#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:22:31 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132532.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_4132532
loop_
_publ_author_name
'Nagai, Tomohiro'
'Takiguchi, Asahi'
'Ueda, Masayuki'
'Oda, Kazuma'
'Hiroto, Satoru'
'Shinokubo, Hiroshi'
_publ_section_title
;
 X-Shaped Cyclobutane-Linked Tetraporphyrins through a Thermal [2+2]
 Cycloaddition of Etheno-Fused Diporphyrins.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8392
_journal_page_last               8395
_journal_paper_doi               10.1021/jacs.8b04673
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C256 H286 N18 O4 Zn4, 5.64(C6 H5 Cl), 1.83(C2 H3 N), 0.62(O)'
_chemical_formula_sum            'C293.49 H319.68 Cl5.64 N19.83 O4.62 Zn4'
_chemical_formula_weight         4660.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9200(2)
_cell_length_b                   40.8305(3)
_cell_length_c                   18.66700(10)
_cell_measurement_reflns_used    51720
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.3320
_cell_measurement_theta_min      1.7700
_cell_volume                     13170.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            127625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.544
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             4945
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1794
_refine_ls_number_reflns         27271
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0991P)²+16.3170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22348
_reflns_number_total             27271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04673_si_004.cif
_cod_data_source_block           nagai_170810_zn_diketo_1_a
_cod_database_code               4132532
_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   0.870
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C145
 1.73 with sigma of 0.02
 Cl3-C139
 1.73 with sigma of 0.02
 C6AA-C7AA
 1.5 with sigma of 0.02
 C91-C7BA = C91-C8BA = C91-C9BA
 1.5 with sigma of 0.02
 C81-C1BA = C81-C4BA = C81-C5BA
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C145 \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C150: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Cl0A \\sim C0AA \\sim C1AA \\sim C2AA \\sim C3AA \\sim C4AA \\sim C5AA: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N1AA \\sim C0BA \\sim C2BA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N0AA \\sim C8AA \\sim C9AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N2AA \\sim C6AA \\sim C7AA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C91 \\sim C9BA \\sim C7BA \\sim C8BA: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N6BA \\sim C6BA \\sim C5CA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C8BA: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C81 \\sim C1BA \\sim C4BA \\sim C5BA: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl4)=Sof(C145)=Sof(C146)=Sof(H146)=Sof(C147)=Sof(H147)=Sof(C148)=
 Sof(H148)=Sof(C149)=Sof(H149)=Sof(C150)=Sof(H150)=Sof(Cl0A)=Sof(C0AA)=
 Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=Sof(C4AA)=
 Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(Zn0A)=Sof(N1AA)=Sof(C0BA)=Sof(C2BA)=
 Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(1)
 Sof(C133)=Sof(C134)=Sof(H134)=Sof(C135)=Sof(H135)=Sof(C136)=Sof(H136)=
 Sof(C137)=Sof(H137)=Sof(C138)=Sof(H138)=Sof(Cl2)=Sof(Zn2)=Sof(Cl3)=Sof(C139)=
 Sof(C140)=Sof(H140)=Sof(C141)=Sof(H141)=Sof(C142)=Sof(H142)=Sof(C143)=
 Sof(H143)=Sof(C144)=Sof(H144)=Sof(N2AA)=Sof(C6AA)=Sof(C7AA)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(N0AA)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9AA)=FVAR(1)
 Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C4BA)=Sof(H4BA)=Sof(H4BB)=
 Sof(H4BC)=Sof(C5BA)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(2)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2)
 Sof(C9BA)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C7BA)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=Sof(C8BA)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(3)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(3)
 Sof(C3CA)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=Sof(C1CA)=Sof(C2CA)=Sof(H2CA)=
 Sof(H2CB)=Sof(H2CC)=Sof(C0CA)=Sof(H0CA)=Sof(H0CB)=Sof(H0CC)=1-FVAR(4)
 Sof(C95)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(4)
 Sof(C127)=Sof(C128)=Sof(H128)=Sof(C129)=Sof(H129)=Sof(C130)=Sof(H130)=
 Sof(C131)=Sof(H131)=Sof(C132)=Sof(H132)=Sof(Cl1)=FVAR(5)
 Sof(N6BA)=Sof(C6BA)=Sof(C5CA)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C23(H23),
 C27(H27), C28(H28), C32(H32), C33(H33), C37(H37), C38(H38), C44(H44), C46(H46),
  C48(H48), C58(H58), C60(H60), C62(H62), C72(H72), C74(H74), C76(H76),
 C86(H86), C88(H88), C90(H90), C100(H100), C102(H102), C104(H104), C114(H114),
 C116(H116), C118(H118), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132), C134(H134), C135(H135), C136(H136), C137(H137), C138(H138),
 C140(H140), C141(H141), C142(H142), C143(H143), C144(H144), C146(H146),
 C147(H147), C148(H148), C149(H149), C150(H150), C1AA(H1AA), C2AA(H2AA),
 C3AA(H3AA), C4AA(H4AA), C5AA(H5AA)
5.b Fitted hexagon refined as free rotating group:
 C139(C140,C141,C142,C143,C144), C145(C146,C147,C148,C149,C150), C0AA(C1AA,
 C2AA,C3AA,C4AA,C5AA)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C106(H10A,H10B,H10C), C107(H10D,H10E,
 H10F), C108(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F),
 C112(H11G,H11H,H11I), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C122(H12G,
 H12H,H12I), C124(H12J,H12K,H12L), C125(H12M,H12N,H12O), C126(H12P,H12Q,H12R),
 C7AA(H7AA,H7AB,H7AC), C1BA(H1BA,H1BB,H1BC), C4BA(H4BA,H4BB,H4BC), C5BA(H5BA,
 H5BB,H5BC), C9BA(H9BA,H9BB,H9BC), C7BA(H7BA,H7BB,H7BC), C8BA(H8BA,H8BB,H8BC),
 C3CA(H3CA,H3CB,H3CC), C2CA(H2CA,H2CB,H2CC), C0CA(H0CA,H0CB,H0CC), C8AA(H8AA,
 H8AB,H8AC), C2BA(H2BA,H2BB,H2BC), C5CA(H5CA,H5CB,H5CC)
;
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.45695(14) 0.51710(6) 0.56621(12) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.53699(14) 0.52568(6) 0.60034(12) 0.0178(5) Uani 1 1 d . . . . .
C3 C 0.57141(14) 0.49897(6) 0.63821(13) 0.0190(5) Uani 1 1 d . . . . .
H3 H 0.623256 0.497026 0.664066 0.023 Uiso 1 1 calc R . . . .
C4 C 0.51260(14) 0.47409(6) 0.63093(13) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.52231(14) 0.44397(6) 0.66896(13) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.46168(14) 0.42139(6) 0.66492(13) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.46616(15) 0.39336(6) 0.71339(14) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.508891 0.386857 0.750997 0.028 Uiso 1 1 calc R . . . .
C8 C 0.39614(15) 0.37840(6) 0.69346(14) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.381664 0.359799 0.715233 0.028 Uiso 1 1 calc R . . . .
C9 C 0.34845(15) 0.39662(6) 0.63243(13) 0.0202(5) Uani 1 1 d . . . . .
C10 C 0.27323(14) 0.38788(6) 0.59325(13) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.22588(14) 0.40513(6) 0.53342(13) 0.0202(5) Uani 1 1 d . . . . .
C12 C 0.14844(15) 0.39549(6) 0.49398(15) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.122393 0.376827 0.502640 0.031 Uiso 1 1 calc R . . . .
C13 C 0.12088(15) 0.41870(6) 0.44207(14) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.072367 0.418945 0.408179 0.030 Uiso 1 1 calc R . . . .
C14 C 0.18091(14) 0.44308(6) 0.44908(13) 0.0202(5) Uani 1 1 d . . . . .
C15 C 0.17187(14) 0.47293(6) 0.40958(13) 0.0197(5) Uani 1 1 d . . . . .
C16 C 0.22603(14) 0.49847(6) 0.42377(13) 0.0195(5) Uani 1 1 d . . . . .
C17 C 0.21521(15) 0.52994(6) 0.38702(14) 0.0227(5) Uani 1 1 d . . . . .
H17 H 0.172768 0.536386 0.349030 0.027 Uiso 1 1 calc R . . . .
C18 C 0.27855(14) 0.54835(6) 0.41832(14) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.287324 0.569876 0.406427 0.026 Uiso 1 1 calc R . . . .
C19 C 0.32986(14) 0.52808(6) 0.47376(13) 0.0187(5) Uani 1 1 d . . . . .
C20 C 0.40318(14) 0.53742(5) 0.51795(13) 0.0176(5) Uani 1 1 d . . . . .
C21 C 0.49720(14) 0.59687(6) 0.64866(13) 0.0174(5) Uani 1 1 d . . . . .
C22 C 0.43405(14) 0.59366(5) 0.58204(13) 0.0178(5) Uani 1 1 d . . . . .
C23 C 0.38011(14) 0.61633(6) 0.58732(13) 0.0195(5) Uani 1 1 d . . . . .
H23 H 0.333347 0.620267 0.552315 0.023 Uiso 1 1 calc R . . . .
C24 C 0.40870(14) 0.63309(6) 0.65699(13) 0.0189(5) Uani 1 1 d . . . . .
C25 C 0.37132(14) 0.65941(6) 0.68145(13) 0.0197(5) Uani 1 1 d . . . . .
C26 C 0.39887(14) 0.67645(6) 0.74858(13) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.35760(15) 0.70202(6) 0.77491(14) 0.0253(5) Uani 1 1 d . . . . .
H27 H 0.309112 0.710223 0.750535 0.030 Uiso 1 1 calc R . . . .
C28 C 0.40214(15) 0.71187(6) 0.84134(14) 0.0247(5) Uani 1 1 d . . . . .
H28 H 0.389996 0.728013 0.871558 0.030 Uiso 1 1 calc R . . . .
C29 C 0.47236(15) 0.69267(6) 0.85692(13) 0.0204(5) Uani 1 1 d . . . . .
C30 C 0.53406(15) 0.69540(6) 0.92131(13) 0.0205(5) Uani 1 1 d . . . . .
C31 C 0.60199(15) 0.67645(6) 0.93664(13) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.66721(16) 0.68063(6) 1.00069(14) 0.0258(5) Uani 1 1 d . . . . .
H32 H 0.670464 0.695210 1.039671 0.031 Uiso 1 1 calc R . . . .
C33 C 0.72232(16) 0.65954(6) 0.99350(14) 0.0255(5) Uani 1 1 d . . . . .
H33 H 0.770771 0.656758 1.026636 0.031 Uiso 1 1 calc R . . . .
C34 C 0.69227(15) 0.64199(6) 0.92467(14) 0.0225(5) Uani 1 1 d . . . . .
C35 C 0.73426(15) 0.61888(6) 0.89581(14) 0.0236(5) Uani 1 1 d . . . . .
C36 C 0.70745(15) 0.60203(6) 0.82859(15) 0.0248(5) Uani 1 1 d . . . . .
C37 C 0.75259(15) 0.57947(7) 0.79728(16) 0.0315(6) Uani 1 1 d . . . . .
H37 H 0.803457 0.573119 0.818658 0.038 Uiso 1 1 calc R . . . .
C38 C 0.70705(15) 0.56937(7) 0.73124(16) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.720581 0.554804 0.698487 0.036 Uiso 1 1 calc R . . . .
C39 C 0.63348(14) 0.58547(6) 0.72125(14) 0.0217(5) Uani 1 1 d . . . . .
C40 C 0.56862(14) 0.58126(6) 0.66042(13) 0.0180(5) Uani 1 1 d . . . . .
C41 C 0.57668(13) 0.55788(6) 0.60102(13) 0.0179(5) Uani 1 1 d . . . . .
C42 C 0.42429(13) 0.57300(6) 0.51361(13) 0.0178(5) Uani 1 1 d . . . . .
