#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056599.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_7056599
loop_
_publ_author_name
'Zhang, Mei-Li'
'Wang, Ji-Jiang'
'Ma, Zhen-Zhen'
'Qiao, Lei'
_publ_section_title
;
 Color tunable entangled coordination polymers based on long flexible
 bis(imidazole) ligands and phenylenediacetate
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              12139
_journal_page_last               12146
_journal_paper_doi               10.1039/C7NJ00645D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C30 H27 Cl N4 O4 Pd, H2 O'
_chemical_formula_sum            'C30 H29 Cl N4 O5 Pd'
_chemical_formula_weight         667.46
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                109.687(2)
_cell_angle_beta                 99.922(2)
_cell_angle_gamma                92.742(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2073(14)
_cell_length_b                   10.5715(15)
_cell_length_c                   15.142(2)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.73
_cell_volume                     1505.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_measured_fraction_theta_full 0.9884
_diffrn_measured_fraction_theta_max 0.9884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8492
_diffrn_reflns_theta_full        25.4981
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4723
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             678.6039
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.8282
_refine_diff_density_min         -0.8041
_refine_diff_density_rms         0.1096
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             9.0255
_refine_ls_goodness_of_fit_ref   0.9561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.9556
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          5.0978
_refine_ls_shift/su_mean         0.1773
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+3.5070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4903
_reflns_number_total             5550
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj00645d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7056599
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O5
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
O5: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Free rotating group:
 O5(H5a,H5b)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C9(H9a,H9b), C14(H14a,H14b), C24(H24a,H24b)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4a), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C29(H29), C30(H30)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
Pd1 Pd 0.86811(3) 0.08472(3) 0.44074(2) 0.03427(13) Uani 1.000000 . .
Cl1 Cl 1.09788(11) 0.15896(11) 0.55359(8) 0.0474(3) Uani 1.000000 . .
N1 N 0.7294(4) 0.1209(4) 0.5452(3) 0.0475(9) Uani 1.000000 . .
N2 N 0.5617(4) 0.1831(5) 0.6151(3) 0.0562(11) Uani 1.000000 . .
N3 N 0.8858(4) 0.2852(4) 0.4118(3) 0.0484(9) Uani 1.000000 . .
N4 N 0.9759(4) 0.4397(4) 0.3666(3) 0.0478(9) Uani 1.000000 . .
O1 O 0.6851(4) 0.0179(4) 0.3112(2) 0.0634(10) Uani 1.000000 . .
O2 O 0.8800(4) -0.0080(4) 0.2715(2) 0.0578(9) Uani 1.000000 . .
O3 O 0.1794(5) 0.1150(5) 0.2433(3) 0.0804(13) Uani 1.000000 . .
O4 O 0.0174(4) -0.0387(5) 0.1421(3) 0.0800(12) Uani 1.000000 . .
H4 H -0.016(4) -0.024(7) 0.1897(13) 0.1200(19) Uiso 1.000000 GR .
C1 C 0.7557(5) -0.0092(6) 0.2496(3) 0.0533(12) Uani 1.000000 . .
C2 C 0.6900(7) -0.0444(8) 0.1456(4) 0.0773(19) Uani 1.000000 . .
H2a H 0.7569(7) -0.0313(8) 0.1102(4) 0.093(2) Uiso 1.000000 R .
H2b H 0.6541(7) -0.1391(8) 0.1193(4) 0.093(2) Uiso 1.000000 R .
C3 C 0.5787(6) 0.0405(6) 0.1327(3) 0.0576(13) Uani 1.000000 . .
C4 C 0.4477(6) -0.0128(6) 0.1139(3) 0.0589(13) Uani 1.000000 . .
H4a H 0.4280(6) -0.1024(6) 0.1082(3) 0.0706(16) Uiso 1.000000 R .
C5 C 0.3429(6) 0.0651(7) 0.1031(4) 0.0657(15) Uani 1.000000 . .
C6 C 0.3735(8) 0.1958(8) 0.1110(5) 0.084(2) Uani 1.000000 . .
H6 H 0.3053(8) 0.2489(8) 0.1036(5) 0.100(2) Uiso 1.000000 R .
C7 C 0.5072(9) 0.2500(8) 0.1303(5) 0.091(2) Uani 1.000000 . .
H7 H 0.5278(9) 0.3395(8) 0.1362(5) 0.109(3) Uiso 1.000000 R .
C8 C 0.6089(7) 0.1714(7) 0.1406(5) 0.0755(17) Uani 1.000000 . .
H8 H 0.6977(7) 0.2076(7) 0.1528(5) 0.091(2) Uiso 1.000000 R .
