#------------------------------------------------------------------------------
#$Date: 2021-11-20 00:55:46 +0200 (Sat, 20 Nov 2021) $
#$Revision: 270761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129272.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_7129272
loop_
_publ_author_name
'Xiong, Shenglun'
'He, Qing'
_publ_section_title
;
 Photoresponsive Macrocycles for Selective Binding and Release of Sulfate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05506B
_journal_year                    2021
_chemical_formula_moiety
'4(C32 H28 N6 O4), 3(C H4 O), H2 O, C H3.042 O'
_chemical_formula_sum            'C132 H129.36 N24 O21'
_chemical_formula_weight         2387.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.650(10)
_cell_angle_beta                 90.341(8)
_cell_angle_gamma                90.270(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0498(17)
_cell_length_b                   19.163(3)
_cell_length_c                   29.251(4)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      61.21
_cell_measurement_theta_min      5.12
_cell_volume                     6106.0(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72233
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.841
_diffrn_reflns_theta_max         66.841
_diffrn_reflns_theta_min         1.532
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8693.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             2515
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00304(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         21062
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1025P)²+4.8719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14363
_reflns_number_total             21062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05506b2.cif
_cod_data_source_block           1-trans
_cod_original_cell_volume        6106.1(15)
_cod_database_code               7129272
_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   0.975
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30,H30A,H30B} of C30, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H13H,H13I,H13J} of C132, {H12C,H12D,H12E} of C129, {H13E,
  H13F,H13G} of C130, {H13B,H13C,H13D} of C131, All O(H,H) groups
2. Restrained distances
 N20-N21 = N6-N5
 1.25 with sigma of 0.01
 N6-N5 = N21-N20
 1.25 with sigma of 0.01
 O20-C131 \\sim O20A-C131
 with sigma of 0.02
 N20-N21A \\sim N20A-N21A
 with sigma of 0.02
 N21-N20 \\sim N21A-N20
 with sigma of 0.02
 N21-C119 \\sim N21A-C119
 with sigma of 0.02
 N21-N20 \\sim N21-N20A
 with sigma of 0.02
 N5-N6 \\sim N5-N6A
 with sigma of 0.02
 N5-N6 \\sim N5A-N6
 with sigma of 0.02
 N6-N5A \\sim N6A-N5A
 with sigma of 0.02
 N5-C23 \\sim N5A-C23
 with sigma of 0.02
 N6-C26 \\sim N6A-C26
 with sigma of 0.02
 C26-C27 \\sim C26-C27A
 with sigma of 0.02
 C28-C27 \\sim C28-C27A
 with sigma of 0.02
3. Rigid bond restraints
 C122, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma
of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(N20)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O20A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H30A)=Sof(H30B)=Sof(O20A)=Sof(H20A)=Sof(C133)=Sof(C134)=Sof(H134)=1-FVAR(1)
 Sof(C31)=Sof(H31)=Sof(C26)=Sof(H30)=Sof(H13B)=Sof(H13C)=Sof(H13D)=Sof(O20)=
 Sof(H20)=FVAR(1)
 Sof(N21A)=1-FVAR(2)
 Sof(N21)=FVAR(2)
 Sof(N20A)=1-FVAR(3)
 Sof(N20)=FVAR(3)
 Sof(N5A)=1-FVAR(4)
 Sof(N5)=FVAR(4)
 Sof(N6A)=1-FVAR(5)
 Sof(N6)=FVAR(5)
 Sof(H28A)=Sof(C27A)=Sof(H27A)=1-FVAR(6)
 Sof(H28)=Sof(C27)=Sof(H27)=FVAR(6)
6.a Free rotating group:
 O21(H21A,H21B)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C63(H63A,H63B), C10(H10A,H10B), C9(H9A,H9B), C128(H12A,H12B),
 C83(H83A,H83B), C73(H73A,H73B), C105(H10C,H10D), C54(H54A,H54B), C41(H41A,
 H41B), C19(H19A,H19B), C74(H74A,H74B), C115(H11A,H11B), C64(H64A,H64B),
 C96(H96A,H96B), C106(H10E,H10F), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N19(H19), N17(H17A), N3(H3), N4(H4), N8(H8), N1(H1), N24(H24A),
 N7(H7A), N18(H18), N22(H22A), N12(H12), N13(H13A), N11(H11), N16(H16),
 N23(H23), C94(H94), C124(H124), C21(H21), C113(H113), C52(H52), C86(H86),
 C69(H69), C99(H99), C111(H111), C92(H92), C109(H109), C3(H3A), C79(H79),
 C81(H81), C89(H89), C17(H17), C53(H53), C77(H77), C14(H14), C103(H103), C7(H7),
  C118(H118), C4(H4A), C25(H25), C46(H46), C39(H39), C5(H5), C71(H71), C36(H36),
  C88(H88), C100(H100), C35(H35), C101(H101), C28(H28), C28(H28A), C24(H24),
 C78(H78), C31(H31), C13(H13), C95(H95), C57(H57), C47(H47), C121(H121),
 C61(H61), C50(H50), C49(H49), C58(H58), C126(H126), C91(H91), C117(H117),
 C15(H15), C120(H120), C68(H68), C22(H22), C30(H30), C85(H85), C110(H110),
 C67(H67), C27(H27), C43(H43), C37(H37), C44(H44), C59(H59), C127(H127),
 C123(H123), C27A(H27A), C134(H134)
6.d Idealised Me refined as rotating group:
 C129(H12C,H12D,H12E), C132(H13H,H13I,H13J), C130(H13E,H13F,H13G), C131(H13B,
 H13C,H13D)
6.e Idealised tetrahedral OH refined as rotating group:
 O17(H17B), O18(H18A), O19(H19C), O20(H20), O20A(H20A)
;
_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
O10 O -0.2923(2) 0.65196(13) -0.15715(9) 0.0401(6) Uani 1 1 d . . . . .
O17 O -0.0531(4) 0.8813(2) 0.02694(16) 0.0901(11) Uani 1 1 d . U . . .
H17B H -0.007453 0.846185 0.020311 0.135 Uiso 1 1 calc R U . . .
O18 O 0.0121(3) 0.61469(16) -0.04380(10) 0.0533(7) Uani 1 1 d . . . . .
H18A H 0.046685 0.623256 -0.017792 0.080 Uiso 1 1 calc R U . . .
O9 O 0.1280(2) 0.58256(13) 0.21279(9) 0.0433(6) Uani 1 1 d . . . . .
O7 O 0.3756(2) 0.49194(14) 0.28734(9) 0.0482(7) Uani 1 1 d . . . . .
O6 O 0.7795(2) 0.71311(13) 0.65474(9) 0.0410(6) Uani 1 1 d . . . . .
O12 O 0.1403(2) 0.67068(16) 0.03404(9) 0.0519(7) Uani 1 1 d . . . . .
O11 O 0.2645(2) 0.73575(14) -0.14012(9) 0.0451(6) Uani 1 1 d . . . . .
O19 O 0.4813(3) 0.62996(18) 0.55265(11) 0.0652(8) Uani 1 1 d . . . . .
H19C H 0.455554 0.630332 0.525619 0.098 Uiso 1 1 calc R U . . .
O15 O -0.4251(2) 0.75745(13) 0.03396(8) 0.0394(6) Uani 1 1 d . . . . .
O2 O 0.5774(3) 0.87759(15) 0.55944(9) 0.0496(7) Uani 1 1 d . . . . .
O5 O 0.2148(2) 0.78364(14) 0.66204(9) 0.0417(6) Uani 1 1 d . . . . .
O4 O 0.5084(3) 0.73546(14) 0.29268(11) 0.0547(7) Uani 1 1 d . . . . .
O14 O -0.0932(2) 0.86420(15) -0.06705(9) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.9110(2) 0.73793(16) 0.45445(10) 0.0517(7) Uani 1 1 d . . . . .
O13 O 0.2153(2) 0.94903(14) -0.21039(9) 0.0435(6) Uani 1 1 d . . . . .
O8 O 0.4035(3) 0.66585(19) 0.47170(10) 0.0645(9) Uani 1 1 d . . . . .
O16 O -0.0247(2) 0.81507(14) 0.19389(10) 0.0473(6) Uani 1 1 d . . . . .
O1 O 0.2862(2) 1.03754(13) 0.69920(9) 0.0433(6) Uani 1 1 d . . . . .
O21 O 0.9681(3) 0.8036(2) 0.64832(17) 0.0902(12) Uani 1 1 d G . . . .
H21A H 0.912277 0.774762 0.654803 0.135 Uiso 1 1 d G U . . .
H21B H 1.032277 0.792345 0.662816 0.135 Uiso 1 1 d G U . . .
N21 N 0.3206(5) 0.9784(4) 0.0705(2) 0.0400(19) Uani 0.677(17) 1 d D U P A 1
N2 N 0.7082(3) 0.80496(17) 0.58775(11) 0.0424(7) Uani 1 1 d . . . . .
H2 H 0.728919 0.784134 0.611235 0.051 Uiso 1 1 calc R U . . .
N14 N -0.3078(3) 0.52669(16) 0.04820(11) 0.0405(7) Uani 1 1 d . . . . .
N5 N 0.1701(5) 0.9498(4) 0.4368(3) 0.044(2) Uani 0.618(18) 1 d D U P B 1
N19 N 0.2938(3) 0.87338(17) -0.16601(11) 0.0419(7) Uani 1 1 d . . . . .
H19 H 0.286813 0.830325 -0.159550 0.050 Uiso 1 1 calc R U . . .
N17 N 0.1343(3) 0.71704(17) -0.08333(10) 0.0413(7) Uani 1 1 d . . . . .
H17A H 0.065387 0.697302 -0.077371 0.050 Uiso 1 1 calc R U . . .
N3 N 0.7083(3) 0.75320(18) 0.46142(11) 0.0455(8) Uani 1 1 d . . . . .
H3 H 0.640700 0.764377 0.448423 0.055 Uiso 1 1 calc R U . . .
N4 N 0.5427(3) 0.84851(16) 0.28350(10) 0.0380(7) Uani 1 1 d . . . . .
H4 H 0.596767 0.882571 0.284321 0.046 Uiso 1 1 calc R U . . .
N8 N 0.7735(2) 0.60689(16) 0.67791(10) 0.0355(6) Uani 1 1 d . . . . .
H8 H 0.732814 0.577482 0.692217 0.043 Uiso 1 1 calc R U . . .
N1 N 0.1904(2) 0.93653(16) 0.66818(10) 0.0371(7) Uani 1 1 d . . . . .
H1 H 0.192608 0.890076 0.665062 0.045 Uiso 1 1 calc R U . . .
N24 N -0.2285(3) 0.77979(17) -0.09756(10) 0.0395(7) Uani 1 1 d . . . . .
H24A H -0.254670 0.750963 -0.122300 0.047 Uiso 1 1 calc R U . . .
N7 N 0.3191(3) 0.72534(17) 0.60085(10) 0.0405(7) Uani 1 1 d . . . . .
