#------------------------------------------------------------------------------
#$Date: 2020-05-06 03:11:22 +0300 (Wed, 06 May 2020) $
#$Revision: 251797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/82/4038273.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_4038273
loop_
_publ_author_name
'Locke, Gemma M.'
'Flanagan, Keith J.'
'Senge, Mathias O.'
_publ_section_title
;
 Towards triptycene functionalization and triptycene-linked porphyrin
 arrays.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              763
_journal_page_last               777
_journal_paper_doi               10.3762/bjoc.16.70
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C100 H90 N8 Ni Zn'
_chemical_formula_sum            'C100 H90 N8 Ni Zn'
_chemical_formula_weight         1527.87
_chemical_name_systematic
'9-((10,20-dihexyl-15-phenylporphyrinato-5-yl)ethynyl)zinc(II)-10-((10,20-dihexyl-15-phenylporphyrinato-5-yl)ethynyl) nickel(II) triptycene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.007(2)
_cell_angle_beta                 94.017(2)
_cell_angle_gamma                90.367(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5794(9)
_cell_length_b                   12.0811(10)
_cell_length_c                   31.213(3)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.55
_cell_volume                     3979.5(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         0.654
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              graphite-monochromated
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0597 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.8905. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         14446
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0695
_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)+(0.0599P)²+13.2408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11116
_reflns_number_total             14446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1860-5397-16-70-S3.cif
_cod_data_source_block           kjf275
_cod_depositor_comments
'Adding full bibliography for 4038273--4038274.cif.'
_cod_original_cell_volume        3979.4(6)
_cod_database_code               4038273
_shelx_shelxl_version_number     2014/7
_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   0.842
_shelx_estimated_absorpt_t_min   0.842
_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
 C9B-C10B = C20_1-C201_1 = C202_1-C201_1 = C11B-C10B = C12B-C11B = C202_1-
 C203_1 = C13B-C12B = C204_1-C203_1 = C205_1-C204_1 = C14B-C13B = C205_1-C206_1
 = C15B-C14B
 1.52 with sigma of 0.01
 C3_1-C4_1 = C4_1-C18B
 1.42 with sigma of 0.01
 C20_2-C201_2 = C21B-C22B = C23B-C22B = C202_2-C201_2 = C203_2-C202_2 = C23B-
 C24B = C24B-C25B = C204_2-C203_2 = C204_2-C205_2 = C26B-C25B = C206_2-C205_2 =
 C26B-C27B
 1.52 with sigma of 0.01
 C1B-C15_1 \\sim C151_1-C15_1
 with sigma of 0.02
 C31B-C15_2 \\sim C151_2-C15_2
 with sigma of 0
3. Uiso/Uaniso restraints and constraints
Uanis(C26B) \\sim Ueq, Uanis(C204_2) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C3_1) = Uanis(C18B)
Uanis(C15B) = Uanis(C206_1) = Uanis(C14B) = Uanis(C205_1) = Uanis(C204_1) =
Uanis(C13B) = Uanis(C203_1) = Uanis(C12B) = Uanis(C11B) = Uanis(C202_1) =
Uanis(C201_1) = Uanis(C10B)
Uanis(C2_1) = Uanis(C17B) = Uanis(C16B) = Uanis(C1_1) = Uanis(C9B) =
Uanis(C20_1) = Uanis(C19_1) = Uanis(C8B) = Uanis(C7B) = Uanis(C18_1)
Uanis(C1B) = Uanis(C151_1) = Uanis(C2B) = Uanis(C156_1) = Uanis(C3B) =
Uanis(C155_1) = Uanis(C4B) = Uanis(C154_1) = Uanis(C5B) = Uanis(C153_1) =
Uanis(C6B) = Uanis(C152_1)
Uanis(C30B) = Uanis(C17_2)
Uanis(C201_2) = Uanis(C22B) = Uanis(C202_2) = Uanis(C23B) = Uanis(C203_2) =
Uanis(C24B) = Uanis(C204_2) = Uanis(C25B) = Uanis(C26B) = Uanis(C206_2) =
Uanis(C27B) = Uanis(C205_2)
Uanis(C151_2) = Uanis(C31B) = Uanis(C32B) = Uanis(C156_2) = Uanis(C33B) =
Uanis(C155_2) = Uanis(C34B) = Uanis(C154_2) = Uanis(C35B) = Uanis(C153_2) =
Uanis(C36B) = Uanis(C152_2)
Uanis(C18_2) = Uanis(C29B) = Uanis(C19_2) = Uanis(C28B) = Uanis(C20_2) =
Uanis(C21B) = Uanis(C1_2) = Uanis(C20B) = Uanis(C2_2) = Uanis(C19B)
4. Others
 Sof(C18B)=Sof(H18B)=1-FVAR(1)
 Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C17)=1-FVAR(2)
 Sof(C30B)=FVAR(2)
 Fixed Sof: C2B(0.44) H2B(0.44) C1B(0.44) C6B(0.44) H6B(0.44) C5B(0.44)
 H5B(0.44) C4B(0.44) H4B(0.44) C3B(0.44) H3B(0.44) C22B(0.5) H22A(0.5)
 H22B(0.5) C24B(0.5) H24A(0.5) H24B(0.5) C27B(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5) C23B(0.5) H23A(0.5) H23B(0.5) C26B(0.5) H26A(0.5) H26B(0.5)
 C21B(0.5) H30B(0.5) C28B(0.5) C29B(0.5) H29B(0.5) C20B(0.5) C8B(0.5) C10B(0.5)
 H10A(0.5) H10B(0.5) C16B(0.5) C17B(0.5) H17B(0.5) C9B(0.5) C19B(0.5) H19B(0.5)
 C13B(0.5) H13A(0.5) H13B(0.5) C7B(0.5) H7B(0.5) C14B(0.5) H14A(0.5) H14B(0.5)
 C25B(0.5) H25A(0.5) H25B(0.5) C15B(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C32B(0.56) H32B(0.56) C33B(0.56) H33B(0.56) C34B(0.56) H34B(0.56) C35B(0.56)
 H35B(0.56) C36B(0.56) H36B(0.56) C31B(0.56) C11B(0.5) H11A(0.5) H11B(0.5)
 C12B(0.5) H12A(0.5) H12B(0.5) C1(0.5) C2(0.5) H2(0.5) H17A(0.5) H17(0.5)
 C18(0.5) H18(0.5) C19(0.5) C20(0.5) C156(0.56) H156(0.56) C151(0.56)
 C152(0.56) H152(0.56) C153(0.56) H153(0.56) C154(0.56) H154(0.56) C155(0.56)
 H155(0.56) C201(0.5) H20A(0.5) H20B(0.5) C202(0.5) H20C(0.5) H20D(0.5)
 C203(0.5) H20E(0.5) H20F(0.5) C204(0.5) H20G(0.5) H20H(0.5) C205(0.5)
 H20I(0.5) H20J(0.5) C206(0.5) H20K(0.5) H20L(0.5) H20M(0.5) C1(0.5) C2(0.5)
 H2(0.5) H3A(0.5) H3B(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) C20(0.5)
 C156(0.44) H156(0.44) C155(0.44) H155(0.44) C154(0.44) H154(0.44) C153(0.44)
 H153(0.44) C152(0.44) H152(0.44) C151(0.44) C201(0.5) H20A(0.5) H20B(0.5)
 C202(0.5) H20C(0.5) H20D(0.5) C203(0.5) H20E(0.5) H20F(0.5) C204(0.5)
 H20G(0.5) H20H(0.5) C205(0.5) H20I(0.5) H20J(0.5) C206(0.5) H20K(0.5)
 H20L(0.5) H20M(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C22B(H22A,H22B), C24B(H24A,H24B), C23B(H23A,H23B), C26B(H26A,H26B), C10B(H10A,
 H10B), C13B(H13A,H13B), C14B(H14A,H14B), C25B(H25A,H25B), C11B(H11A,H11B),
 C12B(H12A,H12B), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,
 H10H), C105(H10I,H10J), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F),
 C204(H20G,H20H), C205(H20I,H20J), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,
 H10F), C104(H10G,H10H), C105(H10I,H10J), C201(H20A,H20B), C202(H20C,H20D),
 C203(H20E,H20F), C204(H20G,H20H), C205(H20I,H20J)
5.b Aromatic/amide H refined with riding coordinates:
 C18B(H18B), C2B(H2B), C6B(H6B), C5B(H5B), C4B(H4B), C3B(H3B), C1'(H1'),
 C4'(H4'), C12'(H12'), C5'(H5'), C15'(H15'), C8'(H8'), C7'(H7'), C2'(H2'),
 C3'(H3'), C6'(H6'), C14'(H14'), C13'(H13'), C30B(H30B), C29B(H29B), C17B(H17B),
  C19B(H19B), C7B(H7B), C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B),
 C36B(H36B), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17A),
 C17(H17), C18(H18), C156(H156), C152(H152), C153(H153), C154(H154), C155(H155),
  C2(H2), C3(H3A), C3(H3B), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), C156(H156), C155(H155), C154(H154), C153(H153), C152(H152)
5.c Fitted hexagon refined as free rotating group:
 C2B(C1B,C6B,C5B,C4B,C3B), C32B(C33B,C34B,C35B,C36B,C31B), C156(C151,C152,C153,
 C154,C155), C156(C155,C154,C153,C152,C151)
5.d Idealised Me refined as rotating group:
 C27B(H27A,H27B,H27C), C15B(H15A,H15B,H15C), C106(H10K,H10L,H10M), C206(H20K,
 H20L,H20M), C106(H10K,H10L,H10M), C206(H20K,H20L,H20M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C18B C 0.538(11) 0.851(7) 0.104(4) 0.0390(13) Uani 0.47(18) 1 d D . P A 2
H18B H 0.5350 0.8523 0.1339 0.047 Uiso 0.47(18) 1 calc R . P A 2
C2B C 0.3909(9) 0.7664(9) -0.1969(2) 0.0795(13) Uani 0.44 1 d . . P B 2
H2B H 0.3171 0.7879 -0.1834 0.095 Uiso 0.44 1 calc R . P B 2
C1B C 0.4945(11) 0.7244(9) -0.17240(17) 0.0795(13) Uani 0.44 1 d DG . P B 2
C6B C 0.6025(10) 0.6929(9) -0.1921(3) 0.0795(13) Uani 0.44 1 d G . P B 2
H6B H 0.6732 0.6642 -0.1754 0.095 Uiso 0.44 1 calc R . P B 2
C5B C 0.6069(9) 0.7034(9) -0.2363(3) 0.0795(13) Uani 0.44 1 d G . P B 2
H5B H 0.6807 0.6819 -0.2498 0.095 Uiso 0.44 1 calc R . P B 2
C4B C 0.5034(10) 0.7454(9) -0.26083(17) 0.0795(13) Uani 0.44 1 d G . P B 2
H4B H 0.5064 0.7526 -0.2911 0.095 Uiso 0.44 1 calc R . P B 2
C3B C 0.3954(9) 0.7769(8) -0.2411(2) 0.0795(13) Uani 0.44 1 d G . P B 2
H3B H 0.3246 0.8056 -0.2579 0.095 Uiso 0.44 1 calc R . P B 2
C22B C -0.2046(9) 1.0467(8) 0.4888(4) 0.0606(9) Uani 0.5 1 d D . P C 2
H22A H -0.1602 1.0897 0.4673 0.073 Uiso 0.5 1 calc R . P C 2
H22B H -0.2001 1.0905 0.5157 0.073 Uiso 0.5 1 calc R . P C 2
C9A C 0.2264(4) 0.8017(3) 0.27034(12) 0.0278(8) Uani 1 1 d . . . . .
C4A C 0.2731(4) 0.8017(3) 0.22919(12) 0.0283(8) Uani 1 1 d . . . . .
C1' C 0.2029(4) 0.9004(3) 0.29043(12) 0.0332(9) Uani 1 1 d . . . . .
H1' H 0.1703 0.9006 0.3180 0.040 Uiso 1 1 calc R . . . .
C4' C 0.2985(4) 0.9010(3) 0.20934(12) 0.0329(9) Uani 1 1 d . . . . .
H4' H 0.3310 0.9015 0.1817 0.039 Uiso 1 1 calc R . . . .
C16' C 0.3354(4) 0.6261(3) 0.28582(12) 0.0276(8) Uani 1 1 d . . . . .
C10A C 0.1618(4) 0.6263(3) 0.21350(12) 0.0284(8) Uani 1 1 d . . . . .
C9' C 0.2078(4) 0.6850(3) 0.28850(12) 0.0277(8) Uani 1 1 d . . . . .
C12' C 0.4928(4) 0.5782(3) 0.23700(13) 0.0342(9) Uani 1 1 d . . . . .
H12' H 0.5226 0.5792 0.2090 0.041 Uiso 1 1 calc R . . . .
C8A C 0.1172(4) 0.6267(3) 0.25476(12) 0.0275(8) Uani 1 1 d . . . . .
C11' C 0.3798(4) 0.6265(3) 0.24454(12) 0.0274(8) Uani 1 1 d . . . . .
C5' C 0.0911(4) 0.5760(3) 0.18009(12) 0.0314(9) Uani 1 1 d . . . . .
H5' H 0.1209 0.5755 0.1521 0.038 Uiso 1 1 calc R . . . .
C15' C 0.4055(4) 0.5757(3) 0.31914(13) 0.0320(9) Uani 1 1 d . . . . .
H15' H 0.3758 0.5749 0.3472 0.038 Uiso 1 1 calc R . . . .
C10' C 0.2902(4) 0.6852(3) 0.21097(12) 0.0281(8) Uani 1 1 d . . . . .
C8' C 0.0031(4) 0.5782(3) 0.26231(13) 0.0336(9) Uani 1 1 d . . . . .
H8' H -0.0270 0.5791 0.2903 0.040 Uiso 1 1 calc R . . . .
C7' C -0.0680(4) 0.5276(4) 0.22823(14) 0.0382(10) Uani 1 1 d . . . . .
H7' H -0.1472 0.4941 0.2330 0.046 Uiso 1 1 calc R . . . .
