#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000790.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_7000790
loop_
_publ_author_name
'Huang, Wei'
'Wu, Dayu'
'Guo, Dong'
'Zhu, Xiang'
'He, Cheng'
'Meng, Qingjin'
'Duan, Chunying'
_publ_section_title
;
 Efficient near-infrared emission of a Ytterbium(iii) compound with a
 green light rhodamine donor
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2081
_journal_page_last               2084
_journal_paper_doi               10.1039/b820131e
_journal_year                    2009
_chemical_formula_moiety         Yb(C36H33N5O3)2Cl.(H2O)10
_chemical_formula_sum            'C72 H86 Cl Gd N10 O16'
_chemical_formula_weight         1540.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.9810(10)
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                104.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5115(9)
_cell_length_b                   16.1745(11)
_cell_length_c                   20.393(2)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.22
_cell_volume                     3772.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                7749
_reflns_number_total             13116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820131e.txt
_cod_data_source_block           gd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3772.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000790
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.67044(3) 0.75727(2) 0.680805(15) 0.04564(10) Uani 1 1 d . . .
O1 O 0.4848(3) 0.7272(3) 0.6276(2) 0.0627(13) Uani 1 1 d . . .
O2 O 0.8633(3) 0.8271(3) 0.74666(19) 0.0541(12) Uani 1 1 d . . .
O3 O 0.8126(4) 0.9417(3) 0.9484(2) 0.0648(13) Uani 1 1 d . . .
O4 O 0.6748(4) 0.6311(3) 0.7120(2) 0.0650(13) Uani 1 1 d . . .
O5 O 0.7328(3) 0.8950(2) 0.65078(18) 0.0512(11) Uani 1 1 d . . .
O6 O 0.9626(3) 0.8380(3) 0.5170(2) 0.0567(12) Uani 1 1 d . . .
N1 N 0.6216(4) 0.6639(3) 0.5585(2) 0.0482(14) Uani 1 1 d . . .
N2 N 0.8281(4) 0.7186(3) 0.6260(2) 0.0515(14) Uani 1 1 d . . .
N3 N 0.9365(4) 0.7537(3) 0.6663(2) 0.0616(16) Uani 1 1 d . . .
H3B H 0.9934 0.7404 0.6526 0.074 Uiso 1 1 calc R . .
N4 N 0.8358(5) 1.2208(4) 0.9142(3) 0.0835(19) Uani 1 1 d . B .
H4B H 0.8669 1.2622 0.8972 0.100 Uiso 1 1 calc R . .
N6 N 0.6002(4) 0.7533(3) 0.7877(2) 0.0481(14) Uani 1 1 d . . .
N7 N 0.6394(4) 0.8983(3) 0.7534(2) 0.0445(13) Uani 1 1 d . . .
N8 N 0.6718(4) 0.9749(3) 0.7343(2) 0.0486(14) Uani 1 1 d . . .
H8A H 0.6606 1.0238 0.7554 0.058 Uiso 1 1 calc R . .
N9 N 1.3201(4) 0.9722(4) 0.6678(3) 0.0719(18) Uani 1 1 d . . .
H9A H 1.3639 1.0172 0.7012 0.086 Uiso 1 1 calc R . .
N10 N 0.6347(5) 0.7054(4) 0.3371(3) 0.079(2) Uani 1 1 d . . .
H10B H 0.5675 0.7047 0.3196 0.094 Uiso 1 1 calc R . .
C1 C 0.4407(5) 0.6783(4) 0.5610(3) 0.059(2) Uani 1 1 d . . .
C2 C 0.3310(6) 0.6591(4) 0.5264(3) 0.077(2) Uani 1 1 d . . .
H2A H 0.2816 0.6826 0.5494 0.092 Uiso 1 1 calc R . .
C3 C 0.2907(7) 0.6056(5) 0.4580(4) 0.084(3) Uani 1 1 d . . .
H3A H 0.2160 0.5958 0.4359 0.101 Uiso 1 1 calc R . .
C4 C 0.3583(6) 0.5675(5) 0.4228(4) 0.078(2) Uani 1 1 d . . .
H4A H 0.3291 0.5296 0.3778 0.093 Uiso 1 1 calc R . .
C5 C 0.4728(6) 0.5856(4) 0.4549(3) 0.058(2) Uani 1 1 d . . .
C6 C 0.5505(6) 0.5496(4) 0.4251(3) 0.067(2) Uani 1 1 d . . .
H6A H 0.5270 0.5106 0.3803 0.080 Uiso 1 1 calc R . .
C7 C 0.6577(6) 0.5699(4) 0.4594(3) 0.062(2) Uani 1 1 d . . .
H7A H 0.7085 0.5450 0.4392 0.075 Uiso 1 1 calc R . .
C8 C 0.6925(5) 0.6296(4) 0.5266(3) 0.0530(18) Uani 1 1 d . . .