H7A H 0.386388 0.702425 0.592576 0.049 Uiso 1 1 calc R U . . .
N18 N 0.3160(3) 0.72527(16) 0.02282(10) 0.0387(7) Uani 1 1 d . . . . .
H18 H 0.378080 0.750413 0.035503 0.046 Uiso 1 1 calc R U . . .
N15 N -0.3718(3) 0.56806(16) 0.02967(11) 0.0399(7) Uani 1 1 d . . . . .
N10 N 0.8117(3) 0.50186(17) 0.44066(11) 0.0424(7) Uani 1 1 d . . . . .
N22 N -0.0526(3) 0.93241(17) 0.21644(10) 0.0384(7) Uani 1 1 d . . . . .
H22A H -0.103946 0.967815 0.219559 0.046 Uiso 1 1 calc R U . . .
N12 N 0.2578(3) 0.74883(17) 0.48184(11) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.196221 0.768524 0.469747 0.053 Uiso 1 1 calc R U . . .
N13 N 0.0058(3) 0.67529(16) 0.20936(10) 0.0384(7) Uani 1 1 d . . . . .
H13A H 0.002792 0.720126 0.206222 0.046 Uiso 1 1 calc R U . . .
N9 N 0.8701(3) 0.55320(16) 0.46226(10) 0.0390(7) Uani 1 1 d . . . . .
N11 N 0.4983(3) 0.58667(16) 0.28852(10) 0.0370(7) Uani 1 1 d . . . . .
H11 H 0.501373 0.633151 0.291964 0.044 Uiso 1 1 calc R U . . .
N20 N 0.3644(5) 0.9252(3) 0.0451(2) 0.0377(17) Uani 0.653(14) 1 d D U P A 1
N16 N -0.2813(3) 0.53415(15) -0.18089(10) 0.0360(6) Uani 1 1 d . . . . .
H16 H -0.238153 0.498095 -0.194404 0.043 Uiso 1 1 calc R U . . .
N23 N -0.2235(3) 0.77203(17) 0.02725(10) 0.0385(7) Uani 1 1 d . . . . .
H23 H -0.155768 0.787550 0.041493 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1315(5) 0.9022(3) 0.4575(2) 0.042(2) Uani 0.603(15) 1 d D U P B 1
C40 C 0.7245(3) 0.66881(19) 0.67346(12) 0.0345(8) Uani 1 1 d . . . . .
C32 C 0.0808(3) 0.9691(2) 0.65359(13) 0.0432(9) Uani 1 1 d . . . . .
H32A H 0.077110 1.019311 0.668560 0.052 Uiso 1 1 calc R U . . .
H32B H 0.008428 0.944274 0.662787 0.052 Uiso 1 1 calc R U . . .
C94 C -0.1490(4) 0.5395(2) 0.15954(14) 0.0480(10) Uani 1 1 d . . . . .
H94 H -0.096495 0.510580 0.174006 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5666(3) 0.87392(18) 0.63995(12) 0.0331(7) Uani 1 1 d . . . . .
C63 C 0.2958(4) 0.7759(2) 0.52907(13) 0.0434(9) Uani 1 1 d . . . . .
H63A H 0.274651 0.826674 0.536781 0.052 Uiso 1 1 calc R U . . .
H63B H 0.384805 0.771989 0.531523 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5997(3) 0.68505(18) 0.69189(12) 0.0344(7) Uani 1 1 d . . . . .
C124 C 0.3283(4) 0.9822(2) -0.07263(16) 0.0524(10) Uani 1 1 d . . . . .
H124 H 0.287193 1.014492 -0.088499 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3988(3) 0.72704(18) 0.67792(12) 0.0331(7) Uani 1 1 d . . . . .
C48 C 0.7818(3) 0.5105(2) 0.39397(13) 0.0407(8) Uani 1 1 d . . . . .
C60 C 0.2697(3) 0.66729(19) 0.40847(12) 0.0380(8) Uani 1 1 d . . . . .
C62 C 0.3150(3) 0.6941(2) 0.45622(13) 0.0418(9) Uani 1 1 d . . . . .
C84 C -0.4134(3) 0.52825(19) -0.11509(13) 0.0358(8) Uani 1 1 d . . . . .
C21 C 0.3168(4) 0.9480(2) 0.32687(15) 0.0502(10) Uani 1 1 d . . . . .
H21 H 0.347450 0.984328 0.311618 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8964(3) 0.57350(19) 0.60724(12) 0.0363(8) Uani 1 1 d . . . . .
C65 C 0.1089(3) 0.63990(18) 0.20068(11) 0.0333(7) Uani 1 1 d . . . . .
C56 C 0.3128(3) 0.60038(19) 0.33204(12) 0.0363(8) Uani 1 1 d . . . . .
C113 C -0.2122(3) 0.82388(19) 0.12552(12) 0.0359(8) Uani 1 1 d . . . . .
H113 H -0.143073 0.798172 0.113228 0.043 Uiso 1 1 calc R U . . .
C107 C -0.3270(3) 0.78007(18) 0.05067(12) 0.0336(7) Uani 1 1 d . . . . .
C52 C 0.7554(3) 0.5809(2) 0.33429(13) 0.0442(9) Uani 1 1 d . . . . .
H52 H 0.772034 0.622845 0.322059 0.053 Uiso 1 1 calc R U . . .
C86 C -0.4536(3) 0.5964(2) -0.03984(13) 0.0400(8) Uani 1 1 d . . . . .
H86 H -0.488243 0.636848 -0.021448 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7049(4) 0.7347(2) 0.50800(13) 0.0469(9) Uani 1 1 d . . . . .
H10A H 0.740869 0.687215 0.507038 0.056 Uiso 1 1 calc R U . . .
H10B H 0.619515 0.732063 0.517664 0.056 Uiso 1 1 calc R U . . .
C69 C 0.3838(3) 0.71291(19) 0.11802(13) 0.0389(8) Uani 1 1 d . . . . .
H69 H 0.446385 0.726215 0.099017 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0305(3) 0.8292(2) -0.23289(13) 0.0414(8) Uani 1 1 d . . . . .
H99 H 0.067264 0.832203 -0.261767 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4028(3) 0.93280(18) 0.68557(12) 0.0339(7) Uani 1 1 d . . . . .
C9 C 0.7730(3) 0.7879(2) 0.54395(13) 0.0470(9) Uani 1 1 d . . . . .
H9A H 0.853171 0.768221 0.549913 0.056 Uiso 1 1 calc R U . . .
H9B H 0.786638 0.831923 0.531170 0.056 Uiso 1 1 calc R U . . .
C111 C -0.3096(3) 0.90006(18) 0.18847(12) 0.0347(7) Uani 1 1 d . . . . .
H111 H -0.306749 0.927319 0.218748 0.042 Uiso 1 1 calc R U . . .
C92 C -0.2539(4) 0.6480(2) 0.16048(14) 0.0490(10) Uani 1 1 d . . . . .
H92 H -0.274610 0.694120 0.175689 0.059 Uiso 1 1 calc R U . . .
C109 C -0.4206(3) 0.85642(18) 0.11797(12) 0.0348(8) Uani 1 1 d . . . . .
H109 H -0.493320 0.854405 0.100323 0.042 Uiso 1 1 calc R U . . .
C87 C -0.3923(3) 0.54700(19) -0.01853(12) 0.0365(8) Uani 1 1 d . . . . .
C75 C 0.1720(3) 0.70727(19) -0.12752(13) 0.0384(8) Uani 1 1 d . . . . .
C3 C 0.4646(3) 0.92631(19) 0.72613(12) 0.0373(8) Uani 1 1 d . . . . .
H3A H 0.430740 0.944629 0.755433 0.045 Uiso 1 1 calc R U . . .
C108 C -0.3186(3) 0.82061(18) 0.09920(12) 0.0332(7) Uani 1 1 d . . . . .
C79 C -0.0525(3) 0.5739(2) -0.22684(12) 0.0380(8) Uani 1 1 d . . . . .
H79 H -0.100771 0.543489 -0.248750 0.046 Uiso 1 1 calc R U . . .
C81 C -0.0282(3) 0.64807(18) -0.15239(12) 0.0348(7) Uani 1 1 d . . . . .
H81 H -0.061202 0.669095 -0.123455 0.042 Uiso 1 1 calc R U . . .
C128 C 0.4016(3) 0.9148(2) -0.14899(13) 0.0435(9) Uani 1 1 d . . . . .
H12A H 0.402238 0.960104 -0.161044 0.052 Uiso 1 1 calc R U . . .
H12B H 0.475480 0.888278 -0.159899 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6179(3) 0.85181(19) 0.59268(12) 0.0381(8) Uani 1 1 d . . . . .
C89 C -0.3579(3) 0.4773(2) -0.09321(14) 0.0424(9) Uani 1 1 d . . . . .
H89 H -0.326796 0.435707 -0.111568 0.051 Uiso 1 1 calc R U . . .
C102 C -0.0801(3) 0.82151(18) -0.14807(12) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.6977(3) 0.7702(2) 0.36570(13) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.626247 0.753387 0.378215 0.049 Uiso 1 1 calc R U . . .
C1 C 0.2871(3) 0.97312(19) 0.68594(12) 0.0346(8) Uani 1 1 d . . . . .
C45 C 0.8845(3) 0.55304(19) 0.51057(12) 0.0362(8) Uani 1 1 d . . . . .
C83 C -0.4061(3) 0.52208(19) -0.16697(12) 0.0379(8) Uani 1 1 d . . . . .
H83A H -0.433403 0.474320 -0.181832 0.045 Uiso 1 1 calc R U . . .
H83B H -0.460208 0.557304 -0.177516 0.045 Uiso 1 1 calc R U . . .
C73 C 0.3001(3) 0.7129(2) -0.02754(13) 0.0407(8) Uani 1 1 d . . . . .
H73A H 0.279974 0.662345 -0.038052 0.049 Uiso 1 1 calc R U . . .
H73B H 0.377671 0.722794 -0.042023 0.049 Uiso 1 1 calc R U . . .
C112 C -0.2067(3) 0.86438(18) 0.16946(12) 0.0342(7) Uani 1 1 d . . . . .
C53 C 0.8061(3) 0.5721(2) 0.37629(13) 0.0446(9) Uani 1 1 d . . . . .
H53 H 0.856990 0.607830 0.392933 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2670(3) 0.70054(18) 0.09986(12) 0.0350(8) Uani 1 1 d . . . . .
C77 C 0.1391(3) 0.6304(2) -0.20483(13) 0.0425(9) Uani 1 1 d . . . . .
H77 H 0.220593 0.639595 -0.212217 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2027(3) 0.67253(18) 0.17368(12) 0.0336(7) Uani 1 1 d . . . . .
C11 C 0.8129(3) 0.7535(2) 0.43816(14) 0.0423(9) Uani 1 1 d . . . . .
C98 C 0.0876(3) 0.85717(18) -0.19160(12) 0.0358(8) Uani 1 1 d . . . . .
