# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2022006'
loop_
_audit_author_name
_audit_author_address
'Roger Sommer'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ZJY393
_chemical_formula_moiety         'C61 H72 B N9 O4 Zn, 5(C H4 O)'
_chemical_formula_sum            'C66 H92 B N9 O9 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         1231.66

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.7851(5)
_cell_length_b                   17.7697(5)
_cell_length_c                   22.5973(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                90
_cell_volume                     6878.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    427
_cell_measurement_theta_min      2.0726
_cell_measurement_theta_max      24.1289
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.418
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632

_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            111296
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
Attempts to find H atoms in the difference map were unsuccessful. H atoms on
methanol were placed using AFIX 147. AFIX statements were removed later in
refinement, But distance restraints were necessary to maintain chemically
reasonable O-H bonds, and sensible H-bond distances.
Solvent void noted near O4s which looks to be 
sufficient size for a sixth methanol, but none 
resolved from difference map. O-H bond on fourth 
solvent tends to point toward this void, forming
 unreasonable interactions with O2 and O5. DANG 
restraints used to create reasonable H-Bond 
geometries. None of the O-H bond distances refined. 
Data for refinement was truncated at 0.82Å resolution beacause of steep
 dropoff in intensity. Two reflections were omitted due to negative 
intensities.  
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             13068
_reflns_number_gt                11396
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1468
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         13068
_refine_ls_number_parameters     801
_refine_ls_number_restraints     14
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0832P)²+9.6179P]
where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.64621(2) 0.41595(2) 0.66217(2) 0.01439(9) Uani d . . . 1 . .
O O1 0.59158(10) 0.43200(9) 0.72657(7) 0.0192(3) Uani d . . . 1 . .
O O2 0.68591(9) 0.32027(9) 0.71984(7) 0.0162(3) Uani d . . . 1 . .
O O3 0.44570(13) 0.44841(10) 1.08104(9) 0.0348(5) Uani d . . . 1 . .
O O4 0.39205(13) 0.19471(11) 1.04901(9) 0.0374(5) Uani d . . . 1 . .
N N1 0.62363(11) 0.35095(11) 0.58383(8) 0.0169(4) Uani d . . . 1 . .
N N2 0.65977(11) 0.37784(11) 0.54194(8) 0.0175(4) Uani d . . . 1 . .
N N3 0.75761(11) 0.44776(10) 0.66326(8) 0.0153(4) Uani d . . . 1 . .
N N4 0.76597(11) 0.46179(10) 0.60558(8) 0.0159(4) Uani d . . . 1 . .
N N5 0.59724(11) 0.50859(11) 0.60391(8) 0.0166(4) Uani d . . . 1 . .
N N6 0.63160(11) 0.51451(11) 0.55633(8) 0.0171(4) Uani d . . . 1 . .
N N7 0.45915(14) 0.38205(13) 0.96549(10) 0.0285(5) Uani d . . . 1 . .
N N8 0.41902(12) 0.38267(12) 1.08418(10) 0.0227(4) Uani d . . . 1 . .
N N9 0.39645(13) 0.26124(11) 1.07086(10) 0.0238(4) Uani d . . . 1 . .
C C1 0.60246(13) 0.38077(12) 0.76821(10) 0.0168(4) Uani d . . . 1 . .
C C2 0.65665(12) 0.31915(12) 0.76477(10) 0.0144(4) Uani d . . . 1 . .
C C3 0.67335(13) 0.26249(12) 0.81225(10) 0.0158(4) Uani d . . . 1 . .
C C4 0.63518(14) 0.26775(13) 0.85702(11) 0.0199(5) Uani d . . . 1 . .
H H4 0.6461 0.2309 0.8887 0.024 Uiso calc U . R 1 . .
C C5 0.57960(15) 0.32533(14) 0.85925(11) 0.0228(5) Uani d . . . 1 . .
C C6 0.56494(14) 0.38142(14) 0.81546(11) 0.0217(5) Uani d . . . 1 . .
H H6 0.5293 0.4206 0.8173 0.026 Uiso calc U . R 1 . .
C C7 0.73145(13) 0.19948(12) 0.81104(10) 0.0172(4) Uani d . . . 1 . .
C C8 0.70045(14) 0.15188(13) 0.75261(11) 0.0213(5) Uani d . . . 1 . .
H H8A 0.6503 0.1293 0.7531 0.032 Uiso calc U . R 1 . .
H H8B 0.738 0.112 0.7513 0.032 Uiso calc U . R 1 . .
H H8C 0.6933 0.1841 0.7163 0.032 Uiso calc U . R 1 . .
C C9 0.81122(13) 0.23274(13) 0.81170(11) 0.0200(5) Uani d . . . 1 . .
H H9A 0.8055 0.2664 0.7764 0.03 Uiso calc U . R 1 . .
H H9B 0.8474 0.1919 0.8093 0.03 Uiso calc U . R 1 . .
H H9C 0.8318 0.2611 0.8498 0.03 Uiso calc U . R 1 . .
C C10 0.74269(15) 0.14711(14) 0.86619(11) 0.0234(5) Uani d . . . 1 . .
H H10A 0.7631 0.1759 0.9041 0.035 Uiso calc U . R 1 . .
H H10B 0.7798 0.1073 0.8635 0.035 Uiso calc U . R 1 . .
H H10C 0.6925 0.1245 0.8663 0.035 Uiso calc U . R 1 . .
C C11 0.53927(17) 0.32229(15) 0.90827(13) 0.0295(6) Uani d . . . 1 . .
C C12 0.5407(3) 0.2585(2) 0.94414(18) 0.0575(11) Uani d . . . 1 . .
H H12 0.5678 0.2149 0.9367 0.069 Uiso calc U . R 1 . .
C C13 0.5037(3) 0.25753(19) 0.99005(18) 0.0554(10) Uani d . . . 1 . .
H H13 0.5044 0.2135 1.014 0.067 Uiso calc U . R 1 . .
C C14 0.46580(17) 0.32082(15) 1.00094(13) 0.0310(6) Uani d . . . 1 . .
C C15 0.49530(16) 0.38228(15) 0.92061(12) 0.0271(5) Uani d . . . 1 . .
H H15 0.4907 0.426 0.8957 0.033 Uiso calc U . R 1 . .
C C16 0.42782(15) 0.32207(14) 1.05067(12) 0.0252(5) Uani d . . . 1 . .
C C17 0.36620(14) 0.36483(13) 1.12416(11) 0.0201(5) Uani d . . . 1 . .
C C18 0.37531(14) 0.27832(13) 1.12935(11) 0.0197(5) Uani d . . . 1 . .
C C19 0.28463(16) 0.38994(16) 1.08754(13) 0.0297(6) Uani d . . . 1 . .
H H19A 0.286 0.4432 1.0767 0.045 Uiso calc U . R 1 . .
H H19B 0.2479 0.3828 1.1125 0.045 Uiso calc U . R 1 . .
H H19C 0.2678 0.3598 1.05 0.045 Uiso calc U . R 1 . .
C C20 0.39181(17) 0.40744(15) 1.18436(12) 0.0281(6) Uani d . . . 1 . .
H H20A 0.4473 0.3978 1.2035 0.042 Uiso calc U . R 1 . .
H H20B 0.361 0.3906 1.2119 0.042 Uiso calc U . R 1 . .
H H20C 0.3837 0.4615 1.1765 0.042 Uiso calc U . R 1 . .
C C21 0.30218(16) 0.23577(15) 1.13083(12) 0.0273(6) Uani d . . . 1 . .
H H21A 0.2866 0.2497 1.1678 0.041 Uiso calc U . R 1 . .
H H21B 0.3124 0.1816 1.1313 0.041 Uiso calc U . R 1 . .
H H21C 0.2601 0.2484 1.0943 0.041 Uiso calc U . R 1 . .
C C22 0.44362(15) 0.25204(15) 1.18147(12) 0.0281(6) Uani d . . . 1 . .
H H22A 0.4908 0.2797 1.18 0.042 Uiso calc U . R 1 . .
H H22B 0.452 0.198 1.1771 0.042 Uiso calc U . R 1 . .
H H22C 0.4321 0.2615 1.2209 0.042 Uiso calc U . R 1 . .
C C23 0.59928(13) 0.28117(13) 0.56613(10) 0.0180(5) Uani d . . . 1 . .
C C24 0.62056(14) 0.26286(13) 0.51254(11) 0.0201(5) Uani d . . . 1 . .
H H24 0.6103 0.217 0.4902 0.024 Uiso calc U . R 1 . .
C C25 0.65955(14) 0.32497(13) 0.49883(10) 0.0194(5) Uani d . . . 1 . .
C C26 0.55863(13) 0.23514(13) 0.60168(10) 0.0190(5) Uani d . . . 1 . .
C C27 0.51486(14) 0.26767(14) 0.63772(11) 0.0221(5) Uani d . . . 1 . .
H H27 0.5094 0.3208 0.6383 0.026 Uiso calc U . R 1 . .
C C28 0.47945(15) 0.22339(15) 0.67262(12) 0.0282(6) Uani d . . . 1 . .
H H28 0.45 0.2467 0.6969 0.034 Uiso calc U . R 1 . .
C C29 0.48602(15) 0.14498(15) 0.67305(12) 0.0279(6) Uani d . . . 1 . .
C C30 0.52889(15) 0.11271(14) 0.63627(12) 0.0258(5) Uani d . . . 1 . .
H H30 0.5337 0.0595 0.6353 0.031 Uiso calc U . R 1 . .
C C31 0.56460(14) 0.15669(14) 0.60121(11) 0.0225(5) Uani d . . . 1 . .
H H31 0.5935 0.1333 0.5765 0.027 Uiso calc U . R 1 . .
C C32 0.44741(19) 0.09584(18) 0.71082(15) 0.0395(7) Uani d . . . 1 . .
H H32 0.4699 0.0442 0.7115 0.047 Uiso calc U . R 1 . .
C C33 0.4643(2) 0.12284(19) 0.77757(15) 0.0425(7) Uani d . . . 1 . .
H H33A 0.5209 0.1259 0.7955 0.064 Uiso calc U . R 1 . .
H H33B 0.4419 0.0872 0.8012 0.064 Uiso calc U . R 1 . .
H H33C 0.441 0.1726 0.7786 0.064 Uiso calc U . R 1 . .
C C34 0.3607(2) 0.0901(2) 0.6797(2) 0.0593(10) Uani d . . . 1 . .
H H34A 0.3367 0.1399 0.6785 0.089 Uiso calc U . R 1 . .
H H34B 0.3365 0.0553 0.7028 0.089 Uiso calc U . R 1 . .
H H34C 0.3529 0.0714 0.6377 0.089 Uiso calc U . R 1 . .
C C35 0.70015(15) 0.33589(15) 0.44978(11) 0.0250(5) Uani d . . . 1 . .
H H35A 0.6802 0.3814 0.4263 0.037 Uiso calc U . R 1 . .
H H35B 0.6906 0.2922 0.4223 0.037 Uiso calc U . R 1 . .
H H35C 0.7564 0.3412 0.4685 0.037 Uiso calc U . R 1 . .
C C36 0.82968(13) 0.45044(12) 0.70204(10) 0.0169(4) Uani d . . . 1 . .
C C37 0.88394(14) 0.46661(13) 0.66909(11) 0.0198(5) Uani d . . . 1 . .
H H37 0.9388 0.4718 0.6852 0.024 Uiso calc U . R 1 . .
C C38 0.84184(14) 0.47342(13) 0.60850(11) 0.0193(5) Uani d . . . 1 . .
C C39 0.84606(13) 0.43728(12) 0.76858(10) 0.0171(4) Uani d . . . 1 . .
C C40 0.79165(14) 0.45160(13) 0.80151(10) 0.0183(5) Uani d . . . 1 . .
H H40 0.7415 0.4705 0.7807 0.022 Uiso calc U . R 1 . .
C C41 0.80985(14) 0.43857(13) 0.86425(11) 0.0203(5) Uani d . . . 1 . .
H H41 0.7714 0.4474 0.8856 0.024 Uiso calc U . R 1 . .
C C42 0.88353(15) 0.41281(13) 0.89679(11) 0.0204(5) Uani d . . . 1 . .
C C43 0.93759(14) 0.39840(14) 0.86384(11) 0.0215(5) Uani d . . . 1 . .