C9 C 0.5121(6) 0.6413(4) 0.5234(3) 0.0533(18) Uani 1 1 d . . .
C10 C 0.8081(5) 0.6611(4) 0.5671(3) 0.0574(19) Uani 1 1 d . . .
H10A H 0.8649 0.6404 0.5509 0.069 Uiso 1 1 calc R . .
C11 C 0.9469(5) 0.8111(4) 0.7293(3) 0.0504(17) Uani 1 1 d . . .
C12 C 1.0626(5) 0.8538(4) 0.7744(3) 0.0566(19) Uani 1 1 d . . .
C13 C 1.1564(5) 0.8413(5) 0.7519(3) 0.076(2) Uani 1 1 d . . .
H13A H 1.1480 0.8059 0.7070 0.091 Uiso 1 1 calc R . .
C14 C 1.2644(6) 0.8806(5) 0.7951(4) 0.093(3) Uani 1 1 d . . .
H14A H 1.3273 0.8710 0.7791 0.112 Uiso 1 1 calc R . .
C15 C 1.2775(6) 0.9325(5) 0.8601(4) 0.094(3) Uani 1 1 d . . .
H15A H 1.3494 0.9578 0.8893 0.113 Uiso 1 1 calc R . .
C16 C 1.1832(6) 0.9484(5) 0.8837(4) 0.079(2) Uani 1 1 d . . .
H16A H 1.1931 0.9863 0.9279 0.095 Uiso 1 1 calc R . .
C17 C 1.0743(5) 0.9078(4) 0.8413(3) 0.0553(18) Uani 1 1 d . . .
C18 C 0.9781(5) 0.9185(4) 0.8745(3) 0.0510(18) Uani 1 1 d . . .
C19 C 0.9454(5) 0.9968(4) 0.8835(3) 0.0503(18) Uani 1 1 d . . .
C20 C 0.9895(6) 1.0662(4) 0.8561(3) 0.062(2) Uani 1 1 d . . .
H20A H 1.0450 1.0615 0.8309 0.074 Uiso 1 1 calc R . .
C21 C 0.9546(6) 1.1399(4) 0.8647(3) 0.064(2) Uani 1 1 d . . .
C22 C 0.8696(6) 1.1495(4) 0.9046(3) 0.062(2) Uani 1 1 d . . .
C23 C 0.8234(6) 1.0790(4) 0.9310(3) 0.067(2) Uani 1 1 d . . .
H23A H 0.7668 1.0821 0.9555 0.080 Uiso 1 1 calc R . .
C24 C 0.8619(5) 1.0056(4) 0.9205(3) 0.0555(19) Uani 1 1 d . . .
C25 C 0.8446(6) 0.8662(4) 0.9423(3) 0.060(2) Uani 1 1 d . . .
C26 C 0.7932(7) 0.8096(4) 0.9744(3) 0.077(2) Uani 1 1 d . C .
H26A H 0.7402 0.8217 0.9997 0.092 Uiso 1 1 calc R . .
C27 C 0.8250(7) 0.7280(5) 0.9674(3) 0.089(3) Uani 1 1 d D . .
C28 C 0.9034(7) 0.7112(4) 0.9281(4) 0.081(3) Uani 1 1 d . C .
C29 C 0.9519(6) 0.7710(4) 0.8975(3) 0.070(2) Uani 1 1 d . . .
H29A H 1.0038 0.7587 0.8713 0.085 Uiso 1 1 calc R C .
C30 C 0.9260(5) 0.8526(4) 0.9039(3) 0.0547(19) Uani 1 1 d . C .
C31 C 0.7502(7) 1.2340(5) 0.9514(5) 0.109(3) Uani 1 1 d . . .
H31C H 0.7702 1.2252 0.9965 0.131 Uiso 0.35 1 calc PR A 2
H31D H 0.6789 1.1887 0.9265 0.131 Uiso 0.35 1 calc PR A 2
H31A H 0.6888 1.1791 0.9352 0.131 Uiso 0.65 1 d PR A 1
H31B H 0.7221 1.2785 0.9374 0.131 Uiso 0.65 1 d PR A 1
C32 C 0.7736(14) 1.2567(10) 1.0225(8) 0.142(6) Uiso 0.65 1 d P B 1
H32A H 0.7915 1.2089 1.0373 0.213 Uiso 0.65 1 calc PR B 1
H32B H 0.7085 1.2670 1.0386 0.213 Uiso 0.65 1 calc PR B 1
H32C H 0.8371 1.3101 1.0412 0.213 Uiso 0.65 1 calc PR B 1
C32' C 0.7315(18) 1.3328(12) 0.9627(11) 0.087(7) Uiso 0.35 1 d P B 2
H32D H 0.6727 1.3362 0.9876 0.131 Uiso 0.35 1 calc PR B 2
H32E H 0.7101 1.3419 0.9184 0.131 Uiso 0.35 1 calc PR B 2
H32F H 0.8008 1.3782 0.9887 0.131 Uiso 0.35 1 calc PR B 2
C33 C 1.0040(7) 1.2144(4) 0.8336(4) 0.093(3) Uani 1 1 d . . .
