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#$Date: 2024-08-05 21:11:51 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572117.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_1572117
loop_
_publ_author_name
'Minko, Yury'
'Fetrow, Taylor V.'
'Sharma, Shikha'
'Cashman, Brenna K.'
'Tondreau, Aaron M.'
_publ_section_title
;
 Flexible interactions of the rare-earth elements Y, La, and Lu with
 phosphorus in metallacyclohexane rings.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12138
_journal_page_last               12147
_journal_paper_doi               10.1039/d4sc02077d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C43 H62 N2 O P Y), 1.5(C4 H10 O)'
_chemical_formula_sum            'C92 H139 N4 O3.5 P2 Y2'
_chemical_formula_weight         1596.82
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-27
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 11:26:26 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.801(3)
_cell_angle_beta                 105.570(3)
_cell_angle_gamma                99.416(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7857(14)
_cell_length_b                   18.839(2)
_cell_length_c                   19.534(2)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.35
_cell_volume                     4374.4(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.284
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0471 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.9035.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         21611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+2.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19157
_reflns_number_total             21611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02077d2.cif
_cod_data_source_block           BiAMPYInd_Ether
_cod_depositor_comments
'Adding full bibliography for 1572109--1572117.cif.'
_cod_original_cell_volume        4374.2(9)
_cod_original_formula_sum        'C92 H139 N4 O3.50 P2 Y2'
_cod_database_code               1572117
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.817
_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 C(H,H,H) groups
2. Others
 Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Fixed Sof: C91(0.5) H91A(0.5) H91B(0.5) C91A(0.5) H91C(0.5) H91D(0.5)
 C92A(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C92(0.5) H92D(0.5) H92E(0.5) H92F(0.5)
3.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C74(H74), C71(H71)
3.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C01L(H01A,H01B), C44(H44A,H44B), C1(H1A,H1B), C43(H43A,H43B),
 C40(H40A,H40B), C41(H41A,H41B), C86(H86A,H86B), C83(H83A,H83B), C85(H85A,H85B),
  C45(H45A,H45B), C84(H84A,H84B), C87(H87A,H87B), C91(H91A,H91B), C91A(H91C,
 H91D), C89(H89A,H89B), C89A(H89C,H89D)
3.c Aromatic/amide H refined with riding coordinates:
 C78(H78), C66(H66), C35(H35), C20(H20), C18(H18), C16(H16), C79(H79),
 C36(H36), C51(H51), C53(H53), C8(H8), C61(H61), C10(H10), C63(H63), C59(H59),
 C23(H23), C55(H55), C12(H12)
3.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C82(H82A,H82B,
 H82C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C49(H49A,H49B,
 H49C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C), C22(H22A,H22B,H22C), C32(H32A,
 H32B,H32C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C4(H4A,H4B,H4C),
 C56(H56A,H56B,H56C), C30(H30A,H30B,H30C), C75(H75A,H75B,H75C), C48(H48A,H48B,
 H48C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C29(H29A,H29B,H29C), C65(H65A,
 H65B,H65C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C13(H13A,H13B,H13C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92A(H92A,H92B,H92C), C92(H92D,H92E,
 H92F), C90A(H90D,H90E,H90F)
;
_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 0.96523(2) 0.62268(2) 0.26274(2) 0.01149(3) Uani 1 1 d . . . . .
Y2 Y 0.35163(2) 0.16623(2) 0.23402(2) 0.01211(3) Uani 1 1 d . . . . .
P1 P 0.94340(3) 0.64380(2) 0.11596(2) 0.01278(6) Uani 1 1 d . . . . .
P2 P 0.45435(3) 0.25382(2) 0.38040(2) 0.01367(7) Uani 1 1 d . . . . .
O1 O 0.82813(8) 0.58923(5) 0.31717(5) 0.01592(19) Uani 1 1 d . . . . .
O2 O 0.33246(8) 0.04362(5) 0.17986(5) 0.0177(2) Uani 1 1 d . . . . .
N1 N 0.87200(10) 0.70670(6) 0.22082(6) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.53586(9) 0.17785(6) 0.28804(6) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.87578(9) 0.52883(6) 0.16734(6) 0.0138(2) Uani 1 1 d . . . . .
C19 C 0.81608(12) 0.36161(8) 0.23885(8) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.29787(10) 0.13219(6) 0.32691(6) 0.0171(2) Uani 1 1 d . . . . .
C77 C 0.09331(11) 0.13627(7) 0.07768(7) 0.0157(3) Uani 1 1 d . . . . .
C54 C 0.66707(13) 0.09292(8) 0.15884(8) 0.0203(3) Uani 1 1 d . . . . .
C25 C 1.13332(11) 0.67877(7) 0.38738(7) 0.0144(2) Uani 1 1 d . . . . .
C24 C 1.15989(11) 0.71561(7) 0.33313(7) 0.0148(2) Uani 1 1 d . . . . .
C78 C 0.10533(12) 0.10057(8) 0.01453(8) 0.0193(3) Uani 1 1 d . . . . .
H78 H 0.044365 0.064416 -0.017949 0.023 Uiso 1 1 calc R . . . .
C66 C 0.30197(11) 0.29180(7) 0.20632(8) 0.0150(3) Uani 1 1 d . . . . .
H66 H 0.329813 0.332906 0.245881 0.018 Uiso 1 1 calc R . . . .
C34 C 1.10993(12) 0.70470(8) 0.45350(7) 0.0178(3) Uani 1 1 d . . . . .
C68 C 0.28791(11) 0.20882(7) 0.10463(7) 0.0143(2) Uani 1 1 d . . . . .
C73 C 0.04575(13) 0.31102(9) 0.19120(9) 0.0275(3) Uani 1 1 d . . . . .
H73A H 0.097682 0.357215 0.195884 0.041 Uiso 1 1 calc GR . . . .
H73B H -0.009805 0.320772 0.215493 0.041 Uiso 1 1 calc GR . . . .
H73C H 0.008446 0.289405 0.139653 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.95616(11) 0.66407(7) 0.02805(7) 0.0152(3) Uani 1 1 d . . . . .
