#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:07:05 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126956.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_7126956
loop_
_publ_author_name
'Wan, Kang'
'Gao, Shi-Chang'
'Fang, Xu'
'Xu, Meng-Yu'
'Yang, Yong'
'Xue, Min'
_publ_section_title
;
 Oxacalix[4]arene-bridged pillar[5]arene dimers: syntheses, planar
 chirality and construction of chiral rotaxanes.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10155
_journal_page_last               10158
_journal_paper_doi               10.1039/d0cc04375c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C H Cl3, C130 H156 N4 O28, 2(C24 H26 N4 O12)'
_chemical_formula_sum            'C179 H209 Cl3 N12 O52'
_chemical_formula_weight         3466.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.290(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5752(15)
_cell_length_b                   33.8217(17)
_cell_length_c                   22.6177(14)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.46
_cell_volume                     17685.3(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            152230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9345.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             7336
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2231
_refine_ls_number_reflns         36072
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0756
_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)+(0.1142P)²+15.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23062
_reflns_number_total             36072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04375c2.cif
_cod_data_source_block           190419_wk_r2_0ma
_cod_depositor_comments
'Adding full bibliography for 7126956--7126957.cif.'
_cod_database_code               7126956
_shelx_shelxl_version_number     2016/6
_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   0.982
_shelx_estimated_absorpt_t_min   0.936
_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. Rigid bond restraints
 O21, C85
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26, C114, C115, C116
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O21 \\sim C85: within 3.8A with sigma of 0.002 and sigma for terminal atoms of
0.004
O26 \\sim C114 \\sim C115 \\sim C116: within 3.8A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C32 \\sim C33: within 3.8A with sigma of 0.002 and sigma for terminal atoms of
0.004
C164 \\sim C165: within 3.8A with sigma of 0.002 and sigma for terminal atoms
of 0.004
4.a Ternary CH refined with riding coordinates:
 C179(H179)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B), C47(H47A,H47B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C58(H58A,H58B), C78(H78A,H78B), C85(H85A,H85B), C86(H86A,H86B),
  C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C98(H98A,H98B), C99(H99A,
 H99B), C101(H10D,H10E), C102(H10F,H10G), C104(H10K,H10L), C111(H11A,H11B),
 C112(H11C,H11D), C114(H11H,H11I), C115(H11J,H11K), C117(H11O,H11P), C124(H12A,
 H12B), C125(H12C,H12D), C127(H12H,H12I), C128(H12J,H12K), C130(H13A,H13B),
 C138(H13C,H13D), C139(H13E,H13F), C140(H14A,H14B), C141(H14C,H14D), C142(H14E,
 H14F), C143(H14G,H14H), C144(H14I,H14J), C145(H14K,H14L), C146(H14M,H14N),
 C147(H14O,H14P), C162(H16C,H16D), C163(H16E,H16F), C164(H16G,H16H), C165(H16I,
 H16J), C166(H16K,H16L), C167(H16M,H16N), C168(H16O,H16P), C169(H16Q,H16R),
 C170(H17D,H17E), C171(H17F,H17G)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C23(H23), C26(H26), C36(H36), C39(H39),
 C49(H49), C52(H52), C62(H62), C65(H65), C67(H67), C70(H70), C74(H74), C77(H77),
  C80(H80), C83(H83), C93(H93), C96(H96), C106(H106), C109(H109), C119(H119),
 C122(H122), C131(H131), C133(H133), C135(H135), C150(H150), C152(H152),
 C154(H154), C155(H155), C157(H157), C159(H159), C178(H178), C176(H176),
 C174(H174)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C59(H59A,
 H59B,H59C), C87(H87A,H87B,H87C), C90(H90A,H90B,H90C), C100(H10A,H10B,H10C),
 C103(H10H,H10I,H10J), C113(H11E,H11F,H11G), C116(H11L,H11M,H11N), C126(H12E,
 H12F,H12G), C129(H12L,H12M,H12N)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl1 Cl 0.15628(9) 0.89930(5) 0.51296(8) 0.1137(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28010(8) 0.88862(5) 0.52716(7) 0.1090(6) Uani 1 1 d . . . . .
Cl3 Cl 0.20462(6) 0.87135(3) 0.41345(5) 0.0743(3) Uani 1 1 d . . . . .
C179 C 0.2152(2) 0.90147(14) 0.4778(2) 0.0720(13) Uani 1 1 d . . . . .
H179 H 0.219043 0.929372 0.464449 0.086 Uiso 1 1 calc R . . . .
O1 O 0.40626(8) 0.67395(6) 0.49178(9) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.26926(8) 0.67105(6) 0.66479(9) 0.0283(4) Uani 1 1 d . . . . .
O3 O 0.55085(9) 0.55389(7) 0.52532(11) 0.0402(5) Uani 1 1 d . . . . .
O4 O 0.33983(9) 0.54706(6) 0.59852(11) 0.0373(5) Uani 1 1 d . . . . .
O5 O 0.68854(10) 0.59900(7) 0.72069(11) 0.0434(6) Uani 1 1 d . . . . .
O6 O 0.51308(10) 0.49226(7) 0.73334(12) 0.0463(6) Uani 1 1 d . . . . .
O7 O 0.62070(10) 0.73268(6) 0.77858(11) 0.0411(5) Uani 1 1 d . . . . .
O8 O 0.56146(10) 0.59727(6) 0.88962(11) 0.0418(5) Uani 1 1 d . . . . .
O9 O 0.43165(10) 0.77855(7) 0.63715(11) 0.0446(6) Uani 1 1 d . . . . .
O10 O 0.42403(9) 0.71300(7) 0.85957(10) 0.0376(5) Uani 1 1 d . . . . .
O11 O 0.23670(8) 0.68085(6) 0.33464(9) 0.0279(4) Uani 1 1 d . . . . .
O12 O 0.10020(8) 0.67400(6) 0.50757(8) 0.0261(4) Uani 1 1 d . . . . .
O13 O 0.50284(10) 0.68763(10) 0.45383(11) 0.0581(8) Uani 1 1 d . . . . .
O14 O 0.50400(10) 0.66462(8) 0.36583(12) 0.0510(6) Uani 1 1 d . . . . .
O15 O 0.33159(11) 0.66248(7) 0.21369(10) 0.0445(6) Uani 1 1 d . . . . .
O16 O 0.26211(10) 0.70068(8) 0.22901(10) 0.0483(6) Uani 1 1 d . . . . .
O17 O 0.24597(10) 0.69030(9) 0.77262(11) 0.0562(7) Uani 1 1 d . . . . .
O18 O 0.16674(11) 0.66255(7) 0.78487(10) 0.0431(6) Uani 1 1 d . . . . .
O19 O -0.00082(9) 0.67972(7) 0.62859(11) 0.0411(5) Uani 1 1 d . . . . .
O20 O 0.01073(10) 0.70677(8) 0.54490(10) 0.0451(6) Uani 1 1 d . . . . .
O21 O 0.08436(10) 0.70921(8) 0.13653(11) 0.0467(6) Uani 1 1 d . U . . .
O22 O 0.05369(9) 0.77010(7) 0.35479(10) 0.0387(5) Uani 1 1 d . . . . .
O23 O -0.05112(14) 0.58893(8) 0.07344(12) 0.0599(7) Uani 1 1 d . . . . .
O24 O -0.11273(9) 0.70905(7) 0.21348(11) 0.0413(5) Uani 1 1 d . . . . .
O25 O 0.03303(10) 0.49145(8) 0.23975(11) 0.0469(6) Uani 1 1 d . . . . .
O26 O -0.17399(12) 0.56713(9) 0.24820(14) 0.0636(7) Uani 1 1 d . U . . .
O27 O 0.19400(8) 0.54959(6) 0.40309(10) 0.0342(5) Uani 1 1 d . . . . .
O28 O -0.03103(8) 0.53869(7) 0.43844(10) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.19800(11) 0.67654(7) 0.75326(11) 0.0308(5) Uani 1 1 d . . . . .
N2 N 0.02911(11) 0.69012(7) 0.59268(12) 0.0309(6) Uani 1 1 d . . . . .
N3 N 0.47855(11) 0.67655(8) 0.40447(13) 0.0350(6) Uani 1 1 d . . . . .
N4 N 0.30640(11) 0.68144(8) 0.24682(12) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.32815(12) 0.74336(8) 0.64874(13) 0.0290(6) Uani 1 1 d . . . . .
H1A H 0.291977 0.742843 0.664774 0.035 Uiso 1 1 calc R . . . .
H1B H 0.327430 0.767170 0.623136 0.035 Uiso 1 1 calc R . . . .
C2 C 0.33166(11) 0.70684(8) 0.61147(12) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.36573(11) 0.70611(8) 0.56731(13) 0.0261(6) Uani 1 1 d . . . . .
H3 H 0.386058 0.729235 0.559758 0.031 Uiso 1 1 calc R . . . .
C4 C 0.37016(11) 0.67204(8) 0.53444(12) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.34238(11) 0.63678(8) 0.54365(13) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.30877(12) 0.63746(8) 0.58785(13) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.289025 0.614200 0.595921 0.032 Uiso 1 1 calc R . . . .
C7 C 0.30373(11) 0.67177(8) 0.62034(12) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.34751(12) 0.59975(8) 0.50715(13) 0.0279(6) Uani 1 1 d . . . . .
H8A H 0.352047 0.607497 0.466121 0.033 Uiso 1 1 calc R . . . .
H8B H 0.311335 0.584260 0.503252 0.033 Uiso 1 1 calc R . . . .
C9 C 0.39827(12) 0.57387(8) 0.53543(13) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.45055(12) 0.57563(8) 0.51600(14) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.454301 0.593081 0.484073 0.037 Uiso 1 1 calc R . . . .
C11 C 0.49772(12) 0.55241(9) 0.54222(15) 0.0324(7) Uani 1 1 d . . . . .
C12 C 0.49229(13) 0.52639(8) 0.58864(14) 0.0319(7) Uani 1 1 d . . . . .
C13 C 0.43971(13) 0.52400(8) 0.60745(15) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.435472 0.505881 0.638377 0.040 Uiso 1 1 calc R . . . .
C14 C 0.39312(12) 0.54775(8) 0.58170(14) 0.0313(7) Uani 1 1 d . . . . .
C15 C 0.55521(14) 0.57699(10) 0.47354(16) 0.0394(7) Uani 1 1 d . . . . .
H15A H 0.547974 0.605201 0.481107 0.047 Uiso 1 1 calc R . . . .
H15B H 0.526117 0.568102 0.438371 0.047 Uiso 1 1 calc R . . . .
C16 C 0.61548(16) 0.57186(11) 0.46101(19) 0.0495(9) Uani 1 1 d . . . . .
H16A H 0.622648 0.543474 0.454694 0.059 Uiso 1 1 calc R . . . .
H16B H 0.644180 0.580956 0.496363 0.059 Uiso 1 1 calc R . . . .
C17 C 0.6232(2) 0.59500(15) 0.4059(2) 0.0740(13) Uani 1 1 d . . . . .
H17A H 0.594534 0.586207 0.370931 0.111 Uiso 1 1 calc GR . . . .
H17B H 0.662176 0.590557 0.398284 0.111 Uiso 1 1 calc GR . . . .
H17C H 0.617742 0.623242 0.412770 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.33139(14) 0.52039(9) 0.64456(15) 0.0370(7) Uani 1 1 d . . . . .
H18A H 0.359041 0.526213 0.682476 0.044 Uiso 1 1 calc R . . . .