H H43 0.988 0.3804 0.8848 0.026 Uiso calc U . R 1 . .
C C44 0.91938(14) 0.40987(13) 0.80076(11) 0.0198(5) Uani d . . . 1 . .
H H44 0.9572 0.399 0.7792 0.024 Uiso calc U . R 1 . .
C C45 0.90427(16) 0.40068(14) 0.96576(11) 0.0246(5) Uani d . . . 1 . .
H H45 0.9613 0.3888 0.9797 0.03 Uiso calc U . R 1 . .
C C46 0.89060(18) 0.47167(16) 0.99952(12) 0.0341(6) Uani d . . . 1 . .
H H46A 0.9181 0.5141 0.9871 0.051 Uiso calc U . R 1 . .
H H46B 0.9103 0.4639 1.0439 0.051 Uiso calc U . R 1 . .
H H46C 0.8346 0.4826 0.9892 0.051 Uiso calc U . R 1 . .
C C47 0.8603(2) 0.33384(17) 0.98289(13) 0.0406(7) Uani d . . . 1 . .
H H47A 0.804 0.3427 0.968 0.061 Uiso calc U . R 1 . .
H H47B 0.8749 0.3279 1.0277 0.061 Uiso calc U . R 1 . .
H H47C 0.8739 0.288 0.964 0.061 Uiso calc U . R 1 . .
C C48 0.87016(15) 0.49172(15) 0.55350(12) 0.0264(5) Uani d . . . 1 . .
H H48A 0.9266 0.5007 0.5665 0.04 Uiso calc U . R 1 . .
H H48B 0.8436 0.537 0.5335 0.04 Uiso calc U . R 1 . .
H H48C 0.8589 0.4495 0.5246 0.04 Uiso calc U . R 1 . .
C C49 0.54796(13) 0.56721(13) 0.59784(11) 0.0186(5) Uani d . . . 1 . .
C C50 0.55142(14) 0.61073(14) 0.54702(11) 0.0219(5) Uani d . . . 1 . .
H H50 0.5227 0.6553 0.5327 0.026 Uiso calc U . R 1 . .
C C51 0.60460(14) 0.57613(13) 0.52199(11) 0.0198(5) Uani d . . . 1 . .
C C52 0.49793(14) 0.58261(14) 0.63874(11) 0.0208(5) Uani d . . . 1 . .
C C53 0.45965(14) 0.52602(15) 0.66218(12) 0.0256(5) Uani d . . . 1 . .
H H53 0.4681 0.4748 0.6538 0.031 Uiso calc U . R 1 . .
C C54 0.40964(16) 0.54359(19) 0.69744(13) 0.0343(6) Uani d . . . 1 . .
H H54 0.3839 0.5042 0.7127 0.041 Uiso calc U . R 1 . .
C C55 0.39625(17) 0.6181(2) 0.71102(13) 0.0384(7) Uani d . . . 1 . .
C C56 0.43418(16) 0.67411(17) 0.68797(12) 0.0325(6) Uani d . . . 1 . .
H H56 0.4259 0.7252 0.6969 0.039 Uiso calc U . R 1 . .
C C57 0.48398(15) 0.65728(15) 0.65218(12) 0.0262(5) Uani d . . . 1 . .
H H57 0.509 0.6969 0.6366 0.031 Uiso calc U . R 1 . .
C C58 0.3387(2) 0.6372(3) 0.74864(16) 0.0609(11) Uani d . . . 1 . .
H H58 0.3486 0.6918 0.7584 0.073 Uiso calc U . R 1 . .
C C59 0.2582(3) 0.6362(5) 0.7093(2) 0.112(3) Uani d . . . 1 . .
H H59A 0.2554 0.6646 0.6716 0.167 Uiso calc U . R 1 . .
H H59B 0.2234 0.6591 0.7312 0.167 Uiso calc U . R 1 . .
H H59C 0.2421 0.584 0.6987 0.167 Uiso calc U . R 1 . .
C C60 0.3592(2) 0.6008(3) 0.81010(17) 0.0662(12) Uani d . . . 1 . .
H H60A 0.352 0.5463 0.8052 0.099 Uiso calc U . R 1 . .
H H60B 0.3253 0.6205 0.8343 0.099 Uiso calc U . R 1 . .
H H60C 0.4137 0.6118 0.8313 0.099 Uiso calc U . R 1 . .
C C61 0.63384(17) 0.60009(15) 0.46892(11) 0.0278(6) Uani d . . . 1 . .
H H61A 0.6898 0.6109 0.4832 0.042 Uiso calc U . R 1 . .
H H61B 0.6059 0.6455 0.4504 0.042 Uiso calc U . R 1 . .
H H61C 0.6249 0.5597 0.4383 0.042 Uiso calc U . R 1 . .
B B1 0.69432(15) 0.45848(14) 0.54849(11) 0.0174(5) Uani d . . . 1 . .
H H1 0.7109 0.4716 0.5108 0.021 Uiso calc U . R 1 . .
O O1S 0.33037(16) 0.47723(16) 0.94925(13) 0.0618(7) Uani d . . . 1 . .
H H1S 0.3755 0.4589 0.9571 0.093 Uiso calc U . R 1 . .
C C1S 0.3349(2) 0.5538(2) 0.96995(18) 0.0562(9) Uani d . . . 1 . .
H H1SA 0.2864 0.58 0.9495 0.084 Uiso calc U . R 1 . .
H H1SB 0.379 0.5788 0.96 0.084 Uiso calc U . R 1 . .
H H1SC 0.3422 0.5548 1.0145 0.084 Uiso calc U . R 1 . .
O O2S 0.2436(3) 0.4159(2) 0.8499(2) 0.1065(13) Uani d U . D 1 . .
H H2S 0.2739 0.4383 0.8796 0.16 Uiso calc U . R 1 . .
C C2S 0.1806(8) 0.3799(5) 0.8704(5) 0.218(6) Uani d U . . 1 . .
H H2SA 0.1447 0.3546 0.8355 0.328 Uiso calc U . R 1 . .
H H2SB 0.1521 0.4182 0.8869 0.328 Uiso calc U . R 1 . .
H H2SC 0.2029 0.3429 0.9025 0.328 Uiso calc U . R 1 . .
O O3S 0.2797(3) 0.4015(3) 0.7431(2) 0.1100(14) Uani d U . D 1 . .
H H3S 0.2543 0.3937 0.769 0.165 Uiso calc U . DR 1 . .
C C3S 0.3369(4) 0.3460(4) 0.7489(4) 0.140(3) Uani d U . . 1 . .
H H3SA 0.3674 0.3558 0.7195 0.211 Uiso calc U . R 1 . .
H H3SB 0.3119 0.2966 0.7405 0.211 Uiso calc U . R 1 . .
H H3SC 0.3715 0.3467 0.7907 0.211 Uiso calc U . R 1 . .
O O5S 0.1820(2) 0.33646(18) 0.53774(18) 0.0853(10) Uani d U . . 1 . .
H H5S 0.1699 0.3624 0.5649 0.128 Uiso calc U . R 1 . .
C C5S 0.2181(4) 0.2687(3) 0.5642(4) 0.117(2) Uani d U . . 1 . .
H H5SA 0.2192 0.2328 0.5315 0.175 Uiso calc U . R 1 . .
H H5SB 0.1884 0.2472 0.5909 0.175 Uiso calc U . R 1 . .
H H5SC 0.2716 0.2794 0.5884 0.175 Uiso calc U . R 1 . .
O O4S 0.1592(3) 0.4081(5) 0.6388(3) 0.181(3) Uani d U . . 1 . .
H H4S 0.1951 0.421 0.6695 0.272 Uiso calc U . DR 1 . .
C C4S 0.0911(5) 0.3972(7) 0.6560(6) 0.209(5) Uani d U . . 1 . .
H H4SA 0.0513 0.4329 0.634 0.313 Uiso calc U . R 1 . .
H H4SB 0.1012 0.4053 0.7004 0.313 Uiso calc U . R 1 . .
H H4SC 0.0723 0.3456 0.646 0.313 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.9758(16) ?
Zn1 N3 . 2.0540(19) ?
Zn1 N1 . 2.0608(19) ?
Zn1 N5 . 2.1413(19) ?
Zn1 O2 . 2.1432(16) ?
O1 C1 . 1.286(3) ?
O2 C2 . 1.259(3) ?
O3 N8 . 1.270(3) ?
O4 N9 . 1.276(3) ?
N1 C23 . 1.339(3) ?
N1 N2 . 1.366(3) ?
N2 C25 . 1.353(3) ?
N2 B1 . 1.550(3) ?
N3 C36 . 1.345(3) ?
N3 N4 . 1.374(3) ?
N4 C38 . 1.349(3) ?
N4 B1 . 1.552(3) ?
N5 C49 . 1.344(3) ?
N5 N6 . 1.376(3) ?
N6 C51 . 1.353(3) ?
N6 B1 . 1.540(3) ?
N7 C14 . 1.337(4) ?
N7 C15 . 1.339(3) ?
N8 C16 . 1.350(3) ?
N8 C17 . 1.502(3) ?
N9 C16 . 1.351(3) ?
N9 C18 . 1.499(3) ?
C1 C6 . 1.403(3) ?
C1 C2 . 1.474(3) ?
C2 C3 . 1.443(3) ?
C3 C4 . 1.365(3) ?
C3 C7 . 1.529(3) ?
C4 C5 . 1.433(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.379(3) ?
C5 C11 . 1.474(3) ?
C6 H6 . 0.95 ?
C7 C10 . 1.525(3) ?
C7 C9 . 1.533(3) ?
C7 C8 . 1.540(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.390(4) ?
C11 C15 . 1.394(4) ?
C12 C13 . 1.370(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.367(4) ?
C13 H13 . 0.95 ?
C14 C16 . 1.458(3) ?
C15 H15 . 0.95 ?
C17 C20 . 1.516(3) ?
C17 C19 . 1.531(4) ?
C17 C18 . 1.547(3) ?
C18 C21 . 1.513(3) ?
C18 C22 . 1.521(4) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.401(3) ?
C23 C26 . 1.466(3) ?
C24 C25 . 1.382(3) ?
C24 H24 . 0.95 ?
C25 C35 . 1.489(3) ?
C26 C27 . 1.394(3) ?
C26 C31 . 1.398(3) ?
C27 C28 . 1.380(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.398(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.393(4) ?
C29 C32 . 1.509(4) ?
C30 C31 . 1.383(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C34 . 1.517(5) ?
C32 C33 . 1.534(5) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.398(3) ?
C36 C39 . 1.471(3) ?
C37 C38 . 1.378(3) ?
C37 H37 . 0.95 ?
C38 C48 . 1.497(3) ?
C39 C40 . 1.393(3) ?
C39 C44 . 1.399(3) ?
C40 C41 . 1.386(3) ?
C40 H40 . 0.95 ?
C41 C42 . 1.396(3) ?
C41 H41 . 0.95 ?
C42 C43 . 1.389(4) ?
C42 C45 . 1.518(3) ?
C43 C44 . 1.389(3) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.527(4) ?
C45 C47 . 1.528(4) ?
C45 H45 . 1.0 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.399(3) ?
C49 C52 . 1.471(3) ?
C50 C51 . 1.371(3) ?
C50 H50 . 0.95 ?
C51 C61 . 1.492(3) ?
C52 C53 . 1.396(4) ?
C52 C57 . 1.398(4) ?
C53 C54 . 1.380(4) ?
C53 H53 . 0.95 ?
C54 C55 . 1.394(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.380(5) ?
C55 C58 . 1.534(4) ?
C56 C57 . 1.383(4) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.468(6) ?
C58 C60 . 1.486(6) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
B1 H1 . 1.0 ?
O1S C1S . 1.433(5) ?
O1S H1S . 0.84 ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
O2S C2S . 1.469(10) ?
O2S H2S . 0.84 ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?
O3S C3S . 1.397(7) ?
O3S H3S . 0.84 ?
C3S H3SA . 0.98 ?
C3S H3SB . 0.98 ?
C3S H3SC . 0.98 ?
O5S C5S . 1.418(6) ?
O5S H5S . 0.84 ?
C5S H5SA . 0.98 ?
C5S H5SB . 0.98 ?
C5S H5SC . 0.98 ?
O4S C4S . 1.384(9) ?
O4S H4S . 0.84 ?
C4S H4SA . 0.98 ?