C37 C 1.12208(11) 0.55247(8) 0.41534(8) 0.0175(3) Uani 1 1 d . . . . .
O4 O 1.500000 1.000000 0.500000 0.0759(9) Uani 1 2 d S T P . .
C46 C 0.51243(12) 0.32300(8) 0.46754(8) 0.0177(3) Uani 1 1 d . . . . .
C67 C 0.36017(11) 0.27120(7) 0.15713(7) 0.0148(3) Uani 1 1 d . . . . .
C35 C 1.09647(12) 0.65554(8) 0.49701(8) 0.0211(3) Uani 1 1 d . . . . .
H35 H 1.082366 0.672087 0.541437 0.025 Uiso 1 1 calc R . . . .
C80 C 0.29651(12) 0.16731(8) 0.03913(8) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.85270(11) 0.43336(7) 0.23393(8) 0.0157(3) Uani 1 1 d . . . . .
H20 H 0.890360 0.468940 0.277380 0.019 Uiso 1 1 calc R . . . .
C18 C 0.76335(12) 0.30827(8) 0.17535(9) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.738586 0.258716 0.178117 0.025 Uiso 1 1 calc R . . . .
C16 C 0.78130(11) 0.40103(8) 0.10391(8) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.766996 0.413919 0.057630 0.020 Uiso 1 1 calc R . . . .
C79 C 0.20538(12) 0.11556(8) -0.00418(8) 0.0201(3) Uani 1 1 d . . . . .
H79 H 0.209184 0.088670 -0.048424 0.024 Uiso 1 1 calc R . . . .
C28 C 1.19666(12) 0.52497(8) 0.26324(8) 0.0184(3) Uani 1 1 d . . . . .
H28 H 1.148453 0.480345 0.269264 0.022 Uiso 1 1 calc R . . . .
C31 C 1.17308(12) 0.79699(7) 0.33071(8) 0.0171(3) Uani 1 1 d . . . . .
H31 H 1.115263 0.815952 0.349463 0.020 Uiso 1 1 calc R . . . .
C36 C 1.10275(12) 0.58119(8) 0.47840(8) 0.0206(3) Uani 1 1 d . . . . .
H36 H 1.093166 0.549843 0.511002 0.025 Uiso 1 1 calc R . . . .
C69 C 0.18543(11) 0.19224(7) 0.12459(7) 0.0137(2) Uani 1 1 d . . . . .
C52 C 0.80257(12) 0.12629(8) 0.27780(9) 0.0215(3) Uani 1 1 d . . . . .
C51 C 0.72407(12) 0.15251(8) 0.30680(8) 0.0186(3) Uani 1 1 d . . . . .
H51 H 0.743966 0.171772 0.357517 0.022 Uiso 1 1 calc R . . . .
C33 C 1.28745(13) 0.84126(8) 0.37928(9) 0.0263(3) Uani 1 1 d . . . . .
H33A H 1.299095 0.832650 0.428733 0.039 Uiso 1 1 calc GR . . . .
H33B H 1.291060 0.893757 0.380057 0.039 Uiso 1 1 calc GR . . . .
H33C H 1.345346 0.825697 0.360106 0.039 Uiso 1 1 calc GR . . . .
C62 C 0.04972(12) -0.01913(8) 0.25541(8) 0.0186(3) Uani 1 1 d . . . . .
C74 C 0.47154(11) 0.31541(8) 0.15797(8) 0.0187(3) Uani 1 1 d . . . . .
H74 H 0.514859 0.280319 0.141349 0.022 Uiso 1 1 calc R . . . .
C38 C 1.12812(13) 0.47263(8) 0.39947(9) 0.0237(3) Uani 1 1 d . . . . .
H38A H 1.202954 0.469022 0.397616 0.036 Uiso 1 1 calc GR . . . .
H38B H 1.073673 0.447937 0.352611 0.036 Uiso 1 1 calc GR . . . .
H38C H 1.111672 0.449020 0.437853 0.036 Uiso 1 1 calc GR . . . .
C82 C -0.01596(11) 0.11778(8) 0.09354(8) 0.0204(3) Uani 1 1 d . . . . .
H82A H -0.048036 0.161539 0.096789 0.031 Uiso 1 1 calc GR . . . .
H82B H -0.003594 0.101284 0.139716 0.031 Uiso 1 1 calc GR . . . .
H82C H -0.067227 0.078507 0.054425 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.83500(14) 0.34117(9) 0.31215(9) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.885170 0.306840 0.316703 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.763795 0.317799 0.317053 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.868344 0.385579 0.350377 0.037 Uiso 1 1 calc GR . . . .
C53 C 0.77387(13) 0.09707(8) 0.20422(9) 0.0226(3) Uani 1 1 d . . . . .
H53 H 0.827323 0.079651 0.184337 0.027 Uiso 1 1 calc R . . . .
C71 C 0.10985(11) 0.25729(8) 0.22655(8) 0.0180(3) Uani 1 1 d . . . . .
H71 H 0.056328 0.209542 0.218569 0.022 Uiso 1 1 calc R . . . .
C5 C 0.84223(13) 0.65930(9) -0.02543(8) 0.0213(3) Uani 1 1 d . . . . .
H5A H 0.795969 0.610124 -0.033241 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.851245 0.668531 -0.071770 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.806367 0.696190 -0.005604 0.032 Uiso 1 1 calc GR . . . .
C6 C 1.01627(13) 0.60891(8) -0.00284(8) 0.0207(3) Uani 1 1 d . . . . .
H6A H 1.085906 0.609464 0.033944 0.031 Uiso 1 1 calc GR . . . .
H6B H 1.032580 0.622569 -0.045912 0.031 Uiso 1 1 calc GR . . . .
H6C H 0.968725 0.559464 -0.016293 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.76865(12) 0.80680(8) 0.22314(9) 0.0200(3) Uani 1 1 d . . . . .
H8 H 0.753118 0.803697 0.172277 0.024 Uiso 1 1 calc R . . . .
C49 C 0.41622(14) 0.34988(9) 0.48861(9) 0.0295(4) Uani 1 1 d . . . . .
H49A H 0.371999 0.367899 0.448310 0.044 Uiso 1 1 calc GR . . . .
