# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1453506'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H55 B2 N8 O9 Zn2, C8 H20 N'
_chemical_formula_sum            'C66 H75 B2 N9 O9 Zn2'
_chemical_formula_weight         1290.71

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

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

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

_cell_length_a                   17.9643(4)
_cell_length_b                   22.2539(9)
_cell_length_c                   20.8724(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.065(2)
_cell_angle_gamma                90
_cell_volume                     7932.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11480
_cell_measurement_theta_min      1.5600
_cell_measurement_theta_max      26.6370

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_T_min  0.43991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.69791
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron radiation, ESRF Grenoble'
_diffrn_measurement_device_type  'dectris Pilatus 2 M'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56549
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         21.549
_diffrn_reflns_theta_full        21.549
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             9262
_reflns_number_gt                8127
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'dectris Pilatus software'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+38.8083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9262
_refine_ls_number_parameters     919
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2267
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.01851(4) -0.31574(3) 0.07701(3) 0.0337(3) Uani 1 1 d . . . . .
Zn2 Zn -0.06207(4) -0.20916(3) 0.11015(3) 0.0334(3) Uani 1 1 d . . . . .
O1 O 0.0277(3) -0.4192(2) -0.0138(2) 0.0423(11) Uani 1 1 d . . . . .
O2 O -0.0794(3) -0.2630(2) 0.02424(19) 0.0360(10) Uani 1 1 d . . . . .
O3 O -0.1852(3) -0.1103(2) 0.0738(2) 0.0462(12) Uani 1 1 d . . . . .
O4 O 0.0957(3) -0.4395(2) 0.1080(2) 0.0445(12) Uani 1 1 d . . . . .
O5 O -0.0403(3) -0.2992(2) 0.1485(2) 0.0387(11) Uani 1 1 d . . . . .
O6 O -0.1584(3) -0.1501(2) 0.1898(2) 0.0478(12) Uani 1 1 d . . . . .
O7 O 0.1565(3) -0.3713(2) 0.0441(2) 0.0461(12) Uani 1 1 d . . . . .
O8 O 0.0532(2) -0.2257(2) 0.1106(2) 0.0382(11) Uani 1 1 d . . . . .
O9 O -0.0637(3) -0.0811(2) 0.1639(2) 0.0450(12) Uani 1 1 d . . . . .
N1 N -0.0188(3) -0.3693(2) -0.0101(2) 0.0366(13) Uani 1 1 d . . . . .
N2 N -0.1628(3) -0.1640(3) 0.0491(3) 0.0396(14) Uani 1 1 d . . . . .
N3 N 0.0541(3) -0.3965(3) 0.1329(3) 0.0377(13) Uani 1 1 d . . . . .
N4 N -0.1151(3) -0.2022(3) 0.1889(3) 0.0403(14) Uani 1 1 d . . . . .
N5 N 0.1331(3) -0.3175(3) 0.0672(3) 0.0394(14) Uani 1 1 d . . . . .
N6 N -0.0149(3) -0.1222(2) 0.1429(2) 0.0383(14) Uani 1 1 d . . . . .
N7 N 0.3677(6) -0.7182(5) -0.0662(5) 0.107(3) Uani 1 1 d . . . . .
B1 B 0.1053(5) -0.4254(4) 0.0400(4) 0.042(2) Uani 1 1 d . . . . .
B2 B -0.1480(5) -0.0986(4) 0.1475(4) 0.0396(19) Uani 1 1 d . . . . .
C1 C -0.0845(4) -0.3692(3) -0.0588(3) 0.0364(16) Uani 1 1 d . . . . .
H1 H -0.0933 -0.4021 -0.0893 0.044 Uiso 1 1 calc R U . . .
C2 C -0.1454(4) -0.3248(3) -0.0715(3) 0.0323(15) Uani 1 1 d . . . . .
C3 C -0.2132(4) -0.3341(3) -0.1271(3) 0.0408(17) Uani 1 1 d . . . . .
H3 H -0.2154 -0.3689 -0.1540 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2770(4) -0.2953(3) -0.1447(3) 0.0419(17) Uani 1 1 d . . . . .
C5 C -0.2707(4) -0.2447(3) -0.1052(3) 0.0432(17) Uani 1 1 d . . . . .
H5 H -0.3124 -0.2165 -0.1173 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2064(4) -0.2324(3) -0.0480(3) 0.0348(15) Uani 1 1 d . . . . .
C7 C -0.1418(4) -0.2730(3) -0.0295(3) 0.0332(15) Uani 1 1 d . . . . .
C8 C -0.2107(4) -0.1787(3) -0.0099(3) 0.0400(17) Uani 1 1 d . . . . .
H8 H -0.2523 -0.1516 -0.0297 0.048 Uiso 1 1 calc R U . . .
C9 C -0.3510(4) -0.3091(4) -0.2046(4) 0.060(2) Uani 1 1 d D U . . .
C10A C -0.3430(10) -0.3636(8) -0.2455(9) 0.102(7) Uani 0.541(13) 1 d D U P A 1
H10A H -0.2986 -0.3578 -0.2628 0.153 Uiso 0.541(13) 1 calc R U P A 1
H10B H -0.3340 -0.3994 -0.2169 0.153 Uiso 0.541(13) 1 calc R U P A 1
H10C H -0.3911 -0.3687 -0.2834 0.153 Uiso 0.541(13) 1 calc R U P A 1
C11A C -0.3681(10) -0.2532(7) -0.2523(7) 0.095(6) Uani 0.541(13) 1 d D U P A 1
H11A H -0.3735 -0.2174 -0.2268 0.143 Uiso 0.541(13) 1 calc R U P A 1
H11B H -0.3247 -0.2474 -0.2709 0.143 Uiso 0.541(13) 1 calc R U P A 1
H11C H -0.4167 -0.2597 -0.2892 0.143 Uiso 0.541(13) 1 calc R U P A 1
C12A C -0.4193(8) -0.3156(8) -0.1763(8) 0.079(6) Uani 0.541(13) 1 d D U P A 1
H12A H -0.4226 -0.2797 -0.1502 0.119 Uiso 0.541(13) 1 calc R U P A 1
H12B H -0.4681 -0.3203 -0.2135 0.119 Uiso 0.541(13) 1 calc R U P A 1
H12C H -0.4110 -0.3510 -0.1471 0.119 Uiso 0.541(13) 1 calc R U P A 1
C10B C -0.4199(9) -0.2688(9) -0.2092(10) 0.084(7) Uani 0.459(13) 1 d D U P A 2
H10D H -0.4331 -0.2711 -0.1671 0.127 Uiso 0.459(13) 1 calc R U P A 2
H10E H -0.4065 -0.2272 -0.2166 0.127 Uiso 0.459(13) 1 calc R U P A 2
H10F H -0.4650 -0.2818 -0.2468 0.127 Uiso 0.459(13) 1 calc R U P A 2
C11B C -0.3286(10) -0.3065(10) -0.2700(7) 0.081(6) Uani 0.459(13) 1 d D U P A 2
H11D H -0.2838 -0.3329 -0.2659 0.121 Uiso 0.459(13) 1 calc R U P A 2
H11E H -0.3732 -0.3197 -0.3080 0.121 Uiso 0.459(13) 1 calc R U P A 2
H11F H -0.3147 -0.2651 -0.2778 0.121 Uiso 0.459(13) 1 calc R U P A 2
C12B C -0.3770(11) -0.3755(7) -0.1982(10) 0.089(7) Uani 0.459(13) 1 d D U P A 2
H12D H -0.3331 -0.4027 -0.1951 0.133 Uiso 0.459(13) 1 calc R U P A 2
H12E H -0.3930 -0.3794 -0.1576 0.133 Uiso 0.459(13) 1 calc R U P A 2
H12F H -0.4211 -0.3858 -0.2379 0.133 Uiso 0.459(13) 1 calc R U P A 2
C13 C 0.0469(4) -0.4125(3) 0.1910(3) 0.0391(16) Uani 1 1 d . . . . .
H13 H 0.0695 -0.4498 0.2093 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0067(4) -0.3777(3) 0.2308(3) 0.0366(16) Uani 1 1 d . . . . .
C15 C 0.0121(4) -0.4020(3) 0.2947(3) 0.0400(16) Uani 1 1 d . . . . .
H15 H 0.0409 -0.4381 0.3088 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0241(4) -0.3745(3) 0.3384(3) 0.0359(16) Uani 1 1 d . . . . .
C17 C -0.0662(4) -0.3225(3) 0.3149(3) 0.0395(17) Uani 1 1 d . . . . .
H17 H -0.0929 -0.3039 0.3424 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0714(4) -0.2958(3) 0.2525(3) 0.0362(16) Uani 1 1 d . . . . .
C19 C -0.0346(4) -0.3240(3) 0.2084(3) 0.0340(16) Uani 1 1 d . . . . .
C20 C -0.1134(4) -0.2383(3) 0.2373(3) 0.0420(17) Uani 1 1 d . . . . .
H20 H -0.1423 -0.2266 0.2664 0.050 Uiso 1 1 calc R U . . .
C21 C -0.0203(4) -0.4007(3) 0.4081(3) 0.0411(17) Uani 1 1 d . . . . .
C22 C -0.0038(5) -0.3506(4) 0.4614(3) 0.058(2) Uani 1 1 d . . . . .
H22A H -0.0441 -0.3194 0.4469 0.087 Uiso 1 1 calc R U . . .
H22B H -0.0047 -0.3674 0.5045 0.087 Uiso 1 1 calc R U . . .
H22C H 0.0478 -0.3330 0.4666 0.087 Uiso 1 1 calc R U . . .
C23 C -0.1011(5) -0.4282(4) 0.4035(4) 0.062(2) Uani 1 1 d . . . . .
H23A H -0.1135 -0.4605 0.3699 0.094 Uiso 1 1 calc R U . . .
H23B H -0.0995 -0.4446 0.4475 0.094 Uiso 1 1 calc R U . . .
H23C H -0.1415 -0.3970 0.3902 0.094 Uiso 1 1 calc R U . . .
C24 C 0.0439(5) -0.4492(4) 0.4321(4) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.0343 -0.4816 0.3987 0.088 Uiso 1 1 calc R U . . .
H24B H 0.0953 -0.4312 0.4375 0.088 Uiso 1 1 calc R U . . .
H24C H 0.0429 -0.4656 0.4754 0.088 Uiso 1 1 calc R U . . .
C25 C 0.1888(4) -0.2779(3) 0.0803(3) 0.0415(17) Uani 1 1 d . . . . .
H25 H 0.2373 -0.2900 0.0751 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1828(4) -0.2159(3) 0.1024(3) 0.0392(17) Uani 1 1 d . . . . .
C27 C 0.2483(4) -0.1787(3) 0.1084(3) 0.0400(17) Uani 1 1 d . . . . .
H27 H 0.2926 -0.1960 0.0998 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2518(4) -0.1188(3) 0.1260(3) 0.0454(18) Uani 1 1 d . . . . .
C29 C 0.1859(4) -0.0958(4) 0.1403(3) 0.0479(18) Uani 1 1 d . . . . .
H29 H 0.1867 -0.0550 0.1539 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1185(4) -0.1305(3) 0.1354(3) 0.0363(16) Uani 1 1 d . . . . .
C31 C 0.1156(4) -0.1916(3) 0.1154(3) 0.0367(16) Uani 1 1 d . . . . .
C32 C 0.0539(4) -0.0999(3) 0.1509(3) 0.0404(16) Uani 1 1 d . . . . .
H32 H 0.0634 -0.0603 0.1683 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3238(4) -0.0803(4) 0.1272(4) 0.059(2) Uani 1 1 d . . . . .
C34 C 0.3148(6) -0.0149(5) 0.1426(8) 0.113(5) Uani 1 1 d . . . . .
H34A H 0.2662 0.0009 0.1112 0.170 Uiso 1 1 calc R U . . .
H34B H 0.3130 -0.0110 0.1889 0.170 Uiso 1 1 calc R U . . .
H34C H 0.3594 0.0080 0.1378 0.170 Uiso 1 1 calc R U . . .
C35 C 0.3982(5) -0.1073(6) 0.1743(5) 0.095(3) Uani 1 1 d . . . . .
H35A H 0.4019 -0.1496 0.1626 0.142 Uiso 1 1 calc R U . . .
H35B H 0.4437 -0.0854 0.1698 0.142 Uiso 1 1 calc R U . . .
H35C H 0.3973 -0.1043 0.2209 0.142 Uiso 1 1 calc R U . . .
C36 C 0.3322(6) -0.0812(5) 0.0534(5) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.3382 -0.1227 0.0403 0.123 Uiso 1 1 calc R U . . .
H36B H 0.2852 -0.0636 0.0214 0.123 Uiso 1 1 calc R U . . .
H36C H 0.3782 -0.0577 0.0531 0.123 Uiso 1 1 calc R U . . .
C37 C 0.1501(4) -0.4808(3) 0.0191(3) 0.0379(16) Uani 1 1 d . . . . .
C38 C 0.2287(4) -0.4936(4) 0.0549(3) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.2545 -0.4696 0.0929 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2701(5) -0.5399(4) 0.0369(4) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.3230 -0.5467 0.0630 0.066 Uiso 1 1 calc R U . . .
C40 C 0.2357(4) -0.5767(3) -0.0187(3) 0.0427(17) Uani 1 1 d . . . . .
C41 C 0.1576(4) -0.5639(3) -0.0556(3) 0.0412(17) Uani 1 1 d . . . . .
H41 H 0.1323 -0.5875 -0.0942 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1162(4) -0.5174(3) -0.0370(3) 0.0422(17) Uani 1 1 d . . . . .
H42 H 0.0633 -0.5104 -0.0632 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2796(4) -0.6276(3) -0.0370(3) 0.0462(18) Uani 1 1 d . . . . .
C44 C 0.3604(5) -0.6249(5) -0.0211(5) 0.087(3) Uani 1 1 d . . . . .
H44 H 0.3861 -0.5897 0.0007 0.104 Uiso 1 1 calc R U . . .
C45 C 0.4046(5) -0.6691(5) -0.0345(5) 0.085(3) Uani 1 1 d . . . . .
H45 H 0.4600 -0.6657 -0.0220 0.101 Uiso 1 1 calc R U . . .
C46 C 0.2874(4) -0.7238(3) -0.0875(4) 0.0504(19) Uani 1 1 d . . . . .
H46 H 0.2630 -0.7583 -0.1121 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2424(4) -0.6780(3) -0.0724(3) 0.0423(17) Uani 1 1 d . . . . .
H47 H 0.1869 -0.6812 -0.0860 0.051 Uiso 1 1 calc R U . . .
C48 C -0.1918(4) -0.0421(3) 0.1662(3) 0.0428(17) Uani 1 1 d . . . . .
C49 C -0.2210(5) 0.0051(4) 0.1201(4) 0.070(3) Uani 1 1 d . . . . .
H49 H -0.2143 0.0025 0.0768 0.084 Uiso 1 1 calc R U . . .
C50 C -0.2593(6) 0.0553(4) 0.1347(4) 0.081(3) Uani 1 1 d . . . . .
H50 H -0.2767 0.0862 0.1021 0.097 Uiso 1 1 calc R U . . .
C51 C -0.2722(5) 0.0603(5) 0.1975(4) 0.074(3) Uani 1 1 d . . . . .
C52 C -0.2416(5) 0.0152(4) 0.2443(4) 0.056(2) Uani 1 1 d . . . . .
H52 H -0.2481 0.0178 0.2877 0.068 Uiso 1 1 calc R U . . .
