#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:39:55 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160549 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031489.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_4031489
loop_
_publ_author_name
'Ding, Huimin'
'Wu, Xiaojun'
'Zeller, Matthias'
'Xie, Yunpeng'
'Wang, Cheng'
_publ_section_title
;
 Controllable Synthesis of Covalent Porphyrinic Cages with Varying Sizes
 via Template-Directed Imine Condensation Reactions.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9360
_journal_page_last               9364
_journal_paper_doi               10.1021/acs.joc.5b01781
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety
'C130 H112 N18 Zn2, 5.786(C H Cl3), 3.214(C3 H6 O)'
_chemical_formula_sum            'C145.43 H137.07 Cl17.36 N18 O3.21 Zn2'
_chemical_formula_weight         2934.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                96.865(6)
_cell_angle_beta                 102.787(6)
_cell_angle_gamma                103.857(5)
_cell_formula_units_Z            1
_cell_length_a                   14.360(3)
_cell_length_b                   14.521(3)
_cell_length_c                   18.490(4)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.6435
_cell_measurement_theta_min      2.9448
_cell_volume                     3589.4(13)
_computing_cell_refinement       'SAINT V8.27B (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker S8 Quest CMOS diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.2879
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23745
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             1516.4
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         12530
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2515
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4595
_reflns_number_total             12530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01781_si_002.cif
_cod_data_source_block           11_MZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031489--4031490.cif.
;
_cod_original_cell_volume        3589.4(14)
_cod_database_code               4031489
_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.
;
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 0.65669(6) 0.11095(6) 0.31748(5) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.7631(6) -0.1755(6) 0.4861(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.7358 -0.1361 0.5155 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7928(6) -0.2500(6) 0.5148(5) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.7844 -0.2633 0.5624 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8347(6) -0.3042(6) 0.4732(5) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.8552 -0.3561 0.4921 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8481(6) -0.2851(6) 0.4038(5) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.8165(5) -0.2105(5) 0.3762(5) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.8258 -0.1964 0.3290 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7714(5) -0.1558(5) 0.4163(5) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.7371(5) -0.0756(5) 0.3869(4) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.8098(5) 0.0023(5) 0.3762(4) 0.0288(19) Uani 1 1 d . . . . .
C9 C 0.9152(5) 0.0135(5) 0.3965(4) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.9479 -0.0287 0.4205 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9585(6) 0.0943(5) 0.3752(4) 0.037(2) Uani 1 1 d . . . . .
H10 H 1.0276 0.1193 0.3803 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8825(6) 0.1362(5) 0.3435(4) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.8985(5) 0.2228(5) 0.3144(4) 0.030(2) Uani 1 1 d . . . . .
C13 C 0.9992(5) 0.2655(6) 0.3049(4) 0.032(2) Uani 1 1 d . . . . .
C14 C 1.0430(5) 0.2098(5) 0.2646(4) 0.035(2) Uani 1 1 d . . . . .
H14 H 1.0083 0.1442 0.2439 0.042 Uiso 1 1 calc R U . . .
C15 C 1.1374(6) 0.2472(6) 0.2534(5) 0.040(2) Uani 1 1 d . . . . .
C16 C 1.1868(6) 0.3447(6) 0.2843(5) 0.041(2) Uani 1 1 d . . . . .
H16 H 1.2502 0.3723 0.2769 0.049 Uiso 1 1 calc R U . . .
C17 C 1.1450(6) 0.3998(6) 0.3245(5) 0.047(2) Uani 1 1 d . . . . .
H17 H 1.1800 0.4652 0.3456 0.057 Uiso 1 1 calc R U . . .
C18 C 1.0517(5) 0.3618(6) 0.3353(4) 0.040(2) Uani 1 1 d . . . . .
H18 H 1.0233 0.4014 0.3635 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8248(6) 0.2710(5) 0.2937(4) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.8346(6) 0.3524(5) 0.2558(5) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.8895 0.3808 0.2374 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7520(6) 0.3800(6) 0.2514(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.7376 0.4328 0.2297 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6888(6) 0.3168(5) 0.2847(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.5962(5) 0.3248(5) 0.2954(4) 0.0295(19) Uani 1 1 d . . . . .
C24 C 0.5652(6) 0.4125(6) 0.2762(5) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.6249(6) 0.5047(6) 0.3063(6) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.6880 0.5139 0.3403 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5943(7) 0.5831(7) 0.2878(7) 0.087(4) Uani 1 1 d . . . . .
H26 H 0.6358 0.6460 0.3104 0.105 Uiso 1 1 calc R U . . .
C27 C 0.5045(7) 0.5728(7) 0.2372(7) 0.084(4) Uani 1 1 d . . . . .
H27 H 0.4853 0.6281 0.2242 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4423(6) 0.4807(6) 0.2054(6) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.4746(6) 0.4024(6) 0.2244(5) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.4337 0.3393 0.2015 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5301(5) 0.2555(6) 0.3211(4) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.4409(5) 0.2687(6) 0.3401(5) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.4176 0.3247 0.3394 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3984(6) 0.1860(6) 0.3587(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.3387 0.1730 0.3745 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4558(5) 0.1205(5) 0.3513(4) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.4347(5) 0.0250(5) 0.3640(4) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.3372(5) -0.0166(5) 0.3793(5) 0.034(2) Uani 1 1 d . . . . .
