#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061051.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_7061051
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C45 H52 N10 O3 Zn2, 2(B F4)'
_chemical_formula_sum            'C45 H52 B2 F8 N10 O3 Zn2'
_chemical_formula_weight         1085.32
_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     dual
_audit_creation_date             2021-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9245(12)
_cell_length_b                   22.212(2)
_cell_length_c                   15.4664(15)
_cell_measurement_reflns_used    16418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.35
_cell_volume                     4764.9(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46726
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.256
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8427
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0685P)²+34.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7174
_reflns_number_total             8427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2Acetate
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_cell_volume        4764.8(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061051
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F4B-B1 \\sim F4A-B1 \\sim F3B-B1 \\sim F3A-B1 \\sim F2B-B1 \\sim
F2A-B1
 with sigma of 0.02
 F5-B2A \\sim F5-B2B \\sim F6A-B2A \\sim F8A-B2A \\sim F8B-B2B \\sim F6B-B2B
\\sim F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2B) = Uanis(F2A) = Uanis(F4B) = Uanis(F4A) = Uanis(F3A) =
Uanis(F3B)
Uanis(B2A) = Uanis(B2B)
Uanis(F5) = Uanis(F6A) = Uanis(F6B) = Uanis(F8B) = Uanis(F8A) = Uanis(F7A) =
Uanis(F7B)
4. Others
 Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F6B)=Sof(F8B)=Sof(B2B)=Sof(F7B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F6A)=Sof(F8A)=Sof(B2A)=Sof(F7A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91869(5) 0.71791(3) 0.37266(4) 0.02619(19) Uani 1 1 d . . . . .
Zn2 Zn 0.86726(5) 0.70484(3) 0.59060(4) 0.02476(19) Uani 1 1 d . . . . .
O1 O 0.9124(3) 0.67293(17) 0.4820(3) 0.0266(8) Uani 1 1 d . . . . .
O2 O 0.8844(3) 0.79929(18) 0.4169(3) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.8608(3) 0.79196(18) 0.5587(3) 0.0325(9) Uani 1 1 d . . . . .
N1 N 0.9693(3) 0.6206(2) 0.3302(3) 0.0293(11) Uani 1 1 d . . . . .
N2 N 1.0518(4) 0.7345(2) 0.3345(4) 0.0370(12) Uani 1 1 d . . . . .
N3 N 1.1980(4) 0.7001(3) 0.3147(4) 0.0447(14) Uani 1 1 d . . . . .
N4 N 0.8320(3) 0.7005(2) 0.2640(3) 0.0267(10) Uani 1 1 d . . . . .
N5 N 0.7728(4) 0.6406(2) 0.1574(3) 0.0360(12) Uani 1 1 d . . . . .
N6 N 0.8805(3) 0.6020(2) 0.6292(3) 0.0292(11) Uani 1 1 d . . . . .
N7 N 0.9594(3) 0.7069(2) 0.6997(3) 0.0260(10) Uani 1 1 d . . . . .
N8 N 1.0365(4) 0.6629(2) 0.8156(3) 0.0309(11) Uani 1 1 d . . . . .
N9 N 0.7301(3) 0.6819(2) 0.6120(3) 0.0299(11) Uani 1 1 d . . . . .
N10 N 0.6136(4) 0.6120(3) 0.6071(4) 0.0445(15) Uani 1 1 d . . . . .
C1 C 0.9193(4) 0.6094(2) 0.4772(4) 0.0283(13) Uani 1 1 d . . . . .
H1 H 0.854086 0.593964 0.455689 0.034 Uiso 1 1 calc R . . . .
C2 C 0.9448(5) 0.5820(3) 0.5625(4) 0.0383(15) Uani 1 1 d . . . . .
H2A H 1.012257 0.592661 0.582350 0.046 Uiso 1 1 calc R . . . .
H2B H 0.941107 0.537663 0.556879 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7854(4) 0.5742(3) 0.6180(5) 0.0417(16) Uani 1 1 d . . . . .
H3A H 0.776577 0.546803 0.667218 0.050 Uiso 1 1 calc R . . . .
H3B H 0.778765 0.550354 0.563731 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7103(5) 0.6233(3) 0.6142(5) 0.0392(15) Uani 1 1 d . . . . .
C5 C 0.6406(4) 0.7113(3) 0.6035(4) 0.0300(13) Uani 1 1 d . . . . .
C6 C 0.6189(5) 0.7724(3) 0.5958(4) 0.0338(14) Uani 1 1 d . . . . .