C4S H4SB . 0.98 ?
C4S H4SC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N3 . . 127.96(7) ?
O1 Zn1 N1 . . 133.85(7) ?
N3 Zn1 N1 . . 97.43(7) ?
O1 Zn1 N5 . . 98.19(7) ?
N3 Zn1 N5 . . 91.58(7) ?
N1 Zn1 N5 . . 87.11(7) ?
O1 Zn1 O2 . . 79.25(6) ?
N3 Zn1 O2 . . 92.98(7) ?
N1 Zn1 O2 . . 91.95(7) ?
N5 Zn1 O2 . . 175.43(7) ?
C1 O1 Zn1 . . 115.45(14) ?
C2 O2 Zn1 . . 111.27(13) ?
C23 N1 N2 . . 106.96(18) ?
C23 N1 Zn1 . . 138.47(16) ?
N2 N1 Zn1 . . 112.34(14) ?
C25 N2 N1 . . 110.21(19) ?
C25 N2 B1 . . 129.43(19) ?
N1 N2 B1 . . 120.36(18) ?
C36 N3 N4 . . 106.53(18) ?
C36 N3 Zn1 . . 139.88(15) ?
N4 N3 Zn1 . . 112.86(14) ?
C38 N4 N3 . . 110.08(18) ?
C38 N4 B1 . . 129.31(19) ?
N3 N4 B1 . . 120.52(18) ?
C49 N5 N6 . . 105.97(18) ?
C49 N5 Zn1 . . 143.59(16) ?
N6 N5 Zn1 . . 110.27(13) ?
C51 N6 N5 . . 110.25(18) ?
C51 N6 B1 . . 127.84(19) ?
N5 N6 B1 . . 121.85(18) ?
C14 N7 C15 . . 118.2(2) ?
O3 N8 C16 . . 127.0(2) ?
O3 N8 C17 . . 122.10(19) ?
C16 N8 C17 . . 110.77(19) ?
O4 N9 C16 . . 126.8(2) ?
O4 N9 C18 . . 121.68(19) ?
C16 N9 C18 . . 111.11(19) ?
O1 C1 C6 . . 122.8(2) ?
O1 C1 C2 . . 117.32(19) ?
C6 C1 C2 . . 119.8(2) ?
O2 C2 C3 . . 124.3(2) ?
O2 C2 C1 . . 116.64(19) ?
C3 C2 C1 . . 119.06(19) ?
C4 C3 C2 . . 117.4(2) ?
C4 C3 C7 . . 122.5(2) ?
C2 C3 C7 . . 120.19(19) ?
C3 C4 C5 . . 124.1(2) ?
C3 C4 H4 . . 118.0 ?
C5 C4 H4 . . 118.0 ?
C6 C5 C4 . . 119.3(2) ?
C6 C5 C11 . . 122.0(2) ?
C4 C5 C11 . . 118.7(2) ?
C5 C6 C1 . . 120.2(2) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
C10 C7 C3 . . 111.91(19) ?
C10 C7 C9 . . 108.03(19) ?
C3 C7 C9 . . 110.22(18) ?
C10 C7 C8 . . 107.68(19) ?
C3 C7 C8 . . 109.24(18) ?
C9 C7 C8 . . 109.71(19) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C15 . . 115.5(2) ?
C12 C11 C5 . . 122.1(2) ?
C15 C11 C5 . . 122.3(2) ?
C13 C12 C11 . . 120.9(3) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C14 C13 C12 . . 119.1(3) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
N7 C14 C13 . . 122.0(2) ?
N7 C14 C16 . . 117.7(2) ?
C13 C14 C16 . . 120.3(2) ?
N7 C15 C11 . . 124.0(2) ?
N7 C15 H15 . . 118.0 ?
C11 C15 H15 . . 118.0 ?
N8 C16 N9 . . 109.2(2) ?
N8 C16 C14 . . 126.3(2) ?
N9 C16 C14 . . 124.5(2) ?
N8 C17 C20 . . 110.4(2) ?
N8 C17 C19 . . 105.6(2) ?
C20 C17 C19 . . 110.6(2) ?
N8 C17 C18 . . 100.70(18) ?
C20 C17 C18 . . 115.4(2) ?
C19 C17 C18 . . 113.3(2) ?
N9 C18 C21 . . 109.82(19) ?
N9 C18 C22 . . 106.5(2) ?
C21 C18 C22 . . 110.0(2) ?
N9 C18 C17 . . 100.39(18) ?
C21 C18 C17 . . 115.2(2) ?
C22 C18 C17 . . 114.2(2) ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N1 C23 C24 . . 109.4(2) ?
N1 C23 C26 . . 121.4(2) ?
C24 C23 C26 . . 129.2(2) ?
C25 C24 C23 . . 106.1(2) ?
C25 C24 H24 . . 127.0 ?
C23 C24 H24 . . 127.0 ?
N2 C25 C24 . . 107.3(2) ?
N2 C25 C35 . . 122.5(2) ?
C24 C25 C35 . . 130.1(2) ?
C27 C26 C31 . . 118.2(2) ?
C27 C26 C23 . . 121.6(2) ?
C31 C26 C23 . . 120.2(2) ?
C28 C27 C26 . . 120.6(2) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C27 C28 C29 . . 121.5(2) ?
C27 C28 H28 . . 119.3 ?
C29 C28 H28 . . 119.3 ?
C30 C29 C28 . . 117.7(2) ?
C30 C29 C32 . . 120.3(3) ?
C28 C29 C32 . . 122.1(3) ?
C31 C30 C29 . . 121.2(2) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C30 C31 C26 . . 120.8(2) ?
C30 C31 H31 . . 119.6 ?
C26 C31 H31 . . 119.6 ?
C29 C32 C34 . . 109.7(3) ?
C29 C32 C33 . . 112.1(2) ?
C34 C32 C33 . . 112.6(3) ?
C29 C32 H32 . . 107.4 ?
C34 C32 H32 . . 107.4 ?
C33 C32 H32 . . 107.4 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C25 C35 H35A . . 109.5 ?
C25 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C25 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N3 C36 C37 . . 109.5(2) ?
N3 C36 C39 . . 123.5(2) ?
C37 C36 C39 . . 127.0(2) ?
C38 C37 C36 . . 106.2(2) ?
C38 C37 H37 . . 126.9 ?
C36 C37 H37 . . 126.9 ?
N4 C38 C37 . . 107.7(2) ?
N4 C38 C48 . . 123.2(2) ?
C37 C38 C48 . . 129.0(2) ?
C40 C39 C44 . . 118.0(2) ?
C40 C39 C36 . . 122.8(2) ?
C44 C39 C36 . . 119.2(2) ?
C41 C40 C39 . . 120.7(2) ?
C41 C40 H40 . . 119.6 ?
C39 C40 H40 . . 119.6 ?
C40 C41 C42 . . 121.4(2) ?
C40 C41 H41 . . 119.3 ?
C42 C41 H41 . . 119.3 ?
C43 C42 C41 . . 117.7(2) ?
C43 C42 C45 . . 120.8(2) ?
C41 C42 C45 . . 121.5(2) ?
C42 C43 C44 . . 121.3(2) ?
C42 C43 H43 . . 119.4 ?
C44 C43 H43 . . 119.4 ?
C43 C44 C39 . . 120.8(2) ?
C43 C44 H44 . . 119.6 ?
C39 C44 H44 . . 119.6 ?
C42 C45 C46 . . 111.6(2) ?
C42 C45 C47 . . 111.8(2) ?
C46 C45 C47 . . 110.8(2) ?
C42 C45 H45 . . 107.5 ?
C46 C45 H45 . . 107.5 ?
C47 C45 H45 . . 107.5 ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C38 C48 H48A . . 109.5 ?
C38 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C38 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N5 C49 C50 . . 109.9(2) ?
N5 C49 C52 . . 124.6(2) ?
C50 C49 C52 . . 125.5(2) ?
C51 C50 C49 . . 106.1(2) ?
C51 C50 H50 . . 126.9 ?
C49 C50 H50 . . 126.9 ?
N6 C51 C50 . . 107.7(2) ?
N6 C51 C61 . . 123.0(2) ?
C50 C51 C61 . . 129.2(2) ?
C53 C52 C57 . . 117.9(2) ?
C53 C52 C49 . . 122.9(2) ?
C57 C52 C49 . . 119.1(2) ?
C54 C53 C52 . . 120.8(3) ?
C54 C53 H53 . . 119.6 ?
C52 C53 H53 . . 119.6 ?
C53 C54 C55 . . 121.1(3) ?
C53 C54 H54 . . 119.4 ?
C55 C54 H54 . . 119.4 ?
C56 C55 C54 . . 118.2(3) ?
C56 C55 C58 . . 121.1(3) ?
C54 C55 C58 . . 120.7(3) ?
C55 C56 C57 . . 121.3(3) ?
C55 C56 H56 . . 119.4 ?
C57 C56 H56 . . 119.4 ?
C56 C57 C52 . . 120.7(3) ?
C56 C57 H57 . . 119.6 ?
C52 C57 H57 . . 119.6 ?
C59 C58 C60 . . 121.0(4) ?
C59 C58 C55 . . 110.4(3) ?
C60 C58 C55 . . 112.9(3) ?
C59 C58 H58 . . 103.4 ?
C60 C58 H58 . . 103.4 ?
C55 C58 H58 . . 103.4 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C51 C61 H61A . . 109.5 ?
C51 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C51 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N6 B1 N2 . . 109.14(19) ?
N6 B1 N4 . . 109.76(18) ?
N2 B1 N4 . . 109.28(18) ?
N6 B1 H1 . . 109.6 ?
N2 B1 H1 . . 109.5 ?
N4 B1 H1 . . 109.6 ?
C1S O1S H1S . . 109.5 ?
O1S C1S H1SA . . 109.5 ?
O1S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
O1S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C2S O2S H2S . . 109.5 ?
O2S C2S H2SA . . 109.5 ?
O2S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
O2S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?
C3S O3S H3S . . 109.5 ?
O3S C3S H3SA . . 109.5 ?
O3S C3S H3SB . . 109.5 ?
H3SA C3S H3SB . . 109.5 ?
O3S C3S H3SC . . 109.5 ?
H3SA C3S H3SC . . 109.5 ?
H3SB C3S H3SC . . 109.5 ?
C5S O5S H5S . . 109.5 ?
O5S C5S H5SA . . 109.5 ?
O5S C5S H5SB . . 109.5 ?
H5SA C5S H5SB . . 109.5 ?
O5S C5S H5SC . . 109.5 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
C4S O4S H4S . . 109.5 ?
O4S C4S H4SA . . 109.5 ?
O4S C4S H4SB . . 109.5 ?
H4SA C4S H4SB . . 109.5 ?
O4S C4S H4SC . . 109.5 ?
H4SA C4S H4SC . . 109.5 ?
H4SB C4S H4SC . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 N1 N2 C25 . . . . -1.2(2) ?
Zn1 N1 N2 C25 . . . . 165.10(15) ?
C23 N1 N2 B1 . . . . 179.29(19) ?
Zn1 N1 N2 B1 . . . . -14.5(2) ?
C36 N3 N4 C38 . . . . -0.3(2) ?
Zn1 N3 N4 C38 . . . . -172.59(14) ?
C36 N3 N4 B1 . . . . 176.47(19) ?
Zn1 N3 N4 B1 . . . . 4.2(2) ?
C49 N5 N6 C51 . . . . 0.7(2) ?
Zn1 N5 N6 C51 . . . . -175.73(15) ?
C49 N5 N6 B1 . . . . 178.0(2) ?
Zn1 N5 N6 B1 . . . . 1.7(2) ?
Zn1 O1 C1 C6 . . . . -176.66(18) ?
Zn1 O1 C1 C2 . . . . 3.0(3) ?
Zn1 O2 C2 C3 . . . . -178.81(17) ?
Zn1 O2 C2 C1 . . . . 0.7(2) ?
O1 C1 C2 O2 . . . . -2.5(3) ?
C6 C1 C2 O2 . . . . 177.2(2) ?
O1 C1 C2 C3 . . . . 177.1(2) ?
C6 C1 C2 C3 . . . . -3.3(3) ?
O2 C2 C3 C4 . . . . -178.1(2) ?
C1 C2 C3 C4 . . . . 2.4(3) ?
O2 C2 C3 C7 . . . . 1.6(3) ?
