# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_Zn_P_OH_2_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2242240'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H88 B2 N6 O2 Zn2'
_chemical_formula_weight         1149.78

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8666(12)
_cell_length_b                   11.7591(13)
_cell_length_c                   13.5100(14)
_cell_angle_alpha                69.809(4)
_cell_angle_beta                 72.122(4)
_cell_angle_gamma                69.657(4)
_cell_volume                     1484.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6611
_cell_measurement_theta_min      1.644
_cell_measurement_theta_max      28.384

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.858
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  Brukar_D8_Venture
_diffrn_measurement_method       Mo
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75219
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7330
_reflns_number_gt                6611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex 4 using Bruker Photon III Duo'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.2994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41825(2) 0.43420(2) 0.10917(2) 0.01849(8) Uani 1 1 d . . . . .
O1 O 0.42475(15) 0.48949(15) -0.04797(11) 0.0278(3) Uani 1 1 d D . . . .
N1 N 0.50892(17) 0.24123(15) 0.17334(13) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.31369(17) 0.53097(16) 0.23220(13) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.23230(17) 0.36951(16) 0.16090(13) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.23631(18) 0.17674(17) 0.85688(15) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.32225(19) 0.10230(18) 0.92779(15) 0.0215(3) Uani 1 1 d . . . . .
H2A H 0.416293 0.090085 0.901056 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2758(2) 0.04510(19) 1.03627(16) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.338198 -0.004736 1.081243 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1399(2) 0.0606(2) 1.07841(17) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.107934 0.020337 1.151576 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0507(2) 0.1365(2) 1.01143(18) 0.0345(5) Uani 1 1 d . . . . .
H5 H -0.043316 0.150270 1.039258 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0988(2) 0.1922(2) 0.90413(17) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.035645 0.243477 0.860195 0.035 Uiso 1 1 calc R U . . .
C7 C 0.44040(18) 0.17905(16) 0.67745(14) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.54529(18) 0.18281(17) 0.71560(14) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.523130 0.223709 0.770809 0.023 Uiso 1 1 calc R U . . .
C9 C 0.67996(19) 0.12937(17) 0.67616(15) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.747261 0.133236 0.705198 0.025 Uiso 1 1 calc R U . . .
C10 C 0.71627(19) 0.07034(17) 0.59440(16) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.807967 0.032333 0.567924 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6164(2) 0.06787(18) 0.55218(16) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.639722 0.029528 0.495117 0.029 Uiso 1 1 calc R U . . .
C12 C 0.48152(19) 0.12156(18) 0.59315(15) 0.0213(3) Uani 1 1 d . . . . .
H12 H 0.414954 0.118950 0.562568 0.026 Uiso 1 1 calc R U . . .
C13 C 0.26912(18) 0.39402(17) 0.70728(14) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.20379(19) 0.46040(18) 0.78582(16) 0.0230(4) Uani 1 1 d . . . . .
H14 H 0.167177 0.416404 0.856273 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1903(2) 0.58877(19) 0.76475(18) 0.0262(4) Uani 1 1 d . . . . .
H15 H 0.146699 0.629889 0.820688 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2405(2) 0.65602(18) 0.66213(18) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.228131 0.743993 0.646389 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3090(2) 0.59306(18) 0.58266(16) 0.0249(4) Uani 1 1 d . . . . .
H17 H 0.345794 0.637505 0.512454 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3238(2) 0.46440(18) 0.60622(15) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.373061 0.422622 0.551343 0.027 Uiso 1 1 calc R U . . .
C19 C 0.18464(18) 0.22797(17) 0.66405(14) 0.0194(3) Uani 1 1 d . . . . .
C20 C 0.1602(2) 0.11064(18) 0.68673(17) 0.0249(4) Uani 1 1 d . . . . .
H20 H 0.199611 0.042289 0.740291 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0809(2) 0.0900(2) 0.63431(18) 0.0271(4) Uani 1 1 d . . . . .
H21 H 0.068427 0.008762 0.651772 0.033 Uiso 1 1 calc R U . . .
C22 C 0.02019(19) 0.1879(2) 0.55670(16) 0.0250(4) Uani 1 1 d . . . . .
H22 H -0.034184 0.174747 0.520632 0.030 Uiso 1 1 calc R U . . .
C23 C 0.04062(19) 0.3052(2) 0.53296(15) 0.0239(4) Uani 1 1 d . . . . .
H23 H -0.000972 0.373671 0.480602 0.029 Uiso 1 1 calc R U . . .
C24 C 0.12159(19) 0.32377(18) 0.58518(15) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.134579 0.405060 0.566399 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6394(2) 0.2024(2) 0.10142(19) 0.0312(4) Uani 1 1 d . . . . .
H25A H 0.680201 0.112351 0.129310 0.047 Uiso 1 1 calc R U . . .
H25B H 0.698905 0.250439 0.098294 0.047 Uiso 1 1 calc R U . . .
H25C H 0.625755 0.218544 0.028841 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2052(2) 0.4722(2) 0.30032(16) 0.0260(4) Uani 1 1 d . . . . .
H26A H 0.139329 0.528549 0.343934 0.031 Uiso 1 1 calc R U . . .
H26B H 0.243468 0.392075 0.350555 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1343(2) 0.4464(2) 0.23317(17) 0.0259(4) Uani 1 1 d . . . . .
H27A H 0.067047 0.401221 0.281352 0.031 Uiso 1 1 calc R U . . .
H27B H 0.086468 0.527170 0.189321 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2726(2) 0.23485(19) 0.22107(16) 0.0249(4) Uani 1 1 d . . . . .
H28A H 0.211938 0.190487 0.217863 0.030 Uiso 1 1 calc R U . . .
H28B H 0.264312 0.228211 0.297777 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4162(2) 0.17345(18) 0.17302(16) 0.0247(4) Uani 1 1 d . . . . .
H29A H 0.442662 0.084664 0.215368 0.030 Uiso 1 1 calc R U . . .
H29B H 0.422817 0.174285 0.098036 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5321(2) 0.2089(2) 0.28296(18) 0.0291(4) Uani 1 1 d . . . . .
H30A H 0.573695 0.118265 0.306564 0.044 Uiso 1 1 calc R U . . .
H30B H 0.446213 0.231590 0.332750 0.044 Uiso 1 1 calc R U . . .
H30C H 0.591890 0.255296 0.282417 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4009(2) 0.5256(2) 0.29970(17) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.348692 0.575154 0.351582 0.043 Uiso 1 1 calc R U . . .
H31B H 0.475838 0.560189 0.253597 0.043 Uiso 1 1 calc R U . . .
H31C H 0.435979 0.437971 0.338678 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2540(2) 0.6651(2) 0.18136(18) 0.0301(4) Uani 1 1 d . . . . .
H32A H 0.189148 0.704728 0.236619 0.045 Uiso 1 1 calc R U . . .
H32B H 0.208329 0.671014 0.126787 0.045 Uiso 1 1 calc R U . . .
H32C H 0.325178 0.708242 0.147032 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1750(2) 0.3815(2) 0.07142(17) 0.0275(4) Uani 1 1 d . . . . .
H33A H 0.093757 0.351990 0.100222 0.041 Uiso 1 1 calc R U . . .
H33B H 0.240846 0.330496 0.024366 0.041 Uiso 1 1 calc R U . . .
H33C H 0.152286 0.469856 0.029894 0.041 Uiso 1 1 calc R U . . .
B1 B 0.2830(2) 0.24412(19) 0.72723(16) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.374(2) 0.476(2) -0.081(2) 0.027 Uiso 1 1 d 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 O1 1.9803(15) . ?
Zn1 O1 2.0212(15) 2_665 ?
Zn1 N1 2.1173(16) . ?
Zn1 N2 2.1437(17) . ?
Zn1 N3 2.2327(17) . ?
Zn1 Zn1 3.1298(5) 2_665 ?
N1 C25 1.474(3) . ?
N1 C30 1.475(3) . ?
N1 C29 1.488(2) . ?
N2 C26 1.475(3) . ?
N2 C31 1.478(3) . ?
N2 C32 1.481(3) . ?
N3 C33 1.467(2) . ?
N3 C27 1.486(3) . ?
N3 C28 1.486(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.406(3) . ?
C1 B1 1.652(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.386(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.407(2) . ?
C7 B1 1.643(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.398(3) . ?
C13 C14 1.401(3) . ?
C13 C18 1.402(3) . ?
C13 B1 1.648(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.389(3) . ?
C17 C18 1.395(3) . ?
C19 C24 1.399(2) . ?
C19 C20 1.407(3) . ?
C19 B1 1.650(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.393(3) . ?
C26 C27 1.513(3) . ?
C28 C29 1.515(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 77.09(7) . 2_665 ?
O1 Zn1 N1 116.11(7) . . ?
O1 Zn1 N1 103.38(6) 2_665 . ?
O1 Zn1 N2 130.95(7) . . ?
O1 Zn1 N2 98.26(6) 2_665 . ?
N1 Zn1 N2 112.48(7) . . ?
O1 Zn1 N3 97.14(6) . . ?
O1 Zn1 N3 172.75(6) 2_665 . ?
N1 Zn1 N3 83.04(6) . . ?
N2 Zn1 N3 82.12(6) . . ?
O1 Zn1 Zn1 39.01(4) . 2_665 ?
O1 Zn1 Zn1 38.08(4) 2_665 2_665 ?
N1 Zn1 Zn1 115.33(5) . 2_665 ?
N2 Zn1 Zn1 120.49(5) . 2_665 ?
N3 Zn1 Zn1 136.00(4) . 2_665 ?
Zn1 O1 Zn1 102.91(7) . 2_665 ?
C25 N1 C30 108.00(17) . . ?
C25 N1 C29 109.34(16) . . ?
C30 N1 C29 110.24(15) . . ?
C25 N1 Zn1 109.15(12) . . ?
C30 N1 Zn1 114.75(13) . . ?
C29 N1 Zn1 105.26(12) . . ?
C26 N2 C31 109.74(16) . . ?
C26 N2 C32 109.21(16) . . ?
C31 N2 C32 107.99(16) . . ?
C26 N2 Zn1 107.13(12) . . ?
C31 N2 Zn1 113.33(13) . . ?
C32 N2 Zn1 109.39(12) . . ?
C33 N3 C27 110.41(16) . . ?
C33 N3 C28 109.60(16) . . ?
C27 N3 C28 111.12(15) . . ?
C33 N3 Zn1 114.13(12) . . ?
C27 N3 Zn1 106.09(12) . . ?
C28 N3 Zn1 105.37(11) . . ?
C2 C1 C6 114.57(17) . . ?
C2 C1 B1 125.91(16) . . ?
C6 C1 B1 119.52(16) . . ?
C3 C2 C1 122.92(18) . . ?
C4 C3 C2 120.38(18) . . ?
C3 C4 C5 118.59(19) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 123.43(19) . . ?
C12 C7 C8 115.04(16) . . ?
C12 C7 B1 124.20(16) . . ?
C8 C7 B1 120.71(16) . . ?
C9 C8 C7 122.97(17) . . ?
C10 C9 C8 120.13(17) . . ?
