#------------------------------------------------------------------------------
#$Date: 2017-07-26 05:09:25 +0300 (Wed, 26 Jul 2017) $
#$Revision: 199333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043820.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_7043820
loop_
_publ_author_name
'Chen, Wenqian'
'Ogiwara, Naoki'
'Kadota, Kentaro'
'Panyarat, Kitt'
'Kitagawa, Susumu'
'Horike, Satoshi'
_publ_section_title
;
 Imidazolium cation transportation in a 1-D coordination polymer
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02625K
_journal_year                    2017
_chemical_formula_moiety         'C16 H26 Cu N2 O12 P3, C6 H11 N2'
_chemical_formula_sum            'C22 H37 Cu N4 O12 P3'
_chemical_formula_weight         706.00
_chemical_name_systematic        CubpyIL
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.240(4)
_cell_length_b                   23.915(5)
_cell_length_c                   24.189(5)
_cell_measurement_reflns_used    21562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4430
_cell_measurement_theta_min      2.9976
_cell_volume                     12865(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            100286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             5872
_exptl_crystal_preparation       ', ion conductivity'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1329P)²+9.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9220
_reflns_number_total             14683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02625k2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043820
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.842
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.52127(2) 0.75297(2) 0.24909(2) 0.04958(12) Uani 1 1 d . . . . .
Cu2 Cu 0.24956(2) 0.50337(2) 0.50836(2) 0.04756(12) Uani 1 1 d . . . . .
N1 N 0.61201(13) 0.75247(11) 0.24555(12) 0.0475(8) Uani 1 1 d . . . . .
N2 N 0.43090(12) 0.75707(11) 0.25357(12) 0.0496(8) Uani 1 1 d . . . . .
N3 N 0.34062(11) 0.49779(12) 0.50878(12) 0.0463(7) Uani 1 1 d . . . . .
N4 N 0.15911(12) 0.50724(13) 0.50732(12) 0.0504(8) Uani 1 1 d . . . . .
N5 N 0.27420(18) 0.8057(2) 0.59497(18) 0.1005(14) Uani 1 1 d . . . . .
N6 N 0.3367(2) 0.7407(2) 0.5767(2) 0.1207(19) Uani 1 1 d . . . . .
N7 N 0.57771(19) 0.65808(18) 0.9879(2) 0.1004(15) Uani 1 1 d . . . . .
N8 N 0.5177(2) 0.6336(2) 0.9218(3) 0.1216(18) Uani 1 1 d . . . . .
P1 P 0.52748(6) 0.87183(6) 0.17490(7) 0.1008(3) Uani 1 1 d . U . . .
P2 P 0.48583(5) 0.64072(6) 0.17289(6) 0.0836(4) Uani 1 1 d . . . . .
P4 P 0.23278(4) 0.56091(4) 0.63257(4) 0.0565(3) Uani 1 1 d . . . . .
P5 P 0.20577(5) 0.38446(5) 0.45442(5) 0.0684(3) Uani 1 1 d . . . . .
P3 P 0.55534(5) 0.70950(5) 0.37649(5) 0.0694(3) Uani 1 1 d . . . . .
P6 P 0.27052(6) 0.59883(6) 0.41082(6) 0.0884(4) Uani 1 1 d . . . . .
O1 O 0.52446(13) 0.83070(15) 0.21970(18) 0.1190(12) Uani 1 1 d . . . . .
O2 O 0.4797(2) 0.87714(17) 0.13563(17) 0.1355(15) Uani 1 1 d . . . . .
O3 O 0.59157(14) 0.87220(15) 0.14902(17) 0.1089(4) Uani 1 1 d . U . . .
O4 O 0.5362(3) 0.93192(19) 0.2079(2) 0.170(2) Uani 1 1 d . . . . .
O5 O 0.51952(15) 0.68261(19) 0.1998(2) 0.1040(15) Uani 0.808(4) 1 d . . P A 1
O6 O 0.4481(2) 0.6513(2) 0.12518(19) 0.1152(18) Uani 0.808(4) 1 d . . P A 1
O7 O 0.4451(2) 0.6108(2) 0.2210(2) 0.1201(18) Uani 0.808(4) 1 d . . P A 1
O5' O 0.5111(5) 0.6740(6) 0.2228(4) 0.047(3) Uani 0.192(4) 1 d . . P A 2
O6' O 0.4804(12) 0.6917(11) 0.1206(10) 0.156(10) Uani 0.192(4) 1 d . . P A 2
O7' O 0.4282(15) 0.6305(14) 0.1694(15) 0.191(6) Uani 0.192(4) 1 d . U P A 2
O8 O 0.52928(18) 0.59241(18) 0.15512(18) 0.1287(14) Uani 1 1 d . . . . .
O9 O 0.52333(13) 0.73660(16) 0.33105(14) 0.0947(11) Uani 1 1 d . . . . .
