#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:07:31 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717974.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_7717974
loop_
_publ_author_name
'Singh, Vaibhav'
'Urunikulavan, Vajeeha'
'Bar, Arun Kumar'
_publ_section_title
;
 An insight into the route from CO₂ fixation to
 CO₃²⁻-bridged dinuclear lanthanide(III) complexes
 featuring inner coordination post-synthetic modification.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4566
_journal_page_last               4576
_journal_paper_doi               10.1039/d4dt03050h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C66 H57 N10 O9 P Y2'
_chemical_formula_sum            'C66 H57 N10 O9 P Y2'
_chemical_formula_weight         1343.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.001(2)
_cell_angle_beta                 103.8000(10)
_cell_angle_gamma                106.6320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4890(5)
_cell_length_b                   15.6025(6)
_cell_length_c                   17.0019(7)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.44
_cell_volume                     3029.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42238
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.774
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.8697.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10634
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+26.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9652
_reflns_number_total             10634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vs110e_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717974
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C022-H8
 1.919308 with sigma of 0.02
 Y1-H8
 2.931956 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C43(H43), C23(H23), C30(H30), C22(H22), C12(H12), C4(H4),
 C28(H28), C5(H5), C21(H21), C47(H47), C36(H36), C29(H29), C40(H40), C20(H20),
 C46(H46), C16(H16), C45(H45), C55(H55), C44(H44), C61(H61), C64(H64), C53(H53),
  C65(H65), C63(H63), C13(H13), C49(H49), C37(H37), C38(H38), C62(H62),
 C56(H56), C57(H57), C59(H59), C39(H39), C52(H52), C58(H58), C51(H51), C14(H14),
  C50(H50), C15(H15)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C33(H33A,H33B,H33C),
 C022(H02A,H02B,H02C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.26824(4) 0.90106(3) 0.48109(3) 0.01467(14) Uani 1 1 d D . . . .
Y2 Y 0.22248(4) 0.73120(3) 0.69538(3) 0.01499(14) Uani 1 1 d . . . . .
P1 P 0.30183(13) 0.60992(10) 0.86933(9) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.3469(3) 0.8003(3) 0.4346(2) 0.0223(9) Uani 1 1 d . . . . .
O6 O 0.4166(3) 0.7615(3) 0.7031(2) 0.0200(8) Uani 1 1 d . . . . .
O4 O 0.0891(3) 0.8040(3) 0.4808(2) 0.0192(8) Uani 1 1 d . . . . .
O8 O 0.3855(3) 1.0104(3) 0.4261(3) 0.0220(9) Uani 1 1 d D . . . .
H8 H 0.448(3) 1.0037(17) 0.414(3) 0.033 Uiso 1 1 d D U . . .
O7 O 0.2349(3) 0.8588(3) 0.7788(2) 0.0223(9) Uani 1 1 d . . . . .
O2 O 0.4155(3) 0.9807(3) 0.5994(2) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.2380(3) 0.8125(3) 0.5849(2) 0.0220(8) Uani 1 1 d . . . . .
O9 O 0.2848(3) 0.6757(3) 0.8136(2) 0.0205(8) Uani 1 1 d . . . . .
O5 O 0.0634(3) 0.7278(3) 0.5843(2) 0.0219(9) Uani 1 1 d . . . . .
N1 N 0.2383(4) 0.7752(3) 0.2979(3) 0.0190(10) Uani 1 1 d . . . . .
N2 N 0.1948(4) 0.8389(3) 0.3308(3) 0.0181(10) Uani 1 1 d . . . . .
N10 N 0.0710(4) 0.7883(3) 0.8185(3) 0.0209(10) Uani 1 1 d . . . . .
N3 N 0.1310(4) 0.9682(3) 0.3990(3) 0.0175(10) Uani 1 1 d . . . . .
N6 N 0.3846(4) 0.6220(3) 0.6220(3) 0.0220(10) Uani 1 1 d . . . . .
N4 N 0.2403(4) 1.0331(3) 0.5554(3) 0.0193(10) Uani 1 1 d . . . . .
N7 N 0.2713(4) 0.6067(3) 0.6266(3) 0.0193(10) Uani 1 1 d . . . . .
N5 N 0.3098(4) 1.0703(3) 0.6362(3) 0.0214(10) Uani 1 1 d . . . . .
N9 N 0.0623(4) 0.7157(3) 0.7599(3) 0.0187(10) Uani 1 1 d . . . . .
N8 N 0.0729(4) 0.5780(3) 0.6629(3) 0.0175(10) Uani 1 1 d . . . . .
C18 C 0.3658(5) 0.6885(4) 0.3387(4) 0.0203(12) Uani 1 1 d . . . . .
C24 C 0.1249(4) 0.7800(3) 0.5484(3) 0.0150(11) Uani 1 1 d . . . . .
C8 C 0.1690(5) 1.0747(4) 0.5225(3) 0.0199(12) Uani 1 1 d . . . . .
C3 C 0.0779(5) 0.9329(4) 0.3186(3) 0.0179(11) Uani 1 1 d . . . . .
C19 C 0.4248(5) 0.6555(4) 0.4018(4) 0.0279(14) Uani 1 1 d . . . . .
H19 H 0.437823 0.682761 0.457310 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0984(5) 1.0324(4) 0.4368(3) 0.0188(11) Uani 1 1 d . . . . .