C11 C10 C9 118.81(17) . . ?
C10 C11 C12 120.28(18) . . ?
C11 C12 C7 122.72(17) . . ?
C14 C13 C18 115.36(17) . . ?
C14 C13 B1 124.38(16) . . ?
C18 C13 B1 120.26(16) . . ?
C15 C14 C13 122.69(18) . . ?
C16 C15 C14 119.97(19) . . ?
C15 C16 C17 119.14(18) . . ?
C16 C17 C18 119.82(18) . . ?
C17 C18 C13 122.92(18) . . ?
C24 C19 C20 114.78(17) . . ?
C24 C19 B1 124.95(16) . . ?
C20 C19 B1 120.27(16) . . ?
C21 C20 C19 123.07(18) . . ?
C22 C21 C20 120.17(19) . . ?
C23 C22 C21 118.48(18) . . ?
C22 C23 C24 120.58(18) . . ?
C23 C24 C19 122.91(18) . . ?
N2 C26 C27 111.63(16) . . ?
N3 C27 C26 110.56(16) . . ?
N3 C28 C29 110.38(16) . . ?
N1 C29 C28 110.65(16) . . ?
C7 B1 C13 106.88(14) . . ?
C7 B1 C19 109.28(15) . . ?
C13 B1 C19 110.72(14) . . ?
C7 B1 C1 112.30(14) . . ?
C13 B1 C1 110.69(15) . . ?
C19 B1 C1 106.99(14) . . ?



_refine_diff_density_max         0.929
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.079
# start Validation Reply Form
_vrf_PLAT420_mo_Zn_P_OH_2_0m_a_a 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H2       .     Please Check 
RESPONSE: The hydroxide molecule occupies a cavity of the structure with 
no suitable acceptor atoms in its surroundings.

;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_zn_pmdta_no2_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2242241'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H27 N4 O3 Zn, Cl O4'
_chemical_formula_sum            'C10 H27 Cl N4 O7 Zn'
_chemical_formula_weight         416.17
_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'
Cl Cl 0.1484 0.1585 '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                   9.6272(4)
_cell_length_b                   11.9853(4)
_cell_length_c                   15.4192(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.4460(10)
_cell_angle_gamma                90
_cell_volume                     1749.66(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      42.081
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.348
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52058
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Photon III Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5028
_reflns_number_total             5294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex 4 using Bruker Photon III Duo'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.072
_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)+(0.0275P)²+0.6123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C00N(H00A,H00B,H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_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 0.26463(2) 0.30748(2) 0.29620(2) 0.01100(4) Uani 1 1 d . . . . .
Cl1 Cl 0.71663(2) 0.23844(2) 0.55241(2) 0.01688(5) Uani 1 1 d . . . . .
N2 N 0.44446(8) 0.41064(7) 0.30337(5) 0.01430(14) Uani 1 1 d . . . . .
O1 O 0.15493(8) 0.17161(6) 0.23206(5) 0.01844(14) Uani 1 1 d . . . . .
O3 O 0.37247(9) 0.19290(6) 0.39426(6) 0.02179(16) Uani 1 1 d . . . . .
H3 H 0.431212 0.216841 0.437252 0.033 Uiso 1 1 calc R U . . .
O7 O 0.56360(9) 0.23877(10) 0.54247(6) 0.0333(2) Uani 1 1 d . . . . .
O2 O 0.34420(9) 0.20101(7) 0.18670(6) 0.02364(16) Uani 1 1 d . . . . .
N4 N 0.11126(9) 0.35522(7) 0.37437(5) 0.01366(14) Uani 1 1 d . . . . .
O5 O 0.76038(10) 0.34030(7) 0.51667(6) 0.02998(19) Uani 1 1 d . . . . .
O6 O 0.77531(10) 0.23292(10) 0.64465(6) 0.0359(2) Uani 1 1 d . . . . .
N3 N 0.15918(9) 0.43235(7) 0.20466(5) 0.01390(14) Uani 1 1 d . . . . .
O4 O 0.76125(13) 0.14561(8) 0.50623(8) 0.0392(2) Uani 1 1 d . . . . .
C7 C 0.12594(12) 0.39670(9) 0.11149(6) 0.01997(19) Uani 1 1 d . . . . .
H7A H 0.213403 0.376217 0.091361 0.030 Uiso 1 1 calc R U . . .
H7B H 0.079877 0.458081 0.075240 0.030 Uiso 1 1 calc R U . . .
H7C H 0.062472 0.332140 0.106052 0.030 Uiso 1 1 calc R U . . .
C4 C 0.04883(11) 0.46177(8) 0.33586(7) 0.01670(17) Uani 1 1 d . . . . .
H4A H 0.112391 0.524381 0.358254 0.020 Uiso 1 1 calc R U . . .
H4B H -0.042890 0.474458 0.354686 0.020 Uiso 1 1 calc R U . . .
N1 N 0.23775(9) 0.14076(8) 0.18088(6) 0.01872(16) Uani 1 1 d . . . . .
C5 C 0.57613(10) 0.34943(10) 0.29693(8) 0.02098(19) Uani 1 1 d . . . . .
H5A H 0.599316 0.298101 0.346931 0.031 Uiso 1 1 calc R U . . .
H5B H 0.653561 0.402760 0.297894 0.031 Uiso 1 1 calc R U . . .
H5C H 0.562492 0.307002 0.241703 0.031 Uiso 1 1 calc R U . . .
C1 C 0.40949(11) 0.48559(9) 0.22552(7) 0.01828(18) Uani 1 1 d . . . . .
H1A H 0.422230 0.444568 0.171782 0.022 Uiso 1 1 calc R U . . .
H1B H 0.475165 0.549865 0.232855 0.022 Uiso 1 1 calc R U . . .
C3 C 0.02663(10) 0.45955(8) 0.23580(7) 0.01695(17) Uani 1 1 d . . . . .
H3A H -0.046153 0.403254 0.213074 0.020 Uiso 1 1 calc R U . . .
H3B H -0.008047 0.533308 0.212329 0.020 Uiso 1 1 calc R U . . .
C6 C 0.46944(11) 0.47704(9) 0.38591(7) 0.01853(18) Uani 1 1 d . . . . .
H6A H 0.384432 0.520108 0.390224 0.028 Uiso 1 1 calc R U . . .
H6B H 0.548781 0.528114 0.385379 0.028 Uiso 1 1 calc R U . . .
H6C H 0.491624 0.426775 0.436663 0.028 Uiso 1 1 calc R U . . .
C8 C -0.00004(11) 0.26814(9) 0.36519(7) 0.01933(19) Uani 1 1 d . . . . .
H8A H -0.040544 0.257918 0.302659 0.029 Uiso 1 1 calc R U . . .
H8B H -0.074405 0.291319 0.397140 0.029 Uiso 1 1 calc R U . . .
H8C H 0.041350 0.197670 0.389714 0.029 Uiso 1 1 calc R U . . .
C9 C 0.16454(12) 0.37164(9) 0.46981(6) 0.01986(19) Uani 1 1 d . . . . .
H9A H 0.210045 0.302925 0.495119 0.030 Uiso 1 1 calc R U . . .
H9B H 0.085531 0.390102 0.499330 0.030 Uiso 1 1 calc R U . . .
H9C H 0.233315 0.432744 0.478120 0.030 Uiso 1 1 calc R U . . .
C2 C 0.25861(11) 0.52789(8) 0.21424(7) 0.01786(18) Uani 1 1 d . . . . .
H2A H 0.246900 0.573055 0.266195 0.021 Uiso 1 1 calc R U . . .
H2B H 0.237651 0.576059 0.161325 0.021 Uiso 1 1 calc R U . . .
C00N C 0.33571(12) 0.08013(9) 0.41096(7) 0.02138(19) Uani 1 1 d . . . . .
H00A H 0.291434 0.044802 0.355488 0.032 Uiso 1 1 calc R U . . .
H00B H 0.269404 0.079682 0.452261 0.032 Uiso 1 1 calc R U . . .
H00C H 0.421129 0.038749 0.436564 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.1140(8) . ?
Zn1 O1 2.0896(8) . ?
Zn1 O3 2.1634(8) . ?
Zn1 O2 2.3526(9) . ?
Zn1 N4 2.1461(8) . ?
Zn1 N3 2.1779(8) . ?
Cl1 O7 1.4533(9) . ?
Cl1 O5 1.4339(9) . ?
Cl1 O6 1.4335(9) . ?
Cl1 O4 1.4284(9) . ?
N2 C5 1.4834(13) . ?
N2 C1 1.4881(13) . ?
N2 C6 1.4832(13) . ?
O1 N1 1.2741(12) . ?
O3 H3 0.8400 . ?
O3 C00N 1.4323(13) . ?
O2 N1 1.2435(12) . ?
N4 C4 1.4884(13) . ?
N4 C8 1.4840(13) . ?
N4 C9 1.4812(12) . ?
N3 C7 1.4772(12) . ?
N3 C3 1.4790(13) . ?
N3 C2 1.4826(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5188(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5185(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N H00C 0.9800 . ?

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
N2 Zn1 O3 92.87(3) . . ?
N2 Zn1 O2 89.12(3) . . ?
N2 Zn1 N4 117.07(3) . . ?
N2 Zn1 N3 85.01(3) . . ?
O1 Zn1 N2 145.02(3) . . ?
O1 Zn1 O3 88.48(3) . . ?
O1 Zn1 O2 55.95(3) . . ?
O1 Zn1 N4 97.66(3) . . ?
O1 Zn1 N3 95.31(3) . . ?
O3 Zn1 O2 88.85(3) . . ?
O3 Zn1 N3 175.84(3) . . ?
N4 Zn1 O3 93.93(3) . . ?
N4 Zn1 O2 153.43(3) . . ?
N4 Zn1 N3 83.88(3) . . ?
N3 Zn1 O2 94.69(3) . . ?
O5 Cl1 O7 108.66(6) . . ?
O6 Cl1 O7 108.33(6) . . ?
O6 Cl1 O5 109.29(7) . . ?
O4 Cl1 O7 109.90(7) . . ?
O4 Cl1 O5 109.61(6) . . ?
O4 Cl1 O6 111.02(7) . . ?
C5 N2 Zn1 114.13(6) . . ?
C5 N2 C1 108.40(8) . . ?
C1 N2 Zn1 104.33(6) . . ?
C6 N2 Zn1 111.25(6) . . ?
C6 N2 C5 108.37(8) . . ?
C6 N2 C1 110.25(8) . . ?
N1 O1 Zn1 101.53(6) . . ?
Zn1 O3 H3 120.3 . . ?
C00N O3 Zn1 128.44(7) . . ?
C00N O3 H3 109.5 . . ?
N1 O2 Zn1 89.74(6) . . ?
C4 N4 Zn1 105.90(6) . . ?
C8 N4 Zn1 108.50(6) . . ?
C8 N4 C4 109.46(8) . . ?
C9 N4 Zn1 116.34(6) . . ?
C9 N4 C4 108.93(8) . . ?
C9 N4 C8 107.59(8) . . ?
