# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_CP-1
_database_code_depnum_ccdc_archive 'CCDC 1562230'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_CP-1                
;
PROBLEM: Short Inter D...A Contact  O4     ..  O8      ..       2.82 Ang.  
RESPONSE: O8 is -OH (hydroxide) ion for which H atom cannot be find and O4 and O8 are hydrogen bonded.
;
# end Validation Reply Form
_audit_creation_date             2017-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H21 N2 O9 Zn2'
_chemical_formula_sum            'C28 H21 N2 O9 Zn2'
_chemical_formula_weight         660.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.612(5)
_cell_length_b                   18.565(5)
_cell_length_c                   11.650(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.506(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2477.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.488
_cell_measurement_theta_min      2.084
_shelx_estimated_absorpt_T_max   0.7124
_shelx_estimated_absorpt_T_min   0.6103
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20234
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3634
_reflns_number_total             4599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4174(4) -0.3455(2) 0.1844(4) 0.0149(9) Uani 1 1 d . . . . .
C2 C 0.4319(3) -0.3427(2) 0.0581(4) 0.0156(9) Uani 1 1 d . . . . .
C3 C 0.4450(4) -0.4076(2) 0.0012(4) 0.0187(9) Uani 1 1 d . . . . .
C4 C 0.4554(4) -0.4083(2) -0.1152(4) 0.0235(10) Uani 1 1 d . . . . .
C5 C 0.4590(4) -0.3440(2) -0.1755(4) 0.0238(10) Uani 1 1 d . . . . .
H5 H 0.467691 -0.344398 -0.253485 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4496(4) -0.2791(2) -0.1184(4) 0.0218(10) Uani 1 1 d . . . . .
C7 C 0.4348(3) -0.2775(2) -0.0022(4) 0.0156(9) Uani 1 1 d . . . . .
C8 C 0.4255(4) -0.2059(2) 0.0539(4) 0.0192(10) Uani 1 1 d . . . . .
C9 C 0.5516(3) -0.1078(2) 0.1198(3) 0.0128(9) Uani 1 1 d . . . . .
C10 C 0.6620(4) -0.0773(2) 0.1239(3) 0.0128(9) Uani 1 1 d . . . . .
C11 C 0.6777(3) -0.0042(2) 0.1375(3) 0.0136(9) Uani 1 1 d . . . . .
C12 C 0.7928(3) 0.0290(2) 0.1219(3) 0.0135(9) Uani 1 1 d . . . . .
C13 C 0.5828(3) 0.0395(2) 0.1510(3) 0.0122(8) Uani 1 1 d . . . . .
H13 H 0.593008 0.088985 0.159913 0.015 Uiso 1 1 calc R . . . .
C14 C 0.4744(3) 0.0096(2) 0.1512(3) 0.0122(8) Uani 1 1 d . . . . .
C15 C 0.3695(3) 0.0548(2) 0.1580(3) 0.0127(9) Uani 1 1 d . . . . .
C17 C 0.2577(4) 0.2940(2) -0.0220(4) 0.0176(9) Uani 1 1 d . . . . .
C18 C 0.2241(4) 0.3280(2) 0.1575(4) 0.0193(10) Uani 1 1 d . . . . .
C19 C 0.2105(4) 0.3986(2) 0.1236(4) 0.0205(10) Uani 1 1 d . . . . .
C20 C 0.2472(4) 0.3638(2) -0.0620(4) 0.0191(10) Uani 1 1 d . . . . .
C21 C 0.2173(3) 0.4179(2) 0.0097(4) 0.0156(9) Uani 1 1 d . . . . .
C22 C 0.1965(4) 0.4926(2) -0.0305(4) 0.0163(9) Uani 1 1 d . . . . .
C23 C 0.1416(4) 0.5410(2) 0.0245(4) 0.0170(9) Uani 1 1 d . . . . .
C24 C 0.1199(3) 0.6175(2) -0.0056(3) 0.0149(9) Uani 1 1 d . . . . .
C25 C 0.1594(4) 0.6522(2) -0.0974(4) 0.0162(9) Uani 1 1 d . . . . .
C26 C 0.1390(4) 0.7247(2) -0.1142(4) 0.0174(9) Uani 1 1 d . . . . .
C27 C 0.0606(4) 0.6590(2) 0.0655(4) 0.0173(9) Uani 1 1 d . . . . .
H27 H 0.032191 0.637796 0.127592 0.021 Uiso 1 1 calc R . . . .
C28 C 0.0443(4) 0.7314(2) 0.0435(4) 0.0175(9) Uani 1 1 d . . . . .
16 C 0.4593(4) -0.0647(2) 0.1358(3) 0.0126(9) Uani 1 1 d . . . . .
N1A N 0.2440(3) 0.27466(17) 0.0858(3) 0.0150(7) Uani 1 1 d . . . . .
N2A N 0.0835(3) 0.76514(17) -0.0446(3) 0.0147(7) Uani 1 1 d . . . . .
O4 O 0.8801(2) -0.01021(14) 0.1221(2) 0.0172(6) Uani 1 1 d . . . . .
O8 O 0.1052(2) 0.13080(14) 0.0220(2) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.7922(2) 0.09684(14) 0.1039(2) 0.0168(6) Uani 1 1 d . . . . .
O2W O 0.8999(3) 0.07533(17) -0.1040(3) 0.0198(7) Uani 1 1 d . . . . .
O6 O 0.3271(2) -0.31572(14) 0.2119(2) 0.0167(6) Uani 1 1 d . . . . .
O2 O 0.2746(2) 0.02560(14) 0.1653(2) 0.0167(6) Uani 1 1 d . . . . .
O1 O 0.3821(2) 0.12339(13) 0.1546(2) 0.0134(6) Uani 1 1 d . . . . .
O7 O 0.5422(2) -0.18010(14) 0.0967(3) 0.0174(7) Uani 1 1 d . . . . .
O5 O 0.4943(3) -0.37806(15) 0.2516(2) 0.0232(7) Uani 1 1 d . . . . .
Zn1 Zn 0.22673(4) 0.16859(2) 0.13733(4) 0.01313(15) Uani 1 1 d . . . . .
Zn2 Zn 0.94975(4) 0.12479(2) 0.06840(4) 0.01336(15) Uani 1 1 d . . . . .
H2WA H 0.837(5) 0.041(3) -0.121(5) 0.056(18) Uiso 1 1 d . . . . .
H3 H 0.438(3) -0.450(2) 0.046(4) 0.017(11) Uiso 1 1 d . . . . .
H2WB H 0.944(5) 0.055(3) -0.130(5) 0.05(2) Uiso 1 1 d . . . . .
H4 H 0.457(4) -0.454(2) -0.158(4) 0.024(12) Uiso 1 1 d . . . . .
H6 H 0.457(3) -0.238(2) -0.161(3) 0.002(9) Uiso 1 1 d . . . . .
H8A H 0.380(4) -0.171(2) 0.003(4) 0.013(11) Uiso 1 1 d . . . . .
H8B H 0.392(3) -0.207(2) 0.112(4) 0.007(11) Uiso 1 1 d . . . . .
H10 H 0.715(4) -0.103(2) 0.118(3) 0.011(12) Uiso 1 1 d . . . . .
H H 0.394(4) -0.081(2) 0.133(3) 0.008(11) Uiso 1 1 d . . . . .
H17 H 0.273(4) 0.259(2) -0.066(4) 0.019(12) Uiso 1 1 d . . . . .
H18 H 0.220(3) 0.314(2) 0.231(4) 0.008(10) Uiso 1 1 d . . . . .
H19 H 0.200(3) 0.433(2) 0.174(3) 0.010(10) Uiso 1 1 d . . . . .
H20 H 0.250(4) 0.376(3) -0.148(4) 0.035(14) Uiso 1 1 d . . . . .
H22 H 0.217(3) 0.5025(19) -0.100(3) 0.004(10) Uiso 1 1 d . . . . .
H23 H 0.104(4) 0.527(2) 0.099(4) 0.029(13) Uiso 1 1 d . . . . .
H25 H 0.194(4) 0.629(2) -0.148(4) 0.010(11) Uiso 1 1 d . . . . .
H26 H 0.170(3) 0.747(2) -0.175(3) 0.015(11) Uiso 1 1 d . . . . .
H28 H 0.004(4) 0.754(2) 0.093(4) 0.030(13) Uiso 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 C2 1.509(6) . ?
C1 O6 1.272(5) . ?
C1 O5 1.244(5) . ?
C2 C3 1.396(6) . ?
C2 C7 1.402(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.393(6) . ?
C7 C8 1.493(6) . ?
C8 O7 1.447(5) . ?
C9 C10 1.395(6) . ?
C9 16 1.374(6) . ?
C9 O7 1.371(4) . ?
C10 C11 1.376(6) . ?
C11 C12 1.509(5) . ?
C11 C13 1.397(5) . ?
C12 O4 1.248(5) . ?
C12 O3 1.276(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.492(5) . ?
C14 16 1.399(5) . ?
C15 O2 1.243(5) . ?
C15 O1 1.284(4) . ?
C17 C20 1.376(6) . ?
C17 N1A 1.340(5) . ?
C18 C19 1.371(6) . ?
C18 N1A 1.341(5) . ?
C19 C21 1.390(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.471(5) . ?
C22 C23 1.325(6) . ?
C23 C24 1.475(5) . ?
C24 C25 1.389(6) . ?
C24 C27 1.394(6) . ?
C25 C26 1.376(6) . ?
C26 N2A 1.345(5) . ?
C27 C28 1.375(6) . ?
C28 N2A 1.345(5) . ?
N1A Zn1 2.078(3) . ?
N2A Zn2 2.090(3) 3_665 ?
O8 Zn1 1.914(3) . ?
O8 Zn2 1.971(3) 1_455 ?
O3 Zn2 2.009(3) . ?
O2W Zn2 2.197(3) . ?
O6 Zn1 1.981(3) 2_545 ?
O1 Zn1 1.969(3) . ?
O5 Zn2 2.091(3) 2_645 ?
Zn1 O6 1.981(3) 2 ?
Zn2 N2A 2.090(3) 3_665 ?
Zn2 O8 1.971(3) 1_655 ?
Zn2 O5 2.091(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
O6 C1 C2 117.4(4) . . ?
O5 C1 C2 116.5(4) . . ?
O5 C1 O6 126.1(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 122.3(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C7 121.1(4) . . ?
C2 C7 C8 122.6(4) . . ?
C6 C7 C2 119.1(4) . . ?
C6 C7 C8 118.3(4) . . ?
O7 C8 C7 108.3(3) . . ?
16 C9 C10 119.5(4) . . ?
O7 C9 C10 116.5(3) . . ?
O7 C9 16 123.9(4) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 C13 119.6(4) . . ?
C13 C11 C12 120.5(3) . . ?
O4 C12 C11 119.8(3) . . ?
O4 C12 O3 123.9(4) . . ?
O3 C12 C11 116.2(3) . . ?
C14 C13 C11 120.3(4) . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 16 119.5(4) . . ?
16 C14 C15 118.4(3) . . ?
O2 C15 C14 120.0(3) . . ?
O2 C15 O1 122.8(4) . . ?
O1 C15 C14 117.3(3) . . ?
N1A C17 C20 123.5(4) . . ?
N1A C18 C19 123.4(4) . . ?
C18 C19 C21 120.0(4) . . ?
C17 C20 C21 119.7(4) . . ?
C19 C21 C22 121.0(4) . . ?
C20 C21 C19 116.6(4) . . ?
C20 C21 C22 122.4(4) . . ?
C23 C22 C21 123.4(4) . . ?
C22 C23 C24 127.8(4) . . ?
C25 C24 C23 124.4(4) . . ?
C25 C24 C27 117.4(4) . . ?
C27 C24 C23 118.2(4) . . ?
C26 C25 C24 119.5(4) . . ?
N2A C26 C25 123.3(4) . . ?
C28 C27 C24 119.7(4) . . ?
N2A C28 C27 123.0(4) . . ?
C9 16 C14 120.4(4) . . ?
C17 N1A C18 116.5(4) . . ?
C17 N1A Zn1 123.8(3) . . ?
C18 N1A Zn1 119.0(3) . . ?
C26 N2A Zn2 124.2(3) . 3_665 ?
C28 N2A C26 117.2(4) . . ?
C28 N2A Zn2 118.6(3) . 3_665 ?
Zn1 O8 Zn2 115.50(14) . 1_455 ?
C12 O3 Zn2 108.0(2) . . ?
