#------------------------------------------------------------------------------
#$Date: 2026-04-10 00:49:03 +0200 (Fri 10 de Apr de 2026) $
#$Revision: 305503 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720861.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_7720861
loop_
_publ_author_name
'Jian, Jia-Yi'
'Wei, Pi-Chen'
'Chang, Kai-Chi'
'Hsu, Chun-Ru'
'Lu, Ching-Ping'
'Wang, Chih-Min'
_publ_section_title
;
 Nanoscale layer-separated zincophosphate framework enabled by dual-mode
 aromatic pillar engineering for selective luminescent dye detection.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d6dt00476h
_journal_year                    2026
_chemical_formula_sum            'C110 H81 N10 O24 P6 Zn8'
_chemical_formula_weight         2635.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2025-12-16 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                100.8440(10)
_cell_angle_beta                 102.8970(10)
_cell_angle_gamma                98.8790(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3935(5)
_cell_length_b                   18.8575(6)
_cell_length_c                   22.5482(8)
_cell_measurement_reflns_used    15238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.39
_cell_volume                     5336.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113656
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.935
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2666
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         19534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0681
_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)+(0.1408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                15238
_reflns_number_total             19534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6dt00476h2.cif
_cod_data_source_block           NTOU-11
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7720861
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 0.69946(5) 0.12848(3) 0.52463(3) 0.03023(16) Uani 1 1 d . . .
Zn2 Zn 0.57412(4) 0.22768(3) 0.42920(3) 0.02778(15) Uani 1 1 d . . .
Zn3 Zn 0.43148(4) 0.26760(3) 0.56501(3) 0.02774(15) Uani 1 1 d . . .
Zn4 Zn 0.37179(4) 0.47348(3) 0.51785(3) 0.02587(15) Uani 1 1 d . . .
Zn5 Zn 0.22541(4) 0.07156(3) 0.42665(3) 0.02630(15) Uani 1 1 d . . .
Zn6 Zn -0.03484(4) 0.17866(3) 0.48416(3) 0.02631(15) Uani 1 1 d . . .
Zn7 Zn -0.10475(4) 0.39174(3) 0.43965(3) 0.02601(15) Uani 1 1 d . . .
Zn8 Zn -0.22687(4) 0.43075(3) 0.57394(3) 0.02556(15) Uani 1 1 d . . .
P1 P 0.86941(8) 0.03594(6) 0.50940(5) 0.0182(2) Uani 1 1 d . . .
P2 P 0.45618(8) 0.11856(6) 0.48851(5) 0.0180(2) Uani 1 1 d . . .
P3 P 0.54045(8) 0.37825(6) 0.49737(5) 0.0166(2) Uani 1 1 d . . .
P4 P 0.19393(8) 0.23951(6) 0.48560(5) 0.0190(2) Uani 1 1 d . . .
P5 P 0.13383(8) 0.46061(6) 0.49085(5) 0.0163(2) Uani 1 1 d . . .
P6 P -0.19657(8) 0.27494(6) 0.50853(5) 0.0160(2) Uani 1 1 d . . .
O1 O 0.8591(2) -0.03679(17) 0.45792(15) 0.0235(7) Uani 1 1 d . . .
H1 H 0.9201 -0.0540 0.4680 0.050 Uiso 1 1 d . . .
O2 O 0.9722(2) 0.08839(16) 0.51451(15) 0.0228(7) Uani 1 1 d . . .
O3 O 0.8717(2) 0.01653(18) 0.57151(15) 0.0237(7) Uani 1 1 d . . .
O4 O 0.7753(2) 0.06730(17) 0.48270(15) 0.0219(6) Uani 1 1 d . . .
O6 O 0.3594(2) 0.05617(17) 0.46735(16) 0.0251(7) Uani 1 1 d . . .
O7 O 0.4555(2) 0.16049(18) 0.43656(15) 0.0244(7) Uani 1 1 d . . .
O8 O 0.4567(3) 0.16997(18) 0.54988(15) 0.0268(7) Uani 1 1 d . . .
O9 O 0.5501(3) 0.32558(17) 0.43996(15) 0.0255(7) Uani 1 1 d . . .
O10 O 0.5320(2) 0.34278(18) 0.55143(15) 0.0247(7) Uani 1 1 d . . .
O11 O 0.6409(2) 0.44116(17) 0.52140(15) 0.0201(6) Uani 1 1 d . . .
O12 O 0.4500(2) 0.41557(17) 0.47547(14) 0.0209(6) Uani 1 1 d . . .
O13 O 0.2869(3) 0.2721(2) 0.54104(16) 0.0305(8) Uani 1 1 d . . .
O14 O 0.1849(3) 0.16167(18) 0.45246(16) 0.0278(7) Uani 1 1 d . . .
O15 O 0.1996(3) 0.28627(18) 0.43475(15) 0.0316(8) Uani 1 1 d . . .
O16 O 0.0954(2) 0.24865(18) 0.50731(15) 0.0247(7) Uani 1 1 d . . .
O17 O 0.2275(2) 0.42114(16) 0.49220(14) 0.0198(6) Uani 1 1 d . . .
O18 O 0.1612(2) 0.52011(17) 0.55148(14) 0.0214(6) Uani 1 1 d . . .
O19 O 0.1151(2) 0.49543(17) 0.43378(14) 0.0204(6) Uani 1 1 d . . .
O20 O 0.0382(2) 0.40244(17) 0.48643(15) 0.0219(6) Uani 1 1 d . . .
O21 O -0.1973(3) 0.33475(16) 0.56398(14) 0.0228(7) Uani 1 1 d . . .
O22 O -0.1112(2) 0.23362(17) 0.53141(14) 0.0213(6) Uani 1 1 d . . .
O23 O -0.3013(2) 0.21663(16) 0.48803(15) 0.0204(6) Uani 1 1 d . . .
O24 O -0.1857(2) 0.30444(17) 0.45133(14) 0.0229(6) Uani 1 1 d . . .
N1 N 0.7403(3) 0.1652(2) 0.61891(17) 0.0231(8) Uani 1 1 d . . .
N2 N 0.8797(3) 0.3688(2) 1.34506(16) 0.0209(8) Uani 1 1 d . . .
N3 N 0.5780(3) 0.2013(2) 0.33751(17) 0.0222(8) Uani 1 1 d . . .
N4 N 0.4608(4) 0.0129(3) -0.3868(2) 0.0453(12) Uani 1 1 d . . .
H2 H 0.4639 0.0120 -0.4319 0.050 Uiso 1 1 d . . .
N5 N -0.0711(3) 0.1455(2) 0.39048(18) 0.0238(8) Uani 1 1 d . . .
N6 N -0.2031(3) -0.0566(2) -0.33271(17) 0.0243(8) Uani 1 1 d . . .
N7 N 0.4096(3) 0.4983(2) 0.61213(17) 0.0235(8) Uani 1 1 d . . .
N8 N 0.5440(3) 0.7027(2) 1.33911(17) 0.0231(8) Uani 1 1 d . . .
N9 N -0.2192(3) 0.4543(2) 0.66733(17) 0.0218(8) Uani 1 1 d . . .
N10 N -0.0818(3) 0.6488(2) 1.39285(18) 0.0298(9) Uani 1 1 d . . .
H3 H -0.0834 0.6680 1.4311 0.050 Uiso 1 1 d . . .
C1 C 0.6616(5) 0.1778(5) 0.6443(3) 0.0553(19) Uani 1 1 d . . .
H1A H 0.5935 0.1707 0.6175 0.066 Uiso 1 1 calc R . .