H18B H 0.337645 0.492845 0.632504 0.044 Uiso 1 1 calc R . . . .
C19 C 0.27029(14) 0.52560(10) 0.65352(16) 0.0424(8) Uani 1 1 d . . . . .
H19A H 0.264172 0.553671 0.663015 0.051 Uiso 1 1 calc R . . . .
H19B H 0.264632 0.509523 0.688483 0.051 Uiso 1 1 calc R . . . .
C20 C 0.22551(15) 0.51363(12) 0.59863(18) 0.0505(9) Uani 1 1 d . . . . .
H20A H 0.229205 0.530596 0.564471 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.186669 0.516554 0.607511 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.231746 0.486001 0.588496 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.54338(13) 0.50181(9) 0.62053(15) 0.0360(7) Uani 1 1 d . . . . .
H21A H 0.529435 0.475826 0.631925 0.043 Uiso 1 1 calc R . . . .
H21B H 0.570462 0.497152 0.592878 0.043 Uiso 1 1 calc R . . . .
C22 C 0.57462(13) 0.52307(8) 0.67653(15) 0.0346(7) Uani 1 1 d . . . . .
C23 C 0.61907(13) 0.54946(9) 0.67288(16) 0.0349(7) Uani 1 1 d . . . . .
H23 H 0.631482 0.552603 0.635651 0.042 Uiso 1 1 calc R . . . .
C24 C 0.64568(13) 0.57132(9) 0.72273(15) 0.0352(7) Uani 1 1 d . . . . .
C25 C 0.62910(13) 0.56654(9) 0.77784(15) 0.0348(7) Uani 1 1 d . . . . .
C26 C 0.58489(13) 0.54007(9) 0.78173(15) 0.0356(7) Uani 1 1 d . . . . .
H26 H 0.573042 0.536606 0.819197 0.043 Uiso 1 1 calc R . . . .
C27 C 0.55767(13) 0.51854(9) 0.73175(16) 0.0363(7) Uani 1 1 d . . . . .
C28 C 0.71729(15) 0.59844(10) 0.67141(17) 0.0436(8) Uani 1 1 d . . . . .
H28A H 0.689045 0.601468 0.633058 0.052 Uiso 1 1 calc R . . . .
H28B H 0.737931 0.573044 0.670303 0.052 Uiso 1 1 calc R . . . .
C29 C 0.75995(18) 0.63253(12) 0.6797(2) 0.0592(11) Uani 1 1 d . . . . .
H29A H 0.738428 0.657762 0.678243 0.071 Uiso 1 1 calc R . . . .
H29B H 0.785467 0.630447 0.719890 0.071 Uiso 1 1 calc R . . . .
C30 C 0.7967(2) 0.63307(17) 0.6319(3) 0.0940(19) Uani 1 1 d . . . . .
H30A H 0.771657 0.635669 0.592000 0.141 Uiso 1 1 calc GR . . . .
H30B H 0.818717 0.608386 0.633667 0.141 Uiso 1 1 calc GR . . . .
H30C H 0.823458 0.655503 0.638946 0.141 Uiso 1 1 calc GR . . . .
C31 C 0.49390(16) 0.48733(11) 0.78788(18) 0.0509(9) Uani 1 1 d . . . . .
H31A H 0.478209 0.512565 0.800000 0.061 Uiso 1 1 calc R . . . .
H31B H 0.526523 0.479149 0.820116 0.061 Uiso 1 1 calc R . . . .
C32 C 0.4476(2) 0.45609(17) 0.7788(2) 0.0819(14) Uani 1 1 d . U . . .
H32A H 0.413654 0.465530 0.749195 0.098 Uiso 1 1 calc R . . . .
H32B H 0.462308 0.431843 0.762438 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4299(3) 0.4468(2) 0.8363(3) 0.1035(16) Uani 1 1 d . U . . .
H33A H 0.397273 0.428339 0.828996 0.155 Uiso 1 1 calc GR . . . .
H33B H 0.418230 0.471230 0.854102 0.155 Uiso 1 1 calc GR . . . .
H33C H 0.462419 0.434815 0.864162 0.155 Uiso 1 1 calc GR . . . .
C34 C 0.65600(14) 0.59123(9) 0.83251(15) 0.0375(7) Uani 1 1 d . . . . .
H34A H 0.696748 0.597187 0.830762 0.045 Uiso 1 1 calc R . . . .
H34B H 0.655697 0.575895 0.869734 0.045 Uiso 1 1 calc R . . . .
C35 C 0.62303(13) 0.62983(9) 0.83473(14) 0.0335(7) Uani 1 1 d . . . . .
C36 C 0.63835(13) 0.66340(9) 0.80666(14) 0.0329(7) Uani 1 1 d . . . . .
H36 H 0.670134 0.662324 0.786574 0.040 Uiso 1 1 calc R . . . .
C37 C 0.60827(13) 0.69860(9) 0.80724(14) 0.0314(7) Uani 1 1 d . . . . .
C38 C 0.56324(12) 0.70145(8) 0.83894(13) 0.0299(6) Uani 1 1 d . . . . .
C39 C 0.54704(13) 0.66734(9) 0.86666(14) 0.0328(7) Uani 1 1 d . . . . .
H39 H 0.515865 0.668599 0.887599 0.039 Uiso 1 1 calc R . . . .
C40 C 0.57567(13) 0.63188(9) 0.86407(14) 0.0334(7) Uani 1 1 d . . . . .
C41 C 0.66179(15) 0.73025(11) 0.73981(17) 0.0447(8) Uani 1 1 d . . . . .
H41A H 0.654766 0.706111 0.714692 0.054 Uiso 1 1 calc R . . . .
H41B H 0.701504 0.728897 0.764169 0.054 Uiso 1 1 calc R . . . .
C42 C 0.6555(2) 0.76638(14) 0.7002(2) 0.0673(12) Uani 1 1 d . . . . .
H42A H 0.684390 0.764816 0.673874 0.081 Uiso 1 1 calc R . . . .
H42B H 0.616678 0.765765 0.673726 0.081 Uiso 1 1 calc R . . . .
C43 C 0.6624(2) 0.80453(14) 0.7318(3) 0.0805(15) Uani 1 1 d . . . . .
H43A H 0.657595 0.826053 0.702180 0.121 Uiso 1 1 calc GR . . . .
H43B H 0.701144 0.806020 0.757191 0.121 Uiso 1 1 calc GR . . . .
H43C H 0.633239 0.806990 0.756992 0.121 Uiso 1 1 calc GR . . . .
C110 C -0.12260(14) 0.54752(9) 0.24673(16) 0.0395(8) Uani 1 1 d . . . . .
C44 C 0.51685(15) 0.59835(10) 0.92377(17) 0.0436(8) Uani 1 1 d . . . . .
H44A H 0.479402 0.604806 0.897228 0.052 Uiso 1 1 calc R . . . .
H44B H 0.525438 0.618900 0.955437 0.052 Uiso 1 1 calc R . . . .
C45 C 0.51360(19) 0.55811(11) 0.95229(19) 0.0569(10) Uani 1 1 d . . . . .
H45A H 0.502530 0.538043 0.920249 0.068 Uiso 1 1 calc R . . . .
H45B H 0.552155 0.550935 0.975901 0.068 Uiso 1 1 calc R . . . .
C46 C 0.4703(2) 0.55800(16) 0.9929(3) 0.0829(15) Uani 1 1 d . . . . .
H46A H 0.432618 0.566758 0.970178 0.124 Uiso 1 1 calc GR . . . .
H46B H 0.483155 0.575980 1.026834 0.124 Uiso 1 1 calc GR . . . .
H46C H 0.466690 0.531178 1.008156 0.124 Uiso 1 1 calc GR . . . .
C47 C 0.53208(12) 0.74015(9) 0.84341(14) 0.0312(7) Uani 1 1 d . . . . .
H47A H 0.558334 0.762417 0.839453 0.037 Uiso 1 1 calc R . . . .
H47B H 0.521387 0.742062 0.883513 0.037 Uiso 1 1 calc R . . . .
C48 C 0.47779(12) 0.74338(8) 0.79457(13) 0.0276(6) Uani 1 1 d . . . . .
C49 C 0.48025(12) 0.76069(8) 0.73960(14) 0.0297(6) Uani 1 1 d . . . . .
H49 H 0.515704 0.771780 0.733560 0.036 Uiso 1 1 calc R . . . .
C50 C 0.43204(13) 0.76220(8) 0.69307(13) 0.0305(6) Uani 1 1 d . . . . .
C51 C 0.38012(12) 0.74533(8) 0.70093(13) 0.0263(6) Uani 1 1 d . . . . .
C52 C 0.37666(12) 0.72883(8) 0.75612(13) 0.0280(6) Uani 1 1 d . . . . .
H52 H 0.341134 0.717838 0.762117 0.034 Uiso 1 1 calc R . . . .
C53 C 0.42494(12) 0.72822(8) 0.80305(13) 0.0280(6) Uani 1 1 d . . . . .
C54 C 0.47936(18) 0.80122(15) 0.6277(2) 0.0683(13) Uani 1 1 d . . . . .
H54A H 0.515453 0.787579 0.646813 0.082 Uiso 1 1 calc R . . . .
H54B H 0.478737 0.802648 0.583829 0.082 Uiso 1 1 calc R . . . .
C55 C 0.4802(2) 0.83969(16) 0.6506(3) 0.0885(16) Uani 1 1 d . . . . .
H55A H 0.515630 0.853317 0.644030 0.106 Uiso 1 1 calc R . . . .
H55B H 0.481640 0.838451 0.694606 0.106 Uiso 1 1 calc R . . . .
C56 C 0.4240(3) 0.86500(17) 0.6191(3) 0.113(2) Uani 1 1 d . . . . .
H56A H 0.424410 0.868442 0.576119 0.169 Uiso 1 1 calc GR . . . .
H56B H 0.424844 0.890967 0.638430 0.169 Uiso 1 1 calc GR . . . .
H56C H 0.388793 0.850889 0.623550 0.169 Uiso 1 1 calc GR . . . .
C57 C 0.36924(15) 0.70995(11) 0.87713(15) 0.0415(8) Uani 1 1 d . . . . .
H57A H 0.347788 0.686676 0.857809 0.050 Uiso 1 1 calc R . . . .
H57B H 0.345837 0.733927 0.864726 0.050 Uiso 1 1 calc R . . . .
C58 C 0.38094(19) 0.70560(13) 0.94563(18) 0.0576(10) Uani 1 1 d . . . . .
H58A H 0.402121 0.680618 0.957133 0.069 Uiso 1 1 calc R . . . .
H58B H 0.405719 0.727717 0.964133 0.069 Uiso 1 1 calc R . . . .
C59 C 0.3261(3) 0.70548(16) 0.9694(2) 0.0833(15) Uani 1 1 d . . . . .
H59A H 0.300250 0.684892 0.948860 0.125 Uiso 1 1 calc GR . . . .
H59B H 0.307187 0.731312 0.962014 0.125 Uiso 1 1 calc GR . . . .
H59C H 0.334843 0.700161 1.012794 0.125 Uiso 1 1 calc GR . . . .
C60 C 0.38089(12) 0.67846(8) 0.43283(13) 0.0246(6) Uani 1 1 d . . . . .
C61 C 0.41528(12) 0.67850(8) 0.38888(13) 0.0268(6) Uani 1 1 d . . . . .