C1 C2 C3 C7 . . . . -177.90(19) ?
C2 C3 C4 C5 . . . . 0.5(4) ?
C7 C3 C4 C5 . . . . -179.1(2) ?
C3 C4 C5 C6 . . . . -2.8(4) ?
C3 C4 C5 C11 . . . . 176.7(2) ?
C4 C5 C6 C1 . . . . 1.8(4) ?
C11 C5 C6 C1 . . . . -177.6(2) ?
O1 C1 C6 C5 . . . . -179.3(2) ?
C2 C1 C6 C5 . . . . 1.1(4) ?
C4 C3 C7 C10 . . . . -2.2(3) ?
C2 C3 C7 C10 . . . . 178.2(2) ?
C4 C3 C7 C9 . . . . -122.4(2) ?
C2 C3 C7 C9 . . . . 57.9(3) ?
C4 C3 C7 C8 . . . . 117.0(2) ?
C2 C3 C7 C8 . . . . -62.7(3) ?
C6 C5 C11 C12 . . . . 165.9(3) ?
C4 C5 C11 C12 . . . . -13.6(5) ?
C6 C5 C11 C15 . . . . -12.2(4) ?
C4 C5 C11 C15 . . . . 168.3(3) ?
C15 C11 C12 C13 . . . . -2.8(6) ?
C5 C11 C12 C13 . . . . 179.0(4) ?
C11 C12 C13 C14 . . . . -0.8(7) ?
C15 N7 C14 C13 . . . . -4.4(5) ?
C15 N7 C14 C16 . . . . 178.4(3) ?
C12 C13 C14 N7 . . . . 4.6(6) ?
C12 C13 C14 C16 . . . . -178.3(4) ?
C14 N7 C15 C11 . . . . 0.4(4) ?
C12 C11 C15 N7 . . . . 3.1(5) ?
C5 C11 C15 N7 . . . . -178.7(3) ?
O3 N8 C16 N9 . . . . 175.0(2) ?
C17 N8 C16 N9 . . . . -9.7(3) ?
O3 N8 C16 C14 . . . . -4.2(4) ?
C17 N8 C16 C14 . . . . 171.0(3) ?
O4 N9 C16 N8 . . . . 177.9(3) ?
C18 N9 C16 N8 . . . . -9.6(3) ?
O4 N9 C16 C14 . . . . -2.8(4) ?
C18 N9 C16 C14 . . . . 169.6(3) ?
N7 C14 C16 N8 . . . . -33.8(4) ?
C13 C14 C16 N8 . . . . 148.9(3) ?
N7 C14 C16 N9 . . . . 147.0(3) ?
C13 C14 C16 N9 . . . . -30.2(5) ?
O3 N8 C17 C20 . . . . -38.5(3) ?
C16 N8 C17 C20 . . . . 146.0(2) ?
O3 N8 C17 C19 . . . . 81.1(3) ?
C16 N8 C17 C19 . . . . -94.5(2) ?
O3 N8 C17 C18 . . . . -160.9(2) ?
C16 N8 C17 C18 . . . . 23.6(3) ?
O4 N9 C18 C21 . . . . -41.8(3) ?
C16 N9 C18 C21 . . . . 145.2(2) ?
O4 N9 C18 C22 . . . . 77.2(3) ?
C16 N9 C18 C22 . . . . -95.7(2) ?
O4 N9 C18 C17 . . . . -163.5(2) ?
C16 N9 C18 C17 . . . . 23.5(3) ?
N8 C17 C18 N9 . . . . -26.3(2) ?
C20 C17 C18 N9 . . . . -145.1(2) ?
C19 C17 C18 N9 . . . . 86.0(2) ?
N8 C17 C18 C21 . . . . -144.1(2) ?
C20 C17 C18 C21 . . . . 97.1(3) ?
C19 C17 C18 C21 . . . . -31.9(3) ?
N8 C17 C18 C22 . . . . 87.2(2) ?
C20 C17 C18 C22 . . . . -31.6(3) ?
C19 C17 C18 C22 . . . . -160.6(2) ?
N2 N1 C23 C24 . . . . 0.5(2) ?
Zn1 N1 C23 C24 . . . . -160.19(18) ?
N2 N1 C23 C26 . . . . 179.18(19) ?
Zn1 N1 C23 C26 . . . . 18.5(4) ?
N1 C23 C24 C25 . . . . 0.4(3) ?
C26 C23 C24 C25 . . . . -178.2(2) ?
N1 N2 C25 C24 . . . . 1.4(3) ?
B1 N2 C25 C24 . . . . -179.1(2) ?
N1 N2 C25 C35 . . . . -175.2(2) ?
B1 N2 C25 C35 . . . . 4.3(4) ?
C23 C24 C25 N2 . . . . -1.1(3) ?
C23 C24 C25 C35 . . . . 175.2(2) ?
N1 C23 C26 C27 . . . . 27.6(3) ?
C24 C23 C26 C27 . . . . -154.0(2) ?
N1 C23 C26 C31 . . . . -150.9(2) ?
C24 C23 C26 C31 . . . . 27.6(4) ?
C31 C26 C27 C28 . . . . 0.9(3) ?
C23 C26 C27 C28 . . . . -177.6(2) ?
C26 C27 C28 C29 . . . . -0.1(4) ?
C27 C28 C29 C30 . . . . -0.8(4) ?
C27 C28 C29 C32 . . . . -179.8(3) ?
C28 C29 C30 C31 . . . . 0.9(4) ?
C32 C29 C30 C31 . . . . 179.9(3) ?
C29 C30 C31 C26 . . . . 0.0(4) ?
C27 C26 C31 C30 . . . . -0.9(3) ?
C23 C26 C31 C30 . . . . 177.6(2) ?
C30 C29 C32 C34 . . . . -102.6(3) ?
C28 C29 C32 C34 . . . . 76.4(4) ?
C30 C29 C32 C33 . . . . 131.6(3) ?
C28 C29 C32 C33 . . . . -49.4(4) ?
N4 N3 C36 C37 . . . . 0.3(2) ?
Zn1 N3 C36 C37 . . . . 169.20(18) ?
N4 N3 C36 C39 . . . . -179.2(2) ?
Zn1 N3 C36 C39 . . . . -10.3(4) ?
N3 C36 C37 C38 . . . . -0.2(3) ?
C39 C36 C37 C38 . . . . 179.3(2) ?
N3 N4 C38 C37 . . . . 0.2(2) ?
B1 N4 C38 C37 . . . . -176.2(2) ?
N3 N4 C38 C48 . . . . -178.7(2) ?
B1 N4 C38 C48 . . . . 4.8(4) ?
C36 C37 C38 N4 . . . . 0.0(3) ?
C36 C37 C38 C48 . . . . 178.8(2) ?
N3 C36 C39 C40 . . . . -27.5(3) ?
C37 C36 C39 C40 . . . . 153.1(2) ?
N3 C36 C39 C44 . . . . 153.1(2) ?
C37 C36 C39 C44 . . . . -26.3(3) ?
C44 C39 C40 C41 . . . . -0.3(3) ?
C36 C39 C40 C41 . . . . -179.8(2) ?
C39 C40 C41 C42 . . . . 1.8(4) ?
C40 C41 C42 C43 . . . . -1.9(4) ?
C40 C41 C42 C45 . . . . 178.2(2) ?
C41 C42 C43 C44 . . . . 0.6(4) ?
C45 C42 C43 C44 . . . . -179.5(2) ?
C42 C43 C44 C39 . . . . 0.8(4) ?
C40 C39 C44 C43 . . . . -0.9(3) ?
C36 C39 C44 C43 . . . . 178.5(2) ?
C43 C42 C45 C46 . . . . 125.0(3) ?
C41 C42 C45 C46 . . . . -55.2(3) ?
C43 C42 C45 C47 . . . . -110.4(3) ?
C41 C42 C45 C47 . . . . 69.5(3) ?
N6 N5 C49 C50 . . . . -0.6(3) ?
Zn1 N5 C49 C50 . . . . 173.7(2) ?
N6 N5 C49 C52 . . . . 179.3(2) ?
Zn1 N5 C49 C52 . . . . -6.5(4) ?
N5 C49 C50 C51 . . . . 0.3(3) ?
C52 C49 C50 C51 . . . . -179.5(2) ?
N5 N6 C51 C50 . . . . -0.5(3) ?
B1 N6 C51 C50 . . . . -177.7(2) ?
N5 N6 C51 C61 . . . . 176.8(2) ?
B1 N6 C51 C61 . . . . -0.4(4) ?
C49 C50 C51 N6 . . . . 0.1(3) ?
C49 C50 C51 C61 . . . . -176.9(2) ?
N5 C49 C52 C53 . . . . -39.3(3) ?
C50 C49 C52 C53 . . . . 140.5(3) ?
N5 C49 C52 C57 . . . . 144.6(2) ?
C50 C49 C52 C57 . . . . -35.6(3) ?
C57 C52 C53 C54 . . . . 0.0(4) ?
C49 C52 C53 C54 . . . . -176.1(2) ?
C52 C53 C54 C55 . . . . -0.4(4) ?
C53 C54 C55 C56 . . . . 0.3(4) ?
C53 C54 C55 C58 . . . . 178.2(3) ?
C54 C55 C56 C57 . . . . 0.2(4) ?
C58 C55 C56 C57 . . . . -177.6(3) ?
C55 C56 C57 C52 . . . . -0.6(4) ?
C53 C52 C57 C56 . . . . 0.4(4) ?
C49 C52 C57 C56 . . . . 176.8(2) ?
C56 C55 C58 C59 . . . . 96.9(5) ?
C54 C55 C58 C59 . . . . -80.9(5) ?
C56 C55 C58 C60 . . . . -124.2(4) ?
C54 C55 C58 C60 . . . . 58.0(5) ?
C51 N6 B1 N2 . . . . -124.4(2) ?
N5 N6 B1 N2 . . . . 58.7(3) ?
C51 N6 B1 N4 . . . . 115.9(2) ?
N5 N6 B1 N4 . . . . -61.0(3) ?
C25 N2 B1 N6 . . . . 129.2(2) ?
N1 N2 B1 N6 . . . . -51.3(3) ?
C25 N2 B1 N4 . . . . -110.7(2) ?
N1 N2 B1 N4 . . . . 68.7(2) ?
C38 N4 B1 N6 . . . . -125.9(2) ?
N3 N4 B1 N6 . . . . 58.0(3) ?
C38 N4 B1 N2 . . . . 114.5(2) ?
N3 N4 B1 N2 . . . . -61.7(2) ?

####################################################################### 
# 
# 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_rds175
_database_code_depnum_ccdc_archive 'CCDC 2022007'
loop_
_audit_author_name
_audit_author_address
'Roger Sommer'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            PyN
_chemical_formula_moiety         'C61 H72 B N9 O4 Zn, 2(C6 H14)'
_chemical_formula_sum            'C73 H100 B N9 O4 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         1243.79

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5685(15)
_cell_length_b                   17.8590(15)
_cell_length_c                   22.7631(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.077(3)
_cell_angle_gamma                90
_cell_volume                     6896.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9264
_cell_measurement_theta_min      2.2402
_cell_measurement_theta_max      22.3419
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672

_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12541
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_full        23.34
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
Refined as a 2-component twin.
Rotated from first domain by 175.4 degrees about
reciprocal axis -0.038  1.000 -0.026  and real axis -0.047  1.000 -0.025

Twin law to convert hkl from first to
this domain (SHELXL TWIN matrix):
-0.972  -0.072   0.065
-0.095   0.995  -0.048
-0.105  -0.057  -1.017
;

_reflns_number_total             12541
_reflns_number_gt                9295
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1797
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_refine_ls_number_reflns         12541
_refine_ls_number_parameters     814
_refine_ls_number_restraints     66
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+14.2396P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.34742(4) 0.58026(3) 0.34103(3) 0.01931(19) Uani d . . . 1 . .
O O1 0.4050(2) 0.56204(19) 0.27905(15) 0.0238(9) Uani d . . . 1 . .
O O2 0.3116(2) 0.67607(19) 0.28343(15) 0.0199(8) Uani d . . . 1 . .
O O3 0.5634(4) 0.5523(3) -0.0750(3) 0.081(2) Uani d . . . 1 . .
O O4 0.6059(3) 0.8058(2) -0.04404(18) 0.0370(11) Uani d . . . 1 . .