C2 C 0.6753(5) 0.2005(5) 0.7073(3) 0.0550(19) Uani 1 1 d . . .
H2A H 0.6167 0.2090 0.7227 0.066 Uiso 1 1 calc R . .
C3 C 0.8343(4) 0.1797(4) 0.6571(2) 0.0426(14) Uani 1 1 d . . .
H3A H 0.8920 0.1748 0.6398 0.051 Uiso 1 1 calc R . .
C4 C 0.8531(4) 0.2018(4) 0.7215(2) 0.0426(14) Uani 1 1 d . . .
H4A H 0.9225 0.2105 0.7472 0.051 Uiso 1 1 calc R . .
C5 C 0.7707(4) 0.2115(2) 0.7488(2) 0.0237(9) Uani 1 1 d . . .
C6 C 0.7852(4) 0.2316(3) 0.8170(2) 0.0250(10) Uani 1 1 d . . .
C7 C 0.6995(5) 0.2347(5) 0.8415(3) 0.057(2) Uani 1 1 d . . .
H7A H 0.6316 0.2246 0.8138 0.069 Uiso 1 1 calc R . .
C8 C 0.7098(5) 0.2520(5) 0.9049(3) 0.060(2) Uani 1 1 d . . .
H8A H 0.6490 0.2539 0.9197 0.072 Uiso 1 1 calc R . .
C9 C 0.8813(4) 0.2461(4) 0.8588(3) 0.0504(17) Uani 1 1 d . . .
H9A H 0.9420 0.2443 0.8438 0.060 Uiso 1 1 calc R . .
C10 C 0.8914(4) 0.2636(5) 0.9234(3) 0.0524(18) Uani 1 1 d . . .
H10A H 0.9591 0.2736 0.9513 0.063 Uiso 1 1 calc R . .
C11 C 0.8062(4) 0.2667(3) 0.9474(2) 0.0256(10) Uani 1 1 d . . .
C12 C 0.8182(4) 0.2847(3) 1.0159(2) 0.0258(10) Uani 1 1 d . . .
C13 C 0.7330(4) 0.2914(4) 1.0405(3) 0.0507(17) Uani 1 1 d . . .
H13A H 0.6656 0.2846 1.0128 0.061 Uiso 1 1 calc R . .
C14 C 0.7436(4) 0.3078(4) 1.1043(3) 0.0486(16) Uani 1 1 d . . .
H14A H 0.6834 0.3108 1.1195 0.058 Uiso 1 1 calc R . .
C15 C 0.9136(5) 0.2956(5) 1.0577(3) 0.062(2) Uani 1 1 d . . .
H15A H 0.9735 0.2910 1.0424 0.074 Uiso 1 1 calc R . .
C16 C 0.9252(5) 0.3132(5) 1.1220(3) 0.064(2) Uani 1 1 d . . .
H16A H 0.9927 0.3209 1.1497 0.077 Uiso 1 1 calc R . .
C17 C 0.8396(4) 0.3197(2) 1.1459(2) 0.0238(9) Uani 1 1 d . . .
C18 C 0.8538(4) 0.3375(2) 1.2147(2) 0.0240(9) Uani 1 1 d . . .
C19 C 0.7682(4) 0.3376(4) 1.2413(2) 0.0439(14) Uani 1 1 d . . .
H19A H 0.6989 0.3266 1.2152 0.053 Uiso 1 1 calc R . .
C20 C 0.7856(4) 0.3536(4) 1.3053(2) 0.0411(14) Uani 1 1 d . . .
H20A H 0.7266 0.3539 1.3221 0.049 Uiso 1 1 calc R . .
C21 C 0.9523(4) 0.3543(3) 1.2567(2) 0.0340(11) Uani 1 1 d . . .
H21A H 1.0131 0.3556 1.2415 0.041 Uiso 1 1 calc R . .
C22 C 0.9620(4) 0.3692(3) 1.3199(2) 0.0325(11) Uani 1 1 d . . .
H22A H 1.0303 0.3802 1.3474 0.039 Uiso 1 1 calc R . .
C23 C 0.5057(5) 0.2207(4) 0.2963(3) 0.0440(15) Uani 1 1 d . . .
H23A H 0.4584 0.2472 0.3117 0.053 Uiso 1 1 calc R . .
C24 C 0.4954(5) 0.2053(4) 0.2339(3) 0.0465(15) Uani 1 1 d . . .
H24A H 0.4423 0.2214 0.2073 0.056 Uiso 1 1 calc R . .
C25 C 0.6442(5) 0.1651(4) 0.3142(3) 0.0467(16) Uani 1 1 d . . .
H25A H 0.6987 0.1522 0.3424 0.056 Uiso 1 1 calc R . .
C26 C 0.6370(5) 0.1457(4) 0.2510(3) 0.0455(15) Uani 1 1 d . . .
H26A H 0.6844 0.1182 0.2368 0.055 Uiso 1 1 calc R . .
C27 C 0.5618(4) 0.1658(3) 0.2079(2) 0.0283(10) Uani 1 1 d . . .
C28 C 0.5513(4) 0.1482(3) 0.1403(2) 0.0283(10) Uani 1 1 d . . .
C29 C 0.4691(5) 0.1625(5) 0.0986(3) 0.0531(18) Uani 1 1 d . . .
H29A H 0.4185 0.1847 0.1145 0.064 Uiso 1 1 calc R . .
C30 C 0.4566(5) 0.1461(5) 0.0349(3) 0.058(2) Uani 1 1 d . . .
H30A H 0.3981 0.1571 0.0083 0.070 Uiso 1 1 calc R . .
C31 C 0.6231(6) 0.1167(5) 0.1139(3) 0.063(2) Uani 1 1 d . . .
H31A H 0.6820 0.1061 0.1404 0.076 Uiso 1 1 calc R . .
C32 C 0.6105(6) 0.1003(5) 0.0494(3) 0.063(2) Uani 1 1 d . . .
H32A H 0.6616 0.0790 0.0333 0.076 Uiso 1 1 calc R . .
C33 C 0.5287(4) 0.1136(3) 0.0087(2) 0.0302(11) Uani 1 1 d . . .
C34 C 0.5163(4) 0.0971(3) -0.0596(2) 0.0283(10) Uani 1 1 d . . .
C35 C 0.4392(5) 0.1168(5) -0.1002(3) 0.057(2) Uani 1 1 d . . .
H35A H 0.3921 0.1425 -0.0837 0.068 Uiso 1 1 calc R . .
C36 C 0.4264(5) 0.1010(5) -0.1641(3) 0.0553(19) Uani 1 1 d . . .
H36A H 0.3708 0.1153 -0.1902 0.066 Uiso 1 1 calc R . .
C37 C 0.5826(6) 0.0595(6) -0.0868(3) 0.078(3) Uani 1 1 d . . .
H37A H 0.6366 0.0433 -0.0610 0.093 Uiso 1 1 calc R . .
C38 C 0.5718(6) 0.0454(6) -0.1504(3) 0.077(3) Uani 1 1 d . . .
H38A H 0.6204 0.0215 -0.1670 0.092 Uiso 1 1 calc R . .
C39 C 0.4932(4) 0.0647(3) -0.1904(2) 0.0283(10) Uani 1 1 d . . .
C40 C 0.4815(4) 0.0476(3) -0.2590(2) 0.0319(11) Uani 1 1 d . . .
C41 C 0.3987(5) 0.0621(3) -0.3016(3) 0.0382(12) Uani 1 1 d . . .