C43 C 0.60052(14) 0.43546(6) 0.71746(13) 0.0216(5) Uani 1 1 d . . . . .
C44 C 0.63543(15) 0.40609(6) 0.70737(13) 0.0226(5) Uani 1 1 d . . . . .
H44 H 0.608371 0.391301 0.672066 0.027 Uiso 1 1 calc R . . . .
C45 C 0.71066(16) 0.39817(6) 0.74922(15) 0.0264(5) Uani 1 1 d . . . . .
C46 C 0.74970(16) 0.42086(7) 0.80132(16) 0.0316(6) Uani 1 1 d . . . . .
H46 H 0.800240 0.416365 0.828173 0.038 Uiso 1 1 calc R . . . .
C47 C 0.71545(16) 0.45025(7) 0.81470(15) 0.0297(6) Uani 1 1 d . . . . .
C48 C 0.64025(16) 0.45710(6) 0.77330(14) 0.0259(5) Uani 1 1 d . . . . .
H48 H 0.616041 0.476168 0.782652 0.031 Uiso 1 1 calc R . . . .
C49 C 0.74645(17) 0.36516(7) 0.73539(17) 0.0343(6) Uani 1 1 d . . . . .
C50 C 0.6916(2) 0.33710(8) 0.7452(2) 0.0463(8) Uani 1 1 d . . . . .
H50A H 0.685597 0.337632 0.794722 0.069 Uiso 1 1 calc GR . . . .
H50B H 0.713342 0.316430 0.736641 0.069 Uiso 1 1 calc GR . . . .
H50C H 0.642081 0.339879 0.710136 0.069 Uiso 1 1 calc GR . . . .
C51 C 0.8257(2) 0.35929(9) 0.7885(2) 0.0597(11) Uani 1 1 d . . . . .
H51A H 0.861055 0.375779 0.781065 0.090 Uiso 1 1 calc GR . . . .
H51B H 0.844222 0.338069 0.779325 0.090 Uiso 1 1 calc GR . . . .
H51C H 0.821732 0.360330 0.838788 0.090 Uiso 1 1 calc GR . . . .
C52 C 0.7540(2) 0.36412(8) 0.65532(19) 0.0424(8) Uani 1 1 d . . . . .
H52A H 0.704346 0.368192 0.621351 0.064 Uiso 1 1 calc GR . . . .
H52B H 0.772245 0.342923 0.645484 0.064 Uiso 1 1 calc GR . . . .
H52C H 0.789977 0.380575 0.649081 0.064 Uiso 1 1 calc GR . . . .
C53 C 0.76218(18) 0.47508(8) 0.87144(17) 0.0389(7) Uani 1 1 d . . . . .
C54 C 0.7104(2) 0.50204(9) 0.8891(2) 0.0516(9) Uani 1 1 d . . . . .
H54A H 0.688363 0.514564 0.845044 0.077 Uiso 1 1 calc GR . . . .
H54B H 0.740644 0.516172 0.926877 0.077 Uiso 1 1 calc GR . . . .
H54C H 0.669635 0.492301 0.906472 0.077 Uiso 1 1 calc GR . . . .
C55 C 0.82311(19) 0.49076(8) 0.8374(2) 0.0444(8) Uani 1 1 d . . . . .
H55A H 0.856056 0.474001 0.826577 0.067 Uiso 1 1 calc GR . . . .
H55B H 0.853685 0.506067 0.872110 0.067 Uiso 1 1 calc GR . . . .
H55C H 0.797567 0.502001 0.792462 0.067 Uiso 1 1 calc GR . . . .
C56 C 0.8027(2) 0.45734(9) 0.94426(18) 0.0502(9) Uani 1 1 d . . . . .
H56A H 0.764432 0.448279 0.966128 0.075 Uiso 1 1 calc GR . . . .
H56B H 0.834287 0.472636 0.978165 0.075 Uiso 1 1 calc GR . . . .
H56C H 0.834577 0.440047 0.933839 0.075 Uiso 1 1 calc GR . . . .
C57 C 0.23956(14) 0.35716(6) 0.61590(14) 0.0219(5) Uani 1 1 d . . . . .
C58 C 0.23732(16) 0.32881(6) 0.57438(14) 0.0264(5) Uani 1 1 d . . . . .
H58 H 0.259138 0.328880 0.534384 0.032 Uiso 1 1 calc R . . . .
C59 C 0.20314(18) 0.30030(7) 0.59136(15) 0.0308(6) Uani 1 1 d . . . . .
C60 C 0.17143(17) 0.30124(7) 0.65232(16) 0.0323(6) Uani 1 1 d . . . . .
H60 H 0.148472 0.282368 0.664565 0.039 Uiso 1 1 calc R . . . .
C61 C 0.17278(16) 0.32923(7) 0.69549(15) 0.0289(6) Uani 1 1 d . . . . .
C62 C 0.20779(16) 0.35718(6) 0.67658(14) 0.0258(5) Uani 1 1 d . . . . .
H62 H 0.210053 0.376123 0.704749 0.031 Uiso 1 1 calc R . . . .
C63 C 0.1974(2) 0.26904(8) 0.5447(2) 0.0490(9) Uani 1 1 d . . . . .
C64 C 0.1112(3) 0.26370(13) 0.5037(3) 0.0910(18) Uani 1 1 d . . . . .
H64A H 0.081853 0.260592 0.539427 0.136 Uiso 1 1 calc GR . . . .
H64B H 0.106217 0.244663 0.472612 0.136 Uiso 1 1 calc GR . . . .
H64C H 0.091906 0.282516 0.473669 0.136 Uiso 1 1 calc GR . . . .
C65 C 0.2287(4) 0.23988(9) 0.5946(3) 0.0914(19) Uani 1 1 d . . . . .
H65A H 0.282197 0.243532 0.619511 0.137 Uiso 1 1 calc GR . . . .
H65B H 0.223905 0.220391 0.564960 0.137 Uiso 1 1 calc GR . . . .
H65C H 0.199692 0.237350 0.630737 0.137 Uiso 1 1 calc GR . . . .
C66 C 0.2424(3) 0.27131(8) 0.4856(2) 0.0523(9) Uani 1 1 d . . . . .
H66A H 0.221877 0.288842 0.451872 0.078 Uiso 1 1 calc GR . . . .
H66B H 0.237624 0.251052 0.458668 0.078 Uiso 1 1 calc GR . . . .
H66C H 0.296048 0.275468 0.509233 0.078 Uiso 1 1 calc GR . . . .
C67 C 0.13585(19) 0.32859(8) 0.76145(17) 0.0392(7) Uani 1 1 d . . . . .
C68 C 0.1739(2) 0.30244(8) 0.81709(17) 0.0410(7) Uani 1 1 d . . . . .
H68A H 0.165631 0.281321 0.793721 0.061 Uiso 1 1 calc GR . . . .
H68B H 0.151688 0.302809 0.858566 0.061 Uiso 1 1 calc GR . . . .
H68C H 0.228449 0.306669 0.834123 0.061 Uiso 1 1 calc GR . . . .
C69 C 0.0498(2) 0.3208(2) 0.7322(2) 0.110(3) Uani 1 1 d . . . . .
H69A H 0.023818 0.338930 0.703491 0.165 Uiso 1 1 calc GR . . . .
H69B H 0.028116 0.316881 0.773221 0.165 Uiso 1 1 calc GR . . . .
H69C H 0.043484 0.301588 0.701420 0.165 Uiso 1 1 calc GR . . . .
C70 C 0.1479(4) 0.36109(10) 0.8043(3) 0.090(2) Uani 1 1 d . . . . .
H70A H 0.202247 0.365782 0.821061 0.135 Uiso 1 1 calc GR . . . .
H70B H 0.126731 0.359442 0.846289 0.135 Uiso 1 1 calc GR . . . .
H70C H 0.122276 0.378383 0.772224 0.135 Uiso 1 1 calc GR . . . .
C71 C 0.09420(14) 0.47784(6) 0.35573(13) 0.0210(5) Uani 1 1 d . . . . .
C72 C 0.06874(15) 0.45701(6) 0.29475(13) 0.0218(5) Uani 1 1 d . . . . .
H72 H 0.103751 0.442866 0.281880 0.026 Uiso 1 1 calc R . . . .
C73 C -0.00840(15) 0.45708(6) 0.25280(14) 0.0237(5) Uani 1 1 d . . . . .
C74 C -0.05903(15) 0.47898(7) 0.27225(15) 0.0300(6) Uani 1 1 d . . . . .
H74 H -0.110711 0.478933 0.245212 0.036 Uiso 1 1 calc R . . . .
C75 C -0.03490(16) 0.50121(7) 0.33137(15) 0.0295(6) Uani 1 1 d . . . . .
C76 C 0.04220(15) 0.50028(6) 0.37211(14) 0.0239(5) Uani 1 1 d . . . . .
H76 H 0.059563 0.514916 0.411140 0.029 Uiso 1 1 calc R . . . .
C77 C -0.03597(16) 0.43155(7) 0.19065(14) 0.0279(6) Uani 1 1 d . . . . .
C78 C 0.0118(2) 0.43412(11) 0.1352(2) 0.0601(11) Uani 1 1 d . . . . .
H78A H 0.007686 0.455901 0.115193 0.090 Uiso 1 1 calc GR . . . .
H78B H -0.007007 0.418698 0.095772 0.090 Uiso 1 1 calc GR . . . .
H78C H 0.064913 0.429412 0.159563 0.090 Uiso 1 1 calc GR . . . .
C79 C -0.0300(4) 0.39799(9) 0.2259(2) 0.0861(19) Uani 1 1 d . . . . .
H79A H 0.023063 0.393504 0.251110 0.129 Uiso 1 1 calc GR . . . .
H79B H -0.048443 0.381794 0.188043 0.129 Uiso 1 1 calc GR . . . .
H79C H -0.060739 0.397341 0.260857 0.129 Uiso 1 1 calc GR . . . .
C80 C -0.1202(2) 0.43698(12) 0.1467(2) 0.0704(14) Uani 1 1 d . . . . .
H80A H -0.152570 0.437404 0.180332 0.106 Uiso 1 1 calc GR . . . .
H80B H -0.136370 0.419481 0.111710 0.106 Uiso 1 1 calc GR . . . .
H80C H -0.124570 0.457452 0.120682 0.106 Uiso 1 1 calc GR . . . .
C81 C -0.09294(18) 0.52317(9) 0.35617(17) 0.0444(8) Uani 1 1 d D U . . .
C82 C -0.1026(4) 0.5136(2) 0.4260(3) 0.0470(18) Uani 0.625(9) 1 d . . P A 1
H82A H -0.120086 0.491348 0.423522 0.071 Uiso 0.625(9) 1 calc GR . P A 1
H82B H -0.140218 0.527592 0.438915 0.071 Uiso 0.625(9) 1 calc GR . P A 1
H82C H -0.054110 0.515551 0.463093 0.071 Uiso 0.625(9) 1 calc GR . P A 1
C83 C -0.0573(4) 0.56075(14) 0.3637(4) 0.0489(18) Uani 0.625(9) 1 d . . P A 1
H83A H -0.007454 0.560922 0.399104 0.073 Uiso 0.625(9) 1 calc GR . P A 1
H83B H -0.091592 0.575237 0.380158 0.073 Uiso 0.625(9) 1 calc GR . P A 1
H83C H -0.052144 0.567912 0.316276 0.073 Uiso 0.625(9) 1 calc GR . P A 1
C84 C -0.1707(8) 0.5275(4) 0.2988(8) 0.046(3) Uani 0.625(9) 1 d . . P A 1
H84A H -0.162304 0.535230 0.253041 0.069 Uiso 0.625(9) 1 calc GR . P A 1
H84B H -0.201521 0.543036 0.316851 0.069 Uiso 0.625(9) 1 calc GR . P A 1
H84C H -0.197181 0.506801 0.290478 0.069 Uiso 0.625(9) 1 calc GR . P A 1
C85 C 0.29763(14) 0.67120(6) 0.62831(14) 0.0230(5) Uani 1 1 d . . . . .