C36 C 0.2470(6) -0.0282(5) 0.3252(5) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.2475 -0.0071 0.2786 0.049 Uiso 1 1 calc R U . . .
C37 C 0.1563(6) -0.0710(6) 0.3404(5) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.1554(6) -0.1010(6) 0.4084(6) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.0940 -0.1294 0.4186 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2429(6) -0.0901(6) 0.4613(5) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.2418 -0.1121 0.5076 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3324(6) -0.0474(5) 0.4475(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.3922 -0.0387 0.4853 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4991(5) -0.0348(6) 0.3672(4) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.4784(6) -0.1312(5) 0.3821(5) 0.040(2) Uani 1 1 d . . . . .
H42 H 0.4172 -0.1684 0.3878 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5609(6) -0.1585(5) 0.3866(4) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.5685 -0.2200 0.3947 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6369(5) -0.0798(5) 0.3772(4) 0.031(2) Uani 1 1 d . . . . .
C45 C 0.8952(6) -0.3432(6) 0.3610(5) 0.056(3) Uani 0.591(14) 1 d D U P A 1
H45 H 0.8902 -0.4070 0.3700 0.067 Uiso 0.591(14) 1 calc R U P A 1
N8 N 0.9422(14) -0.3164(12) 0.3128(8) 0.041(5) Uani 0.591(14) 1 d D U P A 1
C46 C 0.9945(14) -0.3778(15) 0.2824(8) 0.057(5) Uani 0.591(14) 1 d D U P A 1
H46A H 0.9711 -0.4431 0.2936 0.069 Uiso 0.591(14) 1 calc R U P A 1
H46B H 1.0661 -0.3526 0.3082 0.069 Uiso 0.591(14) 1 calc R U P A 1
C47 C 0.9816(12) -0.3855(13) 0.1992(8) 0.077(6) Uani 0.591(14) 1 d D U P A 1
H47A H 1.0216 -0.4274 0.1840 0.092 Uiso 0.591(14) 1 calc R U P A 1
H47B H 1.0103 -0.3205 0.1895 0.092 Uiso 0.591(14) 1 calc R U P A 1
C48 C 0.8784(14) -0.423(2) 0.1486(10) 0.089(8) Uani 0.591(14) 1 d D U P A 1
H48A H 0.8467 -0.4868 0.1594 0.107 Uiso 0.591(14) 1 calc R U P A 1
H48B H 0.8388 -0.3787 0.1594 0.107 Uiso 0.591(14) 1 calc R U P A 1
C49 C 0.8778(13) -0.4340(15) 0.0681(9) 0.085(6) Uani 0.591(14) 1 d D U P A 1
H49A H 0.9178 -0.4788 0.0585 0.102 Uiso 0.591(14) 1 calc R U P A 1
H49B H 0.9120 -0.3705 0.0588 0.102 Uiso 0.591(14) 1 calc R U P A 1
C50 C 0.7778(15) -0.470(2) 0.0109(11) 0.100(9) Uani 0.591(14) 1 d D U P A 1
H50A H 0.7391 -0.5296 0.0233 0.120 Uiso 0.591(14) 1 calc R U P A 1
H50B H 0.7409 -0.4210 0.0143 0.120 Uiso 0.591(14) 1 calc R U P A 1
C51 C 0.7864(17) -0.491(3) -0.0664(10) 0.085(9) Uani 0.591(14) 1 d D U P A 1
H51A H 0.8247 -0.5388 -0.0696 0.102 Uiso 0.591(14) 1 calc R U P A 1
H51B H 0.8237 -0.4310 -0.0793 0.102 Uiso 0.591(14) 1 calc R U P A 1
N5 N 0.6877(19) -0.5285(13) -0.1223(15) 0.074(8) Uani 0.591(14) 1 d D U P A 1
C52 C 0.6560(6) -0.4651(6) -0.1530(5) 0.053(3) Uani 0.591(14) 1 d D U P A 1
H52 H 0.6993 -0.4016 -0.1412 0.064 Uiso 0.591(14) 1 calc R U P A 1
C45B C 0.8952(6) -0.3432(6) 0.3610(5) 0.056(3) Uani 0.409(14) 1 d D U P A 2
H45B H 0.9161 -0.3951 0.3796 0.067 Uiso 0.409(14) 1 calc R U P A 2
N8B N 0.907(2) -0.322(2) 0.2984(11) 0.056(7) Uani 0.409(14) 1 d D U P A 2
C46B C 0.9538(19) -0.378(2) 0.2567(11) 0.062(7) Uani 0.409(14) 1 d D U P A 2