H6 H 0.667902 0.802234 0.599614 0.041 Uiso 1 1 calc R . . . .
C7 C 0.5219(5) 0.7874(3) 0.5822(4) 0.0391(15) Uani 1 1 d . . . . .
H7 H 0.504102 0.828475 0.575170 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4497(5) 0.7434(3) 0.5785(4) 0.0426(16) Uani 1 1 d . . . . .
H8 H 0.384217 0.755556 0.568772 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4704(5) 0.6829(4) 0.5885(5) 0.0459(17) Uani 1 1 d . . . . .
H9 H 0.421097 0.653290 0.587335 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5681(5) 0.6678(3) 0.6004(4) 0.0387(15) Uani 1 1 d . . . . .
C11 C 0.5645(6) 0.5507(4) 0.6003(6) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.503540 0.553442 0.562345 0.069 Uiso 1 1 calc R . . . .
H11B H 0.606923 0.521043 0.574737 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5443(6) 0.5312(4) 0.6890(6) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.506386 0.493982 0.685083 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.507958 0.562740 0.716093 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.605304 0.524063 0.724125 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.9312(5) 0.5968(3) 0.7151(5) 0.0409(16) Uani 1 1 d . . . . .
H13A H 0.981372 0.565253 0.714627 0.049 Uiso 1 1 calc R . . . .
H13B H 0.885375 0.584876 0.757383 0.049 Uiso 1 1 calc R . . . .
C14 C 0.9771(4) 0.6556(3) 0.7418(4) 0.0288(13) Uani 1 1 d . . . . .
C15 C 1.0115(4) 0.7510(3) 0.7487(4) 0.0269(12) Uani 1 1 d . . . . .
C16 C 1.0193(4) 0.8126(3) 0.7353(4) 0.0313(13) Uani 1 1 d . . . . .
H16 H 0.986875 0.831757 0.686157 0.038 Uiso 1 1 calc R . . . .
C17 C 1.0764(5) 0.8450(3) 0.7969(4) 0.0369(15) Uani 1 1 d . . . . .
H17 H 1.081828 0.887334 0.790231 0.044 Uiso 1 1 calc R . . . .
C18 C 1.1266(5) 0.8170(3) 0.8689(4) 0.0365(14) Uani 1 1 d . . . . .
H18 H 1.165472 0.840667 0.909478 0.044 Uiso 1 1 calc R . . . .
C19 C 1.1200(4) 0.7557(3) 0.8815(4) 0.0353(14) Uani 1 1 d . . . . .
H19 H 1.154480 0.736272 0.929405 0.042 Uiso 1 1 calc R . . . .
C20 C 1.0607(4) 0.7237(3) 0.8207(4) 0.0305(13) Uani 1 1 d . . . . .
C21 C 1.0680(5) 0.6157(3) 0.8789(4) 0.0364(14) Uani 1 1 d . . . . .
H21A H 1.017047 0.584647 0.879013 0.044 Uiso 1 1 calc R . . . .
H21B H 1.076413 0.633692 0.937616 0.044 Uiso 1 1 calc R . . . .
C22 C 1.1608(5) 0.5862(4) 0.8595(5) 0.054(2) Uani 1 1 d . . . . .
H22A H 1.153057 0.568324 0.801383 0.082 Uiso 1 1 calc GR . . . .
H22B H 1.177399 0.554597 0.902524 0.082 Uiso 1 1 calc GR . . . .
H22C H 1.212314 0.616317 0.862068 0.082 Uiso 1 1 calc GR . . . .
C23 C 0.9879(5) 0.5911(3) 0.4120(5) 0.0402(15) Uani 1 1 d . . . . .
H23A H 1.054559 0.600453 0.435845 0.048 Uiso 1 1 calc R . . . .
H23B H 0.983326 0.547065 0.403081 0.048 Uiso 1 1 calc R . . . .
C24 C 0.8901(5) 0.5955(3) 0.2728(5) 0.0438(17) Uani 1 1 d . . . . .
H24A H 0.848945 0.569906 0.306702 0.053 Uiso 1 1 calc R . . . .
H24B H 0.916402 0.570096 0.227831 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8313(5) 0.6456(3) 0.2304(4) 0.0325(13) Uani 1 1 d . . . . .
C26 C 0.7703(4) 0.7346(3) 0.2082(4) 0.0250(12) Uani 1 1 d . . . . .
