#------------------------------------------------------------------------------
#$Date: 2021-10-18 12:53:06 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564987.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_1564987
loop_
_publ_author_name
'Lozan, Vasile'
'Makhloufi, Gamall'
'Druta, Vadim'
'Bourosh, Paulina'
'Kravtsov, Victor Ch.'
'Marangoci, Narcisa'
'Heering, Christian'
'Janiak, Christoph'
_publ_section_title
;
 Synthesis and structure of zinc(II) and cobalt(II) coordination polymers
 involving the elongated 2′,3′,5′,6′
 tetramethylterphenyl-4, 4″-dicarboxylate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119500
_journal_paper_doi               10.1016/j.ica.2020.119500
_journal_volume                  506
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C58 H48 N2 O8 Zn2, C29 H24 N O4 Zn'
_chemical_formula_sum            'C87 H72 N3 O12 Zn3'
_chemical_formula_weight         1547.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.746(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.387(2)
_cell_length_b                   25.383(2)
_cell_length_c                   13.9530(10)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.332
_cell_measurement_theta_min      2.235
_cell_volume                     10372.3(13)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans, π scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            103990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.652
_diffrn_reflns_theta_max         19.652
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     871
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+106.2936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7881
_reflns_number_total             9206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp7_terphenyl_zn_sq-new.cif
_cod_data_source_block           terphenyl_zn_sq
_cod_original_cell_volume        10372.3(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1564987
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.59752(4) 0.68140(7) 0.70844(9) 0.0240(4) Uani 1 1 d . U . . .
O1 O 0.5488(4) 0.6273(5) 0.7278(8) 0.045(3) Uani 1 1 d . U . . .
N1 N 0.6001(3) 0.6795(6) 0.5633(7) 0.027(2) Uani 1 1 d . U . . .
C1 C 0.5305(6) 0.6209(7) 0.8113(13) 0.043(4) Uani 1 1 d . U . . .
Zn2 Zn 0.60249(4) 0.68463(7) 0.91643(9) 0.0241(4) Uani 1 1 d . U . . .
O2 O 0.5459(4) 0.6423(5) 0.8871(8) 0.049(3) Uani 1 1 d . U . . .
N2 N 0.6033(3) 0.6880(7) 0.0597(7) 0.037(3) Uani 1 1 d . U . . .
C2 C 0.4933(5) 0.5841(7) 0.8104(12) 0.039(4) Uani 1 1 d . U . . .
Zn3 Zn 0.99736(7) 0.72728(8) 0.39574(13) 0.0540(6) Uani 1 1 d . U . . .
O3 O 0.1465(4) 0.2367(5) 0.7383(8) 0.044(3) Uani 1 1 d . U . . .
C3 C 0.4675(5) 0.5794(6) 0.8901(11) 0.040(4) Uani 1 1 d . U . . .
H3 H 0.4746 0.6010 0.9449 0.048 Uiso 1 1 calc R U . . .
O4 O 0.1572(4) 0.2297(5) 0.8995(8) 0.049(3) Uani 1 1 d . U . . .
C4 C 0.4329(5) 0.5449(6) 0.8905(11) 0.045(4) Uani 1 1 d . U . . .
H4 H 0.4159 0.5441 0.9455 0.054 Uiso 1 1 calc R U . . .
O5 O 0.6454(4) 0.6268(4) 0.7482(8) 0.033(3) Uani 1 1 d . U . . .
C5 C 0.4211(6) 0.5124(7) 0.8209(12) 0.049(5) Uani 1 1 d . U . . .
O6 O 0.6426(4) 0.6200(5) 0.9052(8) 0.047(3) Uani 1 1 d . U . . .
C6 C 0.4479(5) 0.5131(7) 0.7364(12) 0.041(4) Uani 1 1 d . U . . .
H6 H 0.4421 0.4886 0.6854 0.049 Uiso 1 1 calc R U . . .
O7 O 1.0487(4) 0.2380(5) 0.7205(8) 0.037(3) Uani 1 1 d . U . . .
C7 C 0.4809(6) 0.5496(7) 0.7339(12) 0.041(4) Uani 1 1 d . U . . .
H7 H 0.4967 0.5522 0.6773 0.049 Uiso 1 1 calc R U . . .
O8 O 1.0638(4) 0.2534(5) 0.8757(8) 0.050(3) Uani 1 1 d . U . . .
C8 C 0.3849(6) 0.4694(8) 0.8261(12) 0.054(4) Uani 1 1 d . U . . .
O9 O 0.9545(6) 0.6682(6) 0.4119(10) 0.091(5) Uani 1 1 d . U . . .
C9 C 0.3387(6) 0.4888(8) 0.8077(14) 0.059(5) Uani 1 1 d . U . . .
O10 O 0.9536(5) 0.6768(7) 0.5715(9) 0.092(5) Uani 1 1 d . U . . .