C14 C 0.9079(4) 0.8143(2) 0.32768(15) 0.0516(10) Uani 1 1 d . . . . .
H14 H 0.980661 0.828299 0.314557 0.062 Uiso 1 1 calc R U . . .
C103 C 0.0334(3) 0.85298(19) -0.14942(13) 0.0376(8) Uani 1 1 d . . . . .
H103 H 0.073973 0.871725 -0.121286 0.045 Uiso 1 1 calc R U . . .
C80 C -0.1013(3) 0.60529(18) -0.18464(11) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.4536(3) 0.90608(18) 0.64278(12) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.410511 0.909870 0.615113 0.041 Uiso 1 1 calc R U . . .
C118 C 0.2435(4) 1.0204(3) 0.14304(16) 0.0544(11) Uani 1 1 d . . . . .
H118 H 0.258718 1.065536 0.134791 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5770(3) 0.8927(2) 0.72360(13) 0.0397(8) Uani 1 1 d . . . . .
H4A H 0.618562 0.887248 0.751290 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2831(4) 0.8254(2) 0.32835(16) 0.0525(10) Uani 1 1 d . . . . .
H25 H 0.289235 0.777018 0.314466 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5741(3) 0.78854(19) 0.29750(12) 0.0386(8) Uani 1 1 d . . . . .
C46 C 0.9457(3) 0.6113(2) 0.53481(12) 0.0386(8) Uani 1 1 d . . . . .
H46 H 0.982624 0.644524 0.518493 0.046 Uiso 1 1 calc R U . . .
C90 C -0.2749(3) 0.5545(2) 0.09491(13) 0.0384(8) Uani 1 1 d . . . . .
C39 C 0.5142(3) 0.70623(17) 0.66210(12) 0.0323(7) Uani 1 1 d . . . . .
H39 H 0.534390 0.706539 0.630615 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6279(3) 0.86733(19) 0.68106(12) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.704939 0.845300 0.679671 0.044 Uiso 1 1 calc R U . . .
C71 C 0.1758(3) 0.68174(18) 0.12852(12) 0.0353(8) Uani 1 1 d . . . . .
H71 H 0.095166 0.675227 0.117124 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4562(3) 0.7068(2) 0.75423(13) 0.0419(8) Uani 1 1 d . . . . .
H36 H 0.436428 0.707290 0.785841 0.050 Uiso 1 1 calc R U . . .
C88 C -0.3473(3) 0.4858(2) -0.04548(13) 0.0400(8) Uani 1 1 d . . . . .
H88 H -0.309760 0.450371 -0.031214 0.048 Uiso 1 1 calc R U . . .
C105 C -0.2877(3) 0.7801(2) -0.05332(12) 0.0393(8) Uani 1 1 d . . . . .
H10C H -0.369969 0.759712 -0.059036 0.047 Uiso 1 1 calc R U . . .
H10D H -0.296419 0.829724 -0.037528 0.047 Uiso 1 1 calc R U . . .
C55 C 0.3977(3) 0.55591(19) 0.30058(12) 0.0368(8) Uani 1 1 d . . . . .
C100 C -0.0817(4) 0.7965(2) -0.23133(13) 0.0444(9) Uani 1 1 d . . . . .
H100 H -0.121344 0.776798 -0.259492 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6039(3) 0.5461(2) 0.26978(12) 0.0413(8) Uani 1 1 d . . . . .
H54A H 0.652363 0.574077 0.250907 0.050 Uiso 1 1 calc R U . . .
H54B H 0.577295 0.501867 0.249601 0.050 Uiso 1 1 calc R U . . .
C72 C 0.2363(3) 0.69844(19) 0.04985(13) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.3714(3) 0.7283(2) 0.72448(13) 0.0389(8) Uani 1 1 d . . . . .
H35 H 0.294088 0.743918 0.735876 0.047 Uiso 1 1 calc R U . . .
C125 C 0.3996(3) 0.9290(2) -0.09714(13) 0.0414(9) Uani 1 1 d . . . . .
C41 C 0.8943(3) 0.5865(2) 0.65943(12) 0.0391(8) Uani 1 1 d . . . . .
H41A H 0.920220 0.543071 0.670785 0.047 Uiso 1 1 calc R U . . .
H41B H 0.952947 0.624633 0.671268 0.047 Uiso 1 1 calc R U . . .
C101 C -0.1366(3) 0.79204(19) -0.18951(13) 0.0387(8) Uani 1 1 d . . . . .
H101 H -0.212709 0.768926 -0.189082 0.046 Uiso 1 1 calc R U . . .
C104 C -0.1341(3) 0.82310(19) -0.10106(13) 0.0386(8) Uani 1 1 d . . . . .
C19 C 0.4194(3) 0.8592(2) 0.26665(13) 0.0419(9) Uani 1 1 d . . . . .
H19A H 0.390690 0.815323 0.246625 0.050 Uiso 1 1 calc R U . . .
H19B H 0.420180 0.897632 0.247893 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1514(4) 1.0118(3) 0.58148(17) 0.0635(13) Uani 1 1 d D . . . .
H28 H 0.187723 1.052930 0.598932 0.076 Uiso 0.76(3) 1 calc R U P C 1
H28A H 0.183798 1.047187 0.605085 0.076 Uiso 0.24(3) 1 calc R U P C 2
C82 C -0.2324(3) 0.59848(19) -0.17346(11) 0.0345(8) Uani 1 1 d . . . . .
C24 C 0.2229(4) 0.8444(3) 0.36997(18) 0.0666(14) Uani 1 1 d . . . . .
H24 H 0.188476 0.808507 0.384720 0.080 Uiso 1 1 calc R U . . .
C78 C 0.0675(3) 0.5873(2) -0.23663(13) 0.0431(9) Uani 1 1 d . . . . .
H78 H 0.100632 0.566562 -0.265612 0.052 Uiso 1 1 calc R U . . .
C74 C 0.2007(3) 0.7584(2) -0.04455(14) 0.0420(9) Uani 1 1 d . . . . .
H74A H 0.144217 0.774959 -0.018902 0.050 Uiso 1 1 calc R U . . .
H74B H 0.237625 0.800513 -0.054547 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0392(7) 0.8860(5) 0.5274(3) 0.0479(19) Uani 0.681(13) 1 d . U P B 1
H31 H 0.001479 0.844458 0.511078 0.057 Uiso 0.681(13) 1 calc R U P B 1
C13 C 0.9098(4) 0.7961(2) 0.37113(14) 0.0467(9) Uani 1 1 d . . . . .
H13 H 0.983694 0.798567 0.388083 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1089(8) 0.9295(6) 0.5060(3) 0.0446(19) Uani 0.681(13) 1 d . U P B 1
C115 C 0.0715(3) 0.9445(2) 0.23517(13) 0.0442(9) Uani 1 1 d . . . . .
H11A H 0.095867 0.904519 0.250650 0.053 Uiso 1 1 calc R U . . .
H11B H 0.074176 0.988370 0.258456 0.053 Uiso 1 1 calc R U . . .
C129 C 0.0125(6) 0.9381(4) 0.0494(2) 0.101(2) Uani 1 1 d . . . . .
H12C H 0.095598 0.935490 0.037706 0.152 Uiso 1 1 calc R U . . .
H12D H 0.013603 0.937073 0.082778 0.152 Uiso 1 1 calc R U . . .
H12E H -0.024807 0.982127 0.043696 0.152 Uiso 1 1 calc R U . . .
C95 C -0.1990(4) 0.5128(2) 0.11676(15) 0.0490(10) Uani 1 1 d . . . . .
H95 H -0.181381 0.465800 0.102307 0.059 Uiso 1 1 calc R U . . .
C76 C 0.0926(3) 0.66049(19) -0.16190(12) 0.0353(8) Uani 1 1 d . . . . .
C64 C 0.2355(3) 0.7354(2) 0.56415(13) 0.0439(9) Uani 1 1 d . . . . .
H64A H 0.164248 0.762029 0.577794 0.053 Uiso 1 1 calc R U . . .
H64B H 0.207017 0.688635 0.547877 0.053 Uiso 1 1 calc R U . . .
C97 C 0.2057(3) 0.89697(18) -0.19070(12) 0.0358(8) Uani 1 1 d . . . . .
C57 C 0.1911(3) 0.6050(2) 0.32018(13) 0.0418(9) Uani 1 1 d . . . . .
H57 H 0.163152 0.583412 0.290342 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9530(3) 0.6209(2) 0.58261(13) 0.0401(8) Uani 1 1 d . . . . .
H47 H 0.996932 0.660159 0.598919 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0838(3) 0.9638(2) 0.60155(14) 0.0470(9) Uani 1 1 d . . . . .
C114 C -0.0882(3) 0.86825(19) 0.19471(12) 0.0366(8) Uani 1 1 d . . . . .
C121 C 0.2054(3) 0.8902(2) 0.16901(16) 0.0480(10) Uani 1 1 d . . . . .
H121 H 0.195970 0.845238 0.178214 0.058 Uiso 1 1 calc R U . . .
C61 C 0.3527(3) 0.63221(19) 0.37600(12) 0.0365(8) Uani 1 1 d . . . . .
H61 H 0.435830 0.630283 0.384117 0.044 Uiso 1 1 calc R U . . .
C119 C 0.2822(3) 0.9609(2) 0.11504(14) 0.0478(10) Uani 1 1 d D . . . .
C116 C 0.1577(3) 0.9508(2) 0.19628(13) 0.0378(8) Uani 1 1 d . . . . .
C50 C 0.6628(4) 0.4666(2) 0.32669(14) 0.0475(9) Uani 1 1 d . . . . .
H50 H 0.615419 0.429734 0.309440 0.057 Uiso 1 1 calc R U . . .
C96 C -0.1032(3) 0.6409(2) 0.22407(12) 0.0400(8) Uani 1 1 d . . . . .
H96A H -0.153959 0.676312 0.243595 0.048 Uiso 1 1 calc R U . . .
H96B H -0.079740 0.604308 0.242637 0.048 Uiso 1 1 calc R U . . .
C49 C 0.7132(4) 0.4572(2) 0.36852(15) 0.0506(10) Uani 1 1 d . . . . .
H49 H 0.700721 0.413961 0.379739 0.061 Uiso 1 1 calc R U . . .
C106 C -0.2190(3) 0.7384(2) -0.02112(12) 0.0396(8) Uani 1 1 d . . . . .
H10E H -0.254211 0.690220 -0.024205 0.047 Uiso 1 1 calc R U . . .
H10F H -0.133425 0.733638 -0.030948 0.047 Uiso 1 1 calc R U . . .
C58 C 0.1106(4) 0.6410(2) 0.35171(14) 0.0467(9) Uani 1 1 d . . . . .
H58 H 0.028245 0.644853 0.343016 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6798(3) 0.52861(19) 0.30954(12) 0.0371(8) Uani 1 1 d . . . . .
C126 C 0.4615(4) 0.8840(3) -0.07201(16) 0.0543(11) Uani 1 1 d . . . . .