C11 C 0.4735(5) 1.0620(4) 0.7374(4) 0.0229(12) Uani 1 1 d . . . . .
C41 C 0.4498(5) 0.7042(4) 0.6646(3) 0.0192(12) Uani 1 1 d . . . . .
C27 C 0.0821(5) 0.5110(4) 0.6101(3) 0.0200(12) Uani 1 1 d . . . . .
C42 C 0.5769(5) 0.7280(4) 0.6713(4) 0.0219(12) Uani 1 1 d . . . . .
C6 C 0.0055(5) 1.0596(4) 0.3966(4) 0.0211(12) Uani 1 1 d . . . . .
H6 H -0.016423 1.104835 0.424558 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3948(5) 1.0358(4) 0.6517(3) 0.0194(12) Uani 1 1 d . . . . .
C43 C 0.6554(5) 0.7998(4) 0.7321(4) 0.0260(13) Uani 1 1 d . . . . .
H43 H 0.628172 0.831440 0.769710 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0249(5) 0.5668(4) 0.6858(3) 0.0207(12) Uani 1 1 d . . . . .
C23 C 0.3510(5) 0.6490(4) 0.2577(4) 0.0263(13) Uani 1 1 d . . . . .
H23 H 0.312174 0.671232 0.213260 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1221(5) 0.4890(4) 0.6542(4) 0.0247(13) Uani 1 1 d . . . . .
H30 H -0.191307 0.482212 0.670433 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1250(5) 0.8680(4) 0.2802(3) 0.0196(12) Uani 1 1 d . . . . .
C26 C 0.1969(5) 0.5273(4) 0.5938(3) 0.0191(12) Uani 1 1 d . . . . .
C22 C 0.3927(6) 0.5775(4) 0.2415(4) 0.0323(15) Uani 1 1 d . . . . .
H22 H 0.382249 0.551387 0.186037 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2217(6) 0.4527(4) 0.5462(4) 0.0298(14) Uani 1 1 d . . . . .
H25A H 0.282408 0.479195 0.520109 0.045 Uiso 1 1 calc R U . . .
H25B H 0.150628 0.415428 0.503583 0.045 Uiso 1 1 calc R U . . .
H25C H 0.248410 0.414580 0.583554 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4902(6) 1.1441(4) 0.7871(4) 0.0283(14) Uani 1 1 d . . . . .
H12 H 0.453072 1.185626 0.766261 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0163(5) 0.9567(4) 0.2751(4) 0.0230(12) Uani 1 1 d . . . . .
H4 H -0.054010 0.930203 0.218705 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0113(6) 0.4315(4) 0.5759(4) 0.0265(13) Uani 1 1 d . . . . .
H28 H -0.005121 0.384928 0.538224 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3153(5) 0.7604(4) 0.3591(4) 0.0204(12) Uani 1 1 d . . . . .
C34 C 0.1639(5) 0.8569(4) 0.8231(3) 0.0199(12) Uani 1 1 d . . . . .
C5 C -0.0537(5) 1.0195(4) 0.3156(4) 0.0244(13) Uani 1 1 d . . . . .
H5 H -0.119370 1.034771 0.287771 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4486(6) 0.5441(4) 0.3044(4) 0.0329(15) Uani 1 1 d . . . . .
H21 H 0.475845 0.494579 0.292874 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1883(5) 0.9395(4) 0.8866(4) 0.0235(13) Uani 1 1 d . . . . .
C47 C 0.6188(5) 0.6823(4) 0.6166(4) 0.0268(13) Uani 1 1 d . . . . .
H47 H 0.566158 0.632277 0.575589 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1213(6) 0.9415(5) 0.9399(4) 0.0343(15) Uani 1 1 d . . . . .
H36 H 0.055830 0.889939 0.935546 0.041 Uiso 1 1 calc R U . . .
C29 C -0.1134(5) 0.4216(4) 0.5978(4) 0.0269(13) Uani 1 1 d . . . . .
H29 H -0.178395 0.368145 0.574090 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1615(6) 1.1603(4) 0.5654(4) 0.0315(15) Uani 1 1 d . . . . .
H9A H 0.199150 1.169203 0.624558 0.047 Uiso 1 1 calc R U . . .
H9B H 0.079516 1.156024 0.556579 0.047 Uiso 1 1 calc R U . . .
H9C H 0.200876 1.212012 0.543161 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2818(6) 1.0156(4) 0.8925(4) 0.0365(16) Uani 1 1 d . . . . .
H40 H 0.328060 1.015476 0.855579 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4653(6) 0.5836(5) 0.3857(4) 0.0351(16) Uani 1 1 d . . . . .
H20 H 0.504265 0.561171 0.429908 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4548(5) 0.6292(4) 0.9133(4) 0.0238(13) Uani 1 1 d . . . . .
C1 C 0.0940(6) 0.8427(5) 0.1877(4) 0.0318(15) Uani 1 1 d . . . . .
H1A H 0.147254 0.812795 0.172642 0.048 Uiso 1 1 calc R U . . .
H1B H 0.100658 0.897772 0.163738 0.048 Uiso 1 1 calc R U . . .
H1C H 0.013837 0.801043 0.166696 0.048 Uiso 1 1 calc R U . . .