H41A H 0.3474 0.0846 -0.2869 0.046 Uiso 1 1 calc R . .
C42 C 0.3905(5) 0.0439(3) -0.3649(3) 0.0399(13) Uani 1 1 d . . .
H42A H 0.3333 0.0538 -0.3932 0.048 Uiso 1 1 calc R . .
C43 C 0.5551(5) 0.0177(5) -0.2846(3) 0.060(2) Uani 1 1 d . . .
H43A H 0.6152 0.0088 -0.2578 0.072 Uiso 1 1 calc R . .
C44 C 0.5422(6) 0.0007(5) -0.3481(3) 0.070(2) Uani 1 1 d . . .
H44A H 0.5933 -0.0202 -0.3645 0.083 Uiso 1 1 calc R . .
C45 C 0.3477(4) 0.4633(3) 0.6406(2) 0.0381(12) Uani 1 1 d . . .
H45A H 0.2927 0.4240 0.6153 0.046 Uiso 1 1 calc R . .
C46 C 0.3571(4) 0.4796(4) 0.7031(3) 0.0410(13) Uani 1 1 d . . .
H46A H 0.3086 0.4528 0.7200 0.049 Uiso 1 1 calc R . .
C47 C 0.4912(4) 0.5523(3) 0.6490(2) 0.0354(12) Uani 1 1 d . . .
H47A H 0.5393 0.5767 0.6305 0.042 Uiso 1 1 calc R . .
C48 C 0.5052(4) 0.5724(3) 0.7132(2) 0.0349(12) Uani 1 1 d . . .
H48A H 0.5612 0.6116 0.7376 0.042 Uiso 1 1 calc R . .
C49 C 0.4383(4) 0.5362(3) 0.7428(2) 0.0271(10) Uani 1 1 d . . .
C50 C 0.4521(4) 0.5557(3) 0.8110(2) 0.0271(10) Uani 1 1 d . . .
C51 C 0.3905(6) 0.5167(4) 0.8397(3) 0.063(2) Uani 1 1 d . . .
H51A H 0.3361 0.4768 0.8146 0.076 Uiso 1 1 calc R . .
C52 C 0.4043(7) 0.5329(5) 0.9034(3) 0.070(2) Uani 1 1 d . . .
H52A H 0.3627 0.5021 0.9214 0.084 Uiso 1 1 calc R . .
C53 C 0.5267(6) 0.6152(5) 0.8494(3) 0.060(2) Uani 1 1 d . . .
H53A H 0.5707 0.6441 0.8313 0.072 Uiso 1 1 calc R . .
C54 C 0.5393(5) 0.6341(4) 0.9135(3) 0.0551(18) Uani 1 1 d . . .
H54A H 0.5911 0.6758 0.9381 0.066 Uiso 1 1 calc R . .
C55 C 0.4778(4) 0.5934(3) 0.9422(2) 0.0301(11) Uani 1 1 d . . .
C56 C 0.4904(4) 0.6121(3) 1.0101(2) 0.0275(10) Uani 1 1 d . . .
C57 C 0.4208(5) 0.5775(4) 1.0374(3) 0.0539(18) Uani 1 1 d . . .
H57A H 0.3637 0.5400 1.0117 0.065 Uiso 1 1 calc R . .
C58 C 0.4314(6) 0.5956(5) 1.1007(3) 0.064(2) Uani 1 1 d . . .
H58A H 0.3805 0.5708 1.1172 0.077 Uiso 1 1 calc R . .
C59 C 0.5730(6) 0.6658(4) 1.0507(3) 0.064(2) Uani 1 1 d . . .
H59A H 0.6235 0.6913 1.0344 0.077 Uiso 1 1 calc R . .
C60 C 0.5828(6) 0.6824(4) 1.1139(3) 0.058(2) Uani 1 1 d . . .
H60A H 0.6405 0.7191 1.1401 0.070 Uiso 1 1 calc R . .
C61 C 0.5124(4) 0.6480(3) 1.1409(2) 0.0259(10) Uani 1 1 d . . .
C62 C 0.5240(4) 0.6661(3) 1.2090(2) 0.0260(10) Uani 1 1 d . . .
C63 C 0.4605(4) 0.6263(3) 1.2379(2) 0.0323(11) Uani 1 1 d . . .
H63A H 0.4080 0.5850 1.2132 0.039 Uiso 1 1 calc R . .
C64 C 0.4724(4) 0.6456(3) 1.3012(2) 0.0310(11) Uani 1 1 d . . .
H64A H 0.4275 0.6168 1.3189 0.037 Uiso 1 1 calc R . .
C65 C 0.6009(4) 0.7263(3) 1.2498(2) 0.0341(11) Uani 1 1 d . . .
H65A H 0.6473 0.7558 1.2336 0.041 Uiso 1 1 calc R . .
C66 C 0.6082(4) 0.7416(3) 1.3127(2) 0.0298(10) Uani 1 1 d . . .
H66A H 0.6610 0.7817 1.3391 0.036 Uiso 1 1 calc R . .
C67 C -0.1048(7) 0.0756(3) 0.3591(3) 0.061(2) Uani 1 1 d . . .
H67A H -0.1233 0.0396 0.3813 0.074 Uiso 1 1 calc R . .
C68 C -0.1143(7) 0.0526(3) 0.2958(3) 0.058(2) Uani 1 1 d . . .
H68A H -0.1394 0.0018 0.2760 0.070 Uiso 1 1 calc R . .
C69 C -0.0450(6) 0.1931(3) 0.3575(3) 0.0502(17) Uani 1 1 d . . .
H69A H -0.0208 0.2436 0.3784 0.060 Uiso 1 1 calc R . .
C70 C -0.0509(7) 0.1737(3) 0.2947(3) 0.062(2) Uani 1 1 d . . .
H70A H -0.0290 0.2105 0.2741 0.075 Uiso 1 1 calc R . .
C71 C -0.0885(4) 0.1013(3) 0.2613(2) 0.0275(10) Uani 1 1 d . . .
C72 C -0.0996(4) 0.0804(3) 0.1940(2) 0.0270(10) Uani 1 1 d . . .
C73 C -0.1521(7) 0.0104(3) 0.1589(3) 0.060(2) Uani 1 1 d . . .
H73A H -0.1800 -0.0250 0.1790 0.072 Uiso 1 1 calc R . .
C74 C -0.1641(7) -0.0078(3) 0.0951(3) 0.066(2) Uani 1 1 d . . .
H74A H -0.2017 -0.0555 0.0720 0.079 Uiso 1 1 calc R . .
C75 C -0.0564(8) 0.1283(4) 0.1636(3) 0.068(2) Uani 1 1 d . . .
H75A H -0.0166 0.1754 0.1868 0.082 Uiso 1 1 calc R . .
C76 C -0.0696(8) 0.1092(4) 0.0998(3) 0.073(3) Uani 1 1 d . . .
H76A H -0.0407 0.1445 0.0799 0.087 Uiso 1 1 calc R . .
C77 C -0.1233(4) 0.0408(3) 0.0639(2) 0.0289(10) Uani 1 1 d . . .
C78 C -0.1374(4) 0.0226(3) -0.0045(2) 0.0295(10) Uani 1 1 d . . .
C79 C -0.1815(7) -0.0469(4) -0.0404(3) 0.061(2) Uani 1 1 d . . .
H79A H -0.2044 -0.0847 -0.0210 0.074 Uiso 1 1 calc R . .
C80 C -0.1935(7) -0.0635(3) -0.1043(3) 0.060(2) Uani 1 1 d . . .