N N1 0.4823(4) 0.7363(3) 0.0785(3) 0.0539(18) Uani d . . . 1 . .
N N2 0.5850(3) 0.6195(3) -0.0792(2) 0.0433(15) Uani d . . . 1 . .
N N3 0.6024(3) 0.7401(2) -0.0662(2) 0.0293(12) Uani d . . . 1 . .
N N4 0.2338(3) 0.5485(2) 0.33845(18) 0.0190(10) Uani d . . . 1 . .
N N5 0.2232(3) 0.5350(2) 0.39589(19) 0.0198(10) Uani d . . . 1 . .
N N6 0.3692(3) 0.6438(2) 0.41895(18) 0.0217(11) Uani d . . . 1 . .
N N7 0.3307(3) 0.6168(2) 0.46015(19) 0.0231(11) Uani d . . . 1 . .
N N8 0.3956(3) 0.4875(2) 0.40018(19) 0.0217(10) Uani d . . . 1 . .
N N9 0.3573(3) 0.4801(2) 0.44593(19) 0.0220(11) Uani d . . . 1 . .
C C1 0.3988(3) 0.6144(3) 0.2382(2) 0.0214(12) Uani d . . . 1 . .
C C2 0.3456(3) 0.6766(3) 0.2406(2) 0.0183(12) Uani d . . . 1 . .
C C3 0.3340(3) 0.7348(3) 0.1945(2) 0.0185(12) Uani d . . . 1 . .
C C4 0.3790(3) 0.7299(3) 0.1535(2) 0.0257(13) Uani d . . . 1 . .
H H4 0.374502 0.768544 0.124147 0.031 Uiso calc U . R 1 . .
C C5 0.4325(4) 0.6693(3) 0.1528(3) 0.0302(15) Uani d . . . 1 . .
C C6 0.4418(3) 0.6124(3) 0.1942(3) 0.0273(14) Uani d . . . 1 . .
H H6 0.476814 0.572219 0.193166 0.033 Uiso calc U . R 1 . .
C C7 0.2757(3) 0.7979(3) 0.1941(2) 0.0210(12) Uani d . . . 1 . .
C C8 0.3016(3) 0.8445(3) 0.2524(2) 0.0258(13) Uani d . . . 1 . .
H H8A 0.307302 0.811812 0.287846 0.039 Uiso calc U . R 1 . .
H H8B 0.26183 0.882921 0.252604 0.039 Uiso calc U . R 1 . .
H H8C 0.352211 0.868621 0.254012 0.039 Uiso calc U . R 1 . .
C C9 0.2692(4) 0.8509(3) 0.1401(3) 0.0338(15) Uani d . . . 1 . .
H H9A 0.320496 0.87431 0.143053 0.051 Uiso calc U . R 1 . .
H H9B 0.229992 0.889707 0.14062 0.051 Uiso calc U . R 1 . .
H H9C 0.252958 0.822424 0.102066 0.051 Uiso calc U . R 1 . .
C C10 0.1931(3) 0.7660(3) 0.1891(3) 0.0270(13) Uani d . . . 1 . .
H H10A 0.175006 0.738564 0.15073 0.041 Uiso calc U . R 1 . .
H H10B 0.156552 0.807056 0.190222 0.041 Uiso calc U . R 1 . .
H H10C 0.195158 0.731914 0.223259 0.041 Uiso calc U . R 1 . .
C C11 0.4763(4) 0.6700(3) 0.1048(3) 0.0418(18) Uani d . . . 1 . .
C C12 0.5067(4) 0.6045(3) 0.0870(3) 0.048(2) Uani d . . . 1 . .
H H12 0.504024 0.558948 0.107862 0.057 Uiso calc U . R 1 . .
C C13 0.5407(5) 0.6060(4) 0.0388(3) 0.049(2) Uani d . . . 1 . .
H H13 0.560642 0.561405 0.025703 0.059 Uiso calc U . R 1 . .
C C14 0.5454(4) 0.6735(3) 0.0098(3) 0.047(2) Uani d . . . 1 . .
C C15 0.5170(5) 0.7371(4) 0.0324(3) 0.060(2) Uani d . . . 1 . .
H H15 0.522456 0.783884 0.014172 0.072 Uiso calc U . R 1 . .
C C16 0.5766(4) 0.6775(3) -0.0441(3) 0.0391(17) Uani d . . . 1 . .
C C17 0.6324(4) 0.6397(3) -0.1230(3) 0.0311(15) Uani d . . . 1 . .
C C18 0.6029(4) 0.5982(3) -0.1819(3) 0.0376(16) Uani d . . . 1 . .
H H18A 0.546424 0.607732 -0.198252 0.056 Uiso calc U . R 1 . .
H H18B 0.611752 0.544427 -0.174856 0.056 Uiso calc U . R 1 . .
H H18C 0.631376 0.615503 -0.211155 0.056 Uiso calc U . R 1 . .
C C19 0.7167(4) 0.6171(4) -0.0925(3) 0.0418(17) Uani d . . . 1 . .
H H19A 0.749914 0.626527 -0.120208 0.063 Uiso calc U . R 1 . .
H H19B 0.718415 0.56377 -0.082176 0.063 Uiso calc U . R 1 . .
H H19C 0.736122 0.646584 -0.055232 0.063 Uiso calc U . R 1 . .
C C20 0.6194(3) 0.7257(3) -0.1268(2) 0.0234(13) Uani d . . . 1 . .
C C21 0.5453(4) 0.7495(3) -0.1745(3) 0.0392(16) Uani d . . . 1 . .
H H21A 0.500995 0.71787 -0.17121 0.059 Uiso calc U . R 1 . .
H H21B 0.553753 0.743919 -0.2152 0.059 Uiso calc U . R 1 . .
H H21C 0.533384 0.801934 -0.167904 0.059 Uiso calc U . R 1 . .
C C22 0.6891(4) 0.7713(3) -0.1319(3) 0.0321(15) Uani d . . . 1 . .
H H22A 0.676894 0.824671 -0.130193 0.048 Uiso calc U . R 1 . .
H H22B 0.701335 0.760194 -0.170584 0.048 Uiso calc U . R 1 . .
H H22C 0.734658 0.758801 -0.098131 0.048 Uiso calc U . R 1 . .
C C23 0.1622(3) 0.5470(3) 0.2994(2) 0.0209(12) Uani d . . . 1 . .
C C24 0.1055(3) 0.5320(3) 0.3316(3) 0.0252(13) Uani d . . . 1 . .
H H24 0.050053 0.528004 0.315338 0.03 Uiso calc U . R 1 . .
C C25 0.1464(3) 0.5244(3) 0.3911(2) 0.0243(13) Uani d . . . 1 . .
C C26 0.1471(3) 0.5611(3) 0.2332(2) 0.0231(13) Uani d . . . 1 . .
C C27 0.2038(3) 0.5460(3) 0.2018(2) 0.0246(13) Uani d . . . 1 . .
H H27 0.253755 0.52646 0.222835 0.029 Uiso calc U . R 1 . .
C C28 0.1868(4) 0.5598(3) 0.1392(2) 0.0277(14) Uani d . . . 1 . .
H H28 0.226239 0.551046 0.118257 0.033 Uiso calc U . R 1 . .
C C29 0.1132(4) 0.5861(3) 0.1071(3) 0.0289(14) Uani d . . . 1 . .
C C30 0.0580(4) 0.6007(3) 0.1396(3) 0.0305(14) Uani d . . . 1 . .
H H30 0.007552 0.619255 0.118698 0.037 Uiso calc U . R 1 . .
C C31 0.0749(3) 0.5890(3) 0.2011(2) 0.0268(14) Uani d . . . 1 . .
H H31 0.036142 0.600335 0.222183 0.032 Uiso calc U . R 1 . .
C C32 0.0942(4) 0.5998(3) 0.0389(3) 0.0380(16) Uani d . . . 1 . .
H H32 0.036303 0.609655 0.024717 0.046 Uiso calc U . R 1 . .
C C33 0.1357(5) 0.6679(4) 0.0227(3) 0.057(2) Uani d . . . 1 . .
H H33A 0.122388 0.711904 0.043781 0.086 Uiso calc U . R 1 . .
H H33B 0.118651 0.676164 -0.021379 0.086 Uiso calc U . R 1 . .
H H33C 0.192788 0.659854 0.035055 0.086 Uiso calc U . R 1 . .
C C34 0.1112(4) 0.5301(4) 0.0049(3) 0.0456(18) Uani d . . . 1 . .
H H34A 0.168236 0.521981 0.014208 0.068 Uiso calc U . R 1 . .
H H34B 0.090147 0.53757 -0.038972 0.068 Uiso calc U . R 1 . .
H H34C 0.085978 0.486377 0.017809 0.068 Uiso calc U . R 1 . .
C C35 0.1149(3) 0.5066(3) 0.4451(3) 0.0313(14) Uani d . . . 1 . .
H H35A 0.14283 0.463014 0.466625 0.047 Uiso calc U . R 1 . .
H H35B 0.058481 0.495418 0.431118 0.047 Uiso calc U . R 1 . .
H H35C 0.123006 0.549686 0.472665 0.047 Uiso calc U . R 1 . .
C C36 0.3954(3) 0.7124(3) 0.4376(2) 0.0225(13) Uani d . . . 1 . .
C C37 0.3731(3) 0.7301(3) 0.4907(2) 0.0289(14) Uani d . . . 1 . .
H H37 0.383835 0.775274 0.513404 0.035 Uiso calc U . R 1 . .
C C38 0.3325(3) 0.6690(3) 0.5034(2) 0.0254(13) Uani d . . . 1 . .
C C39 0.4380(3) 0.7584(3) 0.4034(2) 0.0277(14) Uani d . . . 1 . .
C C40 0.4823(3) 0.7256(4) 0.3679(3) 0.0334(15) Uani d . . . 1 . .
H H40 0.486784 0.672628 0.367 0.04 Uiso calc U . R 1 . .
C C41 0.5201(4) 0.7694(4) 0.3338(3) 0.0490(19) Uani d . . . 1 . .
H H41 0.549918 0.746429 0.309409 0.059 Uiso calc U . R 1 . .
C C42 0.5143(4) 0.8482(4) 0.3354(3) 0.049(2) Uani d . . . 1 . .
C C43 0.4716(4) 0.8801(4) 0.3716(3) 0.0397(17) Uani d . . . 1 . .
H H43 0.467692 0.93303 0.373485 0.048 Uiso calc U . R 1 . .
C C44 0.4344(4) 0.8358(3) 0.4050(3) 0.0326(15) Uani d . . . 1 . .
H H44 0.405372 0.858965 0.429885 0.039 Uiso calc U . R 1 . .
C C45 0.5563(5) 0.8968(5) 0.2973(4) 0.075(3) Uani d . . . 1 . .
H H45 0.530653 0.946957 0.296288 0.09 Uiso calc U . R 1 . .
C C46 0.6362(6) 0.9108(7) 0.3273(4) 0.115(5) Uani d . . . 1 . .
H H46A 0.640596 0.924375 0.369767 0.172 Uiso calc U . R 1 . .
H H46B 0.656016 0.952022 0.306984 0.172 Uiso calc U . R 1 . .
H H46C 0.667482 0.86566 0.32598 0.172 Uiso calc U . R 1 . .
C C47 0.5360(4) 0.8734(4) 0.2310(3) 0.0485(19) Uani d . . . 1 . .
H H47A 0.556747 0.823075 0.227736 0.073 Uiso calc U . R 1 . .
H H47B 0.559564 0.908794 0.207918 0.073 Uiso calc U . R 1 . .
H H47C 0.478626 0.873206 0.21458 0.073 Uiso calc U . R 1 . .
C C48 0.2919(4) 0.6578(3) 0.5531(3) 0.0335(15) Uani d . . . 1 . .
H H48A 0.234884 0.653975 0.535344 0.05 Uiso calc U . R 1 . .
H H48B 0.303027 0.700521 0.581121 0.05 Uiso calc U . R 1 . .
H H48C 0.31117 0.611739 0.57541 0.05 Uiso calc U . R 1 . .
C C49 0.4457(3) 0.4293(3) 0.4068(2) 0.0217(13) Uani d . . . 1 . .
C C50 0.4384(3) 0.3844(3) 0.4550(2) 0.0263(14) Uani d . . . 1 . .