C7 N3 Zn1 115.14(6) . . ?
C7 N3 C3 109.39(8) . . ?
C7 N3 C2 110.03(8) . . ?
C3 N3 Zn1 105.62(6) . . ?
C3 N3 C2 112.14(8) . . ?
C2 N3 Zn1 104.45(6) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C4 H4A 109.4 . . ?
N4 C4 H4B 109.4 . . ?
N4 C4 C3 111.25(8) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
O2 N1 O1 112.76(9) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
N2 C1 C2 111.45(8) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N3 C3 C4 111.28(8) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C2 C1 109.90(8) . . ?
N3 C2 H2A 109.7 . . ?
N3 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O3 C00N H00A 109.5 . . ?
O3 C00N H00B 109.5 . . ?
O3 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C1 C2 43.09(9) . . . . ?
Zn1 O1 N1 O2 -1.46(10) . . . . ?
Zn1 O2 N1 O1 1.27(8) . . . . ?
Zn1 N4 C4 C3 39.67(9) . . . . ?
Zn1 N3 C3 C4 38.00(9) . . . . ?
Zn1 N3 C2 C1 38.52(9) . . . . ?
N2 C1 C2 N3 -58.08(11) . . . . ?
N4 C4 C3 N3 -54.78(11) . . . . ?
C7 N3 C3 C4 162.48(8) . . . . ?
C7 N3 C2 C1 -85.60(10) . . . . ?
C5 N2 C1 C2 165.08(8) . . . . ?
C3 N3 C2 C1 152.41(8) . . . . ?
C6 N2 C1 C2 -76.45(10) . . . . ?
C8 N4 C4 C3 -77.11(10) . . . . ?
C9 N4 C4 C3 165.51(8) . . . . ?
C2 N3 C3 C4 -75.17(10) . . . . ?

_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_mo_zn_p_no2_koh_bph4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2242242'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H46.5 N6.75 O3 Zn2, 2(C24 H20 B), C2 H3 N, 0.25(H2 O)'
_chemical_formula_sum            'C68 H90 B2 N7.75 O3.25 Zn2'
_chemical_formula_weight         1220.33
_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'
B B 0.0013 0.0007 '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                   13.7304(6)
_cell_length_b                   18.0171(7)
_cell_length_c                   26.2207(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.764(2)
_cell_angle_gamma                90
_cell_volume                     6453.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9329
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.779
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9287.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2593
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.254
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            266499
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon III Duo'
_diffrn_measurement_method       ?
_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                13473
_reflns_number_total             15979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex 4 using Bruker Photon III Duo'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         15979
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+7.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1487
_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 C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N7-C10 \\sim N7-C73
 with sigma of 0.02
 N7-C11 \\sim N7-C0
 with sigma of 0.04
 N6-C11 \\sim N6-C0
 with sigma of 0.02
 C10-C11 \\sim C73-C0
 with sigma of 0.02
 N6-C10 \\sim N6-C73
 with sigma of 0.04
 C12-C0 \\sim C74-C0
 with sigma of 0.02
 N6-C13 \\sim N6-C69
 with sigma of 0.04
 N5-C13 \\sim N5-C69
 with sigma of 0.02
 N5-C12 \\sim N5-C74
 with sigma of 0.04
 N6-C12 \\sim N6-C74
 with sigma of 0.02
 C13-C0 \\sim C69-C0
 with sigma of 0.04
 C13-C12 \\sim C69-C74
 with sigma of 0.02
 N7-C10 \\sim N5A-C10
 with sigma of 0.02
 C15-C14 \\sim C15-C75
 with sigma of 0.04
 N7-C15 \\sim N5A-C15
 with sigma of 0.02
 Zn2-C14 \\sim Zn2-C75
 with sigma of 0.04
 N7-C14 \\sim N5A-C75
 with sigma of 0.02
 C10-C14 \\sim C10-C75
 with sigma of 0.04
 N7-C73 \\sim N5A-C73
 with sigma of 0.02
 C14-C73 \\sim C75-C73
 with sigma of 0.04
 Zn2-N7 \\sim Zn2-N5A
 with sigma of 0.02
 N2B-C1 \\sim N2B-C6A
 with sigma of 0.02
 N3-C1 \\sim N3-C6A
 with sigma of 0.04
 N3-C2 \\sim N3-C72
 with sigma of 0.02
 C2-C1 \\sim C72-C6A
 with sigma of 0.02
 N3-C4 \\sim N3-C02C
 with sigma of 0.04
 N4-C3 \\sim N4-C01W
 with sigma of 0.04
 N3-C3 \\sim N3-C01W
 with sigma of 0.02
 N2B-C2 \\sim N2B-C72
 with sigma of 0.04
 N4-C4 \\sim N4-C02C
 with sigma of 0.02
 C3-C4 \\sim C01W-C02C
 with sigma of 0.02
 C40-C42 \\sim C17A-C19A
 with sigma of 0.04
 C43-C44 \\sim C20A-C21A
 with sigma of 0.02
 C40-C44 \\sim C17A-C21A
 with sigma of 0.04
 C39-C43 \\sim C00{-C20A
 with sigma of 0.04
 C39-C41 \\sim C00{-C18A
 with sigma of 0.04
 B2-C44 \\sim B2-C21A
 with sigma of 0.04
 C40-B2 \\sim C17A-B2
 with sigma of 0.04
 C39-C40 \\sim C00{-C17A
 with sigma of 0.02
 C39-B2 \\sim C00{-B2
 with sigma of 0.02
 C39-C44 \\sim C00{-C21A
 with sigma of 0.02
 C41-C43 \\sim C18A-C20A
 with sigma of 0.04
 C42-C44 \\sim C19A-C21A
 with sigma of 0.04
 C40-C41 \\sim C17A-C18A
 with sigma of 0.02
 C41-C42 \\sim C18A-C19A
 with sigma of 0.02
 C42-C43 \\sim C19A-C20A
 with sigma of 0.02
 Zn1-O2 \\sim Zn1-O1A
 with sigma of 0.02
 Zn2-O3 \\sim Zn2-O3A
 with sigma of 0.02
 O3-N1 \\sim O3A-N1
 with sigma of 0.02
 N1-O2 \\sim N1-O1A
 with sigma of 0.02
 Zn2-H3AA \\sim Zn2-H3AB
 with sigma of 0.02
3. Rigid bond restraints
 O3A, O3, N1, O2, O1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3A \\sim O3 \\sim O2 \\sim O1A \\sim N1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C21A)=Sof(H21A)=Sof(C00{)=Sof(C17A)=Sof(H17D)=Sof(C18A)=Sof(H18D)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(H44)=FVAR(1)
 Fixed Sof: O3(0.75) N7(0.5) N2B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C5B(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5) C4(0.5) H4A(0.5) H4B(0.5) C0(0.5)
 H0A(0.5) H0B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) N5A(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) C02C(0.5) H02A(0.5) H02B(0.5) C01W(0.5) H01A(0.5)
 H01B(0.5) C72(0.5) H72A(0.5) H72B(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5) N1(0.75)
 O2(0.75) O3A(0.25) H3AA(0.25) H3AB(0.25) O1A(0.25) H1AA(0.25) H1AB(0.25)
 O2A(0.25) H2AA(0.25) H2AB(0.25) C5A(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) N2(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
6.a Riding coordinates:
 O3A(H3AA,H3AB), O1A(H1AA,H1AB), O2A(H2AA,H2AB)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B),
 C2(H2A,H2B), C4(H4A,H4B), C0(H0A,H0B), C73(H73A,H73B), C69(H69A,H69B),
 C74(H74A,H74B), C1(H1A,H1B), C02C(H02A,H02B), C01W(H01A,H01B), C72(H72A,H72B),
 C6A(H6AA,H6AB)
6.c Me refined with riding coordinates:
 C6B(H6BA,H6BB,H6BC), C17(H17A,H17B,H17C), C5B(H5BA,H5BB,H5BC), C5A(H5AA,H5AB,
 H5AC), C5(H5A,H5B,H5C)
6.d Aromatic/amide H refined with riding coordinates:
 C62(H62), C58(H58), C56(H56), C61(H61), C60(H60), C52(H52), C32(H32),
 C31(H31), C38(H38), C46(H46), C59(H59), C29(H29), C28(H28), C25(H25), C36(H36),
  C55(H55), C26(H26), C47(H47), C24(H24), C64(H64), C40(H40), C68(H68),
 C41(H41), C48(H48), C42(H42), C50(H50), C43(H43), C22(H22), C34(H34), C37(H37),
  C54(H54), C66(H66), C67(H67), C53(H53), C35(H35), C65(H65), C49(H49),
 C23(H23), C44(H44), C30(H30), C21A(H21A), C17A(H17D), C18A(H18D), C19A(H19A),
 C20A(H20A)
6.e Idealised Me refined as rotating group:
 C19(H19B,H19C,H19D), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C18(H18A,H18B,
 H18C), C8(H8A,H8B,H8C), C15(H15D,H15E,H15F), C15(H15A,H15B,H15C), C9(H9A,H9B,
 H9C), C14(H14A,H14B,H14C), C75(H75A,H75B,H75C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C)
;
_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 0.76094(2) 0.23930(2) 0.59337(2) 0.03706(9) Uani 1 1 d D . . . .
Zn2 Zn 0.66859(2) 0.41632(2) 0.61792(2) 0.03843(9) Uani 1 1 d D . . . .
O3 O 0.5778(3) 0.3689(3) 0.56035(17) 0.0532(9) Uani 0.75 1 d D U P A 1
O1 O 0.75985(13) 0.33469(10) 0.62865(8) 0.0384(4) Uani 1 1 d . . . . .
N7 N 0.5499(8) 0.4175(8) 0.6658(5) 0.100(5) Uani 0.5 1 d D U P A 1
N5 N 0.7030(2) 0.50310(15) 0.56625(10) 0.0533(6) Uani 1 1 d D . . . .
N6 N 0.7353(2) 0.49894(14) 0.67450(10) 0.0541(6) Uani 1 1 d D . . . .
N3 N 0.91529(17) 0.21080(12) 0.62096(8) 0.0389(5) Uani 1 1 d D . . . .
N2B N 0.7201(14) 0.1432(12) 0.6386(8) 0.043(3) Uani 0.5 1 d . . P B 2
N4 N 0.8142(2) 0.21539(14) 0.51927(9) 0.0505(6) Uani 1 1 d D . . . .
C45 C 0.13416(17) 0.47092(14) 0.61100(9) 0.0344(5) Uani 1 1 d . . . . .
C62 C 0.27496(19) 0.48194(14) 0.73874(9) 0.0362(5) Uani 1 1 d . . . . .
H62 H 0.325489 0.513962 0.729753 0.043 Uiso 1 1 calc R U . . .
C58 C 0.11302(19) 0.43489(15) 0.72495(10) 0.0395(5) Uani 1 1 d . . . . .
H58 H 0.050266 0.434063 0.706052 0.047 Uiso 1 1 calc R U . . .
C56 C 0.2911(2) 0.63771(15) 0.67972(10) 0.0404(5) Uani 1 1 d . . . . .
