#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210082.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_7210082
loop_
_publ_author_name
'Wang, Jiamin'
'Li, Shaoguang'
'Yang, Peiju'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 From anion complexes to anion coordination polymers (ACPs): assembly with
 a 1,5-naphthylene bridged bis-bisurea ligand
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4540
_journal_paper_doi               10.1039/c3ce26982e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C78 H106 N12 O12'
_chemical_formula_weight         1403.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.214(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.764(5)
_cell_length_b                   17.225(4)
_cell_length_c                   20.791(5)
_cell_measurement_temperature    153(2)
_cell_volume                     7821(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48002
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         13578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.2458
_refine_ls_R_factor_gt           0.1378
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                6266
_reflns_number_total             13578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26982e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7822(3)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7210082
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.2976(2) 1.1518(3) 0.6016(2) 0.0699(14) Uani 1 1 d .
O2 O 0.2440(2) 1.1479(3) 0.6651(3) 0.0794(16) Uani 1 1 d .
O3 O 0.00903(17) 0.9280(2) 0.42368(19) 0.0442(10) Uani 1 1 d .
O4 O -0.11626(18) 0.8940(2) 0.10637(19) 0.0530(12) Uani 1 1 d .
N1 N 0.2547(3) 1.1253(3) 0.6140(3) 0.0628(16) Uani 1 1 d .
N2 N 0.1065(2) 0.9014(2) 0.4315(2) 0.0400(12) Uani 1 1 d .
H2 H 0.1265 0.8686 0.4175 0.048 Uiso 1 1 d R
N3 N 0.0244(2) 0.8396(2) 0.3497(2) 0.0335(11) Uani 1 1 d .
H3 H 0.0509 0.8198 0.3359 0.040 Uiso 1 1 d R
N4 N -0.03697(18) 0.8504(2) 0.2036(2) 0.0322(11) Uani 1 1 d .
H4 H 0.0023 0.8469 0.2225 0.039 Uiso 1 1 d R
N5 N -0.01875(19) 0.8959(2) 0.1106(2) 0.0343(11) Uani 1 1 d .
H5 H 0.0188 0.8854 0.1364 0.041 Uiso 1 1 d R
C1 C 0.2156(3) 1.0659(3) 0.5690(3) 0.0458(17) Uani 1 1 d .
C2 C 0.1575(3) 1.0545(3) 0.5664(3) 0.0414(16) Uani 1 1 d .
H2A H 0.1435 1.0842 0.5957 0.050 Uiso 1 1 calc R
C3 C 0.1195(3) 1.0005(3) 0.5217(3) 0.0390(15) Uani 1 1 d .
H3A H 0.0792 0.9928 0.5195 0.047 Uiso 1 1 calc R
C4 C 0.1413(3) 0.9567(3) 0.4790(3) 0.0362(15) Uani 1 1 d .
C5 C 0.2003(3) 0.9683(3) 0.4844(3) 0.0517(18) Uani 1 1 d .
H5A H 0.2153 0.9374 0.4568 0.062 Uiso 1 1 calc R
C6 C 0.2383(3) 1.0233(4) 0.5286(3) 0.0562(18) Uani 1 1 d .
H6 H 0.2787 1.0314 0.5311 0.067 Uiso 1 1 calc R
C7 C 0.0435(3) 0.8926(3) 0.4033(3) 0.0341(14) Uani 1 1 d .
C8 C -0.0377(2) 0.8168(3) 0.3165(3) 0.0314(13) Uani 1 1 d .
C9 C -0.0679(3) 0.7868(3) 0.3563(3) 0.0427(16) Uani 1 1 d .
H9A H -0.0459 0.7794 0.4052 0.051 Uiso 1 1 calc R
C10 C -0.1286(3) 0.7678(3) 0.3265(3) 0.0475(16) Uani 1 1 d .
H10A H -0.1487 0.7486 0.3547 0.057 Uiso 1 1 calc R
C11 C -0.1611(3) 0.7768(3) 0.2548(3) 0.0477(17) Uani 1 1 d .
H11 H -0.2035 0.7650 0.2338 0.057 Uiso 1 1 calc R
C12 C -0.1305(3) 0.8032(3) 0.2142(3) 0.0404(15) Uani 1 1 d .
H12A H -0.1520 0.8072 0.1649 0.048 Uiso 1 1 calc R
C13 C -0.0693(2) 0.8239(3) 0.2442(3) 0.0311(14) Uani 1 1 d .
C14 C -0.0622(3) 0.8807(3) 0.1373(3) 0.0339(14) Uani 1 1 d .
C15 C -0.0323(2) 0.9273(3) 0.0430(3) 0.0362(15) Uani 1 1 d .
C16 C 0.0068(2) 0.9839(3) 0.0340(2) 0.0267(13) Uani 1 1 d .
C17 C 0.0581(3) 1.0106(4) 0.0897(3) 0.0577(19) Uani 1 1 d .
H17A H 0.0682 0.9894 0.1351 0.069 Uiso 1 1 calc R
C18 C -0.0817(3) 0.9016(4) -0.0122(3) 0.083(3) Uani 1 1 d .
H18A H -0.1075 0.8630 -0.0057 0.099 Uiso 1 1 calc R
C19 C 0.0946(3) 1.0674(5) 0.0797(3) 0.098(3) Uani 1 1 d .
