#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034482.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_7034482
loop_
_publ_author_name
'Shi, Pengfei'
'Jiang, Qin'
'Zhao, Xuesong'
'Zhang, Qiong'
'Tian, Yupeng'
_publ_section_title
;
 Study of the one-photon and two-photon properties of two water-soluble
 terpyridines and their zinc complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8041
_journal_page_last               8048
_journal_paper_doi               10.1039/c5dt00449g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C71 H66.5 B2 F8 N7.5 O6 Zn'
_chemical_formula_weight         1359.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.259(4)
_cell_angle_beta                 111.596(4)
_cell_angle_gamma                107.951(4)
_cell_formula_units_Z            2
_cell_length_a                   15.4795(7)
_cell_length_b                   15.7780(7)
_cell_length_c                   16.7889(8)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9850
_cell_measurement_theta_min      3.3760
_cell_volume                     3372.1(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19317
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1646P)²+4.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                8518
_reflns_number_total             11805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00449g2.cif
_cod_data_source_block           abjc16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034481--7034484.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71 H66.50 B2 F8 N7.50 O6 Zn'
_cod_database_code               7034482
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57967(4) 0.28616(4) 0.30651(4) 0.0392(2) Uani 1 1 d . . .
F1 F 0.8233(3) 0.1840(3) 0.8667(3) 0.0808(12) Uani 1 1 d . . .
F2 F 0.7532(3) 0.2440(3) 0.9460(3) 0.0797(11) Uani 1 1 d . . .
F3 F 0.9190(4) 0.3200(4) 0.9884(4) 0.131(2) Uani 1 1 d . . .
F4 F 0.8534(4) 0.1783(4) 1.0059(3) 0.1110(16) Uani 1 1 d . . .
F5 F 0.8995(4) 0.6204(5) 0.5225(4) 0.121(2) Uani 1 1 d . . .
F6 F 0.8202(4) 0.6945(4) 0.4460(4) 0.1242(19) Uani 1 1 d . . .
F7 F 0.7641(4) 0.6200(6) 0.5286(4) 0.152(3) Uani 1 1 d . . .
F8 F 0.9098(7) 0.7534(5) 0.6009(4) 0.196(4) Uani 1 1 d . . .
N1 N 0.4325(3) 0.2142(3) 0.1946(3) 0.0445(10) Uani 1 1 d . . .
N2 N 0.5333(3) 0.1356(3) 0.2910(3) 0.0444(10) Uani 1 1 d . . .
N3 N 0.5497(3) 0.3974(3) 0.2612(3) 0.0395(9) Uani 1 1 d . . .
N4 N 0.7198(3) 0.3513(3) 0.4227(3) 0.0359(9) Uani 1 1 d . A .
N5 N 0.6888(3) 0.2791(3) 0.2546(3) 0.0410(9) Uani 1 1 d . . .
N6 N 0.5439(3) 0.3323(3) 0.4192(3) 0.0445(10) Uani 1 1 d . . .
N7 N 0.6263(18) 0.9405(16) 0.0873(15) 0.145(8) Uani 0.50 1 d P . .
N8 N 0.1899(5) 0.3519(5) 0.9614(4) 0.0791(17) Uani 1 1 d . . .
O1 O -0.5659(3) -0.2444(4) -0.6696(3) 0.0763(13) Uani 1 1 d . . .
O2 O -0.7527(4) -0.4197(4) -0.7720(3) 0.0881(15) Uani 1 1 d . . .
O3 O -0.8549(5) -0.5989(5) -0.7747(4) 0.1014(18) Uani 1 1 d . . .
O4 O 1.734(2) 0.8153(17) 1.2750(19) 0.101(7) Uani 0.485(16) 1 d P A 1
O5 O 2.0025(17) 0.8560(14) 1.3623(14) 0.181(10) Uani 0.485(16) 1 d P A 1
O6 O 2.170(3) 0.905(3) 1.605(3) 0.24(2) Uani 0.485(16) 1 d P A 1
O4' O 1.741(2) 0.7797(19) 1.2550(17) 0.128(9) Uani 0.515(16) 1 d P A 2
O5' O 1.8720(14) 0.9865(16) 1.3751(14) 0.164(9) Uani 0.515(16) 1 d P A 2
O6' O 1.8079(11) 1.1229(12) 1.4791(16) 0.130(7) Uani 0.515(16) 1 d P A 2
B1 B 0.8422(5) 0.2325(5) 0.9549(5) 0.0590(17) Uani 1 1 d . . .
B2 B 0.8482(6) 0.6734(8) 0.5257(6) 0.082(3) Uani 1 1 d . . .
C1 C 0.3813(4) 0.1194(4) 0.1667(4) 0.0473(12) Uani 1 1 d . . .
C2 C 0.2833(4) 0.0702(4) 0.0944(4) 0.0575(15) Uani 1 1 d . . .
H2 H 0.2487 0.0042 0.0761 0.069 Uiso 1 1 calc R . .
C3 C 0.2362(4) 0.1209(4) 0.0486(4) 0.0608(16) Uani 1 1 d . . .
C4 C 0.2907(4) 0.2199(4) 0.0791(4) 0.0534(14) Uani 1 1 d . . .
H4 H 0.2615 0.2555 0.0503 0.064 Uiso 1 1 calc R . .
C5 C 0.3888(4) 0.2645(4) 0.1525(3) 0.0435(12) Uani 1 1 d . . .
C6 C 0.4405(4) 0.0742(4) 0.2205(4) 0.0461(12) Uani 1 1 d . . .
C7 C 0.4035(4) -0.0233(4) 0.1997(4) 0.0565(14) Uani 1 1 d . . .
H7 H 0.3394 -0.0647 0.1502 0.068 Uiso 1 1 calc R . .
C8 C 0.4637(5) -0.0581(4) 0.2538(4) 0.0590(15) Uani 1 1 d . . .
H8 H 0.4400 -0.1236 0.2412 0.071 Uiso 1 1 calc R . .
C9 C 0.5586(5) 0.0038(4) 0.3264(4) 0.0582(15) Uani 1 1 d . . .
H9 H 0.5996 -0.0187 0.3640 0.070 Uiso 1 1 calc R . .
C10 C 0.5911(4) 0.1001(4) 0.3415(4) 0.0514(13) Uani 1 1 d . . .
H10 H 0.6563 0.1423 0.3890 0.062 Uiso 1 1 calc R . .
C11 C 0.4561(4) 0.3696(4) 0.1920(3) 0.0399(11) Uani 1 1 d . . .
C12 C 0.4259(4) 0.4357(4) 0.1612(4) 0.0458(12) Uani 1 1 d . . .
H12 H 0.3611 0.4157 0.1127 0.055 Uiso 1 1 calc R . .
C13 C 0.4937(4) 0.5318(4) 0.2038(4) 0.0486(13) Uani 1 1 d . . .
H13 H 0.4747 0.5772 0.1843 0.058 Uiso 1 1 calc R . .
C14 C 0.5882(4) 0.5593(4) 0.2744(4) 0.0451(12) Uani 1 1 d . . .
H14 H 0.6344 0.6237 0.3038 0.054 Uiso 1 1 calc R . .
