 1 1 d . . . . .
H27 H 0.4691 0.0300 0.3762 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5419(2) 0.0823(3) 0.4377(4) 0.0450(15) Uani 1 1 d . . . . .
H28 H 0.5615 0.0417 0.4661 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6299(2) 0.1507(3) 0.5047(3) 0.0262(10) Uani 1 1 d . . . . .
C30 C 0.3979(2) 0.1258(3) 0.2807(4) 0.0384(13) Uani 1 1 d . . . . .
C31 C 0.2428(2) 0.2506(3) 0.4049(3) 0.0244(10) Uani 1 1 d . . . . .
C32 C 0.2206(2) 0.2982(3) 0.5425(3) 0.0271(10) Uani 1 1 d . . . . .
H32 H 0.2005 0.3318 0.5714 0.033 Uiso 0.5 1 calc R U P . .
C33 C 0.2133(2) 0.2983(3) 0.4486(3) 0.0270(10) Uani 1 1 d . . . . .
H33 H 0.1877 0.3314 0.4136 0.032 Uiso 0.5 1 calc R U P A 2
C34 C 0.2402(2) 0.2539(3) 0.3037(3) 0.0280(11) Uani 1 1 d . . . . .
N1 N 0.50676(17) 0.7258(2) 0.4050(3) 0.0307(9) Uani 1 1 d . . . . .
H101 H 0.5061 0.7723 0.4089 0.037 Uiso 1 1 calc R U . . .
N2 N 0.27501(16) 0.4170(2) 0.1482(3) 0.0254(9) Uani 1 1 d . . . . .
N3 N 0.74546(15) 0.4097(2) 0.6278(2) 0.0219(8) Uani 1 1 d . . . . .
N4 N 0.56467(18) 0.2766(3) 0.4158(3) 0.0345(10) Uani 1 1 d . . . . .
N5 N 0.1665(4) 0.3437(6) 0.4091(7) 0.041(2) Uani 0.5 1 d . . P B 1
O1 O 0.26691(13) 0.25742(18) 0.0968(2) 0.0253(7) Uani 1 1 d . . . . .
H102 H 0.2890 0.2721 0.0671 0.038 Uiso 1 1 d R U . . .
O2 O 0.37706(15) 0.1813(2) 0.2392(2) 0.0367(9) Uani 1 1 d . . . . .
O3 O 0.37466(19) 0.0664(3) 0.2736(4) 0.0671(16) Uani 1 1 d . . . . .
O4 O 0.67020(14) 0.1464(2) 0.4645(2) 0.0317(8) Uani 1 1 d . . . . .
O5 O 0.63765(14) 0.1537(2) 0.5910(2) 0.0311(8) Uani 1 1 d . . . . .
O6 O 0.5402(2) 0.3244(3) 0.3711(5) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.61124(16) 0.2838(2) 0.4683(3) 0.0434(10) Uani 1 1 d . . . . .
O8 O 0.22276(18) 0.3108(2) 0.2647(2) 0.0375(9) Uani 1 1 d . . . . .
O9 O 0.25688(17) 0.1999(2) 0.2692(2) 0.0364(9) Uani 1 1 d . . . . .
O10 O 0.1652(4) 0.4062(5) 0.4370(7) 0.061(3) Uani 0.5 1 d . . P B 1
O11 O 0.1291(4) 0.3179(6) 0.3509(7) 0.064(3) Uani 0.5 1 d . . P B 1
Zn1 Zn 0.22233(2) 0.33197(3) 0.13482(3) 0.02182(15) Uani 1 1 d . . . . .
Zn2 Zn 0.29993(2) 0.17251(3) 0.16273(3) 0.02218(15) Uani 1 1 d . . . . .
O12 O 0.0279(3) 0.3762(3) 0.3739(4) 0.0791(17) Uani 1 1 d . . . . .
H103 H 0.0508 0.3903 0.3429 0.119 Uiso 1 1 d R U . . .
H104 H -0.0065 0.3874 0.3547 0.119 Uiso 1 1 d R U . . .
O13 O 0.0845(3) 0.4232(3) 0.2198(5) 0.091(2) Uani 1 1 d . . . . .
H105 H 0.1012 0.4024 0.1836 0.136 Uiso 1 1 d R U . . .
H106 H 0.0970 0.4647 0.2316 0.136 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.377(6) . ?
C1 C2 1.403(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.400(6) . ?
C4 C15 1.465(6) . ?
C5 C6 1.380(7) . ?
C6 C7 1.454(6) . ?
C7 C8 1.383(7) . ?
C7 C12 1.410(7) . ?
C8 C9 1.400(6) . ?
C9 C10 1.401(7) . ?
C9 C20 1.477(6) . ?
C10 C11 1.381(7) . ?
C11 C12 1.398(7) . ?
C12 N1 1.375(6) . ?
C13 N2 1.347(6) . ?
C13 C14 1.364(7) . ?
C14 C15 1.397(7) . ?
C15 C16 1.407(6) . ?
C16 C17 1.391(7) . ?
C17 N2 1.332(7) . ?
C18 N3 1.347(6) . ?
C18 C19 1.367(7) . ?
C19 C20 1.396(7) . ?
C20 C21 1.401(6) . ?
C21 C22 1.381(7) . ?
C22 N3 1.337(7) . ?
C23 C24 1.387(7) . ?
C23 C28 1.388(8) . ?
C23 C29 1.517(6) . ?
C24 C25 1.387(6) . ?
C24 N4 1.466(6) . ?
C25 C26 1.386(8) . ?
C26 C27 1.387(8) . ?
C26 C30 1.522(7) . ?
C27 C28 1.392(7) . ?
C29 O4 1.236(6) . ?
C29 O5 1.271(6) . ?
C30 O3 1.242(7) . ?
C30 O2 1.265(7) . ?
C31 C33 1.386(7) . ?
C31 C32 1.390(7) 7_556 ?
C31 C34 1.509(6) . ?
C32 C33 1.385(7) . ?
C32 C31 1.390(7) 7_556 ?
C33 N5 1.429(11) . ?
C34 O9 1.244(7) . ?
C34 O8 1.250(7) . ?
N2 Zn1 2.017(4) . ?
N3 Zn2 2.016(4) 8_556 ?
N4 O6 1.198(6) . ?
N4 O7 1.224(5) . ?
N5 O11 1.210(13) . ?
N5 O10 1.255(13) . ?
O1 Zn1 1.915(3) . ?
O1 Zn2 1.957(3) . ?
O2 Zn2 1.955(3) . ?
O4 Zn2 2.226(3) 2_655 ?
O5 Zn1 1.998(3) 8_556 ?
O8 Zn1 1.988(4) . ?
O9 Zn2 2.131(4) . ?
Zn1 O5 1.998(3) 8_455 ?
Zn2 N3 2.016(4) 8_455 ?
Zn2 O4 2.226(3) 2_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
N1 C1 C2 129.4(5) . . ?
N1 C1 C6 109.8(4) . . ?
C2 C1 C6 120.7(5) . . ?
C3 C2 C1 117.1(5) . . ?
C2 C3 C4 123.2(4) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 C15 119.6(4) . . ?
C3 C4 C15 121.6(4) . . ?
C6 C5 C4 119.5(4) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 133.3(4) . . ?
C1 C6 C7 105.9(4) . . ?
C8 C7 C12 120.8(4) . . ?
C8 C7 C6 133.0(4) . . ?
C12 C7 C6 106.1(4) . . ?
C7 C8 C9 119.4(4) . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 C20 120.0(4) . . ?
C10 C9 C20 121.4(4) . . ?
C11 C10 C9 123.1(4) . . ?
C10 C11 C12 117.5(5) . . ?