C27 C 0.7502(4) 0.7959(3) 0.2065(4) 0.0275(12) Uani 1 1 d . . . . .
H27 H 0.777180 0.821900 0.250933 0.033 Uiso 1 1 calc R . . . .
C28 C 0.6900(4) 0.8177(3) 0.1384(4) 0.0324(13) Uani 1 1 d . . . . .
H28 H 0.675094 0.859403 0.136074 0.039 Uiso 1 1 calc R . . . .
C29 C 0.6499(5) 0.7793(3) 0.0718(4) 0.0356(14) Uani 1 1 d . . . . .
H29 H 0.607938 0.795516 0.025901 0.043 Uiso 1 1 calc R . . . .
C30 C 0.6708(5) 0.7188(3) 0.0725(4) 0.0352(14) Uani 1 1 d . . . . .
H30 H 0.644231 0.692819 0.027709 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7318(4) 0.6972(3) 0.1407(4) 0.0301(13) Uani 1 1 d . . . . .
C32 C 0.7560(6) 0.5865(3) 0.1032(5) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.812926 0.559779 0.111809 0.062 Uiso 1 1 calc R . . . .
H32B H 0.748433 0.598546 0.041334 0.062 Uiso 1 1 calc R . . . .
C33 C 0.6666(7) 0.5522(4) 0.1250(7) 0.075(3) Uani 1 1 d . . . . .
H33A H 0.655171 0.518389 0.084609 0.112 Uiso 1 1 calc GR . . . .
H33B H 0.610778 0.579174 0.119817 0.112 Uiso 1 1 calc GR . . . .
H33C H 0.676459 0.536804 0.184500 0.112 Uiso 1 1 calc GR . . . .
C34 C 1.0560(5) 0.6302(3) 0.2837(5) 0.0440(16) Uani 1 1 d . . . . .
H34A H 1.037938 0.631458 0.220364 0.053 Uiso 1 1 calc R . . . .
H34B H 1.101784 0.596537 0.295952 0.053 Uiso 1 1 calc R . . . .
C35 C 1.1026(5) 0.6885(3) 0.3130(5) 0.0432(16) Uani 1 1 d . . . . .
C36 C 1.1184(5) 0.7815(3) 0.3484(4) 0.0384(15) Uani 1 1 d . . . . .
C37 C 1.1028(5) 0.8421(3) 0.3639(4) 0.0407(16) Uani 1 1 d . . . . .
H37 H 1.039690 0.857992 0.365998 0.049 Uiso 1 1 calc R . . . .
C38 C 1.1840(5) 0.8784(3) 0.3760(5) 0.0469(18) Uani 1 1 d . . . . .
H38 H 1.176355 0.920258 0.386110 0.056 Uiso 1 1 calc R . . . .
C39 C 1.2759(5) 0.8550(4) 0.3738(5) 0.0478(18) Uani 1 1 d . . . . .
H39 H 1.329772 0.880913 0.385930 0.057 Uiso 1 1 calc R . . . .
C40 C 1.2920(5) 0.7955(4) 0.3547(5) 0.0493(19) Uani 1 1 d . . . . .
H40 H 1.355052 0.779676 0.352275 0.059 Uiso 1 1 calc R . . . .
C41 C 1.2097(5) 0.7600(3) 0.3391(4) 0.0408(16) Uani 1 1 d . . . . .
C42 C 1.2749(5) 0.6593(4) 0.2943(5) 0.0519(19) Uani 1 1 d . . . . .
H42A H 1.323881 0.681905 0.264735 0.062 Uiso 1 1 calc R . . . .
H42B H 1.248082 0.627512 0.254350 0.062 Uiso 1 1 calc R . . . .
C43 C 1.3203(7) 0.6317(5) 0.3737(7) 0.075(3) Uani 1 1 d . . . . .
H43A H 1.367894 0.601916 0.358509 0.112 Uiso 1 1 calc GR . . . .
H43B H 1.270947 0.611920 0.405023 0.112 Uiso 1 1 calc GR . . . .
H43C H 1.352445 0.662918 0.410565 0.112 Uiso 1 1 calc GR . . . .
C44 C 0.8752(4) 0.8209(3) 0.4910(4) 0.0315(14) Uani 1 1 d . . . . .
C45 C 0.8803(6) 0.8887(3) 0.5015(5) 0.0464(18) Uani 1 1 d . . . . .