C15 C 0.6148(4) 0.4910(4) 0.3018(3) 0.0442(12) Uani 1 1 d . . .
H15 H 0.6797 0.5100 0.3497 0.053 Uiso 1 1 calc R . .
C16 C 0.1333(5) 0.0703(5) -0.0334(5) 0.0711(19) Uani 1 1 d . . .
C17 C 0.1090(5) -0.0159(5) -0.0999(5) 0.090(3) Uani 1 1 d . . .
H17 H 0.1550 -0.0438 -0.0886 0.108 Uiso 1 1 calc R . .
C18 C 0.0185(5) -0.0605(5) -0.1819(5) 0.095(3) Uani 1 1 d . . .
H18 H 0.0049 -0.1163 -0.2262 0.114 Uiso 1 1 calc R . .
C19 C -0.0525(5) -0.0200(5) -0.1971(5) 0.088(2) Uani 1 1 d . . .
C20 C -0.0312(5) 0.0616(5) -0.1298(5) 0.083(2) Uani 1 1 d . . .
H20 H -0.0796 0.0867 -0.1388 0.099 Uiso 1 1 calc R . .
C21 C 0.0613(5) 0.1076(5) -0.0482(5) 0.075(2) Uani 1 1 d . . .
H21 H 0.0745 0.1632 -0.0039 0.090 Uiso 1 1 calc R . .
C22 C -0.1445(6) -0.0673(6) -0.2885(6) 0.096(3) Uani 1 1 d . . .
H22 H -0.1495 -0.1211 -0.3291 0.115 Uiso 1 1 calc R . .
C23 C -0.2199(5) -0.0418(5) -0.3187(5) 0.076(2) Uani 1 1 d . . .
H23 H -0.2170 0.0110 -0.2787 0.092 Uiso 1 1 calc R . .
C24 C -0.3100(5) -0.0915(5) -0.4127(4) 0.0642(16) Uani 1 1 d . . .
C25 C -0.3081(5) -0.1491(5) -0.4871(5) 0.0745(19) Uani 1 1 d . . .
H25 H -0.2479 -0.1550 -0.4797 0.089 Uiso 1 1 calc R . .
C26 C -0.3944(5) -0.1969(5) -0.5709(5) 0.0723(18) Uani 1 1 d . . .
H26 H -0.3919 -0.2348 -0.6199 0.087 Uiso 1 1 calc R . .
C27 C -0.4842(5) -0.1899(5) -0.5837(4) 0.0624(16) Uani 1 1 d . . .
C28 C -0.4858(5) -0.1295(5) -0.5120(5) 0.0687(18) Uani 1 1 d . . .
H28 H -0.5454 -0.1218 -0.5209 0.082 Uiso 1 1 calc R . .
C29 C -0.3997(5) -0.0807(5) -0.4277(5) 0.0690(18) Uani 1 1 d . . .
H29 H -0.4016 -0.0400 -0.3800 0.083 Uiso 1 1 calc R . .
C30 C -0.6662(5) -0.2530(6) -0.6824(5) 0.077(2) Uani 1 1 d . . .
H30A H -0.6704 -0.1925 -0.6802 0.092 Uiso 1 1 calc R . .
H30B H -0.6782 -0.2695 -0.6338 0.092 Uiso 1 1 calc R . .
C31 C -0.7449(6) -0.3294(6) -0.7738(5) 0.085(2) Uani 1 1 d . . .
H31A H -0.8109 -0.3273 -0.7891 0.102 Uiso 1 1 calc R . .
H31B H -0.7259 -0.3182 -0.8209 0.102 Uiso 1 1 calc R . .
C32 C -0.8267(6) -0.4939(7) -0.8559(5) 0.091(3) Uani 1 1 d . . .
H32A H -0.8085 -0.4866 -0.9043 0.109 Uiso 1 1 calc R . .
H32B H -0.8931 -0.4924 -0.8723 0.109 Uiso 1 1 calc R . .
C33 C -0.8316(7) -0.5883(7) -0.8455(6) 0.106(3) Uani 1 1 d . . .
H33A H -0.8836 -0.6408 -0.9028 0.127 Uiso 1 1 calc R . .
H33B H -0.7661 -0.5906 -0.8325 0.127 Uiso 1 1 calc R . .
C34 C -0.8671(10) -0.6924(7) -0.7715(8) 0.140(4) Uani 1 1 d . . .
H34A H -0.9292 -0.7405 -0.8242 0.210 Uiso 1 1 calc R . .
H34B H -0.8707 -0.6955 -0.7163 0.210 Uiso 1 1 calc R . .
H34C H -0.8097 -0.7033 -0.7720 0.210 Uiso 1 1 calc R . .
C35 C 0.8032(3) 0.3499(3) 0.4168(3) 0.0362(10) Uani 1 1 d . . .
C36 C 0.8961(4) 0.3838(4) 0.4942(3) 0.0403(11) Uani 1 1 d . A .
H36 H 0.9537 0.3839 0.4885 0.048 Uiso 1 1 calc R . .
C37 C 0.9032(4) 0.4184(4) 0.5819(3) 0.0424(12) Uani 1 1 d . . .
C38 C 0.8155(4) 0.4200(4) 0.5858(3) 0.0403(11) Uani 1 1 d . A .
H38 H 0.8175 0.4433 0.6425 0.048 Uiso 1 1 calc R . .
C39 C 0.7259(4) 0.3870(4) 0.5058(3) 0.0395(11) Uani 1 1 d . . .
C40 C 0.7848(4) 0.3073(3) 0.3208(3) 0.0387(11) Uani 1 1 d . . .
C41 C 0.8606(4) 0.2970(4) 0.2994(4) 0.0533(14) Uani 1 1 d . . .
H41 H 0.9269 0.3175 0.3457 0.064 Uiso 1 1 calc R . .
C42 C 0.8355(5) 0.2558(5) 0.2083(4) 0.0662(17) Uani 1 1 d . . .
H42 H 0.8848 0.2473 0.1926 0.079 Uiso 1 1 calc R . .
C43 C 0.7375(5) 0.2274(5) 0.1408(4) 0.0630(16) Uani 1 1 d . . .
H43 H 0.7193 0.1998 0.0789 0.076 Uiso 1 1 calc R . .
C44 C 0.6665(5) 0.2410(4) 0.1673(4) 0.0527(14) Uani 1 1 d . . .
H44 H 0.6002 0.2225 0.1218 0.063 Uiso 1 1 calc R . .
C45 C 0.6275(4) 0.3842(4) 0.5019(3) 0.0415(11) Uani 1 1 d . A .
C46 C 0.6216(4) 0.4314(4) 0.5782(4) 0.0535(14) Uani 1 1 d . . .
H46 H 0.6799 0.4672 0.6349 0.064 Uiso 1 1 calc R A .
C47 C 0.5273(5) 0.4234(5) 0.5671(5) 0.0661(17) Uani 1 1 d . A .
H47 H 0.5213 0.4553 0.6168 0.079 Uiso 1 1 calc R . .
C48 C 0.4410(5) 0.3692(5) 0.4840(5) 0.0639(17) Uani 1 1 d . . .
