#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:14:00 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245992.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_7245992
loop_
_publ_author_name
'Fan, Chuanbin'
'Huang, Guimei'
'Xing, Zhiyong'
'Wang, Junli'
'Pang, Yaqin'
'Huang, Qingping'
'Huang, Shifu'
'Zong, Ziao'
'Guo, Feng'
_publ_section_title
;
 Three multi-responsive luminescent Zn-CPs for the detection of
 antibiotics/cations/anions in aqueous media
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              593
_journal_page_last               600
_journal_paper_doi               10.1039/D2CE01507B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C46 H30 N4 O7 Zn)'
_chemical_formula_sum            'C92 H60 N8 O14 Zn2'
_chemical_formula_weight         1632.22
_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
_audit_creation_date             2020-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.1930(10)
_cell_angle_beta                 101.9250(10)
_cell_angle_gamma                92.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2073(6)
_cell_length_b                   15.9899(6)
_cell_length_c                   17.3921(7)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.648
_cell_measurement_theta_min      2.348
_cell_volume                     3700.1(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         1.927
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9505.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+4.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10197
_reflns_number_total             15017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01507b2.cif
_cod_data_source_block           3_0m
_cod_depositor_comments
'Adding full bibliography for 7245990--7245992.cif.'
_cod_database_code               7245992
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C86(H86), C82(H82), C29(H29), C27(H27), C32(H32), C92(H92),
 C55(H55), C22(H22), C25(H25), C13(H13), C81(H81), C19(H19), C40(H40), C3(H3),
 C84(H84), C49(H49), C67(H67), C30(H30), C64(H64), C89(H89), C18(H18), C61(H61),
  C7(H7), C45(H45), C62(H62), C53(H53), C85(H85), C75(H75), C16(H16), C65(H65),
 C11(H11), C76(H76), C59(H59), C91(H91), C4(H4), C15(H15), C36(H36), C42(H42),
 C35(H35), C24(H24), C50(H50), C23(H23), C6(H6), C90(H90), C70(H70), C52(H52),
 C9(H9), C57(H57), C58(H58), C44(H44), C39(H39), C73(H73), C72(H72), C71(H71),
 C38(H38), C10(H10), C79(H79), C43(H43), C78(H78)
;
_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
Zn1 Zn 0.31944(3) 0.18535(3) 0.03913(3) 0.02402(11) Uani 1 1 d . . . . .
Zn2 Zn 0.83996(3) 0.70376(3) 0.58311(3) 0.02373(11) Uani 1 1 d . . . . .
O2 O 0.35522(17) 0.08664(16) 0.07295(15) 0.0291(6) Uani 1 1 d . . . . .
O8 O 0.14291(17) 0.40783(16) 0.39918(15) 0.0283(6) Uani 1 1 d . . . . .
O11 O 0.72324(16) 0.74586(17) 0.57063(16) 0.0330(6) Uani 1 1 d . . . . .
O6 O -0.19708(16) -0.21670(17) -0.04265(16) 0.0305(6) Uani 1 1 d . . . . .
O1 O 0.31118(17) 0.15028(17) 0.19799(16) 0.0329(6) Uani 1 1 d . . . . .
O7 O 0.19142(16) 0.34024(17) 0.27785(15) 0.0294(6) Uani 1 1 d . . . . .
O5 O -0.2041(2) -0.2598(2) 0.06142(19) 0.0465(8) Uani 1 1 d . . . . .
O10 O 0.38240(18) 0.93809(18) 0.51096(16) 0.0398(7) Uani 1 1 d . . . . .
N8 N 0.90809(19) -0.17371(19) -0.31540(19) 0.0258(7) Uani 1 1 d . . . . .
O12 O 0.68497(17) 0.67524(19) 0.42475(17) 0.0418(7) Uani 1 1 d . . . . .
O4 O 0.13768(17) -0.43907(19) -0.05390(16) 0.0390(7) Uani 1 1 d . . . . .
N2 N 0.42086(19) 0.42368(18) 0.26910(17) 0.0225(6) Uani 1 1 d . . . . .
O14 O 0.8171(2) 0.14046(18) 0.12497(17) 0.0467(8) Uani 1 1 d . . . . .
N4 N 0.3464(2) 1.1161(2) 0.92069(19) 0.0290(7) Uani 1 1 d . . . . .
N1 N 0.39067(19) 0.3076(2) 0.13346(18) 0.0265(7) Uani 1 1 d . . . . .