H33A H 1.0589 1.1989 0.8088 0.140 Uiso 1 1 calc R . .
H33B H 1.0398 1.2693 0.8702 0.140 Uiso 1 1 calc R . .
H33C H 0.9441 1.2218 0.8024 0.140 Uiso 1 1 calc R . .
N5 N 0.8174(8) 0.6696(6) 1.0050(5) 0.078(4) Uiso 0.443(8) 1 d PD C 1
H5A H 0.8583 0.6344 1.0067 0.094 Uiso 0.443(8) 1 calc PR C 1
C34 C 0.7215(9) 0.6767(6) 1.0449(6) 0.064(5) Uiso 0.443(8) 1 d PD C 1
H34A H 0.6584 0.6845 1.0157 0.077 Uiso 0.443(8) 1 calc PR C 1
H34B H 0.7498 0.7277 1.0862 0.077 Uiso 0.443(8) 1 calc PR C 1
C35 C 0.6818(14) 0.5882(7) 1.0652(8) 0.092(6) Uiso 0.443(8) 1 d PD C 1
H35A H 0.6257 0.5923 1.0922 0.138 Uiso 0.443(8) 1 calc PR C 1
H35B H 0.7457 0.5795 1.0920 0.138 Uiso 0.443(8) 1 calc PR C 1
H35C H 0.6497 0.5386 1.0239 0.138 Uiso 0.443(8) 1 calc PR C 1
N5' N 0.7606(7) 0.6723(6) 0.9976(4) 0.071(3) Uiso 0.557(8) 1 d PD C 2
H5'A H 0.7709 0.6208 0.9921 0.086 Uiso 0.557(8) 1 calc PR C 2
C34' C 0.6710(9) 0.6901(7) 1.0405(6) 0.121(6) Uiso 0.557(8) 1 d PD C 2
H34C H 0.7072 0.7406 1.0816 0.145 Uiso 0.557(8) 1 calc PR C 2
H34D H 0.6122 0.7045 1.0129 0.145 Uiso 0.557(8) 1 calc PR C 2
C35' C 0.6171(16) 0.6055(10) 1.0622(9) 0.161(9) Uiso 0.557(8) 1 d PD C 2
H35D H 0.5602 0.6160 1.0871 0.242 Uiso 0.557(8) 1 calc PR C 2
H35E H 0.6750 0.5931 1.0914 0.242 Uiso 0.557(8) 1 calc PR C 2
H35F H 0.5831 0.5552 1.0215 0.242 Uiso 0.557(8) 1 calc PR C 2
C36 C 0.9267(7) 0.6223(5) 0.9168(4) 0.110(3) Uani 1 1 d U . .
H36A H 0.9816 0.6202 0.8887 0.165 Uiso 1 1 calc R C .
H36B H 0.8576 0.5749 0.8938 0.165 Uiso 1 1 calc R . .
H36C H 0.9557 0.6153 0.9607 0.165 Uiso 1 1 calc R . .
C37 C 0.6281(6) 0.6113(4) 0.7632(3) 0.066(2) Uani 1 1 d . . .
C38 C 0.6153(7) 0.5312(5) 0.7796(4) 0.082(2) Uani 1 1 d U . .
H38A H 0.6418 0.4876 0.7546 0.099 Uiso 1 1 calc R . .
C39 C 0.5622(7) 0.5152(5) 0.8343(4) 0.096(2) Uani 1 1 d U . .
H39A H 0.5571 0.4618 0.8450 0.116 Uiso 1 1 calc R . .
C40 C 0.5190(7) 0.5745(5) 0.8713(4) 0.092(2) Uani 1 1 d U . .
H40A H 0.4815 0.5609 0.9052 0.110 Uiso 1 1 calc R . .
C41 C 0.5313(7) 0.6562(5) 0.8579(3) 0.074(2) Uani 1 1 d . . .
C42 C 0.4944(6) 0.7257(5) 0.8934(3) 0.084(3) Uani 1 1 d . . .
H42A H 0.4567 0.7172 0.9284 0.101 Uiso 1 1 calc R . .
C43 C 0.5123(6) 0.8051(4) 0.8783(3) 0.069(2) Uani 1 1 d . . .
H43A H 0.4878 0.8503 0.9031 0.083 Uiso 1 1 calc R . .
C44 C 0.5683(5) 0.8180(4) 0.8246(3) 0.0530(18) Uani 1 1 d . . .
C45 C 0.5849(6) 0.6741(4) 0.8040(3) 0.060(2) Uani 1 1 d . . .
C46 C 0.5939(5) 0.8994(4) 0.8055(3) 0.0530(18) Uani 1 1 d . . .