H48 H 0.3765 0.3627 0.4770 0.077 Uiso 1 1 calc R A .
C49 C 0.4528(4) 0.3241(5) 0.4105(4) 0.0569(15) Uani 1 1 d . A .
H49 H 0.3950 0.2873 0.3536 0.068 Uiso 1 1 calc R . .
C50 C 0.997(12) 0.456(9) 0.674(11) 0.043(14) Uani 0.485(16) 1 d P A 1
C51 C 1.081(3) 0.440(2) 0.676(2) 0.045(6) Uani 0.485(16) 1 d P A 1
H51 H 1.0772 0.4044 0.6218 0.054 Uiso 0.485(16) 1 calc PR A 1
C52 C 1.1711(15) 0.4771(16) 0.7584(17) 0.045(5) Uani 0.485(16) 1 d P A 1
H52 H 1.2273 0.4665 0.7594 0.054 Uiso 0.485(16) 1 calc PR A 1
C53 C 1.1770(19) 0.5301(15) 0.8393(18) 0.044(4) Uani 0.485(16) 1 d P A 1
C54 C 1.0930(15) 0.5459(16) 0.8377(14) 0.057(5) Uani 0.485(16) 1 d P A 1
H54 H 1.0970 0.5814 0.8919 0.068 Uiso 0.485(16) 1 calc PR A 1
C55 C 1.003(2) 0.509(3) 0.755(3) 0.052(6) Uani 0.485(16) 1 d P A 1
H55 H 0.9468 0.5193 0.7542 0.063 Uiso 0.485(16) 1 calc PR A 1
C56 C 1.2743(12) 0.5788(12) 0.9263(12) 0.050(4) Uani 0.485(16) 1 d P A 1
H56 H 1.2706 0.6087 0.9783 0.060 Uiso 0.485(16) 1 calc PR A 1
C57 C 1.3665(13) 0.5850(14) 0.9394(14) 0.050(4) Uani 0.485(16) 1 d P A 1
H57 H 1.3727 0.5507 0.8909 0.060 Uiso 0.485(16) 1 calc PR A 1
C58 C 1.46(3) 0.65(3) 1.03(2) 0.06(3) Uani 0.485(16) 1 d P A 1
C59 C 1.463(9) 0.710(8) 1.103(9) 0.066(14) Uani 0.485(16) 1 d P A 1
H59 H 1.4035 0.7155 1.0972 0.079 Uiso 0.485(16) 1 calc PR A 1
C60 C 1.555(8) 0.765(8) 1.184(8) 0.069(16) Uani 0.485(16) 1 d P A 1
H60 H 1.5562 0.8074 1.2323 0.082 Uiso 0.485(16) 1 calc PR A 1
C61 C 1.64(2) 0.756(19) 1.192(16) 0.08(3) Uani 0.485(16) 1 d P A 1
C62 C 1.642(9) 0.692(7) 1.119(9) 0.073(15) Uani 0.485(16) 1 d P A 1
H62 H 1.7013 0.6861 1.1245 0.088 Uiso 0.485(16) 1 calc PR A 1
C63 C 1.550(7) 0.637(8) 1.038(9) 0.065(15) Uani 0.485(16) 1 d P A 1
H63 H 1.5486 0.5943 0.9894 0.078 Uiso 0.485(16) 1 calc PR A 1
C64 C 1.818(3) 0.793(3) 1.286(3) 0.126(11) Uani 0.485(16) 1 d P A 1
H64A H 1.8325 0.7981 1.2354 0.151 Uiso 0.485(16) 1 calc PR A 1
H64B H 1.7982 0.7271 1.2816 0.151 Uiso 0.485(16) 1 calc PR A 1
C65 C 1.916(3) 0.856(3) 1.376(2) 0.152(12) Uani 0.485(16) 1 d P A 1
H65A H 1.9221 0.9205 1.3951 0.182 Uiso 0.485(16) 1 calc PR A 1
H65B H 1.9147 0.8309 1.4237 0.182 Uiso 0.485(16) 1 calc PR A 1
C66 C 2.099(3) 0.886(3) 1.441(3) 0.191(17) Uani 0.485(16) 1 d P A 1
H66A H 2.1390 0.9544 1.4597 0.230 Uiso 0.485(16) 1 calc PR A 1
H66B H 2.1365 0.8524 1.4254 0.230 Uiso 0.485(16) 1 calc PR A 1
C67 C 2.080(9) 0.866(11) 1.519(10) 0.20(4) Uani 0.485(16) 1 d P A 1
H67A H 2.0322 0.8905 1.5266 0.234 Uiso 0.485(16) 1 calc PR A 1
H67B H 2.0478 0.7966 1.5026 0.234 Uiso 0.485(16) 1 calc PR A 1
C68 C 2.187(3) 0.981(4) 1.679(3) 0.24(2) Uani 0.485(16) 1 d P A 1
H68A H 2.2553 1.0307 1.7039 0.364 Uiso 0.485(16) 1 calc PR A 1
H68B H 2.1812 0.9580 1.7261 0.364 Uiso 0.485(16) 1 calc PR A 1
H68C H 2.1379 1.0065 1.6582 0.364 Uiso 0.485(16) 1 calc PR A 1
C50' C 1.005(11) 0.444(9) 0.663(10) 0.047(15) Uani 0.515(16) 1 d P A 2
C51' C 1.030(2) 0.510(3) 0.746(3) 0.047(5) Uani 0.515(16) 1 d P A 2
H51' H 0.9835 0.5341 0.7513 0.056 Uiso 0.515(16) 1 calc PR A 2
C52' C 1.1245(16) 0.5407(13) 0.8224(14) 0.050(4) Uani 0.515(16) 1 d P A 2
H52' H 1.1412 0.5849 0.8782 0.059 Uiso 0.515(16) 1 calc PR A 2
C53' C 1.1940(18) 0.5051(15) 0.8149(18) 0.046(5) Uani 0.515(16) 1 d P A 2
C54' C 1.1691(14) 0.4391(14) 0.7315(15) 0.051(4) Uani 0.515(16) 1 d P A 2
H54' H 1.2156 0.4153 0.7265 0.061 Uiso 0.515(16) 1 calc PR A 2
C55' C 1.075(3) 0.409(2) 0.655(2) 0.048(6) Uani 0.515(16) 1 d P A 2
H55' H 1.0579 0.3645 0.5996 0.058 Uiso 0.515(16) 1 calc PR A 2
C56' C 1.3004(13) 0.5432(10) 0.8905(10) 0.052(3) Uani 0.515(16) 1 d P A 2
H56' H 1.3409 0.5139 0.8796 0.062 Uiso 0.515(16) 1 calc PR A 2
C57' C 1.3426(16) 0.6104(12) 0.9676(11) 0.054(4) Uani 0.515(16) 1 d P A 2
H57' H 1.3005 0.6354 0.9814 0.065 Uiso 0.515(16) 1 calc PR A 2
C58' C 1.45(3) 0.65(3) 1.04(2) 0.06(3) Uani 0.515(16) 1 d P A 2
C59' C 1.481(8) 0.729(8) 1.119(8) 0.068(17) Uani 0.515(16) 1 d P A 2
H59' H 1.4320 0.7489 1.1240 0.082 Uiso 0.515(16) 1 calc PR A 2
C60' C 1.581(8) 0.772(8) 1.190(8) 0.077(19) Uani 0.515(16) 1 d P A 2