C1 O6 Zn1 123.6(3) . 2_545 ?
C15 O1 Zn1 108.6(2) . . ?
C9 O7 C8 115.6(3) . . ?
C1 O5 Zn2 133.7(3) . 2_645 ?
O8 Zn1 N1A 103.85(12) . . ?
O8 Zn1 O6 111.86(12) . 2 ?
O8 Zn1 O1 118.19(11) . . ?
O6 Zn1 N1A 100.17(12) 2 . ?
O1 Zn1 N1A 107.64(12) . . ?
O1 Zn1 O6 112.94(12) . 2 ?
N2A Zn2 O2W 105.80(12) 3_665 . ?
N2A Zn2 O5 100.25(12) 3_665 2_655 ?
O8 Zn2 N2A 93.78(12) 1_655 3_665 ?
O8 Zn2 O3 167.75(11) 1_655 . ?
O8 Zn2 O2W 83.57(12) 1_655 . ?
O8 Zn2 O5 97.46(12) 1_655 2_655 ?
O3 Zn2 N2A 97.19(12) . 3_665 ?
O3 Zn2 O2W 88.19(12) . . ?
O3 Zn2 O5 85.97(11) . 2_655 ?
O5 Zn2 O2W 153.82(11) 2_655 . ?

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
C1 C2 C3 C4 178.2(4) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C1 C2 C7 C8 0.8(6) . . . . ?
C2 C1 O6 Zn1 165.9(3) . . . 2_545 ?
C2 C1 O5 Zn2 158.6(3) . . . 2_645 ?
C2 C3 C4 C5 3.3(7) . . . . ?
C2 C7 C8 O7 93.1(5) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
C3 C2 C7 C8 -177.9(4) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
C5 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 O7 -85.5(5) . . . . ?
C7 C2 C3 C4 -3.0(6) . . . . ?
C7 C8 O7 C9 161.8(3) . . . . ?
C9 C10 C11 C12 -169.9(4) . . . . ?
C9 C10 C11 C13 2.1(6) . . . . ?
C10 C9 16 C14 2.7(6) . . . . ?
C10 C9 O7 C8 -159.8(4) . . . . ?
C10 C11 C12 O4 -15.5(6) . . . . ?
C10 C11 C12 O3 161.4(4) . . . . ?
C10 C11 C13 C14 0.3(6) . . . . ?
C11 C12 O3 Zn2 -173.7(3) . . . . ?
C11 C13 C14 C15 -176.2(3) . . . . ?
C11 C13 C14 16 -1.1(6) . . . . ?
C12 C11 C13 C14 172.2(3) . . . . ?
C13 C11 C12 O4 172.6(3) . . . . ?
C13 C11 C12 O3 -10.5(5) . . . . ?
C13 C14 C15 O2 -175.5(4) . . . . ?
C13 C14 C15 O1 5.3(5) . . . . ?
C13 C14 16 C9 -0.4(6) . . . . ?
C14 C15 O1 Zn1 170.2(3) . . . . ?
C15 C14 16 C9 174.8(4) . . . . ?
C17 C20 C21 C19 6.0(6) . . . . ?
C17 C20 C21 C22 -175.5(4) . . . . ?
C18 C19 C21 C20 -4.9(6) . . . . ?
C18 C19 C21 C22 176.5(4) . . . . ?
C19 C18 N1A C17 4.1(6) . . . . ?
C19 C18 N1A Zn1 -166.7(3) . . . . ?
C19 C21 C22 C23 -18.3(6) . . . . ?
C20 C17 N1A C18 -2.9(6) . . . . ?
C20 C17 N1A Zn1 167.4(3) . . . . ?
C20 C21 C22 C23 163.2(4) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -2.7(7) . . . . ?
C22 C23 C24 C27 -179.6(4) . . . . ?
C23 C24 C25 C26 -176.8(4) . . . . ?
C23 C24 C27 C28 176.6(4) . . . . ?
C24 C25 C26 N2A 1.0(7) . . . . ?
C24 C27 C28 N2A -0.2(6) . . . . ?
C25 C24 C27 C28 -0.5(6) . . . . ?
C25 C26 N2A C28 -1.7(6) . . . . ?
C25 C26 N2A Zn2 -179.5(3) . . . 3_665 ?
C27 C24 C25 C26 0.1(6) . . . . ?
C27 C28 N2A C26 1.3(6) . . . . ?
C27 C28 N2A Zn2 179.2(3) . . . 3_665 ?
16 C9 C10 C11 -3.5(6) . . . . ?
16 C9 O7 C8 18.6(5) . . . . ?
16 C14 C15 O2 9.4(5) . . . . ?
16 C14 C15 O1 -169.8(3) . . . . ?
N1A C17 C20 C21 -2.2(7) . . . . ?
N1A C18 C19 C21 -0.2(7) . . . . ?
O4 C12 O3 Zn2 3.1(5) . . . . ?
O6 C1 C2 C3 -123.9(4) . . . . ?
O6 C1 C2 C7 57.4(5) . . . . ?
O6 C1 O5 Zn2 -22.9(6) . . . 2_645 ?
O2 C15 O1 Zn1 -9.0(4) . . . . ?
O7 C9 C10 C11 174.9(3) . . . . ?
O7 C9 16 C14 -175.6(4) . . . . ?
O5 C1 C2 C3 54.8(5) . . . . ?
O5 C1 C2 C7 -124.0(4) . . . . ?
O5 C1 O6 Zn1 -12.6(6) . . . 2_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CP-3
_database_code_depnum_ccdc_archive 'CCDC 1562232'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H40 N12 O15 Zn2, 2(H2 O)'
_chemical_formula_sum            'C62 H44 N12 O17 Zn2'
_chemical_formula_weight         1359.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.513(5)
_cell_length_b                   14.200(5)
_cell_length_c                   14.873(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.193(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2911.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.496
_cell_measurement_theta_min      2.033
_shelx_estimated_absorpt_T_max   0.8789
_shelx_estimated_absorpt_T_min   0.7917
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3880
_reflns_number_total             5407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+9.1590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C32A, N1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O1(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB)
4.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C3A(H3A), C7A(H7A), C23A(H23A), C14A(H14A), C18A(H18A), C21A(H21A),
 C12A(H12A), C11A(H11A), C20A(H20A), C31A(H31A), C24A(H24A), C29A(H29A),
 C13A(H13A), C28A(H28A), C30A(H30A), C17A(H17A)
4.d Idealised tetrahedral OH refined as rotating group:
 O2A(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07951(3) 0.24709(3) 0.65900(3) 0.02070(14) Uani 1 1 d . . . . .
O5A O 0.3999(2) -0.0644(2) 0.6481(2) 0.0313(7) Uani 1 1 d . . . . .
O4A O 0.0520(2) -0.13518(19) 0.4474(2) 0.0281(7) Uani 1 1 d . . . . .
O3A O 0.0586(2) -0.28380(19) 0.4053(2) 0.0268(7) Uani 1 1 d . . . . .
O2A O 0.4915(2) -0.3951(2) 0.6192(3) 0.0430(9) Uani 1 1 d . . . . .
H2A H 0.515589 -0.447559 0.620671 0.064 Uiso 1 1 calc GR . . . .
O1A O 0.3537(2) -0.4723(2) 0.5510(2) 0.0394(8) Uani 1 1 d . . . . .
N2A N 0.0634(2) 0.1721(2) 0.7724(2) 0.0238(8) Uani 1 1 d . . . . .
O6A O 0.2310(3) 0.1648(2) 0.6780(3) 0.0631(12) Uani 1 1 d . . . . .
N3A N 0.1390(2) 0.3745(2) 0.7141(2) 0.0223(7) Uani 1 1 d . . . . .
C22A C 0.3642(3) 0.7508(3) 0.8369(3) 0.0239(8) Uani 1 1 d . . . . .
C6A C 0.2500(3) -0.1355(3) 0.5505(3) 0.0217(9) Uani 1 1 d . . . . .
H6A H 0.217250 -0.078267 0.542183 0.026 Uiso 1 1 calc R . . . .
C3A C 0.2503(3) -0.3023(3) 0.5215(3) 0.0230(9) Uani 1 1 d . . . . .
H3A H 0.217455 -0.356775 0.494886 0.028 Uiso 1 1 calc R . . . .
C7A C 0.3968(3) -0.2251(3) 0.6131(3) 0.0276(10) Uani 1 1 d . . . . .
H7A H 0.462560 -0.227728 0.646653 0.033 Uiso 1 1 calc R . . . .
C23A C 0.4637(3) 0.7622(3) 0.8731(3) 0.0384(11) Uani 1 1 d . . . . .
H23A H 0.506025 0.711275 0.884649 0.046 Uiso 1 1 calc R . . . .
O7A O 0.1380(2) 0.2359(3) 0.5530(3) 0.0486(9) Uani 1 1 d . . . . .
N4A N 0.2516(3) 0.6401(3) 0.8132(3) 0.0410(10) Uani 1 1 d . . . . .
C14A C 0.2735(3) 0.2129(3) 0.4583(3) 0.0340(11) Uani 1 1 d . . . . .
H14A H 0.233445 0.265556 0.443961 0.041 Uiso 1 1 calc R . . . .
C8A C 0.3475(3) -0.1399(3) 0.6035(3) 0.0232(9) Uani 1 1 d . . . . .
C10A C 0.3362(3) 0.0795(3) 0.5590(3) 0.0255(9) Uani 1 1 d . . . . .
C18A C 0.2465(3) 0.5006(3) 0.7138(3) 0.0315(10) Uani 1 1 d . . . . .
H18A H 0.292555 0.527034 0.689723 0.038 Uiso 1 1 calc R . . . .
C21A C 0.1506(3) 0.5059(3) 0.8170(3) 0.0314(10) Uani 1 1 d . . . . .
H21A H 0.129794 0.536466 0.862497 0.038 Uiso 1 1 calc R . . . .
N5A N 0.3328(3) 0.6547(3) 0.8138(3) 0.0421(10) Uani 1 1 d . . . . .
C9A C 0.3493(3) 0.0218(3) 0.6484(3) 0.0324(11) Uani 1 1 d . . . . .
H9AA H 0.384948 0.058901 0.702927 0.039 Uiso 1 1 calc R . . . .
H9AB H 0.286078 0.007875 0.654405 0.039 Uiso 1 1 calc R . . . .
C5A C 0.0973(3) -0.2105(3) 0.4510(3) 0.0238(9) Uani 1 1 d . . . . .
C15A C 0.2757(3) 0.1584(3) 0.5366(3) 0.0301(10) Uani 1 1 d . . . . .
N6A N 0.4360(3) 0.9290(3) 0.8742(3) 0.0393(10) Uani 1 1 d . U . . .
C19A C 0.2190(3) 0.5456(3) 0.7827(3) 0.0305(10) Uani 1 1 d . . . . .
C12A C 0.3858(3) 0.1103(3) 0.4211(3) 0.0337(11) Uani 1 1 d . . . . .
H12A H 0.422019 0.093079 0.382101 0.040 Uiso 1 1 calc R . . . .
C4A C 0.2018(3) -0.2168(3) 0.5101(3) 0.0225(9) Uani 1 1 d . . . . .
C11A C 0.3886(3) 0.0554(3) 0.4985(3) 0.0296(10) Uani 1 1 d . . . . .
H11A H 0.426289 0.001140 0.510384 0.036 Uiso 1 1 calc R . . . .
C27A C 0.3045(3) 0.8276(3) 0.8215(3) 0.0352(11) Uani 1 1 d . . . . .
O1W O -0.0611(3) 0.0408(3) 0.3775(3) 0.0557(10) Uani 1 1 d . . . . .
H1WA H -0.055046 0.071552 0.427982 0.084 Uiso 1 1 d G . . . .
H1WB H -0.039549 -0.014784 0.391413 0.084 Uiso 1 1 d G . . . .
C1A C 0.3972(3) -0.4006(4) 0.5792(3) 0.0347(11) Uani 1 1 d . . . . .
C20A C 0.1138(3) 0.4198(3) 0.7820(3) 0.0266(10) Uani 1 1 d . . . . .
H20A H 0.069112 0.391393 0.806547 0.032 Uiso 1 1 calc R . . . .
C31A C -0.0237(4) 0.1394(4) 0.8807(3) 0.0433(13) Uani 1 1 d . . . . .
H31A H -0.074573 0.153933 0.903795 0.052 Uiso 1 1 calc R . . . .
C24A C 0.4981(3) 0.8587(4) 0.8920(3) 0.0437(13) Uani 1 1 d . U . . .