H49B H 0.446085 0.389787 0.531740 0.044 Uiso 1 1 calc GR . . . .
H49C H 0.369091 0.309123 0.499249 0.044 Uiso 1 1 calc GR . . . .
C70 C 0.19698(11) 0.24368(7) 0.18948(7) 0.0148(3) Uani 1 1 d . . . . .
C42 C 0.64385(13) 0.56775(10) 0.32407(9) 0.0274(3) Uani 1 1 d . . . . .
H42A H 0.569808 0.535307 0.298948 0.033 Uiso 1 1 calc R . . . .
H42B H 0.634212 0.615637 0.347585 0.033 Uiso 1 1 calc R . . . .
C47 C 0.58716(14) 0.38837(8) 0.45384(9) 0.0269(3) Uani 1 1 d . . . . .
H47A H 0.648866 0.372009 0.439923 0.040 Uiso 1 1 calc GR . . . .
H47B H 0.616693 0.426762 0.498227 0.040 Uiso 1 1 calc GR . . . .
H47C H 0.543655 0.408093 0.414618 0.040 Uiso 1 1 calc GR . . . .
C50 C 0.61630(11) 0.15113(7) 0.26286(7) 0.0150(3) Uani 1 1 d . . . . .
C61 C 0.03829(12) -0.04081(8) 0.31869(8) 0.0201(3) Uani 1 1 d . . . . .
H61 H -0.020877 -0.079952 0.315946 0.024 Uiso 1 1 calc R . . . .
C17 C 0.74724(12) 0.32782(8) 0.10828(8) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.75010(14) 0.86271(9) 0.33747(10) 0.0295(4) Uani 1 1 d . . . . .
H10 H 0.725019 0.898703 0.364927 0.035 Uiso 1 1 calc R . . . .
C01L C 0.85873(11) 0.54935(7) 0.09650(7) 0.0153(3) Uani 1 1 d . . . . .
H01A H 0.779223 0.548322 0.073669 0.018 Uiso 1 1 calc R . . . .
H01B H 0.883931 0.515355 0.063579 0.018 Uiso 1 1 calc R . . . .
C39 C 1.10553(14) 0.78350(8) 0.47818(8) 0.0245(3) Uani 1 1 d . . . . .
H39A H 1.179325 0.814950 0.488474 0.037 Uiso 1 1 calc GR . . . .
H39B H 1.082355 0.788422 0.522287 0.037 Uiso 1 1 calc GR . . . .
H39C H 1.052056 0.798472 0.439855 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.69464(15) 0.27017(9) 0.03936(10) 0.0313(4) Uani 1 1 d . . . . .
H22A H 0.679499 0.221695 0.051487 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.745396 0.270253 0.009643 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.624815 0.281072 0.012149 0.047 Uiso 1 1 calc GR . . . .
C32 C 1.15683(14) 0.81052(8) 0.25380(8) 0.0228(3) Uani 1 1 d . . . . .
H32A H 1.211778 0.791424 0.233901 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.166488 0.863442 0.255078 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.081802 0.785361 0.223051 0.034 Uiso 1 1 calc GR . . . .
C63 C 0.13604(11) 0.03822(8) 0.25982(8) 0.0171(3) Uani 1 1 d . . . . .
H63 H 0.143018 0.052679 0.216463 0.021 Uiso 1 1 calc R . . . .
C57 C 0.63592(15) 0.05864(10) 0.07913(9) 0.0303(4) Uani 1 1 d . . . . .
H57A H 0.692953 0.079911 0.058725 0.045 Uiso 1 1 calc GR . . . .
H57B H 0.564097 0.068313 0.053738 0.045 Uiso 1 1 calc GR . . . .
H57C H 0.630476 0.005426 0.073132 0.045 Uiso 1 1 calc GR . . . .
C26 C 1.13941(11) 0.60168(7) 0.36805(7) 0.0144(2) Uani 1 1 d . . . . .
C15 C 0.83619(11) 0.45579(7) 0.16658(7) 0.0138(2) Uani 1 1 d . . . . .
C64 C -0.03153(13) -0.05737(9) 0.18270(9) 0.0250(3) Uani 1 1 d . . . . .
H64A H -0.028515 -0.109505 0.173508 0.038 Uiso 1 1 calc GR . . . .
H64B H -0.012159 -0.034672 0.144584 0.038 Uiso 1 1 calc GR . . . .
H64C H -0.106811 -0.052841 0.182673 0.038 Uiso 1 1 calc GR . . . .
C59 C 0.19977(13) 0.05247(8) 0.38938(8) 0.0209(3) Uani 1 1 d . . . . .
H59 H 0.250381 0.076567 0.435512 0.025 Uiso 1 1 calc R . . . .
C4 C 1.02837(14) 0.74181(8) 0.04362(8) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.991234 0.777596 0.063864 0.035 Uiso 1 1 calc GR . . . .
H4B H 1.039248 0.753110 -0.001649 0.035 Uiso 1 1 calc GR . . . .
H4C H 1.100700 0.744310 0.078564 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.73145(13) 0.85927(8) 0.26386(10) 0.0259(3) Uani 1 1 d . . . . .
C23 C 1.18291(11) 0.66214(7) 0.28338(7) 0.0149(3) Uani 1 1 d . . . . .
H23 H 1.205154 0.671941 0.242497 0.018 Uiso 1 1 calc R . . . .
C60 C 0.11289(12) -0.00540(8) 0.38531(8) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.80536(14) 0.81388(8) 0.37176(9) 0.0247(3) Uani 1 1 d . . . . .
C27 C 1.16876(11) 0.59214(7) 0.30192(7) 0.0147(3) Uani 1 1 d . . . . .
C56 C 0.91764(14) 0.12995(10) 0.32709(10) 0.0330(4) Uani 1 1 d . . . . .
H56A H 0.951680 0.180952 0.352532 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.963396 0.112182 0.298037 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.912502 0.099108 0.362657 0.050 Uiso 1 1 calc GR . . . .
C55 C 0.59021(12) 0.12002(8) 0.18805(8) 0.0177(3) Uani 1 1 d . . . . .