H60' H 1.5993 0.8220 1.2426 0.093 Uiso 0.515(16) 1 calc PR A 2
C61' C 1.654(18) 0.742(17) 1.182(14) 0.08(3) Uani 0.515(16) 1 d P A 2
C62' C 1.626(9) 0.668(7) 1.103(8) 0.076(16) Uani 0.515(16) 1 d P A 2
H62' H 1.6747 0.6472 1.0973 0.091 Uiso 0.515(16) 1 calc PR A 2
C63' C 1.526(7) 0.624(8) 1.032(8) 0.064(12) Uani 0.515(16) 1 d P A 2
H63' H 1.5074 0.5741 0.9787 0.077 Uiso 0.515(16) 1 calc PR A 2
C64' C 1.840(3) 0.834(3) 1.270(3) 0.144(13) Uani 0.515(16) 1 d P A 2
H64C H 1.8353 0.8636 1.2244 0.172 Uiso 0.515(16) 1 calc PR A 2
H64D H 1.8730 0.7920 1.2622 0.172 Uiso 0.515(16) 1 calc PR A 2
C65' C 1.906(3) 0.912(3) 1.366(2) 0.160(13) Uani 0.515(16) 1 d P A 2
H65C H 1.9038 0.8844 1.4120 0.192 Uiso 0.515(16) 1 calc PR A 2
H65D H 1.9772 0.9395 1.3777 0.192 Uiso 0.515(16) 1 calc PR A 2
C66' C 1.932(3) 1.065(3) 1.461(3) 0.177(16) Uani 0.515(16) 1 d P A 2
H66C H 2.0028 1.0928 1.4728 0.213 Uiso 0.515(16) 1 calc PR A 2
H66D H 1.9297 1.0432 1.5102 0.213 Uiso 0.515(16) 1 calc PR A 2
C67' C 1.889(6) 1.140(10) 1.457(8) 0.17(2) Uani 0.515(16) 1 d P A 2
H67C H 1.9436 1.2024 1.4993 0.199 Uiso 0.515(16) 1 calc PR A 2
H67D H 1.8650 1.1414 1.3954 0.199 Uiso 0.515(16) 1 calc PR A 2
C68' C 1.822(2) 1.1554(15) 1.5712(15) 0.134(10) Uani 0.515(16) 1 d P A 2
H68D H 1.8018 1.1014 1.5888 0.201 Uiso 0.515(16) 1 calc PR A 2
H68E H 1.7800 1.1890 1.5740 0.201 Uiso 0.515(16) 1 calc PR A 2
H68F H 1.8925 1.1978 1.6126 0.201 Uiso 0.515(16) 1 calc PR A 2
C69 C 0.557(2) 0.9565(18) 0.0567(19) 0.133(9) Uani 0.50 1 d P . .
C70 C 0.5000 1.0000 0.0000 0.135(7) Uani 1 2 d S . .
H70A H 0.5453 1.0651 0.0157 0.203 Uiso 0.50 1 d PR . .
H70B H 0.4432 0.9988 0.0112 0.203 Uiso 0.50 1 d PR . .
H70C H 0.4749 0.9644 -0.0639 0.203 Uiso 0.50 1 d PR . .
C71 C 0.1150(6) 0.3276(6) 0.9030(5) 0.076(2) Uani 1 1 d . . .
C72 C 0.0140(6) 0.2936(9) 0.8259(7) 0.125(4) Uani 1 1 d . . .
H72A H 0.0029 0.2400 0.7774 0.188 Uiso 1 1 calc R . .
H72B H 0.0095 0.3441 0.8038 0.188 Uiso 1 1 calc R . .
H72C H -0.0373 0.2740 0.8457 0.188 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'
Zn Zn 0.2839 1.4301 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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 175.28(16) . .
N4 Zn1 N3 107.42(15) . .
N1 Zn1 N3 75.62(16) . .
N4 Zn1 N2 101.92(15) . .
N1 Zn1 N2 75.06(16) . .
N3 Zn1 N2 150.65(16) . .
N4 Zn1 N5 75.71(15) . .
N1 Zn1 N5 107.71(16) . .
N3 Zn1 N5 97.49(15) . .
N2 Zn1 N5 90.29(16) . .
N4 Zn1 N6 75.97(15) . .
N1 Zn1 N6 100.67(16) . .
N3 Zn1 N6 89.02(15) . .
N2 Zn1 N6 97.47(16) . .
N5 Zn1 N6 151.61(16) . .
C1 N1 C5 120.3(4) . .
C1 N1 Zn1 120.3(3) . .
C5 N1 Zn1 119.4(3) . .
C10 N2 C6 118.4(5) . .
C10 N2 Zn1 125.8(3) . .
C6 N2 Zn1 115.7(3) . .
C11 N3 C15 119.3(4) . .
C11 N3 Zn1 115.9(3) . .
C15 N3 Zn1 124.6(3) . .
C35 N4 C39 119.8(4) . .
C35 N4 Zn1 120.0(3) . .
C39 N4 Zn1 119.9(3) . .
C44 N5 C40 119.0(4) . .
C44 N5 Zn1 126.3(4) . .
C40 N5 Zn1 114.3(3) . .
C49 N6 C45 119.4(5) . .
C49 N6 Zn1 126.4(4) . .
C45 N6 Zn1 113.7(3) . .
C27 O1 C30 117.7(6) . .
C32 O2 C31 112.5(6) . .
C33 O3 C34 109.5(8) . .
C61 O4 C64 114(8) . .
C66 O5 C65 119(3) . .
C68 O6 C67 122(8) . .
C61' O4' C64' 131(10) . .
C66' O5' C65' 115(2) . .
C67' O6' C68' 124(5) . .
F4 B1 F3 117.0(6) . .
F4 B1 F1 110.2(6) . .
F3 B1 F1 108.8(6) . .
F4 B1 F2 105.8(6) . .
F3 B1 F2 107.9(6) . .
F1 B1 F2 106.6(5) . .
F5 B2 F8 107.8(7) . .
F5 B2 F7 106.4(9) . .
F8 B2 F7 112.6(8) . .
F5 B2 F6 108.9(7) . .
F8 B2 F6 111.0(9) . .
F7 B2 F6 109.9(7) . .
N1 C1 C2 121.6(5) . .
N1 C1 C6 113.8(4) . .
C2 C1 C6 124.6(5) . .
C1 C2 C3 119.1(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 118.3(5) . .
C4 C3 C16 120.5(6) . .
C2 C3 C16 121.1(6) . .
C5 C4 C3 119.3(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.2(5) . .
N1 C5 C11 113.7(4) . .
C4 C5 C11 125.1(5) . .
N2 C6 C7 122.1(5) . .
N2 C6 C1 115.1(5) . .
C7 C6 C1 122.8(5) . .
C6 C7 C8 118.5(5) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 117.8(5) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 123.0(5) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N3 C11 C12 121.0(5) . .