O10 O 0.6034(2) 0.7465(2) 0.4001(2) 0.0965(17) Uani 0.715(4) 1 d . . P B 1
O11 O 0.5913(2) 0.6536(2) 0.3651(2) 0.1111(19) Uani 0.715(4) 1 d . . P B 1
O10' O 0.6138(5) 0.7112(5) 0.3905(6) 0.116(5) Uani 0.285(4) 1 d . . P B 2
O11' O 0.5297(9) 0.6521(5) 0.3573(7) 0.153(7) Uani 0.285(4) 1 d . . P B 2
O12 O 0.50847(17) 0.6987(2) 0.42314(16) 0.1313(15) Uani 1 1 d . . . . .
O13 O 0.25135(10) 0.51737(12) 0.59235(11) 0.0624(7) Uani 1 1 d . . . . .
O14 O 0.19622(13) 0.60949(13) 0.61547(13) 0.0807(9) Uani 1 1 d . . . . .
O15 O 0.20072(14) 0.52648(12) 0.68028(13) 0.0835(9) Uani 1 1 d . . . . .
O16 O 0.29106(13) 0.58600(13) 0.66198(14) 0.0857(10) Uani 1 1 d . . . . .
O17 O 0.24468(15) 0.42987(18) 0.46717(18) 0.0744(13) Uani 0.723(4) 1 d . . P C
1
O18 O 0.1558(2) 0.3678(2) 0.49355(19) 0.0871(15) Uani 0.723(4) 1 d . . P C 1
O19 O 0.1730(2) 0.3973(2) 0.3990(2) 0.1131(18) Uani 0.723(4) 1 d . . P C 1
O17' O 0.2489(4) 0.4258(4) 0.4908(4) 0.056(2) Uani 0.277(4) 1 d . . P C 2
O18' O 0.1476(5) 0.3768(6) 0.4650(7) 0.115(5) Uani 0.277(4) 1 d . . P C 2
O19' O 0.2227(14) 0.4031(10) 0.3934(8) 0.235(12) Uani 0.277(4) 1 d . . P C 2
O20 O 0.24793(17) 0.33312(14) 0.44592(18) 0.1121(13) Uani 1 1 d . . . . .
O21 O 0.25667(12) 0.57678(13) 0.46503(14) 0.0883(10) Uani 1 1 d . . . . .
O22 O 0.2106(4) 0.6308(4) 0.3873(3) 0.149(3) Uani 0.544(4) 1 d . . P D 1
O23 O 0.3139(3) 0.6436(3) 0.4020(3) 0.140(3) Uani 0.544(4) 1 d . . P D 1
O24 O 0.2824(5) 0.5501(4) 0.3717(3) 0.293(5) Uani 0.544(4) 1 d D . P D 1
O22' O 0.2653(4) 0.6532(3) 0.3956(4) 0.110(3) Uani 0.456(4) 1 d . . P D 2
O23' O 0.3441(3) 0.5749(4) 0.4002(5) 0.174(4) Uani 0.456(4) 1 d . . P D 2
O24' O 0.2429(5) 0.5569(5) 0.3712(4) 0.171(4) Uani 0.456(4) 1 d . . P D 2
C1 C 0.64361(14) 0.72168(16) 0.20940(16) 0.0576(10) Uani 1 1 d . . . . .
H1 H 0.622791 0.698427 0.185259 0.069 Uiso 1 1 calc R U . . .
C2 C 0.70538(14) 0.72291(15) 0.20638(15) 0.0526(9) Uani 1 1 d . . . . .
H2 H 0.725362 0.701046 0.180435 0.063 Uiso 1 1 calc R U . . .
C3 C 0.73786(15) 0.75692(14) 0.24221(14) 0.0447(9) Uani 1 1 d . . . . .
C4 C 0.70450(14) 0.78926(15) 0.27951(15) 0.0515(9) Uani 1 1 d . . . . .
H4 H 0.724010 0.812870 0.304240 0.062 Uiso 1 1 calc R U . . .
C5 C 0.64274(14) 0.78595(15) 0.27938(16) 0.0548(10) Uani 1 1 d . . . . .
H5 H 0.621387 0.808152 0.304098 0.066 Uiso 1 1 calc R U . . .
C6 C 0.40023(16) 0.72558(19) 0.2889(2) 0.0838(13) Uani 1 1 d . . . . .
H6 H 0.421577 0.703184 0.313422 0.101 Uiso 1 1 calc R U . . .
C7 C 0.33819(16) 0.72442(18) 0.29094(18) 0.0732(12) Uani 1 1 d . . . . .
H7 H 0.319139 0.700683 0.315856 0.088 Uiso 1 1 calc R U . . .
C8 C 0.30430(15) 0.75749(13) 0.25707(14) 0.0437(9) Uani 1 1 d . . . . .
C9 C 0.33644(16) 0.7907(2) 0.22124(19) 0.0826(13) Uani 1 1 d . . . . .
H9 H 0.316146 0.814125 0.196858 0.099 Uiso 1 1 calc R U . . .