H46A H 0.5783 0.9499 0.8297 0.064 Uiso 1 1 calc R . .
C47 C 0.7212(5) 0.9686(4) 0.6813(3) 0.0462(16) Uani 1 1 d . . .
C48 C 0.7639(5) 1.0495(4) 0.6578(3) 0.0452(16) Uani 1 1 d . . .
C49 C 0.7314(5) 1.1257(4) 0.6823(3) 0.0617(19) Uani 1 1 d . . .
H49A H 0.6820 1.1259 0.7122 0.074 Uiso 1 1 calc R . .
C50 C 0.7728(6) 1.1999(4) 0.6621(4) 0.071(2) Uani 1 1 d . . .
H50A H 0.7510 1.2506 0.6778 0.085 Uiso 1 1 calc R . .
C51 C 0.8466(6) 1.1995(4) 0.6186(4) 0.075(2) Uani 1 1 d . . .
H51A H 0.8755 1.2506 0.6057 0.090 Uiso 1 1 calc R . .
C52 C 0.8771(6) 1.1283(4) 0.5952(3) 0.065(2) Uani 1 1 d . . .
H52A H 0.9274 1.1300 0.5659 0.078 Uiso 1 1 calc R . .
C53 C 0.8363(5) 1.0508(4) 0.6129(3) 0.0497(17) Uani 1 1 d . . .
C54 C 0.8788(5) 0.9721(4) 0.5816(3) 0.0498(17) Uani 1 1 d . . .
C55 C 0.9876(5) 0.9719(4) 0.6067(3) 0.0468(16) Uani 1 1 d . . .
C56 C 1.0677(5) 1.0381(4) 0.6660(3) 0.0604(19) Uani 1 1 d . . .
H56A H 1.0437 1.0833 0.6912 0.072 Uiso 1 1 calc R . .
C57 C 1.1742(5) 1.0386(4) 0.6871(3) 0.0582(19) Uani 1 1 d . . .
C58 C 1.2130(5) 0.9724(4) 0.6485(3) 0.061(2) Uani 1 1 d . . .
C59 C 1.1361(6) 0.9053(4) 0.5927(3) 0.063(2) Uani 1 1 d . . .
H59A H 1.1594 0.8589 0.5687 0.076 Uiso 1 1 calc R . .
C60 C 1.0286(5) 0.9059(4) 0.5725(3) 0.0506(17) Uani 1 1 d . . .
C61 C 0.8564(5) 0.8394(4) 0.4898(3) 0.0506(17) Uani 1 1 d . . .
C62 C 0.7998(5) 0.7721(4) 0.4296(3) 0.0573(19) Uani 1 1 d . . .
H62A H 0.8332 0.7296 0.4105 0.069 Uiso 1 1 calc R . .
C63 C 0.6898(6) 0.7685(4) 0.3974(3) 0.060(2) Uani 1 1 d . . .
C64 C 0.6373(6) 0.8307(4) 0.4304(3) 0.0601(19) Uani 1 1 d . . .
C65 C 0.6991(5) 0.8956(4) 0.4896(3) 0.0584(19) Uani 1 1 d . . .
H65A H 0.6652 0.9367 0.5105 0.070 Uiso 1 1 calc R . .
C66 C 0.8102(5) 0.9044(4) 0.5209(3) 0.0504(17) Uani 1 1 d . . .
C67 C 1.3703(6) 0.9041(5) 0.6385(3) 0.076(2) Uani 1 1 d . . .
H67A H 1.3136 0.8459 0.6253 0.092 Uiso 1 1 calc R . .
H67B H 1.4319 0.9044 0.6737 0.092 Uiso 1 1 calc R . .
C68 C 1.4153(6) 0.9179(5) 0.5758(4) 0.099(3) Uani 1 1 d . . .
H68A H 1.4469 0.8710 0.5584 0.149 Uiso 1 1 calc R . .
H68B H 1.4731 0.9746 0.5888 0.149 Uiso 1 1 calc R . .
H68C H 1.3545 0.9167 0.5404 0.149 Uiso 1 1 calc R . .
C69 C 1.2506(6) 1.1063(4) 0.7501(4) 0.078(2) Uani 1 1 d . . .
H69A H 1.2118 1.1468 0.7698 0.117 Uiso 1 1 calc R . .
H69B H 1.3167 1.1390 0.7381 0.117 Uiso 1 1 calc R . .
H69C H 1.2730 1.0772 0.7832 0.117 Uiso 1 1 calc R . .
C70 C 0.6780(7) 0.6390(5) 0.2992(4) 0.100(3) Uani 1 1 d . . .
H70A H 0.7201 0.6173 0.3316 0.120 Uiso 1 1 calc R . .
H70B H 0.6149 0.5888 0.2695 0.120 Uiso 1 1 calc R . .
C71 C 0.7498(10) 0.6731(6) 0.2581(5) 0.153(4) Uani 1 1 d . . .