C33 C -0.1148(6) 0.6284(4) 0.7929(4) 0.0285(14) Uani 1 1 d . . . . .
H33A H -0.104578 0.585440 0.829876 0.043 Uiso 1 1 calc R U . . .
H33B H -0.192448 0.604035 0.753357 0.043 Uiso 1 1 calc R U . . .
H33C H -0.106756 0.686857 0.825173 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7361(6) 0.7093(5) 0.6218(5) 0.0362(16) Uani 1 1 d . . . . .
H46 H 0.763642 0.678439 0.583847 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2383(5) 0.4932(4) 0.8163(3) 0.0220(12) Uani 1 1 d . . . . .
C16 C 0.5265(6) 1.0015(5) 0.7680(4) 0.0346(15) Uani 1 1 d . . . . .
H16 H 0.515584 0.945656 0.733817 0.041 Uiso 1 1 calc R U . . .
C54 C 0.2322(5) 0.6179(4) 0.9491(3) 0.0227(12) Uani 1 1 d . . . . .
C32 C -0.0240(5) 0.6419(4) 0.7472(3) 0.0201(12) Uani 1 1 d . . . . .
C45 C 0.8137(5) 0.7817(5) 0.6825(5) 0.0341(16) Uani 1 1 d . . . . .
H45 H 0.894203 0.800728 0.685583 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1899(6) 0.6899(4) 0.9591(4) 0.0276(14) Uani 1 1 d . . . . .
H55 H 0.202920 0.735435 0.926293 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7742(6) 0.8258(5) 0.7381(5) 0.0353(16) Uani 1 1 d . . . . .
H44 H 0.827790 0.873995 0.780555 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3027(6) 0.4467(4) 0.7835(4) 0.0290(14) Uani 1 1 d . . . . .
H61 H 0.383904 0.475093 0.792465 0.035 Uiso 1 1 calc R U . . .
C64 C 0.0658(6) 0.3637(4) 0.7566(4) 0.0313(14) Uani 1 1 d . . . . .
H64 H -0.015415 0.335121 0.747380 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5278(6) 0.6516(5) 0.8631(4) 0.0330(15) Uani 1 1 d . . . . .
H53 H 0.496325 0.658244 0.808259 0.040 Uiso 1 1 calc R U . . .
C65 C 0.1193(5) 0.4502(4) 0.8022(4) 0.0265(13) Uani 1 1 d . . . . .
H65 H 0.074615 0.481167 0.824371 0.032 Uiso 1 1 calc R U . . .
C63 C 0.1305(7) 0.3182(4) 0.7240(4) 0.0373(16) Uani 1 1 d . . . . .
H63 H 0.093537 0.258671 0.691897 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5619(6) 1.1649(5) 0.8678(4) 0.0407(17) Uani 1 1 d . . . . .
H13 H 0.575129 1.221454 0.901666 0.049 Uiso 1 1 calc R U . . .
C022 C 0.4025(6) 1.1065(4) 0.4401(4) 0.0303(14) Uani 1 1 d D . . . .
H02A H 0.331827 1.117598 0.410158 0.045 Uiso 1 1 calc R U . . .
H02B H 0.468111 1.138466 0.420594 0.045 Uiso 1 1 calc R U . . .
H02C H 0.419251 1.129022 0.499241 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5046(6) 0.6234(5) 0.9952(4) 0.0351(15) Uani 1 1 d . . . . .
H49 H 0.456951 0.609285 1.031106 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1481(7) 1.0175(5) 0.9997(4) 0.0419(18) Uani 1 1 d . . . . .
H37 H 0.102149 1.017319 1.036973 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2401(7) 1.0925(5) 1.0054(5) 0.0459(19) Uani 1 1 d . . . . .
H38 H 0.257330 1.145025 1.045939 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2488(7) 0.3596(5) 0.7382(4) 0.0376(16) Uani 1 1 d . . . . .
H62 H 0.293301 0.327865 0.716737 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1290(6) 0.6963(5) 1.0163(4) 0.0363(16) Uani 1 1 d . . . . .
H56 H 0.098989 0.745366 1.022224 0.044 Uiso 1 1 calc R U . . .
C57 C 0.1119(7) 0.6303(5) 1.0652(4) 0.0412(18) Uani 1 1 d . . . . .
H57 H 0.070444 0.634559 1.104799 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2141(7) 0.5518(5) 0.9980(4) 0.0353(16) Uani 1 1 d . . . . .
H59 H 0.242493 0.501906 0.991360 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3087(8) 1.0925(5) 0.9523(5) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.373553 1.144497 0.956599 0.062 Uiso 1 1 calc R U . . .
C52 C 0.6451(6) 0.6641(5) 0.8916(5) 0.0408(17) Uani 1 1 d . . . . .
H52 H 0.693634 0.677772 0.856198 0.049 Uiso 1 1 calc R U . . .
C58 C 0.1547(7) 0.5589(5) 1.0564(4) 0.0452(19) Uani 1 1 d . . . . .
H58 H 0.143568 0.514377 1.090450 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6920(6) 0.6569(5) 0.9718(5) 0.0440(19) Uani 1 1 d . . . . .
H51 H 0.772738 0.665016 0.991325 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6132(7) 1.1043(5) 0.8983(4) 0.0457(19) Uani 1 1 d . . . . .