C86 C 0.23275(15) 0.65119(7) 0.60893(15) 0.0278(6) Uani 1 1 d . . . . .
H86 H 0.233111 0.631132 0.632634 0.033 Uiso 1 1 calc R . . . .
C87 C 0.16727(17) 0.66079(8) 0.55451(18) 0.0391(7) Uani 1 1 d . . . . .
C88 C 0.16810(18) 0.69149(9) 0.5219(2) 0.0468(8) Uani 1 1 d . . . . .
H88 H 0.124597 0.698153 0.485354 0.056 Uiso 1 1 calc R . . . .
C89 C 0.23093(19) 0.71243(8) 0.5415(2) 0.0426(8) Uani 1 1 d . . . . .
C90 C 0.29642(16) 0.70158(7) 0.59521(16) 0.0302(6) Uani 1 1 d . . . . .
H90 H 0.339831 0.714991 0.608869 0.036 Uiso 1 1 calc R . . . .
C91 C 0.0961(2) 0.63862(11) 0.5334(2) 0.0639(12) Uani 1 1 d D U . . .
C92 C 0.0485(13) 0.6400(6) 0.4607(12) 0.091(7) Uani 0.492(14) 1 d . U P B 1
H92A H 0.027889 0.661744 0.450485 0.136 Uiso 0.492(14) 1 calc GR . P B 1
H92B H 0.006756 0.624692 0.455198 0.136 Uiso 0.492(14) 1 calc GR . P B 1
H92C H 0.078229 0.634612 0.426416 0.136 Uiso 0.492(14) 1 calc GR . P B 1
C93 C 0.0406(5) 0.6511(3) 0.5898(5) 0.047(2) Uani 0.492(14) 1 d . . P B 1
H93A H 0.070797 0.650400 0.640628 0.070 Uiso 0.492(14) 1 calc GR . P B 1
H93B H -0.003213 0.636804 0.583416 0.070 Uiso 0.492(14) 1 calc GR . P B 1
H93C H 0.023050 0.673072 0.577109 0.070 Uiso 0.492(14) 1 calc GR . P B 1
C94 C 0.1090(5) 0.6035(2) 0.5606(8) 0.070(4) Uani 0.492(14) 1 d . . P B 1
H94A H 0.143713 0.592841 0.536741 0.105 Uiso 0.492(14) 1 calc GR . P B 1
H94B H 0.060440 0.592091 0.548855 0.105 Uiso 0.492(14) 1 calc GR . P B 1
H94C H 0.131031 0.603378 0.613415 0.105 Uiso 0.492(14) 1 calc GR . P B 1
C95 C 0.2283(5) 0.7469(2) 0.5128(5) 0.0449(17) Uani 0.720(9) 1 d . . P C 1
C96 C 0.1536(5) 0.7540(2) 0.4520(4) 0.065(2) Uani 0.720(9) 1 d . . P C 1
H96A H 0.148131 0.738317 0.412560 0.097 Uiso 0.720(9) 1 calc GR . P C 1
H96B H 0.155976 0.775654 0.432737 0.097 Uiso 0.720(9) 1 calc GR . P C 1
H96C H 0.109981 0.752401 0.472552 0.097 Uiso 0.720(9) 1 calc GR . P C 1
C97 C 0.2354(3) 0.77233(12) 0.5745(3) 0.0572(17) Uani 0.720(9) 1 d . . P C 1
H97A H 0.191535 0.770689 0.594675 0.086 Uiso 0.720(9) 1 calc GR . P C 1
H97B H 0.237325 0.793881 0.554521 0.086 Uiso 0.720(9) 1 calc GR . P C 1
H97C H 0.281954 0.768363 0.613094 0.086 Uiso 0.720(9) 1 calc GR . P C 1
C98 C 0.2962(6) 0.7506(2) 0.4770(5) 0.064(2) Uani 0.720(9) 1 d . . P C 1
H98A H 0.344200 0.747060 0.513897 0.096 Uiso 0.720(9) 1 calc GR . P C 1
H98B H 0.295733 0.772240 0.456786 0.096 Uiso 0.720(9) 1 calc GR . P C 1
H98C H 0.290955 0.734758 0.437918 0.096 Uiso 0.720(9) 1 calc GR . P C 1
C99 C 0.52854(15) 0.72099(6) 0.97720(13) 0.0221(5) Uani 1 1 d . . . . .
C100 C 0.52530(15) 0.75406(6) 0.95777(13) 0.0217(5) Uani 1 1 d . . . . .
H100 H 0.525017 0.759928 0.909558 0.026 Uiso 1 1 calc R . . . .
C101 C 0.52250(15) 0.77842(6) 1.00902(14) 0.0239(5) Uani 1 1 d . . . . .
C102 C 0.52501(16) 0.76865(7) 1.08186(14) 0.0278(6) Uani 1 1 d . . . . .
H102 H 0.523519 0.784644 1.116924 0.033 Uiso 1 1 calc R . . . .
C103 C 0.52960(17) 0.73613(7) 1.10327(14) 0.0293(6) Uani 1 1 d . . . . .
C104 C 0.53040(16) 0.71231(7) 1.04980(14) 0.0254(5) Uani 1 1 d . . . . .
H104 H 0.532191 0.690289 1.062890 0.030 Uiso 1 1 calc R . . . .
C105 C 0.51417(17) 0.81475(6) 0.98702(14) 0.0274(6) Uani 1 1 d . . . . .
C106 C 0.42957(19) 0.82473(7) 0.97852(19) 0.0396(7) Uani 1 1 d . . . . .
H10A H 0.396194 0.811631 0.940546 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.422924 0.847429 0.964938 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.416764 0.821355 1.024755 0.059 Uiso 1 1 calc GR . . . .
C107 C 0.5671(2) 0.83641(8) 1.04545(18) 0.0439(8) Uani 1 1 d . . . . .
H10D H 0.551067 0.835593 1.090577 0.066 Uiso 1 1 calc GR . . . .
H10E H 0.564198 0.858568 1.027735 0.066 Uiso 1 1 calc GR . . . .
H10F H 0.619435 0.828703 1.054851 0.066 Uiso 1 1 calc GR . . . .
C108 C 0.5320(2) 0.82122(7) 0.91224(17) 0.0400(7) Uani 1 1 d . . . . .
H10G H 0.583687 0.814104 0.914784 0.060 Uiso 1 1 calc GR . . . .
H10H H 0.527475 0.844237 0.901433 0.060 Uiso 1 1 calc GR . . . .
H10I H 0.495964 0.809375 0.873740 0.060 Uiso 1 1 calc GR . . . .
C109 C 0.5363(2) 0.72528(8) 1.18376(16) 0.0420(8) Uani 1 1 d . . . . .
C110 C 0.5325(4) 0.75463(12) 1.2339(2) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.568526 0.771089 1.227727 0.142 Uiso 1 1 calc GR . . . .
H11B H 0.545474 0.747626 1.284824 0.142 Uiso 1 1 calc GR . . . .
H11C H 0.481088 0.763541 1.220618 0.142 Uiso 1 1 calc GR . . . .
C111 C 0.4739(3) 0.70069(15) 1.1855(2) 0.0815(16) Uani 1 1 d . . . . .
H11D H 0.424065 0.710496 1.165594 0.122 Uiso 1 1 calc GR . . . .
H11E H 0.478910 0.694015 1.235887 0.122 Uiso 1 1 calc GR . . . .
H11F H 0.479195 0.681937 1.156242 0.122 Uiso 1 1 calc GR . . . .
C112 C 0.6158(2) 0.70963(9) 1.21514(18) 0.0515(9) Uani 1 1 d . . . . .
H11G H 0.620718 0.690816 1.185901 0.077 Uiso 1 1 calc GR . . . .
H11H H 0.621065 0.703031 1.265606 0.077 Uiso 1 1 calc GR . . . .
H11I H 0.655434 0.725219 1.213637 0.077 Uiso 1 1 calc GR . . . .
C113 C 0.81586(15) 0.61348(6) 0.94096(14) 0.0248(5) Uani 1 1 d . . . . .
C114 C 0.87188(15) 0.63693(7) 0.93845(16) 0.0282(6) Uani 1 1 d . . . . .
H114 H 0.859404 0.654146 0.904771 0.034 Uiso 1 1 calc R . . . .
C115 C 0.94652(16) 0.63480(7) 0.98602(16) 0.0285(6) Uani 1 1 d . . . . .
C116 C 0.96256(15) 0.60852(7) 1.03552(15) 0.0292(6) Uani 1 1 d . . . . .
H116 H 1.011658 0.607119 1.068167 0.035 Uiso 1 1 calc R . . . .
C117 C 0.90883(15) 0.58428(6) 1.03854(14) 0.0264(6) Uani 1 1 d . . . . .
C118 C 0.83467(15) 0.58736(6) 0.98992(15) 0.0258(5) Uani 1 1 d . . . . .
H118 H 0.797393 0.571593 0.990534 0.031 Uiso 1 1 calc R . . . .
C119 C 1.00735(17) 0.66141(7) 0.98833(18) 0.0358(7) Uani 1 1 d . . . . .
C120 C 0.9841(2) 0.68382(9) 0.9204(2) 0.0507(9) Uani 1 1 d . . . . .
H12A H 0.974647 0.670866 0.876025 0.076 Uiso 1 1 calc GR . . . .
H12B H 1.025054 0.699093 0.921448 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.937888 0.695560 0.921246 0.076 Uiso 1 1 calc GR . . . .
C121 C 1.01467(18) 0.68173(8) 1.0593(2) 0.0430(8) Uani 1 1 d . . . . .
H12D H 0.965387 0.691197 1.058434 0.064 Uiso 1 1 calc GR . . . .
H12E H 1.051972 0.698861 1.061812 0.064 Uiso 1 1 calc GR . . . .
H12F H 1.031222 0.667819 1.102075 0.064 Uiso 1 1 calc GR . . . .
C122 C 1.08593(17) 0.64606(8) 0.9904(2) 0.0419(8) Uani 1 1 d . . . . .
H12G H 1.101118 0.631560 1.032202 0.063 Uiso 1 1 calc GR . . . .
H12H H 1.123945 0.663043 0.994829 0.063 Uiso 1 1 calc GR . . . .
H12I H 1.081956 0.633980 0.945416 0.063 Uiso 1 1 calc GR . . . .
C123 C 0.93067(17) 0.55486(7) 1.09053(16) 0.0319(6) Uani 1 1 d . . . . .
C124 C 0.97100(19) 0.52966(7) 1.05249(17) 0.0377(7) Uani 1 1 d . . . . .
H12J H 0.936515 0.523215 1.005947 0.057 Uiso 1 1 calc GR . . . .
H12K H 0.984925 0.510800 1.083881 0.057 Uiso 1 1 calc GR . . . .
H12L H 1.016780 0.539224 1.043837 0.057 Uiso 1 1 calc GR . . . .
C125 C 0.8595(2) 0.53856(9) 1.1054(2) 0.0480(8) Uani 1 1 d . . . . .
H12M H 0.830665 0.554475 1.124943 0.072 Uiso 1 1 calc GR . . . .
H12N H 0.875579 0.521176 1.140734 0.072 Uiso 1 1 calc GR . . . .
H12O H 0.827463 0.529802 1.059852 0.072 Uiso 1 1 calc GR . . . .
C126 C 0.9860(2) 0.56457(8) 1.16542(17) 0.0458(8) Uani 1 1 d . . . . .
H12P H 1.034029 0.572104 1.157627 0.069 Uiso 1 1 calc GR . . . .
H12Q H 0.995551 0.545918 1.197879 0.069 Uiso 1 1 calc GR . . . .
H12R H 0.963124 0.581763 1.187542 0.069 Uiso 1 1 calc GR . . . .