H71A H 0.7778 0.6270 0.2344 0.229 Uiso 1 1 calc R . .
H71B H 0.8124 0.7227 0.2873 0.229 Uiso 1 1 calc R . .
H71C H 0.7077 0.6926 0.2247 0.229 Uiso 1 1 calc R . .
C72 C 0.5161(6) 0.8213(5) 0.4003(4) 0.085(3) Uani 1 1 d . . .
H72A H 0.4936 0.8681 0.4281 0.128 Uiso 1 1 calc R . .
H72B H 0.4681 0.7643 0.3998 0.128 Uiso 1 1 calc R . .
H72C H 0.5091 0.8255 0.3538 0.128 Uiso 1 1 calc R . .
Cl1 Cl 0.53423(18) 1.09757(14) 1.79261(11) 0.0982(7) Uani 1 1 d . . .
O2W O 1.5305(5) 1.0240(4) 0.9879(3) 0.0256(15) Uiso 0.50 1 d P . .
O1W O 0.4320(4) 0.7114(3) 1.2225(2) 0.0825(16) Uani 1 1 d . . .
O3W O 1.0865(4) 0.6639(4) 1.5957(3) 0.128(2) Uani 1 1 d U . .
O4W O 1.1230(7) 1.4202(5) 1.2747(4) 0.113(3) Uani 0.67 1 d P . .
O5W O 1.1405(10) 1.5047(8) 1.8459(8) 0.167(6) Uani 0.50 1 d P . .
O6W O 1.0626(13) 1.5703(7) 1.2808(8) 0.168(7) Uani 0.50 1 d P . .
O7W O 1.5464(11) 1.3411(9) 0.9289(7) 0.148(5) Uani 0.50 1 d P . .
O8W O 1.4484(7) 1.1539(5) 0.9343(4) 0.188(3) Uani 1 1 d U . .
O9W O 2.3123(6) 1.6937(5) 1.6979(3) 0.155(3) Uani 1 1 d U . .
O11W O 0.9572(6) 0.6056(5) 1.4205(4) 0.175(3) Uani 1 1 d U . .
O12W O 1.1921(8) 1.6123(6) 1.1954(6) 0.161(4) Uani 0.67 1 d PU . .
O10W O 0.9998(7) 1.5658(5) 1.0720(4) 0.055(2) Uiso 0.50 1 d P . .
O13W O 0.7675(15) 1.4711(11) 0.9920(9) 0.113(6) Uiso 0.33 1 d P . .
O14W O 1.1260(15) 1.6660(11) 1.7996(9) 0.118(6) Uiso 0.33 1 d P . .
O15W O 2.2614(19) 1.5487(14) 1.7157(11) 0.158(8) Uiso 0.33 1 d P . .
O16W O 1.0000 0.5000 1.5000 0.161(12) Uiso 0.33 2 d SP . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O4 103.94(16) . . ?
O1 Gd1 O2 165.42(14) . . ?
O4 Gd1 O2 88.17(15) . . ?
O1 Gd1 O5 93.97(14) . . ?
O4 Gd1 O5 160.65(15) . . ?
O2 Gd1 O5 75.30(13) . . ?
O1 Gd1 N1 66.73(15) . . ?
O4 Gd1 N1 87.54(14) . . ?
O2 Gd1 N1 122.78(15) . . ?
O5 Gd1 N1 92.97(14) . . ?
O1 Gd1 N6 85.85(15) . . ?
O4 Gd1 N6 67.58(15) . . ?
O2 Gd1 N6 91.46(14) . . ?
O5 Gd1 N6 121.87(14) . . ?
N1 Gd1 N6 137.54(15) . . ?
O1 Gd1 N2 127.64(14) . . ?
O4 Gd1 N2 79.34(16) . . ?
O2 Gd1 N2 61.96(13) . . ?
O5 Gd1 N2 83.97(14) . . ?
N1 Gd1 N2 61.18(15) . . ?
N6 Gd1 N2 138.33(16) . . ?
O1 Gd1 N7 82.98(14) . . ?
O4 Gd1 N7 127.47(15) . . ?
O2 Gd1 N7 83.19(13) . . ?
O5 Gd1 N7 61.31(14) . . ?
N1 Gd1 N7 139.16(15) . . ?
N6 Gd1 N7 61.01(15) . . ?
N2 Gd1 N7 136.49(14) . . ?
C1 O1 Gd1 123.0(4) . . ?
C11 O2 Gd1 125.6(3) . . ?
C24 O3 C25 120.9(5) . . ?
C37 O4 Gd1 121.5(4) . . ?
C47 O5 Gd1 125.3(4) . . ?
C60 O6 C61 119.0(5) . . ?
C8 N1 C9 118.1(5) . . ?
C8 N1 Gd1 124.7(4) . . ?
C9 N1 Gd1 117.1(4) . . ?
C10 N2 N3 119.9(5) . . ?