H14 H 0.660994 1.118359 0.953573 0.055 Uiso 1 1 calc R U . . .
C50 C 0.6229(7) 0.6383(5) 1.0234(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.656507 0.635458 1.079026 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5956(8) 1.0222(6) 0.8486(5) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.631256 0.980082 0.870032 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1 Y1 O4 100.41(14) . . ?
O1 Y1 O8 88.29(15) . . ?
O1 Y1 O2 100.50(14) . . ?
O1 Y1 O3 86.62(14) . . ?
O1 Y1 N2 64.24(14) . . ?
O1 Y1 N3 127.91(14) . . ?
O1 Y1 N4 163.56(15) . . ?
O1 Y1 C24 95.02(15) . . ?
O4 Y1 O8 151.76(14) . . ?
O4 Y1 O2 124.24(13) . . ?
O4 Y1 O3 55.84(13) . . ?
O4 Y1 N2 82.55(14) . . ?
O4 Y1 N3 77.80(14) . . ?
O4 Y1 N4 93.06(15) . . ?
O4 Y1 C24 27.20(14) . . ?
O8 Y1 O3 152.24(14) . . ?
O8 Y1 N2 77.15(15) . . ?
O8 Y1 N3 75.73(14) . . ?
O8 Y1 N4 84.16(15) . . ?
O8 Y1 C24 176.69(14) . . ?
O2 Y1 O8 79.54(14) . . ?
O2 Y1 O3 74.61(14) . . ?
O2 Y1 N2 152.31(14) . . ?
O2 Y1 N3 123.77(14) . . ?
O2 Y1 N4 63.80(14) . . ?
O2 Y1 C24 99.94(15) . . ?
O3 Y1 N2 124.14(15) . . ?
O3 Y1 N3 127.70(14) . . ?
O3 Y1 N4 93.29(15) . . ?
O3 Y1 C24 28.67(14) . . ?
N2 Y1 N3 63.94(15) . . ?
N2 Y1 C24 104.16(15) . . ?
N3 Y1 C24 102.03(15) . . ?
N4 Y1 N2 127.55(15) . . ?
N4 Y1 N3 64.06(15) . . ?
N4 Y1 C24 92.68(15) . . ?
O6 Y2 O3 78.75(13) . . ?
O6 Y2 O9 79.62(14) . . ?
O6 Y2 O5 130.28(14) . . ?
O6 Y2 N7 64.77(14) . . ?
O6 Y2 N9 151.77(15) . . ?
O6 Y2 N8 126.22(14) . . ?
O6 Y2 C24 105.25(14) . . ?
O7 Y2 O6 99.07(14) . . ?
O7 Y2 O3 90.73(14) . . ?
O7 Y2 O9 87.65(14) . . ?
O7 Y2 O5 98.73(14) . . ?
O7 Y2 N7 162.83(15) . . ?
O7 Y2 N9 65.03(15) . . ?
O7 Y2 N8 128.94(15) . . ?
O7 Y2 C24 95.88(14) . . ?
O3 Y2 N7 91.58(15) . . ?
O3 Y2 N9 122.39(14) . . ?
O3 Y2 N8 117.63(14) . . ?
O3 Y2 C24 28.21(14) . . ?
O9 Y2 O3 157.77(14) . . ?
O9 Y2 O5 147.07(14) . . ?
O9 Y2 N7 83.80(14) . . ?
O9 Y2 N9 76.67(15) . . ?
O9 Y2 N8 79.77(14) . . ?
O9 Y2 C24 173.39(15) . . ?
O5 Y2 O3 55.00(13) . . ?
O5 Y2 N7 96.52(14) . . ?
O5 Y2 N9 76.96(14) . . ?
O5 Y2 N8 71.08(14) . . ?
O5 Y2 C24 26.80(14) . . ?
N7 Y2 N9 126.67(15) . . ?
N7 Y2 N8 64.00(15) . . ?
N7 Y2 C24 94.18(15) . . ?
N9 Y2 N8 63.92(15) . . ?
N9 Y2 C24 99.72(15) . . ?
N8 Y2 C24 93.67(15) . . ?
O9 P1 C48 110.2(3) . . ?
O9 P1 C60 112.6(2) . . ?
O9 P1 C54 111.3(3) . . ?
C48 P1 C60 107.0(3) . . ?
C54 P1 C48 110.3(3) . . ?
C54 P1 C60 105.2(3) . . ?
C17 O1 Y1 123.0(3) . . ?
C41 O6 Y2 120.2(4) . . ?
C24 O4 Y1 96.1(3) . . ?
Y1 O8 H8 121.6(16) . . ?
C022 O8 Y1 126.0(3) . . ?
C022 O8 H8 106.9(16) . . ?
C34 O7 Y2 120.8(4) . . ?
C10 O2 Y1 119.1(3) . . ?
Y1 O3 Y2 175.53(19) . . ?
C24 O3 Y1 91.3(3) . . ?
C24 O3 Y2 93.0(3) . . ?
P1 O9 Y2 160.2(2) . . ?
C24 O5 Y2 95.2(3) . . ?
C17 N1 N2 107.9(4) . . ?
N1 N2 Y1 118.9(3) . . ?
C2 N2 Y1 123.2(4) . . ?