H19A H 0.1288 1.0862 0.1186 0.118 Uiso 1 1 calc R
O5 O 0.2020(3) 0.2988(3) -0.0716(3) 0.115(3) Uani 1 1 d .
O6 O 0.1612(3) 0.2750(3) 0.0028(4) 0.097(2) Uani 1 1 d .
O7 O 0.42275(19) 0.0253(3) 0.0349(2) 0.0628(13) Uani 1 1 d .
O8 O 0.59690(18) -0.0127(2) 0.33777(19) 0.0468(11) Uani 1 1 d .
N6 N 0.1973(3) 0.2588(4) -0.0259(4) 0.085(2) Uani 1 1 d .
N7 N 0.3442(2) -0.0058(3) 0.0690(3) 0.0587(15) Uani 1 1 d .
H7 H 0.3300 -0.0431 0.0857 0.070 Uiso 1 1 d R
N8 N 0.4364(2) -0.0654(3) 0.1191(2) 0.0518(14) Uani 1 1 d .
H8 H 0.4183 -0.0902 0.1413 0.062 Uiso 1 1 d R
N9 N 0.51484(19) -0.0773(3) 0.2591(2) 0.0418(12) Uani 1 1 d .
H9 H 0.4783 -0.0929 0.2512 0.050 Uiso 1 1 d R
N10 N 0.5141(2) -0.0427(3) 0.3644(2) 0.0436(13) Uani 1 1 d .
H10 H 0.4773 -0.0603 0.3458 0.052 Uiso 1 1 d R
C20 C 0.2362(3) 0.1892(4) -0.0031(4) 0.062(2) Uani 1 1 d .
C21 C 0.2384(3) 0.1521(4) 0.0568(4) 0.068(2) Uani 1 1 d .
H21 H 0.2160 0.1715 0.0824 0.082 Uiso 1 1 calc R
C22 C 0.2737(3) 0.0866(4) 0.0784(3) 0.0607(19) Uani 1 1 d .
H22 H 0.2752 0.0601 0.1191 0.073 Uiso 1 1 calc R
C23 C 0.3076(3) 0.0583(4) 0.0419(3) 0.0535(18) Uani 1 1 d .
C24 C 0.3023(3) 0.0948(4) -0.0194(3) 0.063(2) Uani 1 1 d .
H24 H 0.3235 0.0747 -0.0461 0.076 Uiso 1 1 calc R
C25 C 0.2669(3) 0.1596(4) -0.0419(4) 0.066(2) Uani 1 1 d .
H25 H 0.2634 0.1843 -0.0842 0.079 Uiso 1 1 calc R
C26 C 0.4031(3) -0.0127(4) 0.0712(3) 0.0476(17) Uani 1 1 d .
C27 C 0.4991(2) -0.0837(3) 0.1358(3) 0.0437(16) Uani 1 1 d .
C28 C 0.5215(3) -0.0965(3) 0.0846(3) 0.0493(17) Uani 1 1 d .
H28 H 0.4950 -0.0920 0.0366 0.059 Uiso 1 1 calc R
C29 C 0.5822(3) -0.1156(3) 0.1027(3) 0.0508(17) Uani 1 1 d .
H29 H 0.5971 -0.1240 0.0672 0.061 Uiso 1 1 calc R
C30 C 0.6213(3) -0.1225(3) 0.1722(3) 0.0458(16) Uani 1 1 d .
H30 H 0.6632 -0.1354 0.1847 0.055 Uiso 1 1 calc R
C31 C 0.5983(3) -0.1102(3) 0.2239(3) 0.0439(16) Uani 1 1 d .
H31 H 0.6247 -0.1158 0.2718 0.053 Uiso 1 1 calc R
C32 C 0.5376(2) -0.0900(3) 0.2062(3) 0.0360(14) Uani 1 1 d .
C33 C 0.5476(3) -0.0422(3) 0.3219(3) 0.0367(15) Uani 1 1 d .
C34 C 0.5349(3) -0.0175(3) 0.4345(3) 0.0403(15) Uani 1 1 d .
C35 C 0.5945(3) -0.0033(4) 0.4737(3) 0.0592(19) Uani 1 1 d .
H35 H 0.6237 -0.0076 0.4532 0.071 Uiso 1 1 calc R
C36 C 0.6138(3) 0.0176(4) 0.5439(3) 0.062(2) Uani 1 1 d .
H36 H 0.6559 0.0276 0.5708 0.075 Uiso 1 1 calc R
C37 C 0.4900(3) -0.0105(3) 0.4640(3) 0.0380(15) Uani 1 1 d .
C38 C 0.5723(3) 0.0238(3) 0.5741(3) 0.0488(17) Uani 1 1 d .
H38 H 0.5862 0.0374 0.6222 0.059 Uiso 1 1 calc R
N21 N 0.0338(2) 0.5957(2) 0.2384(2) 0.0412(13) Uani 1 1 d .
C93 C -0.0219(3) 0.5465(3) 0.2287(3) 0.0434(16) Uani 1 1 d .
H93A H -0.0322 0.5160 0.1852 0.052 Uiso 1 1 calc R
H93B H -0.0102 0.5091 0.2679 0.052 Uiso 1 1 calc R
C94 C -0.0789(3) 0.5877(3) 0.2246(3) 0.0459(16) Uani 1 1 d .
