#------------------------------------------------------------------------------
#$Date: 2020-10-09 04:22:47 +0300 (Fri, 09 Oct 2020) $
#$Revision: 258263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/93/1559308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559308
loop_
_publ_author_name
'Kirk, Martin L.'
'Dangi, Ranjana'
'Habel-Rodriguez, Diana'
'Yang, Jing'
'Shultz, David A.'
'Zhang, Jinyuan'
_publ_section_title
;
 Transferrable property relationships between magnetic exchange coupling
 and molecular conductance
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04350H
_journal_year                    2020
_chemical_formula_moiety         'C61 H72 B N9 O4 Zn, 5(C H4 O)'
_chemical_formula_sum            'C66 H92 B N9 O9 Zn'
_chemical_formula_weight         1231.66
_chemical_name_common            ZJY393
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7851(5)
_cell_length_b                   17.7697(5)
_cell_length_c                   22.5973(6)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      24.1289
_cell_measurement_theta_min      2.0726
_cell_volume                     6878.9(3)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111296
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.418
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         13068
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0483
_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)+(0.0832P)²+9.6179P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                11396
_reflns_number_total             13068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04350h2.cif
_cod_data_source_block           I
_cod_database_code               1559308
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'
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 . .
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'
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_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_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) ?