H H50 0.46643 0.339484 0.468757 0.032 Uiso calc U . R 1 . .
C C51 0.3828(3) 0.4177(3) 0.4787(2) 0.0254(13) Uani d . . . 1 . .
C C52 0.4993(3) 0.4183(3) 0.3672(2) 0.0268(13) Uani d . . . 1 . .
C C53 0.5387(4) 0.4763(4) 0.3477(3) 0.0436(18) Uani d . . . 1 . .
H H53 0.530927 0.526167 0.359477 0.052 Uiso calc U . R 1 . .
C C54 0.5901(4) 0.4625(5) 0.3107(3) 0.053(2) Uani d . . . 1 . .
H H54 0.615893 0.503483 0.297464 0.064 Uiso calc U . R 1 . .
C C55 0.6038(4) 0.3908(5) 0.2934(3) 0.055(2) Uani d . . . 1 . .
C C56 0.5657(4) 0.3331(5) 0.3137(3) 0.050(2) Uani d . . . 1 . .
H H56 0.574624 0.283252 0.302537 0.06 Uiso calc U . R 1 . .
C C57 0.5147(4) 0.3452(4) 0.3499(3) 0.0358(16) Uani d . . . 1 . .
H H57 0.489763 0.30377 0.363362 0.043 Uiso calc U . R 1 . .
C C58 0.6608(5) 0.3773(7) 0.2548(3) 0.089(3) Uani d . . . 1 . .
H H58 0.652444 0.324049 0.24111 0.107 Uiso calc U . R 1 . .
C C59 0.6416(6) 0.4232(8) 0.1978(4) 0.124(5) Uani d . . . 1 . .
H H59A 0.586164 0.41572 0.176031 0.186 Uiso calc U . R 1 . .
H H59B 0.675275 0.407559 0.171749 0.186 Uiso calc U . R 1 . .
H H59C 0.650822 0.476236 0.20816 0.186 Uiso calc U . R 1 . .
C C60 0.7446(5) 0.3813(10) 0.2930(4) 0.153(7) Uani d . . . 1 . .
H H60A 0.755887 0.43201 0.309254 0.229 Uiso calc U . R 1 . .
H H60B 0.780401 0.368799 0.267813 0.229 Uiso calc U . R 1 . .
H H60C 0.752091 0.345519 0.326658 0.229 Uiso calc U . R 1 . .
C C61 0.3496(4) 0.3914(3) 0.5287(3) 0.0340(15) Uani d . . . 1 . .
H H61A 0.354513 0.431209 0.559156 0.051 Uiso calc U . R 1 . .
H H61B 0.378419 0.34701 0.547786 0.051 Uiso calc U . R 1 . .
H H61C 0.293787 0.378792 0.512274 0.051 Uiso calc U . R 1 . .
B B1 0.2950(4) 0.5371(3) 0.4526(3) 0.0233(15) Uani d . . . 1 . .
H H1 0.276757 0.524317 0.489548 0.028 Uiso calc U . R 1 . .
C C1S 0.1791(9) 0.1071(10) 0.5375(7) 0.176(6) Uani d . . D 1 . .
H H1SA 0.220237 0.085732 0.570984 0.265 Uiso calc U . R 1 . .
H H1SB 0.184732 0.087184 0.498731 0.265 Uiso calc U . R 1 . .
H H1SC 0.127164 0.093634 0.54264 0.265 Uiso calc U . R 1 . .
C C2S 0.1879(12) 0.1971(11) 0.5379(10) 0.222(9) Uani d . . D 1 . .
H H2SA 0.244806 0.209331 0.548667 0.267 Uiso calc U . R 1 . .
H H2SB 0.165074 0.215376 0.495901 0.267 Uiso calc U . R 1 . .
C C3S 0.1485(9) 0.2427(9) 0.5820(7) 0.164(6) Uani d . . D 1 . .
H H3SA 0.09322 0.225945 0.575405 0.197 Uiso calc U . R 1 . .
H H3SB 0.176657 0.230831 0.624584 0.197 Uiso calc U . R 1 . .
C C4S 0.1495(10) 0.3301(9) 0.5727(8) 0.196(8) Uani d . . D 1 . .
H H4SA 0.204563 0.348206 0.581373 0.236 Uiso calc U . R 1 . .
H H4SB 0.122505 0.342876 0.530028 0.236 Uiso calc U . R 1 . .
C C5S 0.1078(11) 0.3669(10) 0.6153(8) 0.189(7) Uani d . . D 1 . .
H H5SA 0.051378 0.352715 0.604309 0.226 Uiso calc U . R 1 . .
H H5SB 0.131786 0.350869 0.657761 0.226 Uiso calc U . R 1 . .
C C6S 0.1162(13) 0.4494(11) 0.6095(10) 0.237(10) Uani d . . D 1 . .
H H6SA 0.084635 0.475209 0.633032 0.355 Uiso calc U . R 1 . .
H H6SB 0.097693 0.463786 0.566606 0.355 Uiso calc U . R 1 . .
H H6SC 0.1717 0.463458 0.625061 0.355 Uiso calc U . R 1 . .
C C7S 0.7085(12) 0.1143(9) 0.4159(8) 0.193(8) Uani d . . D 1 . .
H H7SA 0.662924 0.108889 0.432821 0.289 Uiso calc U . R 1 . .
H H7SB 0.739175 0.15834 0.433692 0.289 Uiso calc U . R 1 . .
H H7SC 0.741672 0.069476 0.425337 0.289 Uiso calc U . R 1 . .
C C8S 0.6813(13) 0.1234(9) 0.3498(9) 0.220(9) Uani d . . D 1 . .
H H8SA 0.641508 0.163685 0.338051 0.264 Uiso calc U . R 1 . .
H H8SB 0.660045 0.076218 0.329045 0.264 Uiso calc U . R 1 . .
C C9S 0.7623(16) 0.1457(18) 0.3374(14) 0.43(2) Uani d . . D 1 . .
H H9SA 0.778104 0.196895 0.352292 0.517 Uiso calc U . R 1 . .
H H9SB 0.804385 0.110146 0.357366 0.517 Uiso calc U . R 1 . .
C C11S 0.8189(12) 0.1688(15) 0.2529(9) 0.264(13) Uani d . . D 1 . .
H H11A 0.866481 0.143317 0.277807 0.317 Uiso calc U . R 1 . .
H H11B 0.825453 0.223303 0.260262 0.317 Uiso calc U . R 1 . .
C C10S 0.7467(14) 0.1416(12) 0.2716(13) 0.331(17) Uani d . . D 1 . .
H H10D 0.700713 0.173277 0.252406 0.398 Uiso calc U . R 1 . .
H H10E 0.73454 0.089376 0.257841 0.398 Uiso calc U . R 1 . .
C C12S 0.8101(17) 0.1521(17) 0.1843(10) 0.44(3) Uani d . . D 1 . .
H H12A 0.858612 0.12881 0.179428 0.656 Uiso calc U . R 1 . .
H H12B 0.80057 0.198956 0.161223 0.656 Uiso calc U . R 1 . .
H H12C 0.765661 0.117937 0.169228 0.656 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.965(3) ?
Zn1 N6 . 2.056(4) ?
Zn1 N4 . 2.061(4) ?
Zn1 O2 . 2.148(3) ?
Zn1 N8 . 2.164(4) ?
O1 C1 . 1.303(6) ?
O2 C2 . 1.269(6) ?
O3 N2 . 1.270(6) ?
O4 N3 . 1.273(6) ?
N1 C15 . 1.343(7) ?
N1 C11 . 1.344(8) ?
N2 C16 . 1.341(7) ?
N2 C17 . 1.500(7) ?
N3 C16 . 1.352(7) ?
N3 C20 . 1.509(6) ?
N4 C23 . 1.339(7) ?
N4 N5 . 1.389(5) ?
N5 C25 . 1.338(7) ?
N5 B1 . 1.553(8) ?
N6 C36 . 1.339(7) ?
N6 N7 . 1.378(6) ?
N7 C38 . 1.350(7) ?
N7 B1 . 1.548(8) ?
N8 C49 . 1.344(7) ?
N8 N9 . 1.386(6) ?
N9 C51 . 1.352(7) ?
N9 B1 . 1.531(8) ?
C1 C6 . 1.403(7) ?
C1 C2 . 1.463(7) ?
C2 C3 . 1.454(7) ?
C3 C4 . 1.373(7) ?
C3 C7 . 1.521(7) ?
C4 C5 . 1.436(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.366(8) ?
C5 C11 . 1.491(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.531(7) ?
C7 C9 . 1.532(7) ?
C7 C10 . 1.536(8) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.388(9) ?
C12 C13 . 1.378(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.387(9) ?
C13 H13 . 0.95 ?
C14 C15 . 1.392(9) ?
C14 C16 . 1.469(8) ?
C15 H15 . 0.95 ?
C17 C18 . 1.501(8) ?
C17 C19 . 1.517(9) ?
C17 C20 . 1.553(8) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C22 . 1.499(7) ?
C20 C21 . 1.523(8) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.410(7) ?
C23 C26 . 1.482(7) ?
C24 C25 . 1.365(8) ?
C24 H24 . 0.95 ?
C25 C35 . 1.507(7) ?
C26 C31 . 1.382(8) ?
C26 C27 . 1.395(8) ?
C27 C28 . 1.400(8) ?
C27 H27 . 0.95 ?
C28 C29 . 1.392(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(8) ?
C29 C32 . 1.519(8) ?
C30 C31 . 1.371(8) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.512(9) ?
C32 C34 . 1.535(9) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.399(8) ?
C36 C39 . 1.465(8) ?
C37 C38 . 1.375(8) ?
C37 H37 . 0.95 ?
C38 C48 . 1.501(8) ?
C39 C44 . 1.385(8) ?
C39 C40 . 1.388(8) ?
C40 C41 . 1.387(9) ?
C40 H40 . 0.95 ?
C41 C42 . 1.412(10) ?
C41 H41 . 0.95 ?
C42 C43 . 1.374(10) ?
C42 C45 . 1.544(9) ?
C43 C44 . 1.375(9) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.416(12) ?
C45 C47 . 1.515(10) ?
C45 H45 . 1.0 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.392(8) ?
C49 C52 . 1.478(8) ?
C50 C51 . 1.367(8) ?
C50 H50 . 0.95 ?
C51 C61 . 1.485(8) ?
C52 C53 . 1.380(9) ?
C52 C57 . 1.409(8) ?
C53 C54 . 1.408(9) ?
C53 H53 . 0.95 ?
C54 C55 . 1.381(11) ?
C54 H54 . 0.95 ?
C55 C56 . 1.373(11) ?
C55 C58 . 1.511(10) ?
C56 C57 . 1.384(9) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.499(12) ?
C58 C60 . 1.503(12) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
B1 H1 . 1.0 ?
C1S C2S . 1.616(16) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C2S C3S . 1.584(15) ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C3S C4S . 1.576(15) ?
C3S H3SA . 0.99 ?
C3S H3SB . 0.99 ?
C4S C5S . 1.511(15) ?
C4S H4SA . 0.99 ?
C4S H4SB . 0.99 ?
C5S C6S . 1.490(16) ?
C5S H5SA . 0.99 ?
C5S H5SB . 0.99 ?
C6S H6SA . 0.98 ?
C6S H6SB . 0.98 ?
C6S H6SC . 0.98 ?
C7S C8S . 1.465(16) ?
C7S H7SA . 0.98 ?
C7S H7SB . 0.98 ?
C7S H7SC . 0.98 ?
C8S C9S . 1.572(19) ?
C8S H8SA . 0.99 ?
C8S H8SB . 0.99 ?
C9S C10S . 1.45(2) ?
C9S H9SA . 0.99 ?
C9S H9SB . 0.99 ?
C11S C10S . 1.518(17) ?
C11S C12S . 1.556(17) ?
C11S H11A . 0.99 ?
C11S H11B . 0.99 ?
C10S H10D . 0.99 ?
C10S H10E . 0.99 ?
C12S H12A . 0.98 ?
C12S H12B . 0.98 ?
C12S H12C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N6 . . 134.08(16) ?
O1 Zn1 N4 . . 127.56(16) ?
N6 Zn1 N4 . . 97.92(17) ?
O1 Zn1 O2 . . 79.48(13) ?
N6 Zn1 O2 . . 92.63(15) ?