C53 C -0.2020(4) -0.0330(3) 0.2294(3) 0.0475(18) Uani 1 1 d . . . . .
H53 H -0.1805 -0.0618 0.2638 0.057 Uiso 1 1 calc R U . . .
C54A C -0.3143(6) 0.1180(4) 0.2089(5) 0.077(3) Uani 0.694(8) 1 d G U P B 1
C55A C -0.3626(6) 0.1526(4) 0.1572(4) 0.084(3) Uani 0.694(8) 1 d G U P B 1
H55A H -0.3710 0.1414 0.1116 0.101 Uiso 0.694(8) 1 calc R U P B 1
C56A C -0.3986(6) 0.2037(4) 0.1721(4) 0.097(4) Uani 0.694(8) 1 d G U P B 1
H56A H -0.4316 0.2273 0.1367 0.117 Uiso 0.694(8) 1 calc R U P B 1
N8A N -0.3863(6) 0.2201(4) 0.2388(5) 0.105(3) Uani 0.694(8) 1 d G U P B 1
C57A C -0.3380(6) 0.1856(5) 0.2906(4) 0.080(3) Uani 0.694(8) 1 d G U P B 1
H57A H -0.3296 0.1968 0.3362 0.096 Uiso 0.694(8) 1 calc R U P B 1
C58A C -0.3020(6) 0.1345(5) 0.2757(5) 0.079(3) Uani 0.694(8) 1 d G U P B 1
H58A H -0.2690 0.1109 0.3111 0.094 Uiso 0.694(8) 1 calc R U P B 1
C54B C -0.3284(12) 0.0991(12) 0.2227(13) 0.083(4) Uani 0.306(8) 1 d G U P B 2
C55B C -0.4061(12) 0.1045(10) 0.1830(10) 0.088(4) Uani 0.306(8) 1 d G U P B 2
H55B H -0.4254 0.0811 0.1432 0.106 Uiso 0.306(8) 1 calc R U P B 2
C56B C -0.4556(10) 0.1442(11) 0.2015(10) 0.097(4) Uani 0.306(8) 1 d G U P B 2
H56B H -0.5087 0.1479 0.1744 0.117 Uiso 0.306(8) 1 calc R U P B 2
N8B N -0.4274(13) 0.1784(10) 0.2597(10) 0.097(4) Uani 0.306(8) 1 d G U P B 2
C57B C -0.3497(14) 0.1730(12) 0.2994(10) 0.086(4) Uani 0.306(8) 1 d G U P B 2
H57B H -0.3304 0.1965 0.3391 0.103 Uiso 0.306(8) 1 calc R U P B 2
C58B C -0.3002(11) 0.1334(14) 0.2809(13) 0.079(3) Uani 0.306(8) 1 d G U P B 2
H58B H -0.2471 0.1297 0.3080 0.095 Uiso 0.306(8) 1 calc R U P B 2
N9 N 0.1563(4) -0.1899(3) 0.3502(3) 0.0792(18) Uani 1 1 d D U . . .
C59A C 0.2022(7) -0.2171(7) 0.3045(6) 0.078(3) Uani 0.626(6) 1 d D U P C 1
H59A H 0.2244 -0.1835 0.2853 0.094 Uiso 0.626(6) 1 calc R U P C 1
H59B H 0.2466 -0.2407 0.3335 0.094 Uiso 0.626(6) 1 calc R U P C 1
C60A C 0.1610(10) -0.2532(7) 0.2526(5) 0.080(4) Uani 0.626(6) 1 d D U P C 1
H60A H 0.1957 -0.2675 0.2277 0.120 Uiso 0.626(6) 1 calc R U P C 1
H60B H 0.1400 -0.2877 0.2706 0.120 Uiso 0.626(6) 1 calc R U P C 1
H60C H 0.1177 -0.2303 0.2222 0.120 Uiso 0.626(6) 1 calc R U P C 1
C61A C 0.1381(8) -0.2479(6) 0.3902(7) 0.091(3) Uani 0.626(6) 1 d D U P C 1
H61A H 0.0991 -0.2356 0.4124 0.109 Uiso 0.626(6) 1 calc R U P C 1
H61B H 0.1131 -0.2789 0.3564 0.109 Uiso 0.626(6) 1 calc R U P C 1
C62A C 0.1991(10) -0.2741(7) 0.4377(6) 0.108(5) Uani 0.626(6) 1 d D U P C 1
H62A H 0.1799 -0.3083 0.4577 0.162 Uiso 0.626(6) 1 calc R U P C 1
H62B H 0.2377 -0.2883 0.4166 0.162 Uiso 0.626(6) 1 calc R U P C 1
H62C H 0.2237 -0.2448 0.4729 0.162 Uiso 0.626(6) 1 calc R U P C 1
C63A C 0.1970(8) -0.1451(6) 0.3996(6) 0.087(3) Uani 0.626(6) 1 d D U P C 1
H63A H 0.1556 -0.1216 0.4102 0.105 Uiso 0.626(6) 1 calc R U P C 1
H63B H 0.2244 -0.1679 0.4410 0.105 Uiso 0.626(6) 1 calc R U P C 1
C64A C 0.2491(10) -0.1046(8) 0.3919(10) 0.132(6) Uani 0.626(6) 1 d D U P C 1
H64A H 0.2675 -0.0800 0.4327 0.198 Uiso 0.626(6) 1 calc R U P C 1
H64B H 0.2936 -0.1255 0.3843 0.198 Uiso 0.626(6) 1 calc R U P C 1
H64C H 0.2240 -0.0788 0.3532 0.198 Uiso 0.626(6) 1 calc R U P C 1
C65A C 0.0753(6) -0.1723(8) 0.3045(6) 0.080(3) Uani 0.626(6) 1 d D U P C 1
H65A H 0.0822 -0.1437 0.2704 0.096 Uiso 0.626(6) 1 calc R U P C 1
H65B H 0.0501 -0.2087 0.2801 0.096 Uiso 0.626(6) 1 calc R U P C 1
C66A C 0.0250(7) -0.1471(9) 0.3337(7) 0.098(5) Uani 0.626(6) 1 d D U P C 1
H66A H -0.0246 -0.1379 0.2990 0.147 Uiso 0.626(6) 1 calc R U P C 1
H66B H 0.0155 -0.1752 0.3664 0.147 Uiso 0.626(6) 1 calc R U P C 1
H66C H 0.0478 -0.1099 0.3567 0.147 Uiso 0.626(6) 1 calc R U P C 1
C59B C 0.1162(11) -0.2192(10) 0.2850(8) 0.079(3) Uani 0.374(6) 1 d D U P C 2
H59C H 0.1032 -0.1891 0.2482 0.095 Uiso 0.374(6) 1 calc R U P C 2
H59D H 0.0671 -0.2384 0.2865 0.095 Uiso 0.374(6) 1 calc R U P C 2
C60B C 0.1761(17) -0.2701(12) 0.2718(10) 0.080(4) Uani 0.374(6) 1 d D U P C 2
H60D H 0.1512 -0.2904 0.2289 0.120 Uiso 0.374(6) 1 calc R U P C 2
H60E H 0.2245 -0.2506 0.2703 0.120 Uiso 0.374(6) 1 calc R U P C 2
H60F H 0.1885 -0.2996 0.3085 0.120 Uiso 0.374(6) 1 calc R U P C 2
C61B C 0.2022(11) -0.2266(11) 0.4095(8) 0.086(3) Uani 0.374(6) 1 d D U P C 2
H61C H 0.2506 -0.2055 0.4357 0.103 Uiso 0.374(6) 1 calc R U P C 2
H61D H 0.2162 -0.2663 0.3952 0.103 Uiso 0.374(6) 1 calc R U P C 2
C62B C 0.140(2) -0.2335(11) 0.4536(11) 0.144(7) Uani 0.374(6) 1 d D U P C 2
H62D H 0.1645 -0.2571 0.4943 0.217 Uiso 0.374(6) 1 calc R U P C 2
H62E H 0.1266 -0.1935 0.4664 0.217 Uiso 0.374(6) 1 calc R U P C 2
H62F H 0.0925 -0.2538 0.4262 0.217 Uiso 0.374(6) 1 calc R U P C 2
C63B C 0.2112(12) -0.1436(8) 0.3290(11) 0.089(4) Uani 0.374(6) 1 d D U P C 2
H63C H 0.1933 -0.1374 0.2795 0.107 Uiso 0.374(6) 1 calc R U P C 2
H63D H 0.2659 -0.1582 0.3428 0.107 Uiso 0.374(6) 1 calc R U P C 2
C64B C 0.2049(14) -0.0824(8) 0.3672(12) 0.083(5) Uani 0.374(6) 1 d D U P C 2
H64D H 0.2380 -0.0517 0.3560 0.124 Uiso 0.374(6) 1 calc R U P C 2
H64E H 0.1504 -0.0687 0.3531 0.124 Uiso 0.374(6) 1 calc R U P C 2
H64F H 0.2226 -0.0894 0.4160 0.124 Uiso 0.374(6) 1 calc R U P C 2
C65B C 0.0965(11) -0.1495(10) 0.3741(11) 0.086(3) Uani 0.374(6) 1 d D U P C 2
H65C H 0.0838 -0.1118 0.3477 0.103 Uiso 0.374(6) 1 calc R U P C 2
H65D H 0.1175 -0.1396 0.4226 0.103 Uiso 0.374(6) 1 calc R U P C 2
C66B C 0.0201(11) -0.1936(13) 0.3588(17) 0.129(7) Uani 0.374(6) 1 d D U P C 2
H66D H -0.0214 -0.1732 0.3717 0.194 Uiso 0.374(6) 1 calc R U P C 2
H66E H 0.0013 -0.2032 0.3106 0.194 Uiso 0.374(6) 1 calc R U P C 2
H66F H 0.0348 -0.2307 0.3849 0.194 Uiso 0.374(6) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.102(5) . ?
Zn1 O5 2.111(4) . ?
Zn1 O2 2.117(4) . ?
Zn1 N3 2.131(5) . ?
Zn1 N5 2.131(6) . ?
Zn1 O8 2.149(5) . ?
Zn1 Zn2 2.9700(10) . ?
Zn2 O2 2.099(4) . ?
Zn2 O8 2.100(4) . ?
Zn2 N2 2.116(5) . ?
Zn2 N6 2.138(6) . ?
Zn2 N4 2.145(5) . ?
Zn2 O5 2.149(4) . ?
O1 N1 1.406(7) . ?
O1 B1 1.501(9) . ?
O2 C7 1.336(7) . ?
O3 N2 1.408(7) . ?
O3 B2 1.498(9) . ?
O4 N3 1.407(7) . ?
O4 B1 1.515(8) . ?
O5 C19 1.341(7) . ?
O6 N4 1.401(7) . ?
O6 B2 1.495(9) . ?
O7 N5 1.403(7) . ?
O7 B1 1.500(10) . ?
O8 C31 1.332(8) . ?
O9 N6 1.426(7) . ?
O9 B2 1.497(10) . ?
N1 C1 1.297(8) . ?
N2 C8 1.306(8) . ?
N3 C13 1.308(8) . ?
N4 C20 1.284(8) . ?
N5 C25 1.297(9) . ?
N6 C32 1.294(8) . ?
N7 C45 1.341(12) . ?
N7 C46 1.377(12) . ?
B1 C37 1.605(10) . ?
B2 C48 1.594(10) . ?
C1 C2 1.437(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(9) . ?
C2 C7 1.438(9) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(10) . ?
C4 C9 1.547(10) . ?
C5 C6 1.406(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(9) . ?
C6 C8 1.452(9) . ?
C8 H8 0.9500 . ?
C9 C10B 1.508(12) . ?
C9 C10A 1.516(12) . ?
C9 C12A 1.524(12) . ?
C9 C11B 1.540(13) . ?
C9 C11A 1.564(13) . ?
C9 C12B 1.568(13) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.477(9) . ?
C13 H13 0.9500 . ?
C14 C19 1.408(9) . ?
C14 C15 1.415(9) . ?
C15 C16 1.413(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(9) . ?
C16 C21 1.550(9) . ?
C17 C18 1.410(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.433(9) . ?
C18 C20 1.469(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.538(10) . ?
C21 C24 1.545(10) . ?
C21 C23 1.552(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.469(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(10) . ?
C26 C31 1.425(9) . ?
C27 C28 1.379(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(10) . ?
C28 C33 1.545(10) . ?
C29 C30 1.412(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.420(10) . ?
C30 C32 1.465(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.510(13) . ?
C33 C35 1.517(12) . ?
C33 C36 1.593(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.401(10) . ?
C37 C38 1.407(10) . ?
C38 C39 1.388(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(10) . ?
C40 C43 1.496(10) . ?
C41 C42 1.399(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.385(11) . ?
C43 C47 1.394(10) . ?
C44 C45 1.348(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.398(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.401(9) . ?
C48 C49 1.412(11) . ?
C49 C50 1.395(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(12) . ?
C51 C54B 1.539(18) . ?
C51 C54A 1.546(11) . ?
C52 C53 1.376(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54A C55A 1.3900 . ?
C54A C58A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A N8A 1.3900 . ?
C56A H56A 0.9500 . ?
N8A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C54B C55B 1.3900 . ?
C54B C58B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B N8B 1.3900 . ?
C56B H56B 0.9500 . ?
N8B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
N9 C63A 1.458(11) . ?
N9 C59B 1.478(13) . ?
N9 C61B 1.499(14) . ?
N9 C65A 1.523(11) . ?
N9 C59A 1.563(11) . ?
N9 C63B 1.583(14) . ?
N9 C65B 1.596(14) . ?
N9 C61A 1.625(12) . ?
C59A C60A 1.366(15) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A C62A 1.360(15) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A C64A 1.343(14) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A C66A 1.357(13) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C59B C60B 1.64(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B C62B 1.66(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B C64B 1.60(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B C66B 1.64(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 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
N1 Zn1 O5 127.94(19) . . ?
N1 Zn1 O2 82.73(18) . . ?
O5 Zn1 O2 75.79(16) . . ?
N1 Zn1 N3 87.5(2) . . ?
O5 Zn1 N3 83.71(17) . . ?
O2 Zn1 N3 144.32(19) . . ?
N1 Zn1 N5 88.0(2) . . ?
O5 Zn1 N5 141.34(19) . . ?
O2 Zn1 N5 129.17(19) . . ?
N3 Zn1 N5 84.4(2) . . ?
N1 Zn1 O8 142.46(18) . . ?
O5 Zn1 O8 76.41(17) . . ?
O2 Zn1 O8 76.31(16) . . ?
N3 Zn1 O8 126.89(19) . . ?
N5 Zn1 O8 81.82(19) . . ?
N1 Zn1 Zn2 127.33(15) . . ?
O5 Zn1 Zn2 46.33(12) . . ?
O2 Zn1 Zn2 44.96(11) . . ?
N3 Zn1 Zn2 129.15(13) . . ?
N5 Zn1 Zn2 126.31(16) . . ?
O8 Zn1 Zn2 44.99(11) . . ?
O2 Zn2 O8 77.77(17) . . ?
O2 Zn2 N2 83.36(18) . . ?
O8 Zn2 N2 138.06(18) . . ?
O2 Zn2 N6 136.84(18) . . ?
O8 Zn2 N6 82.26(19) . . ?
N2 Zn2 N6 86.7(2) . . ?
O2 Zn2 N4 135.4(2) . . ?
O8 Zn2 N4 132.88(19) . . ?
N2 Zn2 N4 85.8(2) . . ?
N6 Zn2 N4 85.2(2) . . ?
O2 Zn2 O5 75.37(16) . . ?
O8 Zn2 O5 76.65(17) . . ?