H46C H 0.9519 -0.4392 0.2758 0.074 Uiso 0.409(14) 1 calc R U P A 2
H46D H 1.0243 -0.3423 0.2650 0.074 Uiso 0.409(14) 1 calc R U P A 2
C47B C 0.9051(18) -0.401(2) 0.1745(12) 0.055(7) Uani 0.409(14) 1 d D U P A 2
H47C H 0.9182 -0.3401 0.1542 0.066 Uiso 0.409(14) 1 calc R U P A 2
H47D H 0.8324 -0.4240 0.1674 0.066 Uiso 0.409(14) 1 calc R U P A 2
C48B C 0.9370(17) -0.4742(17) 0.1287(10) 0.077(8) Uani 0.409(14) 1 d D U P A 2
H48C H 1.0096 -0.4630 0.1471 0.092 Uiso 0.409(14) 1 calc R U P A 2
H48D H 0.9044 -0.5394 0.1360 0.092 Uiso 0.409(14) 1 calc R U P A 2
C49B C 0.9118(15) -0.471(2) 0.0470(11) 0.066(7) Uani 0.409(14) 1 d D U P A 2
H49C H 0.9399 -0.5169 0.0213 0.080 Uiso 0.409(14) 1 calc R U P A 2
H49D H 0.9457 -0.4054 0.0406 0.080 Uiso 0.409(14) 1 calc R U P A 2
C50B C 0.8020(15) -0.493(2) 0.0067(13) 0.059(8) Uani 0.409(14) 1 d D U P A 2
H50C H 0.7652 -0.5534 0.0185 0.070 Uiso 0.409(14) 1 calc R U P A 2
H50D H 0.7754 -0.4402 0.0254 0.070 Uiso 0.409(14) 1 calc R U P A 2
C51B C 0.7864(17) -0.502(3) -0.0744(14) 0.054(8) Uani 0.409(14) 1 d D U P A 2
H51C H 0.8153 -0.5526 -0.0927 0.065 Uiso 0.409(14) 1 calc R U P A 2
H51D H 0.8217 -0.4403 -0.0861 0.065 Uiso 0.409(14) 1 calc R U P A 2
N5B N 0.679(2) -0.5265(17) -0.115(2) 0.059(9) Uani 0.409(14) 1 d D U P A 2
C52B C 0.6560(6) -0.4651(6) -0.1530(5) 0.053(3) Uani 0.409(14) 1 d D U P A 2
H52B H 0.7044 -0.4055 -0.1474 0.064 Uiso 0.409(14) 1 calc R U P A 2
C53 C 1.1789(6) 0.1835(6) 0.2094(5) 0.042(2) Uani 1 1 d D . . . .
H53 H 1.1474 0.1162 0.1980 0.050 Uiso 1 1 calc R U . . .
N6 N 1.2548(5) 0.2152(5) 0.1864(4) 0.0447(19) Uani 1 1 d D . . . .
C54 C 1.2924(6) 0.1463(6) 0.1481(5) 0.054(3) Uani 1 1 d D . . . .
H54A H 1.2520 0.0802 0.1470 0.065 Uiso 1 1 calc R U . . .
H54B H 1.3617 0.1525 0.1758 0.065 Uiso 1 1 calc R U . . .
C55 C 1.2896(6) 0.1618(7) 0.0684(5) 0.065(3) Uani 1 1 d D . . . .
H55A H 1.3212 0.1170 0.0449 0.078 Uiso 1 1 calc R U . . .
H55B H 1.3288 0.2284 0.0699 0.078 Uiso 1 1 calc R U . . .
C56 C 1.1851(6) 0.1459(7) 0.0202(6) 0.074(3) Uani 1 1 d D . . . .
H56A H 1.1426 0.0852 0.0279 0.089 Uiso 1 1 calc R U . . .
H56B H 1.1589 0.1992 0.0378 0.089 Uiso 1 1 calc R U . . .
C57 C 1.1771(7) 0.1405(10) -0.0602(6) 0.119(5) Uani 1 1 d D . . . .
H57A H 1.2071 0.0901 -0.0775 0.143 Uiso 1 1 calc R U . . .
H57B H 1.2151 0.2029 -0.0688 0.143 Uiso 1 1 calc R U . . .
C58 C 1.0670(8) 0.1168(12) -0.1080(7) 0.151(7) Uani 1 1 d D . . . .
H58A H 1.0241 0.0707 -0.0855 0.181 Uiso 1 1 calc R U . . .
H58B H 1.0454 0.1766 -0.1057 0.181 Uiso 1 1 calc R U . . .
C59 C 1.0544(7) 0.0778(8) -0.1822(7) 0.098(4) Uani 1 1 d D . . . .
H59A H 1.0761 0.0180 -0.1846 0.117 Uiso 1 1 calc R U . . .
H59B H 1.0968 0.1239 -0.2049 0.117 Uiso 1 1 calc R U . . .
N7 N 0.9495(5) 0.0553(6) -0.2265(5) 0.070(3) Uani 1 1 d D . . . .
C60 C 0.9388(7) 0.0867(6) -0.2865(6) 0.060(3) Uani 1 1 d D . . . .
H60 H 0.9964 0.1232 -0.2979 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6530(8) 0.0684(9) 0.1516(6) 0.109(5) Uani 1 1 d . . . . .
H61 H 0.7230 0.0910 0.1712 0.131 Uiso 1 1 calc R U . . .
C62 C 0.6193(8) 0.0497(9) 0.0745(6) 0.103(5) Uani 1 1 d . . . . .