H56 H 0.260295 0.644244 0.710279 0.048 Uiso 1 1 calc R U . . .
C61 C 0.2940(2) 0.43463(15) 0.78094(9) 0.0425(6) Uani 1 1 d . . . . .
H61 H 0.356707 0.434723 0.799893 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2218(2) 0.38789(15) 0.79502(10) 0.0468(6) Uani 1 1 d . . . . .
H60 H 0.234250 0.355990 0.823776 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3024(2) 0.57810(15) 0.60039(10) 0.0420(6) Uani 1 1 d . . . . .
H52 H 0.281069 0.541872 0.575417 0.050 Uiso 1 1 calc R U . . .
C32 C 0.13432(18) 0.01808(18) 0.65678(9) 0.0454(6) Uani 1 1 d . . . . .
H32 H 0.173617 0.037521 0.685592 0.055 Uiso 1 1 calc R U . . .
C31 C 0.04764(18) -0.01698(17) 0.66517(9) 0.0424(6) Uani 1 1 d . . . . .
H31 H 0.029472 -0.021419 0.699059 0.051 Uiso 1 1 calc R U . . .
C38 C 0.39645(18) 0.11844(14) 0.67728(10) 0.0384(5) Uani 1 1 d . . . . .
H38 H 0.442852 0.081909 0.669815 0.046 Uiso 1 1 calc R U . . .
C63 C 0.07131(18) 0.59271(14) 0.66085(10) 0.0378(5) Uani 1 1 d . . . . .
C46 C 0.05197(19) 0.47063(15) 0.57482(9) 0.0400(5) Uani 1 1 d . . . . .
H46 H 0.003619 0.507907 0.576953 0.048 Uiso 1 1 calc R U . . .
N8 N 0.8059(2) 0.30836(15) 0.74744(10) 0.0600(7) Uani 1 1 d . . . . .
C59 C 0.1306(2) 0.38788(16) 0.76679(10) 0.0451(6) Uani 1 1 d . . . . .
H59 H 0.080412 0.355784 0.776087 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0169(2) -0.03843(15) 0.57597(10) 0.0451(6) Uani 1 1 d . . . . .
H29 H -0.023373 -0.057443 0.547354 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1046(2) -0.00378(15) 0.56856(9) 0.0415(6) Uani 1 1 d . . . . .
H28 H 0.122955 -0.000539 0.534641 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4313(2) -0.11293(17) 0.64325(11) 0.0471(6) Uani 1 1 d . . . . .
H25 H 0.432542 -0.147746 0.670519 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2637(6) 0.1006(4) 0.5427(2) 0.0280(14) Uani 0.590(4) 1 d D . P C 1
C36 C 0.3554(2) 0.22127(17) 0.72975(11) 0.0491(7) Uani 1 1 d . . . . .
H36 H 0.371643 0.254310 0.757550 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3698(2) 0.68226(15) 0.67174(11) 0.0466(6) Uani 1 1 d . . . . .
H55 H 0.393003 0.717454 0.697067 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3609(2) -0.05779(18) 0.63850(10) 0.0478(7) Uani 1 1 d . . . . .
H26 H 0.313924 -0.056784 0.662740 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8168(2) 0.30732(15) 0.79096(11) 0.0460(6) Uani 1 1 d . . . . .
C47 C 0.0380(2) 0.41810(17) 0.53587(10) 0.0467(6) Uani 1 1 d . . . . .
H47 H -0.018775 0.420560 0.512028 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4991(2) -0.11716(15) 0.60858(13) 0.0497(7) Uani 1 1 d . . . . .
H24 H 0.547195 -0.155222 0.610987 0.060 Uiso 1 1 calc R U . . .
C64 C 0.0316(2) 0.61016(16) 0.70599(11) 0.0453(6) Uani 1 1 d . . . . .
H64 H 0.052323 0.582775 0.736097 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2620(3) 0.0616(2) 0.49713(14) 0.0337(9) Uani 0.590(4) 1 d D . P C 1
H40 H 0.269595 0.009171 0.498799 0.040 Uiso 0.590(4) 1 calc R U P C 1
C68 C 0.0357(2) 0.63508(16) 0.61776(12) 0.0480(6) Uani 1 1 d . . . . .
H68 H 0.061020 0.625766 0.585953 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2498(3) 0.0948(3) 0.44902(15) 0.0387(10) Uani 0.590(4) 1 d D . P C 1
H41 H 0.249850 0.065364 0.418978 0.046 Uiso 0.590(4) 1 calc R U P C 1
C48 C 0.1053(2) 0.36284(17) 0.53155(11) 0.0499(7) Uani 1 1 d . . . . .
H48 H 0.096202 0.327385 0.504675 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2379(5) 0.1697(3) 0.44510(19) 0.0501(13) Uani 0.590(4) 1 d D . P C 1
H42 H 0.230867 0.193095 0.412460 0.060 Uiso 0.590(4) 1 calc R U P C 1
C50 C 0.1994(2) 0.41231(16) 0.60576(11) 0.0475(6) Uani 1 1 d . . . . .
H50 H 0.255314 0.408340 0.630045 0.057 Uiso 1 1 calc R U . . .
C43 C 0.2361(6) 0.2103(3) 0.4884(2) 0.0675(19) Uani 0.590(4) 1 d D . P C 1
H43 H 0.224898 0.262257 0.486064 0.081 Uiso 0.590(4) 1 calc R U P C 1
C22 C 0.4249(2) -0.01006(16) 0.56649(14) 0.0584(9) Uani 1 1 d . . . . .
H22 H 0.424859 0.024767 0.539290 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2440(2) 0.1778(2) 0.66025(12) 0.0588(9) Uani 1 1 d . . . . .
H34 H 0.182329 0.182781 0.640578 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8302(2) 0.3060(2) 0.84633(11) 0.0549(7) Uani 1 1 d . . . . .
H19B H 0.859047 0.258445 0.857962 0.082 Uiso 1 1 calc R U . . .
H19C H 0.766731 0.312241 0.859843 0.082 Uiso 1 1 calc R U . . .
H19D H 0.874010 0.346541 0.858731 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4204(2) 0.16710(17) 0.71806(12) 0.0494(7) Uani 1 1 d . . . . .
H37 H 0.481915 0.162816 0.737895 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4149(2) 0.67619(17) 0.62736(13) 0.0524(7) Uani 1 1 d . . . . .
H54 H 0.468764 0.707192 0.621667 0.063 Uiso 1 1 calc R U . . .
C66 C -0.0708(2) 0.70582(17) 0.66546(15) 0.0635(9) Uani 1 1 d . . . . .
H66 H -0.118270 0.743869 0.667138 0.076 Uiso 1 1 calc R U . . .
C67 C -0.0346(2) 0.68968(17) 0.61993(14) 0.0583(8) Uani 1 1 d . . . . .
H67 H -0.057881 0.716042 0.589766 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3806(2) 0.62421(18) 0.59135(12) 0.0540(7) Uani 1 1 d . . . . .
H53 H 0.410154 0.619775 0.560259 0.065 Uiso 1 1 calc R U . . .
C35 C 0.2669(2) 0.2268(2) 0.70061(13) 0.0625(9) Uani 1 1 d . . . . .
H35 H 0.221364 0.264012 0.708015 0.075 Uiso 1 1 calc R U . . .
C65 C -0.0377(2) 0.66630(18) 0.70893(14) 0.0582(8) Uani 1 1 d . . . . .
H65 H -0.061991 0.677318 0.740740 0.070 Uiso 1 1 calc R U . . .
B2 B 0.27428(18) 0.06402(16) 0.59957(9) 0.0322(5) Uani 1 1 d D . . . .
B1 B 0.16004(19) 0.53240(15) 0.65655(10) 0.0328(5) Uani 1 1 d . . . . .
C49 C 0.1867(2) 0.35975(18) 0.56704(12) 0.0529(7) Uani 1 1 d . . . . .
H49 H 0.233916 0.321634 0.564926 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8344(2) 0.48193(18) 0.69710(12) 0.0541(7) Uani 1 1 d . . . . .
H16A H 0.833455 0.436157 0.717240 0.081 Uiso 1 1 calc R U . . .
H16B H 0.858788 0.522869 0.719448 0.081 Uiso 1 1 calc R U . . .
H16C H 0.877342 0.475343 0.669776 0.081 Uiso 1 1 calc R U . . .
C7 C 0.9720(2) 0.26878(16) 0.64927(12) 0.0487(6) Uani 1 1 d . . . . .
H7A H 0.974179 0.312994 0.627647 0.073 Uiso 1 1 calc R U . . .
H7B H 1.038694 0.250945 0.658923 0.073 Uiso 1 1 calc R U . . .
H7C H 0.941036 0.281332 0.680251 0.073 Uiso 1 1 calc R U . . .
C6B C 0.6617(14) 0.1648(9) 0.6710(8) 0.072(6) Uani 0.5 1 d . . P B 2
H6BA H 0.605585 0.190392 0.652772 0.108 Uiso 0.5 1 calc R U P B 2
H6BB H 0.638656 0.121638 0.689098 0.108 Uiso 0.5 1 calc R U P B 2
H6BC H 0.696307 0.198783 0.695724 0.108 Uiso 0.5 1 calc R U P B 2
C23 C 0.4960(3) -0.0656(2) 0.57058(18) 0.0801(14) Uani 1 1 d . . . . .
H23 H 0.543044 -0.067518 0.546410 0.096 Uiso 1 1 calc R U . . .
C13 C 0.7605(6) 0.5607(4) 0.6004(3) 0.044(2) Uani 0.5 1 d D . P D 1
H13A H 0.829483 0.544579 0.607131 0.052 Uiso 0.5 1 calc R U P D 1
H13B H 0.759500 0.608953 0.582275 0.052 Uiso 0.5 1 calc R U P D 1
C18 C 0.7725(3) 0.4735(2) 0.53324(13) 0.0703(10) Uani 1 1 d . . . . .
H18A H 0.828375 0.451873 0.554336 0.105 Uiso 1 1 calc R U . . .
H18B H 0.795467 0.513522 0.512150 0.105 Uiso 1 1 calc R U . . .
H18C H 0.740643 0.435065 0.510962 0.105 Uiso 1 1 calc R U . . .
C12 C 0.7185(7) 0.5696(5) 0.6486(3) 0.061(3) Uani 0.5 1 d D . P D 1
H12A H 0.751196 0.610358 0.669090 0.074 Uiso 0.5 1 calc R U P D 1
H12B H 0.647549 0.580516 0.642722 0.074 Uiso 0.5 1 calc R U P D 1
C3 C 0.9715(5) 0.2065(4) 0.5727(2) 0.0418(14) Uani 0.5 1 d D . P E 1
H3A H 1.032791 0.177806 0.580031 0.050 Uiso 0.5 1 calc R U P E 1
H3B H 0.988158 0.256926 0.561269 0.050 Uiso 0.5 1 calc R U P E 1
C10 C 0.5666(5) 0.4855(5) 0.7008(4) 0.0492(18) Uani 0.5 1 d D . P A 1
H10A H 0.547057 0.531171 0.681392 0.059 Uiso 0.5 1 calc R U P A 1
H10B H 0.526041 0.481444 0.729863 0.059 Uiso 0.5 1 calc R U P A 1
C8 C 0.7411(12) 0.1706(9) 0.4814(5) 0.064(3) Uani 0.5 1 d . . P F 1
H8A H 0.715350 0.128454 0.499448 0.095 Uiso 0.5 1 calc R U P F 1
H8B H 0.775240 0.152434 0.452798 0.095 Uiso 0.5 1 calc R U P F 1
H8C H 0.686952 0.202981 0.468227 0.095 Uiso 0.5 1 calc R U P F 1
C15 C 0.5514(4) 0.3483(3) 0.6943(2) 0.0951(16) Uani 1 1 d D . . . .