C62 C 0.38999(12) 0.67942(8) 0.32853(13) 0.0276(6) Uani 1 1 d . . . . .
H62 H 0.413504 0.678683 0.298902 0.033 Uiso 1 1 calc R . . . .
C63 C 0.33064(12) 0.68141(8) 0.31105(13) 0.0260(6) Uani 1 1 d . . . . .
C64 C 0.29523(11) 0.68167(8) 0.35416(13) 0.0246(6) Uani 1 1 d . . . . .
C65 C 0.32101(12) 0.68110(8) 0.41462(13) 0.0252(6) Uani 1 1 d . . . . .
H65 H 0.297508 0.682522 0.444216 0.030 Uiso 1 1 calc R . . . .
C66 C 0.21136(11) 0.67597(8) 0.64587(13) 0.0246(6) Uani 1 1 d . . . . .
C67 C 0.18581(12) 0.67641(8) 0.58527(13) 0.0250(6) Uani 1 1 d . . . . .
H67 H 0.209682 0.675069 0.556014 0.030 Uiso 1 1 calc R . . . .
C68 C 0.12613(12) 0.67877(8) 0.56610(12) 0.0238(6) Uani 1 1 d . . . . .
C69 C 0.09164(12) 0.68365(8) 0.60959(13) 0.0247(6) Uani 1 1 d . . . . .
C70 C 0.11632(12) 0.68279(7) 0.67008(13) 0.0250(6) Uani 1 1 d . . . . .
H70 H 0.092630 0.685226 0.699367 0.030 Uiso 1 1 calc R . . . .
C71 C 0.17553(12) 0.67838(8) 0.68826(13) 0.0251(6) Uani 1 1 d . . . . .
C72 C 0.20184(11) 0.67846(8) 0.37850(12) 0.0240(6) Uani 1 1 d . . . . .
C73 C 0.16911(11) 0.71149(8) 0.38686(12) 0.0253(6) Uani 1 1 d . . . . .
C74 C 0.13620(12) 0.70841(8) 0.43165(12) 0.0251(6) Uani 1 1 d . . . . .
H74 H 0.113873 0.730377 0.439910 0.030 Uiso 1 1 calc R . . . .
C75 C 0.13559(11) 0.67399(8) 0.46406(12) 0.0229(6) Uani 1 1 d . . . . .
C76 C 0.16616(11) 0.64012(8) 0.45341(12) 0.0236(6) Uani 1 1 d . . . . .
C77 C 0.19990(11) 0.64340(8) 0.40974(12) 0.0230(6) Uani 1 1 d . . . . .
H77 H 0.221908 0.621349 0.401184 0.028 Uiso 1 1 calc R . . . .
C78 C 0.16621(12) 0.74820(8) 0.34769(13) 0.0289(6) Uani 1 1 d . . . . .
H78A H 0.202875 0.751289 0.333034 0.035 Uiso 1 1 calc R . . . .
H78B H 0.160739 0.771911 0.371618 0.035 Uiso 1 1 calc R . . . .
C79 C 0.11603(12) 0.74431(8) 0.29443(13) 0.0285(6) Uani 1 1 d . . . . .
C80 C 0.12435(13) 0.72862(8) 0.23995(14) 0.0302(6) Uani 1 1 d . . . . .
H80 H 0.162224 0.721376 0.235505 0.036 Uiso 1 1 calc R . . . .
C81 C 0.07837(13) 0.72336(9) 0.19196(14) 0.0322(7) Uani 1 1 d . . . . .
C82 C 0.02206(12) 0.73318(8) 0.19750(13) 0.0297(6) Uani 1 1 d . . . . .
C83 C 0.01378(13) 0.74908(9) 0.25174(14) 0.0329(7) Uani 1 1 d . . . . .
H83 H -0.024147 0.756214 0.256138 0.039 Uiso 1 1 calc R . . . .
C84 C 0.05997(13) 0.75483(8) 0.29996(14) 0.0307(6) Uani 1 1 d . . . . .
C85 C 0.14180(16) 0.70985(13) 0.12323(17) 0.0511(8) Uani 1 1 d . U . . .
H85A H 0.164219 0.686844 0.142220 0.061 Uiso 1 1 calc R . . . .
H85B H 0.162183 0.734260 0.139599 0.061 Uiso 1 1 calc R . . . .
C86 C 0.13697(18) 0.70836(15) 0.05567(19) 0.0640(12) Uani 1 1 d . . . . .
H86A H 0.117632 0.683472 0.039891 0.077 Uiso 1 1 calc R . . . .
H86B H 0.112799 0.730692 0.036920 0.077 Uiso 1 1 calc R . . . .
C87 C 0.1948(2) 0.71059(17) 0.0388(2) 0.0797(14) Uani 1 1 d . . . . .
H87A H 0.190438 0.707821 -0.005008 0.120 Uiso 1 1 calc GR . . . .
H87B H 0.219455 0.689251 0.058840 0.120 Uiso 1 1 calc GR . . . .
H87C H 0.212716 0.736169 0.051411 0.120 Uiso 1 1 calc GR . . . .
C88 C -0.00377(14) 0.77769(10) 0.36370(16) 0.0398(8) Uani 1 1 d . . . . .
H88A H -0.027527 0.753449 0.355308 0.048 Uiso 1 1 calc R . . . .
H88B H -0.021870 0.798665 0.335732 0.048 Uiso 1 1 calc R . . . .
C89 C -0.00109(16) 0.79055(12) 0.42774(18) 0.0514(9) Uani 1 1 d . . . . .
H89A H 0.027256 0.812300 0.437823 0.062 Uiso 1 1 calc R . . . .
H89B H 0.011850 0.768186 0.455340 0.062 Uiso 1 1 calc R . . . .
C90 C -0.06060(19) 0.80454(15) 0.4360(2) 0.0670(12) Uani 1 1 d . . . . .
H90A H -0.071314 0.828545 0.412189 0.101 Uiso 1 1 calc GR . . . .
H90B H -0.059459 0.810243 0.478722 0.101 Uiso 1 1 calc GR . . . .
H90C H -0.089241 0.783804 0.422479 0.101 Uiso 1 1 calc GR . . . .
C91 C -0.02946(13) 0.72754(9) 0.14582(14) 0.0330(7) Uani 1 1 d . . . . .
H91A H -0.059025 0.747745 0.149252 0.040 Uiso 1 1 calc R . . . .
H91B H -0.016609 0.732109 0.107248 0.040 Uiso 1 1 calc R . . . .
C92 C -0.05704(13) 0.68708(9) 0.14399(14) 0.0319(7) Uani 1 1 d . . . . .
C93 C -0.04091(14) 0.65718(10) 0.10888(14) 0.0375(7) Uani 1 1 d . . . . .
H93 H -0.011961 0.662227 0.085952 0.045 Uiso 1 1 calc R . . . .
C94 C -0.06630(16) 0.61976(10) 0.10645(15) 0.0430(8) Uani 1 1 d . . . . .
C95 C -0.10961(14) 0.61212(10) 0.13894(15) 0.0392(8) Uani 1 1 d . . . . .
C96 C -0.12599(13) 0.64188(9) 0.17402(15) 0.0370(7) Uani 1 1 d . . . . .
H96 H -0.155545 0.636975 0.196230 0.044 Uiso 1 1 calc R . . . .
C97 C -0.09976(13) 0.67898(9) 0.17728(14) 0.0340(7) Uani 1 1 d . . . . .
C98 C -0.0104(2) 0.59509(13) 0.03659(19) 0.0635(11) Uani 1 1 d . . . . .
H98A H 0.027633 0.602112 0.061475 0.076 Uiso 1 1 calc R . . . .
H98B H -0.023094 0.616915 0.007867 0.076 Uiso 1 1 calc R . . . .
C99 C -0.0060(3) 0.55715(15) 0.0030(2) 0.0807(15) Uani 1 1 d . . . . .
H99A H 0.023066 0.560289 -0.022919 0.097 Uiso 1 1 calc R . . . .
H99B H 0.007317 0.535697 0.032219 0.097 Uiso 1 1 calc R . . . .
C100 C -0.0630(3) 0.5460(2) -0.0352(3) 0.118(2) Uani 1 1 d . . . . .
H10A H -0.075648 0.566936 -0.064837 0.177 Uiso 1 1 calc GR . . . .
H10B H -0.091665 0.542754 -0.009534 0.177 Uiso 1 1 calc GR . . . .
H10C H -0.058902 0.521160 -0.056159 0.177 Uiso 1 1 calc GR . . . .
C101 C -0.16217(14) 0.70506(11) 0.24131(17) 0.0433(8) Uani 1 1 d . . . . .
H10D H -0.159323 0.680324 0.265126 0.052 Uiso 1 1 calc R . . . .
H10E H -0.198017 0.704045 0.210106 0.052 Uiso 1 1 calc R . . . .
C102 C -0.16356(16) 0.74003(12) 0.28159(18) 0.0520(9) Uani 1 1 d . . . . .
H10F H -0.128002 0.740022 0.313240 0.062 Uiso 1 1 calc R . . . .
H10G H -0.197005 0.737369 0.301804 0.062 Uiso 1 1 calc R . . . .
C103 C -0.1680(2) 0.77942(13) 0.2484(2) 0.0697(13) Uani 1 1 d . . . . .
H10H H -0.201984 0.779185 0.215585 0.105 Uiso 1 1 calc GR . . . .
H10I H -0.133088 0.783560 0.231710 0.105 Uiso 1 1 calc GR . . . .
H10J H -0.171726 0.800855 0.276530 0.105 Uiso 1 1 calc GR . . . .
C104 C -0.13603(16) 0.57093(10) 0.13938(16) 0.0455(9) Uani 1 1 d . . . . .
H10K H -0.177292 0.573205 0.142175 0.055 Uiso 1 1 calc R . . . .
H10L H -0.133803 0.557021 0.101394 0.055 Uiso 1 1 calc R . . . .
C105 C -0.10382(15) 0.54756(9) 0.19247(15) 0.0403(8) Uani 1 1 d . . . . .
C106 C -0.05259(15) 0.52804(9) 0.18881(15) 0.0403(8) Uani 1 1 d . . . . .
H106 H -0.040167 0.527056 0.151336 0.048 Uiso 1 1 calc R . . . .
C107 C -0.01929(14) 0.50994(9) 0.23923(15) 0.0368(7) Uani 1 1 d . . . . .
C108 C -0.03822(13) 0.50998(8) 0.29363(14) 0.0323(7) Uani 1 1 d . . . . .
C109 C -0.09023(13) 0.52837(9) 0.29673(15) 0.0348(7) Uani 1 1 d . . . . .
H109 H -0.103951 0.527897 0.333517 0.042 Uiso 1 1 calc R . . . .
C111 C 0.05391(17) 0.48937(13) 0.18517(18) 0.0559(10) Uani 1 1 d . . . . .
H11A H 0.047749 0.514878 0.163383 0.067 Uiso 1 1 calc R . . . .
H11B H 0.033405 0.468375 0.158821 0.067 Uiso 1 1 calc R . . . .
C112 C 0.1179(2) 0.48008(15) 0.2021(2) 0.0722(13) Uani 1 1 d . . . . .
H11C H 0.134295 0.480119 0.164974 0.087 Uiso 1 1 calc R . . . .
H11D H 0.137276 0.501391 0.228588 0.087 Uiso 1 1 calc R . . . .
C113 C 0.1313(3) 0.44202(19) 0.2329(3) 0.101(2) Uani 1 1 d . . . . .