C127 C 0.3216(3) 0.63600(11) -0.0326(3) 0.0505(11) Uani 0.819(4) 1 d . . P D 1
C128 C 0.3111(3) 0.62295(12) 0.0329(3) 0.0507(11) Uani 0.819(4) 1 d . . P D 1
H128 H 0.262302 0.622254 0.041392 0.061 Uiso 0.819(4) 1 calc R . P D 1
C129 C 0.3748(3) 0.61113(12) 0.0846(2) 0.0515(11) Uani 0.819(4) 1 d . . P D 1
H129 H 0.368855 0.601743 0.128092 0.062 Uiso 0.819(4) 1 calc R . P D 1
C130 C 0.4473(3) 0.61295(13) 0.0730(3) 0.0588(13) Uani 0.819(4) 1 d . . P D 1
H130 H 0.490171 0.605535 0.109349 0.071 Uiso 0.819(4) 1 calc R . P D 1
C131 C 0.4565(3) 0.62568(13) 0.0079(3) 0.0601(13) Uani 0.819(4) 1 d . . P D 1
H131 H 0.505414 0.626206 -0.000453 0.072 Uiso 0.819(4) 1 calc R . P D 1
C132 C 0.3952(3) 0.63742(12) -0.0438(3) 0.0568(13) Uani 0.819(4) 1 d . . P D 1
H132 H 0.402040 0.646522 -0.087285 0.068 Uiso 0.819(4) 1 calc R . P D 1
C133 C 0.8737(5) 0.6920(2) 0.7062(7) 0.058(3) Uani 0.614(2) 1 d . . P E 1
C134 C 0.8258(5) 0.70222(15) 0.7412(3) 0.0594(18) Uani 0.614(2) 1 d . . P E 1
H134 H 0.835803 0.721109 0.770005 0.071 Uiso 0.614(2) 1 calc R . P E 1
C135 C 0.7585(4) 0.68438(16) 0.7351(3) 0.0517(15) Uani 0.614(2) 1 d . . P E 1
H135 H 0.722055 0.691679 0.758813 0.062 Uiso 0.614(2) 1 calc R . P E 1
C136 C 0.7456(3) 0.65627(13) 0.6946(3) 0.0388(12) Uani 0.614(2) 1 d . . P E 1
H136 H 0.700711 0.644310 0.691709 0.047 Uiso 0.614(2) 1 calc R . P E 1
C137 C 0.7961(5) 0.64565(17) 0.6590(5) 0.047(2) Uani 0.614(2) 1 d . . P E 1
H137 H 0.785301 0.626545 0.631076 0.057 Uiso 0.614(2) 1 calc R . P E 1
C138 C 0.8649(4) 0.66234(16) 0.6624(4) 0.0443(14) Uani 0.614(2) 1 d . . P E 1
H138 H 0.901468 0.655093 0.638809 0.053 Uiso 0.614(2) 1 calc R . P E 1
Cl1 Cl 0.24232(8) 0.65017(4) -0.10107(8) 0.0663(5) Uani 0.819(4) 1 d . . P D 1
Cl2 Cl 0.9663(2) 0.71036(10) 0.71157(14) 0.1009(10) Uani 0.614(2) 1 d . . P E 1
N1 N 0.44422(11) 0.48552(5) 0.58462(11) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.38907(12) 0.42302(5) 0.61645(11) 0.0190(4) Uani 1 1 d . . . . .
N3 N 0.24444(12) 0.43407(5) 0.50456(11) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.29681(11) 0.49794(5) 0.47616(11) 0.0182(4) Uani 1 1 d . . . . .
N5 N 0.48003(12) 0.62073(5) 0.69332(11) 0.0182(4) Uani 1 1 d . . . . .
N6 N 0.46843(12) 0.67088(5) 0.79966(11) 0.0191(4) Uani 1 1 d . . . . .
N7 N 0.61831(12) 0.65242(5) 0.89165(11) 0.0204(4) Uani 1 1 d . . . . .
N8 N 0.63505(12) 0.60518(5) 0.78098(11) 0.0209(4) Uani 1 1 d . . . . .
O1 O 0.61715(10) 0.56465(4) 0.55988(9) 0.0211(4) Uani 1 1 d . . . . .
O2 O 0.42493(10) 0.58614(4) 0.45551(9) 0.0238(4) Uani 1 1 d . . . . .
Zn1 Zn 0.34852(2) 0.45775(2) 0.53538(2) 0.01676(8) Uani 1 1 d . . . . .
Zn2 Zn 0.54289(9) 0.63212(3) 0.79889(9) 0.0161(2) Uani 0.614(2) 1 d . . P E 1
Cl3 Cl 0.48402(19) 0.49553(8) 0.8484(2) 0.1263(12) Uani 0.614(2) 1 d D . P E 1
C139 C 0.4252(4) 0.46631(14) 0.8731(4) 0.094(3) Uani 0.614(2) 1 d D . P E 1
C140 C 0.3777(4) 0.44691(19) 0.8185(3) 0.084(3) Uani 0.614(2) 1 d G . P E 1
H140 H 0.376835 0.449926 0.768922 0.101 Uiso 0.614(2) 1 calc R . P E 1
C141 C 0.3314(4) 0.42301(18) 0.8380(4) 0.103(5) Uani 0.614(2) 1 d G . P E 1
H141 H 0.299618 0.410029 0.801461 0.124 Uiso 0.614(2) 1 calc R . P E 1
C142 C 0.3327(4) 0.41850(16) 0.9121(5) 0.087(3) Uani 0.614(2) 1 d G . P E 1
H142 H 0.301702 0.402509 0.925165 0.104 Uiso 0.614(2) 1 calc R . P E 1
C143 C 0.3802(4) 0.43790(19) 0.9667(3) 0.095(4) Uani 0.614(2) 1 d G . P E 1
H143 H 0.381003 0.434885 1.016332 0.114 Uiso 0.614(2) 1 calc R . P E 1
C144 C 0.4264(4) 0.46180(17) 0.9472(4) 0.104(3) Uani 0.614(2) 1 d G . P E 1
H144 H 0.458221 0.474782 0.983795 0.124 Uiso 0.614(2) 1 calc R . P E 1
Cl4 Cl 0.3538(3) 0.51643(9) 0.9439(2) 0.1090(16) Uani 0.386(2) 1 d D . P E 2
C145 C 0.3575(5) 0.47642(16) 0.9221(4) 0.065(3) Uani 0.386(2) 1 d D U P E 2
C146 C 0.3491(5) 0.4673(2) 0.8486(4) 0.059(3) Uani 0.386(2) 1 d G U P E 2
H146 H 0.344890 0.483293 0.812246 0.070 Uiso 0.386(2) 1 calc R . P E 2
C147 C 0.3472(6) 0.4344(2) 0.8296(5) 0.090(5) Uani 0.386(2) 1 d G U P E 2
H147 H 0.341591 0.428285 0.780421 0.108 Uiso 0.386(2) 1 calc R . P E 2
C148 C 0.3535(6) 0.41050(16) 0.8840(7) 0.083(4) Uani 0.386(2) 1 d G U P E 2
H148 H 0.352212 0.388454 0.871206 0.099 Uiso 0.386(2) 1 calc R . P E 2
C149 C 0.3619(6) 0.4196(2) 0.9574(6) 0.077(4) Uani 0.386(2) 1 d G U P E 2
H149 H 0.366133 0.403630 0.993817 0.092 Uiso 0.386(2) 1 calc R . P E 2
C150 C 0.3639(6) 0.4526(2) 0.9765(4) 0.081(4) Uani 0.386(2) 1 d G U P E 2
H150 H 0.369432 0.458638 1.025644 0.097 Uiso 0.386(2) 1 calc R . P E 2
Cl0A Cl 0.5236(3) 0.53866(17) 0.8337(3) 0.143(2) Uani 0.386(2) 1 d . U P E 2
C0AA C 0.4330(6) 0.5474(3) 0.7852(6) 0.101(3) Uani 0.386(2) 1 d . U P E 2
C1AA C 0.3921(8) 0.5726(3) 0.8075(5) 0.111(4) Uani 0.386(2) 1 d G U P E 2
H1AA H 0.415288 0.584978 0.849344 0.133 Uiso 0.386(2) 1 calc R . P E 2
C2AA C 0.3167(8) 0.5794(2) 0.7672(6) 0.095(4) Uani 0.386(2) 1 d G U P E 2
H2AA H 0.289350 0.596330 0.782141 0.113 Uiso 0.386(2) 1 calc R . P E 2
C3AA C 0.2821(6) 0.5610(3) 0.7046(6) 0.085(4) Uani 0.386(2) 1 d G U P E 2
H3AA H 0.231567 0.565561 0.677700 0.101 Uiso 0.386(2) 1 calc R . P E 2
C4AA C 0.3229(7) 0.5358(3) 0.6823(5) 0.086(4) Uani 0.386(2) 1 d G U P E 2
H4AA H 0.299722 0.523440 0.640460 0.103 Uiso 0.386(2) 1 calc R . P E 2
C5AA C 0.3983(7) 0.5290(3) 0.7226(6) 0.095(4) Uani 0.386(2) 1 d G U P E 2
H5AA H 0.425660 0.512087 0.707662 0.114 Uiso 0.386(2) 1 calc R . P E 2
N2AA N 0.4912(3) 0.59447(10) 0.8533(2) 0.0372(10) Uani 0.614(2) 1 d . U P E 1
C6AA C 0.4484(6) 0.5806(2) 0.8798(6) 0.094(2) Uani 0.614(2) 1 d D U P E 1
C7AA C 0.3917(9) 0.5611(3) 0.9152(9) 0.150(5) Uani 0.614(2) 1 d D U P E 1
H7AA H 0.359653 0.547054 0.878471 0.225 Uiso 0.614(2) 1 calc GR . P E 1
H7AB H 0.359698 0.576230 0.933074 0.225 Uiso 0.614(2) 1 calc GR . P E 1
H7AC H 0.421006 0.548124 0.955887 0.225 Uiso 0.614(2) 1 calc GR . P E 1
C1BA C -0.0576(6) 0.5463(3) 0.4150(7) 0.056(3) Uani 0.375(9) 1 d D U P A 3
H1BA H -0.029003 0.534450 0.457956 0.084 Uiso 0.375(9) 1 calc GR . P A 3
H1BB H -0.097280 0.559023 0.427600 0.084 Uiso 0.375(9) 1 calc GR . P A 3
H1BC H -0.023224 0.560533 0.398031 0.084 Uiso 0.375(9) 1 calc GR . P A 3
Zn0A Zn 0.55574(16) 0.63967(6) 0.78910(14) 0.0243(4) Uani 0.386(2) 1 d . . P E
2
C4BA C -0.1351(7) 0.4963(3) 0.4032(6) 0.046(2) Uani 0.375(9) 1 d D U P A 3
H4BA H -0.161581 0.479636 0.369762 0.069 Uiso 0.375(9) 1 calc GR . P A 3
H4BB H -0.171471 0.507769 0.423661 0.069 Uiso 0.375(9) 1 calc GR . P A 3
H4BC H -0.096054 0.486429 0.442567 0.069 Uiso 0.375(9) 1 calc GR . P A 3
C5BA C -0.1563(13) 0.5338(8) 0.2934(14) 0.042(4) Uani 0.375(9) 1 d D U P A 3
H5BA H -0.137245 0.549552 0.264385 0.062 Uiso 0.375(9) 1 calc GR . P A 3
H5BB H -0.196327 0.543662 0.311779 0.062 Uiso 0.375(9) 1 calc GR . P A 3
H5BC H -0.176981 0.515271 0.263070 0.062 Uiso 0.375(9) 1 calc GR . P A 3
C9BA C 0.1299(6) 0.6049(2) 0.5053(9) 0.094(5) Uani 0.508(14) 1 d D U P B 5
H9BA H 0.148257 0.609587 0.462552 0.142 Uiso 0.508(14) 1 calc GR . P B 5