N4 Zn1 O2 . . 94.26(15) ?
O1 Zn1 N8 . . 97.39(15) ?
N6 Zn1 N8 . . 86.05(16) ?
N4 Zn1 N8 . . 91.51(16) ?
O2 Zn1 N8 . . 174.21(15) ?
C1 O1 Zn1 . . 115.5(3) ?
C2 O2 Zn1 . . 110.7(3) ?
C15 N1 C11 . . 117.4(5) ?
O3 N2 C16 . . 127.2(5) ?
O3 N2 C17 . . 120.3(4) ?
C16 N2 C17 . . 112.2(5) ?
O4 N3 C16 . . 127.0(4) ?
O4 N3 C20 . . 121.2(4) ?
C16 N3 C20 . . 111.5(4) ?
C23 N4 N5 . . 106.8(4) ?
C23 N4 Zn1 . . 139.5(3) ?
N5 N4 Zn1 . . 112.8(3) ?
C25 N5 N4 . . 109.1(4) ?
C25 N5 B1 . . 130.8(4) ?
N4 N5 B1 . . 120.0(4) ?
C36 N6 N7 . . 107.1(4) ?
C36 N6 Zn1 . . 138.7(4) ?
N7 N6 Zn1 . . 112.3(3) ?
C38 N7 N6 . . 109.4(4) ?
C38 N7 B1 . . 130.4(5) ?
N6 N7 B1 . . 120.2(4) ?
C49 N8 N9 . . 105.9(4) ?
C49 N8 Zn1 . . 143.2(4) ?
N9 N8 Zn1 . . 110.6(3) ?
C51 N9 N8 . . 109.7(4) ?
C51 N9 B1 . . 129.5(4) ?
N8 N9 B1 . . 120.8(4) ?
O1 C1 C6 . . 122.1(5) ?
O1 C1 C2 . . 117.0(4) ?
C6 C1 C2 . . 120.9(5) ?
O2 C2 C3 . . 123.7(5) ?
O2 C2 C1 . . 117.1(5) ?
C3 C2 C1 . . 119.2(4) ?
C4 C3 C2 . . 116.5(5) ?
C4 C3 C7 . . 123.4(5) ?
C2 C3 C7 . . 120.1(4) ?
C3 C4 C5 . . 123.4(5) ?
C3 C4 H4 . . 118.3 ?
C5 C4 H4 . . 118.3 ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 C11 . . 121.2(5) ?
C4 C5 C11 . . 117.9(5) ?
C5 C6 C1 . . 118.9(5) ?
C5 C6 H6 . . 120.5 ?
C1 C6 H6 . . 120.5 ?
C3 C7 C8 . . 110.5(4) ?
C3 C7 C9 . . 111.8(4) ?
C8 C7 C9 . . 107.7(4) ?
C3 C7 C10 . . 110.3(4) ?
C8 C7 C10 . . 109.1(4) ?
C9 C7 C10 . . 107.3(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N1 C11 C12 . . 122.1(5) ?
N1 C11 C5 . . 116.6(5) ?
C12 C11 C5 . . 121.2(5) ?
C13 C12 C11 . . 119.7(6) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 119.2(6) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C15 . . 117.4(5) ?
C13 C14 C16 . . 121.5(5) ?
C15 C14 C16 . . 121.1(6) ?
N1 C15 C14 . . 124.1(6) ?
N1 C15 H15 . . 118.0 ?
C14 C15 H15 . . 118.0 ?
N2 C16 N3 . . 108.5(5) ?
N2 C16 C14 . . 125.6(5) ?
N3 C16 C14 . . 125.9(5) ?
N2 C17 C18 . . 110.7(5) ?
N2 C17 C19 . . 106.0(5) ?
C18 C17 C19 . . 110.3(5) ?
N2 C17 C20 . . 100.2(4) ?
C18 C17 C20 . . 115.2(5) ?
C19 C17 C20 . . 113.6(5) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C20 N3 . . 109.8(4) ?
C22 C20 C21 . . 111.0(5) ?
N3 C20 C21 . . 105.6(4) ?
C22 C20 C17 . . 115.5(5) ?
N3 C20 C17 . . 100.3(4) ?
C21 C20 C17 . . 113.7(5) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N4 C23 C24 . . 109.1(5) ?
N4 C23 C26 . . 124.1(5) ?
C24 C23 C26 . . 126.7(5) ?
C25 C24 C23 . . 105.9(5) ?
C25 C24 H24 . . 127.0 ?
C23 C24 H24 . . 127.0 ?
N5 C25 C24 . . 109.1(5) ?
N5 C25 C35 . . 122.7(5) ?
C24 C25 C35 . . 128.2(5) ?
C31 C26 C27 . . 118.7(5) ?
C31 C26 C23 . . 119.7(5) ?
C27 C26 C23 . . 121.6(5) ?
C26 C27 C28 . . 119.7(5) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C29 C28 C27 . . 121.1(5) ?
C29 C28 H28 . . 119.4 ?
C27 C28 H28 . . 119.4 ?
C30 C29 C28 . . 117.8(5) ?
C30 C29 C32 . . 121.0(5) ?
C28 C29 C32 . . 121.2(6) ?
C31 C30 C29 . . 121.4(6) ?
C31 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
C30 C31 C26 . . 121.2(5) ?
C30 C31 H31 . . 119.4 ?
C26 C31 H31 . . 119.4 ?
C33 C32 C29 . . 112.8(5) ?
C33 C32 C34 . . 111.1(6) ?
C29 C32 C34 . . 111.4(5) ?
C33 C32 H32 . . 107.1 ?
C29 C32 H32 . . 107.1 ?
C34 C32 H32 . . 107.1 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C25 C35 H35A . . 109.5 ?
C25 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C25 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N6 C36 C37 . . 109.3(5) ?
N6 C36 C39 . . 121.6(5) ?
C37 C36 C39 . . 129.0(5) ?
C38 C37 C36 . . 106.2(5) ?
C38 C37 H37 . . 126.9 ?
C36 C37 H37 . . 126.9 ?
N7 C38 C37 . . 108.1(5) ?
N7 C38 C48 . . 122.2(5) ?
C37 C38 C48 . . 129.7(5) ?
C44 C39 C40 . . 118.2(6) ?
C44 C39 C36 . . 120.8(5) ?
C40 C39 C36 . . 121.0(5) ?
C41 C40 C39 . . 120.7(6) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 C42 . . 120.0(7) ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C43 C42 C41 . . 118.9(6) ?
C43 C42 C45 . . 121.3(7) ?
C41 C42 C45 . . 119.8(7) ?
C42 C43 C44 . . 120.4(6) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 121.9(6) ?
C43 C44 H44 . . 119.1 ?
C39 C44 H44 . . 119.1 ?
C46 C45 C47 . . 118.5(8) ?
C46 C45 C42 . . 112.7(7) ?
C47 C45 C42 . . 112.4(6) ?
C46 C45 H45 . . 103.7 ?
C47 C45 H45 . . 103.7 ?
C42 C45 H45 . . 103.7 ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C38 C48 H48A . . 109.5 ?
C38 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C38 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N8 C49 C50 . . 110.1(5) ?
N8 C49 C52 . . 122.4(5) ?
C50 C49 C52 . . 127.5(5) ?
C51 C50 C49 . . 106.3(5) ?
C51 C50 H50 . . 126.8 ?
C49 C50 H50 . . 126.8 ?
N9 C51 C50 . . 108.1(5) ?
N9 C51 C61 . . 122.9(5) ?
C50 C51 C61 . . 128.9(5) ?
C53 C52 C57 . . 117.2(6) ?
C53 C52 C49 . . 123.2(6) ?
C57 C52 C49 . . 119.5(5) ?
C52 C53 C54 . . 120.9(7) ?
C52 C53 H53 . . 119.5 ?
C54 C53 H53 . . 119.5 ?
C55 C54 C53 . . 121.4(7) ?
C55 C54 H54 . . 119.3 ?
C53 C54 H54 . . 119.3 ?
C56 C55 C54 . . 117.5(6) ?
C56 C55 C58 . . 122.1(8) ?
C54 C55 C58 . . 120.3(8) ?
C55 C56 C57 . . 122.2(7) ?
C55 C56 H56 . . 118.9 ?
C57 C56 H56 . . 118.9 ?
C56 C57 C52 . . 120.8(6) ?
C56 C57 H57 . . 119.6 ?
C52 C57 H57 . . 119.6 ?
C59 C58 C60 . . 116.1(9) ?
C59 C58 C55 . . 112.5(8) ?
C60 C58 C55 . . 110.8(7) ?
C59 C58 H58 . . 105.5 ?
C60 C58 H58 . . 105.5 ?
C55 C58 H58 . . 105.5 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C51 C61 H61A . . 109.5 ?
C51 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C51 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N9 B1 N7 . . 110.0(5) ?
N9 B1 N5 . . 110.4(4) ?
N7 B1 N5 . . 109.4(4) ?
N9 B1 H1 . . 109.0 ?
N7 B1 H1 . . 109.0 ?
N5 B1 H1 . . 109.0 ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C3S C2S C1S . . 117.2(16) ?
C3S C2S H2SA . . 108.0 ?
C1S C2S H2SA . . 108.0 ?
C3S C2S H2SB . . 108.0 ?
C1S C2S H2SB . . 108.0 ?
H2SA C2S H2SB . . 107.2 ?
C4S C3S C2S . . 113.7(13) ?
C4S C3S H3SA . . 108.8 ?
C2S C3S H3SA . . 108.8 ?
C4S C3S H3SB . . 108.8 ?
C2S C3S H3SB . . 108.8 ?
H3SA C3S H3SB . . 107.7 ?
C5S C4S C3S . . 108.7(12) ?
C5S C4S H4SA . . 109.9 ?
C3S C4S H4SA . . 109.9 ?
C5S C4S H4SB . . 109.9 ?
C3S C4S H4SB . . 109.9 ?
H4SA C4S H4SB . . 108.3 ?
C6S C5S C4S . . 107.3(14) ?
C6S C5S H5SA . . 110.3 ?
C4S C5S H5SA . . 110.3 ?
C6S C5S H5SB . . 110.3 ?
C4S C5S H5SB . . 110.3 ?
H5SA C5S H5SB . . 108.5 ?
C5S C6S H6SA . . 109.5 ?
C5S C6S H6SB . . 109.5 ?
H6SA C6S H6SB . . 109.5 ?
C5S C6S H6SC . . 109.5 ?
H6SA C6S H6SC . . 109.5 ?
H6SB C6S H6SC . . 109.5 ?
C8S C7S H7SA . . 109.5 ?
C8S C7S H7SB . . 109.5 ?
H7SA C7S H7SB . . 109.5 ?
C8S C7S H7SC . . 109.5 ?
H7SA C7S H7SC . . 109.5 ?
H7SB C7S H7SC . . 109.5 ?
C7S C8S C9S . . 98.2(18) ?
C7S C8S H8SA . . 112.1 ?
C9S C8S H8SA . . 112.1 ?
C7S C8S H8SB . . 112.1 ?
C9S C8S H8SB . . 112.1 ?
H8SA C8S H8SB . . 109.8 ?
C10S C9S C8S . . 104.(2) ?
C10S C9S H9SA . . 111.0 ?
C8S C9S H9SA . . 111.0 ?
C10S C9S H9SB . . 111.0 ?
C8S C9S H9SB . . 111.0 ?
H9SA C9S H9SB . . 109.0 ?
C10S C11S C12S . . 110.(2) ?
C10S C11S H11A . . 109.6 ?
C12S C11S H11A . . 109.6 ?
C10S C11S H11B . . 109.6 ?
C12S C11S H11B . . 109.6 ?
H11A C11S H11B . . 108.1 ?
C9S C10S C11S . . 109.(2) ?
C9S C10S H10D . . 109.9 ?
C11S C10S H10D . . 109.9 ?
C9S C10S H10E . . 109.9 ?
C11S C10S H10E . . 109.9 ?
H10D C10S H10E . . 108.3 ?
C11S C12S H12A . . 109.5 ?
C11S C12S H12B . . 109.5 ?
H12A C12S H12B . . 109.5 ?
C11S C12S H12C . . 109.5 ?
H12A C12S H12C . . 109.5 ?
H12B C12S H12C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 N4 N5 C25 . . . . 1.0(5) ?