C10 C 0.39854(15) 0.78963(19) 0.22110(19) 0.0809(13) Uani 1 1 d . . . . .
H10 H 0.418679 0.813176 0.196749 0.097 Uiso 1 1 calc R U . . .
C11 C 0.37060(16) 0.46189(17) 0.47682(18) 0.0675(12) Uani 1 1 d . . . . .
H11 H 0.348763 0.435696 0.456712 0.081 Uiso 1 1 calc R U . . .
C12 C 0.43212(15) 0.46174(17) 0.47215(18) 0.0644(11) Uani 1 1 d . . . . .
H12 H 0.450738 0.436049 0.448903 0.077 Uiso 1 1 calc R U . . .
C13 C 0.46660(13) 0.49931(14) 0.50160(13) 0.0418(8) Uani 1 1 d . . . . .
C14 C 0.43519(14) 0.53653(15) 0.53582(15) 0.0526(9) Uani 1 1 d . . . . .
H14 H 0.455890 0.562381 0.557331 0.063 Uiso 1 1 calc R U . . .
C15 C 0.37331(14) 0.53436(16) 0.53721(16) 0.0560(10) Uani 1 1 d . . . . .
H15 H 0.353191 0.560032 0.559378 0.067 Uiso 1 1 calc R U . . .
C16 C 0.12918(14) 0.52838(18) 0.46511(16) 0.0630(11) Uani 1 1 d . . . . .
H16 H 0.150894 0.545384 0.436882 0.076 Uiso 1 1 calc R U . . .
C17 C 0.06750(15) 0.52658(17) 0.46065(16) 0.0610(11) Uani 1 1 d . . . . .
H17 H 0.048632 0.542367 0.430098 0.073 Uiso 1 1 calc R U . . .
C18 C 0.03353(14) 0.50132(14) 0.50159(14) 0.0461(9) Uani 1 1 d . . . . .
C19 C 0.06491(14) 0.47926(16) 0.54576(16) 0.0593(10) Uani 1 1 d . . . . .
H19 H 0.044223 0.461877 0.574420 0.071 Uiso 1 1 calc R U . . .
C20 C 0.12677(14) 0.48286(16) 0.54759(17) 0.0586(10) Uani 1 1 d . . . . .
H20 H 0.146882 0.467847 0.577859 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2425(2) 0.7576(3) 0.5881(3) 0.116(2) Uani 1 1 d . . . . .
H21 H 0.201093 0.753709 0.591543 0.139 Uiso 1 1 calc R U . . .
C22 C 0.2805(3) 0.7175(3) 0.5759(3) 0.124(2) Uani 1 1 d . . . . .
H22 H 0.271082 0.680450 0.568145 0.149 Uiso 1 1 calc R U . . .
C23 C 0.3309(2) 0.7938(2) 0.5892(2) 0.1044(19) Uani 1 1 d . . . . .
H23 H 0.362422 0.819008 0.593317 0.125 Uiso 1 1 calc R U . . .
C24 C 0.3956(3) 0.7133(4) 0.5645(4) 0.209(4) Uani 1 1 d . . . . .
H24A H 0.389157 0.674463 0.556450 0.313 Uiso 1 1 calc R U . . .
H24B H 0.413836 0.731142 0.533096 0.313 Uiso 1 1 calc R U . . .
H24C H 0.421635 0.716782 0.595922 0.313 Uiso 1 1 calc R U . . .
C25 C 0.2475(3) 0.8625(3) 0.6077(3) 0.144(3) Uani 1 1 d . . . . .
H25A H 0.273660 0.891191 0.592590 0.173 Uiso 1 1 calc R U . . .
H25B H 0.208896 0.865655 0.589397 0.173 Uiso 1 1 calc R U . . .
C26 C 0.2393(4) 0.8731(3) 0.6672(3) 0.172(4) Uani 1 1 d . . . . .
H26A H 0.222295 0.909654 0.672342 0.258 Uiso 1 1 calc R U . . .
H26B H 0.212625 0.845516 0.682355 0.258 Uiso 1 1 calc R U . . .
H26C H 0.277444 0.871073 0.685550 0.258 Uiso 1 1 calc R U . . .
C27 C 0.5196(3) 0.6590(2) 1.0075(3) 0.114(2) Uani 1 1 d . . . . .
H27 H 0.507777 0.668025 1.043246 0.137 Uiso 1 1 calc R U . . .
C28 C 0.4845(2) 0.6449(3) 0.9672(3) 0.128(2) Uani 1 1 d . . . . .
H28 H 0.442768 0.642944 0.969171 0.154 Uiso 1 1 calc R U . . .
C29 C 0.5740(2) 0.6423(2) 0.9367(3) 0.1018(18) Uani 1 1 d . . . . .
H29 H 0.606896 0.637742 0.913408 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6335(3) 0.6741(3) 1.0162(3) 0.159(3) Uani 1 1 d . . . . .
H30A H 0.624661 0.684099 1.053723 0.238 Uiso 1 1 calc R U . . .