H45A H 0.940534 0.899579 0.535468 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.825411 0.902547 0.531757 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.878164 0.907672 0.444229 0.070 Uiso 1 1 calc GR . . . .
F1 F 0.2962(4) 0.4623(2) 0.6011(4) 0.0762(10) Uani 1 1 d D . . . .
F2A F 0.3248(6) 0.5528(4) 0.5532(7) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F2B F 0.3291(9) 0.5672(5) 0.6322(11) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
F3A F 0.2874(6) 0.5420(4) 0.6853(6) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F3B F 0.1976(9) 0.5282(6) 0.6633(9) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
F4A F 0.1707(6) 0.5252(4) 0.5808(8) 0.0762(10) Uani 0.609(5) 1 d D . P A 1
F4B F 0.1978(9) 0.5345(6) 0.5314(10) 0.0762(10) Uani 0.391(5) 1 d D . P A 2
B1 B 0.2661(4) 0.5213(3) 0.6026(5) 0.0384(17) Uani 1 1 d D . . . .
F5 F 0.6551(4) 0.9129(2) 0.6044(3) 0.0693(10) Uani 1 1 d D . . . .
F6A F 0.6899(8) 0.9845(5) 0.7065(7) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F6B F 0.7204(12) 0.9793(8) 0.6996(12) 0.0693(10) Uani 0.391(5) 1 d D . P A 2
F8A F 0.6531(7) 1.0134(4) 0.5668(6) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F8B F 0.6934(11) 0.9991(6) 0.5562(9) 0.0693(10) Uani 0.391(5) 1 d D . P A 2
B2A B 0.6387(11) 0.9706(5) 0.6281(9) 0.067(4) Uani 0.609(5) 1 d D . P A 1
B2B B 0.6593(15) 0.9723(6) 0.6261(12) 0.067(4) Uani 0.391(5) 1 d D . P A 2
F7A F 0.5395(7) 0.9744(4) 0.6420(6) 0.0693(10) Uani 0.609(5) 1 d D . P A 1
F7B F 0.5705(12) 0.9956(6) 0.6453(10) 0.0693(10) Uani 0.391(5) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 97.70(17) . . ?
O1 Zn1 N1 79.27(16) . . ?
O1 Zn1 N2 116.9(2) . . ?
O1 Zn1 N4 123.26(18) . . ?
O2 Zn1 N1 175.24(18) . . ?
O2 Zn1 N2 100.8(2) . . ?
O2 Zn1 N4 108.29(18) . . ?
N2 Zn1 N1 77.53(19) . . ?
N4 Zn1 N1 76.47(18) . . ?
N4 Zn1 N2 106.7(2) . . ?
O1 Zn2 O3 98.52(17) . . ?
O1 Zn2 N6 81.04(17) . . ?
O1 Zn2 N7 119.33(17) . . ?
O1 Zn2 N9 115.01(18) . . ?
O3 Zn2 N6 178.12(17) . . ?
O3 Zn2 N7 101.25(18) . . ?
O3 Zn2 N9 105.13(18) . . ?
N7 Zn2 N6 77.44(18) . . ?
N7 Zn2 N9 113.87(19) . . ?
N9 Zn2 N6 76.68(18) . . ?
Zn1 O1 Zn2 126.05(19) . . ?
C1 O1 Zn1 116.8(3) . . ?
C1 O1 Zn2 115.5(3) . . ?
C44 O2 Zn1 134.5(4) . . ?
C44 O3 Zn2 133.9(4) . . ?
C23 N1 Zn1 101.9(4) . . ?
C23 N1 C24 115.5(5) . . ?
C23 N1 C34 114.0(5) . . ?
C24 N1 Zn1 106.7(4) . . ?
C24 N1 C34 111.4(5) . . ?
C34 N1 Zn1 106.2(4) . . ?
C35 N2 Zn1 117.6(4) . . ?
C35 N2 C36 104.9(5) . . ?
C36 N2 Zn1 134.4(4) . . ?
C35 N3 C41 106.3(6) . . ?
C35 N3 C42 128.1(6) . . ?
C41 N3 C42 125.7(6) . . ?
C25 N4 Zn1 119.1(4) . . ?
C25 N4 C26 106.0(5) . . ?
C26 N4 Zn1 134.9(4) . . ?
C25 N5 C31 107.0(5) . . ?
C25 N5 C32 127.0(5) . . ?
C31 N5 C32 126.0(5) . . ?
C2 N6 Zn2 98.7(3) . . ?
C3 N6 Zn2 109.2(4) . . ?