C2 N2 N1 117.6(5) . . ?
C34 N10 N9 109.5(5) . . ?
C3 N3 Y1 120.3(3) . . ?
C7 N3 Y1 120.0(4) . . ?
C7 N3 C3 119.3(5) . . ?
C41 N6 N7 108.7(4) . . ?
N5 N4 Y1 118.8(3) . . ?
C8 N4 Y1 124.0(4) . . ?
C8 N4 N5 117.1(5) . . ?
N6 N7 Y2 118.9(3) . . ?
C26 N7 Y2 123.4(4) . . ?
C26 N7 N6 117.6(5) . . ?
C10 N5 N4 108.7(4) . . ?
N10 N9 Y2 117.8(3) . . ?
C32 N9 Y2 123.8(4) . . ?
C32 N9 N10 118.1(5) . . ?
C27 N8 Y2 118.9(4) . . ?
C31 N8 Y2 119.8(4) . . ?
C31 N8 C27 120.2(5) . . ?
C19 C18 C23 118.0(5) . . ?
C19 C18 C17 119.3(5) . . ?
C23 C18 C17 122.5(5) . . ?
Y1 C24 Y2 118.84(18) . . ?
O4 C24 Y1 56.7(3) . . ?
O4 C24 Y2 175.2(4) . . ?
O4 C24 O3 116.7(5) . . ?
O3 C24 Y1 60.1(3) . . ?
O3 C24 Y2 58.8(3) . . ?
O5 C24 Y1 175.9(4) . . ?
O5 C24 Y2 58.0(3) . . ?
O5 C24 O4 126.6(5) . . ?
O5 C24 O3 116.7(5) . . ?
N4 C8 C7 114.5(5) . . ?
N4 C8 C9 123.5(5) . . ?
C7 C8 C9 121.9(5) . . ?
N3 C3 C2 115.9(5) . . ?
N3 C3 C4 121.4(5) . . ?
C4 C3 C2 122.7(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
N3 C7 C8 116.0(5) . . ?
N3 C7 C6 122.0(5) . . ?
C6 C7 C8 122.0(5) . . ?
C12 C11 C10 121.3(5) . . ?
C16 C11 C10 118.5(5) . . ?
C16 C11 C12 120.2(6) . . ?
O6 C41 N6 127.0(5) . . ?
O6 C41 C42 117.8(5) . . ?
N6 C41 C42 115.1(5) . . ?
N8 C27 C26 115.9(5) . . ?
N8 C27 C28 120.7(5) . . ?
C28 C27 C26 123.3(5) . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 C47 118.9(6) . . ?
C47 C42 C41 122.1(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
O2 C10 N5 125.7(5) . . ?
O2 C10 C11 117.7(5) . . ?
N5 C10 C11 116.7(5) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
N8 C31 C30 122.2(5) . . ?
N8 C31 C32 116.1(5) . . ?
C30 C31 C32 121.7(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C31 C30 H30 121.4 . . ?
C29 C30 C31 117.2(6) . . ?
C29 C30 H30 121.4 . . ?
N2 C2 C3 115.3(5) . . ?
N2 C2 C1 124.4(5) . . ?
C3 C2 C1 120.3(5) . . ?
N7 C26 C27 115.1(5) . . ?
N7 C26 C25 124.6(5) . . ?
C27 C26 C25 120.2(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 H28 120.6 . . ?
O1 C17 N1 125.9(5) . . ?
O1 C17 C18 117.2(5) . . ?
N1 C17 C18 116.9(5) . . ?
O7 C34 N10 126.1(5) . . ?
O7 C34 C35 118.0(5) . . ?
N10 C34 C35 115.9(5) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.3(6) . . ?
C20 C21 H21 120.3 . . ?
C36 C35 C34 122.0(6) . . ?
C36 C35 C40 118.9(6) . . ?
C40 C35 C34 119.1(6) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(6) . . ?
C46 C47 H47 119.7 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 H29 119.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C40 H40 119.8 . . ?
C35 C40 C39 120.5(7) . . ?
C39 C40 H40 119.8 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C53 C48 P1 117.7(5) . . ?
C53 C48 C49 118.3(6) . . ?
C49 C48 P1 124.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 119.9(6) . . ?
C45 C46 H46 120.0 . . ?
C61 C60 P1 122.0(5) . . ?
C65 C60 P1 118.9(5) . . ?
C65 C60 C61 118.9(6) . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C55 C54 P1 118.3(4) . . ?
C55 C54 C59 119.5(6) . . ?
C59 C54 P1 122.1(5) . . ?
N9 C32 C31 114.8(5) . . ?
N9 C32 C33 124.3(5) . . ?
C31 C32 C33 120.9(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 H44 120.0 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(6) . . ?
C62 C61 H61 119.9 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.9(6) . . ?
C63 C64 H64 120.1 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 120.9(7) . . ?
C52 C53 H53 119.5 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.8(6) . . ?
C64 C65 H65 119.6 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0(6) . . ?
C62 C63 H63 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
O8 C022 H02A 109.5 . . ?
O8 C022 H02B 109.5 . . ?
O8 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(7) . . ?
C50 C49 H49 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(7) . . ?
C39 C38 H38 119.9 . . ?
C61 C62 C63 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(7) . . ?