H30B H 0.661042 0.643208 1.015684 0.238 Uiso 1 1 calc R U . . .
H30C H 0.651236 0.705475 0.997539 0.238 Uiso 1 1 calc R U . . .
C31 C 0.4911(8) 0.6197(9) 0.8653(8) 0.194(9) Uani 0.507(12) 1 d . . P E 1
H31A H 0.452982 0.639231 0.862888 0.232 Uiso 0.507(12) 1 calc R U P E 1
H31B H 0.517379 0.636582 0.837930 0.232 Uiso 0.507(12) 1 calc R U P E 1
C32 C 0.4825(9) 0.5746(7) 0.8510(6) 0.167(8) Uani 0.507(12) 1 d . . P E 1
H32A H 0.465708 0.574965 0.814469 0.251 Uiso 0.507(12) 1 calc R U P E 1
H32B H 0.519665 0.554269 0.850808 0.251 Uiso 0.507(12) 1 calc R U P E 1
H32C H 0.454764 0.556939 0.875961 0.251 Uiso 0.507(12) 1 calc R U P E 1
C31' C 0.5124(8) 0.6128(8) 0.8577(8) 0.200(8) Uani 0.493(12) 1 d . . P E 2
H31C H 0.542806 0.629456 0.834095 0.240 Uiso 0.493(12) 1 calc R U P E 2
H31D H 0.513475 0.572371 0.854223 0.240 Uiso 0.493(12) 1 calc R U P E 2
C32' C 0.4610(11) 0.6325(19) 0.8490(14) 0.46(2) Uani 0.493(12) 1 d . . P E 2
H32D H 0.449060 0.624363 0.811755 0.687 Uiso 0.493(12) 1 calc R U P E 2
H32E H 0.432900 0.615941 0.874286 0.687 Uiso 0.493(12) 1 calc R U P E 2
H32F H 0.461830 0.672245 0.854433 0.687 Uiso 0.493(12) 1 calc R U P E 2
C33 C 0.6179(4) 0.8364(4) 0.1210(4) 0.311(4) Uani 1 1 d . . . . .
H33A H 0.657285 0.849708 0.111453 0.467 Uiso 1 1 calc R U . . .
H33B H 0.621471 0.802481 0.142045 0.467 Uiso 1 1 calc R U . . .
H33C H 0.595429 0.829179 0.087914 0.467 Uiso 1 1 calc R U . . .
C34 C 0.5285(5) 0.9819(3) 0.1789(4) 0.235(5) Uani 1 1 d . . . . .
H34A H 0.534974 1.012941 0.203428 0.353 Uiso 1 1 calc R U . . .
H34B H 0.556840 0.983633 0.149055 0.353 Uiso 1 1 calc R U . . .
H34C H 0.488358 0.983602 0.164415 0.353 Uiso 1 1 calc R U . . .
C35 C 0.4020(3) 0.5767(4) 0.2112(4) 0.205(4) Uani 1 1 d . . . . .
H35A H 0.384638 0.564509 0.245488 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35B H 0.371799 0.595119 0.189408 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35C H 0.417116 0.544945 0.191318 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35D H 0.359453 0.572288 0.205835 0.307 Uiso 0.192(4) 1 calc R U P A 2
H35E H 0.422101 0.542539 0.201640 0.307 Uiso 0.192(4) 1 calc R U P A 2
H35F H 0.409836 0.585562 0.249219 0.307 Uiso 0.192(4) 1 calc R U P A 2
C36 C 0.5745(3) 0.5719(3) 0.1904(3) 0.158(3) Uani 1 1 d . . . . .
H36A H 0.596133 0.542558 0.172014 0.237 Uiso 1 1 calc R U . . .
H36B H 0.601656 0.601639 0.199629 0.237 Uiso 1 1 calc R U . . .
H36C H 0.556467 0.557506 0.223509 0.237 Uiso 1 1 calc R U . . .
C37 C 0.1728(3) 0.5568(2) 0.7246(2) 0.118(2) Uani 1 1 d . . . . .
H37A H 0.155272 0.530928 0.750311 0.177 Uiso 1 1 calc R U . . .
H37B H 0.202405 0.579135 0.743183 0.177 Uiso 1 1 calc R U . . .
H37C H 0.141934 0.580665 0.709915 0.177 Uiso 1 1 calc R U . . .
C38 C 0.3356(2) 0.5498(3) 0.6852(2) 0.118(2) Uani 1 1 d . . . . .
H38A H 0.367323 0.571860 0.701039 0.177 Uiso 1 1 calc R U . . .
H38B H 0.317681 0.527012 0.713334 0.177 Uiso 1 1 calc R U . . .
H38C H 0.351868 0.526299 0.656662 0.177 Uiso 1 1 calc R U . . .
C39 C 0.2100(5) 0.4119(4) 0.3512(3) 0.215(5) Uani 1 1 d . . . . .