H55 H 0.517936 0.117599 0.156878 0.021 Uiso 1 1 calc R . . . .
C30 C 1.31850(13) 0.52164(9) 0.29749(10) 0.0280(3) Uani 1 1 d . . . . .
H30A H 1.367598 0.563567 0.290077 0.042 Uiso 1 1 calc GR . . . .
H30B H 1.332907 0.475729 0.274568 0.042 Uiso 1 1 calc GR . . . .
H30C H 1.332675 0.523509 0.349662 0.042 Uiso 1 1 calc GR . . . .
C75 C 0.53949(12) 0.35902(9) 0.23376(9) 0.0252(3) Uani 1 1 d . . . . .
H75A H 0.498618 0.394084 0.250884 0.038 Uiso 1 1 calc GR . . . .
H75B H 0.610909 0.385790 0.232028 0.038 Uiso 1 1 calc GR . . . .
H75C H 0.552614 0.325221 0.267080 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.57923(15) 0.29104(9) 0.52782(8) 0.0295(4) Uani 1 1 d . . . . .
H48A H 0.530810 0.249277 0.536020 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.609296 0.328875 0.572614 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.640526 0.274428 0.513568 0.044 Uiso 1 1 calc GR . . . .
C72 C 0.15915(13) 0.28723(9) 0.30826(8) 0.0251(3) Uani 1 1 d . . . . .
H72A H 0.211648 0.334226 0.317168 0.038 Uiso 1 1 calc GR . . . .
H72B H 0.198094 0.252012 0.330713 0.038 Uiso 1 1 calc GR . . . .
H72C H 0.099347 0.294671 0.329347 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.57199(11) 0.21492(8) 0.36473(7) 0.0171(3) Uani 1 1 d . . . . .
H44A H 0.638916 0.254499 0.375277 0.020 Uiso 1 1 calc R . . . .
H44B H 0.589825 0.179483 0.396368 0.020 Uiso 1 1 calc R . . . .
C81 C 0.39985(13) 0.18041(9) 0.01550(8) 0.0248(3) Uani 1 1 d . . . . .
H81A H 0.413413 0.230272 0.006266 0.037 Uiso 1 1 calc GR . . . .
H81B H 0.389736 0.144570 -0.029029 0.037 Uiso 1 1 calc GR . . . .
H81C H 0.463542 0.174890 0.053907 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.85325(12) 0.70344(7) 0.14311(7) 0.0161(3) Uani 1 1 d . . . . .
H1A H 0.873647 0.753224 0.133688 0.019 Uiso 1 1 calc R . . . .
H1B H 0.774170 0.682228 0.115718 0.019 Uiso 1 1 calc R . . . .
C43 C 0.71142(11) 0.57760(8) 0.27200(8) 0.0195(3) Uani 1 1 d . . . . .
H43A H 0.691607 0.533273 0.232735 0.023 Uiso 1 1 calc R . . . .
H43B H 0.698796 0.620625 0.249992 0.023 Uiso 1 1 calc R . . . .
C58 C 0.21386(11) 0.07573(7) 0.32692(8) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.82883(11) 0.75841(7) 0.25631(8) 0.0163(3) Uani 1 1 d . . . . .
C29 C 1.17468(15) 0.52209(9) 0.18201(9) 0.0273(3) Uani 1 1 d . . . . .
H29A H 1.096770 0.523559 0.160039 0.041 Uiso 1 1 calc GR . . . .
H29B H 1.190048 0.476488 0.159198 0.041 Uiso 1 1 calc GR . . . .
H29C H 1.223107 0.564382 0.174642 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.84471(13) 0.76335(8) 0.33154(8) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.883755 0.730836 0.355301 0.024 Uiso 1 1 calc R . . . .
C65 C 0.10318(15) -0.02943(9) 0.45403(9) 0.0287(4) Uani 1 1 d . . . . .
H65A H 0.031136 -0.063004 0.443817 0.043 Uiso 1 1 calc GR . . . .
H65B H 0.109034 0.013773 0.490981 0.043 Uiso 1 1 calc GR . . . .
H65C H 0.163064 -0.054665 0.471895 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.83087(13) 0.57406(9) 0.38834(8) 0.0223(3) Uani 1 1 d . . . . .
H40A H 0.850210 0.620383 0.425082 0.027 Uiso 1 1 calc R . . . .
H40B H 0.886009 0.543902 0.403771 0.027 Uiso 1 1 calc R . . . .
C14 C 0.82008(17) 0.81469(10) 0.45133(10) 0.0359(4) Uani 1 1 d . . . . .
H14A H 0.878404 0.857062 0.480953 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.841342 0.769246 0.462921 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.750039 0.818277 0.461686 0.054 Uiso 1 1 calc GR . . . .
O3 O 0.47639(19) 0.64706(12) 0.18647(11) 0.0851(7) Uani 1 1 d . . . . .
C41 C 0.71435(13) 0.53236(9) 0.37891(9) 0.0268(3) Uani 1 1 d . . . . .
H41A H 0.695958 0.539202 0.425256 0.032 Uiso 1 1 calc R . . . .
H41B H 0.705021 0.479162 0.359836 0.032 Uiso 1 1 calc R . . . .
C86 C 0.38461(13) -0.00359(8) 0.22622(8) 0.0223(3) Uani 1 1 d . . . . .
H86A H 0.348834 -0.009713 0.264666 0.027 Uiso 1 1 calc R . . . .
H86B H 0.464930 0.017680 0.249342 0.027 Uiso 1 1 calc R . . . .
C83 C 0.26933(15) -0.00113(8) 0.10838(8) 0.0282(3) Uani 1 1 d . . . . .
H83A H 0.309651 0.006803 0.072498 0.034 Uiso 1 1 calc R . . . .
H83B H 0.195536 0.011142 0.091449 0.034 Uiso 1 1 calc R . . . .
C76 C 0.45530(14) 0.36853(10) 0.10584(11) 0.0336(4) Uani 1 1 d . . . . .
H76A H 0.410499 0.341039 0.057162 0.050 Uiso 1 1 calc GR . . . .
H76B H 0.527928 0.393152 0.104038 0.050 Uiso 1 1 calc GR . . . .