H24A H 0.564189 0.870720 0.916748 0.052 Uiso 1 1 calc R . . . .
C32A C 0.0377(5) 0.0655(4) 0.9178(4) 0.0547(15) Uani 1 1 d . U . . .
C16A C 0.2120(4) 0.1871(3) 0.5942(4) 0.0394(13) Uani 1 1 d . . . . .
C2A C 0.3482(3) -0.3059(3) 0.5728(3) 0.0259(10) Uani 1 1 d . . . . .
N1A N 0.0398(3) -0.0027(3) 1.0025(3) 0.0464(10) Uani 1 1 d . U . . .
C26A C 0.3424(4) 0.9150(4) 0.8415(3) 0.0415(12) Uani 1 1 d . . . . .
C29A C -0.0080(3) 0.1918(3) 0.8078(3) 0.0323(11) Uani 1 1 d . . . . .
H29A H -0.048869 0.242294 0.782944 0.039 Uiso 1 1 calc R . . . .
C13A C 0.3296(3) 0.1904(3) 0.4014(3) 0.0358(11) Uani 1 1 d . . . . .
H13A H 0.329351 0.228715 0.350686 0.043 Uiso 1 1 calc R . . . .
C28A C 0.1216(4) 0.1007(3) 0.8105(4) 0.0456(14) Uani 1 1 d . . . . .
H28A H 0.171647 0.086059 0.786212 0.055 Uiso 1 1 calc R . . . .
C30A C 0.1117(5) 0.0471(4) 0.8840(4) 0.068(2) Uani 1 1 d . . . . .
H30A H 0.155417 -0.000954 0.909944 0.082 Uiso 1 1 calc R . . . .
C17A C 0.2041(3) 0.4146(3) 0.6808(3) 0.0296(10) Uani 1 1 d . . . . .
H17A H 0.222053 0.383902 0.633547 0.036 Uiso 1 1 calc R . . . .
O1 O 0.2104(4) 0.8783(4) 0.7696(5) 0.0353(15) Uani 0.5 1 d . . 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
Zn1 O3A 2.002(3) 3_556 ?
Zn1 N2A 2.068(3) . ?
Zn1 O6A 2.427(4) . ?
Zn1 N3A 2.061(3) . ?
Zn1 O7A 2.017(3) . ?
Zn1 C16A 2.551(5) . ?
O5A C8A 1.362(5) . ?
O5A C9A 1.428(5) . ?
O4A C5A 1.248(5) . ?
O3A Zn1 2.002(3) 3_556 ?
O3A C5A 1.274(5) . ?
O2A C1A 1.314(6) . ?
O1A C1A 1.202(6) . ?
N2A C29A 1.332(5) . ?
N2A C28A 1.328(6) . ?
O6A C16A 1.230(6) . ?
N3A C20A 1.341(5) . ?
N3A C17A 1.325(5) . ?
C22A C23A 1.383(6) . ?
C22A N5A 1.446(6) . ?
C22A C27A 1.366(6) . ?
C6A C8A 1.390(6) . ?
C6A C4A 1.386(6) . ?
C3A C4A 1.386(5) . ?
C3A C2A 1.388(6) . ?
C7A C8A 1.390(6) . ?
C7A C2A 1.382(6) . ?
C23A C24A 1.455(7) . ?
O7A C16A 1.265(6) . ?
N4A N5A 1.195(5) . ?
N4A C19A 1.448(6) . ?
C14A C15A 1.389(6) . ?
C14A C13A 1.383(6) . ?
C10A C9A 1.522(6) . ?
C10A C15A 1.398(6) . ?
C10A C11A 1.390(6) . ?
C18A C19A 1.369(6) . ?
C18A C17A 1.387(6) . ?
C21A C19A 1.371(6) . ?
C21A C20A 1.370(6) . ?
C5A C4A 1.500(6) . ?
C15A C16A 1.500(6) . ?
N6A C24A 1.315(6) . ?
N6A C26A 1.307(6) . ?
C12A C11A 1.379(6) . ?
C12A C13A 1.377(6) . ?
C27A C26A 1.352(7) . ?
C27A O1 1.524(7) . ?
C1A C2A 1.510(6) . ?
C31A C32A 1.376(8) . ?
C31A C29A 1.391(6) . ?
C32A N1A 1.582(7) . ?
C32A C30A 1.345(8) . ?
N1A N1A 1.136(7) 3_557 ?
C28A C30A 1.376(7) . ?

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
O3A Zn1 N2A 99.93(12) 3_556 . ?
O3A Zn1 O6A 156.45(13) 3_556 . ?
O3A Zn1 N3A 101.20(12) 3_556 . ?
O3A Zn1 O7A 104.50(13) 3_556 . ?
O3A Zn1 C16A 131.85(16) 3_556 . ?
N2A Zn1 O6A 89.19(13) . . ?
N2A Zn1 C16A 115.21(16) . . ?
O6A Zn1 C16A 28.48(15) . . ?
N3A Zn1 N2A 105.52(13) . . ?
N3A Zn1 O6A 97.13(13) . . ?
N3A Zn1 C16A 99.88(13) . . ?
O7A Zn1 N2A 141.17(15) . . ?
O7A Zn1 O6A 57.73(14) . . ?
O7A Zn1 N3A 98.83(13) . . ?
O7A Zn1 C16A 29.27(16) . . ?
C8A O5A C9A 117.9(3) . . ?
C5A O3A Zn1 104.5(3) . 3_556 ?
C29A N2A Zn1 120.9(3) . . ?
C28A N2A Zn1 121.5(3) . . ?
C28A N2A C29A 117.5(4) . . ?
C16A O6A Zn1 81.4(3) . . ?
C20A N3A Zn1 122.8(3) . . ?
C17A N3A Zn1 119.2(3) . . ?
C17A N3A C20A 118.0(4) . . ?
C23A C22A N5A 114.6(4) . . ?
C27A C22A C23A 120.1(4) . . ?
C27A C22A N5A 125.2(4) . . ?
C4A C6A C8A 119.7(4) . . ?
C4A C3A C2A 119.5(4) . . ?
C2A C7A C8A 120.1(4) . . ?
C22A C23A C24A 116.0(4) . . ?
C16A O7A Zn1 99.5(3) . . ?
N5A N4A C19A 112.8(4) . . ?
C13A C14A C15A 121.3(4) . . ?
O5A C8A C6A 123.8(4) . . ?
O5A C8A C7A 116.4(4) . . ?
C7A C8A C6A 119.8(4) . . ?
C15A C10A C9A 122.5(4) . . ?
C11A C10A C9A 119.2(4) . . ?
C11A C10A C15A 118.2(4) . . ?
C19A C18A C17A 118.4(4) . . ?
C20A C21A C19A 117.8(4) . . ?
N4A N5A C22A 113.8(4) . . ?
O5A C9A C10A 112.6(3) . . ?
O4A C5A O3A 122.6(4) . . ?
O4A C5A C4A 119.9(4) . . ?
O3A C5A C4A 117.4(4) . . ?
C14A C15A C10A 119.6(4) . . ?
C14A C15A C16A 118.1(4) . . ?
C10A C15A C16A 122.3(4) . . ?
C26A N6A C24A 121.7(4) . . ?
C18A C19A N4A 121.7(4) . . ?
C18A C19A C21A 120.1(4) . . ?
C21A C19A N4A 117.9(4) . . ?
C13A C12A C11A 120.4(4) . . ?
C6A C4A C5A 119.0(4) . . ?
C3A C4A C6A 120.6(4) . . ?
C3A C4A C5A 120.4(4) . . ?
C12A C11A C10A 121.4(4) . . ?
C22A C27A O1 152.0(5) . . ?
C26A C27A C22A 120.2(5) . . ?
C26A C27A O1 85.2(4) . . ?
O2A C1A C2A 112.3(4) . . ?
O1A C1A O2A 124.6(4) . . ?
O1A C1A C2A 123.1(4) . . ?
N3A C20A C21A 123.3(4) . . ?
C32A C31A C29A 118.5(5) . . ?
N6A C24A C23A 120.2(4) . . ?
C31A C32A N1A 129.4(5) . . ?
C30A C32A C31A 119.4(5) . . ?
C30A C32A N1A 111.1(5) . . ?
O6A C16A Zn1 70.1(3) . . ?
O6A C16A O7A 121.3(4) . . ?
O6A C16A C15A 121.7(5) . . ?
O7A C16A Zn1 51.2(2) . . ?
O7A C16A C15A 117.0(5) . . ?
C15A C16A Zn1 168.0(4) . . ?
C3A C2A C1A 116.7(4) . . ?
C7A C2A C3A 120.2(4) . . ?
C7A C2A C1A 123.1(4) . . ?
N1A N1A C32A 98.1(6) 3_557 . ?
N6A C26A C27A 121.7(5) . . ?
N2A C29A C31A 122.2(5) . . ?
C12A C13A C14A 118.9(4) . . ?
N2A C28A C30A 123.4(5) . . ?
C32A C30A C28A 118.9(5) . . ?
N3A C17A C18A 122.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3A C5A O4A -2.7(5) 3_556 . . . ?
Zn1 O3A C5A C4A 178.1(3) 3_556 . . . ?
Zn1 N2A C29A C31A 176.5(3) . . . . ?
Zn1 N2A C28A C30A -178.0(5) . . . . ?
Zn1 O6A C16A O7A 2.6(4) . . . . ?
Zn1 O6A C16A C15A -178.0(4) . . . . ?
Zn1 N3A C20A C21A -177.8(3) . . . . ?
Zn1 N3A C17A C18A 179.4(3) . . . . ?
Zn1 O7A C16A O6A -3.1(5) . . . . ?
Zn1 O7A C16A C15A 177.4(3) . . . . ?
O4A C5A C4A C6A -7.9(6) . . . . ?
O4A C5A C4A C3A 174.2(4) . . . . ?
O3A C5A C4A C6A 171.4(4) . . . . ?
O3A C5A C4A C3A -6.6(6) . . . . ?
O2A C1A C2A C3A 172.4(4) . . . . ?
O2A C1A C2A C7A -6.0(6) . . . . ?
O1A C1A C2A C3A -8.0(6) . . . . ?
O1A C1A C2A C7A 173.7(4) . . . . ?
N2A C28A C30A C32A 2.2(9) . . . . ?
C22A C23A C24A N6A -0.4(7) . . . . ?
C22A C27A C26A N6A 1.3(7) . . . . ?
C23A C22A N5A N4A 156.5(4) . . . . ?
C23A C22A C27A C26A 0.0(7) . . . . ?
C23A C22A C27A O1 152.5(9) . . . . ?
C14A C15A C16A Zn1 33.7(16) . . . . ?
C14A C15A C16A O6A -155.5(4) . . . . ?
C14A C15A C16A O7A 24.0(6) . . . . ?
C8A O5A C9A C10A -84.4(4) . . . . ?
C8A C6A C4A C3A -0.5(6) . . . . ?
C8A C6A C4A C5A -178.5(4) . . . . ?
C8A C7A C2A C3A 0.9(6) . . . . ?
C8A C7A C2A C1A 179.2(4) . . . . ?
C10A C15A C16A Zn1 -146.2(13) . . . . ?
C10A C15A C16A O6A 24.6(7) . . . . ?
C10A C15A C16A O7A -156.0(4) . . . . ?
N5A C22A C23A C24A 176.6(4) . . . . ?
N5A C22A C27A C26A -176.6(4) . . . . ?
N5A C22A C27A O1 -24.0(12) . . . . ?
N5A N4A C19A C18A -36.0(6) . . . . ?
N5A N4A C19A C21A 151.4(4) . . . . ?
C9A O5A C8A C6A 6.6(5) . . . . ?
C9A O5A C8A C7A -173.4(3) . . . . ?
C9A C10A C15A C14A 174.3(4) . . . . ?
C9A C10A C15A C16A -5.7(6) . . . . ?
C9A C10A C11A C12A -174.2(4) . . . . ?
C15A C14A C13A C12A 2.5(7) . . . . ?
C15A C10A C9A O5A 169.3(4) . . . . ?
C15A C10A C11A C12A 3.6(6) . . . . ?
C19A N4A N5A C22A 175.4(4) . . . . ?
C19A C18A C17A N3A -0.6(7) . . . . ?
C19A C21A C20A N3A -2.3(7) . . . . ?
C4A C6A C8A O5A -178.0(4) . . . . ?
C4A C6A C8A C7A 2.1(6) . . . . ?