H94A H -0.0903 0.6280 0.1877 0.055 Uiso 1 1 calc R
H94B H -0.0715 0.6135 0.2698 0.055 Uiso 1 1 calc R
C95 C -0.1304(3) 0.5294(3) 0.2080(3) 0.0528(18) Uani 1 1 d .
H95A H -0.1369 0.5043 0.1628 0.063 Uiso 1 1 calc R
H95B H -0.1174 0.4885 0.2445 0.063 Uiso 1 1 calc R
C96 C -0.1900(3) 0.5624(4) 0.2037(4) 0.075(2) Uani 1 1 d .
H96A H -0.2034 0.6031 0.1680 0.112 Uiso 1 1 calc R
H96B H -0.1849 0.5844 0.2492 0.112 Uiso 1 1 calc R
H96C H -0.2209 0.5211 0.1912 0.112 Uiso 1 1 calc R
C97 C 0.0557(3) 0.6403(3) 0.3073(3) 0.0433(16) Uani 1 1 d .
H97A H 0.0879 0.6771 0.3079 0.052 Uiso 1 1 calc R
H97B H 0.0210 0.6715 0.3081 0.052 Uiso 1 1 calc R
C98 C 0.0808(3) 0.5925(3) 0.3733(3) 0.061(2) Uani 1 1 d .
H98A H 0.1162 0.5618 0.3738 0.074 Uiso 1 1 calc R
H98B H 0.0489 0.5556 0.3738 0.074 Uiso 1 1 calc R
C99 C 0.1006(4) 0.6425(4) 0.4381(3) 0.080(2) Uani 1 1 d .
H99A H 0.1138 0.6935 0.4270 0.096 Uiso 1 1 calc R
H99B H 0.0647 0.6516 0.4500 0.096 Uiso 1 1 calc R
C100 C 0.1462(5) 0.6133(9) 0.4946(7) 0.322(13) Uani 1 1 d .
H10B H 0.1386 0.5580 0.4991 0.482 Uiso 1 1 calc R
H10C H 0.1479 0.6409 0.5366 0.482 Uiso 1 1 calc R
H10D H 0.1852 0.6196 0.4895 0.482 Uiso 1 1 calc R
C101 C 0.0181(3) 0.6563(3) 0.1816(3) 0.0441(16) Uani 1 1 d .
H10E H 0.0553 0.6871 0.1892 0.053 Uiso 1 1 calc R
H10F H -0.0126 0.6921 0.1865 0.053 Uiso 1 1 calc R
C102 C -0.0067(3) 0.6258(3) 0.1075(3) 0.0544(18) Uani 1 1 d .
H10G H -0.0474 0.6020 0.0966 0.065 Uiso 1 1 calc R
H10H H 0.0210 0.5850 0.1033 0.065 Uiso 1 1 calc R
C103 C -0.0125(3) 0.6904(3) 0.0553(3) 0.0569(19) Uani 1 1 d .
H10I H -0.0363 0.6708 0.0075 0.068 Uiso 1 1 calc R
H10J H -0.0358 0.7338 0.0641 0.068 Uiso 1 1 calc R
C104 C 0.0483(3) 0.7211(4) 0.0586(3) 0.074(2) Uani 1 1 d .
H10K H 0.0713 0.6788 0.0486 0.111 Uiso 1 1 calc R
H10L H 0.0719 0.7419 0.1054 0.111 Uiso 1 1 calc R
H10M H 0.0410 0.7624 0.0238 0.111 Uiso 1 1 calc R
C105 C 0.0833(3) 0.5407(3) 0.2366(3) 0.0560(18) Uani 1 1 d .
H10N H 0.0953 0.5061 0.2779 0.067 Uiso 1 1 calc R
H10O H 0.0655 0.5077 0.1944 0.067 Uiso 1 1 calc R
C106 C 0.1405(3) 0.5790(4) 0.2362(4) 0.070(2) Uani 1 1 d .
H10P H 0.1553 0.6185 0.2738 0.084 Uiso 1 1 calc R
H10Q H 0.1309 0.6054 0.1908 0.084 Uiso 1 1 calc R
C107 C 0.1906(4) 0.5174(5) 0.2476(5) 0.108(3) Uani 1 1 d .
H10R H 0.1725 0.4711 0.2186 0.130 Uiso 1 1 calc R
H10S H 0.2081 0.5012 0.2973 0.130 Uiso 1 1 calc R
C108 C 0.2419(5) 0.5515(8) 0.2274(6) 0.221(7) Uani 1 1 d .
H10T H 0.2660 0.5889 0.2631 0.332 Uiso 1 1 calc R
H10U H 0.2234 0.5776 0.1820 0.332 Uiso 1 1 calc R
H10V H 0.2685 0.5094 0.2245 0.332 Uiso 1 1 calc R
N22 N 0.4967(3) 0.1797(3) 0.2156(3) 0.0664(17) Uani 1 1 d .
C109 C 0.4500(3) 0.1321(4) 0.2298(4) 0.074(2) Uani 1 1 d .
H1 H 0.4717 0.0930 0.2660 0.089 Uiso 1 1 calc R
H10W H 0.4250 0.1036 0.1865 0.089 Uiso 1 1 calc R
C110 C 0.4074(3) 0.1781(4) 0.2538(4) 0.079(2) Uani 1 1 d .