C3 N6 C2 112.8(5) . . ?
C13 N6 Zn2 109.1(4) . . ?
C13 N6 C2 109.6(5) . . ?
C13 N6 C3 116.0(5) . . ?
C14 N7 Zn2 117.8(4) . . ?
C14 N7 C15 105.7(5) . . ?
C15 N7 Zn2 136.5(4) . . ?
C14 N8 C20 106.8(5) . . ?
C14 N8 C21 126.6(5) . . ?
C20 N8 C21 126.6(5) . . ?
C4 N9 Zn2 116.7(4) . . ?
C4 N9 C5 106.0(5) . . ?
C5 N9 Zn2 135.0(4) . . ?
C4 N10 C10 106.5(5) . . ?
C4 N10 C11 127.1(6) . . ?
C10 N10 C11 126.2(5) . . ?
O1 C1 H1 107.2 . . ?
O1 C1 C2 112.2(5) . . ?
O1 C1 C23 110.8(5) . . ?
C2 C1 H1 107.2 . . ?
C2 C1 C23 111.9(5) . . ?
C23 C1 H1 107.2 . . ?
N6 C2 H2A 109.1 . . ?
N6 C2 H2B 109.1 . . ?
C1 C2 N6 112.7(5) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N6 C3 H3A 110.0 . . ?
N6 C3 H3B 110.0 . . ?
N6 C3 C4 108.5(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N9 C4 N10 112.4(6) . . ?
N9 C4 C3 124.3(6) . . ?
N10 C4 C3 123.1(6) . . ?
C6 C5 N9 130.3(6) . . ?
C6 C5 C10 121.4(6) . . ?
C10 C5 N9 108.3(5) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.6(6) . . ?
C7 C6 H6 121.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.2(7) . . ?
C10 C9 H9 121.9 . . ?
N10 C10 C5 106.9(5) . . ?
N10 C10 C9 131.1(6) . . ?
C5 C10 C9 122.0(6) . . ?
N10 C11 H11A 110.0 . . ?
N10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 N10 108.4(7) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.6 . . ?
N6 C13 H13B 109.6 . . ?
N6 C13 C14 110.2(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N7 C14 N8 112.5(5) . . ?
N7 C14 C13 124.0(5) . . ?
N8 C14 C13 123.4(5) . . ?
C16 C15 N7 130.7(6) . . ?
C16 C15 C20 120.5(5) . . ?
C20 C15 N7 108.8(5) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.2(6) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.8(6) . . ?
C20 C19 H19 121.6 . . ?
N8 C20 C15 106.1(5) . . ?
C19 C20 N8 131.3(6) . . ?
C19 C20 C15 122.6(6) . . ?
N8 C21 H21A 109.0 . . ?
N8 C21 H21B 109.0 . . ?
N8 C21 C22 112.9(5) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C1 113.2(5) . . ?
N1 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C1 C23 H23A 108.9 . . ?
C1 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N1 C24 H24A 109.8 . . ?
N1 C24 H24B 109.8 . . ?
N1 C24 C25 109.6(5) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
N4 C25 N5 112.9(5) . . ?
N4 C25 C24 121.8(6) . . ?
N5 C25 C24 125.2(6) . . ?
N4 C26 C27 131.2(5) . . ?
N4 C26 C31 108.4(5) . . ?
C27 C26 C31 120.2(5) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(6) . . ?
C31 C30 H30 121.3 . . ?
N5 C31 C26 105.7(5) . . ?
C30 C31 N5 132.0(6) . . ?
C30 C31 C26 122.1(6) . . ?
N5 C32 H32A 109.2 . . ?
N5 C32 H32B 109.2 . . ?
N5 C32 C33 112.0(7) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.8 . . ?
N1 C34 H34B 109.8 . . ?
N1 C34 C35 109.2(5) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N2 C35 N3 113.6(6) . . ?
N2 C35 C34 121.6(6) . . ?
N3 C35 C34 124.7(6) . . ?
C37 C36 N2 129.7(6) . . ?
C41 C36 N2 109.2(6) . . ?
C41 C36 C37 121.0(6) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 C36 116.7(7) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(6) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.7(7) . . ?
C41 C40 H40 122.1 . . ?
N3 C41 C40 131.6(7) . . ?
C36 C41 N3 105.9(6) . . ?
C36 C41 C40 122.5(7) . . ?
N3 C42 H42A 109.6 . . ?
N3 C42 H42B 109.6 . . ?