H11E H 0.114879 0.420499 0.205839 0.152 Uiso 1 1 calc GR . . . .
H11F H 0.114523 0.441384 0.269255 0.152 Uiso 1 1 calc GR . . . .
H11G H 0.173308 0.438761 0.244098 0.152 Uiso 1 1 calc GR . . . .
C114 C -0.18985(19) 0.57298(15) 0.3049(2) 0.0707(8) Uani 1 1 d . U . . .
H11H H -0.156982 0.584572 0.333686 0.085 Uiso 1 1 calc R . . . .
H11I H -0.199739 0.547292 0.321274 0.085 Uiso 1 1 calc R . . . .
C115 C -0.24365(19) 0.60168(15) 0.2971(3) 0.0768(8) Uani 1 1 d . U . . .
H11J H -0.248042 0.611310 0.337267 0.092 Uiso 1 1 calc R . . . .
H11K H -0.236271 0.624886 0.273000 0.092 Uiso 1 1 calc R . . . .
C116 C -0.2942(2) 0.58399(17) 0.2694(3) 0.0875(11) Uani 1 1 d . U . . .
H11L H -0.290250 0.574426 0.229487 0.131 Uiso 1 1 calc GR . . . .
H11M H -0.325860 0.603234 0.264948 0.131 Uiso 1 1 calc GR . . . .
H11N H -0.302730 0.561679 0.293876 0.131 Uiso 1 1 calc GR . . . .
C117 C -0.00246(13) 0.49110(8) 0.34940(14) 0.0318(7) Uani 1 1 d . . . . .
H11O H 0.018609 0.468123 0.337221 0.038 Uiso 1 1 calc R . . . .
H11P H -0.028626 0.481253 0.375423 0.038 Uiso 1 1 calc R . . . .
C118 C 0.04078(12) 0.51964(8) 0.38531(13) 0.0261(6) Uani 1 1 d . . . . .
C119 C 0.09661(12) 0.52218(8) 0.37502(13) 0.0278(6) Uani 1 1 d . . . . .
H119 H 0.107570 0.506335 0.344431 0.033 Uiso 1 1 calc R . . . .
C120 C 0.13709(12) 0.54758(8) 0.40873(13) 0.0259(6) Uani 1 1 d . . . . .
C121 C 0.12071(11) 0.57218(7) 0.45173(12) 0.0240(6) Uani 1 1 d . . . . .
C122 C 0.06457(11) 0.56965(8) 0.46226(13) 0.0245(6) Uani 1 1 d . . . . .
H122 H 0.053260 0.586089 0.491996 0.029 Uiso 1 1 calc R . . . .
C123 C 0.02479(12) 0.54336(8) 0.42981(13) 0.0265(6) Uani 1 1 d . . . . .
C124 C 0.21417(14) 0.52215(10) 0.36342(15) 0.0387(7) Uani 1 1 d . . . . .
H12A H 0.202164 0.530846 0.321020 0.046 Uiso 1 1 calc R . . . .
H12B H 0.197821 0.495552 0.367516 0.046 Uiso 1 1 calc R . . . .
C125 C 0.27916(15) 0.52102(11) 0.38103(17) 0.0452(8) Uani 1 1 d . . . . .
H12C H 0.294926 0.507380 0.349021 0.054 Uiso 1 1 calc R . . . .
H12D H 0.294207 0.548421 0.384051 0.054 Uiso 1 1 calc R . . . .
C126 C 0.30002(16) 0.50019(12) 0.44007(19) 0.0538(10) Uani 1 1 d . . . . .
H12E H 0.286497 0.472730 0.436884 0.081 Uiso 1 1 calc GR . . . .
H12F H 0.284767 0.513652 0.472008 0.081 Uiso 1 1 calc GR . . . .
H12G H 0.342397 0.500620 0.449761 0.081 Uiso 1 1 calc GR . . . .
C127 C -0.04684(12) 0.55692(9) 0.48967(14) 0.0321(7) Uani 1 1 d . . . . .
H12H H -0.044239 0.586044 0.486760 0.039 Uiso 1 1 calc R . . . .
H12I H -0.020649 0.548162 0.527078 0.039 Uiso 1 1 calc R . . . .
C128 C -0.10823(13) 0.54462(10) 0.49042(16) 0.0407(8) Uani 1 1 d . . . . .
H12J H -0.109562 0.515613 0.495853 0.049 Uiso 1 1 calc R . . . .
H12K H -0.133092 0.551210 0.451100 0.049 Uiso 1 1 calc R . . . .
C129 C -0.13200(16) 0.56485(11) 0.54050(19) 0.0518(9) Uani 1 1 d . . . . .
H12L H -0.134161 0.593423 0.533235 0.078 Uiso 1 1 calc GR . . . .
H12M H -0.106409 0.559547 0.579341 0.078 Uiso 1 1 calc GR . . . .
H12N H -0.170752 0.554604 0.541189 0.078 Uiso 1 1 calc GR . . . .
C130 C 0.16347(12) 0.60146(8) 0.48703(13) 0.0250(6) Uani 1 1 d . . . . .
H13A H 0.152180 0.607071 0.526108 0.030 Uiso 1 1 calc R . . . .
H13B H 0.202433 0.589324 0.495600 0.030 Uiso 1 1 calc R . . . .
O29 O 0.00148(18) 0.61089(13) 0.86698(17) 0.0966(12) Uani 1 1 d . . . . .
O30 O -0.03544(16) 0.63634(11) 0.78062(18) 0.0855(10) Uani 1 1 d . . . . .
O31 O 0.04354(13) 0.60023(7) 0.60538(12) 0.0554(7) Uani 1 1 d . . . . .
O32 O 0.13385(16) 0.58398(10) 0.62218(14) 0.0721(9) Uani 1 1 d . . . . .
O33 O 0.18043(12) 0.52902(9) 0.88979(12) 0.0605(7) Uani 1 1 d . . . . .
O34 O 0.22528(11) 0.53101(8) 0.81016(12) 0.0554(7) Uani 1 1 d . . . . .
O35 O 0.64505(12) 0.65040(7) 0.54356(13) 0.0565(7) Uani 1 1 d . . . . .
O36 O 0.58490(10) 0.68791(6) 0.58568(10) 0.0391(5) Uani 1 1 d . . . . .
O37 O 0.72832(15) 0.71335(10) 0.38265(15) 0.0737(9) Uani 1 1 d . . . . .
O38 O 0.73990(11) 0.77687(9) 0.38507(12) 0.0565(7) Uani 1 1 d . . . . .
O39 O 0.62630(10) 0.85613(7) 0.49830(11) 0.0467(6) Uani 1 1 d . . . . .
O40 O 0.56792(18) 0.82685(9) 0.5456(2) 0.0960(13) Uani 1 1 d . . . . .
N5 N 0.00105(19) 0.61659(12) 0.8133(2) 0.0702(10) Uani 1 1 d . . . . .
N6 N 0.08834(16) 0.59009(8) 0.63866(14) 0.0471(8) Uani 1 1 d . . . . .
N7 N 0.71930(13) 0.74642(11) 0.40079(14) 0.0494(8) Uani 1 1 d . . . . .
N8 N 0.60571(13) 0.82640(9) 0.51611(14) 0.0466(7) Uani 1 1 d . . . . .
C131 C 0.13393(15) 0.56534(9) 0.73828(15) 0.0402(8) Uani 1 1 d . . . . .
H131 H 0.164505 0.555134 0.720969 0.048 Uiso 1 1 calc R . . . .
C132 C 0.08813(16) 0.58588(9) 0.70342(15) 0.0389(8) Uani 1 1 d . . . . .
C133 C 0.04398(16) 0.60232(10) 0.72544(16) 0.0429(8) Uani 1 1 d . . . . .
H133 H 0.013420 0.616266 0.700400 0.051 Uiso 1 1 calc R . . . .
C134 C 0.04625(16) 0.59747(11) 0.78707(17) 0.0472(9) Uani 1 1 d . . . . .
C135 C 0.08976(17) 0.57623(11) 0.82344(17) 0.0505(9) Uani 1 1 d . . . . .
H135 H 0.089449 0.572689 0.865040 0.061 Uiso 1 1 calc R . . . .
C136 C 0.13359(16) 0.56024(10) 0.79859(16) 0.0440(8) Uani 1 1 d . . . . .
C137 C 0.18182(17) 0.53810(11) 0.83854(17) 0.0486(9) Uani 1 1 d . . . . .
C138 C 0.27686(19) 0.51252(13) 0.8458(2) 0.0664(12) Uani 1 1 d . . . . .
H13C H 0.299908 0.500378 0.818380 0.080 Uiso 1 1 calc R . . . .
H13D H 0.265098 0.491253 0.870968 0.080 Uiso 1 1 calc R . . . .
C139 C 0.31328(18) 0.54199(14) 0.8855(2) 0.0626(11) Uani 1 1 d . . . . .
H13E H 0.349519 0.528816 0.905358 0.075 Uiso 1 1 calc R . . . .
H13F H 0.292461 0.550109 0.917511 0.075 Uiso 1 1 calc R . . . .
C140 C 0.32906(17) 0.57923(13) 0.85371(19) 0.0548(10) Uani 1 1 d . . . . .
H14A H 0.293174 0.591149 0.830477 0.066 Uiso 1 1 calc R . . . .
H14B H 0.346836 0.598658 0.884578 0.066 Uiso 1 1 calc R . . . .
C141 C 0.37044(17) 0.57155(12) 0.81137(18) 0.0505(9) Uani 1 1 d . . . . .
H14C H 0.352387 0.552480 0.780081 0.061 Uiso 1 1 calc R . . . .
H14D H 0.406061 0.559216 0.834456 0.061 Uiso 1 1 calc R . . . .
C142 C 0.38708(15) 0.60911(11) 0.78025(17) 0.0462(8) Uani 1 1 d . . . . .
H14E H 0.352536 0.619287 0.752284 0.055 Uiso 1 1 calc R . . . .
H14F H 0.399959 0.629671 0.811111 0.055 Uiso 1 1 calc R . . . .
C143 C 0.43471(16) 0.60164(10) 0.74548(17) 0.0449(8) Uani 1 1 d . . . . .
H14G H 0.421802 0.580663 0.715315 0.054 Uiso 1 1 calc R . . . .
H14H H 0.469108 0.591576 0.773788 0.054 Uiso 1 1 calc R . . . .
C144 C 0.45241(13) 0.63760(9) 0.71319(15) 0.0372(7) Uani 1 1 d . . . . .
H14I H 0.418530 0.647265 0.683746 0.045 Uiso 1 1 calc R . . . .
H14J H 0.464601 0.658914 0.742977 0.045 Uiso 1 1 calc R . . . .
C145 C 0.50131(14) 0.62888(9) 0.68050(16) 0.0381(7) Uani 1 1 d . . . . .
H14K H 0.488824 0.607647 0.650661 0.046 Uiso 1 1 calc R . . . .
H14L H 0.534851 0.618848 0.710035 0.046 Uiso 1 1 calc R . . . .
C146 C 0.52061(13) 0.66436(9) 0.64808(15) 0.0363(7) Uani 1 1 d . . . . .
H14M H 0.487697 0.674246 0.617583 0.044 Uiso 1 1 calc R . . . .
H14N H 0.533197 0.685852 0.677440 0.044 Uiso 1 1 calc R . . . .
C147 C 0.56958(15) 0.65322(9) 0.61776(17) 0.0421(8) Uani 1 1 d . . . . .