N2 Zn2 O5 133.7(2) . . ?
N6 Zn2 O5 135.78(19) . . ?
N4 Zn2 O5 81.63(18) . . ?
O2 Zn2 Zn1 45.45(12) . . ?
O8 Zn2 Zn1 46.35(12) . . ?
N2 Zn2 Zn1 128.80(15) . . ?
N6 Zn2 Zn1 128.61(15) . . ?
N4 Zn2 Zn1 126.89(15) . . ?
O5 Zn2 Zn1 45.28(11) . . ?
N1 O1 B1 117.5(5) . . ?
C7 O2 Zn2 132.5(4) . . ?
C7 O2 Zn1 133.7(4) . . ?
Zn2 O2 Zn1 89.59(15) . . ?
N2 O3 B2 115.9(5) . . ?
N3 O4 B1 115.7(5) . . ?
C19 O5 Zn1 132.7(4) . . ?
C19 O5 Zn2 133.1(4) . . ?
Zn1 O5 Zn2 88.39(15) . . ?
N4 O6 B2 117.0(5) . . ?
N5 O7 B1 117.4(5) . . ?
C31 O8 Zn2 134.9(4) . . ?
C31 O8 Zn1 135.1(4) . . ?
Zn2 O8 Zn1 88.67(17) . . ?
N6 O9 B2 115.9(5) . . ?
C1 N1 O1 111.7(5) . . ?
C1 N1 Zn1 130.2(4) . . ?
O1 N1 Zn1 117.4(4) . . ?
C8 N2 O3 112.2(5) . . ?
C8 N2 Zn2 129.7(5) . . ?
O3 N2 Zn2 118.1(4) . . ?
C13 N3 O4 111.9(5) . . ?
C13 N3 Zn1 129.7(4) . . ?
O4 N3 Zn1 118.3(3) . . ?
C20 N4 O6 112.5(5) . . ?
C20 N4 Zn2 130.6(5) . . ?
O6 N4 Zn2 116.9(4) . . ?
C25 N5 O7 111.0(5) . . ?
C25 N5 Zn1 132.2(5) . . ?
O7 N5 Zn1 116.7(4) . . ?
C32 N6 O9 111.6(5) . . ?
C32 N6 Zn2 131.0(5) . . ?
O9 N6 Zn2 117.3(4) . . ?
C45 N7 C46 122.8(8) . . ?
O7 B1 O1 112.3(6) . . ?
O7 B1 O4 111.0(6) . . ?
O1 B1 O4 111.7(6) . . ?
O7 B1 C37 106.3(5) . . ?
O1 B1 C37 107.1(6) . . ?
O4 B1 C37 108.0(6) . . ?
O6 B2 O9 111.7(6) . . ?
O6 B2 O3 112.0(6) . . ?
O9 B2 O3 112.2(5) . . ?
O6 B2 C48 107.3(5) . . ?
O9 B2 C48 106.3(6) . . ?
O3 B2 C48 107.0(6) . . ?
N1 C1 C2 127.0(6) . . ?
N1 C1 H1 116.5 . . ?
C2 C1 H1 116.5 . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 C7 118.8(6) . . ?
C1 C2 C7 123.5(6) . . ?
C4 C3 C2 123.7(6) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 116.2(6) . . ?
C5 C4 C9 122.4(6) . . ?
C3 C4 C9 121.4(6) . . ?
C4 C5 C6 124.0(6) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 C8 117.1(6) . . ?
C7 C6 C8 123.4(6) . . ?
O2 C7 C6 121.6(6) . . ?
O2 C7 C2 120.8(6) . . ?
C6 C7 C2 117.6(6) . . ?
N2 C8 C6 126.3(6) . . ?
N2 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
C10A C9 C12A 111.8(9) . . ?
C10B C9 C11B 110.9(9) . . ?
C10B C9 C4 114.6(9) . . ?
C10A C9 C4 114.0(8) . . ?
C12A C9 C4 107.4(8) . . ?
C11B C9 C4 108.3(8) . . ?
C10A C9 C11A 108.1(9) . . ?
C12A C9 C11A 107.5(8) . . ?
C4 C9 C11A 107.9(8) . . ?
C10B C9 C12B 107.8(9) . . ?
C11B C9 C12B 106.1(9) . . ?
C4 C9 C12B 108.8(9) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C11A H11A 109.5 . . ?
C9 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C9 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9 C12A H12A 109.5 . . ?
C9 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C11B H11D 109.5 . . ?
C9 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9 C12B H12D 109.5 . . ?
C9 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3 C13 C14 125.8(6) . . ?
N3 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
C19 C14 C15 120.8(6) . . ?
C19 C14 C13 123.9(5) . . ?
C15 C14 C13 115.3(6) . . ?
C16 C15 C14 122.1(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 116.4(6) . . ?
C17 C16 C21 120.4(5) . . ?
C15 C16 C21 123.1(6) . . ?
C16 C17 C18 123.5(6) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 C20 116.7(6) . . ?
C19 C18 C20 123.5(5) . . ?
O5 C19 C14 122.5(5) . . ?
O5 C19 C18 120.0(6) . . ?
C14 C19 C18 117.4(5) . . ?
N4 C20 C18 126.8(6) . . ?
N4 C20 H20 116.6 . . ?
C18 C20 H20 116.6 . . ?
C22 C21 C24 108.4(6) . . ?
C22 C21 C16 110.4(6) . . ?
C24 C21 C16 112.3(5) . . ?
C22 C21 C23 107.3(6) . . ?
C24 C21 C23 109.5(6) . . ?
C16 C21 C23 108.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 125.3(6) . . ?
N5 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C27 C26 C31 119.5(6) . . ?
C27 C26 C25 116.1(6) . . ?
C31 C26 C25 124.4(6) . . ?
C28 C27 C26 124.0(6) . . ?
C28 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C27 C28 C29 115.9(7) . . ?
C27 C28 C33 120.7(6) . . ?
C29 C28 C33 123.4(7) . . ?
C28 C29 C30 123.1(7) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 119.9(6) . . ?
C29 C30 C32 116.8(6) . . ?
C31 C30 C32 123.3(6) . . ?
O8 C31 C30 121.5(6) . . ?
O8 C31 C26 120.9(6) . . ?
C30 C31 C26 117.6(6) . . ?
N6 C32 C30 125.8(6) . . ?
N6 C32 H32 117.1 . . ?
C30 C32 H32 117.1 . . ?
C34 C33 C35 112.0(9) . . ?
C34 C33 C28 113.2(7) . . ?
C35 C33 C28 110.8(7) . . ?
C34 C33 C36 105.5(9) . . ?
C35 C33 C36 107.0(7) . . ?
C28 C33 C36 107.9(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 115.6(6) . . ?
C42 C37 B1 123.3(6) . . ?
C38 C37 B1 121.1(6) . . ?
C39 C38 C37 122.7(7) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 116.5(6) . . ?
C39 C40 C43 121.6(6) . . ?
C41 C40 C43 121.9(6) . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C37 122.1(6) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
C44 C43 C47 117.2(7) . . ?
C44 C43 C40 120.1(7) . . ?
C47 C43 C40 122.7(6) . . ?
C45 C44 C43 124.0(9) . . ?
C45 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
N7 C45 C44 117.6(8) . . ?
N7 C45 H45 121.2 . . ?
C44 C45 H45 121.2 . . ?
N7 C46 C47 118.8(8) . . ?
N7 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C43 C47 C46 119.4(7) . . ?
C43 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C53 C48 C49 113.9(7) . . ?
C53 C48 B2 124.3(6) . . ?
C49 C48 B2 121.8(6) . . ?
C50 C49 C48 123.4(7) . . ?
C50 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C49 C50 C51 120.2(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 117.1(7) . . ?
C52 C51 C54B 108.9(13) . . ?
C50 C51 C54B 132.7(12) . . ?
C52 C51 C54A 126.7(8) . . ?
C50 C51 C54A 116.1(9) . . ?
C53 C52 C51 121.6(7) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C48 123.6(7) . . ?
C52 C53 H53 118.2 . . ?
C48 C53 H53 118.2 . . ?
C55A C54A C58A 120.0 . . ?
C55A C54A C51 123.9(7) . . ?
C58A C54A C51 116.1(7) . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A N8A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
N8A C56A H56A 120.0 . . ?
C57A N8A C56A 120.0 . . ?
C58A C57A N8A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
N8A C57A H57A 120.0 . . ?
C57A C58A C54A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C54A C58A H58A 120.0 . . ?
C55B C54B C58B 120.0 . . ?
C55B C54B C51 119.3(14) . . ?
C58B C54B C51 120.4(15) . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C56B N8B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
N8B C56B H56B 120.0 . . ?
C57B N8B C56B 120.0 . . ?
N8B C57B C58B 120.0 . . ?
N8B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C54B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C54B C58B H58B 120.0 . . ?
C59B N9 C61B 120.4(11) . . ?
C63A N9 C65A 116.0(8) . . ?
C63A N9 C59A 116.9(9) . . ?
C65A N9 C59A 107.5(6) . . ?
C59B N9 C63B 101.4(13) . . ?
C61B N9 C63B 110.8(9) . . ?
C59B N9 C65B 110.7(9) . . ?
C61B N9 C65B 107.5(13) . . ?
C63B N9 C65B 105.0(8) . . ?
C63A N9 C61A 108.4(7) . . ?
C65A N9 C61A 102.8(9) . . ?
C59A N9 C61A 103.5(7) . . ?
C60A C59A N9 116.9(10) . . ?
C60A C59A H59A 108.1 . . ?
N9 C59A H59A 108.1 . . ?
C60A C59A H59B 108.1 . . ?
N9 C59A H59B 108.1 . . ?
H59A C59A H59B 107.3 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C62A C61A N9 118.1(11) . . ?
C62A C61A H61A 107.8 . . ?
N9 C61A H61A 107.8 . . ?
C62A C61A H61B 107.8 . . ?
N9 C61A H61B 107.8 . . ?
H61A C61A H61B 107.1 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C64A C63A N9 126.2(12) . . ?
C64A C63A H63A 105.8 . . ?
N9 C63A H63A 105.8 . . ?
C64A C63A H63B 105.8 . . ?
N9 C63A H63B 105.8 . . ?
H63A C63A H63B 106.2 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C66A C65A N9 117.7(9) . . ?
C66A C65A H65A 107.9 . . ?
N9 C65A H65A 107.9 . . ?
C66A C65A H65B 107.9 . . ?
N9 C65A H65B 107.9 . . ?
H65A C65A H65B 107.2 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
N9 C59B C60B 107.5(12) . . ?
N9 C59B H59C 110.2 . . ?
C60B C59B H59C 110.2 . . ?
N9 C59B H59D 110.2 . . ?
C60B C59B H59D 110.2 . . ?
H59C C59B H59D 108.5 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
N9 C61B C62B 102.5(12) . . ?
N9 C61B H61C 111.3 . . ?
C62B C61B H61C 111.3 . . ?
N9 C61B H61D 111.3 . . ?
C62B C61B H61D 111.3 . . ?
H61C C61B H61D 109.2 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N9 C63B C64B 105.5(11) . . ?
N9 C63B H63C 110.6 . . ?
C64B C63B H63C 110.6 . . ?
N9 C63B H63D 110.6 . . ?
C64B C63B H63D 110.6 . . ?
H63C C63B H63D 108.8 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
N9 C65B C66B 101.9(12) . . ?
N9 C65B H65C 111.4 . . ?
C66B C65B H65C 111.4 . . ?
N9 C65B H65D 111.4 . . ?
C66B C65B H65D 111.4 . . ?
H65C C65B H65D 109.3 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 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
B1 O1 N1 C1 -179.4(5) . . . . ?
B1 O1 N1 Zn1 -8.0(6) . . . . ?
B2 O3 N2 C8 164.0(6) . . . . ?
B2 O3 N2 Zn2 -14.9(7) . . . . ?
B1 O4 N3 C13 178.7(6) . . . . ?
B1 O4 N3 Zn1 -4.7(7) . . . . ?
B2 O6 N4 C20 164.9(6) . . . . ?
B2 O6 N4 Zn2 -14.4(7) . . . . ?
B1 O7 N5 C25 168.0(6) . . . . ?
B1 O7 N5 Zn1 -10.4(6) . . . . ?
B2 O9 N6 C32 171.4(5) . . . . ?
B2 O9 N6 Zn2 -12.0(6) . . . . ?
N5 O7 B1 O1 68.3(7) . . . . ?
N5 O7 B1 O4 -57.6(7) . . . . ?
N5 O7 B1 C37 -174.8(5) . . . . ?
N1 O1 B1 O7 -57.0(7) . . . . ?
N1 O1 B1 O4 68.5(7) . . . . ?
N1 O1 B1 C37 -173.4(5) . . . . ?
N3 O4 B1 O7 66.6(7) . . . . ?
N3 O4 B1 O1 -59.7(8) . . . . ?
N3 O4 B1 C37 -177.2(5) . . . . ?
N4 O6 B2 O9 -54.8(7) . . . . ?
N4 O6 B2 O3 72.0(7) . . . . ?
N4 O6 B2 C48 -171.0(5) . . . . ?
N6 O9 B2 O6 71.1(6) . . . . ?
N6 O9 B2 O3 -55.6(7) . . . . ?
N6 O9 B2 C48 -172.2(5) . . . . ?
N2 O3 B2 O6 -53.6(7) . . . . ?
N2 O3 B2 O9 72.9(7) . . . . ?
N2 O3 B2 C48 -170.9(5) . . . . ?
O1 N1 C1 C2 -178.7(5) . . . . ?
Zn1 N1 C1 C2 11.4(10) . . . . ?
N1 C1 C2 C3 -178.9(6) . . . . ?
N1 C1 C2 C7 -1.2(10) . . . . ?
C1 C2 C3 C4 179.0(6) . . . . ?
C7 C2 C3 C4 1.2(10) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C2 C3 C4 C9 -177.7(6) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
C9 C4 C5 C6 176.2(6) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C4 C5 C6 C8 -176.8(6) . . . . ?
Zn2 O2 C7 C6 19.9(8) . . . . ?
Zn1 O2 C7 C6 169.4(4) . . . . ?
Zn2 O2 C7 C2 -161.4(4) . . . . ?
Zn1 O2 C7 C2 -11.9(8) . . . . ?
C5 C6 C7 O2 179.8(6) . . . . ?
C8 C6 C7 O2 -1.7(9) . . . . ?
C5 C6 C7 C2 1.0(9) . . . . ?
C8 C6 C7 C2 179.5(6) . . . . ?
C3 C2 C7 O2 178.9(5) . . . . ?
C1 C2 C7 O2 1.1(9) . . . . ?
C3 C2 C7 C6 -2.3(9) . . . . ?
C1 C2 C7 C6 179.9(6) . . . . ?
O3 N2 C8 C6 -177.3(6) . . . . ?
Zn2 N2 C8 C6 1.4(10) . . . . ?
C5 C6 C8 N2 169.8(6) . . . . ?
C7 C6 C8 N2 -8.7(11) . . . . ?
C5 C4 C9 C10B -9.6(13) . . . . ?
C3 C4 C9 C10B 169.4(11) . . . . ?
C5 C4 C9 C10A 174.3(11) . . . . ?
C3 C4 C9 C10A -6.6(12) . . . . ?
C5 C4 C9 C12A -61.3(11) . . . . ?
C3 C4 C9 C12A 117.8(9) . . . . ?
C5 C4 C9 C11B 114.7(10) . . . . ?
C3 C4 C9 C11B -66.2(11) . . . . ?
C5 C4 C9 C11A 54.3(10) . . . . ?