C4A C3A C2A C7A 0.6(6) . . . . ?
C4A C3A C2A C1A -177.7(4) . . . . ?
C11A C10A C9A O5A -12.9(5) . . . . ?
C11A C10A C15A C14A -3.5(6) . . . . ?
C11A C10A C15A C16A 176.5(4) . . . . ?
C11A C12A C13A C14A -2.3(7) . . . . ?
C27A C22A C23A C24A -0.3(6) . . . . ?
C27A C22A N5A N4A -26.8(6) . . . . ?
C20A N3A C17A C18A 0.2(6) . . . . ?
C20A C21A C19A N4A 174.6(4) . . . . ?
C20A C21A C19A C18A 1.8(7) . . . . ?
C31A C32A N1A N1A 26.4(8) . . . 3_557 ?
C31A C32A C30A C28A -2.5(9) . . . . ?
C24A N6A C26A C27A -2.1(7) . . . . ?
C32A C31A C29A N2A 0.8(7) . . . . ?
C2A C3A C4A C6A -0.8(6) . . . . ?
C2A C3A C4A C5A 177.1(4) . . . . ?
C2A C7A C8A O5A 177.8(3) . . . . ?
C2A C7A C8A C6A -2.3(6) . . . . ?
N1A C32A C30A C28A -179.3(5) . . . . ?
C26A N6A C24A C23A 1.7(7) . . . . ?
C29A N2A C28A C30A -0.2(8) . . . . ?
C29A C31A C32A N1A 177.3(4) . . . . ?
C29A C31A C32A C30A 1.2(8) . . . . ?
C13A C14A C15A C10A 0.5(7) . . . . ?
C13A C14A C15A C16A -179.5(4) . . . . ?
C13A C12A C11A C10A -0.7(7) . . . . ?
C28A N2A C29A C31A -1.2(6) . . . . ?
C30A C32A N1A N1A -157.2(6) . . . 3_557 ?
C17A N3A C20A C21A 1.3(6) . . . . ?
C17A C18A C19A N4A -172.9(4) . . . . ?
C17A C18A C19A C21A -0.5(7) . . . . ?
O1 C27A C26A N6A -166.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CP-5
_database_code_depnum_ccdc_archive 'CCDC 1562234'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_CP-5                
;
PROBLEM: Short Inter D-H..H-D       H16B   ..  H16B    ..       1.93 Ang.  
RESPONSE: O16 is hydrogen bonded to a disordered water molecule (O20). Therefore, H16B of O16 is showing short inter contact with itself.
;
# end Validation Reply Form
_audit_creation_date             2017-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H36 O30 Zn5, C12 H14 N2, 5(H2 O), 2(O)'
_chemical_formula_sum            'C76 H60 N2 O37 Zn5'
_chemical_formula_weight         1920.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2889(7)
_cell_length_b                   11.9148(8)
_cell_length_c                   15.1141(11)
_cell_angle_alpha                91.109(2)
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                105.482(2)
_cell_volume                     1770.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    99
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.361
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   0.7685
_shelx_estimated_absorpt_T_min   0.6587
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker,2014/4)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6780
_reflns_number_total             8828
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+3.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1
 1.03 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O20)=1-FVAR(1)
 Sof(O21)=FVAR(1)
 Sof(C45)=Sof(H45)=1-FVAR(2)
 Sof(C44)=Sof(H44)=FVAR(2)
 Fixed Sof: O19(0.75) H19A(0.75) H19B(0.75) O18(0.75) H18A(0.75) H18B(0.75)
6.a Free rotating group:
 O19(H19A,H19B), O18(H18A,H18B), O16(H16A,H16B)
6.b Rotating group:
 O15(H15A)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C5(H5), C21(H21), C3(H3), C27(H27), C20(H20), C25(H25), C18(H18),
 C7(H7), C19(H19), C34(H34), C32(H32), C15(H15), C33(H33), C35(H35), C44(H44),
 C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.000000 0.500000 0.500000 0.00864(11) Uani 1 2 d S TU P . .
Zn1 Zn 0.13188(4) 0.37184(3) 0.34210(2) 0.00902(9) Uani 1 1 d . U . . .
Zn3 Zn -0.00944(4) 0.10593(3) 0.04925(2) 0.00860(9) Uani 1 1 d . U . . .
O12 O 0.1352(2) -0.46453(18) 0.39584(14) 0.0107(4) Uani 1 1 d . U . . .
O1 O 0.1085(2) 0.39636(19) 0.55706(14) 0.0127(5) Uani 1 1 d . U . . .
O9 O 0.0748(2) 0.02400(19) 0.14686(15) 0.0137(5) Uani 1 1 d . U . . .
O6 O 0.9367(2) 0.29961(19) 0.29308(15) 0.0125(5) Uani 1 1 d . U . . .
O5 O 0.8660(2) 0.36796(19) 0.41236(14) 0.0120(5) Uani 1 1 d . U . . .
O15 O -0.0600(3) 0.2300(2) 0.11631(16) 0.0161(5) Uani 1 1 d . U . . .
H15A H -0.043608 0.222268 0.172355 0.024 Uiso 1 1 d GR . . . .
O8 O 0.8094(2) -0.0272(2) 0.04721(16) 0.0181(5) Uani 1 1 d . U . . .
O3 O 0.2371(2) 0.2893(2) 0.27447(15) 0.0141(5) Uani 1 1 d . U . . .
O2 O 0.1523(2) 0.28541(19) 0.44991(15) 0.0149(5) Uani 1 1 d . U . . .
O7 O 0.8165(2) -0.1895(2) -0.02461(16) 0.0182(5) Uani 1 1 d . U . . .
O11 O 0.1476(2) -0.47255(19) 0.25243(15) 0.0148(5) Uani 1 1 d . U . . .
O14 O 0.1724(2) -0.04882(19) 0.47438(14) 0.0131(5) Uani 1 1 d . U . . .
O10 O 0.0783(3) -0.1411(2) 0.07532(15) 0.0181(5) Uani 1 1 d . U . . .
O4 O 0.3957(2) 0.4206(2) 0.36179(16) 0.0188(5) Uani 1 1 d . U . . .
O13 O 0.4786(2) 0.0305(2) 0.14352(16) 0.0165(5) Uani 1 1 d . U . . .
N1 N 0.4716(3) 0.6501(3) 0.3518(2) 0.0259(7) Uani 1 1 d D U . . .
C8 C 0.8444(3) 0.3174(3) 0.3368(2) 0.0091(6) Uani 1 1 d . U . . .
C31 C 0.1420(3) -0.4153(3) 0.3212(2) 0.0102(6) Uani 1 1 d . U . . .
C28 C 0.1461(3) -0.2891(3) 0.3180(2) 0.0095(6) Uani 1 1 d . U . . .
C30 C 0.0933(3) -0.0762(3) 0.1445(2) 0.0106(6) Uani 1 1 d . U . . .
C4 C 0.6982(3) 0.2718(3) 0.2948(2) 0.0100(6) Uani 1 1 d . U . . .
C00P C 0.7553(3) -0.1296(3) 0.0152(2) 0.0114(6) Uani 1 1 d . U . . .
C29 C 0.1600(3) -0.2225(3) 0.3964(2) 0.0092(6) Uani 1 1 d . U . . .
H29 H 0.168847 -0.255623 0.451254 0.011 Uiso 1 1 calc R . . . .
C1 C 0.3602(3) 0.3333(3) 0.3081(2) 0.0121(6) Uani 1 1 d . U . . .
C16 C 0.1418(3) 0.3092(3) 0.5297(2) 0.0107(6) Uani 1 1 d . U . . .
C5 C 0.6617(3) 0.1774(3) 0.2332(2) 0.0122(6) Uani 1 1 d . U . . .
H5 H 0.728231 0.146237 0.214411 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5252(3) 0.1289(3) 0.1993(2) 0.0122(6) Uani 1 1 d . U . . .
C24 C 0.1608(3) -0.1050(3) 0.3926(2) 0.0106(6) Uani 1 1 d . U . . .
C10 C 0.5259(3) -0.1298(3) 0.0663(2) 0.0131(6) Uani 1 1 d . U . . .
C21 C 0.1694(3) 0.0311(3) 0.6388(2) 0.0119(6) Uani 1 1 d . U . . .
H21 H 0.167609 -0.045363 0.623644 0.014 Uiso 1 1 calc R . . . .
C17 C 0.1679(3) 0.2245(3) 0.5969(2) 0.0101(6) Uani 1 1 d . U . . .
C26 C 0.1306(3) -0.1239(3) 0.2325(2) 0.0102(6) Uani 1 1 d . U . . .
C3 C 0.6007(3) 0.3225(3) 0.3198(2) 0.0121(6) Uani 1 1 d . U . . .
H3 H 0.625245 0.386115 0.360923 0.014 Uiso 1 1 calc R . . . .
C27 C 0.1320(3) -0.2400(3) 0.2357(2) 0.0101(6) Uani 1 1 d . U . . .
H27 H 0.123616 -0.284826 0.183151 0.012 Uiso 1 1 calc R . . . .
C20 C 0.1718(3) 0.0642(3) 0.7278(2) 0.0151(7) Uani 1 1 d . U . . .
H20 H 0.166180 0.008988 0.770855 0.018 Uiso 1 1 calc R . . . .
C23 C 0.1663(3) 0.0700(3) 0.4758(2) 0.0103(6) Uani 1 1 d . U . . .
H23A H 0.083167 0.075888 0.440689 0.012 Uiso 1 1 calc R . . . .
H23B H 0.243024 0.118647 0.450617 0.012 Uiso 1 1 calc R . . . .
C11 C 0.6083(3) -0.1868(3) 0.0249(2) 0.0161(7) Uani 1 1 d . U . . .
C9 C 0.5827(3) -0.0089(3) 0.1080(2) 0.0134(6) Uani 1 1 d . U . . .
H9A H 0.655402 -0.008192 0.155490 0.016 Uiso 1 1 calc R . . . .
H9B H 0.620492 0.043516 0.063640 0.016 Uiso 1 1 calc R . . . .
C25 C 0.1481(3) -0.0548(3) 0.3113(2) 0.0106(6) Uani 1 1 d . U . . .
H25 H 0.151099 0.023748 0.308986 0.013 Uiso 1 1 calc R . . . .
C22 C 0.1697(3) 0.1098(3) 0.5719(2) 0.0105(6) Uani 1 1 d . U . . .
C2 C 0.4653(3) 0.2771(3) 0.2827(2) 0.0111(6) Uani 1 1 d . U . . .
C37 C 0.5061(3) 0.9932(3) 0.4506(2) 0.0152(7) Uani 1 1 d . U . . .
H37A H 0.435796 1.020761 0.416407 0.018 Uiso 1 1 calc R . . . .
H37B H 0.593300 1.042812 0.439335 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1788(3) 0.2576(3) 0.6872(2) 0.0134(6) Uani 1 1 d . U . . .
H18 H 0.183447 0.334309 0.703613 0.016 Uiso 1 1 calc R . . . .
C36 C 0.4943(3) 0.8710(3) 0.4171(2) 0.0141(6) Uani 1 1 d . U . . .
C7 C 0.4270(3) 0.1795(3) 0.2237(2) 0.0113(6) Uani 1 1 d . U . . .
H7 H 0.336053 0.148224 0.200747 0.014 Uiso 1 1 calc R . . . .
C19 C 0.1826(3) 0.1793(3) 0.7524(2) 0.0155(7) Uani 1 1 d . U . . .
H19 H 0.192387 0.203310 0.812317 0.019 Uiso 1 1 calc R . . . .
C34 C 0.4725(4) 0.6689(3) 0.4392(3) 0.0255(8) Uani 1 1 d . U . . .
H34 H 0.465284 0.607278 0.476853 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4916(3) 0.8469(3) 0.3262(2) 0.0163(7) Uani 1 1 d . U . . .
H32 H 0.496967 0.906497 0.286741 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3908(3) -0.1897(3) 0.0704(2) 0.0190(7) Uani 1 1 d . U . . .
H15 H 0.335690 -0.152562 0.097279 0.023 Uiso 1 1 calc R . . . .
C33 C 0.4810(4) 0.7357(3) 0.2947(3) 0.0219(8) Uani 1 1 d . U . . .
H33 H 0.480361 0.719778 0.234153 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4841(3) 0.7786(3) 0.4734(2) 0.0201(7) Uani 1 1 d . U . . .
H35 H 0.485239 0.791636 0.534352 0.024 Uiso 1 1 calc R . . . .