C2' C 0.2273(5) 0.9993(4) 0.27004(13) 0.0400(10) Uani 1 1 d . . . . .
H2' H 0.2104 1.0675 0.2836 0.048 Uiso 1 1 calc R . . . .
C3' C 0.2760(5) 0.9996(4) 0.23004(13) 0.0397(10) Uani 1 1 d . . . . .
H3' H 0.2942 1.0679 0.2167 0.048 Uiso 1 1 calc R . . . .
C6' C -0.0238(4) 0.5261(4) 0.18757(14) 0.0355(9) Uani 1 1 d . . . . .
H6' H -0.0723 0.4907 0.1647 0.043 Uiso 1 1 calc R . . . .
C14' C 0.5195(4) 0.5261(4) 0.31160(14) 0.0364(10) Uani 1 1 d . . . . .
H14' H 0.5679 0.4909 0.3345 0.044 Uiso 1 1 calc R . . . .
C13' C 0.5634(4) 0.5278(4) 0.27059(14) 0.0386(10) Uani 1 1 d . . . . .
H13' H 0.6420 0.4942 0.2656 0.046 Uiso 1 1 calc R . . . .
C24B C -0.4064(11) 1.1413(9) 0.4551(3) 0.0606(9) Uani 0.5 1 d D . P C 2
H24A H -0.3951 1.1999 0.4772 0.073 Uiso 0.5 1 calc R . P C 2
H24B H -0.4985 1.1276 0.4497 0.073 Uiso 0.5 1 calc R . P C 2
C27B C -0.5601(11) 1.2650(12) 0.3771(4) 0.0606(9) Uani 0.5 1 d D . P C 2
H27A H -0.5448 1.2083 0.3557 0.091 Uiso 0.5 1 calc GR . P C 2
H27B H -0.5885 1.3332 0.3625 0.091 Uiso 0.5 1 calc GR . P C 2
H27C H -0.6256 1.2388 0.3954 0.091 Uiso 0.5 1 calc GR . P C 2
C23B C -0.3435(9) 1.0347(9) 0.4727(4) 0.0606(9) Uani 0.5 1 d D . P C 2
H23A H -0.3917 1.0071 0.4966 0.073 Uiso 0.5 1 calc R . P C 2
H23B H -0.3500 0.9779 0.4498 0.073 Uiso 0.5 1 calc R . P C 2
C26B C -0.4372(10) 1.2880(9) 0.4048(4) 0.0606(9) Uani 0.5 1 d D U P C 2
H26A H -0.4590 1.3182 0.4328 0.073 Uiso 0.5 1 calc R . P C 2
H26B H -0.3877 1.3452 0.3905 0.073 Uiso 0.5 1 calc R . P C 2
C21B C -0.1343(9) 0.9399(8) 0.4973(3) 0.0429(12) Uani 0.5 1 d D . P C 2
C30B C -0.145(3) 0.898(3) 0.6097(8) 0.045(4) Uani 0.60(5) 1 d . . P C 2
H30B H -0.1658 0.9160 0.6380 0.054 Uiso 0.5 1 calc R . P C 2
C28B C -0.1243(12) 0.9012(11) 0.5398(4) 0.0429(12) Uani 0.5 1 d . . P C 2
C29B C -0.1779(11) 0.9519(11) 0.5756(4) 0.0429(12) Uani 0.5 1 d . . P C 2
H29B H -0.2297 1.0159 0.5743 0.052 Uiso 0.5 1 calc R . P C 2
C20B C -0.0852(14) 0.8887(12) 0.4622(5) 0.0429(12) Uani 0.5 1 d . . P C 2
C8B C 0.6250(12) 0.8986(11) -0.0409(4) 0.0409(12) Uani 0.5 1 d . . P A 2
C10B C 0.7052(8) 1.0481(8) 0.0103(4) 0.0550(8) Uani 0.5 1 d D . P A 2
H10A H 0.7005 1.0920 -0.0165 0.066 Uiso 0.5 1 calc R . P A 2
H10B H 0.6614 1.0904 0.0320 0.066 Uiso 0.5 1 calc R . P A 2
C16B C 0.5853(13) 0.8877(12) 0.0367(5) 0.0409(12) Uani 0.5 1 d . . P A 2
C17B C 0.5962(12) 0.9284(13) 0.0798(5) 0.0409(12) Uani 0.5 1 d . . P A 2
H17B H 0.6357 0.9953 0.0897 0.049 Uiso 0.5 1 calc R . P A 2
C9B C 0.6350(9) 0.9395(8) 0.0019(3) 0.0409(12) Uani 0.5 1 d D . P A 2
C19B C -0.0935(12) 0.9279(13) 0.4193(5) 0.0429(12) Uani 0.5 1 d . . P C 2
H19B H -0.1305 0.9953 0.4091 0.052 Uiso 0.5 1 calc R . P C 2
C13B C 0.8500(15) 1.1760(10) 0.0857(4) 0.0550(8) Uani 0.5 1 d D . P A 2
H13A H 0.7596 1.1939 0.0791 0.066 Uiso 0.5 1 calc R . P A 2
H13B H 0.8529 1.1102 0.1047 0.066 Uiso 0.5 1 calc R . P A 2
C7B C 0.6759(11) 0.9499(11) -0.0773(4) 0.0409(12) Uani 0.5 1 d . . P A 2
H7B H 0.7223 1.0174 -0.0776 0.049 Uiso 0.5 1 calc R . P A 2
C14B C 0.9104(9) 1.2722(9) 0.1114(4) 0.0550(8) Uani 0.5 1 d D . P A 2
H14A H 0.8713 1.3413 0.0999 0.066 Uiso 0.5 1 calc R . P A 2
H14B H 0.8868 1.2646 0.1414 0.066 Uiso 0.5 1 calc R . P A 2
C25B C -0.3526(15) 1.1837(12) 0.4130(4) 0.0606(9) Uani 0.5 1 d D . P C 2
H25A H -0.3652 1.1291 0.3894 0.073 Uiso 0.5 1 calc R . P C 2
H25B H -0.2616 1.2035 0.4173 0.073 Uiso 0.5 1 calc R . P C 2
C15B C 1.0508(10) 1.2868(10) 0.1126(5) 0.0550(8) Uani 0.5 1 d D . P A 2
H15A H 1.0792 1.2769 0.0836 0.083 Uiso 0.5 1 calc GR . P A 2
H15B H 1.0915 1.2318 0.1319 0.083 Uiso 0.5 1 calc GR . P A 2
H15C H 1.0737 1.3614 0.1229 0.083 Uiso 0.5 1 calc GR . P A 2
C32B C 0.0586(7) 0.8527(5) 0.68810(10) 0.0774(13) Uani 0.56 1 d . . P D 2
H32B H 0.1024 0.9001 0.6698 0.093 Uiso 0.56 1 calc R . P D 2
C33B C 0.0626(7) 0.8737(5) 0.73196(10) 0.0774(13) Uani 0.56 1 d G . P D 2
H33B H 0.1090 0.9355 0.7437 0.093 Uiso 0.56 1 calc R . P D 2
C34B C -0.0015(7) 0.8042(5) 0.75870(8) 0.0774(13) Uani 0.56 1 d G . P D 2
H34B H 0.0012 0.8186 0.7887 0.093 Uiso 0.56 1 calc R . P D 2
C35B C -0.0694(7) 0.7138(6) 0.74159(14) 0.0774(13) Uani 0.56 1 d G . P D 2
H35B H -0.1132 0.6663 0.7599 0.093 Uiso 0.56 1 calc R . P D 2
C36B C -0.0734(7) 0.6928(6) 0.69773(15) 0.0774(13) Uani 0.56 1 d G . P D 2
H36B H -0.1198 0.6310 0.6860 0.093 Uiso 0.56 1 calc R . P D 2
C31B C -0.0093(7) 0.7622(5) 0.67098(9) 0.0774(13) Uani 0.56 1 d DG . P D 2
C11B C 0.8428(9) 1.0357(8) 0.0260(4) 0.0550(8) Uani 0.5 1 d D . P A 2
H11A H 0.8903 1.0082 0.0020 0.066 Uiso 0.5 1 calc R . P A 2
H11B H 0.8490 0.9792 0.0490 0.066 Uiso 0.5 1 calc R . P A 2
C12B C 0.9055(11) 1.1421(8) 0.0432(3) 0.0550(8) Uani 0.5 1 d D . P A 2
H12A H 0.8913 1.2020 0.0218 0.066 Uiso 0.5 1 calc R . P A 2
H12B H 0.9980 1.1309 0.0481 0.066 Uiso 0.5 1 calc R . P A 2
Ni1 Ni 0.46828(5) 0.69353(5) -0.01722(2) 0.03173(15) Uani 1 1 d . . . . .
N21_1 N 0.5205(3) 0.7833(3) 0.03463(10) 0.0356(8) Uani 1 1 d . . . . .
N22_1 N 0.3715(3) 0.5904(3) 0.01816(10) 0.0333(8) Uani 1 1 d . . . . .
N23_1 N 0.4089(3) 0.6089(3) -0.06941(10) 0.0386(9) Uani 1 1 d . . . . .
N24_1 N 0.5625(4) 0.7992(4) -0.05271(11) 0.0433(10) Uani 1 1 d . . . . .
C1_1 C 0.6143(13) 0.8613(12) 0.0377(5) 0.0409(12) Uani 0.5 1 d . . P A 1
C2_1 C 0.6278(13) 0.9037(12) 0.0818(5) 0.0409(12) Uani 0.5 1 d . . P A 1
H2_1 H 0.6880 0.9568 0.0930 0.049 Uiso 0.5 1 calc R . P A 1
C3_1 C 0.537(9) 0.852(6) 0.104(3) 0.0390(13) Uani 0.53(18) 1 d D . P A 1
H3_1 H 0.5141 0.8675 0.1320 0.047 Uiso 0.53(18) 1 calc R . P A 1
C4_1 C 0.4826(4) 0.7692(3) 0.07528(12) 0.0322(9) Uani 1 1 d D . . . .
C5_1 C 0.4039(4) 0.6839(4) 0.08807(12) 0.0315(9) Uani 1 1 d . . . . .
C6_1 C 0.3564(4) 0.5983(4) 0.06132(12) 0.0311(9) Uani 1 1 d . . . . .
C7_1 C 0.2841(4) 0.5069(4) 0.07550(13) 0.0359(10) Uani 1 1 d . . . . .
H7_1 H 0.2610 0.4941 0.1040 0.043 Uiso 1 1 calc R . . . .
C8_1 C 0.2546(4) 0.4423(4) 0.04112(13) 0.0400(10) Uani 1 1 d . . . . .
H8_1 H 0.2078 0.3749 0.0407 0.048 Uiso 1 1 calc R . . . .
C9_1 C 0.3076(4) 0.4948(4) 0.00521(13) 0.0372(10) Uani 1 1 d . . . . .
C10_1 C 0.2920(4) 0.4554(4) -0.03717(13) 0.0426(11) Uani 1 1 d . . . . .
C11_1 C 0.3400(4) 0.5122(4) -0.07162(13) 0.0408(11) Uani 1 1 d . . . . .
C12_1 C 0.3164(4) 0.4786(5) -0.11593(14) 0.0480(13) Uani 1 1 d . . . . .
H12_1 H 0.2728 0.4137 -0.1261 0.058 Uiso 1 1 calc R . . . .
C13_1 C 0.3677(5) 0.5561(5) -0.13978(14) 0.0562(15) Uani 1 1 d . . . . .
H13_1 H 0.3652 0.5574 -0.1703 0.067 Uiso 1 1 calc R . . . .
C14_1 C 0.4273(4) 0.6371(5) -0.11147(13) 0.0464(12) Uani 1 1 d . . . . .
C15_1 C 0.4972(5) 0.7281(5) -0.12445(14) 0.0541(14) Uani 1 1 d D . . . .
C16_1 C 0.5636(5) 0.8001(4) -0.09670(14) 0.0453(12) Uani 1 1 d . . . . .
C17_1 C 0.6464(5) 0.8862(5) -0.10987(16) 0.0578(14) Uani 1 1 d . . . . .
H17A_1 H 0.6749 0.8950 -0.1379 0.069 Uiso 0.5 1 calc R . P A 2
H17_1 H 0.6542 0.9125 -0.1382 0.069 Uiso 0.5 1 calc R . P A 1
C18_1 C 0.7138(11) 0.9235(11) -0.0721(4) 0.0409(12) Uani 0.5 1 d . . P A 1
H18_1 H 0.7829 0.9743 -0.0701 0.049 Uiso 0.5 1 calc R . P A 1
C19_1 C 0.6570(12) 0.8693(11) -0.0368(4) 0.0409(12) Uani 0.5 1 d . . P A 1
C20_1 C 0.6888(9) 0.9006(8) 0.0053(3) 0.0409(12) Uani 0.5 1 d D . P A 1
C51_1 C 0.3683(4) 0.6837(3) 0.13179(12) 0.0312(9) Uani 1 1 d . . . . .
C52_1 C 0.3348(4) 0.6855(3) 0.16750(12) 0.0312(9) Uani 1 1 d . . . . .
C101_1 C 0.2139(4) 0.3528(5) -0.04651(15) 0.0484(12) Uani 1 1 d . . . . .
H10A_1 H 0.2213 0.3044 -0.0209 0.058 Uiso 1 1 calc R . . . .
H10B_1 H 0.2499 0.3124 -0.0704 0.058 Uiso 1 1 calc R . . . .
C102_1 C 0.0738(5) 0.3734(5) -0.05848(15) 0.0510(13) Uani 1 1 d . . . . .
H10C_1 H 0.0659 0.4249 -0.0832 0.061 Uiso 1 1 calc R . . . .
H10D_1 H 0.0360 0.4095 -0.0340 0.061 Uiso 1 1 calc R . . . .
C103_1 C -0.0009(5) 0.2671(5) -0.07022(16) 0.0524(13) Uani 1 1 d . . . . .
H10E_1 H 0.0067 0.2159 -0.0454 0.063 Uiso 1 1 calc R . . . .
H10F_1 H -0.0916 0.2858 -0.0756 0.063 Uiso 1 1 calc R . . . .