C3 C4 C9 C11A -126.6(9) . . . . ?
C5 C4 C9 C12B -130.3(10) . . . . ?
C3 C4 C9 C12B 48.8(11) . . . . ?
O4 N3 C13 C14 179.9(6) . . . . ?
Zn1 N3 C13 C14 3.7(10) . . . . ?
N3 C13 C14 C19 4.9(11) . . . . ?
N3 C13 C14 C15 -175.1(7) . . . . ?
C19 C14 C15 C16 0.9(10) . . . . ?
C13 C14 C15 C16 -179.2(6) . . . . ?
C14 C15 C16 C17 0.8(10) . . . . ?
C14 C15 C16 C21 179.0(6) . . . . ?
C15 C16 C17 C18 -2.6(10) . . . . ?
C21 C16 C17 C18 179.2(6) . . . . ?
C16 C17 C18 C19 2.6(11) . . . . ?
C16 C17 C18 C20 -175.5(6) . . . . ?
Zn1 O5 C19 C14 -12.3(10) . . . . ?
Zn2 O5 C19 C14 -156.5(5) . . . . ?
Zn1 O5 C19 C18 167.7(5) . . . . ?
Zn2 O5 C19 C18 23.6(9) . . . . ?
C15 C14 C19 O5 179.3(6) . . . . ?
C13 C14 C19 O5 -0.7(11) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
C13 C14 C19 C18 179.2(6) . . . . ?
C17 C18 C19 O5 179.1(6) . . . . ?
C20 C18 C19 O5 -2.9(10) . . . . ?
C17 C18 C19 C14 -0.8(10) . . . . ?
C20 C18 C19 C14 177.2(6) . . . . ?
O6 N4 C20 C18 -177.9(6) . . . . ?
Zn2 N4 C20 C18 1.3(11) . . . . ?
C17 C18 C20 N4 168.8(7) . . . . ?
C19 C18 C20 N4 -9.3(11) . . . . ?
C17 C16 C21 C22 -45.6(9) . . . . ?
C15 C16 C21 C22 136.3(7) . . . . ?
C17 C16 C21 C24 -166.7(7) . . . . ?
C15 C16 C21 C24 15.2(10) . . . . ?
C17 C16 C21 C23 71.9(8) . . . . ?
C15 C16 C21 C23 -106.2(8) . . . . ?
O7 N5 C25 C26 177.0(6) . . . . ?
Zn1 N5 C25 C26 -4.9(10) . . . . ?
N5 C25 C26 C27 -174.9(6) . . . . ?
N5 C25 C26 C31 2.9(11) . . . . ?
C31 C26 C27 C28 -0.5(10) . . . . ?
C25 C26 C27 C28 177.5(6) . . . . ?
C26 C27 C28 C29 2.0(10) . . . . ?
C26 C27 C28 C33 -176.2(7) . . . . ?
C27 C28 C29 C30 -1.8(10) . . . . ?
C33 C28 C29 C30 176.3(7) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C28 C29 C30 C32 -179.0(6) . . . . ?
Zn2 O8 C31 C30 12.8(9) . . . . ?
Zn1 O8 C31 C30 175.0(4) . . . . ?
Zn2 O8 C31 C26 -169.0(4) . . . . ?
Zn1 O8 C31 C26 -6.9(9) . . . . ?
C29 C30 C31 O8 179.6(6) . . . . ?
C32 C30 C31 O8 -1.3(10) . . . . ?
C29 C30 C31 C26 1.4(9) . . . . ?
C32 C30 C31 C26 -179.5(6) . . . . ?
C27 C26 C31 O8 -179.5(6) . . . . ?
C25 C26 C31 O8 2.7(10) . . . . ?
C27 C26 C31 C30 -1.3(9) . . . . ?
C25 C26 C31 C30 -179.0(6) . . . . ?
O9 N6 C32 C30 179.1(6) . . . . ?
Zn2 N6 C32 C30 3.1(10) . . . . ?
C29 C30 C32 N6 172.8(6) . . . . ?
C31 C30 C32 N6 -6.4(10) . . . . ?
C27 C28 C33 C34 175.8(9) . . . . ?
C29 C28 C33 C34 -2.2(12) . . . . ?
C27 C28 C33 C35 -57.4(10) . . . . ?
C29 C28 C33 C35 124.6(8) . . . . ?
C27 C28 C33 C36 59.4(9) . . . . ?
C29 C28 C33 C36 -118.6(8) . . . . ?
O7 B1 C37 C42 -124.9(7) . . . . ?
O1 B1 C37 C42 -4.7(9) . . . . ?
O4 B1 C37 C42 115.8(7) . . . . ?
O7 B1 C37 C38 51.8(8) . . . . ?
O1 B1 C37 C38 172.0(6) . . . . ?
O4 B1 C37 C38 -67.5(8) . . . . ?
C42 C37 C38 C39 -0.9(11) . . . . ?
B1 C37 C38 C39 -177.8(7) . . . . ?
C37 C38 C39 C40 0.3(12) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
C38 C39 C40 C43 -178.4(7) . . . . ?
C39 C40 C41 C42 -1.0(10) . . . . ?
C43 C40 C41 C42 178.1(6) . . . . ?
C40 C41 C42 C37 0.3(10) . . . . ?
C38 C37 C42 C41 0.6(10) . . . . ?
B1 C37 C42 C41 177.5(6) . . . . ?
C39 C40 C43 C44 -28.5(11) . . . . ?
C41 C40 C43 C44 152.5(8) . . . . ?
C39 C40 C43 C47 153.9(7) . . . . ?
C41 C40 C43 C47 -25.1(10) . . . . ?
C47 C43 C44 C45 -3.6(15) . . . . ?
C40 C43 C44 C45 178.6(10) . . . . ?
C46 N7 C45 C44 2.7(18) . . . . ?
C43 C44 C45 N7 1.1(18) . . . . ?
C45 N7 C46 C47 -3.7(15) . . . . ?
C44 C43 C47 C46 2.5(11) . . . . ?
C40 C43 C47 C46 -179.8(6) . . . . ?
N7 C46 C47 C43 0.9(11) . . . . ?
O6 B2 C48 C53 29.0(9) . . . . ?
O9 B2 C48 C53 -90.6(8) . . . . ?
O3 B2 C48 C53 149.3(7) . . . . ?
O6 B2 C48 C49 -153.9(7) . . . . ?
O9 B2 C48 C49 86.5(8) . . . . ?
O3 B2 C48 C49 -33.6(10) . . . . ?
C53 C48 C49 C50 -2.3(13) . . . . ?
B2 C48 C49 C50 -179.7(9) . . . . ?
C48 C49 C50 C51 -1.5(16) . . . . ?
C49 C50 C51 C52 3.4(15) . . . . ?
C49 C50 C51 C54B -161.7(17) . . . . ?
C49 C50 C51 C54A 179.3(10) . . . . ?
C50 C51 C52 C53 -1.6(13) . . . . ?
C54B C51 C52 C53 166.9(12) . . . . ?
C54A C51 C52 C53 -176.9(9) . . . . ?
C51 C52 C53 C48 -2.4(12) . . . . ?
C49 C48 C53 C52 4.3(11) . . . . ?
B2 C48 C53 C52 -178.5(7) . . . . ?
C52 C51 C54A C55A -161.0(8) . . . . ?
C50 C51 C54A C55A 23.7(13) . . . . ?
C52 C51 C54A C58A 18.5(13) . . . . ?
C50 C51 C54A C58A -156.9(8) . . . . ?
C58A C54A C55A C56A 0.0 . . . . ?
C51 C54A C55A C56A 179.4(11) . . . . ?
C54A C55A C56A N8A 0.0 . . . . ?
C55A C56A N8A C57A 0.0 . . . . ?
C56A N8A C57A C58A 0.0 . . . . ?
N8A C57A C58A C54A 0.0 . . . . ?
C55A C54A C58A C57A 0.0 . . . . ?
C51 C54A C58A C57A -179.5(10) . . . . ?
C52 C51 C54B C55B -121.3(16) . . . . ?
C50 C51 C54B C55B 45(3) . . . . ?
C52 C51 C54B C58B 65.4(18) . . . . ?
C50 C51 C54B C58B -128.5(17) . . . . ?
C58B C54B C55B C56B 0.0 . . . . ?
C51 C54B C55B C56B -173(2) . . . . ?
C54B C55B C56B N8B 0.0 . . . . ?
C55B C56B N8B C57B 0.0 . . . . ?
C56B N8B C57B C58B 0.0 . . . . ?
N8B C57B C58B C54B 0.0 . . . . ?
C55B C54B C58B C57B 0.0 . . . . ?
C51 C54B C58B C57B 173(2) . . . . ?
C63A N9 C59A C60A -171.8(12) . . . . ?
C65A N9 C59A C60A -39.3(15) . . . . ?
C61A N9 C59A C60A 69.0(13) . . . . ?
C63A N9 C61A C62A -54.7(16) . . . . ?
C65A N9 C61A C62A -178.0(12) . . . . ?
C59A N9 C61A C62A 70.2(13) . . . . ?
C65A N9 C63A C64A -94.6(19) . . . . ?
C59A N9 C63A C64A 34(2) . . . . ?
C61A N9 C63A C64A 150.4(17) . . . . ?
C63A N9 C65A C66A -46.6(18) . . . . ?
C59A N9 C65A C66A -179.6(15) . . . . ?
C61A N9 C65A C66A 71.5(17) . . . . ?
C61B N9 C59B C60B -42(2) . . . . ?
C63B N9 C59B C60B 80.5(19) . . . . ?
C65B N9 C59B C60B -168.5(17) . . . . ?
C59B N9 C61B C62B -99.7(18) . . . . ?
C63B N9 C61B C62B 142.4(14) . . . . ?
C65B N9 C61B C62B 28.2(17) . . . . ?
C59B N9 C63B C64B 137.1(15) . . . . ?
C61B N9 C63B C64B -93.9(19) . . . . ?
C65B N9 C63B C64B 21.8(17) . . . . ?
C59B N9 C65B C66B 44(2) . . . . ?
C61B N9 C65B C66B -89(2) . . . . ?
C63B N9 C65B C66B 152.8(19) . . . . ?

_refine_diff_density_max         1.333
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_mm637j1
_database_code_depnum_ccdc_archive 'CCDC 1453507'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H32 B2 N11 O9 Zn2, C8 H20 N'
_chemical_formula_sum            'C57 H52 B2 N12 O9 Zn2'
_chemical_formula_weight         1201.46
_chemical_absolute_configuration ?
_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 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3210 1.4200 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.9652(2)
_cell_length_b                   25.8649(2)
_cell_length_c                   14.10590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6189.71(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8550
_cell_measurement_theta_min      1.9910
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. A, 1995, 51, 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46615
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        24.755
_diffrn_reflns_theta_max         26.822
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Dectris Pilatus 2M'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69791
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                6698
_reflns_number_total             6700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(4)
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.081
_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)+(0.0543P)²+3.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0819
_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
2.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C017(H01F,H01G)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C013(H013), C016(H016)
2.c Idealised Me refined as rotating group:
 C014(H01C,H01D,H01E), C019(H01H,H01I,H01J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Direct
_atom_sites_solution_secondary   Difmap
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
Zn01 Zn 0.69683(2) 0.46018(2) 0.07552(2) 0.02144(10) Uani 1 1 d . . . . .
O10 O 0.74290(13) 0.42562(7) 0.26972(12) 0.0310(4) Uani 1 1 d . . . . .
O12 O 0.61298(11) 0.39217(7) 0.21820(13) 0.0285(4) Uani 1 1 d . . . . .
O11 O 0.73444(12) 0.35338(7) 0.15689(12) 0.0280(4) Uani 1 1 d . . . . .
N83 N 0.59853(13) 0.42764(8) 0.14518(14) 0.0242(4) Uani 1 1 d . . . . .
N85 N 0.74764(14) 0.46820(8) 0.20873(15) 0.0262(4) Uani 1 1 d . . . . .
O0AA O 0.73945(16) 0.46219(8) -0.05987(14) 0.0427(5) Uani 1 1 d . . . . .
N84 N 0.74155(13) 0.38305(8) 0.07420(16) 0.0262(4) Uani 1 1 d . . . . .
O1AA O 0.60864(17) 0.5000 0.0000 0.0442(8) Uani 1 2 d S T P . .
N99 N 0.1113(2) 0.5000 0.0000 0.0574(13) Uani 1 2 d S T P . .
C00B C 0.3639(2) 0.5000 0.0000 0.0271(7) Uani 1 2 d S T P . .
C00C C 0.48816(15) 0.46776(9) 0.06235(18) 0.0266(5) Uani 1 1 d . . . . .
C00D C 0.52420(16) 0.43300(10) 0.13118(17) 0.0265(5) Uani 1 1 d . . . . .
H00D H 0.4898 0.4126 0.1689 0.032 Uiso 1 1 calc R . . . .
C00E C 0.40556(15) 0.46810(10) 0.06079(18) 0.0282(5) Uani 1 1 d . . . . .
H00E H 0.3775 0.4459 0.1025 0.034 Uiso 1 1 calc R . . . .
N00F N 0.5000 0.63063(15) 0.2500 0.0445(9) Uani 1 2 d S T P . .
N1 N 0.96112(15) 0.74680(10) 0.4369(2) 0.0399(6) Uani 1 1 d . . . . .
N2 N 0.70931(18) 0.28093(10) 0.49383(19) 0.0434(6) Uani 1 1 d . . . . .
C00I C 0.78601(17) 0.50490(10) 0.24735(19) 0.0317(6) Uani 1 1 d . . . . .
H00I H 0.8077 0.4983 0.3083 0.038 Uiso 1 1 calc R . . . .
C00J C 0.69928(17) 0.34208(9) 0.32737(16) 0.0257(5) Uani 1 1 d . . . . .
C00K C 0.63273(17) 0.32299(10) 0.37292(19) 0.0286(5) Uani 1 1 d . . . . .
H00K H 0.5819 0.3303 0.3482 0.034 Uiso 1 1 calc R . . . .
C00L C 0.89209(18) 0.67871(11) 0.30634(18) 0.0317(6) Uani 1 1 d . . . . .
C00M C 0.64014(19) 0.29310(11) 0.45479(19) 0.0334(6) Uani 1 1 d . . . . .
H00M H 0.5934 0.2808 0.4843 0.040 Uiso 1 1 calc R . . . .
C00N C 0.98113(17) 0.69662(12) 0.4329(2) 0.0401(6) Uani 1 1 d . . . . .
H00N H 1.0201 0.6845 0.4759 0.048 Uiso 1 1 calc R . . . .
C00O C 0.77267(17) 0.35705(10) 0.00699(18) 0.0300(5) Uani 1 1 d . . . . .
H00O H 0.7850 0.3218 0.0191 0.036 Uiso 1 1 calc R . . . .
C00P C 0.79995(19) 0.55597(10) 0.20738(18) 0.0314(5) Uani 1 1 d . . . . .
C00Q C 0.79085(17) 0.37737(10) -0.08728(17) 0.0309(5) Uani 1 1 d . . . . .
C00R C 0.83906(18) 0.59079(11) 0.26611(19) 0.0329(6) Uani 1 1 d . . . . .
H00R H 0.8570 0.5793 0.3264 0.040 Uiso 1 1 calc R . . . .
C00S C 0.85270(16) 0.64166(10) 0.23958(19) 0.0306(5) Uani 1 1 d . . . . .
C00T C 0.5316(2) 0.5000 0.0000 0.0293(7) Uani 1 2 d S T P . .
C00U C 0.23379(17) 0.45449(15) 0.01313(19) 0.0390(7) Uani 1 1 d . . . . .