N1 C12 C11 129.8(5) . . ?
N1 C12 C7 109.8(4) . . ?
C11 C12 C7 120.4(5) . . ?
N2 C13 C14 123.6(5) . . ?
C13 C14 C15 120.8(4) . . ?
C14 C15 C16 116.0(4) . . ?
C14 C15 C4 122.6(4) . . ?
C16 C15 C4 121.2(4) . . ?
C17 C16 C15 118.8(5) . . ?
N2 C17 C16 124.4(4) . . ?
N3 C18 C19 123.3(5) . . ?
C18 C19 C20 120.4(4) . . ?
C19 C20 C21 115.9(4) . . ?
C19 C20 C9 123.0(4) . . ?
C21 C20 C9 121.1(4) . . ?
C22 C21 C20 120.3(5) . . ?
N3 C22 C21 122.8(4) . . ?
C24 C23 C28 117.6(4) . . ?
C24 C23 C29 124.9(4) . . ?
C28 C23 C29 117.3(4) . . ?
C23 C24 C25 122.8(5) . . ?
C23 C24 N4 120.1(4) . . ?
C25 C24 N4 117.1(4) . . ?
C26 C25 C24 118.9(5) . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 C30 119.9(5) . . ?
C27 C26 C30 120.7(5) . . ?
C26 C27 C28 120.9(5) . . ?
C23 C28 C27 120.5(5) . . ?
O4 C29 O5 122.6(4) . . ?
O4 C29 C23 119.3(4) . . ?
O5 C29 C23 118.1(4) . . ?
O3 C30 O2 125.6(5) . . ?
O3 C30 C26 118.8(5) . . ?
O2 C30 C26 115.5(5) . . ?
C33 C31 C32 118.5(4) . 7_556 ?
C33 C31 C34 122.0(5) . . ?
C32 C31 C34 119.3(5) 7_556 . ?
C33 C32 C31 120.7(5) . 7_556 ?
C32 C33 C31 120.8(5) . . ?
C32 C33 N5 110.2(6) . . ?
C31 C33 N5 128.1(6) . . ?
O9 C34 O8 127.6(4) . . ?
O9 C34 C31 115.8(5) . . ?
O8 C34 C31 116.6(5) . . ?
C12 N1 C1 108.3(4) . . ?
C17 N2 C13 116.2(4) . . ?
C17 N2 Zn1 127.5(3) . . ?
C13 N2 Zn1 115.6(3) . . ?
C22 N3 C18 117.2(4) . . ?
C22 N3 Zn2 125.9(3) . 8_556 ?
C18 N3 Zn2 116.7(3) . 8_556 ?
O6 N4 O7 122.9(5) . . ?
O6 N4 C24 119.0(4) . . ?
O7 N4 C24 118.1(4) . . ?
O11 N5 O10 123.5(11) . . ?
O11 N5 C33 116.7(10) . . ?
O10 N5 C33 119.7(9) . . ?
Zn1 O1 Zn2 129.57(17) . . ?
C30 O2 Zn2 116.2(3) . . ?
C29 O4 Zn2 145.3(3) . 2_655 ?
C29 O5 Zn1 105.3(3) . 8_556 ?
C34 O8 Zn1 124.4(3) . . ?
C34 O9 Zn2 139.0(3) . . ?
O1 Zn1 O8 104.73(15) . . ?
O1 Zn1 O5 125.49(14) . 8_455 ?
O8 Zn1 O5 98.61(15) . 8_455 ?
O1 Zn1 N2 104.11(15) . . ?
O8 Zn1 N2 100.65(16) . . ?
O5 Zn1 N2 119.04(16) 8_455 . ?
O2 Zn2 O1 117.06(15) . . ?
O2 Zn2 N3 133.56(16) . 8_455 ?
O1 Zn2 N3 109.24(14) . 8_455 ?
O2 Zn2 O9 94.30(16) . . ?
O1 Zn2 O9 88.69(15) . . ?
N3 Zn2 O9 90.02(15) 8_455 . ?
O2 Zn2 O4 95.54(15) . 2_655 ?
O1 Zn2 O4 84.99(14) . 2_655 ?
N3 Zn2 O4 84.71(14) 8_455 2_655 ?
O9 Zn2 O4 169.94(14) . 2_655 ?

_refine_diff_density_max         2.455
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1991630'
loop_
_audit_author_name
_audit_author_address
'Jing-Yun Wu'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-02-10 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            'C37 H27.50 N4.50 O10.50 Zn2'
_chemical_formula_weight         833.87

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.717(3)
_cell_length_b                   19.189(3)
_cell_length_c                   15.197(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.906(6)
_cell_angle_gamma                90
_cell_volume                     6931.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.37

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66294
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7117
_reflns_number_gt                4726
_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       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0583P)²+163.3373P] 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         7117
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2313
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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 0.4663(3) 0.6780(4) 0.3497(5) 0.0282(15) Uani 1 1 d . . . . .
C2 C 0.4151(3) 0.6974(4) 0.2868(5) 0.0328(17) Uani 1 1 d . . . . .
H2 H 0.4042 0.7449 0.2779 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3814(3) 0.6452(4) 0.2385(5) 0.0297(16) Uani 1 1 d . . . . .
H3 H 0.3474 0.6578 0.1948 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3953(3) 0.5741(4) 0.2512(5) 0.0282(15) Uani 1 1 d . . . . .
C5 C 0.4462(3) 0.5560(4) 0.3120(5) 0.0280(15) Uani 1 1 d . . . . .
H5 H 0.4567 0.5083 0.3201 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4816(3) 0.6061(4) 0.3609(5) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.5352(3) 0.6046(4) 0.4309(5) 0.0290(16) Uani 1 1 d . . . . .
C8 C 0.5722(3) 0.5508(4) 0.4660(5) 0.0321(16) Uani 1 1 d . . . . .
H8 H 0.5634 0.5042 0.4461 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6225(3) 0.5661(4) 0.5310(5) 0.0283(15) Uani 1 1 d . . . . .
C10 C 0.6337(3) 0.6354(4) 0.5615(6) 0.0357(18) Uani 1 1 d . . . . .
H10 H 0.6675 0.6452 0.6077 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5973(3) 0.6894(4) 0.5268(6) 0.0383(19) Uani 1 1 d . . . . .
H11 H 0.6051 0.7357 0.5488 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5488(3) 0.6734(4) 0.4583(6) 0.0322(16) Uani 1 1 d . . . . .
C13 C 0.3298(3) 0.4005(5) 0.1745(7) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.3422 0.3539 0.1716 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3701(3) 0.4520(5) 0.2022(7) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.4089 0.4405 0.2164 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3538(3) 0.5201(4) 0.2090(5) 0.0288(15) Uani 1 1 d . . . . .
C16 C 0.2958(3) 0.5343(4) 0.1804(6) 0.0377(18) Uani 1 1 d . . . . .
H16 H 0.2825 0.5807 0.1801 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2586(3) 0.4798(4) 0.1529(6) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.2195 0.4899 0.1336 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6915(3) 0.3910(4) 0.5953(5) 0.0290(16) Uani 1 1 d . . . . .
H18 H 0.6803 0.3435 0.5932 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6512(3) 0.4402(4) 0.5639(5) 0.0299(16) Uani 1 1 d . . . . .
H19 H 0.6131 0.4261 0.5405 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6646(3) 0.5111(4) 0.5654(5) 0.0297(16) Uani 1 1 d . . . . .
C21 C 0.7222(3) 0.5261(4) 0.5993(7) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.7347 0.5730 0.6015 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7611(3) 0.4732(4) 0.6296(6) 0.0392(19) Uani 1 1 d . . . . .