C12 C 0.5537(4) -0.2996(4) -0.0109(4) 0.0436(13) Uani 1 1 d . U . . .
C14 C 0.3363(4) -0.3032(4) 0.0353(4) 0.0426(13) Uani 1 1 d . U . . .
O19 O 0.7390(7) -0.4245(5) -0.1142(4) 0.0704(16) Uani 0.75 1 d . U . . .
H19A H 0.753657 -0.351118 -0.117599 0.106 Uiso 0.75 1 d G . . . .
H19B H 0.760229 -0.453155 -0.160651 0.106 Uiso 0.75 1 d G . . . .
O18 O 0.4580(8) -0.5350(6) -0.1840(4) 0.0867(19) Uani 0.75 1 d . U . . .
H18A H 0.425272 -0.583426 -0.146478 0.130 Uiso 0.75 1 d G . . . .
H18B H 0.517557 -0.480975 -0.152576 0.130 Uiso 0.75 1 d G . . . .
O21 O -0.1224(14) 0.6083(8) 0.0675(7) 0.059(4) Uani 0.403(15) 1 d . U . A 2
O20 O -0.2118(9) 0.6058(5) 0.0975(5) 0.050(3) Uani 0.597(15) 1 d . U . A 1
O16 O -0.0317(6) 0.4585(3) 0.0864(4) 0.101(2) Uani 1 1 d . U . . .
H16A H 0.017788 0.486394 0.135148 0.152 Uiso 1 1 d G . . . .
H16B H -0.030066 0.517383 0.055288 0.152 Uiso 1 1 d G . . . .
C44 C 0.4160(7) -0.3542(7) -0.0161(13) 0.037(3) Uani 0.76(3) 1 d . U . B 4
H44 H 0.376460 -0.422006 -0.051855 0.044 Uiso 0.76(3) 1 calc R . . B 4
C45 C 0.427(2) -0.3708(17) 0.0276(19) 0.015(4) Uani 0.24(3) 1 d . U . B 3
H45 H 0.413427 -0.447675 0.043575 0.017 Uiso 0.24(3) 1 calc R . . B 3
H1 H 0.463(5) 0.568(2) 0.331(3) 0.059(16) Uiso 1 1 d D . . . .
H15B H -0.057(5) 0.293(5) 0.103(3) 0.050(16) Uiso 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
Zn2 O12 2.199(2) 1_565 ?
Zn2 O12 2.199(2) 2_556 ?
Zn2 O1 2.015(2) 2_566 ?
Zn2 O1 2.015(2) . ?
Zn2 O5 2.110(2) 2_666 ?
Zn2 O5 2.110(2) 1_455 ?
C44d H44 0.9300 . ?
C45c H45 0.9300 . ?
Zn1 O12 2.088(2) 1_565 ?
Zn1 O6 2.004(2) 1_455 ?
Zn1 O3 1.995(2) . ?
Zn1 O2 1.964(2) . ?
Zn1 O11 2.300(2) 1_565 ?
Zn1 C31 2.538(3) 1_565 ?
Zn3 Zn3 2.9684(7) 2 ?
Zn3 O9 2.020(2) . ?
Zn3 O15 1.991(2) . ?
Zn3 O8 2.097(2) 1_455 ?
Zn3 O7 2.051(2) 2_655 ?
Zn3 O10 2.022(2) 2 ?
O12 Zn2 2.199(2) 1_545 ?
O12 Zn1 2.087(2) 1_545 ?
O12 C31 1.282(4) . ?
O1 C16 1.255(4) . ?
O9 C30 1.258(4) . ?
O6 Zn1 2.004(2) 1_655 ?
O6 C8 1.279(4) . ?
O5 Zn2 2.110(2) 1_655 ?
O5 C8 1.248(4) . ?
O15 H15A 0.8552 . ?
O15 H15B 0.78(5) . ?
O8 Zn3 2.097(2) 1_655 ?
O8 C00P 1.258(4) . ?
O3 C1 1.272(4) . ?
O2 C16 1.257(4) . ?
O7 Zn3 2.051(2) 2_655 ?
O7 C00P 1.258(4) . ?
O11 Zn1 2.300(2) 1_545 ?
O11 C31 1.247(4) . ?
O14 C24 1.370(4) . ?
O14 C23 1.434(4) . ?
O10 Zn3 2.022(2) 2 ?
O10 C30 1.257(4) . ?
O4 C1 1.251(4) . ?
O13 C6 1.372(4) . ?
O13 C9 1.433(4) . ?
N1 C34 1.334(5) . ?
N1 C33 1.340(5) . ?
N1 H1 0.992(19) . ?
C8 C4 1.510(4) . ?
C31 Zn1 2.538(3) 1_545 ?
C31 C28 1.496(4) . ?
C28 C29 1.384(4) . ?
C28 C27 1.393(4) . ?
C30 C26 1.504(4) . ?
C4 C5 1.386(4) . ?
C4 C3 1.387(4) . ?
C00P C11 1.510(4) . ?
C29 H29 0.9300 . ?
C29 C24 1.400(4) . ?
C1 C2 1.497(4) . ?
C16 C17 1.497(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C6 C7 1.388(4) . ?
C24 C25 1.385(4) . ?
C10 C11 1.410(5) . ?
C10 C9 1.497(4) . ?
C10 C15 1.392(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(4) . ?
C21 C22 1.392(4) . ?
C17 C22 1.416(4) . ?
C17 C18 1.397(4) . ?
C26 C27 1.389(4) . ?
C26 C25 1.400(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.395(4) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.386(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.512(4) . ?
C11 C12 1.383(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C25 H25 0.9300 . ?
C2 C7 1.390(4) . ?
C37 C37 1.524(6) 2_676 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.501(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C36 C32 1.394(5) . ?
C36 C35 1.394(5) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.365(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(5) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C12 C44 1.384(7) . ?
C12 C45 1.54(2) . ?
C14 C44 1.430(10) . ?
C14 C45 1.40(2) . ?
O19 H19A 0.8502 . ?
O19 H19B 0.8506 . ?
O18 H18A 0.8501 . ?
O18 H18B 0.8499 . ?
O16 H16A 0.8501 . ?
O16 H16B 0.8498 . ?

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
O12 Zn2 O12 180.0 2_556 1_565 ?
O1 Zn2 O12 90.38(8) 2_566 1_565 ?
O1 Zn2 O12 90.38(8) . 2_556 ?
O1 Zn2 O12 89.62(8) 2_566 2_556 ?
O1 Zn2 O12 89.62(8) . 1_565 ?
O1 Zn2 O1 180.0 . 2_566 ?
O1 Zn2 O5 84.50(9) 2_566 1_455 ?
O1 Zn2 O5 95.50(9) 2_566 2_666 ?
O1 Zn2 O5 84.50(9) . 2_666 ?
O1 Zn2 O5 95.50(9) . 1_455 ?
O5 Zn2 O12 92.05(8) 2_666 1_565 ?
O5 Zn2 O12 87.95(8) 2_666 2_556 ?
O5 Zn2 O12 92.05(8) 1_455 2_556 ?
O5 Zn2 O12 87.95(8) 1_455 1_565 ?
O5 Zn2 O5 180.00(10) 2_666 1_455 ?
O12 Zn1 O11 59.60(8) 1_565 1_565 ?
O12 Zn1 C31 30.25(9) 1_565 1_565 ?
O6 Zn1 O12 104.59(9) 1_455 1_565 ?
O6 Zn1 O11 92.44(9) 1_455 1_565 ?
O6 Zn1 C31 99.16(9) 1_455 1_565 ?
O3 Zn1 O12 142.69(9) . 1_565 ?
O3 Zn1 O6 104.95(9) . 1_455 ?
O3 Zn1 O11 96.86(9) . 1_565 ?
O3 Zn1 C31 121.77(10) . 1_565 ?
O2 Zn1 O12 101.96(9) . 1_565 ?
O2 Zn1 O6 102.04(10) . 1_455 ?
O2 Zn1 O3 93.63(9) . . ?
O2 Zn1 O11 159.30(9) . 1_565 ?
O2 Zn1 C31 131.73(10) . 1_565 ?
O11 Zn1 C31 29.36(9) 1_565 1_565 ?
O9 Zn3 Zn3 78.10(6) . 2 ?
O9 Zn3 O8 88.00(9) . 1_455 ?
O9 Zn3 O7 88.12(10) . 2_655 ?
O9 Zn3 O10 158.76(9) . 2 ?
O15 Zn3 Zn3 168.65(8) . 2 ?
O15 Zn3 O9 103.12(10) . . ?
O15 Zn3 O8 98.73(10) . 1_455 ?
O15 Zn3 O7 102.12(10) . 2_655 ?
O15 Zn3 O10 98.11(10) . 2 ?
O8 Zn3 Zn3 69.97(6) 1_455 2 ?
O7 Zn3 Zn3 89.17(7) 2_655 2 ?
O7 Zn3 O8 159.13(9) 2_655 1_455 ?
O10 Zn3 Zn3 80.95(7) 2 2 ?
O10 Zn3 O8 88.13(10) 2 1_455 ?
O10 Zn3 O7 88.10(10) 2 2_655 ?
Zn1 O12 Zn2 105.31(9) 1_545 1_545 ?
C31 O12 Zn2 138.92(19) . 1_545 ?
C31 O12 Zn1 94.68(18) . 1_545 ?
C16 O1 Zn2 134.0(2) . . ?
C30 O9 Zn3 129.2(2) . . ?
C8 O6 Zn1 118.41(19) . 1_655 ?
C8 O5 Zn2 145.7(2) . 1_655 ?
Zn3 O15 H15A 109.4 . . ?
Zn3 O15 H15B 128(4) . . ?
H15A O15 H15B 115.1 . . ?
C00P O8 Zn3 139.9(2) . 1_655 ?
C1 O3 Zn1 104.30(19) . . ?
C16 O2 Zn1 130.7(2) . . ?
C00P O7 Zn3 116.5(2) . 2_655 ?
C31 O11 Zn1 85.93(18) . 1_545 ?
C24 O14 C23 117.5(2) . . ?
C30 O10 Zn3 125.6(2) . 2 ?
C6 O13 C9 114.8(2) . . ?
C34 N1 C33 122.4(3) . . ?
C34 N1 H1 116(3) . . ?
C33 N1 H1 122(3) . . ?
O6 C8 C4 117.7(3) . . ?
O5 C8 O6 124.9(3) . . ?
O5 C8 C4 117.4(3) . . ?
O12 C31 Zn1 55.08(15) . 1_545 ?
O12 C31 C28 119.5(3) . . ?
O11 C31 Zn1 64.71(17) . 1_545 ?
O11 C31 O12 119.8(3) . . ?
O11 C31 C28 120.8(3) . . ?
C28 C31 Zn1 174.5(2) . 1_545 ?
C29 C28 C31 120.1(3) . . ?
C29 C28 C27 120.4(3) . . ?
C27 C28 C31 119.5(3) . . ?
O9 C30 C26 116.9(3) . . ?
O10 C30 O9 125.6(3) . . ?
O10 C30 C26 117.4(3) . . ?
C5 C4 C8 119.8(3) . . ?
C5 C4 C3 120.4(3) . . ?
C3 C4 C8 119.8(3) . . ?
O8 C00P O7 124.0(3) . . ?
O8 C00P C11 119.2(3) . . ?
O7 C00P C11 116.8(3) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C24 119.6(3) . . ?
C24 C29 H29 120.2 . . ?
O3 C1 C2 118.2(3) . . ?
O4 C1 O3 122.4(3) . . ?
O4 C1 C2 119.4(3) . . ?
O1 C16 O2 125.5(3) . . ?
O1 C16 C17 117.6(3) . . ?
O2 C16 C17 116.9(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
O13 C6 C5 124.1(3) . . ?
O13 C6 C7 116.0(3) . . ?
C7 C6 C5 119.8(3) . . ?
O14 C24 C29 114.3(3) . . ?
O14 C24 C25 125.1(3) . . ?
C25 C24 C29 120.6(3) . . ?
C11 C10 C9 121.1(3) . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 C9 120.2(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C22 C17 C16 122.3(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C22 119.4(3) . . ?
C27 C26 C30 119.6(3) . . ?
C27 C26 C25 120.5(3) . . ?
C25 C26 C30 119.4(3) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
O14 C23 H23A 110.1 . . ?
O14 C23 H23B 110.1 . . ?
O14 C23 C22 107.8(2) . . ?