H39A H 0.184565 0.418835 0.319914 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39B H 0.232908 0.444974 0.359371 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39C H 0.236894 0.381650 0.343021 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39D H 0.244936 0.423114 0.330672 0.322 Uiso 0.277(4) 1 calc R U P C 2
H39E H 0.192977 0.379015 0.334821 0.322 Uiso 0.277(4) 1 calc R U P C 2
H39F H 0.180898 0.441571 0.350689 0.322 Uiso 0.277(4) 1 calc R U P C 2
C40 C 0.2244(4) 0.2801(3) 0.4302(3) 0.159(3) Uani 1 1 d . . . . .
H40A H 0.256712 0.253715 0.426883 0.239 Uiso 1 1 calc R U . . .
H40B H 0.196479 0.267457 0.457686 0.239 Uiso 1 1 calc R U . . .
H40C H 0.204190 0.283511 0.395252 0.239 Uiso 1 1 calc R U . . .
C41 C 0.5289(4) 0.6821(3) 0.4781(3) 0.171(4) Uani 1 1 d . . . . .
H41A H 0.494710 0.677055 0.501903 0.256 Uiso 1 1 calc R U . . .
H41B H 0.550803 0.647575 0.475615 0.256 Uiso 1 1 calc R U . . .
H41C H 0.554496 0.710613 0.493065 0.256 Uiso 1 1 calc R U . . .
C42 C 0.5587(5) 0.6065(3) 0.3506(4) 0.198(4) Uani 1 1 d . . . . .
H42A H 0.585722 0.575696 0.344855 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42B H 0.531119 0.597426 0.379761 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42C H 0.536772 0.613669 0.317190 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42D H 0.531649 0.577729 0.338505 0.297 Uiso 0.285(4) 1 calc R U P B 2
H42E H 0.589531 0.611835 0.323300 0.297 Uiso 0.285(4) 1 calc R U P B 2
H42F H 0.576834 0.595616 0.384999 0.297 Uiso 0.285(4) 1 calc R U P B 2
C43 C 0.2597(5) 0.5612(5) 0.3146(3) 0.291(6) Uani 1 1 d D . . . .
H43A H 0.268046 0.529531 0.291502 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43B H 0.217037 0.567476 0.315864 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43C H 0.279268 0.593688 0.299892 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43D H 0.239492 0.532688 0.293733 0.437 Uiso 0.456(4) 1 calc R U P D 2
H43E H 0.248418 0.597322 0.300769 0.437 Uiso 0.456(4) 1 calc R U P D 2
H43F H 0.302358 0.556472 0.311243 0.437 Uiso 0.456(4) 1 calc R U P D 2
C44 C 0.3842(4) 0.6173(5) 0.4076(4) 0.298(4) Uani 1 1 d . . . . .
H44A H 0.413028 0.646584 0.401772 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44B H 0.389641 0.601654 0.443781 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44C H 0.389931 0.588594 0.380272 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44D H 0.424266 0.603505 0.401629 0.447 Uiso 0.456(4) 1 calc R U P D 2
H44E H 0.375861 0.646665 0.381658 0.447 Uiso 0.456(4) 1 calc R U P D 2
H44F H 0.380841 0.631482 0.444537 0.447 Uiso 0.456(4) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_3
O1 Cu1 O5' 140.3(3) .
O1 Cu1 N2 90.52(11) .
O5' Cu1 N2 87.1(3) .
O1 Cu1 N1 87.41(11) .
O5' Cu1 N1 95.4(3) .
N2 Cu1 N1 177.46(11) .
O1 Cu1 O9 122.01(17) .
O5' Cu1 O9 97.6(3) .
N2 Cu1 O9 88.81(12) .
N1 Cu1 O9 91.03(12) .
O1 Cu1 O5 123.79(19) .
N2 Cu1 O5 92.98(13) .
N1 Cu1 O5 89.40(12) .
O9 Cu1 O5 114.15(18) .
O17' Cu2 N4 92.0(3) .
N4 Cu2 O17 88.87(13) .
O17' Cu2 N3 86.8(3) .
N4 Cu2 N3 178.78(12) .
O17 Cu2 N3 89.93(13) .
O17' Cu2 O21 136.1(3) .
N4 Cu2 O21 91.79(11) .
O17 Cu2 O21 119.74(17) .
N3 Cu2 O21 88.96(11) .
O17' Cu2 O13 112.3(3) .
N4 Cu2 O13 91.38(11) .
O17 Cu2 O13 128.90(15) .
N3 Cu2 O13 89.23(10) .
O21 Cu2 O13 111.32(13) .
C5 N1 C1 117.4(3) .
C5 N1 Cu1 118.8(2) .
C1 N1 Cu1 123.7(2) .
C10 N2 C6 115.9(3) .
C10 N2 Cu1 122.7(2) .
C6 N2 Cu1 121.3(2) .
C15 N3 C11 116.7(3) .
C15 N3 Cu2 120.3(2) .
C11 N3 Cu2 122.6(2) .