N7 N 0.91929(19) -0.05097(19) -0.18722(18) 0.0252(7) Uani 1 1 d . . . . .
O3 O 0.39222(19) -0.24017(18) 0.18737(18) 0.0457(8) Uani 1 1 d . . . . .
O9 O 0.12561(18) 0.72898(18) 0.27674(18) 0.0417(7) Uani 1 1 d . . . . .
O13 O 0.3736(2) 0.61127(18) 0.60717(17) 0.0487(8) Uani 1 1 d . . . . .
N5 N 0.8824(2) 0.6483(2) 0.47127(19) 0.0284(7) Uani 1 1 d . . . . .
N3 N 0.3460(2) 0.9851(2) 0.80289(19) 0.0296(7) Uani 1 1 d . . . . .
N6 N 0.8680(2) 0.5230(2) 0.34333(19) 0.0302(7) Uani 1 1 d . . . . .
C20 C -0.1674(2) -0.2556(2) 0.0060(2) 0.0260(8) Uani 1 1 d . . . . .
C33 C 0.3908(2) 0.4268(2) 0.4027(2) 0.0256(8) Uani 1 1 d . . . . .
H33 H 0.387944 0.360732 0.377618 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4096(2) 0.4753(2) 0.3565(2) 0.0252(8) Uani 1 1 d . . . . .
C87 C 0.9782(2) -0.1055(2) -0.3027(2) 0.0240(8) Uani 1 1 d . . . . .
C83 C 0.8989(2) 0.0031(2) -0.1040(2) 0.0242(8) Uani 1 1 d . . . . .
C86 C 0.8753(2) -0.1382(2) -0.2456(2) 0.0245(8) Uani 1 1 d . . . . .
H86 H 0.826528 -0.169944 -0.237108 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4642(2) 0.3706(2) 0.1443(2) 0.0249(8) Uani 1 1 d . . . . .
C26 C 0.4841(2) 0.4435(2) 0.2292(2) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.3527(2) -0.0015(2) 0.1524(2) 0.0259(8) Uani 1 1 d . . . . .
C82 C 0.8833(2) -0.0419(2) -0.0543(2) 0.0277(8) Uani 1 1 d . . . . .
H82 H 0.890683 -0.105705 -0.072767 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4140(2) 0.5708(2) 0.3925(2) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.425458 0.603192 0.359893 0.034 Uiso 1 1 calc R . . . .
C47 C 0.1662(2) 0.4076(2) 0.3319(2) 0.0235(8) Uani 1 1 d . . . . .
C27 C 0.3667(2) 0.3425(2) 0.2085(2) 0.0261(8) Uani 1 1 d . . . . .
H27 H 0.317079 0.314151 0.219004 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3762(2) 0.4746(2) 0.4848(2) 0.0295(8) Uani 1 1 d . . . . .
H32 H 0.361735 0.441738 0.516146 0.035 Uiso 1 1 calc R . . . .
C92 C 1.0351(2) -0.1055(3) -0.3562(3) 0.0318(9) Uani 1 1 d . . . . .
H92 H 1.030923 -0.157680 -0.411080 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2145(2) -0.4245(3) 0.0120(2) 0.0297(8) Uani 1 1 d . . . . .
C41 C 0.3475(2) 1.0565(3) 0.7770(2) 0.0302(9) Uani 1 1 d . . . . .
C46 C 0.3482(2) 1.1378(2) 0.8514(2) 0.0270(8) Uani 1 1 d . . . . .
C48 C 0.1594(2) 0.4958(2) 0.3214(2) 0.0246(8) Uani 1 1 d . . . . .
C88 C 0.9852(2) -0.0278(2) -0.2225(2) 0.0268(8) Uani 1 1 d . . . . .
C1 C 0.3383(2) 0.0861(2) 0.1424(2) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.0668(2) -0.3896(2) -0.0337(2) 0.0270(8) Uani 1 1 d . . . . .
C55 C 0.2562(2) 0.8281(3) 0.3943(2) 0.0314(9) Uani 1 1 d . . . . .
H55 H 0.278844 0.776184 0.400118 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5134(2) 0.3705(3) 0.0852(3) 0.0331(9) Uani 1 1 d . . . . .
H22 H 0.500041 0.321388 0.027097 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5557(2) 0.5170(2) 0.2603(3) 0.0308(9) Uani 1 1 d . . . . .
H25 H 0.570587 0.565142 0.318913 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2611(3) -0.3354(3) 0.0674(2) 0.0337(9) Uani 1 1 d . . . . .