H23A C23 H23B 108.5 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C10 C11 C00P 123.2(3) . . ?
C12 C11 C00P 117.0(3) . . ?
C12 C11 C10 119.7(3) . . ?
O13 C9 C10 110.5(3) . . ?
O13 C9 H9A 109.6 . . ?
O13 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C22 C17 117.8(3) . . ?
C21 C22 C23 119.9(3) . . ?
C17 C22 C23 122.3(3) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C1 119.9(3) . . ?
C7 C2 C3 120.8(3) . . ?
C37 C37 H37A 108.5 2_676 . ?
C37 C37 H37B 108.5 2_676 . ?
H37A C37 H37B 107.5 . . ?
C36 C37 C37 114.9(3) . 2_676 ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C32 C36 C37 119.5(3) . . ?
C35 C36 C37 122.7(3) . . ?
C35 C36 C32 117.8(3) . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
N1 C34 H34 120.0 . . ?
N1 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C36 C32 H32 119.9 . . ?
C33 C32 C36 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
N1 C33 C32 119.6(3) . . ?
N1 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C11 C12 C44 121.5(4) . . ?
C11 C12 C45 115.7(8) . . ?
C15 C14 C44 118.7(4) . . ?
C15 C14 C45 117.1(9) . . ?
H19A O19 H19B 109.5 . . ?
H18A O18 H18B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
C12 C44d C14 118.0(7) . . ?
C12 C44d H44 121.0 . . ?
C12 C45c H45 124.9 . . ?
C14 C45c C12 110.3(15) . . ?
C14 C44d H44 121.0 . . ?
C14 C45c H45 124.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CP-2
_database_code_depnum_ccdc_archive 'CCDC 1562231'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 N3 O7 Zn, H2 O'
_chemical_formula_sum            'C34 H29 N3 O8 Zn'
_chemical_formula_weight         672.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8409(6)
_cell_length_b                   14.6035(6)
_cell_length_c                   15.7700(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.2860(10)
_cell_angle_gamma                90
_cell_volume                     3008.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      1.954
_shelx_estimated_absorpt_T_max   0.8734
_shelx_estimated_absorpt_T_min   0.8043
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Niddle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4518
_reflns_number_total             7495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+14.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C22-C22_$1
 1.45 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O6: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
5.a Free rotating group:
 O8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B), C28(H28A,H28B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C23(H23), C14(H14), C17(H17), C11(H11), C34(H34),
 C18(H18), C24(H24), C33(H33), C13(H13), C12(H12), C31(H31), C27(H27), C21(H21),
  C32(H32), C26(H26), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41215(6) 0.75173(4) 0.32680(4) 0.0387(2) Uani 1 1 d . U . . .
O2 O 0.5402(3) 0.8711(2) 0.4367(2) 0.0355(8) Uani 1 1 d . U . . .
O4 O 0.7111(3) 1.1695(3) 0.6651(2) 0.0419(9) Uani 1 1 d . U . . .
O1 O 0.5594(3) 0.7290(2) 0.3947(2) 0.0417(9) Uani 1 1 d . U . . .
O7 O 0.8957(3) 0.9521(3) 0.6532(3) 0.0496(10) Uani 1 1 d . U . . .
O8 O 0.5442(4) 0.9439(3) 0.6141(3) 0.0551(11) Uani 1 1 d . U . . .
H8A H 0.518918 0.997228 0.601032 0.083 Uiso 1 1 d G . . . .
H8B H 0.539956 0.915238 0.566116 0.083 Uiso 1 1 d G . . . .
O3 O 0.6341(3) 1.2595(3) 0.5517(2) 0.0463(10) Uani 1 1 d . U . . .
N2 N 0.4317(4) 0.8263(3) 0.2222(3) 0.0484(13) Uani 1 1 d . U . . .
N1 N 0.3468(5) 0.6277(3) 0.2766(3) 0.0548(14) Uani 1 1 d . U . . .
O5 O 0.8719(6) 0.5584(4) 0.5597(3) 0.101(2) Uani 1 1 d . U . . .
C2 C 0.7008(4) 0.7982(3) 0.5050(3) 0.0348(11) Uani 1 1 d . U . . .
C7 C 0.7453(4) 0.8783(3) 0.5478(3) 0.0329(10) Uani 1 1 d . U . . .
H7 H 0.708168 0.932691 0.536810 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7007(4) 1.2001(4) 0.5876(4) 0.0379(11) Uani 1 1 d . U . . .
C1 C 0.5924(4) 0.8001(3) 0.4414(3) 0.0344(11) Uani 1 1 d . U . . .
C6 C 0.8450(4) 0.8774(4) 0.6071(4) 0.0402(12) Uani 1 1 d . U . . .
C15 C 0.7700(4) 1.1685(4) 0.5389(4) 0.0393(12) Uani 1 1 d . U . . .
C10 C 0.8323(4) 1.0905(4) 0.5643(4) 0.0441(13) Uani 1 1 d . U . . .
C9 C 0.8387(4) 1.0351(4) 0.6475(4) 0.0431(13) Uani 1 1 d . U . . .
H9A H 0.870993 1.071954 0.700544 0.052 Uiso 1 1 calc R . . . .
H9B H 0.770058 1.020295 0.646598 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8997(5) 0.7959(5) 0.6230(5) 0.0564(16) Uani 1 1 d . U . . .
H5 H 0.966385 0.794841 0.662998 0.068 Uiso 1 1 calc R . . . .
C4 C 0.8560(6) 0.7167(5) 0.5797(5) 0.0591(18) Uani 1 1 d . U . . .
C3 C 0.7566(5) 0.7175(4) 0.5211(4) 0.0478(14) Uani 1 1 d . U . . .
H3 H 0.727121 0.663786 0.492298 0.057 Uiso 1 1 calc R . . . .
C23 C 0.3737(5) 0.5769(3) 0.2175(4) 0.0473(15) Uani 1 1 d . U . . .
H23 H 0.427839 0.596257 0.199285 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7726(5) 1.2199(4) 0.4653(5) 0.0522(15) Uani 1 1 d . U . . .
H14 H 0.729790 1.270466 0.447551 0.063 Uiso 1 1 calc R . . . .
C30 C 0.1423(6) 0.2199(4) 0.1652(4) 0.0550(16) Uani 1 1 d . U . . .
N00P N 0.0351(9) 0.0580(6) 0.1131(5) 0.109(3) Uani 1 1 d . U . . .
C17 C 0.4937(6) 0.8007(4) 0.1776(4) 0.0576(17) Uani 1 1 d . U . . .
H17 H 0.525856 0.744008 0.190569 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8939(5) 1.0681(5) 0.5145(5) 0.067(2) Uani 1 1 d . U . . .
H11 H 0.934992 1.016247 0.529957 0.081 Uiso 1 1 calc R . . . .
C34 C 0.1898(7) 0.1376(5) 0.1802(4) 0.071(2) Uani 1 1 d . U . . .
H34 H 0.260217 0.133852 0.208213 0.085 Uiso 1 1 calc R . . . .
C18 C 0.5125(7) 0.8552(5) 0.1126(4) 0.079(2) Uani 1 1 d . U . . .
H18 H 0.555757 0.834735 0.082213 0.095 Uiso 1 1 calc R . . . .
C24 C 0.3238(7) 0.4967(4) 0.1827(5) 0.076(2) Uani 1 1 d . U . . .
H24 H 0.346663 0.461451 0.143979 0.091 Uiso 1 1 calc R . . . .
C33 C 0.1322(10) 0.0596(5) 0.1533(5) 0.098(3) Uani 1 1 d . U . . .
H33 H 0.166271 0.003713 0.165085 0.117 Uiso 1 1 calc R . . . .
C13 C 0.8368(5) 1.1978(5) 0.4184(5) 0.070(2) Uani 1 1 d . U . . .
H13 H 0.840035 1.234455 0.371147 0.083 Uiso 1 1 calc R . . . .
C29 C 0.2097(7) 0.3036(5) 0.2005(6) 0.079(2) Uani 1 1 d . U . . .
H29A H 0.223529 0.308152 0.264797 0.095 Uiso 1 1 calc R . . . .
H29B H 0.274689 0.294674 0.190708 0.095 Uiso 1 1 calc R . . . .
C12 C 0.8967(5) 1.1203(6) 0.4424(6) 0.078(3) Uani 1 1 d . U . . .
H12 H 0.939058 1.103255 0.409964 0.094 Uiso 1 1 calc R . . . .
C31 C 0.0399(7) 0.2185(6) 0.1228(6) 0.084(2) Uani 1 1 d . U . . .
H31 H 0.002681 0.272736 0.109837 0.100 Uiso 1 1 calc R . . . .
C28 C 0.1666(7) 0.3869(5) 0.1601(5) 0.081(2) Uani 1 1 d . U . . .
H28A H 0.100137 0.395646 0.167123 0.098 Uiso 1 1 calc R . . . .
H28B H 0.157106 0.385230 0.096389 0.098 Uiso 1 1 calc R . . . .
C27 C 0.2708(8) 0.5962(5) 0.3034(5) 0.099(4) Uani 1 1 d . U . . .
H27 H 0.253291 0.629218 0.346595 0.118 Uiso 1 1 calc R . . . .
C8 C 0.9162(9) 0.6300(7) 0.5962(7) 0.102(3) Uani 1 1 d . U . . .
C21 C 0.3880(8) 0.9085(5) 0.2030(5) 0.085(3) Uani 1 1 d . U . . .
H21 H 0.344694 0.927962 0.233589 0.101 Uiso 1 1 calc R . . . .
C25 C 0.2389(9) 0.4679(5) 0.2052(6) 0.104(4) Uani 1 1 d . U . . .
C32 C -0.0086(8) 0.1347(8) 0.0991(7) 0.106(3) Uani 1 1 d . U . . .
H32 H -0.079097 0.135301 0.070601 0.127 Uiso 1 1 calc R . . . .
C26 C 0.2176(10) 0.5181(6) 0.2705(7) 0.139(5) Uani 1 1 d . U . . .
H26 H 0.166421 0.498607 0.292521 0.167 Uiso 1 1 calc R . . . .
C19 C 0.4661(11) 0.9407(6) 0.0932(6) 0.124(4) Uani 1 1 d . U . . .
C20 C 0.4043(11) 0.9659(6) 0.1396(6) 0.131(5) Uani 1 1 d . U . . .
H20 H 0.372255 1.022741 0.128778 0.158 Uiso 1 1 calc R . . . .
C22 C 0.4634(7) 1.0137(7) 0.0215(7) 0.190(8) Uani 1 1 d D U . . .
H22A H 0.395282 1.017438 -0.022472 0.228 Uiso 1 1 calc R . . . .
H22B H 0.481395 1.073242 0.049478 0.228 Uiso 1 1 calc R . . . .
O6 O 1.0088(5) 0.6321(5) 0.6435(6) 0.132(3) 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
Zn1 O4 2.096(4) 3_676 ?
Zn1 O1 1.992(4) . ?
Zn1 O3 2.218(4) 3_676 ?
Zn1 N2 2.067(4) . ?
Zn1 N1 2.062(4) . ?
Zn1 C16 2.480(6) 3_676 ?
O2 C1 1.253(6) . ?
O4 Zn1 2.096(4) 3_676 ?
O4 C16 1.265(6) . ?
O1 C1 1.268(6) . ?
O7 C6 1.369(7) . ?
O7 C9 1.433(7) . ?
O8 H8A 0.8502 . ?
O8 H8B 0.8497 . ?
O3 Zn1 2.218(4) 3_676 ?
O3 C16 1.255(7) . ?
N2 C17 1.330(8) . ?
N2 C21 1.334(9) . ?
N1 C23 1.338(7) . ?
N1 C27 1.338(9) . ?
O5 C8 1.251(14) . ?
C2 C7 1.389(7) . ?
C2 C1 1.505(8) . ?
C2 C3 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(7) . ?
C16 Zn1 2.480(6) 3_676 ?
C16 C15 1.487(8) . ?
C6 C5 1.388(8) . ?
C15 C10 1.405(8) . ?
C15 C14 1.393(8) . ?
C10 C9 1.519(8) . ?
C10 C11 1.376(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.377(11) . ?
C4 C3 1.381(10) . ?
C4 C8 1.491(9) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.378(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.369(9) . ?
C30 C34 1.353(10) . ?
C30 C29 1.527(9) . ?
C30 C31 1.353(11) . ?
N00P C33 1.284(14) . ?
N00P C32 1.257(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.374(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(11) . ?