C104_1 C 0.0430(5) 0.2075(4) -0.10956(14) 0.0439(11) Uani 1 1 d . . . . .
H10G_1 H 0.1319 0.1842 -0.1034 0.053 Uiso 1 1 calc R . . . .
H10H_1 H 0.0412 0.2604 -0.1338 0.053 Uiso 1 1 calc R . . . .
C105_1 C -0.0367(5) 0.1060(5) -0.12332(17) 0.0562(14) Uani 1 1 d . . . . .
H10I_1 H -0.0322 0.0514 -0.0996 0.067 Uiso 1 1 calc R . . . .
H10J_1 H -0.1263 0.1284 -0.1286 0.067 Uiso 1 1 calc R . . . .
C106_1 C 0.0071(6) 0.0515(5) -0.1637(2) 0.0690(17) Uani 1 1 d . . . . .
H10K_1 H 0.0006 0.1045 -0.1875 0.104 Uiso 1 1 calc GR . . . .
H10L_1 H -0.0466 -0.0132 -0.1710 0.104 Uiso 1 1 calc GR . . . .
H10M_1 H 0.0953 0.0280 -0.1585 0.104 Uiso 1 1 calc GR . . . .
C156_1 C 0.4312(8) 0.8573(6) -0.18647(18) 0.0795(13) Uani 0.56 1 d . . P B 1
H156_1 H 0.3890 0.9015 -0.1668 0.095 Uiso 0.56 1 calc R . P B 1
C151_1 C 0.5028(9) 0.7672(7) -0.17168(14) 0.0795(13) Uani 0.56 1 d DG . P B 1
C152_1 C 0.5645(8) 0.7024(6) -0.2004(2) 0.0795(13) Uani 0.56 1 d G . P B 1
H152_1 H 0.6134 0.6409 -0.1903 0.095 Uiso 0.56 1 calc R . P B 1
C153_1 C 0.5545(8) 0.7277(7) -0.24398(19) 0.0795(13) Uani 0.56 1 d G . P B 1
H153_1 H 0.5967 0.6834 -0.2636 0.095 Uiso 0.56 1 calc R . P B 1
C154_1 C 0.4829(8) 0.8177(6) -0.25877(14) 0.0795(13) Uani 0.56 1 d G . P B 1
H154_1 H 0.4762 0.8350 -0.2885 0.095 Uiso 0.56 1 calc R . P B 1
C155_1 C 0.4213(8) 0.8825(6) -0.23002(19) 0.0795(13) Uani 0.56 1 d G . P B 1
H155_1 H 0.3723 0.9441 -0.2401 0.095 Uiso 0.56 1 calc R . P B 1
C201_1 C 0.7948(9) 0.9836(7) 0.0166(4) 0.0550(8) Uani 0.5 1 d D . P A 1
H20A_1 H 0.8635 0.9721 -0.0029 0.066 Uiso 0.5 1 calc R . P A 1
H20B_1 H 0.8300 0.9691 0.0463 0.066 Uiso 0.5 1 calc R . P A 1
C202_1 C 0.7520(10) 1.1043(7) 0.0133(4) 0.0550(8) Uani 0.5 1 d D . P A 1
H20C_1 H 0.6713 1.1119 0.0273 0.066 Uiso 0.5 1 calc R . P A 1
H20D_1 H 0.7357 1.1238 -0.0174 0.066 Uiso 0.5 1 calc R . P A 1
C203_1 C 0.8493(10) 1.1859(8) 0.0342(3) 0.0550(8) Uani 0.5 1 d D . P A 1
H20E_1 H 0.9341 1.1643 0.0257 0.066 Uiso 0.5 1 calc R . P A 1
H20F_1 H 0.8310 1.2601 0.0219 0.066 Uiso 0.5 1 calc R . P A 1
C204_1 C 0.8565(16) 1.1963(10) 0.0820(3) 0.0550(8) Uani 0.5 1 d D . P A 1
H20G_1 H 0.8936 1.1278 0.0949 0.066 Uiso 0.5 1 calc R . P A 1
H20H_1 H 0.7697 1.2035 0.0916 0.066 Uiso 0.5 1 calc R . P A 1
C205_1 C 0.9354(9) 1.2949(9) 0.0984(4) 0.0550(8) Uani 0.5 1 d D . P A 1
H20I_1 H 0.8895 1.3357 0.1199 0.066 Uiso 0.5 1 calc R . P A 1
H20J_1 H 0.9492 1.3458 0.0743 0.066 Uiso 0.5 1 calc R . P A 1
C206_1 C 1.0634(11) 1.2563(10) 0.1188(5) 0.0550(8) Uani 0.5 1 d D . P A 1
H20K_1 H 1.0499 1.1954 0.1387 0.083 Uiso 0.5 1 calc GR . P A 1
H20L_1 H 1.1058 1.3180 0.1344 0.083 Uiso 0.5 1 calc GR . P A 1
H20M_1 H 1.1163 1.2309 0.0962 0.083 Uiso 0.5 1 calc GR . P A 1
Zn1_1 Zn 0.03076(5) 0.69312(5) 0.51691(2) 0.04097(16) Uani 1 1 d . . . . .
N21_2 N -0.0202(3) 0.7828(3) 0.46486(10) 0.0390(9) Uani 1 1 d . . . . .
N22_2 N 0.1284(3) 0.5900(3) 0.48152(10) 0.0350(8) Uani 1 1 d . . . . .
N23_2 N 0.0904(3) 0.6096(4) 0.56958(10) 0.0400(9) Uani 1 1 d . . . . .
N24_2 N -0.0638(4) 0.7994(4) 0.55232(11) 0.0466(10) Uani 1 1 d . . . . .
C1_2 C -0.1114(14) 0.8603(12) 0.4619(5) 0.0429(12) Uani 0.5 1 d . . P C 1
C2_2 C -0.1261(12) 0.9028(13) 0.4180(5) 0.0429(12) Uani 0.5 1 d . . P C 1
H2_2 H -0.1851 0.9567 0.4072 0.052 Uiso 0.5 1 calc R . P C 1
C3_2 C -0.0378(4) 0.8497(4) 0.39555(13) 0.0414(11) Uani 1 1 d . . . . .
H3A_2 H -0.0171 0.8644 0.3670 0.050 Uiso 0.5 1 calc R . P C 1
H3B_2 H -0.0355 0.8497 0.3652 0.050 Uiso 0.5 1 calc R . P C 2
C4_2 C 0.0169(4) 0.7675(4) 0.42408(12) 0.0336(9) Uani 1 1 d . . . . .
C5_2 C 0.0944(4) 0.6825(4) 0.41129(12) 0.0321(9) Uani 1 1 d . . . . .
C6_2 C 0.1426(4) 0.5976(4) 0.43832(12) 0.0314(9) Uani 1 1 d . . . . .
C7_2 C 0.2153(4) 0.5069(4) 0.42435(13) 0.0369(10) Uani 1 1 d . . . . .
H7_2 H 0.2381 0.4937 0.3959 0.044 Uiso 1 1 calc R . . . .
C8_2 C 0.2456(4) 0.4435(4) 0.45889(14) 0.0405(10) Uani 1 1 d . . . . .
H8_2 H 0.2932 0.3770 0.4595 0.049 Uiso 1 1 calc R . . . .
C9_2 C 0.1923(4) 0.4956(4) 0.49480(13) 0.0384(10) Uani 1 1 d . . . . .
C10_2 C 0.2087(4) 0.4571(4) 0.53733(13) 0.0440(12) Uani 1 1 d . . . . .
C11_2 C 0.1605(4) 0.5144(5) 0.57192(13) 0.0428(12) Uani 1 1 d . . . . .
C12_2 C 0.1843(4) 0.4812(5) 0.61624(14) 0.0494(13) Uani 1 1 d . . . . .
H12_2 H 0.2290 0.4174 0.6265 0.059 Uiso 1 1 calc R . . . .
C13_2 C 0.1309(5) 0.5577(5) 0.63997(14) 0.0560(15) Uani 1 1 d . . . . .
H13_2 H 0.1327 0.5591 0.6704 0.067 Uiso 1 1 calc R . . . .
C14_2 C 0.0702(4) 0.6377(5) 0.61136(13) 0.0479(13) Uani 1 1 d . . . . .
C15_2 C -0.0009(5) 0.7275(4) 0.62428(14) 0.0564(15) Uani 1 1 d D . . . .
C16_2 C -0.0670(5) 0.7987(5) 0.59640(14) 0.0482(13) Uani 1 1 d . . . . .
C17_2 C -0.156(4) 0.863(3) 0.6086(13) 0.045(4) Uani 0.40(5) 1 d . . P C 1
H17_2 H -0.1791 0.8714 0.6373 0.054 Uiso 0.5 1 calc R . P C 1
C18_2 C -0.2127(11) 0.9201(11) 0.5725(4) 0.0429(12) Uani 0.5 1 d . . P C 1
H18_2 H -0.2733 0.9778 0.5718 0.052 Uiso 0.5 1 calc R . P C 1
C19_2 C -0.1553(12) 0.8678(11) 0.5369(4) 0.0429(12) Uani 0.5 1 d . . P C 1
C20_2 C -0.1866(9) 0.8978(9) 0.4944(3) 0.0429(12) Uani 0.5 1 d D . P C 1
C51_2 C 0.1292(4) 0.6826(4) 0.36761(12) 0.0311(9) Uani 1 1 d . . . . .
C52_2 C 0.1630(4) 0.6844(3) 0.33187(12) 0.0310(9) Uani 1 1 d . . . . .
C101_2 C 0.2865(4) 0.3559(5) 0.54671(14) 0.0484(13) Uani 1 1 d . . . . .
H10A_2 H 0.2786 0.3071 0.5212 0.058 Uiso 1 1 calc R . . . .
H10B_2 H 0.2507 0.3155 0.5707 0.058 Uiso 1 1 calc R . . . .
C102_2 C 0.4268(4) 0.3773(5) 0.55844(15) 0.0536(14) Uani 1 1 d . . . . .
H10C_2 H 0.4354 0.4286 0.5832 0.064 Uiso 1 1 calc R . . . .
H10D_2 H 0.4644 0.4141 0.5340 0.064 Uiso 1 1 calc R . . . .
C103_2 C 0.5012(5) 0.2711(5) 0.56982(17) 0.0570(14) Uani 1 1 d . . . . .
H10E_2 H 0.4930 0.2205 0.5448 0.068 Uiso 1 1 calc R . . . .
H10F_2 H 0.5920 0.2906 0.5750 0.068 Uiso 1 1 calc R . . . .
C104_2 C 0.4587(5) 0.2104(4) 0.60872(15) 0.0468(12) Uani 1 1 d . . . . .
H10G_2 H 0.3698 0.1860 0.6025 0.056 Uiso 1 1 calc R . . . .
H10H_2 H 0.4601 0.2631 0.6330 0.056 Uiso 1 1 calc R . . . .
C105_2 C 0.5381(5) 0.1091(5) 0.6229(2) 0.0687(18) Uani 1 1 d . . . . .
H10I_2 H 0.5342 0.0545 0.5992 0.082 Uiso 1 1 calc R . . . .
H10J_2 H 0.6276 0.1324 0.6284 0.082 Uiso 1 1 calc R . . . .
C106_2 C 0.4938(6) 0.0537(5) 0.6630(2) 0.082(2) Uani 1 1 d . . . . .
H10K_2 H 0.4057 0.0289 0.6575 0.123 Uiso 1 1 calc GR . . . .
H10L_2 H 0.4995 0.1066 0.6868 0.123 Uiso 1 1 calc GR . . . .
H10M_2 H 0.5476 -0.0103 0.6703 0.123 Uiso 1 1 calc GR . . . .
C156_2 C 0.0887(8) 0.7702(8) 0.69942(10) 0.0774(13) Uani 0.44 1 d . . P D 1
H156_2 H 0.1631 0.7975 0.6876 0.093 Uiso 0.44 1 calc R . P D 1
C155_2 C 0.0754(8) 0.7793(8) 0.74326(10) 0.0774(13) Uani 0.44 1 d G . P D 1
H155_2 H 0.1406 0.8129 0.7614 0.093 Uiso 0.44 1 calc R . P D 1
C154_2 C -0.0335(8) 0.7393(7) 0.76060(10) 0.0774(13) Uani 0.44 1 d G . P D 1
H154_2 H -0.0426 0.7455 0.7906 0.093 Uiso 0.44 1 calc R . P D 1
C153_2 C -0.1289(8) 0.6901(9) 0.73409(15) 0.0774(13) Uani 0.44 1 d G . P D 1
H153_2 H -0.2033 0.6627 0.7459 0.093 Uiso 0.44 1 calc R . P D 1
C152_2 C -0.1155(8) 0.6810(9) 0.69024(15) 0.0774(13) Uani 0.44 1 d G . P D 1
H152_2 H -0.1807 0.6474 0.6721 0.093 Uiso 0.44 1 calc R . P D 1
C151_2 C -0.0067(8) 0.7210(7) 0.67291(8) 0.0774(13) Uani 0.44 1 d DG . P D 1
C201_2 C -0.2935(10) 0.9794(7) 0.4832(4) 0.0606(9) Uani 0.5 1 d D . P C 1
H20A_2 H -0.3292 0.9658 0.4535 0.073 Uiso 0.5 1 calc R . P C 1
H20B_2 H -0.3621 0.9681 0.5028 0.073 Uiso 0.5 1 calc R . P C 1
C202_2 C -0.2448(10) 1.0971(7) 0.4871(4) 0.0606(9) Uani 0.5 1 d D . P C 1
H20C_2 H -0.1683 1.1052 0.4709 0.073 Uiso 0.5 1 calc R . P C 1
H20D_2 H -0.2208 1.1140 0.5176 0.073 Uiso 0.5 1 calc R . P C 1
C203_2 C -0.3465(11) 1.1793(9) 0.4697(3) 0.0606(9) Uani 0.5 1 d D . P C 1
H20E_2 H -0.4290 1.1560 0.4800 0.073 Uiso 0.5 1 calc R . P C 1
H20F_2 H -0.3257 1.2530 0.4822 0.073 Uiso 0.5 1 calc R . P C 1
C204_2 C -0.3620(16) 1.1910(12) 0.4213(3) 0.0606(9) Uani 0.5 1 d D U P C 1
H20G_2 H -0.4133 1.1250 0.4125 0.073 Uiso 0.5 1 calc R . P C 1
H20H_2 H -0.2759 1.1750 0.4125 0.073 Uiso 0.5 1 calc R . P C 1
C205_2 C -0.4098(10) 1.2786(10) 0.3887(4) 0.0606(9) Uani 0.5 1 d D . P C 1
H20I_2 H -0.3726 1.3519 0.3963 0.073 Uiso 0.5 1 calc R . P C 1
H20J_2 H -0.3868 1.2586 0.3595 0.073 Uiso 0.5 1 calc R . P C 1
C206_2 C -0.5501(10) 1.2806(12) 0.3906(4) 0.0606(9) Uani 0.5 1 d D . P C 1
H20K_2 H -0.5721 1.2627 0.4197 0.091 Uiso 0.5 1 calc GR . P C 1
H20L_2 H -0.5889 1.2260 0.3704 0.091 Uiso 0.5 1 calc GR . P C 1
H20M_2 H -0.5816 1.3545 0.3827 0.091 Uiso 0.5 1 calc GR . P C 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'
Ni Ni 0.3393 1.1124 '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
C17B C18B H18B 125.7 . . ?