H9BB H 0.089437 0.588808 0.492569 0.142 Uiso 0.508(14) 1 calc GR . P B 5
H9BC H 0.171757 0.596550 0.544463 0.142 Uiso 0.508(14) 1 calc GR . P B 5
C7BA C 0.0688(7) 0.6304(5) 0.5946(6) 0.092(5) Uani 0.508(14) 1 d D U P B 5
H7BA H 0.110315 0.621488 0.633136 0.138 Uiso 0.508(14) 1 calc GR . P B 5
H7BB H 0.028177 0.614509 0.580035 0.138 Uiso 0.508(14) 1 calc GR . P B 5
H7BC H 0.049047 0.649717 0.612712 0.138 Uiso 0.508(14) 1 calc GR . P B 5
C8BA C 0.0401(7) 0.6487(5) 0.4600(9) 0.062(4) Uani 0.508(14) 1 d D U P B 5
H8BA H 0.014709 0.668705 0.466718 0.092 Uiso 0.508(14) 1 calc GR . P B 5
H8BB H 0.002232 0.631786 0.443589 0.092 Uiso 0.508(14) 1 calc GR . P B 5
H8BC H 0.068271 0.651939 0.423330 0.092 Uiso 0.508(14) 1 calc GR . P B 5
C3CA C 0.3148(14) 0.7619(5) 0.5109(14) 0.058(5) Uani 0.280(9) 1 d . . P C 6
H3CA H 0.319226 0.770706 0.559510 0.087 Uiso 0.280(9) 1 calc GR . P C 6
H3CB H 0.315687 0.779427 0.476890 0.087 Uiso 0.280(9) 1 calc GR . P C 6
H3CC H 0.357258 0.747305 0.512667 0.087 Uiso 0.280(9) 1 calc GR . P C 6
C1CA C 0.2416(11) 0.7439(5) 0.4858(11) 0.039(4) Uani 0.280(9) 1 d . . P C 6
C2CA C 0.2339(9) 0.7353(4) 0.4030(7) 0.059(4) Uani 0.280(9) 1 d . . P C 6
H2CA H 0.273406 0.719914 0.399887 0.088 Uiso 0.280(9) 1 calc GR . P C 6
H2CB H 0.239544 0.754876 0.376370 0.088 Uiso 0.280(9) 1 calc GR . P C 6
H2CC H 0.183900 0.725855 0.381467 0.088 Uiso 0.280(9) 1 calc GR . P C 6
C0CA C 0.1753(12) 0.7655(6) 0.4919(17) 0.082(7) Uani 0.280(9) 1 d . . P C 6
H0CA H 0.127201 0.754403 0.470827 0.123 Uiso 0.280(9) 1 calc GR . P C 6
H0CB H 0.176638 0.785554 0.465619 0.123 Uiso 0.280(9) 1 calc GR . P C 6
H0CC H 0.179786 0.770167 0.543307 0.123 Uiso 0.280(9) 1 calc GR . P C 6
N0AA N 0.2516(9) 0.5742(3) 0.7266(10) 0.180(5) Uani 0.614(2) 1 d . U P E 1
C8AA C 0.3472(11) 0.5369(4) 0.6861(12) 0.170(7) Uani 0.614(2) 1 d . U P E 1
H8AA H 0.325996 0.536792 0.633154 0.255 Uiso 0.614(2) 1 calc GR . P E 1
H8AB H 0.346153 0.515096 0.705005 0.255 Uiso 0.614(2) 1 calc GR . P E 1
H8AC H 0.399588 0.544643 0.697872 0.255 Uiso 0.614(2) 1 calc GR . P E 1
C9AA C 0.3044(15) 0.5569(5) 0.7174(15) 0.200(7) Uani 0.614(2) 1 d . U P E 1
N1AA N 0.6293(7) 0.6788(3) 0.7420(6) 0.076(3) Uani 0.386(2) 1 d . U P E 2
C0BA C 0.6733(7) 0.6935(2) 0.7413(8) 0.073(3) Uani 0.386(2) 1 d . U P E 2
C2BA C 0.7249(11) 0.7166(5) 0.6964(12) 0.121(5) Uani 0.386(2) 1 d . U P E 2
H2BA H 0.697944 0.717878 0.644688 0.182 Uiso 0.386(2) 1 calc GR . P E 2
H2BB H 0.774790 0.706781 0.701681 0.182 Uiso 0.386(2) 1 calc GR . P E 2
H2BC H 0.731373 0.738202 0.717364 0.182 Uiso 0.386(2) 1 calc GR . P E 2
N6BA N 0.7539(13) 0.6277(6) 0.6367(11) 0.121(8) Uani 0.302(10) 1 d . U P F 2
C6BA C 0.829(2) 0.6474(11) 0.6746(18) 0.122(10) Uani 0.302(10) 1 d . U P F 2
C5CA C 0.8938(18) 0.6832(10) 0.7042(19) 0.120(11) Uani 0.302(10) 1 d . U P F 2
H5CA H 0.911655 0.690853 0.663012 0.180 Uiso 0.302(10) 1 calc GR . P F 2
H5CB H 0.937285 0.676819 0.744010 0.180 Uiso 0.302(10) 1 calc GR . P F 2
H5CC H 0.866039 0.700477 0.720888 0.180 Uiso 0.302(10) 1 calc GR . P F 2
O0AA O 0.9460(8) 0.7284(4) 0.7504(16) 0.167(14) Uani 0.311(15) 1 d . . . G 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C20 C1 C2 124.8(2) .
N1 C1 C2 109.2(2) .
N1 C1 C20 125.9(2) .
C1 C2 C41 129.1(2) .
C3 C2 C1 107.2(2) .
C3 C2 C41 123.6(2) .
C2 C3 H3 126.4 .
C2 C3 C4 107.3(2) .
C4 C3 H3 126.4 .
C5 C4 C3 125.3(2) .
N1 C4 C3 109.0(2) .
N1 C4 C5 125.6(2) .
C4 C5 C6 123.6(2) .
C4 C5 C43 118.7(2) .
C6 C5 C43 117.7(2) .
C5 C6 C7 124.6(2) .
N2 C6 C5 125.7(2) .
N2 C6 C7 109.6(2) .
C6 C7 H7 126.6 .
C8 C7 C6 106.9(2) .
C8 C7 H7 126.6 .
C7 C8 H8 126.4 .
C7 C8 C9 107.3(2) .
C9 C8 H8 126.4 .
C10 C9 C8 124.8(2) .
N2 C9 C8 109.8(2) .
N2 C9 C10 125.3(2) .
C9 C10 C11 125.8(2) .
C9 C10 C57 118.0(2) .
C11 C10 C57 116.2(2) .
C10 C11 C12 124.6(2) .
N3 C11 C10 125.9(2) .
N3 C11 C12 109.5(2) .
C11 C12 H12 126.5 .
C13 C12 C11 107.1(2) .
C13 C12 H12 126.5 .
C12 C13 H13 126.4 .
C12 C13 C14 107.2(2) .
C14 C13 H13 126.4 .
C15 C14 C13 124.6(2) .
N3 C14 C13 109.4(2) .
N3 C14 C15 125.7(2) .
C14 C15 C71 115.1(2) .
C16 C15 C14 124.5(2) .
C16 C15 C71 120.1(2) .
C15 C16 C17 124.9(2) .
N4 C16 C15 125.6(2) .
N4 C16 C17 109.4(2) .
C16 C17 H17 126.4 .
C18 C17 C16 107.2(2) .
C18 C17 H17 126.4 .
C17 C18 H18 126.5 .
C17 C18 C19 106.9(2) .
C19 C18 H18 126.5 .
C20 C19 C18 125.6(2) .
N4 C19 C18 109.8(2) .
N4 C19 C20 124.7(2) .
C1 C20 C19 126.3(2) .
C1 C20 C42 117.7(2) .
C19 C20 C42 116.0(2) .
C40 C21 C22 124.7(2) .
N5 C21 C22 109.7(2) .
N5 C21 C40 125.1(2) .
C21 C22 C42 132.0(2) .
C23 C22 C21 106.5(2) .
C23 C22 C42 121.2(2) .
C22 C23 H23 126.3 .
C22 C23 C24 107.4(2) .
C24 C23 H23 126.3 .
C25 C24 C23 124.8(2) .
N5 C24 C23 109.5(2) .
N5 C24 C25 125.6(2) .
C24 C25 C85 116.2(2) .
C26 C25 C24 125.7(2) .
C26 C25 C85 118.0(2) .
C25 C26 C27 125.0(2) .
N6 C26 C25 125.3(2) .
N6 C26 C27 109.7(2) .
C26 C27 H27 126.3 .
C28 C27 C26 107.4(2) .
C28 C27 H27 126.3 .
C27 C28 H28 126.4 .
C27 C28 C29 107.2(2) .
C29 C28 H28 126.4 .
C30 C29 C28 125.1(2) .
N6 C29 C28 109.3(2) .
N6 C29 C30 125.6(2) .
C29 C30 C31 124.9(2) .
C29 C30 C99 118.0(2) .
C31 C30 C99 117.1(2) .
C30 C31 C32 124.8(2) .
N7 C31 C30 125.6(2) .
N7 C31 C32 109.5(2) .
C31 C32 H32 126.4 .
C33 C32 C31 107.3(2) .
C33 C32 H32 126.4 .
C32 C33 H33 126.4 .
C32 C33 C34 107.2(2) .
C34 C33 H33 126.4 .
C35 C34 C33 124.4(2) .
N7 C34 C33 109.5(2) .
N7 C34 C35 126.1(2) .
C34 C35 C113 115.2(2) .
C36 C35 C34 125.7(2) .
C36 C35 C113 119.0(2) .
C35 C36 C37 125.4(2) .
N8 C36 C35 125.2(2) .
N8 C36 C37 109.4(2) .
C36 C37 H37 126.4 .
C38 C37 C36 107.2(2) .
C38 C37 H37 126.4 .
C37 C38 H38 126.6 .
C37 C38 C39 106.9(2) .
C39 C38 H38 126.6 .
C40 C39 C38 125.6(2) .
N8 C39 C38 110.0(2) .
N8 C39 C40 124.4(2) .
C21 C40 C39 126.9(2) .
C21 C40 C41 116.0(2) .
C39 C40 C41 117.1(2) .
C2 C41 C40 115.3(2) .
O1 C41 C2 123.8(2) .
O1 C41 C40 120.8(2) .
C22 C42 C20 118.0(2) .
O2 C42 C20 122.4(2) .
O2 C42 C22 119.1(2) .
C44 C43 C5 120.2(2) .
C44 C43 C48 119.0(2) .
C48 C43 C5 120.8(2) .
C43 C44 H44 119.2 .
C43 C44 C45 121.6(2) .
C45 C44 H44 119.2 .
C44 C45 C49 119.2(2) .
C46 C45 C44 117.8(2) .
C46 C45 C49 123.0(2) .
C45 C46 H46 118.9 .
C45 C46 C47 122.2(3) .
C47 C46 H46 118.9 .
C46 C47 C53 120.1(2) .
C48 C47 C46 118.6(2) .
C48 C47 C53 121.2(3) .
C43 C48 H48 119.7 .
C47 C48 C43 120.7(2) .
C47 C48 H48 119.7 .
C45 C49 C50 108.7(3) .
C51 C49 C45 112.7(3) .
C51 C49 C50 108.5(3) .
C51 C49 C52 108.9(3) .
C52 C49 C45 109.5(2) .
C52 C49 C50 108.4(3) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51B 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C49 C52 H52A 109.5 .
C49 C52 H52B 109.5 .
C49 C52 H52C 109.5 .
H52A C52 H52B 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C54 C53 C47 111.7(3) .
C54 C53 C55 109.0(3) .
C54 C53 C56 108.6(3) .
C55 C53 C47 107.8(3) .
C55 C53 C56 109.8(3) .
C56 C53 C47 109.9(3) .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54B 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C53 C55 H55A 109.5 .
C53 C55 H55B 109.5 .
C53 C55 H55C 109.5 .