H22 H 0.7998 0.4852 0.6516 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5085(4) 0.7927(5) 0.4155(7) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.5197 0.8064 0.4809 0.057 Uiso 1 1 calc R U . . .
H23B H 0.4703 0.8115 0.3878 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5486(5) 0.8258(5) 0.3690(9) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.5868 0.8062 0.3944 0.080 Uiso 1 1 calc R U . . .
H24B H 0.5365 0.8151 0.3027 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5503(10) 0.9027(7) 0.3825(13) 0.130(8) Uani 1 1 d . . . . .
H25A H 0.5153 0.9233 0.3451 0.195 Uiso 1 1 calc R U . . .
H25B H 0.5822 0.9222 0.3642 0.195 Uiso 1 1 calc R U . . .
H25C H 0.5546 0.9132 0.4472 0.195 Uiso 1 1 calc R U . . .
C26 C 0.5731(3) 0.1561(4) 0.4388(5) 0.0309(16) Uani 1 1 d . . . . .
C27 C 0.5422(3) 0.2133(5) 0.3989(5) 0.0353(18) Uani 1 1 d . . . . .
C28 C 0.4871(3) 0.2087(5) 0.3463(6) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.4678 0.2492 0.3186 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4602(3) 0.1448(5) 0.3341(6) 0.0396(19) Uani 1 1 d . . . . .
C30 C 0.4899(3) 0.0871(5) 0.3729(6) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.4720 0.0428 0.3642 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5455(3) 0.0918(5) 0.4246(6) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.5650 0.0508 0.4507 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6337(3) 0.1566(4) 0.4965(5) 0.0292(16) Uani 1 1 d . . . . .
C33 C 0.4005(4) 0.1380(6) 0.2773(7) 0.052(2) Uani 1 1 d . . . . .
C34 C 0.2480(3) 0.2497(4) 0.4072(5) 0.0336(18) Uani 1 1 d . . . A 1
C35 C 0.2194(4) 0.2988(4) 0.5321(5) 0.0360(18) Uani 1 1 d . . . A 1
H36' H 0.1910 0.3279 0.5435 0.043 Uiso 0.6 1 d R U P A 2
C36 C 0.2164(3) 0.2980(4) 0.4389(5) 0.0311(16) Uani 1 1 d . . . A 1
H36 H 0.1930 0.3302 0.3981 0.037 Uiso 0.9 1 calc R U P A 1
C37 C 0.2480(3) 0.2500(4) 0.3064(5) 0.0306(16) Uani 1 1 d . . . A 1
N1 N 0.5062(3) 0.7175(3) 0.4098(5) 0.0343(15) Uani 1 1 d . . . . .
N2 N 0.2750(3) 0.4124(4) 0.1520(5) 0.0354(15) Uani 1 1 d . . . . .
N3 N 0.7465(2) 0.4062(3) 0.6291(4) 0.0278(13) Uani 1 1 d . . . . .
N4 N 0.5684(3) 0.2823(4) 0.4092(5) 0.0474(19) Uani 1 1 d . . . . .
N5 N 0.1759(8) 0.3512(11) 0.5429(14) 0.028(4) Uiso 0.3 1 d . . P A 1
N5' N 0.1746(11) 0.3480(14) 0.3842(19) 0.021(6) Uiso 0.2 1 d . . P B 2
O1 O 0.2656(2) 0.2559(3) 0.0966(3) 0.0306(11) Uani 1 1 d . . . . .
H101 H 0.2869 0.2700 0.0680 0.046 Uiso 1 1 d R U . . .
O2 O 0.3780(2) 0.1935(4) 0.2384(4) 0.0514(17) Uani 1 1 d . . . . .
O3 O 0.3759(3) 0.0813(5) 0.2685(6) 0.079(3) Uani 1 1 d . . . . .
O4 O 0.6718(2) 0.1451(3) 0.4592(3) 0.0325(12) Uani 1 1 d . . . . .
O5 O 0.6430(2) 0.1634(3) 0.5815(4) 0.0413(14) Uani 1 1 d . . . . .
O6 O 0.5418(4) 0.3309(5) 0.3708(8) 0.111(4) Uani 1 1 d . . . . .
O7 O 0.6178(2) 0.2860(4) 0.4550(5) 0.0542(17) Uani 1 1 d . . . . .
O8 O 0.2291(3) 0.3038(4) 0.2640(4) 0.0584(19) Uani 1 1 d . . . A 1
O9 O 0.2656(3) 0.1968(3) 0.2775(4) 0.0416(14) Uani 1 1 d . . . A 1
O10 O 0.1362(9) 0.3418(11) 0.5756(14) 0.045(5) Uiso 0.3 1 d . . P A 1
O11 O 0.1893(9) 0.4178(11) 0.5316(15) 0.020(5) Uiso 0.2 1 d . . P A 1
O10' O 0.1733(13) 0.4049(17) 0.419(2) 0.088(9) Uiso 0.3 1 d . . P B 2
O11' O 0.1481(14) 0.3345(18) 0.309(2) 0.055(8) Uiso 0.2 1 d . . P B 2
Zn1 Zn 0.22474(3) 0.32775(5) 0.13479(6) 0.0294(2) Uani 1 1 d . . . . .
Zn2 Zn 0.30043(3) 0.17389(4) 0.16669(5) 0.0257(2) Uani 1 1 d . . . . .
O12 O 0.1031(9) 0.4325(12) 0.2054(15) 0.069(6) Uiso 0.35 1 d . . P C 1
O13 O 0.116(2) 0.472(3) 0.126(3) 0.062(12) Uiso 0.15 1 d . . P D 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
C1 N1 1.373(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.428(10) . ?
C2 C3 1.379(11) . ?
C3 C4 1.408(10) . ?
C4 C5 1.385(10) . ?
C4 C15 1.475(10) . ?
C5 C6 1.373(10) . ?
C6 C7 1.455(10) . ?
C7 C8 1.385(10) . ?
C7 C12 1.398(10) . ?
C8 C9 1.391(10) . ?
C9 C10 1.410(11) . ?
C9 C20 1.474(10) . ?
C10 C11 1.379(11) . ?
C11 C12 1.389(11) . ?
C12 N1 1.394(9) . ?
C13 N2 1.322(10) . ?
C13 C14 1.384(12) . ?
C14 C15 1.379(11) . ?
C15 C16 1.405(10) . ?
C16 C17 1.380(11) . ?
C17 N2 1.356(10) . ?
C18 N3 1.346(9) . ?
C18 C19 1.361(10) . ?
C19 C20 1.399(10) . ?
C20 C21 1.405(10) . ?
C21 C22 1.386(11) . ?
C22 N3 1.337(10) . ?
C23 N1 1.446(10) . ?
C23 C24 1.507(15) . ?
C24 C25 1.489(16) . ?
C26 C27 1.379(11) . ?
C26 C31 1.399(12) . ?
C26 C32 1.513(9) . ?
C27 C28 1.380(11) . ?
C27 N4 1.462(11) . ?
C28 C29 1.384(13) . ?
C29 C30 1.369(13) . ?
C29 C33 1.497(11) . ?
C30 C31 1.386(11) . ?
C32 O4 1.245(9) . ?
C32 O5 1.255(9) . ?
C33 O3 1.235(13) . ?
C33 O2 1.269(13) . ?
C34 C36 1.382(11) . ?
C34 C35 1.401(12) 7_556 ?
C34 C37 1.531(10) . ?
C35 C36 1.398(10) . ?
C35 C34 1.401(12) 7_556 ?
C35 N5 1.51(2) . ?
C37 O8 1.238(10) . ?
C37 O9 1.238(10) . ?
N2 Zn1 2.019(6) . ?
N3 Zn2 2.012(6) 8_556 ?