H15D H 0.510149 0.314746 0.672092 0.143 Uiso 0.5 1 calc R U P A 2
H15E H 0.523348 0.354382 0.726971 0.143 Uiso 0.5 1 calc R U P A 2
H15F H 0.617443 0.327443 0.700628 0.143 Uiso 0.5 1 calc R U P A 2
H15A H 0.545923 0.306490 0.670308 0.143 Uiso 0.5 1 calc R U P A 1
H15B H 0.496354 0.347337 0.715349 0.143 Uiso 0.5 1 calc R U P A 1
H15C H 0.613049 0.344484 0.716504 0.143 Uiso 0.5 1 calc R U P A 1
C17 C 0.6179(4) 0.5289(3) 0.5344(2) 0.119(2) Uani 1 1 d . . . . .
H17A H 0.570173 0.549065 0.556072 0.178 Uiso 0.5 1 calc R U P G 1
H17B H 0.637335 0.567697 0.511264 0.178 Uiso 0.5 1 calc R U P G 1
H17C H 0.588481 0.487362 0.514180 0.178 Uiso 0.5 1 calc R U P G 1
C44 C 0.2508(5) 0.1762(3) 0.53703(18) 0.0573(15) Uani 0.590(4) 1 d D . P C 1
H44 H 0.251854 0.206284 0.566833 0.069 Uiso 0.590(4) 1 calc R U P C 1
C11 C 0.6739(5) 0.4897(4) 0.7208(2) 0.0436(14) Uani 0.5 1 d D . P A 1
H11A H 0.693717 0.443898 0.739926 0.052 Uiso 0.5 1 calc R U P A 1
H11B H 0.685234 0.532479 0.744395 0.052 Uiso 0.5 1 calc R U P A 1
C2 C 0.9181(5) 0.1380(3) 0.6448(2) 0.0437(15) Uani 0.5 1 d D . P B 1
H2A H 0.978888 0.131870 0.668065 0.052 Uiso 0.5 1 calc R U P B 1
H2B H 0.915544 0.098570 0.618362 0.052 Uiso 0.5 1 calc R U P B 1
C9 C 0.8355(11) 0.2827(10) 0.4959(7) 0.075(4) Uani 0.5 1 d . . P F 1
H9A H 0.774897 0.310933 0.487839 0.112 Uiso 0.5 1 calc R U P F 1
H9B H 0.865419 0.272563 0.464216 0.112 Uiso 0.5 1 calc R U P F 1
H9C H 0.881014 0.311550 0.519270 0.112 Uiso 0.5 1 calc R U P F 1
C14 C 0.4534(5) 0.4200(5) 0.6392(4) 0.066(2) Uani 0.5 1 d D . P A 1
H14A H 0.441831 0.469143 0.623779 0.099 Uiso 0.5 1 calc R U P A 1
H14B H 0.404997 0.410521 0.663486 0.099 Uiso 0.5 1 calc R U P A 1
H14C H 0.447525 0.382092 0.612314 0.099 Uiso 0.5 1 calc R U P A 1
C5B C 0.6533(5) 0.0904(3) 0.6039(2) 0.0476(13) Uani 0.5 1 d . . P B 2
H5BA H 0.690300 0.069911 0.577104 0.071 Uiso 0.5 1 calc R U P B 2
H5BB H 0.630626 0.049833 0.624642 0.071 Uiso 0.5 1 calc R U P B 2
H5BC H 0.596714 0.118098 0.588036 0.071 Uiso 0.5 1 calc R U P B 2
C4 C 0.9009(5) 0.1668(4) 0.5306(2) 0.0527(17) Uani 0.5 1 d D . P E 1
H4A H 0.934150 0.158863 0.499293 0.063 Uiso 0.5 1 calc R U P E 1
H4B H 0.880675 0.117911 0.543259 0.063 Uiso 0.5 1 calc R U P E 1
C57 C 0.18425(17) 0.48367(13) 0.70940(8) 0.0327(5) Uani 1 1 d . . . . .
C51 C 0.25452(17) 0.58322(13) 0.64476(8) 0.0322(4) Uani 1 1 d . . . . .
C27 C 0.16746(16) 0.02657(13) 0.60839(8) 0.0301(4) Uani 1 1 d . . . . .
C30 C -0.01244(18) -0.04548(14) 0.62459(9) 0.0359(5) Uani 1 1 d . . . . .
H30 H -0.072305 -0.069293 0.629924 0.043 Uiso 1 1 calc R U . . .
C33 C 0.30684(17) 0.12151(14) 0.64710(8) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.35450(15) -0.00356(13) 0.60034(8) 0.0307(4) Uani 1 1 d . . . . .
C0 C 0.6668(8) 0.5238(6) 0.7066(5) 0.101(4) Uani 0.5 1 d D . P A 2
H0A H 0.631424 0.567472 0.691178 0.121 Uiso 0.5 1 calc R U P A 2
H0B H 0.700414 0.538561 0.740223 0.121 Uiso 0.5 1 calc R U P A 2
C73 C 0.5980(12) 0.4636(6) 0.7133(5) 0.099(5) Uani 0.5 1 d D . P A 2
H73A H 0.631253 0.428006 0.737989 0.118 Uiso 0.5 1 calc R U P A 2
H73B H 0.542626 0.485009 0.729771 0.118 Uiso 0.5 1 calc R U P A 2
C69 C 0.7302(15) 0.5723(6) 0.5913(4) 0.120(7) Uani 0.5 1 d D . P D 2
H69A H 0.787622 0.592916 0.576181 0.144 Uiso 0.5 1 calc R U P D 2
H69B H 0.675584 0.607976 0.584469 0.144 Uiso 0.5 1 calc R U P D 2
C74 C 0.7524(14) 0.5663(5) 0.6431(5) 0.144(8) Uani 0.5 1 d D . P D 2
H74A H 0.717480 0.607517 0.658377 0.173 Uiso 0.5 1 calc R U P D 2
H74B H 0.823062 0.577651 0.649688 0.173 Uiso 0.5 1 calc R U P D 2
C75 C 0.4726(8) 0.4613(8) 0.6456(5) 0.107(4) Uani 0.5 1 d D U P A 2
H75A H 0.459127 0.445951 0.609752 0.161 Uiso 0.5 1 calc R U P A 2
H75B H 0.486432 0.514657 0.647159 0.161 Uiso 0.5 1 calc R U P A 2
H75C H 0.415496 0.450629 0.664008 0.161 Uiso 0.5 1 calc R U P A 2
N5A N 0.5565(4) 0.4209(4) 0.6692(2) 0.0332(16) Uani 0.5 1 d D . P A 2
C1 C 0.8288(5) 0.1336(3) 0.6747(2) 0.0447(13) Uani 0.5 1 d D . P B 1
H1A H 0.830614 0.173263 0.700839 0.054 Uiso 0.5 1 calc R U P B 1
H1B H 0.825876 0.084855 0.691935 0.054 Uiso 0.5 1 calc R U P B 1
C02C C 0.9226(6) 0.2121(6) 0.5301(3) 0.076(2) Uani 0.5 1 d D . P E 2
H02A H 0.949936 0.185441 0.501748 0.092 Uiso 0.5 1 calc R U P E 2
H02B H 0.948935 0.263297 0.530975 0.092 Uiso 0.5 1 calc R U P E 2
C01W C 0.9553(6) 0.1750(4) 0.5787(3) 0.0488(17) Uani 0.5 1 d D . P E 2
H01A H 0.934281 0.122412 0.576966 0.059 Uiso 0.5 1 calc R U P E 2
H01B H 1.027664 0.176110 0.584264 0.059 Uiso 0.5 1 calc R U P E 2
C72 C 0.8965(5) 0.1548(4) 0.6631(3) 0.0449(14) Uani 0.5 1 d D . P B 2
H72A H 0.956739 0.125304 0.671676 0.054 Uiso 0.5 1 calc R U P B 2
H72B H 0.883266 0.182580 0.694238 0.054 Uiso 0.5 1 calc R U P B 2
C6A C 0.8131(5) 0.1027(4) 0.6491(3) 0.0519(14) Uani 0.5 1 d D . P B 2
H6AA H 0.826051 0.073967 0.618280 0.062 Uiso 0.5 1 calc R U P B 2
H6AB H 0.807776 0.067230 0.677487 0.062 Uiso 0.5 1 calc R U P B 2
C70 C 0.7674(12) 0.1561(9) 0.4938(4) 0.076(4) Uani 0.5 1 d . . P F 2
H70A H 0.779069 0.110931 0.514386 0.114 Uiso 0.5 1 calc R U P F 2
H70B H 0.792963 0.149370 0.460573 0.114 Uiso 0.5 1 calc R U P F 2
H70C H 0.696865 0.165904 0.488523 0.114 Uiso 0.5 1 calc R U P F 2
C71 C 0.7956(12) 0.2823(8) 0.4857(6) 0.074(4) Uani 0.5 1 d . . P F 2
H71A H 0.725315 0.286255 0.474870 0.112 Uiso 0.5 1 calc R U P F 2
H71B H 0.831458 0.277323 0.455369 0.112 Uiso 0.5 1 calc R U P F 2
H71C H 0.817711 0.326921 0.504768 0.112 Uiso 0.5 1 calc R U P F 2
C21A C 0.1873(4) 0.1337(3) 0.5139(2) 0.0312(12) Uani 0.410(4) 1 d D . P C 2
H21A H 0.127428 0.112916 0.522440 0.037 Uiso 0.410(4) 1 calc R U P C 2
C00{ C 0.2723(8) 0.1227(5) 0.5481(3) 0.024(2) Uani 0.410(4) 1 d D . P C 2
C17A C 0.3561(4) 0.1574(3) 0.5329(2) 0.0364(13) Uani 0.410(4) 1 d D . P C 2
H17D H 0.415526 0.153048 0.554599 0.044 Uiso 0.410(4) 1 calc R U P C 2
C18A C 0.3568(5) 0.1980(3) 0.4875(2) 0.0423(15) Uani 0.410(4) 1 d D . P C 2
H18D H 0.415650 0.220752 0.479258 0.051 Uiso 0.410(4) 1 calc R U P C 2
C19A C 0.2726(5) 0.2052(4) 0.4548(2) 0.0382(15) Uani 0.410(4) 1 d D . P C 2
H19A H 0.273403 0.231379 0.423424 0.046 Uiso 0.410(4) 1 calc R U P C 2
C20A C 0.1869(5) 0.1739(3) 0.4680(2) 0.0369(14) Uani 0.410(4) 1 d D . P C 2
H20A H 0.127920 0.179528 0.446067 0.044 Uiso 0.410(4) 1 calc R U P C 2
N1 N 0.5641(3) 0.2992(2) 0.55007(14) 0.0586(9) Uani 0.75 1 d . U P A 1
O2 O 0.6173(4) 0.2432(5) 0.5630(3) 0.0581(14) Uani 0.75 1 d D U P A 1
H1 H 0.783(3) 0.335(2) 0.6575(15) 0.063(11) Uiso 1 1 d . . . . .