H76C H 0.417080 0.405374 0.122990 0.050 Uiso 1 1 calc GR . . . .
C85 C 0.36663(15) -0.07636(9) 0.17497(10) 0.0316(4) Uani 1 1 d . . . . .
H85A H 0.361383 -0.117781 0.200422 0.038 Uiso 1 1 calc R . . . .
H85B H 0.427513 -0.077150 0.152657 0.038 Uiso 1 1 calc R . . . .
C13 C 0.67023(16) 0.91165(10) 0.22668(12) 0.0392(4) Uani 1 1 d . . . . .
H13A H 0.722508 0.958056 0.232639 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.611830 0.921070 0.248445 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.636630 0.889827 0.174840 0.059 Uiso 1 1 calc GR . . . .
C45 C 0.36610(12) 0.17537(8) 0.39874(8) 0.0207(3) Uani 1 1 d . . . . .
H45A H 0.412400 0.145540 0.425957 0.025 Uiso 1 1 calc R . . . .
H45B H 0.318645 0.192866 0.427342 0.025 Uiso 1 1 calc R . . . .
C84 C 0.25716(16) -0.07993(9) 0.11843(10) 0.0328(4) Uani 1 1 d . . . . .
H84A H 0.248450 -0.114460 0.072646 0.039 Uiso 1 1 calc R . . . .
H84B H 0.193170 -0.094668 0.136432 0.039 Uiso 1 1 calc R . . . .
C88 C 0.4920(2) 0.73373(14) 0.2883(2) 0.0755(9) Uani 1 1 d . . . . .
H88A H 0.441474 0.698898 0.303502 0.113 Uiso 1 1 calc GR . . . .
H88B H 0.485042 0.783960 0.305197 0.113 Uiso 1 1 calc GR . . . .
H88C H 0.568724 0.729083 0.309352 0.113 Uiso 1 1 calc GR . . . .
C87 C 0.4636(2) 0.71768(17) 0.2091(2) 0.0756(9) Uani 1 1 d . . . . .
H87A H 0.385770 0.721437 0.187399 0.091 Uiso 1 1 calc R . . . .
H87B H 0.512862 0.753573 0.193234 0.091 Uiso 1 1 calc R . . . .
C91 C 1.4881(3) 0.97655(19) 0.5538(2) 0.0332(8) Uani 0.5 1 d . . . A 2
H91A H 1.562746 0.979851 0.587568 0.040 Uiso 0.5 1 calc R . . A 2
H91B H 1.451120 0.923810 0.537817 0.040 Uiso 0.5 1 calc R . . A 2
C91A C 1.4340(3) 1.01742(19) 0.5413(2) 0.0332(8) Uani 0.5 1 d . . . A 1
H91C H 1.362940 1.021744 0.507936 0.040 Uiso 0.5 1 calc R . . A 1
H91D H 1.469723 1.066969 0.571910 0.040 Uiso 0.5 1 calc R . . A 1
C89 C 0.4636(6) 0.6398(2) 0.1105(3) 0.098(3) Uani 0.763(10) 1 d . . . B 1
H89A H 0.518437 0.678735 0.102452 0.118 Uiso 0.763(10) 1 calc R . . B 1
H89B H 0.388058 0.644484 0.084247 0.118 Uiso 0.763(10) 1 calc R . . B 1
C90 C 0.4816(10) 0.5669(4) 0.0838(4) 0.156(5) Uani 0.763(10) 1 d . . . B 1
H90A H 0.460025 0.556649 0.030576 0.234 Uiso 0.763(10) 1 calc GR . . B 1
H90B H 0.436496 0.529395 0.099770 0.234 Uiso 0.763(10) 1 calc GR . . B 1
H90C H 0.560387 0.565985 0.103164 0.234 Uiso 0.763(10) 1 calc GR . . B 1
C92A C 1.4057(4) 0.9679(3) 0.5910(2) 0.0465(11) Uani 0.5 1 d . . . A 1
H92A H 1.357485 0.921253 0.561620 0.070 Uiso 0.5 1 calc GR . . A 1
H92B H 1.367164 0.992022 0.621748 0.070 Uiso 0.5 1 calc GR . . A 1
H92C H 1.474290 0.958449 0.621598 0.070 Uiso 0.5 1 calc GR . . A 1
C92 C 1.4228(4) 1.0147(3) 0.5952(2) 0.0440(10) Uani 0.5 1 d . . . A 2
H92D H 1.352507 1.018104 0.561479 0.066 Uiso 0.5 1 calc GR . . A 2
H92E H 1.465824 1.064215 0.620221 0.066 Uiso 0.5 1 calc GR . . A 2
H92F H 1.407386 0.986634 0.631043 0.066 Uiso 0.5 1 calc GR . . A 2
C89A C 0.4219(9) 0.5905(7) 0.1143(6) 0.049(4) Uani 0.237(10) 1 d . . . B 2
H89C H 0.398706 0.540564 0.122607 0.059 Uiso 0.237(10) 1 calc R . . B 2
H89D H 0.357016 0.604761 0.083317 0.059 Uiso 0.237(10) 1 calc R . . B 2
C90A C 0.5167(14) 0.5950(13) 0.0816(9) 0.082(9) Uani 0.237(10) 1 d . . . B 2
H90D H 0.490079 0.566172 0.031717 0.123 Uiso 0.237(10) 1 calc GR . . B 2
H90E H 0.576120 0.575279 0.110595 0.123 Uiso 0.237(10) 1 calc GR . . B 2
H90F H 0.545524 0.646431 0.081385 0.123 Uiso 0.237(10) 1 calc GR . . B 2
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 P1 129.83(3) . . ?
O1 Y1 C25 96.59(4) . . ?
O1 Y1 C24 123.69(4) . . ?
O1 Y1 C26 96.83(4) . . ?
O1 Y1 C23 145.25(4) . . ?
O1 Y1 C27 123.84(4) . . ?
N1 Y1 P1 60.45(3) . . ?
N1 Y1 O1 88.14(4) . . ?
N1 Y1 N2 96.49(4) . . ?
N1 Y1 C25 113.55(4) . . ?
N1 Y1 C24 97.16(4) . . ?