C10 C 0.3043(6) 0.4492(7) 0.8149(11) 0.042(4) Uani 1 1 d . U . . .
O11 O 0.5435(5) 0.2870(6) 0.4285(10) 0.078(4) Uani 1 1 d . U . . .
C11 C 0.3150(6) 0.3966(7) 0.8318(12) 0.046(4) Uani 1 1 d . U . . .
O12 O 0.5532(4) 0.2792(6) 0.5886(9) 0.071(4) Uani 1 1 d . U . . .
C12 C 0.3605(6) 0.3817(7) 0.8474(13) 0.048(4) Uani 1 1 d . U . . .
C13 C 0.3944(6) 0.4197(8) 0.8463(12) 0.050(4) Uani 1 1 d . U . . .
C14 C 0.3253(7) 0.5455(8) 0.791(2) 0.095(8) Uani 1 1 d . U . . .
H14A H 0.3529 0.5672 0.7910 0.143 Uiso 1 1 calc R U . . .
H14B H 0.3067 0.5574 0.8414 0.143 Uiso 1 1 calc R U . . .
H14C H 0.3078 0.5488 0.7280 0.143 Uiso 1 1 calc R U . . .
C15 C 0.2548(6) 0.4667(8) 0.7959(16) 0.065(6) Uani 1 1 d . U . . .
H15A H 0.2523 0.4921 0.7428 0.098 Uiso 1 1 calc R U . . .
H15B H 0.2447 0.4832 0.8539 0.098 Uiso 1 1 calc R U . . .
H15C H 0.2356 0.4360 0.7788 0.098 Uiso 1 1 calc R U . . .
C16 C 0.3712(6) 0.3231(7) 0.8598(13) 0.056(5) Uani 1 1 d . U . . .
H16A H 0.3428 0.3028 0.8518 0.084 Uiso 1 1 calc R U . . .
H16B H 0.3862 0.3169 0.9242 0.084 Uiso 1 1 calc R U . . .
H16C H 0.3915 0.3120 0.8113 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4444(6) 0.4027(9) 0.8673(18) 0.086(7) Uani 1 1 d . U . . .
H17A H 0.4590 0.4006 0.8068 0.129 Uiso 1 1 calc R U . . .
H17B H 0.4455 0.3681 0.8986 0.129 Uiso 1 1 calc R U . . .
H17C H 0.4605 0.4286 0.9097 0.129 Uiso 1 1 calc R U . . .
C18 C 0.2044(5) 0.2879(7) 0.8197(12) 0.035(4) Uani 1 1 d . U . . .
C19 C 0.2180(6) 0.3102(7) 0.7406(13) 0.042(4) Uani 1 1 d . U . . .
H19 H 0.2021 0.3017 0.6805 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2540(6) 0.3451(7) 0.7415(13) 0.048(5) Uani 1 1 d . U . . .
H20 H 0.2634 0.3595 0.6834 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2758(6) 0.3584(7) 0.8288(13) 0.038(4) Uani 1 1 d . U . . .
C22 C 0.2640(6) 0.3344(6) 0.9135(12) 0.039(4) Uani 1 1 d . U . . .
H22 H 0.2812 0.3414 0.9728 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2292(6) 0.3024(8) 0.9105(13) 0.052(5) Uani 1 1 d . U . . .
H23 H 0.2198 0.2883 0.9688 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1657(6) 0.2504(7) 0.8220(13) 0.034(4) Uani 1 1 d . U . . .
C25 C 0.6609(5) 0.6118(7) 0.8259(14) 0.032(4) Uani 1 1 d . U . . .
C26 C 0.6996(6) 0.5721(7) 0.8306(12) 0.042(5) Uani 1 1 d . U . . .
C27 C 0.7142(6) 0.5512(6) 0.7419(11) 0.034(4) Uani 1 1 d . U . . .
H27 H 0.6984 0.5605 0.6822 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7498(6) 0.5189(7) 0.7438(13) 0.041(5) Uani 1 1 d . U . . .
H28 H 0.7577 0.5045 0.6846 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7763(6) 0.5048(7) 0.8281(14) 0.049(5) Uani 1 1 d . U . . .
C30 C 0.7642(9) 0.5219(11) 0.9075(17) 0.120(12) Uani 1 1 d . U . . .
H30 H 0.7799 0.5096 0.9654 0.144 Uiso 1 1 calc R U . . .
C31 C 0.7244(7) 0.5622(9) 0.9141(15) 0.069(7) Uani 1 1 d . U . . .
H31 H 0.7181 0.5785 0.9729 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8167(4) 0.4704(5) 0.8214(9) 0.051(4) Uani 1 1 d G U . . .
C33 C 0.8594(4) 0.4936(4) 0.8198(8) 0.057(5) Uani 1 1 d G U . . .
C34 C 0.8977(3) 0.4624(5) 0.8105(9) 0.052(4) Uani 1 1 d G U . . .