O3A O 0.6049(12) 0.3555(9) 0.5536(7) 0.088(5) Uani 0.25 1 d D U P A 3
H3AA H 0.616298 0.307973 0.554745 0.132 Uiso 0.25 1 d DR U P A 3
H3AB H 0.570258 0.362323 0.524345 0.132 Uiso 0.25 1 d DR U P A 3
O1A O 0.6258(13) 0.2546(14) 0.5534(9) 0.070(5) Uani 0.25 1 d D U P B 2
H1AA H 0.619933 0.224901 0.527170 0.105 Uiso 0.25 1 d R U P B 2
H1AB H 0.580093 0.240561 0.572050 0.105 Uiso 0.25 1 d R U P B 2
O2A O 0.4780(6) 0.2733(5) 0.5172(4) 0.060(2) Uani 0.25 1 d . U P H 4
H2AA H 0.537527 0.264737 0.530672 0.090 Uiso 0.25 1 d R U P H 4
H2AB H 0.441177 0.256927 0.539942 0.090 Uiso 0.25 1 d R U P H 4
C5A C 0.7156(7) 0.0782(4) 0.6089(3) 0.0582(17) Uani 0.5 1 d . . P B 1
H5AA H 0.659242 0.085811 0.583367 0.087 Uiso 0.5 1 calc R U P B 1
H5AB H 0.771595 0.060922 0.591758 0.087 Uiso 0.5 1 calc R U P B 1
H5AC H 0.699109 0.041010 0.633898 0.087 Uiso 0.5 1 calc R U P B 1
N2 N 0.7389(15) 0.1439(11) 0.6336(9) 0.041(3) Uani 0.5 1 d . . P B 1
C5 C 0.6681(12) 0.1632(7) 0.6778(6) 0.048(3) Uani 0.5 1 d . . P B 1
H5A H 0.688254 0.210553 0.693972 0.071 Uiso 0.5 1 calc R U P B 1
H5B H 0.600250 0.167054 0.662336 0.071 Uiso 0.5 1 calc R U P B 1
H5C H 0.673044 0.123807 0.703629 0.071 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9525(18) . y
Zn1 N3 2.229(2) . y
Zn1 N2B 2.20(2) . y
Zn1 N4 2.186(3) . y
Zn1 O2 2.053(5) . y
Zn1 O1A 2.056(14) . y
Zn1 N2 2.05(2) . y
Zn2 O3 2.045(4) . y
Zn2 O1 1.9343(18) . y
Zn2 N7 2.155(11) . y
Zn2 N5 2.152(3) . y
Zn2 N6 2.232(3) . y
Zn2 N5A 2.144(5) . y
Zn2 O3A 2.125(14) . y
O3 N1 1.294(6) . ?
O1 H1 0.79(4) . ?
N7 C10 1.535(19) . ?
N7 C15 1.452(12) . ?
N7 C14 1.434(13) . ?
N5 C13 1.536(8) . ?
N5 C18 1.453(4) . ?
N5 C17 1.443(5) . ?
N5 C69 1.442(10) . ?
N6 C16 1.461(4) . ?
N6 C12 1.450(9) . ?
N6 C11 1.555(6) . ?
N6 C0 1.396(10) . ?
N6 C74 1.499(10) . ?
N3 C7 1.460(4) . ?
N3 C3 1.549(7) . ?
N3 C2 1.452(6) . ?
N3 C01W 1.438(7) . ?
N3 C72 1.536(6) . ?
N2B C6B 1.28(3) . ?
N2B C5B 1.55(2) . ?
N2B C6A 1.47(2) . ?
N4 C8 1.563(14) . ?
N4 C9 1.403(18) . ?
N4 C4 1.484(7) . ?
N4 C02C 1.488(8) . ?
N4 C70 1.383(15) . ?
N4 C71 1.500(16) . ?
C45 C46 1.399(3) . ?
C45 C50 1.400(4) . ?
C45 B1 1.642(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.400(3) . ?
C62 C57 1.397(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C58 C57 1.405(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(4) . ?
C56 C51 1.402(3) . ?
C61 H61 0.9500 . ?
C61 C60 1.379(4) . ?
C60 H60 0.9500 . ?
C60 C59 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(4) . ?
C52 C51 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C32 C27 1.399(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.396(4) . ?
C38 C33 1.396(3) . ?
C63 C64 1.388(4) . ?
C63 C68 1.410(4) . ?
C63 B1 1.645(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(4) . ?
N8 C20 1.136(4) . ?
C59 H59 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.388(4) . ?
C29 C30 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C25 C24 1.367(4) . ?
C39 C40 1.385(7) . ?
C39 B2 1.623(7) . ?
C39 C44 1.380(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C36 C35 1.373(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(5) . ?
C26 H26 0.9500 . ?
C26 C21 1.395(4) . ?
C20 C19 1.445(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.359(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.353(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.411(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C21 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C33 1.397(4) . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C37 H37 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.379(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.369(5) . ?
C66 C65 1.382(5) . ?
C67 H67 0.9500 . ?
C53 H53 0.9500 . ?
C35 H35 0.9500 . ?
C65 H65 0.9500 . ?
B2 C27 1.652(3) . ?
B2 C33 1.647(3) . ?
B2 C21 1.641(3) . ?
B2 C00{ 1.712(8) . ?
B1 C57 1.646(3) . ?
B1 C51 1.642(4) . ?
C49 H49 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C23 H23 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.452(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.567(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N5A 1.469(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C44 H44 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.521(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C30 H30 0.9500 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C73 1.461(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 N5A 1.456(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C74 1.364(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 N5A 1.447(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N2 1.57(2) . ?
C02C H02A 0.9900 . ?
C02C H02B 0.9900 . ?
C02C C01W 1.470(10) . ?
C01W H01A 0.9900 . ?
C01W H01B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C6A 1.499(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C00{ 1.412(11) . ?
C21A C20A 1.406(8) . ?
C00{ C17A 1.401(11) . ?
C17A H17D 0.9500 . ?
C17A C18A 1.398(8) . ?
C18A H18D 0.9500 . ?
C18A C19A 1.375(9) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.379(9) . ?
C20A H20A 0.9500 . ?
N1 O2 1.271(8) . ?
O3A H3AA 0.8697 . ?
O3A H3AB 0.8699 . ?
O1A H1AA 0.8700 . ?
O1A H1AB 0.8701 . ?
O2A H2AA 0.8699 . ?
O2A H2AB 0.8704 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A N2 1.37(2) . ?
N2 C5 1.62(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N3 95.81(8) . . y
O1 Zn1 N2B 115.0(6) . . y
O1 Zn1 N4 127.85(9) . . y
O1 Zn1 O2 95.8(3) . . y
O1 Zn1 O1A 94.2(8) . . y
O1 Zn1 N2 119.0(6) . . y
N2B Zn1 N3 86.0(5) . . y
N4 Zn1 N3 81.45(9) . . y
N4 Zn1 N2B 116.7(6) . . y
O2 Zn1 N3 168.2(3) . . y
O2 Zn1 N4 93.2(3) . . y
O2 Zn1 N2 92.4(6) . . y
O1A Zn1 N3 167.5(8) . . y
O1A Zn1 N2B 96.6(9) . . y
O1A Zn1 N4 86.5(8) . . y
N2 Zn1 N3 79.9(6) . . y
N2 Zn1 N4 111.7(6) . . y
O3 Zn2 N7 89.6(4) . . y
O3 Zn2 N5 89.70(18) . . y
O3 Zn2 N6 161.42(15) . . y
O1 Zn2 O3 97.33(14) . . y
O1 Zn2 N7 116.1(3) . . y
O1 Zn2 N5 117.65(10) . . y
O1 Zn2 N6 101.18(9) . . y
O1 Zn2 N5A 115.70(18) . . y
O1 Zn2 O3A 86.1(4) . . y
N7 Zn2 N6 83.7(4) . . y
N5 Zn2 N7 125.9(3) . . y
N5 Zn2 N6 80.37(10) . . y
N5A Zn2 N5 125.67(19) . . y
N5A Zn2 N6 80.2(2) . . y
O3A Zn2 N5 88.5(6) . . y
O3A Zn2 N6 168.6(5) . . y
N1 O3 Zn2 128.6(3) . . ?
Zn1 O1 H1 116(3) . . ?
Zn2 O1 Zn1 129.50(10) . . ?
Zn2 O1 H1 109(3) . . ?
C10 N7 Zn2 106.3(7) . . ?
C15 N7 Zn2 108.6(7) . . ?
C15 N7 C10 112.6(10) . . ?
C14 N7 Zn2 115.7(9) . . ?
C14 N7 C10 109.9(9) . . ?
C14 N7 C15 104.0(10) . . ?
C13 N5 Zn2 104.9(3) . . ?
C18 N5 Zn2 107.9(2) . . ?
C18 N5 C13 105.4(4) . . ?
C17 N5 Zn2 112.5(3) . . ?
C17 N5 C13 117.3(4) . . ?
C17 N5 C18 108.4(4) . . ?
C69 N5 Zn2 113.9(4) . . ?
C69 N5 C18 115.7(8) . . ?
C69 N5 C17 98.2(9) . . ?
C16 N6 Zn2 115.65(19) . . ?
C16 N6 C11 102.5(3) . . ?
C16 N6 C74 101.7(7) . . ?
C12 N6 Zn2 103.9(5) . . ?
C12 N6 C16 118.2(5) . . ?
C12 N6 C11 112.7(4) . . ?
C11 N6 Zn2 103.3(3) . . ?
C0 N6 Zn2 111.0(5) . . ?
C0 N6 C16 118.6(6) . . ?
C0 N6 C74 102.9(10) . . ?
C74 N6 Zn2 104.5(4) . . ?
C7 N3 Zn1 116.16(16) . . ?
C7 N3 C3 99.6(3) . . ?
C7 N3 C72 102.9(3) . . ?
C3 N3 Zn1 106.4(3) . . ?
C2 N3 Zn1 109.3(3) . . ?
C2 N3 C7 116.0(3) . . ?
C2 N3 C3 108.2(4) . . ?
C01W N3 Zn1 106.1(3) . . ?
C01W N3 C7 119.2(4) . . ?
C01W N3 C72 111.3(4) . . ?
C72 N3 Zn1 99.3(3) . . ?
C6B N2B Zn1 109.1(14) . . ?
C6B N2B C5B 101.7(15) . . ?
C6B N2B C6A 127.9(19) . . ?
C5B N2B Zn1 109.5(11) . . ?