H126 H 0.513643 0.848944 -0.087998 0.065 Uiso 1 1 calc R U . . .
C93 C -0.1734(3) 0.6073(2) 0.18179(12) 0.0384(8) Uani 1 1 d . . . . .
C91 C -0.3038(4) 0.6219(2) 0.11733(15) 0.0522(10) Uani 1 1 d . . . . .
H91 H -0.358042 0.650221 0.103114 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3345(3) 0.8781(2) 0.30723(13) 0.0381(8) Uani 1 1 d . . . . .
C117 C 0.1822(4) 1.0155(2) 0.18350(16) 0.0523(10) Uani 1 1 d . . . . .
H117 H 0.156340 1.057569 0.202863 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8001(3) 0.8122(2) 0.30282(14) 0.0447(9) Uani 1 1 d . . . . .
H15 H 0.798623 0.825221 0.272878 0.054 Uiso 1 1 calc R U . . .
C120 C 0.2659(4) 0.8961(2) 0.12876(17) 0.0579(12) Uani 1 1 d . . . . .
H120 H 0.296926 0.854794 0.110121 0.069 Uiso 1 1 calc R U . . .
C68 C 0.4092(3) 0.7060(2) 0.16319(13) 0.0419(9) Uani 1 1 d . . . . .
H68 H 0.488360 0.716132 0.175416 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2559(4) 0.9663(3) 0.36788(16) 0.0584(11) Uani 1 1 d . . . . .
H22 H 0.244309 1.014738 0.380553 0.070 Uiso 1 1 calc R U . . .
C132 C 0.5488(7) 0.5714(4) 0.5532(3) 0.111(2) Uani 1 1 d . U . . .
H13H H 0.592565 0.559854 0.523853 0.167 Uiso 1 1 calc R U . . .
H13I H 0.495735 0.531656 0.557026 0.167 Uiso 1 1 calc R U . . .
H13J H 0.606818 0.580119 0.578967 0.167 Uiso 1 1 calc R U . . .
C23 C 0.2119(4) 0.9146(3) 0.39047(15) 0.0596(12) Uani 1 1 d D . . . .
C33 C 0.3029(3) 0.74776(18) 0.64597(12) 0.0338(7) Uani 1 1 d . . . . .
C30 C 0.0278(4) 0.9062(3) 0.57300(16) 0.0618(12) Uani 1 1 d . . . . .
H30 H -0.024617 0.878057 0.588156 0.074 Uiso 0.681(13) 1 calc R U P B 1
H30A H -0.061014 0.907558 0.577164 0.074 Uiso 0.319(13) 1 calc R U P B 2
H30B H 0.058476 0.860789 0.580302 0.074 Uiso 0.319(13) 1 calc R U P B 2
C12 C 0.8045(3) 0.7742(2) 0.39062(13) 0.0412(8) Uani 1 1 d . . . . .
C85 C -0.4641(3) 0.5869(2) -0.08749(13) 0.0402(8) Uani 1 1 d . . . . .
H85 H -0.506495 0.620764 -0.101630 0.048 Uiso 1 1 calc R U . . .
C110 C -0.4160(3) 0.89514(19) 0.16252(12) 0.0362(8) Uani 1 1 d . . . . .
H110 H -0.486566 0.918587 0.175457 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6940(3) 0.79080(19) 0.32230(13) 0.0382(8) Uani 1 1 d . . . . .
C130 C -0.0693(5) 0.5582(3) -0.0445(2) 0.0810(17) Uani 1 1 d . . . . .
H13E H -0.122015 0.554840 -0.071881 0.122 Uiso 1 1 calc R U . . .
H13F H -0.118584 0.566207 -0.016424 0.122 Uiso 1 1 calc R U . . .
H13G H -0.024142 0.514010 -0.045819 0.122 Uiso 1 1 calc R U . . .
C67 C 0.3199(3) 0.68434(19) 0.19094(13) 0.0389(8) Uani 1 1 d . . . . .
H67 H 0.338765 0.677585 0.221617 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1616(9) 0.9936(9) 0.5318(3) 0.056(3) Uani 0.76(3) 1 d D U P B 1
H27 H 0.204347 1.024781 0.515451 0.068 Uiso 0.76(3) 1 calc R U P C 1
C43 C 0.8397(3) 0.5140(2) 0.58247(13) 0.0415(8) Uani 1 1 d . . . . .
H43 H 0.804543 0.480287 0.598840 0.050 Uiso 1 1 calc R U . . .
C131 C 0.4977(6) 0.9154(4) 0.4454(2) 0.096(2) Uani 1 1 d D . . . .
H13B H 0.459667 0.903884 0.414709 0.145 Uiso 0.681(13) 1 calc R U P B 1
H13C H 0.577610 0.936594 0.442500 0.145 Uiso 0.681(13) 1 calc R U P B 1
H13D H 0.446962 0.948976 0.465680 0.145 Uiso 0.681(13) 1 calc R U P B 1
C37 C 0.5696(3) 0.6846(2) 0.73815(13) 0.0395(8) Uani 1 1 d . . . . .
H37 H 0.626937 0.669111 0.758564 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8332(3) 0.5027(2) 0.53445(13) 0.0411(8) Uani 1 1 d . . . . .
H44 H 0.794607 0.461488 0.518018 0.049 Uiso 1 1 calc R U . . .
C59 C 0.1490(3) 0.6716(2) 0.39596(13) 0.0420(8) Uani 1 1 d . . . . .
H59 H 0.092793 0.695375 0.417533 0.050 Uiso 1 1 calc R U . . .
O20 O 0.5109(6) 0.8522(3) 0.46486(18) 0.0644(17) Uani 0.681(13) 1 d D U P B 1
H20 H 0.522147 0.862901 0.493610 0.097 Uiso 0.681(13) 1 calc R U P B 1
O20A O 0.5661(12) 0.8753(6) 0.4658(4) 0.056(4) Uani 0.319(13) 1 d D U P B 2
H20A H 0.624385 0.899252 0.478803 0.084 Uiso 0.319(13) 1 calc R U P B 2
N21A N 0.3396(9) 0.9329(6) 0.0700(4) 0.038(4) Uani 0.323(17) 1 d D . P A 2
N20A N 0.3151(9) 0.9814(5) 0.0468(5) 0.042(4) Uani 0.347(14) 1 d . . P A 2
C122 C 0.3775(5) 0.9390(4) -0.00129(17) 0.0754(17) Uani 1 1 d . U . . .
C127 C 0.3177(4) 0.9877(3) -0.02456(19) 0.0739(15) Uani 1 1 d . U . . .
H127 H 0.270211 1.024228 -0.007605 0.089 Uiso 1 1 calc R U . . .
C123 C 0.4488(4) 0.8891(3) -0.02519(18) 0.0707(16) Uani 1 1 d . . . . .
H123 H 0.490760 0.857092 -0.009286 0.085 Uiso 1 1 calc R U . . .
N5A N 0.1602(8) 0.9022(7) 0.4348(4) 0.049(4) Uani 0.382(18) 1 d D . P B 2
N6A N 0.1734(8) 0.9629(6) 0.4610(4) 0.052(4) Uani 0.397(15) 1 d . . P B 2
C27A C 0.1867(15) 1.0250(15) 0.5394(7) 0.036(7) Uani 0.24(3) 1 d D U P B 2
H27A H 0.231748 1.063856 0.531938 0.043 Uiso 0.24(3) 1 calc R U P C 2
C133 C 0.1383(11) 0.9653(9) 0.5093(5) 0.029(3) Uani 0.319(13) 1 d . . P B 2
C134 C 0.0620(13) 0.9146(8) 0.5219(5) 0.037(3) Uani 0.319(13) 1 d . . P B 2
H134 H 0.026651 0.881773 0.497461 0.045 Uiso 0.319(13) 1 calc R U P 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C129 O17 H17B 109.5 . . ?
C130 O18 H18A 109.5 . . ?
C132 O19 H19C 109.5 . . ?
H21A O21 H21B 104.5 . . ?
N20 N21 C119 110.9(6) . . ?
C9 N2 H2 119.5 . . ?
C8 N2 H2 119.5 . . ?
C8 N2 C9 121.0(3) . . ?
N15 N14 C90 113.1(3) . . ?
N6 N5 C23 107.0(7) . . ?
C128 N19 H19 118.0 . . ?
C97 N19 H19 118.0 . . ?
C97 N19 C128 124.0(3) . . ?
C75 N17 H17A 118.0 . . ?
C75 N17 C74 124.1(3) . . ?
C74 N17 H17A 118.0 . . ?
C10 N3 H3 119.4 . . ?
C11 N3 H3 119.4 . . ?
C11 N3 C10 121.2(3) . . ?
C18 N4 H4 119.3 . . ?
C18 N4 C19 121.4(3) . . ?
C19 N4 H4 119.3 . . ?
C40 N8 H8 119.2 . . ?
C40 N8 C41 121.5(3) . . ?
C41 N8 H8 119.2 . . ?
C32 N1 H1 118.2 . . ?
C1 N1 H1 118.2 . . ?
C1 N1 C32 123.7(3) . . ?
C105 N24 H24A 119.7 . . ?
C104 N24 H24A 119.7 . . ?
C104 N24 C105 120.6(3) . . ?
C64 N7 H7A 117.1 . . ?
C33 N7 H7A 117.1 . . ?
C33 N7 C64 125.7(3) . . ?
C73 N18 H18 119.8 . . ?
C72 N18 H18 119.8 . . ?
C72 N18 C73 120.3(3) . . ?
N14 N15 C87 115.0(3) . . ?
N9 N10 C48 112.8(3) . . ?
C115 N22 H22A 119.5 . . ?
C114 N22 H22A 119.5 . . ?
C114 N22 C115 121.0(3) . . ?
C63 N12 H12 119.4 . . ?
C62 N12 H12 119.4 . . ?
C62 N12 C63 121.1(3) . . ?
C65 N13 H13A 119.4 . . ?
C65 N13 C96 121.3(3) . . ?
C96 N13 H13A 119.4 . . ?
N10 N9 C45 115.1(3) . . ?
C55 N11 H11 118.8 . . ?
C55 N11 C54 122.5(3) . . ?
C54 N11 H11 118.8 . . ?
N21 N20 C122 109.9(6) . . ?
C83 N16 H16 119.4 . . ?
C82 N16 H16 119.4 . . ?
C82 N16 C83 121.2(3) . . ?
C107 N23 H23 119.0 . . ?
C107 N23 C106 122.0(3) . . ?
C106 N23 H23 119.0 . . ?
N5 N6 C26 111.2(8) . . ?
O6 C40 N8 121.9(3) . . ?
O6 C40 C38 119.5(3) . . ?
N8 C40 C38 118.6(3) . . ?
N1 C32 H32A 110.1 . . ?
N1 C32 H32B 110.1 . . ?
N1 C32 C29 108.2(3) . . ?
H32A C32 H32B 108.4 . . ?