H11A H 0.4314 0.2157 0.2903 0.095 Uiso 1 1 calc R
H11B H 0.3779 0.2077 0.2139 0.095 Uiso 1 1 calc R
C111 C 0.3727(4) 0.1242(5) 0.2830(5) 0.100(3) Uani 1 1 d .
H11C H 0.3500 0.0854 0.2469 0.119 Uiso 1 1 calc R
H11D H 0.4023 0.0958 0.3237 0.119 Uiso 1 1 calc R
C112 C 0.3280(4) 0.1676(5) 0.3055(5) 0.130(4) Uani 1 1 d .
H11E H 0.3494 0.2102 0.3368 0.196 Uiso 1 1 calc R
H11F H 0.3111 0.1320 0.3301 0.196 Uiso 1 1 calc R
H11G H 0.2947 0.1886 0.2641 0.196 Uiso 1 1 calc R
C113 C 0.5386(3) 0.2219(4) 0.2806(4) 0.076(2) Uani 1 1 d .
H11H H 0.5709 0.2480 0.2697 0.091 Uiso 1 1 calc R
H11I H 0.5146 0.2629 0.2915 0.091 Uiso 1 1 calc R
C114 C 0.5693(4) 0.1735(4) 0.3454(4) 0.132(4) Uani 1 1 d .
H11J H 0.5894 0.1279 0.3346 0.159 Uiso 1 1 calc R
H11K H 0.5386 0.1548 0.3630 0.159 Uiso 1 1 calc R
C115 C 0.6187(7) 0.2260(6) 0.4026(5) 0.229(8) Uani 1 1 d .
H11L H 0.6415 0.2543 0.3791 0.274 Uiso 1 1 calc R
H11M H 0.5962 0.2654 0.4179 0.274 Uiso 1 1 calc R
C116 C 0.6608(9) 0.1929(8) 0.4614(8) 0.404(17) Uani 1 1 d .
H11N H 0.6396 0.1637 0.4857 0.606 Uiso 1 1 calc R
H11O H 0.6860 0.2335 0.4924 0.606 Uiso 1 1 calc R
H11P H 0.6869 0.1576 0.4484 0.606 Uiso 1 1 calc R
C117 C 0.4667(3) 0.2430(3) 0.1609(4) 0.066(2) Uani 1 1 d .
H11Q H 0.4440 0.2785 0.1794 0.079 Uiso 1 1 calc R
H11R H 0.4995 0.2736 0.1548 0.079 Uiso 1 1 calc R
C118 C 0.4229(3) 0.2143(4) 0.0890(4) 0.078(2) Uani 1 1 d .
H11S H 0.3848 0.1949 0.0920 0.093 Uiso 1 1 calc R
H11T H 0.4421 0.1708 0.0738 0.093 Uiso 1 1 calc R
C119 C 0.4077(3) 0.2808(4) 0.0353(4) 0.076(2) Uani 1 1 d .
H11U H 0.3703 0.2674 -0.0060 0.092 Uiso 1 1 calc R
H11V H 0.3992 0.3286 0.0563 0.092 Uiso 1 1 calc R
C120 C 0.4602(3) 0.2960(4) 0.0120(4) 0.083(2) Uani 1 1 d .
H12B H 0.4964 0.3133 0.0522 0.124 Uiso 1 1 calc R
H12C H 0.4479 0.3363 -0.0242 0.124 Uiso 1 1 calc R
H12D H 0.4698 0.2481 -0.0070 0.124 Uiso 1 1 calc R
C121 C 0.5321(3) 0.1232(4) 0.1897(4) 0.076(2) Uani 1 1 d .
H12E H 0.5022 0.0925 0.1510 0.092 Uiso 1 1 calc R
H12F H 0.5541 0.0866 0.2282 0.092 Uiso 1 1 calc R
C122 C 0.5785(4) 0.1587(4) 0.1639(4) 0.089(3) Uani 1 1 d .
H12G H 0.5582 0.1993 0.1287 0.107 Uiso 1 1 calc R
H12H H 0.6120 0.1835 0.2037 0.107 Uiso 1 1 calc R
C123 C 0.6049(4) 0.0972(4) 0.1318(4) 0.086(3) Uani 1 1 d .
H12I H 0.5708 0.0684 0.0961 0.103 Uiso 1 1 calc R
H12J H 0.6286 0.0598 0.1687 0.103 Uiso 1 1 calc R
C124 C 0.6464(4) 0.1296(5) 0.0978(4) 0.109(3) Uani 1 1 d .
H12K H 0.6229 0.1651 0.0599 0.164 Uiso 1 1 calc R
H12L H 0.6622 0.0867 0.0788 0.164 Uiso 1 1 calc R
H12M H 0.6806 0.1576 0.1329 0.164 Uiso 1 1 calc R
O17 O 0.08565(16) 0.8366(2) 0.2255(2) 0.0458(10) Uani 1 1 d .
O18 O 0.13829(17) 0.8067(2) 0.3375(2) 0.0467(11) Uani 1 1 d .
O19 O 0.3567(2) 0.9090(4) 0.1847(3) 0.118(2) Uani 1 1 d .