N3 C11 C5 115.4(4) . .
C12 C11 C5 123.7(5) . .
C13 C12 C11 119.1(5) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C12 119.5(5) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 119.2(5) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
N3 C15 C14 122.0(5) . .
N3 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C21 C16 C17 118.6(6) . .
C21 C16 C3 121.8(6) . .
C17 C16 C3 119.6(6) . .
C18 C17 C16 121.7(7) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 118.9(7) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 119.3(6) . .
C20 C19 C22 124.3(7) . .
C18 C19 C22 116.3(7) . .
C19 C20 C21 121.5(6) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C16 C21 C20 119.8(6) . .
C16 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C19 127.2(8) . .
C23 C22 H22 116.4 . .
C19 C22 H22 116.4 . .
C22 C23 C24 124.7(7) . .
C22 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C29 C24 C25 118.0(6) . .
C29 C24 C23 119.4(7) . .
C25 C24 C23 122.6(6) . .
C26 C25 C24 120.3(7) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 121.1(7) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 O1 115.3(7) . .
C26 C27 C28 119.1(6) . .
O1 C27 C28 125.6(6) . .
C29 C28 C27 120.4(6) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C24 120.8(7) . .
C28 C29 H29 119.6 . .
C24 C29 H29 119.6 . .
O1 C30 C31 108.5(7) . .
O1 C30 H30A 110.0 . .
C31 C30 H30A 110.0 . .
O1 C30 H30B 110.0 . .
C31 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
O2 C31 C30 110.3(6) . .
O2 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
O2 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
O2 C32 C33 108.2(7) . .
O2 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O2 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
O3 C33 C32 110.9(8) . .
O3 C33 H33A 109.5 . .
C32 C33 H33A 109.5 . .
O3 C33 H33B 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 108.0 . .
O3 C34 H34A 109.5 . .
O3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N4 C35 C36 121.7(4) . .
N4 C35 C40 113.9(4) . .
C36 C35 C40 124.4(4) . .
C35 C36 C37 119.4(4) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C38 C37 C36 117.6(4) . .
C38 C37 C50' 127(4) . .
C36 C37 C50' 116(4) . .
C38 C37 C50 115(4) . .
C36 C37 C50 127(4) . .
C50' C37 C50 12(6) . .
C39 C38 C37 119.9(4) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
N4 C39 C38 121.6(4) . .
N4 C39 C45 113.9(4) . .
C38 C39 C45 124.5(4) . .
N5 C40 C41 121.4(4) . .
N5 C40 C35 115.3(4) . .
C41 C40 C35 123.3(5) . .
C42 C41 C40 118.8(5) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C43 C42 C41 119.7(6) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 118.2(5) . .
C42 C43 H43 120.9 . .
C44 C43 H43 120.9 . .
N5 C44 C43 122.9(5) . .
N5 C44 H44 118.6 . .
C43 C44 H44 118.6 . .
N6 C45 C46 121.9(5) . .
N6 C45 C39 115.6(4) . .
C46 C45 C39 122.5(5) . .
C47 C46 C45 117.6(6) . .
C47 C46 H46 121.2 . .
C45 C46 H46 121.2 . .
C46 C47 C48 121.3(6) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C47 C48 C49 117.9(5) . .
C47 C48 H48 121.0 . .
C49 C48 H48 121.0 . .
N6 C49 C48 121.9(6) . .
N6 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C51 C50 C55 120(10) . .
C51 C50 C37 118(8) . .
C55 C50 C37 122(8) . .
C50 C51 C52 120(7) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120(2) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0(18) . .
C52 C53 C56 122(2) . .
C54 C53 C56 118(2) . .
C55 C54 C53 120(2) . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C50 C55 C54 120(7) . .
C50 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C53 128(2) . .
C57 C56 H56 116.1 . .
C53 C56 H56 116.1 . .
C56 C57 C58 122(10) . .
C56 C57 H57 119.1 . .
C58 C57 H57 119.1 . .
C63 C58 C59 120(10) . .
C63 C58 C57 116(10) . .
C59 C58 C57 124(10) . .
C60 C59 C58 120(10) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C61 C60 C59 120(10) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 120(10) . .
C60 C61 O4 117(10) . .
C62 C61 O4 123(10) . .
C63 C62 C61 120(10) . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C58 120(10) . .
C62 C63 H63 119.9 . .
C58 C63 H63 119.9 . .
O4 C64 C65 116(4) . .
O4 C64 H64A 108.3 . .
C65 C64 H64A 108.3 . .
O4 C64 H64B 108.3 . .
C65 C64 H64B 108.3 . .
H64A C64 H64B 107.4 . .
O5 C65 C64 109(4) . .
O5 C65 H65A 109.8 . .
C64 C65 H65A 109.8 . .
O5 C65 H65B 109.8 . .
C64 C65 H65B 109.8 . .
H65A C65 H65B 108.3 . .
O5 C66 C67 109(6) . .
O5 C66 H66A 109.8 . .
C67 C66 H66A 109.8 . .
O5 C66 H66B 109.8 . .
C67 C66 H66B 109.8 . .
H66A C66 H66B 108.3 . .
O6 C67 C66 114(10) . .
O6 C67 H67A 108.7 . .
C66 C67 H67A 108.7 . .
O6 C67 H67B 108.7 . .
C66 C67 H67B 108.7 . .
H67A C67 H67B 107.6 . .
C51' C50' C55' 120(10) . .
C51' C50' C37 117(6) . .
C55' C50' C37 123(9) . .
C52' C51' C50' 120(6) . .
C52' C51' H51' 120.0 . .
C50' C51' H51' 120.0 . .
C53' C52' C51' 120.0(19) . .
C53' C52' H52' 120.0 . .
C51' C52' H52' 120.0 . .
C52' C53' C54' 120.0(18) . .
C52' C53' C56' 122(2) . .
C54' C53' C56' 117.3(19) . .
C53' C54' C55' 120.0(19) . .
C53' C54' H54' 120.0 . .
C55' C54' H54' 120.0 . .
C54' C55' C50' 120(7) . .
C54' C55' H55' 120.0 . .
C50' C55' H55' 120.0 . .
C57' C56' C53' 128(2) . .
C57' C56' H56' 116.0 . .
C53' C56' H56' 116.0 . .
C56' C57' C58' 127(10) . .
C56' C57' H57' 116.3 . .
C58' C57' H57' 116.3 . .
C59' C58' C63' 120(10) . .
C59' C58' C57' 116(10) . .
C63' C58' C57' 124(10) . .
C58' C59' C60' 120(10) . .
C58' C59' H59' 120.1 . .
C60' C59' H59' 120.1 . .
C61' C60' C59' 120(10) . .
C61' C60' H60' 120.0 . .
C59' C60' H60' 120.0 . .
O4' C61' C60' 115(10) . .
O4' C61' C62' 124(10) . .
C60' C61' C62' 120(10) . .
C61' C62' C63' 120(10) . .
C61' C62' H62' 120.0 . .
C63' C62' H62' 120.0 . .
C58' C63' C62' 120(10) . .
C58' C63' H63' 120.1 . .