C33 H33 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.380(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.411(11) . ?
C12 H12 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.386(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C25 1.561(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.364(9) . ?
C8 O6 1.253(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(10) . ?
C25 C26 1.373(10) . ?
C32 H32 0.9300 . ?
C26 H26 0.9300 . ?
C19 C20 1.348(15) . ?
C19 C22 1.546(11) . ?
C20 H20 0.9300 . ?
C22 C22 1.4495(10) 3_675 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
O4 Zn1 O3 60.97(14) 3_676 3_676 ?
O4 Zn1 C16 30.64(16) 3_676 3_676 ?
O1 Zn1 O4 140.12(14) . 3_676 ?
O1 Zn1 O3 93.42(14) . 3_676 ?
O1 Zn1 N2 97.81(19) . . ?
O1 Zn1 N1 107.5(2) . . ?
O1 Zn1 C16 118.11(16) . 3_676 ?
O3 Zn1 C16 30.34(16) 3_676 3_676 ?
N2 Zn1 O4 94.80(19) . 3_676 ?
N2 Zn1 O3 151.58(17) . 3_676 ?
N2 Zn1 C16 123.9(2) . 3_676 ?
N1 Zn1 O4 104.0(2) . 3_676 ?
N1 Zn1 O3 92.94(16) . 3_676 ?
N1 Zn1 N2 108.24(17) . . ?
N1 Zn1 C16 100.51(19) . 3_676 ?
C16 O4 Zn1 91.7(3) . 3_676 ?
C1 O1 Zn1 106.5(3) . . ?
C6 O7 C9 117.8(4) . . ?
H8A O8 H8B 109.5 . . ?
C16 O3 Zn1 86.4(3) . 3_676 ?
C17 N2 Zn1 123.5(4) . . ?
C17 N2 C21 117.1(5) . . ?
C21 N2 Zn1 119.1(4) . . ?
C23 N1 Zn1 124.5(4) . . ?
C27 N1 Zn1 118.2(4) . . ?
C27 N1 C23 117.3(5) . . ?
C7 C2 C1 119.5(4) . . ?
C3 C2 C7 119.8(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
O4 C16 Zn1 57.6(3) . 3_676 ?
O4 C16 C15 120.2(5) . . ?
O3 C16 Zn1 63.2(3) . 3_676 ?
O3 C16 O4 120.8(5) . . ?
O3 C16 C15 119.0(5) . . ?
C15 C16 Zn1 177.8(4) . 3_676 ?
O2 C1 O1 123.6(5) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 C2 117.4(4) . . ?
O7 C6 C7 124.8(5) . . ?
O7 C6 C5 115.7(5) . . ?
C7 C6 C5 119.5(6) . . ?
C10 C15 C16 123.0(5) . . ?
C14 C15 C16 117.5(5) . . ?
C14 C15 C10 119.5(5) . . ?
C15 C10 C9 122.3(5) . . ?
C11 C10 C15 117.9(5) . . ?
C11 C10 C9 119.7(5) . . ?
O7 C9 C10 112.2(5) . . ?
O7 C9 H9A 109.2 . . ?
O7 C9 H9B 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C8 119.9(8) . . ?
C3 C4 C8 119.9(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
N1 C23 H23 119.0 . . ?
N1 C23 C24 122.0(6) . . ?
C24 C23 H23 119.0 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
C34 C30 C29 116.4(7) . . ?
C34 C30 C31 116.2(6) . . ?
C31 C30 C29 127.4(7) . . ?
C32 N00P C33 115.8(7) . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 122.7(7) . . ?
C18 C17 H17 118.6 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(6) . . ?
C12 C11 H11 119.0 . . ?
C30 C34 H34 120.5 . . ?
C30 C34 C33 119.0(8) . . ?
C33 C34 H34 120.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(8) . . ?
C19 C18 H18 120.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
N00P C33 C34 125.0(9) . . ?
N00P C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.9(6) . . ?
C12 C13 H13 120.5 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C28 C29 C30 114.1(8) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(9) . . ?
C32 C31 H31 120.6 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C29 C28 C25 109.6(8) . . ?
H28A C28 H28B 108.2 . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
N1 C27 H27 118.3 . . ?
N1 C27 C26 123.4(7) . . ?
C26 C27 H27 118.3 . . ?
O5 C8 C4 118.0(10) . . ?
O5 C8 O6 123.0(7) . . ?
O6 C8 C4 119.0(11) . . ?
N2 C21 H21 118.6 . . ?
N2 C21 C20 122.8(8) . . ?
C20 C21 H21 118.6 . . ?
C24 C25 C28 125.3(7) . . ?
C26 C25 C24 115.9(7) . . ?
C26 C25 C28 118.8(8) . . ?
N00P C32 C31 125.3(10) . . ?
N00P C32 H32 117.4 . . ?
C31 C32 H32 117.4 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C18 C19 C22 132.6(8) . . ?
C20 C19 C18 117.2(7) . . ?
C20 C19 C22 110.0(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(9) . . ?
C19 C20 H20 119.6 . . ?
C19 C22 H22A 110.2 . . ?
C19 C22 H22B 110.2 . . ?
C22 C22 C19 107.5(10) 3_675 . ?
C22 C22 H22A 110.2 3_675 . ?
C22 C22 H22B 110.2 3_675 . ?
H22A C22 H22B 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CP-4
_database_code_depnum_ccdc_archive 'CCDC 1562233'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H24 N2 O7 Zn'
_chemical_formula_sum            'C29 H24 N2 O7 Zn'
_chemical_formula_weight         577.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.800(5)
_cell_length_b                   15.524(5)
_cell_length_c                   13.684(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.835(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2493.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.500
_cell_measurement_theta_min      1.990
_shelx_estimated_absorpt_T_max   0.8514
_shelx_estimated_absorpt_T_min   0.7597
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3426
_reflns_number_total             4636
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+1.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid bond restraints
 O6, O7, Zn1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C23(H23A,H23B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.05711(3) 0.19438(3) 0.19467(3) 0.01795(14) Uani 1 1 d . U . . .
O3 O 0.2577(2) 0.03482(16) 0.63949(16) 0.0218(6) Uani 1 1 d . . . . .
O1 O 0.6027(2) 0.18180(15) 0.74640(17) 0.0232(6) Uani 1 1 d . . . . .
O5 O -0.2080(2) 0.17368(18) 0.6650(2) 0.0333(7) Uani 1 1 d . . . . .
O4 O -0.1009(2) 0.11591(17) 0.79338(18) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.5333(3) 0.0455(2) 0.6859(2) 0.0189(8) Uani 1 1 d . . . . .
O7 O 0.0580(2) 0.11425(18) 0.30159(18) 0.0341(6) Uani 1 1 d . U . . .
O2 O 0.4292(2) 0.17831(16) 0.67074(19) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.1934(3) 0.1050(2) -0.0469(2) 0.0176(8) Uani 1 1 d . . . . .
O6 O -0.0999(2) 0.17589(17) 0.33598(18) 0.0325(6) Uani 1 1 d . U . . .
C12 C -0.1152(3) 0.1343(2) 0.7069(3) 0.0238(9) Uani 1 1 d . . . . .
C22 C 0.2816(3) 0.0805(2) -0.1138(2) 0.0216(8) Uani 1 1 d . . . . .
H22A H 0.282756 0.123345 -0.165316 0.026 Uiso 1 1 calc R . . . .
H22B H 0.261491 0.025557 -0.144467 0.026 Uiso 1 1 calc R . . . .
N2 N 0.0428(2) 0.15352(19) 0.0885(2) 0.0174(6) Uani 1 1 d . . . . .
C10 C 0.0750(3) 0.0836(2) 0.6678(3) 0.0197(8) Uani 1 1 d . . . . .
C20 C 0.1596(3) 0.0480(3) 0.0228(3) 0.0227(8) Uani 1 1 d . . . . .
C11 C -0.0319(3) 0.1155(2) 0.6345(3) 0.0205(8) Uani 1 1 d . . . . .
C7 C 0.4527(3) -0.0042(2) 0.6269(2) 0.0202(8) Uani 1 1 d . . . . .
C13 C -0.0600(3) 0.1305(2) 0.5348(3) 0.0222(8) Uani 1 1 d . . . . .
C16 C 0.1264(3) 0.0829(2) 0.5017(3) 0.0215(8) Uani 1 1 d . . . . .
C19 C 0.1466(3) 0.1862(3) -0.0469(3) 0.0237(9) Uani 1 1 d . . . . .
C3 C 0.6323(3) 0.0054(2) 0.7287(3) 0.0219(8) Uani 1 1 d . . . . .
C9 C 0.1546(3) 0.0675(2) 0.6011(2) 0.0190(8) Uani 1 1 d . . . . .
C14 C 0.0191(3) 0.1150(2) 0.4694(3) 0.0219(8) Uani 1 1 d . . . . .
C4 C 0.6544(3) -0.0807(2) 0.7135(3) 0.0257(9) Uani 1 1 d . . . . .
C6 C 0.4762(3) -0.0907(3) 0.6144(3) 0.0240(9) Uani 1 1 d . . . . .
C24 C 0.4371(3) 0.1595(2) -0.0082(3) 0.0242(9) Uani 1 1 d . . . . .
H24A H 0.427733 0.204891 -0.057031 0.029 Uiso 1 1 calc R . . . .
H24B H 0.387048 0.172235 0.041910 0.029 Uiso 1 1 calc R . . . .
C1 C 0.5214(3) 0.1412(2) 0.7029(2) 0.0199(8) Uani 1 1 d . . . . .
C5 C 0.5754(4) -0.1295(3) 0.6559(3) 0.0280(9) Uani 1 1 d . . . . .
C17 C 0.0737(3) 0.2077(3) 0.0207(3) 0.0239(9) Uani 1 1 d . . . . .
C23 C 0.4006(3) 0.0741(2) -0.0571(3) 0.0206(8) Uani 1 1 d . . . . .
H23A H 0.400061 0.029689 -0.007270 0.025 Uiso 1 1 calc R . . . .
H23B H 0.455299 0.057540 -0.101950 0.025 Uiso 1 1 calc R . . . .
C15 C -0.0090(4) 0.1347(2) 0.3621(3) 0.0281(9) Uani 1 1 d . . . . .
C18 C 0.0864(3) 0.0738(3) 0.0881(3) 0.0217(9) Uani 1 1 d . . . . .
C8 C 0.3446(3) 0.0297(2) 0.5734(2) 0.0225(8) Uani 1 1 d . . . . .
H8A H 0.357949 0.086441 0.547078 0.027 Uiso 1 1 calc R . . . .
H8B H 0.319742 -0.008090 0.518962 0.027 Uiso 1 1 calc R . . . .
C1A C 0.5579(3) 0.1602(2) 0.0380(3) 0.0225(8) Uani 1 1 d . . . . .
C2A C 0.5841(3) 0.1444(3) 0.1376(3) 0.0252(9) Uani 1 1 d . . . . .
C3A C 0.6489(3) 0.1777(2) -0.0164(3) 0.0222(8) Uani 1 1 d . . . . .
C5A C 0.7580(3) 0.1791(2) 0.0296(3) 0.0216(8) Uani 1 1 d . . . . .
C4A C 0.6961(3) 0.1471(3) 0.1782(3) 0.0245(9) Uani 1 1 d . . . . .
N1 N 0.7830(2) 0.16564(19) 0.1266(2) 0.0192(7) Uani 1 1 d . . . . .
H20 H 0.185(3) -0.008(2) 0.027(2) 0.012(9) Uiso 1 1 d . . . . .
H4 H 0.723(3) -0.105(2) 0.744(2) 0.016(9) Uiso 1 1 d . . . . .
H5AA H 0.825(3) 0.191(2) -0.009(2) 0.013(9) Uiso 1 1 d . . . . .
H3 H 0.690(3) 0.040(2) 0.768(2) 0.021(10) Uiso 1 1 d . . . . .
H10 H 0.092(3) 0.071(2) 0.741(3) 0.036(11) Uiso 1 1 d . . . . .
H6 H 0.427(3) -0.124(2) 0.577(2) 0.015(10) Uiso 1 1 d . . . . .
H13 H -0.132(3) 0.155(2) 0.517(3) 0.032(11) Uiso 1 1 d . . . . .
H5A H 0.597(3) -0.192(2) 0.644(3) 0.030(11) Uiso 1 1 d . . . . .
H2A H 0.528(3) 0.127(3) 0.175(3) 0.037(12) Uiso 1 1 d . . . . .