N1 Y1 C26 144.75(4) . . ?
N1 Y1 C23 112.63(4) . . ?
N1 Y1 C27 143.28(4) . . ?
N2 Y1 P1 60.02(3) . . ?
N2 Y1 O1 89.24(4) . . ?
N2 Y1 C25 149.50(4) . . ?
N2 Y1 C24 144.60(4) . . ?
N2 Y1 C26 118.37(4) . . ?
N2 Y1 C23 114.25(4) . . ?
N2 Y1 C27 101.02(4) . . ?
C25 Y1 P1 130.52(3) . . ?
C25 Y1 C26 31.27(4) . . ?
C24 Y1 P1 99.80(3) . . ?
C24 Y1 C25 30.94(4) . . ?
C24 Y1 C26 51.48(4) . . ?
C24 Y1 C27 51.76(4) . . ?
C26 Y1 P1 131.83(3) . . ?
C23 Y1 P1 84.88(3) . . ?
C23 Y1 C25 50.20(4) . . ?
C23 Y1 C24 30.71(4) . . ?
C23 Y1 C26 50.09(4) . . ?
C23 Y1 C27 30.67(4) . . ?
C27 Y1 P1 101.71(3) . . ?
C27 Y1 C25 51.35(4) . . ?
C27 Y1 C26 30.67(4) . . ?
O2 Y2 P2 134.53(3) . . ?
O2 Y2 C66 142.68(4) . . ?
O2 Y2 C68 93.76(4) . . ?
O2 Y2 C67 120.58(4) . . ?
O2 Y2 C69 94.95(4) . . ?
O2 Y2 C70 122.28(4) . . ?
N3 Y2 P2 60.48(3) . . ?
N3 Y2 O2 91.67(4) . . ?
N3 Y2 C66 112.36(4) . . ?
N3 Y2 C68 118.08(4) . . ?
N3 Y2 C67 99.64(4) . . ?
N3 Y2 C69 148.72(4) . . ?
N3 Y2 C70 142.78(4) . . ?
N4 Y2 P2 60.08(3) . . ?
N4 Y2 O2 91.02(4) . . ?
N4 Y2 N3 95.43(4) . . ?
N4 Y2 C66 113.42(4) . . ?
N4 Y2 C68 145.93(4) . . ?
N4 Y2 C67 144.19(4) . . ?
N4 Y2 C69 114.94(4) . . ?
N4 Y2 C70 98.44(4) . . ?
C66 Y2 P2 82.79(3) . . ?
C66 Y2 C68 50.18(4) . . ?
C66 Y2 C67 30.83(4) . . ?
C66 Y2 C69 49.89(4) . . ?
C66 Y2 C70 30.82(4) . . ?
C68 Y2 P2 130.28(3) . . ?
C68 Y2 C69 31.04(4) . . ?
C67 Y2 P2 100.28(3) . . ?
C67 Y2 C68 30.81(4) . . ?
C67 Y2 C69 51.17(4) . . ?
C67 Y2 C70 51.88(4) . . ?
C69 Y2 P2 127.98(3) . . ?
C70 Y2 P2 97.74(3) . . ?
C70 Y2 C68 51.29(4) . . ?
C70 Y2 C69 30.50(4) . . ?
C3 P1 Y1 169.92(5) . . ?
C01L P1 Y1 79.86(4) . . ?
C01L P1 C3 107.18(6) . . ?
C01L P1 C1 104.22(6) . . ?
C1 P1 Y1 79.16(4) . . ?
C1 P1 C3 105.44(6) . . ?
C46 P2 Y2 170.36(5) . . ?
C44 P2 Y2 79.23(4) . . ?
C44 P2 C46 106.23(6) . . ?
C45 P2 Y2 79.52(5) . . ?
C45 P2 C46 106.46(6) . . ?
C45 P2 C44 102.85(7) . . ?
C43 O1 Y1 116.93(8) . . ?
C40 O1 Y1 133.68(8) . . ?
C40 O1 C43 109.36(10) . . ?
C86 O2 Y2 117.25(8) . . ?
C83 O2 Y2 133.31(8) . . ?
C83 O2 C86 109.18(11) . . ?
C1 N1 Y1 113.28(8) . . ?
C7 N1 Y1 130.41(9) . . ?
C7 N1 C1 116.30(11) . . ?
C50 N3 Y2 131.21(9) . . ?
C50 N3 C44 115.61(11) . . ?
C44 N3 Y2 112.95(8) . . ?
C01L N2 Y1 114.25(8) . . ?
C15 N2 Y1 129.42(9) . . ?
C15 N2 C01L 116.33(11) . . ?
C20 C19 C18 119.41(13) . . ?
C20 C19 C21 120.08(13) . . ?
C18 C19 C21 120.50(13) . . ?
C58 N4 Y2 130.20(9) . . ?
C58 N4 C45 115.54(11) . . ?
C45 N4 Y2 114.22(8) . . ?
C78 C77 C69 117.56(12) . . ?
C78 C77 C82 119.45(12) . . ?
C69 C77 C82 122.94(12) . . ?
C53 C54 C57 120.01(14) . . ?
C55 C54 C53 119.30(14) . . ?
C55 C54 C57 120.69(14) . . ?
C24 C25 Y1 73.29(7) . . ?
C24 C25 C26 107.97(11) . . ?
C34 C25 Y1 120.28(9) . . ?
C34 C25 C24 132.27(13) . . ?
C34 C25 C26 119.67(12) . . ?
C26 C25 Y1 75.07(7) . . ?
C25 C24 Y1 75.77(7) . . ?
C25 C24 C31 128.86(12) . . ?
C31 C24 Y1 119.80(9) . . ?
C23 C24 Y1 74.20(7) . . ?
C23 C24 C25 106.19(11) . . ?
C23 C24 C31 124.70(12) . . ?
C77 C78 C79 122.50(13) . . ?
C67 C66 Y2 75.43(8) . . ?
C67 C66 C70 111.70(12) . . ?
C70 C66 Y2 76.16(8) . . ?
C25 C34 C39 122.85(13) . . ?
C35 C34 C25 117.67(13) . . ?