C17B C18B C4_1 109(8) . . ?
C4_1 C18B H18B 125.7 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C1B C15_1 119.9(7) . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C15_1 119.5(7) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
H22A C22B H22B 107.4 . . ?
C23B C22B H22A 108.4 . . ?
C23B C22B H22B 108.4 . . ?
C21B C22B H22A 108.4 . . ?
C21B C22B H22B 108.4 . . ?
C21B C22B C23B 115.6(9) . . ?
C4A C9A C9' 113.3(3) . . ?
C1' C9A C4A 120.2(4) . . ?
C1' C9A C9' 126.5(3) . . ?
C9A C4A C10' 113.5(3) . . ?
C4' C4A C9A 119.8(4) . . ?
C4' C4A C10' 126.7(3) . . ?
C9A C1' H1' 120.3 . . ?
C9A C1' C2' 119.4(4) . . ?
C2' C1' H1' 120.3 . . ?
C4A C4' H4' 120.3 . . ?
C4A C4' C3' 119.4(4) . . ?
C3' C4' H4' 120.3 . . ?
C11' C16' C9' 113.7(3) . . ?
C15' C16' C9' 126.6(3) . . ?
C15' C16' C11' 119.7(4) . . ?
C8A C10A C10' 113.6(3) . . ?
C5' C10A C8A 119.8(4) . . ?
C5' C10A C10' 126.6(3) . . ?
C9A C9' C8A 104.7(3) . . ?
C16' C9' C9A 105.9(3) . . ?
C16' C9' C8A 104.9(3) . . ?
C52_2 C9' C9A 113.7(3) . . ?
C52_2 C9' C16' 113.0(3) . . ?
C52_2 C9' C8A 113.8(3) . . ?
C11' C12' H12' 120.3 . . ?
C11' C12' C13' 119.5(4) . . ?
C13' C12' H12' 120.3 . . ?
C10A C8A C9' 113.3(3) . . ?
C8' C8A C10A 120.8(4) . . ?
C8' C8A C9' 125.8(3) . . ?
C16' C11' C10' 113.3(3) . . ?
C12' C11' C16' 120.7(4) . . ?
C12' C11' C10' 125.9(3) . . ?
C10A C5' H5' 120.2 . . ?
C10A C5' C6' 119.7(4) . . ?
C6' C5' H5' 120.2 . . ?
C16' C15' H15' 120.1 . . ?
C16' C15' C14' 119.7(4) . . ?
C14' C15' H15' 120.1 . . ?
C4A C10' C10A 105.8(3) . . ?
C4A C10' C11' 104.9(3) . . ?
C10A C10' C11' 104.9(3) . . ?
C52_1 C10' C4A 113.3(3) . . ?
C52_1 C10' C10A 113.0(3) . . ?
C52_1 C10' C11' 114.1(3) . . ?
C8A C8' H8' 120.5 . . ?
C8A C8' C7' 119.0(4) . . ?
C7' C8' H8' 120.5 . . ?
C8' C7' H7' 119.8 . . ?
C6' C7' C8' 120.4(4) . . ?
C6' C7' H7' 119.8 . . ?
C1' C2' H2' 119.7 . . ?
C3' C2' C1' 120.5(4) . . ?
C3' C2' H2' 119.7 . . ?
C4' C3' H3' 119.7 . . ?
C2' C3' C4' 120.5(4) . . ?
C2' C3' H3' 119.7 . . ?
C5' C6' H6' 119.9 . . ?
C7' C6' C5' 120.3(4) . . ?
C7' C6' H6' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
C15' C14' C13' 120.1(4) . . ?
C13' C14' H14' 119.9 . . ?
C12' C13' C14' 120.2(4) . . ?
C12' C13' H13' 119.9 . . ?
C14' C13' H13' 119.9 . . ?
H24A C24B H24B 107.7 . . ?
C23B C24B H24A 108.8 . . ?
C23B C24B H24B 108.8 . . ?
C23B C24B C25B 113.8(9) . . ?
C25B C24B H24A 108.8 . . ?
C25B C24B H24B 108.8 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
C22B C23B C24B 115.2(9) . . ?
C22B C23B H23A 108.5 . . ?
C22B C23B H23B 108.5 . . ?
C24B C23B H23A 108.5 . . ?
C24B C23B H23B 108.5 . . ?
H23A C23B H23B 107.5 . . ?
C27B C26B H26A 108.8 . . ?
C27B C26B H26B 108.8 . . ?
C27B C26B C25B 113.8(11) . . ?
H26A C26B H26B 107.7 . . ?
C25B C26B H26A 108.8 . . ?
C25B C26B H26B 108.8 . . ?
C28B C21B C22B 117.2(9) . . ?
C20B C21B C22B 116.9(10) . . ?
C20B C21B C28B 126.0(11) . . ?
C29B C30B H30B 126.4 . . ?
C29B C30B C16_2 107.3(17) . . ?
C16_2 C30B H30B 126.4 . . ?
C21B C28B C29B 126.0(11) . . ?
C21B C28B N24_2 123.3(9) . . ?
C29B C28B N24_2 110.6(9) . . ?
C30B C29B C28B 109.5(16) . . ?
C30B C29B H29B 125.3 . . ?
C28B C29B H29B 125.3 . . ?
C21B C20B C19B 126.4(12) . . ?
C21B C20B N21_2 123.3(12) . . ?
C19B C20B N21_2 110.3(10) . . ?
C9B C8B C7B 126.1(10) . . ?
N24_1 C8B C9B 123.1(9) . . ?
N24_1 C8B C7B 110.8(9) . . ?
H10A C10B H10B 107.6 . . ?
C9B C10B H10A 108.6 . . ?
C9B C10B H10B 108.6 . . ?
C11B C10B H10A 108.6 . . ?
C11B C10B H10B 108.6 . . ?
C11B C10B C9B 114.5(8) . . ?
C17B C16B N21_1 110.6(9) . . ?
C9B C16B C17B 125.0(11) . . ?
C9B C16B N21_1 124.4(11) . . ?
C18B C17B C16B 106(2) . . ?
C18B C17B H17B 127.2 . . ?
C16B C17B H17B 127.2 . . ?
C8B C9B C10B 117.8(9) . . ?
C16B C9B C8B 125.0(11) . . ?
C16B C9B C10B 117.2(10) . . ?
C20B C19B H19B 126.9 . . ?
C3_2 C19B C20B 106.3(11) . . ?
C3_2 C19B H19B 126.9 . . ?
H13A C13B H13B 107.0 . . ?
C14B C13B H13A 107.6 . . ?
C14B C13B H13B 107.6 . . ?
C14B C13B C12B 119.0(10) . . ?
C12B C13B H13A 107.6 . . ?
C12B C13B H13B 107.6 . . ?
C8B C7B H7B 126.7 . . ?
C17_1 C7B C8B 106.6(10) . . ?
C17_1 C7B H7B 126.7 . . ?
C13B C14B H14A 107.7 . . ?
C13B C14B H14B 107.7 . . ?
H14A C14B H14B 107.1 . . ?
C15B C14B C13B 118.5(11) . . ?
C15B C14B H14A 107.7 . . ?
C15B C14B H14B 107.7 . . ?
C24B C25B C26B 99.4(9) . . ?
C24B C25B H25A 111.9 . . ?
C24B C25B H25B 111.9 . . ?
C26B C25B H25A 111.9 . . ?
C26B C25B H25B 111.9 . . ?
H25A C25B H25B 109.6 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C33B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B C35B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C32B C31B C15_2 121.3(4) . . ?
C36B C31B C32B 120.0 . . ?
C36B C31B C15_2 118.2(4) . . ?
C10B C11B H11A 108.7 . . ?
C10B C11B H11B 108.7 . . ?
C10B C11B C12B 114.3(8) . . ?
H11A C11B H11B 107.6 . . ?
C12B C11B H11A 108.7 . . ?
C12B C11B H11B 108.7 . . ?
C13B C12B H12A 109.6 . . ?
C13B C12B H12B 109.6 . . ?
C11B C12B C13B 110.2(8) . . ?
C11B C12B H12A 109.6 . . ?
C11B C12B H12B 109.6 . . ?
H12A C12B H12B 108.1 . . ?
N21_1 Ni1 N24_1 89.13(15) . . ?
N22_1 Ni1 N21_1 90.64(14) . . ?
N22_1 Ni1 N24_1 178.86(15) . . ?
N23_1 Ni1 N21_1 177.17(14) . . ?
N23_1 Ni1 N22_1 89.46(15) . . ?
N23_1 Ni1 N24_1 90.72(16) . . ?
C16B N21_1 Ni1 128.2(6) . . ?
C1_1 N21_1 Ni1 126.1(7) . . ?
C1_1 N21_1 C4_1 106.1(7) . . ?
C4_1 N21_1 C16B 103.7(7) . . ?
C4_1 N21_1 Ni1 127.2(3) . . ?
C6_1 N22_1 Ni1 127.0(3) . . ?
C6_1 N22_1 C9_1 104.9(3) . . ?
C9_1 N22_1 Ni1 128.1(3) . . ?
C11_1 N23_1 Ni1 127.8(3) . . ?
C11_1 N23_1 C14_1 105.7(4) . . ?
C14_1 N23_1 Ni1 126.6(4) . . ?
C8B N24_1 Ni1 129.8(6) . . ?
C16_1 N24_1 C8B 102.6(6) . . ?
C16_1 N24_1 Ni1 126.8(4) . . ?
C19_1 N24_1 Ni1 124.7(5) . . ?
C19_1 N24_1 C16_1 107.4(6) . . ?
N21_1 C1_1 C2_1 109.2(10) . . ?
N21_1 C1_1 C20_1 128.3(12) . . ?
C20_1 C1_1 C2_1 122.4(11) . . ?
C1_1 C2_1 H2_1 126.7 . . ?
C3_1 C2_1 C1_1 107(2) . . ?
C3_1 C2_1 H2_1 126.7 . . ?
C2_1 C3_1 H3_1 127.2 . . ?
C2_1 C3_1 C4_1 106(7) . . ?
C4_1 C3_1 H3_1 127.2 . . ?
N21_1 C4_1 C18B 111(6) . . ?
N21_1 C4_1 C3_1 111(5) . . ?
N21_1 C4_1 C5_1 125.1(4) . . ?
C5_1 C4_1 C18B 124(6) . . ?
C5_1 C4_1 C3_1 124(5) . . ?
C4_1 C5_1 C6_1 124.6(4) . . ?
C4_1 C5_1 C51_1 118.2(4) . . ?
C6_1 C5_1 C51_1 117.3(4) . . ?
N22_1 C6_1 C5_1 125.2(4) . . ?
N22_1 C6_1 C7_1 110.6(4) . . ?
C5_1 C6_1 C7_1 124.1(4) . . ?
C6_1 C7_1 H7_1 126.3 . . ?
C8_1 C7_1 C6_1 107.3(4) . . ?
C8_1 C7_1 H7_1 126.3 . . ?
C7_1 C8_1 H8_1 126.6 . . ?
C7_1 C8_1 C9_1 106.7(4) . . ?
C9_1 C8_1 H8_1 126.6 . . ?
N22_1 C9_1 C8_1 110.4(4) . . ?
N22_1 C9_1 C10_1 125.5(4) . . ?
C10_1 C9_1 C8_1 124.1(4) . . ?
C9_1 C10_1 C101_1 119.2(4) . . ?
C11_1 C10_1 C9_1 122.3(5) . . ?
C11_1 C10_1 C101_1 118.4(4) . . ?
N23_1 C11_1 C10_1 126.6(4) . . ?
N23_1 C11_1 C12_1 109.9(4) . . ?
C10_1 C11_1 C12_1 123.4(5) . . ?
C11_1 C12_1 H12_1 126.6 . . ?
C13_1 C12_1 C11_1 106.8(5) . . ?
C13_1 C12_1 H12_1 126.6 . . ?
C12_1 C13_1 H13_1 125.9 . . ?
C12_1 C13_1 C14_1 108.1(4) . . ?
C14_1 C13_1 H13_1 125.9 . . ?
N23_1 C14_1 C13_1 109.5(5) . . ?
N23_1 C14_1 C15_1 125.5(4) . . ?
C15_1 C14_1 C13_1 125.0(4) . . ?
C14_1 C15_1 C1B 107.1(6) . . ?
C14_1 C15_1 C151_1 124.8(5) . . ?
C16_1 C15_1 C1B 128.3(6) . . ?
C16_1 C15_1 C14_1 124.4(4) . . ?
C16_1 C15_1 C151_1 110.7(5) . . ?
N24_1 C16_1 C15_1 125.6(5) . . ?
N24_1 C16_1 C17_1 109.9(5) . . ?
C15_1 C16_1 C17_1 124.5(4) . . ?