C35 C 0.8932(4) 0.4080(5) 0.8029(9) 0.059(4) Uani 1 1 d G U . . .
C36 C 0.8504(4) 0.3848(4) 0.8045(9) 0.060(5) Uani 1 1 d G U . . .
C37 C 0.8122(3) 0.4160(5) 0.8138(9) 0.067(5) Uani 1 1 d G U . . .
C38 C 0.8637(8) 0.5551(8) 0.8354(19) 0.097(8) Uani 1 1 d . U . . .
H38A H 0.8837 0.5699 0.7894 0.145 Uiso 1 1 calc R U . . .
H38B H 0.8767 0.5623 0.9011 0.145 Uiso 1 1 calc R U . . .
H38C H 0.8334 0.5713 0.8254 0.145 Uiso 1 1 calc R U . . .
C39 C 0.9438(6) 0.4871(9) 0.8016(15) 0.078(6) Uani 1 1 d . U . . .
H39A H 0.9651 0.4602 0.7820 0.116 Uiso 1 1 calc R U . . .
H39B H 0.9553 0.5020 0.8637 0.116 Uiso 1 1 calc R U . . .
H39C H 0.9409 0.5151 0.7532 0.116 Uiso 1 1 calc R U . . .
C40 C 0.8456(6) 0.3256(7) 0.8010(15) 0.067(6) Uani 1 1 d . U . . .
H40A H 0.8145 0.3163 0.7761 0.100 Uiso 1 1 calc R U . . .
H40B H 0.8518 0.3111 0.8658 0.100 Uiso 1 1 calc R U . . .
H40C H 0.8675 0.3109 0.7587 0.100 Uiso 1 1 calc R U . . .
C41 C 0.7636(7) 0.3866(9) 0.8186(18) 0.087(7) Uani 1 1 d . U . . .
H41A H 0.7418 0.4109 0.8448 0.130 Uiso 1 1 calc R U . . .
H41B H 0.7676 0.3556 0.8602 0.130 Uiso 1 1 calc R U . . .
H41C H 0.7520 0.3757 0.7538 0.130 Uiso 1 1 calc R U . . .
C42 C 1.0084(6) 0.3029(7) 0.7940(12) 0.045(5) Uani 1 1 d . U . . .
C43 C 1.0013(6) 0.3319(8) 0.8714(12) 0.061(5) Uani 1 1 d . U . . .
H43 H 1.0224 0.3289 0.9265 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9646(7) 0.3661(8) 0.8754(14) 0.076(7) Uani 1 1 d . U . . .
H44 H 0.9598 0.3832 0.9343 0.092 Uiso 1 1 calc R U . . .
C45 C 0.9362(6) 0.3753(8) 0.7984(13) 0.058(5) Uani 1 1 d . U . . .
C46 C 0.9445(6) 0.3476(7) 0.7110(12) 0.040(4) Uani 1 1 d . U . . .
H46 H 0.9247 0.3524 0.6543 0.048 Uiso 1 1 calc R U . . .
C47 C 0.9801(5) 0.3153(7) 0.7108(12) 0.038(4) Uani 1 1 d . U . . .
H47 H 0.9868 0.2999 0.6516 0.045 Uiso 1 1 calc R U . . .
C48 C 1.0432(5) 0.2631(7) 0.7969(12) 0.033(4) Uani 1 1 d . U . . .
C49 C 0.9384(9) 0.6590(9) 0.4946(18) 0.096(8) Uani 1 1 d . U . . .
C50 C 0.8958(8) 0.6209(9) 0.4858(15) 0.085(7) Uani 1 1 d . U . . .
C51 C 0.8804(9) 0.6081(11) 0.5741(14) 0.118(11) Uani 1 1 d . U . . .
H51 H 0.8916 0.6251 0.6320 0.141 Uiso 1 1 calc R U . . .
C52 C 0.8453(9) 0.5662(11) 0.5725(15) 0.113(10) Uani 1 1 d . U . . .
H52 H 0.8375 0.5520 0.6320 0.135 Uiso 1 1 calc R U . . .
C53 C 0.8234(7) 0.5470(8) 0.4885(14) 0.065(5) Uani 1 1 d . U . . .
C54 C 0.8455(9) 0.5574(11) 0.4071(16) 0.114(10) Uani 1 1 d . U . . .
H54 H 0.8353 0.5394 0.3496 0.137 Uiso 1 1 calc R U . . .
C55 C 0.8813(9) 0.5921(10) 0.4033(16) 0.104(9) Uani 1 1 d . U . . .
H55 H 0.8960 0.5963 0.3457 0.125 Uiso 1 1 calc R U . . .
C56 C 0.7846(4) 0.5116(5) 0.4919(9) 0.058(4) Uani 1 1 d G U . . .
C57 C 0.7404(5) 0.5314(3) 0.4797(10) 0.068(5) Uani 1 1 d G U . . .