C16 N4 C20 117.2(3) .
C16 N4 Cu2 122.1(2) .
C20 N4 Cu2 120.4(2) .
C23 N5 C21 107.7(5) .
C23 N5 C25 126.7(5) .
C21 N5 C25 125.6(5) .
C23 N6 C22 107.8(5) .
C23 N6 C24 123.8(6) .
C22 N6 C24 128.4(6) .
C29 N7 C27 105.9(5) .
C29 N7 C30 125.1(5) .
C27 N7 C30 129.0(6) .
C29 N8 C28 105.3(6) .
C29 N8 C31 130.3(8) .
C28 N8 C31 124.1(8) .
C29 N8 C31' 112.1(8) .
C28 N8 C31' 142.5(8) .
O2 P1 O1 121.1(2) .
O2 P1 O3 114.3(3) .
O1 P1 O3 110.08(19) .
O2 P1 O4 109.3(3) .
O1 P1 O4 103.4(3) .
O3 P1 O4 94.7(3) .
O5 P2 O6 123.4(3) .
O7' P2 O5' 120.1(16) .
O7' P2 O8 116.7(15) .
O5 P2 O8 108.8(2) .
O6 P2 O8 105.5(3) .
O5' P2 O8 111.7(5) .
O5 P2 O7 106.0(3) .
O6 P2 O7 108.8(3) .
O8 P2 O7 102.3(3) .
O7' P2 O6' 90.9(17) .
O5' P2 O6' 103.2(9) .
O8 P2 O6' 110.8(8) .
O14 P4 O13 121.43(18) .
O14 P4 O15 111.37(18) .
O13 P4 O15 103.75(17) .
O14 P4 O16 106.05(18) .
O13 P4 O16 109.28(16) .
O15 P4 O16 103.64(18) .
O17 P5 O18 120.8(3) .
O17 P5 O19 108.7(3) .
O18 P5 O19 104.3(3) .
O18' P5 O20 120.1(6) .
O17 P5 O20 105.3(2) .
O18 P5 O20 108.5(3) .
O19 P5 O20 108.9(3) .
O18' P5 O19' 116.6(13) .
O20 P5 O19' 87.5(9) .
O18' P5 O17' 123.3(7) .
O20 P5 O17' 101.2(3) .
O19' P5 O17' 101.0(11) .
O10' P3 O9 130.4(6) .
O9 P3 O10 111.8(3) .
O10' P3 O11' 117.1(9) .
O9 P3 O11' 89.3(6) .
O10' P3 O12 118.0(7) .
O9 P3 O12 107.0(2) .
O10 P3 O12 107.4(3) .
O11' P3 O12 79.9(7) .
O9 P3 O11 119.3(3) .
O10 P3 O11 101.8(3) .
O12 P3 O11 108.9(3) .
O22' P6 O21 125.3(4) .
O21 P6 O23 122.8(4) .
O21 P6 O24 108.7(3) .
O23 P6 O24 110.9(5) .
O22' P6 O24' 115.3(6) .
O21 P6 O24' 104.2(5) .
O21 P6 O22 108.1(3) .
O23 P6 O22 98.3(5) .
O24 P6 O22 106.4(5) .
O22' P6 O23' 110.7(5) .
O21 P6 O23' 102.2(4) .
O24' P6 O23' 94.0(6) .
P1 O1 Cu1 153.2(3) .
C33 O3 P1 130.4(5) .
C34 O4 P1 119.1(5) .
P2 O5 Cu1 148.9(2) .
C35 O7 P2 124.0(6) .
P2 O5' Cu1 140.5(8) .
P2 O7' C35 115(2) .
C36 O8 P2 122.1(4) .
P3 O9 Cu1 146.6(2) .
C42 O11 P3 117.8(5) .
C42 O11' P3 127.3(14) .
C41 O12 P3 119.8(4) .
P4 O13 Cu2 139.08(18) .
C37 O15 P4 118.4(3) .
C38 O16 P4 120.7(3) .
P5 O17 Cu2 143.4(2) .
C39 O19 P5 117.7(5) .
P5 O17' Cu2 135.6(5) .
C39 O19' P5 151(3) .
C40 O20 P5 121.0(4) .
P6 O21 Cu2 142.4(2) .
P6 O23 C44 109.1(6) .
C43 O24 P6 112.3(7) .
C44 O23' P6 110.5(7) .
C43 O24' P6 117.0(9) .
N1 C1 C2 123.1(3) .
N1 C1 H1 118.5 .
C2 C1 H1 118.5 .
C1 C2 C3 119.9(3) .
C1 C2 H2 120.1 .
C3 C2 H2 120.1 .
C2 C3 C4 116.7(3) .
C2 C3 C8 122.2(3) 6_656
C4 C3 C8 121.1(3) 6_656
C5 C4 C3 119.7(3) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
N1 C5 C4 123.2(3) .
N1 C5 H5 118.4 .
C4 C5 H5 118.4 .