H80A H -0.2254 -0.1122 -0.1279 0.072 Uiso 1 1 calc R . .
C81A C -0.0755(10) 0.0695(6) -0.0332(5) 0.0328(17) Uiso 0.50 1 d P . .
C81B C -0.1254(10) 0.0785(6) -0.0353(5) 0.0328(17) Uiso 0.50 1 d P . .
C82A C -0.0867(9) 0.0509(6) -0.0976(5) 0.0311(16) Uiso 0.50 1 d P . .
C82B C -0.1378(9) 0.0618(6) -0.0998(5) 0.0311(16) Uiso 0.50 1 d P . .
C83 C -0.1605(4) -0.0116(3) -0.1345(2) 0.0277(10) Uani 1 1 d . . .
C84 C -0.1739(4) -0.0292(3) -0.2028(2) 0.0269(10) Uani 1 1 d . . .
C85 C -0.2301(6) -0.0958(3) -0.2419(3) 0.0485(16) Uani 1 1 d . . .
H85A H -0.2596 -0.1337 -0.2247 0.058 Uiso 1 1 calc R . .
C86 C -0.2435(5) -0.1075(3) -0.3058(3) 0.0426(14) Uani 1 1 d . . .
H86A H -0.2829 -0.1535 -0.3316 0.051 Uiso 1 1 calc R . .
C87 C -0.1287(5) 0.0229(3) -0.2311(3) 0.0463(15) Uani 1 1 d . . .
H87A H -0.0874 0.0690 -0.2065 0.056 Uiso 1 1 calc R . .
C88 C -0.1451(5) 0.0065(3) -0.2949(3) 0.0438(14) Uani 1 1 d . . .
H88A H -0.1132 0.0421 -0.3133 0.053 Uiso 1 1 calc R . .
C89 C -0.2266(5) 0.5210(3) 0.6986(2) 0.0341(11) Uani 1 1 d . . .
H89A H -0.2408 0.5572 0.6755 0.041 Uiso 1 1 calc R . .
C90 C -0.2148(4) 0.5389(3) 0.7620(2) 0.0321(11) Uani 1 1 d . . .
H90A H -0.2218 0.5864 0.7817 0.039 Uiso 1 1 calc R . .
C91 C -0.1980(4) 0.4051(3) 0.7010(2) 0.0292(10) Uani 1 1 d . . .
H91A H -0.1919 0.3579 0.6801 0.035 Uiso 1 1 calc R . .
C92 C -0.1844(5) 0.4195(3) 0.7648(2) 0.0340(12) Uani 1 1 d . . .
H92A H -0.1694 0.3824 0.7866 0.041 Uiso 1 1 calc R . .
C93 C -0.1924(4) 0.4877(3) 0.7976(2) 0.0251(10) Uani 1 1 d . . .
C94 C -0.1789(4) 0.5050(3) 0.8663(2) 0.0262(10) Uani 1 1 d . . .
C95 C -0.1980(8) 0.5702(4) 0.8974(3) 0.068(3) Uani 1 1 d . . .
H95A H -0.2206 0.6044 0.8740 0.082 Uiso 1 1 calc R . .
C96 C -0.1854(7) 0.5871(4) 0.9615(3) 0.065(2) Uani 1 1 d . . .
H96A H -0.1987 0.6327 0.9810 0.078 Uiso 1 1 calc R . .
C97 C -0.1496(6) 0.4571(3) 0.9024(3) 0.0438(14) Uani 1 1 d . . .
H97A H -0.1373 0.4111 0.8830 0.053 Uiso 1 1 calc R . .
C98 C -0.1374(6) 0.4738(3) 0.9661(3) 0.0460(15) Uani 1 1 d . . .
H98A H -0.1168 0.4390 0.9893 0.055 Uiso 1 1 calc R . .
C99 C -0.1541(4) 0.5396(3) 0.9972(2) 0.0261(10) Uani 1 1 d . . .
C100 C -0.1391(4) 0.5576(3) 1.0661(2) 0.0286(10) Uani 1 1 d . . .
C101 C -0.1447(8) 0.6265(4) 1.0976(3) 0.067(2) Uani 1 1 d . . .
H10B H -0.1573 0.6631 1.0747 0.081 Uiso 1 1 calc R . .
C102 C -0.1325(8) 0.6437(4) 1.1611(3) 0.068(2) Uani 1 1 d . . .
H10C H -0.1377 0.6917 1.1807 0.081 Uiso 1 1 calc R . .
C103 C -0.1181(6) 0.5082(4) 1.1020(3) 0.0526(18) Uani 1 1 d . . .
H10D H -0.1105 0.4609 1.0824 0.063 Uiso 1 1 calc R . .
C104 C -0.1074(6) 0.5246(4) 1.1662(3) 0.0542(18) Uani 1 1 d . . .
H10E H -0.0962 0.4877 1.1890 0.065 Uiso 1 1 calc R . .
C105 C -0.1129(4) 0.5940(3) 1.1972(2) 0.0277(10) Uani 1 1 d . . .
C106 C -0.1005(4) 0.6130(3) 1.2657(2) 0.0273(10) Uani 1 1 d . . .
C107 C -0.1232(5) 0.6787(3) 1.2952(2) 0.0373(12) Uani 1 1 d . . .
H10F H -0.1454 0.7124 1.2711 0.045 Uiso 1 1 calc R . .
C108 C -0.1138(5) 0.6949(3) 1.3578(2) 0.0392(13) Uani 1 1 d . . .
H10G H -0.1302 0.7395 1.3768 0.047 Uiso 1 1 calc R . .
C109 C -0.0649(4) 0.5677(3) 1.3048(2) 0.0303(10) Uani 1 1 d . . .
H10H H -0.0467 0.5231 1.2874 0.036 Uiso 1 1 calc R . .
C110 C -0.0560(4) 0.5866(3) 1.3678(2) 0.0318(11) Uani 1 1 d . . .
H11A H -0.0313 0.5552 1.3936 0.038 Uiso 1 1 calc R . .
O5A O 0.5526(2) 0.08207(16) 0.49910(15) 0.0205(11) Uani 0.990(13) 1 d P . .
O5B O 0.6287(9) 0.0242(6) 0.4809(6) 0.0205(11) Uani 0.248(3) 1 d P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O5A 109.35(13) . . ?
O4 Zn1 O23 107.00(13) . 1_655 ?
O5A Zn1 O23 101.62(12) . 1_655 ?
O4 Zn1 O5B 61.3(3) . . ?
O5A Zn1 O5B 49.9(3) . . ?
O23 Zn1 O5B 126.6(4) 1_655 . ?
O4 Zn1 N1 121.98(14) . . ?
O5A Zn1 N1 107.70(15) . . ?
O23 Zn1 N1 107.30(14) 1_655 . ?
O5B Zn1 N1 123.2(4) . . ?
O9 Zn2 O7 110.71(14) . . ?
O9 Zn2 O23 114.35(14) . 1_655 ?
O7 Zn2 O23 107.92(13) . 1_655 ?
O9 Zn2 N3 103.16(14) . . ?
O7 Zn2 N3 106.43(15) . . ?
O23 Zn2 N3 114.00(14) 1_655 . ?
O8 Zn3 O13 113.82(16) . . ?
O8 Zn3 O10 116.56(14) . . ?
O13 Zn3 O10 118.28(15) . . ?
O8 Zn3 N8 103.93(15) . 2_667 ?
O13 Zn3 N8 98.72(15) . 2_667 ?
O10 Zn3 N8 101.43(15) . 2_667 ?