H17 H 0.045(3) 0.259(2) 0.023(2) 0.010(9) Uiso 1 1 d . . . . .
H4A H 0.713(3) 0.140(2) 0.242(3) 0.022(10) Uiso 1 1 d . . . . .
H16 H 0.180(3) 0.074(2) 0.453(2) 0.017(9) Uiso 1 1 d . . . . .
H19 H 0.158(3) 0.219(2) -0.089(3) 0.016(10) Uiso 1 1 d . . . . .
H18 H 0.066(3) 0.039(3) 0.126(3) 0.027(12) Uiso 1 1 d . . . . .
H3A H 0.638(3) 0.184(2) -0.088(3) 0.038(12) Uiso 1 1 d . . . . .
H5 H -0.263(4) 0.181(3) 0.711(4) 0.066(16) Uiso 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
Zn1 O7 2.265(3) . ?
Zn1 O2 2.007(3) 4_565 ?
Zn1 O6 2.067(3) . ?
Zn1 N2 2.062(3) . ?
Zn1 C15 2.483(4) . ?
Zn1 N1 2.066(3) 1_455 ?
O3 C9 1.372(4) . ?
O3 C8 1.437(4) . ?
O1 C1 1.247(4) . ?
O5 C12 1.332(4) . ?
O5 H5 0.96(5) . ?
O4 C12 1.212(4) . ?
C2 C7 1.412(5) . ?
C2 C3 1.399(5) . ?
C2 C1 1.512(5) . ?
O7 C15 1.243(5) . ?
O2 Zn1 2.007(3) 4_666 ?
O2 C1 1.270(4) . ?
C21 C22 1.503(5) . ?
C21 C20 1.389(5) . ?
C21 C19 1.377(5) . ?
O6 C15 1.268(5) . ?
C12 C11 1.493(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.537(5) . ?
N2 C17 1.330(5) . ?
N2 C18 1.340(5) . ?
C10 C11 1.387(5) . ?
C10 C9 1.397(5) . ?
C10 H10 1.02(4) . ?
C20 C18 1.364(5) . ?
C20 H20 0.92(3) . ?
C11 C13 1.391(5) . ?
C7 C6 1.385(5) . ?
C7 C8 1.502(5) . ?
C13 C14 1.378(5) . ?
C13 H13 0.94(4) . ?
C16 C9 1.388(5) . ?
C16 C14 1.390(5) . ?
C16 H16 0.98(3) . ?
C19 C17 1.368(5) . ?
C19 H19 0.79(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.99(4) . ?
C14 C15 1.504(5) . ?
C4 C5 1.384(6) . ?
C4 H4 0.95(3) . ?
C6 C5 1.386(6) . ?
C6 H6 0.90(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.527(5) . ?
C24 C1A 1.500(5) . ?
C5 H5A 1.02(4) . ?
C17 H17 0.87(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C18 H18 0.80(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1A C2A 1.388(5) . ?
C1A C3A 1.394(5) . ?
C2A C4A 1.382(5) . ?
C2A H2A 0.92(4) . ?
C3A C5A 1.374(5) . ?
C3A H3A 0.98(4) . ?
C5A N1 1.347(4) . ?
C5A H5AA 1.00(3) . ?
C4A N1 1.333(5) . ?
C4A H4A 0.88(4) . ?
N1 Zn1 2.066(3) 1_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
O7 Zn1 C15 29.89(11) . . ?
O2 Zn1 O7 132.80(10) 4_565 . ?
O2 Zn1 O6 105.42(11) 4_565 . ?
O2 Zn1 N2 103.32(11) 4_565 . ?
O2 Zn1 C15 121.67(12) 4_565 . ?
O2 Zn1 N1 94.83(11) 4_565 1_455 ?
O6 Zn1 O7 60.45(11) . . ?
O6 Zn1 C15 30.67(12) . . ?
N2 Zn1 O7 86.45(11) . . ?
N2 Zn1 O6 145.87(11) . . ?
N2 Zn1 C15 116.23(13) . . ?
N2 Zn1 N1 100.21(11) . 1_455 ?
N1 Zn1 O7 129.25(11) 1_455 . ?
N1 Zn1 O6 95.33(11) 1_455 . ?
N1 Zn1 C15 116.61(12) 1_455 . ?
C9 O3 C8 116.2(3) . . ?
C12 O5 H5 111(3) . . ?
C7 C2 C1 123.9(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 117.3(3) . . ?
C15 O7 Zn1 84.8(2) . . ?
C1 O2 Zn1 109.7(2) . 4_666 ?
C20 C21 C22 121.5(3) . . ?
C19 C21 C22 122.2(3) . . ?
C19 C21 C20 116.1(3) . . ?
C15 O6 Zn1 93.1(2) . . ?
O5 C12 C11 111.8(3) . . ?
O4 C12 O5 123.7(3) . . ?
O4 C12 C11 124.5(3) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.2(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C17 N2 Zn1 120.9(2) . . ?
C17 N2 C18 116.6(3) . . ?
C18 N2 Zn1 122.3(2) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 118(2) . . ?
C9 C10 H10 122(2) . . ?
C21 C20 H20 122(2) . . ?
C18 C20 C21 120.5(4) . . ?
C18 C20 H20 117(2) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 C13 120.0(3) . . ?
C13 C11 C12 120.7(3) . . ?
C2 C7 C8 125.2(3) . . ?
C6 C7 C2 118.0(3) . . ?
C6 C7 C8 116.8(3) . . ?
C11 C13 H13 116(2) . . ?
C14 C13 C11 119.8(3) . . ?
C14 C13 H13 124(2) . . ?
C9 C16 C14 119.5(3) . . ?
C9 C16 H16 123(2) . . ?
C14 C16 H16 118(2) . . ?
C21 C19 H19 120(3) . . ?
C17 C19 C21 120.2(4) . . ?
C17 C19 H19 120(3) . . ?
C2 C3 H3 119(2) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119(2) . . ?
O3 C9 C10 116.4(3) . . ?
O3 C9 C16 123.6(3) . . ?
C16 C9 C10 120.0(3) . . ?
C13 C14 C16 120.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C14 C15 119.1(3) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 119(2) . . ?
C5 C4 H4 122(2) . . ?
C7 C6 C5 122.8(4) . . ?
C7 C6 H6 120(2) . . ?
C5 C6 H6 117(2) . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C1A C24 H24A 108.8 . . ?
C1A C24 H24B 108.8 . . ?
C1A C24 C23 113.9(3) . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 O2 121.8(3) . . ?
O2 C1 C2 118.8(3) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5A 117(2) . . ?
C6 C5 H5A 124(2) . . ?
N2 C17 C19 123.6(4) . . ?
N2 C17 H17 115(2) . . ?
C19 C17 H17 122(2) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 C22 111.6(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O7 C15 Zn1 65.3(2) . . ?
O7 C15 O6 121.2(3) . . ?
O7 C15 C14 120.5(4) . . ?
O6 C15 Zn1 56.24(18) . . ?
O6 C15 C14 118.3(4) . . ?
C14 C15 Zn1 169.8(3) . . ?
N2 C18 C20 122.9(4) . . ?
N2 C18 H18 118(3) . . ?
C20 C18 H18 119(3) . . ?
O3 C8 C7 109.7(3) . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C2A C1A C24 121.3(3) . . ?
C2A C1A C3A 116.9(3) . . ?
C3A C1A C24 121.9(3) . . ?
C1A C2A H2A 120(2) . . ?
C4A C2A C1A 119.8(4) . . ?
C4A C2A H2A 120(3) . . ?
C1A C3A H3A 121(2) . . ?
C5A C3A C1A 119.7(3) . . ?
C5A C3A H3A 119(2) . . ?
C3A C5A H5AA 120.7(19) . . ?
N1 C5A C3A 123.4(3) . . ?
N1 C5A H5AA 116.0(19) . . ?
C2A C4A H4A 120(2) . . ?
N1 C4A C2A 123.3(3) . . ?
N1 C4A H4A 116(2) . . ?
C5A N1 Zn1 120.6(2) . 1_655 ?
C4A N1 Zn1 121.6(2) . 1_655 ?
C4A N1 C5A 116.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O7 C15 O6 6.4(4) . . . . ?
Zn1 O7 C15 C14 -170.4(3) . . . . ?
Zn1 O2 C1 O1 3.2(4) 4_666 . . . ?
Zn1 O2 C1 C2 -175.6(2) 4_666 . . . ?
Zn1 O6 C15 O7 -7.0(4) . . . . ?
Zn1 O6 C15 C14 169.9(3) . . . . ?
Zn1 N2 C17 C19 174.9(3) . . . . ?
Zn1 N2 C18 C20 -174.8(3) . . . . ?
O5 C12 C11 C10 172.7(3) . . . . ?
O5 C12 C11 C13 -6.7(5) . . . . ?
O4 C12 C11 C10 -7.5(6) . . . . ?
O4 C12 C11 C13 173.2(4) . . . . ?
C2 C7 C6 C5 -1.0(5) . . . . ?
C2 C7 C8 O3 -82.4(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C21 C22 C23 C24 -59.7(4) . . . . ?
C21 C20 C18 N2 0.6(6) . . . . ?
C21 C19 C17 N2 -0.7(6) . . . . ?
C12 C11 C13 C14 178.3(3) . . . . ?
C22 C21 C20 C18 174.7(3) . . . . ?
C22 C21 C19 C17 -174.6(3) . . . . ?
C10 C11 C13 C14 -1.1(5) . . . . ?
C20 C21 C22 C23 -70.5(4) . . . . ?
C20 C21 C19 C17 1.7(5) . . . . ?
C11 C10 C9 O3 -179.1(3) . . . . ?
C11 C10 C9 C16 -0.4(5) . . . . ?
C11 C13 C14 C16 1.2(5) . . . . ?
C11 C13 C14 C15 -177.3(3) . . . . ?
C7 C2 C3 C4 1.3(5) . . . . ?
C7 C2 C1 O1 -171.6(3) . . . . ?
C7 C2 C1 O2 7.2(5) . . . . ?
C7 C6 C5 C4 0.9(6) . . . . ?
C13 C14 C15 Zn1 64.2(18) . . . . ?
C13 C14 C15 O7 -174.0(4) . . . . ?
C13 C14 C15 O6 9.1(5) . . . . ?
C16 C14 C15 Zn1 -114.3(16) . . . . ?
C16 C14 C15 O7 7.5(5) . . . . ?
C16 C14 C15 O6 -169.4(3) . . . . ?
C19 C21 C22 C23 105.7(4) . . . . ?
C19 C21 C20 C18 -1.7(5) . . . . ?
C3 C2 C7 C6 -0.1(5) . . . . ?
C3 C2 C7 C8 -177.9(3) . . . . ?
C3 C2 C1 O1 6.0(5) . . . . ?
C3 C2 C1 O2 -175.2(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C9 O3 C8 C7 178.1(3) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C9 C10 C11 C13 0.7(5) . . . . ?
C9 C16 C14 C13 -0.9(5) . . . . ?
C9 C16 C14 C15 177.6(3) . . . . ?
C14 C16 C9 O3 179.1(3) . . . . ?
C14 C16 C9 C10 0.5(5) . . . . ?
C6 C7 C8 O3 99.8(4) . . . . ?
C24 C1A C2A C4A -178.8(3) . . . . ?
C24 C1A C3A C5A 178.8(3) . . . . ?
C1 C2 C7 C6 177.5(3) . . . . ?
C1 C2 C7 C8 -0.3(5) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
C17 N2 C18 C20 0.5(5) . . . . ?
C23 C24 C1A C2A -96.7(4) . . . . ?
C23 C24 C1A C3A 84.1(4) . . . . ?
C18 N2 C17 C19 -0.4(5) . . . . ?
C8 O3 C9 C10 -171.6(3) . . . . ?
C8 O3 C9 C16 9.8(5) . . . . ?
C8 C7 C6 C5 177.0(3) . . . . ?
C1A C24 C23 C22 -173.0(3) . . . . ?
C1A C2A C4A N1 1.0(6) . . . . ?
C1A C3A C5A N1 -1.1(6) . . . . ?
C2A C1A C3A C5A -0.3(5) . . . . ?
C2A C4A N1 Zn1 166.7(3) . . . 1_655 ?
C2A C4A N1 C5A -2.4(6) . . . . ?
C3A C1A C2A C4A 0.4(6) . . . . ?
C3A C5A N1 Zn1 -166.8(3) . . . 1_655 ?
C3A C5A N1 C4A 2.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