H13 H 0.238435 -0.282002 0.064902 0.040 Uiso 1 1 calc R . . . .
C81 C 0.8571(2) 0.0067(2) 0.0222(2) 0.0276(8) Uani 1 1 d . . . . .
H81 H 0.844857 -0.023918 0.055986 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0155(2) -0.3724(2) -0.0994(2) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.031170 -0.392381 -0.153982 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3460(2) 1.0242(2) 0.8885(2) 0.0289(8) Uani 1 1 d . . . . .
H40 H 0.345622 0.990208 0.921874 0.035 Uiso 1 1 calc R . . . .
C66 C 0.6720(2) 0.7294(2) 0.4957(2) 0.0273(8) Uani 1 1 d . . . . .
C3 C 0.3239(2) -0.0154(3) 0.2175(2) 0.0310(9) Uani 1 1 d . . . . .
H3 H 0.295996 0.031228 0.255744 0.037 Uiso 1 1 calc R . . . .
C84 C 0.8916(2) 0.0967(2) -0.0761(2) 0.0308(9) Uani 1 1 d . . . . .
H84 H 0.903233 0.127201 -0.110173 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1913(2) 0.5061(3) 0.2560(2) 0.0291(8) Uani 1 1 d . . . . .
H49 H 0.219386 0.458028 0.219604 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5914(2) 0.7798(2) 0.4983(2) 0.0249(8) Uani 1 1 d . . . . .
C60 C 0.4475(2) 0.8796(2) 0.5016(2) 0.0290(8) Uani 1 1 d . . . . .
C54 C 0.1752(2) 0.8161(3) 0.3342(2) 0.0304(9) Uani 1 1 d . . . . .
C69 C 0.8694(2) 0.6005(3) 0.3256(2) 0.0303(9) Uani 1 1 d . . . . .
C67 C 0.8755(3) 0.5559(3) 0.4299(2) 0.0306(9) Uani 1 1 d . . . . .
H67 H 0.875800 0.516857 0.458625 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0830(2) -0.2995(2) -0.0069(2) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.4019(3) 0.6203(2) 0.4766(2) 0.0316(9) Uani 1 1 d . . . . .
H30 H 0.406612 0.686542 0.502444 0.038 Uiso 1 1 calc R . . . .
C64 C 0.5697(2) 0.8321(2) 0.5772(2) 0.0285(8) Uani 1 1 d . . . . .
H64 H 0.604509 0.833715 0.630046 0.034 Uiso 1 1 calc R . . . .
C89 C 1.0500(2) 0.0508(3) -0.1914(3) 0.0319(9) Uani 1 1 d . . . . .
H89 H 1.055257 0.102819 -0.136170 0.038 Uiso 1 1 calc R . . . .
C74 C 0.8574(2) 0.4254(3) 0.2837(2) 0.0301(8) Uani 1 1 d . . . . .
C37 C 0.3525(2) 0.8886(2) 0.7508(2) 0.0288(8) Uani 1 1 d . . . . .
C18 C -0.0585(2) -0.3262(2) -0.0856(2) 0.0267(8) Uani 1 1 d . . . . .
H18 H -0.092640 -0.312660 -0.130166 0.032 Uiso 1 1 calc R . . . .
C61 C 0.4673(2) 0.8266(2) 0.4225(2) 0.0293(8) Uani 1 1 d . . . . .
H61 H 0.432113 0.824639 0.369605 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3828(2) 0.5715(2) 0.5217(2) 0.0292(8) Uani 1 1 d . . . . .
C7 C 0.3938(3) -0.0700(3) 0.0976(3) 0.0353(9) Uani 1 1 d . . . . .
H7 H 0.413738 -0.061700 0.052663 0.042 Uiso 1 1 calc R . . . .
C45 C 0.3509(3) 1.2238(3) 0.8481(3) 0.0361(9) Uani 1 1 d . . . . .
H45 H 0.352007 1.280585 0.898152 0.043 Uiso 1 1 calc R . . . .
C62 C 0.5388(2) 0.7767(2) 0.4213(2) 0.0274(8) Uani 1 1 d . . . . .
H62 H 0.552425 0.739550 0.366969 0.033 Uiso 1 1 calc R . . . .
C53 C 0.1196(3) 0.5671(2) 0.3743(2) 0.0308(9) Uani 1 1 d . . . . .
H53 H 0.098878 0.561685 0.420167 0.037 Uiso 1 1 calc R . . . .
C85 C 0.8671(3) 0.1460(3) 0.0020(2) 0.0337(9) Uani 1 1 d . . . . .