N2 C6 C7 123.2(4) .
N2 C6 H6 118.4 .
C7 C6 H6 118.4 .
C8 C7 C6 121.2(4) .
C8 C7 H7 119.4 .
C6 C7 H7 119.4 .
C7 C8 C9 115.2(3) .
C7 C8 C3 122.6(3) 6_556
C9 C8 C3 122.2(3) 6_556
C8 C9 C10 120.7(4) .
C8 C9 H9 119.7 .
C10 C9 H9 119.7 .
N2 C10 C9 123.7(4) .
N2 C10 H10 118.1 .
C9 C10 H10 118.1 .
N3 C11 C12 123.2(3) .
N3 C11 H11 118.4 .
C12 C11 H11 118.4 .
C11 C12 C13 120.6(3) .
C11 C12 H12 119.7 .
C13 C12 H12 119.7 .
C12 C13 C14 116.2(3) .
C12 C13 C13 122.8(4) 5_666
C14 C13 C13 120.9(4) 5_666
C15 C14 C13 119.2(3) .
C15 C14 H14 120.4 .
C13 C14 H14 120.4 .
N3 C15 C14 124.0(3) .
N3 C15 H15 118.0 .
C14 C15 H15 118.0 .
N4 C16 C17 123.5(3) .
N4 C16 H16 118.3 .
C17 C16 H16 118.3 .
C16 C17 C18 120.1(3) .
C16 C17 H17 120.0 .
C18 C17 H17 120.0 .
C19 C18 C17 116.4(3) .
C19 C18 C18 121.9(4) 5_566
C17 C18 C18 121.8(4) 5_566
C20 C19 C18 120.3(3) .
C20 C19 H19 119.8 .
C18 C19 H19 119.8 .
N4 C20 C19 122.5(3) .
N4 C20 H20 118.7 .
C19 C20 H20 118.7 .
C22 C21 N5 108.2(5) .
C22 C21 H21 125.9 .
N5 C21 H21 125.9 .
C21 C22 N6 106.9(6) .
C21 C22 H22 126.6 .
N6 C22 H22 126.6 .
N5 C23 N6 109.4(5) .
N5 C23 H23 125.3 .
N6 C23 H23 125.3 .
N6 C24 H24A 109.5 .
N6 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
N6 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C26 C25 N5 113.7(6) .
C26 C25 H25A 108.8 .
N5 C25 H25A 108.8 .
C26 C25 H25B 108.8 .
N5 C25 H25B 108.8 .
H25A C25 H25B 107.7 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 N7 107.7(6) .
C28 C27 H27 126.2 .
N7 C27 H27 126.2 .
C27 C28 N8 109.5(5) .
C27 C28 H28 125.2 .
N8 C28 H28 125.2 .
N7 C29 N8 111.6(5) .
N7 C29 H29 124.2 .
N8 C29 H29 124.2 .
N7 C30 H30A 109.5 .
N7 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
N7 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 N8 122.5(19) .
C32 C31 H31A 106.7 .
N8 C31 H31A 106.7 .
C32 C31 H31B 106.7 .
N8 C31 H31B 106.7 .
H31A C31 H31B 106.6 .
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 .
C32' C31' N8 96(2) .
C32' C31' H31C 112.5 .
N8 C31' H31C 112.5 .
C32' C31' H31D 112.5 .
N8 C31' H31D 112.5 .
H31C C31' H31D 110.0 .
C31' C32' H32D 109.5 .
C31' C32' H32E 109.5 .
H32D C32' H32E 109.5 .
C31' C32' H32F 109.4 .
H32D C32' H32F 109.5 .
H32E C32' H32F 109.5 .
O3 C33 H33A 109.5 .
O3 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
O3 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
O4 C34 H34A 109.5 .
O4 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
O4 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
O7 C35 H35A 109.5 .
O7 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
O7 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
O7' C35 H35D 109.5 .
O7' C35 H35E 109.5 .
H35D C35 H35E 109.5 .
O7' C35 H35F 109.5 .
H35D C35 H35F 109.5 .
H35E C35 H35F 109.5 .
O8 C36 H36A 109.5 .
O8 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
O8 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O15 C37 H37A 109.5 .
O15 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O15 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
O16 C38 H38A 109.5 .
O16 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
O16 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
O19 C39 H39A 109.5 .
O19 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
O19 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O19' C39 H39D 109.5 .
O19' C39 H39E 109.5 .
H39D C39 H39E 109.5 .
O19' C39 H39F 109.5 .
H39D C39 H39F 109.5 .
H39E C39 H39F 109.5 .
O20 C40 H40A 109.5 .
O20 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O20 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O12 C41 H41A 109.5 .
O12 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
O12 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O11 C42 H42A 109.5 .
O11 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
O11 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
O11' C42 H42D 109.5 .
O11' C42 H42E 109.5 .
H42D C42 H42E 109.5 .
O11' C42 H42F 109.5 .
H42D C42 H42F 109.5 .