H00U H 0.2604 0.4225 0.0220 0.047 Uiso 1 1 calc R . . . .
C00V C 0.77144(19) 0.32846(12) 0.3682(2) 0.0387(6) Uani 1 1 d . . . . .
H00V H 0.8192 0.3399 0.3401 0.046 Uiso 1 1 calc R . . . .
C00W C 0.2749(2) 0.5000 0.0000 0.0333(8) Uani 1 2 d S T P . .
C00X C 0.8705(2) 0.73022(12) 0.3099(2) 0.0374(6) Uani 1 1 d . . . . .
H00X H 0.8311 0.7432 0.2683 0.045 Uiso 1 1 calc R . . . .
C00Y C 0.82790(18) 0.34312(10) -0.1502(2) 0.0317(6) Uani 1 1 d . . . . .
H00Y H 0.8363 0.3084 -0.1309 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.94874(19) 0.66143(12) 0.3702(2) 0.0379(6) Uani 1 1 d . . . . .
H00Z H 0.9648 0.6262 0.3708 0.045 Uiso 1 1 calc R . . . .
C010 C 0.77497(18) 0.42903(10) -0.11538(18) 0.0310(6) Uani 1 1 d . . . . .
C011 C 0.15205(19) 0.45723(19) 0.0129(2) 0.0518(9) Uani 1 1 d . . . . .
H011 H 0.1235 0.4261 0.0228 0.062 Uiso 1 1 calc R . . . .
C012 C 0.4706(3) 0.66524(14) 0.3280(3) 0.0539(9) Uani 1 1 d . . . . .
H01A H 0.4289 0.6878 0.3014 0.065 Uiso 1 1 calc R . . . .
H01B H 0.5146 0.6879 0.3479 0.065 Uiso 1 1 calc R . . . .
C013 C 0.90640(19) 0.76262(11) 0.3744(2) 0.0384(6) Uani 1 1 d . . . . .
H013 H 0.8917 0.7981 0.3746 0.046 Uiso 1 1 calc R . . . .
C014 C 0.4380(3) 0.63914(17) 0.4151(3) 0.0638(11) Uani 1 1 d . . . . .
H01C H 0.3889 0.6213 0.3989 0.096 Uiso 1 1 calc GR . . . .
H01D H 0.4276 0.6651 0.4640 0.096 Uiso 1 1 calc GR . . . .
H01E H 0.4764 0.6140 0.4389 0.096 Uiso 1 1 calc GR . . . .
B2 B 0.69720(18) 0.38032(10) 0.23715(18) 0.0242(5) Uani 1 1 d . . . . .
C016 C 0.7737(2) 0.29803(14) 0.4502(2) 0.0453(8) Uani 1 1 d . . . . .
H016 H 0.8237 0.2892 0.4759 0.054 Uiso 1 1 calc R . . . .
C017 C 0.5651(3) 0.59467(17) 0.2861(3) 0.0582(10) Uani 1 1 d . . . . .
H01F H 0.5423 0.5717 0.3350 0.070 Uiso 1 1 calc R . . . .
H01G H 0.5826 0.5726 0.2328 0.070 Uiso 1 1 calc R . . . .
C019 C 0.6350(3) 0.6202(3) 0.3268(4) 0.0879(17) Uani 1 1 d . . . . .
H01H H 0.6602 0.6417 0.2782 0.132 Uiso 1 1 calc GR . . . .
H01I H 0.6723 0.5939 0.3488 0.132 Uiso 1 1 calc GR . . . .
H01J H 0.6189 0.6420 0.3802 0.132 Uiso 1 1 calc GR . . . .


_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
Zn01 Zn01 2.9634(5) 4_565 ?
Zn01 N83 2.111(2) . ?
Zn01 N85 2.078(2) . ?
Zn01 O0AA 2.0427(19) . ?
Zn01 O0AA 2.146(2) 4_565 ?
Zn01 N84 2.135(2) . ?
Zn01 O1AA 2.106(2) . ?
O10 N85 1.400(2) . ?
O10 B2 1.478(3) . ?
O12 N83 1.401(2) . ?
O12 B2 1.486(4) . ?
O11 N84 1.401(3) . ?
O11 B2 1.472(3) . ?
N83 C00D 1.284(3) . ?
N85 C00I 1.273(3) . ?
O0AA Zn01 2.145(2) 4_565 ?
O0AA C010 1.308(3) . ?
N84 C00O 1.277(3) . ?
O1AA Zn01 2.106(2) 4_565 ?
O1AA C00T 1.306(5) . ?
N99 C011 1.317(5) . ?
N99 C011 1.317(5) 4_565 ?
C00B C00E 1.384(3) . ?
C00B C00E 1.384(3) 4_565 ?
C00B C00W 1.510(6) . ?
C00C C00D 1.458(3) . ?
C00C C00E 1.402(3) . ?
C00C C00T 1.419(3) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
N00F C012 1.503(4) . ?
N00F C012 1.503(4) 3_655 ?
N00F C017 1.532(5) 3_655 ?
N00F C017 1.532(5) . ?
N1 C00N 1.343(4) . ?
N1 C013 1.344(4) . ?
N2 C00M 1.334(4) . ?
N2 C016 1.329(5) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.456(3) . ?
C00J C00K 1.390(4) . ?
C00J C00V 1.398(4) . ?
C00J B2 1.612(3) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.395(4) . ?
C00L C00S 1.501(4) . ?
C00L C00X 1.383(4) . ?
C00L C00Z 1.391(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.383(4) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.463(3) . ?
C00P C00R 1.392(4) . ?
C00P C010 1.419(3) 4_565 ?
C00Q C00Y 1.402(4) . ?
C00Q C010 1.420(3) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.387(4) . ?
C00S C00Y 1.387(4) 4_565 ?
C00T C00C 1.419(3) 4_565 ?
C00U H00U 0.9500 . ?
C00U C00W 1.381(4) . ?
C00U C011 1.389(4) . ?
C00V H00V 0.9500 . ?
C00V C016 1.400(4) . ?
C00W C00U 1.381(4) 4_565 ?
C00X H00X 0.9500 . ?
C00X C013 1.378(4) . ?
C00Y C00S 1.387(4) 4_565 ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C00P 1.419(3) 4_565 ?
C011 H011 0.9500 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C014 1.507(5) . ?
C013 H013 0.9500 . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C016 H016 0.9500 . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C017 C019 1.473(7) . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C019 H01J 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
N83 Zn01 Zn01 127.73(6) . 4_565 ?
N83 Zn01 O0AA 133.42(9) . 4_565 ?
N83 Zn01 N84 84.97(8) . . ?
N85 Zn01 Zn01 125.50(6) . 4_565 ?
N85 Zn01 N83 86.94(9) . . ?
N85 Zn01 O0AA 81.94(8) . 4_565 ?
N85 Zn01 N84 87.35(9) . . ?
N85 Zn01 O1AA 134.70(6) . . ?
O0AA Zn01 Zn01 46.38(6) . 4_565 ?
O0AA Zn01 Zn01 43.57(5) 4_565 4_565 ?
O0AA Zn01 N83 136.48(10) . . ?
O0AA Zn01 N85 134.11(10) . . ?
O0AA Zn01 O0AA 76.15(11) . 4_565 ?
O0AA Zn01 N84 83.67(8) . . ?
O0AA Zn01 O1AA 76.47(8) . . ?
N84 Zn01 Zn01 130.04(6) . 4_565 ?
N84 Zn01 O0AA 138.94(9) . 4_565 ?
O1AA Zn01 Zn01 45.28(6) . 4_565 ?
O1AA Zn01 N83 82.49(8) . . ?
O1AA Zn01 O0AA 74.32(8) . 4_565 ?
O1AA Zn01 N84 134.86(7) . . ?
N85 O10 B2 117.57(18) . . ?
N83 O12 B2 115.83(18) . . ?
N84 O11 B2 114.71(17) . . ?
O12 N83 Zn01 117.72(15) . . ?
C00D N83 Zn01 131.40(17) . . ?
C00D N83 O12 110.8(2) . . ?
O10 N85 Zn01 116.96(15) . . ?
C00I N85 Zn01 132.33(17) . . ?
C00I N85 O10 110.7(2) . . ?
Zn01 O0AA Zn01 90.04(8) . 4_565 ?
C010 O0AA Zn01 135.00(17) . 4_565 ?
C010 O0AA Zn01 134.90(17) . . ?
O11 N84 Zn01 118.28(15) . . ?
C00O N84 Zn01 130.23(18) . . ?
C00O N84 O11 111.43(19) . . ?
Zn01 O1AA Zn01 89.45(11) . 4_565 ?
C00T O1AA Zn01 135.28(6) . 4_565 ?
C00T O1AA Zn01 135.28(6) . . ?
C011 N99 C011 116.7(4) . 4_565 ?
C00E C00B C00E 118.5(3) . 4_565 ?
C00E C00B C00W 120.73(17) . . ?
C00E C00B C00W 120.73(17) 4_565 . ?
C00E C00C C00D 115.7(2) . . ?
C00E C00C C00T 120.4(2) . . ?
C00T C00C C00D 123.9(2) . . ?
N83 C00D C00C 125.5(2) . . ?
N83 C00D H00D 117.2 . . ?
C00C C00D H00D 117.2 . . ?
C00B C00E C00C 121.6(2) . . ?
C00B C00E H00E 119.2 . . ?
C00C C00E H00E 119.2 . . ?
C012 N00F C012 106.9(4) 3_655 . ?
C012 N00F C017 111.4(2) . 3_655 ?
C012 N00F C017 111.4(2) 3_655 . ?
C012 N00F C017 111.0(2) . . ?
C012 N00F C017 110.9(2) 3_655 3_655 ?
C017 N00F C017 105.2(4) 3_655 . ?
C00N N1 C013 116.2(3) . . ?
C016 N2 C00M 117.0(2) . . ?
N85 C00I H00I 116.8 . . ?
N85 C00I C00P 126.4(2) . . ?
C00P C00I H00I 116.8 . . ?
C00K C00J C00V 115.6(2) . . ?
C00K C00J B2 124.4(2) . . ?
C00V C00J B2 119.9(2) . . ?
C00J C00K H00K 119.8 . . ?
C00J C00K C00M 120.4(3) . . ?
C00M C00K H00K 119.8 . . ?
C00X C00L C00S 121.3(3) . . ?
C00X C00L C00Z 118.0(3) . . ?
C00Z C00L C00S 120.6(3) . . ?
N2 C00M C00K 123.5(3) . . ?
N2 C00M H00M 118.3 . . ?
C00K C00M H00M 118.3 . . ?
N1 C00N H00N 117.9 . . ?
N1 C00N C00Z 124.2(3) . . ?
C00Z C00N H00N 117.9 . . ?
N84 C00O H00O 117.5 . . ?
N84 C00O C00Q 125.0(2) . . ?
C00Q C00O H00O 117.5 . . ?
C00R C00P C00I 115.7(2) . . ?
C00R C00P C010 120.6(2) . 4_565 ?
C010 C00P C00I 123.6(2) 4_565 . ?
C00Y C00Q C00O 116.3(2) . . ?
C00Y C00Q C010 120.2(2) . . ?
C010 C00Q C00O 123.5(2) . . ?
C00P C00R H00R 118.9 . . ?
C00S C00R C00P 122.2(2) . . ?
C00S C00R H00R 118.9 . . ?
C00R C00S C00L 120.7(2) . . ?
C00Y C00S C00L 121.6(2) 4_565 . ?
C00Y C00S C00R 117.6(2) 4_565 . ?
O1AA C00T C00C 121.33(16) . . ?
O1AA C00T C00C 121.33(16) . 4_565 ?
C00C C00T C00C 117.3(3) . 4_565 ?
C00W C00U H00U 121.3 . . ?
C00W C00U C011 117.4(4) . . ?
C011 C00U H00U 121.3 . . ?
C00J C00V H00V 119.8 . . ?
C00J C00V C016 120.4(3) . . ?
C016 C00V H00V 119.8 . . ?
C00U C00W C00B 120.3(2) 4_565 . ?
C00U C00W C00B 120.3(2) . . ?
C00U C00W C00U 119.3(4) 4_565 . ?
C00L C00X H00X 120.2 . . ?
C013 C00X C00L 119.5(3) . . ?
C013 C00X H00X 120.2 . . ?
C00Q C00Y H00Y 118.9 . . ?
C00S C00Y C00Q 122.1(2) 4_565 . ?
C00S C00Y H00Y 118.9 4_565 . ?
C00L C00Z H00Z 120.7 . . ?
C00N C00Z C00L 118.5(3) . . ?
C00N C00Z H00Z 120.7 . . ?
O0AA C010 C00P 120.4(2) . 4_565 ?
O0AA C010 C00Q 122.5(2) . . ?
C00P C010 C00Q 117.1(2) 4_565 . ?
N99 C011 C00U 124.6(4) . . ?
N99 C011 H011 117.7 . . ?
C00U C011 H011 117.7 . . ?
N00F C012 H01A 108.1 . . ?
N00F C012 H01B 108.1 . . ?
N00F C012 C014 116.8(3) . . ?
H01A C012 H01B 107.3 . . ?
C014 C012 H01A 108.1 . . ?
C014 C012 H01B 108.1 . . ?
N1 C013 C00X 123.6(3) . . ?
N1 C013 H013 118.2 . . ?
C00X C013 H013 118.2 . . ?
C012 C014 H01C 109.5 . . ?
C012 C014 H01D 109.5 . . ?
C012 C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
O10 B2 O12 113.4(2) . . ?
O10 B2 C00J 103.27(19) . . ?
O12 B2 C00J 106.8(2) . . ?
O11 B2 O10 112.9(2) . . ?
O11 B2 O12 111.8(2) . . ?
O11 B2 C00J 107.90(18) . . ?
N2 C016 C00V 123.2(3) . . ?
N2 C016 H016 118.4 . . ?
C00V C016 H016 118.4 . . ?
N00F C017 H01F 108.3 . . ?
N00F C017 H01G 108.3 . . ?
H01F C017 H01G 107.4 . . ?
C019 C017 N00F 116.0(4) . . ?
C019 C017 H01F 108.3 . . ?
C019 C017 H01G 108.3 . . ?
C017 C019 H01H 109.5 . . ?
C017 C019 H01I 109.5 . . ?
C017 C019 H01J 109.5 . . ?
H01H C019 H01I 109.5 . . ?
H01H C019 H01J 109.5 . . ?
H01I C019 H01J 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
Zn01 N83 C00D C00C -4.1(4) . . . . ?
Zn01 N85 C00I C00P 5.4(5) . . . . ?
Zn01 O0AA C010 C00P -177.7(2) . . . 4_565 ?
Zn01 O0AA C010 C00P 6.0(5) 4_565 . . 4_565 ?
Zn01 O0AA C010 C00Q -174.5(2) 4_565 . . . ?
Zn01 O0AA C010 C00Q 1.8(5) . . . . ?
Zn01 N84 C00O C00Q 5.3(5) . . . . ?
Zn01 O1AA C00T C00C 0.56(12) . . . . ?
Zn01 O1AA C00T C00C -179.44(12) 4_565 . . . ?
Zn01 O1AA C00T C00C 0.55(12) 4_565 . . 4_565 ?
Zn01 O1AA C00T C00C -179.44(12) . . . 4_565 ?
O10 N85 C00I C00P -177.0(3) . . . . ?
O12 N83 C00D C00C 178.3(2) . . . . ?
O11 N84 C00O C00Q -177.6(3) . . . . ?
N83 O12 B2 O10 63.3(3) . . . . ?