C58 C 0.7033(3) 0.4978(5) 0.4845(9) 0.060(5) Uani 1 1 d G U . . .
C59 C 0.7104(3) 0.4443(4) 0.5015(8) 0.047(4) Uani 1 1 d G U . . .
C60 C 0.7546(4) 0.4245(4) 0.5137(9) 0.046(4) Uani 1 1 d G U . . .
C61 C 0.7917(3) 0.4581(5) 0.5089(9) 0.062(5) Uani 1 1 d G U . . .
C63 C 0.6563(7) 0.5194(8) 0.4782(19) 0.092(8) Uani 1 1 d . U . . .
H63A H 0.6515 0.5420 0.4213 0.139 Uiso 1 1 calc R U . . .
H63B H 0.6520 0.5402 0.5360 0.139 Uiso 1 1 calc R U . . .
H63C H 0.6342 0.4904 0.4733 0.139 Uiso 1 1 calc R U . . .
C62 C 0.7326(14) 0.5829(13) 0.454(4) 0.28(3) Uani 1 1 d . U . . .
H62A H 0.7610 0.6030 0.4651 0.419 Uiso 1 1 calc R U . . .
H62B H 0.7095 0.5978 0.4928 0.419 Uiso 1 1 calc R U . . .
H62C H 0.7218 0.5847 0.3858 0.419 Uiso 1 1 calc R U . . .
C64 C 0.7643(5) 0.3690(6) 0.5317(11) 0.038(4) Uani 1 1 d . U . . .
H64A H 0.7818 0.3550 0.4807 0.056 Uiso 1 1 calc R U . . .
H64B H 0.7355 0.3496 0.5327 0.056 Uiso 1 1 calc R U . . .
H64C H 0.7820 0.3650 0.5939 0.056 Uiso 1 1 calc R U . . .
C65 C 0.8421(7) 0.4355(10) 0.5250(15) 0.077(6) Uani 1 1 d . U . . .
H65A H 0.8454 0.4053 0.4822 0.116 Uiso 1 1 calc R U . . .
H65B H 0.8482 0.4241 0.5920 0.116 Uiso 1 1 calc R U . . .
H65C H 0.8640 0.4629 0.5107 0.116 Uiso 1 1 calc R U . . .
C66 C 0.5992(6) 0.3387(7) 0.5074(13) 0.046(4) Uani 1 1 d . U . . .
C67 C 0.6121(6) 0.3581(7) 0.4192(13) 0.051(4) Uani 1 1 d . U . . .
H67 H 0.5964 0.3461 0.3609 0.062 Uiso 1 1 calc R U . . .
C68 C 0.6473(6) 0.3947(8) 0.4157(13) 0.053(5) Uani 1 1 d . U . . .
H68 H 0.6551 0.4090 0.3563 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6719(6) 0.4100(7) 0.5062(13) 0.048(4) Uani 1 1 d . U . . .
C70 C 0.6581(6) 0.3878(8) 0.5917(13) 0.060(5) Uani 1 1 d . U . . .
H70 H 0.6746 0.3959 0.6512 0.071 Uiso 1 1 calc R U . . .
C71 C 0.6211(7) 0.3548(8) 0.5903(14) 0.065(6) Uani 1 1 d . U . . .
H71 H 0.6107 0.3430 0.6494 0.078 Uiso 1 1 calc R U . . .
C72 C 0.5629(7) 0.2995(8) 0.5135(15) 0.055(5) Uani 1 1 d . U . . .
C73 C 0.5671(6) 0.6597(7) 0.5076(11) 0.052(5) Uani 1 1 d . U . . .
H73 H 0.5420 0.6439 0.5350 0.062 Uiso 1 1 calc R U . . .
C74 C 0.5679(6) 0.6612(8) 0.4112(11) 0.073(7) Uani 1 1 d . U . . .
H74 H 0.5436 0.6454 0.3724 0.088 Uiso 1 1 calc R U . . .
C75 C 0.6033(4) 0.6853(8) 0.3661(8) 0.030(3) Uani 1 1 d . U . . .
C76 C 0.6374(5) 0.7024(6) 0.4235(10) 0.042(5) Uani 1 1 d . U . . .
H76 H 0.6641 0.7146 0.3966 0.051 Uiso 1 1 calc R U . . .
C77 C 0.6357(5) 0.7033(7) 0.5235(10) 0.061(6) Uani 1 1 d . U . . .
H77 H 0.6591 0.7204 0.5632 0.073 Uiso 1 1 calc R U . . .
C78 C 0.6427(4) 0.6838(7) 0.1190(8) 0.026(3) Uani 1 1 d . U . . .
H78 H 0.6709 0.6820 0.0905 0.031 Uiso 1 1 calc R U . . .
C79 C 0.6436(4) 0.6820(7) 0.2139(8) 0.028(3) Uani 1 1 d . U . . .
H79 H 0.6719 0.6770 0.2509 0.034 Uiso 1 1 calc R U . . .