O20 O 0.41063(19) 0.8642(3) 0.2891(2) 0.0687(14) Uani 1 1 d .
C77 C 0.1350(2) 0.8264(3) 0.2777(3) 0.0348(14) Uani 1 1 d .
C78 C 0.1938(2) 0.8397(3) 0.2681(3) 0.0314(14) Uani 1 1 d .
C79 C 0.1924(3) 0.8649(3) 0.2042(3) 0.0453(16) Uani 1 1 d .
H79 H 0.1544 0.8729 0.1658 0.054 Uiso 1 1 calc R
C80 C 0.2469(3) 0.8781(3) 0.1970(3) 0.0510(17) Uani 1 1 d .
H80 H 0.2458 0.8959 0.1533 0.061 Uiso 1 1 calc R
C81 C 0.3026(2) 0.8662(3) 0.2507(3) 0.0397(15) Uani 1 1 d .
C82 C 0.3028(2) 0.8404(3) 0.3133(3) 0.0482(17) Uani 1 1 d .
H82 H 0.3407 0.8309 0.3514 0.058 Uiso 1 1 calc R
C83 C 0.2495(2) 0.8282(3) 0.3213(3) 0.0421(15) Uani 1 1 d .
H83 H 0.2511 0.8111 0.3654 0.050 Uiso 1 1 calc R
C84 C 0.3612(3) 0.8811(4) 0.2418(4) 0.0595(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 N1 O2 121.7(6) . .
O1 N1 C1 119.9(6) . .
O2 N1 C1 118.4(6) . .
C7 N2 C4 128.3(5) . .
C7 N2 H2 115.6 . .
C4 N2 H2 116.0 . .
C7 N3 C8 122.0(5) . .
C7 N3 H3 118.8 . .
C8 N3 H3 119.2 . .
C14 N4 C13 126.5(4) . .
C14 N4 H4 116.8 . .
C13 N4 H4 116.7 . .
C14 N5 C15 124.0(4) . .
C14 N5 H5 117.9 . .
C15 N5 H5 118.1 . .
C2 C1 C6 122.0(5) . .
C2 C1 N1 120.3(6) . .
C6 C1 N1 117.7(6) . .
C3 C2 C1 120.4(6) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 118.9(6) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 N2 117.4(5) . .
C5 C4 C3 119.1(5) . .
N2 C4 C3 123.5(5) . .
C4 C5 C6 122.2(6) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C1 C6 C5 117.5(6) . .
C1 C6 H6 121.3 . .
C5 C6 H6 121.3 . .
O3 C7 N3 124.0(5) . .
O3 C7 N2 123.9(5) . .
N3 C7 N2 112.1(5) . .
C9 C8 C13 119.3(5) . .
C9 C8 N3 119.7(5) . .
C13 C8 N3 121.0(5) . .
C10 C9 C8 121.2(5) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C11 120.0(6) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.0(6) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 121.3(5) . .
C13 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
C12 C13 C8 119.1(5) . .
C12 C13 N4 122.2(5) . .
C8 C13 N4 118.7(5) . .
O4 C14 N4 123.9(6) . .
O4 C14 N5 123.9(5) . .
N4 C14 N5 112.2(5) . .
C18 C15 C16 120.7(5) . .
C18 C15 N5 119.8(5) . .
C16 C15 N5 119.5(4) . .
C17 C16 C15 121.7(5) . .
C17 C16 C16 118.5(6) . 3_575
C15 C16 C16 119.8(5) . 3_575
C19 C17 C16 120.6(5) . .
C19 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C15 C18 C19 119.6(6) . 3_575
C15 C18 H18A 120.2 . .
C19 C18 H18A 120.2 3_575 .
C17 C19 C18 120.9(6) . 3_575
C17 C19 H19A 119.6 . .
C18 C19 H19A 119.6 3_575 .
O5 N6 O6 122.5(8) . .
O5 N6 C20 118.4(9) . .
O6 N6 C20 119.1(9) . .
C23 N7 C26 123.1(6) . .
C23 N7 H7 118.5 . .
C26 N7 H7 118.4 . .
C26 N8 C27 125.6(5) . .
C26 N8 H8 117.3 . .
C27 N8 H8 117.2 . .
C33 N9 C32 124.1(5) . .
C33 N9 H9 118.1 . .
C32 N9 H9 117.9 . .
C33 N10 C34 126.4(5) . .
C33 N10 H10 116.7 . .
C34 N10 H10 116.8 . .
C21 C20 C25 121.0(7) . .
C21 C20 N6 117.6(8) . .
C25 C20 N6 121.3(8) . .
C22 C21 C20 118.5(7) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 121.3(7) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N7 C23 C24 123.8(7) . .
N7 C23 C22 117.6(6) . .
C24 C23 C22 118.7(6) . .
C25 C24 C23 120.6(7) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C20 119.8(7) . .
C24 C25 H25 120.1 . .
C20 C25 H25 120.1 . .
O7 C26 N8 124.1(6) . .
O7 C26 N7 124.0(6) . .
N8 C26 N7 111.9(6) . .
C28 C27 C32 120.3(5) . .
C28 C27 N8 122.0(5) . .
C32 C27 N8 117.7(6) . .
C29 C28 C27 120.4(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 120.5(6) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 118.9(6) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C32 C31 C30 121.0(5) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C31 C32 C27 118.9(5) . .