H42E C42 H42F 109.5 .
O24 C43 H43A 109.5 .
O24 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
O24 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
O24' C43 H43D 109.5 .
O24' C43 H43E 109.5 .
H43D C43 H43E 109.5 .
O24' C43 H43F 109.5 .
H43D C43 H43F 109.5 .
H43E C43 H43F 109.5 .
O23 C44 H44A 109.5 .
O23 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
O23 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O23' C44 H44D 109.5 .
O23' C44 H44E 109.5 .
H44D C44 H44E 109.5 .
O23' C44 H44F 109.5 .
H44D C44 H44F 109.5 .
H44E C44 H44F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.991(3) .
Cu1 O5' 2.005(13) .
Cu1 N2 2.015(3) .
Cu1 N1 2.020(3) .
Cu1 O9 2.021(3) .
Cu1 O5 2.062(4) .
Cu2 O17' 1.904(9) .
Cu2 N4 2.014(3) .
Cu2 O17 2.024(4) .
Cu2 N3 2.030(3) .
Cu2 O21 2.051(3) .
Cu2 O13 2.059(3) .
N1 C5 1.334(4) .
N1 C1 1.342(5) .
N2 C10 1.319(5) .
N2 C6 1.327(5) .
N3 C15 1.329(4) .
N3 C11 1.334(5) .
N4 C16 1.320(5) .
N4 C20 1.344(5) .
N5 C23 1.300(6) .
N5 C21 1.360(7) .
N5 C25 1.515(8) .
N6 C23 1.312(7) .
N6 C22 1.367(8) .
N6 C24 1.493(8) .
N7 C29 1.297(7) .
N7 C27 1.376(7) .
N7 C30 1.467(8) .
N8 C29 1.320(7) .
N8 C28 1.351(8) .
N8 C31 1.526(18) .
N8 C31' 1.63(2) .
P1 O2 1.431(4) .
P1 O1 1.465(4) .
P1 O3 1.557(4) .
P1 O4 1.655(5) .
P2 O7' 1.31(3) .
P2 O5 1.411(4) .
P2 O6 1.449(5) .
P2 O5' 1.551(11) .
P2 O8 1.566(4) .
P2 O7 1.639(5) .
P2 O6' 1.76(3) .
P4 O14 1.477(3) .
P4 O13 1.484(3) .
P4 O15 1.587(3) .
P4 O16 1.596(3) .
P5 O18' 1.331(11) .
P5 O17 1.423(4) .
P5 O18 1.512(5) .
P5 O19 1.556(5) .
P5 O20 1.558(4) .
P5 O19' 1.59(2) .
P5 O17' 1.634(9) .
P3 O10' 1.345(10) .
P3 O9 1.461(3) .
P3 O10 1.500(5) .
P3 O11' 1.557(14) .
P3 O12 1.558(4) .
P3 O11 1.583(5) .
P6 O22' 1.355(8) .
P6 O21 1.447(3) .
P6 O23 1.457(7) .
P6 O24 1.524(9) .
P6 O24' 1.518(11) .
P6 O22 1.639(8) .
P6 O23' 1.753(8) .
O3 C33 1.239(9) .
O4 C34 1.397(8) .
O7 C35 1.282(9) .
O7' C35 1.74(4) .
O8 C36 1.406(8) .
O11 C42 1.385(9) .
O11' C42 1.278(17) .
O12 C41 1.461(7) .
O15 C37 1.436(6) .
O16 C38 1.431(6) .
O19 C39 1.462(10) .
O19' C39 1.08(2) .
O20 C40 1.423(7) .
O23 C44 1.692(12) .
O24 C43 1.493(8) .
O23' C44 1.361(12) .
O24' C43 1.421(12) .
C1 C2 1.376(4) .
C1 H1 0.9300 .
C2 C3 1.391(5) .
C2 H2 0.9300 .
C3 C4 1.401(5) .
C3 C8 1.478(5) 6_656
C4 C5 1.376(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.381(5) .
C6 H6 0.9300 .
C7 C8 1.366(5) .
C7 H7 0.9300 .
C8 C9 1.376(5) .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.373(5) .
C11 H11 0.9300 .
C12 C13 1.379(5) .
C12 H12 0.9300 .
C13 C14 1.402(5) .
C13 C13 1.488(6) 5_666
C14 C15 1.378(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.376(5) .
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.381(5) .
C18 C18 1.495(6) 5_566
C19 C20 1.379(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.311(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.471(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.294(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.15(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C31' C32' 1.25(3) .
C31' H31C 0.9700 .
C31' H31D 0.9700 .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
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 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C39 H39D 0.9600 .
C39 H39E 0.9600 .
C39 H39F 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C42 H42D 0.9600 .
C42 H42E 0.9600 .
C42 H42F 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 H43D 0.9600 .
C43 H43E 0.9600 .
C43 H43F 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C44 H44D 0.9600 .
C44 H44E 0.9600 .
C44 H44F 0.9600 .