C58 C57 H57 119.8 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 119.9(6) . . ?
C58 C59 H59 120.0 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.4(7) . . ?
C38 C39 H39 120.3 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C57 C58 C59 120.1(7) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
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
Y1 O1 2.248(4) . ?
Y1 O4 2.314(4) . ?
Y1 O8 2.342(4) . ?
Y1 O2 2.319(4) . ?
Y1 O3 2.386(4) . ?
Y1 N2 2.483(5) . ?
Y1 N3 2.484(5) . ?
Y1 N4 2.458(4) . ?
Y1 C24 2.752(5) . ?
Y2 O6 2.301(4) . ?
Y2 O7 2.265(4) . ?
Y2 O3 2.389(4) . ?
Y2 O9 2.323(4) . ?
Y2 O5 2.376(4) . ?
Y2 N7 2.462(5) . ?
Y2 N9 2.468(5) . ?
Y2 N8 2.486(5) . ?
Y2 C24 2.790(5) . ?
P1 O9 1.494(4) . ?
P1 C48 1.801(6) . ?
P1 C60 1.802(6) . ?
P1 C54 1.789(6) . ?
O1 C17 1.282(7) . ?
O6 C41 1.271(7) . ?
O4 C24 1.265(7) . ?
O8 H8 0.881(10) . ?
O8 C022 1.439(7) . ?
O7 C34 1.289(7) . ?
O2 C10 1.293(7) . ?
O3 C24 1.321(6) . ?
O5 C24 1.263(7) . ?
N1 N2 1.391(6) . ?
N1 C17 1.327(7) . ?
N2 C2 1.287(7) . ?
N10 N9 1.389(6) . ?
N10 C34 1.314(8) . ?
N3 C3 1.346(7) . ?
N3 C7 1.344(7) . ?
N6 N7 1.388(7) . ?
N6 C41 1.327(8) . ?
N4 N5 1.398(6) . ?
N4 C8 1.302(7) . ?
N7 C26 1.287(7) . ?
N5 C10 1.308(7) . ?
N9 C32 1.289(7) . ?
N8 C27 1.355(7) . ?
N8 C31 1.339(7) . ?
C18 C19 1.384(8) . ?
C18 C23 1.395(8) . ?
C18 C17 1.484(8) . ?
C8 C7 1.480(8) . ?
C8 C9 1.492(8) . ?
C3 C2 1.478(8) . ?
C3 C4 1.400(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(8) . ?
C7 C6 1.399(8) . ?
C11 C10 1.489(8) . ?
C11 C12 1.391(8) . ?
C11 C16 1.378(9) . ?
C41 C42 1.496(8) . ?
C27 C26 1.480(8) . ?
C27 C28 1.391(8) . ?
C42 C43 1.389(9) . ?
C42 C47 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(9) . ?
C31 C30 1.395(8) . ?
C31 C32 1.481(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(9) . ?
C2 C1 1.506(8) . ?
C26 C25 1.496(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.368(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(9) . ?
C34 C35 1.499(8) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.394(10) . ?
C35 C36 1.376(9) . ?
C35 C40 1.382(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(9) . ?
C29 H29 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.391(10) . ?
C20 H20 0.9500 . ?
C48 C53 1.391(9) . ?
C48 C49 1.407(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.500(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(10) . ?
C60 C61 1.395(9) . ?
C60 C65 1.394(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(10) . ?
C54 C55 1.382(9) . ?
C54 C59 1.394(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.374(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(9) . ?
C44 H44 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.380(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(9) . ?
C64 C63 1.388(10) . ?
C53 H53 0.9500 . ?
C53 C52 1.377(10) . ?
C65 H65 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.382(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(11) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.382(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.362(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(11) . ?
C62 H62 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.390(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(11) . ?
C59 H59 0.9500 . ?
C59 C58 1.388(10) . ?
C39 H39 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.380(11) . ?
C58 H58 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.366(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(11) . ?
C50 H50 0.9500 . ?
C15 H15 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C17 N1 3.6(8) . . . . ?
Y1 O1 C17 C18 -173.8(4) . . . . ?
Y1 O4 C24 O3 -3.3(5) . . . . ?
Y1 O4 C24 O5 177.0(5) . . . . ?
Y1 O2 C10 N5 -19.2(7) . . . . ?
Y1 O2 C10 C11 160.3(4) . . . . ?
Y1 O3 C24 Y2 -178.7(2) . . . . ?
Y1 O3 C24 O4 3.2(5) . . . . ?
Y1 O3 C24 O5 -177.1(4) . . . . ?
Y1 N2 C2 C3 -8.0(7) . . . . ?
Y1 N2 C2 C1 169.8(5) . . . . ?
Y1 N3 C3 C2 -12.8(6) . . . . ?
Y1 N3 C3 C4 167.0(4) . . . . ?
Y1 N3 C7 C8 14.4(6) . . . . ?
Y1 N3 C7 C6 -167.5(4) . . . . ?
Y1 N4 N5 C10 12.0(6) . . . . ?
Y1 N4 C8 C7 3.9(7) . . . . ?
Y1 N4 C8 C9 -173.5(4) . . . . ?
Y2 O6 C41 N6 -4.7(7) . . . . ?
Y2 O6 C41 C42 179.4(3) . . . . ?