H85 H 0.863226 0.210693 0.022417 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3032(2) 0.9176(3) 0.4454(2) 0.0300(8) Uani 1 1 d . . . . .
C75 C 0.9216(3) 0.3723(3) 0.2974(2) 0.0336(9) Uani 1 1 d . . . . .
H75 H 0.974750 0.400781 0.344347 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0307(2) -0.3172(3) 0.0581(2) 0.0318(9) Uani 1 1 d . . . . .
H16 H -0.046992 -0.298763 0.112267 0.038 Uiso 1 1 calc R . . . .
C68 C 0.8786(2) 0.6779(2) 0.4060(2) 0.0269(8) Uani 1 1 d . . . . .
C65 C 0.4973(2) 0.8820(3) 0.5791(2) 0.0332(9) Uani 1 1 d . . . . .
H65 H 0.482011 0.917438 0.632972 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3671(3) 0.7052(3) 0.6507(2) 0.0344(9) Uani 1 1 d . . . . .
C11 C 0.2461(3) -0.5027(3) 0.0144(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.213440 -0.563426 -0.024376 0.044 Uiso 1 1 calc R . . . .
C76 C 0.9089(3) 0.2774(3) 0.2427(3) 0.0363(9) Uani 1 1 d . . . . .
H76 H 0.952679 0.240316 0.252532 0.044 Uiso 1 1 calc R . . . .
C59 C 0.1405(3) 0.8910(3) 0.3260(3) 0.0381(10) Uani 1 1 d . . . . .
H59 H 0.084458 0.881764 0.285039 0.046 Uiso 1 1 calc R . . . .
C91 C 1.0981(3) -0.0254(3) -0.3254(3) 0.0384(10) Uani 1 1 d . . . . .
H91 H 1.136849 -0.022271 -0.360781 0.046 Uiso 1 1 calc R . . . .
C80 C 0.8485(2) 0.1000(3) 0.0496(2) 0.0305(9) Uani 1 1 d . . . . .
C4 C 0.3352(3) -0.0956(3) 0.2277(2) 0.0358(9) Uani 1 1 d . . . . .
H4 H 0.314630 -0.104667 0.272028 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1412(2) 0.6535(3) 0.2948(3) 0.0327(9) Uani 1 1 d . . . . .
C15 C 0.0448(2) -0.3613(3) 0.0456(2) 0.0330(9) Uani 1 1 d . . . . .
H15 H 0.081062 -0.371923 0.091146 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4220(3) 0.8498(3) 0.7798(2) 0.0340(9) Uani 1 1 d . . . . .
H36 H 0.465237 0.886042 0.834149 0.041 Uiso 1 1 calc R . . . .
C42 C 0.3471(3) 1.0548(3) 0.6965(3) 0.0414(10) Uani 1 1 d . . . . .
H42 H 0.345660 0.998271 0.646072 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3419(3) -0.3261(3) 0.1270(3) 0.0331(9) Uani 1 1 d . . . . .
C35 C 0.4292(3) 0.7574(3) 0.7296(3) 0.0385(10) Uani 1 1 d . . . . .
H35 H 0.477110 0.729932 0.749805 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6033(3) 0.5148(3) 0.2000(3) 0.0378(10) Uani 1 1 d . . . . .
H24 H 0.652427 0.563473 0.217971 0.045 Uiso 1 1 calc R . . . .
C50 C 0.1828(3) 0.5852(3) 0.2431(3) 0.0338(9) Uani 1 1 d . . . . .
H50 H 0.205712 0.591975 0.198895 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3765(3) -0.1620(3) 0.1729(3) 0.0359(9) Uani 1 1 d . . . . .
C77 C 0.8327(3) 0.2371(3) 0.1741(2) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.5822(3) 0.4441(3) 0.1138(3) 0.0405(10) Uani 1 1 d . . . . .
H23 H 0.615765 0.446896 0.074314 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4062(3) -0.1507(3) 0.1077(3) 0.0420(10) Uani 1 1 d . . . . .
H6 H 0.434687 -0.197352 0.070164 0.050 Uiso 1 1 calc R . . . .
C90 C 1.1060(3) 0.0501(3) -0.2442(3) 0.0371(10) Uani 1 1 d . . . . .
H90 H 1.151447 0.102608 -0.224687 0.045 Uiso 1 1 calc R . . . .
C70 C 0.8633(3) 0.6087(3) 0.2481(3) 0.0417(10) Uani 1 1 d . . . . .