C31 C32 N9 120.5(5) . .
C27 C32 N9 120.6(5) . .
O8 C33 N9 125.1(6) . .
O8 C33 N10 124.5(5) . .
N9 C33 N10 110.3(5) . .
C35 C34 N10 122.5(5) . .
C35 C34 C37 120.5(5) . .
N10 C34 C37 116.9(5) . .
C34 C35 C36 120.9(6) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C38 C36 C35 120.2(6) . .
C38 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C38 C37 C37 118.4(7) 3_656 3_656
C38 C37 C34 123.2(5) 3_656 .
C37 C37 C34 118.4(6) 3_656 .
C36 C38 C37 121.5(6) . 3_656
C36 C38 H38 119.3 . .
C37 C38 H38 119.3 3_656 .
C101 N21 C93 110.4(4) . .
C101 N21 C105 111.6(5) . .
C93 N21 C105 106.9(4) . .
C101 N21 C97 105.9(4) . .
C93 N21 C97 111.3(5) . .
C105 N21 C97 110.8(4) . .
C94 C93 N21 117.7(4) . .
C94 C93 H93A 107.9 . .
N21 C93 H93A 107.9 . .
C94 C93 H93B 107.9 . .
N21 C93 H93B 107.9 . .
H93A C93 H93B 107.2 . .
C93 C94 C95 109.2(5) . .
C93 C94 H94A 109.8 . .
C95 C94 H94A 109.8 . .
C93 C94 H94B 109.8 . .
C95 C94 H94B 109.8 . .
H94A C94 H94B 108.3 . .
C96 C95 C94 115.0(5) . .
C96 C95 H95A 108.5 . .
C94 C95 H95A 108.5 . .
C96 C95 H95B 108.5 . .
C94 C95 H95B 108.5 . .
H95A C95 H95B 107.5 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C98 C97 N21 116.5(4) . .
C98 C97 H97A 108.2 . .
N21 C97 H97A 108.2 . .
C98 C97 H97B 108.2 . .
N21 C97 H97B 108.2 . .
H97A C97 H97B 107.3 . .
C97 C98 C99 111.9(5) . .
C97 C98 H98A 109.2 . .
C99 C98 H98A 109.2 . .
C97 C98 H98B 109.2 . .
C99 C98 H98B 109.2 . .
H98A C98 H98B 107.9 . .
C100 C99 C98 115.3(7) . .
C100 C99 H99A 108.5 . .
C98 C99 H99A 108.5 . .
C100 C99 H99B 108.5 . .
C98 C99 H99B 108.5 . .
H99A C99 H99B 107.5 . .
C99 C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C99 C100 H10D 109.5 . .
H10B C100 H10D 109.5 . .
H10C C100 H10D 109.5 . .
N21 C101 C102 115.7(4) . .
N21 C101 H10E 108.4 . .
C102 C101 H10E 108.4 . .
N21 C101 H10F 108.4 . .
C102 C101 H10F 108.4 . .
H10E C101 H10F 107.4 . .
C101 C102 C103 111.2(5) . .
C101 C102 H10G 109.4 . .
C103 C102 H10G 109.4 . .
C101 C102 H10H 109.4 . .
C103 C102 H10H 109.4 . .
H10G C102 H10H 108.0 . .
C104 C103 C102 114.0(5) . .
C104 C103 H10I 108.7 . .
C102 C103 H10I 108.7 . .
C104 C103 H10J 108.7 . .
C102 C103 H10J 108.7 . .
H10I C103 H10J 107.6 . .
C103 C104 H10K 109.5 . .
C103 C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
C103 C104 H10M 109.5 . .
H10K C104 H10M 109.5 . .
H10L C104 H10M 109.5 . .
C106 C105 N21 115.6(5) . .
C106 C105 H10N 108.4 . .
N21 C105 H10N 108.4 . .
C106 C105 H10O 108.4 . .
N21 C105 H10O 108.4 . .
H10N C105 H10O 107.4 . .
C105 C106 C107 109.9(6) . .
C105 C106 H10P 109.7 . .
C107 C106 H10P 109.7 . .
C105 C106 H10Q 109.7 . .
C107 C106 H10Q 109.7 . .
H10P C106 H10Q 108.2 . .
C106 C107 C108 109.8(9) . .
C106 C107 H10R 109.7 . .
C108 C107 H10R 109.7 . .
C106 C107 H10S 109.7 . .
C108 C107 H10S 109.7 . .
H10R C107 H10S 108.2 . .
C107 C108 H10T 109.5 . .
C107 C108 H10U 109.5 . .
H10T C108 H10U 109.5 . .
C107 C108 H10V 109.5 . .
H10T C108 H10V 109.5 . .
H10U C108 H10V 109.5 . .
C109 N22 C113 111.5(6) . .
C109 N22 C121 106.0(5) . .
C113 N22 C121 111.3(5) . .
C109 N22 C117 111.8(5) . .
C113 N22 C117 105.7(5) . .
C121 N22 C117 110.7(6) . .
N22 C109 C110 114.9(5) . .
N22 C109 H1 108.5 . .
C110 C109 H1 108.5 . .
N22 C109 H10W 108.5 . .
C110 C109 H10W 108.5 . .
H1 C109 H10W 107.5 . .
C111 C110 C109 110.5(6) . .