N4 O6 1.197(10) . ?
N4 O7 1.232(9) . ?
N5 O10 1.23(3) . ?
N5 O11 1.34(3) . ?
N5' O11' 1.19(4) . ?
N5' O10' 1.21(4) . ?
O1 Zn1 1.892(5) . ?
O1 Zn2 1.963(5) . ?
O2 Zn2 1.965(6) . ?
O4 Zn2 2.271(5) 2_655 ?
O5 Zn1 1.967(5) 8_556 ?
O8 Zn1 1.990(6) . ?
O9 Zn2 2.136(5) . ?
Zn1 O5 1.967(5) 8_455 ?
Zn2 N3 2.012(6) 8_455 ?
Zn2 O4 2.271(5) 2_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
N1 C1 C2 130.7(7) . . ?
N1 C1 C6 109.7(6) . . ?
C2 C1 C6 119.5(6) . . ?
C3 C2 C1 117.9(7) . . ?
C2 C3 C4 122.9(7) . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 C15 120.7(7) . . ?
C3 C4 C15 120.4(6) . . ?
C6 C5 C4 120.9(7) . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 C7 134.4(7) . . ?
C1 C6 C7 105.3(6) . . ?
C8 C7 C12 120.6(7) . . ?
C8 C7 C6 132.1(7) . . ?
C12 C7 C6 107.2(6) . . ?
C7 C8 C9 118.9(7) . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 C20 120.5(7) . . ?
C10 C9 C20 120.2(6) . . ?
C11 C10 C9 122.3(7) . . ?
C10 C11 C12 117.3(7) . . ?
C11 C12 N1 129.3(7) . . ?
C11 C12 C7 121.4(7) . . ?
N1 C12 C7 109.3(6) . . ?
N2 C13 C14 123.7(8) . . ?
C15 C14 C13 120.0(7) . . ?
C14 C15 C16 117.0(7) . . ?
C14 C15 C4 121.0(7) . . ?
C16 C15 C4 121.9(7) . . ?
C17 C16 C15 119.1(7) . . ?
N2 C17 C16 123.3(7) . . ?
N3 C18 C19 123.3(7) . . ?
C18 C19 C20 121.5(7) . . ?
C19 C20 C21 114.6(7) . . ?
C19 C20 C9 123.4(7) . . ?
C21 C20 C9 122.0(7) . . ?
C22 C21 C20 120.9(7) . . ?
N3 C22 C21 122.7(7) . . ?
N1 C23 C24 114.3(8) . . ?
C25 C24 C23 110.4(11) . . ?
C27 C26 C31 116.5(7) . . ?
C27 C26 C32 126.2(7) . . ?
C31 C26 C32 117.3(7) . . ?
C26 C27 C28 122.9(8) . . ?
C26 C27 N4 119.9(7) . . ?
C28 C27 N4 117.2(8) . . ?
C27 C28 C29 119.8(8) . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 C33 120.4(8) . . ?
C28 C29 C33 121.1(8) . . ?
C29 C30 C31 121.6(8) . . ?
C30 C31 C26 120.7(8) . . ?
O4 C32 O5 122.5(6) . . ?
O4 C32 C26 119.2(7) . . ?
O5 C32 C26 118.0(6) . . ?
O3 C33 O2 123.2(8) . . ?
O3 C33 C29 121.1(10) . . ?
O2 C33 C29 115.6(9) . . ?
C36 C34 C35 119.6(7) . 7_556 ?
C36 C34 C37 120.0(7) . . ?
C35 C34 C37 120.3(7) 7_556 . ?
C36 C35 C34 121.5(8) . 7_556 ?
C36 C35 N5 106.0(10) . . ?
C34 C35 N5 131.9(10) 7_556 . ?
C34 C36 C35 118.9(8) . . ?
O8 C37 O9 128.5(7) . . ?
O8 C37 C34 114.9(7) . . ?
O9 C37 C34 116.6(7) . . ?
C1 N1 C12 108.5(6) . . ?
C1 N1 C23 126.9(7) . . ?
C12 N1 C23 124.2(7) . . ?
C13 N2 C17 116.8(7) . . ?
C13 N2 Zn1 116.4(6) . . ?
C17 N2 Zn1 126.4(5) . . ?
C22 N3 C18 117.0(6) . . ?
C22 N3 Zn2 125.2(5) . 8_556 ?
C18 N3 Zn2 117.7(5) . 8_556 ?
O6 N4 O7 123.9(8) . . ?
O6 N4 C27 119.1(7) . . ?
O7 N4 C27 117.0(7) . . ?
O10 N5 O11 116(2) . . ?
O10 N5 C35 128.1(19) . . ?
O11 N5 C35 114.3(17) . . ?
O11' N5' O10' 123(3) . . ?
Zn1 O1 Zn2 127.5(3) . . ?
C33 O2 Zn2 109.5(6) . . ?
C32 O4 Zn2 141.4(5) . 2_655 ?
C32 O5 Zn1 108.1(5) . 8_556 ?
C37 O8 Zn1 128.1(6) . . ?
C37 O9 Zn2 135.0(5) . . ?
O1 Zn1 O5 120.7(2) . 8_455 ?
O1 Zn1 O8 104.2(3) . . ?
O5 Zn1 O8 101.5(3) 8_455 . ?
O1 Zn1 N2 105.3(2) . . ?
O5 Zn1 N2 120.7(3) 8_455 . ?
O8 Zn1 N2 101.1(3) . . ?
O1 Zn2 O2 111.3(3) . . ?
O1 Zn2 N3 107.5(2) . 8_455 ?
O2 Zn2 N3 140.7(3) . 8_455 ?
O1 Zn2 O9 93.0(2) . . ?
O2 Zn2 O9 93.8(2) . . ?
N3 Zn2 O9 90.1(2) 8_455 . ?
O1 Zn2 O4 85.8(2) . 2_655 ?
O2 Zn2 O4 92.3(2) . 2_655 ?
N3 Zn2 O4 84.5(2) 8_455 2_655 ?
O9 Zn2 O4 173.8(2) . 2_655 ?

_refine_diff_density_max         1.502
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1991631'
loop_
_audit_author_name
_audit_author_address
'Jing-Yun Wu'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-02-10 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            'C34 H22.50 Br1.50 N3 O8 Zn2'
_chemical_formula_weight         851.65

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.379(2)
_cell_length_b                   18.810(2)
_cell_length_c                   15.0638(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.484(4)
_cell_angle_gamma                90
_cell_volume                     6688.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    3.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61745
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6846
_reflns_number_gt                4829
_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       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0705P)²+165.2479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6846
_refine_ls_number_parameters     453
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Br1 Br 0.07299(4) 0.29806(5) 0.42917(7) 0.0418(3) Uani 1 1 d . . . . .
Br2A Br 0.16678(12) 0.12533(14) 0.05913(19) 0.0299(6) Uani 0.3 1 d . . P A 1
Br2B Br 0.34502(19) 0.3556(3) 0.1157(3) 0.0384(10) Uani 0.2 1 d . . P B 2
C1 C 0.4521(3) -0.1833(4) 0.5496(5) 0.0183(15) Uani 1 1 d . . . . .
C2 C 0.4029(3) -0.2014(4) 0.4831(6) 0.0287(18) Uani 1 1 d . . . . .
H2 H 0.3941 -0.2492 0.4648 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3676(3) -0.1454(4) 0.4454(6) 0.0268(18) Uani 1 1 d . . . . .
H3 H 0.3340 -0.1561 0.3997 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3784(3) -0.0736(4) 0.4708(5) 0.0176(15) Uani 1 1 d . . . . .
C5 C 0.4298(3) -0.0576(4) 0.5322(5) 0.0168(15) Uani 1 1 d . . . . .