Zn1 N4 N5 C25 . . . . 172.0(3) ?
C23 N4 N5 B1 . . . . -176.8(4) ?
Zn1 N4 N5 B1 . . . . -5.8(5) ?
C36 N6 N7 C38 . . . . 0.7(6) ?
Zn1 N6 N7 C38 . . . . -166.4(4) ?
C36 N6 N7 B1 . . . . -178.4(5) ?
Zn1 N6 N7 B1 . . . . 14.6(5) ?
C49 N8 N9 C51 . . . . -1.2(6) ?
Zn1 N8 N9 C51 . . . . 174.0(3) ?
C49 N8 N9 B1 . . . . -179.9(5) ?
Zn1 N8 N9 B1 . . . . -4.7(6) ?
Zn1 O1 C1 C6 . . . . 174.4(4) ?
Zn1 O1 C1 C2 . . . . -4.5(6) ?
Zn1 O2 C2 C3 . . . . -179.4(4) ?
Zn1 O2 C2 C1 . . . . 1.0(6) ?
O1 C1 C2 O2 . . . . 2.2(7) ?
C6 C1 C2 O2 . . . . -176.8(5) ?
O1 C1 C2 C3 . . . . -177.4(5) ?
C6 C1 C2 C3 . . . . 3.6(8) ?
O2 C2 C3 C4 . . . . 175.9(5) ?
C1 C2 C3 C4 . . . . -4.5(7) ?
O2 C2 C3 C7 . . . . -2.8(8) ?
C1 C2 C3 C7 . . . . 176.8(5) ?
C2 C3 C4 C5 . . . . 3.1(8) ?
C7 C3 C4 C5 . . . . -178.3(5) ?
C3 C4 C5 C6 . . . . -0.4(9) ?
C3 C4 C5 C11 . . . . 178.5(6) ?
C4 C5 C6 C1 . . . . -0.7(9) ?
C11 C5 C6 C1 . . . . -179.7(6) ?
O1 C1 C6 C5 . . . . -179.8(5) ?
C2 C1 C6 C5 . . . . -0.9(9) ?
C4 C3 C7 C8 . . . . -115.5(6) ?
C2 C3 C7 C8 . . . . 63.1(6) ?
C4 C3 C7 C9 . . . . 4.4(7) ?
C2 C3 C7 C9 . . . . -177.0(5) ?
C4 C3 C7 C10 . . . . 123.7(6) ?
C2 C3 C7 C10 . . . . -57.7(6) ?
C15 N1 C11 C12 . . . . 2.0(12) ?
C15 N1 C11 C5 . . . . -175.6(7) ?
C6 C5 C11 N1 . . . . -160.7(7) ?
C4 C5 C11 N1 . . . . 20.3(9) ?
C6 C5 C11 C12 . . . . 21.7(11) ?
C4 C5 C11 C12 . . . . -157.3(7) ?
N1 C11 C12 C13 . . . . -3.3(12) ?
C5 C11 C12 C13 . . . . 174.2(7) ?
C11 C12 C13 C14 . . . . 1.3(12) ?
C12 C13 C14 C15 . . . . 1.8(12) ?
C12 C13 C14 C16 . . . . -176.2(7) ?
C11 N1 C15 C14 . . . . 1.4(13) ?
C13 C14 C15 N1 . . . . -3.2(13) ?
C16 C14 C15 N1 . . . . 174.8(8) ?
O3 N2 C16 N3 . . . . -175.8(7) ?
C17 N2 C16 N3 . . . . 10.3(8) ?
O3 N2 C16 C14 . . . . 4.8(13) ?
C17 N2 C16 C14 . . . . -169.1(7) ?
O4 N3 C16 N2 . . . . -177.7(6) ?
C20 N3 C16 N2 . . . . 8.7(8) ?
O4 N3 C16 C14 . . . . 1.7(11) ?
C20 N3 C16 C14 . . . . -171.9(7) ?
C13 C14 C16 N2 . . . . 17.3(12) ?
C15 C14 C16 N2 . . . . -160.6(8) ?
C13 C14 C16 N3 . . . . -162.0(8) ?
C15 C14 C16 N3 . . . . 20.1(12) ?
O3 N2 C17 C18 . . . . 40.0(9) ?
C16 N2 C17 C18 . . . . -145.6(6) ?
O3 N2 C17 C19 . . . . -79.7(8) ?
C16 N2 C17 C19 . . . . 94.7(7) ?
O3 N2 C17 C20 . . . . 162.1(6) ?
C16 N2 C17 C20 . . . . -23.5(7) ?
O4 N3 C20 C22 . . . . 41.5(7) ?
C16 N3 C20 C22 . . . . -144.5(6) ?
O4 N3 C20 C21 . . . . -78.2(6) ?
C16 N3 C20 C21 . . . . 95.8(6) ?
O4 N3 C20 C17 . . . . 163.5(5) ?
C16 N3 C20 C17 . . . . -22.5(6) ?
N2 C17 C20 C22 . . . . 143.2(5) ?
C18 C17 C20 C22 . . . . -98.1(6) ?
C19 C17 C20 C22 . . . . 30.6(7) ?
N2 C17 C20 N3 . . . . 25.3(5) ?
C18 C17 C20 N3 . . . . 144.1(5) ?
C19 C17 C20 N3 . . . . -87.2(5) ?
N2 C17 C20 C21 . . . . -86.9(5) ?
C18 C17 C20 C21 . . . . 31.9(7) ?
C19 C17 C20 C21 . . . . 160.6(5) ?
N5 N4 C23 C24 . . . . -0.4(6) ?
Zn1 N4 C23 C24 . . . . -167.6(4) ?
N5 N4 C23 C26 . . . . 178.1(5) ?
Zn1 N4 C23 C26 . . . . 11.0(9) ?
N4 C23 C24 C25 . . . . -0.3(6) ?
C26 C23 C24 C25 . . . . -178.8(5) ?
N4 N5 C25 C24 . . . . -1.2(6) ?
B1 N5 C25 C24 . . . . 176.3(5) ?
N4 N5 C25 C35 . . . . 178.5(5) ?
B1 N5 C25 C35 . . . . -4.0(8) ?
C23 C24 C25 N5 . . . . 0.9(6) ?
C23 C24 C25 C35 . . . . -178.8(5) ?
N4 C23 C26 C31 . . . . -153.0(5) ?
C24 C23 C26 C31 . . . . 25.3(8) ?
N4 C23 C26 C27 . . . . 27.8(8) ?
C24 C23 C26 C27 . . . . -153.9(5) ?
C31 C26 C27 C28 . . . . 0.4(8) ?
C23 C26 C27 C28 . . . . 179.6(5) ?
C26 C27 C28 C29 . . . . -2.1(8) ?
C27 C28 C29 C30 . . . . 2.2(8) ?
C27 C28 C29 C32 . . . . -178.9(5) ?
C28 C29 C30 C31 . . . . -0.6(9) ?
C32 C29 C30 C31 . . . . -179.5(5) ?
C29 C30 C31 C26 . . . . -1.0(9) ?
C27 C26 C31 C30 . . . . 1.1(8) ?
C23 C26 C31 C30 . . . . -178.1(5) ?
C30 C29 C32 C33 . . . . 106.7(7) ?
C28 C29 C32 C33 . . . . -72.2(8) ?
C30 C29 C32 C34 . . . . -127.6(6) ?
C28 C29 C32 C34 . . . . 53.5(8) ?
N7 N6 C36 C37 . . . . -0.6(6) ?
Zn1 N6 C36 C37 . . . . 161.2(4) ?
N7 N6 C36 C39 . . . . -178.8(5) ?
Zn1 N6 C36 C39 . . . . -17.0(9) ?
N6 C36 C37 C38 . . . . 0.2(6) ?
C39 C36 C37 C38 . . . . 178.3(5) ?
N6 N7 C38 C37 . . . . -0.6(6) ?
B1 N7 C38 C37 . . . . 178.4(5) ?
N6 N7 C38 C48 . . . . 176.8(5) ?
B1 N7 C38 C48 . . . . -4.3(9) ?
C36 C37 C38 N7 . . . . 0.2(6) ?
C36 C37 C38 C48 . . . . -176.9(6) ?
N6 C36 C39 C44 . . . . 150.9(6) ?
C37 C36 C39 C44 . . . . -26.9(9) ?
N6 C36 C39 C40 . . . . -28.3(8) ?
C37 C36 C39 C40 . . . . 153.9(6) ?
C44 C39 C40 C41 . . . . -1.7(9) ?
C36 C39 C40 C41 . . . . 177.6(6) ?
C39 C40 C41 C42 . . . . 0.6(10) ?
C40 C41 C42 C43 . . . . 0.7(10) ?
C40 C41 C42 C45 . . . . -179.9(6) ?
C41 C42 C43 C44 . . . . -0.8(10) ?
C45 C42 C43 C44 . . . . 179.8(6) ?
C42 C43 C44 C39 . . . . -0.4(9) ?
C40 C39 C44 C43 . . . . 1.6(9) ?
C36 C39 C44 C43 . . . . -177.7(5) ?
C43 C42 C45 C46 . . . . 94.7(11) ?
C41 C42 C45 C46 . . . . -84.7(10) ?
C43 C42 C45 C47 . . . . -128.3(8) ?
C41 C42 C45 C47 . . . . 52.3(10) ?
N9 N8 C49 C50 . . . . 1.4(6) ?
Zn1 N8 C49 C50 . . . . -171.2(5) ?
N9 N8 C49 C52 . . . . -178.4(5) ?
Zn1 N8 C49 C52 . . . . 9.0(9) ?
N8 C49 C50 C51 . . . . -1.0(6) ?
C52 C49 C50 C51 . . . . 178.8(5) ?
N8 N9 C51 C50 . . . . 0.6(6) ?
B1 N9 C51 C50 . . . . 179.2(5) ?
N8 N9 C51 C61 . . . . -176.2(5) ?
B1 N9 C51 C61 . . . . 2.4(9) ?
C49 C50 C51 N9 . . . . 0.2(6) ?
C49 C50 C51 C61 . . . . 176.8(6) ?
N8 C49 C52 C53 . . . . 39.8(8) ?
C50 C49 C52 C53 . . . . -140.0(6) ?
N8 C49 C52 C57 . . . . -143.2(5) ?
C50 C49 C52 C57 . . . . 37.1(8) ?
C57 C52 C53 C54 . . . . 1.8(9) ?
C49 C52 C53 C54 . . . . 179.0(5) ?
C52 C53 C54 C55 . . . . -0.9(10) ?
C53 C54 C55 C56 . . . . -0.3(10) ?
C53 C54 C55 C58 . . . . -178.6(6) ?
C54 C55 C56 C57 . . . . 0.5(10) ?
C58 C55 C56 C57 . . . . 178.7(6) ?
C55 C56 C57 C52 . . . . 0.5(10) ?
C53 C52 C57 C56 . . . . -1.6(8) ?
C49 C52 C57 C56 . . . . -178.9(5) ?
C56 C55 C58 C59 . . . . 127.8(10) ?
C54 C55 C58 C59 . . . . -54.0(12) ?
C56 C55 C58 C60 . . . . -100.4(12) ?
C54 C55 C58 C60 . . . . 77.8(12) ?
C51 N9 B1 N7 . . . . 124.8(6) ?
N8 N9 B1 N7 . . . . -56.8(6) ?
C51 N9 B1 N5 . . . . -114.4(6) ?
N8 N9 B1 N5 . . . . 64.0(6) ?
C38 N7 B1 N9 . . . . -126.7(6) ?
N6 N7 B1 N9 . . . . 52.2(6) ?
C38 N7 B1 N5 . . . . 111.9(6) ?
N6 N7 B1 N5 . . . . -69.2(6) ?
C25 N5 B1 N9 . . . . 124.5(5) ?
N4 N5 B1 N9 . . . . -58.2(6) ?
C25 N5 B1 N7 . . . . -114.3(6) ?
N4 N5 B1 N7 . . . . 63.0(6) ?
C1S C2S C3S C4S . . . . -171.8(16) ?
C2S C3S C4S C5S . . . . 177.8(15) ?
C3S C4S C5S C6S . . . . 174.9(17) ?
C7S C8S C9S C10S . . . . 169.(2) ?
C8S C9S C10S C11S . . . . 175.0(18) ?
C12S C11S C10S C9S . . . . 170.(2) ?