C10 N2 Gd1 122.4(4) . . ?
N3 N2 Gd1 117.1(3) . . ?
C11 N3 N2 114.8(5) . . ?
C11 N3 H3B 122.6 . . ?
N2 N3 H3B 122.6 . . ?
C22 N4 C31 123.9(7) . . ?
C22 N4 H4B 118.0 . . ?
C31 N4 H4B 118.0 . . ?
C44 N6 C45 119.9(5) . . ?
C44 N6 Gd1 124.2(4) . . ?
C45 N6 Gd1 115.5(4) . . ?
C46 N7 N8 119.4(5) . . ?
C46 N7 Gd1 122.7(4) . . ?
N8 N7 Gd1 117.9(3) . . ?
C47 N8 N7 115.4(5) . . ?
C47 N8 H8A 122.3 . . ?
N7 N8 H8A 122.3 . . ?
C58 N9 C67 127.1(5) . . ?
C58 N9 H9A 116.5 . . ?
C67 N9 H9A 116.5 . . ?
C63 N10 C70 126.0(6) . . ?
C63 N10 H10B 117.0 . . ?
C70 N10 H10B 117.0 . . ?
O1 C1 C2 125.5(6) . . ?
O1 C1 C9 118.0(6) . . ?
C2 C1 C9 116.4(6) . . ?
C1 C2 C3 122.1(7) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C9 116.6(6) . . ?
C6 C5 C4 125.3(6) . . ?
C9 C5 C4 118.1(7) . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 118.8(6) . . ?
C6 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N1 C8 C7 122.5(6) . . ?
N1 C8 C10 113.7(5) . . ?
C7 C8 C10 123.8(6) . . ?
N1 C9 C5 122.5(6) . . ?
N1 C9 C1 115.1(5) . . ?
C5 C9 C1 122.5(6) . . ?
N2 C10 C8 116.7(6) . . ?
N2 C10 H10A 121.7 . . ?
C8 C10 H10A 121.7 . . ?
O2 C11 N3 120.2(5) . . ?
O2 C11 C12 122.3(5) . . ?
N3 C11 C12 117.5(5) . . ?
C13 C12 C17 120.0(6) . . ?
C13 C12 C11 121.6(6) . . ?
C17 C12 C11 118.4(6) . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C12 C17 C16 118.4(6) . . ?
C12 C17 C18 124.9(5) . . ?
C16 C17 C18 116.4(6) . . ?
C19 C18 C30 118.8(6) . . ?
C19 C18 C17 121.7(6) . . ?
C30 C18 C17 119.2(6) . . ?
C24 C19 C20 117.2(6) . . ?
C24 C19 C18 118.6(6) . . ?
C20 C19 C18 124.1(6) . . ?
C21 C20 C19 122.6(7) . . ?
C21 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 C33 121.3(7) . . ?
C22 C21 C33 118.8(6) . . ?
N4 C22 C23 121.5(7) . . ?
N4 C22 C21 120.7(7) . . ?
C23 C22 C21 117.8(6) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
O3 C24 C23 115.4(6) . . ?
O3 C24 C19 122.0(6) . . ?
C23 C24 C19 122.7(7) . . ?
C26 C25 O3 115.5(7) . . ?
C26 C25 C30 125.0(7) . . ?
O3 C25 C30 119.5(6) . . ?
C25 C26 C27 116.1(8) . . ?
C25 C26 H26A 121.9 . . ?
C27 C26 H26A 121.9 . . ?
N5 C27 N5' 30.6(5) . . ?
N5 C27 C28 104.7(8) . . ?
N5' C27 C28 128.4(8) . . ?
N5 C27 C26 132.7(8) . . ?
N5' C27 C26 110.8(8) . . ?
C28 C27 C26 120.4(7) . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 C36 120.7(8) . . ?
C27 C28 C36 118.9(7) . . ?
C28 C29 C30 121.7(7) . . ?
C28 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C25 C30 C18 120.1(6) . . ?
C25 C30 C29 116.5(6) . . ?
C18 C30 C29 123.4(7) . . ?
C32 C31 N4 120.8(10) . . ?
C32 C31 C32' 84.5(11) . . ?
N4 C31 C32' 114.6(10) . . ?
C32 C31 H31C 24.1 . . ?
N4 C31 H31C 108.6 . . ?
C32' C31 H31C 108.6 . . ?
C32 C31 H31D 117.3 . . ?
N4 C31 H31D 108.6 . . ?
C32' C31 H31D 108.6 . . ?
H31C C31 H31D 107.6 . . ?
C32 C31 H31A 106.3 . . ?
N4 C31 H31A 106.8 . . ?
C32' C31 H31A 123.2 . . ?
H31C C31 H31A 92.3 . . ?
H31D C31 H31A 17.6 . . ?
C32 C31 H31B 108.1 . . ?
N4 C31 H31B 107.3 . . ?
C32' C31 H31B 25.1 . . ?