H14O H 0.603321 0.644423 0.648175 0.050 Uiso 1 1 calc R . . . .
H14P H 0.557685 0.631249 0.589086 0.050 Uiso 1 1 calc R . . . .
C148 C 0.62234(15) 0.68155(10) 0.54960(15) 0.0400(8) Uani 1 1 d . . . . .
C149 C 0.63411(13) 0.71821(10) 0.51718(14) 0.0356(7) Uani 1 1 d . . . . .
C150 C 0.66877(13) 0.71549(10) 0.47424(15) 0.0386(7) Uani 1 1 d . . . . .
H150 H 0.683381 0.690625 0.464645 0.046 Uiso 1 1 calc R . . . .
C151 C 0.68166(13) 0.74946(11) 0.44574(14) 0.0383(7) Uani 1 1 d . . . . .
C152 C 0.66201(13) 0.78637(10) 0.45821(14) 0.0368(7) Uani 1 1 d . . . . .
H152 H 0.671713 0.809564 0.438680 0.044 Uiso 1 1 calc R . . . .
C153 C 0.62737(13) 0.78750(10) 0.50082(14) 0.0351(7) Uani 1 1 d . . . . .
C154 C 0.61225(14) 0.75451(10) 0.52979(15) 0.0372(7) Uani 1 1 d . . . . .
H154 H 0.587290 0.756624 0.557915 0.045 Uiso 1 1 calc R . . . .
O41 O -0.3139(3) 0.9005(2) 0.6230(3) 0.152(3) Uani 1 1 d . . . . .
O42 O -0.3218(2) 0.94543(13) 0.5560(3) 0.146(2) Uani 1 1 d . . . . .
O43 O -0.2042(2) 0.93778(18) 0.4057(3) 0.158(2) Uani 1 1 d . . . . .
O44 O -0.1658(3) 0.8804(3) 0.3907(4) 0.192(4) Uani 1 1 d . . . . .
O45 O -0.22760(15) 0.77390(10) 0.59454(15) 0.0712(9) Uani 1 1 d . . . . .
O46 O -0.17062(13) 0.77107(9) 0.52569(15) 0.0684(8) Uani 1 1 d . . . . .
O47 O 0.12145(16) 0.56716(12) 0.13345(16) 0.0883(11) Uani 1 1 d . . . . .
O48 O 0.14755(12) 0.59517(9) 0.22457(16) 0.0686(8) Uani 1 1 d . . . . .
O49 O 0.34624(17) 0.59469(10) 0.3309(2) 0.0866(12) Uani 1 1 d . . . . .
O50 O 0.41448(16) 0.58244(12) 0.2804(3) 0.1160(16) Uani 1 1 d . . . . .
O51 O 0.3658(3) 0.51393(18) 0.0905(2) 0.151(2) Uani 1 1 d . . . . .
O52 O 0.2761(3) 0.50942(15) 0.0448(3) 0.138(2) Uani 1 1 d . . . . .
N9 N -0.3023(2) 0.91411(17) 0.5786(3) 0.1025(19) Uani 1 1 d . . . . .
N10 N -0.1922(3) 0.9025(2) 0.4154(4) 0.139(3) Uani 1 1 d . . . . .
N11 N 0.36331(18) 0.58310(11) 0.2860(3) 0.0832(15) Uani 1 1 d . . . . .
N12 N 0.3143(3) 0.51872(16) 0.0883(3) 0.1097(19) Uani 1 1 d . . . . .
C155 C -0.24926(17) 0.85330(13) 0.56749(19) 0.0596(11) Uani 1 1 d . . . . .
H155 H -0.262706 0.842681 0.601127 0.071 Uiso 1 1 calc R . . . .
C156 C -0.26356(19) 0.89161(15) 0.5480(3) 0.0737(15) Uani 1 1 d . . . . .
C157 C -0.2451(2) 0.90829(18) 0.5007(3) 0.093(2) Uani 1 1 d . . . . .
H157 H -0.255473 0.934584 0.488326 0.112 Uiso 1 1 calc R . . . .
C158 C -0.2110(2) 0.88593(18) 0.4716(3) 0.0871(17) Uani 1 1 d . . . . .
C159 C -0.19544(18) 0.84737(17) 0.4883(2) 0.0759(14) Uani 1 1 d . . . . .
H159 H -0.171807 0.832497 0.466973 0.091 Uiso 1 1 calc R . . . .
C160 C -0.21511(16) 0.83084(13) 0.53708(19) 0.0542(10) Uani 1 1 d . . . . .
C161 C -0.20515(18) 0.78889(13) 0.5566(2) 0.0565(11) Uani 1 1 d . . . . .
C162 C -0.1621(2) 0.72987(15) 0.5359(3) 0.0817(16) Uani 1 1 d . . . . .
H16C H -0.199347 0.716471 0.536489 0.098 Uiso 1 1 calc R . . . .
H16D H -0.135445 0.724968 0.574828 0.098 Uiso 1 1 calc R . . . .
C163 C -0.1352(2) 0.71465(14) 0.4819(3) 0.0763(14) Uani 1 1 d . . . . .
H16E H -0.158916 0.723951 0.443341 0.092 Uiso 1 1 calc R . . . .
H16F H -0.095654 0.725387 0.485280 0.092 Uiso 1 1 calc R . . . .
C164 C -0.1332(2) 0.67086(14) 0.4825(2) 0.0733(11) Uani 1 1 d . U . . .
H16G H -0.170424 0.660385 0.489823 0.088 Uiso 1 1 calc R . . . .
H16H H -0.102214 0.661893 0.515913 0.088 Uiso 1 1 calc R . . . .
C165 C -0.1220(2) 0.65462(14) 0.4236(2) 0.0707(10) Uani 1 1 d . U . . .
H16I H -0.151058 0.665790 0.390220 0.085 Uiso 1 1 calc R . . . .
H16J H -0.127585 0.625611 0.423343 0.085 Uiso 1 1 calc R . . . .
C166 C -0.06201(19) 0.66334(12) 0.4116(2) 0.0627(12) Uani 1 1 d . . . . .
H16K H -0.058314 0.692105 0.405174 0.075 Uiso 1 1 calc R . . . .
H16L H -0.032688 0.655746 0.447361 0.075 Uiso 1 1 calc R . . . .
C167 C -0.05022(17) 0.64153(12) 0.35746(19) 0.0569(11) Uani 1 1 d . . . . .
H16M H -0.078669 0.650276 0.321663 0.068 Uiso 1 1 calc R . . . .
H16N H -0.056705 0.612975 0.363117 0.068 Uiso 1 1 calc R . . . .
C168 C 0.01004(17) 0.64690(11) 0.34448(18) 0.0552(11) Uani 1 1 d . . . . .
H16O H 0.017011 0.675407 0.338933 0.066 Uiso 1 1 calc R . . . .
H16P H 0.038792 0.637631 0.379668 0.066 Uiso 1 1 calc R . . . .
C169 C 0.01883(16) 0.62467(12) 0.28899(19) 0.0561(11) Uani 1 1 d . . . . .
H16Q H -0.004722 0.637398 0.252982 0.067 Uiso 1 1 calc R . . . .
H16R H 0.004372 0.597323 0.291088 0.067 Uiso 1 1 calc R . . . .
C170 C 0.08122(16) 0.62294(11) 0.28111(19) 0.0540(11) Uani 1 1 d . . . . .
H17D H 0.096961 0.650108 0.281752 0.065 Uiso 1 1 calc R . . . .
H17E H 0.104540 0.608113 0.315121 0.065 Uiso 1 1 calc R . . . .
C171 C 0.08593(19) 0.60362(16) 0.2239(2) 0.0747(14) Uani 1 1 d . . . . .
H17F H 0.070178 0.621183 0.189580 0.090 Uiso 1 1 calc R . . . .
H17G H 0.063431 0.578721 0.219159 0.090 Uiso 1 1 calc R . . . .
C172 C 0.1581(2) 0.57633(15) 0.1767(2) 0.0700(13) Uani 1 1 d . . . . .
C173 C 0.2211(2) 0.56718(13) 0.1826(2) 0.0668(12) Uani 1 1 d . . . . .
C178 C 0.26194(19) 0.57908(12) 0.2319(2) 0.0652(12) Uani 1 1 d . . . . .
H178 H 0.250741 0.593162 0.264140 0.078 Uiso 1 1 calc R . . . .
C177 C 0.3198(2) 0.57001(12) 0.2334(3) 0.0710(14) Uani 1 1 d . . . . .
C176 C 0.3385(2) 0.55076(14) 0.1879(3) 0.0846(17) Uani 1 1 d . . . . .
H176 H 0.378367 0.545749 0.189136 0.102 Uiso 1 1 calc R . . . .
C175 C 0.2957(3) 0.53874(14) 0.1391(3) 0.0842(17) Uani 1 1 d . . . . .
C174 C 0.2381(2) 0.54630(14) 0.1361(3) 0.0763(14) Uani 1 1 d . . . . .
H174 H 0.210177 0.537404 0.102578 0.092 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 C179 Cl2 111.9(3) . . ?
Cl1 C179 Cl3 111.1(3) . . ?
Cl1 C179 H179 107.8 . . ?
Cl2 C179 H179 107.8 . . ?
Cl3 C179 Cl2 110.4(3) . . ?
Cl3 C179 H179 107.8 . . ?
C60 O1 C4 118.0(2) . . ?
C66 O2 C7 117.2(2) . . ?
C11 O3 C15 117.5(2) . . ?
C14 O4 C18 118.5(2) . . ?
C24 O5 C28 118.9(2) . . ?
C27 O6 C31 118.5(3) . . ?
C37 O7 C41 118.1(2) . . ?
C40 O8 C44 118.2(2) . . ?
C50 O9 C54 119.6(3) . . ?
C53 O10 C57 117.6(2) . . ?
C64 O11 C72 117.8(2) . . ?
C68 O12 C75 117.8(2) . . ?
C81 O21 C85 116.9(3) . . ?
C84 O22 C88 117.7(2) . . ?
C94 O23 C98 119.5(3) . . ?
C97 O24 C101 119.0(3) . . ?
C107 O25 C111 118.5(3) . . ?
C110 O26 C114 118.3(3) . . ?
C120 O27 C124 118.4(2) . . ?
C123 O28 C127 118.3(2) . . ?
O17 N1 C71 118.1(3) . . ?
O18 N1 O17 124.1(3) . . ?
O18 N1 C71 117.7(2) . . ?
O19 N2 C69 117.6(2) . . ?
O20 N2 O19 124.6(3) . . ?
O20 N2 C69 117.7(3) . . ?
O13 N3 O14 123.5(3) . . ?
O13 N3 C61 118.9(3) . . ?
O14 N3 C61 117.5(3) . . ?
O15 N4 O16 124.0(3) . . ?
O15 N4 C63 117.9(2) . . ?
O16 N4 C63 118.1(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 C51 110.1(2) . . ?
C51 C1 H1A 109.6 . . ?
C51 C1 H1B 109.6 . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 122.6(3) . . ?
C7 C2 C3 116.3(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 O1 116.6(2) . . ?
C3 C4 C5 122.9(3) . . ?
C5 C4 O1 120.4(2) . . ?
C4 C5 C8 122.3(3) . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C8 121.4(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 O2 118.2(2) . . ?
C2 C7 C6 122.9(3) . . ?
C6 C7 O2 118.9(2) . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
C5 C8 C9 112.7(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 C14 118.6(3) . . ?