C6A N2B Zn1 103.1(10) . . ?
C6A N2B C5B 104.8(14) . . ?
C8 N4 Zn1 114.6(7) . . ?
C9 N4 Zn1 108.7(9) . . ?
C9 N4 C8 108.5(7) . . ?
C9 N4 C4 113.6(8) . . ?
C4 N4 Zn1 105.7(3) . . ?
C4 N4 C8 105.9(7) . . ?
C02C N4 Zn1 104.8(3) . . ?
C02C N4 C71 104.6(8) . . ?
C70 N4 Zn1 113.6(6) . . ?
C70 N4 C02C 117.9(8) . . ?
C70 N4 C71 107.1(8) . . ?
C71 N4 Zn1 108.1(6) . . ?
C46 C45 C50 114.3(2) . . ?
C46 C45 B1 126.6(2) . . ?
C50 C45 B1 119.1(2) . . ?
C61 C62 H62 118.9 . . ?
C57 C62 H62 118.9 . . ?
C57 C62 C61 122.3(3) . . ?
C59 C58 H58 118.7 . . ?
C59 C58 C57 122.7(3) . . ?
C57 C58 H58 118.7 . . ?
C55 C56 H56 118.5 . . ?
C55 C56 C51 122.9(3) . . ?
C51 C56 H56 118.5 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.3 . . ?
C61 C60 C59 119.4(2) . . ?
C59 C60 H60 120.3 . . ?
C53 C52 H52 118.8 . . ?
C53 C52 C51 122.5(3) . . ?
C51 C52 H52 118.8 . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C27 123.9(2) . . ?
C27 C32 H32 118.1 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C33 C38 C37 122.4(2) . . ?
C64 C63 C68 115.2(2) . . ?
C64 C63 B1 124.4(2) . . ?
C68 C63 B1 120.2(2) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.9(3) . . ?
C47 C46 H46 118.6 . . ?
C58 C59 C60 119.8(3) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C29 C28 H28 118.3 . . ?
C29 C28 C27 123.4(2) . . ?
C27 C28 H28 118.3 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C40 C39 B2 125.4(5) . . ?
C44 C39 C40 114.7(5) . . ?
C44 C39 B2 119.9(4) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C25 C26 H26 117.9 . . ?
C25 C26 C21 124.1(2) . . ?
C21 C26 H26 117.9 . . ?
N8 C20 C19 179.7(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C65 122.6(3) . . ?
C65 C64 H64 118.7 . . ?
C39 C40 H40 118.2 . . ?
C39 C40 C41 123.6(4) . . ?
C41 C40 H40 118.2 . . ?
C63 C68 H68 118.7 . . ?
C67 C68 C63 122.6(3) . . ?
C67 C68 H68 118.7 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.7(3) . . ?
C49 C48 H48 120.7 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(5) . . ?
C43 C42 H42 120.5 . . ?
C45 C50 H50 118.2 . . ?
C49 C50 C45 123.5(3) . . ?
C49 C50 H50 118.2 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.7(3) . . ?
C35 C34 H34 118.3 . . ?
C35 C34 C33 123.4(3) . . ?
C33 C34 H34 118.3 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C20 C19 H19D 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19B C19 H19D 109.5 . . ?
H19C C19 H19D 109.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C55 C54 H54 120.6 . . ?
C55 C54 C53 118.7(3) . . ?
C53 C54 H54 120.6 . . ?
C67 C66 H66 120.3 . . ?
C67 C66 C65 119.4(3) . . ?
C65 C66 H66 120.3 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(3) . . ?
C66 C65 H65 120.1 . . ?
C39 B2 C27 107.2(3) . . ?
C39 B2 C33 115.6(3) . . ?
C39 B2 C21 108.1(3) . . ?
C27 B2 C00{ 114.8(4) . . ?
C33 B2 C27 109.16(17) . . ?
C33 B2 C00{ 100.9(3) . . ?
C21 B2 C27 107.43(19) . . ?
C21 B2 C33 109.05(18) . . ?
C21 B2 C00{ 115.2(4) . . ?
C45 B1 C63 112.83(19) . . ?
C45 B1 C57 105.26(19) . . ?
C45 B1 C51 110.89(19) . . ?
C63 B1 C57 112.52(19) . . ?
C51 B1 C63 104.43(19) . . ?
C51 B1 C57 111.06(19) . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2B C6B H6BA 109.5 . . ?
N2B C6B H6BB 109.5 . . ?
N2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 N5 110.9(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C12 C13 104.6(5) . . ?
N6 C12 H12A 110.8 . . ?
N6 C12 H12B 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
N3 C3 H3A 110.6 . . ?
N3 C3 H3B 110.6 . . ?
N3 C3 C4 105.9(5) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N7 C10 H10A 109.8 . . ?
N7 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 N7 109.2(7) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5A C15 H15D 109.5 . . ?
N5A C15 H15E 109.5 . . ?
N5A C15 H15F 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C39 C44 C43 122.2(5) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
N6 C11 H11A 110.0 . . ?
N6 C11 H11B 110.0 . . ?
C10 C11 N6 108.6(5) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
N3 C2 H2A 110.5 . . ?
N3 C2 H2B 110.5 . . ?
N3 C2 C1 106.3(5) . . ?
H2A C2 H2B 108.7 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2B C5B H5BA 109.5 . . ?
N2B C5B H5BB 109.5 . . ?
N2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
N4 C4 C3 107.4(4) . . ?
N4 C4 H4A 110.2 . . ?
N4 C4 H4B 110.2 . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C62 C57 C58 115.7(2) . . ?
C62 C57 B1 124.7(2) . . ?
C58 C57 B1 119.4(2) . . ?
C56 C51 B1 120.3(2) . . ?
C52 C51 C56 115.1(2) . . ?
C52 C51 B1 124.6(2) . . ?
C32 C27 B2 123.1(2) . . ?
C28 C27 C32 113.7(2) . . ?
C28 C27 B2 123.04(19) . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C38 C33 C34 114.9(2) . . ?
C38 C33 B2 124.1(2) . . ?
C34 C33 B2 121.0(2) . . ?
C26 C21 B2 121.5(2) . . ?
C22 C21 C26 113.8(2) . . ?
C22 C21 B2 124.6(2) . . ?
N6 C0 H0A 110.0 . . ?
N6 C0 H0B 110.0 . . ?
N6 C0 C73 108.5(8) . . ?
H0A C0 H0B 108.4 . . ?
C73 C0 H0A 110.0 . . ?
C73 C0 H0B 110.0 . . ?
C0 C73 H73A 107.3 . . ?
C0 C73 H73B 107.3 . . ?
H73A C73 H73B 106.9 . . ?
N5A C73 C0 120.2(9) . . ?
N5A C73 H73A 107.3 . . ?
N5A C73 H73B 107.3 . . ?
N5 C69 H69A 108.8 . . ?
N5 C69 H69B 108.8 . . ?
H69A C69 H69B 107.6 . . ?
C74 C69 N5 114.0(9) . . ?
C74 C69 H69A 108.8 . . ?
C74 C69 H69B 108.8 . . ?
N6 C74 H74A 106.0 . . ?
N6 C74 H74B 106.0 . . ?
C69 C74 N6 125.4(8) . . ?
C69 C74 H74A 106.0 . . ?
C69 C74 H74B 106.0 . . ?
H74A C74 H74B 106.3 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5A C75 H75A 109.5 . . ?
N5A C75 H75B 109.5 . . ?
N5A C75 H75C 109.5 . . ?
C15 N5A Zn2 108.4(4) . . ?
C73 N5A Zn2 105.6(6) . . ?
C73 N5A C15 98.4(6) . . ?
C75 N5A Zn2 110.0(6) . . ?
C75 N5A C15 124.6(8) . . ?
C75 N5A C73 107.7(9) . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C2 C1 N2 105.0(8) . . ?
H1A C1 H1B 108.8 . . ?
N2 C1 H1A 110.7 . . ?
N2 C1 H1B 110.7 . . ?
N4 C02C H02A 108.9 . . ?
N4 C02C H02B 108.9 . . ?
H02A C02C H02B 107.7 . . ?
C01W C02C N4 113.3(7) . . ?
C01W C02C H02A 108.9 . . ?
C01W C02C H02B 108.9 . . ?
N3 C01W C02C 110.9(5) . . ?
N3 C01W H01A 109.5 . . ?
N3 C01W H01B 109.5 . . ?
C02C C01W H01A 109.5 . . ?
C02C C01W H01B 109.5 . . ?
H01A C01W H01B 108.0 . . ?
N3 C72 H72A 108.6 . . ?
N3 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C6A C72 N3 114.5(5) . . ?
C6A C72 H72A 108.6 . . ?
C6A C72 H72B 108.6 . . ?
N2B C6A C72 111.3(10) . . ?
N2B C6A H6AA 109.4 . . ?
N2B C6A H6AB 109.4 . . ?
C72 C6A H6AA 109.4 . . ?
C72 C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
N4 C70 H70A 109.5 . . ?
N4 C70 H70B 109.5 . . ?
N4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C71 H71A 109.5 . . ?
N4 C71 H71B 109.5 . . ?
N4 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C00{ C21A H21A 118.4 . . ?
C20A C21A H21A 118.4 . . ?
C20A C21A C00{ 123.2(6) . . ?
C21A C00{ B2 122.2(7) . . ?
C17A C00{ B2 123.4(7) . . ?
C17A C00{ C21A 114.0(6) . . ?
C00{ C17A H17D 118.3 . . ?
C18A C17A C00{ 123.5(6) . . ?
C18A C17A H17D 118.3 . . ?
C17A C18A H18D 119.9 . . ?
C19A C18A C17A 120.2(6) . . ?
C19A C18A H18D 119.9 . . ?
C18A C19A H19A 120.3 . . ?
C18A C19A C20A 119.4(5) . . ?
C20A C19A H19A 120.3 . . ?
C21A C20A H20A 120.2 . . ?
C19A C20A C21A 119.7(5) . . ?
C19A C20A H20A 120.2 . . ?
O2 N1 O3 130.3(4) . . ?
N1 O2 Zn1 129.4(5) . . ?
Zn2 O3A H3AA 115.0 . . ?
Zn2 O3A H3AB 140.5 . . ?
H3AA O3A H3AB 104.5 . . ?
Zn1 O1A H1AA 109.1 . . ?
Zn1 O1A H1AB 109.9 . . ?
H1AA O1A H1AB 104.5 . . ?
H2AA O2A H2AB 104.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N2 C5A H5AA 109.5 . . ?
N2 C5A H5AB 109.5 . . ?
N2 C5A H5AC 109.5 . . ?
C1 N2 Zn1 107.8(10) . . ?
C1 N2 C5 91.2(13) . . ?
C5A N2 Zn1 121.3(14) . . ?
C5A N2 C1 110.7(15) . . ?
C5A N2 C5 113.2(14) . . ?
C5 N2 Zn1 108.4(11) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N3 C3 C4 -40.5(5) . . . . ?
Zn1 N3 C2 C1 -39.2(5) . . . . ?
Zn1 N3 C01W C02C 40.4(7) . . . . ?