C111 C110 H11A 109.6 . .
C109 C110 H11A 109.6 . .
C111 C110 H11B 109.6 . .
C109 C110 H11B 109.6 . .
H11A C110 H11B 108.1 . .
C112 C111 C110 112.2(7) . .
C112 C111 H11C 109.2 . .
C110 C111 H11C 109.2 . .
C112 C111 H11D 109.2 . .
C110 C111 H11D 109.2 . .
H11C C111 H11D 107.9 . .
C111 C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C114 C113 N22 116.8(6) . .
C114 C113 H11H 108.1 . .
N22 C113 H11H 108.1 . .
C114 C113 H11I 108.1 . .
N22 C113 H11I 108.1 . .
H11H C113 H11I 107.3 . .
C113 C114 C115 108.1(7) . .
C113 C114 H11J 110.1 . .
C115 C114 H11J 110.1 . .
C113 C114 H11K 110.1 . .
C115 C114 H11K 110.1 . .
H11J C114 H11K 108.4 . .
C116 C115 C114 119.9(10) . .
C116 C115 H11L 107.3 . .
C114 C115 H11L 107.3 . .
C116 C115 H11M 107.3 . .
C114 C115 H11M 107.3 . .
H11L C115 H11M 106.9 . .
C115 C116 H11N 109.5 . .
C115 C116 H11O 109.5 . .
H11N C116 H11O 109.5 . .
C115 C116 H11P 109.5 . .
H11N C116 H11P 109.5 . .
H11O C116 H11P 109.5 . .
C118 C117 N22 115.6(5) . .
C118 C117 H11Q 108.4 . .
N22 C117 H11Q 108.4 . .
C118 C117 H11R 108.4 . .
N22 C117 H11R 108.4 . .
H11Q C117 H11R 107.4 . .
C117 C118 C119 110.0(5) . .
C117 C118 H11S 109.7 . .
C119 C118 H11S 109.7 . .
C117 C118 H11T 109.7 . .
C119 C118 H11T 109.7 . .
H11S C118 H11T 108.2 . .
C120 C119 C118 111.7(6) . .
C120 C119 H11U 109.3 . .
C118 C119 H11U 109.3 . .
C120 C119 H11V 109.3 . .
C118 C119 H11V 109.3 . .
H11U C119 H11V 107.9 . .
C119 C120 H12B 109.5 . .
C119 C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C119 C120 H12D 109.5 . .
H12B C120 H12D 109.5 . .
H12C C120 H12D 109.5 . .
N22 C121 C122 116.4(6) . .
N22 C121 H12E 108.2 . .
C122 C121 H12E 108.2 . .
N22 C121 H12F 108.2 . .
C122 C121 H12F 108.2 . .
H12E C121 H12F 107.3 . .
C123 C122 C121 110.9(6) . .
C123 C122 H12G 109.5 . .
C121 C122 H12G 109.5 . .
C123 C122 H12H 109.5 . .
C121 C122 H12H 109.5 . .
H12G C122 H12H 108.1 . .
C122 C123 C124 113.8(7) . .
C122 C123 H12I 108.8 . .
C124 C123 H12I 108.8 . .
C122 C123 H12J 108.8 . .
C124 C123 H12J 108.8 . .
H12I C123 H12J 107.7 . .
C123 C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C123 C124 H12M 109.5 . .
H12K C124 H12M 109.5 . .
H12L C124 H12M 109.5 . .
O17 C77 O18 124.3(5) . .
O17 C77 C78 117.6(5) . .
O18 C77 C78 118.1(5) . .
C83 C78 C79 118.2(5) . .
C83 C78 C77 121.7(5) . .
C79 C78 C77 120.1(5) . .
C80 C79 C78 119.1(5) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
C81 C80 C79 122.2(6) . .
C81 C80 H80 118.9 . .
C79 C80 H80 118.9 . .
C80 C81 C82 117.6(5) . .
C80 C81 C84 121.4(6) . .
C82 C81 C84 121.0(5) . .
C83 C82 C81 120.8(5) . .
C83 C82 H82 119.6 . .
C81 C82 H82 119.6 . .
C82 C83 C78 122.1(6) . .
C82 C83 H83 118.9 . .
C78 C83 H83 118.9 . .
O20 C84 O19 123.2(7) . .
O20 C84 C81 120.1(7) . .
O19 C84 C81 116.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.233(6) .
O2 N1 1.248(7) .
O3 C7 1.224(6) .
O4 C14 1.211(6) .
N1 C1 1.449(7) .
N2 C7 1.383(6) .
N2 C4 1.385(6) .
N2 H2 0.8601 .
N3 C7 1.371(6) .
N3 C8 1.416(6) .
N3 H3 0.8602 .
N4 C14 1.372(6) .
N4 C13 1.422(6) .
N4 H4 0.8602 .
N5 C14 1.375(7) .
N5 C15 1.419(6) .
N5 H5 0.8602 .
C1 C2 1.375(7) .
C1 C6 1.376(8) .
C2 C3 1.372(7) .
C2 H2A 0.9500 .
C3 C4 1.410(7) .
C3 H3A 0.9500 .
C4 C5 1.376(7) .
C5 C6 1.381(7) .
C5 H5A 0.9500 .
C6 H6 0.9500 .