N83 O12 B2 O11 -65.8(2) . . . . ?
N83 O12 B2 C00J 176.35(18) . . . . ?
N85 O10 B2 O12 -60.5(3) . . . . ?
N85 O10 B2 O11 68.1(3) . . . . ?
N85 O10 B2 C00J -175.7(2) . . . . ?
N85 C00I C00P C00R 175.7(3) . . . . ?
N85 C00I C00P C010 -3.3(5) . . . 4_565 ?
N84 O11 B2 O10 -62.7(3) . . . . ?
N84 O11 B2 O12 66.6(3) . . . . ?
N84 O11 B2 C00J -176.2(2) . . . . ?
N84 C00O C00Q C00Y 177.5(3) . . . . ?
N84 C00O C00Q C010 -0.6(5) . . . . ?
C00D C00C C00E C00B 178.8(2) . . . . ?
C00D C00C C00T O1AA 0.7(3) . . . . ?
C00D C00C C00T C00C -179.3(3) . . . 4_565 ?
C00E C00B C00E C00C 0.43(17) 4_565 . . . ?
C00E C00B C00W C00U -37.16(18) . . . . ?
C00E C00B C00W C00U 142.84(18) 4_565 . . . ?
C00E C00B C00W C00U 142.84(18) . . . 4_565 ?
C00E C00B C00W C00U -37.16(18) 4_565 . . 4_565 ?
C00E C00C C00D N83 -178.6(3) . . . . ?
C00E C00C C00T O1AA -179.59(17) . . . . ?
C00E C00C C00T C00C 0.42(17) . . . 4_565 ?
N1 C00N C00Z C00L 0.5(5) . . . . ?
C00I C00P C00R C00S -176.5(3) . . . . ?
C00J C00K C00M N2 -0.2(4) . . . . ?
C00J C00V C016 N2 -0.6(6) . . . . ?
C00K C00J C00V C016 -0.7(4) . . . . ?
C00K C00J B2 O10 122.7(3) . . . . ?
C00K C00J B2 O12 2.9(3) . . . . ?
C00K C00J B2 O11 -117.5(3) . . . . ?
C00L C00X C013 N1 -1.6(5) . . . . ?
C00M N2 C016 C00V 1.4(5) . . . . ?
C00N N1 C013 C00X 1.1(5) . . . . ?
C00O C00Q C00Y C00S -176.0(3) . . . 4_565 ?
C00O C00Q C010 O0AA -3.0(5) . . . . ?
C00O C00Q C010 C00P 176.5(3) . . . 4_565 ?
C00P C00R C00S C00L 177.4(3) . . . . ?
C00P C00R C00S C00Y -1.8(5) . . . 4_565 ?
C00S C00L C00X C013 178.0(3) . . . . ?
C00S C00L C00Z C00N -177.5(3) . . . . ?
C00T C00C C00D N83 1.1(4) . . . . ?
C00T C00C C00E C00B -0.9(3) . . . . ?
C00V C00J C00K C00M 1.1(4) . . . . ?
C00V C00J B2 O10 -53.5(3) . . . . ?
C00V C00J B2 O12 -173.3(2) . . . . ?
C00V C00J B2 O11 66.3(3) . . . . ?
C00W C00B C00E C00C -179.57(17) . . . . ?
C00W C00U C011 N99 0.8(4) . . . . ?
C00X C00L C00S C00R -144.0(3) . . . . ?
C00X C00L C00S C00Y 35.3(4) . . . 4_565 ?
C00X C00L C00Z C00N -0.9(4) . . . . ?
C00Y C00Q C010 O0AA 178.9(3) . . . . ?
C00Y C00Q C010 C00P -1.6(5) . . . 4_565 ?
C00Z C00L C00S C00R 32.5(4) . . . . ?
C00Z C00L C00S C00Y -148.2(3) . . . 4_565 ?
C00Z C00L C00X C013 1.4(4) . . . . ?
C010 C00P C00R C00S 2.5(5) 4_565 . . . ?
C010 C00Q C00Y C00S 2.3(5) . . . 4_565 ?
C011 N99 C011 C00U -0.4(2) 4_565 . . . ?
C011 C00U C00W C00B 179.6(2) . . . . ?
C011 C00U C00W C00U -0.4(2) . . . 4_565 ?
C012 N00F C012 C014 -179.8(5) 3_655 . . . ?
C012 N00F C017 C019 -58.3(5) . . . . ?
C012 N00F C017 C019 60.7(4) 3_655 . . . ?
C013 N1 C00N C00Z -0.6(5) . . . . ?
B2 O10 N85 Zn01 -4.5(3) . . . . ?
B2 O10 N85 C00I 177.5(2) . . . . ?
B2 O12 N83 Zn01 -1.4(3) . . . . ?
B2 O12 N83 C00D 176.5(2) . . . . ?
B2 O11 N84 Zn01 -1.1(3) . . . . ?
B2 O11 N84 C00O -178.6(2) . . . . ?
B2 C00J C00K C00M -175.3(2) . . . . ?
B2 C00J C00V C016 175.8(3) . . . . ?
C016 N2 C00M C00K -1.0(5) . . . . ?
C017 N00F C012 C014 58.8(5) 3_655 . . . ?
C017 N00F C012 C014 -58.1(5) . . . . ?
C017 N00F C017 C019 -179.0(5) 3_655 . . . ?

_shelx_SHELXL_version_number     2014/7
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1453508'

_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_publcif_datablock.id            {cb9d6a07-3bb7-4cd3-ac8e-0ef00daa2ce8}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H40 B2 N11 O9 Zn2, 0.5(C8 H20 N)'
_chemical_formula_sum            'C65 H50 B2 N11.50 O9 Zn2'
_chemical_formula_weight         1288.52

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   24.0018(8)
_cell_length_b                   26.4540(8)
_cell_length_c                   25.9813(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.749(5)
_cell_angle_gamma                90
_cell_volume                     14858.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    23563
_cell_measurement_theta_min      3.4910
_cell_measurement_theta_max      28.9400

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             5300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.193
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_reflns_number            81462
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18615
_reflns_number_gt                13216
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+15.5692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18615
_refine_ls_number_parameters     809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.46669(2) 0.18017(2) 0.13769(2) 0.02990(8) Uani 1 1 d . . . . .
Zn2 Zn 0.59832(2) 0.17432(2) 0.15924(2) 0.02819(7) Uani 1 1 d . . . . .
O1 O 0.33416(8) 0.14492(7) 0.07893(8) 0.0414(4) Uani 1 1 d . . . . .
O2 O 0.51670(8) 0.13877(6) 0.10239(7) 0.0328(4) Uani 1 1 d . . . . .
O3 O 0.70046(8) 0.13970(7) 0.12887(7) 0.0387(4) Uani 1 1 d . . . . .
O4 O 0.34511(8) 0.23658(7) 0.09832(8) 0.0442(4) Uani 1 1 d . . . . .
O5 O 0.53054(8) 0.23280(6) 0.13244(8) 0.0353(4) Uani 1 1 d . . . . .
O6 O 0.71828(8) 0.22292(6) 0.17593(8) 0.0378(4) Uani 1 1 d . . . . .
O7 O 0.36437(8) 0.17676(8) 0.17688(8) 0.0454(5) Uani 1 1 d . . . . .
O8 O 0.54912(8) 0.16217(7) 0.20833(7) 0.0360(4) Uani 1 1 d . . . . .
O9 O 0.73136(7) 0.14546(7) 0.23235(7) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.39184(9) 0.13961(8) 0.07798(9) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.40946(13) -0.03654(10) -0.19991(11) 0.0582(7) Uani 1 1 d . . . . .
N3 N 0.63685(9) 0.13540(8) 0.11154(8) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.40742(9) 0.24397(8) 0.11200(9) 0.0348(4) Uani 1 1 d . . . . .
N5 N 0.55932(15) 0.55005(11) 0.16904(19) 0.0863(11) Uani 1 1 d . . . . .
N6 N 0.65697(9) 0.23463(7) 0.16331(8) 0.0307(4) Uani 1 1 d . . . . .
N7 N 0.42780(9) 0.16964(8) 0.19631(9) 0.0357(5) Uani 1 1 d . . . . .
N8 N 0.65161(13) 0.10332(12) 0.55822(10) 0.0573(7) Uani 1 1 d . . . . .
N9 N 0.67426(9) 0.15007(7) 0.23401(8) 0.0297(4) Uani 1 1 d . . . . .
N10 N -0.06178(11) 0.22542(11) 0.03839(12) 0.0578(7) Uani 1 1 d . . . . .
N11 N 1.12599(13) 0.15046(14) 0.25086(13) 0.0680(8) Uani 1 1 d . . . . .
B1 B 0.32911(13) 0.18641(11) 0.11480(12) 0.0351(6) Uani 1 1 d . . . . .
B2 B 0.73559(13) 0.16929(10) 0.18199(11) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.38772(12) 0.11306(10) 0.03519(11) 0.0380(5) Uani 1 1 d . . . . .
H1 H 0.3476 0.1016 0.0098 0.046 Uiso 1 1 calc R U . . .
C2 C 0.43800(11) 0.09881(9) 0.02171(10) 0.0341(5) Uani 1 1 d . . . . .
C3 C 0.42229(12) 0.07017(9) -0.02786(10) 0.0361(5) Uani 1 1 d . . . . .
H3 H 0.3801 0.0615 -0.0498 0.043 Uiso 1 1 calc R U . . .
C4 C 0.46506(12) 0.05381(8) -0.04652(10) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.52689(11) 0.06754(9) -0.01306(10) 0.0336(5) Uani 1 1 d . . . . .
H5 H 0.5575 0.0570 -0.0248 0.040 Uiso 1 1 calc R U . . .
C6 C 0.54516(11) 0.09614(9) 0.03679(10) 0.0314(5) Uani 1 1 d . . . . .
C7 C 0.50087(11) 0.11250(8) 0.05551(9) 0.0299(5) Uani 1 1 d . . . . .
C8 C 0.44638(13) 0.02276(9) -0.09918(11) 0.0387(6) Uani 1 1 d . . . . .
C9 C 0.38469(15) 0.00862(13) -0.13212(13) 0.0560(8) Uani 1 1 d . . . . .
H9 H 0.3536 0.0190 -0.1211 0.067 Uiso 1 1 calc R U . . .
C10 C 0.36910(16) -0.02037(14) -0.18063(14) 0.0630(9) Uani 1 1 d . . . . .
H10 H 0.3269 -0.0295 -0.2018 0.076 Uiso 1 1 calc R U . . .
C11 C 0.46783(16) -0.02446(12) -0.16786(14) 0.0579(8) Uani 1 1 d . . . . .
H11 H 0.4980 -0.0363 -0.1795 0.069 Uiso 1 1 calc R U . . .
C12 C 0.48824(14) 0.00447(11) -0.11822(12) 0.0497(7) Uani 1 1 d . . . . .
H12 H 0.5311 0.0117 -0.0973 0.060 Uiso 1 1 calc R U . . .
C13 C 0.61090(11) 0.10764(9) 0.06700(10) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.6371 0.0931 0.0522 0.040 Uiso 1 1 calc R U . . .
C14 C 0.41955(11) 0.29090(10) 0.10909(11) 0.0370(5) Uani 1 1 d . . . . .
H14 H 0.3857 0.3138 0.0961 0.044 Uiso 1 1 calc R U . . .
C15 C 0.48059(12) 0.31203(9) 0.12398(10) 0.0340(5) Uani 1 1 d . . . . .
C16 C 0.48551(12) 0.36450(9) 0.12849(11) 0.0372(5) Uani 1 1 d . . . . .
H16 H 0.4492 0.3840 0.1198 0.045 Uiso 1 1 calc R U . . .
C17 C 0.54177(12) 0.38927(9) 0.14531(11) 0.0361(5) Uani 1 1 d . . . . .
C18 C 0.59382(11) 0.36034(9) 0.15624(10) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.6325 0.3768 0.1673 0.038 Uiso 1 1 calc R U . . .
C19 C 0.59110(11) 0.30770(9) 0.15145(9) 0.0292(5) Uani 1 1 d . . . . .
C20 C 0.53399(11) 0.28227(9) 0.13598(9) 0.0302(5) Uani 1 1 d . . . . .
C21 C 0.54727(13) 0.44460(10) 0.15279(12) 0.0430(6) Uani 1 1 d . . . . .
C22 C 0.50939(15) 0.47191(11) 0.17097(16) 0.0587(8) Uani 1 1 d . . . . .
H22 H 0.4785 0.4551 0.1783 0.070 Uiso 1 1 calc R U . . .
C23 C 0.51717(18) 0.52384(12) 0.1783(2) 0.0785(12) Uani 1 1 d . . . . .
H23 H 0.4909 0.5417 0.1907 0.094 Uiso 1 1 calc R U . . .
C24 C 0.59467(17) 0.52320(13) 0.15151(19) 0.0750(11) Uani 1 1 d . . . . .
H24 H 0.6243 0.5410 0.1434 0.090 Uiso 1 1 calc R U . . .
C25 C 0.59151(15) 0.47176(11) 0.14427(15) 0.0560(8) Uani 1 1 d . . . . .
H25 H 0.6197 0.4549 0.1334 0.067 Uiso 1 1 calc R U . . .
C26 C 0.64934(11) 0.28255(9) 0.16431(9) 0.0301(5) Uani 1 1 d . . . . .
H26 H 0.6848 0.3033 0.1743 0.036 Uiso 1 1 calc R U . . .
C27 C 0.45459(12) 0.16071(10) 0.25028(11) 0.0363(5) Uani 1 1 d . . . . .
H27 H 0.4290 0.1595 0.2697 0.044 Uiso 1 1 calc R U . . .
C28 C 0.52066(11) 0.15228(9) 0.28463(10) 0.0319(5) Uani 1 1 d . . . . .
C29 C 0.53940(12) 0.14322(9) 0.34275(10) 0.0346(5) Uani 1 1 d . . . . .
H29 H 0.5093 0.1446 0.3573 0.042 Uiso 1 1 calc R U . . .
C30 C 0.59977(12) 0.13233(9) 0.37998(10) 0.0338(5) Uani 1 1 d . . . . .
C31 C 0.64329(12) 0.13080(9) 0.35765(10) 0.0340(5) Uani 1 1 d . . . . .
H31 H 0.6850 0.1228 0.3825 0.041 Uiso 1 1 calc R U . . .
C32 C 0.62767(11) 0.14068(9) 0.30020(10) 0.0309(5) Uani 1 1 d . . . . .
C33 C 0.56503(11) 0.15211(8) 0.26208(9) 0.0299(5) Uani 1 1 d . . . . .
C34 C 0.61792(12) 0.12195(10) 0.44151(10) 0.0378(5) Uani 1 1 d . . . . .
C35 C 0.58842(15) 0.14549(12) 0.47047(11) 0.0492(7) Uani 1 1 d . . . . .
H35 H 0.5557 0.1687 0.4512 0.059 Uiso 1 1 calc R U . . .
C36 C 0.60704(17) 0.13480(14) 0.52792(13) 0.0579(8) Uani 1 1 d . . . . .
H36 H 0.5860 0.1515 0.5467 0.069 Uiso 1 1 calc R U . . .
C37 C 0.67993(15) 0.08071(15) 0.53043(13) 0.0613(9) Uani 1 1 d . . . . .
H37 H 0.7126 0.0579 0.5511 0.074 Uiso 1 1 calc R U . . .
C38 C 0.66449(14) 0.08853(13) 0.47260(12) 0.0526(7) Uani 1 1 d . . . . .