C29 C32 H32A 110.1 . . ?
C29 C32 H32B 110.1 . . ?
C95 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
C93 C94 C95 121.6(4) . . ?
C7 C6 C8 117.2(3) . . ?
C7 C6 C5 118.9(3) . . ?
C5 C6 C8 123.8(3) . . ?
N12 C63 H63A 109.3 . . ?
N12 C63 H63B 109.3 . . ?
N12 C63 C64 111.8(3) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C39 C38 C40 117.7(3) . . ?
C39 C38 C37 119.5(3) . . ?
C37 C38 C40 122.6(3) . . ?
C125 C124 H124 120.2 . . ?
C125 C124 C127 119.6(5) . . ?
C127 C124 H124 120.2 . . ?
C39 C34 C33 121.8(3) . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 C33 119.1(3) . . ?
C53 C48 N10 123.3(3) . . ?
C49 C48 N10 116.2(3) . . ?
C49 C48 C53 120.1(4) . . ?
C61 C60 C62 117.8(3) . . ?
C59 C60 C62 122.5(3) . . ?
C59 C60 C61 119.6(3) . . ?
O8 C62 N12 121.4(4) . . ?
O8 C62 C60 119.9(4) . . ?
N12 C62 C60 118.7(3) . . ?
C89 C84 C83 119.5(3) . . ?
C85 C84 C89 118.2(3) . . ?
C85 C84 C83 121.9(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.7(4) . . ?
C47 C42 C41 121.4(3) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 C47 118.5(3) . . ?
O9 C65 N13 123.1(3) . . ?
O9 C65 C66 120.2(3) . . ?
N13 C65 C66 116.7(3) . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 C61 119.4(3) . . ?
C61 C56 C55 119.4(3) . . ?
C108 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C108 120.5(3) . . ?
O15 C107 N23 123.2(3) . . ?
O15 C107 C108 120.9(3) . . ?
N23 C107 C108 115.8(3) . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.7(4) . . ?
C51 C52 H52 119.6 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.4(4) . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
N3 C10 C9 112.8(3) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(3) . . ?
C98 C99 H99 120.6 . . ?
C98 C99 C100 118.8(3) . . ?
C100 C99 H99 120.6 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 C7 119.7(3) . . ?
C7 C2 C1 118.0(3) . . ?
N2 C9 C10 112.8(3) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C112 C111 H111 120.4 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.2(3) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C91 C92 C93 120.7(4) . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C110 C109 C108 119.9(3) . . ?
C86 C87 N15 114.7(3) . . ?
C86 C87 C88 119.6(3) . . ?
C88 C87 N15 125.4(3) . . ?
O11 C75 N17 123.2(3) . . ?
O11 C75 C76 121.2(3) . . ?
N17 C75 C76 115.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C113 C108 C107 122.3(3) . . ?
C109 C108 C113 119.5(3) . . ?
C109 C108 C107 118.2(3) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C80 C81 H81 119.5 . . ?
C76 C81 H81 119.5 . . ?
C76 C81 C80 121.0(3) . . ?
N19 C128 H12A 109.9 . . ?
N19 C128 H12B 109.9 . . ?
N19 C128 C125 108.8(3) . . ?
H12A C128 H12B 108.3 . . ?
C125 C128 H12A 109.9 . . ?
C125 C128 H12B 109.9 . . ?
O2 C8 N2 122.1(3) . . ?
O2 C8 C6 119.8(3) . . ?
N2 C8 C6 118.1(3) . . ?
C84 C89 H89 119.2 . . ?
C88 C89 C84 121.6(4) . . ?
C88 C89 H89 119.2 . . ?
C103 C102 C104 116.6(3) . . ?
C101 C102 C103 119.1(3) . . ?
C101 C102 C104 124.3(3) . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
O1 C1 N1 123.2(3) . . ?
O1 C1 C2 120.3(3) . . ?
N1 C1 C2 116.4(3) . . ?
C46 C45 N9 115.1(3) . . ?
C46 C45 C44 120.1(3) . . ?
C44 C45 N9 124.6(3) . . ?
N16 C83 C84 110.3(3) . . ?
N16 C83 H83A 109.6 . . ?
N16 C83 H83B 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
N18 C73 H73A 108.8 . . ?
N18 C73 H73B 108.8 . . ?
N18 C73 C74 113.7(3) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C113 C112 C111 120.0(3) . . ?
C113 C112 C114 117.6(3) . . ?
C111 C112 C114 122.5(3) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C69 C70 C71 118.8(3) . . ?
C69 C70 C72 123.4(3) . . ?
C71 C70 C72 117.4(3) . . ?
C78 C77 H77 119.8 . . ?
C78 C77 C76 120.4(3) . . ?
C76 C77 H77 119.8 . . ?
C71 C66 C65 119.0(3) . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 C71 119.9(3) . . ?
O3 C11 N3 122.5(4) . . ?
O3 C11 C12 121.4(3) . . ?
N3 C11 C12 116.1(3) . . ?
C99 C98 C103 120.5(3) . . ?
C99 C98 C97 121.6(3) . . ?
C103 C98 C97 117.8(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C102 C103 H103 119.8 . . ?
C98 C103 C102 120.5(3) . . ?
C98 C103 H103 119.8 . . ?
C79 C80 C81 119.5(3) . . ?
C79 C80 C82 122.4(3) . . ?
C81 C80 C82 118.0(3) . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C119 C118 H118 119.9 . . ?
C119 C118 C117 120.2(4) . . ?
C117 C118 H118 119.9 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C20 119.0(4) . . ?
C20 C25 H25 120.5 . . ?
O4 C18 N4 123.3(3) . . ?
O4 C18 C16 121.6(3) . . ?
N4 C18 C16 115.0(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C95 C90 N14 116.1(3) . . ?
C95 C90 C91 119.3(4) . . ?
C91 C90 N14 124.3(3) . . ?
C38 C39 C34 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C70 C71 H71 119.8 . . ?
C66 C71 C70 120.3(3) . . ?
C66 C71 H71 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C87 C88 H88 120.4 . . ?
C89 C88 C87 119.2(4) . . ?
C89 C88 H88 120.4 . . ?
N24 C105 H10C 108.9 . . ?
N24 C105 H10D 108.9 . . ?
N24 C105 C106 113.4(3) . . ?
H10C C105 H10D 107.7 . . ?
C106 C105 H10C 108.9 . . ?
C106 C105 H10D 108.9 . . ?
O7 C55 N11 122.1(3) . . ?
O7 C55 C56 120.3(3) . . ?
N11 C55 C56 117.5(3) . . ?
C99 C100 H100 119.4 . . ?
C101 C100 C99 121.2(4) . . ?
C101 C100 H100 119.4 . . ?
N11 C54 H54A 109.9 . . ?
N11 C54 H54B 109.9 . . ?
N11 C54 C51 109.0(3) . . ?
H54A C54 H54B 108.3 . . ?
C51 C54 H54A 109.9 . . ?
C51 C54 H54B 109.9 . . ?
O12 C72 N18 121.6(3) . . ?
O12 C72 C70 119.6(3) . . ?
N18 C72 C70 118.8(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C124 C125 C128 121.8(4) . . ?
C124 C125 C126 118.1(4) . . ?
C126 C125 C128 119.9(4) . . ?
N8 C41 C42 112.4(3) . . ?
N8 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C102 C101 H101 120.1 . . ?
C100 C101 C102 119.9(3) . . ?
C100 C101 H101 120.1 . . ?
O14 C104 N24 122.1(3) . . ?
O14 C104 C102 120.2(3) . . ?
N24 C104 C102 117.7(3) . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
N4 C19 C20 110.1(3) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C29 C28 H28 123.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 C27 114.0(8) . . ?
C27 C28 H28 123.0 . . ?
C27A C28 H28A 109.5 . . ?
C27A C28 C29 141.0(14) . . ?
O10 C82 N16 121.8(3) . . ?
O10 C82 C80 120.4(3) . . ?
N16 C82 C80 117.8(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C79 C78 H78 119.6 . . ?
C77 C78 C79 120.8(4) . . ?
C77 C78 H78 119.6 . . ?
N17 C74 C73 110.0(3) . . ?
N17 C74 H74A 109.7 . . ?
N17 C74 H74B 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C26 C31 H31 122.6 . . ?
C30 C31 H31 122.6 . . ?
C30 C31 C26 114.9(7) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C31 C26 N6 113.7(8) . . ?
C31 C26 C27 121.0(7) . . ?
C27 C26 N6 125.1(9) . . ?
N22 C115 H11A 109.7 . . ?
N22 C115 H11B 109.7 . . ?
N22 C115 C116 109.6(3) . . ?
H11A C115 H11B 108.2 . . ?
C116 C115 H11A 109.7 . . ?
C116 C115 H11B 109.7 . . ?
O17 C129 H12C 109.5 . . ?
O17 C129 H12D 109.5 . . ?
O17 C129 H12E 109.5 . . ?
H12C C129 H12D 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C94 C95 C90 120.0(4) . . ?
C94 C95 H95 120.0 . . ?
C90 C95 H95 120.0 . . ?
C81 C76 C75 121.4(3) . . ?
C81 C76 C77 118.8(3) . . ?
C77 C76 C75 119.7(3) . . ?
N7 C64 C63 111.3(3) . . ?
N7 C64 H64A 109.4 . . ?
N7 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O13 C97 N19 124.2(3) . . ?
O13 C97 C98 120.7(3) . . ?
N19 C97 C98 115.0(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.9 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C28 C29 C32 120.3(4) . . ?
C28 C29 C30 119.4(4) . . ?
C30 C29 C32 120.0(4) . . ?
O16 C114 N22 122.2(3) . . ?
O16 C114 C112 121.1(3) . . ?
N22 C114 C112 116.7(3) . . ?
C116 C121 H121 120.2 . . ?
C120 C121 H121 120.2 . . ?
C120 C121 C116 119.6(4) . . ?
C60 C61 H61 119.9 . . ?
C56 C61 C60 120.2(3) . . ?
C56 C61 H61 119.9 . . ?
C118 C119 N21 109.6(4) . . ?
C118 C119 C120 119.3(4) . . ?
C118 C119 N21A 144.7(6) . . ?
C120 C119 N21 130.5(5) . . ?
C120 C119 N21A 96.1(5) . . ?
C121 C116 C115 120.5(3) . . ?
C117 C116 C115 121.2(4) . . ?
C117 C116 C121 118.0(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C51 C50 C49 121.2(4) . . ?
N13 C96 H96A 109.9 . . ?
N13 C96 H96B 109.9 . . ?
N13 C96 C93 109.1(3) . . ?
H96A C96 H96B 108.3 . . ?
C93 C96 H96A 109.9 . . ?
C93 C96 H96B 109.9 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N23 C106 C105 112.6(3) . . ?
N23 C106 H10E 109.1 . . ?
N23 C106 H10F 109.1 . . ?
C105 C106 H10E 109.1 . . ?
C105 C106 H10F 109.1 . . ?