C8 C9 1.390(7) .
C8 C13 1.396(7) .
C9 C10 1.367(7) .
C9 H9A 0.9500 .
C10 C11 1.391(7) .
C10 H10A 0.9500 .
C11 C12 1.389(7) .
C11 H11 0.9500 .
C12 C13 1.384(7) .
C12 H12A 0.9500 .
C15 C18 1.353(7) .
C15 C16 1.409(7) .
C16 C17 1.388(7) .
C16 C16 1.431(9) 3_575
C17 C19 1.376(8) .
C17 H17A 0.9500 .
C18 C19 1.419(8) 3_575
C18 H18A 0.9500 .
C19 C18 1.419(8) 3_575
C19 H19A 0.9500 .
O5 N6 1.213(9) .
O6 N6 1.254(8) .
O7 C26 1.221(7) .
O8 C33 1.198(6) .
N6 C20 1.474(9) .
N7 C23 1.381(7) .
N7 C26 1.388(7) .
N7 H7 0.8601 .
N8 C26 1.349(7) .
N8 C27 1.424(6) .
N8 H8 0.8603 .
N9 C33 1.370(6) .
N9 C32 1.420(6) .
N9 H9 0.8600 .
N10 C33 1.402(7) .
N10 C34 1.411(7) .
N10 H10 0.8601 .
C20 C21 1.381(9) .
C20 C25 1.383(9) .
C21 C22 1.371(8) .
C21 H21 0.9500 .
C22 C23 1.396(8) .
C22 H22 0.9500 .
C23 C24 1.381(8) .
C24 C25 1.364(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C27 C28 1.383(8) .
C27 C32 1.392(7) .
C28 C29 1.378(7) .
C28 H28 0.9500 .
C29 C30 1.381(7) .
C29 H29 0.9500 .
C30 C31 1.401(7) .
C30 H30 0.9500 .
C31 C32 1.385(7) .
C31 H31 0.9500 .
C34 C35 1.350(7) .
C34 C37 1.429(7) .
C35 C36 1.393(8) .
C35 H35 0.9500 .
C36 C38 1.365(8) .
C36 H36 0.9500 .
C37 C38 1.397(7) 3_656
C37 C37 1.428(10) 3_656
C38 C37 1.397(7) 3_656
C38 H38 0.9500 .
N21 C101 1.509(6) .
N21 C93 1.516(6) .
N21 C105 1.522(7) .
N21 C97 1.525(6) .
C93 C94 1.503(7) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.513(7) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.497(8) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.509(7) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.509(8) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.343(11) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C100 H10D 0.9800 .
C101 C102 1.509(7) .
C101 H10E 0.9900 .
C101 H10F 0.9900 .
C102 C103 1.522(7) .
C102 H10G 0.9900 .
C102 H10H 0.9900 .
C103 C104 1.515(8) .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C104 H10K 0.9800 .
C104 H10L 0.9800 .
C104 H10M 0.9800 .
C105 C106 1.513(8) .
C105 H10N 0.9900 .
C105 H10O 0.9900 .
C106 C107 1.541(9) .
C106 H10P 0.9900 .
C106 H10Q 0.9900 .
C107 C108 1.552(14) .
C107 H10R 0.9900 .
C107 H10S 0.9900 .
C108 H10T 0.9800 .
C108 H10U 0.9800 .
C108 H10V 0.9800 .
N22 C109 1.499(8) .
N22 C113 1.512(7) .
N22 C121 1.516(8) .
N22 C117 1.534(7) .
C109 C110 1.518(9) .
C109 H1 0.9900 .
C109 H10W 0.9900 .
C110 C111 1.518(9) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.515(10) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 C114 1.505(9) .
C113 H11H 0.9900 .
C113 H11I 0.9900 .
C114 C115 1.584(11) .
C114 H11J 0.9900 .
C114 H11K 0.9900 .
C115 C116 1.362(13) .
C115 H11L 0.9900 .
C115 H11M 0.9900 .
C116 H11N 0.9800 .
C116 H11O 0.9800 .
C116 H11P 0.9800 .
C117 C118 1.528(8) .
C117 H11Q 0.9900 .
C117 H11R 0.9900 .
C118 C119 1.540(8) .
C118 H11S 0.9900 .
C118 H11T 0.9900 .
C119 C120 1.529(9) .
C119 H11U 0.9900 .
C119 H11V 0.9900 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C120 H12D 0.9800 .
C121 C122 1.532(9) .
C121 H12E 0.9900 .
C121 H12F 0.9900 .
C122 C123 1.514(9) .
C122 H12G 0.9900 .
C122 H12H 0.9900 .
C123 C124 1.527(10) .
C123 H12I 0.9900 .
C123 H12J 0.9900 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C124 H12M 0.9800 .
O17 C77 1.256(6) .
O18 C77 1.262(6) .
O19 C84 1.247(8) .
O20 C84 1.234(7) .
C77 C78 1.506(7) .
C78 C83 1.364(7) .
C78 C79 1.385(7) .
C79 C80 1.381(7) .
C79 H79 0.9500 .
C80 C81 1.368(7) .
C80 H80 0.9500 .
C81 C82 1.373(7) .
C81 C84 1.498(8) .
C82 C83 1.357(7) .
C82 H82 0.9500 .
C83 H83 0.9500 .