H62 H 0.6653 0.0626 0.0447 0.124 Uiso 1 1 calc R U . . .
C63 C 0.5216(6) 0.0130(6) 0.0405(4) 0.037(2) Uani 1 1 d . . . . .
C64 C 0.4650(7) -0.0047(7) 0.0900(5) 0.070(3) Uani 1 1 d . . . . .
H64 H 0.3956 -0.0340 0.0716 0.084 Uiso 1 1 calc R U . . .
C65 C 0.5085(7) 0.0199(7) 0.1684(5) 0.063(3) Uani 1 1 d . . . . .
H65 H 0.4659 0.0067 0.2007 0.076 Uiso 1 1 calc R U . . .
O1 O 0.1541(9) 0.7235(11) 0.1394(7) 0.272(8) Uani 1 1 d D U . B 1
C68 C 0.2372(12) 0.7378(8) 0.1873(8) 0.189(7) Uani 1 1 d D U . B 1
C69 C 0.3293(10) 0.8040(12) 0.1789(8) 0.233(9) Uani 1 1 d D U . B 1
H69A H 0.3853 0.8057 0.2209 0.349 Uiso 1 1 calc R U . B 1
H69B H 0.3424 0.7809 0.1312 0.349 Uiso 1 1 calc R U . B 1
H69C H 0.3208 0.8690 0.1791 0.349 Uiso 1 1 calc R U . B 1
C70 C 0.2515(9) 0.6914(10) 0.2546(7) 0.170(6) Uani 1 1 d D U . B 1
H70A H 0.3215 0.7134 0.2830 0.254 Uiso 1 1 calc R U . B 1
H70B H 0.2103 0.7090 0.2868 0.254 Uiso 1 1 calc R U . B 1
H70C H 0.2321 0.6212 0.2386 0.254 Uiso 1 1 calc R U . B 1
O2 O 0.145(2) 0.5499(14) 0.5344(12) 0.190(10) Uani 0.607(11) 1 d D U P C 1
C71 C 0.1818(15) 0.6115(11) 0.4993(8) 0.129(9) Uani 0.607(11) 1 d D U P C 1
C72 C 0.1243(17) 0.6599(16) 0.4452(16) 0.148(12) Uani 0.607(11) 1 d D U P C 1
H72A H 0.1703 0.7052 0.4253 0.222 Uiso 0.607(11) 1 calc R U P C 1
H72B H 0.0775 0.6111 0.4035 0.222 Uiso 0.607(11) 1 calc R U P C 1
H72C H 0.0875 0.6951 0.4715 0.222 Uiso 0.607(11) 1 calc R U P C 1
C73 C 0.2891(15) 0.6491(19) 0.5037(13) 0.149(11) Uani 0.607(11) 1 d D U P C 1
H73A H 0.2977 0.6967 0.4706 0.224 Uiso 0.607(11) 1 calc R U P C 1
H73B H 0.3253 0.6797 0.5558 0.224 Uiso 0.607(11) 1 calc R U P C 1
H73C H 0.3151 0.5958 0.4877 0.224 Uiso 0.607(11) 1 calc R U P C 1
C75 C 0.2274(15) 0.6568(14) 0.5223(16) 0.109(8) Uani 0.393(11) 1 d D U P C 2
H75 H 0.2623 0.6951 0.5740 0.130 Uiso 0.393(11) 1 calc R U P C 2
Cl10 Cl 0.1152(9) 0.6777(10) 0.5005(7) 0.146(6) Uani 0.393(11) 1 d D U P C 2
Cl11 Cl 0.3043(10) 0.6895(9) 0.4670(9) 0.184(7) Uani 0.393(11) 1 d D U P C 2
Cl12 Cl 0.2207(12) 0.5403(8) 0.5286(8) 0.152(6) Uani 0.393(11) 1 d D U P C 2
N1 N 0.5959(4) -0.0056(4) 0.3615(3) 0.0320(16) Uani 1 1 d . . . . .
N2 N 0.5388(4) 0.1641(4) 0.3311(3) 0.0292(16) Uani 1 1 d . . . . .
N3 N 0.7333(4) 0.2485(4) 0.3087(3) 0.0311(16) Uani 1 1 d . . . . .
N4 N 0.7904(4) 0.0790(4) 0.3438(3) 0.0295(16) Uani 1 1 d . . . . .
N9 N 0.6031(5) 0.0595(4) 0.2001(4) 0.0350(17) Uani 1 1 d . . . . .
C66 C 0.1130(7) 0.7633(8) -0.0270(9) 0.188(8) Uani 1 1 d D . . . .
H66 H 0.1068 0.7523 0.0243 0.225 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1249(5) 0.8798(4) -0.0301(5) 0.330(5) Uani 1 1 d D . . . .
Cl2 Cl 0.2177(3) 0.7339(3) -0.0413(3) 0.1642(17) Uani 1 1 d D . . . .
Cl3 Cl 0.0097(3) 0.6946(4) -0.0912(3) 0.224(3) Uani 1 1 d D . . . .