C62' C63' H63' 120.1 . .
O4' C64' C65' 113(4) . .
O4' C64' H64C 109.1 . .
C65' C64' H64C 109.1 . .
O4' C64' H64D 109.1 . .
C65' C64' H64D 109.1 . .
H64C C64' H64D 107.8 . .
O5' C65' C64' 111(3) . .
O5' C65' H65C 109.4 . .
C64' C65' H65C 109.4 . .
O5' C65' H65D 109.4 . .
C64' C65' H65D 109.4 . .
H65C C65' H65D 108.0 . .
O5' C66' C67' 109(4) . .
O5' C66' H66C 109.9 . .
C67' C66' H66C 109.9 . .
O5' C66' H66D 109.9 . .
C67' C66' H66D 109.9 . .
H66C C66' H66D 108.3 . .
O6' C67' C66' 114(9) . .
O6' C67' H67C 108.8 . .
C66' C67' H67C 108.8 . .
O6' C67' H67D 108.8 . .
C66' C67' H67D 108.8 . .
H67C C67' H67D 107.7 . .
O6' C68' H68D 109.5 . .
O6' C68' H68E 109.5 . .
H68D C68' H68E 109.5 . .
O6' C68' H68F 109.5 . .
H68D C68' H68F 109.5 . .
H68E C68' H68F 109.5 . .
N7 C69 C70 152(3) . .
C69 C70 C69 180.000(7) . 2_675
C69 C70 H70A 109.3 . .
C69 C70 H70A 70.7 2_675 .
C69 C70 H70B 109.9 . .
C69 C70 H70B 70.1 2_675 .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.2 . .
C69 C70 H70C 70.8 2_675 .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N8 C71 C72 178.7(9) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.055(4) .
Zn1 N1 2.087(4) .
Zn1 N3 2.165(4) .
Zn1 N2 2.185(4) .
Zn1 N5 2.186(4) .
Zn1 N6 2.203(4) .
F1 B1 1.388(8) .
F2 B1 1.403(8) .
F3 B1 1.341(8) .
F4 B1 1.338(9) .
F5 B2 1.324(9) .
F6 B2 1.393(11) .
F7 B2 1.339(11) .
F8 B2 1.339(10) .
N1 C1 1.336(7) .
N1 C5 1.344(6) .
N2 C10 1.337(7) .
N2 C6 1.345(6) .
N3 C11 1.339(6) .
N3 C15 1.345(6) .
N4 C35 1.337(6) .
N4 C39 1.346(6) .
N5 C44 1.325(7) .
N5 C40 1.345(6) .
N6 C49 1.324(7) .
N6 C45 1.347(6) .
N7 C69 1.14(3) .
N8 C71 1.087(8) .
O1 C27 1.371(8) .
O1 C30 1.445(8) .
O2 C32 1.397(9) .
O2 C31 1.402(10) .
O3 C33 1.390(10) .
O3 C34 1.443(12) .
O4 C61 1.4(3) .
O4 C64 1.41(5) .
O5 C66 1.42(4) .
O5 C65 1.43(5) .
O6 C68 1.41(6) .
O6 C67 1.42(9) .
O4' C61' 1.3(2) .
O4' C64' 1.40(5) .
O5' C66' 1.42(4) .
O5' C65' 1.43(4) .
O6' C67' 1.40(15) .
O6' C68' 1.43(3) .
C1 C2 1.378(7) .
C1 C6 1.494(8) .
C2 C3 1.404(8) .
C2 H2 0.9300 .
C3 C4 1.394(8) .
C3 C16 1.485(8) .
C4 C5 1.383(7) .
C4 H4 0.9300 .
C5 C11 1.495(7) .
C6 C7 1.377(8) .
C7 C8 1.377(9) .
C7 H7 0.9300 .
C8 C9 1.375(8) .
C8 H8 0.9300 .
C9 C10 1.377(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.387(7) .
C12 C13 1.385(8) .
C12 H12 0.9300 .
C13 C14 1.359(7) .
C13 H13 0.9300 .
C14 C15 1.374(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.383(9) .
C16 C17 1.403(9) .
C17 C18 1.383(9) .
C17 H17 0.9300 .
C18 C19 1.406(10) .
C18 H18 0.9300 .
C19 C20 1.376(10) .
C19 C22 1.480(9) .
C20 C21 1.395(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.311(10) .
C22 H22 0.9300 .
C23 C24 1.494(9) .
C23 H23 0.9300 .
C24 C29 1.388(9) .
C24 C25 1.395(10) .
C25 C26 1.370(9) .
C25 H25 0.9300 .
C26 C27 1.370(9) .
C26 H26 0.9300 .
C27 C28 1.379(10) .
C28 C29 1.374(9) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.491(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.517(13) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.378(7) .
C35 C40 1.488(7) .
C36 C37 1.408(7) .
C36 H36 0.9300 .
C37 C38 1.390(7) .
C37 C50' 1.51(16) .
C37 C50 1.51(17) .
C38 C39 1.373(7) .
C38 H38 0.9300 .
C39 C45 1.486(6) .
C40 C41 1.391(7) .
C41 C42 1.377(8) .
C41 H41 0.9300 .
C42 C43 1.374(9) .
C42 H42 0.9300 .
C43 C44 1.385(8) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.389(7) .
C46 C47 1.363(8) .
C46 H46 0.9300 .
C47 C48 1.371(9) .
C47 H47 0.9300 .
C48 C49 1.391(9) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.39(11) .
C50 C55 1.39(11) .
C51 C52 1.39(5) .
C51 H51 0.9300 .
C52 C53 1.39(2) .
C52 H52 0.9300 .
C53 C54 1.39(2) .
C53 C56 1.48(3) .
C54 C55 1.39(5) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C57 1.33(3) .
C56 H56 0.9300 .
C57 C58 1.5(4) .
C57 H57 0.9300 .
C58 C63 1.4(4) .
C58 C59 1.4(3) .
C59 C60 1.39(15) .
C59 H59 0.9300 .
C60 C61 1.4(2) .
C60 H60 0.9300 .
C61 C62 1.4(2) .
C62 C63 1.39(15) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.52(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.53(17) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C50' C51' 1.39(11) .
C50' C55' 1.39(10) .
C51' C52' 1.39(4) .
C51' H51' 0.9300 .
C52' C53' 1.39(2) .
C52' H52' 0.9300 .
C53' C54' 1.39(2) .
C53' C56' 1.49(3) .
C54' C55' 1.39(5) .
C54' H54' 0.9300 .
C55' H55' 0.9300 .
C56' C57' 1.26(3) .
C56' H56' 0.9300 .
C57' C58' 1.5(4) .
C57' H57' 0.9300 .
C58' C59' 1.4(3) .
C58' C63' 1.4(3) .
C59' C60' 1.39(15) .
C59' H59' 0.9300 .
C60' C61' 1.4(2) .
C60' H60' 0.9300 .
C61' C62' 1.4(2) .
C62' C63' 1.39(15) .
C62' H62' 0.9300 .
C63' H63' 0.9300 .
C64' C65' 1.53(5) .
C64' H64C 0.9700 .