H70 H 0.858343 0.555929 0.193482 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1095(3) 0.6464(3) 0.3615(3) 0.0372(10) Uani 1 1 d . . . . .
H52 H 0.081549 0.694781 0.397654 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3747(3) -0.4033(3) 0.1308(3) 0.0413(10) Uani 1 1 d . . . . .
H9 H 0.429900 -0.396371 0.171763 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2706(3) 0.9934(3) 0.4385(3) 0.0391(10) Uani 1 1 d . . . . .
H57 H 0.303707 1.054595 0.474377 0.047 Uiso 1 1 calc R . . . .
C58 C 0.1889(3) 0.9798(3) 0.3786(3) 0.0447(11) Uani 1 1 d . . . . .
H58 H 0.165950 1.031972 0.373744 0.054 Uiso 1 1 calc R . . . .
C44 C 0.3521(3) 1.2212(3) 0.7680(3) 0.0493(12) Uani 1 1 d . . . . .
H44 H 0.355180 1.278401 0.763493 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2978(3) 0.7441(3) 0.6215(3) 0.0507(12) Uani 1 1 d . . . . .
H39 H 0.255033 0.707762 0.566857 0.061 Uiso 1 1 calc R . . . .
C73 C 0.8814(3) 0.7675(3) 0.4121(3) 0.0389(10) Uani 1 1 d . . . . .
H73 H 0.887729 0.820747 0.466745 0.047 Uiso 1 1 calc R . . . .
C72 C 0.8748(3) 0.7757(3) 0.3363(3) 0.0500(12) Uani 1 1 d . . . . .
H72 H 0.876965 0.836091 0.338290 0.060 Uiso 1 1 calc R . . . .
C71 C 0.8648(3) 0.6972(3) 0.2553(3) 0.0487(12) Uani 1 1 d . . . . .
H71 H 0.858838 0.705919 0.203907 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2900(3) 0.8364(3) 0.6715(3) 0.0490(12) Uani 1 1 d . . . . .
H38 H 0.241878 0.863586 0.651271 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3262(3) -0.4909(3) 0.0741(3) 0.0447(11) Uani 1 1 d . . . . .
H10 H 0.348702 -0.544368 0.076565 0.054 Uiso 1 1 calc R . . . .
C79 C 0.7823(3) 0.3851(3) 0.2140(3) 0.0571(14) Uani 1 1 d . . . . .
H79 H 0.739058 0.422468 0.203428 0.069 Uiso 1 1 calc R . . . .
C43 C 0.3488(3) 1.1392(3) 0.6941(3) 0.0521(12) Uani 1 1 d . . . . .
H43 H 0.347766 1.141408 0.640197 0.062 Uiso 1 1 calc R . . . .
C78 C 0.7694(3) 0.2905(3) 0.1593(3) 0.0604(14) Uani 1 1 d . . . . .
H78 H 0.716973 0.262325 0.111550 0.073 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Zn1 N4 91.51(11) . 1_544 ?
O2 Zn1 N1 107.74(11) . . ?
O6 Zn1 O2 117.63(10) 2 . ?
O6 Zn1 N4 118.40(11) 2 1_544 ?
O6 Zn1 N1 98.39(11) 2 . ?
N1 Zn1 N4 124.10(12) . 1_544 ?
O8 Zn2 N8 115.24(11) 2_666 1_566 ?
O8 Zn2 N5 91.15(11) 2_666 . ?
O11 Zn2 O8 122.29(11) . 2_666 ?
O11 Zn2 N8 95.87(11) . 1_566 ?
O11 Zn2 N5 114.58(11) . . ?
N5 Zn2 N8 119.90(12) . 1_566 ?
C1 O2 Zn1 120.1(2) . . ?
C47 O8 Zn2 115.4(2) . 2_666 ?
C66 O11 Zn2 122.4(2) . . ?
C20 O6 Zn1 113.9(2) . 2 ?
C60 O10 C56 122.1(3) . . ?
C87 N8 Zn2 135.7(2) . 1_544 ?
C86 N8 Zn2 117.6(2) . 1_544 ?
C86 N8 C87 106.0(3) . . ?
C14 O4 C12 119.9(3) . . ?
C26 N2 C28 129.7(3) . . ?
C27 N2 C28 123.4(3) . . ?
C27 N2 C26 106.9(3) . . ?
C77 O14 C80 119.8(3) . . ?
C46 N4 Zn1 133.8(2) . 1_566 ?
C40 N4 Zn1 118.9(2) . 1_566 ?