C14 C9 C8 120.3(3) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
O3 C11 C10 123.6(3) . . ?
O3 C11 C12 117.0(3) . . ?
C12 C11 C10 119.5(3) . . ?
C11 C12 C21 121.3(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C21 119.6(3) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
O4 C14 C9 115.8(2) . . ?
O4 C14 C13 124.1(3) . . ?
C9 C14 C13 120.1(3) . . ?
O3 C15 H15A 110.1 . . ?
O3 C15 H15B 110.1 . . ?
O3 C15 C16 108.2(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.3(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 110.2 . . ?
O4 C18 H18B 110.2 . . ?
O4 C18 C19 107.4(3) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.9(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.6 . . ?
C12 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C12 110.3(2) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C27 118.4(3) . . ?
C27 C22 C21 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
O5 C24 C23 123.3(3) . . ?
O5 C24 C25 116.4(3) . . ?
C25 C24 C23 120.3(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C34 121.3(3) . . ?
C26 C25 C34 120.0(3) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
O6 C27 C22 116.6(3) . . ?
O6 C27 C26 123.2(3) . . ?
C26 C27 C22 120.2(3) . . ?
O5 C28 H28A 110.2 . . ?
O5 C28 H28B 110.2 . . ?
O5 C28 C29 107.5(3) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.3(3) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.0 . . ?
O6 C31 H31B 110.0 . . ?
O6 C31 C32 108.3(4) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.6(5) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C34 H34A 109.4 . . ?
C25 C34 H34B 109.4 . . ?
C25 C34 C35 111.2(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 C40 118.6(3) . . ?
C40 C35 C34 120.9(3) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
O7 C37 C36 123.8(3) . . ?
O7 C37 C38 115.9(3) . . ?
C36 C37 C38 120.4(3) . . ?
C37 C38 C39 118.3(3) . . ?
C37 C38 C47 121.4(3) . . ?
C39 C38 C47 120.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
O8 C40 C35 115.9(3) . . ?
O8 C40 C39 124.0(3) . . ?
C39 C40 C35 120.1(3) . . ?
O7 C41 H41A 110.0 . . ?
O7 C41 H41B 110.0 . . ?
O7 C41 C42 108.6(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 C41 115.8(4) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O26 C110 C109 123.0(3) . . ?
C105 C110 O26 117.0(3) . . ?
C105 C110 C109 120.0(3) . . ?
O8 C44 H44A 110.1 . . ?
O8 C44 H44B 110.1 . . ?
O8 C44 C45 108.2(3) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.1(4) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 H47A 109.4 . . ?
C38 C47 H47B 109.4 . . ?
C38 C47 C48 111.3(2) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 C53 118.3(3) . . ?
C53 C48 C47 121.4(3) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.5(3) . . ?
C50 C49 H49 119.2 . . ?
O9 C50 C49 124.5(3) . . ?
O9 C50 C51 115.7(3) . . ?
C49 C50 C51 119.8(3) . . ?
C50 C51 C1 120.7(3) . . ?
C52 C51 C1 120.0(3) . . ?
C52 C51 C50 119.3(3) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
O10 C53 C48 116.1(2) . . ?
O10 C53 C52 123.4(3) . . ?
C48 C53 C52 120.5(3) . . ?
O9 C54 H54A 108.8 . . ?
O9 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 O9 113.8(4) . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C54 C55 C56 112.1(5) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 110.3 . . ?
O10 C57 H57B 110.3 . . ?
O10 C57 C58 107.2(3) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.3 . . ?
C58 C57 H57B 110.3 . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 C57 111.6(4) . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O1 C60 C61 119.5(2) . . ?
O1 C60 C65 121.5(3) . . ?
C65 C60 C61 118.9(3) . . ?
C60 C61 N3 122.2(3) . . ?
C62 C61 N3 117.5(3) . . ?
C62 C61 C60 120.3(3) . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 N4 117.7(3) . . ?
C62 C63 C64 120.6(3) . . ?
C64 C63 N4 121.6(2) . . ?
O11 C64 C63 118.5(2) . . ?
O11 C64 C65 122.7(3) . . ?
C65 C64 C63 118.8(2) . . ?
C60 C65 H65 119.5 . . ?
C64 C65 C60 121.1(3) . . ?
C64 C65 H65 119.5 . . ?
O2 C66 C67 121.9(3) . . ?
O2 C66 C71 119.7(2) . . ?
C67 C66 C71 118.3(2) . . ?
C66 C67 H67 119.1 . . ?
C66 C67 C68 121.8(3) . . ?
C68 C67 H67 119.1 . . ?
O12 C68 C67 122.2(3) . . ?
O12 C68 C69 119.1(2) . . ?
C67 C68 C69 118.5(2) . . ?
C68 C69 N2 121.7(2) . . ?
C70 C69 N2 118.0(3) . . ?
C70 C69 C68 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 N1 122.5(2) . . ?
C70 C71 N1 116.7(3) . . ?
C70 C71 C66 120.8(3) . . ?
C73 C72 O11 117.7(2) . . ?
C77 C72 O11 119.4(2) . . ?
C77 C72 C73 122.9(3) . . ?
C72 C73 C74 116.2(2) . . ?
C72 C73 C78 122.7(3) . . ?
C74 C73 C78 121.1(2) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 O12 116.1(2) . . ?
C74 C75 C76 122.8(3) . . ?
C76 C75 O12 121.0(2) . . ?
C75 C76 C130 123.0(3) . . ?
C77 C76 C75 116.3(2) . . ?
C77 C76 C130 120.7(2) . . ?
C72 C77 C76 120.8(2) . . ?
C72 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C73 C78 H78A 109.8 . . ?
C73 C78 H78B 109.8 . . ?
C73 C78 C79 109.3(2) . . ?
H78A C78 H78B 108.3 . . ?
C79 C78 H78A 109.8 . . ?
C79 C78 H78B 109.8 . . ?
C80 C79 C78 120.8(3) . . ?
C80 C79 C84 118.5(3) . . ?
C84 C79 C78 120.7(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.2(3) . . ?
C81 C80 H80 119.4 . . ?
O21 C81 C80 123.7(3) . . ?
O21 C81 C82 115.7(3) . . ?
C80 C81 C82 120.7(3) . . ?
C81 C82 C91 122.0(3) . . ?
C83 C82 C81 118.1(3) . . ?
C83 C82 C91 119.9(3) . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.4(3) . . ?
C84 C83 H83 119.3 . . ?
O22 C84 C79 116.5(3) . . ?
O22 C84 C83 123.4(3) . . ?
C83 C84 C79 120.1(3) . . ?
O21 C85 H85A 109.9 . . ?
O21 C85 H85B 109.9 . . ?
O21 C85 C86 108.8(3) . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
C85 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 C85 111.5(4) . . ?
C87 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O22 C88 H88A 109.9 . . ?
O22 C88 H88B 109.9 . . ?
O22 C88 C89 109.0(3) . . ?
H88A C88 H88B 108.3 . . ?
C89 C88 H88A 109.9 . . ?
C89 C88 H88B 109.9 . . ?
C88 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
C88 C89 C90 110.0(3) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C82 C91 H91A 108.7 . . ?
C82 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 C82 114.1(2) . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C93 C92 C91 120.8(3) . . ?
C93 C92 C97 118.3(3) . . ?
C97 C92 C91 120.9(3) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C94 121.4(3) . . ?
C94 C93 H93 119.3 . . ?
O23 C94 C93 123.8(4) . . ?
O23 C94 C95 116.3(3) . . ?
C95 C94 C93 120.0(3) . . ?
C94 C95 C104 121.0(3) . . ?
C96 C95 C94 118.9(3) . . ?
C96 C95 C104 120.0(3) . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.0(3) . . ?
C97 C96 H96 119.5 . . ?
O24 C97 C92 116.3(3) . . ?
O24 C97 C96 123.3(3) . . ?
C96 C97 C92 120.4(3) . . ?
O23 C98 H98A 110.3 . . ?
O23 C98 H98B 110.3 . . ?
O23 C98 C99 107.2(4) . . ?
H98A C98 H98B 108.5 . . ?
C99 C98 H98A 110.3 . . ?
C99 C98 H98B 110.3 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 C98 111.2(4) . . ?
C100 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O24 C101 H10D 110.1 . . ?
O24 C101 H10E 110.1 . . ?
O24 C101 C102 108.0(3) . . ?
H10D C101 H10E 108.4 . . ?
C102 C101 H10D 110.1 . . ?
C102 C101 H10E 110.1 . . ?
C101 C102 H10F 108.9 . . ?
C101 C102 H10G 108.9 . . ?
C101 C102 C103 113.5(3) . . ?
H10F C102 H10G 107.7 . . ?
C103 C102 H10F 108.9 . . ?
C103 C102 H10G 108.9 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
C102 C103 H10J 109.5 . . ?
H10H C103 H10I 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C95 C104 H10K 109.7 . . ?
C95 C104 H10L 109.7 . . ?
H10K C104 H10L 108.2 . . ?
C105 C104 C95 109.9(3) . . ?
C105 C104 H10K 109.7 . . ?
C105 C104 H10L 109.7 . . ?
C110 C105 C104 120.4(3) . . ?
C110 C105 C106 118.9(3) . . ?
C106 C105 C104 120.5(3) . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 121.0(3) . . ?
C107 C106 H106 119.5 . . ?
O25 C107 C106 124.4(3) . . ?
O25 C107 C108 115.8(3) . . ?
C108 C107 C106 119.8(3) . . ?
C107 C108 C109 119.0(3) . . ?
C107 C108 C117 121.0(3) . . ?
C109 C108 C117 120.0(3) . . ?
C110 C109 H109 119.5 . . ?
C108 C109 C110 121.0(3) . . ?
C108 C109 H109 119.5 . . ?
O25 C111 H11A 110.4 . . ?
O25 C111 H11B 110.4 . . ?
O25 C111 C112 106.8(3) . . ?
H11A C111 H11B 108.6 . . ?
C112 C111 H11A 110.4 . . ?
C112 C111 H11B 110.4 . . ?
C111 C112 H11C 108.7 . . ?
C111 C112 H11D 108.7 . . ?
H11C C112 H11D 107.6 . . ?
C113 C112 C111 114.3(5) . . ?
C113 C112 H11C 108.7 . . ?
C113 C112 H11D 108.7 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
C112 C113 H11G 109.5 . . ?
H11E C113 H11F 109.5 . . ?
H11E C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
O26 C114 H11H 109.8 . . ?
O26 C114 H11I 109.8 . . ?
O26 C114 C115 109.4(4) . . ?
H11H C114 H11I 108.2 . . ?
C115 C114 H11H 109.8 . . ?
C115 C114 H11I 109.8 . . ?
C114 C115 H11J 109.0 . . ?
C114 C115 H11K 109.0 . . ?
H11J C115 H11K 107.8 . . ?
C116 C115 C114 113.0(5) . . ?
C116 C115 H11J 109.0 . . ?
C116 C115 H11K 109.0 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11M 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C108 C117 H11O 109.1 . . ?
C108 C117 H11P 109.1 . . ?
C108 C117 C118 112.6(2) . . ?
H11O C117 H11P 107.8 . . ?
C118 C117 H11O 109.1 . . ?
C118 C117 H11P 109.1 . . ?
C119 C118 C117 120.7(3) . . ?
C119 C118 C123 119.1(2) . . ?
C123 C118 C117 120.2(3) . . ?
C118 C119 H119 119.4 . . ?