C64' H64D 0.9700 .
C65' H65C 0.9700 .
C65' H65D 0.9700 .
C66' C67' 1.53(14) .
C66' H66C 0.9700 .
C66' H66D 0.9700 .
C67' H67C 0.9700 .
C67' H67D 0.9700 .
C68' H68D 0.9600 .
C68' H68E 0.9600 .
C68' H68F 0.9600 .
C69 C70 1.48(3) .
C70 C69 1.48(3) 2_675
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.451(11) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N4 Zn1 N1 C1 -50(2) .
N3 Zn1 N1 C1 179.0(4) .
N2 Zn1 N1 C1 0.2(4) .
N5 Zn1 N1 C1 85.6(4) .
N6 Zn1 N1 C1 -94.8(4) .
N4 Zn1 N1 C5 127.8(18) .
N3 Zn1 N1 C5 -2.8(4) .
N2 Zn1 N1 C5 178.4(4) .
N5 Zn1 N1 C5 -96.2(4) .
N6 Zn1 N1 C5 83.4(4) .
N4 Zn1 N2 C10 -6.3(5) .
N1 Zn1 N2 C10 177.4(5) .
N3 Zn1 N2 C10 175.1(4) .
N5 Zn1 N2 C10 69.1(5) .
N6 Zn1 N2 C10 -83.5(5) .
N4 Zn1 N2 C6 177.9(4) .
N1 Zn1 N2 C6 1.7(4) .
N3 Zn1 N2 C6 -0.7(6) .
N5 Zn1 N2 C6 -106.6(4) .
N6 Zn1 N2 C6 100.8(4) .
N4 Zn1 N3 C11 -172.8(3) .
N1 Zn1 N3 C11 3.5(3) .
N2 Zn1 N3 C11 5.8(5) .
N5 Zn1 N3 C11 109.9(3) .
N6 Zn1 N3 C11 -97.8(3) .
N4 Zn1 N3 C15 2.2(4) .
N1 Zn1 N3 C15 178.5(4) .
N2 Zn1 N3 C15 -179.2(3) .
N5 Zn1 N3 C15 -75.1(4) .
N6 Zn1 N3 C15 77.2(4) .
N1 Zn1 N4 C35 129.5(18) .
N3 Zn1 N4 C35 -101.0(4) .
N2 Zn1 N4 C35 79.7(4) .
N5 Zn1 N4 C35 -7.5(3) .
N6 Zn1 N4 C35 174.6(4) .
N1 Zn1 N4 C39 -44(2) .
N3 Zn1 N4 C39 85.7(4) .
N2 Zn1 N4 C39 -93.6(4) .
N5 Zn1 N4 C39 179.2(4) .
N6 Zn1 N4 C39 1.2(4) .
N4 Zn1 N5 C44 -179.8(5) .
N1 Zn1 N5 C44 3.5(5) .
N3 Zn1 N5 C44 -73.7(5) .
N2 Zn1 N5 C44 77.9(5) .
N6 Zn1 N5 C44 -175.6(4) .
N4 Zn1 N5 C40 7.9(3) .
N1 Zn1 N5 C40 -168.7(3) .
N3 Zn1 N5 C40 114.1(3) .
N2 Zn1 N5 C40 -94.3(4) .
N6 Zn1 N5 C40 12.1(6) .
N4 Zn1 N6 C49 176.1(5) .
N1 Zn1 N6 C49 -7.3(5) .
N3 Zn1 N6 C49 67.8(5) .
N2 Zn1 N6 C49 -83.5(5) .
N5 Zn1 N6 C49 171.9(4) .
N4 Zn1 N6 C45 5.1(3) .
N1 Zn1 N6 C45 -178.3(3) .
N3 Zn1 N6 C45 -103.2(4) .
N2 Zn1 N6 C45 105.6(4) .
N5 Zn1 N6 C45 0.9(6) .
C5 N1 C1 C2 0.4(8) .
Zn1 N1 C1 C2 178.6(4) .
C5 N1 C1 C6 -180.0(5) .
Zn1 N1 C1 C6 -1.7(6) .
N1 C1 C2 C3 0.3(9) .
C6 C1 C2 C3 -179.3(6) .
C1 C2 C3 C4 -0.6(9) .
C1 C2 C3 C16 176.2(6) .
C2 C3 C4 C5 0.3(9) .
C16 C3 C4 C5 -176.5(6) .
C1 N1 C5 C4 -0.7(8) .
Zn1 N1 C5 C4 -179.0(4) .
C1 N1 C5 C11 180.0(4) .
Zn1 N1 C5 C11 1.8(6) .
C3 C4 C5 N1 0.4(8) .
C3 C4 C5 C11 179.6(5) .
C10 N2 C6 C7 0.6(8) .
Zn1 N2 C6 C7 176.7(4) .
C10 N2 C6 C1 -179.1(5) .
Zn1 N2 C6 C1 -3.1(6) .
N1 C1 C6 N2 3.1(7) .
C2 C1 C6 N2 -177.2(5) .
N1 C1 C6 C7 -176.6(5) .
C2 C1 C6 C7 3.1(9) .
N2 C6 C7 C8 0.7(9) .
C1 C6 C7 C8 -179.6(5) .
C6 C7 C8 C9 -0.4(9) .
C7 C8 C9 C10 -1.0(9) .
C6 N2 C10 C9 -2.2(8) .
Zn1 N2 C10 C9 -177.8(4) .
C8 C9 C10 N2 2.4(9) .
C15 N3 C11 C12 0.5(7) .
Zn1 N3 C11 C12 175.8(4) .
C15 N3 C11 C5 -179.0(4) .
Zn1 N3 C11 C5 -3.7(5) .
N1 C5 C11 N3 1.4(6) .
C4 C5 C11 N3 -177.9(5) .
N1 C5 C11 C12 -178.1(5) .
C4 C5 C11 C12 2.6(8) .
N3 C11 C12 C13 -0.7(7) .
C5 C11 C12 C13 178.8(5) .
C11 C12 C13 C14 0.3(8) .
C12 C13 C14 C15 0.3(8) .
C11 N3 C15 C14 0.1(7) .
Zn1 N3 C15 C14 -174.8(4) .
C13 C14 C15 N3 -0.5(8) .
C4 C3 C16 C21 -41.6(11) .
C2 C3 C16 C21 141.7(8) .
C4 C3 C16 C17 135.8(8) .
C2 C3 C16 C17 -40.9(11) .
C21 C16 C17 C18 4.3(14) .
C3 C16 C17 C18 -173.1(8) .
C16 C17 C18 C19 -2.4(15) .
C17 C18 C19 C20 -1.1(15) .
C17 C18 C19 C22 176.0(9) .
C18 C19 C20 C21 2.8(14) .
C22 C19 C20 C21 -174.1(9) .
C17 C16 C21 C20 -2.6(12) .
C3 C16 C21 C20 174.8(7) .
C19 C20 C21 C16 -0.9(13) .
C20 C19 C22 C23 -1.9(16) .
C18 C19 C22 C23 -179.0(10) .
C19 C22 C23 C24 178.7(8) .
C22 C23 C24 C29 158.5(8) .