H10E C106 H10F 107.8 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C52 C51 C54 119.3(3) . . ?
C50 C51 C52 118.5(3) . . ?
C50 C51 C54 121.4(3) . . ?
C125 C126 H126 119.1 . . ?
C123 C126 C125 121.8(5) . . ?
C123 C126 H126 119.1 . . ?
C94 C93 C92 118.1(4) . . ?
C94 C93 C96 121.6(3) . . ?
C92 C93 C96 119.8(4) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 C92 120.2(4) . . ?
C90 C91 H91 119.9 . . ?
C21 C20 C25 118.7(4) . . ?
C21 C20 C19 120.5(3) . . ?
C25 C20 C19 120.4(4) . . ?
C118 C117 H117 119.3 . . ?
C116 C117 C118 121.4(4) . . ?
C116 C117 H117 119.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C121 C120 H120 119.4 . . ?
C119 C120 C121 121.3(4) . . ?
C119 C120 H120 119.4 . . ?
C69 C68 H68 119.8 . . ?
C69 C68 C67 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
O19 C132 H13H 109.5 . . ?
O19 C132 H13I 109.5 . . ?
O19 C132 H13J 109.5 . . ?
H13H C132 H13I 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
C24 C23 N5 133.3(5) . . ?
C24 C23 N5A 97.5(6) . . ?
C22 C23 N5 107.3(5) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 N5A 143.1(7) . . ?
O5 C33 N7 123.5(3) . . ?
O5 C33 C34 120.3(3) . . ?
N7 C33 C34 116.2(3) . . ?
C31 C30 C29 128.2(6) . . ?
C31 C30 H30 115.9 . . ?
C29 C30 H30 115.9 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C134 105.2(7) . . ?
H30A C30 H30B 108.8 . . ?
C134 C30 H30A 110.7 . . ?
C134 C30 H30B 110.7 . . ?
C17 C12 C11 122.4(3) . . ?
C17 C12 C13 119.4(3) . . ?
C13 C12 C11 118.2(4) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.8(4) . . ?
C86 C85 H85 119.6 . . ?
C111 C110 H110 119.6 . . ?
C109 C110 C111 120.9(3) . . ?
C109 C110 H110 119.6 . . ?
C17 C16 C18 118.2(3) . . ?
C17 C16 C15 119.9(4) . . ?
C15 C16 C18 121.9(3) . . ?
O18 C130 H13E 109.5 . . ?
O18 C130 H13F 109.5 . . ?
O18 C130 H13G 109.5 . . ?
H13E C130 H13F 109.5 . . ?
H13E C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(3) . . ?
C68 C67 H67 120.1 . . ?
C28 C27 C26 122.2(10) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
H13B C131 H13C 109.5 . . ?
H13B C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
O20 C131 H13B 109.5 . . ?
O20 C131 H13C 109.5 . . ?
O20 C131 H13D 109.5 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.0 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 H44 120.6 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C131 O20 H20 109.5 . . ?
C131 O20A H20A 109.5 . . ?
N20A N21A C119 101.2(10) . . ?
N21A N20A C122 93.7(9) . . ?
C127 C122 N20 130.6(6) . . ?
C127 C122 N20A 86.6(6) . . ?
C123 C122 N20 109.0(6) . . ?
C123 C122 N20A 153.6(6) . . ?
C123 C122 C127 119.8(5) . . ?
C124 C127 C122 120.0(5) . . ?
C124 C127 H127 120.0 . . ?
C122 C127 H127 120.0 . . ?
C126 C123 H123 119.6 . . ?
C122 C123 C126 120.7(5) . . ?
C122 C123 H123 119.6 . . ?
N6A N5A C23 102.7(10) . . ?
N5A N6A C133 115.3(12) . . ?
C28 C27A H27A 129.2 . . ?
C28 C27A C133 101.6(17) . . ?
C133 C27A H27A 129.2 . . ?
C27A C133 N6A 113.0(11) . . ?
C134 C133 N6A 120.9(17) . . ?
C134 C133 C27A 126.1(13) . . ?
C30 C134 H134 116.9 . . ?
C133 C134 C30 126.1(12) . . ?
C133 C134 H134 116.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 C82 1.250(4) . ?
O17 H17B 0.8400 . ?
O17 C129 1.374(7) . ?
O18 H18A 0.8400 . ?
O18 C130 1.402(5) . ?
O9 C65 1.228(4) . ?
O7 C55 1.245(4) . ?
O6 C40 1.243(4) . ?
O12 C72 1.237(4) . ?
O11 C75 1.242(4) . ?
O19 H19C 0.8400 . ?
O19 C132 1.353(8) . ?
O15 C107 1.233(4) . ?
O2 C8 1.244(4) . ?
O5 C33 1.244(4) . ?
O4 C18 1.235(4) . ?
O14 C104 1.242(4) . ?
O3 C11 1.239(5) . ?
O13 C97 1.237(4) . ?
O8 C62 1.240(5) . ?
O16 C114 1.237(4) . ?
O1 C1 1.231(4) . ?
O21 H21A 0.8696 . ?
O21 H21B 0.8702 . ?
N21 N20 1.257(6) . ?
N21 C119 1.465(7) . ?
N2 H2 0.8800 . ?
N2 C9 1.461(5) . ?
N2 C8 1.337(5) . ?
N14 N15 1.252(4) . ?
N14 C90 1.425(5) . ?
N5 N6 1.252(7) . ?
N5 C23 1.485(9) . ?
N19 H19 0.8800 . ?
N19 C128 1.466(5) . ?
N19 C97 1.334(5) . ?
N17 H17A 0.8800 . ?
N17 C75 1.344(5) . ?
N17 C74 1.462(5) . ?
N3 H3 0.8800 . ?
N3 C10 1.465(5) . ?
N3 C11 1.345(5) . ?
N4 H4 0.8800 . ?
N4 C18 1.330(5) . ?
N4 C19 1.472(5) . ?
N8 H8 0.8800 . ?
N8 C40 1.332(5) . ?
N8 C41 1.472(4) . ?
N1 H1 0.8800 . ?
N1 C32 1.458(5) . ?
N1 C1 1.329(4) . ?
N24 H24A 0.8800 . ?
N24 C105 1.452(4) . ?
N24 C104 1.345(4) . ?
N7 H7A 0.8800 . ?
N7 C64 1.449(5) . ?
N7 C33 1.331(5) . ?
N18 H18 0.8800 . ?
N18 C73 1.462(5) . ?
N18 C72 1.343(4) . ?
N15 C87 1.417(5) . ?
N10 N9 1.250(4) . ?
N10 C48 1.440(5) . ?
N22 H22A 0.8800 . ?
N22 C115 1.476(5) . ?
N22 C114 1.342(5) . ?
N12 H12 0.8800 . ?
N12 C63 1.451(5) . ?
N12 C62 1.344(5) . ?
N13 H13A 0.8800 . ?
N13 C65 1.333(5) . ?
N13 C96 1.471(4) . ?
N9 C45 1.422(5) . ?
N11 H11 0.8800 . ?
N11 C55 1.333(4) . ?
N11 C54 1.462(5) . ?
N20 C122 1.433(8) . ?
N16 H16 0.8800 . ?
N16 C83 1.468(4) . ?
N16 C82 1.327(4) . ?
N23 H23 0.8800 . ?
N23 C107 1.334(4) . ?
N23 C106 1.454(5) . ?
N6 C26 1.451(11) . ?
C40 C38 1.498(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C29 1.509(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(6) . ?
C94 C93 1.380(6) . ?
C6 C8 1.493(5) . ?
C6 C7 1.391(5) . ?
C6 C5 1.401(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.540(5) . ?
C38 C39 1.390(5) . ?
C38 C37 1.396(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.394(6) . ?
C124 C127 1.398(7) . ?
C34 C39 1.396(5) . ?
C34 C35 1.393(5) . ?
C34 C33 1.507(5) . ?
C48 C53 1.393(5) . ?
C48 C49 1.379(5) . ?
C60 C62 1.488(5) . ?
C60 C61 1.413(5) . ?
C60 C59 1.387(5) . ?
C84 C89 1.396(5) . ?
C84 C83 1.505(5) . ?
C84 C85 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(6) . ?
C21 C22 1.373(6) . ?
C42 C41 1.505(5) . ?
C42 C47 1.398(5) . ?
C42 C43 1.388(5) . ?
C65 C66 1.502(5) . ?
C56 C55 1.486(5) . ?
C56 C57 1.394(5) . ?
C56 C61 1.396(5) . ?
C113 H113 0.9500 . ?
C113 C108 1.397(5) . ?
C113 C112 1.386(5) . ?
C107 C108 1.502(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(5) . ?
C52 C51 1.403(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(5) . ?
C86 C85 1.379(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.529(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(5) . ?
C69 C68 1.377(5) . ?
C99 H99 0.9500 . ?
C99 C98 1.384(5) . ?
C99 C100 1.391(5) . ?
C2 C3 1.389(5) . ?
C2 C1 1.496(5) . ?
C2 C7 1.393(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C111 H111 0.9500 . ?
C111 C112 1.399(5) . ?
C111 C110 1.390(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.397(5) . ?
C92 C91 1.388(6) . ?
C109 H109 0.9500 . ?
C109 C108 1.390(5) . ?
C109 C110 1.388(5) . ?
C87 C88 1.395(5) . ?
C75 C76 1.505(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.398(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(5) . ?
C79 C78 1.390(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.393(5) . ?
C81 C76 1.392(5) . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C128 C125 1.496(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.382(5) . ?
C102 C103 1.392(5) . ?
C102 C101 1.391(5) . ?
C102 C104 1.498(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.378(5) . ?
C17 C16 1.391(5) . ?
C45 C46 1.388(5) . ?
C45 C44 1.403(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.537(5) . ?
C112 C114 1.495(5) . ?
C53 H53 0.9500 . ?
C70 C71 1.398(5) . ?
C70 C72 1.493(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(6) . ?
C77 C76 1.393(5) . ?
C66 C71 1.392(5) . ?
C66 C67 1.392(5) . ?
C11 C12 1.511(5) . ?
C98 C103 1.389(5) . ?
C98 C97 1.506(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(6) . ?
C14 C15 1.388(6) . ?
C103 H103 0.9500 . ?
C80 C82 1.497(5) . ?
C7 H7 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.361(6) . ?
C118 C117 1.384(6) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(7) . ?
C25 C20 1.391(5) . ?
C18 C16 1.504(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C90 C95 1.386(5) . ?
C90 C91 1.386(6) . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C71 H71 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.385(5) . ?
C36 C37 1.385(5) . ?
C88 H88 0.9500 . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.534(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.384(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C51 1.514(5) . ?
C35 H35 0.9500 . ?
C125 C126 1.401(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C101 H101 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(5) . ?
C28 H28 0.9500 . ?
C28 H28A 0.9500 . ?
C28 C29 1.389(6) . ?
C28 C27 1.442(9) . ?
C28 C27A 1.357(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(7) . ?