C118 C119 C120 121.2(3) . . ?
C120 C119 H119 119.4 . . ?
O27 C120 C119 123.8(3) . . ?
O27 C120 C121 116.4(2) . . ?
C121 C120 C119 119.8(3) . . ?
C120 C121 C122 119.1(2) . . ?
C120 C121 C130 120.6(3) . . ?
C122 C121 C130 120.3(3) . . ?
C121 C122 H122 119.5 . . ?
C121 C122 C123 120.9(3) . . ?
C123 C122 H122 119.5 . . ?
O28 C123 C118 115.9(2) . . ?
O28 C123 C122 124.2(3) . . ?
C122 C123 C118 119.9(3) . . ?
O27 C124 H12A 110.3 . . ?
O27 C124 H12B 110.3 . . ?
O27 C124 C125 107.2(3) . . ?
H12A C124 H12B 108.5 . . ?
C125 C124 H12A 110.3 . . ?
C125 C124 H12B 110.3 . . ?
C124 C125 H12C 109.1 . . ?
C124 C125 H12D 109.1 . . ?
H12C C125 H12D 107.8 . . ?
C126 C125 C124 112.7(3) . . ?
C126 C125 H12C 109.1 . . ?
C126 C125 H12D 109.1 . . ?
C125 C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
C125 C126 H12G 109.5 . . ?
H12E C126 H12F 109.5 . . ?
H12E C126 H12G 109.5 . . ?
H12F C126 H12G 109.5 . . ?
O28 C127 H12H 110.3 . . ?
O28 C127 H12I 110.3 . . ?
O28 C127 C128 107.1(3) . . ?
H12H C127 H12I 108.6 . . ?
C128 C127 H12H 110.3 . . ?
C128 C127 H12I 110.3 . . ?
C127 C128 H12J 109.2 . . ?
C127 C128 H12K 109.2 . . ?
C127 C128 C129 112.2(3) . . ?
H12J C128 H12K 107.9 . . ?
C129 C128 H12J 109.2 . . ?
C129 C128 H12K 109.2 . . ?
C128 C129 H12L 109.5 . . ?
C128 C129 H12M 109.5 . . ?
C128 C129 H12N 109.5 . . ?
H12L C129 H12M 109.5 . . ?
H12L C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
C76 C130 C121 112.7(2) . . ?
C76 C130 H13A 109.1 . . ?
C76 C130 H13B 109.1 . . ?
C121 C130 H13A 109.1 . . ?
C121 C130 H13B 109.1 . . ?
H13A C130 H13B 107.8 . . ?
C137 O34 C138 116.5(3) . . ?
C148 O36 C147 115.6(3) . . ?
O29 N5 C134 117.7(4) . . ?
O30 N5 O29 123.7(4) . . ?
O30 N5 C134 118.5(4) . . ?
O31 N6 O32 124.5(3) . . ?
O31 N6 C132 118.0(3) . . ?
O32 N6 C132 117.5(3) . . ?
O37 N7 C151 117.5(3) . . ?
O38 N7 O37 124.6(3) . . ?
O38 N7 C151 117.9(3) . . ?
O39 N8 C153 118.6(3) . . ?
O40 N8 O39 123.7(3) . . ?
O40 N8 C153 117.7(3) . . ?
C132 C131 H131 121.0 . . ?
C136 C131 H131 121.0 . . ?
C136 C131 C132 118.0(4) . . ?
C131 C132 N6 117.3(3) . . ?
C133 C132 N6 118.5(3) . . ?
C133 C132 C131 124.2(3) . . ?
C132 C133 H133 122.1 . . ?
C132 C133 C134 115.9(3) . . ?
C134 C133 H133 122.1 . . ?
C133 C134 N5 117.7(4) . . ?
C135 C134 N5 120.0(4) . . ?
C135 C134 C133 122.3(4) . . ?
C134 C135 H135 120.4 . . ?
C136 C135 C134 119.2(4) . . ?
C136 C135 H135 120.4 . . ?
C131 C136 C135 120.3(4) . . ?
C131 C136 C137 120.4(4) . . ?
C135 C136 C137 119.2(3) . . ?
O33 C137 O34 125.8(4) . . ?
O33 C137 C136 122.9(4) . . ?
O34 C137 C136 111.2(3) . . ?
O34 C138 H13C 109.4 . . ?
O34 C138 H13D 109.4 . . ?
O34 C138 C139 111.3(4) . . ?
H13C C138 H13D 108.0 . . ?
C139 C138 H13C 109.4 . . ?
C139 C138 H13D 109.4 . . ?
C138 C139 H13E 108.4 . . ?
C138 C139 H13F 108.4 . . ?
C138 C139 C140 115.5(4) . . ?
H13E C139 H13F 107.5 . . ?
C140 C139 H13E 108.4 . . ?
C140 C139 H13F 108.4 . . ?
C139 C140 H14A 108.8 . . ?
C139 C140 H14B 108.8 . . ?
H14A C140 H14B 107.7 . . ?
C141 C140 C139 113.6(4) . . ?
C141 C140 H14A 108.8 . . ?
C141 C140 H14B 108.8 . . ?
C140 C141 H14C 108.8 . . ?
C140 C141 H14D 108.8 . . ?
C140 C141 C142 113.6(3) . . ?
H14C C141 H14D 107.7 . . ?
C142 C141 H14C 108.8 . . ?
C142 C141 H14D 108.8 . . ?
C141 C142 H14E 109.1 . . ?
C141 C142 H14F 109.1 . . ?
H14E C142 H14F 107.9 . . ?
C143 C142 C141 112.4(3) . . ?
C143 C142 H14E 109.1 . . ?
C143 C142 H14F 109.1 . . ?
C142 C143 H14G 108.6 . . ?
C142 C143 H14H 108.6 . . ?
C142 C143 C144 114.7(3) . . ?
H14G C143 H14H 107.6 . . ?
C144 C143 H14G 108.6 . . ?
C144 C143 H14H 108.6 . . ?
C143 C144 H14I 109.1 . . ?
C143 C144 H14J 109.1 . . ?
H14I C144 H14J 107.8 . . ?
C145 C144 C143 112.7(3) . . ?
C145 C144 H14I 109.1 . . ?
C145 C144 H14J 109.1 . . ?
C144 C145 H14K 108.7 . . ?
C144 C145 H14L 108.7 . . ?
C144 C145 C146 114.2(3) . . ?
H14K C145 H14L 107.6 . . ?
C146 C145 H14K 108.7 . . ?
C146 C145 H14L 108.7 . . ?
C145 C146 H14M 109.5 . . ?
C145 C146 H14N 109.5 . . ?
H14M C146 H14N 108.1 . . ?
C147 C146 C145 110.6(3) . . ?
C147 C146 H14M 109.5 . . ?
C147 C146 H14N 109.5 . . ?
O36 C147 C146 108.2(3) . . ?
O36 C147 H14O 110.1 . . ?
O36 C147 H14P 110.1 . . ?
C146 C147 H14O 110.1 . . ?
C146 C147 H14P 110.1 . . ?
H14O C147 H14P 108.4 . . ?
O35 C148 O36 125.1(3) . . ?
O35 C148 C149 122.8(3) . . ?
O36 C148 C149 112.1(3) . . ?
C150 C149 C148 118.6(3) . . ?
C154 C149 C148 121.5(3) . . ?
C154 C149 C150 119.8(3) . . ?
C149 C150 H150 120.5 . . ?
C151 C150 C149 119.0(3) . . ?
C151 C150 H150 120.5 . . ?
C150 C151 N7 118.7(3) . . ?
C152 C151 N7 118.3(3) . . ?
C152 C151 C150 123.0(3) . . ?
C151 C152 H152 122.1 . . ?
C151 C152 C153 115.9(3) . . ?
C153 C152 H152 122.1 . . ?
C152 C153 N8 117.8(3) . . ?
C154 C153 N8 118.5(3) . . ?
C154 C153 C152 123.6(3) . . ?
C149 C154 H154 120.7 . . ?
C153 C154 C149 118.7(3) . . ?
C153 C154 H154 120.7 . . ?
C161 O46 C162 116.4(4) . . ?
C172 O48 C171 115.3(4) . . ?
O41 N9 O42 123.9(7) . . ?
O41 N9 C156 117.9(6) . . ?
O42 N9 C156 118.1(7) . . ?
O43 N10 C158 113.9(8) . . ?
O44 N10 O43 130.6(9) . . ?
O44 N10 C158 115.3(7) . . ?
O49 N11 O50 125.1(6) . . ?
O49 N11 C177 118.2(4) . . ?
O50 N11 C177 116.6(6) . . ?
O51 N12 O52 124.5(7) . . ?
O51 N12 C175 118.4(7) . . ?
O52 N12 C175 117.0(6) . . ?
C156 C155 H155 120.6 . . ?
C160 C155 H155 120.6 . . ?
C160 C155 C156 118.9(5) . . ?
C155 C156 N9 118.1(6) . . ?
C157 C156 N9 118.9(6) . . ?
C157 C156 C155 122.9(5) . . ?
C156 C157 H157 121.3 . . ?
C156 C157 C158 117.5(6) . . ?
C158 C157 H157 121.3 . . ?
C157 C158 N10 119.5(6) . . ?
C157 C158 C159 122.6(6) . . ?
C159 C158 N10 117.7(6) . . ?
C158 C159 H159 120.6 . . ?
C158 C159 C160 118.8(5) . . ?
C160 C159 H159 120.6 . . ?
C155 C160 C159 119.3(5) . . ?
C155 C160 C161 116.6(4) . . ?
C159 C160 C161 123.9(4) . . ?
O45 C161 O46 126.0(4) . . ?
O45 C161 C160 123.1(4) . . ?
O46 C161 C160 110.8(4) . . ?
O46 C162 H16C 110.7 . . ?
O46 C162 H16D 110.7 . . ?
O46 C162 C163 105.1(5) . . ?
H16C C162 H16D 108.8 . . ?
C163 C162 H16C 110.7 . . ?
C163 C162 H16D 110.7 . . ?
C162 C163 H16E 109.7 . . ?
C162 C163 H16F 109.7 . . ?
H16E C163 H16F 108.2 . . ?
C164 C163 C162 109.7(5) . . ?
C164 C163 H16E 109.7 . . ?
C164 C163 H16F 109.7 . . ?
C163 C164 H16G 109.3 . . ?
C163 C164 H16H 109.3 . . ?
C163 C164 C165 111.4(4) . . ?
H16G C164 H16H 108.0 . . ?
C165 C164 H16G 109.3 . . ?
C165 C164 H16H 109.3 . . ?
C164 C165 H16I 108.6 . . ?
C164 C165 H16J 108.6 . . ?
C164 C165 C166 114.6(4) . . ?
H16I C165 H16J 107.6 . . ?
C166 C165 H16I 108.6 . . ?
C166 C165 H16J 108.6 . . ?
C165 C166 H16K 109.2 . . ?
C165 C166 H16L 109.2 . . ?
H16K C166 H16L 107.9 . . ?
C167 C166 C165 112.2(4) . . ?
C167 C166 H16K 109.2 . . ?
C167 C166 H16L 109.2 . . ?
C166 C167 H16M 108.4 . . ?
C166 C167 H16N 108.4 . . ?
C166 C167 C168 115.4(3) . . ?
H16M C167 H16N 107.5 . . ?
C168 C167 H16M 108.4 . . ?
C168 C167 H16N 108.4 . . ?
C167 C168 H16O 109.0 . . ?