H55A C55 H55B 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C53 C56 H56A 109.5 .
C53 C56 H56B 109.5 .
C53 C56 H56C 109.5 .
H56A C56 H56B 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C58 C57 C10 119.6(2) .
C58 C57 C62 119.7(2) .
C62 C57 C10 120.6(2) .
C57 C58 H58 119.3 .
C57 C58 C59 121.4(2) .
C59 C58 H58 119.3 .
C58 C59 C60 117.4(2) .
C58 C59 C63 122.3(3) .
C60 C59 C63 120.2(3) .
C59 C60 H60 118.6 .
C61 C60 C59 122.9(2) .
C61 C60 H60 118.6 .
C60 C61 C67 120.1(3) .
C62 C61 C60 117.7(2) .
C62 C61 C67 122.2(3) .
C57 C62 H62 119.6 .
C61 C62 C57 120.9(2) .
C61 C62 H62 119.6 .
C59 C63 C64 107.8(3) .
C59 C63 C66 112.9(3) .
C65 C63 C59 110.2(3) .
C65 C63 C64 110.5(4) .
C65 C63 C66 108.0(4) .
C66 C63 C64 107.4(3) .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64B 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C63 C65 H65A 109.5 .
C63 C65 H65B 109.5 .
C63 C65 H65C 109.5 .
H65A C65 H65B 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C63 C66 H66A 109.5 .
C63 C66 H66B 109.5 .
C63 C66 H66C 109.5 .
H66A C66 H66B 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C68 C67 C61 110.3(2) .
C68 C67 C69 109.0(3) .
C68 C67 C70 106.0(3) .
C69 C67 C61 108.9(3) .
C69 C67 C70 110.9(4) .
C70 C67 C61 111.7(3) .
C67 C68 H68A 109.5 .
C67 C68 H68B 109.5 .
C67 C68 H68C 109.5 .
H68A C68 H68B 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C67 C69 H69A 109.5 .
C67 C69 H69B 109.5 .
C67 C69 H69C 109.5 .
H69A C69 H69B 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C67 C70 H70A 109.5 .
C67 C70 H70B 109.5 .
C67 C70 H70C 109.5 .
H70A C70 H70B 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C72 C71 C15 120.6(2) .
C76 C71 C15 119.7(2) .
C76 C71 C72 119.0(2) .
C71 C72 H72 119.4 .
C73 C72 C71 121.1(2) .
C73 C72 H72 119.4 .
C72 C73 C77 119.6(2) .
C74 C73 C72 118.2(2) .
C74 C73 C77 122.1(2) .
C73 C74 H74 118.8 .
C73 C74 C75 122.3(2) .
C75 C74 H74 118.8 .
C74 C75 C81 121.5(2) .
C76 C75 C74 117.8(2) .
C76 C75 C81 120.4(2) .
C71 C76 H76 119.3 .
C75 C76 C71 121.5(2) .
C75 C76 H76 119.3 .
C78 C77 C73 110.0(2) .
C78 C77 C79 111.9(4) .
C78 C77 C80 106.3(3) .
C79 C77 C73 108.3(2) .
C79 C77 C80 108.1(3) .
C80 C77 C73 112.3(2) .
C77 C78 H78A 109.5 .
C77 C78 H78B 109.5 .
C77 C78 H78C 109.5 .
H78A C78 H78B 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C77 C79 H79A 109.5 .
C77 C79 H79B 109.5 .
C77 C79 H79C 109.5 .
H79A C79 H79B 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
C77 C80 H80A 109.5 .
C77 C80 H80B 109.5 .
C77 C80 H80C 109.5 .
H80A C80 H80B 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C75 C81 C83 106.9(3) .
C75 C81 C4BA 102.0(4) .
C82 C81 C75 112.1(3) .
C82 C81 C83 108.4(4) .
C82 C81 C84 111.5(7) .
C84 C81 C75 114.9(8) .
C84 C81 C83 102.3(7) .
C1BA C81 C75 114.3(4) .
C1BA C81 C4BA 101.1(7) .
C1BA C81 C5BA 120.0(14) .
C5BA C81 C75 112.1(13) .
C5BA C81 C4BA 104.3(11) .
C81 C82 H82A 109.5 .
C81 C82 H82B 109.5 .
C81 C82 H82C 109.5 .
H82A C82 H82B 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C81 C83 H83A 109.5 .
C81 C83 H83B 109.5 .
C81 C83 H83C 109.5 .
H83A C83 H83B 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C81 C84 H84A 109.5 .
C81 C84 H84B 109.5 .
C81 C84 H84C 109.5 .
H84A C84 H84B 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C86 C85 C25 120.8(2) .
C90 C85 C25 119.2(2) .
C90 C85 C86 119.9(2) .
C85 C86 H86 119.6 .
C85 C86 C87 120.8(3) .
C87 C86 H86 119.6 .
C86 C87 C88 117.9(3) .
C86 C87 C91 120.5(3) .
C88 C87 C91 121.6(3) .
C87 C88 H88 118.6 .
C89 C88 C87 122.8(3) .
C89 C88 H88 118.6 .
C88 C89 C90 117.7(3) .
C88 C89 C95 122.5(4) .
C88 C89 C1CA 121.4(8) .
C90 C89 C95 119.6(4) .
C90 C89 C1CA 118.0(7) .
C85 C90 C89 121.0(3) .
C85 C90 H90 119.5 .
C89 C90 H90 119.5 .
C87 C91 C93 104.3(4) .
C87 C91 C9BA 103.0(5) .
C92 C91 C87 118.5(11) .
C92 C91 C93 106.3(12) .
C92 C91 C94 111.3(11) .
C94 C91 C87 115.5(4) .
C94 C91 C93 97.9(6) .
C7BA C91 C87 112.3(5) .
C7BA C91 C9BA 107.4(9) .
C7BA C91 C8BA 120.7(9) .
C8BA C91 C87 112.1(7) .
C8BA C91 C9BA 98.6(10) .
C91 C92 H92A 109.5 .
C91 C92 H92B 109.5 .
C91 C92 H92C 109.5 .
H92A C92 H92B 109.5 .
H92A C92 H92C 109.5 .
H92B C92 H92C 109.5 .
C91 C93 H93A 109.5 .
C91 C93 H93B 109.5 .
C91 C93 H93C 109.5 .
H93A C93 H93B 109.5 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
C91 C94 H94A 109.5 .
C91 C94 H94B 109.5 .
C91 C94 H94C 109.5 .
H94A C94 H94B 109.5 .
H94A C94 H94C 109.5 .
H94B C94 H94C 109.5 .
C89 C95 C96 112.3(7) .
C89 C95 C97 112.2(6) .
C89 C95 C98 106.9(6) .
C96 C95 C98 107.1(7) .
C97 C95 C96 108.2(6) .
C97 C95 C98 110.0(7) .
C95 C96 H96A 109.5 .
C95 C96 H96B 109.5 .
C95 C96 H96C 109.5 .
H96A C96 H96B 109.5 .
H96A C96 H96C 109.5 .
H96B C96 H96C 109.5 .
C95 C97 H97A 109.5 .
C95 C97 H97B 109.5 .
C95 C97 H97C 109.5 .
H97A C97 H97B 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
C95 C98 H98A 109.5 .
C95 C98 H98B 109.5 .
C95 C98 H98C 109.5 .
H98A C98 H98B 109.5 .
H98A C98 H98C 109.5 .
H98B C98 H98C 109.5 .
C100 C99 C30 120.0(2) .
C104 C99 C30 120.7(2) .
C104 C99 C100 119.2(2) .
C99 C100 H100 119.3 .
C101 C100 C99 121.3(2) .
C101 C100 H100 119.3 .
C100 C101 C102 117.7(2) .
C100 C101 C105 121.7(2) .
C102 C101 C105 120.6(2) .
C101 C102 H102 118.8 .
C103 C102 C101 122.4(2) .
C103 C102 H102 118.8 .
C102 C103 C104 118.3(2) .
C102 C103 C109 122.8(2) .
C104 C103 C109 118.9(2) .
C99 C104 C103 121.1(2) .
C99 C104 H104 119.5 .
C103 C104 H104 119.5 .
C101 C105 C106 107.9(2) .
C107 C105 C101 111.8(2) .
C107 C105 C106 109.3(2) .
C107 C105 C108 108.1(3) .
C108 C105 C101 112.4(2) .
C108 C105 C106 107.3(2) .
C105 C106 H10A 109.5 .
C105 C106 H10B 109.5 .
C105 C106 H10C 109.5 .
H10A C106 H10B 109.5 .
H10A C106 H10C 109.5 .
H10B C106 H10C 109.5 .
C105 C107 H10D 109.5 .
C105 C107 H10E 109.5 .
C105 C107 H10F 109.5 .
H10D C107 H10E 109.5 .
H10D C107 H10F 109.5 .
H10E C107 H10F 109.5 .
C105 C108 H10G 109.5 .
C105 C108 H10H 109.5 .
C105 C108 H10I 109.5 .
H10G C108 H10H 109.5 .
H10G C108 H10I 109.5 .
H10H C108 H10I 109.5 .
C110 C109 C103 111.5(3) .
C111 C109 C103 110.2(3) .
C111 C109 C110 110.7(4) .
C111 C109 C112 109.5(3) .
C112 C109 C103 108.6(3) .
C112 C109 C110 106.3(3) .
C109 C110 H11A 109.5 .
C109 C110 H11B 109.5 .
C109 C110 H11C 109.5 .
H11A C110 H11B 109.5 .
H11A C110 H11C 109.5 .
H11B C110 H11C 109.5 .
C109 C111 H11D 109.5 .
C109 C111 H11E 109.5 .
C109 C111 H11F 109.5 .
H11D C111 H11E 109.5 .
H11D C111 H11F 109.5 .
H11E C111 H11F 109.5 .
C109 C112 H11G 109.5 .
C109 C112 H11H 109.5 .
C109 C112 H11I 109.5 .
H11G C112 H11H 109.5 .
H11G C112 H11I 109.5 .
H11H C112 H11I 109.5 .
C114 C113 C35 118.9(2) .
C118 C113 C35 121.0(2) .
C118 C113 C114 119.9(2) .
C113 C114 H114 119.6 .
C113 C114 C115 120.7(3) .
C115 C114 H114 119.6 .
C114 C115 C119 121.9(3) .
C116 C115 C114 117.6(3) .
C116 C115 C119 120.4(2) .
C115 C116 H116 118.3 .
C117 C116 C115 123.4(2) .
C117 C116 H116 118.3 .
C116 C117 C118 117.2(3) .
C116 C117 C123 121.4(2) .
C118 C117 C123 121.4(3) .
C113 C118 C117 121.2(3) .
C113 C118 H118 119.4 .
C117 C118 H118 119.4 .
C115 C119 C121 107.7(3) .
C115 C119 C122 110.7(2) .
C120 C119 C115 111.4(2) .
C120 C119 C121 109.5(3) .
C120 C119 C122 108.2(3) .
C122 C119 C121 109.3(2) .
C119 C120 H12A 109.5 .
C119 C120 H12B 109.5 .
C119 C120 H12C 109.5 .
H12A C120 H12B 109.5 .
H12A C120 H12C 109.5 .
H12B C120 H12C 109.5 .
C119 C121 H12D 109.5 .
C119 C121 H12E 109.5 .
C119 C121 H12F 109.5 .
H12D C121 H12E 109.5 .
H12D C121 H12F 109.5 .
H12E C121 H12F 109.5 .
C119 C122 H12G 109.5 .
C119 C122 H12H 109.5 .
C119 C122 H12I 109.5 .
H12G C122 H12H 109.5 .
H12G C122 H12I 109.5 .
H12H C122 H12I 109.5 .
C117 C123 C124 107.8(2) .
C117 C123 C126 111.7(2) .
C124 C123 C126 108.9(2) .
C125 C123 C117 111.8(2) .
C125 C123 C124 108.1(3) .