C67 C 0.5154(17) 0.6933(15) 0.0924(12) 0.162(9) Uani 0.479(15) 1 d D U P D 1
H67 H 0.4595 0.6486 0.1056 0.194 Uiso 0.479(15) 1 calc R U P D 1
Cl4 Cl 0.6036(15) 0.6359(13) 0.0828(12) 0.233(9) Uani 0.479(15) 1 d D U P D 1
Cl5 Cl 0.5692(9) 0.7922(7) 0.1639(10) 0.178(6) Uani 0.479(15) 1 d D U P D 1
Cl6 Cl 0.4708(9) 0.7306(9) 0.0093(10) 0.180(6) Uani 0.479(15) 1 d D U P D 1
C67B C 0.4853(13) 0.6555(12) 0.0354(10) 0.109(7) Uani 0.521(15) 1 d D U P D 2
H67B H 0.4317 0.6171 0.0551 0.131 Uiso 0.521(15) 1 calc R U P D 2
Cl4B Cl 0.5777(12) 0.6004(12) 0.0414(10) 0.219(7) Uani 0.521(15) 1 d D U P D 2
Cl5B Cl 0.5312(10) 0.7699(7) 0.0899(10) 0.191(6) Uani 0.521(15) 1 d D U P D 2
Cl6B Cl 0.4365(7) 0.6619(11) -0.0561(8) 0.169(6) Uani 0.521(15) 1 d D U P D 2
C74 C 0.5068(12) 0.4867(17) 0.4659(13) 0.237(12) Uani 0.5 1 d D U P E -1
H74 H 0.5269 0.4404 0.4321 0.284 Uiso 0.5 1 calc R U P E -1
Cl7 Cl 0.6101(6) 0.5705(11) 0.5112(10) 0.243(7) Uani 0.5 1 d D U P E -1
Cl8 Cl 0.4225(10) 0.5272(13) 0.4086(6) 0.286(7) Uani 0.5 1 d D U P E -1
Cl9 Cl 0.4595(16) 0.4229(14) 0.5260(12) 0.397(12) Uani 0.5 1 d D U P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
N4 Zn1 N1 88.9(2) . .
N4 Zn1 N2 159.7(2) . .
N1 Zn1 N2 87.6(2) . .
N4 Zn1 N3 88.2(2) . .
N1 Zn1 N3 161.9(2) . .
N2 Zn1 N3 89.0(2) . .
N4 Zn1 N9 103.4(2) . .
N1 Zn1 N9 102.6(2) . .
N2 Zn1 N9 96.9(2) . .
N3 Zn1 N9 95.4(2) . .
C2 C1 C6 122.5(8) . .
C2 C1 H1 118.8 . .
C6 C1 H1 118.8 . .
C3 C2 C1 118.3(8) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 121.5(8) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.8(8) . .
C5 C4 C45B 120.9(8) . .
C3 C4 C45B 120.3(8) . .
C5 C4 C45 120.9(8) . .
C3 C4 C45 120.3(8) . .
C4 C5 C6 121.0(8) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 117.9(7) . .
C1 C6 C7 120.8(7) . .
C5 C6 C7 121.2(7) . .
C44 C7 C8 125.0(7) . .
C44 C7 C6 117.5(6) . .
C8 C7 C6 117.3(7) . .
N4 C8 C7 125.0(7) . .
N4 C8 C9 109.8(6) . .
C7 C8 C9 125.3(7) . .
C10 C9 C8 107.2(7) . .
C10 C9 H9 126.4 . .
C8 C9 H9 126.4 . .
C9 C10 C11 107.7(7) . .
C9 C10 H10 126.2 . .
C11 C10 H10 126.2 . .
N4 C11 C12 124.8(7) . .
N4 C11 C10 110.3(6) . .
C12 C11 C10 124.9(7) . .
C19 C12 C11 124.1(7) . .
C19 C12 C13 118.1(7) . .
C11 C12 C13 117.9(7) . .
C14 C13 C18 118.3(7) . .
C14 C13 C12 119.9(7) . .
C18 C13 C12 121.8(7) . .
C13 C14 C15 122.0(8) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C16 117.7(8) . .
C14 C15 C53 118.9(8) . .
C16 C15 C53 123.5(7) . .
C17 C16 C15 120.9(8) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.9(8) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C13 120.4(8) . .
C17 C18 H18 119.8 . .
C13 C18 H18 119.8 . .
N3 C19 C12 124.8(7) . .
N3 C19 C20 109.6(7) . .
C12 C19 C20 125.6(7) . .
C21 C20 C19 106.7(7) . .
C21 C20 H20 126.7 . .
C19 C20 H20 126.7 . .
C20 C21 C22 108.2(7) . .
C20 C21 H21 125.9 . .
C22 C21 H21 125.9 . .
N3 C22 C23 124.3(7) . .
N3 C22 C21 109.5(7) . .
C23 C22 C21 126.1(7) . .
C30 C23 C22 124.8(7) . .
C30 C23 C24 117.7(7) . .
C22 C23 C24 117.4(7) . .
C25 C24 C29 117.6(8) . .
C25 C24 C23 122.1(8) . .
C29 C24 C23 120.2(8) . .
C26 C25 C24 120.6(9) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 121.5(9) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C26 C27 C28 119.4(9) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 118.3(9) . .