H31C C31 H31B 131.9 . . ?
H31D C31 H31B 89.8 . . ?
H31A C31 H31B 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32' H31B 27.8 . . ?
C31 C32' H32D 109.5 . . ?
H31B C32' H32D 112.4 . . ?
C31 C32' H32E 109.5 . . ?
H31B C32' H32E 83.0 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H31B C32' H32F 128.7 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 N5 C34 108.2(8) . . ?
C27 N5 H5A 125.9 . . ?
C34 N5 H5A 125.9 . . ?
N5 C34 C35 107.8(9) . . ?
N5 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
N5 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 N5' C34' 128.7(9) . . ?
C27 N5' H5'A 115.7 . . ?
C34' N5' H5'A 115.7 . . ?
C35' C34' N5' 109.9(10) . . ?
C35' C34' H34C 109.7 . . ?
N5' C34' H34C 109.7 . . ?
C35' C34' H34D 109.7 . . ?
N5' C34' H34D 109.7 . . ?
H34C C34' H34D 108.2 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 124.7(7) . . ?
O4 C37 C45 119.4(6) . . ?
C38 C37 C45 115.8(7) . . ?
C37 C38 C39 120.8(7) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C40 C39 C38 122.5(8) . . ?
C40 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C39 C40 C41 119.0(8) . . ?
C39 C40 H40A 120.5 . . ?
C41 C40 H40A 120.5 . . ?
C40 C41 C42 125.6(7) . . ?
C40 C41 C45 119.5(7) . . ?
C42 C41 C45 114.9(7) . . ?
C43 C42 C41 122.1(7) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.9 . . ?
C42 C43 C44 119.3(7) . . ?
C42 C43 H43A 120.4 . . ?
C44 C43 H43A 120.4 . . ?
N6 C44 C43 120.8(6) . . ?
N6 C44 C46 115.2(5) . . ?
C43 C44 C46 124.0(6) . . ?
N6 C45 C41 122.8(6) . . ?
N6 C45 C37 114.9(6) . . ?
C41 C45 C37 122.3(7) . . ?
N7 C46 C44 116.0(6) . . ?
N7 C46 H46A 122.0 . . ?
C44 C46 H46A 122.0 . . ?
O5 C47 N8 120.1(6) . . ?
O5 C47 C48 120.2(5) . . ?
N8 C47 C48 119.7(5) . . ?
C53 C48 C49 119.0(6) . . ?
C53 C48 C47 121.2(5) . . ?
C49 C48 C47 119.8(5) . . ?
C50 C49 C48 119.5(6) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
C49 C50 C51 120.0(7) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 121.0(7) . . ?
C52 C51 H51A 119.5 . . ?
C50 C51 H51A 119.5 . . ?
C51 C52 C53 121.6(7) . . ?
C51 C52 H52A 119.2 . . ?
C53 C52 H52A 119.2 . . ?
C52 C53 C48 119.0(6) . . ?
C52 C53 C54 116.3(5) . . ?
C48 C53 C54 124.8(5) . . ?
C55 C54 C66 119.6(6) . . ?
C55 C54 C53 120.8(5) . . ?
C66 C54 C53 119.2(5) . . ?
C54 C55 C60 119.8(5) . . ?
C54 C55 C56 125.5(6) . . ?
C60 C55 C56 114.7(6) . . ?
C57 C56 C55 124.2(6) . . ?
C57 C56 H56A 117.9 . . ?
C55 C56 H56A 117.9 . . ?
C56 C57 C58 118.7(6) . . ?
C56 C57 C69 121.4(6) . . ?
C58 C57 C69 119.9(6) . . ?
N9 C58 C59 121.6(6) . . ?
N9 C58 C57 120.0(6) . . ?
C59 C58 C57 118.3(6) . . ?
C60 C59 C58 121.7(6) . . ?
C60 C59 H59A 119.1 . . ?
C58 C59 H59A 119.1 . . ?
C59 C60 O6 116.2(6) . . ?
C59 C60 C55 122.2(5) . . ?
O6 C60 C55 121.6(5) . . ?
O6 C61 C62 114.8(6) . . ?
O6 C61 C66 122.2(5) . . ?
C62 C61 C66 123.0(6) . . ?
C61 C62 C63 118.8(6) . . ?
C61 C62 H62A 120.6 . . ?
C63 C62 H62A 120.6 . . ?
N10 C63 C62 119.9(6) . . ?
N10 C63 C64 120.7(6) . . ?
C62 C63 C64 119.4(5) . . ?
C65 C64 C63 118.0(6) . . ?
C65 C64 C72 122.3(6) . . ?
C63 C64 C72 119.7(5) . . ?
C64 C65 C66 124.2(6) . . ?
C64 C65 H65A 117.9 . . ?
C66 C65 H65A 117.9 . . ?
C61 C66 C65 116.3(5) . . ?
C61 C66 C54 117.5(6) . . ?