C35 C34 C39 119.40(13) . . ?
C67 C68 Y2 72.31(7) . . ?
C67 C68 C80 132.64(12) . . ?
C67 C68 C69 107.64(11) . . ?
C80 C68 Y2 121.58(9) . . ?
C80 C68 C69 119.57(12) . . ?
C69 C68 Y2 75.33(7) . . ?
C5 C3 P1 111.22(10) . . ?
C5 C3 C6 110.67(12) . . ?
C5 C3 C4 110.34(12) . . ?
C6 C3 P1 108.14(9) . . ?
C6 C3 C4 108.62(12) . . ?
C4 C3 P1 107.75(9) . . ?
C36 C37 C38 119.60(13) . . ?
C36 C37 C26 117.41(13) . . ?
C26 C37 C38 122.96(13) . . ?
C91 O4 C91A 51.2(2) 2_876 2_876 ?
C91 O4 C91A 128.8(2) . 2_876 ?
C91A O4 C91A 180.0(3) . 2_876 ?
C49 C46 P2 108.65(10) . . ?
C49 C46 C47 108.43(13) . . ?
C47 C46 P2 107.39(10) . . ?
C48 C46 P2 111.52(10) . . ?
C48 C46 C49 110.59(13) . . ?
C48 C46 C47 110.14(13) . . ?
C66 C67 Y2 73.75(8) . . ?
C66 C67 C68 106.41(11) . . ?
C66 C67 C74 123.86(12) . . ?
C68 C67 Y2 76.88(7) . . ?
C68 C67 C74 129.31(12) . . ?
C74 C67 Y2 120.55(9) . . ?
C34 C35 C36 122.59(14) . . ?
C68 C80 C81 122.66(13) . . ?
C79 C80 C68 117.89(13) . . ?
C79 C80 C81 119.41(13) . . ?
C19 C20 C15 122.48(13) . . ?
C17 C18 C19 119.83(13) . . ?
C17 C16 C15 121.28(13) . . ?
C80 C79 C78 122.42(13) . . ?
C27 C28 C30 110.85(12) . . ?
C27 C28 C29 112.72(12) . . ?
C29 C28 C30 109.44(13) . . ?
C24 C31 C33 111.33(12) . . ?
C24 C31 C32 112.52(11) . . ?
C32 C31 C33 108.74(12) . . ?
C37 C36 C35 122.71(13) . . ?
C77 C69 Y2 123.91(9) . . ?
C77 C69 C68 119.98(12) . . ?
C68 C69 Y2 73.63(7) . . ?
C70 C69 Y2 72.31(7) . . ?
C70 C69 C77 131.82(12) . . ?
C70 C69 C68 107.98(11) . . ?
C51 C52 C56 119.75(14) . . ?
C53 C52 C51 119.55(14) . . ?
C53 C52 C56 120.70(14) . . ?
C52 C51 C50 121.78(14) . . ?
C61 C62 C64 120.29(13) . . ?
C63 C62 C61 119.68(13) . . ?
C63 C62 C64 120.03(14) . . ?
C67 C74 C75 112.16(12) . . ?
C67 C74 C76 110.94(12) . . ?
C75 C74 C76 108.95(13) . . ?
C52 C53 C54 120.65(13) . . ?
C70 C71 C73 109.03(12) . . ?
C70 C71 C72 112.98(12) . . ?
C72 C71 C73 109.86(12) . . ?
C9 C8 C7 121.06(15) . . ?
C66 C70 Y2 73.02(8) . . ?
C66 C70 C69 106.20(12) . . ?
C66 C70 C71 123.70(12) . . ?
C69 C70 Y2 77.19(7) . . ?
C69 C70 C71 129.02(12) . . ?
C71 C70 Y2 124.26(9) . . ?
C43 C42 C41 102.68(12) . . ?
N3 C50 C51 124.48(13) . . ?
N3 C50 C55 118.81(12) . . ?
C51 C50 C55 116.70(12) . . ?
C60 C61 C62 120.07(13) . . ?
C18 C17 C16 120.34(13) . . ?
C18 C17 C22 120.27(14) . . ?
C16 C17 C22 119.38(14) . . ?
C9 C10 C11 120.60(14) . . ?
N2 C01L P1 104.96(9) . . ?
C62 C63 C58 121.86(13) . . ?
C25 C26 Y1 73.66(7) . . ?
C37 C26 Y1 120.95(9) . . ?
C37 C26 C25 119.92(12) . . ?
C27 C26 Y1 73.37(7) . . ?
C27 C26 C25 107.68(11) . . ?
C27 C26 C37 132.33(13) . . ?
N2 C15 C20 118.14(12) . . ?
N2 C15 C16 125.25(12) . . ?
C16 C15 C20 116.61(12) . . ?
C60 C59 C58 121.54(13) . . ?
C8 C9 C13 119.45(16) . . ?
C10 C9 C8 120.08(15) . . ?
C10 C9 C13 120.46(15) . . ?
C24 C23 Y1 75.09(8) . . ?
C24 C23 C27 111.71(12) . . ?
C27 C23 Y1 75.78(8) . . ?
C61 C60 C59 119.96(14) . . ?
C61 C60 C65 120.66(13) . . ?
C59 C60 C65 119.37(14) . . ?
C10 C11 C14 120.69(14) . . ?
C12 C11 C10 119.04(15) . . ?
C12 C11 C14 120.26(15) . . ?
C28 C27 Y1 122.40(9) . . ?
C26 C27 Y1 75.96(8) . . ?
C26 C27 C28 128.57(12) . . ?
C23 C27 Y1 73.54(8) . . ?
C23 C27 C28 124.49(12) . . ?
C23 C27 C26 106.40(12) . . ?
C54 C55 C50 121.98(13) . . ?
N3 C44 P2 106.21(9) . . ?
N1 C1 P1 105.72(9) . . ?
O1 C43 C42 104.71(12) . . ?
N4 C58 C63 118.51(12) . . ?
N4 C58 C59 124.61(13) . . ?
C59 C58 C63 116.89(12) . . ?
N1 C7 C8 124.97(13) . . ?
N1 C7 C12 118.22(13) . . ?