C7B C17_1 C16_1 108.8(7) . . ?
C7B C17_1 H17A_1 125.6 . . ?
C16_1 C17_1 H17A_1 125.6 . . ?
C16_1 C17_1 H17_1 127.1 . . ?
C18_1 C17_1 C16_1 105.8(6) . . ?
C18_1 C17_1 H17_1 127.1 . . ?
C17_1 C18_1 H18_1 126.8 . . ?
C17_1 C18_1 C19_1 106.4(9) . . ?
C19_1 C18_1 H18_1 126.8 . . ?
N24_1 C19_1 C18_1 109.4(9) . . ?
N24_1 C19_1 C20_1 129.1(10) . . ?
C20_1 C19_1 C18_1 120.9(10) . . ?
C1_1 C20_1 C201_1 119.5(10) . . ?
C19_1 C20_1 C1_1 118.8(11) . . ?
C19_1 C20_1 C201_1 121.5(9) . . ?
C52_1 C51_1 C5_1 177.6(5) . . ?
C51_1 C52_1 C10' 178.1(4) . . ?
C10_1 C101_1 H10A_1 108.6 . . ?
C10_1 C101_1 H10B_1 108.6 . . ?
C10_1 C101_1 C102_1 114.9(4) . . ?
H10A_1 C101_1 H10B_1 107.5 . . ?
C102_1 C101_1 H10A_1 108.6 . . ?
C102_1 C101_1 H10B_1 108.6 . . ?
C101_1 C102_1 H10C_1 108.9 . . ?
C101_1 C102_1 H10D_1 108.9 . . ?
C101_1 C102_1 C103_1 113.2(4) . . ?
H10C_1 C102_1 H10D_1 107.8 . . ?
C103_1 C102_1 H10C_1 108.9 . . ?
C103_1 C102_1 H10D_1 108.9 . . ?
C102_1 C103_1 H10E_1 108.8 . . ?
C102_1 C103_1 H10F_1 108.8 . . ?
H10E_1 C103_1 H10F_1 107.7 . . ?
C104_1 C103_1 C102_1 114.0(4) . . ?
C104_1 C103_1 H10E_1 108.8 . . ?
C104_1 C103_1 H10F_1 108.8 . . ?
C103_1 C104_1 H10G_1 108.7 . . ?
C103_1 C104_1 H10H_1 108.7 . . ?
C103_1 C104_1 C105_1 114.3(4) . . ?
H10G_1 C104_1 H10H_1 107.6 . . ?
C105_1 C104_1 H10G_1 108.7 . . ?
C105_1 C104_1 H10H_1 108.7 . . ?
C104_1 C105_1 H10I_1 109.0 . . ?
C104_1 C105_1 H10J_1 109.0 . . ?
H10I_1 C105_1 H10J_1 107.8 . . ?
C106_1 C105_1 C104_1 112.7(4) . . ?
C106_1 C105_1 H10I_1 109.0 . . ?
C106_1 C105_1 H10J_1 109.0 . . ?
C105_1 C106_1 H10K_1 109.5 . . ?
C105_1 C106_1 H10L_1 109.5 . . ?
C105_1 C106_1 H10M_1 109.5 . . ?
H10K_1 C106_1 H10L_1 109.5 . . ?
H10K_1 C106_1 H10M_1 109.5 . . ?
H10L_1 C106_1 H10M_1 109.5 . . ?
C151_1 C156_1 H156_1 120.0 . . ?
C151_1 C156_1 C155_1 120.0 . . ?
C155_1 C156_1 H156_1 120.0 . . ?
C156_1 C151_1 C15_1 119.9(5) . . ?
C152_1 C151_1 C15_1 119.4(5) . . ?
C152_1 C151_1 C156_1 120.0 . . ?
C151_1 C152_1 H152_1 120.0 . . ?
C151_1 C152_1 C153_1 120.0 . . ?
C153_1 C152_1 H152_1 120.0 . . ?
C152_1 C153_1 H153_1 120.0 . . ?
C154_1 C153_1 C152_1 120.0 . . ?
C154_1 C153_1 H153_1 120.0 . . ?
C153_1 C154_1 H154_1 120.0 . . ?
C155_1 C154_1 C153_1 120.0 . . ?
C155_1 C154_1 H154_1 120.0 . . ?
C156_1 C155_1 H155_1 120.0 . . ?
C154_1 C155_1 C156_1 120.0 . . ?
C154_1 C155_1 H155_1 120.0 . . ?
C20_1 C201_1 H20A_1 108.9 . . ?
C20_1 C201_1 H20B_1 108.9 . . ?
C20_1 C201_1 C202_1 113.5(8) . . ?
H20A_1 C201_1 H20B_1 107.7 . . ?
C202_1 C201_1 H20A_1 108.9 . . ?
C202_1 C201_1 H20B_1 108.9 . . ?
C201_1 C202_1 H20C_1 108.9 . . ?
C201_1 C202_1 H20D_1 108.9 . . ?
C201_1 C202_1 C203_1 113.3(8) . . ?
H20C_1 C202_1 H20D_1 107.7 . . ?
C203_1 C202_1 H20C_1 108.9 . . ?
C203_1 C202_1 H20D_1 108.9 . . ?
C202_1 C203_1 H20E_1 107.9 . . ?
C202_1 C203_1 H20F_1 107.9 . . ?
H20E_1 C203_1 H20F_1 107.2 . . ?
C204_1 C203_1 C202_1 117.6(9) . . ?
C204_1 C203_1 H20E_1 107.9 . . ?
C204_1 C203_1 H20F_1 107.9 . . ?
C203_1 C204_1 H20G_1 109.0 . . ?
C203_1 C204_1 H20H_1 109.0 . . ?
C203_1 C204_1 C205_1 112.9(9) . . ?
H20G_1 C204_1 H20H_1 107.8 . . ?
C205_1 C204_1 H20G_1 109.0 . . ?
C205_1 C204_1 H20H_1 109.0 . . ?
C204_1 C205_1 H20I_1 109.6 . . ?
C204_1 C205_1 H20J_1 109.6 . . ?
C204_1 C205_1 C206_1 110.3(10) . . ?
H20I_1 C205_1 H20J_1 108.1 . . ?
C206_1 C205_1 H20I_1 109.6 . . ?
C206_1 C205_1 H20J_1 109.6 . . ?
C205_1 C206_1 H20K_1 109.5 . . ?
C205_1 C206_1 H20L_1 109.5 . . ?
C205_1 C206_1 H20M_1 109.5 . . ?
H20K_1 C206_1 H20L_1 109.5 . . ?
H20K_1 C206_1 H20M_1 109.5 . . ?
H20L_1 C206_1 H20M_1 109.5 . . ?
N21_2 Zn1_1 N22_2 90.68(14) . . ?
N21_2 Zn1_1 N24_2 88.95(16) . . ?
N22_2 Zn1_1 N24_2 178.59(15) . . ?
N23_2 Zn1_1 N21_2 176.61(15) . . ?
N23_2 Zn1_1 N22_2 89.50(15) . . ?
N23_2 Zn1_1 N24_2 90.79(16) . . ?
C20B N21_2 Zn1_1 128.7(6) . . ?
C1_2 N21_2 Zn1_1 126.0(7) . . ?
C1_2 N21_2 C4_2 106.4(7) . . ?
C4_2 N21_2 C20B 103.4(7) . . ?
C4_2 N21_2 Zn1_1 127.0(3) . . ?
C6_2 N22_2 Zn1_1 126.7(3) . . ?
C6_2 N22_2 C9_2 105.4(4) . . ?
C9_2 N22_2 Zn1_1 127.9(3) . . ?
C11_2 N23_2 Zn1_1 127.6(3) . . ?
C11_2 N23_2 C14_2 106.0(4) . . ?
C14_2 N23_2 Zn1_1 126.4(4) . . ?
C28B N24_2 Zn1_1 129.2(6) . . ?
C16_2 N24_2 C28B 103.7(6) . . ?
C16_2 N24_2 Zn1_1 126.3(4) . . ?
C19_2 N24_2 Zn1_1 125.2(6) . . ?
C19_2 N24_2 C16_2 107.1(6) . . ?
N21_2 C1_2 C2_2 109.9(10) . . ?
N21_2 C1_2 C20_2 128.0(12) . . ?
C20_2 C1_2 C2_2 122.1(12) . . ?
C1_2 C2_2 H2_2 126.8 . . ?
C3_2 C2_2 C1_2 106.4(11) . . ?
C3_2 C2_2 H2_2 126.8 . . ?
C19B C3_2 H3B_2 125.7 . . ?
C19B C3_2 C4_2 108.6(8) . . ?
C2_2 C3_2 H3A_2 127.1 . . ?
C2_2 C3_2 C4_2 105.7(8) . . ?
C4_2 C3_2 H3A_2 127.1 . . ?
C4_2 C3_2 H3B_2 125.7 . . ?
N21_2 C4_2 C3_2 110.7(4) . . ?
N21_2 C4_2 C5_2 125.4(4) . . ?
C5_2 C4_2 C3_2 123.9(4) . . ?
C4_2 C5_2 C6_2 124.5(4) . . ?
C4_2 C5_2 C51_2 117.9(4) . . ?
C6_2 C5_2 C51_2 117.6(4) . . ?
N22_2 C6_2 C5_2 125.5(4) . . ?
N22_2 C6_2 C7_2 110.3(4) . . ?
C5_2 C6_2 C7_2 124.2(4) . . ?
C6_2 C7_2 H7_2 126.3 . . ?
C8_2 C7_2 C6_2 107.4(4) . . ?
C8_2 C7_2 H7_2 126.3 . . ?
C7_2 C8_2 H8_2 126.6 . . ?
C7_2 C8_2 C9_2 106.8(4) . . ?
C9_2 C8_2 H8_2 126.6 . . ?
N22_2 C9_2 C8_2 110.0(4) . . ?
N22_2 C9_2 C10_2 125.8(4) . . ?
C10_2 C9_2 C8_2 124.2(5) . . ?
C9_2 C10_2 C11_2 122.2(5) . . ?
C9_2 C10_2 C101_2 119.1(4) . . ?
C11_2 C10_2 C101_2 118.6(4) . . ?
N23_2 C11_2 C10_2 126.7(4) . . ?
N23_2 C11_2 C12_2 110.0(4) . . ?
C10_2 C11_2 C12_2 123.2(5) . . ?
C11_2 C12_2 H12_2 126.7 . . ?
C13_2 C12_2 C11_2 106.5(5) . . ?
C13_2 C12_2 H12_2 126.7 . . ?
C12_2 C13_2 H13_2 125.9 . . ?
C12_2 C13_2 C14_2 108.1(4) . . ?
C14_2 C13_2 H13_2 125.9 . . ?
N23_2 C14_2 C13_2 109.2(5) . . ?
N23_2 C14_2 C15_2 125.9(5) . . ?
C15_2 C14_2 C13_2 124.9(4) . . ?
C14_2 C15_2 C31B 123.9(5) . . ?
C14_2 C15_2 C151_2 107.9(5) . . ?
C16_2 C15_2 C31B 111.6(5) . . ?
C16_2 C15_2 C14_2 124.4(4) . . ?
C16_2 C15_2 C151_2 127.2(5) . . ?
N24_2 C16_2 C30B 108.4(10) . . ?
N24_2 C16_2 C15_2 125.9(5) . . ?
C15_2 C16_2 C30B 125.5(10) . . ?
C17_2 C16_2 N24_2 111(2) . . ?
C17_2 C16_2 C15_2 122.5(19) . . ?
C16_2 C17_2 H17_2 125.2 . . ?
C16_2 C17_2 C18_2 110(3) . . ?
C18_2 C17_2 H17_2 125.2 . . ?
C17_2 C18_2 H18_2 128.7 . . ?
C17_2 C18_2 C19_2 102.7(19) . . ?
C19_2 C18_2 H18_2 128.7 . . ?
N24_2 C19_2 C18_2 109.2(9) . . ?
N24_2 C19_2 C20_2 128.4(10) . . ?
C20_2 C19_2 C18_2 122.0(11) . . ?
C1_2 C20_2 C201_2 119.6(10) . . ?
C19_2 C20_2 C1_2 119.5(11) . . ?
C19_2 C20_2 C201_2 120.7(9) . . ?
C52_2 C51_2 C5_2 177.2(4) . . ?
C51_2 C52_2 C9' 178.4(5) . . ?
C10_2 C101_2 H10A_2 108.5 . . ?
C10_2 C101_2 H10B_2 108.5 . . ?
C10_2 C101_2 C102_2 115.2(5) . . ?
H10A_2 C101_2 H10B_2 107.5 . . ?
C102_2 C101_2 H10A_2 108.5 . . ?
C102_2 C101_2 H10B_2 108.5 . . ?
C101_2 C102_2 H10C_2 109.0 . . ?
C101_2 C102_2 H10D_2 109.0 . . ?
C101_2 C102_2 C103_2 113.1(5) . . ?
H10C_2 C102_2 H10D_2 107.8 . . ?
C103_2 C102_2 H10C_2 109.0 . . ?
C103_2 C102_2 H10D_2 109.0 . . ?
C102_2 C103_2 H10E_2 108.6 . . ?
C102_2 C103_2 H10F_2 108.6 . . ?
H10E_2 C103_2 H10F_2 107.6 . . ?
C104_2 C103_2 C102_2 114.5(4) . . ?
C104_2 C103_2 H10E_2 108.6 . . ?
C104_2 C103_2 H10F_2 108.6 . . ?
C103_2 C104_2 H10G_2 108.4 . . ?
C103_2 C104_2 H10H_2 108.4 . . ?
C103_2 C104_2 C105_2 115.5(5) . . ?
H10G_2 C104_2 H10H_2 107.5 . . ?
C105_2 C104_2 H10G_2 108.4 . . ?
C105_2 C104_2 H10H_2 108.4 . . ?
C104_2 C105_2 H10I_2 108.9 . . ?
C104_2 C105_2 H10J_2 108.9 . . ?
H10I_2 C105_2 H10J_2 107.7 . . ?
C106_2 C105_2 C104_2 113.2(5) . . ?