C65 C66 C54 126.2(6) . . ?
N9 C67 C68 113.0(6) . . ?
N9 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
N9 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C57 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N10 112.2(8) . . ?
C71 C70 H70A 109.2 . . ?
N10 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
N10 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72A 109.5 . . ?
C64 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C64 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
Gd1 O1 2.286(4) . ?
Gd1 O4 2.291(4) . ?
Gd1 O2 2.410(4) . ?
Gd1 O5 2.421(4) . ?
Gd1 N1 2.476(4) . ?
Gd1 N6 2.479(5) . ?
Gd1 N2 2.546(5) . ?
Gd1 N7 2.558(4) . ?
O1 C1 1.345(7) . ?
O2 C11 1.221(7) . ?
O3 C24 1.354(7) . ?
O3 C25 1.365(7) . ?
O4 C37 1.333(8) . ?
O5 C47 1.257(6) . ?
O6 C60 1.352(6) . ?
O6 C61 1.370(7) . ?
N1 C8 1.329(8) . ?
N1 C9 1.360(7) . ?
N2 C10 1.274(6) . ?
N2 N3 1.373(6) . ?
N3 C11 1.357(7) . ?
N3 H3B 0.8600 . ?
N4 C22 1.309(8) . ?
N4 C31 1.431(10) . ?
N4 H4B 0.8600 . ?
N6 C44 1.320(7) . ?
N6 C45 1.372(8) . ?
N7 C46 1.276(7) . ?
N7 N8 1.370(6) . ?
N8 C47 1.319(7) . ?
N8 H8A 0.8600 . ?
N9 C58 1.340(8) . ?
N9 C67 1.453(8) . ?
N9 H9A 0.8600 . ?
N10 C63 1.346(7) . ?
N10 C70 1.437(9) . ?
N10 H10B 0.8600 . ?
C1 C2 1.366(9) . ?
C1 C9 1.414(9) . ?
C2 C3 1.390(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.359(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.407(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(9) . ?
C5 C9 1.401(7) . ?
C6 C7 1.335(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(7) . ?
C7 H7A 0.9300 . ?
C8 C10 1.448(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.485(8) . ?
C12 C13 1.365(9) . ?
C12 C17 1.395(8) . ?
C13 C14 1.393(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.347(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.493(9) . ?
C18 C19 1.406(8) . ?
C18 C30 1.412(9) . ?
C19 C24 1.392(9) . ?
C19 C20 1.400(8) . ?
C20 C21 1.352(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.448(10) . ?
C21 C33 1.529(9) . ?
C22 C23 1.404(9) . ?
C23 C24 1.375(9) . ?
C23 H23A 0.9300 . ?
C25 C26 1.339(9) . ?
C25 C30 1.403(9) . ?
C26 C27 1.454(10) . ?
C26 H26A 0.9300 . ?
C27 N5 1.348(10) . ?
C27 N5' 1.373(9) . ?
C27 C28 1.394(11) . ?
C28 C29 1.341(10) . ?
C28 C36 1.510(10) . ?
C29 C30 1.417(9) . ?
C29 H29A 0.9300 . ?
C31 C32 1.372(16) . ?
C31 C32' 1.64(2) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32' H31B 0.8733 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N5 C34 1.559(10) . ?
N5 H5A 0.8600 . ?
C34 C35 1.565(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N5' C34' 1.561(10) . ?
N5' H5'A 0.8600 . ?
C34' C35' 1.560(10) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.391(9) . ?
C37 C45 1.423(9) . ?
C38 C39 1.424(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.348(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.389(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.403(10) . ?
C41 C45 1.420(9) . ?
C42 C43 1.365(9) . ?
C42 H42A 0.9300 . ?
C43 C44 1.413(9) . ?
C43 H43A 0.9300 . ?
C44 C46 1.434(8) . ?
C46 H46A 0.9300 . ?
C47 C48 1.499(8) . ?
C48 C53 1.381(8) . ?
C48 C49 1.398(8) . ?
C49 C50 1.364(9) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.308(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.381(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.539(8) . ?
C54 C55 1.382(8) . ?
C54 C66 1.418(7) . ?
C55 C60 1.385(8) . ?
C55 C56 1.441(8) . ?
C56 C57 1.335(8) . ?
C56 H56A 0.9300 . ?
C57 C58 1.406(9) . ?
C57 C69 1.477(8) . ?
C58 C59 1.393(8) . ?
C59 C60 1.350(8) . ?
C59 H59A 0.9300 . ?
C61 C62 1.377(7) . ?
C61 C66 1.393(8) . ?
C62 C63 1.414(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.429(9) . ?
C64 C65 1.361(8) . ?
C64 C72 1.503(9) . ?
C65 C66 1.397(8) . ?
C65 H65A 0.9300 . ?
C67 C68 1.513(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.416(12) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O2W O2W 1.192(11) 2_877 ?