C40 N4 C46 105.8(3) . . ?
C21 N1 Zn1 137.2(2) . . ?
C27 N1 Zn1 116.9(2) . . ?
C27 N1 C21 105.8(3) . . ?
C86 N7 C83 123.8(3) . . ?
C86 N7 C88 107.4(3) . . ?
C88 N7 C83 128.8(3) . . ?
C8 O3 C5 118.4(3) . . ?
C54 O9 C51 119.0(3) . . ?
C34 O13 C31 121.5(3) . . ?
C67 N5 Zn2 117.6(2) . . ?
C67 N5 C68 105.1(3) . . ?
C68 N5 Zn2 130.2(2) . . ?
C41 N3 C37 126.6(3) . . ?
C40 N3 C41 107.6(3) . . ?
C40 N3 C37 125.5(3) . . ?
C69 N6 C74 129.2(3) . . ?
C67 N6 C69 106.8(3) . . ?
C67 N6 C74 124.0(3) . . ?
O6 C20 C17 117.0(3) . . ?
O5 C20 O6 124.0(3) . . ?
O5 C20 C17 119.0(3) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C28 119.8(3) . . ?
C33 C28 N2 119.1(3) . . ?
C29 C28 N2 120.4(3) . . ?
C29 C28 C33 120.4(3) . . ?
C92 C87 N8 130.5(3) . . ?
C92 C87 C88 120.7(3) . . ?
C88 C87 N8 108.8(3) . . ?
C82 C83 N7 118.5(3) . . ?
C84 C83 N7 120.8(3) . . ?
C84 C83 C82 120.7(3) . . ?
N8 C86 N7 112.2(3) . . ?
N8 C86 H86 123.9 . . ?
N7 C86 H86 123.9 . . ?
C26 C21 N1 109.0(3) . . ?
C22 C21 N1 130.3(3) . . ?
C22 C21 C26 120.6(3) . . ?
N2 C26 C21 105.8(3) . . ?
N2 C26 C25 131.7(3) . . ?
C21 C26 C25 122.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 121.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 C83 119.4(3) . . ?
C81 C82 H82 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
O8 C47 C48 115.6(3) . . ?
O7 C47 O8 123.6(3) . . ?
O7 C47 C48 120.7(3) . . ?
N2 C27 H27 123.8 . . ?
N1 C27 N2 112.5(3) . . ?
N1 C27 H27 123.8 . . ?
C33 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C87 C92 H92 121.6 . . ?
C91 C92 C87 116.7(4) . . ?
C91 C92 H92 121.6 . . ?
C13 C12 O4 121.0(3) . . ?
C11 C12 O4 116.9(3) . . ?
C11 C12 C13 121.9(3) . . ?
C46 C41 N3 105.4(3) . . ?
C42 C41 N3 131.4(4) . . ?
C42 C41 C46 123.1(4) . . ?
N4 C46 C45 130.7(3) . . ?
C41 C46 N4 109.2(3) . . ?
C41 C46 C45 120.1(3) . . ?
C49 C48 C47 120.1(3) . . ?
C53 C48 C47 121.4(3) . . ?
C53 C48 C49 118.5(3) . . ?
N7 C88 C87 105.6(3) . . ?
C89 C88 N7 132.4(3) . . ?
C89 C88 C87 122.0(3) . . ?
O2 C1 C2 115.1(3) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 120.0(3) . . ?
C19 C14 O4 116.3(3) . . ?
C15 C14 O4 123.0(3) . . ?
C15 C14 C19 120.7(3) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C56 C55 C54 118.2(3) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 H22 121.2 . . ?
C26 C25 H25 122.3 . . ?
C24 C25 C26 115.4(4) . . ?
C24 C25 H25 122.3 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C8 118.2(3) . . ?
C8 C13 H13 120.9 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
N4 C40 N3 112.0(3) . . ?
N4 C40 H40 124.0 . . ?
N3 C40 H40 124.0 . . ?
O11 C66 C63 115.6(3) . . ?
O12 C66 O11 124.3(3) . . ?
O12 C66 C63 120.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.7(3) . . ?
C85 C84 H84 120.1 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(4) . . ?
C50 C49 H49 119.5 . . ?
C64 C63 C66 120.8(3) . . ?
C64 C63 C62 119.2(3) . . ?
C62 C63 C66 119.9(3) . . ?
O10 C60 C61 123.5(3) . . ?
O10 C60 C65 115.2(3) . . ?
C61 C60 C65 121.1(3) . . ?