C106_2 C105_2 H10I_2 108.9 . . ?
C106_2 C105_2 H10J_2 108.9 . . ?
C105_2 C106_2 H10K_2 109.5 . . ?
C105_2 C106_2 H10L_2 109.5 . . ?
C105_2 C106_2 H10M_2 109.5 . . ?
H10K_2 C106_2 H10L_2 109.5 . . ?
H10K_2 C106_2 H10M_2 109.5 . . ?
H10L_2 C106_2 H10M_2 109.5 . . ?
C155_2 C156_2 H156_2 120.0 . . ?
C155_2 C156_2 C151_2 120.0 . . ?
C151_2 C156_2 H156_2 120.0 . . ?
C156_2 C155_2 H155_2 120.0 . . ?
C156_2 C155_2 C154_2 120.0 . . ?
C154_2 C155_2 H155_2 120.0 . . ?
C155_2 C154_2 H154_2 120.0 . . ?
C153_2 C154_2 C155_2 120.0 . . ?
C153_2 C154_2 H154_2 120.0 . . ?
C154_2 C153_2 H153_2 120.0 . . ?
C152_2 C153_2 C154_2 120.0 . . ?
C152_2 C153_2 H153_2 120.0 . . ?
C153_2 C152_2 H152_2 120.0 . . ?
C153_2 C152_2 C151_2 120.0 . . ?
C151_2 C152_2 H152_2 120.0 . . ?
C156_2 C151_2 C15_2 119.5(4) . . ?
C152_2 C151_2 C15_2 119.8(4) . . ?
C152_2 C151_2 C156_2 120.0 . . ?
C20_2 C201_2 H20A_2 109.6 . . ?
C20_2 C201_2 H20B_2 109.6 . . ?
H20A_2 C201_2 H20B_2 108.1 . . ?
C202_2 C201_2 C20_2 110.4(9) . . ?
C202_2 C201_2 H20A_2 109.6 . . ?
C202_2 C201_2 H20B_2 109.6 . . ?
C201_2 C202_2 H20C_2 109.5 . . ?
C201_2 C202_2 H20D_2 109.5 . . ?
C201_2 C202_2 C203_2 110.8(9) . . ?
H20C_2 C202_2 H20D_2 108.1 . . ?
C203_2 C202_2 H20C_2 109.5 . . ?
C203_2 C202_2 H20D_2 109.5 . . ?
C202_2 C203_2 H20E_2 108.3 . . ?
C202_2 C203_2 H20F_2 108.3 . . ?
H20E_2 C203_2 H20F_2 107.4 . . ?
C204_2 C203_2 C202_2 116.0(10) . . ?
C204_2 C203_2 H20E_2 108.3 . . ?
C204_2 C203_2 H20F_2 108.3 . . ?
C203_2 C204_2 H20G_2 102.8 . . ?
C203_2 C204_2 H20H_2 102.8 . . ?
C203_2 C204_2 C205_2 137.4(11) . . ?
H20G_2 C204_2 H20H_2 105.0 . . ?
C205_2 C204_2 H20G_2 102.8 . . ?
C205_2 C204_2 H20H_2 102.8 . . ?
C204_2 C205_2 H20I_2 110.6 . . ?
C204_2 C205_2 H20J_2 110.6 . . ?
H20I_2 C205_2 H20J_2 108.7 . . ?
C206_2 C205_2 C204_2 105.9(11) . . ?
C206_2 C205_2 H20I_2 110.6 . . ?
C206_2 C205_2 H20J_2 110.6 . . ?
C205_2 C206_2 H20K_2 109.5 . . ?
C205_2 C206_2 H20L_2 109.5 . . ?
C205_2 C206_2 H20M_2 109.5 . . ?
H20K_2 C206_2 H20L_2 109.5 . . ?
H20K_2 C206_2 H20M_2 109.5 . . ?
H20L_2 C206_2 H20M_2 109.5 . . ?
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
C18B H18B 0.9500 . ?
C18B C17B 1.36(14) . ?
C18B C4_1 1.425(9) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.3900 . ?
C2B C3B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C15_1 1.496(7) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C23B 1.525(9) . ?
C22B C21B 1.508(9) . ?
C9A C4A 1.408(5) . ?
C9A C1' 1.379(6) . ?
C9A C9' 1.537(6) . ?
C4A C4' 1.384(6) . ?
C4A C10' 1.535(6) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.385(6) . ?
C4' H4' 0.9500 . ?
C4' C3' 1.385(6) . ?
C16' C9' 1.537(5) . ?
C16' C11' 1.402(5) . ?
C16' C15' 1.379(6) . ?
C10A C8A 1.403(5) . ?
C10A C5' 1.379(6) . ?
C10A C10' 1.536(5) . ?
C9' C8A 1.541(5) . ?
C9' C52_2 1.465(5) . ?
C12' H12' 0.9500 . ?
C12' C11' 1.368(6) . ?
C12' C13' 1.388(6) . ?
C8A C8' 1.373(6) . ?
C11' C10' 1.539(5) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.388(6) . ?
C15' H15' 0.9500 . ?
C15' C14' 1.385(6) . ?
C10' C52_1 1.467(5) . ?
C8' H8' 0.9500 . ?
C8' C7' 1.398(6) . ?
C7' H7' 0.9500 . ?
C7' C6' 1.383(6) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.384(6) . ?
C3' H3' 0.9500 . ?
C6' H6' 0.9500 . ?
C14' H14' 0.9500 . ?
C14' C13' 1.392(6) . ?
C13' H13' 0.9500 . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C23B 1.537(9) . ?
C24B C25B 1.554(9) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B C26B 1.534(9) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C26B C25B 1.560(9) . ?
C21B C28B 1.403(15) . ?
C21B C20B 1.391(16) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.27(3) . ?
C30B C16_2 1.54(3) . ?
C28B C29B 1.430(14) . ?
C28B N24_2 1.432(15) . ?
C29B H29B 0.9500 . ?
C20B C19B 1.418(16) . ?
C20B N21_2 1.457(18) . ?
C8B C9B 1.420(15) . ?
C8B C7B 1.432(13) . ?
C8B N24_1 1.404(15) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C9B 1.517(9) . ?
C10B C11B 1.512(9) . ?
C16B C17B 1.428(16) . ?
C16B C9B 1.388(15) . ?
C16B N21_1 1.431(17) . ?
C17B H17B 0.9500 . ?
C19B H19B 0.9500 . ?
C19B C3_2 1.363(16) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.524(9) . ?
C13B C12B 1.544(9) . ?
C7B H7B 0.9500 . ?
C7B C17_1 1.293(14) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.492(9) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C31B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C31B 1.3900 . ?
C31B C15_2 1.525(5) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.523(9) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
Ni1 N21_1 1.992(4) . ?
Ni1 N22_1 1.990(4) . ?
Ni1 N23_1 1.985(4) . ?
Ni1 N24_1 1.997(4) . ?
N21_1 C1_1 1.362(17) . ?
N21_1 C4_1 1.368(5) . ?
N22_1 C6_1 1.371(5) . ?
N22_1 C9_1 1.381(6) . ?
N23_1 C11_1 1.373(6) . ?
N23_1 C14_1 1.383(5) . ?
N24_1 C16_1 1.374(5) . ?
N24_1 C19_1 1.373(15) . ?
C1_1 C2_1 1.464(16) . ?
C1_1 C20_1 1.408(15) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.37(13) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.426(8) . ?
C4_1 C5_1 1.396(6) . ?
C5_1 C6_1 1.398(6) . ?
C5_1 C51_1 1.441(5) . ?
C6_1 C7_1 1.427(6) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.344(6) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.434(6) . ?
C9_1 C10_1 1.404(6) . ?
C10_1 C11_1 1.399(7) . ?
C10_1 C101_1 1.501(7) . ?
C11_1 C12_1 1.446(6) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.333(8) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.432(7) . ?
C14_1 C15_1 1.396(8) . ?
C15_1 C16_1 1.381(8) . ?
C15_1 C151_1 1.553(6) . ?
C16_1 C17_1 1.434(7) . ?
C17_1 H17A_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.408(14) . ?
C18_1 H18_1 0.9500 . ?
C18_1 C19_1 1.444(13) . ?
C19_1 C20_1 1.385(15) . ?
C20_1 C201_1 1.522(9) . ?
C51_1 C52_1 1.193(5) . ?
C101_1 H10A_1 0.9900 . ?
C101_1 H10B_1 0.9900 . ?
C101_1 C102_1 1.525(7) . ?
C102_1 H10C_1 0.9900 . ?
C102_1 H10D_1 0.9900 . ?
C102_1 C103_1 1.535(7) . ?
C103_1 H10E_1 0.9900 . ?
C103_1 H10F_1 0.9900 . ?
C103_1 C104_1 1.525(7) . ?
C104_1 H10G_1 0.9900 . ?
C104_1 H10H_1 0.9900 . ?
C104_1 C105_1 1.528(7) . ?
C105_1 H10I_1 0.9900 . ?
C105_1 H10J_1 0.9900 . ?
C105_1 C106_1 1.523(8) . ?
C106_1 H10K_1 0.9800 . ?
C106_1 H10L_1 0.9800 . ?
C106_1 H10M_1 0.9800 . ?
C156_1 H156_1 0.9500 . ?
C156_1 C151_1 1.3900 . ?
C156_1 C155_1 1.3900 . ?
C151_1 C152_1 1.3900 . ?
C152_1 H152_1 0.9500 . ?
C152_1 C153_1 1.3900 . ?
C153_1 H153_1 0.9500 . ?
C153_1 C154_1 1.3900 . ?
C154_1 H154_1 0.9500 . ?
C154_1 C155_1 1.3900 . ?
C155_1 H155_1 0.9500 . ?
C201_1 H20A_1 0.9900 . ?
C201_1 H20B_1 0.9900 . ?
C201_1 C202_1 1.531(8) . ?
C202_1 H20C_1 0.9900 . ?
C202_1 H20D_1 0.9900 . ?
C202_1 C203_1 1.533(9) . ?
C203_1 H20E_1 0.9900 . ?
C203_1 H20F_1 0.9900 . ?
C203_1 C204_1 1.495(9) . ?
C204_1 H20G_1 0.9900 . ?
C204_1 H20H_1 0.9900 . ?
C204_1 C205_1 1.518(9) . ?
C205_1 H20I_1 0.9900 . ?
C205_1 H20J_1 0.9900 . ?
C205_1 C206_1 1.530(9) . ?
C206_1 H20K_1 0.9800 . ?
C206_1 H20L_1 0.9800 . ?
C206_1 H20M_1 0.9800 . ?
Zn1_1 N21_2 1.997(4) . ?
Zn1_1 N22_2 2.004(4) . ?
Zn1_1 N23_2 1.996(4) . ?
Zn1_1 N24_2 2.011(4) . ?
N21_2 C1_2 1.347(18) . ?
N21_2 C4_2 1.371(5) . ?
N22_2 C6_2 1.370(5) . ?
N22_2 C9_2 1.379(6) . ?
N23_2 C11_2 1.372(7) . ?
N23_2 C14_2 1.379(5) . ?
N24_2 C16_2 1.378(5) . ?
N24_2 C19_2 1.340(15) . ?
C1_2 C2_2 1.461(16) . ?
C1_2 C20_2 1.408(16) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.370(16) . ?
C3_2 H3A_2 0.9500 . ?
C3_2 H3B_2 0.9500 . ?
C3_2 C4_2 1.432(6) . ?
C4_2 C5_2 1.394(6) . ?
C5_2 C6_2 1.403(6) . ?
C5_2 C51_2 1.437(5) . ?
C6_2 C7_2 1.429(6) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.344(6) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.436(6) . ?
C9_2 C10_2 1.406(6) . ?
C10_2 C11_2 1.409(7) . ?
C10_2 C101_2 1.496(7) . ?
C11_2 C12_2 1.446(6) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.337(8) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.439(7) . ?
C14_2 C15_2 1.400(8) . ?
C15_2 C16_2 1.382(7) . ?
C15_2 C151_2 1.525(5) . ?
C16_2 C17_2 1.30(4) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.42(5) . ?
C18_2 H18_2 0.9500 . ?
C18_2 C19_2 1.448(14) . ?
C19_2 C20_2 1.395(15) . ?
C20_2 C201_2 1.527(9) . ?
C51_2 C52_2 1.195(5) . ?
C101_2 H10A_2 0.9900 . ?
C101_2 H10B_2 0.9900 . ?
C101_2 C102_2 1.524(6) . ?
C102_2 H10C_2 0.9900 . ?
C102_2 H10D_2 0.9900 . ?
C102_2 C103_2 1.538(8) . ?
C103_2 H10E_2 0.9900 . ?
C103_2 H10F_2 0.9900 . ?
C103_2 C104_2 1.512(7) . ?
C104_2 H10G_2 0.9900 . ?
C104_2 H10H_2 0.9900 . ?
C104_2 C105_2 1.537(7) . ?
C105_2 H10I_2 0.9900 . ?
C105_2 H10J_2 0.9900 . ?
C105_2 C106_2 1.520(9) . ?
C106_2 H10K_2 0.9800 . ?
C106_2 H10L_2 0.9800 . ?
C106_2 H10M_2 0.9800 . ?
C156_2 H156_2 0.9500 . ?
C156_2 C155_2 1.3900 . ?
C156_2 C151_2 1.3900 . ?
C155_2 H155_2 0.9500 . ?
C155_2 C154_2 1.3900 . ?
C154_2 H154_2 0.9500 . ?
C154_2 C153_2 1.3900 . ?
C153_2 H153_2 0.9500 . ?
C153_2 C152_2 1.3900 . ?
C152_2 H152_2 0.9500 . ?
C152_2 C151_2 1.3900 . ?
C201_2 H20A_2 0.9900 . ?
C201_2 H20B_2 0.9900 . ?
C201_2 C202_2 1.511(9) . ?
C202_2 H20C_2 0.9900 . ?
C202_2 H20D_2 0.9900 . ?
C202_2 C203_2 1.540(9) . ?
C203_2 H20E_2 0.9900 . ?