C9 C 0.2015(6) 0.0048(10) 0.0807(5) 0.098(3) Uani 1.000000 . .
H9a H 0.1508(6) 0.0379(10) 0.0343(5) 0.118(3) Uiso 1.000000 R .
H9b H 0.1982(6) -0.0924(10) 0.0508(5) 0.118(3) Uiso 1.000000 R .
C10 C 0.1339(5) 0.0340(6) 0.1654(4) 0.0593(13) Uani 1.000000 . .
C11 C 0.6393(5) 0.2032(6) 0.5575(3) 0.0522(11) Uani 1.000000 . .
H11 H 0.6295(5) 0.2690(6) 0.5295(3) 0.0626(14) Uiso 1.000000 R .
C12 C 0.7081(7) 0.0423(6) 0.5981(4) 0.0693(16) Uani 1.000000 . .
H12 H 0.7579(7) -0.0272(6) 0.6033(4) 0.083(2) Uiso 1.000000 R .
C13 C 0.6058(8) 0.0795(6) 0.6410(5) 0.0779(19) Uani 1.000000 . .
H13 H 0.5715(8) 0.0419(6) 0.6809(5) 0.093(2) Uiso 1.000000 R .
C14 C 0.4504(5) 0.2587(8) 0.6430(4) 0.0729(18) Uani 1.000000 . .
H14a H 0.4414(5) 0.3261(8) 0.6127(4) 0.087(2) Uiso 1.000000 R .
H14b H 0.3683(5) 0.1972(8) 0.6198(4) 0.087(2) Uiso 1.000000 R .
C15 C 0.4679(5) 0.3278(5) 0.7496(4) 0.0530(12) Uani 1.000000 . .
C16 C 0.5918(5) 0.3725(7) 0.8089(4) 0.0756(19) Uani 1.000000 . .
H16 H 0.6684(5) 0.3584(7) 0.7831(4) 0.091(2) Uiso 1.000000 R .
C17 C 0.6040(5) 0.4377(7) 0.9058(4) 0.0716(17) Uani 1.000000 . .
H17 H 0.6891(5) 0.4652(7) 0.9442(4) 0.086(2) Uiso 1.000000 R .
C18 C 0.4932(4) 0.4637(4) 0.9481(3) 0.0441(10) Uani 1.000000 . .
C19 C 0.3701(5) 0.4176(6) 0.8871(4) 0.0564(13) Uani 1.000000 . .
H19 H 0.2931(5) 0.4325(6) 0.9124(4) 0.0676(15) Uiso 1.000000 R .
C20 C 0.3571(5) 0.3503(6) 0.7901(4) 0.0562(13) Uani 1.000000 . .
H20 H 0.2722(5) 0.3198(6) 0.7517(4) 0.0674(15) Uiso 1.000000 R .
C21 C 0.9957(5) 0.3354(5) 0.3958(4) 0.0521(12) Uani 1.000000 . .
H21 H 1.0778(5) 0.3020(5) 0.4040(4) 0.0625(14) Uiso 1.000000 R .
C22 C 0.7915(6) 0.3620(6) 0.3916(4) 0.0647(14) Uani 1.000000 . .
H22 H 0.7023(6) 0.3507(6) 0.3961(4) 0.0776(17) Uiso 1.000000 R .
C23 C 0.8455(6) 0.4570(6) 0.3640(5) 0.0704(16) Uani 1.000000 . .
H23 H 0.8014(6) 0.5225(6) 0.3464(5) 0.0844(19) Uiso 1.000000 R .
C24 C 1.0756(6) 0.5227(6) 0.3451(3) 0.0569(13) Uani 1.000000 . .
H24a H 1.0783(6) 0.6162(6) 0.3861(3) 0.0683(16) Uiso 1.000000 R .
H24b H 1.1631(6) 0.4940(6) 0.3596(3) 0.0683(16) Uiso 1.000000 R .
C25 C 1.0474(5) 0.5141(5) 0.2420(3) 0.0482(11) Uani 1.000000 . .
C26 C 1.0387(9) 0.3929(6) 0.1674(4) 0.086(2) Uani 1.000000 . .
H26 H 1.0457(9) 0.3133(6) 0.1805(4) 0.103(3) Uiso 1.000000 R .
C27 C 1.0199(8) 0.3879(6) 0.0737(4) 0.079(2) Uani 1.000000 . .
H27 H 1.0142(8) 0.3047(6) 0.0250(4) 0.095(2) Uiso 1.000000 R .
C28 C 1.0093(4) 0.5028(4) 0.0506(3) 0.0406(9) Uani 1.000000 . .
C29 C 1.0161(6) 0.6218(5) 0.1256(4) 0.0579(13) Uani 1.000000 . .