O12 Zn4 O17 107.96(13) . . ?
O12 Zn4 O11 106.91(13) . 2_666 ?
O17 Zn4 O11 100.30(12) . 2_666 ?
O12 Zn4 N7 119.21(14) . . ?
O17 Zn4 N7 105.26(15) . . ?
O11 Zn4 N7 115.28(15) 2_666 . ?
O14 Zn5 O6 119.99(15) . . ?
O14 Zn5 O3 114.72(14) . 2_656 ?
O6 Zn5 O3 103.46(13) . 2_656 ?
O14 Zn5 N6 105.16(15) . 2 ?
O6 Zn5 N6 112.52(15) . 2 ?
O3 Zn5 N6 99.23(15) 2_656 2 ?
O22 Zn6 O16 99.29(13) . . ?
O22 Zn6 O2 106.66(13) . 1_455 ?
O16 Zn6 O2 114.65(14) . 1_455 ?
O22 Zn6 N5 125.88(14) . . ?
O16 Zn6 N5 105.70(15) . . ?
O2 Zn6 N5 105.08(15) 1_455 . ?
O24 Zn7 O18 117.46(14) . 2_566 ?
O24 Zn7 O20 108.07(13) . . ?
O18 Zn7 O20 115.78(13) 2_566 . ?
O24 Zn7 N2 103.07(14) . 1_454 ?
O18 Zn7 N2 99.51(14) 2_566 1_454 ?
O20 Zn7 N2 111.90(14) . 1_454 ?
O21 Zn8 O19 113.44(14) . 2_566 ?
O21 Zn8 O11 116.86(14) . 1_455 ?
O19 Zn8 O11 108.27(12) 2_566 1_455 ?
O21 Zn8 N9 100.09(14) . . ?
O19 Zn8 N9 103.95(14) 2_566 . ?
O11 Zn8 N9 113.39(14) 1_455 . ?
O3 P1 O4 114.98(18) . . ?
O3 P1 O2 109.42(19) . . ?
O4 P1 O2 110.95(17) . . ?
O3 P1 O1 109.44(18) . . ?
O4 P1 O1 103.46(17) . . ?
O2 P1 O1 108.27(17) . . ?
O6 P2 O7 108.22(18) . . ?
O6 P2 O8 110.54(19) . . ?
O7 P2 O8 111.04(19) . . ?
O6 P2 O5A 106.78(17) . . ?
O7 P2 O5A 110.87(18) . . ?
O8 P2 O5A 109.30(18) . . ?
O10 P3 O9 114.01(19) . . ?
O10 P3 O12 114.36(18) . . ?
O9 P3 O12 106.85(18) . . ?
O10 P3 O11 106.73(18) . . ?
O9 P3 O11 108.64(19) . . ?
O12 P3 O11 105.85(17) . . ?
O14 P4 O13 117.0(2) . . ?
O14 P4 O16 110.64(19) . . ?
O13 P4 O16 107.64(18) . . ?
O14 P4 O15 105.36(19) . . ?
O13 P4 O15 108.4(2) . . ?
O16 P4 O15 107.40(19) . . ?
O20 P5 O18 111.43(18) . . ?
O20 P5 O19 110.20(18) . . ?
O18 P5 O19 110.47(18) . . ?
O20 P5 O17 107.20(17) . . ?
O18 P5 O17 107.39(17) . . ?
O19 P5 O17 110.05(17) . . ?
O21 P6 O24 113.16(18) . . ?
O21 P6 O22 107.21(17) . . ?
O24 P6 O22 113.84(18) . . ?
O21 P6 O23 110.09(18) . . ?
O24 P6 O23 106.68(18) . . ?
O22 P6 O23 105.59(17) . . ?
P1 O1 H1 107.5 . . ?
P1 O2 Zn6 118.47(18) . 1_655 ?
P1 O3 Zn5 118.46(19) . 2_656 ?
P1 O4 Zn1 129.9(2) . . ?
P2 O6 Zn5 121.29(18) . . ?
P2 O7 Zn2 125.27(19) . . ?
P2 O8 Zn3 129.8(2) . . ?
P3 O9 Zn2 130.6(2) . . ?
P3 O10 Zn3 134.9(2) . . ?
P3 O11 Zn8 123.53(17) . 1_655 ?
P3 O11 Zn4 113.04(16) . 2_666 ?
Zn8 O11 Zn4 122.72(15) 1_655 2_666 ?
P3 O12 Zn4 133.59(19) . . ?
P4 O13 Zn3 137.8(2) . . ?
P4 O14 Zn5 159.0(2) . . ?
P4 O16 Zn6 127.15(19) . . ?
P5 O17 Zn4 123.09(18) . . ?
P5 O18 Zn7 123.95(18) . 2_566 ?
P5 O19 Zn8 118.86(18) . 2_566 ?
P5 O20 Zn7 129.01(19) . . ?
P6 O21 Zn8 134.9(2) . . ?
P6 O22 Zn6 128.76(19) . . ?
P6 O23 Zn2 122.65(17) . 1_455 ?
P6 O23 Zn1 115.95(16) . 1_455 ?
Zn2 O23 Zn1 121.39(15) 1_455 1_455 ?
P6 O24 Zn7 133.9(2) . . ?
C3 N1 C1 117.0(4) . . ?
C3 N1 Zn1 127.7(3) . . ?
C1 N1 Zn1 115.3(3) . . ?
C20 N2 C22 116.6(4) . . ?
C20 N2 Zn7 120.4(3) . 1_656 ?
C22 N2 Zn7 123.0(3) . 1_656 ?
C23 N3 C25 116.1(4) . . ?
C23 N3 Zn2 116.9(3) . . ?
C25 N3 Zn2 126.9(3) . . ?
C44 N4 C42 120.2(5) . . ?
C44 N4 H2 118.1 . . ?
C42 N4 H2 119.4 . . ?
C69 N5 C67 115.8(4) . . ?
C69 N5 Zn6 119.1(3) . . ?
C67 N5 Zn6 124.1(4) . . ?
C88 N6 C86 117.2(4) . . ?
C88 N6 Zn5 119.6(3) . 2 ?
C86 N6 Zn5 123.2(3) . 2 ?
C45 N7 C47 117.1(4) . . ?
C45 N7 Zn4 118.4(3) . . ?
C47 N7 Zn4 124.3(3) . . ?
C64 N8 C66 117.1(4) . . ?
C64 N8 Zn3 124.9(3) . 2_667 ?
C66 N8 Zn3 118.0(3) . 2_667 ?
C91 N9 C89 116.9(4) . . ?
C91 N9 Zn8 120.2(3) . . ?
C89 N9 Zn8 122.7(3) . . ?
C110 N10 C108 121.1(4) . . ?
C110 N10 H3 132.0 . . ?
C108 N10 H3 106.9 . . ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C5 C2 C1 122.0(5) . . ?
C5 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
N1 C3 C4 123.0(5) . . ?
N1 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C2 C5 C4 114.7(5) . . ?
C2 C5 C6 122.4(4) . . ?
C4 C5 C6 122.9(4) . . ?
C9 C6 C7 117.0(5) . . ?
C9 C6 C5 122.7(4) . . ?
C7 C6 C5 120.3(5) . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C11 121.7(5) . . ?
C7 C8 H8A 119.2 . . ?
C11 C8 H8A 119.2 . . ?
C6 C9 C10 120.8(5) . . ?
C6 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C8 116.7(5) . . ?
C10 C11 C12 121.2(5) . . ?
C8 C11 C12 122.1(5) . . ?