H5 H 0.4398 -0.0094 0.5469 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4663(3) -0.1114(4) 0.5718(5) 0.0152(14) Uani 1 1 d . . . . .
C7 C 0.5195(3) -0.1130(4) 0.6416(5) 0.0156(14) Uani 1 1 d . . . . .
C8 C 0.5544(3) -0.0601(4) 0.6881(5) 0.0149(14) Uani 1 1 d . . . . .
H8 H 0.5445 -0.0115 0.6761 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6044(3) -0.0783(4) 0.7529(5) 0.0162(14) Uani 1 1 d . . . . .
C10 C 0.6159(3) -0.1506(4) 0.7724(5) 0.0231(17) Uani 1 1 d . . . . .
H10 H 0.6485 -0.1629 0.8191 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5817(3) -0.2047(4) 0.7264(5) 0.0231(16) Uani 1 1 d . . . . .
H11 H 0.5910 -0.2532 0.7397 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5330(3) -0.1853(4) 0.6601(5) 0.0209(16) Uani 1 1 d . . . . .
C13 C 0.2403(3) 0.0202(5) 0.3730(6) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.2015 0.0078 0.3514 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2790(3) -0.0334(4) 0.4012(6) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.2665 -0.0814 0.3972 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3363(3) -0.0180(4) 0.4357(5) 0.0183(15) Uani 1 1 d . . . . .
C16 C 0.3508(3) 0.0544(4) 0.4372(5) 0.0181(15) Uani 1 1 d . . . . .
H16 H 0.3892 0.0685 0.4596 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3095(3) 0.1054(4) 0.4061(5) 0.0189(15) Uani 1 1 d . . . . .
H17 H 0.3206 0.1539 0.4072 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7406(3) 0.0189(4) 0.8531(6) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.7797 0.0079 0.8760 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7032(3) -0.0371(4) 0.8259(6) 0.0272(18) Uani 1 1 d . . . . .
H19 H 0.7165 -0.0847 0.8296 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6447(3) -0.0221(4) 0.7927(5) 0.0163(14) Uani 1 1 d . . . . .
C21 C 0.6298(3) 0.0493(4) 0.7943(6) 0.0257(17) Uani 1 1 d . . . . .
H21 H 0.5909 0.0625 0.7772 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6703(3) 0.1007(4) 0.8203(6) 0.0274(18) Uani 1 1 d . . . . .
H22 H 0.6585 0.1490 0.8176 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0701(3) 0.1477(5) 0.4450(7) 0.038(2) Uani 1 1 d . . . . .
C24 C 0.0397(3) 0.2072(5) 0.4084(5) 0.0285(19) Uani 1 1 d . . . . .
C25 C -0.0161(3) 0.2017(5) 0.3544(6) 0.034(2) Uani 1 1 d . . . . .
H25 H -0.0368 0.2429 0.3297 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0403(4) 0.1348(6) 0.3380(7) 0.043(2) Uani 1 1 d . . . . .
C27 C -0.0102(4) 0.0745(7) 0.3755(10) 0.079(5) Uani 1 1 d . . . . .
H27 H -0.0274 0.0289 0.3648 0.095 Uiso 1 1 calc R U . . .
C28 C 0.0451(4) 0.0812(7) 0.4287(11) 0.080(5) Uani 1 1 d . . . . .
H28 H 0.0658 0.0400 0.4539 0.096 Uiso 1 1 calc R U . . .
C29 C 0.1309(3) 0.1518(5) 0.5016(7) 0.034(2) Uani 1 1 d . . . . .
C30 C -0.1006(4) 0.1257(7) 0.2774(7) 0.049(3) Uani 1 1 d . . . . .
C31 C 0.2545(3) 0.2470(4) 0.0943(5) 0.0229(17) Uani 1 1 d . . . . .
C32 C 0.2192(3) 0.2007(4) 0.0350(5) 0.0230(17) Uani 1 1 d . . . . .
H32 H 0.1978 0.1665 0.0584 0.028 Uiso 0.7 1 calc R U P A 2
C33 C 0.2850(3) 0.2960(4) 0.0576(5) 0.0249(17) Uani 1 1 d . . . . .
H33 H 0.3096 0.3281 0.0974 0.030 Uiso 0.8 1 calc R U P B 1
C34 C 0.2562(3) 0.2472(4) 0.1952(5) 0.0237(17) Uani 1 1 d . . . . .
N1 N 0.4928(2) -0.2267(3) 0.6024(4) 0.0215(14) Uani 1 1 d . . . . .
H101 H 0.4931 -0.2735 0.5998 0.026 Uiso 1 1 calc R U . . .
N2 N 0.2546(2) 0.0892(3) 0.3744(4) 0.0200(13) Uani 1 1 d . . . . .
N3 N 0.7256(3) 0.0866(3) 0.8491(4) 0.0198(13) Uani 1 1 d . . . . .
O1 O 0.2331(2) 0.2554(3) 0.4028(4) 0.0237(12) Uani 1 1 d D . . . .
H102 H 0.219(4) 0.261(5) 0.446(4) 0.036 Uiso 1 1 d D U . . .
O2 O 0.1700(2) 0.1458(4) 0.4620(4) 0.0426(17) Uani 1 1 d . . . . .
O3 O 0.1398(2) 0.1576(4) 0.5859(5) 0.051(2) Uani 1 1 d . . . . .
O4 O -0.1233(2) 0.1829(4) 0.2420(4) 0.0472(19) Uani 1 1 d . . . . .
O5 O -0.1228(3) 0.0663(5) 0.2660(7) 0.075(3) Uani 1 1 d . . . . .
O6 O 0.2392(3) 0.1942(3) 0.2280(4) 0.0312(14) Uani 1 1 d . . . . .
O7 O 0.2754(3) 0.3040(3) 0.2373(4) 0.0373(15) Uani 1 1 d . . . . .
O8 O 0.4133(6) 0.4200(7) 0.2773(9) 0.045(3) Uiso 0.5 1 d . . P . .
O9 O 0.4717(6) 0.6231(8) 0.6279(10) 0.049(3) Uiso 0.5 1 d . . P . .
Zn1 Zn 0.20014(3) 0.17064(5) 0.33416(6) 0.0207(2) Uani 1 1 d . . . . .
Zn2 Zn 0.27736(3) 0.32774(5) 0.36565(6) 0.0196(2) 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
Br1 C24 1.884(9) . ?
Br2A C32 2.002(9) . ?
Br2B C33 1.876(9) . ?
C1 N1 1.375(9) . ?
C1 C2 1.399(11) . ?
C1 C6 1.416(10) . ?
C2 C3 1.388(11) . ?
C3 C4 1.410(10) . ?
C4 C5 1.391(9) . ?
C4 C15 1.469(10) . ?
C5 C6 1.382(10) . ?
C6 C7 1.450(9) . ?
C7 C8 1.381(10) . ?
C7 C12 1.411(10) . ?
C8 C9 1.400(9) . ?
C9 C10 1.405(10) . ?
C9 C20 1.466(10) . ?
C10 C11 1.386(11) . ?
C11 C12 1.395(10) . ?
C12 N1 1.377(10) . ?
C13 N2 1.343(10) . ?
C13 C14 1.373(11) . ?
C14 C15 1.395(10) . ?
C15 C16 1.406(10) . ?
C16 C17 1.385(10) . ?
C17 N2 1.339(9) . ?
C18 N3 1.321(10) . ?
C18 C19 1.388(11) . ?
C19 C20 1.415(10) . ?
C20 C21 1.395(11) . ?
C21 C22 1.367(11) . ?
C22 N3 1.337(10) . ?
C23 C24 1.379(13) . ?
C23 C28 1.387(15) . ?