C80 C 0.6040(4) 0.6873(7) 0.2601(8) 0.021(3) Uani 1 1 d . U . . .
C81 C 0.5653(5) 0.6975(9) 0.1994(11) 0.070(7) Uani 1 1 d . U . . .
H81 H 0.5369 0.7019 0.2264 0.084 Uiso 1 1 calc R U . . .
C82 C 0.5665(5) 0.7014(6) 0.1057(10) 0.036(4) Uani 1 1 d . U . . .
H82 H 0.5402 0.7142 0.0688 0.043 Uiso 1 1 calc R U . . .
N3 N 1.0004(4) 0.7275(5) 0.2534(5) 0.061(4) Uani 1 1 d G U . . .
C83 C 1.0223(7) 0.6874(6) 0.2071(8) 0.22(2) Uani 1 1 d G U . . .
H83 H 1.0364 0.6593 0.2434 0.261 Uiso 1 1 calc R U . . .
C84 C 1.0235(7) 0.6885(7) 0.1078(8) 0.22(2) Uani 1 1 d G U . . .
H84 H 1.0384 0.6611 0.0762 0.262 Uiso 1 1 calc R U . . .
C85 C 1.0028(6) 0.7296(7) 0.0547(6) 0.073(5) Uani 1 1 d G U . . .
C86 C 0.9810(6) 0.7697(6) 0.1009(8) 0.151(13) Uani 1 1 d G U . . .
H86 H 0.9669 0.7978 0.0646 0.181 Uiso 1 1 calc R U . . .
C87 C 0.9798(6) 0.7686(5) 0.2003(8) 0.098(9) Uani 1 1 d G U . . .
H87 H 0.9648 0.7960 0.2319 0.118 Uiso 1 1 calc R U . . .
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
O1 Zn1 O5 89.0(5) . .
O1 Zn1 O3 160.5(5) . 3
O5 Zn1 O3 87.3(4) . 3
O1 Zn1 N1 101.7(5) . .
O5 Zn1 N1 100.1(5) . .
O3 Zn1 N1 97.8(5) 3 .
O1 Zn1 O7 87.5(4) . 3_455
O5 Zn1 O7 159.4(4) . 3_455
O3 Zn1 O7 89.3(5) 3 3_455
N1 Zn1 O7 100.5(5) . 3_455
O1 Zn1 Zn2 82.1(3) . .
O5 Zn1 Zn2 76.6(3) . .
O3 Zn1 Zn2 78.4(3) 3 .
N1 Zn1 Zn2 175.0(3) . .
O7 Zn1 Zn2 82.8(3) 3_455 .
C1 O1 Zn1 122.8(11) . .
C73 N1 C77 119.2(12) . .
C73 N1 Zn1 121.4(10) . .
C77 N1 Zn1 119.2(9) . .
O2 C1 O1 123.1(15) . .
O2 C1 C2 121.1(15) . .
O1 C1 C2 115.7(15) . .
O2 Zn2 N2 99.8(5) . 1_556
O2 Zn2 O4 161.4(4) . 3
N2 Zn2 O4 98.6(5) 1_556 3
O2 Zn2 O6 91.6(5) . .
N2 Zn2 O6 98.8(5) 1_556 .
O4 Zn2 O6 88.7(5) 3 .
O2 Zn2 O8 88.2(5) . 3_455
N2 Zn2 O8 101.1(5) 1_556 3_455
O4 Zn2 O8 85.2(5) 3 3_455
O6 Zn2 O8 159.9(5) . 3_455
O2 Zn2 Zn1 78.9(3) . .
N2 Zn2 Zn1 177.7(3) 1_556 .
O4 Zn2 Zn1 82.7(3) 3 .
O6 Zn2 Zn1 83.2(3) . .
O8 Zn2 Zn1 77.0(3) 3_455 .
C1 O2 Zn2 130.6(10) . .
C82 N2 C78 113.8(11) . .
C82 N2 Zn2 122.9(9) . 1_554
C78 N2 Zn2 122.7(8) . 1_554
C3 C2 C7 115.2(14) . .
C3 C2 C1 120.6(15) . .
C7 C2 C1 124.1(15) . .
O10 Zn3 O9 86.6(7) 2_756 .
O10 Zn3 N3 98.2(5) 2_756 .
O9 Zn3 N3 101.3(6) . .
O10 Zn3 O12 160.3(5) 2_756 4_656
O9 Zn3 O12 90.0(6) . 4_656
N3 Zn3 O12 101.6(5) . 4_656
O10 Zn3 O11 88.4(7) 2_756 3
O9 Zn3 O11 160.7(6) . 3
N3 Zn3 O11 97.8(6) . 3
O12 Zn3 O11 88.4(6) 4_656 3
O10 Zn3 Zn3 77.8(4) 2_756 2_756
O9 Zn3 Zn3 82.4(4) . 2_756
N3 Zn3 Zn3 174.4(4) . 2_756
O12 Zn3 Zn3 82.5(4) 4_656 2_756
O11 Zn3 Zn3 78.3(4) 3 2_756
C24 O3 Zn1 128.1(10) . 3_445
C4 C3 C2 121.2(15) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C24 O4 Zn2 124.3(10) . 3_445
C5 C4 C3 124.5(16) . .