C125 C123 C126 108.4(3) .
C123 C124 H12J 109.5 .
C123 C124 H12K 109.5 .
C123 C124 H12L 109.5 .
H12J C124 H12K 109.5 .
H12J C124 H12L 109.5 .
H12K C124 H12L 109.5 .
C123 C125 H12M 109.5 .
C123 C125 H12N 109.5 .
C123 C125 H12O 109.5 .
H12M C125 H12N 109.5 .
H12M C125 H12O 109.5 .
H12N C125 H12O 109.5 .
C123 C126 H12P 109.5 .
C123 C126 H12Q 109.5 .
C123 C126 H12R 109.5 .
H12P C126 H12Q 109.5 .
H12P C126 H12R 109.5 .
H12Q C126 H12R 109.5 .
C128 C127 Cl1 119.9(4) .
C132 C127 C128 120.2(5) .
C132 C127 Cl1 119.9(4) .
C127 C128 H128 120.9 .
C129 C128 C127 118.1(4) .
C129 C128 H128 120.9 .
C128 C129 H129 119.5 .
C128 C129 C130 121.1(4) .
C130 C129 H129 119.5 .
C129 C130 H130 120.0 .
C131 C130 C129 120.0(5) .
C131 C130 H130 120.0 .
C130 C131 H131 119.9 .
C132 C131 C130 120.3(5) .
C132 C131 H131 119.9 .
C127 C132 H132 119.9 .
C131 C132 C127 120.3(4) .
C131 C132 H132 119.9 .
C134 C133 C138 125.1(8) .
C134 C133 Cl2 124.8(8) .
C138 C133 Cl2 109.9(7) .
C133 C134 H134 120.9 .
C133 C134 C135 118.2(6) .
C135 C134 H134 120.9 .
C134 C135 H135 119.8 .
C136 C135 C134 120.3(5) .
C136 C135 H135 119.8 .
C135 C136 H136 119.5 .
C137 C136 C135 121.0(6) .
C137 C136 H136 119.5 .
C136 C137 H137 119.0 .
C136 C137 C138 121.9(7) .
C138 C137 H137 119.0 .
C133 C138 H138 123.3 .
C137 C138 C133 113.4(7) .
C137 C138 H138 123.3 .
C1 N1 C4 107.23(19) .
C1 N1 Zn1 125.54(16) .
C4 N1 Zn1 126.16(15) .
C6 N2 C9 106.4(2) .
C6 N2 Zn1 127.20(16) .
C9 N2 Zn1 126.43(16) .
C11 N3 Zn1 126.40(16) .
C14 N3 C11 106.7(2) .
C14 N3 Zn1 126.82(16) .
C16 N4 Zn1 126.24(16) .
C19 N4 C16 106.65(19) .
C19 N4 Zn1 126.61(16) .
C21 N5 C24 106.88(19) .
C21 N5 Zn2 126.34(17) .
C21 N5 Zn0A 125.85(18) .
C24 N5 Zn2 126.45(16) .
C24 N5 Zn0A 126.56(17) .
C26 N6 C29 106.4(2) .
C26 N6 Zn2 126.11(16) .
C26 N6 Zn0A 127.35(17) .
C29 N6 Zn2 126.70(17) .
C29 N6 Zn0A 125.97(18) .
C31 N7 C34 106.5(2) .
C31 N7 Zn2 126.97(17) .
C31 N7 Zn0A 127.68(18) .
C34 N7 Zn2 126.23(17) .
C34 N7 Zn0A 125.09(18) .
C36 N8 Zn2 126.85(17) .
C36 N8 Zn0A 125.21(18) .
C39 N8 C36 106.5(2) .
C39 N8 Zn2 126.48(17) .
C39 N8 Zn0A 127.10(18) .
C41 O1 Zn1 138.25(16) 3_666
N1 Zn1 N2 87.76(8) .
N1 Zn1 O1 102.08(7) 3_666
N2 Zn1 O1 100.70(7) 3_666
N3 Zn1 N1 167.60(8) .
N3 Zn1 N2 89.96(8) .
N3 Zn1 N4 88.76(8) .
N3 Zn1 O1 90.31(7) 3_666
N4 Zn1 N1 90.23(8) .
N4 Zn1 N2 164.72(8) .
N4 Zn1 O1 94.53(7) 3_666
N5 Zn2 N6 89.37(10) .
N5 Zn2 N7 165.54(10) .
N5 Zn2 N8 89.03(10) .
N5 Zn2 N2AA 95.45(14) .
N6 Zn2 N8 160.61(10) .
N6 Zn2 N2AA 100.44(15) .
N7 Zn2 N6 88.13(10) .
N7 Zn2 N8 88.62(10) .
N7 Zn2 N2AA 99.01(14) .
N8 Zn2 N2AA 98.95(15) .
C140 C139 Cl3 119.6(5) .
C140 C139 C144 120.0 .
C144 C139 Cl3 120.4(5) .
C139 C140 H140 120.0 .
C141 C140 C139 120.0 .
C141 C140 H140 120.0 .
C140 C141 H141 120.0 .
C140 C141 C142 120.0 .
C142 C141 H141 120.0 .
C141 C142 H142 120.0 .
C143 C142 C141 120.0 .
C143 C142 H142 120.0 .
C142 C143 H143 120.0 .
C142 C143 C144 120.0 .
C144 C143 H143 120.0 .
C139 C144 H144 120.0 .
C143 C144 C139 120.0 .
C143 C144 H144 120.0 .
C146 C145 Cl4 119.7(5) .
C146 C145 C150 120.0 .
C150 C145 Cl4 120.2(5) .
C145 C146 H146 120.0 .
C145 C146 C147 120.0 .
C147 C146 H146 120.0 .
C146 C147 H147 120.0 .
C148 C147 C146 120.0 .
C148 C147 H147 120.0 .
C147 C148 H148 120.0 .
C147 C148 C149 120.0 .
C149 C148 H148 120.0 .
C148 C149 H149 120.0 .
C150 C149 C148 120.0 .
C150 C149 H149 120.0 .
C145 C150 H150 120.0 .
C149 C150 C145 120.0 .
C149 C150 H150 120.0 .
C1AA C0AA Cl0A 120.5(7) .
C1AA C0AA C5AA 120.0 .
C5AA C0AA Cl0A 119.5(7) .
C0AA C1AA H1AA 120.0 .
C2AA C1AA C0AA 120.0 .
C2AA C1AA H1AA 120.0 .
C1AA C2AA H2AA 120.0 .
C1AA C2AA C3AA 120.0 .
C3AA C2AA H2AA 120.0 .
C2AA C3AA H3AA 120.0 .
C4AA C3AA C2AA 120.0 .
C4AA C3AA H3AA 120.0 .
C3AA C4AA H4AA 120.0 .
C3AA C4AA C5AA 120.0 .
C5AA C4AA H4AA 120.0 .
C0AA C5AA H5AA 120.0 .
C4AA C5AA C0AA 120.0 .
C4AA C5AA H5AA 120.0 .
C6AA N2AA Zn2 161.9(6) .
N2AA C6AA C7AA 178.7(10) .
C6AA C7AA H7AA 109.5 .
C6AA C7AA H7AB 109.5 .
C6AA C7AA H7AC 109.5 .
H7AA C7AA H7AB 109.5 .
H7AA C7AA H7AC 109.5 .
H7AB C7AA H7AC 109.5 .
C81 C1BA H1BA 109.5 .
C81 C1BA H1BB 109.5 .
C81 C1BA H1BC 109.5 .
H1BA C1BA H1BB 109.5 .
H1BA C1BA H1BC 109.5 .
H1BB C1BA H1BC 109.5 .
N5 Zn0A N1AA 103.3(3) .
N6 Zn0A N5 88.47(13) .
N6 Zn0A N1AA 97.4(3) .
N7 Zn0A N5 169.30(15) .
N7 Zn0A N6 89.71(13) .
N7 Zn0A N8 91.47(14) .
N7 Zn0A N1AA 87.4(3) .
N8 Zn0A N5 89.33(13) .
N8 Zn0A N6 174.21(16) .
N8 Zn0A N1AA 88.4(3) .
C81 C4BA H4BA 109.5 .
C81 C4BA H4BB 109.5 .
C81 C4BA H4BC 109.5 .
H4BA C4BA H4BB 109.5 .
H4BA C4BA H4BC 109.5 .
H4BB C4BA H4BC 109.5 .
C81 C5BA H5BA 109.5 .
C81 C5BA H5BB 109.5 .
C81 C5BA H5BC 109.5 .
H5BA C5BA H5BB 109.5 .
H5BA C5BA H5BC 109.5 .
H5BB C5BA H5BC 109.5 .
C91 C9BA H9BA 109.5 .
C91 C9BA H9BB 109.5 .
C91 C9BA H9BC 109.5 .
H9BA C9BA H9BB 109.5 .
H9BA C9BA H9BC 109.5 .
H9BB C9BA H9BC 109.5 .
C91 C7BA H7BA 109.5 .
C91 C7BA H7BB 109.5 .
C91 C7BA H7BC 109.5 .
H7BA C7BA H7BB 109.5 .
H7BA C7BA H7BC 109.5 .
H7BB C7BA H7BC 109.5 .
C91 C8BA H8BA 109.5 .
C91 C8BA H8BB 109.5 .
C91 C8BA H8BC 109.5 .
H8BA C8BA H8BB 109.5 .
H8BA C8BA H8BC 109.5 .
H8BB C8BA H8BC 109.5 .
H3CA C3CA H3CB 109.5 .
H3CA C3CA H3CC 109.5 .
H3CB C3CA H3CC 109.5 .
C1CA C3CA H3CA 109.5 .
C1CA C3CA H3CB 109.5 .
C1CA C3CA H3CC 109.5 .
C3CA C1CA C89 114.9(14) .
C3CA C1CA C2CA 105.5(18) .
C3CA C1CA C0CA 110(2) .
C2CA C1CA C89 116.5(14) .
C0CA C1CA C89 100.2(15) .
C0CA C1CA C2CA 110.0(18) .
C1CA C2CA H2CA 109.5 .
C1CA C2CA H2CB 109.5 .
C1CA C2CA H2CC 109.5 .
H2CA C2CA H2CB 109.5 .
H2CA C2CA H2CC 109.5 .
H2CB C2CA H2CC 109.5 .
C1CA C0CA H0CA 109.5 .
C1CA C0CA H0CB 109.5 .
C1CA C0CA H0CC 109.5 .
H0CA C0CA H0CB 109.5 .
H0CA C0CA H0CC 109.5 .
H0CB C0CA H0CC 109.5 .
H8AA C8AA H8AB 109.5 .
H8AA C8AA H8AC 109.5 .
H8AB C8AA H8AC 109.5 .
C9AA C8AA H8AA 109.5 .
C9AA C8AA H8AB 109.5 .
C9AA C8AA H8AC 109.5 .
N0AA C9AA C8AA 162(3) .
C0BA N1AA Zn0A 158.1(13) .
N1AA C0BA C2BA 152.1(17) .
C0BA C2BA H2BA 109.5 .
C0BA C2BA H2BB 109.5 .
C0BA C2BA H2BC 109.5 .
H2BA C2BA H2BB 109.5 .
H2BA C2BA H2BC 109.5 .
H2BB C2BA H2BC 109.5 .
N6BA C6BA C5CA 159(2) .
C6BA C5CA H5CA 109.5 .
C6BA C5CA H5CB 109.5 .
C6BA C5CA H5CC 109.5 .
H5CA C5CA H5CB 109.5 .
H5CA C5CA H5CC 109.5 .
H5CB C5CA H5CC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.450(3) .
C1 C20 1.403(3) .
C1 N1 1.369(3) .
C2 C3 1.356(3) .
C2 C41 1.493(3) .
C3 H3 0.9300 .
C3 C4 1.444(3) .
C4 C5 1.408(3) .
C4 N1 1.380(3) .
C5 C6 1.412(3) .