C29 C28 C52B 119.7(8) . 2_655
C27 C28 C52B 122.0(8) . 2_655
C29 C28 C52 119.7(8) . 2_655
C27 C28 C52 122.0(8) . 2_655
C28 C29 C24 122.4(8) . .
C28 C29 H29 118.8 . .
C24 C29 H29 118.8 . .
N2 C30 C23 126.0(7) . .
N2 C30 C31 109.4(6) . .
C23 C30 C31 124.6(7) . .
C32 C31 C30 105.5(7) . .
C32 C31 H31 127.2 . .
C30 C31 H31 127.2 . .
C31 C32 C33 109.5(7) . .
C31 C32 H32 125.2 . .
C33 C32 H32 125.2 . .
N2 C33 C34 123.3(7) . .
N2 C33 C32 109.7(7) . .
C34 C33 C32 126.9(7) . .
C33 C34 C41 126.2(7) . .
C33 C34 C35 117.8(7) . .
C41 C34 C35 115.9(7) . .
C40 C35 C36 117.8(7) . .
C40 C35 C34 120.8(7) . .
C36 C35 C34 121.4(7) . .
C37 C36 C35 120.0(8) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C38 C37 C36 120.1(8) . .
C38 C37 C60 117.3(8) . 2_655
C36 C37 C60 122.6(9) . 2_655
C39 C38 C37 120.3(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 120.2(8) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 121.5(8) . .
C39 C40 H40 119.2 . .
C35 C40 H40 119.2 . .
N1 C41 C34 124.2(7) . .
N1 C41 C42 109.6(7) . .
C34 C41 C42 126.1(7) . .
C43 C42 C41 107.0(7) . .
C43 C42 H42 126.5 . .
C41 C42 H42 126.5 . .
C42 C43 C44 108.7(7) . .
C42 C43 H43 125.7 . .
C44 C43 H43 125.7 . .
N1 C44 C7 125.0(7) . .
N1 C44 C43 108.5(6) . .
C7 C44 C43 126.3(7) . .
N8 C45 C4 126.3(10) . .
N8 C45 H45 116.9 . .
C4 C45 H45 116.9 . .
C45 N8 C46 119.4(13) . .
N8 C46 C47 113.8(13) . .
N8 C46 H46A 108.8 . .
C47 C46 H46A 108.8 . .
N8 C46 H46B 108.8 . .
C47 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 118.1(15) . .
C46 C47 H47A 107.8 . .
C48 C47 H47A 107.8 . .
C46 C47 H47B 107.8 . .
C48 C47 H47B 107.8 . .
H47A C47 H47B 107.1 . .
C49 C48 C47 112.1(16) . .
C49 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
C49 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
C48 C49 C50 117.3(15) . .
C48 C49 H49A 108.0 . .
C50 C49 H49A 108.0 . .
C48 C49 H49B 108.0 . .
C50 C49 H49B 108.0 . .
H49A C49 H49B 107.2 . .
C51 C50 C49 112.6(15) . .
C51 C50 H50A 109.1 . .
C49 C50 H50A 109.1 . .
C51 C50 H50B 109.1 . .
C49 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
C50 C51 N5 112.4(17) . .
C50 C51 H51A 109.1 . .
N5 C51 H51A 109.1 . .
C50 C51 H51B 109.1 . .
N5 C51 H51B 109.1 . .
H51A C51 H51B 107.9 . .
C52 N5 C51 114.3(17) . .
N5 C52 C28 125.8(13) . 2_655
N5 C52 H52 117.1 . .
C28 C52 H52 117.1 2_655 .
N8B C45B C4 118.1(13) . .
N8B C45B H45B 121.0 . .
C4 C45B H45B 121.0 . .
C45B N8B C46B 118.3(19) . .
N8B C46B C47B 112.5(18) . .
N8B C46B H46C 109.1 . .
C47B C46B H46C 109.1 . .
N8B C46B H46D 109.1 . .
C47B C46B H46D 109.1 . .
H46C C46B H46D 107.8 . .
C46B C47B C48B 115.7(18) . .
C46B C47B H47C 108.4 . .
C48B C47B H47C 108.4 . .
C46B C47B H47D 108.4 . .
C48B C47B H47D 108.4 . .
H47C C47B H47D 107.4 . .
C49B C48B C47B 112.6(17) . .
C49B C48B H48C 109.1 . .
C47B C48B H48C 109.1 . .
C49B C48B H48D 109.1 . .
C47B C48B H48D 109.1 . .
H48C C48B H48D 107.8 . .
C48B C49B C50B 117.2(17) . .
C48B C49B H49C 108.0 . .
C50B C49B H49C 108.0 . .
C48B C49B H49D 108.0 . .
C50B C49B H49D 108.0 . .
H49C C49B H49D 107.3 . .
C51B C50B C49B 111.7(16) . .
C51B C50B H50C 109.3 . .
C49B C50B H50C 109.3 . .
C51B C50B H50D 109.3 . .
C49B C50B H50D 109.3 . .
H50C C50B H50D 107.9 . .
C50B C51B N5B 112.6(19) . .
C50B C51B H51C 109.1 . .
N5B C51B H51C 109.1 . .
C50B C51B H51D 109.1 . .