C23 C29 1.517(10) . ?
C24 C25 1.403(11) . ?
C25 C26 1.386(14) . ?
C26 C27 1.391(16) . ?
C26 C30 1.534(11) . ?
C27 C28 1.392(13) . ?
C29 O3 1.238(11) . ?
C29 O2 1.249(11) . ?
C30 O5 1.233(14) . ?
C30 O4 1.265(13) . ?
C31 C32 1.382(12) . ?
C31 C33 1.384(12) . ?
C31 C34 1.510(10) . ?
C32 C33 1.375(11) 7 ?
C33 C32 1.375(11) 7 ?
C34 O6 1.229(10) . ?
C34 O7 1.271(10) . ?
N2 Zn1 2.019(6) . ?
N3 Zn2 2.023(6) 8_556 ?
O1 Zn2 1.907(5) . ?
O1 Zn1 1.959(5) . ?
O2 Zn1 2.275(7) . ?
O3 Zn2 1.988(6) 7_556 ?
O4 Zn1 1.950(6) 2 ?
O6 Zn1 2.103(6) . ?
O7 Zn2 1.973(6) . ?
Zn1 O4 1.950(6) 2 ?
Zn2 O3 1.988(6) 7_556 ?
Zn2 N3 2.023(6) 8_455 ?

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 129.5(7) . . ?
N1 C1 C6 109.4(6) . . ?
C2 C1 C6 121.2(7) . . ?
C3 C2 C1 116.2(7) . . ?
C2 C3 C4 124.1(7) . . ?
C5 C4 C3 117.7(6) . . ?
C5 C4 C15 121.1(6) . . ?
C3 C4 C15 121.2(6) . . ?
C6 C5 C4 120.3(7) . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 C7 133.7(7) . . ?
C1 C6 C7 105.9(6) . . ?
C8 C7 C12 120.7(6) . . ?
C8 C7 C6 132.7(6) . . ?
C12 C7 C6 106.6(6) . . ?
C7 C8 C9 119.7(6) . . ?
C8 C9 C10 118.4(7) . . ?
C8 C9 C20 119.2(6) . . ?
C10 C9 C20 122.2(6) . . ?
C11 C10 C9 122.8(7) . . ?
C10 C11 C12 117.6(7) . . ?
N1 C12 C11 130.3(7) . . ?
N1 C12 C7 109.1(6) . . ?
C11 C12 C7 120.6(7) . . ?
N2 C13 C14 123.4(7) . . ?
C13 C14 C15 120.6(7) . . ?
C14 C15 C16 115.6(7) . . ?
C14 C15 C4 122.1(7) . . ?
C16 C15 C4 122.3(6) . . ?
C17 C16 C15 120.5(6) . . ?
N2 C17 C16 122.7(7) . . ?
N3 C18 C19 124.3(7) . . ?
C18 C19 C20 118.9(7) . . ?
C21 C20 C19 115.5(7) . . ?
C21 C20 C9 123.3(6) . . ?
C19 C20 C9 121.0(7) . . ?
C22 C21 C20 120.8(7) . . ?
N3 C22 C21 123.4(7) . . ?
C24 C23 C28 119.6(8) . . ?
C24 C23 C29 122.4(8) . . ?
C28 C23 C29 118.0(9) . . ?
C23 C24 C25 121.1(8) . . ?
C23 C24 Br1 120.3(6) . . ?
C25 C24 Br1 118.6(7) . . ?
C26 C25 C24 118.6(9) . . ?
C25 C26 C27 120.7(8) . . ?
C25 C26 C30 120.7(9) . . ?
C27 C26 C30 118.7(9) . . ?
C26 C27 C28 119.8(11) . . ?
C23 C28 C27 120.2(11) . . ?
O3 C29 O2 122.7(7) . . ?
O3 C29 C23 118.4(8) . . ?
O2 C29 C23 118.8(9) . . ?
O5 C30 O4 125.5(9) . . ?
O5 C30 C26 120.3(10) . . ?
O4 C30 C26 114.1(9) . . ?
C32 C31 C33 118.1(7) . . ?
C32 C31 C34 120.5(7) . . ?
C33 C31 C34 121.2(7) . . ?
C33 C32 C31 120.3(8) 7 . ?
C33 C32 Br2A 109.1(6) 7 . ?
C31 C32 Br2A 130.6(6) . . ?
C32 C33 C31 121.6(8) 7 . ?
C32 C33 Br2B 107.3(6) 7 . ?
C31 C33 Br2B 130.3(6) . . ?
O6 C34 O7 126.9(7) . . ?
O6 C34 C31 118.4(7) . . ?
O7 C34 C31 114.7(7) . . ?
C1 N1 C12 109.0(6) . . ?
C17 N2 C13 117.2(6) . . ?
C17 N2 Zn1 117.3(5) . . ?
C13 N2 Zn1 125.5(5) . . ?
C18 N3 C22 116.9(7) . . ?
C18 N3 Zn2 127.2(5) . 8_556 ?
C22 N3 Zn2 115.4(5) . 8_556 ?
Zn2 O1 Zn1 127.8(3) . . ?
C29 O2 Zn1 146.4(6) . . ?
C29 O3 Zn2 106.8(5) . 7_556 ?
C30 O4 Zn1 113.7(6) . 2 ?
C34 O6 Zn1 137.7(5) . . ?
C34 O7 Zn2 126.5(5) . . ?
O4 Zn1 O1 114.9(3) 2 . ?
O4 Zn1 N2 136.8(3) 2 . ?
O1 Zn1 N2 107.9(2) . . ?
O4 Zn1 O6 94.5(3) 2 . ?
O1 Zn1 O6 91.5(2) . . ?
N2 Zn1 O6 90.0(2) . . ?
O4 Zn1 O2 93.2(2) 2 . ?
O1 Zn1 O2 84.1(2) . . ?
N2 Zn1 O2 85.3(3) . . ?
O6 Zn1 O2 172.1(2) . . ?
O1 Zn2 O7 104.5(2) . . ?
O1 Zn2 O3 126.1(3) . 7_556 ?
O7 Zn2 O3 99.5(3) . 7_556 ?
O1 Zn2 N3 102.9(2) . 8_455 ?
O7 Zn2 N3 101.4(3) . 8_455 ?
O3 Zn2 N3 118.7(3) 7_556 8_455 ?

_refine_diff_density_max         2.010
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1991632'
loop_
_audit_author_name
_audit_author_address
'Jing-Yun Wu'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2020-03-19 deposited with the CCDC.	2021-02-10 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            'C37 H27.50 Br1.50 N3 O7.50 Zn2'
_chemical_formula_weight         884.72

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8175(17)
_cell_length_b                   19.1673(17)
_cell_length_c                   15.1781(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.266(4)
_cell_angle_gamma                90
_cell_volume                     6931.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.39

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    3.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99155
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7139
_reflns_number_gt                5839
_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       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0669P)²+145.2719P] 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         7139
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Br1 Br 0.42369(3) 0.19762(4) 0.07733(6) 0.0454(2) Uani 1 1 d . . . . .
Br2A Br 0.17182(7) 0.12805(9) 0.56139(12) 0.0348(4) Uani 0.38 1 d . . P A 1
Br2B Br 0.1636(2) 0.1369(3) 0.3687(4) 0.0297(11) Uani 0.12 1 d . . P B 2
C1 C 0.0500(2) 0.6752(3) -0.0443(4) 0.0255(12) Uani 1 1 d . . . . .
C2 C 0.0997(2) 0.6912(3) 0.0242(5) 0.0306(14) Uani 1 1 d . . . . .
H2 H 0.1078 0.7376 0.0460 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1361(2) 0.6370(3) 0.0586(4) 0.0290(13) Uani 1 1 d . . . . .