C78 H78 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C26 1.364(12) . ?
C31 C30 1.331(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(5) . ?
C26 C27 1.448(18) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.509(5) . ?
C129 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C95 H95 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.385(6) . ?
C47 H47 0.9500 . ?
C29 C30 1.407(6) . ?
C121 H121 0.9500 . ?
C121 C116 1.401(6) . ?
C121 C120 1.378(6) . ?
C61 H61 0.9500 . ?
C119 C120 1.378(6) . ?
C119 N21A 1.483(13) . ?
C116 C117 1.379(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(6) . ?
C50 C51 1.377(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C93 1.504(5) . ?
C49 H49 0.9500 . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(6) . ?
C126 H126 0.9500 . ?
C126 C123 1.365(6) . ?
C91 H91 0.9500 . ?
C117 H117 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C120 H120 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(7) . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C23 N5A 1.473(11) . ?
C30 H30 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C134 1.579(17) . ?
C85 H85 0.9500 . ?
C110 H110 0.9500 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C130 H13G 0.9800 . ?
C67 H67 0.9500 . ?
C27 H27 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 O20 1.428(8) . ?
C131 O20A 1.291(10) . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C59 H59 0.9500 . ?
O20 H20 0.8400 . ?
O20A H20A 0.8400 . ?
N21A N20A 1.270(17) . ?
N20A C122 1.657(14) . ?
C122 C127 1.408(8) . ?
C122 C123 1.347(9) . ?
C127 H127 0.9500 . ?
C123 H123 0.9500 . ?
N5A N6A 1.289(17) . ?
N6A C133 1.461(16) . ?
C27A H27A 0.9500 . ?
C27A C133 1.42(3) . ?
C133 C134 1.381(17) . ?
C134 H134 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C65 C66 C71 115.7(4) . . . . ?
O9 C65 C66 C67 -55.5(5) . . . . ?
O6 C40 C38 C39 52.6(5) . . . . ?
O6 C40 C38 C37 -122.7(4) . . . . ?
O11 C75 C76 C81 -157.7(3) . . . . ?
O11 C75 C76 C77 20.4(5) . . . . ?
O15 C107 C108 C113 155.1(3) . . . . ?
O15 C107 C108 C109 -25.5(5) . . . . ?
O4 C18 C16 C17 -50.0(5) . . . . ?
O4 C18 C16 C15 129.5(4) . . . . ?
O3 C11 C12 C17 159.2(4) . . . . ?
O3 C11 C12 C13 -19.0(6) . . . . ?
N21 N20 C122 C127 -23.1(7) . . . . ?
N21 N20 C122 C123 166.0(5) . . . . ?
N21 C119 C120 C121 -166.3(5) . . . . ?
N14 N15 C87 C86 -174.1(3) . . . . ?
N14 N15 C87 C88 -0.2(5) . . . . ?
N14 C90 C95 C94 171.0(4) . . . . ?
N14 C90 C91 C92 -171.0(4) . . . . ?
N5 N6 C26 C31 164.3(6) . . . . ?
N5 N6 C26 C27 -20.7(10) . . . . ?
N19 C128 C125 C124 -79.3(4) . . . . ?
N19 C128 C125 C126 94.6(4) . . . . ?
N17 C75 C76 C81 20.7(5) . . . . ?
N17 C75 C76 C77 -161.3(3) . . . . ?
N3 C10 C9 N2 137.5(3) . . . . ?
N3 C11 C12 C17 -21.0(6) . . . . ?
N3 C11 C12 C13 160.8(4) . . . . ?
N4 C18 C16 C17 126.9(4) . . . . ?
N4 C18 C16 C15 -53.6(5) . . . . ?
N4 C19 C20 C21 90.2(4) . . . . ?
N4 C19 C20 C25 -83.0(4) . . . . ?
N8 C40 C38 C39 -127.7(3) . . . . ?
N8 C40 C38 C37 57.0(5) . . . . ?
N1 C32 C29 C28 -80.6(5) . . . . ?
N1 C32 C29 C30 93.1(4) . . . . ?
N24 C105 C106 N23 142.1(3) . . . . ?
N18 C73 C74 N17 -141.8(3) . . . . ?
N15 N14 C90 C95 -176.9(3) . . . . ?
N15 N14 C90 C91 -3.5(5) . . . . ?
N15 C87 C88 C89 -169.7(3) . . . . ?
N10 N9 C45 C46 -177.9(3) . . . . ?
N10 N9 C45 C44 -3.6(5) . . . . ?
N10 C48 C53 C52 -168.4(4) . . . . ?
N10 C48 C49 C50 168.7(4) . . . . ?
N22 C115 C116 C121 -83.6(4) . . . . ?
N22 C115 C116 C117 89.7(4) . . . . ?
N12 C63 C64 N7 141.6(3) . . . . ?
N13 C65 C66 C71 -62.7(4) . . . . ?
N13 C65 C66 C67 126.1(4) . . . . ?
N13 C96 C93 C94 87.0(4) . . . . ?
N13 C96 C93 C92 -84.1(4) . . . . ?
N9 N10 C48 C53 -5.3(5) . . . . ?
N9 N10 C48 C49 -177.5(4) . . . . ?
N9 C45 C46 C47 172.6(3) . . . . ?
N9 C45 C44 C43 -170.9(3) . . . . ?
N11 C54 C51 C52 -78.1(4) . . . . ?
N11 C54 C51 C50 91.6(4) . . . . ?
N20 N21 C119 C118 175.6(4) . . . . ?
N20 N21 C119 C120 -13.8(8) . . . . ?
N20 C122 C127 C124 -167.3(5) . . . . ?
N20 C122 C123 C126 170.4(4) . . . . ?
N23 C107 C108 C113 -26.4(5) . . . . ?
N23 C107 C108 C109 153.0(3) . . . . ?
N6 N5 C23 C24 -5.6(9) . . . . ?
N6 N5 C23 C22 -179.2(5) . . . . ?
N6 C26 C27 C28 -169.6(6) . . . . ?
C40 N8 C41 C42 -68.4(4) . . . . ?
C40 C38 C39 C34 -175.4(3) . . . . ?
C40 C38 C37 C36 173.7(3) . . . . ?
C32 N1 C1 O1 13.1(5) . . . . ?
C32 N1 C1 C2 -162.0(3) . . . . ?
C32 C29 C30 C31 -166.9(5) . . . . ?
C32 C29 C30 C134 -174.0(5) . . . . ?
C63 N12 C62 O8 -1.4(6) . . . . ?
C63 N12 C62 C60 178.2(3) . . . . ?
C124 C125 C126 C123 3.1(6) . . . . ?
C48 N10 N9 C45 170.0(3) . . . . ?
C62 N12 C63 C64 -86.6(4) . . . . ?
C62 C60 C61 C56 174.2(3) . . . . ?
C62 C60 C59 C58 -175.4(4) . . . . ?
C84 C89 C88 C87 -0.4(5) . . . . ?
C21 C22 C23 N5 170.6(5) . . . . ?
C21 C22 C23 C24 -4.1(7) . . . . ?
C21 C22 C23 N5A 167.9(8) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C65 N13 C96 C93 -88.4(4) . . . . ?
C65 C66 C71 C70 -169.1(3) . . . . ?
C65 C66 C67 C68 171.8(3) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C113 C112 C114 O16 -41.6(5) . . . . ?
C113 C112 C114 N22 135.8(3) . . . . ?
C107 N23 C106 C105 64.1(4) . . . . ?
C86 C87 C88 C89 3.9(5) . . . . ?
C10 N3 C11 O3 0.3(6) . . . . ?
C10 N3 C11 C12 -179.4(3) . . . . ?
C69 C70 C71 C66 -2.8(5) . . . . ?
C69 C70 C72 O12 162.3(4) . . . . ?
C69 C70 C72 N18 -15.9(5) . . . . ?
C69 C68 C67 C66 -2.8(6) . . . . ?
C99 C98 C103 C102 -1.0(5) . . . . ?
C99 C98 C97 O13 55.9(5) . . . . ?
C99 C98 C97 N19 -126.7(4) . . . . ?
C99 C100 C101 C102 0.9(6) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C9 N2 C8 O2 7.1(6) . . . . ?
C9 N2 C8 C6 -172.1(3) . . . . ?
C111 C112 C114 O16 138.8(4) . . . . ?
C111 C112 C114 N22 -43.9(5) . . . . ?
C87 C86 C85 C84 -0.4(5) . . . . ?
C75 N17 C74 C73 -82.5(4) . . . . ?
C3 C2 C1 O1 65.7(5) . . . . ?
C3 C2 C1 N1 -119.2(4) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C108 C113 C112 C111 2.6(5) . . . . ?
C108 C113 C112 C114 -177.1(3) . . . . ?
C108 C109 C110 C111 1.5(5) . . . . ?
C79 C80 C82 O10 -131.6(4) . . . . ?
C79 C80 C82 N16 49.2(5) . . . . ?
C81 C80 C82 O10 44.7(5) . . . . ?
C81 C80 C82 N16 -134.5(3) . . . . ?
C128 N19 C97 O13 16.1(6) . . . . ?
C128 N19 C97 C98 -161.3(3) . . . . ?
C128 C125 C126 C123 -171.0(4) . . . . ?
C8 N2 C9 C10 -80.5(5) . . . . ?
C8 C6 C7 C2 -175.5(3) . . . . ?
C8 C6 C5 C4 176.3(3) . . . . ?
C89 C84 C83 N16 -68.3(4) . . . . ?
C89 C84 C85 C86 3.8(5) . . . . ?
C1 N1 C32 C29 100.2(4) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C7 C6 173.9(3) . . . . ?
C45 C46 C47 C42 -1.7(6) . . . . ?
C83 N16 C82 O10 -4.7(5) . . . . ?
C83 N16 C82 C80 174.4(3) . . . . ?
C83 C84 C89 C88 170.7(3) . . . . ?
C83 C84 C85 C86 -170.2(3) . . . . ?
C73 N18 C72 O12 -9.3(6) . . . . ?
C73 N18 C72 C70 168.9(3) . . . . ?
C112 C113 C108 C107 177.2(3) . . . . ?
C112 C113 C108 C109 -2.1(5) . . . . ?
C112 C111 C110 C109 -1.1(5) . . . . ?
C53 C48 C49 C50 -3.8(6) . . . . ?
C53 C52 C51 C54 166.3(4) . . . . ?
C53 C52 C51 C50 -3.7(6) . . . . ?
C70 C69 C68 C67 2.2(6) . . . . ?
C11 N3 C10 C9 65.3(5) . . . . ?
C98 C99 C100 C101 0.4(6) . . . . ?
C14 C13 C12 C17 0.5(6) . . . . ?
C14 C13 C12 C11 178.7(4) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C14 C15 C16 C18 179.0(4) . . . . ?
C103 C102 C101 C100 -2.2(5) . . . . ?
C103 C102 C104 O14 16.2(5) . . . . ?
C103 C102 C104 N24 -164.9(3) . . . . ?