C203_2 H20F_2 0.9900 . ?
C203_2 C204_2 1.512(9) . ?
C204_2 H20G_2 0.9900 . ?
C204_2 H20H_2 0.9900 . ?
C204_2 C205_2 1.532(9) . ?
C205_2 H20I_2 0.9900 . ?
C205_2 H20J_2 0.9900 . ?
C205_2 C206_2 1.490(9) . ?
C206_2 H20K_2 0.9800 . ?
C206_2 H20L_2 0.9800 . ?
C206_2 H20M_2 0.9800 . ?
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
C18B C4_1 C5_1 C6_1 -175(5) . . . . ?
C18B C4_1 C5_1 C51_1 5(5) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C15_1 C14_1 82.4(7) . . . . ?
C2B C1B C15_1 C16_1 -102.8(8) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C1B C15_1 C16_1 N24_1 -179.8(7) . . . . ?
C1B C15_1 C16_1 C17_1 -1.1(10) . . . . ?
C6B C1B C15_1 C14_1 -106.3(6) . . . . ?
C6B C1B C15_1 C16_1 68.5(9) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C3B C2B C1B C15_1 171.3(9) . . . . ?
C22B C21B C28B C29B 2.1(15) . . . . ?
C22B C21B C28B N24_2 178.0(8) . . . . ?
C22B C21B C20B C19B 0.7(16) . . . . ?
C22B C21B C20B N21_2 -177.1(8) . . . . ?
C9A C4A C4' C3' -0.8(6) . . . . ?
C9A C4A C10' C10A 53.7(4) . . . . ?
C9A C4A C10' C11' -56.9(4) . . . . ?
C9A C4A C10' C52_1 178.0(3) . . . . ?
C9A C1' C2' C3' -0.7(7) . . . . ?
C9A C9' C8A C10A 56.2(4) . . . . ?
C9A C9' C8A C8' -123.9(4) . . . . ?
C4A C9A C1' C2' -0.9(6) . . . . ?
C4A C9A C9' C16' 53.6(4) . . . . ?
C4A C9A C9' C8A -57.0(4) . . . . ?
C4A C9A C9' C52_2 178.2(3) . . . . ?
C4A C4' C3' C2' -0.7(7) . . . . ?
C1' C9A C4A C4' 1.6(6) . . . . ?
C1' C9A C4A C10' -178.3(4) . . . . ?
C1' C9A C9' C16' -125.9(4) . . . . ?
C1' C9A C9' C8A 123.5(4) . . . . ?
C1' C9A C9' C52_2 -1.3(6) . . . . ?
C1' C2' C3' C4' 1.5(7) . . . . ?
C4' C4A C10' C10A -126.2(4) . . . . ?
C4' C4A C10' C11' 123.1(4) . . . . ?
C4' C4A C10' C52_1 -1.9(6) . . . . ?
C16' C9' C8A C10A -55.1(4) . . . . ?
C16' C9' C8A C8' 124.8(4) . . . . ?
C16' C11' C10' C4A 55.9(4) . . . . ?
C16' C11' C10' C10A -55.4(4) . . . . ?
C16' C11' C10' C52_1 -179.5(3) . . . . ?
C16' C15' C14' C13' 0.3(6) . . . . ?
C10A C8A C8' C7' 0.4(6) . . . . ?
C10A C5' C6' C7' 0.6(6) . . . . ?
C9' C9A C4A C4' -177.9(4) . . . . ?
C9' C9A C4A C10' 2.1(5) . . . . ?
C9' C9A C1' C2' 178.6(4) . . . . ?
C9' C16' C11' C12' 179.4(4) . . . . ?
C9' C16' C11' C10' -0.4(5) . . . . ?
C9' C16' C15' C14' -179.8(4) . . . . ?
C9' C8A C8' C7' -179.5(4) . . . . ?
C12' C11' C10' C4A -123.9(4) . . . . ?
C12' C11' C10' C10A 124.8(4) . . . . ?
C12' C11' C10' C52_1 0.7(6) . . . . ?
C8A C10A C5' C6' 0.0(6) . . . . ?
C8A C10A C10' C4A -54.6(4) . . . . ?
C8A C10A C10' C11' 56.0(4) . . . . ?
C8A C10A C10' C52_1 -179.2(3) . . . . ?
C8A C8' C7' C6' 0.3(7) . . . . ?
C11' C16' C9' C9A -54.6(4) . . . . ?
C11' C16' C9' C8A 55.7(4) . . . . ?
C11' C16' C9' C52_2 -179.7(3) . . . . ?
C11' C16' C15' C14' 0.2(6) . . . . ?
C11' C12' C13' C14' 0.1(7) . . . . ?
C5' C10A C8A C9' 179.4(4) . . . . ?
C5' C10A C8A C8' -0.5(6) . . . . ?
C5' C10A C10' C4A 125.4(4) . . . . ?
C5' C10A C10' C11' -124.0(4) . . . . ?
C5' C10A C10' C52_1 0.8(6) . . . . ?
C15' C16' C9' C9A 125.4(4) . . . . ?
C15' C16' C9' C8A -124.2(4) . . . . ?
C15' C16' C9' C52_2 0.4(6) . . . . ?
C15' C16' C11' C12' -0.6(6) . . . . ?
C15' C16' C11' C10' 179.5(3) . . . . ?
C15' C14' C13' C12' -0.5(7) . . . . ?
C10' C4A C4' C3' 179.1(4) . . . . ?
C10' C10A C8A C9' -0.7(5) . . . . ?
C10' C10A C8A C8' 179.5(4) . . . . ?
C10' C10A C5' C6' -180.0(4) . . . . ?
C8' C7' C6' C5' -0.8(7) . . . . ?
C13' C12' C11' C16' 0.5(6) . . . . ?
C13' C12' C11' C10' -179.7(4) . . . . ?
C27B C26B C25B C24B -90.4(14) . . . . ?
C23B C22B C21B C28B -96.6(12) . . . . ?
C23B C22B C21B C20B 83.6(13) . . . . ?
C23B C24B C25B C26B 179.3(10) . . . . ?
C21B C22B C23B C24B -167.5(9) . . . . ?
C21B C28B C29B C30B -176.9(17) . . . . ?
C21B C28B N24_2 Zn1_1 5.0(13) . . . . ?
C21B C28B N24_2 C16_2 175.5(9) . . . . ?
C21B C20B C19B C3_2 -177.3(10) . . . . ?
C21B C20B N21_2 Zn1_1 -6.8(14) . . . . ?
C21B C20B N21_2 C4_2 -177.0(9) . . . . ?
C28B C21B C20B C19B -179.1(10) . . . . ?
C28B C21B C20B N21_2 3.0(18) . . . . ?
C28B N24_2 C16_2 C30B 6.3(13) . . . . ?
C28B N24_2 C16_2 C15_2 -167.9(6) . . . . ?
C29B C30B C16_2 N24_2 -3(2) . . . . ?
C29B C30B C16_2 C15_2 171.6(12) . . . . ?
C29B C28B N24_2 Zn1_1 -178.6(5) . . . . ?
C29B C28B N24_2 C16_2 -8.0(9) . . . . ?
C20B C21B C28B C29B -178.1(10) . . . . ?
C20B C21B C28B N24_2 -2.1(18) . . . . ?
C20B C19B C3_2 C4_2 -5.9(8) . . . . ?
C20B N21_2 C4_2 C3_2 -8.5(6) . . . . ?
C20B N21_2 C4_2 C5_2 173.1(6) . . . . ?
C8B C7B C17_1 C16_1 6.9(9) . . . . ?
C8B N24_1 C16_1 C15_1 -169.9(6) . . . . ?
C8B N24_1 C16_1 C17_1 11.3(6) . . . . ?
C10B C11B C12B C13B 68.9(13) . . . . ?
C16B N21_1 C4_1 C18B -9(5) . . . . ?
C16B N21_1 C4_1 C5_1 173.0(6) . . . . ?
C17B C18B C4_1 N21_1 9(8) . . . . ?
C17B C18B C4_1 C5_1 -173(3) . . . . ?
C17B C16B C9B C8B 179.5(9) . . . . ?
C17B C16B C9B C10B -0.5(15) . . . . ?
C17B C16B N21_1 Ni1 175.4(5) . . . . ?
C17B C16B N21_1 C4_1 6.0(8) . . . . ?
C9B C8B C7B C17_1 179.8(10) . . . . ?
C9B C8B N24_1 Ni1 2.6(13) . . . . ?
C9B C8B N24_1 C16_1 173.1(9) . . . . ?
C9B C10B C11B C12B -168.0(9) . . . . ?
C9B C16B C17B C18B -178(5) . . . . ?
C9B C16B N21_1 Ni1 -7.0(13) . . . . ?
C9B C16B N21_1 C4_1 -176.4(9) . . . . ?
C19B C20B N21_2 Zn1_1 175.0(5) . . . . ?
C19B C20B N21_2 C4_2 4.8(8) . . . . ?
C19B C3_2 C4_2 N21_2 9.5(7) . . . . ?
C19B C3_2 C4_2 C5_2 -172.0(6) . . . . ?
C7B C8B C9B C10B 0.4(15) . . . . ?
C7B C8B C9B C16B -179.6(10) . . . . ?
C7B C8B N24_1 Ni1 -177.7(5) . . . . ?
C7B C8B N24_1 C16_1 -7.2(8) . . . . ?
C14B C13B C12B C11B 172.6(11) . . . . ?
C25B C24B C23B C22B 67.0(15) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C31B C15_2 C14_2 102.7(6) . . . . ?
C32B C31B C15_2 C16_2 -74.3(6) . . . . ?
C33B C32B C31B C36B 0.0 . . . . ?
C33B C32B C31B C15_2 -171.5(5) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C35B C36B C31B C32B 0.0 . . . . ?
C35B C36B C31B C15_2 171.7(5) . . . . ?
C36B C31B C15_2 C14_2 -68.9(6) . . . . ?
C36B C31B C15_2 C16_2 114.0(5) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C31B C15_2 C16_2 C30B -2.7(15) . . . . ?
C31B C15_2 C16_2 N24_2 170.5(5) . . . . ?
C11B C10B C9B C8B -95.7(12) . . . . ?
C11B C10B C9B C16B 84.3(12) . . . . ?
C12B C13B C14B C15B -36.4(17) . . . . ?
Ni1 N21_1 C1_1 C2_1 -176.8(5) . . . . ?
Ni1 N21_1 C1_1 C20_1 4.3(14) . . . . ?
Ni1 N21_1 C4_1 C18B -179(5) . . . . ?
Ni1 N21_1 C4_1 C3_1 -178(4) . . . . ?
Ni1 N21_1 C4_1 C5_1 3.5(6) . . . . ?
Ni1 N22_1 C6_1 C5_1 2.2(6) . . . . ?
Ni1 N22_1 C6_1 C7_1 -178.2(3) . . . . ?
Ni1 N22_1 C9_1 C8_1 177.7(3) . . . . ?
Ni1 N22_1 C9_1 C10_1 -4.4(6) . . . . ?
Ni1 N23_1 C11_1 C10_1 3.2(6) . . . . ?
Ni1 N23_1 C11_1 C12_1 179.9(3) . . . . ?
Ni1 N23_1 C14_1 C13_1 -178.8(3) . . . . ?
Ni1 N23_1 C14_1 C15_1 3.5(7) . . . . ?
Ni1 N24_1 C16_1 C15_1 1.0(7) . . . . ?
Ni1 N24_1 C16_1 C17_1 -177.8(3) . . . . ?
Ni1 N24_1 C19_1 C18_1 173.1(5) . . . . ?
Ni1 N24_1 C19_1 C20_1 -15.4(14) . . . . ?
N21_1 C16B C17B C18B -1(5) . . . . ?
N21_1 C16B C9B C8B 2.2(18) . . . . ?
N21_1 C16B C9B C10B -177.7(8) . . . . ?
N21_1 C1_1 C2_1 C3_1 -2(4) . . . . ?
N21_1 C1_1 C20_1 C19_1 8.9(17) . . . . ?
N21_1 C1_1 C20_1 C201_1 -176.2(9) . . . . ?
N21_1 C4_1 C5_1 C6_1 2.5(7) . . . . ?
N21_1 C4_1 C5_1 C51_1 -177.3(4) . . . . ?
N22_1 C6_1 C7_1 C8_1 0.1(5) . . . . ?
N22_1 C9_1 C10_1 C11_1 -0.9(7) . . . . ?
N22_1 C9_1 C10_1 C101_1 -176.8(4) . . . . ?
N23_1 C11_1 C12_1 C13_1 -1.7(5) . . . . ?
N23_1 C14_1 C15_1 C1B 178.5(6) . . . . ?
N23_1 C14_1 C15_1 C16_1 3.4(8) . . . . ?
N23_1 C14_1 C15_1 C151_1 -171.8(5) . . . . ?
N24_1 C8B C9B C10B 180.0(8) . . . . ?
N24_1 C8B C9B C16B 0.0(17) . . . . ?
N24_1 C8B C7B C17_1 0.1(10) . . . . ?
N24_1 C16_1 C17_1 C7B -12.1(7) . . . . ?
N24_1 C16_1 C17_1 C18_1 10.9(7) . . . . ?
N24_1 C19_1 C20_1 C1_1 -2.8(17) . . . . ?
N24_1 C19_1 C20_1 C201_1 -177.7(9) . . . . ?
C1_1 N21_1 C4_1 C3_1 10(4) . . . . ?
C1_1 N21_1 C4_1 C5_1 -168.4(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 8(6) . . . . ?
C1_1 C20_1 C201_1 C202_1 -89.5(12) . . . . ?
C2_1 C1_1 C20_1 C19_1 -169.9(9) . . . . ?
C2_1 C1_1 C20_1 C201_1 5.0(14) . . . . ?
C2_1 C3_1 C4_1 N21_1 -12(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 167(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -176(4) . . . . ?
C3_1 C4_1 C5_1 C51_1 4(5) . . . . ?
C4_1 C18B C17B C16B -5(7) . . . . ?
C4_1 N21_1 C1_1 C2_1 -4.7(8) . . . . ?