H3 H 0.1704 0.6469 0.1039 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1243(2) 0.5672(3) 0.0287(4) 0.0222(11) Uani 1 1 d . . . . .
C5 C 0.0732(2) 0.5516(3) -0.0354(4) 0.0220(11) Uani 1 1 d . . . . .
H5 H 0.0638 0.5048 -0.0541 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0363(2) 0.6061(3) -0.0717(4) 0.0206(11) Uani 1 1 d . . . . .
C7 C -0.0172(2) 0.6078(3) -0.1402(4) 0.0193(11) Uani 1 1 d . . . . .
C8 C -0.0532(2) 0.5566(3) -0.1866(4) 0.0201(11) Uani 1 1 d . . . . .
H8 H -0.0431 0.5088 -0.1770 0.024 Uiso 1 1 calc R U . . .
C9 C -0.1046(2) 0.5753(3) -0.2478(4) 0.0223(11) Uani 1 1 d . . . . .
C10 C -0.1182(2) 0.6469(3) -0.2610(4) 0.0259(12) Uani 1 1 d . . . . .
H10 H -0.1524 0.6595 -0.3048 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0845(3) 0.6990(3) -0.2136(4) 0.0267(13) Uani 1 1 d . . . . .
H11 H -0.0955 0.7465 -0.2216 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0329(2) 0.6791(3) -0.1525(4) 0.0236(12) Uani 1 1 d . . . . .
C13 C 0.1910(2) 0.3909(3) 0.0953(4) 0.0247(12) Uani 1 1 d . . . . .
H13 H 0.1793 0.3438 0.0958 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1512(2) 0.4411(3) 0.0642(4) 0.0203(11) Uani 1 1 d . . . . .
H14 H 0.1127 0.4282 0.0430 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1663(2) 0.5118(3) 0.0633(4) 0.0223(11) Uani 1 1 d . . . . .
C16 C 0.2238(2) 0.5261(3) 0.0951(5) 0.0331(15) Uani 1 1 d . . . . .
H16 H 0.2367 0.5728 0.0967 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2620(2) 0.4723(3) 0.1242(5) 0.0310(14) Uani 1 1 d . . . . .
H17 H 0.3008 0.4835 0.1443 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1708(3) 0.3997(3) -0.3197(5) 0.0335(15) Uani 1 1 d . . . . .
H18 H -0.1588 0.3526 -0.3189 0.040 Uiso 1 1 calc R U . . .
C19 C -0.1307(2) 0.4514(3) -0.2929(5) 0.0340(15) Uani 1 1 d . . . . .
H19 H -0.0921 0.4393 -0.2765 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1462(2) 0.5204(3) -0.2895(4) 0.0241(12) Uani 1 1 d . . . . .
C21 C -0.2038(2) 0.5345(3) -0.3205(4) 0.0297(13) Uani 1 1 d . . . . .
H21 H -0.2168 0.5812 -0.3225 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2417(2) 0.4805(3) -0.3480(5) 0.0324(14) Uani 1 1 d . . . . .
H22 H -0.2806 0.4913 -0.3686 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0103(3) 0.7955(3) -0.0863(5) 0.0384(17) Uani 1 1 d . . . . .
H23A H 0.0211 0.8091 -0.0208 0.046 Uiso 1 1 calc R U . . .
H23B H -0.0277 0.8144 -0.1152 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0511(4) 0.8276(4) -0.1319(7) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.0402 0.8155 -0.1980 0.071 Uiso 1 1 calc R U . . .
H24B H 0.0893 0.8093 -0.1036 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0506(8) 0.9073(5) -0.1203(12) 0.127(6) Uani 1 1 d . . . . .
H25A H 0.0579 0.9188 -0.0551 0.190 Uiso 1 1 calc R U . . .
H25B H 0.0139 0.9258 -0.1545 0.190 Uiso 1 1 calc R U . . .
H25C H 0.0799 0.9282 -0.1440 0.190 Uiso 1 1 calc R U . . .
C26 C 0.4280(2) 0.3450(3) 0.0619(4) 0.0289(13) Uani 1 1 d . . . . .
C27 C 0.4580(3) 0.2865(3) 0.0990(4) 0.0294(13) Uani 1 1 d . . . . .
C28 C 0.5135(3) 0.2904(4) 0.1511(5) 0.0340(15) Uani 1 1 d . . . . .
H28 H 0.5335 0.2494 0.1757 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5394(3) 0.3548(4) 0.1668(5) 0.0395(16) Uani 1 1 d . . . . .
C30 C 0.5102(3) 0.4140(4) 0.1299(7) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.5281 0.4583 0.1398 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4551(3) 0.4089(4) 0.0787(6) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.4352 0.4500 0.0543 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3675(2) 0.3430(3) 0.0042(4) 0.0272(13) Uani 1 1 d . . . . .
C33 C 0.6009(3) 0.3616(4) 0.2229(5) 0.0441(18) Uani 1 1 d . . . . .
C34 C 0.2472(2) 0.2515(3) 0.4066(4) 0.0222(11) Uani 1 1 d . . . . .
C35 C 0.2196(2) 0.2006(3) 0.5320(4) 0.0206(11) Uani 1 1 d . . . . .
H35 H 0.1989 0.1664 0.5539 0.025 Uiso 0.62 1 calc R U P A 2
C36 C 0.2167(2) 0.2026(3) 0.4401(4) 0.0217(11) Uani 1 1 d . . . . .
H36 H 0.1936 0.1702 0.3992 0.026 Uiso 0.88 1 calc R U P B 1
C37 C 0.2459(2) 0.2506(3) 0.3063(4) 0.0216(11) Uani 1 1 d . . . . .
N1 N 0.0083(2) 0.7189(2) -0.0928(4) 0.0272(11) Uani 1 1 d . . . . .
N2 N 0.24669(18) 0.4056(2) 0.1254(3) 0.0205(9) Uani 1 1 d . . . . .
N3 N -0.2261(2) 0.4136(3) -0.3469(3) 0.0263(11) Uani 1 1 d . . . . .
O1 O 0.26637(17) 0.2428(2) 0.0969(3) 0.0272(9) Uani 1 1 d . . . . .
H101 H 0.2819 0.2319 0.0583 0.041 Uiso 1 1 d R U . . .
O2 O 0.32917(19) 0.3512(3) 0.0415(3) 0.0355(10) Uani 1 1 d . . . . .
O3 O 0.35867(19) 0.3366(3) -0.0803(3) 0.0420(12) Uani 1 1 d . . . . .
O4 O 0.6239(2) 0.3047(3) 0.2569(3) 0.0460(13) Uani 1 1 d . . . . .
O5 O 0.6243(2) 0.4186(4) 0.2351(5) 0.0665(19) Uani 1 1 d . . . . .
O6 O 0.2618(2) 0.3033(2) 0.2738(3) 0.0326(10) Uani 1 1 d . . . . .
O7 O 0.2278(2) 0.1950(2) 0.2639(3) 0.0365(11) Uani 1 1 d . . . . .
Zn1 Zn 0.30006(2) 0.32471(3) 0.16785(4) 0.02087(18) Uani 1 1 d . . . . .
Zn2 Zn 0.22335(3) 0.17195(3) 0.13523(4) 0.02202(18) Uani 1 1 d . . . . .
O8 O 0.3955(9) 0.4333(11) 0.7869(15) 0.049(5) Uiso 0.26 1 d . . P C 1
O9 O 0.3788(10) 0.4814(12) 0.8795(16) 0.050(5) Uiso 0.24 1 d . . P D 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
Br1 C27 1.891(6) . ?
Br2A C35 1.960(6) . ?