Y2 O7 C34 N10 -8.9(8) . . . . ?
Y2 O7 C34 C35 170.5(4) . . . . ?
Y2 O3 C24 Y1 178.7(2) . . . . ?
Y2 O3 C24 O4 -178.1(4) . . . . ?
Y2 O3 C24 O5 1.7(5) . . . . ?
Y2 O5 C24 O4 178.0(5) . . . . ?
Y2 O5 C24 O3 -1.7(5) . . . . ?
Y2 N7 C26 C27 -8.1(7) . . . . ?
Y2 N7 C26 C25 175.2(4) . . . . ?
Y2 N9 C32 C31 -3.7(7) . . . . ?
Y2 N9 C32 C33 173.0(4) . . . . ?
Y2 N8 C27 C26 16.1(6) . . . . ?
Y2 N8 C27 C28 -165.5(4) . . . . ?
Y2 N8 C31 C30 165.4(4) . . . . ?
Y2 N8 C31 C32 -14.9(6) . . . . ?
P1 C48 C53 C52 -177.8(5) . . . . ?
P1 C48 C49 C50 179.2(6) . . . . ?
P1 C60 C61 C62 -175.3(5) . . . . ?
P1 C60 C65 C64 175.0(5) . . . . ?
P1 C54 C55 C56 175.9(5) . . . . ?
P1 C54 C59 C58 -176.9(6) . . . . ?
O6 C41 C42 C43 14.2(8) . . . . ?
O6 C41 C42 C47 -163.7(5) . . . . ?
O7 C34 C35 C36 -176.0(6) . . . . ?
O7 C34 C35 C40 3.1(8) . . . . ?
O9 P1 C48 C53 -38.4(6) . . . . ?
O9 P1 C48 C49 141.2(5) . . . . ?
O9 P1 C60 C61 93.6(5) . . . . ?
O9 P1 C60 C65 -81.5(5) . . . . ?
O9 P1 C54 C55 -10.4(6) . . . . ?
O9 P1 C54 C59 166.2(5) . . . . ?
N1 N2 C2 C3 177.7(4) . . . . ?
N1 N2 C2 C1 -4.4(8) . . . . ?
N2 N1 C17 O1 -2.4(8) . . . . ?
N2 N1 C17 C18 175.1(5) . . . . ?
N10 N9 C32 C31 -178.1(5) . . . . ?
N10 N9 C32 C33 -1.4(8) . . . . ?
N10 C34 C35 C36 3.6(8) . . . . ?
N10 C34 C35 C40 -177.4(6) . . . . ?
N3 C3 C2 N2 13.4(7) . . . . ?
N3 C3 C2 C1 -164.5(5) . . . . ?
N3 C3 C4 C5 1.4(8) . . . . ?
N3 C7 C6 C5 -0.4(8) . . . . ?
N6 N7 C26 C27 172.2(5) . . . . ?
N6 N7 C26 C25 -4.5(8) . . . . ?
N6 C41 C42 C43 -162.2(5) . . . . ?
N6 C41 C42 C47 19.9(8) . . . . ?
N4 N5 C10 O2 4.1(8) . . . . ?
N4 N5 C10 C11 -175.5(5) . . . . ?
N4 C8 C7 N3 -11.8(7) . . . . ?
N4 C8 C7 C6 170.1(5) . . . . ?
N7 N6 C41 O6 -0.7(8) . . . . ?
N7 N6 C41 C42 175.3(4) . . . . ?
N5 N4 C8 C7 179.6(5) . . . . ?
N5 N4 C8 C9 2.2(8) . . . . ?
N9 N10 C34 O7 2.0(8) . . . . ?
N9 N10 C34 C35 -177.5(4) . . . . ?
N8 C27 C26 N7 -5.6(7) . . . . ?
N8 C27 C26 C25 171.3(5) . . . . ?
N8 C27 C28 C29 -0.9(9) . . . . ?
N8 C31 C30 C29 0.8(9) . . . . ?
N8 C31 C32 N9 12.0(7) . . . . ?
N8 C31 C32 C33 -164.8(5) . . . . ?
C18 C19 C20 C21 1.2(10) . . . . ?
C18 C23 C22 C21 0.2(10) . . . . ?
C8 N4 N5 C10 -163.9(5) . . . . ?
C8 C7 C6 C5 177.6(5) . . . . ?
C3 N3 C7 C8 -173.8(5) . . . . ?
C3 N3 C7 C6 4.3(8) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
C19 C18 C23 C22 1.2(9) . . . . ?
C19 C18 C17 O1 12.5(8) . . . . ?
C19 C18 C17 N1 -165.2(5) . . . . ?
C7 N3 C3 C2 175.4(5) . . . . ?
C7 N3 C3 C4 -4.8(8) . . . . ?
C7 C6 C5 C4 -3.0(8) . . . . ?
C11 C12 C13 C14 -1.4(11) . . . . ?
C11 C16 C15 C14 -1.0(13) . . . . ?
C41 N6 N7 Y2 5.3(6) . . . . ?
C41 N6 N7 C26 -175.0(5) . . . . ?
C41 C42 C43 C44 -177.8(5) . . . . ?
C41 C42 C47 C46 176.5(6) . . . . ?
C27 N8 C31 C30 -2.9(8) . . . . ?