H29 H 1.0083(6) 0.7014(5) 0.1126(4) 0.0695(16) Uiso 1.000000 R .
C30 C 1.0341(6) 0.6285(5) 0.2200(4) 0.0578(13) Uani 1.000000 . .
H30 H 1.0371(6) 0.7113(5) 0.2686(4) 0.0694(16) Uiso 1.000000 R .
O5 O 0.4538(14) 0.2299(12) 0.3516(9) 0.204(4) Uani 1.000000 . U
H5a H 0.44(2) 0.24(2) 0.298(8) 0.306(6) Uiso 1.000000 G .
H5b H 0.413(19) 0.285(16) 0.389(11) 0.306(6) Uiso 1.000000 G .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Pd1 Cl1 101.68(11) . .
N1 Pd1 Cl1 92.25(11) . 2_756
N3 Pd1 Cl1 88.91(10) . .
N3 Pd1 Cl1 163.93(11) . 2_756
N3 Pd1 N1 103.63(15) . .
O1 Pd1 Cl1 96.96(11) . 2_756
O1 Pd1 Cl1 167.13(9) . .
O1 Pd1 N1 90.89(13) . .
O1 Pd1 N3 85.38(14) . .
O2 Pd1 Cl1 87.03(9) . 2_756
O2 Pd1 Cl1 113.69(9) . .
O2 Pd1 N1 144.42(14) . .
O2 Pd1 N3 81.48(14) . .
O2 Pd1 O1 54.04(12) . .
C11 N1 Pd1 128.7(3) . .
C12 N1 Pd1 125.8(3) . .
C12 N1 C11 104.8(4) . .
C13 N2 C11 106.7(4) . .
C14 N2 C11 125.9(5) . .
C14 N2 C13 127.4(5) . .
C21 N3 Pd1 123.2(3) . .
C22 N3 Pd1 131.1(4) . .
C22 N3 C21 104.8(4) . .
C23 N4 C21 106.2(4) . .
C24 N4 C21 127.3(5) . .
C24 N4 C23 126.5(4) . .
C1 O1 Pd1 94.3(3) . .
C1 O2 Pd1 89.6(3) . .
C10 O4 H4 109.5 . .
O2 C1 O1 121.6(5) . .
C2 C1 O1 119.1(5) . .
C2 C1 O2 119.3(5) . .
H2a C2 C1 109.1(3) . .
H2b C2 C1 109.1(4) . .
H2b C2 H2a 107.9 . .
C3 C2 C1 112.4(5) . .
C3 C2 H2a 109.1(3) . .
C3 C2 H2b 109.1(4) . .
C4 C3 C2 120.4(6) . .
C8 C3 C2 119.7(6) . .
C8 C3 C4 119.9(6) . .
H4a C4 C3 119.4(4) . .
C5 C4 C3 121.2(6) . .
C5 C4 H4a 119.4(4) . .
C6 C5 C4 118.7(6) . .
C9 C5 C4 120.5(7) . .
C9 C5 C6 120.8(7) . .
H6 C6 C5 120.0(4) . .
C7 C6 C5 120.0(7) . .
C7 C6 H6 120.0(4) . .
H7 C7 C6 119.8(5) . .
C8 C7 C6 120.3(7) . .
C8 C7 H7 119.8(4) . .
C7 C8 C3 119.8(6) . .
H8 C8 C3 120.1(4) . .
H8 C8 C7 120.1(4) . .
H9a C9 C5 108.5(4) . .
H9b C9 C5 108.5(5) . .
H9b C9 H9a 107.5 . .
C10 C9 C5 115.2(5) . .
C10 C9 H9a 108.5(4) . .
C10 C9 H9b 108.5(4) . .
O4 C10 O3 124.4(5) . .
C9 C10 O3 124.5(6) . .
C9 C10 O4 111.2(5) . .
N2 C11 N1 112.2(5) . .
H11 C11 N1 123.9(3) . .
H11 C11 N2 123.9(3) . .
H12 C12 N1 124.9(3) . .
C13 C12 N1 110.2(5) . .
C13 C12 H12 124.9(4) . .
C12 C13 N2 106.1(5) . .
H13 C13 N2 126.9(3) . .
H13 C13 C12 126.9(4) . .
H14a C14 N2 109.0(3) . .
H14b C14 N2 109.0(3) . .
H14b C14 H14a 107.8 . .
C15 C14 N2 113.1(5) . .
C15 C14 H14a 109.0(4) . .
C15 C14 H14b 109.0(3) . .
C16 C15 C14 122.6(4) . .
C20 C15 C14 119.4(5) . .
C20 C15 C16 118.0(5) . .