Br2B C36 1.924(8) . ?
C1 N1 1.374(7) . ?
C1 C6 1.401(8) . ?
C1 C2 1.406(8) . ?
C2 C3 1.381(9) . ?
C3 C4 1.417(8) . ?
C4 C5 1.397(8) . ?
C4 C15 1.477(8) . ?
C5 C6 1.398(8) . ?
C6 C7 1.439(7) . ?
C7 C8 1.381(8) . ?
C7 C12 1.419(7) . ?
C8 C9 1.398(8) . ?
C9 C10 1.414(8) . ?
C9 C20 1.485(8) . ?
C10 C11 1.370(8) . ?
C11 C12 1.406(8) . ?
C12 N1 1.389(7) . ?
C13 N2 1.358(7) . ?
C13 C14 1.365(8) . ?
C14 C15 1.407(8) . ?
C15 C16 1.398(8) . ?
C16 C17 1.386(8) . ?
C17 N2 1.336(8) . ?
C18 N3 1.344(8) . ?
C18 C19 1.381(9) . ?
C19 C20 1.383(9) . ?
C20 C21 1.400(8) . ?
C21 C22 1.384(9) . ?
C22 N3 1.338(8) . ?
C23 N1 1.471(8) . ?
C23 C24 1.510(12) . ?
C24 C25 1.538(12) . ?
C26 C27 1.376(9) . ?
C26 C31 1.386(9) . ?
C26 C32 1.513(8) . ?
C27 C28 1.385(9) . ?
C28 C29 1.381(10) . ?
C29 C30 1.379(11) . ?
C29 C33 1.530(8) . ?
C30 C31 1.373(10) . ?
C32 O2 1.245(8) . ?
C32 O3 1.245(8) . ?
C33 O5 1.226(10) . ?
C33 O4 1.272(10) . ?
C34 C36 1.388(8) . ?
C34 C35 1.398(8) 7_556 ?
C34 C37 1.514(8) . ?
C35 C36 1.376(8) . ?
C35 C34 1.398(8) 7_556 ?
C37 O6 1.237(7) . ?
C37 O7 1.260(7) . ?
N2 Zn1 2.023(5) . ?
N3 Zn2 2.036(5) 8_455 ?
O1 Zn2 1.916(4) . ?
O1 Zn1 1.954(4) . ?
O2 Zn1 2.288(5) . ?
O3 Zn2 1.979(4) 7 ?
O4 Zn1 1.952(5) 2_655 ?
O6 Zn1 2.125(4) . ?
O7 Zn2 1.975(5) . ?
Zn1 O4 1.952(5) 2_655 ?
Zn2 O3 1.979(4) 7 ?
Zn2 N3 2.036(5) 8_556 ?

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 C6 109.5(5) . . ?
N1 C1 C2 129.5(5) . . ?
C6 C1 C2 121.0(5) . . ?
C3 C2 C1 117.5(6) . . ?
C2 C3 C4 122.3(5) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C15 120.4(5) . . ?
C3 C4 C15 120.1(5) . . ?
C4 C5 C6 118.8(5) . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 C7 132.3(5) . . ?
C1 C6 C7 106.9(5) . . ?
C8 C7 C12 120.2(5) . . ?
C8 C7 C6 133.4(5) . . ?
C12 C7 C6 106.3(5) . . ?
C7 C8 C9 119.8(5) . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 C20 119.8(5) . . ?
C10 C9 C20 121.1(5) . . ?
C11 C10 C9 123.1(5) . . ?
C10 C11 C12 117.3(5) . . ?
N1 C12 C11 130.5(5) . . ?
N1 C12 C7 108.5(5) . . ?
C11 C12 C7 120.9(5) . . ?
N2 C13 C14 122.8(5) . . ?
C13 C14 C15 120.8(5) . . ?
C16 C15 C14 115.7(5) . . ?
C16 C15 C4 122.2(5) . . ?
C14 C15 C4 122.1(5) . . ?
C17 C16 C15 120.3(5) . . ?
N2 C17 C16 123.0(5) . . ?
N3 C18 C19 122.5(6) . . ?
C18 C19 C20 120.9(6) . . ?
C19 C20 C21 116.0(6) . . ?
C19 C20 C9 121.8(5) . . ?
C21 C20 C9 121.9(5) . . ?
C22 C21 C20 120.1(6) . . ?
N3 C22 C21 122.9(5) . . ?
N1 C23 C24 112.9(6) . . ?
C23 C24 C25 108.9(9) . . ?
C27 C26 C31 117.8(6) . . ?
C27 C26 C32 123.5(6) . . ?
C31 C26 C32 118.7(6) . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 Br1 119.8(4) . . ?
C28 C27 Br1 118.4(5) . . ?
C29 C28 C27 119.3(6) . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 C33 119.0(7) . . ?
C28 C29 C33 121.1(7) . . ?
C31 C30 C29 119.9(7) . . ?
C30 C31 C26 121.5(7) . . ?
O2 C32 O3 123.0(5) . . ?
O2 C32 C26 119.7(6) . . ?
O3 C32 C26 117.2(6) . . ?
O5 C33 O4 124.3(6) . . ?
O5 C33 C29 121.1(7) . . ?
O4 C33 C29 114.6(7) . . ?
C36 C34 C35 118.6(5) . 7_556 ?
C36 C34 C37 119.9(5) . . ?
C35 C34 C37 121.5(5) 7_556 . ?
C36 C35 C34 120.7(5) . 7_556 ?
C36 C35 Br2A 112.8(4) . . ?
C34 C35 Br2A 126.4(4) 7_556 . ?
C35 C36 C34 120.7(5) . . ?
C35 C36 Br2B 112.7(5) . . ?
C34 C36 Br2B 126.4(5) . . ?
O6 C37 O7 126.5(5) . . ?
O6 C37 C34 118.1(5) . . ?
O7 C37 C34 115.4(5) . . ?
C1 N1 C12 108.8(5) . . ?
C1 N1 C23 124.5(5) . . ?
C12 N1 C23 126.6(5) . . ?
C17 N2 C13 117.3(5) . . ?
C17 N2 Zn1 125.1(4) . . ?
C13 N2 Zn1 117.6(4) . . ?
C22 N3 C18 117.5(5) . . ?
C22 N3 Zn2 127.1(4) . 8_455 ?
C18 N3 Zn2 114.8(4) . 8_455 ?
Zn2 O1 Zn1 126.2(2) . . ?
C32 O2 Zn1 144.4(4) . . ?
C32 O3 Zn2 107.8(4) . 7 ?
C33 O4 Zn1 108.6(5) . 2_655 ?
C37 O6 Zn1 136.1(4) . . ?
C37 O7 Zn2 127.4(4) . . ?
O4 Zn1 O1 111.0(2) 2_655 . ?
O4 Zn1 N2 141.0(2) 2_655 . ?
O1 Zn1 N2 107.41(18) . . ?
O4 Zn1 O6 94.8(2) 2_655 . ?
O1 Zn1 O6 92.81(18) . . ?
N2 Zn1 O6 89.86(19) . . ?
O4 Zn1 O2 93.1(2) 2_655 . ?
O1 Zn1 O2 84.43(18) . . ?
N2 Zn1 O2 84.00(18) . . ?
O6 Zn1 O2 172.17(17) . . ?
O1 Zn2 O7 105.10(18) . . ?
O1 Zn2 O3 121.7(2) . 7 ?
O7 Zn2 O3 101.6(2) . 7 ?
O1 Zn2 N3 103.7(2) . 8_556 ?
O7 Zn2 N3 100.8(2) . 8_556 ?
O3 Zn2 N3 120.8(2) 7 8_556 ?

_refine_diff_density_max         2.378
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.155