C27 N8 C31 C32 176.8(5) . . . . ?
C27 C28 C29 C30 -1.2(9) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C42 C47 C46 C45 0.9(10) . . . . ?
C10 C11 C12 C13 178.1(6) . . . . ?
C10 C11 C16 C15 -177.0(7) . . . . ?
C43 C42 C47 C46 -1.4(9) . . . . ?
C31 N8 C27 C26 -175.4(5) . . . . ?
C31 N8 C27 C28 2.9(8) . . . . ?
C31 C30 C29 C28 1.3(9) . . . . ?
C23 C18 C19 C20 -1.9(9) . . . . ?
C23 C18 C17 O1 -171.0(5) . . . . ?
C23 C18 C17 N1 11.3(8) . . . . ?
C23 C22 C21 C20 -1.0(10) . . . . ?
C30 C31 C32 N9 -168.3(5) . . . . ?
C30 C31 C32 C33 14.9(8) . . . . ?
C2 C3 C4 C5 -178.7(5) . . . . ?
C26 C27 C28 C29 177.4(5) . . . . ?
C22 C21 C20 C19 0.3(10) . . . . ?
C12 C11 C10 O2 153.7(6) . . . . ?
C12 C11 C10 N5 -26.8(8) . . . . ?
C12 C11 C16 C15 0.6(11) . . . . ?
C12 C13 C14 C15 1.0(13) . . . . ?
C4 C3 C2 N2 -166.5(5) . . . . ?
C4 C3 C2 C1 15.6(8) . . . . ?
C28 C27 C26 N7 176.1(5) . . . . ?
C28 C27 C26 C25 -7.0(8) . . . . ?
C17 N1 N2 Y1 0.2(5) . . . . ?
C17 N1 N2 C2 174.7(5) . . . . ?
C17 C18 C19 C20 174.8(6) . . . . ?
C17 C18 C23 C22 -175.4(6) . . . . ?
C34 N10 N9 Y2 5.1(5) . . . . ?
C34 N10 N9 C32 179.8(5) . . . . ?
C34 C35 C36 C37 177.8(6) . . . . ?
C34 C35 C40 C39 -178.2(7) . . . . ?
C35 C36 C37 C38 1.5(11) . . . . ?
C35 C40 C39 C38 -0.6(12) . . . . ?
C47 C42 C43 C44 0.1(9) . . . . ?
C47 C46 C45 C44 0.8(10) . . . . ?
C36 C35 C40 C39 0.9(11) . . . . ?
C36 C37 C38 C39 -1.2(12) . . . . ?
C9 C8 C7 N3 165.6(5) . . . . ?
C9 C8 C7 C6 -12.5(9) . . . . ?
C40 C35 C36 C37 -1.3(10) . . . . ?
C48 P1 O9 Y2 123.0(7) . . . . ?
C48 P1 C60 C61 -27.6(6) . . . . ?
C48 P1 C60 C65 157.2(5) . . . . ?
C48 P1 C54 C55 112.3(5) . . . . ?
C48 P1 C54 C59 -71.1(6) . . . . ?
C48 C53 C52 C51 -1.7(11) . . . . ?
C48 C49 C50 C51 -1.2(11) . . . . ?
C46 C45 C44 C43 -2.0(10) . . . . ?
C60 P1 O9 Y2 3.6(8) . . . . ?
C60 P1 C48 C53 84.3(5) . . . . ?
C60 P1 C48 C49 -96.1(6) . . . . ?
C60 P1 C54 C55 -132.6(5) . . . . ?
C60 P1 C54 C59 44.0(6) . . . . ?
C60 C61 C62 C63 0.9(10) . . . . ?
C16 C11 C10 O2 -28.8(8) . . . . ?
C16 C11 C10 N5 150.7(6) . . . . ?
C16 C11 C12 C13 0.6(10) . . . . ?
C54 P1 O9 Y2 -114.2(7) . . . . ?
C54 P1 C48 C53 -161.8(5) . . . . ?
C54 P1 C48 C49 17.9(6) . . . . ?
C54 P1 C60 C61 -145.0(5) . . . . ?
C54 P1 C60 C65 39.9(5) . . . . ?
C54 C55 C56 C57 1.1(10) . . . . ?
C54 C59 C58 C57 1.1(12) . . . . ?
C32 C31 C30 C29 -178.9(5) . . . . ?
C55 C54 C59 C58 -0.3(10) . . . . ?
C55 C56 C57 C58 -0.3(11) . . . . ?
C61 C60 C65 C64 -0.3(9) . . . . ?
C64 C63 C62 C61 -1.2(11) . . . . ?
C53 C48 C49 C50 -1.1(10) . . . . ?
C53 C52 C51 C50 -0.6(11) . . . . ?
C65 C60 C61 C62 -0.2(9) . . . . ?
C65 C64 C63 C62 0.7(10) . . . . ?
C63 C64 C65 C60 0.0(10) . . . . ?
C13 C14 C15 C16 0.2(14) . . . . ?
C49 C48 C53 C52 2.6(10) . . . . ?
C37 C38 C39 C40 0.8(13) . . . . ?
C56 C57 C58 C59 -0.7(12) . . . . ?
C59 C54 C55 C56 -0.8(10) . . . . ?
C52 C51 C50 C49 2.1(12) . . . . ?