N3 C42 C43 110.4(7) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 O3 126.7(5) . . ?
O2 C44 C45 118.0(6) . . ?
O3 C44 C45 115.3(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F1 B1 F2B 121.2(7) . . ?
F1 B1 F3B 109.9(7) . . ?
F1 B1 F4B 111.6(7) . . ?
F2A B1 F1 106.4(6) . . ?
F2A B1 F3A 105.0(7) . . ?
F2B B1 F3B 98.3(10) . . ?
F2B B1 F4B 117.5(9) . . ?
F3A B1 F1 107.2(6) . . ?
F3B B1 F4B 92.8(9) . . ?
F4A B1 F1 110.7(6) . . ?
F4A B1 F2A 117.1(8) . . ?
F4A B1 F3A 109.9(7) . . ?
F5 B2A F6A 111.1(10) . . ?
F5 B2A F8A 115.4(10) . . ?
F5 B2A F7A 106.6(10) . . ?
F6A B2A F7A 106.6(10) . . ?
F8A B2A F6A 110.9(11) . . ?
F8A B2A F7A 105.6(10) . . ?
F5 B2B F6B 109.0(15) . . ?
F5 B2B F7B 113.1(14) . . ?
F6B B2B F7B 106.2(14) . . ?
F8B B2B F5 103.8(12) . . ?
F8B B2B F6B 112.1(16) . . ?
F8B B2B F7B 112.7(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.973(4) . ?
Zn1 O2 2.005(4) . ?
Zn1 N1 2.384(5) . ?
Zn1 N2 2.028(5) . ?
Zn1 N4 2.018(5) . ?
Zn2 O1 1.976(4) . ?
Zn2 O3 1.997(4) . ?
Zn2 N6 2.365(5) . ?
Zn2 N7 2.029(5) . ?
Zn2 N9 2.033(5) . ?
O1 C1 1.416(7) . ?
O2 C44 1.259(8) . ?
O3 C44 1.260(8) . ?
N1 C23 1.429(8) . ?
N1 C24 1.463(8) . ?
N1 C34 1.474(8) . ?
N2 C35 1.302(9) . ?
N2 C36 1.401(8) . ?
N3 C35 1.352(9) . ?
N3 C41 1.388(9) . ?
N3 C42 1.458(9) . ?
N4 C25 1.325(8) . ?
N4 C26 1.388(7) . ?
N5 C25 1.337(8) . ?
N5 C31 1.394(8) . ?
N5 C32 1.472(8) . ?
N6 C2 1.492(8) . ?
N6 C3 1.457(8) . ?
N6 C13 1.453(8) . ?
N7 C14 1.324(7) . ?
N7 C15 1.399(7) . ?
N8 C14 1.359(8) . ?
N8 C20 1.392(8) . ?
N8 C21 1.475(8) . ?
N9 C4 1.331(8) . ?
N9 C5 1.403(7) . ?
N10 C4 1.364(8) . ?
N10 C10 1.391(9) . ?
N10 C11 1.524(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.469(9) . ?
C1 C23 1.504(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(9) . ?
C5 C6 1.391(9) . ?
C5 C10 1.397(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.489(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(9) . ?
C15 C16 1.391(8) . ?
C15 C20 1.393(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(9) . ?
C26 C27 1.390(8) . ?
C26 C31 1.403(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(10) . ?
C36 C37 1.388(10) . ?
C36 C41 1.378(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.465(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.514(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
F1 B1 1.377(7) . ?
F2A B1 1.360(9) . ?
F2B B1 1.396(11) . ?
F3A B1 1.369(10) . ?
F3B B1 1.406(11) . ?
F4A B1 1.344(9) . ?
F4B B1 1.420(11) . ?
F5 B2A 1.358(11) . ?
F5 B2B 1.361(13) . ?
F6A B2A 1.387(12) . ?
F6B B2B 1.367(13) . ?
F8A B2A 1.370(11) . ?
F8B B2B 1.356(13) . ?
B2A F7A 1.420(12) . ?
B2B F7B 1.396(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 161.7(4) . . . . ?
Zn1 O1 C1 C23 35.9(6) . . . . ?
Zn1 O2 C44 O3 -20.7(9) . . . . ?
Zn1 O2 C44 C45 160.3(5) . . . . ?
Zn1 N1 C23 C1 35.6(6) . . . . ?
Zn1 N1 C24 C25 25.6(6) . . . . ?
Zn1 N1 C34 C35 24.3(7) . . . . ?