H38 H 0.6860 0.0709 0.4548 0.063 Uiso 1 1 calc R U . . .
C39 C 0.67814(11) 0.13954(9) 0.28359(10) 0.0312(5) Uani 1 1 d . . . . .
H39 H 0.7177 0.1301 0.3121 0.037 Uiso 1 1 calc R U . . .
C40 C 0.25664(12) 0.19028(11) 0.10073(11) 0.0398(6) Uani 1 1 d . . . . .
C41 C 0.23004(14) 0.16628(14) 0.13183(17) 0.0667(10) Uani 1 1 d . . . . .
H41 H 0.2556 0.1455 0.1630 0.080 Uiso 1 1 calc R U . . .
C42 C 0.16825(14) 0.17090(13) 0.11987(16) 0.0607(9) Uani 1 1 d . . . . .
H42 H 0.1526 0.1535 0.1428 0.073 Uiso 1 1 calc R U . . .
C43 C 0.12940(12) 0.20025(12) 0.07545(11) 0.0443(6) Uani 1 1 d . . . . .
C44 C 0.15450(16) 0.2243(2) 0.04316(15) 0.0853(15) Uani 1 1 d . . . . .
H44 H 0.1289 0.2448 0.0118 0.102 Uiso 1 1 calc R U . . .
C45 C 0.21615(15) 0.21885(19) 0.05584(15) 0.0804(13) Uani 1 1 d . . . . .
H45 H 0.2315 0.2357 0.0324 0.097 Uiso 1 1 calc R U . . .
C46 C 0.06310(12) 0.20784(11) 0.06262(12) 0.0441(6) Uani 1 1 d . . . . .
C47 C 0.04146(14) 0.20353(16) 0.10388(14) 0.0656(10) Uani 1 1 d . . . . .
H47 H 0.0690 0.1940 0.1417 0.079 Uiso 1 1 calc R U . . .
C48 C -0.01999(14) 0.21293(17) 0.09043(16) 0.0734(11) Uani 1 1 d . . . . .
H48 H -0.0330 0.2103 0.1200 0.088 Uiso 1 1 calc R U . . .
C49 C -0.04084(13) 0.22950(11) -0.00146(12) 0.0454(6) Uani 1 1 d . . . . .
H49 H -0.0696 0.2385 -0.0391 0.054 Uiso 1 1 calc R U . . .
C50 C 0.01927(12) 0.22156(11) 0.00857(11) 0.0434(6) Uani 1 1 d . . . . .
H50 H 0.0311 0.2255 -0.0216 0.052 Uiso 1 1 calc R U . . .
C51 C 0.80693(11) 0.16659(9) 0.19371(9) 0.0299(5) Uani 1 1 d . . . . .
C52 C 0.83583(12) 0.12027(9) 0.19657(10) 0.0359(5) Uani 1 1 d . . . . .
H52 H 0.8126 0.0900 0.1912 0.043 Uiso 1 1 calc R U . . .
C53 C 0.89736(12) 0.11706(10) 0.20705(11) 0.0374(5) Uani 1 1 d . . . . .
H53 H 0.9156 0.0848 0.2089 0.045 Uiso 1 1 calc R U . . .
C54 C 0.93307(11) 0.16056(9) 0.21487(10) 0.0319(5) Uani 1 1 d . . . . .
C55 C 0.90444(11) 0.20724(9) 0.21172(10) 0.0341(5) Uani 1 1 d . . . . .
H55 H 0.9274 0.2375 0.2165 0.041 Uiso 1 1 calc R U . . .
C56 C 0.84320(11) 0.20970(9) 0.20171(10) 0.0319(5) Uani 1 1 d . . . . .
H56 H 0.8251 0.2419 0.2002 0.038 Uiso 1 1 calc R U . . .
C57 C 0.99980(12) 0.15725(10) 0.22703(11) 0.0377(5) Uani 1 1 d . . . . .
C58 C 1.02306(15) 0.11565(12) 0.21067(14) 0.0538(7) Uani 1 1 d . . . . .
H58 H 0.9966 0.0884 0.1910 0.065 Uiso 1 1 calc R U . . .
C59 C 1.08517(17) 0.11400(15) 0.22310(16) 0.0664(9) Uani 1 1 d . . . . .
H59 H 1.0999 0.0851 0.2112 0.080 Uiso 1 1 calc R U . . .
C60 C 1.10229(14) 0.19084(15) 0.26613(14) 0.0599(9) Uani 1 1 d . . . . .
H60 H 1.1296 0.2176 0.2860 0.072 Uiso 1 1 calc R U . . .
C61 C 1.04074(13) 0.19565(12) 0.25470(12) 0.0470(7) Uani 1 1 d . . . . .
H61 H 1.0266 0.2254 0.2659 0.056 Uiso 1 1 calc R U . . .
N12 N -0.2500 0.20313(12) 0.0000 0.0343(6) Uani 1 2 d S T P . .
C62 C -0.22639(13) 0.23585(12) 0.05362(11) 0.0462(6) Uani 1 1 d . . . . .
H62A H -0.2143 0.2134 0.0873 0.055 Uiso 1 1 calc R U . . .
H62B H -0.1887 0.2537 0.0571 0.055 Uiso 1 1 calc R U . . .
C63 C -0.27147(16) 0.27432(13) 0.05549(14) 0.0590(8) Uani 1 1 d . . . . .
H63A H -0.2801 0.2993 0.0251 0.089 Uiso 1 1 calc R U . . .
H63B H -0.2537 0.2914 0.0927 0.089 Uiso 1 1 calc R U . . .
H63C H -0.3100 0.2574 0.0500 0.089 Uiso 1 1 calc R U . . .
C64 C -0.19736(14) 0.17100(13) 0.00134(12) 0.0497(7) Uani 1 1 d . . . . .
H64A H -0.2119 0.1520 -0.0350 0.060 Uiso 1 1 calc R U . . .
H64B H -0.1635 0.1936 0.0036 0.060 Uiso 1 1 calc R U . . .
C65 C -0.17180(17) 0.13396(15) 0.05036(15) 0.0683(10) Uani 1 1 d . . . . .
H65A H -0.1599 0.1521 0.0865 0.102 Uiso 1 1 calc R U . . .
H65B H -0.1355 0.1170 0.0504 0.102 Uiso 1 1 calc R U . . .
H65C H -0.2035 0.1087 0.0460 0.102 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 O8 2.0866(17) . ?
Zn1 N1 2.089(2) . ?
Zn1 O2 2.1068(16) . ?
Zn1 O5 2.1182(16) . ?
Zn1 N4 2.120(2) . ?
Zn1 N7 2.122(2) . ?
Zn1 Zn2 2.9635(4) . ?
Zn2 O2 2.0952(16) . ?
Zn2 N6 2.0997(19) . ?
Zn2 N9 2.105(2) . ?
Zn2 O8 2.1056(16) . ?
Zn2 N3 2.1087(19) . ?
Zn2 O5 2.1308(17) . ?
O1 N1 1.403(3) . ?
O1 B1 1.479(3) . ?
O2 C7 1.307(3) . ?
O3 N3 1.396(2) . ?
O3 B2 1.489(3) . ?
O4 N4 1.393(3) . ?
O4 B1 1.495(3) . ?
O5 C20 1.312(3) . ?
O6 N6 1.396(2) . ?
O6 B2 1.467(3) . ?
O7 N7 1.393(3) . ?
O7 B1 1.482(3) . ?
O8 C33 1.305(3) . ?
O9 N9 1.395(2) . ?
O9 B2 1.495(3) . ?
N1 C1 1.282(3) . ?
N2 C11 1.321(4) . ?
N2 C10 1.339(4) . ?
N3 C13 1.281(3) . ?
N4 C14 1.285(3) . ?
N5 C24 1.330(5) . ?
N5 C23 1.332(5) . ?
N6 C26 1.283(3) . ?
N7 C27 1.285(3) . ?
N8 C36 1.314(4) . ?
N8 C37 1.329(4) . ?
N9 C39 1.281(3) . ?
N10 C48 1.329(4) . ?
N10 C49 1.337(4) . ?
N11 C59 1.340(5) . ?
N11 C60 1.348(5) . ?
B1 C40 1.618(4) . ?
B2 C51 1.605(4) . ?
C1 C2 1.445(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C8 1.488(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(3) . ?
C6 C13 1.457(3) . ?
C8 C12 1.386(4) . ?
C8 C9 1.401(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.455(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.419(3) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 C21 1.475(3) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(3) . ?
C19 C26 1.450(3) . ?
C21 C25 1.377(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.371(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.460(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C33 1.421(3) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 C34 1.489(3) . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.428(3) . ?
C32 C39 1.452(3) . ?
C34 C38 1.378(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.398(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.375(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(4) . ?
C43 C46 1.491(4) . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.384(4) . ?
C46 C50 1.388(4) . ?
C47 C48 1.383(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.366(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.394(3) . ?
C51 C56 1.394(3) . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(3) . ?
C54 C57 1.494(3) . ?
C55 C56 1.378(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C61 1.378(4) . ?
C57 C58 1.382(4) . ?
C58 C59 1.382(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.381(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
N12 C64 1.511(3) . ?
N12 C64 1.511(3) 2_455 ?
N12 C62 1.525(3) . ?
N12 C62 1.525(3) 2_455 ?
C62 C63 1.502(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.510(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
O8 Zn1 N1 135.79(8) . . ?
O8 Zn1 O2 76.26(6) . . ?
N1 Zn1 O2 83.02(7) . . ?
O8 Zn1 O5 76.74(7) . . ?
N1 Zn1 O5 134.63(7) . . ?
O2 Zn1 O5 75.44(6) . . ?
O8 Zn1 N4 135.14(8) . . ?
N1 Zn1 N4 86.11(8) . . ?
O2 Zn1 N4 135.09(7) . . ?
O5 Zn1 N4 82.05(7) . . ?
O8 Zn1 N7 83.31(7) . . ?
N1 Zn1 N7 87.77(8) . . ?
O2 Zn1 N7 139.08(8) . . ?
O5 Zn1 N7 133.53(8) . . ?
N4 Zn1 N7 83.47(8) . . ?
O8 Zn1 Zn2 45.28(4) . . ?
N1 Zn1 Zn2 128.00(6) . . ?
O2 Zn1 Zn2 44.99(4) . . ?
O5 Zn1 Zn2 45.95(5) . . ?
N4 Zn1 Zn2 128.00(5) . . ?
N7 Zn1 Zn2 128.52(6) . . ?
O2 Zn2 N6 141.05(7) . . ?
O2 Zn2 N9 133.10(7) . . ?
N6 Zn2 N9 83.82(7) . . ?
O2 Zn2 O8 76.10(6) . . ?
N6 Zn2 O8 128.72(7) . . ?
N9 Zn2 O8 83.29(7) . . ?
O2 Zn2 N3 83.16(7) . . ?
N6 Zn2 N3 86.86(7) . . ?
N9 Zn2 N3 88.20(7) . . ?
O8 Zn2 N3 141.81(8) . . ?
O2 Zn2 O5 75.41(6) . . ?
N6 Zn2 O5 82.23(7) . . ?
N9 Zn2 O5 139.02(7) . . ?
O8 Zn2 O5 76.06(7) . . ?
N3 Zn2 O5 129.05(7) . . ?
O2 Zn2 Zn1 45.31(4) . . ?
N6 Zn2 Zn1 127.31(5) . . ?
N9 Zn2 Zn1 127.94(5) . . ?
O8 Zn2 Zn1 44.76(5) . . ?
N3 Zn2 Zn1 128.18(5) . . ?
O5 Zn2 Zn1 45.60(4) . . ?
N1 O1 B1 115.93(17) . . ?
C7 O2 Zn2 134.42(15) . . ?
C7 O2 Zn1 133.79(15) . . ?
Zn2 O2 Zn1 89.70(6) . . ?
N3 O3 B2 116.20(17) . . ?
N4 O4 B1 115.63(19) . . ?
C20 O5 Zn1 132.56(15) . . ?
C20 O5 Zn2 133.25(15) . . ?
Zn1 O5 Zn2 88.45(6) . . ?
N6 O6 B2 117.40(17) . . ?
N7 O7 B1 115.79(19) . . ?
C33 O8 Zn1 135.44(15) . . ?
C33 O8 Zn2 134.33(15) . . ?
Zn1 O8 Zn2 89.97(6) . . ?
N9 O9 B2 115.55(17) . . ?
C1 N1 O1 111.42(19) . . ?
C1 N1 Zn1 130.01(17) . . ?
O1 N1 Zn1 118.20(14) . . ?
C11 N2 C10 115.4(3) . . ?
C13 N3 O3 111.88(19) . . ?
C13 N3 Zn2 130.21(17) . . ?
O3 N3 Zn2 117.90(13) . . ?
C14 N4 O4 111.5(2) . . ?
C14 N4 Zn1 130.52(17) . . ?
O4 N4 Zn1 117.90(14) . . ?
C24 N5 C23 115.6(3) . . ?
C26 N6 O6 111.09(19) . . ?
C26 N6 Zn2 130.81(17) . . ?
O6 N6 Zn2 117.27(13) . . ?
C27 N7 O7 111.7(2) . . ?
C27 N7 Zn1 129.75(17) . . ?
O7 N7 Zn1 118.32(15) . . ?
C36 N8 C37 115.8(3) . . ?
C39 N9 O9 111.64(19) . . ?
C39 N9 Zn2 130.53(17) . . ?
O9 N9 Zn2 117.81(13) . . ?
C48 N10 C49 115.9(3) . . ?
C59 N11 C60 115.2(3) . . ?
O1 B1 O7 113.2(2) . . ?
O1 B1 O4 112.1(2) . . ?
O7 B1 O4 111.6(2) . . ?
O1 B1 C40 106.2(2) . . ?
O7 B1 C40 107.8(2) . . ?
O4 B1 C40 105.3(2) . . ?
O6 B2 O3 112.9(2) . . ?
O6 B2 O9 112.20(19) . . ?
O3 B2 O9 111.29(19) . . ?
O6 B2 C51 107.00(19) . . ?
O3 B2 C51 106.29(18) . . ?
O9 B2 C51 106.72(19) . . ?
N1 C1 C2 126.5(2) . . ?
N1 C1 H1 116.7 . . ?
C2 C1 H1 116.7 . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 C1 116.5(2) . . ?
C7 C2 C1 123.8(2) . . ?
C4 C3 C2 123.3(2) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 116.7(2) . . ?
C3 C4 C8 121.5(2) . . ?
C5 C4 C8 121.8(2) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 C13 116.3(2) . . ?
C7 C6 C13 123.4(2) . . ?
O2 C7 C6 121.7(2) . . ?
O2 C7 C2 120.7(2) . . ?
C6 C7 C2 117.6(2) . . ?
C12 C8 C9 115.2(2) . . ?
C12 C8 C4 123.1(2) . . ?
C9 C8 C4 121.7(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 124.4(3) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C12 124.5(3) . . ?
N2 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C8 C12 C11 120.3(3) . . ?
C8 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N3 C13 C6 126.5(2) . . ?
N3 C13 H13 116.8 . . ?
C6 C13 H13 116.8 . . ?
N4 C14 C15 125.7(2) . . ?
N4 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 C14 116.4(2) . . ?
C20 C15 C14 123.7(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C21 120.0(2) . . ?
C16 C17 C21 121.9(2) . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 C26 115.7(2) . . ?
C20 C19 C26 124.3(2) . . ?
O5 C20 C15 121.0(2) . . ?
O5 C20 C19 121.1(2) . . ?
C15 C20 C19 117.9(2) . . ?
C25 C21 C22 116.5(3) . . ?
C25 C21 C17 121.9(3) . . ?