N5B C51B H51D 109.1 . .
H51C C51B H51D 107.8 . .
C52B N5B C51B 114.6(19) . .
N5B C52B C28 123.6(13) . 2_655
N5B C52B H52B 118.2 . .
C28 C52B H52B 118.2 2_655 .
N6 C53 C15 122.4(8) . .
N6 C53 H53 118.8 . .
C15 C53 H53 118.8 . .
C53 N6 C54 117.8(7) . .
N6 C54 C55 110.9(7) . .
N6 C54 H54A 109.5 . .
C55 C54 H54A 109.5 . .
N6 C54 H54B 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 108.1 . .
C54 C55 C56 112.8(7) . .
C54 C55 H55A 109.0 . .
C56 C55 H55A 109.0 . .
C54 C55 H55B 109.0 . .
C56 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
C57 C56 C55 114.5(8) . .
C57 C56 H56A 108.6 . .
C55 C56 H56A 108.6 . .
C57 C56 H56B 108.6 . .
C55 C56 H56B 108.6 . .
H56A C56 H56B 107.6 . .
C56 C57 C58 112.4(9) . .
C56 C57 H57A 109.1 . .
C58 C57 H57A 109.1 . .
C56 C57 H57B 109.1 . .
C58 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
C59 C58 C57 112.7(10) . .
C59 C58 H58A 109.0 . .
C57 C58 H58A 109.0 . .
C59 C58 H58B 109.0 . .
C57 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
C58 C59 N7 112.0(10) . .
C58 C59 H59A 109.2 . .
N7 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
N7 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
C60 N7 C59 113.9(9) . .
N7 C60 C37 123.9(9) . 2_655
N7 C60 H60 118.0 . .
C37 C60 H60 118.0 2_655 .
N9 C61 C62 128.5(10) . .
N9 C61 H61 115.7 . .
C62 C61 H61 115.7 . .
C63 C62 C61 120.8(9) . .
C63 C62 H62 119.6 . .
C61 C62 H62 119.6 . .
C62 C63 C64 113.2(8) . .
C62 C63 C63 125.2(10) . 2_655
C64 C63 C63 121.4(9) . 2_655
C63 C64 C65 120.5(8) . .
C63 C64 H64 119.7 . .
C65 C64 H64 119.7 . .
N9 C65 C64 125.1(8) . .
N9 C65 H65 117.5 . .
C64 C65 H65 117.5 . .
O1 C68 C70 124.2(13) . .
O1 C68 C69 121.2(13) . .
C70 C68 C69 114.6(14) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O2 C71 C73 126.1(14) . .
O2 C71 C72 125.5(15) . .
C73 C71 C72 108.5(17) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
Cl10 C75 Cl12 112.8(13) . .
Cl10 C75 Cl11 117.8(14) . .
Cl12 C75 Cl11 107.0(12) . .
Cl10 C75 H75 106.1 . .
Cl12 C75 H75 106.1 . .
Cl11 C75 H75 106.1 . .
C44 N1 C41 106.0(6) . .
C44 N1 Zn1 126.2(5) . .
C41 N1 Zn1 126.7(5) . .
C33 N2 C30 105.7(6) . .
C33 N2 Zn1 129.1(5) . .
C30 N2 Zn1 125.3(5) . .
C22 N3 C19 105.9(6) . .
C22 N3 Zn1 124.3(5) . .
C19 N3 Zn1 124.5(5) . .
C8 N4 C11 105.1(6) . .
C8 N4 Zn1 126.9(5) . .
C11 N4 Zn1 127.5(5) . .
C61 N9 C65 111.7(8) . .
C61 N9 Zn1 126.6(6) . .
C65 N9 Zn1 121.5(6) . .
Cl1 C66 Cl3 110.2(9) . .
Cl1 C66 Cl2 109.5(7) . .
Cl3 C66 Cl2 111.5(8) . .
Cl1 C66 H66 108.5 . .
Cl3 C66 H66 108.5 . .
Cl2 C66 H66 108.5 . .
Cl4 C67 Cl5 108.1(11) . .
Cl4 C67 Cl6 110.2(11) . .
Cl5 C67 Cl6 109.6(11) . .
Cl4 C67 H67 109.6 . .
Cl5 C67 H67 109.6 . .
Cl6 C67 H67 109.6 . .
Cl4B C67B Cl6B 110.3(10) . .
Cl4B C67B Cl5B 109.6(9) . .
Cl6B C67B Cl5B 110.2(10) . .
Cl4B C67B H67B 108.9 . .
Cl6B C67B H67B 108.9 . .
Cl5B C67B H67B 108.9 . .
Cl7 C74 Cl9 110.7(11) . .
Cl7 C74 Cl8 114.5(12) . .
Cl9 C74 Cl8 113.5(12) . .
Cl7 C74 H74 105.8 . .
Cl9 C74 H74 105.8 . .
Cl8 C74 H74 105.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.051(6) .
Zn1 N1 2.056(6) .
Zn1 N2 2.072(6) .
Zn1 N3 2.081(6) .
Zn1 N9 2.112(7) .
C1 C2 1.376(10) .
C1 C6 1.377(10) .
C1 H1 0.9500 .