Zn1 N2 C35 N3 -160.5(5) . . . . ?
Zn1 N2 C35 C34 23.4(9) . . . . ?
Zn1 N2 C36 C37 -28.7(11) . . . . ?
Zn1 N2 C36 C41 155.3(5) . . . . ?
Zn1 N4 C25 N5 -178.3(4) . . . . ?
Zn1 N4 C25 C24 2.4(8) . . . . ?
Zn1 N4 C26 C27 3.7(9) . . . . ?
Zn1 N4 C26 C31 177.7(4) . . . . ?
Zn2 O1 C1 C2 -32.1(6) . . . . ?
Zn2 O1 C1 C23 -157.9(4) . . . . ?
Zn2 O3 C44 O2 12.1(9) . . . . ?
Zn2 O3 C44 C45 -168.8(4) . . . . ?
Zn2 N6 C2 C1 -40.6(6) . . . . ?
Zn2 N6 C3 C4 -18.0(7) . . . . ?
Zn2 N6 C13 C14 -12.7(6) . . . . ?
Zn2 N7 C14 N8 -177.4(4) . . . . ?
Zn2 N7 C14 C13 -1.8(8) . . . . ?
Zn2 N7 C15 C16 -2.3(10) . . . . ?
Zn2 N7 C15 C20 177.7(4) . . . . ?
Zn2 N9 C4 N10 -164.7(5) . . . . ?
Zn2 N9 C4 C3 11.4(9) . . . . ?
Zn2 N9 C5 C6 -17.1(10) . . . . ?
Zn2 N9 C5 C10 160.8(5) . . . . ?
O1 C1 C2 N6 52.0(7) . . . . ?
O1 C1 C23 N1 -49.6(7) . . . . ?
N1 C24 C25 N4 -21.4(9) . . . . ?
N1 C24 C25 N5 159.4(6) . . . . ?
N1 C34 C35 N2 -33.6(10) . . . . ?
N1 C34 C35 N3 150.7(7) . . . . ?
N2 C36 C37 C38 179.5(6) . . . . ?
N2 C36 C41 N3 3.1(7) . . . . ?
N2 C36 C41 C40 -175.8(6) . . . . ?
N4 C26 C27 C28 175.2(6) . . . . ?
N4 C26 C31 N5 -0.5(6) . . . . ?
N4 C26 C31 C30 -177.1(6) . . . . ?
N6 C3 C4 N9 6.7(10) . . . . ?
N6 C3 C4 N10 -177.7(6) . . . . ?
N6 C13 C14 N7 10.9(9) . . . . ?
N6 C13 C14 N8 -173.9(5) . . . . ?
N7 C15 C16 C17 179.2(6) . . . . ?
N7 C15 C20 N8 -1.0(6) . . . . ?
N7 C15 C20 C19 179.2(5) . . . . ?
N9 C5 C6 C7 175.7(6) . . . . ?
N9 C5 C10 N10 0.0(7) . . . . ?
N9 C5 C10 C9 -177.3(6) . . . . ?
C2 N6 C3 C4 -126.6(6) . . . . ?
C2 N6 C13 C14 94.3(6) . . . . ?
C2 C1 C23 N1 -175.6(5) . . . . ?
C3 N6 C2 C1 74.6(7) . . . . ?
C3 N6 C13 C14 -136.5(6) . . . . ?
C4 N9 C5 C6 -178.1(7) . . . . ?
C4 N9 C5 C10 -0.2(7) . . . . ?
C4 N10 C10 C5 0.2(8) . . . . ?
C4 N10 C10 C9 177.2(8) . . . . ?
C4 N10 C11 C12 94.1(9) . . . . ?
C5 N9 C4 N10 0.4(8) . . . . ?
C5 N9 C4 C3 176.5(6) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C5 C10 N10 178.1(6) . . . . ?
C6 C5 C10 C9 0.8(10) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 -1.5(11) . . . . ?
C8 C9 C10 N10 -175.6(7) . . . . ?
C8 C9 C10 C5 1.0(11) . . . . ?
C10 N10 C4 N9 -0.4(8) . . . . ?
C10 N10 C4 C3 -176.5(7) . . . . ?
C10 N10 C11 C12 -91.4(9) . . . . ?
C10 C5 C6 C7 -2.0(9) . . . . ?
C11 N10 C4 N9 175.0(7) . . . . ?
C11 N10 C4 C3 -1.1(12) . . . . ?