Zn1 N3 C72 C6A 40.7(6) . . . . ?
Zn1 N2B C6A C72 42.2(12) . . . . ?
Zn1 N4 C4 C3 -52.6(6) . . . . ?
Zn1 N4 C02C C01W 39.8(8) . . . . ?
Zn2 O3 N1 O2 -19.9(9) . . . . ?
Zn2 N7 C10 C11 -43.7(8) . . . . ?
Zn2 N5 C13 C12 -40.0(6) . . . . ?
Zn2 N5 C69 C74 15(2) . . . . ?
Zn2 N6 C12 C13 -54.8(7) . . . . ?
Zn2 N6 C11 C10 -44.6(6) . . . . ?
Zn2 N6 C0 C73 31.3(13) . . . . ?
Zn2 N6 C74 C69 0(2) . . . . ?
O3 N1 O2 Zn1 -14.1(11) . . . . ?
N7 C10 C11 N6 61.5(8) . . . . ?
N5 C13 C12 N6 66.4(8) . . . . ?
N5 C69 C74 N6 -10(3) . . . . ?
N6 C0 C73 N5A -45.6(18) . . . . ?
N3 C3 C4 N4 64.0(6) . . . . ?
N3 C2 C1 N2 60.2(9) . . . . ?
N3 C72 C6A N2B -61.6(11) . . . . ?
N4 C02C C01W N3 -57.2(10) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C45 C50 C49 C48 -1.2(5) . . . . ?
C45 B1 C57 C62 116.3(2) . . . . ?
C45 B1 C57 C58 -58.0(3) . . . . ?
C45 B1 C51 C56 -177.9(2) . . . . ?
C45 B1 C51 C52 3.9(3) . . . . ?
C62 C61 C60 C59 0.5(4) . . . . ?
C56 C55 C54 C53 -0.6(4) . . . . ?
C61 C62 C57 C58 0.1(3) . . . . ?
C61 C62 C57 B1 -174.4(2) . . . . ?
C61 C60 C59 C58 -0.2(4) . . . . ?
C32 C31 C30 C29 0.5(4) . . . . ?
C31 C32 C27 C28 0.0(4) . . . . ?
C31 C32 C27 B2 -176.1(3) . . . . ?
C63 C64 C65 C66 1.5(5) . . . . ?
C63 C68 C67 C66 1.7(5) . . . . ?
C63 B1 C57 C62 -120.4(2) . . . . ?
C63 B1 C57 C58 65.3(3) . . . . ?
C63 B1 C51 C56 60.3(3) . . . . ?
C63 B1 C51 C52 -117.9(2) . . . . ?
C46 C45 C50 C49 2.5(4) . . . . ?
C46 C45 B1 C63 6.4(3) . . . . ?
C46 C45 B1 C57 129.5(2) . . . . ?
C46 C45 B1 C51 -110.3(3) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C59 C58 C57 C62 0.2(3) . . . . ?
C59 C58 C57 B1 175.0(2) . . . . ?
C29 C28 C27 C32 0.7(4) . . . . ?
C29 C28 C27 B2 176.9(3) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C25 C26 C21 C22 0.9(4) . . . . ?
C25 C26 C21 B2 -175.2(3) . . . . ?
C25 C24 C23 C22 -0.7(6) . . . . ?
C39 C40 C41 C42 -0.6(8) . . . . ?
C39 B2 C27 C32 -152.4(3) . . . . ?
C39 B2 C27 C28 31.8(4) . . . . ?
C39 B2 C33 C38 -112.6(4) . . . . ?
C39 B2 C33 C34 67.9(4) . . . . ?
C39 B2 C21 C26 -162.8(4) . . . . ?
C39 B2 C21 C22 21.6(4) . . . . ?
C55 C56 C51 C52 -1.2(4) . . . . ?
C55 C56 C51 B1 -179.6(2) . . . . ?
C55 C54 C53 C52 -1.0(5) . . . . ?
C26 C25 C24 C23 1.1(5) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C64 C63 C68 C67 -0.7(4) . . . . ?
C64 C63 B1 C45 129.0(3) . . . . ?
C64 C63 B1 C57 10.1(4) . . . . ?
C64 C63 B1 C51 -110.4(3) . . . . ?
C40 C39 B2 C27 -75.5(7) . . . . ?
C40 C39 B2 C33 162.6(6) . . . . ?
C40 C39 B2 C21 40.0(8) . . . . ?
C40 C39 C44 C43 0.7(11) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C68 C63 C64 C65 -0.9(4) . . . . ?
C68 C63 B1 C45 -56.1(3) . . . . ?
C68 C63 B1 C57 -175.0(2) . . . . ?
C68 C63 B1 C51 64.5(3) . . . . ?
C41 C42 C43 C44 2.8(12) . . . . ?
C42 C43 C44 C39 -2.5(12) . . . . ?
C50 C45 C46 C47 -2.2(4) . . . . ?
C50 C45 B1 C63 -174.6(2) . . . . ?
C50 C45 B1 C57 -51.5(3) . . . . ?
C50 C45 B1 C51 68.7(3) . . . . ?
C37 C38 C33 C34 1.1(4) . . . . ?
C37 C38 C33 B2 -178.4(2) . . . . ?
C37 C36 C35 C34 0.4(5) . . . . ?
C67 C66 C65 C64 -0.4(5) . . . . ?
C53 C52 C51 C56 -0.4(4) . . . . ?
C53 C52 C51 B1 177.9(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C34 C33 C38 -0.9(5) . . . . ?
C35 C34 C33 B2 178.6(3) . . . . ?
C65 C66 C67 C68 -1.1(5) . . . . ?
B2 C39 C40 C41 178.0(5) . . . . ?
B2 C39 C44 C43 -176.7(6) . . . . ?
B2 C00{ C17A C18A 172.0(6) . . . . ?
B1 C45 C46 C47 176.9(2) . . . . ?
B1 C45 C50 C49 -176.7(3) . . . . ?
B1 C63 C64 C65 174.2(3) . . . . ?
B1 C63 C68 C67 -176.0(3) . . . . ?
C16 N6 C12 C13 74.8(8) . . . . ?
C16 N6 C11 C10 -165.1(5) . . . . ?
C16 N6 C0 C73 -106.1(10) . . . . ?
C16 N6 C74 C69 121(2) . . . . ?
C7 N3 C3 C4 -161.6(4) . . . . ?
C7 N3 C2 C1 94.5(5) . . . . ?
C7 N3 C01W C02C -93.0(7) . . . . ?
C7 N3 C72 C6A 160.4(5) . . . . ?
C6B N2B C6A C72 -85(2) . . . . ?
C23 C22 C21 C26 -0.4(5) . . . . ?
C23 C22 C21 B2 175.5(3) . . . . ?
C18 N5 C13 C12 -153.7(5) . . . . ?
C18 N5 C69 C74 -110.8(16) . . . . ?
C12 N6 C11 C10 66.8(8) . . . . ?
C3 N3 C2 C1 -154.6(5) . . . . ?
C8 N4 C4 C3 -174.5(7) . . . . ?
C15 N7 C10 C11 75.1(9) . . . . ?
C17 N5 C13 C12 85.6(6) . . . . ?
C17 N5 C69 C74 134.1(18) . . . . ?
C44 C39 C40 C41 0.9(10) . . . . ?
C44 C39 B2 C27 101.5(7) . . . . ?
C44 C39 B2 C33 -20.4(8) . . . . ?
C44 C39 B2 C21 -142.9(6) . . . . ?
C11 N6 C12 C13 -165.9(6) . . . . ?
C2 N3 C3 C4 76.8(6) . . . . ?
C2 C1 N2 Zn1 -52.9(10) . . . . ?
C2 C1 N2 C5A 81.9(13) . . . . ?
C2 C1 N2 C5 -162.7(8) . . . . ?
C9 N4 C4 C3 66.5(9) . . . . ?
C14 N7 C10 C11 -169.5(8) . . . . ?
C5B N2B C6A C72 156.8(8) . . . . ?
C57 C62 C61 C60 -0.4(4) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C57 B1 C51 C56 -61.3(3) . . . . ?
C57 B1 C51 C52 120.5(2) . . . . ?
C51 C56 C55 C54 1.8(4) . . . . ?
C51 C52 C53 C54 1.6(5) . . . . ?
C51 B1 C57 C62 -3.8(3) . . . . ?
C51 B1 C57 C58 -178.0(2) . . . . ?
C27 C32 C31 C30 -0.6(5) . . . . ?
C27 B2 C33 C38 126.5(2) . . . . ?
C27 B2 C33 C34 -53.0(3) . . . . ?
C27 B2 C21 C26 -47.4(3) . . . . ?
C27 B2 C21 C22 136.9(3) . . . . ?
C27 B2 C00{ C21A -4.4(9) . . . . ?
C27 B2 C00{ C17A -177.1(6) . . . . ?
C30 C29 C28 C27 -0.9(4) . . . . ?
C33 C38 C37 C36 -0.7(4) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C33 B2 C27 C32 -26.5(3) . . . . ?
C33 B2 C27 C28 157.7(2) . . . . ?
C33 B2 C21 C26 70.8(3) . . . . ?
C33 B2 C21 C22 -104.9(3) . . . . ?
C33 B2 C00{ C21A -121.6(7) . . . . ?
C33 B2 C00{ C17A 65.7(8) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 B2 C27 C32 91.7(3) . . . . ?
C21 B2 C27 C28 -84.2(3) . . . . ?
C21 B2 C33 C38 9.4(3) . . . . ?
C21 B2 C33 C34 -170.1(3) . . . . ?
C21 B2 C00{ C21A 121.2(7) . . . . ?
C21 B2 C00{ C17A -51.6(8) . . . . ?
C0 N6 C74 C69 -116(2) . . . . ?
C0 C73 N5A Zn2 33.2(14) . . . . ?
C0 C73 N5A C15 145.1(12) . . . . ?
C0 C73 N5A C75 -84.4(14) . . . . ?
C74 N6 C0 C73 142.7(11) . . . . ?
C01W N3 C72 C6A -70.8(7) . . . . ?
C72 N3 C01W C02C 147.5(7) . . . . ?
C70 N4 C02C C01W -87.7(9) . . . . ?
C71 N4 C02C C01W 153.5(9) . . . . ?
C21A C00{ C17A C18A -1.3(11) . . . . ?
C00{ B2 C27 C32 -138.9(4) . . . . ?
C00{ B2 C27 C28 45.3(5) . . . . ?
C00{ B2 C33 C38 -112.3(5) . . . . ?
C00{ B2 C33 C34 68.2(5) . . . . ?
C00{ B2 C21 C26 -176.7(4) . . . . ?
C00{ B2 C21 C22 7.7(5) . . . . ?
C00{ C21A C20A C19A -0.4(10) . . . . ?
C00{ C17A C18A C19A -0.6(10) . . . . ?
C17A C18A C19A C20A 2.0(11) . . . . ?
C18A C19A C20A C21A -1.6(11) . . . . ?
C20A C21A C00{ B2 -171.6(6) . . . . ?
C20A C21A C00{ C17A 1.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