C15 C12 C13 116.9(5) . . ?
C15 C12 C11 121.7(4) . . ?
C13 C12 C11 121.5(4) . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C17 C14 C13 121.2(5) . . ?
C17 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C12 C15 C16 121.8(5) . . ?
C12 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C14 C17 C16 117.7(5) . . ?
C14 C17 C18 122.5(4) . . ?
C16 C17 C18 119.7(4) . . ?
C21 C18 C19 116.0(4) . . ?
C21 C18 C17 122.1(4) . . ?
C19 C18 C17 121.9(4) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
N2 C20 C19 124.1(5) . . ?
N2 C20 H20A 117.9 . . ?
C19 C20 H20A 117.9 . . ?
C22 C21 C18 120.3(5) . . ?
C22 C21 H21A 119.8 . . ?
C18 C21 H21A 119.8 . . ?
N2 C22 C21 123.4(5) . . ?
N2 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N3 C23 C24 124.3(5) . . ?
N3 C23 H23A 117.9 . . ?
C24 C23 H23A 117.9 . . ?
C23 C24 C27 120.9(5) . . ?
C23 C24 H24A 119.5 . . ?
C27 C24 H24A 119.5 . . ?
N3 C25 C26 123.0(5) . . ?
N3 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C25 C26 C27 121.0(5) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C24 114.7(5) . . ?
C26 C27 C28 123.7(4) . . ?
C24 C27 C28 121.6(4) . . ?
C29 C28 C31 115.4(5) . . ?
C29 C28 C27 121.8(4) . . ?
C31 C28 C27 122.8(5) . . ?
C28 C29 C30 123.1(5) . . ?
C28 C29 H29A 118.4 . . ?
C30 C29 H29A 118.4 . . ?
C29 C30 C33 121.1(5) . . ?
C29 C30 H30A 119.5 . . ?
C33 C30 H30A 119.5 . . ?
C28 C31 C32 121.5(5) . . ?
C28 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C33 C32 C31 122.8(5) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 C30 116.2(5) . . ?
C32 C33 C34 122.7(5) . . ?
C30 C33 C34 121.1(5) . . ?
C35 C34 C37 115.5(5) . . ?
C35 C34 C33 122.7(4) . . ?
C37 C34 C33 121.8(5) . . ?
C34 C35 C36 123.1(5) . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C39 C36 C35 120.9(5) . . ?
C39 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C34 121.6(6) . . ?
C38 C37 H37A 119.2 . . ?
C34 C37 H37A 119.2 . . ?
C39 C38 C37 121.9(5) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C38 C39 C36 116.9(5) . . ?
C38 C39 C40 121.2(5) . . ?
C36 C39 C40 121.9(5) . . ?
C43 C40 C41 115.7(5) . . ?
C43 C40 C39 121.4(5) . . ?
C41 C40 C39 122.9(4) . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
N4 C42 C41 121.2(5) . . ?
N4 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C44 C43 C40 120.7(6) . . ?
C44 C43 H43A 119.6 . . ?
C40 C43 H43A 119.6 . . ?
N4 C44 C43 121.5(6) . . ?
N4 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
N7 C45 C46 124.9(5) . . ?
N7 C45 H45A 117.6 . . ?
C46 C45 H45A 117.6 . . ?
C45 C46 C49 119.9(5) . . ?
C45 C46 H46A 120.0 . . ?
C49 C46 H46A 120.0 . . ?
N7 C47 C48 121.1(5) . . ?
N7 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48A 119.3 . . ?
C49 C48 H48A 119.3 . . ?
C48 C49 C46 115.5(5) . . ?
C48 C49 C50 122.5(5) . . ?
C46 C49 C50 122.0(5) . . ?
C51 C50 C53 116.3(5) . . ?
C51 C50 C49 121.8(5) . . ?
C53 C50 C49 121.9(5) . . ?
C50 C51 C52 122.5(6) . . ?
C50 C51 H51A 118.8 . . ?
C52 C51 H51A 118.8 . . ?
C51 C52 C55 121.5(6) . . ?
C51 C52 H52A 119.3 . . ?
C55 C52 H52A 119.3 . . ?
C50 C53 C54 122.1(6) . . ?
C50 C53 H53A 119.0 . . ?
C54 C53 H53A 119.0 . . ?
C53 C54 C55 121.2(6) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C54 C55 C52 116.4(5) . . ?
C54 C55 C56 122.1(5) . . ?
C52 C55 C56 121.5(5) . . ?
C57 C56 C59 115.8(5) . . ?
C57 C56 C55 121.8(5) . . ?
C59 C56 C55 122.4(5) . . ?
C58 C57 C56 122.0(6) . . ?
C58 C57 H57A 119.0 . . ?
C56 C57 H57A 119.0 . . ?
C61 C58 C57 122.4(6) . . ?
C61 C58 H58A 118.8 . . ?
C57 C58 H58A 118.8 . . ?
C60 C59 C56 121.2(6) . . ?
C60 C59 H59A 119.4 . . ?
C56 C59 H59A 119.4 . . ?
C59 C60 C61 122.7(6) . . ?
C59 C60 H60A 118.7 . . ?
C61 C60 H60A 118.7 . . ?
C58 C61 C60 115.8(5) . . ?
C58 C61 C62 122.0(5) . . ?
C60 C61 C62 122.2(5) . . ?
C63 C62 C65 115.2(4) . . ?
C63 C62 C61 122.9(5) . . ?
C65 C62 C61 121.9(4) . . ?
C64 C63 C62 121.3(5) . . ?
C64 C63 H63A 119.4 . . ?
C62 C63 H63A 119.4 . . ?
N8 C64 C63 123.1(5) . . ?
N8 C64 H64A 118.4 . . ?
C63 C64 H64A 118.4 . . ?
C66 C65 C62 120.0(5) . . ?
C66 C65 H65A 120.0 . . ?
C62 C65 H65A 120.0 . . ?
N8 C66 C65 123.3(5) . . ?
N8 C66 H66A 118.3 . . ?
C65 C66 H66A 118.3 . . ?
N5 C67 C68 123.2(5) . . ?
N5 C67 H67A 118.4 . . ?
C68 C67 H67A 118.4 . . ?
C71 C68 C67 121.4(5) . . ?
C71 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
N5 C69 C70 123.9(5) . . ?
N5 C69 H69A 118.1 . . ?
C70 C69 H69A 118.1 . . ?
C69 C70 C71 120.7(5) . . ?
C69 C70 H70A 119.6 . . ?
C71 C70 H70A 119.6 . . ?
C68 C71 C70 114.9(5) . . ?
C68 C71 C72 123.7(5) . . ?
C70 C71 C72 121.4(5) . . ?
C75 C72 C73 117.7(5) . . ?
C75 C72 C71 121.2(5) . . ?
C73 C72 C71 121.1(5) . . ?
C74 C73 C72 120.3(6) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C77 C74 C73 122.3(6) . . ?
C77 C74 H74A 118.9 . . ?
C73 C74 H74A 118.9 . . ?
C72 C75 C76 121.1(6) . . ?
C72 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
C77 C76 C75 122.2(6) . . ?
C77 C76 H76A 118.9 . . ?
C75 C76 H76A 118.9 . . ?
C74 C77 C76 116.3(5) . . ?
C74 C77 C78 122.8(5) . . ?
C76 C77 C78 120.9(5) . . ?
C79 C78 C81B 117.2(6) . . ?
C79 C78 C81A 114.9(6) . . ?
C81B C78 C81A 28.8(5) . . ?
C79 C78 C77 122.1(5) . . ?