C11 N10 C10 C5 -175.2(7) . . . . ?
C11 N10 C10 C9 1.8(13) . . . . ?
C13 N6 C2 C1 -154.5(5) . . . . ?
C13 N6 C3 C4 105.8(6) . . . . ?
C14 N7 C15 C16 -179.8(6) . . . . ?
C14 N7 C15 C20 0.2(6) . . . . ?
C14 N8 C20 C15 1.3(6) . . . . ?
C14 N8 C20 C19 -178.8(6) . . . . ?
C14 N8 C21 C22 91.4(8) . . . . ?
C15 N7 C14 N8 0.6(6) . . . . ?
C15 N7 C14 C13 176.3(6) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C15 C20 N8 179.0(5) . . . . ?
C16 C15 C20 C19 -0.8(9) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 N8 -178.1(6) . . . . ?
C18 C19 C20 C15 1.8(9) . . . . ?
C20 N8 C14 N7 -1.2(7) . . . . ?
C20 N8 C14 C13 -176.9(6) . . . . ?
C20 N8 C21 C22 -89.6(8) . . . . ?
C20 C15 C16 C17 -0.8(8) . . . . ?
C21 N8 C14 N7 177.8(5) . . . . ?
C21 N8 C14 C13 2.2(9) . . . . ?
C21 N8 C20 C15 -177.8(5) . . . . ?
C21 N8 C20 C19 2.1(10) . . . . ?
C23 N1 C24 C25 138.1(6) . . . . ?
C23 N1 C34 C35 -87.0(7) . . . . ?
C23 C1 C2 N6 177.2(5) . . . . ?
C24 N1 C23 C1 -79.7(7) . . . . ?
C24 N1 C34 C35 140.1(6) . . . . ?
C25 N4 C26 C27 -173.2(6) . . . . ?
C25 N4 C26 C31 0.8(6) . . . . ?
C25 N5 C31 C26 0.0(7) . . . . ?
C25 N5 C31 C30 176.1(7) . . . . ?
C25 N5 C32 C33 96.0(9) . . . . ?
C26 N4 C25 N5 -0.8(7) . . . . ?
C26 N4 C25 C24 179.9(6) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C26 C31 N5 174.3(5) . . . . ?
C27 C26 C31 C30 -2.3(9) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 N5 -174.3(7) . . . . ?
C29 C30 C31 C26 1.2(9) . . . . ?
C31 N5 C25 N4 0.5(7) . . . . ?
C31 N5 C25 C24 179.8(6) . . . . ?
C31 N5 C32 C33 -85.6(9) . . . . ?
C31 C26 C27 C28 1.7(8) . . . . ?
C32 N5 C25 N4 179.1(6) . . . . ?
C32 N5 C25 C24 -1.6(11) . . . . ?
C32 N5 C31 C26 -178.6(6) . . . . ?
C32 N5 C31 C30 -2.5(12) . . . . ?
C34 N1 C23 C1 149.5(5) . . . . ?
C34 N1 C24 C25 -89.8(7) . . . . ?
C35 N2 C36 C37 172.6(7) . . . . ?
C35 N2 C36 C41 -3.4(8) . . . . ?
C35 N3 C41 C36 -1.6(8) . . . . ?
C35 N3 C41 C40 177.1(8) . . . . ?
C35 N3 C42 C43 -95.6(9) . . . . ?
C36 N2 C35 N3 2.4(8) . . . . ?
C36 N2 C35 C34 -173.6(7) . . . . ?
C36 C37 C38 C39 -0.7(10) . . . . ?
C37 C36 C41 N3 -173.3(6) . . . . ?
C37 C36 C41 C40 7.9(11) . . . . ?
C37 C38 C39 C40 3.8(11) . . . . ?
C38 C39 C40 C41 -1.1(11) . . . . ?
C39 C40 C41 N3 176.8(7) . . . . ?
C39 C40 C41 C36 -4.7(10) . . . . ?
C41 N3 C35 N2 -0.5(9) . . . . ?
C41 N3 C35 C34 175.4(7) . . . . ?
C41 N3 C42 C43 85.3(9) . . . . ?
C41 C36 C37 C38 -4.9(10) . . . . ?
C42 N3 C35 N2 -179.8(7) . . . . ?
C42 N3 C35 C34 -3.8(12) . . . . ?
C42 N3 C41 C36 177.6(7) . . . . ?
C42 N3 C41 C40 -3.7(12) . . . . ?