C22 C23 C24 C25 -21.4(12) .
C29 C24 C25 C26 -3.1(11) .
C23 C24 C25 C26 176.8(7) .
C24 C25 C26 C27 -0.3(11) .
C25 C26 C27 O1 -177.4(6) .
C25 C26 C27 C28 3.5(10) .
C30 O1 C27 C26 169.5(6) .
C30 O1 C27 C28 -11.4(9) .
C26 C27 C28 C29 -3.2(10) .
O1 C27 C28 C29 177.8(6) .
C27 C28 C29 C24 -0.3(10) .
C25 C24 C29 C28 3.5(10) .
C23 C24 C29 C28 -176.5(6) .
C27 O1 C30 C31 -169.1(6) .
C32 O2 C31 C30 179.1(6) .
O1 C30 C31 O2 70.7(8) .
C31 O2 C32 C33 -178.0(7) .
C34 O3 C33 C32 175.4(8) .
O2 C32 C33 O3 58.0(9) .
C39 N4 C35 C36 0.3(7) .
Zn1 N4 C35 C36 -173.1(4) .
C39 N4 C35 C40 179.2(4) .
Zn1 N4 C35 C40 5.8(5) .
N4 C35 C36 C37 1.9(7) .
C40 C35 C36 C37 -176.9(5) .
C35 C36 C37 C38 -2.5(7) .
C35 C36 C37 C50' 174(5) .
C35 C36 C37 C50 178(6) .
C36 C37 C38 C39 1.1(8) .
C50' C37 C38 C39 -175(6) .
C50 C37 C38 C39 -179(6) .
C35 N4 C39 C38 -1.8(7) .
Zn1 N4 C39 C38 171.6(4) .
C35 N4 C39 C45 179.9(4) .
Zn1 N4 C39 C45 -6.8(6) .
C37 C38 C39 N4 1.1(8) .
C37 C38 C39 C45 179.2(5) .
C44 N5 C40 C41 -0.2(8) .
Zn1 N5 C40 C41 172.6(4) .
C44 N5 C40 C35 179.6(5) .
Zn1 N5 C40 C35 -7.5(5) .
N4 C35 C40 N5 1.6(6) .
C36 C35 C40 N5 -179.5(5) .
N4 C35 C40 C41 -178.5(5) .
C36 C35 C40 C41 0.4(8) .
N5 C40 C41 C42 -0.8(8) .
C35 C40 C41 C42 179.4(5) .
C40 C41 C42 C43 1.1(10) .
C41 C42 C43 C44 -0.4(10) .
C40 N5 C44 C43 1.0(8) .
Zn1 N5 C44 C43 -170.9(5) .
C42 C43 C44 N5 -0.7(10) .
C49 N6 C45 C46 -1.4(8) .
Zn1 N6 C45 C46 170.3(4) .
C49 N6 C45 C39 178.3(5) .
Zn1 N6 C45 C39 -10.0(5) .
N4 C39 C45 N6 11.1(7) .
C38 C39 C45 N6 -167.2(5) .
N4 C39 C45 C46 -169.2(5) .
C38 C39 C45 C46 12.5(8) .
N6 C45 C46 C47 0.2(9) .
C39 C45 C46 C47 -179.4(5) .
C45 C46 C47 C48 1.2(10) .
C46 C47 C48 C49 -1.5(10) .
C45 N6 C49 C48 1.2(8) .
Zn1 N6 C49 C48 -169.4(4) .
C47 C48 C49 N6 0.2(10) .
C38 C37 C50 C51 168(7) .
C36 C37 C50 C51 -12(14) .
C50' C37 C50 C51 7(39) .
C38 C37 C50 C55 -15(13) .
C36 C37 C50 C55 164(7) .
C50' C37 C50 C55 -177(58) .
C55 C50 C51 C52 0(15) .
C37 C50 C51 C52 177(6) .
C50 C51 C52 C53 0(8) .
C51 C52 C53 C54 0(4) .
C51 C52 C53 C56 -174(3) .
C52 C53 C54 C55 0(4) .
C56 C53 C54 C55 174(2) .
C51 C50 C55 C54 0(14) .
C37 C50 C55 C54 -176(7) .
C53 C54 C55 C50 0(8) .
C52 C53 C56 C57 5(3) .
C54 C53 C56 C57 -169.3(18) .
C53 C56 C57 C58 173(21) .
C56 C57 C58 C63 172(20) .
C56 C57 C58 C59 -9(46) .
C63 C58 C59 C60 0(46) .
C57 C58 C59 C60 -178(26) .
C58 C59 C60 C61 0(30) .
C59 C60 C61 C62 0(29) .
C59 C60 C61 O4 179(16) .
C64 O4 C61 C60 170(14) .
C64 O4 C61 C62 -11(27) .
C60 C61 C62 C63 0(30) .
O4 C61 C62 C63 -179(17) .
C61 C62 C63 C58 0(32) .
C59 C58 C63 C62 0(47) .
C57 C58 C63 C62 179(20) .
C61 O4 C64 C65 -180(13) .
C66 O5 C65 C64 -162(3) .
O4 C64 C65 O5 -154(3) .
C65 O5 C66 C67 28(8) .
C68 O6 C67 C66 111(11) .
O5 C66 C67 O6 -171(8) .
C38 C37 C50' C51' -28(12) .
C36 C37 C50' C51' 156(6) .
C50 C37 C50' C51' -7(40) .
C38 C37 C50' C55' 155(7) .
C36 C37 C50' C55' -21(12) .
C50 C37 C50' C55' 176(58) .
C55' C50' C51' C52' 0(13) .
C37 C50' C51' C52' -177(5) .
C50' C51' C52' C53' 0(7) .
C51' C52' C53' C54' 0(3) .
C51' C52' C53' C56' 173(2) .
C52' C53' C54' C55' 0(4) .
C56' C53' C54' C55' -173(3) .
C53' C54' C55' C50' 0(8) .
C51' C50' C55' C54' 0(13) .
C37 C50' C55' C54' 177(6) .
C52' C53' C56' C57' -1(3) .
C54' C53' C56' C57' 171.7(18) .
C53' C56' C57' C58' -174(20) .
C56' C57' C58' C59' 179(15) .
C56' C57' C58' C63' -2(45) .
C63' C58' C59' C60' 0(41) .
C57' C58' C59' C60' 179(20) .
C58' C59' C60' C61' 0(27) .
C64' O4' C61' C60' -121(14) .
C64' O4' C61' C62' 66(25) .
C59' C60' C61' O4' -173(15) .
C59' C60' C61' C62' 0(26) .
O4' C61' C62' C63' 172(17) .
C60' C61' C62' C63' 0(26) .
C59' C58' C63' C62' 0(43) .
C57' C58' C63' C62' -179(22) .
C61' C62' C63' C58' 0(29) .
C61' O4' C64' C65' 144(12) .
C66' O5' C65' C64' -177(3) .
O4' C64' C65' O5' -70(4) .
C65' O5' C66' C67' 177(6) .
C68' O6' C67' C66' 87(8) .
O5' C66' C67' O6' 85(8) .
N7 C69 C70 C69 -172(100) 2_675