C81B C78 C77 119.5(6) . . ?
C81A C78 C77 120.1(6) . . ?
C78 C79 C80 121.5(6) . . ?
C78 C79 H79A 119.2 . . ?
C80 C79 H79A 119.2 . . ?
C83 C80 C79 121.7(6) . . ?
C83 C80 H80A 119.2 . . ?
C79 C80 H80A 119.2 . . ?
C81B C81A C82A 95.8(15) . . ?
C81B C81A C78 69.3(13) . . ?
C82A C81A C78 120.0(9) . . ?
C81B C81A C82B 66.8(13) . . ?
C82A C81A C82B 29.1(5) . . ?
C78 C81A C82B 107.8(9) . . ?
C81A C81B C78 81.9(14) . . ?
C81A C81B C82B 85.4(14) . . ?
C78 C81B C82B 120.0(9) . . ?
C81A C81B C82A 58.5(13) . . ?
C78 C81B C82A 110.4(8) . . ?
C82B C81B C82A 26.9(5) . . ?
C82B C82A C81A 84.4(13) . . ?
C82B C82A C83 75.1(13) . . ?
C81A C82A C83 119.5(9) . . ?
C82B C82A C81B 58.8(12) . . ?
C81A C82A C81B 25.7(5) . . ?
C83 C82A C81B 107.3(8) . . ?
C82A C82B C81B 94.3(14) . . ?
C82A C82B C83 74.4(13) . . ?
C81B C82B C83 121.4(9) . . ?
C82A C82B C81A 66.6(12) . . ?
C81B C82B C81A 27.8(5) . . ?
C83 C82B C81A 111.6(8) . . ?
C80 C83 C82A 116.7(6) . . ?
C80 C83 C82B 115.3(6) . . ?
C82A C83 C82B 30.5(5) . . ?
C80 C83 C84 121.7(5) . . ?
C82A C83 C84 118.8(6) . . ?
C82B C83 C84 121.2(6) . . ?
C85 C84 C87 116.8(5) . . ?
C85 C84 C83 123.2(5) . . ?
C87 C84 C83 120.0(5) . . ?
C86 C85 C84 120.3(5) . . ?
C86 C85 H85A 119.8 . . ?
C84 C85 H85A 119.8 . . ?
N6 C86 C85 122.6(5) . . ?
N6 C86 H86A 118.7 . . ?
C85 C86 H86A 118.7 . . ?
C88 C87 C84 119.0(5) . . ?
C88 C87 H87A 120.5 . . ?
C84 C87 H87A 120.5 . . ?
N6 C88 C87 124.0(5) . . ?
N6 C88 H88A 118.0 . . ?
C87 C88 H88A 118.0 . . ?
N9 C89 C90 123.2(4) . . ?
N9 C89 H89A 118.4 . . ?
C90 C89 H89A 118.4 . . ?
C89 C90 C93 120.1(4) . . ?
C89 C90 H90A 119.9 . . ?
C93 C90 H90A 119.9 . . ?
N9 C91 C92 123.0(4) . . ?
N9 C91 H91A 118.5 . . ?
C92 C91 H91A 118.5 . . ?
C91 C92 C93 120.8(5) . . ?
C91 C92 H92A 119.6 . . ?
C93 C92 H92A 119.6 . . ?
C92 C93 C90 115.9(4) . . ?
C92 C93 C94 122.3(4) . . ?
C90 C93 C94 121.7(4) . . ?
C97 C94 C95 116.0(5) . . ?
C97 C94 C93 122.3(4) . . ?
C95 C94 C93 121.6(5) . . ?
C96 C95 C94 122.2(5) . . ?
C96 C95 H95A 118.9 . . ?
C94 C95 H95A 118.9 . . ?
C99 C96 C95 121.3(5) . . ?
C99 C96 H96A 119.4 . . ?
C95 C96 H96A 119.4 . . ?
C94 C97 C98 121.7(5) . . ?
C94 C97 H97A 119.1 . . ?
C98 C97 H97A 119.1 . . ?
C97 C98 C99 122.1(5) . . ?
C97 C98 H98A 118.9 . . ?
C99 C98 H98A 118.9 . . ?
C96 C99 C98 116.6(5) . . ?
C96 C99 C100 121.7(5) . . ?
C98 C99 C100 121.7(4) . . ?
C103 C100 C101 116.1(5) . . ?
C103 C100 C99 122.7(5) . . ?
C101 C100 C99 121.2(5) . . ?
C102 C101 C100 121.9(5) . . ?
C102 C101 H10B 119.1 . . ?
C100 C101 H10B 119.1 . . ?
C105 C102 C101 122.3(5) . . ?
C105 C102 H10C 118.9 . . ?
C101 C102 H10C 118.9 . . ?
C100 C103 C104 122.5(5) . . ?
C100 C103 H10D 118.8 . . ?
C104 C103 H10D 118.8 . . ?
C105 C104 C103 120.7(5) . . ?
C105 C104 H10E 119.6 . . ?
C103 C104 H10E 119.6 . . ?
C102 C105 C104 116.5(5) . . ?
C102 C105 C106 121.8(5) . . ?
C104 C105 C106 121.7(5) . . ?
C109 C106 C107 115.9(5) . . ?
C109 C106 C105 122.8(5) . . ?
C107 C106 C105 121.3(4) . . ?
C108 C107 C106 120.9(5) . . ?
C108 C107 H10F 119.6 . . ?
C106 C107 H10F 119.6 . . ?
N10 C108 C107 120.8(5) . . ?
N10 C108 H10G 119.6 . . ?
C107 C108 H10G 119.6 . . ?
C110 C109 C106 121.1(5) . . ?
C110 C109 H10H 119.5 . . ?
C106 C109 H10H 119.5 . . ?
N10 C110 C109 120.2(5) . . ?
N10 C110 H11A 119.9 . . ?
C109 C110 H11A 119.9 . . ?
P2 O5A O5B 156.3(5) . . ?
P2 O5A Zn1 128.75(18) . . ?
O5B O5A Zn1 67.2(4) . . ?
O5A O5B Zn1 62.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.906(3) . ?
Zn1 O5A 1.934(3) . ?
Zn1 O23 1.991(3) 1_655 ?
Zn1 O5B 2.004(12) . ?
Zn1 N1 2.027(4) . ?
Zn2 O9 1.903(3) . ?
Zn2 O7 1.932(3) . ?
Zn2 O23 1.952(3) 1_655 ?
Zn2 N3 2.048(4) . ?
Zn3 O8 1.905(3) . ?
Zn3 O13 1.911(3) . ?
Zn3 O10 1.916(3) . ?
Zn3 N8 2.065(4) 2_667 ?
Zn4 O12 1.900(3) . ?
Zn4 O17 1.934(3) . ?
Zn4 O11 1.989(3) 2_666 ?
Zn4 N7 2.017(4) . ?
Zn5 O14 1.890(3) . ?
Zn5 O6 1.917(3) . ?
Zn5 O3 1.959(3) 2_656 ?
Zn5 N6 2.030(4) 2 ?
Zn6 O22 1.911(3) . ?
Zn6 O16 1.918(3) . ?
Zn6 O2 1.958(3) 1_455 ?
Zn6 N5 2.010(4) . ?
Zn7 O24 1.922(3) . ?
Zn7 O18 1.925(3) 2_566 ?
Zn7 O20 1.928(3) . ?
Zn7 N2 2.051(4) 1_454 ?
Zn8 O21 1.896(3) . ?
Zn8 O19 1.942(3) 2_566 ?