C5 C4 H4 117.7 . .
C3 C4 H4 117.7 . .
C25 O5 Zn1 132.0(11) . .
C4 C5 C6 117.7(15) . .
C4 C5 C8 124.1(16) . .
C6 C5 C8 117.8(15) . .
C25 O6 Zn2 118.9(11) . .
C7 C6 C5 117.7(16) . .
C7 C6 H6 121.2 . .
C5 C6 H6 121.2 . .
C48 O7 Zn1 124.2(10) . 3_545
C6 C7 C2 123.5(16) . .
C6 C7 H7 118.2 . .
C2 C7 H7 118.2 . .
C48 O8 Zn2 127.6(11) . 3_545
C13 C8 C9 122.9(16) . .
C13 C8 C5 123.9(17) . .
C9 C8 C5 113.2(16) . .
C49 O9 Zn3 121.1(14) . .
C10 C9 C8 113.9(17) . .
C10 C9 C14 120.4(17) . .
C8 C9 C14 125.5(16) . .
C49 O10 Zn3 131.4(15) . 2_756
C11 C10 C9 122.4(16) . .
C11 C10 C15 120.6(14) . .
C9 C10 C15 116.8(16) . .
C72 O11 Zn3 127.4(13) . 3_445
C12 C11 C10 119.4(14) . .
C12 C11 C21 123.6(16) . .
C10 C11 C21 117.0(15) . .
C72 O12 Zn3 126.5(14) . 4_646
C13 C12 C11 119.4(17) . .
C13 C12 C16 122.4(16) . .
C11 C12 C16 118.0(15) . .
C8 C13 C12 121.8(17) . .
C8 C13 C17 119.5(16) . .
C12 C13 C17 118.6(17) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 116.8(16) . .
C19 C18 C24 125.0(16) . .
C23 C18 C24 118.3(16) . .
C18 C19 C20 123.2(17) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 117.9(16) . .
C21 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
C20 C21 C22 120.9(15) . .
C20 C21 C11 118.9(15) . .
C22 C21 C11 120.0(15) . .
C23 C22 C21 119.5(16) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C18 121.4(17) . .
C22 C23 H23 119.3 . .
C18 C23 H23 119.3 . .
O4 C24 O3 124.3(15) . .
O4 C24 C18 119.8(15) . .
O3 C24 C18 115.4(15) . .
O5 C25 O6 124.6(15) . .
O5 C25 C26 118.5(16) . .
O6 C25 C26 115.9(15) . .
C31 C26 C27 119.7(16) . .
C31 C26 C25 120.8(17) . .
C27 C26 C25 118.8(15) . .
C28 C27 C26 120.0(15) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 123.8(17) . .
C27 C28 H28 118.1 . .
C29 C28 H28 118.1 . .
C30 C29 C28 118.0(18) . .
C30 C29 C32 122.7(18) . .
C28 C29 C32 119.3(16) . .
C29 C30 C31 123(2) . .
C29 C30 H30 118.6 . .
C31 C30 H30 118.6 . .
C26 C31 C30 115.2(18) . .
C26 C31 H31 122.4 . .
C30 C31 H31 122.4 . .
C33 C32 C37 120.0 . .
C33 C32 C29 118.8(11) . .
C37 C32 C29 121.2(11) . .
C34 C33 C32 120.0 . .
C34 C33 C38 121.3(12) . .
C32 C33 C38 118.6(12) . .
C33 C34 C35 120.0 . .
C33 C34 C39 120.7(11) . .
C35 C34 C39 119.2(11) . .
C36 C35 C34 120.0 . .
C36 C35 C45 121.8(11) . .
C34 C35 C45 118.1(11) . .
C35 C36 C37 120.0 . .
C35 C36 C40 120.2(10) . .
C37 C36 C40 119.7(10) . .
C36 C37 C32 120.0 . .
C36 C37 C41 117.7(10) . .
C32 C37 C41 122.2(10) . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40A 109.5 . .
C36 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C36 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 H41A 109.5 . .
C37 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C37 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C47 115.0(15) . .
C43 C42 C48 121.6(16) . .
C47 C42 C48 123.4(16) . .
C42 C43 C44 123.3(17) . .
C42 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C45 C44 C43 121.2(19) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 117.3(17) . .
C44 C45 C35 122.3(17) . .
C46 C45 C35 120.0(15) . .
C47 C46 C45 119.3(16) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C42 123.2(16) . .
C46 C47 H47 118.4 . .
C42 C47 H47 118.4 . .
O8 C48 O7 124.3(15) . .