H16 C16 C15 119.5(3) . .
C17 C16 C15 121.1(5) . .
C17 C16 H16 119.5(3) . .
H17 C17 C16 119.0(3) . .
C18 C17 C16 122.0(5) . .
C18 C17 H17 119.0(3) . .
C18 C18 C17 121.8(5) 2_667 .
C19 C18 C17 115.8(4) . .
H19 C19 C18 118.8(3) . .
C20 C19 C18 122.5(4) . .
C20 C19 H19 118.8(3) . .
C19 C20 C15 120.7(5) . .
H20 C20 C15 119.7(3) . .
H20 C20 C19 119.7(3) . .
N4 C21 N3 112.1(5) . .
H21 C21 N3 123.9(3) . .
H21 C21 N4 123.9(3) . .
H22 C22 N3 125.0(3) . .
C23 C22 N3 109.9(5) . .
C23 C22 H22 125.0(4) . .
C22 C23 N4 107.0(5) . .
H23 C23 N4 126.5(3) . .
H23 C23 C22 126.5(4) . .
H24a C24 N4 109.0(3) . .
H24b C24 N4 109.0(3) . .
H24b C24 H24a 107.8 . .
C25 C24 N4 113.0(4) . .
C25 C24 H24a 109.0(3) . .
C25 C24 H24b 109.0(3) . .
C26 C25 C24 121.9(5) . .
C30 C25 C24 120.3(5) . .
C30 C25 C26 117.8(5) . .
H26 C26 C25 119.5(3) . .
C27 C26 C25 121.0(5) . .
C27 C26 H26 119.5(3) . .
H27 C27 C26 119.1(3) . .
C28 C27 C26 121.8(5) . .
C28 C27 H27 119.1(3) . .
C28 C28 C27 121.7(5) 2_765 .
C29 C28 C27 116.2(4) . .
H29 C29 C28 118.6(3) . .
C30 C29 C28 122.7(5) . .
C30 C29 H29 118.6(3) . .
C29 C30 C25 120.4(5) . .
H30 C30 C25 119.8(3) . .
H30 C30 C29 119.8(3) . .
H5b O5 H5a 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl1 2.6435(12) 2_756
Pd1 Cl1 2.5642(11) .
Pd1 N1 2.251(4) .
Pd1 N3 2.309(4) .
Pd1 O1 2.348(4) .
Pd1 O2 2.443(3) .
N1 C11 1.290(6) .
N1 C12 1.368(7) .
N2 C11 1.333(6) .
N2 C13 1.354(8) .
N2 C14 1.461(7) .
N3 C21 1.312(6) .
N3 C22 1.349(7) .
N4 C21 1.331(6) .
N4 C23 1.348(7) .
N4 C24 1.461(6) .
O1 C1 1.242(6) .
O2 C1 1.253(6) .
O3 C10 1.197(7) .
O4 H4 0.8200 .
O4 C10 1.309(7) .
C1 C2 1.511(7) .
C2 H2a 0.9700 .
C2 H2b 0.9700 .
C2 C3 1.507(8) .
C3 C4 1.369(8) .
C3 C8 1.364(9) .
C4 H4a 0.9300 .
C4 C5 1.402(8) .
C5 C6 1.362(10) .
C5 C9 1.484(9) .
C6 H6 0.9300 .
C6 C7 1.397(11) .
C7 H7 0.9300 .
C7 C8 1.380(10) .
C8 H8 0.9300 .
C9 H9a 0.9700 .
C9 H9b 0.9700 .
C9 C10 1.509(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.330(8) .
C13 H13 0.9300 .
C14 H14a 0.9700 .
C14 H14b 0.9700 .
C14 C15 1.504(7) .
C15 C16 1.376(7) .
C15 C20 1.370(7) .
C16 H16 0.9300 .
C16 C17 1.375(8) .
C17 H17 0.9300 .
C17 C18 1.387(7) .
C18 C18 1.477(9) 2_667
C18 C19 1.381(7) .
C19 H19 0.9300 .
C19 C20 1.379(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C22 C23 1.340(8) .
C23 H23 0.9300 .
C24 H24a 0.9700 .
C24 H24b 0.9700 .
C24 C25 1.508(6) .
C25 C26 1.380(8) .
C25 C30 1.365(7) .
C26 H26 0.9300 .
C26 C27 1.381(8) .
C27 H27 0.9300 .
C27 C28 1.377(7) .
C28 C28 1.491(8) 2_765
C28 C29 1.371(7) .
C29 H29 0.9300 .
C29 C30 1.387(7) .
C30 H30 0.9300 .
O5 H5a 0.8500 .
O5 H5b 0.8500 .
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O5 0.0030