C103 C98 C97 O13 -120.3(4) . . . . ?
C103 C98 C97 N19 57.2(5) . . . . ?
C80 C79 C78 C77 1.0(6) . . . . ?
C80 C81 C76 C75 179.3(3) . . . . ?
C80 C81 C76 C77 1.2(5) . . . . ?
C7 C6 C8 O2 18.4(5) . . . . ?
C7 C6 C8 N2 -162.5(3) . . . . ?
C7 C6 C5 C4 -0.3(5) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C2 C1 O1 -109.2(4) . . . . ?
C7 C2 C1 N1 66.0(4) . . . . ?
C118 C119 C120 C121 3.6(6) . . . . ?
C118 C119 N21A N20A -23.4(12) . . . . ?
C25 C24 C23 N5 -169.5(5) . . . . ?
C25 C24 C23 C22 3.5(7) . . . . ?
C25 C24 C23 N5A -171.7(5) . . . . ?
C18 N4 C19 C20 79.2(4) . . . . ?
C46 C45 C44 C43 3.1(5) . . . . ?
C90 N14 N15 C87 171.5(3) . . . . ?
C39 C38 C37 C36 -1.5(5) . . . . ?
C39 C34 C35 C36 -2.2(5) . . . . ?
C39 C34 C33 O5 -160.4(3) . . . . ?
C39 C34 C33 N7 19.8(5) . . . . ?
C5 C6 C8 O2 -158.3(4) . . . . ?
C5 C6 C8 N2 20.9(5) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C71 C70 C72 O12 -10.7(5) . . . . ?
C71 C70 C72 N18 171.0(3) . . . . ?
C71 C66 C67 C68 0.7(5) . . . . ?
C105 N24 C104 O14 0.7(6) . . . . ?
C105 N24 C104 C102 -178.1(3) . . . . ?
C55 N11 C54 C51 -84.0(4) . . . . ?
C55 C56 C57 C58 173.7(3) . . . . ?
C55 C56 C61 C60 -172.1(3) . . . . ?
C100 C99 C98 C103 -0.3(6) . . . . ?
C100 C99 C98 C97 -176.4(3) . . . . ?
C54 N11 C55 O7 -16.6(5) . . . . ?
C54 N11 C55 C56 161.4(3) . . . . ?
C72 N18 C73 C74 76.2(4) . . . . ?
C72 C70 C71 C66 170.6(3) . . . . ?
C35 C34 C39 C38 1.8(5) . . . . ?
C35 C34 C33 O5 20.0(5) . . . . ?
C35 C34 C33 N7 -159.8(3) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C125 C124 C127 C122 -0.9(6) . . . . ?
C125 C126 C123 C122 -1.3(7) . . . . ?
C41 N8 C40 O6 -2.1(5) . . . . ?
C41 N8 C40 C38 178.2(3) . . . . ?
C41 C42 C47 C46 -174.7(3) . . . . ?
C41 C42 C43 C44 175.8(3) . . . . ?
C101 C102 C103 C98 2.3(5) . . . . ?
C101 C102 C104 O14 -162.7(4) . . . . ?
C101 C102 C104 N24 16.2(5) . . . . ?
C104 N24 C105 C106 -79.4(4) . . . . ?
C104 C102 C103 C98 -176.7(3) . . . . ?
C104 C102 C101 C100 176.7(4) . . . . ?
C19 N4 C18 O4 8.3(6) . . . . ?
C19 N4 C18 C16 -168.5(3) . . . . ?
C28 C29 C30 C31 6.8(8) . . . . ?
C28 C29 C30 C134 -0.2(7) . . . . ?
C28 C27A C133 N6A -174.7(9) . . . . ?
C28 C27A C133 C134 7.8(17) . . . . ?
C82 N16 C83 C84 -73.0(4) . . . . ?
C24 C25 C20 C21 -4.3(6) . . . . ?
C24 C25 C20 C19 169.1(4) . . . . ?
C24 C23 N5A N6A 164.9(7) . . . . ?
C78 C79 C80 C81 -1.8(5) . . . . ?
C78 C79 C80 C82 174.4(3) . . . . ?
C78 C77 C76 C75 179.9(3) . . . . ?
C78 C77 C76 C81 -2.0(5) . . . . ?
C74 N17 C75 O11 -3.9(6) . . . . ?
C74 N17 C75 C76 177.7(3) . . . . ?
C31 C26 C27 C28 5.0(11) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C26 C31 C30 C29 -3.8(9) . . . . ?
C115 N22 C114 O16 8.3(5) . . . . ?
C115 N22 C114 C112 -169.0(3) . . . . ?
C115 C116 C117 C118 -168.4(4) . . . . ?
C95 C94 C93 C92 2.0(6) . . . . ?
C95 C94 C93 C96 -169.3(4) . . . . ?
C95 C90 C91 C92 2.2(6) . . . . ?
C76 C81 C80 C79 0.7(5) . . . . ?
C76 C81 C80 C82 -175.7(3) . . . . ?
C76 C77 C78 C79 0.9(6) . . . . ?
C64 N7 C33 O5 -3.6(5) . . . . ?
C64 N7 C33 C34 176.2(3) . . . . ?
C97 N19 C128 C125 115.1(4) . . . . ?
C97 C98 C103 C102 175.2(3) . . . . ?
C57 C56 C55 O7 -55.6(5) . . . . ?
C57 C56 C55 N11 126.3(4) . . . . ?
C57 C56 C61 C60 1.5(5) . . . . ?
C57 C58 C59 C60 1.2(6) . . . . ?
C47 C42 C41 N8 107.9(4) . . . . ?
C47 C42 C43 C44 -3.1(5) . . . . ?
C29 C28 C27 C26 -2.0(9) . . . . ?
C29 C28 C27A C133 -4.0(18) . . . . ?
C29 C30 C134 C133 4.5(13) . . . . ?
C114 N22 C115 C116 78.2(4) . . . . ?
C121 C116 C117 C118 5.0(6) . . . . ?
C61 C60 C62 O8 -25.6(5) . . . . ?
C61 C60 C62 N12 154.7(3) . . . . ?
C61 C60 C59 C58 0.4(5) . . . . ?
C61 C56 C55 O7 118.0(4) . . . . ?
C61 C56 C55 N11 -60.1(4) . . . . ?
C61 C56 C57 C58 0.1(5) . . . . ?
C119 N21 N20 C122 167.8(4) . . . . ?
C119 C118 C117 C116 -0.6(7) . . . . ?
C119 N21A N20A C122 -176.9(5) . . . . ?
C116 C121 C120 C119 1.0(6) . . . . ?
C96 N13 C65 O9 -14.9(5) . . . . ?
C96 N13 C65 C66 163.5(3) . . . . ?
C49 C48 C53 C52 3.5(6) . . . . ?
C49 C50 C51 C52 3.4(6) . . . . ?
C49 C50 C51 C54 -166.3(4) . . . . ?
C106 N23 C107 O15 2.9(5) . . . . ?
C106 N23 C107 C108 -175.6(3) . . . . ?
C51 C52 C53 C48 0.2(6) . . . . ?
C51 C50 C49 C48 0.2(7) . . . . ?
C93 C94 C95 C90 0.6(6) . . . . ?
C93 C92 C91 C90 0.4(6) . . . . ?
C91 C92 C93 C94 -2.5(6) . . . . ?
C91 C92 C93 C96 168.9(4) . . . . ?
C91 C90 C95 C94 -2.8(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C20 C25 C24 C23 0.7(7) . . . . ?
C117 C118 C119 N21 168.0(4) . . . . ?
C117 C118 C119 C120 -3.8(6) . . . . ?
C117 C118 C119 N21A 174.3(8) . . . . ?
C15 C14 C13 C12 1.2(7) . . . . ?
C120 C121 C116 C115 168.3(4) . . . . ?
C120 C121 C116 C117 -5.2(6) . . . . ?
C120 C119 N21A N20A 155.0(7) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C68 C69 C70 C72 -172.3(4) . . . . ?
C22 C21 C20 C25 3.8(6) . . . . ?
C22 C21 C20 C19 -169.6(4) . . . . ?
C22 C23 N5A N6A -8.0(13) . . . . ?
C23 N5 N6 C26 169.6(5) . . . . ?
C23 N5A N6A C133 -175.2(8) . . . . ?
C33 N7 C64 C63 121.5(4) . . . . ?
C33 C34 C39 C38 -177.8(3) . . . . ?
C33 C34 C35 C36 177.4(3) . . . . ?
C30 C31 C26 N6 173.1(6) . . . . ?
C30 C31 C26 C27 -2.0(10) . . . . ?
C12 C17 C16 C18 -177.3(3) . . . . ?
C12 C17 C16 C15 3.2(6) . . . . ?
C85 C84 C89 C88 -3.4(5) . . . . ?
C85 C84 C83 N16 105.6(4) . . . . ?
C85 C86 C87 N15 170.8(3) . . . . ?
C85 C86 C87 C88 -3.5(5) . . . . ?
C110 C111 C112 C113 -1.0(5) . . . . ?
C110 C111 C112 C114 178.7(3) . . . . ?
C110 C109 C108 C113 0.1(5) . . . . ?
C110 C109 C108 C107 -179.3(3) . . . . ?
C16 C17 C12 C11 179.2(4) . . . . ?
C16 C17 C12 C13 -2.7(6) . . . . ?
C67 C66 C71 C70 2.1(5) . . . . ?
C27 C28 C29 C32 170.5(4) . . . . ?
C27 C28 C29 C30 -3.3(6) . . . . ?
C43 C42 C41 N8 -71.0(4) . . . . ?
C43 C42 C47 C46 4.3(5) . . . . ?
C37 C38 C39 C34 0.0(5) . . . . ?
C37 C36 C35 C34 0.7(6) . . . . ?
C44 C45 C46 C47 -2.0(5) . . . . ?
C59 C60 C62 O8 150.2(4) . . . . ?
C59 C60 C62 N12 -29.4(5) . . . . ?
C59 C60 C61 C56 -1.8(5) . . . . ?
N21A C119 C120 C121 -175.3(5) . . . . ?
N21A N20A C122 C127 166.0(7) . . . . ?
N21A N20A C122 C123 -16.3(14) . . . . ?
N20A C122 C127 C124 -178.4(5) . . . . ?
N20A C122 C123 C126 -179.0(9) . . . . ?
C127 C124 C125 C128 172.0(3) . . . . ?
C127 C124 C125 C126 -1.9(5) . . . . ?
C127 C122 C123 C126 -1.7(7) . . . . ?
C123 C122 C127 C124 2.8(7) . . . . ?
N5A N6A C133 C27A 162.3(11) . . . . ?
N5A N6A C133 C134 -20.0(15) . . . . ?
N6A C133 C134 C30 173.1(9) . . . . ?
C27A C28 C29 C32 174.3(12) . . . . ?
C27A C28 C29 C30 0.6(14) . . . . ?
C27A C133 C134 C30 -9.5(19) . . . . ?