C4_1 N21_1 C1_1 C20_1 176.3(9) . . . . ?
C4_1 C5_1 C6_1 N22_1 -5.5(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 174.9(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 179.7(4) . . . . ?
C6_1 N22_1 C9_1 C8_1 -1.1(4) . . . . ?
C6_1 N22_1 C9_1 C10_1 176.8(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.8(5) . . . . ?
C7_1 C8_1 C9_1 N22_1 1.2(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 -176.7(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 176.7(4) . . . . ?
C8_1 C9_1 C10_1 C101_1 0.8(7) . . . . ?
C9_1 N22_1 C6_1 C5_1 -179.0(4) . . . . ?
C9_1 N22_1 C6_1 C7_1 0.7(4) . . . . ?
C9_1 C10_1 C11_1 N23_1 1.6(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 -174.7(4) . . . . ?
C9_1 C10_1 C101_1 C102_1 91.2(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 175.1(4) . . . . ?
C10_1 C101_1 C102_1 C103_1 176.8(4) . . . . ?
C11_1 N23_1 C14_1 C13_1 0.3(5) . . . . ?
C11_1 N23_1 C14_1 C15_1 -177.4(5) . . . . ?
C11_1 C10_1 C101_1 C102_1 -84.8(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.8(5) . . . . ?
C12_1 C13_1 C14_1 N23_1 -1.4(5) . . . . ?
C12_1 C13_1 C14_1 C15_1 176.4(5) . . . . ?
C13_1 C14_1 C15_1 C1B 1.1(8) . . . . ?
C13_1 C14_1 C15_1 C16_1 -174.0(5) . . . . ?
C13_1 C14_1 C15_1 C151_1 10.8(9) . . . . ?
C14_1 N23_1 C11_1 C10_1 -175.9(4) . . . . ?
C14_1 N23_1 C11_1 C12_1 0.8(5) . . . . ?
C14_1 C15_1 C16_1 N24_1 -5.8(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 172.8(5) . . . . ?
C14_1 C15_1 C151_1 C156_1 101.4(7) . . . . ?
C14_1 C15_1 C151_1 C152_1 -69.2(7) . . . . ?
C15_1 C1B C6B C5B -171.3(9) . . . . ?
C15_1 C16_1 C17_1 C7B 169.1(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 -168.0(6) . . . . ?
C15_1 C151_1 C152_1 C153_1 170.6(7) . . . . ?
C16_1 N24_1 C19_1 C18_1 4.6(9) . . . . ?
C16_1 N24_1 C19_1 C20_1 176.1(10) . . . . ?
C16_1 C15_1 C151_1 C156_1 -74.4(6) . . . . ?
C16_1 C15_1 C151_1 C152_1 115.1(5) . . . . ?
C16_1 C17_1 C18_1 C19_1 -7.6(9) . . . . ?
C17_1 C18_1 C19_1 N24_1 2.1(10) . . . . ?
C17_1 C18_1 C19_1 C20_1 -170.2(9) . . . . ?
C18_1 C19_1 C20_1 C1_1 167.8(9) . . . . ?
C18_1 C19_1 C20_1 C201_1 -7.0(15) . . . . ?
C19_1 N24_1 C16_1 C15_1 169.2(6) . . . . ?
C19_1 N24_1 C16_1 C17_1 -9.6(7) . . . . ?
C19_1 C20_1 C201_1 C202_1 85.3(13) . . . . ?
C20_1 C1_1 C2_1 C3_1 177(4) . . . . ?
C20_1 C201_1 C202_1 C203_1 166.9(9) . . . . ?
C51_1 C5_1 C6_1 N22_1 174.3(4) . . . . ?
C51_1 C5_1 C6_1 C7_1 -5.3(6) . . . . ?
C101_1 C10_1 C11_1 N23_1 177.5(4) . . . . ?
C101_1 C10_1 C11_1 C12_1 1.2(7) . . . . ?
C101_1 C102_1 C103_1 C104_1 -62.5(6) . . . . ?
C102_1 C103_1 C104_1 C105_1 -176.0(4) . . . . ?
C103_1 C104_1 C105_1 C106_1 177.8(5) . . . . ?
C156_1 C151_1 C152_1 C153_1 0.0 . . . . ?
C151_1 C15_1 C16_1 N24_1 170.0(5) . . . . ?
C151_1 C15_1 C16_1 C17_1 -11.4(8) . . . . ?
C151_1 C156_1 C155_1 C154_1 0.0 . . . . ?
C151_1 C152_1 C153_1 C154_1 0.0 . . . . ?
C152_1 C153_1 C154_1 C155_1 0.0 . . . . ?
C153_1 C154_1 C155_1 C156_1 0.0 . . . . ?
C155_1 C156_1 C151_1 C15_1 -170.5(7) . . . . ?
C155_1 C156_1 C151_1 C152_1 0.0 . . . . ?
C201_1 C202_1 C203_1 C204_1 -78.3(14) . . . . ?
C202_1 C203_1 C204_1 C205_1 -168.2(10) . . . . ?
C203_1 C204_1 C205_1 C206_1 -105.8(13) . . . . ?
Zn1_1 N21_2 C1_2 C2_2 -176.6(5) . . . . ?
Zn1_1 N21_2 C1_2 C20_2 2.5(14) . . . . ?
Zn1_1 N21_2 C4_2 C3_2 -178.9(3) . . . . ?
Zn1_1 N21_2 C4_2 C5_2 2.7(6) . . . . ?
Zn1_1 N22_2 C6_2 C5_2 2.5(6) . . . . ?
Zn1_1 N22_2 C6_2 C7_2 -178.1(3) . . . . ?
Zn1_1 N22_2 C9_2 C8_2 177.8(3) . . . . ?
Zn1_1 N22_2 C9_2 C10_2 -4.8(6) . . . . ?
Zn1_1 N23_2 C11_2 C10_2 2.1(6) . . . . ?
Zn1_1 N23_2 C11_2 C12_2 179.7(3) . . . . ?
Zn1_1 N23_2 C14_2 C13_2 -178.7(3) . . . . ?
Zn1_1 N23_2 C14_2 C15_2 3.1(7) . . . . ?
Zn1_1 N24_2 C16_2 C30B 177.3(12) . . . . ?
Zn1_1 N24_2 C16_2 C15_2 3.1(7) . . . . ?
Zn1_1 N24_2 C16_2 C17_2 -167.2(15) . . . . ?
Zn1_1 N24_2 C19_2 C18_2 172.1(5) . . . . ?
Zn1_1 N24_2 C19_2 C20_2 -14.6(14) . . . . ?
N21_2 C20B C19B C3_2 0.7(10) . . . . ?
N21_2 C1_2 C2_2 C3_2 -1.6(10) . . . . ?
N21_2 C1_2 C20_2 C19_2 11.2(17) . . . . ?
N21_2 C1_2 C20_2 C201_2 -174.5(9) . . . . ?
N21_2 C4_2 C5_2 C6_2 2.1(7) . . . . ?
N21_2 C4_2 C5_2 C51_2 -176.8(4) . . . . ?
N22_2 C6_2 C7_2 C8_2 0.1(5) . . . . ?
N22_2 C9_2 C10_2 C11_2 -0.7(7) . . . . ?
N22_2 C9_2 C10_2 C101_2 -176.9(4) . . . . ?
N23_2 C11_2 C12_2 C13_2 -1.4(5) . . . . ?
N23_2 C14_2 C15_2 C31B -173.4(5) . . . . ?
N23_2 C14_2 C15_2 C16_2 3.3(8) . . . . ?
N23_2 C14_2 C15_2 C151_2 175.4(5) . . . . ?
N24_2 C28B C29B C30B 6.7(18) . . . . ?
N24_2 C16_2 C17_2 C18_2 -5(3) . . . . ?
N24_2 C19_2 C20_2 C1_2 -4.6(17) . . . . ?
N24_2 C19_2 C20_2 C201_2 -178.9(9) . . . . ?
C1_2 N21_2 C4_2 C3_2 9.4(6) . . . . ?
C1_2 N21_2 C4_2 C5_2 -169.0(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 7.0(8) . . . . ?
C1_2 C20_2 C201_2 C202_2 -89.0(12) . . . . ?
C2_2 C1_2 C20_2 C19_2 -169.8(9) . . . . ?
C2_2 C1_2 C20_2 C201_2 4.5(15) . . . . ?
C2_2 C3_2 C4_2 N21_2 -10.4(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 168.0(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 -176.1(4) . . . . ?
C3_2 C4_2 C5_2 C51_2 5.0(6) . . . . ?
C4_2 N21_2 C1_2 C2_2 -4.8(8) . . . . ?
C4_2 N21_2 C1_2 C20_2 174.3(10) . . . . ?
C4_2 C5_2 C6_2 N22_2 -4.8(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 175.8(4) . . . . ?
C5_2 C6_2 C7_2 C8_2 179.5(4) . . . . ?
C6_2 N22_2 C9_2 C8_2 -0.7(4) . . . . ?
C6_2 N22_2 C9_2 C10_2 176.7(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.5(5) . . . . ?
C7_2 C8_2 C9_2 N22_2 0.7(5) . . . . ?
C7_2 C8_2 C9_2 C10_2 -176.7(4) . . . . ?
C8_2 C9_2 C10_2 C11_2 176.3(4) . . . . ?
C8_2 C9_2 C10_2 C101_2 0.2(7) . . . . ?
C9_2 N22_2 C6_2 C5_2 -179.0(4) . . . . ?
C9_2 N22_2 C6_2 C7_2 0.4(4) . . . . ?
C9_2 C10_2 C11_2 N23_2 2.1(7) . . . . ?
C9_2 C10_2 C11_2 C12_2 -175.2(4) . . . . ?
C9_2 C10_2 C101_2 C102_2 91.4(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 176.3(4) . . . . ?
C10_2 C101_2 C102_2 C103_2 177.3(4) . . . . ?
C11_2 N23_2 C14_2 C13_2 0.5(5) . . . . ?
C11_2 N23_2 C14_2 C15_2 -177.7(4) . . . . ?
C11_2 C10_2 C101_2 C102_2 -84.9(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.6(5) . . . . ?
C12_2 C13_2 C14_2 N23_2 -1.4(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.8(5) . . . . ?
C13_2 C14_2 C15_2 C31B 8.6(8) . . . . ?
C13_2 C14_2 C15_2 C16_2 -174.7(5) . . . . ?
C13_2 C14_2 C15_2 C151_2 -2.6(7) . . . . ?
C14_2 N23_2 C11_2 C10_2 -177.1(4) . . . . ?
C14_2 N23_2 C11_2 C12_2 0.5(5) . . . . ?
C14_2 C15_2 C16_2 C30B -179.8(14) . . . . ?
C14_2 C15_2 C16_2 N24_2 -6.5(8) . . . . ?
C14_2 C15_2 C16_2 C17_2 162.6(18) . . . . ?
C14_2 C15_2 C151_2 C156_2 87.7(6) . . . . ?
C14_2 C15_2 C151_2 C152_2 -101.8(6) . . . . ?
C15_2 C16_2 C17_2 C18_2 -175.5(11) . . . . ?
C16_2 C30B C29B C28B -2(2) . . . . ?
C16_2 N24_2 C19_2 C18_2 4.8(9) . . . . ?
C16_2 N24_2 C19_2 C20_2 178.0(10) . . . . ?
C16_2 C15_2 C151_2 C156_2 -100.5(7) . . . . ?
C16_2 C15_2 C151_2 C152_2 69.9(8) . . . . ?
C16_2 C17_2 C18_2 C19_2 7(2) . . . . ?
C17_2 C18_2 C19_2 N24_2 -7.3(17) . . . . ?
C17_2 C18_2 C19_2 C20_2 178.9(17) . . . . ?
C18_2 C19_2 C20_2 C1_2 167.9(9) . . . . ?
C18_2 C19_2 C20_2 C201_2 -6.4(15) . . . . ?
C19_2 N24_2 C16_2 C15_2 170.2(6) . . . . ?
C19_2 N24_2 C16_2 C17_2 0.0(17) . . . . ?
C19_2 C20_2 C201_2 C202_2 85.3(13) . . . . ?
C20_2 C1_2 C2_2 C3_2 179.2(10) . . . . ?
C20_2 C201_2 C202_2 C203_2 171.7(9) . . . . ?
C51_2 C5_2 C6_2 N22_2 174.1(4) . . . . ?
C51_2 C5_2 C6_2 C7_2 -5.2(6) . . . . ?
C52_2 C9' C8A C10A -179.1(3) . . . . ?
C52_2 C9' C8A C8' 0.8(6) . . . . ?
C101_2 C10_2 C11_2 N23_2 178.3(4) . . . . ?
C101_2 C10_2 C11_2 C12_2 1.0(7) . . . . ?
C101_2 C102_2 C103_2 C104_2 -62.4(6) . . . . ?
C102_2 C103_2 C104_2 C105_2 -175.4(4) . . . . ?
C103_2 C104_2 C105_2 C106_2 178.1(5) . . . . ?
C156_2 C155_2 C154_2 C153_2 0.0 . . . . ?
C155_2 C156_2 C151_2 C15_2 170.4(6) . . . . ?
C155_2 C156_2 C151_2 C152_2 0.0 . . . . ?
C155_2 C154_2 C153_2 C152_2 0.0 . . . . ?
C154_2 C153_2 C152_2 C151_2 0.0 . . . . ?
C153_2 C152_2 C151_2 C15_2 -170.4(6) . . . . ?
C153_2 C152_2 C151_2 C156_2 0.0 . . . . ?
C151_2 C15_2 C16_2 N24_2 -177.0(6) . . . . ?
C151_2 C15_2 C16_2 C17_2 -7.8(19) . . . . ?
C151_2 C156_2 C155_2 C154_2 0.0 . . . . ?
C201_2 C202_2 C203_2 C204_2 -79.0(15) . . . . ?
C202_2 C203_2 C204_2 C205_2 -155.2(17) . . . . ?
C203_2 C204_2 C205_2 C206_2 -72(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.251 0.192 0.750 130.1 56.5 ?
2 -0.251 0.808 0.250 130.1 56.2 ?