O8 C48 C42 117.4(15) . .
O7 C48 C42 118.1(15) . .
O10 C49 O9 125(2) . .
O10 C49 C50 122(2) . .
O9 C49 C50 112.6(19) . .
C51 C50 C55 121(2) . .
C51 C50 C49 113.0(19) . .
C55 C50 C49 125(2) . .
C50 C51 C52 115.7(18) . .
C50 C51 H51 122.1 . .
C52 C51 H51 122.1 . .
C53 C52 C51 122.9(19) . .
C53 C52 H52 118.6 . .
C51 C52 H52 118.6 . .
C52 C53 C54 114(2) . .
C52 C53 C56 120.2(17) . .
C54 C53 C56 124.7(18) . .
C55 C54 C53 125(2) . .
C55 C54 H54 117.7 . .
C53 C54 H54 117.7 . .
C54 C55 C50 119(2) . .
C54 C55 H55 120.5 . .
C50 C55 H55 120.5 . .
C57 C56 C61 120.0 . .
C57 C56 C53 120.0(12) . .
C61 C56 C53 120.0(12) . .
C62 C57 C56 121(2) . .
C62 C57 C58 119(2) . .
C56 C57 C58 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 C63 119.9(12) . .
C57 C58 C63 120.0(12) . .
C58 C59 C60 120.0 . .
C58 C59 C69 119.5(11) . .
C60 C59 C69 120.5(11) . .
C59 C60 C61 120.0 . .
C59 C60 C64 122.6(10) . .
C61 C60 C64 117.4(10) . .
C60 C61 C56 120.0 . .
C60 C61 C65 119.8(12) . .
C56 C61 C65 120.2(12) . .
C58 C63 H63A 109.5 . .
C58 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C58 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C57 C62 H62A 109.5 . .
C57 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C57 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C64 H64A 109.5 . .
C60 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C60 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C61 C65 H65A 109.5 . .
C61 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C61 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 C67 120.2(18) . .
C71 C66 C72 117.1(18) . .
C67 C66 C72 122.6(17) . .
C68 C67 C66 121.3(17) . .
C68 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C67 C68 C69 117.6(17) . .
C67 C68 H68 121.2 . .
C69 C68 H68 121.2 . .
C70 C69 C59 124.4(16) . .
C70 C69 C68 118.2(17) . .
C59 C69 C68 117.3(16) . .
C71 C70 C69 121.1(17) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C66 C71 C70 121.4(19) . .
C66 C71 H71 119.3 . .
C70 C71 H71 119.3 . .
O12 C72 O11 124(2) . .
O12 C72 C66 123.9(19) . .
O11 C72 C66 112.0(18) . .
N1 C73 C74 121.1(15) . .
N1 C73 H73 119.5 . .
C74 C73 H73 119.5 . .
C73 C74 C75 122.4(14) . .
C73 C74 H74 118.8 . .
C75 C74 H74 118.8 . .
C76 C75 C74 115.5(12) . .
C76 C75 C80 121.9(12) . .
C74 C75 C80 122.4(12) . .
C75 C76 C77 122.0(13) . .
C75 C76 H76 119.0 . .
C77 C76 H76 119.0 . .
N1 C77 C76 119.2(13) . .
N1 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
C79 C78 N2 123.5(10) . .
C79 C78 H78 118.2 . .
N2 C78 H78 118.2 . .
C78 C79 C80 121.1(11) . .
C78 C79 H79 119.5 . .
C80 C79 H79 119.5 . .
C79 C80 C81 114.4(11) . .
C79 C80 C75 123.0(10) . .
C81 C80 C75 122.5(11) . .
C82 C81 C80 122.2(13) . .
C82 C81 H81 118.9 . .
C80 C81 H81 118.9 . .
C81 C82 N2 123.0(13) . .
C81 C82 H82 118.5 . .
N2 C82 H82 118.5 . .
C83 N3 C87 120.0 . .
C83 N3 Zn3 121.4(7) . .
C87 N3 Zn3 118.6(7) . .
C84 C83 N3 120.0 . .
C84 C83 H83 120.0 . .
N3 C83 H83 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84 120.0 . .
C83 C84 H84 120.0 . .
C84 C85 C86 120.0 . .
C84 C85 C85 122.8(9) . 2_755
C86 C85 C85 116.7(12) . 2_755
C87 C86 C85 120.0 . .
C87 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C86 C87 N3 120.0 . .
C86 C87 H87 120.0 . .
N3 C87 H87 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.018(11) .
Zn1 O5 2.019(11) .
Zn1 O3 2.029(11) 3
Zn1 N1 2.033(9) .
Zn1 O7 2.048(11) 3_455
Zn1 Zn2 2.8949(18) .
O1 C1 1.334(19) .
N1 C73 1.293(18) .
N1 C77 1.367(18) .
C1 O2 1.241(19) .
C1 C2 1.44(2) .