C22 C21 C17 121.6(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N5 C23 C22 123.9(4) . . ?
N5 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N5 C24 C25 124.9(3) . . ?
N5 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C24 C25 C21 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C21 C25 H25 120.1 . . ?
N6 C26 C19 125.5(2) . . ?
N6 C26 H26 117.3 . . ?
C19 C26 H26 117.3 . . ?
N7 C27 C28 126.2(2) . . ?
N7 C27 H27 116.9 . . ?
C28 C27 H27 116.9 . . ?
C29 C28 C33 119.9(2) . . ?
C29 C28 C27 116.2(2) . . ?
C33 C28 C27 123.9(2) . . ?
C30 C29 C28 122.8(2) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C31 117.5(2) . . ?
C29 C30 C34 121.3(2) . . ?
C31 C30 C34 121.1(2) . . ?
C32 C31 C30 122.4(2) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 C39 116.3(2) . . ?
C33 C32 C39 124.1(2) . . ?
O8 C33 C28 121.1(2) . . ?
O8 C33 C32 121.1(2) . . ?
C28 C33 C32 117.8(2) . . ?
C38 C34 C35 116.5(2) . . ?
C38 C34 C30 122.2(2) . . ?
C35 C34 C30 121.4(2) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N8 C36 C35 124.8(3) . . ?
N8 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
N8 C37 C38 123.9(3) . . ?
N8 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C34 C38 C37 119.6(3) . . ?
C34 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
N9 C39 C32 126.1(2) . . ?
N9 C39 H39 117.0 . . ?
C32 C39 H39 117.0 . . ?
C45 C40 C41 114.3(3) . . ?
C45 C40 B1 121.4(3) . . ?
C41 C40 B1 124.3(3) . . ?
C42 C41 C40 123.4(3) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 117.1(3) . . ?
C42 C43 C46 122.4(3) . . ?
C44 C43 C46 120.4(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C40 C45 C44 123.4(3) . . ?
C40 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C47 C46 C50 115.5(3) . . ?
C47 C46 C43 122.6(3) . . ?
C50 C46 C43 121.8(3) . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
N10 C48 C47 123.5(3) . . ?
N10 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
N10 C49 C50 124.1(3) . . ?
N10 C49 H49 117.9 . . ?
C50 C49 H49 117.9 . . ?
C49 C50 C46 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C46 C50 H50 119.8 . . ?
C52 C51 C56 116.6(2) . . ?
C52 C51 B2 120.9(2) . . ?
C56 C51 B2 122.5(2) . . ?
C53 C52 C51 121.9(2) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C55 117.7(2) . . ?
C53 C54 C57 121.1(2) . . ?
C55 C54 C57 121.2(2) . . ?
C56 C55 C54 120.6(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 122.3(2) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
C61 C57 C58 117.1(3) . . ?
C61 C57 C54 121.5(2) . . ?
C58 C57 C54 121.4(2) . . ?
C59 C58 C57 119.5(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
N11 C59 C58 124.4(3) . . ?
N11 C59 H59 117.8 . . ?
C58 C59 H59 117.8 . . ?
N11 C60 C61 123.9(3) . . ?
N11 C60 H60 118.0 . . ?
C61 C60 H60 118.0 . . ?
C57 C61 C60 119.9(3) . . ?
C57 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C64 N12 C64 111.5(3) . 2_455 ?
C64 N12 C62 108.85(16) . . ?
C64 N12 C62 108.40(15) 2_455 . ?
C64 N12 C62 108.40(15) . 2_455 ?
C64 N12 C62 108.85(16) 2_455 2_455 ?
C62 N12 C62 110.8(3) . 2_455 ?
C63 C62 N12 115.3(2) . . ?
C63 C62 H62A 108.4 . . ?
N12 C62 H62A 108.5 . . ?
C63 C62 H62B 108.4 . . ?
N12 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N12 114.5(2) . . ?
C65 C64 H64A 108.6 . . ?
N12 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
N12 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
B1 O1 N1 C1 -162.2(2) . . . . ?
B1 O1 N1 Zn1 11.5(3) . . . . ?
B2 O3 N3 C13 -177.3(2) . . . . ?
B2 O3 N3 Zn2 3.5(2) . . . . ?
B1 O4 N4 C14 -164.7(2) . . . . ?
B1 O4 N4 Zn1 12.2(3) . . . . ?
B2 O6 N6 C26 174.10(19) . . . . ?
B2 O6 N6 Zn2 3.4(2) . . . . ?
B1 O7 N7 C27 -179.0(2) . . . . ?
B1 O7 N7 Zn1 5.7(3) . . . . ?
B2 O9 N9 C39 -164.9(2) . . . . ?
B2 O9 N9 Zn2 13.3(2) . . . . ?
N1 O1 B1 O7 -70.8(3) . . . . ?
N1 O1 B1 O4 56.5(3) . . . . ?
N1 O1 B1 C40 171.0(2) . . . . ?
N7 O7 B1 O1 59.6(3) . . . . ?
N7 O7 B1 O4 -68.1(3) . . . . ?
N7 O7 B1 C40 176.7(2) . . . . ?
N4 O4 B1 O1 -71.1(3) . . . . ?
N4 O4 B1 O7 57.1(3) . . . . ?
N4 O4 B1 C40 173.87(19) . . . . ?
N6 O6 B2 O3 61.2(3) . . . . ?
N6 O6 B2 O9 -65.5(2) . . . . ?
N6 O6 B2 C51 177.73(17) . . . . ?
N3 O3 B2 O6 -65.2(3) . . . . ?
N3 O3 B2 O9 62.0(3) . . . . ?
N3 O3 B2 C51 177.79(18) . . . . ?
N9 O9 B2 O6 54.9(2) . . . . ?
N9 O9 B2 O3 -72.7(2) . . . . ?
N9 O9 B2 C51 171.78(17) . . . . ?
O1 N1 C1 C2 -178.2(2) . . . . ?
Zn1 N1 C1 C2 9.0(4) . . . . ?
N1 C1 C2 C3 -179.1(3) . . . . ?
N1 C1 C2 C7 0.5(4) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C8 179.1(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C8 C4 C5 C6 -179.2(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C13 -179.8(2) . . . . ?
Zn2 O2 C7 C6 9.4(3) . . . . ?
Zn1 O2 C7 C6 167.73(16) . . . . ?
Zn2 O2 C7 C2 -171.34(16) . . . . ?
Zn1 O2 C7 C2 -13.0(3) . . . . ?
C5 C6 C7 O2 179.1(2) . . . . ?
C13 C6 C7 O2 -1.1(4) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C13 C6 C7 C2 179.7(2) . . . . ?
C3 C2 C7 O2 -179.2(2) . . . . ?
C1 C2 C7 O2 1.2(4) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C1 C2 C7 C6 -179.5(2) . . . . ?
C3 C4 C8 C12 -178.1(3) . . . . ?
C5 C4 C8 C12 1.4(4) . . . . ?
C3 C4 C8 C9 -0.2(4) . . . . ?
C5 C4 C8 C9 179.2(3) . . . . ?
C12 C8 C9 C10 -1.7(5) . . . . ?
C4 C8 C9 C10 -179.8(3) . . . . ?
C11 N2 C10 C9 2.4(5) . . . . ?
C8 C9 C10 N2 -0.5(6) . . . . ?
C10 N2 C11 C12 -2.2(5) . . . . ?
C9 C8 C12 C11 1.9(4) . . . . ?
C4 C8 C12 C11 179.9(3) . . . . ?
N2 C11 C12 C8 0.1(5) . . . . ?
O3 N3 C13 C6 -178.5(2) . . . . ?
Zn2 N3 C13 C6 0.7(4) . . . . ?
C5 C6 C13 N3 176.0(2) . . . . ?
C7 C6 C13 N3 -3.8(4) . . . . ?
O4 N4 C14 C15 176.1(2) . . . . ?
Zn1 N4 C14 C15 -0.3(4) . . . . ?
N4 C14 C15 C16 -167.9(3) . . . . ?
N4 C14 C15 C20 9.5(4) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 176.6(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C17 C21 -176.9(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C21 C17 C18 C19 178.0(2) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C17 C18 C19 C26 -179.9(2) . . . . ?
Zn1 O5 C20 C15 -23.5(3) . . . . ?
Zn2 O5 C20 C15 -167.94(16) . . . . ?
Zn1 O5 C20 C19 157.03(16) . . . . ?
Zn2 O5 C20 C19 12.6(3) . . . . ?
C16 C15 C20 O5 179.5(2) . . . . ?
C14 C15 C20 O5 2.2(4) . . . . ?
C16 C15 C20 C19 -1.0(3) . . . . ?
C14 C15 C20 C19 -178.4(2) . . . . ?
C18 C19 C20 O5 -178.5(2) . . . . ?
C26 C19 C20 O5 0.2(3) . . . . ?
C18 C19 C20 C15 2.0(3) . . . . ?
C26 C19 C20 C15 -179.3(2) . . . . ?
C18 C17 C21 C25 30.7(4) . . . . ?
C16 C17 C21 C25 -150.6(3) . . . . ?
C18 C17 C21 C22 -146.8(3) . . . . ?
C16 C17 C21 C22 31.9(4) . . . . ?
C25 C21 C22 C23 1.2(5) . . . . ?
C17 C21 C22 C23 178.9(3) . . . . ?
C24 N5 C23 C22 0.3(7) . . . . ?
C21 C22 C23 N5 0.0(7) . . . . ?
C23 N5 C24 C25 -1.9(7) . . . . ?
N5 C24 C25 C21 3.1(6) . . . . ?
C22 C21 C25 C24 -2.6(5) . . . . ?
C17 C21 C25 C24 179.7(3) . . . . ?
O6 N6 C26 C19 177.97(19) . . . . ?
Zn2 N6 C26 C19 -13.0(3) . . . . ?
C18 C19 C26 N6 178.9(2) . . . . ?
C20 C19 C26 N6 0.2(4) . . . . ?
O7 N7 C27 C28 -179.0(2) . . . . ?
Zn1 N7 C27 C28 -4.3(4) . . . . ?
N7 C27 C28 C29 -180.0(2) . . . . ?
N7 C27 C28 C33 -1.0(4) . . . . ?
C33 C28 C29 C30 -2.1(4) . . . . ?
C27 C28 C29 C30 176.9(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C28 C29 C30 C34 -178.9(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C34 C30 C31 C32 -179.6(2) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C30 C31 C32 C39 177.8(2) . . . . ?
Zn1 O8 C33 C28 -0.5(3) . . . . ?
Zn2 O8 C33 C28 171.73(16) . . . . ?
Zn1 O8 C33 C32 179.63(16) . . . . ?
Zn2 O8 C33 C32 -8.1(3) . . . . ?
C29 C28 C33 O8 -177.6(2) . . . . ?
C27 C28 C33 O8 3.4(4) . . . . ?
C29 C28 C33 C32 2.2(3) . . . . ?
C27 C28 C33 C32 -176.7(2) . . . . ?
C31 C32 C33 O8 179.1(2) . . . . ?
C39 C32 C33 O8 0.5(4) . . . . ?
C31 C32 C33 C28 -0.8(3) . . . . ?
C39 C32 C33 C28 -179.4(2) . . . . ?
C29 C30 C34 C38 147.0(3) . . . . ?
C31 C30 C34 C38 -32.3(4) . . . . ?
C29 C30 C34 C35 -32.8(4) . . . . ?
C31 C30 C34 C35 148.0(3) . . . . ?
C38 C34 C35 C36 0.5(4) . . . . ?
C30 C34 C35 C36 -179.8(3) . . . . ?
C37 N8 C36 C35 0.0(5) . . . . ?
C34 C35 C36 N8 0.0(5) . . . . ?
C36 N8 C37 C38 -0.5(5) . . . . ?
C35 C34 C38 C37 -0.9(4) . . . . ?
C30 C34 C38 C37 179.3(3) . . . . ?
N8 C37 C38 C34 1.0(5) . . . . ?
O9 N9 C39 C32 179.8(2) . . . . ?
Zn2 N9 C39 C32 1.9(4) . . . . ?
C31 C32 C39 N9 -176.1(2) . . . . ?
C33 C32 C39 N9 2.5(4) . . . . ?
O1 B1 C40 C45 -86.5(4) . . . . ?
O7 B1 C40 C45 151.9(3) . . . . ?
O4 B1 C40 C45 32.7(4) . . . . ?
O1 B1 C40 C41 94.0(3) . . . . ?
O7 B1 C40 C41 -27.6(4) . . . . ?
O4 B1 C40 C41 -146.9(3) . . . . ?
C45 C40 C41 C42 -1.0(6) . . . . ?
B1 C40 C41 C42 178.6(3) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C41 C42 C43 C46 -177.5(3) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C46 C43 C44 C45 177.8(4) . . . . ?
C41 C40 C45 C44 1.3(6) . . . . ?
B1 C40 C45 C44 -178.3(4) . . . . ?
C43 C44 C45 C40 -0.7(8) . . . . ?
C42 C43 C46 C47 25.7(5) . . . . ?
C44 C43 C46 C47 -152.5(4) . . . . ?
C42 C43 C46 C50 -156.7(3) . . . . ?
C44 C43 C46 C50 25.1(5) . . . . ?
C50 C46 C47 C48 -0.4(6) . . . . ?
C43 C46 C47 C48 177.4(4) . . . . ?
C49 N10 C48 C47 -1.2(6) . . . . ?
C46 C47 C48 N10 1.3(7) . . . . ?
C48 N10 C49 C50 0.2(5) . . . . ?
N10 C49 C50 C46 0.7(5) . . . . ?
C47 C46 C50 C49 -0.5(5) . . . . ?
C43 C46 C50 C49 -178.3(3) . . . . ?
O6 B2 C51 C52 -174.5(2) . . . . ?
O3 B2 C51 C52 -53.6(3) . . . . ?
O9 B2 C51 C52 65.3(3) . . . . ?
O6 B2 C51 C56 5.8(3) . . . . ?
O3 B2 C51 C56 126.6(2) . . . . ?
O9 B2 C51 C56 -114.5(2) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
B2 C51 C52 C53 -179.5(2) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C52 C53 C54 C57 179.1(2) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C57 C54 C55 C56 -178.6(2) . . . . ?
C54 C55 C56 C51 -0.7(4) . . . . ?
C52 C51 C56 C55 0.3(3) . . . . ?
B2 C51 C56 C55 -179.9(2) . . . . ?
C53 C54 C57 C61 -156.0(3) . . . . ?
C55 C54 C57 C61 23.1(4) . . . . ?
C53 C54 C57 C58 24.4(4) . . . . ?
C55 C54 C57 C58 -156.5(3) . . . . ?
C61 C57 C58 C59 0.8(4) . . . . ?
C54 C57 C58 C59 -179.6(3) . . . . ?
C60 N11 C59 C58 -0.8(5) . . . . ?
C57 C58 C59 N11 0.4(5) . . . . ?
C59 N11 C60 C61 -0.1(5) . . . . ?
C58 C57 C61 C60 -1.6(4) . . . . ?
C54 C57 C61 C60 178.8(3) . . . . ?
N11 C60 C61 C57 1.3(5) . . . . ?
C64 N12 C62 C63 173.3(3) . . . . ?
C64 N12 C62 C63 -65.2(3) 2_455 . . . ?
C62 N12 C62 C63 54.2(2) 2_455 . . . ?
C64 N12 C64 C65 -56.4(3) 2_455 . . . ?
C62 N12 C64 C65 63.1(4) . . . . ?
C62 N12 C64 C65 -176.2(3) 2_455 . . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.077



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