Zn8 O11 1.959(3) 1_455 ?
Zn8 N9 2.044(4) . ?
P1 O3 1.508(3) . ?
P1 O4 1.526(3) . ?
P1 O2 1.534(3) . ?
P1 O1 1.587(3) . ?
P2 O6 1.528(3) . ?
P2 O7 1.531(3) . ?
P2 O8 1.531(3) . ?
P2 O5A 1.548(3) . ?
P3 O10 1.514(3) . ?
P3 O9 1.520(3) . ?
P3 O12 1.528(3) . ?
P3 O11 1.565(3) . ?
P4 O14 1.490(3) . ?
P4 O13 1.507(3) . ?
P4 O16 1.529(3) . ?
P4 O15 1.580(3) . ?
P5 O20 1.524(3) . ?
P5 O18 1.528(3) . ?
P5 O19 1.541(3) . ?
P5 O17 1.552(3) . ?
P6 O21 1.521(3) . ?
P6 O24 1.524(3) . ?
P6 O22 1.531(3) . ?
P6 O23 1.560(3) . ?
O1 H1 0.9231 . ?
O2 Zn6 1.958(3) 1_655 ?
O3 Zn5 1.959(3) 2_656 ?
O11 Zn8 1.959(3) 1_655 ?
O11 Zn4 1.989(3) 2_666 ?
O18 Zn7 1.925(3) 2_566 ?
O19 Zn8 1.942(3) 2_566 ?
O23 Zn2 1.952(3) 1_455 ?
O23 Zn1 1.991(3) 1_455 ?
N1 C3 1.312(7) . ?
N1 C1 1.338(7) . ?
N2 C20 1.327(7) . ?
N2 C22 1.348(6) . ?
N2 Zn7 2.051(4) 1_656 ?
N3 C23 1.331(7) . ?
N3 C25 1.338(6) . ?
N4 C44 1.316(9) . ?
N4 C42 1.318(8) . ?
N4 H2 1.0248 . ?
N5 C69 1.323(7) . ?
N5 C67 1.329(7) . ?
N6 C88 1.335(7) . ?
N6 C86 1.337(7) . ?
N6 Zn5 2.030(4) 2 ?
N7 C45 1.328(7) . ?
N7 C47 1.361(7) . ?
N8 C64 1.334(7) . ?
N8 C66 1.353(6) . ?
N8 Zn3 2.065(4) 2_667 ?
N9 C91 1.329(6) . ?
N9 C89 1.351(6) . ?
N10 C110 1.334(7) . ?
N10 C108 1.336(7) . ?
N10 H3 0.8766 . ?
C1 C2 1.365(8) . ?
C1 H1A 0.9500 . ?
C2 C5 1.365(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.473(6) . ?
C6 C9 1.368(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.374(8) . ?
C7 H7A 0.9500 . ?
C8 C11 1.378(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.402(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.483(7) . ?
C12 C15 1.368(8) . ?
C12 C13 1.390(7) . ?
C13 C14 1.382(8) . ?
C13 H13A 0.9500 . ?
C14 C17 1.370(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.484(6) . ?
C18 C21 1.392(7) . ?
C18 C19 1.407(7) . ?
C19 C20 1.377(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.353(8) . ?
C23 H23A 0.9500 . ?
C24 C27 1.401(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.467(7) . ?
C28 C29 1.377(8) . ?
C28 C31 1.389(8) . ?
C29 C30 1.378(8) . ?
C29 H29A 0.9500 . ?
C30 C33 1.400(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.351(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.478(7) . ?
C34 C35 1.367(8) . ?
C34 C37 1.394(8) . ?
C35 C36 1.381(8) . ?
C35 H35A 0.9500 . ?
C36 C39 1.376(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.369(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.488(7) . ?
C40 C43 1.388(8) . ?
C40 C41 1.394(8) . ?
C41 C42 1.379(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(9) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.359(8) . ?
C45 H45A 0.9500 . ?
C46 C49 1.404(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.401(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.474(7) . ?
C50 C51 1.367(8) . ?
C50 C53 1.382(9) . ?
C51 C52 1.376(9) . ?
C51 H51A 0.9500 . ?
C52 C55 1.388(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.385(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.470(7) . ?
C56 C57 1.376(8) . ?
C56 C59 1.393(8) . ?
C57 C58 1.374(8) . ?
C57 H57A 0.9500 . ?
C58 C61 1.367(8) . ?
C58 H58A 0.9500 . ?
C59 C60 1.371(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.376(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.476(7) . ?
C62 C63 1.396(7) . ?
C62 C65 1.421(8) . ?
C63 C64 1.372(7) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.371(7) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.381(8) . ?
C67 H67A 0.9500 . ?
C68 C71 1.365(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.374(8) . ?
C69 H69A 0.9500 . ?
C70 C71 1.385(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.463(7) . ?
C72 C75 1.365(8) . ?
C72 C73 1.391(8) . ?
C73 C74 1.382(8) . ?
C73 H73A 0.9500 . ?
C74 C77 1.377(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.380(9) . ?
C75 H75A 0.9500 . ?
C76 C77 1.377(9) . ?
C76 H76A 0.9500 . ?
C77 C78 1.477(7) . ?
C78 C79 1.367(8) . ?
C78 C81B 1.377(12) . ?
C78 C81A 1.457(12) . ?
C79 C80 1.384(8) . ?
C79 H79A 0.9500 . ?
C80 C83 1.366(8) . ?
C80 H80A 0.9500 . ?
C81A C81B 0.709(12) . ?
C81A C82A 1.396(15) . ?
C81A C82B 1.514(15) . ?
C81B C82B 1.396(14) . ?
C81B C82A 1.628(15) . ?
C82A C82B 0.739(12) . ?
C82A C83 1.401(12) . ?
C82B C83 1.406(12) . ?
C83 C84 1.478(7) . ?
C84 C85 1.385(8) . ?
C84 C87 1.400(8) . ?
C85 C86 1.382(8) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C88 1.374(8) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C90 1.374(7) . ?
C89 H89A 0.9500 . ?
C90 C93 1.392(7) . ?
C90 H90A 0.9500 . ?
C91 C92 1.376(7) . ?
C91 H91A 0.9500 . ?
C92 C93 1.390(7) . ?
C92 H92A 0.9500 . ?
C93 C94 1.485(6) . ?
C94 C97 1.371(7) . ?
C94 C95 1.387(8) . ?
C95 C96 1.385(8) . ?
C95 H95A 0.9500 . ?
C96 C99 1.366(8) . ?
C96 H96A 0.9500 . ?
C97 C98 1.377(8) . ?
C97 H97A 0.9500 . ?
C98 C99 1.382(7) . ?
C98 H98A 0.9500 . ?
C99 C100 1.487(6) . ?
C100 C103 1.366(8) . ?
C100 C101 1.379(8) . ?
C101 C102 1.374(8) . ?
C101 H10B 0.9500 . ?
C102 C105 1.368(8) . ?
C102 H10C 0.9500 . ?
C103 C104 1.391(8) . ?
C103 H10D 0.9500 . ?
C104 C105 1.385(8) . ?
C104 H10E 0.9500 . ?
C105 C106 1.484(7) . ?
C106 C109 1.399(7) . ?
C106 C107 1.402(7) . ?
C107 C108 1.359(7) . ?
C107 H10F 0.9500 . ?
C108 H10G 0.9500 . ?
C109 C110 1.370(7) . ?
C109 H10H 0.9500 . ?
C110 H11A 0.9500 . ?
O5A O5B 1.662(11) . ?