C5 C43 1.494(3) .
C6 C7 1.448(3) .
C6 N2 1.376(3) .
C7 H7 0.9300 .
C7 C8 1.356(4) .
C8 H8 0.9300 .
C8 C9 1.438(3) .
C9 C10 1.399(4) .
C9 N2 1.377(3) .
C10 C11 1.401(4) .
C10 C57 1.500(3) .
C11 C12 1.443(3) .
C11 N3 1.375(3) .
C12 H12 0.9300 .
C12 C13 1.352(4) .
C13 H13 0.9300 .
C13 C14 1.446(3) .
C14 C15 1.411(4) .
C14 N3 1.371(3) .
C15 C16 1.401(3) .
C15 C71 1.499(3) .
C16 C17 1.446(3) .
C16 N4 1.382(3) .
C17 H17 0.9300 .
C17 C18 1.358(4) .
C18 H18 0.9300 .
C18 C19 1.448(3) .
C19 C20 1.407(3) .
C19 N4 1.371(3) .
C20 C42 1.509(3) .
C21 C22 1.449(3) .
C21 C40 1.394(3) .
C21 N5 1.369(3) .
C22 C23 1.361(3) .
C22 C42 1.502(3) .
C23 H23 0.9300 .
C23 C24 1.439(3) .
C24 C25 1.405(3) .
C24 N5 1.375(3) .
C25 C26 1.404(3) .
C25 C85 1.505(3) .
C26 C27 1.439(3) .
C26 N6 1.373(3) .
C27 H27 0.9300 .
C27 C28 1.346(4) .
C28 H28 0.9300 .
C28 C29 1.445(3) .
C29 C30 1.406(3) .
C29 N6 1.378(3) .
C30 C31 1.406(3) .
C30 C99 1.498(3) .
C31 C32 1.444(4) .
C31 N7 1.373(3) .
C32 H32 0.9300 .
C32 C33 1.344(4) .
C33 H33 0.9300 .
C33 C34 1.445(3) .
C34 C35 1.401(4) .
C34 N7 1.373(3) .
C35 C36 1.400(3) .
C35 C113 1.498(3) .
C36 C37 1.447(4) .
C36 N8 1.371(3) .
C37 H37 0.9300 .
C37 C38 1.350(4) .
C38 H38 0.9300 .
C38 C39 1.440(4) .
C39 C40 1.404(3) .
C39 N8 1.369(3) .
C40 C41 1.499(3) .
C41 O1 1.219(3) .
C42 O2 1.213(3) .
C43 C44 1.388(4) .
C43 C48 1.407(4) .
C44 H44 0.9300 .
C44 C45 1.405(4) .
C45 C46 1.390(4) .
C45 C49 1.543(4) .
C46 H46 0.9300 .
C46 C47 1.400(4) .
C47 C48 1.393(4) .
C47 C53 1.543(4) .
C48 H48 0.9300 .
C49 C50 1.551(5) .
C49 C51 1.520(4) .
C49 C52 1.536(5) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.531(5) .
C53 C55 1.540(5) .
C53 C56 1.542(4) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.388(4) .
C57 C62 1.396(4) .
C58 H58 0.9300 .
C58 C59 1.391(4) .
C59 C60 1.401(4) .
C59 C63 1.533(4) .
C60 H60 0.9300 .
C60 C61 1.395(4) .
C61 C62 1.392(4) .
C61 C67 1.545(4) .
C62 H62 0.9300 .
C63 C64 1.548(6) .
C63 C65 1.524(6) .
C63 C66 1.533(5) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 C68 1.519(4) .
C67 C69 1.527(6) .
C67 C70 1.535(6) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.397(3) .
C71 C76 1.397(4) .
C72 H72 0.9300 .
C72 C73 1.397(4) .
C73 C74 1.389(4) .
C73 C77 1.541(3) .
C74 H74 0.9300 .
C74 C75 1.406(4) .
C75 C76 1.390(4) .
C75 C81 1.535(4) .
C76 H76 0.9300 .
C77 C78 1.510(4) .
C77 C79 1.511(5) .
C77 C80 1.531(4) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.415(6) .
C81 C83 1.654(7) .
C81 C84 1.526(12) .
C81 C1BA 1.458(9) .
C81 C4BA 1.701(10) .
C81 C5BA 1.465(18) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 C86 1.388(4) .
C85 C90 1.383(4) .
C86 H86 0.9300 .
C86 C87 1.390(4) .
C87 C88 1.396(5) .
C87 C91 1.528(5) .
C88 H88 0.9300 .
C88 C89 1.384(5) .
C89 C90 1.398(4) .
C89 C95 1.503(9) .
C89 C1CA 1.695(18) .
C90 H90 0.9300 .
C91 C92 1.40(2) .
C91 C93 1.706(10) .
C91 C94 1.518(11) .
C91 C9BA 1.646(12) .
C91 C7BA 1.397(10) .
C91 C8BA 1.525(13) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 C96 1.536(11) .
C95 C97 1.530(10) .
C95 C98 1.544(11) .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 C100 1.395(4) .
C99 C104 1.393(3) .
C100 H100 0.9300 .
C100 C101 1.390(3) .
C101 C102 1.406(4) .
C101 C105 1.536(4) .
C102 H102 0.9300 .
C102 C103 1.383(4) .
C103 C104 1.396(4) .
C103 C109 1.540(4) .
C104 H104 0.9300 .
C105 C106 1.537(4) .
C105 C107 1.525(4) .
C105 C108 1.535(4) .
C106 H10A 0.9600 .
C106 H10B 0.9600 .
C106 H10C 0.9600 .
C107 H10D 0.9600 .
C107 H10E 0.9600 .
C107 H10F 0.9600 .
C108 H10G 0.9600 .
C108 H10H 0.9600 .
C108 H10I 0.9600 .
C109 C110 1.534(5) .
C109 C111 1.509(6) .
C109 C112 1.529(5) .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
C111 H11D 0.9600 .
C111 H11E 0.9600 .
C111 H11F 0.9600 .
C112 H11G 0.9600 .
C112 H11H 0.9600 .
C112 H11I 0.9600 .
C113 C114 1.397(4) .
C113 C118 1.387(4) .
C114 H114 0.9300 .
C114 C115 1.399(4) .
C115 C116 1.396(4) .
C115 C119 1.531(4) .
C116 H116 0.9300 .
C116 C117 1.392(4) .
C117 C118 1.403(4) .
C117 C123 1.529(4) .
C118 H118 0.9300 .
C119 C120 1.529(5) .
C119 C121 1.540(4) .
C119 C122 1.532(4) .
C120 H12A 0.9600 .
C120 H12B 0.9600 .
C120 H12C 0.9600 .
C121 H12D 0.9600 .
C121 H12E 0.9600 .
C121 H12F 0.9600 .
C122 H12G 0.9600 .
C122 H12H 0.9600 .
C122 H12I 0.9600 .
C123 C124 1.535(4) .
C123 C125 1.528(5) .
C123 C126 1.537(4) .
C124 H12J 0.9600 .
C124 H12K 0.9600 .
C124 H12L 0.9600 .
C125 H12M 0.9600 .
C125 H12N 0.9600 .
C125 H12O 0.9600 .
C126 H12P 0.9600 .
C126 H12Q 0.9600 .
C126 H12R 0.9600 .
C127 C128 1.390(6) .
C127 C132 1.390(7) .
C127 Cl1 1.740(5) .
C128 H128 0.9300 .
C128 C129 1.373(7) .
C129 H129 0.9300 .
C129 C130 1.374(7) .
C130 H130 0.9300 .
C130 C131 1.371(7) .
C131 H131 0.9300 .
C131 C132 1.345(7) .
C132 H132 0.9300 .
C133 C134 1.278(13) .
C133 C138 1.447(14) .
C133 Cl2 1.799(9) .
C134 H134 0.9300 .
C134 C135 1.387(10) .
C135 H135 0.9300 .
C135 C136 1.360(8) .
C136 H136 0.9300 .
C136 C137 1.329(11) .
C137 H137 0.9300 .
C137 C138 1.394(11) .
C138 H138 0.9300 .
N1 Zn1 2.058(2) .
N2 Zn1 2.061(2) .
N3 Zn1 2.044(2) .
N4 Zn1 2.057(2) .
N5 Zn2 2.048(3) .
N5 Zn0A 2.086(3) .
N6 Zn2 2.072(3) .
N6 Zn0A 2.067(3) .
N7 Zn2 2.067(3) .
N7 Zn0A 2.014(3) .
N8 Zn2 2.084(3) .
N8 Zn0A 2.035(3) .
O1 Zn1 2.2262(17) 3_666
Zn2 N2AA 2.180(4) .
Cl3 C139 1.734(6) .
C139 C140 1.3900 .
C139 C144 1.3900 .
C140 H140 0.9300 .
C140 C141 1.3900 .
C141 H141 0.9300 .
C141 C142 1.3900 .
C142 H142 0.9300 .
C142 C143 1.3900 .
C143 H143 0.9300 .
C143 C144 1.3900 .
C144 H144 0.9300 .
Cl4 C145 1.689(7) .
C145 C146 1.3900 .
C145 C150 1.3900 .
C146 H146 0.9300 .
C146 C147 1.3900 .
C147 H147 0.9300 .
C147 C148 1.3900 .
C148 H148 0.9300 .
C148 C149 1.3900 .
C149 H149 0.9300 .
C149 C150 1.3900 .
C150 H150 0.9300 .
Cl0A C0AA 1.675(12) .
C0AA C1AA 1.3900 .
C0AA C5AA 1.3900 .
C1AA H1AA 0.9300 .
C1AA C2AA 1.3900 .
C2AA H2AA 0.9300 .
C2AA C3AA 1.3900 .
C3AA H3AA 0.9300 .
C3AA C4AA 1.3900 .
C4AA H4AA 0.9300 .
C4AA C5AA 1.3900 .
C5AA H5AA 0.9300 .
N2AA C6AA 1.163(10) .
C6AA C7AA 1.569(12) .
C7AA H7AA 0.9600 .
C7AA H7AB 0.9600 .
C7AA H7AC 0.9600 .
C1BA H1BA 0.9600 .
C1BA H1BB 0.9600 .
C1BA H1BC 0.9600 .
Zn0A N1AA 2.383(11) .
C4BA H4BA 0.9600 .
C4BA H4BB 0.9600 .
C4BA H4BC 0.9600 .
C5BA H5BA 0.9600 .
C5BA H5BB 0.9600 .
C5BA H5BC 0.9600 .
C9BA H9BA 0.9600 .
C9BA H9BB 0.9600 .
C9BA H9BC 0.9600 .
C7BA H7BA 0.9600 .
C7BA H7BB 0.9600 .
C7BA H7BC 0.9600 .
C8BA H8BA 0.9600 .
C8BA H8BB 0.9600 .
C8BA H8BC 0.9600 .
C3CA H3CA 0.9600 .
C3CA H3CB 0.9600 .
C3CA H3CC 0.9600 .
C3CA C1CA 1.47(3) .
C1CA C2CA 1.56(2) .
C1CA C0CA 1.51(3) .
C2CA H2CA 0.9600 .
C2CA H2CB 0.9600 .
C2CA H2CC 0.9600 .
C0CA H0CA 0.9600 .
C0CA H0CB 0.9600 .
C0CA H0CC 0.9600 .
N0AA C9AA 1.23(2) .
C8AA H8AA 0.9600 .
C8AA H8AB 0.9600 .
C8AA H8AC 0.9600 .
C8AA C9AA 1.35(2) .
N1AA C0BA 0.992(14) .
C0BA C2BA 1.69(2) .
C2BA H2BA 0.9600 .
C2BA H2BB 0.9600 .
C2BA H2BC 0.9600 .
N6BA C6BA 1.56(5) .
C6BA C5CA 1.86(5) .
C5CA H5CA 0.9600 .
C5CA H5CB 0.9600 .
C5CA H5CC 0.9600 .