C167 C168 H16P 109.0 . . ?
H16O C168 H16P 107.8 . . ?
C169 C168 C167 112.8(3) . . ?
C169 C168 H16O 109.0 . . ?
C169 C168 H16P 109.0 . . ?
C168 C169 H16Q 108.7 . . ?
C168 C169 H16R 108.7 . . ?
C168 C169 C170 114.2(3) . . ?
H16Q C169 H16R 107.6 . . ?
C170 C169 H16Q 108.7 . . ?
C170 C169 H16R 108.7 . . ?
C169 C170 H17D 109.4 . . ?
C169 C170 H17E 109.4 . . ?
H17D C170 H17E 108.0 . . ?
C171 C170 C169 111.2(3) . . ?
C171 C170 H17D 109.4 . . ?
C171 C170 H17E 109.4 . . ?
O48 C171 H17F 110.0 . . ?
O48 C171 H17G 110.0 . . ?
C170 C171 O48 108.7(3) . . ?
C170 C171 H17F 110.0 . . ?
C170 C171 H17G 110.0 . . ?
H17F C171 H17G 108.3 . . ?
O47 C172 O48 124.5(5) . . ?
O47 C172 C173 123.9(5) . . ?
O48 C172 C173 111.6(4) . . ?
C178 C173 C172 122.3(5) . . ?
C178 C173 C174 120.0(5) . . ?
C174 C173 C172 117.7(5) . . ?
C173 C178 H178 120.7 . . ?
C173 C178 C177 118.6(5) . . ?
C177 C178 H178 120.7 . . ?
C178 C177 N11 118.4(5) . . ?
C176 C177 N11 118.3(5) . . ?
C176 C177 C178 123.3(5) . . ?
C177 C176 H176 121.8 . . ?
C177 C176 C175 116.3(5) . . ?
C175 C176 H176 121.8 . . ?
C176 C175 N12 117.9(6) . . ?
C174 C175 N12 119.4(7) . . ?
C174 C175 C176 122.6(6) . . ?
C173 C174 H174 120.4 . . ?
C175 C174 C173 119.1(6) . . ?
C175 C174 H174 120.4 . . ?
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
Cl1 C179 1.733(6) . ?
Cl2 C179 1.763(5) . ?
Cl3 C179 1.753(5) . ?
C179 H179 1.0000 . ?
O1 C4 1.408(3) . ?
O1 C60 1.359(3) . ?
O2 C7 1.411(3) . ?
O2 C66 1.358(3) . ?
O3 C11 1.380(4) . ?
O3 C15 1.428(4) . ?
O4 C14 1.382(4) . ?
O4 C18 1.421(4) . ?
O5 C24 1.385(4) . ?
O5 C28 1.414(4) . ?
O6 C27 1.382(4) . ?
O6 C31 1.404(5) . ?
O7 C37 1.381(4) . ?
O7 C41 1.431(4) . ?
O8 C40 1.375(4) . ?
O8 C44 1.422(4) . ?
O9 C50 1.379(4) . ?
O9 C54 1.412(4) . ?
O10 C53 1.382(4) . ?
O10 C57 1.427(4) . ?
O11 C64 1.364(3) . ?
O11 C72 1.409(3) . ?
O12 C68 1.355(3) . ?
O12 C75 1.409(3) . ?
O13 N3 1.210(4) . ?
O14 N3 1.221(4) . ?
O15 N4 1.225(3) . ?
O16 N4 1.229(3) . ?
O17 N1 1.222(3) . ?
O18 N1 1.218(3) . ?
O19 N2 1.227(3) . ?
O20 N2 1.220(3) . ?
O21 C81 1.375(4) . ?
O21 C85 1.444(4) . ?
O22 C84 1.378(4) . ?
O22 C88 1.431(4) . ?
O23 C94 1.370(4) . ?
O23 C98 1.404(5) . ?
O24 C97 1.377(4) . ?
O24 C101 1.435(4) . ?
O25 C107 1.381(4) . ?
O25 C111 1.418(5) . ?
O26 C110 1.387(4) . ?
O26 C114 1.419(6) . ?
O27 C120 1.374(3) . ?
O27 C124 1.435(4) . ?
O28 C123 1.377(3) . ?
O28 C127 1.425(4) . ?
N1 C71 1.463(4) . ?
N2 C69 1.465(4) . ?
N3 C61 1.465(4) . ?
N4 C63 1.453(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(4) . ?
C1 C51 1.527(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.392(4) . ?
C5 C8 1.518(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 C12 1.395(5) . ?
C12 C13 1.389(4) . ?
C12 C21 1.524(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.504(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(4) . ?
C22 C23 1.391(5) . ?
C22 C27 1.392(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 C25 1.387(5) . ?
C25 C26 1.390(5) . ?
C25 C34 1.524(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.517(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.505(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.476(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(4) . ?
C35 C36 1.383(5) . ?
C35 C40 1.408(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 C38 1.396(5) . ?
C38 C39 1.401(4) . ?
C38 C47 1.514(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.506(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.469(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C110 C105 1.384(5) . ?
C110 C109 1.394(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.514(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.502(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.522(4) . ?
C48 C49 1.386(4) . ?
C48 C53 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.384(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.399(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.621(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.527(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.494(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.400(4) . ?
C60 C65 1.394(4) . ?
C61 C62 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(4) . ?
C63 C64 1.402(4) . ?
C64 C65 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(4) . ?
C66 C71 1.399(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(4) . ?
C68 C69 1.403(4) . ?
C69 C70 1.378(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(4) . ?
C72 C73 1.391(4) . ?
C72 C77 1.386(4) . ?
C73 C74 1.395(4) . ?
C73 C78 1.519(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(4) . ?
C75 C76 1.399(4) . ?
C76 C77 1.388(4) . ?
C76 C130 1.520(4) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.520(4) . ?
C79 C80 1.390(4) . ?
C79 C84 1.398(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.387(4) . ?
C81 C82 1.398(4) . ?
C82 C83 1.388(5) . ?
C82 C91 1.524(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.396(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.511(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.489(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.502(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.527(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.512(4) . ?
C92 C93 1.384(5) . ?
C92 C97 1.398(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.397(5) . ?
C94 C95 1.394(5) . ?
C95 C96 1.383(5) . ?
C95 C104 1.527(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.394(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.505(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.496(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.497(5) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.523(6) . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 C105 1.512(4) . ?
C105 C106 1.393(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.393(4) . ?
C107 C108 1.388(5) . ?
C108 C109 1.389(5) . ?
C108 C117 1.514(4) . ?
C109 H109 0.9500 . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.515(6) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.468(7) . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C114 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 C115 1.579(6) . ?
C115 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C115 C116 1.371(7) . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.519(4) . ?
C118 C119 1.383(4) . ?
C118 C123 1.396(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.395(4) . ?
C120 C121 1.391(4) . ?
C121 C122 1.392(4) . ?
C121 C130 1.523(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(4) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 C125 1.506(5) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C125 C126 1.505(5) . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C127 H12H 0.9900 . ?
C127 H12I 0.9900 . ?
C127 C128 1.509(4) . ?
C128 H12J 0.9900 . ?
C128 H12K 0.9900 . ?
C128 C129 1.521(5) . ?
C129 H12L 0.9800 . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
O29 N5 1.226(5) . ?
O30 N5 1.218(5) . ?
O31 N6 1.220(4) . ?
O32 N6 1.221(4) . ?
O33 C137 1.206(4) . ?
O34 C137 1.333(5) . ?
O34 C138 1.461(5) . ?
O35 C148 1.202(4) . ?
O36 C147 1.462(4) . ?
O36 C148 1.331(4) . ?
O37 N7 1.224(4) . ?
O38 N7 1.221(4) . ?
O39 N8 1.219(4) . ?
O40 N8 1.213(4) . ?
N5 C134 1.468(5) . ?
N6 C132 1.473(4) . ?
N7 C151 1.478(5) . ?
N8 C153 1.477(4) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(5) . ?
C131 C136 1.377(5) . ?
C132 C133 1.358(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.394(5) . ?
C134 C135 1.384(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.380(6) . ?
C136 C137 1.506(5) . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C138 C139 1.495(6) . ?
C139 H13E 0.9900 . ?
C139 H13F 0.9900 . ?
C139 C140 1.532(6) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.517(6) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 C142 1.540(5) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C142 C143 1.513(5) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C143 C144 1.519(5) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C144 C145 1.515(5) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C145 C146 1.522(4) . ?
C146 H14M 0.9900 . ?
C146 H14N 0.9900 . ?
C146 C147 1.502(5) . ?
C147 H14O 0.9900 . ?
C147 H14P 0.9900 . ?
C148 C149 1.494(5) . ?
C149 C150 1.389(5) . ?
C149 C154 1.383(5) . ?
C150 H150 0.9500 . ?
C150 C151 1.380(5) . ?
C151 C152 1.380(5) . ?
C152 H152 0.9500 . ?
C152 C153 1.380(5) . ?
C153 C154 1.376(5) . ?
C154 H154 0.9500 . ?
O41 N9 1.185(8) . ?
O42 N9 1.226(7) . ?
O43 N10 1.237(8) . ?
O44 N10 1.181(10) . ?
O45 C161 1.204(5) . ?
O46 C161 1.318(5) . ?
O46 C162 1.420(6) . ?
O47 C172 1.211(6) . ?
O48 C171 1.478(5) . ?
O48 C172 1.322(6) . ?
O49 N11 1.226(6) . ?
O50 N11 1.238(6) . ?
O51 N12 1.214(7) . ?
O52 N12 1.237(8) . ?
N9 C156 1.462(8) . ?
N10 C158 1.532(9) . ?
N11 C177 1.480(7) . ?
N12 C175 1.474(8) . ?
C155 H155 0.9500 . ?
C155 C156 1.389(7) . ?
C155 C160 1.384(6) . ?
C156 C157 1.354(8) . ?
C157 H157 0.9500 . ?
C157 C158 1.363(9) . ?
C158 C159 1.387(8) . ?
C159 H159 0.9500 . ?
C159 C160 1.394(7) . ?
C160 C161 1.491(6) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C162 C163 1.570(8) . ?
C163 H16E 0.9900 . ?
C163 H16F 0.9900 . ?
C163 C164 1.482(7) . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C164 C165 1.512(7) . ?
C165 H16I 0.9900 . ?
C165 H16J 0.9900 . ?
C165 C166 1.520(6) . ?
C166 H16K 0.9900 . ?
C166 H16L 0.9900 . ?
C166 C167 1.501(6) . ?
C167 H16M 0.9900 . ?
C167 H16N 0.9900 . ?
C167 C168 1.517(6) . ?
C168 H16O 0.9900 . ?
C168 H16P 0.9900 . ?
C168 C169 1.512(6) . ?
C169 H16Q 0.9900 . ?
C169 H16R 0.9900 . ?
C169 C170 1.517(6) . ?
C170 H17D 0.9900 . ?
C170 H17E 0.9900 . ?
C170 C171 1.473(7) . ?
C171 H17F 0.9900 . ?
C171 H17G 0.9900 . ?
C172 C173 1.498(7) . ?
C173 C178 1.382(7) . ?
C173 C174 1.391(7) . ?
C178 H178 0.9500 . ?
C178 C177 1.392(6) . ?
C177 C176 1.362(8) . ?
C176 H176 0.9500 . ?
C176 C175 1.402(8) . ?
C175 C174 1.369(7) . ?
C174 H174 0.9500 . ?