O9 C54 C55 122.7(3) . . ?
O9 C54 C59 115.6(3) . . ?
C59 C54 C55 121.7(4) . . ?
C68 C69 N6 105.7(3) . . ?
C68 C69 C70 122.1(4) . . ?
C70 C69 N6 132.2(4) . . ?
N5 C67 N6 113.2(3) . . ?
N5 C67 H67 123.4 . . ?
N6 C67 H67 123.4 . . ?
C18 C17 C20 120.3(3) . . ?
C16 C17 C20 120.6(3) . . ?
C16 C17 C18 119.1(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C88 C89 H89 121.5 . . ?
C90 C89 C88 117.0(4) . . ?
C90 C89 H89 121.5 . . ?
C75 C74 N6 120.0(3) . . ?
C79 C74 N6 119.8(3) . . ?
C79 C74 C75 120.2(4) . . ?
C36 C37 N3 119.4(3) . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 N3 120.3(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61 120.5 . . ?
O13 C31 C32 113.4(3) . . ?
C30 C31 O13 125.4(3) . . ?
C30 C31 C32 121.2(3) . . ?
C2 C7 H7 119.6 . . ?
C2 C7 C6 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C46 C45 H45 121.9 . . ?
C44 C45 C46 116.1(4) . . ?
C44 C45 H45 121.9 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.1(3) . . ?
C61 C62 H62 119.5 . . ?
C48 C53 H53 119.5 . . ?
C48 C53 C52 121.1(3) . . ?
C52 C53 H53 119.5 . . ?
C84 C85 H85 120.4 . . ?
C80 C85 C84 119.3(3) . . ?
C80 C85 H85 120.4 . . ?
C55 C56 O10 122.9(3) . . ?
C57 C56 O10 115.5(3) . . ?
C57 C56 C55 121.5(3) . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C69 C68 N5 109.3(3) . . ?
C73 C68 N5 129.8(3) . . ?
C73 C68 C69 120.9(3) . . ?
C60 C65 C64 119.3(3) . . ?
C60 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C35 C34 O13 117.2(4) . . ?
C39 C34 O13 122.4(4) . . ?
C39 C34 C35 120.3(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C54 C59 H59 120.7 . . ?
C58 C59 C54 118.6(4) . . ?
C58 C59 H59 120.7 . . ?
C92 C91 H91 119.1 . . ?
C92 C91 C90 121.8(4) . . ?
C90 C91 H91 119.1 . . ?
C81 C80 O14 114.9(3) . . ?
C85 C80 O14 124.2(3) . . ?
C85 C80 C81 120.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
O9 C51 C52 119.4(4) . . ?
C50 C51 O9 119.1(3) . . ?
C50 C51 C52 121.4(4) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.7(4) . . ?
C35 C36 H36 120.1 . . ?
C41 C42 H42 122.0 . . ?
C43 C42 C41 116.1(4) . . ?
C43 C42 H42 122.0 . . ?
O3 C8 C13 122.9(3) . . ?
C9 C8 O3 116.2(3) . . ?
C9 C8 C13 120.9(4) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C25 C24 H24 118.6 . . ?
C25 C24 C23 122.8(3) . . ?
C23 C24 H24 118.6 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C4 C5 O3 118.2(4) . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 O3 120.2(4) . . ?
C76 C77 O14 118.7(4) . . ?
C76 C77 C78 120.4(4) . . ?
C78 C77 O14 120.7(4) . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C89 C90 C91 121.7(3) . . ?
C89 C90 H90 119.1 . . ?
C91 C90 H90 119.1 . . ?
C69 C70 H70 122.0 . . ?
C71 C70 C69 116.0(4) . . ?
C71 C70 H70 122.0 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C45 C44 H44 118.6 . . ?
C45 C44 C43 122.8(4) . . ?
C43 C44 H44 118.6 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C68 C73 H73 121.5 . . ?
C72 C73 C68 117.1(4) . . ?
C72 C73 H73 121.5 . . ?
C73 C72 H72 119.2 . . ?
C73 C72 C71 121.7(4) . . ?
C71 C72 H72 119.2 . . ?
C70 C71 C72 122.2(4) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C74 C79 H79 120.0 . . ?
C74 C79 C78 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C42 C43 C44 121.7(4) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C77 C78 C79 119.8(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.968(2) . ?
Zn1 O6 1.956(2) 2 ?
Zn1 N4 2.022(3) 1_544 ?
Zn1 N1 2.004(3) . ?
Zn2 O8 1.956(2) 2_666 ?