C2 C3 1.363(10) .
C2 H2 0.9500 .
C3 C4 1.389(11) .
C3 H3 0.9500 .
C4 C5 1.380(10) .
C4 C45B 1.465(10) .
C4 C45 1.465(10) .
C5 C6 1.384(9) .
C5 H5 0.9500 .
C6 C7 1.484(10) .
C7 C44 1.396(9) .
C7 C8 1.410(9) .
C8 N4 1.382(8) .
C8 C9 1.440(9) .
C9 C10 1.338(9) .
C9 H9 0.9500 .
C10 C11 1.422(9) .
C10 H10 0.9500 .
C11 N4 1.384(8) .
C11 C12 1.415(9) .
C12 C19 1.413(9) .
C12 C13 1.489(9) .
C13 C14 1.383(9) .
C13 C18 1.399(9) .
C14 C15 1.405(9) .
C14 H14 0.9500 .
C15 C16 1.408(10) .
C15 C53 1.472(10) .
C16 C17 1.356(10) .
C16 H16 0.9500 .
C17 C18 1.389(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N3 1.373(8) .
C19 C20 1.439(10) .
C20 C21 1.330(9) .
C20 H20 0.9500 .
C21 C22 1.424(10) .
C21 H21 0.9500 .
C22 N3 1.369(8) .
C22 C23 1.415(9) .
C23 C30 1.414(9) .
C23 C24 1.502(10) .
C24 C25 1.377(10) .
C24 C29 1.398(10) .
C25 C26 1.369(11) .
C25 H25 0.9500 .
C26 C27 1.378(12) .
C26 H26 0.9500 .
C27 C28 1.393(11) .
C27 H27 0.9500 .
C28 C29 1.381(10) .
C28 C52B 1.475(11) 2_655
C28 C52 1.475(11) 2_655
C29 H29 0.9500 .
C30 N2 1.392(8) .
C30 C31 1.449(9) .
C31 C32 1.333(9) .
C31 H31 0.9500 .
C32 C33 1.413(9) .
C32 H32 0.9500 .
C33 N2 1.361(8) .
C33 C34 1.407(10) .
C34 C41 1.410(9) .
C34 C35 1.488(9) .
C35 C40 1.399(10) .
C35 C36 1.410(10) .
C36 C37 1.405(10) .
C36 H36 0.9500 .
C37 C38 1.382(11) .
C37 C60 1.451(11) 2_655
C38 C39 1.372(11) .
C38 H38 0.9500 .
C39 C40 1.380(10) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 N1 1.384(8) .
C41 C42 1.433(9) .
C42 C43 1.326(9) .
C42 H42 0.9500 .
C43 C44 1.436(9) .
C43 H43 0.9500 .
C44 N1 1.377(8) .
C45 N8 1.274(12) .
C45 H45 0.9500 .
N8 C46 1.437(12) .
C46 C47 1.495(15) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.499(16) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.476(16) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.513(15) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.464(15) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 N5 1.491(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
N5 C52 1.259(13) .
C52 C28 1.475(11) 2_655
C52 H52 0.9500 .
C45B N8B 1.269(15) .
C45B H45B 0.9500 .
N8B C46B 1.430(15) .
C46B C47B 1.486(17) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C47B C48B 1.503(17) .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C48B C49B 1.482(17) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C49B C50B 1.525(16) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50B C51B 1.450(16) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B N5B 1.488(15) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
N5B C52B 1.259(14) .
C52B C28 1.475(11) 2_655
C52B H52B 0.9500 .
C53 N6 1.262(8) .
C53 H53 0.9500 .
N6 C54 1.433(8) .
C54 C55 1.509(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.515(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.457(11) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.564(12) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.376(12) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 N7 1.484(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
N7 C60 1.242(9) .
C60 C37 1.451(11) 2_655
C60 H60 0.9500 .
C61 N9 1.265(10) .
C61 C62 1.371(12) .
C61 H61 0.9500 .
C62 C63 1.349(11) .
C62 H62 0.9500 .
C63 C64 1.359(11) .
C63 C63 1.455(15) 2_655
C64 C65 1.410(11) .
C64 H64 0.9500 .
C65 N9 1.308(9) .
C65 H65 0.9500 .
O1 C68 1.274(12) .
C68 C70 1.482(13) .
C68 C69 1.488(13) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O2 C71 1.250(13) .
C71 C73 1.486(14) .
C71 C72 1.503(14) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C75 Cl10 1.681(14) .
C75 Cl12 1.690(14) .
C75 Cl11 1.691(14) .
C75 H75 1.0000 .
C66 Cl1 1.668(11) .
C66 Cl3 1.684(11) .
C66 Cl2 1.722(10) .
C66 H66 1.0000 .
C67 Cl4 1.704(14) .
C67 Cl5 1.724(14) .
C67 Cl6 1.730(14) .
C67 H67 1.0000 .
C67B Cl4B 1.697(12) .
C67B Cl6B 1.704(13) .
C67B Cl5B 1.729(13) .
C67B H67B 1.0000 .
C74 Cl7 1.651(14) .
C74 Cl9 1.683(14) .
C74 Cl8 1.689(14) .
C74 H74 1.0000 .