Zn2 O2 1.993(10) .
Zn2 N2 1.999(10) 1_556
Zn2 O4 2.003(10) 3
Zn2 O6 2.034(11) .
Zn2 O8 2.135(11) 3_455
N2 C82 1.346(16) .
N2 C78 1.370(15) .
N2 Zn2 1.999(10) 1_554
C2 C3 1.40(2) .
C2 C7 1.41(2) .
Zn3 O10 1.953(15) 2_756
Zn3 O9 1.983(14) .
Zn3 N3 1.996(8) .
Zn3 O12 2.011(15) 4_656
Zn3 O11 2.059(14) 3
Zn3 Zn3 2.901(4) 2_756
O3 C24 1.302(19) .
O3 Zn1 2.029(11) 3_445
C3 C4 1.34(2) .
C3 H3 0.9500 .
O4 C24 1.247(19) .
O4 Zn2 2.003(10) 3_445
C4 C5 1.30(2) .
C4 H4 0.9500 .
O5 C25 1.203(19) .
C5 C6 1.47(2) .
C5 C8 1.53(2) .
O6 C25 1.29(2) .
C6 C7 1.34(2) .
C6 H6 0.9500 .
O7 C48 1.263(19) .
O7 Zn1 2.048(11) 3_545
C7 H7 0.9500 .
O8 C48 1.236(18) .
O8 Zn2 2.135(11) 3_545
C8 C13 1.32(2) .
C8 C9 1.45(2) .
O9 C49 1.30(3) .
C9 C10 1.43(2) .
C9 C14 1.50(3) .
O10 C49 1.22(2) .
O10 Zn3 1.953(15) 2_756
C10 C11 1.39(2) .
C10 C15 1.52(2) .
O11 C72 1.31(2) .
O11 Zn3 2.059(14) 3_445
C11 C12 1.39(2) .
C11 C21 1.50(2) .
O12 C72 1.22(2) .
O12 Zn3 2.011(15) 4_646
C12 C13 1.39(2) .
C12 C16 1.53(2) .
C13 C17 1.53(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.33(2) .
C18 C23 1.46(2) .
C18 C24 1.48(2) .
C19 C20 1.38(2) .
C19 H19 0.9500 .
C20 C21 1.37(2) .
C20 H20 0.9500 .
C21 C22 1.40(2) .
C22 C23 1.31(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C25 C26 1.52(2) .
C26 C31 1.35(2) .
C26 C27 1.44(2) .
C27 C28 1.33(2) .
C27 H27 0.9500 .
C28 C29 1.40(2) .
C28 H28 0.9500 .
C29 C30 1.27(3) .
C29 C32 1.483(19) .
C30 C31 1.56(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 C38 1.58(2) .
C34 C35 1.3900 .
C34 C39 1.51(2) .
C35 C36 1.3900 .
C35 C45 1.517(19) .
C36 C37 1.3900 .
C36 C40 1.51(2) .
C37 C41 1.62(2) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.34(2) .
C42 C47 1.41(2) .
C42 C48 1.44(2) .
C43 C44 1.39(2) .
C43 H43 0.9500 .
C44 C45 1.33(2) .
C44 H44 0.9500 .
C45 C46 1.45(2) .
C46 C47 1.33(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C49 C50 1.58(3) .
C50 C51 1.39(3) .
C50 C55 1.40(3) .
C51 C52 1.48(3) .
C51 H51 0.9500 .
C52 C53 1.38(3) .
C52 H52 0.9500 .
C53 C54 1.38(3) .
C53 C56 1.46(2) .
C54 C55 1.38(3) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 C61 1.3900 .
C57 C62 1.37(3) .
C57 C58 1.3900 .
C58 C59 1.3900 .
C58 C63 1.48(2) .
C59 C60 1.3900 .
C59 C69 1.44(2) .
C60 C61 1.3900 .
C60 C64 1.456(18) .
C61 C65 1.59(2) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.34(2) .
C66 C67 1.41(2) .
C66 C72 1.47(3) .
C67 C68 1.40(2) .
C67 H67 0.9500 .
C68 C69 1.45(2) .
C68 H68 0.9500 .
C69 C70 1.41(2) .
C70 C71 1.37(2) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C73 C74 1.35(2) .
C73 H73 0.9500 .
C74 C75 1.40(2) .
C74 H74 0.9500 .
C75 C76 1.304(18) .
C75 C80 1.481(16) .
C76 C77 1.40(2) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 C79 1.323(16) .
C78 H78 0.9500 .
C79 C80 1.382(16) .
C79 H79 0.9500 .
C80 C81 1.386(18) .
C81 C82 1.31(2) .
C81 H81 0.9500 .
C82 H82 0.9500 .
N3 C83 1.3900 .
N3 C87 1.3900 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 C85 1.521(16) 2_755
C86 C87 1.3900 .
C86 H86 0.9500 .
C87 H87 0.9500 .