Zn2 O11 1.931(2) . ?
Zn2 N8 2.033(3) 1_566 ?
Zn2 N5 2.023(3) . ?
O2 C1 1.290(4) . ?
O8 C47 1.290(4) . ?
O11 C66 1.281(4) . ?
O6 C20 1.274(4) . ?
O1 C1 1.232(4) . ?
O7 C47 1.232(4) . ?
O5 C20 1.233(4) . ?
O10 C60 1.380(4) . ?
O10 C56 1.391(4) . ?
N8 C87 1.401(4) . ?
N8 C86 1.317(4) . ?
O12 C66 1.232(4) . ?
O4 C12 1.387(4) . ?
O4 C14 1.383(4) . ?
N2 C28 1.440(4) . ?
N2 C26 1.393(4) . ?
N2 C27 1.360(4) . ?
O14 C80 1.390(4) . ?
O14 C77 1.390(4) . ?
N4 C46 1.394(4) . ?
N4 C40 1.329(4) . ?
N1 C21 1.395(4) . ?
N1 C27 1.321(4) . ?
N7 C83 1.443(4) . ?
N7 C86 1.360(4) . ?
N7 C88 1.389(4) . ?
O3 C8 1.383(4) . ?
O3 C5 1.398(4) . ?
O9 C54 1.382(4) . ?
O9 C51 1.389(4) . ?
O13 C31 1.387(4) . ?
O13 C34 1.384(4) . ?
N5 C67 1.327(4) . ?
N5 C68 1.397(4) . ?
N3 C41 1.395(5) . ?
N3 C40 1.348(4) . ?
N3 C37 1.439(4) . ?
N6 C69 1.397(5) . ?
N6 C67 1.344(4) . ?
N6 C74 1.438(4) . ?
C20 C17 1.504(5) . ?
C33 H33 0.9500 . ?
C33 C28 1.391(5) . ?
C33 C32 1.375(5) . ?
C28 C29 1.374(5) . ?
C87 C92 1.395(5) . ?
C87 C88 1.398(5) . ?
C83 C82 1.385(5) . ?
C83 C84 1.381(5) . ?
C86 H86 0.9500 . ?
C21 C26 1.394(5) . ?
C21 C22 1.391(5) . ?
C26 C25 1.397(5) . ?
C2 C1 1.504(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.386(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.380(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C47 C48 1.501(5) . ?
C27 H27 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.391(5) . ?
C92 H92 0.9500 . ?
C92 C91 1.390(5) . ?
C12 C13 1.383(5) . ?
C12 C11 1.376(5) . ?
C41 C46 1.389(5) . ?
C41 C42 1.386(5) . ?
C46 C45 1.398(5) . ?
C48 C49 1.392(5) . ?
C48 C53 1.384(5) . ?
C88 C89 1.388(5) . ?
C14 C19 1.380(5) . ?
C14 C15 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(5) . ?
C55 C56 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.390(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(5) . ?
C40 H40 0.9500 . ?
C66 C63 1.497(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.390(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C63 C64 1.389(5) . ?
C63 C62 1.390(5) . ?
C60 C61 1.380(5) . ?
C60 C65 1.387(5) . ?
C54 C59 1.382(5) . ?
C69 C68 1.391(5) . ?
C69 C70 1.395(5) . ?
C67 H67 0.9500 . ?
C17 C18 1.387(5) . ?
C17 C16 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(5) . ?
C74 C75 1.373(5) . ?
C74 C79 1.372(5) . ?
C37 C36 1.367(5) . ?
C37 C38 1.381(5) . ?
C18 H18 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(5) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.387(5) . ?
C85 H85 0.9500 . ?
C85 C80 1.378(5) . ?
C56 C57 1.374(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(5) . ?
C68 C73 1.388(5) . ?
C65 H65 0.9500 . ?
C34 C35 1.374(5) . ?
C34 C39 1.365(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.372(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C51 C50 1.367(5) . ?
C51 C52 1.389(5) . ?
C15 H15 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(6) . ?
C8 C9 1.374(5) . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.398(6) . ?
C50 H50 0.9500 . ?
C5 C6 1.379(5) . ?
C77 C78 1.372(6) . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C90 H90 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.364(6) . ?
C52 H52 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(5) . ?
C58 H58 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.364(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.403(6) . ?
C71 H71 0.9500 . ?
C38 H38 0.9500 . ?
C10 H10 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.380(6) . ?
C43 H43 0.9500 . ?
C78 H78 0.9500 . ?