C8 C7 C12 116.81(13) . . ?
C11 C12 C7 122.33(14) . . ?
O1 C40 C41 104.93(12) . . ?
C87 O3 C89 105.0(3) . . ?
C87 O3 C89A 131.8(5) . . ?
C40 C41 C42 102.06(12) . . ?
O2 C86 C85 104.66(12) . . ?
O2 C83 C84 105.16(12) . . ?
C86 C85 C84 103.03(13) . . ?
N4 C45 P2 105.15(9) . . ?
C83 C84 C85 101.60(14) . . ?
O3 C87 C88 108.6(2) . . ?
O4 C91 C92 116.4(3) . . ?
O4 C91A C92A 120.2(3) . . ?
O3 C89 C90 107.7(4) . . ?
C90A C89A O3 100.9(10) . . ?
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 P1 2.9004(5) . ?
Y1 O1 2.3333(10) . ?
Y1 N1 2.2555(12) . ?
Y1 N2 2.2566(11) . ?
Y1 C25 2.7063(13) . ?
Y1 C24 2.6740(13) . ?
Y1 C26 2.7250(13) . ?
Y1 C23 2.6627(13) . ?
Y1 C27 2.6914(13) . ?
Y2 P2 2.9078(5) . ?
Y2 O2 2.3329(10) . ?
Y2 N3 2.2662(12) . ?
Y2 N4 2.2490(12) . ?
Y2 C66 2.6440(13) . ?
Y2 C68 2.7247(13) . ?
Y2 C67 2.6655(13) . ?
Y2 C69 2.7472(13) . ?
Y2 C70 2.6842(13) . ?
P1 C3 1.8579(14) . ?
P1 C01L 1.8504(14) . ?
P1 C1 1.8552(14) . ?
P2 C46 1.8637(14) . ?
P2 C44 1.8525(14) . ?
P2 C45 1.8491(14) . ?
O1 C43 1.4765(17) . ?
O1 C40 1.4542(16) . ?
O2 C86 1.4738(17) . ?
O2 C83 1.4574(18) . ?
N1 C1 1.4618(17) . ?
N1 C7 1.3816(17) . ?
N3 C50 1.3851(17) . ?
N3 C44 1.4657(17) . ?
N2 C01L 1.4633(17) . ?
N2 C15 1.3827(17) . ?
C19 C20 1.3828(19) . ?
C19 C18 1.397(2) . ?
C19 C21 1.507(2) . ?
N4 C58 1.3825(17) . ?
N4 C45 1.4672(17) . ?
C77 C78 1.371(2) . ?
C77 C69 1.4343(18) . ?
C77 C82 1.5083(19) . ?
C54 C53 1.397(2) . ?
C54 C57 1.508(2) . ?
C54 C55 1.389(2) . ?
C25 C24 1.4355(19) . ?
C25 C34 1.4346(19) . ?
C25 C26 1.4638(18) . ?
C24 C31 1.5242(18) . ?
C24 C23 1.4132(19) . ?
C78 C79 1.419(2) . ?
C66 C67 1.4113(19) . ?
C66 C70 1.4162(18) . ?
C34 C35 1.370(2) . ?
C34 C39 1.504(2) . ?
C68 C67 1.4330(19) . ?
C68 C80 1.4348(19) . ?
C68 C69 1.4643(18) . ?
C73 C71 1.535(2) . ?
C3 C5 1.5275(19) . ?
C3 C6 1.5339(19) . ?
C3 C4 1.5363(19) . ?
C37 C36 1.369(2) . ?
C37 C38 1.508(2) . ?
C37 C26 1.4375(19) . ?
O4 C91 1.237(4) . ?
O4 C91 1.237(4) 2_876 ?
O4 C91A 1.359(4) . ?
O4 C91A 1.359(4) 2_876 ?
C46 C49 1.533(2) . ?
C46 C47 1.534(2) . ?
C46 C48 1.524(2) . ?
C67 C74 1.5221(18) . ?
C35 C36 1.413(2) . ?
C80 C79 1.368(2) . ?
C80 C81 1.508(2) . ?
C20 C15 1.4156(19) . ?
C18 C17 1.386(2) . ?
C16 C17 1.3995(19) . ?
C16 C15 1.4039(19) . ?
C28 C27 1.5164(19) . ?
C28 C30 1.537(2) . ?
C28 C29 1.526(2) . ?
C31 C33 1.532(2) . ?
C31 C32 1.527(2) . ?
C69 C70 1.4297(19) . ?
C52 C51 1.398(2) . ?
C52 C53 1.383(2) . ?
C52 C56 1.511(2) . ?
C51 C50 1.4081(19) . ?
C62 C61 1.396(2) . ?
C62 C63 1.3868(19) . ?
C62 C64 1.505(2) . ?
C74 C75 1.525(2) . ?
C74 C76 1.532(2) . ?
C71 C70 1.5169(18) . ?
C71 C72 1.527(2) . ?
C8 C9 1.397(2) . ?
C8 C7 1.409(2) . ?
C42 C43 1.514(2) . ?
C42 C41 1.517(2) . ?
C50 C55 1.4150(19) . ?
C61 C60 1.381(2) . ?
C17 C22 1.507(2) . ?
C10 C9 1.382(3) . ?
C10 C11 1.393(2) . ?
C63 C58 1.4120(19) . ?
C26 C27 1.4328(19) . ?
C59 C60 1.3994(19) . ?
C59 C58 1.403(2) . ?
C9 C13 1.510(2) . ?
C23 C27 1.4164(18) . ?
C60 C65 1.510(2) . ?
C11 C12 1.384(2) . ?
C11 C14 1.512(2) . ?
C7 C12 1.415(2) . ?
C40 C41 1.515(2) . ?
O3 C87 1.387(4) . ?
O3 C89 1.432(5) . ?
O3 C89A 1.543(12) . ?
C86 C85 1.513(2) . ?
C83 C84 1.516(2) . ?
C85 C84 1.517(2) . ?
C88 C87 1.462(4) . ?
C91 C92 1.499(6) . ?
C91A C92A 1.515(6) . ?
C89 C90 1.470(10) . ?
C89A C90A 1.511(17) . ?
